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 2rk7_1_B 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 ATXXXXXXGK 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 0.000 175.973 176.000 -0.045 0.000 1.003 4 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 4 Q CB 0.000 28.756 28.738 0.031 0.000 1.108 5 L N -0.597 120.576 121.223 -0.083 0.000 2.477 5 L HA 0.220 4.551 4.340 -0.015 0.000 0.220 5 L C 0.472 177.018 176.870 -0.539 0.000 1.106 5 L CA 0.757 55.431 54.840 -0.275 0.000 0.851 5 L CB 0.015 41.893 42.059 -0.301 0.000 0.994 5 L HN 0.615 nan 8.230 nan 0.000 0.462 6 H N -1.590 117.478 119.070 -0.003 0.000 4.528 6 H HA 0.311 4.858 4.556 -0.015 0.000 0.354 6 H C 0.083 175.402 175.328 -0.015 0.000 1.295 6 H CA -0.374 55.668 56.048 -0.010 0.000 0.752 6 H CB 0.255 30.010 29.762 -0.012 0.000 1.173 6 H HN -0.075 nan 8.280 nan 0.000 0.650 7 N N 0.389 119.172 118.700 0.138 0.000 2.545 7 N HA 0.135 4.866 4.740 -0.015 0.000 0.283 7 N C 0.527 176.032 175.510 -0.009 0.000 1.596 7 N CA 0.409 53.482 53.050 0.039 0.000 0.862 7 N CB 0.272 38.763 38.487 0.008 0.000 1.422 7 N HN 0.622 nan 8.380 nan 0.000 0.489 8 G N 0.574 109.385 108.800 0.019 0.000 2.408 8 G HA2 -0.005 3.946 3.960 -0.015 0.000 0.213 8 G HA3 -0.005 3.946 3.960 -0.015 0.000 0.213 8 G C 1.089 175.989 174.900 0.000 0.000 1.177 8 G CA 0.306 45.393 45.100 -0.022 0.000 0.802 8 G HN 0.189 nan 8.290 nan 0.000 0.533 9 L N 1.044 122.312 121.223 0.074 0.000 2.395 9 L HA 0.154 4.486 4.340 -0.015 0.000 0.218 9 L C 0.412 177.402 176.870 0.202 0.000 1.130 9 L CA 0.461 55.394 54.840 0.156 0.000 0.826 9 L CB -0.832 41.300 42.059 0.122 0.000 0.941 9 L HN 0.151 nan 8.230 nan 0.000 0.451 10 D N -0.588 119.871 120.400 0.099 0.000 2.380 10 D HA 0.043 4.674 4.640 -0.015 0.000 0.230 10 D C 0.542 176.878 176.300 0.059 0.000 1.154 10 D CA -0.161 53.899 54.000 0.100 0.000 0.859 10 D CB 0.443 41.271 40.800 0.047 0.000 1.045 10 D HN -0.020 nan 8.370 nan 0.000 0.495 11 F N 1.781 121.740 119.950 0.015 0.000 2.692 11 F HA 0.030 4.548 4.527 -0.015 0.000 0.303 11 F C 2.282 178.092 175.800 0.017 0.000 1.114 11 F CA -0.144 57.864 58.000 0.013 0.000 1.361 11 F CB 0.346 39.351 39.000 0.008 0.000 1.063 11 F HN 0.301 nan 8.300 nan 0.000 0.550 12 S N 0.421 116.193 115.700 0.119 0.000 2.387 12 S HA -0.303 4.158 4.470 -0.015 0.000 0.230 12 S C 2.420 177.050 174.600 0.051 0.000 1.035 12 S CA 1.350 59.595 58.200 0.075 0.000 1.014 12 S CB -0.427 62.800 63.200 0.046 0.000 0.836 12 S HN 0.468 nan 8.310 nan 0.000 0.466 13 A N 1.036 123.866 122.820 0.017 0.000 2.067 13 A HA -0.040 4.271 4.320 -0.015 0.000 0.219 13 A C 1.885 179.501 177.584 0.054 0.000 1.158 13 A CA 1.082 53.125 52.037 0.010 0.000 0.661 13 A CB -0.149 18.834 19.000 -0.029 0.000 0.801 13 A HN 0.185 nan 8.150 nan 0.000 0.452 14 K N -0.217 120.237 120.400 0.090 0.000 2.426 14 K HA 0.168 4.479 4.320 -0.015 0.000 0.193 14 K C 0.106 176.834 176.600 0.212 0.000 1.028 14 K CA 0.076 56.481 56.287 0.197 0.000 1.047 14 K CB -0.202 32.455 32.500 0.262 0.000 0.821 14 K HN 0.286 nan 8.250 nan 0.000 0.513 15 V N 3.614 123.601 119.914 0.121 0.000 2.439 15 V HA 0.061 4.172 4.120 -0.015 0.000 0.271 15 V C 1.552 177.641 176.094 -0.008 0.000 1.040 15 V CA -0.024 62.312 62.300 0.060 0.000 1.002 15 V CB 0.351 32.196 31.823 0.036 0.000 1.000 15 V HN 0.177 nan 8.190 nan 0.000 0.477 16 I N 1.588 122.122 120.570 -0.060 0.000 3.941 16 I HA 0.404 4.565 4.170 -0.015 0.000 0.321 16 I C 0.616 176.628 176.117 -0.174 0.000 1.284 16 I CA 0.359 61.570 61.300 -0.147 0.000 1.226 16 I CB 0.320 38.162 38.000 -0.263 0.000 1.045 16 I HN 0.629 nan 8.210 nan 0.000 0.420 17 Q N 1.256 120.920 119.800 -0.226 0.000 2.320 17 Q HA 0.524 4.855 4.340 -0.015 0.000 0.272 17 Q C -0.081 175.801 176.000 -0.196 0.000 1.023 17 Q CA 0.057 55.684 55.803 -0.293 0.000 0.855 17 Q CB 2.169 30.512 28.738 -0.659 0.000 1.367 17 Q HN 0.485 nan 8.270 nan 0.000 0.406 18 G N 1.764 110.489 108.800 -0.125 0.000 2.553 18 G HA2 -0.162 3.789 3.960 -0.015 0.000 0.242 18 G HA3 -0.162 3.789 3.960 -0.015 0.000 0.242 18 G C -0.748 174.126 174.900 -0.043 0.000 1.277 18 G CA -0.145 44.913 45.100 -0.070 0.000 0.910 18 G HN 1.228 nan 8.290 nan 0.000 0.576 19 S N -1.639 114.047 115.700 -0.023 0.000 2.562 19 S HA 0.538 4.999 4.470 -0.015 0.000 0.274 19 S C 1.079 175.683 174.600 0.006 0.000 1.160 19 S CA 0.297 58.494 58.200 -0.006 0.000 0.933 19 S CB 1.197 64.394 63.200 -0.005 0.000 1.100 19 S HN 1.146 nan 8.310 nan 0.000 0.468 20 L N 2.593 123.828 121.223 0.020 0.000 2.127 20 L HA -0.071 4.260 4.340 -0.015 0.000 0.211 20 L C 1.638 178.524 176.870 0.027 0.000 1.089 20 L CA 1.260 56.118 54.840 0.030 0.000 0.757 20 L CB -0.358 41.731 42.059 0.051 0.000 0.899 20 L HN 0.662 nan 8.230 nan 0.000 0.434 21 D N -0.565 119.848 120.400 0.023 0.000 2.218 21 D HA -0.124 4.507 4.640 -0.015 0.000 0.204 21 D C 2.330 178.638 176.300 0.015 0.000 0.976 21 D CA 1.152 55.164 54.000 0.020 0.000 0.853 21 D CB 0.001 40.811 40.800 0.016 0.000 0.939 21 D HN 0.217 nan 8.370 nan 0.000 0.481 22 S N 0.212 115.918 115.700 0.009 0.000 2.406 22 S HA 0.004 4.465 4.470 -0.015 0.000 0.228 22 S C 1.178 175.781 174.600 0.004 0.000 1.020 22 S CA 0.093 58.295 58.200 0.004 0.000 0.965 22 S CB 0.067 63.266 63.200 -0.002 0.000 0.798 22 S HN 0.221 nan 8.310 nan 0.000 0.488 23 L N 2.613 123.840 121.223 0.006 0.000 2.456 23 L HA 0.197 4.528 4.340 -0.015 0.000 0.272 23 L C -2.331 174.546 176.870 0.011 0.000 1.189 23 L CA -1.844 52.997 54.840 0.001 0.000 0.846 23 L CB -0.479 41.583 42.059 0.005 0.000 1.111 23 L HN -0.035 nan 8.230 nan 0.000 0.475 24 P HA -0.077 nan 4.420 nan 0.000 0.265 24 P C 0.257 177.592 177.300 0.058 0.000 1.187 24 P CA 0.061 63.178 63.100 0.029 0.000 0.766 24 P CB 0.492 32.206 31.700 0.023 0.000 0.820 25 Q N 2.143 121.984 119.800 0.068 0.000 2.096 25 Q HA -0.287 4.044 4.340 -0.015 0.000 0.208 25 Q C 1.332 177.403 176.000 0.119 0.000 0.993 25 Q CA 1.721 57.571 55.803 0.078 0.000 0.862 25 Q CB -0.057 28.719 28.738 0.064 0.000 0.915 25 Q HN 0.387 nan 8.270 nan 0.000 0.416 26 E N -0.367 119.931 120.200 0.164 0.000 2.152 26 E HA -0.109 4.233 4.350 -0.015 0.000 0.192 26 E C 2.155 178.992 176.600 0.395 0.000 0.983 26 E CA 0.949 57.501 56.400 0.253 0.000 0.818 26 E CB -0.089 29.767 29.700 0.261 0.000 0.758 26 E HN 0.283 nan 8.360 nan 0.000 0.467 27 V N 1.458 121.531 119.914 0.265 0.000 2.295 27 V HA -0.227 3.884 4.120 -0.015 0.000 0.246 27 V C 2.607 178.798 176.094 0.161 0.000 1.049 27 V CA 1.787 64.142 62.300 0.092 0.000 1.024 27 V CB -0.527 31.187 31.823 -0.182 0.000 0.648 27 V HN 0.188 nan 8.190 nan 0.000 0.447 28 R N 0.247 120.813 120.500 0.111 0.000 2.083 28 R HA -0.208 4.123 4.340 -0.015 0.000 0.237 28 R C 2.473 178.838 176.300 0.109 0.000 1.137 28 R CA 1.902 58.055 56.100 0.087 0.000 0.951 28 R CB -0.232 30.109 30.300 0.069 0.000 0.851 28 R HN 0.450 nan 8.270 nan 0.000 0.434 29 K N -0.488 120.001 120.400 0.147 0.000 2.063 29 K HA -0.200 4.111 4.320 -0.015 0.000 0.208 29 K C 1.970 178.686 176.600 0.193 0.000 1.048 29 K CA 1.659 58.034 56.287 0.147 0.000 0.928 29 K CB -0.332 32.254 32.500 0.143 0.000 0.713 29 K HN 0.139 nan 8.250 nan 0.000 0.442 30 F N 1.502 121.520 119.950 0.115 0.000 2.102 30 F HA -0.208 4.310 4.527 -0.015 0.000 0.298 30 F C 1.926 177.765 175.800 0.064 0.000 1.105 30 F CA 1.114 59.189 58.000 0.125 0.000 1.239 30 F CB -0.519 38.640 39.000 0.265 0.000 0.991 30 F HN -0.277 nan 8.300 nan 0.000 0.474 31 V N 1.747 121.596 119.914 -0.108 0.000 2.261 31 V HA -0.306 3.805 4.120 -0.015 0.000 0.246 31 V C 2.462 178.409 176.094 -0.244 0.000 1.047 31 V CA 2.307 64.460 62.300 -0.246 0.000 1.015 31 V CB -1.080 30.681 31.823 -0.104 0.000 0.642 31 V HN 0.545 nan 8.190 nan 0.000 0.446 32 E N 0.897 121.017 120.200 -0.134 0.000 2.106 32 E HA -0.115 4.226 4.350 -0.015 0.000 0.192 32 E C 2.298 178.792 176.600 -0.177 0.000 0.984 32 E CA 1.445 57.752 56.400 -0.155 0.000 0.806 32 E CB -0.793 28.910 29.700 0.006 0.000 0.750 32 E HN 0.479 nan 8.360 nan 0.000 0.458 33 G N 1.446 110.196 108.800 -0.083 0.000 2.421 33 G HA2 -0.269 3.682 3.960 -0.015 0.000 0.216 33 G HA3 -0.269 3.682 3.960 -0.015 0.000 0.216 33 G C 1.618 176.463 174.900 -0.092 0.000 1.171 33 G CA 0.893 45.969 45.100 -0.039 0.000 0.775 33 G HN 0.173 nan 8.290 nan 0.000 0.543 34 N N 0.913 119.509 118.700 -0.172 0.000 2.354 34 N HA 0.011 4.742 4.740 -0.015 0.000 0.179 34 N C 2.510 177.878 175.510 -0.237 0.000 1.021 34 N CA 0.913 53.858 53.050 -0.176 0.000 0.887 34 N CB -0.142 38.188 38.487 -0.262 0.000 0.974 34 N HN 0.305 nan 8.380 nan 0.000 0.437 35 A N 1.306 123.871 122.820 -0.425 0.000 1.902 35 A HA -0.165 4.146 4.320 -0.015 0.000 0.217 35 A C 2.169 179.363 177.584 -0.649 0.000 1.181 35 A CA 1.193 52.800 52.037 -0.717 0.000 0.623 35 A CB -0.531 17.669 19.000 -1.334 0.000 0.818 35 A HN 0.274 nan 8.150 nan 0.000 0.443 36 Q N -1.117 118.415 119.800 -0.448 0.000 2.096 36 Q HA -0.164 4.167 4.340 -0.015 0.000 0.204 36 Q C 2.081 178.096 176.000 0.025 0.000 0.982 36 Q CA 1.658 57.453 55.803 -0.013 0.000 0.850 36 Q CB -0.300 28.479 28.738 0.068 0.000 0.901 36 Q HN 0.639 nan 8.270 nan 0.000 0.422 37 L N -0.635 120.579 121.223 -0.016 0.000 2.044 37 L HA -0.098 4.233 4.340 -0.015 0.000 0.205 37 L C 1.863 178.745 176.870 0.019 0.000 1.075 37 L CA 1.666 56.519 54.840 0.022 0.000 0.747 37 L CB -0.321 41.769 42.059 0.052 0.000 0.903 37 L HN 0.237 nan 8.230 nan 0.000 0.435 38 C N -0.442 118.859 119.300 0.002 0.000 2.563 38 C HA 0.147 4.598 4.460 -0.015 0.000 0.268 38 C C 1.117 176.115 174.990 0.012 0.000 1.365 38 C CA -0.114 58.919 59.018 0.026 0.000 1.754 38 C CB -1.070 26.701 27.740 0.051 0.000 1.932 38 C HN 0.692 nan 8.230 nan 0.000 0.536 39 Q N -0.623 119.188 119.800 0.019 0.000 2.470 39 Q HA -0.147 4.184 4.340 -0.015 0.000 0.294 39 Q C -2.380 173.656 176.000 0.060 0.000 1.356 39 Q CA 0.006 55.863 55.803 0.089 0.000 0.805 39 Q CB -1.437 27.342 28.738 0.069 0.000 1.157 39 Q HN 0.488 nan 8.270 nan 0.000 0.431 40 P HA -0.105 nan 4.420 nan 0.000 0.269 40 P C 0.437 177.744 177.300 0.011 0.000 1.215 40 P CA 0.350 63.453 63.100 0.005 0.000 0.780 40 P CB 0.729 32.417 31.700 -0.019 0.000 0.898 41 E N 1.064 121.190 120.200 -0.124 0.000 2.072 41 E HA -0.132 4.210 4.350 -0.015 0.000 0.190 41 E C -0.277 176.067 176.600 -0.427 0.000 0.982 41 E CA 1.135 57.324 56.400 -0.353 0.000 0.803 41 E CB 0.056 29.414 29.700 -0.570 0.000 0.755 41 E HN 0.427 nan 8.360 nan 0.000 0.453 42 Y N -0.971 119.337 120.300 0.012 0.000 2.576 42 Y HA 0.489 5.030 4.550 -0.015 0.000 0.346 42 Y C -0.439 175.442 175.900 -0.031 0.000 1.018 42 Y CA -1.069 57.029 58.100 -0.002 0.000 1.050 42 Y CB 1.489 39.924 38.460 -0.042 0.000 1.280 42 Y HN -0.146 nan 8.280 nan 0.000 0.474 43 I N 1.481 122.160 120.570 0.181 0.000 2.410 43 I HA 0.254 4.415 4.170 -0.015 0.000 0.286 43 I C -1.104 175.040 176.117 0.045 0.000 1.009 43 I CA -0.528 60.810 61.300 0.064 0.000 1.111 43 I CB 1.491 39.529 38.000 0.063 0.000 1.262 43 I HN 0.637 nan 8.210 nan 0.000 0.443 44 H N 6.992 126.001 119.070 -0.102 0.000 2.638 44 H HA 0.514 5.061 4.556 -0.015 0.000 0.303 44 H C -0.741 174.620 175.328 0.055 0.000 1.034 44 H CA -0.543 55.480 56.048 -0.042 0.000 1.225 44 H CB 0.817 30.522 29.762 -0.095 0.000 1.394 44 H HN 0.481 nan 8.280 nan 0.000 0.477 45 I N 5.931 126.486 120.570 -0.025 0.000 2.363 45 I HA 0.036 4.197 4.170 -0.015 0.000 0.292 45 I C 0.182 176.346 176.117 0.078 0.000 1.075 45 I CA -0.406 60.922 61.300 0.047 0.000 1.333 45 I CB 0.219 38.215 38.000 -0.007 0.000 1.415 45 I HN 0.615 nan 8.210 nan 0.000 0.502 46 C N 5.506 124.956 119.300 0.251 0.000 2.653 46 C HA 0.014 4.465 4.460 -0.015 0.000 0.421 46 C C 1.570 176.640 174.990 0.133 0.000 1.334 46 C CA -0.369 58.813 59.018 0.273 0.000 1.885 46 C CB -0.257 27.629 27.740 0.244 0.000 2.645 46 C HN 0.815 nan 8.230 nan 0.000 0.601 47 D N 0.184 120.655 120.400 0.117 0.000 2.379 47 D HA 0.149 4.780 4.640 -0.015 0.000 0.208 47 D C 1.460 177.795 176.300 0.058 0.000 1.065 47 D CA 0.712 54.751 54.000 0.064 0.000 0.848 47 D CB -0.232 40.592 40.800 0.040 0.000 0.949 47 D HN 0.935 nan 8.370 nan 0.000 0.509 48 G N 0.607 109.449 108.800 0.071 0.000 2.162 48 G HA2 -0.299 3.652 3.960 -0.015 0.000 0.260 48 G HA3 -0.299 3.652 3.960 -0.015 0.000 0.260 48 G C 0.423 175.337 174.900 0.023 0.000 0.976 48 G CA 0.635 45.754 45.100 0.032 0.000 0.655 48 G HN 0.880 nan 8.290 nan 0.000 0.533 49 S N -0.420 115.312 115.700 0.054 0.000 2.593 49 S HA 0.505 4.966 4.470 -0.015 0.000 0.269 49 S C 1.237 175.887 174.600 0.083 0.000 1.334 49 S CA 0.709 58.942 58.200 0.055 0.000 1.015 49 S CB 1.917 65.152 63.200 0.059 0.000 0.912 49 S HN 0.425 nan 8.310 nan 0.000 0.541 50 E N 1.073 121.321 120.200 0.080 0.000 2.085 50 E HA -0.214 4.127 4.350 -0.015 0.000 0.194 50 E C 1.843 178.536 176.600 0.156 0.000 0.994 50 E CA 2.091 58.570 56.400 0.131 0.000 0.801 50 E CB -0.467 29.294 29.700 0.102 0.000 0.743 50 E HN 0.895 nan 8.360 nan 0.000 0.453 51 E N 0.133 120.397 120.200 0.107 0.000 2.051 51 E HA -0.255 4.086 4.350 -0.015 0.000 0.192 51 E C 2.074 178.731 176.600 0.095 0.000 0.991 51 E CA 1.424 57.878 56.400 0.090 0.000 0.799 51 E CB -0.224 29.517 29.700 0.067 0.000 0.748 51 E HN 0.441 nan 8.360 nan 0.000 0.449 52 E N -0.675 119.594 120.200 0.115 0.000 2.058 52 E HA -0.276 4.065 4.350 -0.015 0.000 0.194 52 E C 1.989 178.654 176.600 0.109 0.000 0.997 52 E CA 1.451 57.929 56.400 0.130 0.000 0.801 52 E CB -0.319 29.483 29.700 0.169 0.000 0.746 52 E HN 0.392 nan 8.360 nan 0.000 0.450 53 Y N 0.606 120.898 120.300 -0.014 0.000 2.114 53 Y HA -0.066 4.475 4.550 -0.015 0.000 0.284 53 Y C 2.224 178.084 175.900 -0.066 0.000 1.143 53 Y CA 2.131 60.197 58.100 -0.057 0.000 1.135 53 Y CB -0.925 37.513 38.460 -0.036 0.000 0.980 53 Y HN 0.109 nan 8.280 nan 0.000 0.499 54 G N 0.193 108.963 108.800 -0.050 0.000 2.440 54 G HA2 -0.256 3.695 3.960 -0.015 0.000 0.218 54 G HA3 -0.256 3.695 3.960 -0.015 0.000 0.218 54 G C 1.772 176.603 174.900 -0.114 0.000 1.154 54 G CA 0.973 46.008 45.100 -0.108 0.000 0.767 54 G HN 0.392 nan 8.290 nan 0.000 0.552 55 R N -0.757 119.712 120.500 -0.050 0.000 2.090 55 R HA 0.105 4.436 4.340 -0.015 0.000 0.228 55 R C 2.427 178.693 176.300 -0.057 0.000 1.110 55 R CA 0.662 56.745 56.100 -0.028 0.000 0.973 55 R CB -0.459 29.847 30.300 0.010 0.000 0.869 55 R HN 0.339 nan 8.270 nan 0.000 0.440 56 L N 1.159 122.315 121.223 -0.111 0.000 2.056 56 L HA -0.089 4.242 4.340 -0.015 0.000 0.207 56 L C 2.029 178.760 176.870 -0.232 0.000 1.078 56 L CA 1.478 56.240 54.840 -0.129 0.000 0.749 56 L CB -0.282 41.661 42.059 -0.193 0.000 0.901 56 L HN 0.102 nan 8.230 nan 0.000 0.433 57 L N -0.954 119.999 121.223 -0.451 0.000 2.046 57 L HA -0.201 4.130 4.340 -0.015 0.000 0.208 57 L C 2.636 179.177 176.870 -0.548 0.000 1.077 57 L CA 1.256 55.647 54.840 -0.749 0.000 0.747 57 L CB -0.889 40.429 42.059 -1.233 0.000 0.896 57 L HN 0.342 nan 8.230 nan 0.000 0.432 58 A N -1.176 121.479 122.820 -0.275 0.000 1.933 58 A HA -0.274 4.037 4.320 -0.015 0.000 0.218 58 A C 2.261 179.849 177.584 0.007 0.000 1.175 58 A CA 1.670 53.672 52.037 -0.059 0.000 0.628 58 A CB -0.934 18.081 19.000 0.024 0.000 0.814 58 A HN 0.553 nan 8.150 nan 0.000 0.444 59 H N -0.937 118.077 119.070 -0.093 0.000 2.357 59 H HA -0.034 4.513 4.556 -0.015 0.000 0.301 59 H C 2.040 177.341 175.328 -0.045 0.000 1.082 59 H CA 1.737 57.756 56.048 -0.048 0.000 1.342 59 H CB -0.132 29.606 29.762 -0.041 0.000 1.389 59 H HN 0.446 nan 8.280 nan 0.000 0.511 60 M N 0.457 119.918 119.600 -0.231 0.000 2.159 60 M HA -0.201 4.270 4.480 -0.015 0.000 0.263 60 M C 2.639 178.865 176.300 -0.124 0.000 1.063 60 M CA 1.572 56.730 55.300 -0.235 0.000 1.110 60 M CB -0.209 32.279 32.600 -0.187 0.000 1.374 60 M HN 0.403 nan 8.290 nan 0.000 0.411 61 Q N 0.464 120.217 119.800 -0.077 0.000 2.050 61 Q HA -0.266 4.065 4.340 -0.015 0.000 0.202 61 Q C 1.809 177.839 176.000 0.049 0.000 0.980 61 Q CA 1.907 57.748 55.803 0.064 0.000 0.840 61 Q CB -0.005 28.846 28.738 0.189 0.000 0.898 61 Q HN 0.344 nan 8.270 nan 0.000 0.424 62 E N 0.711 120.922 120.200 0.019 0.000 2.153 62 E HA -0.179 4.162 4.350 -0.015 0.000 0.194 62 E C 1.263 177.859 176.600 -0.006 0.000 0.988 62 E CA 1.498 57.913 56.400 0.027 0.000 0.811 62 E CB 0.054 29.786 29.700 0.054 0.000 0.746 62 E HN 0.437 nan 8.360 nan 0.000 0.466 63 E N -1.152 119.001 120.200 -0.077 0.000 2.481 63 E HA 0.055 4.397 4.350 -0.015 0.000 0.195 63 E C 0.888 177.475 176.600 -0.020 0.000 1.047 63 E CA 0.428 56.783 56.400 -0.075 0.000 0.867 63 E CB 0.107 29.700 29.700 -0.179 0.000 0.858 63 E HN 0.432 nan 8.360 nan 0.000 0.513 64 G N 1.005 109.811 108.800 0.009 0.000 2.143 64 G HA2 -0.291 3.660 3.960 -0.015 0.000 0.248 64 G HA3 -0.291 3.660 3.960 -0.015 0.000 0.248 64 G C 0.998 175.940 174.900 0.070 0.000 0.991 64 G CA 0.422 45.552 45.100 0.049 0.000 0.689 64 G HN 0.243 nan 8.290 nan 0.000 0.522 65 V N 0.495 120.438 119.914 0.049 0.000 2.548 65 V HA 0.184 4.295 4.120 -0.015 0.000 0.249 65 V C 1.595 177.787 176.094 0.164 0.000 1.055 65 V CA 2.106 64.459 62.300 0.090 0.000 1.065 65 V CB -0.392 31.443 31.823 0.019 0.000 0.681 65 V HN 0.801 nan 8.190 nan 0.000 0.462 66 I N -2.644 118.017 120.570 0.152 0.000 3.042 66 I HA 0.644 4.805 4.170 -0.015 0.000 0.310 66 I C -0.558 175.724 176.117 0.275 0.000 1.117 66 I CA -1.181 60.264 61.300 0.242 0.000 1.003 66 I CB 2.301 40.454 38.000 0.255 0.000 1.228 66 I HN -0.197 nan 8.210 nan 0.000 0.443 67 R N 2.119 122.818 120.500 0.331 0.000 2.637 67 R HA 0.452 4.783 4.340 -0.015 0.000 0.291 67 R C -0.856 175.654 176.300 0.349 0.000 0.963 67 R CA -1.010 55.263 56.100 0.289 0.000 0.901 67 R CB 2.409 32.817 30.300 0.180 0.000 1.160 67 R HN 0.564 nan 8.270 nan 0.000 0.457 68 K N 2.961 123.474 120.400 0.188 0.000 2.322 68 K HA 0.186 4.497 4.320 -0.015 0.000 0.283 68 K C -0.658 175.840 176.600 -0.170 0.000 1.042 68 K CA -0.237 55.897 56.287 -0.256 0.000 0.958 68 K CB 0.560 32.787 32.500 -0.455 0.000 0.984 68 K HN 0.436 nan 8.250 nan 0.000 0.473 69 L N 6.639 127.738 121.223 -0.206 0.000 2.268 69 L HA 0.167 4.498 4.340 -0.015 0.000 0.289 69 L C 1.323 178.074 176.870 -0.197 0.000 1.064 69 L CA -0.206 54.565 54.840 -0.115 0.000 0.824 69 L CB 0.802 42.883 42.059 0.036 0.000 1.202 69 L HN 0.718 nan 8.230 nan 0.000 0.433 70 K N 2.123 122.403 120.400 -0.198 0.000 2.365 70 K HA -0.118 4.193 4.320 -0.015 0.000 0.199 70 K C 1.626 178.078 176.600 -0.247 0.000 1.045 70 K CA 0.811 56.982 56.287 -0.194 0.000 0.962 70 K CB 0.124 32.539 32.500 -0.141 0.000 0.759 70 K HN 0.412 nan 8.250 nan 0.000 0.469 71 K N -0.006 120.144 120.400 -0.416 0.000 2.217 71 K HA -0.027 4.284 4.320 -0.015 0.000 0.202 71 K C -0.321 175.944 176.600 -0.558 0.000 1.051 71 K CA 0.734 56.664 56.287 -0.594 0.000 0.952 71 K CB 0.156 32.097 32.500 -0.932 0.000 0.736 71 K HN 0.117 nan 8.250 nan 0.000 0.453 72 Y N -0.120 120.146 120.300 -0.057 0.000 2.650 72 Y HA 0.220 4.761 4.550 -0.015 0.000 0.331 72 Y C -0.268 175.602 175.900 -0.050 0.000 1.082 72 Y CA -2.277 55.804 58.100 -0.032 0.000 1.171 72 Y CB 0.368 38.837 38.460 0.014 0.000 1.326 72 Y HN -0.132 nan 8.280 nan 0.000 0.513 73 D N 1.351 121.848 120.400 0.162 0.000 2.336 73 D HA 0.052 4.683 4.640 -0.015 0.000 0.249 73 D C 0.005 176.344 176.300 0.065 0.000 1.213 73 D CA 0.113 54.159 54.000 0.077 0.000 0.870 73 D CB -0.181 40.668 40.800 0.080 0.000 1.076 73 D HN 0.623 nan 8.370 nan 0.000 0.483 74 N N 2.704 121.397 118.700 -0.012 0.000 2.714 74 N HA -0.217 4.514 4.740 -0.015 0.000 0.253 74 N C -1.650 173.820 175.510 -0.066 0.000 1.024 74 N CA 0.496 53.536 53.050 -0.017 0.000 0.726 74 N CB -1.438 37.157 38.487 0.179 0.000 0.908 74 N HN 0.309 nan 8.380 nan 0.000 0.542 75 C N 0.371 119.514 119.300 -0.262 0.000 2.456 75 C HA 0.773 5.224 4.460 -0.015 0.000 0.325 75 C C -0.140 174.663 174.990 -0.312 0.000 1.217 75 C CA -0.595 58.395 59.018 -0.047 0.000 1.687 75 C CB 0.376 28.301 27.740 0.308 0.000 2.270 75 C HN 0.533 nan 8.230 nan 0.000 0.499 76 W N 2.111 123.603 121.300 0.319 0.000 2.950 76 W HA 0.725 5.376 4.660 -0.015 0.000 0.340 76 W C -0.780 175.954 176.519 0.358 0.000 1.139 76 W CA -0.768 56.737 57.345 0.266 0.000 1.188 76 W CB 1.094 30.659 29.460 0.175 0.000 1.426 76 W HN 0.333 nan 8.180 nan 0.000 0.531 77 L N 2.578 124.121 121.223 0.534 0.000 2.409 77 L HA 0.898 5.229 4.340 -0.015 0.000 0.272 77 L C -0.832 176.263 176.870 0.374 0.000 0.980 77 L CA -0.784 54.315 54.840 0.432 0.000 0.826 77 L CB 1.312 43.555 42.059 0.306 0.000 1.268 77 L HN 0.514 nan 8.230 nan 0.000 0.407 78 A N 5.967 129.001 122.820 0.357 0.000 2.342 78 A HA 0.836 5.147 4.320 -0.015 0.000 0.323 78 A C -1.412 176.259 177.584 0.144 0.000 1.125 78 A CA -0.516 51.683 52.037 0.271 0.000 0.785 78 A CB 0.943 20.142 19.000 0.332 0.000 1.221 78 A HN 0.700 nan 8.150 nan 0.000 0.463 79 L N 2.758 124.036 121.223 0.092 0.000 2.343 79 L HA 0.473 4.804 4.340 -0.015 0.000 0.278 79 L C 0.692 177.490 176.870 -0.120 0.000 0.996 79 L CA -0.620 54.249 54.840 0.048 0.000 0.831 79 L CB 2.065 44.184 42.059 0.100 0.000 1.232 79 L HN 0.924 nan 8.230 nan 0.000 0.413 80 T N -2.072 112.273 114.554 -0.349 0.000 2.847 80 T HA 0.168 4.509 4.350 -0.015 0.000 0.279 80 T C 0.058 174.573 174.700 -0.308 0.000 0.984 80 T CA -0.801 60.791 62.100 -0.847 0.000 0.988 80 T CB 1.514 69.569 68.868 -1.355 0.000 1.040 80 T HN 0.481 nan 8.240 nan 0.000 0.528 81 D N 2.104 122.374 120.400 -0.216 0.000 2.487 81 D HA 0.055 4.686 4.640 -0.015 0.000 0.243 81 D C -1.042 175.242 176.300 -0.027 0.000 1.154 81 D CA -1.786 52.220 54.000 0.010 0.000 0.876 81 D CB 1.186 42.111 40.800 0.207 0.000 1.161 81 D HN 0.316 nan 8.370 nan 0.000 0.478 82 P HA -0.122 nan 4.420 nan 0.000 0.226 82 P C 0.852 178.187 177.300 0.060 0.000 1.146 82 P CA 0.839 63.999 63.100 0.100 0.000 0.773 82 P CB 0.241 31.974 31.700 0.054 0.000 0.772 83 R N -0.600 119.925 120.500 0.042 0.000 2.240 83 R HA 0.033 4.364 4.340 -0.015 0.000 0.203 83 R C 0.424 176.741 176.300 0.028 0.000 1.011 83 R CA 0.486 56.613 56.100 0.045 0.000 1.007 83 R CB -0.120 30.218 30.300 0.064 0.000 0.911 83 R HN 0.089 nan 8.270 nan 0.000 0.468 84 D N 0.355 120.761 120.400 0.010 0.000 2.432 84 D HA 0.088 4.719 4.640 -0.015 0.000 0.265 84 D C 0.349 176.512 176.300 -0.228 0.000 1.160 84 D CA -0.312 53.707 54.000 0.031 0.000 0.911 84 D CB 1.312 42.303 40.800 0.318 0.000 1.052 84 D HN -0.039 nan 8.370 nan 0.000 0.508 85 V N 0.485 120.110 119.914 -0.483 0.000 3.398 85 V HA 0.849 4.960 4.120 -0.015 0.000 0.298 85 V C 0.447 175.723 176.094 -1.364 0.000 1.496 85 V CA 0.348 62.010 62.300 -1.063 0.000 1.044 85 V CB -0.203 30.973 31.823 -1.079 0.000 0.880 85 V HN 0.450 nan 8.190 nan 0.000 0.443 86 A N 0.069 122.436 122.820 -0.754 0.000 2.544 86 A HA 0.686 4.997 4.320 -0.015 0.000 0.291 86 A C -0.704 176.879 177.584 -0.002 0.000 1.055 86 A CA -1.033 50.814 52.037 -0.317 0.000 0.651 86 A CB 0.785 19.688 19.000 -0.163 0.000 1.296 86 A HN 0.226 nan 8.150 nan 0.000 0.431 87 R N -0.114 120.460 120.500 0.123 0.000 2.570 87 R HA 0.297 4.628 4.340 -0.015 0.000 0.277 87 R C -0.849 175.507 176.300 0.094 0.000 1.039 87 R CA 0.556 56.747 56.100 0.153 0.000 1.065 87 R CB 0.082 30.493 30.300 0.185 0.000 0.964 87 R HN 0.498 nan 8.270 nan 0.000 0.428 88 I N 2.565 123.199 120.570 0.106 0.000 2.371 88 I HA 0.032 4.193 4.170 -0.015 0.000 0.282 88 I C 1.346 177.514 176.117 0.085 0.000 1.031 88 I CA -0.117 61.232 61.300 0.082 0.000 1.180 88 I CB 1.446 39.496 38.000 0.085 0.000 1.336 88 I HN 0.733 nan 8.210 nan 0.000 0.467 89 E N 3.036 123.268 120.200 0.053 0.000 2.118 89 E HA -0.228 4.113 4.350 -0.015 0.000 0.195 89 E C 1.953 178.587 176.600 0.056 0.000 0.992 89 E CA 1.856 58.278 56.400 0.037 0.000 0.804 89 E CB 0.302 29.998 29.700 -0.008 0.000 0.741 89 E HN 0.757 nan 8.360 nan 0.000 0.458 90 S N -0.456 115.278 115.700 0.057 0.000 2.555 90 S HA -0.029 4.432 4.470 -0.015 0.000 0.230 90 S C 1.298 175.948 174.600 0.083 0.000 0.978 90 S CA 0.527 58.765 58.200 0.063 0.000 0.934 90 S CB 0.083 63.315 63.200 0.054 0.000 0.766 90 S HN 0.135 nan 8.310 nan 0.000 0.533 91 K N 0.857 121.318 120.400 0.100 0.000 2.478 91 K HA 0.220 4.531 4.320 -0.015 0.000 0.205 91 K C -0.729 175.965 176.600 0.155 0.000 1.033 91 K CA -0.035 56.327 56.287 0.125 0.000 1.091 91 K CB 1.113 33.691 32.500 0.130 0.000 0.844 91 K HN 0.189 nan 8.250 nan 0.000 0.507 92 T N 1.720 116.364 114.554 0.150 0.000 2.770 92 T HA 0.413 4.754 4.350 -0.015 0.000 0.283 92 T C -0.528 174.282 174.700 0.183 0.000 0.988 92 T CA -0.689 61.530 62.100 0.199 0.000 0.957 92 T CB 1.423 70.407 68.868 0.193 0.000 0.930 92 T HN 0.011 nan 8.240 nan 0.000 0.443 93 V N 1.226 121.276 119.914 0.226 0.000 3.114 93 V HA 0.763 4.874 4.120 -0.015 0.000 0.308 93 V C -1.119 175.102 176.094 0.212 0.000 1.168 93 V CA -1.223 61.174 62.300 0.163 0.000 1.015 93 V CB 1.967 33.840 31.823 0.084 0.000 1.050 93 V HN 0.819 nan 8.190 nan 0.000 0.433 94 I N 2.762 123.409 120.570 0.127 0.000 2.509 94 I HA 0.544 4.706 4.170 -0.015 0.000 0.293 94 I C -1.247 174.882 176.117 0.020 0.000 1.020 94 I CA -0.667 60.699 61.300 0.111 0.000 1.088 94 I CB 2.159 40.235 38.000 0.127 0.000 1.267 94 I HN 0.505 nan 8.210 nan 0.000 0.430 95 I N 5.136 125.671 120.570 -0.058 0.000 2.339 95 I HA 0.393 4.554 4.170 -0.015 0.000 0.290 95 I C 0.281 176.430 176.117 0.055 0.000 0.994 95 I CA 0.100 61.322 61.300 -0.131 0.000 1.191 95 I CB 1.671 39.513 38.000 -0.263 0.000 1.343 95 I HN 0.606 nan 8.210 nan 0.000 0.458 96 T N 0.799 115.518 114.554 0.274 0.000 2.883 96 T HA 0.332 4.673 4.350 -0.015 0.000 0.296 96 T C 0.490 175.434 174.700 0.405 0.000 1.117 96 T CA -0.729 61.553 62.100 0.304 0.000 1.006 96 T CB 1.639 70.670 68.868 0.271 0.000 1.191 96 T HN 0.564 nan 8.240 nan 0.000 0.508 97 Q N 0.105 120.038 119.800 0.223 0.000 2.061 97 Q HA -0.086 4.246 4.340 -0.015 0.000 0.204 97 Q C -0.051 176.084 176.000 0.225 0.000 0.984 97 Q CA 1.358 57.279 55.803 0.197 0.000 0.846 97 Q CB 0.170 28.965 28.738 0.094 0.000 0.902 97 Q HN 0.630 nan 8.270 nan 0.000 0.421 98 E N 0.220 120.483 120.200 0.104 0.000 2.158 98 E HA 0.015 4.356 4.350 -0.015 0.000 0.271 98 E C -0.230 176.137 176.600 -0.390 0.000 0.911 98 E CA -0.219 56.118 56.400 -0.105 0.000 0.767 98 E CB 1.663 31.301 29.700 -0.102 0.000 1.120 98 E HN 0.331 nan 8.360 nan 0.000 0.405 99 Q N 3.401 122.570 119.800 -1.052 0.000 2.096 99 Q HA -0.222 4.109 4.340 -0.015 0.000 0.204 99 Q C 1.865 177.470 176.000 -0.659 0.000 0.982 99 Q CA 1.692 56.510 55.803 -1.642 0.000 0.850 99 Q CB 0.112 27.814 28.738 -1.728 0.000 0.901 99 Q HN 0.417 nan 8.270 nan 0.000 0.422 100 R N -0.026 120.226 120.500 -0.412 0.000 2.159 100 R HA -0.159 4.172 4.340 -0.015 0.000 0.237 100 R C 1.317 177.540 176.300 -0.129 0.000 1.131 100 R CA 1.688 57.657 56.100 -0.218 0.000 0.982 100 R CB 0.013 30.215 30.300 -0.164 0.000 0.868 100 R HN 0.417 nan 8.270 nan 0.000 0.453 101 D N -1.025 119.307 120.400 -0.113 0.000 2.178 101 D HA -0.098 4.533 4.640 -0.015 0.000 0.202 101 D C 1.459 177.793 176.300 0.056 0.000 0.974 101 D CA 1.381 55.372 54.000 -0.014 0.000 0.841 101 D CB 0.001 40.800 40.800 -0.002 0.000 0.953 101 D HN 0.241 nan 8.370 nan 0.000 0.478 102 T N -0.031 114.540 114.554 0.030 0.000 2.939 102 T HA 0.066 4.407 4.350 -0.015 0.000 0.254 102 T C 0.966 175.697 174.700 0.052 0.000 1.041 102 T CA 0.515 62.681 62.100 0.110 0.000 1.142 102 T CB 0.504 69.518 68.868 0.244 0.000 0.874 102 T HN 0.054 nan 8.240 nan 0.000 0.452 103 V N -1.194 118.709 119.914 -0.018 0.000 3.049 103 V HA 0.661 4.772 4.120 -0.015 0.000 0.309 103 V C -3.349 172.699 176.094 -0.076 0.000 1.148 103 V CA -3.286 58.993 62.300 -0.035 0.000 0.990 103 V CB 2.058 33.882 31.823 0.002 0.000 1.039 103 V HN -0.155 nan 8.190 nan 0.000 0.430 104 P HA 0.348 nan 4.420 nan 0.000 0.275 104 P C -0.587 176.661 177.300 -0.086 0.000 1.228 104 P CA -0.234 62.815 63.100 -0.084 0.000 0.786 104 P CB 0.344 31.995 31.700 -0.082 0.000 0.927 105 I N 4.172 124.687 120.570 -0.092 0.000 2.363 105 I HA 0.158 4.319 4.170 -0.015 0.000 0.292 105 I C -1.845 174.227 176.117 -0.074 0.000 1.075 105 I CA -2.904 58.344 61.300 -0.085 0.000 1.333 105 I CB -0.329 37.617 38.000 -0.090 0.000 1.415 105 I HN 0.179 nan 8.210 nan 0.000 0.502 106 P HA 0.146 nan 4.420 nan 0.000 0.271 106 P C 0.485 177.750 177.300 -0.059 0.000 1.218 106 P CA -0.416 62.640 63.100 -0.072 0.000 0.780 106 P CB 1.594 33.255 31.700 -0.065 0.000 0.901 107 K N 0.983 121.346 120.400 -0.062 0.000 2.076 107 K HA -0.009 4.302 4.320 -0.015 0.000 0.204 107 K C 1.475 178.053 176.600 -0.036 0.000 1.051 107 K CA 1.408 57.667 56.287 -0.047 0.000 0.949 107 K CB 0.203 32.674 32.500 -0.049 0.000 0.726 107 K HN 0.373 nan 8.250 nan 0.000 0.443 108 S N -1.043 114.635 115.700 -0.037 0.000 2.979 108 S HA 0.204 4.665 4.470 -0.015 0.000 0.243 108 S C 0.718 175.308 174.600 -0.018 0.000 1.036 108 S CA 0.022 58.208 58.200 -0.024 0.000 0.846 108 S CB 0.782 63.968 63.200 -0.022 0.000 0.806 108 S HN 0.412 nan 8.310 nan 0.000 0.568 109 G N 0.685 109.472 108.800 -0.022 0.000 2.583 109 G HA2 0.533 4.484 3.960 -0.015 0.000 0.280 109 G HA3 0.533 4.484 3.960 -0.015 0.000 0.280 109 G C -0.758 174.136 174.900 -0.010 0.000 1.376 109 G CA -0.431 44.663 45.100 -0.011 0.000 1.043 109 G HN 0.286 nan 8.290 nan 0.000 0.538 110 Q N -0.457 119.344 119.800 0.002 0.000 2.340 110 Q HA 0.364 4.695 4.340 -0.015 0.000 0.249 110 Q C 0.363 176.363 176.000 0.001 0.000 0.957 110 Q CA -0.266 55.542 55.803 0.009 0.000 0.882 110 Q CB 0.792 29.542 28.738 0.020 0.000 1.235 110 Q HN 0.459 nan 8.270 nan 0.000 0.439 111 S N 1.896 117.598 115.700 0.003 0.000 2.549 111 S HA 0.022 4.483 4.470 -0.015 0.000 0.279 111 S C 0.217 174.822 174.600 0.010 0.000 1.321 111 S CA 0.082 58.278 58.200 -0.007 0.000 1.054 111 S CB 0.605 63.804 63.200 -0.002 0.000 0.899 111 S HN 0.720 nan 8.310 nan 0.000 0.497 112 Q N 3.522 123.325 119.800 0.005 0.000 2.219 112 Q HA 0.314 4.646 4.340 -0.015 0.000 0.209 112 Q C 0.569 176.583 176.000 0.023 0.000 0.854 112 Q CA 0.086 55.905 55.803 0.027 0.000 0.960 112 Q CB 0.263 29.041 28.738 0.068 0.000 1.116 112 Q HN 0.699 nan 8.270 nan 0.000 0.500 113 L N -0.613 120.619 121.223 0.015 0.000 2.728 113 L HA 0.414 4.745 4.340 -0.015 0.000 0.238 113 L C 0.678 177.600 176.870 0.086 0.000 1.143 113 L CA -0.263 54.600 54.840 0.040 0.000 0.937 113 L CB 0.779 42.805 42.059 -0.055 0.000 1.225 113 L HN 0.140 nan 8.230 nan 0.000 0.507 114 G N 0.134 108.968 108.800 0.057 0.000 2.337 114 G HA2 0.245 4.196 3.960 -0.015 0.000 0.298 114 G HA3 0.245 4.196 3.960 -0.015 0.000 0.298 114 G C -1.600 173.352 174.900 0.087 0.000 1.335 114 G CA -0.895 44.248 45.100 0.072 0.000 0.875 114 G HN -0.062 nan 8.290 nan 0.000 0.579 115 R N -0.420 120.151 120.500 0.117 0.000 2.500 115 R HA 0.311 4.642 4.340 -0.015 0.000 0.299 115 R C -1.549 174.878 176.300 0.210 0.000 1.038 115 R CA -0.604 55.584 56.100 0.147 0.000 0.903 115 R CB 2.171 32.536 30.300 0.108 0.000 1.177 115 R HN 0.599 nan 8.270 nan 0.000 0.455 116 W N 5.642 126.968 121.300 0.043 0.000 2.438 116 W HA 0.471 5.122 4.660 -0.015 0.000 0.324 116 W C -0.838 175.715 176.519 0.057 0.000 1.119 116 W CA -0.670 56.702 57.345 0.044 0.000 1.221 116 W CB 1.097 30.576 29.460 0.033 0.000 1.253 116 W HN 0.398 nan 8.180 nan 0.000 0.555 117 M N 5.979 125.148 119.600 -0.718 0.000 2.395 117 M HA 0.321 4.792 4.480 -0.015 0.000 0.307 117 M C 0.029 175.512 176.300 -1.363 0.000 1.091 117 M CA -0.591 54.213 55.300 -0.827 0.000 0.919 117 M CB 1.613 34.039 32.600 -0.290 0.000 1.662 117 M HN 0.574 nan 8.290 nan 0.000 0.440 118 S N 2.634 117.555 115.700 -1.298 0.000 2.576 118 S HA 0.114 4.575 4.470 -0.015 0.000 0.272 118 S C 0.539 174.977 174.600 -0.271 0.000 1.352 118 S CA -0.091 57.655 58.200 -0.755 0.000 1.021 118 S CB 0.763 63.756 63.200 -0.345 0.000 0.887 118 S HN 0.874 nan 8.310 nan 0.000 0.542 119 E N 0.861 121.007 120.200 -0.090 0.000 2.077 119 E HA -0.212 4.129 4.350 -0.015 0.000 0.193 119 E C 1.998 178.617 176.600 0.031 0.000 0.989 119 E CA 1.439 57.844 56.400 0.008 0.000 0.800 119 E CB -0.184 29.535 29.700 0.031 0.000 0.746 119 E HN 0.922 nan 8.360 nan 0.000 0.452 120 E N 1.029 121.233 120.200 0.007 0.000 2.049 120 E HA -0.277 4.064 4.350 -0.015 0.000 0.198 120 E C 1.408 178.004 176.600 -0.007 0.000 1.007 120 E CA 1.695 58.097 56.400 0.004 0.000 0.809 120 E CB 0.031 29.737 29.700 0.010 0.000 0.749 120 E HN 0.139 nan 8.360 nan 0.000 0.450 121 D N -0.271 120.114 120.400 -0.026 0.000 2.117 121 D HA -0.137 4.494 4.640 -0.015 0.000 0.198 121 D C 1.662 177.969 176.300 0.012 0.000 0.982 121 D CA 0.793 54.779 54.000 -0.024 0.000 0.828 121 D CB -0.470 40.294 40.800 -0.060 0.000 0.967 121 D HN 0.231 nan 8.370 nan 0.000 0.464 122 F N 1.834 121.730 119.950 -0.090 0.000 2.134 122 F HA -0.161 4.358 4.527 -0.015 0.000 0.299 122 F C 2.210 178.019 175.800 0.015 0.000 1.097 122 F CA 1.251 59.225 58.000 -0.043 0.000 1.264 122 F CB -0.088 38.865 39.000 -0.078 0.000 1.001 122 F HN -0.212 nan 8.300 nan 0.000 0.479 123 E N 0.778 120.899 120.200 -0.132 0.000 2.058 123 E HA -0.216 4.125 4.350 -0.015 0.000 0.194 123 E C 2.164 178.684 176.600 -0.133 0.000 0.997 123 E CA 1.777 58.073 56.400 -0.174 0.000 0.801 123 E CB -0.228 29.439 29.700 -0.055 0.000 0.746 123 E HN 0.413 nan 8.360 nan 0.000 0.450 124 K N -0.379 119.964 120.400 -0.094 0.000 2.032 124 K HA -0.115 4.196 4.320 -0.015 0.000 0.209 124 K C 2.157 178.691 176.600 -0.110 0.000 1.048 124 K CA 1.237 57.479 56.287 -0.075 0.000 0.927 124 K CB -0.265 32.206 32.500 -0.048 0.000 0.712 124 K HN 0.152 nan 8.250 nan 0.000 0.441 125 A N 1.189 123.922 122.820 -0.144 0.000 1.883 125 A HA -0.207 4.104 4.320 -0.015 0.000 0.217 125 A C 2.038 179.488 177.584 -0.224 0.000 1.186 125 A CA 1.406 53.349 52.037 -0.156 0.000 0.624 125 A CB -0.789 18.159 19.000 -0.087 0.000 0.822 125 A HN 0.367 nan 8.150 nan 0.000 0.444 126 F N 1.547 121.174 119.950 -0.538 0.000 2.095 126 F HA -0.214 4.304 4.527 -0.015 0.000 0.298 126 F C 1.999 177.680 175.800 -0.198 0.000 1.104 126 F CA 2.148 59.887 58.000 -0.436 0.000 1.232 126 F CB -0.222 38.319 39.000 -0.766 0.000 0.987 126 F HN 0.224 nan 8.300 nan 0.000 0.475 127 N N 0.605 119.256 118.700 -0.082 0.000 2.381 127 N HA -0.091 4.640 4.740 -0.015 0.000 0.182 127 N C 1.708 177.108 175.510 -0.182 0.000 1.025 127 N CA 1.139 54.123 53.050 -0.110 0.000 0.888 127 N CB -0.586 37.890 38.487 -0.018 0.000 0.965 127 N HN 0.409 nan 8.380 nan 0.000 0.438 128 A N 0.257 122.953 122.820 -0.207 0.000 2.238 128 A HA 0.104 4.416 4.320 -0.015 0.000 0.208 128 A C 1.994 179.370 177.584 -0.346 0.000 1.177 128 A CA 0.466 52.375 52.037 -0.214 0.000 0.804 128 A CB 0.112 19.015 19.000 -0.162 0.000 0.823 128 A HN 0.182 nan 8.150 nan 0.000 0.482 129 R N -2.770 117.401 120.500 -0.548 0.000 2.411 129 R HA 0.301 4.632 4.340 -0.015 0.000 0.176 129 R C 1.318 177.069 176.300 -0.915 0.000 1.072 129 R CA 0.474 55.923 56.100 -1.085 0.000 1.132 129 R CB -0.234 28.928 30.300 -1.897 0.000 1.203 129 R HN 0.373 nan 8.270 nan 0.000 0.537 130 F N 1.925 121.405 119.950 -0.783 0.000 2.293 130 F HA 0.113 4.630 4.527 -0.015 0.000 0.297 130 F C -1.353 174.271 175.800 -0.294 0.000 1.089 130 F CA -0.291 57.406 58.000 -0.506 0.000 1.377 130 F CB -0.958 37.567 39.000 -0.792 0.000 1.051 130 F HN -0.183 nan 8.300 nan 0.000 0.511 131 P HA 0.073 nan 4.420 nan 0.000 0.260 131 P C 0.731 178.006 177.300 -0.042 0.000 1.185 131 P CA 1.510 64.571 63.100 -0.065 0.000 0.763 131 P CB 0.111 31.768 31.700 -0.072 0.000 0.776 132 G N 3.111 111.905 108.800 -0.010 0.000 2.175 132 G HA2 -0.399 3.552 3.960 -0.015 0.000 0.265 132 G HA3 -0.399 3.552 3.960 -0.015 0.000 0.265 132 G C 1.175 176.070 174.900 -0.008 0.000 0.979 132 G CA 0.344 45.441 45.100 -0.006 0.000 0.663 132 G HN 0.693 nan 8.290 nan 0.000 0.533 133 C N -1.262 118.039 119.300 0.000 0.000 2.432 133 C HA 0.422 4.873 4.460 -0.015 0.000 0.282 133 C C 2.335 177.306 174.990 -0.031 0.000 1.388 133 C CA 1.431 60.450 59.018 0.001 0.000 1.777 133 C CB -0.649 27.127 27.740 0.059 0.000 1.882 133 C HN 0.495 nan 8.230 nan 0.000 0.520 134 M N 0.132 119.722 119.600 -0.016 0.000 2.475 134 M HA 0.223 4.694 4.480 -0.015 0.000 0.261 134 M C 0.344 176.625 176.300 -0.032 0.000 1.177 134 M CA -0.226 55.056 55.300 -0.030 0.000 0.979 134 M CB -0.104 32.485 32.600 -0.018 0.000 1.482 134 M HN 0.051 nan 8.290 nan 0.000 0.484 135 K N 1.279 121.662 120.400 -0.029 0.000 2.511 135 K HA 0.124 4.435 4.320 -0.015 0.000 0.280 135 K C 1.144 177.715 176.600 -0.049 0.000 1.008 135 K CA 1.526 57.792 56.287 -0.035 0.000 1.050 135 K CB -0.004 32.479 32.500 -0.028 0.000 0.889 135 K HN 0.465 nan 8.250 nan 0.000 0.484 136 G N 3.086 111.843 108.800 -0.071 0.000 2.184 136 G HA2 -0.309 3.642 3.960 -0.015 0.000 0.264 136 G HA3 -0.309 3.642 3.960 -0.015 0.000 0.264 136 G C -0.074 174.784 174.900 -0.069 0.000 0.975 136 G CA 0.529 45.581 45.100 -0.080 0.000 0.642 136 G HN 0.583 nan 8.290 nan 0.000 0.536 137 R N -0.518 119.944 120.500 -0.063 0.000 2.892 137 R HA 0.614 4.945 4.340 -0.015 0.000 0.265 137 R C -0.564 175.711 176.300 -0.041 0.000 1.025 137 R CA -0.590 55.495 56.100 -0.026 0.000 0.982 137 R CB 1.072 31.363 30.300 -0.014 0.000 1.185 137 R HN 0.098 nan 8.270 nan 0.000 0.484 138 T N 2.370 116.903 114.554 -0.036 0.000 2.794 138 T HA 0.158 4.499 4.350 -0.015 0.000 0.296 138 T C 0.142 174.688 174.700 -0.257 0.000 0.949 138 T CA -0.106 61.890 62.100 -0.173 0.000 1.101 138 T CB 0.456 69.071 68.868 -0.422 0.000 0.905 138 T HN 0.325 nan 8.240 nan 0.000 0.516 139 M N 5.264 124.760 119.600 -0.173 0.000 2.108 139 M HA 0.317 4.788 4.480 -0.015 0.000 0.347 139 M C -1.425 174.787 176.300 -0.147 0.000 1.326 139 M CA -0.522 54.716 55.300 -0.104 0.000 1.126 139 M CB 0.044 32.605 32.600 -0.064 0.000 1.606 139 M HN 0.558 nan 8.290 nan 0.000 0.462 140 Y N 3.773 124.125 120.300 0.086 0.000 2.304 140 Y HA 0.409 4.951 4.550 -0.015 0.000 0.328 140 Y C -0.039 175.926 175.900 0.108 0.000 1.123 140 Y CA -0.618 57.547 58.100 0.108 0.000 1.218 140 Y CB 1.061 39.554 38.460 0.055 0.000 1.207 140 Y HN 0.351 nan 8.280 nan 0.000 0.495 141 V N 5.827 125.903 119.914 0.269 0.000 2.334 141 V HA 0.307 4.418 4.120 -0.015 0.000 0.281 141 V C -0.208 176.018 176.094 0.220 0.000 1.016 141 V CA -0.739 61.677 62.300 0.193 0.000 0.832 141 V CB 0.595 32.485 31.823 0.112 0.000 0.999 141 V HN 0.581 nan 8.190 nan 0.000 0.439 142 I N 7.840 128.556 120.570 0.243 0.000 2.337 142 I HA 0.349 4.510 4.170 -0.015 0.000 0.285 142 I C -2.440 173.872 176.117 0.324 0.000 1.041 142 I CA -1.904 59.546 61.300 0.250 0.000 1.199 142 I CB 1.808 39.932 38.000 0.207 0.000 1.370 142 I HN 0.399 nan 8.210 nan 0.000 0.470 143 P HA 0.291 nan 4.420 nan 0.000 0.287 143 P C -1.032 176.395 177.300 0.212 0.000 1.294 143 P CA -0.144 63.035 63.100 0.133 0.000 0.776 143 P CB 0.327 32.048 31.700 0.035 0.000 0.889 144 F N -0.183 119.800 119.950 0.056 0.000 2.588 144 F HA 0.735 5.253 4.527 -0.015 0.000 0.310 144 F C -0.644 175.186 175.800 0.049 0.000 1.082 144 F CA -1.307 56.716 58.000 0.038 0.000 0.929 144 F CB 1.512 40.531 39.000 0.031 0.000 1.254 144 F HN 0.154 nan 8.300 nan 0.000 0.455 145 S N 3.782 119.548 115.700 0.110 0.000 2.451 145 S HA 0.595 5.056 4.470 -0.015 0.000 0.301 145 S C -0.544 174.071 174.600 0.026 0.000 1.116 145 S CA -0.789 57.418 58.200 0.013 0.000 1.093 145 S CB 0.562 63.750 63.200 -0.019 0.000 1.017 145 S HN 0.608 nan 8.310 nan 0.000 0.482 146 M N 4.534 124.086 119.600 -0.080 0.000 2.151 146 M HA 0.468 4.939 4.480 -0.015 0.000 0.349 146 M C 0.677 176.754 176.300 -0.373 0.000 1.284 146 M CA 0.091 55.209 55.300 -0.305 0.000 1.173 146 M CB -0.396 31.849 32.600 -0.591 0.000 1.469 146 M HN 1.011 nan 8.290 nan 0.000 0.439 147 G N 5.465 114.062 108.800 -0.338 0.000 2.515 147 G HA2 -0.005 3.946 3.960 -0.015 0.000 0.686 147 G HA3 -0.005 3.946 3.960 -0.015 0.000 0.686 147 G C -3.364 171.410 174.900 -0.210 0.000 1.274 147 G CA -1.429 43.499 45.100 -0.286 0.000 0.874 147 G HN 0.361 nan 8.290 nan 0.000 0.631 148 P HA 0.145 nan 4.420 nan 0.000 0.261 148 P C 0.883 178.088 177.300 -0.158 0.000 1.173 148 P CA -0.229 62.729 63.100 -0.237 0.000 0.760 148 P CB 0.435 31.981 31.700 -0.256 0.000 0.783 149 L N 3.734 124.873 121.223 -0.139 0.000 2.584 149 L HA 0.033 4.364 4.340 -0.015 0.000 0.272 149 L C 1.437 178.257 176.870 -0.084 0.000 1.195 149 L CA 1.308 56.093 54.840 -0.092 0.000 0.920 149 L CB -0.737 41.275 42.059 -0.079 0.000 1.173 149 L HN 0.839 nan 8.230 nan 0.000 0.489 150 G N 2.552 111.315 108.800 -0.062 0.000 2.176 150 G HA2 -0.292 3.659 3.960 -0.015 0.000 0.253 150 G HA3 -0.292 3.659 3.960 -0.015 0.000 0.253 150 G C 0.426 175.288 174.900 -0.062 0.000 0.979 150 G CA 0.391 45.458 45.100 -0.055 0.000 0.641 150 G HN 0.772 nan 8.290 nan 0.000 0.530 151 S N 0.956 116.610 115.700 -0.077 0.000 2.533 151 S HA 0.456 4.917 4.470 -0.015 0.000 0.282 151 S C -0.121 174.439 174.600 -0.067 0.000 1.304 151 S CA -0.186 57.964 58.200 -0.084 0.000 1.063 151 S CB 1.103 64.240 63.200 -0.105 0.000 0.881 151 S HN 0.075 nan 8.310 nan 0.000 0.493 152 P HA -0.029 nan 4.420 nan 0.000 0.223 152 P C 0.654 177.890 177.300 -0.108 0.000 1.144 152 P CA 1.036 64.090 63.100 -0.075 0.000 0.783 152 P CB 0.060 31.715 31.700 -0.076 0.000 0.771 153 L N -2.811 118.344 121.223 -0.115 0.000 2.554 153 L HA 0.243 4.574 4.340 -0.015 0.000 0.225 153 L C 1.215 178.086 176.870 0.001 0.000 1.104 153 L CA -0.412 54.332 54.840 -0.160 0.000 0.866 153 L CB -0.453 41.520 42.059 -0.144 0.000 1.047 153 L HN -0.148 nan 8.230 nan 0.000 0.468 154 A N 0.843 123.679 122.820 0.027 0.000 2.366 154 A HA 0.464 4.775 4.320 -0.015 0.000 0.249 154 A C -0.012 177.702 177.584 0.217 0.000 1.084 154 A CA 0.044 52.148 52.037 0.112 0.000 0.794 154 A CB 0.417 19.414 19.000 -0.005 0.000 1.034 154 A HN 0.045 nan 8.150 nan 0.000 0.491 155 K N 0.918 121.527 120.400 0.349 0.000 2.464 155 K HA 0.529 4.840 4.320 -0.015 0.000 0.253 155 K C -1.408 175.367 176.600 0.292 0.000 0.933 155 K CA -0.277 56.233 56.287 0.373 0.000 0.801 155 K CB 2.170 35.043 32.500 0.620 0.000 1.271 155 K HN 0.627 nan 8.250 nan 0.000 0.430 156 I N 1.014 121.720 120.570 0.228 0.000 2.392 156 I HA 0.396 4.557 4.170 -0.015 0.000 0.295 156 I C 0.671 176.830 176.117 0.070 0.000 0.985 156 I CA -0.367 60.971 61.300 0.064 0.000 1.221 156 I CB 1.913 39.925 38.000 0.020 0.000 1.366 156 I HN 0.644 nan 8.210 nan 0.000 0.467 157 G N 6.228 114.796 108.800 -0.387 0.000 2.537 157 G HA2 0.724 4.675 3.960 -0.015 0.000 0.308 157 G HA3 0.724 4.675 3.960 -0.015 0.000 0.308 157 G C -1.042 173.555 174.900 -0.506 0.000 1.237 157 G CA -0.433 44.375 45.100 -0.488 0.000 0.968 157 G HN 0.318 nan 8.290 nan 0.000 0.481 158 I N 0.799 121.354 120.570 -0.026 0.000 2.410 158 I HA 0.331 4.492 4.170 -0.015 0.000 0.286 158 I C -0.422 176.016 176.117 0.535 0.000 1.009 158 I CA -0.673 60.745 61.300 0.196 0.000 1.111 158 I CB 1.545 39.611 38.000 0.109 0.000 1.262 158 I HN 0.654 nan 8.210 nan 0.000 0.443 159 E N 7.407 127.981 120.200 0.623 0.000 2.133 159 E HA 0.553 4.894 4.350 -0.015 0.000 0.274 159 E C -1.423 175.399 176.600 0.371 0.000 0.930 159 E CA -0.594 56.118 56.400 0.520 0.000 0.770 159 E CB 1.273 31.210 29.700 0.394 0.000 1.104 159 E HN 0.501 nan 8.360 nan 0.000 0.403 160 L N 3.906 125.329 121.223 0.334 0.000 2.275 160 L HA 0.513 4.844 4.340 -0.015 0.000 0.288 160 L C 0.228 177.247 176.870 0.248 0.000 1.046 160 L CA -0.540 54.418 54.840 0.196 0.000 0.805 160 L CB 1.641 43.702 42.059 0.003 0.000 1.193 160 L HN 0.506 nan 8.230 nan 0.000 0.426 161 T N -0.542 114.163 114.554 0.251 0.000 2.894 161 T HA 0.285 4.626 4.350 -0.015 0.000 0.309 161 T C -0.507 174.358 174.700 0.274 0.000 1.208 161 T CA -0.603 61.676 62.100 0.298 0.000 1.016 161 T CB 1.567 70.645 68.868 0.349 0.000 1.192 161 T HN 0.745 nan 8.240 nan 0.000 0.491 162 D N 1.062 121.576 120.400 0.192 0.000 2.368 162 D HA 0.215 4.846 4.640 -0.015 0.000 0.218 162 D C 0.341 176.756 176.300 0.191 0.000 1.112 162 D CA -0.181 53.916 54.000 0.161 0.000 0.834 162 D CB 0.259 41.071 40.800 0.020 0.000 0.953 162 D HN 0.237 nan 8.370 nan 0.000 0.505 163 S N 0.721 116.538 115.700 0.196 0.000 2.498 163 S HA 0.397 4.858 4.470 -0.015 0.000 0.324 163 S C -1.909 172.667 174.600 -0.039 0.000 1.071 163 S CA -1.523 56.724 58.200 0.078 0.000 1.113 163 S CB 1.554 64.805 63.200 0.084 0.000 0.976 163 S HN -0.258 nan 8.310 nan 0.000 0.462 164 P HA -0.131 nan 4.420 nan 0.000 0.216 164 P C 0.945 178.130 177.300 -0.192 0.000 1.150 164 P CA 0.916 63.825 63.100 -0.318 0.000 0.843 164 P CB -0.082 31.523 31.700 -0.159 0.000 0.787 165 Y N 0.243 120.430 120.300 -0.188 0.000 2.165 165 Y HA -0.221 4.320 4.550 -0.015 0.000 0.286 165 Y C 2.046 177.872 175.900 -0.124 0.000 1.155 165 Y CA 1.370 59.397 58.100 -0.123 0.000 1.164 165 Y CB -0.905 37.503 38.460 -0.085 0.000 0.978 165 Y HN -0.278 nan 8.280 nan 0.000 0.513 166 V N -0.792 119.084 119.914 -0.062 0.000 2.343 166 V HA -0.313 3.798 4.120 -0.015 0.000 0.247 166 V C 2.329 178.283 176.094 -0.233 0.000 1.051 166 V CA 1.688 63.885 62.300 -0.171 0.000 1.036 166 V CB -0.766 30.995 31.823 -0.103 0.000 0.654 166 V HN 0.378 nan 8.190 nan 0.000 0.451 167 V N 0.400 120.172 119.914 -0.236 0.000 2.255 167 V HA -0.293 3.818 4.120 -0.015 0.000 0.247 167 V C 2.725 178.708 176.094 -0.185 0.000 1.051 167 V CA 2.211 64.366 62.300 -0.242 0.000 1.018 167 V CB -1.264 30.303 31.823 -0.426 0.000 0.641 167 V HN 0.564 nan 8.190 nan 0.000 0.445 168 A N -0.319 122.391 122.820 -0.183 0.000 1.902 168 A HA -0.218 4.093 4.320 -0.015 0.000 0.217 168 A C 2.475 180.003 177.584 -0.093 0.000 1.181 168 A CA 2.385 54.411 52.037 -0.019 0.000 0.623 168 A CB -0.751 18.186 19.000 -0.106 0.000 0.818 168 A HN 0.521 nan 8.150 nan 0.000 0.443 169 S N -0.485 115.039 115.700 -0.294 0.000 2.383 169 S HA -0.099 4.362 4.470 -0.015 0.000 0.227 169 S C 1.971 176.402 174.600 -0.282 0.000 1.026 169 S CA 1.489 59.492 58.200 -0.328 0.000 0.981 169 S CB -0.285 62.594 63.200 -0.534 0.000 0.818 169 S HN 0.463 nan 8.310 nan 0.000 0.472 170 M N 1.071 120.499 119.600 -0.286 0.000 2.229 170 M HA 0.009 4.480 4.480 -0.015 0.000 0.264 170 M C 2.161 178.327 176.300 -0.223 0.000 1.063 170 M CA 1.080 56.206 55.300 -0.290 0.000 1.114 170 M CB -1.014 31.402 32.600 -0.305 0.000 1.387 170 M HN 0.281 nan 8.290 nan 0.000 0.420 171 R N 0.500 120.885 120.500 -0.192 0.000 2.096 171 R HA -0.098 4.233 4.340 -0.015 0.000 0.235 171 R C 2.004 178.165 176.300 -0.231 0.000 1.127 171 R CA 1.262 57.237 56.100 -0.209 0.000 0.968 171 R CB -0.142 29.983 30.300 -0.293 0.000 0.861 171 R HN 0.309 nan 8.270 nan 0.000 0.440 172 I N 0.147 120.583 120.570 -0.223 0.000 2.286 172 I HA -0.229 3.932 4.170 -0.015 0.000 0.245 172 I C 2.024 178.045 176.117 -0.160 0.000 1.104 172 I CA 0.869 62.061 61.300 -0.181 0.000 1.397 172 I CB -0.033 37.895 38.000 -0.121 0.000 1.072 172 I HN 0.173 nan 8.210 nan 0.000 0.417 173 M N -0.023 119.469 119.600 -0.179 0.000 2.514 173 M HA 0.101 4.572 4.480 -0.015 0.000 0.258 173 M C 0.952 177.150 176.300 -0.171 0.000 1.119 173 M CA 0.680 55.872 55.300 -0.180 0.000 1.111 173 M CB -0.922 31.541 32.600 -0.229 0.000 1.390 173 M HN 0.323 nan 8.290 nan 0.000 0.475 174 T N -1.589 112.869 114.554 -0.159 0.000 2.864 174 T HA 0.669 5.010 4.350 -0.015 0.000 0.289 174 T C -0.473 174.197 174.700 -0.049 0.000 1.082 174 T CA -0.980 61.063 62.100 -0.095 0.000 1.009 174 T CB 2.129 70.942 68.868 -0.090 0.000 1.234 174 T HN -0.012 nan 8.240 nan 0.000 0.526 175 R N 0.892 121.391 120.500 -0.003 0.000 2.234 175 R HA 0.658 4.989 4.340 -0.015 0.000 0.324 175 R C -0.068 176.264 176.300 0.054 0.000 1.054 175 R CA -0.377 55.720 56.100 -0.005 0.000 0.912 175 R CB 0.635 30.917 30.300 -0.031 0.000 1.030 175 R HN 0.831 nan 8.270 nan 0.000 0.455 176 M N 0.691 120.309 119.600 0.030 0.000 2.593 176 M HA 0.873 5.344 4.480 -0.015 0.000 0.290 176 M C -0.102 176.222 176.300 0.041 0.000 1.244 176 M CA -0.159 55.184 55.300 0.072 0.000 0.857 176 M CB 2.468 35.121 32.600 0.088 0.000 1.738 176 M HN 0.550 nan 8.290 nan 0.000 0.461 177 G N 0.410 109.247 108.800 0.060 0.000 2.298 177 G HA2 0.006 3.957 3.960 -0.015 0.000 0.309 177 G HA3 0.006 3.957 3.960 -0.015 0.000 0.309 177 G C -0.028 174.890 174.900 0.031 0.000 1.279 177 G CA -0.177 44.951 45.100 0.046 0.000 1.042 177 G HN 0.938 nan 8.290 nan 0.000 0.480 178 T N 0.998 115.565 114.554 0.022 0.000 2.720 178 T HA -0.136 4.205 4.350 -0.015 0.000 0.268 178 T C 2.926 177.626 174.700 0.001 0.000 1.037 178 T CA 3.405 65.510 62.100 0.009 0.000 1.144 178 T CB -0.673 68.200 68.868 0.007 0.000 0.864 178 T HN 1.600 nan 8.240 nan 0.000 0.444 179 S N 1.378 117.077 115.700 -0.001 0.000 2.402 179 S HA -0.128 4.333 4.470 -0.015 0.000 0.233 179 S C 2.130 176.723 174.600 -0.011 0.000 1.030 179 S CA 1.209 59.404 58.200 -0.008 0.000 1.003 179 S CB -1.013 62.179 63.200 -0.013 0.000 0.813 179 S HN 0.329 nan 8.310 nan 0.000 0.477 180 V N 2.109 122.019 119.914 -0.006 0.000 2.307 180 V HA -0.100 4.011 4.120 -0.015 0.000 0.245 180 V C 2.607 178.686 176.094 -0.025 0.000 1.045 180 V CA 1.797 64.090 62.300 -0.012 0.000 1.024 180 V CB -0.887 30.937 31.823 0.003 0.000 0.651 180 V HN 0.453 nan 8.190 nan 0.000 0.449 181 L N -0.208 121.000 121.223 -0.025 0.000 2.043 181 L HA -0.250 4.081 4.340 -0.015 0.000 0.212 181 L C 2.651 179.505 176.870 -0.026 0.000 1.075 181 L CA 1.904 56.721 54.840 -0.038 0.000 0.752 181 L CB -0.581 41.460 42.059 -0.030 0.000 0.891 181 L HN 0.441 nan 8.230 nan 0.000 0.432 182 E N -0.180 120.010 120.200 -0.016 0.000 2.072 182 E HA -0.201 4.140 4.350 -0.015 0.000 0.191 182 E C 2.268 178.862 176.600 -0.011 0.000 0.985 182 E CA 1.115 57.508 56.400 -0.012 0.000 0.801 182 E CB -0.210 29.484 29.700 -0.010 0.000 0.750 182 E HN 0.508 nan 8.360 nan 0.000 0.452 183 A N 1.219 124.031 122.820 -0.013 0.000 1.972 183 A HA -0.146 4.165 4.320 -0.015 0.000 0.219 183 A C 2.152 179.733 177.584 -0.005 0.000 1.169 183 A CA 0.887 52.917 52.037 -0.012 0.000 0.635 183 A CB -0.418 18.572 19.000 -0.017 0.000 0.810 183 A HN 0.209 nan 8.150 nan 0.000 0.446 184 L N -0.774 120.444 121.223 -0.008 0.000 2.005 184 L HA 0.187 4.518 4.340 -0.015 0.000 0.207 184 L C 1.761 178.642 176.870 0.019 0.000 1.072 184 L CA 2.066 56.909 54.840 0.005 0.000 0.744 184 L CB -1.170 40.874 42.059 -0.023 0.000 0.895 184 L HN 0.722 nan 8.230 nan 0.000 0.433 185 G N -0.688 108.118 108.800 0.009 0.000 2.611 185 G HA2 -0.400 3.551 3.960 -0.015 0.000 0.301 185 G HA3 -0.400 3.551 3.960 -0.015 0.000 0.301 185 G C 0.473 175.397 174.900 0.039 0.000 1.233 185 G CA 0.453 45.564 45.100 0.018 0.000 0.993 185 G HN 0.407 nan 8.290 nan 0.000 0.553 186 D N 2.364 122.791 120.400 0.045 0.000 2.336 186 D HA 0.348 4.979 4.640 -0.015 0.000 0.228 186 D C 1.382 177.728 176.300 0.075 0.000 1.120 186 D CA 0.913 54.951 54.000 0.064 0.000 0.839 186 D CB -0.352 40.475 40.800 0.045 0.000 0.932 186 D HN 0.672 nan 8.370 nan 0.000 0.509 187 G N 0.857 109.706 108.800 0.081 0.000 2.616 187 G HA2 0.217 4.168 3.960 -0.015 0.000 0.268 187 G HA3 0.217 4.168 3.960 -0.015 0.000 0.268 187 G C 0.263 175.240 174.900 0.128 0.000 1.213 187 G CA -0.533 44.614 45.100 0.079 0.000 0.926 187 G HN 0.143 nan 8.290 nan 0.000 0.523 188 E N -1.310 118.930 120.200 0.066 0.000 2.373 188 E HA 0.521 4.862 4.350 -0.015 0.000 0.263 188 E C -0.945 175.713 176.600 0.096 0.000 1.073 188 E CA -0.500 55.896 56.400 -0.006 0.000 0.894 188 E CB 1.054 30.708 29.700 -0.077 0.000 1.008 188 E HN 0.438 nan 8.360 nan 0.000 0.420 189 F N -0.632 119.259 119.950 -0.097 0.000 2.654 189 F HA 0.467 4.985 4.527 -0.015 0.000 0.308 189 F C -1.263 174.405 175.800 -0.221 0.000 1.108 189 F CA -1.688 56.235 58.000 -0.129 0.000 0.957 189 F CB 0.795 39.717 39.000 -0.129 0.000 1.309 189 F HN 0.191 nan 8.300 nan 0.000 0.446 190 I N 2.651 123.143 120.570 -0.130 0.000 2.471 190 I HA 0.202 4.363 4.170 -0.015 0.000 0.286 190 I C -0.027 175.977 176.117 -0.189 0.000 1.079 190 I CA -0.595 60.498 61.300 -0.344 0.000 1.398 190 I CB 0.932 38.471 38.000 -0.768 0.000 1.403 190 I HN 0.645 nan 8.210 nan 0.000 0.530 191 K N 5.582 125.760 120.400 -0.369 0.000 2.316 191 K HA 0.338 4.649 4.320 -0.015 0.000 0.289 191 K C -0.927 175.611 176.600 -0.103 0.000 1.070 191 K CA -0.194 55.766 56.287 -0.545 0.000 0.928 191 K CB 0.518 32.465 32.500 -0.923 0.000 1.039 191 K HN 0.543 nan 8.250 nan 0.000 0.480 192 C N 4.563 124.000 119.300 0.228 0.000 2.301 192 C HA 0.415 4.866 4.460 -0.015 0.000 0.323 192 C C -0.689 174.615 174.990 0.522 0.000 1.265 192 C CA -1.071 58.166 59.018 0.366 0.000 1.503 192 C CB -0.321 27.677 27.740 0.430 0.000 2.195 192 C HN 0.679 nan 8.230 nan 0.000 0.477 193 L N 4.851 126.332 121.223 0.431 0.000 2.333 193 L HA 0.620 4.951 4.340 -0.015 0.000 0.280 193 L C -0.472 176.672 176.870 0.457 0.000 1.004 193 L CA 0.246 55.326 54.840 0.400 0.000 0.820 193 L CB 0.597 42.829 42.059 0.289 0.000 1.247 193 L HN 0.819 nan 8.230 nan 0.000 0.416 194 H N 3.434 122.705 119.070 0.336 0.000 2.771 194 H HA 0.628 5.175 4.556 -0.015 0.000 0.361 194 H C -1.897 173.584 175.328 0.254 0.000 1.108 194 H CA -0.405 55.829 56.048 0.310 0.000 1.201 194 H CB 2.084 31.962 29.762 0.193 0.000 1.681 194 H HN 0.660 nan 8.280 nan 0.000 0.534 195 S N 3.398 118.779 115.700 -0.533 0.000 2.548 195 S HA 0.204 4.665 4.470 -0.015 0.000 0.276 195 S C 1.040 175.050 174.600 -0.983 0.000 1.129 195 S CA -0.240 57.574 58.200 -0.644 0.000 0.931 195 S CB 1.161 64.168 63.200 -0.322 0.000 1.068 195 S HN 0.558 nan 8.310 nan 0.000 0.480 196 V N 2.191 121.675 119.914 -0.717 0.000 3.078 196 V HA 0.304 4.415 4.120 -0.015 0.000 0.265 196 V C 1.520 177.205 176.094 -0.682 0.000 1.122 196 V CA 1.137 63.104 62.300 -0.554 0.000 1.141 196 V CB -1.510 30.099 31.823 -0.355 0.000 0.735 196 V HN 1.867 nan 8.190 nan 0.000 0.498 197 G N -0.595 107.693 108.800 -0.853 0.000 2.198 197 G HA2 -0.244 3.707 3.960 -0.015 0.000 0.257 197 G HA3 -0.244 3.707 3.960 -0.015 0.000 0.257 197 G C -0.009 174.682 174.900 -0.348 0.000 1.042 197 G CA 0.024 44.572 45.100 -0.921 0.000 0.791 197 G HN 0.836 nan 8.290 nan 0.000 0.502 198 C N 2.069 121.215 119.300 -0.256 0.000 3.169 198 C HA 0.426 4.878 4.460 -0.015 0.000 0.232 198 C C -1.329 173.600 174.990 -0.102 0.000 1.316 198 C CA -1.580 57.352 59.018 -0.143 0.000 1.545 198 C CB 0.387 28.045 27.740 -0.137 0.000 1.785 198 C HN 0.514 nan 8.230 nan 0.000 0.454 199 P HA 0.120 nan 4.420 nan 0.000 0.267 199 P C -0.647 176.627 177.300 -0.043 0.000 1.200 199 P CA 0.536 63.604 63.100 -0.053 0.000 0.772 199 P CB 0.972 32.650 31.700 -0.036 0.000 0.855 200 L N 4.181 125.380 121.223 -0.039 0.000 2.334 200 L HA 0.394 4.725 4.340 -0.015 0.000 0.277 200 L C -1.755 175.098 176.870 -0.028 0.000 1.075 200 L CA -2.299 52.522 54.840 -0.031 0.000 0.804 200 L CB 0.870 42.912 42.059 -0.028 0.000 1.174 200 L HN 0.243 nan 8.230 nan 0.000 0.438 201 P HA 0.148 nan 4.420 nan 0.000 0.275 201 P C -0.598 176.691 177.300 -0.019 0.000 1.227 201 P CA -0.407 62.682 63.100 -0.018 0.000 0.781 201 P CB 0.706 32.397 31.700 -0.014 0.000 0.906 202 L N 3.035 124.248 121.223 -0.018 0.000 2.540 202 L HA 0.003 4.334 4.340 -0.015 0.000 0.276 202 L C 1.920 178.782 176.870 -0.014 0.000 1.212 202 L CA 0.378 55.206 54.840 -0.019 0.000 0.893 202 L CB -0.119 41.930 42.059 -0.017 0.000 1.138 202 L HN 0.426 nan 8.230 nan 0.000 0.491 203 K N 2.149 122.541 120.400 -0.014 0.000 2.186 203 K HA 0.067 4.378 4.320 -0.015 0.000 0.202 203 K C 0.264 176.862 176.600 -0.005 0.000 1.052 203 K CA 0.977 57.259 56.287 -0.009 0.000 0.965 203 K CB 0.290 32.785 32.500 -0.008 0.000 0.746 203 K HN 0.496 nan 8.250 nan 0.000 0.457 204 K N 0.722 121.119 120.400 -0.005 0.000 2.395 204 K HA 0.299 4.610 4.320 -0.015 0.000 0.247 204 K C -2.667 173.934 176.600 0.002 0.000 0.973 204 K CA -2.117 54.171 56.287 0.001 0.000 0.828 204 K CB 1.581 34.084 32.500 0.004 0.000 1.272 204 K HN -0.129 nan 8.250 nan 0.000 0.439 205 P HA -0.025 nan 4.420 nan 0.000 0.265 205 P C -0.889 176.422 177.300 0.017 0.000 1.193 205 P CA -0.373 62.734 63.100 0.011 0.000 0.765 205 P CB 0.407 32.115 31.700 0.014 0.000 0.823 206 L N 5.086 126.319 121.223 0.017 0.000 2.315 206 L HA 0.157 4.488 4.340 -0.015 0.000 0.283 206 L C -0.429 176.468 176.870 0.045 0.000 1.089 206 L CA -0.184 54.672 54.840 0.027 0.000 0.833 206 L CB 0.567 42.636 42.059 0.017 0.000 1.170 206 L HN 0.100 nan 8.230 nan 0.000 0.442 207 V N 6.247 126.203 119.914 0.070 0.000 2.394 207 V HA 0.295 4.406 4.120 -0.015 0.000 0.282 207 V C 0.619 176.780 176.094 0.111 0.000 1.031 207 V CA -0.548 61.796 62.300 0.073 0.000 0.881 207 V CB 0.927 32.788 31.823 0.063 0.000 0.982 207 V HN 0.969 nan 8.190 nan 0.000 0.451 208 N N 4.571 123.318 118.700 0.079 0.000 2.721 208 N HA -0.219 4.512 4.740 -0.015 0.000 0.249 208 N C 0.264 175.866 175.510 0.153 0.000 1.072 208 N CA 0.521 53.626 53.050 0.091 0.000 0.710 208 N CB -0.914 37.609 38.487 0.060 0.000 0.993 208 N HN 0.865 nan 8.380 nan 0.000 0.547 209 N N -1.898 116.877 118.700 0.124 0.000 2.721 209 N HA -0.221 4.510 4.740 -0.015 0.000 0.249 209 N C -1.177 174.437 175.510 0.174 0.000 1.072 209 N CA 1.301 54.419 53.050 0.112 0.000 0.710 209 N CB -0.841 37.700 38.487 0.089 0.000 0.993 209 N HN 0.621 nan 8.380 nan 0.000 0.547 210 W N 0.997 122.287 121.300 -0.017 0.000 2.485 210 W HA 0.556 5.207 4.660 -0.015 0.000 0.297 210 W C -0.461 176.042 176.519 -0.025 0.000 0.999 210 W CA -0.768 56.560 57.345 -0.028 0.000 1.512 210 W CB 0.611 30.059 29.460 -0.019 0.000 1.322 210 W HN 0.097 nan 8.180 nan 0.000 0.419 211 A N 4.631 127.254 122.820 -0.328 0.000 2.488 211 A HA 0.475 4.786 4.320 -0.015 0.000 0.249 211 A C 0.015 177.404 177.584 -0.325 0.000 1.083 211 A CA 0.719 52.598 52.037 -0.263 0.000 0.768 211 A CB -0.286 18.565 19.000 -0.249 0.000 1.017 211 A HN 0.896 nan 8.150 nan 0.000 0.496 212 C N 0.506 119.725 119.300 -0.134 0.000 3.303 212 C HA 0.710 5.161 4.460 -0.015 0.000 0.340 212 C C -0.748 174.203 174.990 -0.065 0.000 1.274 212 C CA -1.035 57.937 59.018 -0.078 0.000 1.234 212 C CB 0.724 28.545 27.740 0.135 0.000 1.532 212 C HN 0.908 nan 8.230 nan 0.000 0.483 213 N N 1.194 119.841 118.700 -0.087 0.000 2.762 213 N HA 0.434 5.166 4.740 -0.015 0.000 0.252 213 N C -2.138 173.389 175.510 0.028 0.000 1.269 213 N CA -1.413 51.610 53.050 -0.045 0.000 0.799 213 N CB 1.376 39.801 38.487 -0.104 0.000 1.173 213 N HN 0.529 nan 8.380 nan 0.000 0.516 214 P HA -0.146 nan 4.420 nan 0.000 0.215 214 P C 0.536 177.883 177.300 0.078 0.000 1.153 214 P CA 1.260 64.404 63.100 0.073 0.000 0.853 214 P CB 0.359 32.100 31.700 0.068 0.000 0.788 215 E N -0.841 119.401 120.200 0.070 0.000 2.150 215 E HA -0.066 4.275 4.350 -0.015 0.000 0.193 215 E C 1.495 178.147 176.600 0.086 0.000 0.985 215 E CA 0.873 57.313 56.400 0.067 0.000 0.814 215 E CB -0.617 29.114 29.700 0.052 0.000 0.752 215 E HN 0.248 nan 8.360 nan 0.000 0.466 216 L N 0.599 121.896 121.223 0.123 0.000 2.700 216 L HA 0.167 4.498 4.340 -0.015 0.000 0.234 216 L C 0.161 177.186 176.870 0.258 0.000 1.156 216 L CA -0.243 54.701 54.840 0.172 0.000 0.946 216 L CB 0.115 42.317 42.059 0.237 0.000 1.216 216 L HN -0.077 nan 8.230 nan 0.000 0.493 217 T N 2.315 116.987 114.554 0.196 0.000 2.871 217 T HA 0.244 4.585 4.350 -0.015 0.000 0.296 217 T C -0.398 174.435 174.700 0.221 0.000 0.998 217 T CA 0.610 62.833 62.100 0.205 0.000 1.162 217 T CB 0.677 69.635 68.868 0.150 0.000 0.947 217 T HN -0.030 nan 8.240 nan 0.000 0.536 218 L N 5.335 126.726 121.223 0.280 0.000 2.588 218 L HA 0.554 4.885 4.340 -0.015 0.000 0.263 218 L C -1.747 175.310 176.870 0.312 0.000 0.935 218 L CA -0.423 54.585 54.840 0.280 0.000 0.891 218 L CB 1.676 43.913 42.059 0.298 0.000 1.318 218 L HN 0.502 nan 8.230 nan 0.000 0.409 219 I N 5.067 125.784 120.570 0.245 0.000 2.428 219 I HA 0.748 4.909 4.170 -0.015 0.000 0.279 219 I C 0.140 176.293 176.117 0.061 0.000 1.040 219 I CA -0.090 61.318 61.300 0.180 0.000 1.171 219 I CB 1.532 39.652 38.000 0.199 0.000 1.312 219 I HN 0.670 nan 8.210 nan 0.000 0.470 220 A N 4.889 127.687 122.820 -0.037 0.000 2.325 220 A HA 0.878 5.189 4.320 -0.015 0.000 0.333 220 A C -1.022 176.284 177.584 -0.464 0.000 1.155 220 A CA -0.468 51.461 52.037 -0.179 0.000 0.814 220 A CB 0.454 19.278 19.000 -0.294 0.000 1.206 220 A HN 0.682 nan 8.150 nan 0.000 0.482 221 H N 0.341 119.333 119.070 -0.130 0.000 2.689 221 H HA 0.572 5.119 4.556 -0.015 0.000 0.346 221 H C -1.423 173.806 175.328 -0.166 0.000 1.037 221 H CA -0.488 55.505 56.048 -0.092 0.000 1.234 221 H CB 1.307 31.072 29.762 0.005 0.000 1.572 221 H HN 0.385 nan 8.280 nan 0.000 0.524 222 L N 5.068 126.244 121.223 -0.079 0.000 2.457 222 L HA 0.301 4.632 4.340 -0.015 0.000 0.252 222 L C -1.760 175.065 176.870 -0.075 0.000 1.132 222 L CA -1.209 53.559 54.840 -0.120 0.000 0.938 222 L CB 1.447 43.377 42.059 -0.214 0.000 1.246 222 L HN 0.525 nan 8.230 nan 0.000 0.476 223 P HA -0.143 nan 4.420 nan 0.000 0.218 223 P C 0.505 177.760 177.300 -0.075 0.000 1.149 223 P CA 1.231 64.305 63.100 -0.044 0.000 0.817 223 P CB 0.513 32.207 31.700 -0.011 0.000 0.785 224 D N -0.085 120.277 120.400 -0.064 0.000 2.224 224 D HA -0.056 4.575 4.640 -0.015 0.000 0.205 224 D C 1.848 178.091 176.300 -0.094 0.000 0.965 224 D CA 0.817 54.774 54.000 -0.071 0.000 0.852 224 D CB -0.083 40.689 40.800 -0.046 0.000 0.947 224 D HN 0.262 nan 8.370 nan 0.000 0.494 225 R N 0.252 120.687 120.500 -0.107 0.000 2.317 225 R HA 0.154 4.485 4.340 -0.015 0.000 0.208 225 R C 0.100 176.292 176.300 -0.180 0.000 0.914 225 R CA -0.203 55.816 56.100 -0.134 0.000 1.060 225 R CB 0.437 30.660 30.300 -0.129 0.000 1.015 225 R HN -0.088 nan 8.270 nan 0.000 0.498 226 R N 1.245 121.640 120.500 -0.175 0.000 3.333 226 R HA -0.187 4.144 4.340 -0.015 0.000 0.256 226 R C -1.137 175.013 176.300 -0.250 0.000 1.010 226 R CA 0.960 56.927 56.100 -0.221 0.000 0.680 226 R CB -2.332 27.806 30.300 -0.269 0.000 1.102 226 R HN 0.493 nan 8.270 nan 0.000 0.440 227 E N 0.106 120.193 120.200 -0.187 0.000 2.266 227 E HA 0.615 4.956 4.350 -0.015 0.000 0.268 227 E C -0.137 176.400 176.600 -0.106 0.000 0.879 227 E CA -0.898 55.406 56.400 -0.161 0.000 0.762 227 E CB 1.860 31.473 29.700 -0.146 0.000 1.199 227 E HN 0.095 nan 8.360 nan 0.000 0.422 228 I N 3.218 123.758 120.570 -0.050 0.000 2.465 228 I HA 0.428 4.589 4.170 -0.015 0.000 0.291 228 I C -0.725 175.426 176.117 0.055 0.000 1.014 228 I CA -0.552 60.728 61.300 -0.034 0.000 1.093 228 I CB 1.438 39.457 38.000 0.032 0.000 1.267 228 I HN 0.342 nan 8.210 nan 0.000 0.431 229 I N 4.883 125.478 120.570 0.043 0.000 2.468 229 I HA 0.318 4.479 4.170 -0.015 0.000 0.284 229 I C -0.517 175.816 176.117 0.359 0.000 1.038 229 I CA -0.194 61.241 61.300 0.224 0.000 1.083 229 I CB 1.910 40.077 38.000 0.279 0.000 1.223 229 I HN 0.437 nan 8.210 nan 0.000 0.443 230 S N 6.560 122.560 115.700 0.500 0.000 2.532 230 S HA 0.710 5.171 4.470 -0.015 0.000 0.299 230 S C -1.377 173.586 174.600 0.604 0.000 1.105 230 S CA -0.378 58.123 58.200 0.502 0.000 1.018 230 S CB 1.116 64.556 63.200 0.400 0.000 1.021 230 S HN 0.406 nan 8.310 nan 0.000 0.483 231 F N 3.291 123.402 119.950 0.268 0.000 2.569 231 F HA 0.643 5.161 4.527 -0.015 0.000 0.312 231 F C 0.845 176.633 175.800 -0.020 0.000 1.109 231 F CA 0.576 58.557 58.000 -0.031 0.000 0.919 231 F CB 1.712 40.566 39.000 -0.244 0.000 1.211 231 F HN 0.822 nan 8.300 nan 0.000 0.446 232 G N 2.590 110.989 108.800 -0.668 0.000 2.268 232 G HA2 -0.224 3.727 3.960 -0.015 0.000 0.240 232 G HA3 -0.224 3.727 3.960 -0.015 0.000 0.240 232 G C 0.005 174.845 174.900 -0.099 0.000 1.010 232 G CA 0.180 45.036 45.100 -0.406 0.000 0.618 232 G HN 0.994 nan 8.290 nan 0.000 0.516 233 S N 0.174 115.910 115.700 0.060 0.000 2.472 233 S HA 0.622 5.083 4.470 -0.015 0.000 0.303 233 S C 1.134 175.924 174.600 0.317 0.000 1.099 233 S CA 0.759 59.084 58.200 0.208 0.000 1.077 233 S CB 1.489 64.841 63.200 0.254 0.000 1.031 233 S HN 1.335 nan 8.310 nan 0.000 0.487 234 G N 2.641 111.623 108.800 0.304 0.000 3.233 234 G HA2 0.155 4.106 3.960 -0.015 0.000 0.234 234 G HA3 0.155 4.106 3.960 -0.015 0.000 0.234 234 G C -0.322 174.826 174.900 0.413 0.000 1.137 234 G CA -0.060 45.169 45.100 0.215 0.000 0.763 234 G HN 0.679 nan 8.290 nan 0.000 0.549 235 Y N 1.444 121.977 120.300 0.388 0.000 2.326 235 Y HA 0.436 4.977 4.550 -0.015 0.000 0.337 235 Y C 1.425 177.479 175.900 0.257 0.000 1.023 235 Y CA 0.357 58.685 58.100 0.380 0.000 1.143 235 Y CB 1.141 39.758 38.460 0.261 0.000 1.183 235 Y HN 0.340 nan 8.280 nan 0.000 0.485 236 G N 3.987 112.769 108.800 -0.029 0.000 2.702 236 G HA2 -0.455 3.496 3.960 -0.015 0.000 0.342 236 G HA3 -0.455 3.496 3.960 -0.015 0.000 0.342 236 G C 1.367 176.251 174.900 -0.027 0.000 1.258 236 G CA 0.738 45.815 45.100 -0.039 0.000 0.990 236 G HN 1.303 nan 8.290 nan 0.000 0.548 237 G N 0.032 108.942 108.800 0.184 0.000 2.470 237 G HA2 -0.085 3.866 3.960 -0.015 0.000 0.220 237 G HA3 -0.085 3.866 3.960 -0.015 0.000 0.220 237 G C 1.501 176.499 174.900 0.163 0.000 1.121 237 G CA 1.492 46.683 45.100 0.152 0.000 0.766 237 G HN 0.754 nan 8.290 nan 0.000 0.553 238 N N -0.078 118.742 118.700 0.199 0.000 2.416 238 N HA -0.007 4.724 4.740 -0.015 0.000 0.177 238 N C 2.129 177.705 175.510 0.110 0.000 1.036 238 N CA 1.084 54.253 53.050 0.198 0.000 0.901 238 N CB 0.175 38.814 38.487 0.253 0.000 0.976 238 N HN 0.455 nan 8.380 nan 0.000 0.444 239 S N -0.235 115.445 115.700 -0.035 0.000 2.670 239 S HA 0.190 4.651 4.470 -0.015 0.000 0.241 239 S C 0.461 174.851 174.600 -0.351 0.000 1.077 239 S CA -0.473 57.494 58.200 -0.388 0.000 0.899 239 S CB -0.013 62.949 63.200 -0.396 0.000 0.835 239 S HN 0.009 nan 8.310 nan 0.000 0.481 240 L N 3.326 124.398 121.223 -0.251 0.000 2.387 240 L HA 0.404 4.736 4.340 -0.015 0.000 0.267 240 L C 0.780 177.540 176.870 -0.183 0.000 1.197 240 L CA -0.282 54.381 54.840 -0.295 0.000 1.070 240 L CB 0.072 41.865 42.059 -0.443 0.000 1.349 240 L HN 0.231 nan 8.230 nan 0.000 0.422 241 L N 1.488 122.646 121.223 -0.108 0.000 2.362 241 L HA -0.058 4.273 4.340 -0.015 0.000 0.219 241 L C 2.448 179.442 176.870 0.207 0.000 1.134 241 L CA 0.948 55.837 54.840 0.082 0.000 0.807 241 L CB -0.400 41.763 42.059 0.174 0.000 0.927 241 L HN 0.763 nan 8.230 nan 0.000 0.447 242 G N 0.278 109.090 108.800 0.020 0.000 2.408 242 G HA2 -0.264 3.688 3.960 -0.015 0.000 0.217 242 G HA3 -0.264 3.688 3.960 -0.015 0.000 0.217 242 G C 1.641 176.596 174.900 0.093 0.000 1.150 242 G CA 0.647 45.829 45.100 0.137 0.000 0.776 242 G HN 0.287 nan 8.290 nan 0.000 0.542 243 K N 0.017 120.408 120.400 -0.015 0.000 1.968 243 K HA -0.051 4.260 4.320 -0.015 0.000 0.215 243 K C 2.435 179.057 176.600 0.037 0.000 1.040 243 K CA 1.206 57.474 56.287 -0.031 0.000 0.959 243 K CB -0.054 32.381 32.500 -0.108 0.000 0.740 243 K HN -0.021 nan 8.250 nan 0.000 0.443 244 K N 0.242 120.674 120.400 0.053 0.000 2.099 244 K HA 0.032 4.343 4.320 -0.015 0.000 0.203 244 K C 2.402 179.131 176.600 0.216 0.000 1.047 244 K CA 0.885 57.195 56.287 0.038 0.000 0.963 244 K CB -0.694 31.849 32.500 0.071 0.000 0.759 244 K HN 0.312 nan 8.250 nan 0.000 0.451 245 C N 1.093 120.588 119.300 0.325 0.000 2.413 245 C HA -0.096 4.355 4.460 -0.015 0.000 0.276 245 C C 2.563 177.849 174.990 0.495 0.000 1.236 245 C CA 0.467 59.781 59.018 0.493 0.000 1.735 245 C CB -0.835 27.147 27.740 0.403 0.000 2.031 245 C HN 0.347 nan 8.230 nan 0.000 0.474 246 F N 1.921 122.047 119.950 0.293 0.000 2.104 246 F HA 0.255 4.774 4.527 -0.014 0.000 0.288 246 F C 2.344 178.371 175.800 0.378 0.000 1.107 246 F CA 1.350 59.548 58.000 0.330 0.000 1.208 246 F CB -1.222 38.011 39.000 0.389 0.000 1.033 246 F HN 0.105 nan 8.300 nan 0.000 0.478 247 A N -0.050 123.141 122.820 0.618 0.000 2.168 247 A HA 0.066 4.377 4.320 -0.015 0.000 0.215 247 A C 2.070 180.008 177.584 0.590 0.000 1.152 247 A CA 1.297 53.731 52.037 0.660 0.000 0.716 247 A CB -0.625 18.531 19.000 0.260 0.000 0.794 247 A HN 0.504 nan 8.150 nan 0.000 0.465 248 L N -2.591 118.841 121.223 0.348 0.000 2.588 248 L HA 0.141 4.472 4.340 -0.015 0.000 0.194 248 L C 2.638 179.638 176.870 0.217 0.000 1.070 248 L CA 0.109 55.088 54.840 0.231 0.000 0.852 248 L CB -0.350 41.705 42.059 -0.007 0.000 1.199 248 L HN 0.195 nan 8.230 nan 0.000 0.486 249 R N 0.346 120.959 120.500 0.189 0.000 2.055 249 R HA -0.017 4.314 4.340 -0.015 0.000 0.228 249 R C 2.162 178.544 176.300 0.138 0.000 1.143 249 R CA 1.059 57.218 56.100 0.099 0.000 0.945 249 R CB -0.178 30.023 30.300 -0.163 0.000 0.841 249 R HN 0.158 nan 8.270 nan 0.000 0.429 250 I N 1.255 121.940 120.570 0.191 0.000 2.179 250 I HA -0.193 3.968 4.170 -0.015 0.000 0.242 250 I C 2.587 178.760 176.117 0.094 0.000 1.088 250 I CA 1.347 62.720 61.300 0.122 0.000 1.357 250 I CB -1.361 36.668 38.000 0.048 0.000 1.051 250 I HN 0.176 nan 8.210 nan 0.000 0.409 251 A N 1.115 124.058 122.820 0.206 0.000 1.933 251 A HA -0.211 4.100 4.320 -0.015 0.000 0.218 251 A C 2.537 179.979 177.584 -0.237 0.000 1.175 251 A CA 2.311 54.356 52.037 0.014 0.000 0.628 251 A CB -0.792 18.261 19.000 0.087 0.000 0.814 251 A HN 0.579 nan 8.150 nan 0.000 0.444 252 S N -0.753 114.941 115.700 -0.010 0.000 2.382 252 S HA -0.157 4.304 4.470 -0.015 0.000 0.228 252 S C 2.081 176.683 174.600 0.003 0.000 1.027 252 S CA 1.085 59.328 58.200 0.072 0.000 0.991 252 S CB -0.404 63.003 63.200 0.346 0.000 0.823 252 S HN 0.453 nan 8.310 nan 0.000 0.469 253 R N 1.357 121.856 120.500 -0.001 0.000 2.075 253 R HA 0.178 4.509 4.340 -0.015 0.000 0.232 253 R C 2.325 178.416 176.300 -0.348 0.000 1.126 253 R CA 1.204 57.179 56.100 -0.209 0.000 0.963 253 R CB -1.161 29.097 30.300 -0.071 0.000 0.858 253 R HN 0.531 nan 8.270 nan 0.000 0.435 254 L N -0.101 120.943 121.223 -0.299 0.000 2.046 254 L HA -0.151 4.180 4.340 -0.015 0.000 0.208 254 L C 2.632 179.161 176.870 -0.568 0.000 1.077 254 L CA 1.469 56.130 54.840 -0.299 0.000 0.747 254 L CB -0.705 41.279 42.059 -0.125 0.000 0.896 254 L HN 0.143 nan 8.230 nan 0.000 0.432 255 A N 0.080 122.236 122.820 -1.106 0.000 1.908 255 A HA -0.259 4.052 4.320 -0.015 0.000 0.218 255 A C 2.439 179.523 177.584 -0.833 0.000 1.181 255 A CA 1.984 53.014 52.037 -1.679 0.000 0.627 255 A CB -0.495 17.510 19.000 -1.658 0.000 0.818 255 A HN 0.330 nan 8.150 nan 0.000 0.445 256 K N -0.118 119.802 120.400 -0.801 0.000 2.032 256 K HA -0.218 4.093 4.320 -0.015 0.000 0.209 256 K C 1.907 178.182 176.600 -0.542 0.000 1.048 256 K CA 1.861 57.547 56.287 -1.002 0.000 0.927 256 K CB -0.233 31.575 32.500 -1.152 0.000 0.712 256 K HN 0.656 nan 8.250 nan 0.000 0.441 257 E N 0.121 120.073 120.200 -0.414 0.000 2.077 257 E HA -0.189 4.152 4.350 -0.015 0.000 0.193 257 E C 1.682 178.214 176.600 -0.114 0.000 0.989 257 E CA 1.502 57.765 56.400 -0.228 0.000 0.800 257 E CB 0.071 29.661 29.700 -0.184 0.000 0.746 257 E HN 0.457 nan 8.360 nan 0.000 0.452 258 E N -1.095 119.050 120.200 -0.093 0.000 2.452 258 E HA 0.119 4.460 4.350 -0.015 0.000 0.197 258 E C 0.671 177.385 176.600 0.190 0.000 1.022 258 E CA 0.311 56.768 56.400 0.096 0.000 0.890 258 E CB 1.077 30.952 29.700 0.291 0.000 0.918 258 E HN 0.308 nan 8.360 nan 0.000 0.496 259 G N 1.578 110.457 108.800 0.131 0.000 2.140 259 G HA2 -0.166 3.785 3.960 -0.015 0.000 0.211 259 G HA3 -0.166 3.785 3.960 -0.015 0.000 0.211 259 G C -0.213 174.869 174.900 0.304 0.000 1.013 259 G CA 0.185 45.425 45.100 0.234 0.000 0.705 259 G HN 0.235 nan 8.290 nan 0.000 0.508 260 W N -1.152 120.225 121.300 0.129 0.000 3.686 260 W HA 0.850 5.501 4.660 -0.015 0.000 0.353 260 W C -0.862 175.720 176.519 0.105 0.000 1.210 260 W CA -1.594 55.786 57.345 0.058 0.000 0.925 260 W CB 0.711 30.169 29.460 -0.004 0.000 1.801 260 W HN 0.145 nan 8.180 nan 0.000 0.624 261 L N 1.414 122.821 121.223 0.306 0.000 2.410 261 L HA 0.661 4.992 4.340 -0.015 0.000 0.270 261 L C -0.438 176.617 176.870 0.308 0.000 0.983 261 L CA -0.951 53.968 54.840 0.132 0.000 0.822 261 L CB 1.787 43.824 42.059 -0.036 0.000 1.285 261 L HN 0.548 nan 8.230 nan 0.000 0.409 262 A N 2.837 125.759 122.820 0.170 0.000 2.285 262 A HA 0.804 5.115 4.320 -0.015 0.000 0.310 262 A C -0.719 177.145 177.584 0.467 0.000 1.266 262 A CA -0.482 51.752 52.037 0.328 0.000 0.832 262 A CB 0.694 19.693 19.000 -0.002 0.000 1.163 262 A HN 0.591 nan 8.150 nan 0.000 0.499 263 E N 0.704 121.228 120.200 0.540 0.000 2.343 263 E HA 0.189 4.530 4.350 -0.015 0.000 0.270 263 E C -0.987 175.887 176.600 0.456 0.000 0.895 263 E CA -0.581 56.145 56.400 0.544 0.000 0.767 263 E CB 1.498 31.567 29.700 0.616 0.000 1.248 263 E HN 0.776 nan 8.360 nan 0.000 0.440 264 H N 2.694 121.939 119.070 0.292 0.000 2.970 264 H HA 0.265 4.812 4.556 -0.014 0.000 0.226 264 H C -0.639 174.789 175.328 0.167 0.000 1.909 264 H CA 0.047 56.196 56.048 0.168 0.000 1.388 264 H CB -0.136 29.719 29.762 0.154 0.000 1.773 264 H HN 0.194 nan 8.280 nan 0.000 0.559 265 M N 3.813 123.512 119.600 0.166 0.000 2.393 265 M HA 0.165 4.636 4.480 -0.015 0.000 0.299 265 M C -0.708 175.610 176.300 0.030 0.000 1.103 265 M CA -1.348 53.982 55.300 0.049 0.000 0.910 265 M CB 2.575 35.254 32.600 0.132 0.000 1.659 265 M HN 0.251 nan 8.290 nan 0.000 0.445 266 L N 1.580 122.777 121.223 -0.044 0.000 2.473 266 L HA 0.635 4.966 4.340 -0.015 0.000 0.268 266 L C -0.933 175.969 176.870 0.052 0.000 1.215 266 L CA 0.268 55.117 54.840 0.014 0.000 0.823 266 L CB 0.123 42.178 42.059 -0.006 0.000 1.099 266 L HN 0.579 nan 8.230 nan 0.000 0.483 267 I N 2.773 123.404 120.570 0.102 0.000 2.499 267 I HA 0.496 4.657 4.170 -0.015 0.000 0.288 267 I C -0.877 175.350 176.117 0.182 0.000 1.048 267 I CA -0.718 60.668 61.300 0.143 0.000 1.062 267 I CB 1.809 39.897 38.000 0.147 0.000 1.238 267 I HN 0.702 nan 8.210 nan 0.000 0.426 268 L N 3.607 124.953 121.223 0.206 0.000 2.350 268 L HA 1.052 5.384 4.340 -0.015 0.000 0.260 268 L C -0.290 176.707 176.870 0.211 0.000 1.015 268 L CA -0.516 54.441 54.840 0.194 0.000 0.821 268 L CB 1.735 43.870 42.059 0.127 0.000 1.370 268 L HN 0.507 nan 8.230 nan 0.000 0.416 269 G N 1.504 110.354 108.800 0.084 0.000 2.422 269 G HA2 0.655 4.606 3.960 -0.015 0.000 0.317 269 G HA3 0.655 4.606 3.960 -0.015 0.000 0.317 269 G C -1.375 173.469 174.900 -0.093 0.000 1.210 269 G CA -0.449 44.496 45.100 -0.259 0.000 0.930 269 G HN 0.904 nan 8.290 nan 0.000 0.468 270 I N 2.018 122.564 120.570 -0.038 0.000 2.406 270 I HA 0.596 4.757 4.170 -0.015 0.000 0.290 270 I C -0.566 175.663 176.117 0.186 0.000 0.999 270 I CA -0.426 60.964 61.300 0.149 0.000 1.124 270 I CB 1.935 40.108 38.000 0.290 0.000 1.289 270 I HN 0.356 nan 8.210 nan 0.000 0.441 271 T N 6.281 120.895 114.554 0.100 0.000 2.812 271 T HA 0.340 4.681 4.350 -0.015 0.000 0.282 271 T C -0.284 174.171 174.700 -0.408 0.000 0.990 271 T CA -0.737 61.325 62.100 -0.063 0.000 0.960 271 T CB 0.933 69.758 68.868 -0.072 0.000 0.948 271 T HN 0.726 nan 8.240 nan 0.000 0.438 272 N N 3.210 121.389 118.700 -0.869 0.000 2.381 272 N HA 0.248 4.979 4.740 -0.015 0.000 0.254 272 N C -2.245 172.642 175.510 -1.038 0.000 1.264 272 N CA -2.136 49.863 53.050 -1.752 0.000 0.942 272 N CB 0.029 37.337 38.487 -1.964 0.000 1.190 272 N HN 0.094 nan 8.380 nan 0.000 0.495 273 P HA -0.063 nan 4.420 nan 0.000 0.223 273 P C -0.026 177.077 177.300 -0.328 0.000 1.144 273 P CA 1.342 64.128 63.100 -0.523 0.000 0.783 273 P CB 0.170 31.638 31.700 -0.387 0.000 0.771 274 E N -1.846 118.151 120.200 -0.338 0.000 2.463 274 E HA 0.290 4.631 4.350 -0.015 0.000 0.193 274 E C 1.450 177.958 176.600 -0.152 0.000 1.041 274 E CA 0.474 56.758 56.400 -0.194 0.000 0.879 274 E CB -0.633 28.977 29.700 -0.149 0.000 0.997 274 E HN 0.114 nan 8.360 nan 0.000 0.478 275 G N 1.124 109.809 108.800 -0.192 0.000 2.176 275 G HA2 -0.370 3.581 3.960 -0.015 0.000 0.253 275 G HA3 -0.370 3.581 3.960 -0.015 0.000 0.253 275 G C 0.374 175.234 174.900 -0.066 0.000 0.979 275 G CA 0.307 45.335 45.100 -0.119 0.000 0.641 275 G HN 0.263 nan 8.290 nan 0.000 0.530 276 K N 0.736 121.107 120.400 -0.048 0.000 2.298 276 K HA 0.512 4.824 4.320 -0.015 0.000 0.280 276 K C 0.089 176.809 176.600 0.201 0.000 1.032 276 K CA -0.266 56.078 56.287 0.095 0.000 0.958 276 K CB 0.434 33.053 32.500 0.198 0.000 0.978 276 K HN 0.203 nan 8.250 nan 0.000 0.472 277 K N 3.526 124.021 120.400 0.158 0.000 2.378 277 K HA 0.327 4.638 4.320 -0.015 0.000 0.252 277 K C -1.366 175.247 176.600 0.023 0.000 0.931 277 K CA -0.729 55.622 56.287 0.107 0.000 0.794 277 K CB 1.265 33.749 32.500 -0.026 0.000 1.181 277 K HN 0.465 nan 8.250 nan 0.000 0.425 278 K N 2.373 122.769 120.400 -0.007 0.000 2.435 278 K HA 0.332 4.643 4.320 -0.015 0.000 0.251 278 K C -1.484 175.026 176.600 -0.150 0.000 0.954 278 K CA -0.853 55.376 56.287 -0.097 0.000 0.820 278 K CB 1.666 34.023 32.500 -0.238 0.000 1.292 278 K HN 0.367 nan 8.250 nan 0.000 0.436 279 Y N 1.334 121.670 120.300 0.060 0.000 2.361 279 Y HA 0.485 5.029 4.550 -0.011 0.000 0.332 279 Y C -0.142 175.803 175.900 0.075 0.000 1.101 279 Y CA -0.754 57.392 58.100 0.078 0.000 1.137 279 Y CB 1.161 39.659 38.460 0.064 0.000 1.207 279 Y HN 0.168 nan 8.280 nan 0.000 0.463 280 L N 2.684 124.046 121.223 0.232 0.000 2.388 280 L HA 0.892 5.223 4.340 -0.015 0.000 0.264 280 L C -0.631 176.321 176.870 0.135 0.000 0.998 280 L CA -1.149 53.789 54.840 0.163 0.000 0.817 280 L CB 2.118 44.258 42.059 0.135 0.000 1.338 280 L HN 0.687 nan 8.230 nan 0.000 0.414 281 A N 1.883 124.756 122.820 0.088 0.000 2.355 281 A HA 0.965 5.276 4.320 -0.015 0.000 0.324 281 A C -0.824 176.711 177.584 -0.083 0.000 1.117 281 A CA -0.457 51.603 52.037 0.039 0.000 0.785 281 A CB 1.745 20.794 19.000 0.082 0.000 1.254 281 A HN 0.788 nan 8.150 nan 0.000 0.453 282 A N 0.726 123.433 122.820 -0.187 0.000 2.402 282 A HA 0.725 5.036 4.320 -0.015 0.000 0.291 282 A C -0.316 176.918 177.584 -0.584 0.000 1.051 282 A CA 0.189 51.937 52.037 -0.482 0.000 0.716 282 A CB 0.993 19.615 19.000 -0.630 0.000 1.223 282 A HN 2.229 nan 8.150 nan 0.000 0.425 283 A N 2.539 125.062 122.820 -0.495 0.000 2.280 283 A HA 0.760 5.071 4.320 -0.015 0.000 0.320 283 A C -1.078 176.393 177.584 -0.187 0.000 1.366 283 A CA -0.147 51.761 52.037 -0.215 0.000 0.938 283 A CB -0.352 18.775 19.000 0.213 0.000 1.157 283 A HN 0.641 nan 8.150 nan 0.000 0.536 284 F N 2.235 122.184 119.950 -0.002 0.000 2.546 284 F HA 0.591 5.108 4.527 -0.016 0.000 0.320 284 F C -2.265 173.536 175.800 0.002 0.000 1.076 284 F CA -2.855 55.145 58.000 0.000 0.000 0.928 284 F CB 1.358 40.366 39.000 0.014 0.000 1.189 284 F HN 0.298 nan 8.300 nan 0.000 0.465 285 P HA 0.137 nan 4.420 nan 0.000 0.271 285 P C -0.842 176.549 177.300 0.152 0.000 1.233 285 P CA -0.306 62.898 63.100 0.172 0.000 0.789 285 P CB 0.470 32.219 31.700 0.081 0.000 0.951 286 S N 0.585 116.383 115.700 0.163 0.000 2.416 286 S HA 0.583 5.044 4.470 -0.015 0.000 0.287 286 S C -0.155 174.465 174.600 0.033 0.000 1.139 286 S CA -0.311 57.959 58.200 0.117 0.000 1.058 286 S CB 0.010 63.311 63.200 0.168 0.000 0.967 286 S HN 0.537 nan 8.310 nan 0.000 0.495 287 A N 2.040 124.851 122.820 -0.015 0.000 2.385 287 A HA 0.570 4.881 4.320 -0.015 0.000 0.290 287 A C -0.166 177.384 177.584 -0.056 0.000 1.094 287 A CA -0.640 51.397 52.037 0.000 0.000 0.729 287 A CB 0.616 19.612 19.000 -0.007 0.000 1.194 287 A HN 0.830 nan 8.150 nan 0.000 0.442 288 C N 1.579 120.880 119.300 0.001 0.000 2.859 288 C HA 0.572 5.023 4.460 -0.015 0.000 0.256 288 C C 1.471 176.568 174.990 0.178 0.000 1.660 288 C CA 0.002 58.989 59.018 -0.051 0.000 1.755 288 C CB -0.790 26.875 27.740 -0.126 0.000 3.127 288 C HN 1.938 nan 8.230 nan 0.000 0.494 289 G N 1.896 110.819 108.800 0.204 0.000 2.149 289 G HA2 -0.271 3.680 3.960 -0.015 0.000 0.235 289 G HA3 -0.271 3.680 3.960 -0.015 0.000 0.235 289 G C 0.962 176.037 174.900 0.293 0.000 1.018 289 G CA 0.647 45.891 45.100 0.239 0.000 0.728 289 G HN 0.562 nan 8.290 nan 0.000 0.508 290 K N -0.510 120.099 120.400 0.349 0.000 2.002 290 K HA -0.094 4.217 4.320 -0.015 0.000 0.209 290 K C 2.617 179.337 176.600 0.199 0.000 1.048 290 K CA 2.037 58.572 56.287 0.413 0.000 0.930 290 K CB -0.289 32.381 32.500 0.282 0.000 0.714 290 K HN 0.352 nan 8.250 nan 0.000 0.438 291 T N 1.058 115.675 114.554 0.104 0.000 2.746 291 T HA -0.110 4.231 4.350 -0.015 0.000 0.267 291 T C 1.389 176.098 174.700 0.015 0.000 1.039 291 T CA 1.840 63.949 62.100 0.014 0.000 1.142 291 T CB -0.462 68.400 68.868 -0.011 0.000 0.866 291 T HN 0.430 nan 8.240 nan 0.000 0.444 292 N N 0.855 119.593 118.700 0.063 0.000 2.205 292 N HA -0.059 4.672 4.740 -0.015 0.000 0.186 292 N C 1.686 177.223 175.510 0.044 0.000 1.015 292 N CA 0.660 53.739 53.050 0.048 0.000 0.862 292 N CB -0.212 38.329 38.487 0.088 0.000 0.986 292 N HN 0.171 nan 8.380 nan 0.000 0.429 293 L N 0.816 122.108 121.223 0.115 0.000 2.095 293 L HA 0.115 4.446 4.340 -0.015 0.000 0.204 293 L C 2.183 179.109 176.870 0.093 0.000 1.080 293 L CA 0.998 55.921 54.840 0.139 0.000 0.759 293 L CB -0.508 41.758 42.059 0.346 0.000 0.914 293 L HN 0.092 nan 8.230 nan 0.000 0.439 294 A N 0.132 122.996 122.820 0.074 0.000 1.972 294 A HA -0.153 4.158 4.320 -0.015 0.000 0.219 294 A C 1.766 179.343 177.584 -0.013 0.000 1.169 294 A CA 1.965 54.021 52.037 0.031 0.000 0.635 294 A CB -0.626 18.373 19.000 -0.002 0.000 0.810 294 A HN 0.603 nan 8.150 nan 0.000 0.446 295 M N -2.097 117.474 119.600 -0.048 0.000 2.911 295 M HA 0.455 4.926 4.480 -0.015 0.000 0.381 295 M C 0.118 176.389 176.300 -0.047 0.000 1.287 295 M CA -0.254 55.006 55.300 -0.067 0.000 0.858 295 M CB 0.044 32.560 32.600 -0.140 0.000 1.385 295 M HN 0.228 nan 8.290 nan 0.000 0.504 296 M N 2.651 122.238 119.600 -0.022 0.000 2.245 296 M HA 0.035 4.506 4.480 -0.015 0.000 0.335 296 M C -0.709 175.575 176.300 -0.028 0.000 1.155 296 M CA 1.260 56.543 55.300 -0.028 0.000 1.055 296 M CB 0.331 32.919 32.600 -0.021 0.000 1.670 296 M HN 0.522 nan 8.290 nan 0.000 0.447 297 N N 6.480 125.155 118.700 -0.043 0.000 2.527 297 N HA 0.406 5.137 4.740 -0.015 0.000 0.236 297 N C -2.457 173.033 175.510 -0.033 0.000 0.999 297 N CA -1.428 51.601 53.050 -0.035 0.000 0.935 297 N CB 0.933 39.389 38.487 -0.051 0.000 1.132 297 N HN 0.349 nan 8.380 nan 0.000 0.511 298 P HA 0.045 nan 4.420 nan 0.000 0.271 298 P C 0.544 177.833 177.300 -0.017 0.000 1.216 298 P CA -0.194 62.896 63.100 -0.017 0.000 0.771 298 P CB 1.166 32.890 31.700 0.040 0.000 0.864 299 T N 0.033 114.557 114.554 -0.052 0.000 3.023 299 T HA 0.016 4.357 4.350 -0.015 0.000 0.266 299 T C 0.967 175.656 174.700 -0.017 0.000 1.093 299 T CA 0.187 62.260 62.100 -0.045 0.000 1.129 299 T CB -0.293 68.529 68.868 -0.077 0.000 0.899 299 T HN 0.069 nan 8.240 nan 0.000 0.491 300 L N 3.535 124.745 121.223 -0.022 0.000 2.410 300 L HA 0.378 4.709 4.340 -0.015 0.000 0.273 300 L C -2.264 174.721 176.870 0.191 0.000 1.144 300 L CA -2.606 52.261 54.840 0.045 0.000 0.863 300 L CB 0.328 42.315 42.059 -0.120 0.000 1.140 300 L HN 0.051 nan 8.230 nan 0.000 0.463 301 P HA 0.250 nan 4.420 nan 0.000 0.268 301 P C 0.740 178.126 177.300 0.143 0.000 1.204 301 P CA 0.496 63.669 63.100 0.121 0.000 0.768 301 P CB 0.764 32.506 31.700 0.070 0.000 0.842 302 G N 0.611 109.443 108.800 0.054 0.000 2.225 302 G HA2 -0.221 3.730 3.960 -0.015 0.000 0.254 302 G HA3 -0.221 3.730 3.960 -0.015 0.000 0.254 302 G C -0.438 174.362 174.900 -0.166 0.000 0.988 302 G CA -0.585 44.470 45.100 -0.075 0.000 0.625 302 G HN 0.392 nan 8.290 nan 0.000 0.527 303 W N 0.865 122.124 121.300 -0.069 0.000 2.376 303 W HA 0.783 5.436 4.660 -0.012 0.000 0.322 303 W C 0.467 176.951 176.519 -0.058 0.000 1.160 303 W CA -0.584 56.712 57.345 -0.081 0.000 1.218 303 W CB 1.200 30.610 29.460 -0.083 0.000 1.205 303 W HN -0.096 nan 8.180 nan 0.000 0.559 304 K N 1.597 122.100 120.400 0.172 0.000 2.426 304 K HA 0.661 4.972 4.320 -0.015 0.000 0.251 304 K C -1.695 174.977 176.600 0.119 0.000 0.941 304 K CA -0.976 55.374 56.287 0.105 0.000 0.808 304 K CB 2.226 34.748 32.500 0.037 0.000 1.265 304 K HN 0.288 nan 8.250 nan 0.000 0.432 305 V N 2.702 122.665 119.914 0.081 0.000 2.487 305 V HA 0.444 4.555 4.120 -0.015 0.000 0.298 305 V C -0.612 175.510 176.094 0.047 0.000 1.028 305 V CA -0.770 61.572 62.300 0.070 0.000 0.860 305 V CB 1.854 33.714 31.823 0.061 0.000 0.991 305 V HN 0.682 nan 8.190 nan 0.000 0.427 306 E N 2.107 122.338 120.200 0.052 0.000 2.222 306 E HA 0.417 4.758 4.350 -0.015 0.000 0.267 306 E C -1.254 175.403 176.600 0.095 0.000 0.884 306 E CA -0.537 55.901 56.400 0.063 0.000 0.764 306 E CB 2.314 32.058 29.700 0.073 0.000 1.169 306 E HN 0.713 nan 8.360 nan 0.000 0.413 307 C N 3.633 122.982 119.300 0.082 0.000 2.415 307 C HA 0.269 4.720 4.460 -0.015 0.000 0.369 307 C C 1.405 176.497 174.990 0.169 0.000 1.279 307 C CA -0.275 58.804 59.018 0.102 0.000 1.886 307 C CB -0.462 27.302 27.740 0.039 0.000 2.468 307 C HN 0.710 nan 8.230 nan 0.000 0.553 308 V N 5.363 125.412 119.914 0.225 0.000 2.672 308 V HA 0.380 4.491 4.120 -0.015 0.000 0.242 308 V C 1.376 177.632 176.094 0.270 0.000 1.059 308 V CA 1.352 63.821 62.300 0.281 0.000 1.081 308 V CB -0.243 31.739 31.823 0.266 0.000 0.752 308 V HN 1.055 nan 8.190 nan 0.000 0.472 309 G N -0.067 108.873 108.800 0.234 0.000 2.673 309 G HA2 0.474 4.425 3.960 -0.015 0.000 0.292 309 G HA3 0.474 4.425 3.960 -0.015 0.000 0.292 309 G C -0.968 174.057 174.900 0.209 0.000 1.450 309 G CA 0.426 45.681 45.100 0.259 0.000 0.837 309 G HN 0.120 nan 8.290 nan 0.000 0.505 310 D N -1.189 119.354 120.400 0.239 0.000 2.503 310 D HA 0.177 4.808 4.640 -0.015 0.000 0.218 310 D C 0.323 176.680 176.300 0.094 0.000 1.183 310 D CA 0.175 54.237 54.000 0.102 0.000 0.827 310 D CB 1.279 42.053 40.800 -0.043 0.000 1.034 310 D HN 0.317 nan 8.370 nan 0.000 0.510 311 D N -0.289 120.185 120.400 0.124 0.000 2.618 311 D HA 0.308 4.939 4.640 -0.015 0.000 0.278 311 D C -0.258 176.127 176.300 0.141 0.000 1.203 311 D CA 0.304 54.374 54.000 0.116 0.000 1.073 311 D CB 1.145 42.038 40.800 0.156 0.000 1.632 311 D HN 0.087 nan 8.370 nan 0.000 0.473 312 I N 1.083 121.731 120.570 0.129 0.000 2.545 312 I HA 0.677 4.839 4.170 -0.015 0.000 0.292 312 I C -1.042 175.152 176.117 0.128 0.000 1.040 312 I CA -1.089 60.302 61.300 0.152 0.000 1.068 312 I CB 2.294 40.354 38.000 0.101 0.000 1.251 312 I HN 0.048 nan 8.210 nan 0.000 0.424 313 A N 5.506 128.470 122.820 0.240 0.000 2.356 313 A HA 0.726 5.037 4.320 -0.015 0.000 0.310 313 A C -1.924 175.963 177.584 0.506 0.000 1.075 313 A CA -0.369 51.821 52.037 0.254 0.000 0.746 313 A CB 0.852 19.988 19.000 0.227 0.000 1.221 313 A HN 0.601 nan 8.150 nan 0.000 0.443 314 W N 2.439 123.841 121.300 0.170 0.000 2.329 314 W HA 0.671 5.323 4.660 -0.014 0.000 0.312 314 W C -0.269 176.322 176.519 0.119 0.000 1.054 314 W CA -1.043 56.450 57.345 0.246 0.000 1.245 314 W CB 0.962 30.500 29.460 0.129 0.000 1.255 314 W HN 0.511 nan 8.180 nan 0.000 0.436 315 M N 3.449 123.279 119.600 0.383 0.000 2.464 315 M HA 0.494 4.965 4.480 -0.015 0.000 0.308 315 M C -0.489 175.865 176.300 0.090 0.000 1.127 315 M CA -0.943 54.433 55.300 0.128 0.000 0.913 315 M CB 2.942 35.566 32.600 0.038 0.000 1.689 315 M HN 0.254 nan 8.290 nan 0.000 0.445 316 K N 2.257 122.612 120.400 -0.075 0.000 2.565 316 K HA 0.493 4.804 4.320 -0.015 0.000 0.251 316 K C -1.812 174.704 176.600 -0.141 0.000 0.956 316 K CA -0.486 55.774 56.287 -0.045 0.000 0.809 316 K CB 1.551 34.027 32.500 -0.040 0.000 1.267 316 K HN 0.470 nan 8.250 nan 0.000 0.438 317 F N 3.746 123.690 119.950 -0.009 0.000 2.543 317 F HA 0.050 4.568 4.527 -0.015 0.000 0.375 317 F C 1.080 176.860 175.800 -0.034 0.000 1.075 317 F CA 0.386 58.363 58.000 -0.039 0.000 1.225 317 F CB 0.332 39.291 39.000 -0.069 0.000 1.099 317 F HN 0.620 nan 8.300 nan 0.000 0.561 318 D N 2.081 122.556 120.400 0.125 0.000 2.451 318 D HA 0.334 4.965 4.640 -0.015 0.000 0.259 318 D C 0.995 177.332 176.300 0.062 0.000 1.201 318 D CA -0.366 53.669 54.000 0.059 0.000 1.028 318 D CB 0.395 41.204 40.800 0.014 0.000 1.095 318 D HN 0.447 nan 8.370 nan 0.000 0.539 319 A N -0.707 122.129 122.820 0.027 0.000 2.070 319 A HA -0.178 4.133 4.320 -0.015 0.000 0.220 319 A C 1.743 179.333 177.584 0.010 0.000 1.159 319 A CA 1.142 53.187 52.037 0.014 0.000 0.656 319 A CB -0.544 18.458 19.000 0.003 0.000 0.800 319 A HN 0.471 nan 8.150 nan 0.000 0.453 320 Q N -1.814 117.997 119.800 0.018 0.000 2.392 320 Q HA 0.209 4.540 4.340 -0.015 0.000 0.203 320 Q C 1.267 177.282 176.000 0.025 0.000 0.917 320 Q CA 0.851 56.663 55.803 0.014 0.000 0.939 320 Q CB 0.198 28.943 28.738 0.012 0.000 1.063 320 Q HN 1.011 nan 8.270 nan 0.000 0.516 321 G N 1.243 110.078 108.800 0.059 0.000 2.176 321 G HA2 -0.192 3.759 3.960 -0.015 0.000 0.232 321 G HA3 -0.192 3.759 3.960 -0.015 0.000 0.232 321 G C 0.022 175.055 174.900 0.222 0.000 0.986 321 G CA -0.305 44.851 45.100 0.093 0.000 0.643 321 G HN 0.255 nan 8.290 nan 0.000 0.522 322 N N 0.383 119.170 118.700 0.146 0.000 2.513 322 N HA 0.336 5.067 4.740 -0.015 0.000 0.268 322 N C -0.048 175.492 175.510 0.050 0.000 1.180 322 N CA -0.201 52.913 53.050 0.107 0.000 0.948 322 N CB 1.699 40.209 38.487 0.038 0.000 1.083 322 N HN 0.280 nan 8.380 nan 0.000 0.455 323 L N 3.762 124.922 121.223 -0.105 0.000 2.342 323 L HA 0.167 4.498 4.340 -0.015 0.000 0.285 323 L C 0.030 176.754 176.870 -0.242 0.000 1.095 323 L CA -0.016 54.536 54.840 -0.480 0.000 0.843 323 L CB -0.113 41.559 42.059 -0.646 0.000 1.201 323 L HN 0.236 nan 8.230 nan 0.000 0.445 324 R N 4.831 125.206 120.500 -0.210 0.000 2.265 324 R HA 0.682 5.013 4.340 -0.015 0.000 0.319 324 R C -0.636 175.597 176.300 -0.110 0.000 1.006 324 R CA -0.367 55.652 56.100 -0.135 0.000 0.880 324 R CB 1.376 31.612 30.300 -0.107 0.000 1.077 324 R HN 0.722 nan 8.270 nan 0.000 0.454 325 A N 4.596 127.359 122.820 -0.095 0.000 2.331 325 A HA 0.674 4.985 4.320 -0.015 0.000 0.320 325 A C -0.009 177.543 177.584 -0.053 0.000 1.138 325 A CA -0.848 51.169 52.037 -0.034 0.000 0.790 325 A CB 0.765 19.765 19.000 0.001 0.000 1.206 325 A HN 0.778 nan 8.150 nan 0.000 0.470 326 I N -0.401 120.162 120.570 -0.012 0.000 2.693 326 I HA 0.580 4.741 4.170 -0.015 0.000 0.303 326 I C -0.272 175.814 176.117 -0.053 0.000 1.025 326 I CA -1.010 60.257 61.300 -0.055 0.000 1.086 326 I CB 1.959 39.898 38.000 -0.102 0.000 1.268 326 I HN 0.473 nan 8.210 nan 0.000 0.440 327 N N 5.723 124.392 118.700 -0.051 0.000 2.401 327 N HA 0.331 5.062 4.740 -0.015 0.000 0.255 327 N C -1.767 173.600 175.510 -0.239 0.000 1.110 327 N CA -2.486 50.524 53.050 -0.067 0.000 0.949 327 N CB 0.857 39.406 38.487 0.102 0.000 1.110 327 N HN 0.459 nan 8.380 nan 0.000 0.490 328 P HA 0.001 nan 4.420 nan 0.000 0.237 328 P C -0.493 176.543 177.300 -0.441 0.000 1.178 328 P CA 0.753 63.395 63.100 -0.764 0.000 0.766 328 P CB 0.430 31.137 31.700 -1.655 0.000 0.876 329 E N -0.163 119.888 120.200 -0.248 0.000 2.250 329 E HA 0.192 4.533 4.350 -0.015 0.000 0.265 329 E C 0.190 176.766 176.600 -0.040 0.000 1.033 329 E CA -0.508 55.803 56.400 -0.149 0.000 0.888 329 E CB 0.572 30.208 29.700 -0.108 0.000 1.151 329 E HN -0.162 nan 8.360 nan 0.000 0.412 330 N N -0.618 118.048 118.700 -0.057 0.000 2.171 330 N HA 0.159 4.890 4.740 -0.015 0.000 0.212 330 N C -0.524 174.900 175.510 -0.143 0.000 1.184 330 N CA 0.090 53.158 53.050 0.031 0.000 0.888 330 N CB 1.136 39.617 38.487 -0.010 0.000 1.038 330 N HN 0.504 nan 8.380 nan 0.000 0.517 331 G N -1.196 107.432 108.800 -0.287 0.000 2.682 331 G HA2 0.479 4.430 3.960 -0.015 0.000 0.303 331 G HA3 0.479 4.430 3.960 -0.015 0.000 0.303 331 G C -1.796 172.814 174.900 -0.484 0.000 1.341 331 G CA -0.620 44.193 45.100 -0.477 0.000 0.784 331 G HN -0.015 nan 8.290 nan 0.000 0.497 332 F N 0.015 119.992 119.950 0.045 0.000 2.444 332 F HA 0.577 5.095 4.527 -0.015 0.000 0.342 332 F C -0.616 175.276 175.800 0.153 0.000 1.121 332 F CA -1.269 56.796 58.000 0.108 0.000 0.997 332 F CB 2.057 41.162 39.000 0.174 0.000 1.130 332 F HN 0.260 nan 8.300 nan 0.000 0.454 333 F N 3.076 123.069 119.950 0.071 0.000 2.319 333 F HA 0.676 5.194 4.527 -0.015 0.000 0.356 333 F C 0.295 175.934 175.800 -0.269 0.000 1.100 333 F CA -0.946 56.991 58.000 -0.105 0.000 1.220 333 F CB 0.141 39.090 39.000 -0.084 0.000 1.506 333 F HN 0.478 nan 8.300 nan 0.000 0.512 334 G N 2.885 111.138 108.800 -0.912 0.000 2.389 334 G HA2 0.484 4.435 3.960 -0.015 0.000 0.328 334 G HA3 0.484 4.435 3.960 -0.015 0.000 0.328 334 G C -1.028 173.107 174.900 -1.275 0.000 1.133 334 G CA -0.708 43.712 45.100 -1.133 0.000 0.891 334 G HN 0.252 nan 8.290 nan 0.000 0.485 335 V N 2.039 121.535 119.914 -0.696 0.000 2.493 335 V HA 0.211 4.322 4.120 -0.015 0.000 0.292 335 V C 1.509 177.256 176.094 -0.580 0.000 1.016 335 V CA 0.640 62.623 62.300 -0.528 0.000 1.097 335 V CB 0.515 32.166 31.823 -0.286 0.000 0.947 335 V HN 0.978 nan 8.190 nan 0.000 0.479 336 A N 7.895 130.335 122.820 -0.633 0.000 1.854 336 A HA 0.146 4.457 4.320 -0.015 0.000 0.214 336 A C -1.288 175.606 177.584 -1.149 0.000 1.192 336 A CA 0.706 52.202 52.037 -0.902 0.000 0.611 336 A CB -1.083 17.352 19.000 -0.942 0.000 0.832 336 A HN 0.723 nan 8.150 nan 0.000 0.442 337 P HA 0.318 nan 4.420 nan 0.000 0.268 337 P C 0.725 177.907 177.300 -0.197 0.000 1.204 337 P CA 1.584 64.458 63.100 -0.377 0.000 0.768 337 P CB 0.669 32.275 31.700 -0.157 0.000 0.842 338 G N 1.564 110.366 108.800 0.003 0.000 2.175 338 G HA2 -0.208 3.743 3.960 -0.015 0.000 0.244 338 G HA3 -0.208 3.743 3.960 -0.015 0.000 0.244 338 G C 0.145 175.087 174.900 0.070 0.000 0.982 338 G CA -0.021 45.109 45.100 0.049 0.000 0.641 338 G HN 0.577 nan 8.290 nan 0.000 0.527 339 T N 1.926 116.518 114.554 0.064 0.000 2.727 339 T HA 0.588 4.929 4.350 -0.015 0.000 0.295 339 T C 0.471 175.363 174.700 0.319 0.000 0.915 339 T CA 0.636 62.830 62.100 0.155 0.000 1.066 339 T CB 1.304 70.239 68.868 0.112 0.000 0.891 339 T HN 1.255 nan 8.240 nan 0.000 0.516 340 S N 1.776 117.548 115.700 0.120 0.000 2.740 340 S HA 0.493 4.954 4.470 -0.015 0.000 0.300 340 S C 1.032 175.604 174.600 -0.046 0.000 1.147 340 S CA -0.866 57.361 58.200 0.044 0.000 0.871 340 S CB 1.061 64.258 63.200 -0.005 0.000 1.173 340 S HN 0.183 nan 8.310 nan 0.000 0.510 341 V N 1.936 121.805 119.914 -0.075 0.000 2.667 341 V HA -0.079 4.032 4.120 -0.015 0.000 0.252 341 V C 2.226 178.215 176.094 -0.175 0.000 1.065 341 V CA 1.472 63.709 62.300 -0.104 0.000 1.083 341 V CB -0.898 30.875 31.823 -0.082 0.000 0.692 341 V HN 0.732 nan 8.190 nan 0.000 0.468 342 K N 0.849 121.109 120.400 -0.234 0.000 1.980 342 K HA -0.105 4.206 4.320 -0.015 0.000 0.208 342 K C 2.391 178.596 176.600 -0.659 0.000 1.043 342 K CA 1.996 58.028 56.287 -0.424 0.000 0.938 342 K CB -1.440 30.800 32.500 -0.434 0.000 0.724 342 K HN 0.625 nan 8.250 nan 0.000 0.438 343 T N -0.475 113.721 114.554 -0.597 0.000 2.746 343 T HA -0.126 4.215 4.350 -0.015 0.000 0.267 343 T C 0.947 175.506 174.700 -0.234 0.000 1.039 343 T CA 1.230 63.036 62.100 -0.489 0.000 1.142 343 T CB -0.088 68.720 68.868 -0.100 0.000 0.866 343 T HN 0.032 nan 8.240 nan 0.000 0.444 344 N N 1.149 119.751 118.700 -0.164 0.000 2.751 344 N HA 0.291 5.022 4.740 -0.015 0.000 0.238 344 N C -2.642 172.805 175.510 -0.104 0.000 1.351 344 N CA -1.721 51.263 53.050 -0.110 0.000 0.751 344 N CB 1.881 40.330 38.487 -0.064 0.000 1.342 344 N HN 0.064 nan 8.380 nan 0.000 0.540 345 P HA 0.012 nan 4.420 nan 0.000 0.225 345 P C 0.636 177.882 177.300 -0.090 0.000 1.156 345 P CA 0.732 63.775 63.100 -0.096 0.000 0.787 345 P CB 0.672 32.314 31.700 -0.097 0.000 0.802 346 N N 0.335 118.978 118.700 -0.096 0.000 2.300 346 N HA -0.030 4.702 4.740 -0.015 0.000 0.179 346 N C 1.822 177.254 175.510 -0.130 0.000 1.016 346 N CA 1.181 54.172 53.050 -0.098 0.000 0.876 346 N CB -0.550 37.883 38.487 -0.090 0.000 0.979 346 N HN 0.108 nan 8.380 nan 0.000 0.432 347 A N 1.366 124.093 122.820 -0.155 0.000 1.968 347 A HA -0.027 4.284 4.320 -0.015 0.000 0.217 347 A C 2.071 179.511 177.584 -0.240 0.000 1.169 347 A CA 0.615 52.513 52.037 -0.232 0.000 0.638 347 A CB -0.266 18.608 19.000 -0.210 0.000 0.812 347 A HN 0.051 nan 8.150 nan 0.000 0.446 348 I N 0.343 120.828 120.570 -0.141 0.000 2.163 348 I HA -0.241 3.920 4.170 -0.015 0.000 0.243 348 I C 2.230 178.278 176.117 -0.115 0.000 1.085 348 I CA 1.661 62.900 61.300 -0.101 0.000 1.347 348 I CB -1.224 36.739 38.000 -0.061 0.000 1.044 348 I HN 0.367 nan 8.210 nan 0.000 0.408 349 K N 0.096 120.436 120.400 -0.101 0.000 2.057 349 K HA -0.138 4.173 4.320 -0.015 0.000 0.207 349 K C 2.035 178.580 176.600 -0.091 0.000 1.049 349 K CA 1.898 58.136 56.287 -0.081 0.000 0.931 349 K CB -0.265 32.197 32.500 -0.063 0.000 0.714 349 K HN 0.331 nan 8.250 nan 0.000 0.440 350 T N 2.107 116.592 114.554 -0.115 0.000 2.746 350 T HA -0.117 4.224 4.350 -0.015 0.000 0.267 350 T C 1.804 176.429 174.700 -0.125 0.000 1.039 350 T CA 1.469 63.511 62.100 -0.098 0.000 1.142 350 T CB -0.256 68.566 68.868 -0.077 0.000 0.866 350 T HN 0.411 nan 8.240 nan 0.000 0.444 351 I N -0.607 119.842 120.570 -0.203 0.000 3.684 351 I HA 0.153 4.314 4.170 -0.015 0.000 0.304 351 I C 1.785 177.835 176.117 -0.111 0.000 1.278 351 I CA 0.198 61.374 61.300 -0.206 0.000 1.272 351 I CB -0.348 37.438 38.000 -0.357 0.000 1.029 351 I HN 0.039 nan 8.210 nan 0.000 0.458 352 Q N 3.042 122.761 119.800 -0.135 0.000 2.369 352 Q HA -0.007 4.324 4.340 -0.015 0.000 0.206 352 Q C 0.255 176.228 176.000 -0.044 0.000 0.963 352 Q CA 0.901 56.600 55.803 -0.173 0.000 0.894 352 Q CB -0.044 28.642 28.738 -0.088 0.000 0.965 352 Q HN 0.758 nan 8.270 nan 0.000 0.475 353 K N -0.742 119.659 120.400 0.002 0.000 2.508 353 K HA 0.312 4.623 4.320 -0.015 0.000 0.260 353 K C -0.503 176.143 176.600 0.076 0.000 0.949 353 K CA -0.840 55.484 56.287 0.063 0.000 0.834 353 K CB 1.212 33.748 32.500 0.059 0.000 1.365 353 K HN -0.253 nan 8.250 nan 0.000 0.437 354 N N 0.167 118.948 118.700 0.133 0.000 2.727 354 N HA -0.138 4.593 4.740 -0.015 0.000 0.249 354 N C -1.243 174.377 175.510 0.183 0.000 1.048 354 N CA 1.462 54.630 53.050 0.196 0.000 0.714 354 N CB -1.321 37.261 38.487 0.159 0.000 0.959 354 N HN 0.776 nan 8.380 nan 0.000 0.544 355 T N 0.773 115.426 114.554 0.165 0.000 2.841 355 T HA 0.641 4.982 4.350 -0.015 0.000 0.283 355 T C 0.721 175.487 174.700 0.110 0.000 1.000 355 T CA -0.505 61.610 62.100 0.025 0.000 0.977 355 T CB 1.874 70.607 68.868 -0.226 0.000 0.979 355 T HN 0.069 nan 8.240 nan 0.000 0.446 356 I N 3.318 123.927 120.570 0.065 0.000 2.321 356 I HA 0.424 4.585 4.170 -0.015 0.000 0.291 356 I C -0.723 175.406 176.117 0.020 0.000 0.998 356 I CA -0.619 60.798 61.300 0.194 0.000 1.227 356 I CB 0.704 38.816 38.000 0.187 0.000 1.368 356 I HN 0.488 nan 8.210 nan 0.000 0.466 357 F N 3.366 123.498 119.950 0.304 0.000 2.425 357 F HA 0.512 5.029 4.527 -0.016 0.000 0.331 357 F C 0.483 176.432 175.800 0.249 0.000 1.085 357 F CA -0.443 57.713 58.000 0.260 0.000 1.028 357 F CB 1.911 41.082 39.000 0.286 0.000 1.177 357 F HN 0.258 nan 8.300 nan 0.000 0.487 358 T N 2.593 117.352 114.554 0.342 0.000 2.881 358 T HA 0.250 4.591 4.350 -0.015 0.000 0.291 358 T C -0.458 174.343 174.700 0.168 0.000 0.990 358 T CA -0.883 61.356 62.100 0.231 0.000 0.976 358 T CB 0.925 69.884 68.868 0.152 0.000 0.970 358 T HN 0.605 nan 8.240 nan 0.000 0.438 359 N N 0.244 119.048 118.700 0.173 0.000 2.741 359 N HA -0.140 4.591 4.740 -0.015 0.000 0.250 359 N C 0.184 175.785 175.510 0.152 0.000 1.115 359 N CA 1.099 54.250 53.050 0.169 0.000 0.724 359 N CB -1.875 36.560 38.487 -0.087 0.000 1.090 359 N HN 0.703 nan 8.380 nan 0.000 0.558 360 V N -3.248 116.807 119.914 0.236 0.000 3.262 360 V HA 0.912 5.023 4.120 -0.015 0.000 0.313 360 V C 0.946 177.183 176.094 0.237 0.000 1.070 360 V CA -0.533 61.922 62.300 0.259 0.000 1.049 360 V CB 1.567 33.627 31.823 0.396 0.000 1.157 360 V HN 0.285 nan 8.190 nan 0.000 0.454 361 A N 0.683 123.611 122.820 0.180 0.000 2.286 361 A HA 0.631 4.942 4.320 -0.015 0.000 0.286 361 A C -0.024 177.606 177.584 0.077 0.000 1.097 361 A CA -0.509 51.592 52.037 0.107 0.000 0.821 361 A CB 0.614 19.622 19.000 0.012 0.000 1.076 361 A HN 1.023 nan 8.150 nan 0.000 0.490 362 E N 0.533 120.763 120.200 0.050 0.000 2.187 362 E HA 0.452 4.793 4.350 -0.015 0.000 0.268 362 E C -0.173 176.416 176.600 -0.018 0.000 0.896 362 E CA -0.529 55.880 56.400 0.015 0.000 0.766 362 E CB 1.184 30.900 29.700 0.026 0.000 1.142 362 E HN 0.790 nan 8.360 nan 0.000 0.408 363 T N 0.706 115.226 114.554 -0.055 0.000 2.849 363 T HA 0.092 4.433 4.350 -0.015 0.000 0.284 363 T C 1.371 176.022 174.700 -0.081 0.000 1.004 363 T CA -0.039 62.006 62.100 -0.092 0.000 1.021 363 T CB 1.436 70.226 68.868 -0.130 0.000 1.013 363 T HN 0.452 nan 8.240 nan 0.000 0.527 364 S N 0.410 116.062 115.700 -0.079 0.000 2.419 364 S HA -0.143 4.318 4.470 -0.015 0.000 0.233 364 S C 1.220 175.772 174.600 -0.079 0.000 1.016 364 S CA 0.957 59.118 58.200 -0.065 0.000 0.974 364 S CB -0.702 62.464 63.200 -0.056 0.000 0.786 364 S HN 0.913 nan 8.310 nan 0.000 0.492 365 D N 0.538 120.877 120.400 -0.102 0.000 2.328 365 D HA 0.282 4.913 4.640 -0.015 0.000 0.226 365 D C 1.254 177.453 176.300 -0.170 0.000 1.066 365 D CA 0.453 54.380 54.000 -0.122 0.000 0.861 365 D CB -0.682 40.045 40.800 -0.122 0.000 0.912 365 D HN 0.601 nan 8.370 nan 0.000 0.521 366 G N -0.974 107.730 108.800 -0.161 0.000 2.132 366 G HA2 -0.093 3.858 3.960 -0.015 0.000 0.228 366 G HA3 -0.093 3.858 3.960 -0.015 0.000 0.228 366 G C 0.510 175.237 174.900 -0.288 0.000 1.000 366 G CA -0.141 44.846 45.100 -0.188 0.000 0.693 366 G HN 0.785 nan 8.290 nan 0.000 0.515 367 G N -1.413 107.226 108.800 -0.268 0.000 2.613 367 G HA2 0.885 4.836 3.960 -0.015 0.000 0.303 367 G HA3 0.885 4.836 3.960 -0.015 0.000 0.303 367 G C 0.175 175.044 174.900 -0.051 0.000 1.312 367 G CA 0.112 45.066 45.100 -0.242 0.000 1.036 367 G HN 1.528 nan 8.290 nan 0.000 0.513 368 V N -2.801 117.113 119.914 0.000 0.000 2.667 368 V HA 0.819 4.930 4.120 -0.015 0.000 0.308 368 V C -1.153 174.784 176.094 -0.261 0.000 1.048 368 V CA -1.156 61.030 62.300 -0.190 0.000 0.928 368 V CB 1.445 32.964 31.823 -0.507 0.000 1.004 368 V HN 0.670 nan 8.190 nan 0.000 0.444 369 Y N 3.224 123.294 120.300 -0.384 0.000 2.562 369 Y HA 0.836 5.377 4.550 -0.015 0.000 0.345 369 Y C -1.220 174.540 175.900 -0.234 0.000 1.045 369 Y CA -0.921 56.886 58.100 -0.488 0.000 1.028 369 Y CB 2.311 40.607 38.460 -0.272 0.000 1.297 369 Y HN 1.081 nan 8.280 nan 0.000 0.463 370 W N 1.050 122.128 121.300 -0.371 0.000 3.059 370 W HA 0.616 5.266 4.660 -0.016 0.000 0.329 370 W C -1.569 174.752 176.519 -0.331 0.000 1.246 370 W CA -1.119 56.065 57.345 -0.269 0.000 1.190 370 W CB 0.225 29.586 29.460 -0.165 0.000 1.423 370 W HN 0.340 nan 8.180 nan 0.000 0.571 371 E N 0.989 121.262 120.200 0.121 0.000 2.465 371 E HA 0.404 4.745 4.350 -0.015 0.000 0.260 371 E C 1.105 177.802 176.600 0.162 0.000 0.980 371 E CA 2.178 58.635 56.400 0.095 0.000 0.927 371 E CB 0.330 30.077 29.700 0.078 0.000 0.934 371 E HN 1.161 nan 8.360 nan 0.000 0.459 372 G N 3.094 111.950 108.800 0.094 0.000 2.136 372 G HA2 -0.325 3.626 3.960 -0.015 0.000 0.242 372 G HA3 -0.325 3.626 3.960 -0.015 0.000 0.242 372 G C 0.806 175.772 174.900 0.110 0.000 0.989 372 G CA 0.306 45.470 45.100 0.106 0.000 0.682 372 G HN 0.628 nan 8.290 nan 0.000 0.522 373 I N 0.064 120.613 120.570 -0.035 0.000 2.676 373 I HA 0.066 4.227 4.170 -0.015 0.000 0.259 373 I C 0.854 176.887 176.117 -0.139 0.000 1.194 373 I CA 1.177 62.361 61.300 -0.192 0.000 1.473 373 I CB -0.054 37.393 38.000 -0.921 0.000 1.096 373 I HN 0.212 nan 8.210 nan 0.000 0.443 374 D N 2.574 122.920 120.400 -0.090 0.000 2.697 374 D HA -0.201 4.430 4.640 -0.015 0.000 0.235 374 D C -0.313 175.965 176.300 -0.037 0.000 1.167 374 D CA 0.766 54.746 54.000 -0.033 0.000 0.656 374 D CB -0.696 40.091 40.800 -0.022 0.000 1.025 374 D HN 0.423 nan 8.370 nan 0.000 0.419 375 E N 0.445 120.631 120.200 -0.023 0.000 2.528 375 E HA 0.186 4.527 4.350 -0.015 0.000 0.277 375 E C -2.380 174.291 176.600 0.119 0.000 0.980 375 E CA -1.469 54.940 56.400 0.014 0.000 0.796 375 E CB 1.654 31.329 29.700 -0.042 0.000 1.427 375 E HN 0.053 nan 8.360 nan 0.000 0.394 376 P HA 0.119 nan 4.420 nan 0.000 0.268 376 P C -0.048 177.282 177.300 0.050 0.000 1.205 376 P CA -0.066 63.078 63.100 0.073 0.000 0.771 376 P CB 0.983 32.704 31.700 0.034 0.000 0.858 377 L N 1.578 122.806 121.223 0.009 0.000 2.357 377 L HA 0.469 4.800 4.340 -0.015 0.000 0.273 377 L C 1.014 177.859 176.870 -0.041 0.000 1.080 377 L CA -1.075 53.737 54.840 -0.047 0.000 0.803 377 L CB 0.960 42.931 42.059 -0.146 0.000 1.174 377 L HN 0.431 nan 8.230 nan 0.000 0.443 378 A N 4.106 126.900 122.820 -0.044 0.000 2.498 378 A HA 0.306 4.617 4.320 -0.015 0.000 0.239 378 A C -2.146 175.411 177.584 -0.044 0.000 1.068 378 A CA -0.905 51.109 52.037 -0.038 0.000 0.766 378 A CB -0.674 18.303 19.000 -0.039 0.000 1.003 378 A HN 0.464 nan 8.150 nan 0.000 0.497 379 P HA 0.234 nan 4.420 nan 0.000 0.263 379 P C 0.886 178.162 177.300 -0.040 0.000 1.195 379 P CA 1.374 64.452 63.100 -0.037 0.000 0.762 379 P CB 0.759 32.442 31.700 -0.029 0.000 0.799 380 G N 2.035 110.809 108.800 -0.044 0.000 2.339 380 G HA2 -0.199 3.752 3.960 -0.015 0.000 0.209 380 G HA3 -0.199 3.752 3.960 -0.015 0.000 0.209 380 G C -0.108 174.760 174.900 -0.053 0.000 1.015 380 G CA -0.212 44.861 45.100 -0.044 0.000 0.635 380 G HN 0.515 nan 8.290 nan 0.000 0.499 381 V N 3.554 123.429 119.914 -0.065 0.000 2.479 381 V HA 0.507 4.618 4.120 -0.015 0.000 0.281 381 V C 1.138 177.177 176.094 -0.092 0.000 1.031 381 V CA 0.784 63.034 62.300 -0.082 0.000 1.038 381 V CB 0.624 32.388 31.823 -0.100 0.000 0.981 381 V HN 0.839 nan 8.190 nan 0.000 0.478 382 T N 3.283 117.790 114.554 -0.077 0.000 2.937 382 T HA 0.837 5.178 4.350 -0.015 0.000 0.283 382 T C -0.578 174.086 174.700 -0.060 0.000 1.012 382 T CA -0.818 61.246 62.100 -0.060 0.000 0.997 382 T CB 1.794 70.643 68.868 -0.032 0.000 1.136 382 T HN 0.287 nan 8.240 nan 0.000 0.551 383 I N 0.671 121.243 120.570 0.002 0.000 2.498 383 I HA 0.444 4.605 4.170 -0.015 0.000 0.290 383 I C 0.046 176.227 176.117 0.106 0.000 1.032 383 I CA -0.772 60.554 61.300 0.044 0.000 1.073 383 I CB 2.405 40.488 38.000 0.139 0.000 1.251 383 I HN 0.744 nan 8.210 nan 0.000 0.426 384 T N 4.066 118.661 114.554 0.069 0.000 2.794 384 T HA 0.438 4.779 4.350 -0.015 0.000 0.280 384 T C 0.218 174.960 174.700 0.070 0.000 0.987 384 T CA -0.509 61.639 62.100 0.080 0.000 0.993 384 T CB 0.794 69.689 68.868 0.045 0.000 0.939 384 T HN 0.748 nan 8.240 nan 0.000 0.449 385 S N 5.325 121.069 115.700 0.074 0.000 2.617 385 S HA 0.148 4.609 4.470 -0.015 0.000 0.259 385 S C 1.553 176.182 174.600 0.048 0.000 1.301 385 S CA -0.588 57.614 58.200 0.003 0.000 0.984 385 S CB 0.195 63.382 63.200 -0.022 0.000 0.954 385 S HN 0.974 nan 8.310 nan 0.000 0.572 386 W N 0.381 121.655 121.300 -0.044 0.000 2.721 386 W HA 0.158 4.809 4.660 -0.015 0.000 0.245 386 W C 0.337 176.856 176.519 0.001 0.000 1.276 386 W CA 0.215 57.557 57.345 -0.005 0.000 1.342 386 W CB -0.789 28.676 29.460 0.009 0.000 1.135 386 W HN 0.618 nan 8.180 nan 0.000 0.654 387 K N 1.158 121.166 120.400 -0.654 0.000 2.410 387 K HA -0.056 4.255 4.320 -0.015 0.000 0.200 387 K C 0.300 176.738 176.600 -0.270 0.000 1.023 387 K CA 0.068 55.963 56.287 -0.654 0.000 1.149 387 K CB -0.438 31.645 32.500 -0.695 0.000 0.859 387 K HN -0.074 nan 8.250 nan 0.000 0.514 388 N N 2.136 120.753 118.700 -0.140 0.000 2.740 388 N HA -0.182 4.549 4.740 -0.015 0.000 0.248 388 N C -1.526 173.962 175.510 -0.037 0.000 1.062 388 N CA 0.972 53.990 53.050 -0.053 0.000 0.704 388 N CB -0.909 37.555 38.487 -0.038 0.000 0.968 388 N HN 0.231 nan 8.380 nan 0.000 0.547 389 K N 0.043 120.429 120.400 -0.023 0.000 2.464 389 K HA 0.267 4.578 4.320 -0.015 0.000 0.253 389 K C -0.660 175.985 176.600 0.075 0.000 0.933 389 K CA -0.951 55.343 56.287 0.012 0.000 0.801 389 K CB 1.163 33.660 32.500 -0.005 0.000 1.271 389 K HN 0.050 nan 8.250 nan 0.000 0.430 390 E N 1.245 121.487 120.200 0.069 0.000 2.529 390 E HA -0.115 4.226 4.350 -0.015 0.000 0.259 390 E C -0.965 175.739 176.600 0.174 0.000 0.966 390 E CA 0.696 57.153 56.400 0.095 0.000 0.937 390 E CB 0.418 30.143 29.700 0.042 0.000 0.923 390 E HN 0.386 nan 8.360 nan 0.000 0.468 391 W N 3.572 124.865 121.300 -0.010 0.000 2.781 391 W HA 0.334 4.985 4.660 -0.015 0.000 0.345 391 W C -0.454 176.061 176.519 -0.007 0.000 1.085 391 W CA -0.783 56.565 57.345 0.006 0.000 1.198 391 W CB 1.039 30.521 29.460 0.037 0.000 1.423 391 W HN 0.353 nan 8.180 nan 0.000 0.532 392 R N 4.652 124.657 120.500 -0.824 0.000 2.575 392 R HA 0.400 4.731 4.340 -0.015 0.000 0.293 392 R C -2.289 173.221 176.300 -1.317 0.000 0.983 392 R CA -1.852 53.801 56.100 -0.744 0.000 0.887 392 R CB 2.013 32.056 30.300 -0.428 0.000 1.184 392 R HN 0.227 nan 8.270 nan 0.000 0.445 393 P HA -0.138 nan 4.420 nan 0.000 0.249 393 P C -0.340 176.772 177.300 -0.312 0.000 1.227 393 P CA 0.853 63.653 63.100 -0.500 0.000 0.753 393 P CB 0.200 31.864 31.700 -0.061 0.000 0.966 394 Q N -0.455 119.095 119.800 -0.415 0.000 2.507 394 Q HA 0.144 4.475 4.340 -0.015 0.000 0.317 394 Q C -0.876 174.994 176.000 -0.218 0.000 0.798 394 Q CA -0.248 55.431 55.803 -0.207 0.000 1.063 394 Q CB 0.327 29.002 28.738 -0.105 0.000 1.410 394 Q HN -0.017 nan 8.270 nan 0.000 0.386 395 D N -0.618 119.582 120.400 -0.333 0.000 2.340 395 D HA 0.044 4.675 4.640 -0.015 0.000 0.251 395 D C 1.099 177.404 176.300 0.008 0.000 1.080 395 D CA -0.071 53.816 54.000 -0.188 0.000 0.971 395 D CB 1.464 42.085 40.800 -0.298 0.000 1.137 395 D HN 0.079 nan 8.370 nan 0.000 0.475 396 E N 0.519 120.745 120.200 0.043 0.000 2.051 396 E HA -0.116 4.225 4.350 -0.015 0.000 0.192 396 E C -0.114 176.581 176.600 0.159 0.000 0.991 396 E CA 1.351 57.801 56.400 0.084 0.000 0.799 396 E CB 0.032 29.768 29.700 0.060 0.000 0.748 396 E HN 0.387 nan 8.360 nan 0.000 0.449 397 E N 1.609 121.938 120.200 0.216 0.000 2.301 397 E HA 0.213 4.554 4.350 -0.015 0.000 0.275 397 E C -2.148 174.728 176.600 0.461 0.000 1.030 397 E CA -2.337 54.231 56.400 0.280 0.000 0.852 397 E CB 0.726 30.574 29.700 0.247 0.000 1.060 397 E HN 0.236 nan 8.360 nan 0.000 0.401 398 P HA 0.015 nan 4.420 nan 0.000 0.272 398 P C 1.005 178.308 177.300 0.004 0.000 1.223 398 P CA -0.158 63.079 63.100 0.229 0.000 0.784 398 P CB 0.671 32.421 31.700 0.083 0.000 0.923 399 C N 0.426 119.352 119.300 -0.623 0.000 2.464 399 C HA 0.435 4.886 4.460 -0.015 0.000 0.278 399 C C 1.132 176.044 174.990 -0.130 0.000 1.375 399 C CA 0.430 58.859 59.018 -0.982 0.000 1.761 399 C CB -1.358 25.289 27.740 -1.822 0.000 1.944 399 C HN 0.625 nan 8.230 nan 0.000 0.509 400 A N -0.016 122.755 122.820 -0.081 0.000 2.356 400 A HA 0.570 4.881 4.320 -0.015 0.000 0.323 400 A C -0.407 176.932 177.584 -0.409 0.000 1.119 400 A CA -0.381 51.605 52.037 -0.086 0.000 0.790 400 A CB 0.098 19.111 19.000 0.021 0.000 1.273 400 A HN 0.593 nan 8.150 nan 0.000 0.452 401 H N 1.716 120.135 119.070 -1.085 0.000 2.897 401 H HA 0.083 4.630 4.556 -0.015 0.000 0.347 401 H C -1.739 173.285 175.328 -0.507 0.000 1.068 401 H CA -0.745 54.660 56.048 -1.072 0.000 1.426 401 H CB 1.230 30.044 29.762 -1.581 0.000 1.410 401 H HN 0.266 nan 8.280 nan 0.000 0.597 402 P HA -0.116 nan 4.420 nan 0.000 0.221 402 P C 0.692 177.841 177.300 -0.251 0.000 1.145 402 P CA 1.339 64.192 63.100 -0.412 0.000 0.795 402 P CB 0.251 31.703 31.700 -0.414 0.000 0.775 403 N N -0.973 117.669 118.700 -0.097 0.000 2.251 403 N HA 0.012 4.743 4.740 -0.015 0.000 0.217 403 N C -0.281 175.206 175.510 -0.038 0.000 1.124 403 N CA -0.198 52.843 53.050 -0.014 0.000 0.843 403 N CB -0.219 38.287 38.487 0.032 0.000 1.024 403 N HN -0.019 nan 8.380 nan 0.000 0.501 404 S N -0.296 115.337 115.700 -0.112 0.000 2.576 404 S HA 0.336 4.797 4.470 -0.015 0.000 0.272 404 S C 0.081 174.544 174.600 -0.228 0.000 1.352 404 S CA -0.362 57.765 58.200 -0.122 0.000 1.021 404 S CB 1.128 64.250 63.200 -0.129 0.000 0.887 404 S HN 0.109 nan 8.310 nan 0.000 0.542 405 R N 0.532 120.903 120.500 -0.214 0.000 2.740 405 R HA 0.489 4.821 4.340 -0.015 0.000 0.273 405 R C -1.185 174.939 176.300 -0.293 0.000 0.998 405 R CA -0.679 55.121 56.100 -0.500 0.000 0.900 405 R CB 1.418 31.208 30.300 -0.849 0.000 1.223 405 R HN 0.793 nan 8.270 nan 0.000 0.466 406 F N -1.141 118.594 119.950 -0.360 0.000 2.458 406 F HA 0.694 5.212 4.527 -0.014 0.000 0.330 406 F C -0.165 175.446 175.800 -0.316 0.000 1.082 406 F CA -1.516 56.228 58.000 -0.427 0.000 0.995 406 F CB 1.241 39.964 39.000 -0.463 0.000 1.170 406 F HN 0.331 nan 8.300 nan 0.000 0.478 407 C N 3.256 122.565 119.300 0.015 0.000 2.407 407 C HA 0.763 5.214 4.460 -0.015 0.000 0.328 407 C C -0.647 174.391 174.990 0.080 0.000 1.137 407 C CA 0.096 59.205 59.018 0.151 0.000 1.390 407 C CB -0.184 27.684 27.740 0.214 0.000 1.989 407 C HN 1.108 nan 8.230 nan 0.000 0.432 408 T N 6.679 121.308 114.554 0.124 0.000 2.912 408 T HA 0.600 4.941 4.350 -0.015 0.000 0.299 408 T C -3.007 171.663 174.700 -0.050 0.000 1.052 408 T CA -1.047 61.077 62.100 0.039 0.000 0.996 408 T CB 1.836 70.729 68.868 0.041 0.000 1.070 408 T HN 0.462 nan 8.240 nan 0.000 0.465 409 P HA 0.206 nan 4.420 nan 0.000 0.263 409 P C 0.215 177.328 177.300 -0.312 0.000 1.195 409 P CA -0.025 62.969 63.100 -0.175 0.000 0.762 409 P CB 0.486 32.126 31.700 -0.100 0.000 0.799 410 A N 3.808 126.264 122.820 -0.607 0.000 2.019 410 A HA -0.179 4.132 4.320 -0.015 0.000 0.219 410 A C 2.101 179.244 177.584 -0.734 0.000 1.164 410 A CA 2.029 53.458 52.037 -1.014 0.000 0.644 410 A CB -1.470 16.661 19.000 -1.448 0.000 0.805 410 A HN 0.571 nan 8.150 nan 0.000 0.449 411 S N -0.606 114.805 115.700 -0.483 0.000 2.469 411 S HA -0.206 4.255 4.470 -0.015 0.000 0.238 411 S C 1.589 176.109 174.600 -0.135 0.000 0.998 411 S CA 1.408 59.477 58.200 -0.218 0.000 0.957 411 S CB -0.409 62.824 63.200 0.056 0.000 0.764 411 S HN 0.721 nan 8.310 nan 0.000 0.514 412 Q N -0.268 119.456 119.800 -0.127 0.000 2.408 412 Q HA 0.217 4.548 4.340 -0.015 0.000 0.205 412 Q C 0.641 176.616 176.000 -0.042 0.000 0.919 412 Q CA -0.108 55.660 55.803 -0.058 0.000 0.932 412 Q CB 0.162 28.876 28.738 -0.041 0.000 1.058 412 Q HN 0.664 nan 8.270 nan 0.000 0.517 413 C N 3.319 122.598 119.300 -0.035 0.000 2.638 413 C HA 0.072 4.523 4.460 -0.015 0.000 0.410 413 C C -0.822 174.146 174.990 -0.037 0.000 1.404 413 C CA -1.511 57.505 59.018 -0.003 0.000 1.651 413 C CB 0.444 28.233 27.740 0.080 0.000 2.495 413 C HN 0.355 nan 8.230 nan 0.000 0.606 414 P HA -0.063 nan 4.420 nan 0.000 0.223 414 P C 0.626 177.917 177.300 -0.016 0.000 1.151 414 P CA 1.487 64.572 63.100 -0.024 0.000 0.787 414 P CB -0.179 31.504 31.700 -0.028 0.000 0.788 415 I N -4.369 116.189 120.570 -0.020 0.000 3.816 415 I HA 0.341 4.502 4.170 -0.015 0.000 0.334 415 I C 0.375 176.494 176.117 0.004 0.000 1.551 415 I CA -1.083 60.215 61.300 -0.004 0.000 1.153 415 I CB -0.328 37.669 38.000 -0.005 0.000 1.197 415 I HN -0.332 nan 8.210 nan 0.000 0.439 416 I N 2.730 123.284 120.570 -0.026 0.000 2.752 416 I HA -0.035 4.126 4.170 -0.015 0.000 0.289 416 I C 0.749 176.892 176.117 0.043 0.000 1.197 416 I CA 0.569 61.826 61.300 -0.070 0.000 1.432 416 I CB 0.168 37.981 38.000 -0.311 0.000 1.359 416 I HN 0.319 nan 8.210 nan 0.000 0.571 417 D N 9.756 130.236 120.400 0.133 0.000 2.424 417 D HA 0.053 4.684 4.640 -0.015 0.000 0.244 417 D C -1.628 174.861 176.300 0.313 0.000 1.134 417 D CA -1.126 53.015 54.000 0.234 0.000 0.881 417 D CB 1.527 42.521 40.800 0.323 0.000 1.191 417 D HN 0.370 nan 8.370 nan 0.000 0.445 418 P HA -0.090 nan 4.420 nan 0.000 0.221 418 P C 0.391 177.809 177.300 0.197 0.000 1.145 418 P CA 0.739 63.968 63.100 0.214 0.000 0.795 418 P CB 0.192 31.979 31.700 0.143 0.000 0.775 419 A N -0.455 122.493 122.820 0.212 0.000 2.460 419 A HA 0.095 4.406 4.320 -0.015 0.000 0.258 419 A C 1.664 179.296 177.584 0.080 0.000 1.300 419 A CA -0.689 51.409 52.037 0.102 0.000 0.913 419 A CB -1.424 17.628 19.000 0.085 0.000 1.031 419 A HN 0.326 nan 8.150 nan 0.000 0.512 420 W N 0.557 121.870 121.300 0.022 0.000 2.421 420 W HA -0.037 4.613 4.660 -0.016 0.000 0.270 420 W C 0.003 176.496 176.519 -0.043 0.000 1.233 420 W CA 1.312 58.658 57.345 0.001 0.000 1.226 420 W CB -0.264 29.214 29.460 0.030 0.000 1.121 420 W HN 0.501 nan 8.180 nan 0.000 0.579 421 E N 0.926 120.691 120.200 -0.725 0.000 2.603 421 E HA 0.081 4.422 4.350 -0.015 0.000 0.211 421 E C 0.016 176.380 176.600 -0.392 0.000 0.995 421 E CA -0.126 55.808 56.400 -0.777 0.000 0.990 421 E CB 0.561 29.646 29.700 -1.025 0.000 1.036 421 E HN -0.086 nan 8.360 nan 0.000 0.475 422 S N 3.628 119.176 115.700 -0.253 0.000 2.498 422 S HA 0.027 4.488 4.470 -0.015 0.000 0.281 422 S C -1.328 173.172 174.600 -0.166 0.000 1.265 422 S CA -0.908 57.189 58.200 -0.171 0.000 1.071 422 S CB 0.676 63.804 63.200 -0.119 0.000 0.894 422 S HN 0.190 nan 8.310 nan 0.000 0.491 423 P HA -0.159 nan 4.420 nan 0.000 0.220 423 P C 1.221 178.454 177.300 -0.113 0.000 1.148 423 P CA 0.922 63.943 63.100 -0.132 0.000 0.803 423 P CB 0.165 31.799 31.700 -0.110 0.000 0.782 424 E N 0.551 120.690 120.200 -0.102 0.000 2.435 424 E HA 0.083 4.425 4.350 -0.015 0.000 0.195 424 E C 0.994 177.530 176.600 -0.106 0.000 1.029 424 E CA 0.880 57.224 56.400 -0.092 0.000 0.865 424 E CB -0.712 28.944 29.700 -0.073 0.000 0.833 424 E HN 0.174 nan 8.360 nan 0.000 0.510 425 G N 0.589 109.313 108.800 -0.127 0.000 2.795 425 G HA2 -0.193 3.758 3.960 -0.015 0.000 0.664 425 G HA3 -0.193 3.758 3.960 -0.015 0.000 0.664 425 G C -0.195 174.585 174.900 -0.200 0.000 1.381 425 G CA -0.181 44.830 45.100 -0.149 0.000 0.853 425 G HN 0.735 nan 8.290 nan 0.000 0.545 426 V N -2.085 117.657 119.914 -0.287 0.000 2.547 426 V HA 0.850 4.961 4.120 -0.015 0.000 0.299 426 V C -2.118 173.789 176.094 -0.312 0.000 1.040 426 V CA -2.025 59.964 62.300 -0.519 0.000 0.913 426 V CB 2.039 33.142 31.823 -1.200 0.000 0.992 426 V HN 0.858 nan 8.190 nan 0.000 0.449 427 P HA 0.366 nan 4.420 nan 0.000 0.286 427 P C -0.579 176.758 177.300 0.063 0.000 1.321 427 P CA -0.185 62.898 63.100 -0.029 0.000 0.790 427 P CB 0.665 32.383 31.700 0.030 0.000 0.897 428 I N 4.059 124.647 120.570 0.030 0.000 2.416 428 I HA 0.109 4.270 4.170 -0.015 0.000 0.288 428 I C 1.399 177.574 176.117 0.095 0.000 1.051 428 I CA 0.218 61.571 61.300 0.089 0.000 1.375 428 I CB 0.061 38.095 38.000 0.057 0.000 1.407 428 I HN 0.432 nan 8.210 nan 0.000 0.516 429 E N 3.708 123.980 120.200 0.120 0.000 2.490 429 E HA 0.268 4.609 4.350 -0.015 0.000 0.209 429 E C 0.708 177.393 176.600 0.142 0.000 0.971 429 E CA -0.114 56.346 56.400 0.100 0.000 0.988 429 E CB 1.171 30.895 29.700 0.041 0.000 1.029 429 E HN 0.793 nan 8.360 nan 0.000 0.496 430 G N 1.071 109.976 108.800 0.176 0.000 2.746 430 G HA2 0.581 4.532 3.960 -0.015 0.000 0.297 430 G HA3 0.581 4.532 3.960 -0.015 0.000 0.297 430 G C -1.260 173.755 174.900 0.192 0.000 1.426 430 G CA -0.624 44.624 45.100 0.246 0.000 0.989 430 G HN -0.039 nan 8.290 nan 0.000 0.520 431 I N 1.662 122.323 120.570 0.152 0.000 2.436 431 I HA 0.428 4.589 4.170 -0.015 0.000 0.289 431 I C -0.573 175.437 176.117 -0.178 0.000 1.010 431 I CA -0.730 60.555 61.300 -0.024 0.000 1.098 431 I CB 2.099 40.100 38.000 0.002 0.000 1.266 431 I HN 0.215 nan 8.210 nan 0.000 0.434 432 I N 5.965 126.368 120.570 -0.278 0.000 2.378 432 I HA 0.402 4.564 4.170 -0.015 0.000 0.291 432 I C -0.776 175.036 176.117 -0.510 0.000 0.992 432 I CA -0.379 60.783 61.300 -0.230 0.000 1.154 432 I CB 1.108 39.079 38.000 -0.048 0.000 1.315 432 I HN 0.275 nan 8.210 nan 0.000 0.448 433 F N 3.272 123.171 119.950 -0.084 0.000 2.470 433 F HA 0.887 5.406 4.527 -0.014 0.000 0.329 433 F C 0.749 176.381 175.800 -0.280 0.000 1.072 433 F CA -0.763 57.154 58.000 -0.139 0.000 0.989 433 F CB 2.077 41.007 39.000 -0.116 0.000 1.193 433 F HN 0.476 nan 8.300 nan 0.000 0.481 434 G N -0.542 108.297 108.800 0.065 0.000 2.466 434 G HA2 0.583 4.534 3.960 -0.015 0.000 0.291 434 G HA3 0.583 4.534 3.960 -0.015 0.000 0.291 434 G C -1.360 173.489 174.900 -0.085 0.000 1.460 434 G CA -0.128 44.770 45.100 -0.337 0.000 0.791 434 G HN 1.027 nan 8.290 nan 0.000 0.505 435 G N -0.996 107.683 108.800 -0.202 0.000 2.554 435 G HA2 0.596 4.547 3.960 -0.015 0.000 0.306 435 G HA3 0.596 4.547 3.960 -0.015 0.000 0.306 435 G C -1.433 173.436 174.900 -0.052 0.000 1.320 435 G CA -0.987 44.061 45.100 -0.087 0.000 0.800 435 G HN 0.586 nan 8.290 nan 0.000 0.481 436 R N 0.996 121.438 120.500 -0.097 0.000 2.205 436 R HA 0.452 4.783 4.340 -0.015 0.000 0.342 436 R C -0.614 175.688 176.300 0.003 0.000 1.058 436 R CA -0.556 55.489 56.100 -0.091 0.000 0.904 436 R CB 0.854 30.928 30.300 -0.376 0.000 1.089 436 R HN 0.113 nan 8.270 nan 0.000 0.471 437 R N 3.982 124.536 120.500 0.089 0.000 2.358 437 R HA 0.193 4.524 4.340 -0.015 0.000 0.309 437 R C -1.955 174.392 176.300 0.078 0.000 1.026 437 R CA -2.328 53.809 56.100 0.061 0.000 0.909 437 R CB 1.451 31.787 30.300 0.059 0.000 1.153 437 R HN 0.404 nan 8.270 nan 0.000 0.515 438 P HA -0.092 nan 4.420 nan 0.000 0.219 438 P C -0.049 177.244 177.300 -0.011 0.000 1.146 438 P CA 0.993 64.127 63.100 0.056 0.000 0.808 438 P CB 0.570 32.283 31.700 0.023 0.000 0.779 439 A N -2.194 120.589 122.820 -0.062 0.000 2.515 439 A HA 0.645 4.956 4.320 -0.015 0.000 0.296 439 A C 1.046 178.264 177.584 -0.609 0.000 1.094 439 A CA -0.028 51.880 52.037 -0.215 0.000 0.718 439 A CB 1.035 19.964 19.000 -0.120 0.000 1.307 439 A HN 0.168 nan 8.150 nan 0.000 0.408 440 G N -0.950 107.300 108.800 -0.917 0.000 2.377 440 G HA2 -0.190 3.761 3.960 -0.015 0.000 0.250 440 G HA3 -0.190 3.761 3.960 -0.015 0.000 0.250 440 G C 0.358 174.816 174.900 -0.736 0.000 1.039 440 G CA 0.586 44.648 45.100 -1.730 0.000 0.625 440 G HN 1.657 nan 8.290 nan 0.000 0.526 441 V N 3.398 123.097 119.914 -0.358 0.000 2.383 441 V HA 0.467 4.578 4.120 -0.015 0.000 0.275 441 V C -1.583 174.536 176.094 0.042 0.000 1.036 441 V CA -1.510 60.837 62.300 0.078 0.000 0.889 441 V CB 1.541 33.468 31.823 0.174 0.000 0.985 441 V HN 0.130 nan 8.190 nan 0.000 0.459 442 P HA 0.009 nan 4.420 nan 0.000 0.268 442 P C 0.832 177.987 177.300 -0.241 0.000 1.208 442 P CA -0.224 62.818 63.100 -0.097 0.000 0.777 442 P CB 0.623 32.398 31.700 0.124 0.000 0.875 443 L N 3.937 124.728 121.223 -0.719 0.000 2.051 443 L HA -0.081 4.250 4.340 -0.015 0.000 0.214 443 L C 0.529 177.132 176.870 -0.444 0.000 1.076 443 L CA 2.119 56.525 54.840 -0.722 0.000 0.758 443 L CB -0.183 41.182 42.059 -1.156 0.000 0.890 443 L HN 0.240 nan 8.230 nan 0.000 0.433 444 V N -0.849 118.955 119.914 -0.184 0.000 2.924 444 V HA 0.450 4.561 4.120 -0.015 0.000 0.300 444 V C -1.708 174.575 176.094 0.314 0.000 1.227 444 V CA -0.571 61.749 62.300 0.033 0.000 0.954 444 V CB 1.897 33.719 31.823 -0.002 0.000 1.055 444 V HN 0.368 nan 8.190 nan 0.000 0.429 445 Y N 2.433 122.916 120.300 0.305 0.000 2.588 445 Y HA 0.813 5.354 4.550 -0.015 0.000 0.343 445 Y C -0.867 175.372 175.900 0.566 0.000 1.065 445 Y CA -0.985 57.347 58.100 0.388 0.000 1.038 445 Y CB 1.702 40.311 38.460 0.249 0.000 1.297 445 Y HN 0.714 nan 8.280 nan 0.000 0.467 446 E N 2.270 122.927 120.200 0.761 0.000 2.171 446 E HA 0.696 5.037 4.350 -0.015 0.000 0.271 446 E C -0.785 176.078 176.600 0.438 0.000 0.916 446 E CA -1.078 55.614 56.400 0.487 0.000 0.774 446 E CB 1.610 31.612 29.700 0.503 0.000 1.128 446 E HN 1.026 nan 8.360 nan 0.000 0.403 447 A N 4.407 127.361 122.820 0.224 0.000 2.483 447 A HA 0.101 4.412 4.320 -0.015 0.000 0.238 447 A C 0.911 178.742 177.584 0.411 0.000 1.070 447 A CA -0.063 52.150 52.037 0.293 0.000 0.770 447 A CB 0.258 19.283 19.000 0.042 0.000 1.008 447 A HN 0.877 nan 8.150 nan 0.000 0.497 448 L N 1.236 122.838 121.223 0.631 0.000 2.395 448 L HA 0.060 4.391 4.340 -0.015 0.000 0.218 448 L C 1.061 178.089 176.870 0.264 0.000 1.130 448 L CA 1.145 56.170 54.840 0.308 0.000 0.826 448 L CB -0.517 41.539 42.059 -0.006 0.000 0.941 448 L HN 0.927 nan 8.230 nan 0.000 0.451 449 S N -3.769 112.106 115.700 0.292 0.000 2.655 449 S HA 0.023 4.484 4.470 -0.015 0.000 0.266 449 S C -0.087 174.696 174.600 0.305 0.000 1.149 449 S CA -0.910 57.447 58.200 0.260 0.000 0.818 449 S CB 0.147 63.477 63.200 0.217 0.000 1.130 449 S HN 0.204 nan 8.310 nan 0.000 0.476 450 W N 1.226 122.613 121.300 0.144 0.000 2.355 450 W HA -0.133 4.518 4.660 -0.016 0.000 0.309 450 W C 1.707 178.355 176.519 0.214 0.000 1.206 450 W CA 2.232 59.681 57.345 0.173 0.000 1.284 450 W CB -0.357 29.180 29.460 0.129 0.000 1.145 450 W HN 0.888 nan 8.180 nan 0.000 0.502 451 Q N -1.327 118.621 119.800 0.247 0.000 2.119 451 Q HA -0.267 4.064 4.340 -0.015 0.000 0.201 451 Q C 2.342 178.439 176.000 0.163 0.000 0.972 451 Q CA 1.748 57.651 55.803 0.166 0.000 0.847 451 Q CB -0.754 28.108 28.738 0.206 0.000 0.903 451 Q HN 0.493 nan 8.270 nan 0.000 0.433 452 H N -0.300 118.824 119.070 0.090 0.000 2.357 452 H HA -0.076 4.471 4.556 -0.015 0.000 0.301 452 H C 1.983 177.408 175.328 0.160 0.000 1.082 452 H CA 1.131 57.249 56.048 0.117 0.000 1.342 452 H CB 0.108 29.921 29.762 0.086 0.000 1.389 452 H HN 0.318 nan 8.280 nan 0.000 0.511 453 G N 0.429 109.203 108.800 -0.043 0.000 2.440 453 G HA2 -0.222 3.729 3.960 -0.015 0.000 0.218 453 G HA3 -0.222 3.729 3.960 -0.015 0.000 0.218 453 G C 1.833 176.617 174.900 -0.194 0.000 1.154 453 G CA 1.035 46.053 45.100 -0.137 0.000 0.767 453 G HN 0.341 nan 8.290 nan 0.000 0.552 454 V N 0.462 120.240 119.914 -0.226 0.000 2.343 454 V HA -0.129 3.982 4.120 -0.015 0.000 0.247 454 V C 2.313 178.379 176.094 -0.047 0.000 1.051 454 V CA 1.792 64.011 62.300 -0.135 0.000 1.036 454 V CB -0.662 31.123 31.823 -0.063 0.000 0.654 454 V HN 0.419 nan 8.190 nan 0.000 0.451 455 F N 0.874 120.768 119.950 -0.094 0.000 2.126 455 F HA -0.188 4.330 4.527 -0.015 0.000 0.299 455 F C 2.214 177.937 175.800 -0.128 0.000 1.096 455 F CA 1.856 59.833 58.000 -0.038 0.000 1.255 455 F CB -0.399 38.630 39.000 0.047 0.000 0.997 455 F HN -0.036 nan 8.300 nan 0.000 0.479 456 V N 0.850 120.607 119.914 -0.262 0.000 2.287 456 V HA -0.287 3.824 4.120 -0.015 0.000 0.248 456 V C 2.797 178.474 176.094 -0.695 0.000 1.053 456 V CA 2.049 64.123 62.300 -0.376 0.000 1.027 456 V CB -1.738 29.989 31.823 -0.161 0.000 0.646 456 V HN 0.584 nan 8.190 nan 0.000 0.447 457 G N -0.487 107.577 108.800 -1.227 0.000 2.440 457 G HA2 -0.227 3.724 3.960 -0.015 0.000 0.218 457 G HA3 -0.227 3.724 3.960 -0.015 0.000 0.218 457 G C 1.758 175.996 174.900 -1.103 0.000 1.154 457 G CA 1.049 44.721 45.100 -2.380 0.000 0.767 457 G HN 0.631 nan 8.290 nan 0.000 0.552 458 A N 0.848 123.451 122.820 -0.362 0.000 1.972 458 A HA 0.337 4.648 4.320 -0.015 0.000 0.219 458 A C 2.571 180.139 177.584 -0.026 0.000 1.169 458 A CA 2.056 54.200 52.037 0.178 0.000 0.635 458 A CB -0.447 18.689 19.000 0.227 0.000 0.810 458 A HN 0.837 nan 8.150 nan 0.000 0.446 459 A N -1.183 121.419 122.820 -0.363 0.000 2.251 459 A HA 0.436 4.747 4.320 -0.015 0.000 0.209 459 A C 0.945 178.408 177.584 -0.201 0.000 1.187 459 A CA -0.293 51.566 52.037 -0.298 0.000 0.823 459 A CB -0.500 18.131 19.000 -0.614 0.000 0.846 459 A HN 0.517 nan 8.150 nan 0.000 0.486 460 M N 1.138 120.613 119.600 -0.208 0.000 2.284 460 M HA 0.099 4.570 4.480 -0.015 0.000 0.351 460 M C 0.066 176.236 176.300 -0.217 0.000 1.443 460 M CA 1.013 56.230 55.300 -0.139 0.000 1.031 460 M CB 0.190 32.727 32.600 -0.106 0.000 1.893 460 M HN 0.304 nan 8.290 nan 0.000 0.456 461 R N 1.453 121.810 120.500 -0.237 0.000 2.795 461 R HA 0.732 5.063 4.340 -0.015 0.000 0.275 461 R C -1.146 175.057 176.300 -0.161 0.000 0.981 461 R CA -0.869 55.027 56.100 -0.340 0.000 0.917 461 R CB 2.355 32.331 30.300 -0.540 0.000 1.202 461 R HN 0.600 nan 8.270 nan 0.000 0.469 462 S N 0.322 115.929 115.700 -0.154 0.000 2.543 462 S HA 0.117 4.578 4.470 -0.015 0.000 0.271 462 S C -1.306 173.229 174.600 -0.109 0.000 1.148 462 S CA -0.752 57.385 58.200 -0.105 0.000 0.914 462 S CB 1.568 64.719 63.200 -0.082 0.000 1.096 462 S HN 0.600 nan 8.310 nan 0.000 0.471 463 E N 2.629 122.770 120.200 -0.098 0.000 2.417 463 E HA 0.361 4.702 4.350 -0.015 0.000 0.261 463 E C 0.222 176.765 176.600 -0.095 0.000 1.000 463 E CA -0.144 56.204 56.400 -0.088 0.000 0.919 463 E CB 0.573 30.230 29.700 -0.072 0.000 0.955 463 E HN 0.671 nan 8.360 nan 0.000 0.455 464 A N 4.100 126.874 122.820 -0.076 0.000 2.462 464 A HA 0.215 4.526 4.320 -0.015 0.000 0.243 464 A C 0.320 177.864 177.584 -0.068 0.000 1.076 464 A CA 0.051 52.048 52.037 -0.067 0.000 0.773 464 A CB 1.167 20.136 19.000 -0.052 0.000 1.010 464 A HN 0.642 nan 8.150 nan 0.000 0.493 473 K N 1.032 121.419 120.400 -0.022 0.000 2.218 473 K HA 0.599 4.910 4.320 -0.015 0.000 0.276 473 K C -0.433 176.149 176.600 -0.030 0.000 1.022 473 K CA -0.224 56.046 56.287 -0.027 0.000 0.946 473 K CB 2.364 34.846 32.500 -0.030 0.000 1.000 473 K HN -0.013 nan 8.250 nan 0.000 0.468 474 V N 4.323 124.216 119.914 -0.035 0.000 2.513 474 V HA 0.383 4.494 4.120 -0.015 0.000 0.299 474 V C -0.128 175.933 176.094 -0.055 0.000 1.035 474 V CA -0.848 61.429 62.300 -0.039 0.000 0.889 474 V CB 1.469 33.273 31.823 -0.032 0.000 0.988 474 V HN 0.615 nan 8.190 nan 0.000 0.440 475 I N 6.074 126.604 120.570 -0.066 0.000 2.330 475 I HA 0.490 4.651 4.170 -0.015 0.000 0.289 475 I C 0.061 176.103 176.117 -0.123 0.000 1.001 475 I CA -0.151 61.090 61.300 -0.098 0.000 1.193 475 I CB 1.148 39.084 38.000 -0.106 0.000 1.345 475 I HN 0.674 nan 8.210 nan 0.000 0.461 476 M N 4.397 123.915 119.600 -0.137 0.000 2.662 476 M HA 0.560 5.031 4.480 -0.015 0.000 0.310 476 M C -0.762 175.399 176.300 -0.232 0.000 1.204 476 M CA -0.811 54.408 55.300 -0.134 0.000 0.891 476 M CB 1.969 34.531 32.600 -0.063 0.000 1.732 476 M HN 0.331 nan 8.290 nan 0.000 0.467 477 H N 1.280 120.184 119.070 -0.277 0.000 2.732 477 H HA 0.203 4.750 4.556 -0.015 0.000 0.351 477 H C -1.127 174.059 175.328 -0.237 0.000 1.090 477 H CA 0.864 56.667 56.048 -0.408 0.000 1.431 477 H CB 1.025 30.192 29.762 -0.990 0.000 1.447 477 H HN 0.638 nan 8.280 nan 0.000 0.582 478 D N 4.302 124.646 120.400 -0.092 0.000 2.586 478 D HA 0.156 4.787 4.640 -0.015 0.000 0.254 478 D C -2.750 173.536 176.300 -0.023 0.000 1.248 478 D CA -1.681 52.289 54.000 -0.049 0.000 0.843 478 D CB 0.885 41.665 40.800 -0.033 0.000 1.332 478 D HN 0.236 nan 8.370 nan 0.000 0.523 479 P HA 0.106 nan 4.420 nan 0.000 0.267 479 P C 0.202 177.655 177.300 0.255 0.000 1.209 479 P CA -0.101 63.043 63.100 0.074 0.000 0.763 479 P CB 0.142 31.829 31.700 -0.021 0.000 0.816 480 F N 1.547 121.447 119.950 -0.083 0.000 3.006 480 F HA -0.291 4.227 4.527 -0.015 0.000 0.289 480 F C 1.453 177.355 175.800 0.171 0.000 0.772 480 F CA 1.055 59.084 58.000 0.049 0.000 1.162 480 F CB -2.632 36.512 39.000 0.240 0.000 1.382 480 F HN 0.583 nan 8.300 nan 0.000 0.406 481 A N -1.437 121.518 122.820 0.224 0.000 2.790 481 A HA -0.309 4.002 4.320 -0.015 0.000 0.277 481 A C 1.413 179.173 177.584 0.293 0.000 1.435 481 A CA 1.733 53.928 52.037 0.263 0.000 0.877 481 A CB -1.343 17.842 19.000 0.308 0.000 1.007 481 A HN 0.445 nan 8.150 nan 0.000 0.613 482 M N -1.663 117.925 119.600 -0.020 0.000 2.356 482 M HA 0.133 4.605 4.480 -0.015 0.000 0.262 482 M C 1.653 177.349 176.300 -1.006 0.000 1.097 482 M CA 0.421 55.451 55.300 -0.450 0.000 0.991 482 M CB -0.386 31.715 32.600 -0.832 0.000 1.450 482 M HN 0.636 nan 8.290 nan 0.000 0.495 483 R N 1.944 122.100 120.500 -0.572 0.000 2.112 483 R HA -0.150 4.181 4.340 -0.015 0.000 0.242 483 R C -0.975 175.044 176.300 -0.469 0.000 1.137 483 R CA 1.902 57.764 56.100 -0.397 0.000 0.944 483 R CB -0.977 29.218 30.300 -0.174 0.000 0.857 483 R HN 0.177 nan 8.270 nan 0.000 0.435 484 P HA 0.001 nan 4.420 nan 0.000 0.249 484 P C -0.112 176.675 177.300 -0.856 0.000 1.241 484 P CA 0.852 63.465 63.100 -0.811 0.000 0.781 484 P CB 0.080 31.166 31.700 -1.024 0.000 1.088 485 F N -2.683 117.063 119.950 -0.341 0.000 2.798 485 F HA 0.310 4.828 4.527 -0.015 0.000 0.328 485 F C 0.732 176.363 175.800 -0.281 0.000 1.098 485 F CA -1.192 56.627 58.000 -0.302 0.000 1.172 485 F CB -0.646 38.161 39.000 -0.322 0.000 1.072 485 F HN -0.319 nan 8.300 nan 0.000 0.555 486 F N 1.035 120.945 119.950 -0.067 0.000 2.602 486 F HA 0.290 4.808 4.527 -0.015 0.000 0.385 486 F C 1.717 177.466 175.800 -0.084 0.000 1.063 486 F CA -0.009 57.891 58.000 -0.166 0.000 1.233 486 F CB 0.238 39.061 39.000 -0.294 0.000 1.067 486 F HN 0.100 nan 8.300 nan 0.000 0.564 487 G N 2.937 111.850 108.800 0.188 0.000 2.712 487 G HA2 0.076 4.027 3.960 -0.015 0.000 0.212 487 G HA3 0.076 4.027 3.960 -0.015 0.000 0.212 487 G C -0.384 174.697 174.900 0.303 0.000 1.142 487 G CA 0.648 45.877 45.100 0.216 0.000 0.789 487 G HN 0.680 nan 8.290 nan 0.000 0.535 488 Y N -2.891 117.476 120.300 0.111 0.000 2.764 488 Y HA 0.478 5.019 4.550 -0.015 0.000 0.331 488 Y C -0.557 175.359 175.900 0.028 0.000 1.280 488 Y CA -2.345 55.790 58.100 0.058 0.000 1.065 488 Y CB 0.091 38.565 38.460 0.023 0.000 1.319 488 Y HN -0.162 nan 8.280 nan 0.000 0.453 489 N N 1.764 120.499 118.700 0.058 0.000 2.236 489 N HA -0.156 4.575 4.740 -0.015 0.000 0.274 489 N C 0.604 175.952 175.510 -0.270 0.000 1.339 489 N CA 0.532 53.540 53.050 -0.070 0.000 0.845 489 N CB 0.023 38.527 38.487 0.027 0.000 1.091 489 N HN 0.801 nan 8.380 nan 0.000 0.489 490 F N 4.785 124.379 119.950 -0.594 0.000 2.161 490 F HA -0.034 4.484 4.527 -0.015 0.000 0.300 490 F C 2.009 177.593 175.800 -0.359 0.000 1.089 490 F CA 1.920 59.404 58.000 -0.860 0.000 1.282 490 F CB -0.644 37.676 39.000 -1.133 0.000 1.010 490 F HN 0.533 nan 8.300 nan 0.000 0.485 491 G N 0.833 109.366 108.800 -0.445 0.000 2.476 491 G HA2 -0.275 3.676 3.960 -0.015 0.000 0.218 491 G HA3 -0.275 3.676 3.960 -0.015 0.000 0.218 491 G C 1.783 176.566 174.900 -0.196 0.000 1.164 491 G CA 0.849 45.720 45.100 -0.381 0.000 0.768 491 G HN 0.254 nan 8.290 nan 0.000 0.560 492 K N -0.260 120.113 120.400 -0.047 0.000 2.211 492 K HA -0.050 4.261 4.320 -0.015 0.000 0.203 492 K C 2.053 178.828 176.600 0.292 0.000 1.050 492 K CA 0.753 57.120 56.287 0.134 0.000 0.945 492 K CB -0.459 32.179 32.500 0.229 0.000 0.732 492 K HN 0.551 nan 8.250 nan 0.000 0.451 493 Y N 1.839 122.142 120.300 0.006 0.000 2.200 493 Y HA -0.150 4.391 4.550 -0.015 0.000 0.290 493 Y C 1.974 177.937 175.900 0.105 0.000 1.137 493 Y CA 1.231 59.368 58.100 0.061 0.000 1.163 493 Y CB -0.340 37.933 38.460 -0.311 0.000 0.988 493 Y HN -0.120 nan 8.280 nan 0.000 0.518 494 L N 0.084 121.264 121.223 -0.072 0.000 2.017 494 L HA -0.236 4.095 4.340 -0.015 0.000 0.208 494 L C 2.853 179.765 176.870 0.071 0.000 1.073 494 L CA 1.304 56.066 54.840 -0.130 0.000 0.745 494 L CB -1.089 40.789 42.059 -0.301 0.000 0.894 494 L HN 0.364 nan 8.230 nan 0.000 0.432 495 A N -0.755 122.116 122.820 0.085 0.000 1.940 495 A HA -0.303 4.008 4.320 -0.015 0.000 0.219 495 A C 2.101 179.819 177.584 0.223 0.000 1.176 495 A CA 1.987 54.113 52.037 0.148 0.000 0.631 495 A CB -0.817 18.250 19.000 0.113 0.000 0.814 495 A HN 0.510 nan 8.150 nan 0.000 0.446 496 H N -2.020 117.132 119.070 0.136 0.000 2.293 496 H HA -0.196 4.351 4.556 -0.015 0.000 0.300 496 H C 1.758 177.183 175.328 0.162 0.000 1.082 496 H CA 2.231 58.350 56.048 0.118 0.000 1.308 496 H CB -0.411 29.418 29.762 0.111 0.000 1.375 496 H HN 0.625 nan 8.280 nan 0.000 0.495 497 W N 0.508 121.782 121.300 -0.044 0.000 2.338 497 W HA -0.138 4.512 4.660 -0.016 0.000 0.304 497 W C 2.523 179.274 176.519 0.387 0.000 1.212 497 W CA 1.443 58.845 57.345 0.095 0.000 1.264 497 W CB -0.566 28.879 29.460 -0.025 0.000 1.142 497 W HN 0.202 nan 8.180 nan 0.000 0.512 498 L N 0.094 121.624 121.223 0.512 0.000 2.083 498 L HA -0.252 4.079 4.340 -0.015 0.000 0.209 498 L C 2.691 179.783 176.870 0.370 0.000 1.083 498 L CA 1.699 56.838 54.840 0.498 0.000 0.752 498 L CB -1.244 41.012 42.059 0.330 0.000 0.899 498 L HN 0.018 nan 8.230 nan 0.000 0.433 499 S N -0.731 115.124 115.700 0.258 0.000 2.465 499 S HA -0.197 4.264 4.470 -0.015 0.000 0.241 499 S C 1.987 176.604 174.600 0.028 0.000 1.000 499 S CA 0.856 59.172 58.200 0.192 0.000 0.964 499 S CB -0.236 63.033 63.200 0.116 0.000 0.763 499 S HN 0.266 nan 8.310 nan 0.000 0.512 500 M N 1.778 121.352 119.600 -0.042 0.000 2.213 500 M HA 0.122 4.593 4.480 -0.015 0.000 0.263 500 M C 2.538 178.508 176.300 -0.550 0.000 1.062 500 M CA 1.329 56.455 55.300 -0.291 0.000 1.105 500 M CB -1.945 30.531 32.600 -0.207 0.000 1.385 500 M HN 0.566 nan 8.290 nan 0.000 0.417 501 A N -1.056 121.440 122.820 -0.540 0.000 2.172 501 A HA -0.149 4.162 4.320 -0.015 0.000 0.216 501 A C 1.635 178.933 177.584 -0.477 0.000 1.154 501 A CA 1.177 52.863 52.037 -0.584 0.000 0.701 501 A CB -0.860 17.879 19.000 -0.435 0.000 0.789 501 A HN 0.502 nan 8.150 nan 0.000 0.465 502 H N -0.145 118.820 119.070 -0.174 0.000 2.586 502 H HA 0.097 4.644 4.556 -0.015 0.000 0.273 502 H C 0.109 175.350 175.328 -0.145 0.000 0.997 502 H CA 0.185 56.163 56.048 -0.117 0.000 1.177 502 H CB 0.160 29.887 29.762 -0.059 0.000 1.471 502 H HN 0.624 nan 8.280 nan 0.000 0.538 503 R N 1.712 122.129 120.500 -0.138 0.000 2.221 503 R HA 0.377 4.708 4.340 -0.015 0.000 0.327 503 R C -2.884 173.295 176.300 -0.202 0.000 1.033 503 R CA -1.923 54.077 56.100 -0.167 0.000 0.887 503 R CB 0.257 30.424 30.300 -0.222 0.000 1.057 503 R HN -0.146 nan 8.270 nan 0.000 0.455 504 P HA 0.007 nan 4.420 nan 0.000 0.268 504 P C 0.344 177.560 177.300 -0.140 0.000 1.208 504 P CA 0.751 63.780 63.100 -0.118 0.000 0.777 504 P CB 0.964 32.621 31.700 -0.072 0.000 0.875 505 A N 1.417 124.161 122.820 -0.126 0.000 2.125 505 A HA -0.163 4.148 4.320 -0.015 0.000 0.226 505 A C 1.070 178.557 177.584 -0.160 0.000 0.600 505 A CA 0.630 52.600 52.037 -0.111 0.000 1.189 505 A CB -2.608 16.343 19.000 -0.081 0.000 1.399 505 A HN 0.893 nan 8.150 nan 0.000 0.704 506 A N 1.088 123.722 122.820 -0.311 0.000 2.558 506 A HA 0.362 4.673 4.320 -0.015 0.000 0.262 506 A C 0.380 177.772 177.584 -0.320 0.000 1.049 506 A CA 1.348 53.049 52.037 -0.560 0.000 0.804 506 A CB -0.471 17.854 19.000 -1.125 0.000 0.957 506 A HN 0.568 nan 8.150 nan 0.000 0.520 507 K N 3.587 123.946 120.400 -0.067 0.000 2.219 507 K HA 0.311 4.622 4.320 -0.015 0.000 0.280 507 K C -0.711 175.947 176.600 0.097 0.000 1.104 507 K CA 0.040 56.336 56.287 0.016 0.000 0.925 507 K CB 0.487 33.029 32.500 0.069 0.000 1.261 507 K HN 0.649 nan 8.250 nan 0.000 0.445 508 L N 5.834 127.024 121.223 -0.055 0.000 2.418 508 L HA 0.158 4.490 4.340 -0.015 0.000 0.274 508 L C -1.550 175.412 176.870 0.153 0.000 1.135 508 L CA -1.837 52.964 54.840 -0.066 0.000 0.870 508 L CB -0.344 41.538 42.059 -0.296 0.000 1.154 508 L HN 0.366 nan 8.230 nan 0.000 0.462 509 P HA 0.076 nan 4.420 nan 0.000 0.272 509 P C -0.579 176.886 177.300 0.276 0.000 1.223 509 P CA -0.526 62.726 63.100 0.253 0.000 0.784 509 P CB 0.856 32.714 31.700 0.263 0.000 0.923 510 K N 1.513 121.993 120.400 0.133 0.000 2.414 510 K HA 0.233 4.544 4.320 -0.015 0.000 0.272 510 K C -0.195 176.330 176.600 -0.125 0.000 0.993 510 K CA -0.043 56.217 56.287 -0.045 0.000 0.964 510 K CB -0.003 32.383 32.500 -0.192 0.000 0.925 510 K HN 0.393 nan 8.250 nan 0.000 0.487 511 I N 4.424 124.831 120.570 -0.270 0.000 2.433 511 I HA 0.321 4.482 4.170 -0.015 0.000 0.292 511 I C -0.871 174.993 176.117 -0.422 0.000 1.001 511 I CA -0.694 60.481 61.300 -0.209 0.000 1.119 511 I CB 1.016 39.001 38.000 -0.025 0.000 1.289 511 I HN 0.446 nan 8.210 nan 0.000 0.438 512 F N 3.781 123.742 119.950 0.019 0.000 2.579 512 F HA 0.507 5.026 4.527 -0.013 0.000 0.324 512 F C 0.044 175.800 175.800 -0.074 0.000 1.058 512 F CA -0.708 57.300 58.000 0.014 0.000 0.944 512 F CB 1.584 40.621 39.000 0.062 0.000 1.245 512 F HN 0.375 nan 8.300 nan 0.000 0.477 513 H N 1.587 120.543 119.070 -0.190 0.000 2.589 513 H HA 0.667 5.214 4.556 -0.014 0.000 0.351 513 H C -1.531 173.582 175.328 -0.358 0.000 1.074 513 H CA -0.618 55.212 56.048 -0.363 0.000 1.203 513 H CB 1.923 31.213 29.762 -0.787 0.000 1.558 513 H HN 0.584 nan 8.280 nan 0.000 0.522 514 V N 2.577 122.132 119.914 -0.598 0.000 2.919 514 V HA 0.536 4.647 4.120 -0.015 0.000 0.316 514 V C -0.458 175.165 176.094 -0.784 0.000 1.077 514 V CA -1.040 60.833 62.300 -0.711 0.000 0.977 514 V CB 2.056 33.213 31.823 -1.110 0.000 1.039 514 V HN 0.891 nan 8.190 nan 0.000 0.441 515 N N 1.442 119.685 118.700 -0.761 0.000 2.594 515 N HA 0.328 5.059 4.740 -0.015 0.000 0.280 515 N C -0.505 174.689 175.510 -0.526 0.000 1.156 515 N CA -0.542 52.197 53.050 -0.519 0.000 0.831 515 N CB 1.307 39.692 38.487 -0.171 0.000 1.379 515 N HN 0.920 nan 8.380 nan 0.000 0.536 516 W N 2.268 123.265 121.300 -0.506 0.000 3.047 516 W HA 0.177 4.830 4.660 -0.012 0.000 0.250 516 W C 0.231 176.209 176.519 -0.902 0.000 1.314 516 W CA -0.382 56.464 57.345 -0.832 0.000 1.540 516 W CB 0.195 28.877 29.460 -1.297 0.000 1.127 516 W HN 0.471 nan 8.180 nan 0.000 0.679 517 F N 0.041 119.998 119.950 0.012 0.000 2.698 517 F HA 0.293 4.812 4.527 -0.014 0.000 0.304 517 F C 1.215 177.171 175.800 0.260 0.000 1.108 517 F CA -0.918 57.133 58.000 0.084 0.000 1.263 517 F CB -0.382 38.648 39.000 0.050 0.000 1.013 517 F HN -0.379 nan 8.300 nan 0.000 0.532 518 R N 2.230 122.861 120.500 0.219 0.000 2.537 518 R HA 0.204 4.535 4.340 -0.015 0.000 0.280 518 R C -0.323 176.091 176.300 0.189 0.000 1.058 518 R CA 0.350 56.528 56.100 0.131 0.000 1.057 518 R CB 0.512 30.805 30.300 -0.013 0.000 0.973 518 R HN 0.149 nan 8.270 nan 0.000 0.438 519 K N 2.267 122.717 120.400 0.083 0.000 2.267 519 K HA 0.180 4.491 4.320 -0.015 0.000 0.246 519 K C -0.693 175.893 176.600 -0.023 0.000 0.954 519 K CA -1.016 55.273 56.287 0.003 0.000 0.824 519 K CB 1.382 33.820 32.500 -0.104 0.000 1.167 519 K HN 0.655 nan 8.250 nan 0.000 0.431 520 D N 0.263 120.643 120.400 -0.032 0.000 2.447 520 D HA -0.002 4.629 4.640 -0.015 0.000 0.265 520 D C 0.666 176.942 176.300 -0.041 0.000 1.250 520 D CA -0.369 53.613 54.000 -0.029 0.000 1.046 520 D CB 0.470 41.261 40.800 -0.016 0.000 1.095 520 D HN 0.511 nan 8.370 nan 0.000 0.555 521 K N -0.704 119.677 120.400 -0.031 0.000 2.283 521 K HA -0.083 4.228 4.320 -0.015 0.000 0.202 521 K C 0.867 177.446 176.600 -0.036 0.000 1.048 521 K CA 1.169 57.438 56.287 -0.030 0.000 0.948 521 K CB -0.584 31.905 32.500 -0.019 0.000 0.742 521 K HN 0.343 nan 8.250 nan 0.000 0.458 522 N N 0.310 118.985 118.700 -0.040 0.000 2.412 522 N HA 0.056 4.787 4.740 -0.015 0.000 0.184 522 N C 0.572 176.039 175.510 -0.072 0.000 1.101 522 N CA 0.325 53.347 53.050 -0.046 0.000 0.881 522 N CB 0.642 39.106 38.487 -0.038 0.000 0.969 522 N HN 0.466 nan 8.380 nan 0.000 0.459 523 G N 1.675 110.419 108.800 -0.094 0.000 2.157 523 G HA2 -0.329 3.622 3.960 -0.015 0.000 0.248 523 G HA3 -0.329 3.622 3.960 -0.015 0.000 0.248 523 G C 0.032 174.786 174.900 -0.243 0.000 0.979 523 G CA 0.314 45.323 45.100 -0.153 0.000 0.650 523 G HN 0.508 nan 8.290 nan 0.000 0.529 524 K N 0.067 120.362 120.400 -0.176 0.000 2.174 524 K HA 0.636 4.947 4.320 -0.015 0.000 0.275 524 K C 0.039 176.544 176.600 -0.159 0.000 1.015 524 K CA -0.935 55.243 56.287 -0.182 0.000 0.933 524 K CB 0.577 33.036 32.500 -0.069 0.000 1.025 524 K HN -0.012 nan 8.250 nan 0.000 0.463 525 F N 3.531 123.482 119.950 0.002 0.000 2.578 525 F HA 0.019 4.538 4.527 -0.014 0.000 0.381 525 F C 1.264 177.063 175.800 -0.002 0.000 1.069 525 F CA -0.429 57.573 58.000 0.003 0.000 1.231 525 F CB 0.465 39.454 39.000 -0.019 0.000 1.086 525 F HN 0.465 nan 8.300 nan 0.000 0.564 526 L N 3.681 125.041 121.223 0.229 0.000 2.217 526 L HA -0.094 4.237 4.340 -0.015 0.000 0.211 526 L C 0.528 177.524 176.870 0.209 0.000 1.107 526 L CA 0.718 55.651 54.840 0.156 0.000 0.783 526 L CB 0.007 42.130 42.059 0.107 0.000 0.919 526 L HN 0.597 nan 8.230 nan 0.000 0.442 527 W N 2.034 123.312 121.300 -0.036 0.000 2.475 527 W HA 0.245 4.895 4.660 -0.017 0.000 0.317 527 W C -1.794 174.607 176.519 -0.197 0.000 1.046 527 W CA -1.915 55.359 57.345 -0.119 0.000 1.215 527 W CB 1.766 31.137 29.460 -0.147 0.000 1.335 527 W HN -0.133 nan 8.180 nan 0.000 0.471 528 P HA -0.060 nan 4.420 nan 0.000 0.220 528 P C 1.028 177.821 177.300 -0.845 0.000 1.148 528 P CA 1.974 64.671 63.100 -0.672 0.000 0.803 528 P CB 0.452 31.767 31.700 -0.642 0.000 0.782 529 G N -0.479 107.640 108.800 -1.134 0.000 2.569 529 G HA2 -0.260 3.691 3.960 -0.015 0.000 0.259 529 G HA3 -0.260 3.691 3.960 -0.015 0.000 0.259 529 G C 0.076 174.581 174.900 -0.659 0.000 1.263 529 G CA -0.082 44.502 45.100 -0.859 0.000 0.928 529 G HN 0.153 nan 8.290 nan 0.000 0.572 530 F N -1.936 117.735 119.950 -0.464 0.000 2.216 530 F HA -0.264 4.253 4.527 -0.016 0.000 0.313 530 F C 2.599 178.201 175.800 -0.330 0.000 1.030 530 F CA 2.452 60.246 58.000 -0.342 0.000 0.956 530 F CB -1.798 37.050 39.000 -0.253 0.000 4.025 530 F HN 1.709 nan 8.300 nan 0.000 0.164 531 G N -0.063 108.737 108.800 0.001 0.000 2.509 531 G HA2 -0.101 3.850 3.960 -0.015 0.000 0.218 531 G HA3 -0.101 3.850 3.960 -0.015 0.000 0.218 531 G C 1.117 175.933 174.900 -0.140 0.000 1.124 531 G CA 1.008 46.056 45.100 -0.086 0.000 0.776 531 G HN 0.551 nan 8.290 nan 0.000 0.547 532 E N 1.327 121.404 120.200 -0.204 0.000 2.338 532 E HA -0.067 4.274 4.350 -0.015 0.000 0.197 532 E C 1.819 178.374 176.600 -0.076 0.000 1.007 532 E CA 0.233 56.483 56.400 -0.250 0.000 0.849 532 E CB -0.227 29.139 29.700 -0.556 0.000 0.774 532 E HN 0.314 nan 8.360 nan 0.000 0.506 533 N N 1.159 119.751 118.700 -0.181 0.000 2.443 533 N HA -0.120 4.611 4.740 -0.015 0.000 0.184 533 N C 1.739 177.169 175.510 -0.134 0.000 1.037 533 N CA 1.132 54.022 53.050 -0.267 0.000 0.896 533 N CB -0.325 37.644 38.487 -0.863 0.000 0.959 533 N HN 0.205 nan 8.380 nan 0.000 0.442 534 S N 0.684 116.298 115.700 -0.143 0.000 2.419 534 S HA -0.098 4.363 4.470 -0.015 0.000 0.235 534 S C 1.833 176.254 174.600 -0.299 0.000 1.019 534 S CA 0.611 58.682 58.200 -0.214 0.000 0.982 534 S CB -0.175 62.884 63.200 -0.234 0.000 0.789 534 S HN 0.293 nan 8.310 nan 0.000 0.490 535 R N 0.601 121.024 120.500 -0.128 0.000 2.092 535 R HA 0.078 4.409 4.340 -0.015 0.000 0.231 535 R C 2.298 178.589 176.300 -0.014 0.000 1.119 535 R CA 1.280 57.337 56.100 -0.073 0.000 0.970 535 R CB -0.737 29.646 30.300 0.139 0.000 0.864 535 R HN 0.331 nan 8.270 nan 0.000 0.440 536 V N 1.527 121.474 119.914 0.054 0.000 2.358 536 V HA -0.193 3.918 4.120 -0.015 0.000 0.246 536 V C 2.246 178.391 176.094 0.086 0.000 1.047 536 V CA 1.577 63.932 62.300 0.093 0.000 1.035 536 V CB -0.388 31.542 31.823 0.178 0.000 0.658 536 V HN 0.287 nan 8.190 nan 0.000 0.452 537 L N -0.063 121.164 121.223 0.007 0.000 2.131 537 L HA -0.219 4.112 4.340 -0.015 0.000 0.210 537 L C 2.546 179.361 176.870 -0.092 0.000 1.092 537 L CA 1.968 56.788 54.840 -0.033 0.000 0.759 537 L CB -0.642 41.400 42.059 -0.028 0.000 0.903 537 L HN 0.481 nan 8.230 nan 0.000 0.435 538 E N 0.021 120.027 120.200 -0.323 0.000 2.058 538 E HA -0.300 4.041 4.350 -0.015 0.000 0.194 538 E C 2.124 178.766 176.600 0.071 0.000 0.997 538 E CA 1.754 57.927 56.400 -0.378 0.000 0.801 538 E CB -0.284 29.065 29.700 -0.586 0.000 0.746 538 E HN 0.459 nan 8.360 nan 0.000 0.450 539 W N 0.982 122.237 121.300 -0.074 0.000 2.338 539 W HA -0.186 4.464 4.660 -0.018 0.000 0.304 539 W C 2.093 178.609 176.519 -0.006 0.000 1.212 539 W CA 1.970 59.309 57.345 -0.010 0.000 1.264 539 W CB -0.188 29.256 29.460 -0.027 0.000 1.142 539 W HN 0.102 nan 8.180 nan 0.000 0.512 540 M N -1.087 118.440 119.600 -0.122 0.000 2.086 540 M HA -0.193 4.278 4.480 -0.015 0.000 0.261 540 M C 2.165 178.385 176.300 -0.133 0.000 1.067 540 M CA 1.883 56.875 55.300 -0.514 0.000 1.116 540 M CB -1.090 31.065 32.600 -0.741 0.000 1.348 540 M HN 0.033 nan 8.290 nan 0.000 0.407 541 F N 0.935 120.833 119.950 -0.087 0.000 2.095 541 F HA -0.143 4.380 4.527 -0.006 0.000 0.298 541 F C 2.246 178.057 175.800 0.019 0.000 1.104 541 F CA 1.963 59.992 58.000 0.049 0.000 1.232 541 F CB -0.778 38.354 39.000 0.219 0.000 0.987 541 F HN 0.084 nan 8.300 nan 0.000 0.475 542 G N -0.148 108.823 108.800 0.285 0.000 2.403 542 G HA2 -0.177 3.774 3.960 -0.015 0.000 0.216 542 G HA3 -0.177 3.774 3.960 -0.015 0.000 0.216 542 G C 1.830 176.696 174.900 -0.057 0.000 1.154 542 G CA 0.261 45.444 45.100 0.139 0.000 0.784 542 G HN 0.127 nan 8.290 nan 0.000 0.538 543 R N 0.363 120.721 120.500 -0.237 0.000 2.091 543 R HA 0.017 4.348 4.340 -0.015 0.000 0.238 543 R C 2.571 178.818 176.300 -0.088 0.000 1.136 543 R CA 0.820 56.761 56.100 -0.266 0.000 0.959 543 R CB -0.844 29.176 30.300 -0.466 0.000 0.856 543 R HN 0.463 nan 8.270 nan 0.000 0.437 544 I N 1.077 121.637 120.570 -0.017 0.000 2.286 544 I HA -0.214 3.947 4.170 -0.015 0.000 0.248 544 I C 1.946 178.027 176.117 -0.061 0.000 1.115 544 I CA 1.166 62.454 61.300 -0.021 0.000 1.392 544 I CB -0.237 37.737 38.000 -0.044 0.000 1.065 544 I HN 0.049 nan 8.210 nan 0.000 0.418 545 E N 0.673 120.836 120.200 -0.062 0.000 2.418 545 E HA -0.039 4.302 4.350 -0.015 0.000 0.197 545 E C 1.581 178.169 176.600 -0.020 0.000 1.026 545 E CA 0.872 57.253 56.400 -0.032 0.000 0.862 545 E CB 0.041 29.762 29.700 0.035 0.000 0.799 545 E HN 0.587 nan 8.360 nan 0.000 0.518 546 G N 1.874 110.651 108.800 -0.039 0.000 2.134 546 G HA2 -0.249 3.702 3.960 -0.015 0.000 0.209 546 G HA3 -0.249 3.702 3.960 -0.015 0.000 0.209 546 G C -0.164 174.712 174.900 -0.040 0.000 0.993 546 G CA 0.007 45.080 45.100 -0.044 0.000 0.669 546 G HN 0.276 nan 8.290 nan 0.000 0.519 547 E N 0.246 120.422 120.200 -0.040 0.000 2.392 547 E HA 0.271 4.612 4.350 -0.015 0.000 0.264 547 E C -0.180 176.397 176.600 -0.037 0.000 1.024 547 E CA -0.312 56.076 56.400 -0.020 0.000 0.903 547 E CB 0.700 30.402 29.700 0.003 0.000 0.963 547 E HN 0.113 nan 8.360 nan 0.000 0.432 548 D N 1.631 122.029 120.400 -0.004 0.000 2.934 548 D HA -0.005 4.626 4.640 -0.015 0.000 0.237 548 D C 0.104 176.434 176.300 0.050 0.000 1.158 548 D CA 0.045 54.048 54.000 0.005 0.000 0.971 548 D CB -0.373 40.437 40.800 0.016 0.000 1.123 548 D HN 0.297 nan 8.370 nan 0.000 0.467 549 S N -0.843 114.898 115.700 0.069 0.000 2.601 549 S HA 0.560 5.021 4.470 -0.015 0.000 0.244 549 S C 0.454 175.288 174.600 0.390 0.000 1.001 549 S CA -0.655 57.669 58.200 0.206 0.000 0.984 549 S CB 0.601 63.939 63.200 0.229 0.000 0.842 549 S HN 0.239 nan 8.310 nan 0.000 0.474 550 A N 1.430 124.401 122.820 0.253 0.000 2.374 550 A HA 0.775 5.086 4.320 -0.015 0.000 0.317 550 A C -0.520 177.247 177.584 0.305 0.000 1.094 550 A CA -0.824 51.435 52.037 0.370 0.000 0.765 550 A CB 1.481 20.602 19.000 0.202 0.000 1.268 550 A HN 0.385 nan 8.150 nan 0.000 0.438 551 K N 2.701 123.307 120.400 0.344 0.000 2.292 551 K HA 0.531 4.842 4.320 -0.015 0.000 0.257 551 K C -1.229 175.540 176.600 0.282 0.000 0.940 551 K CA -0.572 55.867 56.287 0.252 0.000 0.811 551 K CB 1.214 33.773 32.500 0.098 0.000 1.120 551 K HN 0.741 nan 8.250 nan 0.000 0.428 552 L N 4.311 125.643 121.223 0.182 0.000 2.410 552 L HA 0.185 4.516 4.340 -0.015 0.000 0.273 552 L C 0.059 176.861 176.870 -0.114 0.000 1.152 552 L CA 0.442 55.218 54.840 -0.107 0.000 0.855 552 L CB 0.960 42.941 42.059 -0.129 0.000 1.129 552 L HN 0.946 nan 8.230 nan 0.000 0.463 553 T N 0.822 115.261 114.554 -0.191 0.000 2.887 553 T HA 0.461 4.802 4.350 -0.015 0.000 0.292 553 T C -2.133 172.408 174.700 -0.265 0.000 1.087 553 T CA -1.603 60.383 62.100 -0.189 0.000 1.009 553 T CB 1.846 70.609 68.868 -0.175 0.000 1.203 553 T HN 0.292 nan 8.240 nan 0.000 0.518 554 P HA 0.007 nan 4.420 nan 0.000 0.218 554 P C 1.380 178.443 177.300 -0.395 0.000 1.146 554 P CA 0.972 63.890 63.100 -0.304 0.000 0.813 554 P CB -0.249 31.284 31.700 -0.279 0.000 0.778 555 I N -6.287 113.972 120.570 -0.519 0.000 3.883 555 I HA 0.471 4.632 4.170 -0.015 0.000 0.326 555 I C 0.789 176.704 176.117 -0.335 0.000 1.283 555 I CA 0.071 60.991 61.300 -0.633 0.000 1.161 555 I CB 0.086 37.326 38.000 -1.267 0.000 1.012 555 I HN -0.051 nan 8.210 nan 0.000 0.421 556 G N 0.482 109.149 108.800 -0.221 0.000 2.334 556 G HA2 0.006 3.957 3.960 -0.015 0.000 0.315 556 G HA3 0.006 3.957 3.960 -0.015 0.000 0.315 556 G C -1.507 173.370 174.900 -0.038 0.000 1.284 556 G CA -0.953 44.147 45.100 0.001 0.000 0.985 556 G HN 0.145 nan 8.290 nan 0.000 0.504 557 Y N 0.074 120.534 120.300 0.266 0.000 2.359 557 Y HA 0.453 4.995 4.550 -0.014 0.000 0.330 557 Y C 1.327 177.454 175.900 0.379 0.000 1.143 557 Y CA 0.331 58.608 58.100 0.295 0.000 1.318 557 Y CB 1.407 40.075 38.460 0.346 0.000 1.234 557 Y HN 0.686 nan 8.280 nan 0.000 0.522 558 V N 1.152 121.281 119.914 0.360 0.000 3.103 558 V HA 0.703 4.814 4.120 -0.015 0.000 0.318 558 V C -2.882 173.121 176.094 -0.152 0.000 1.114 558 V CA -3.540 58.793 62.300 0.055 0.000 1.020 558 V CB 1.759 33.560 31.823 -0.038 0.000 1.085 558 V HN 0.444 nan 8.190 nan 0.000 0.446 559 P HA 0.221 nan 4.420 nan 0.000 0.268 559 P C -0.519 176.575 177.300 -0.344 0.000 1.205 559 P CA -0.018 62.631 63.100 -0.752 0.000 0.771 559 P CB 0.264 31.181 31.700 -1.305 0.000 0.858 560 K N 1.278 121.643 120.400 -0.058 0.000 2.230 560 K HA 0.027 4.338 4.320 -0.015 0.000 0.253 560 K C 0.550 177.076 176.600 -0.124 0.000 1.008 560 K CA -0.253 56.005 56.287 -0.047 0.000 0.910 560 K CB 0.210 32.739 32.500 0.048 0.000 0.994 560 K HN 0.486 nan 8.250 nan 0.000 0.495 561 E N 1.553 121.702 120.200 -0.085 0.000 2.558 561 E HA -0.208 4.133 4.350 -0.015 0.000 0.255 561 E C -0.592 175.985 176.600 -0.038 0.000 0.968 561 E CA 0.385 56.744 56.400 -0.070 0.000 0.939 561 E CB 0.100 29.780 29.700 -0.032 0.000 0.921 561 E HN 0.485 nan 8.360 nan 0.000 0.477 562 D N 1.673 122.050 120.400 -0.038 0.000 3.046 562 D HA -0.293 4.338 4.640 -0.015 0.000 0.210 562 D C 0.744 177.053 176.300 0.015 0.000 1.124 562 D CA 1.066 55.064 54.000 -0.003 0.000 0.986 562 D CB -1.319 39.489 40.800 0.014 0.000 1.118 562 D HN 0.517 nan 8.370 nan 0.000 0.416 563 A N -0.373 122.446 122.820 -0.001 0.000 1.968 563 A HA 0.061 4.372 4.320 -0.015 0.000 0.217 563 A C 1.153 178.789 177.584 0.086 0.000 1.169 563 A CA 0.563 52.644 52.037 0.074 0.000 0.638 563 A CB 0.112 19.187 19.000 0.124 0.000 0.812 563 A HN 0.199 nan 8.150 nan 0.000 0.446 564 L N 0.894 122.110 121.223 -0.012 0.000 2.331 564 L HA 0.227 4.558 4.340 -0.015 0.000 0.278 564 L C 0.205 177.112 176.870 0.062 0.000 1.106 564 L CA -0.303 54.547 54.840 0.017 0.000 0.824 564 L CB 0.579 42.610 42.059 -0.046 0.000 1.142 564 L HN 0.282 nan 8.230 nan 0.000 0.443 565 N N 4.737 123.483 118.700 0.076 0.000 2.399 565 N HA 0.086 4.817 4.740 -0.015 0.000 0.259 565 N C -0.171 175.389 175.510 0.083 0.000 1.160 565 N CA 0.231 53.322 53.050 0.068 0.000 0.946 565 N CB 0.308 38.824 38.487 0.048 0.000 1.156 565 N HN 0.591 nan 8.380 nan 0.000 0.489 566 L N 2.743 124.013 121.223 0.079 0.000 2.965 566 L HA 0.258 4.589 4.340 -0.015 0.000 0.254 566 L C 0.723 177.614 176.870 0.036 0.000 1.220 566 L CA -0.241 54.648 54.840 0.082 0.000 1.023 566 L CB 0.065 42.191 42.059 0.112 0.000 1.355 566 L HN 0.211 nan 8.230 nan 0.000 0.545 567 K N 0.661 121.077 120.400 0.028 0.000 2.295 567 K HA 0.335 4.646 4.320 -0.015 0.000 0.270 567 K C 1.151 177.748 176.600 -0.005 0.000 1.011 567 K CA 0.487 56.783 56.287 0.014 0.000 0.953 567 K CB 0.787 33.300 32.500 0.022 0.000 0.956 567 K HN 0.210 nan 8.250 nan 0.000 0.477 568 G N 1.455 110.249 108.800 -0.010 0.000 2.203 568 G HA2 -0.242 3.709 3.960 -0.015 0.000 0.263 568 G HA3 -0.242 3.709 3.960 -0.015 0.000 0.263 568 G C 0.254 175.126 174.900 -0.046 0.000 1.012 568 G CA 0.465 45.551 45.100 -0.024 0.000 0.749 568 G HN 0.508 nan 8.290 nan 0.000 0.512 569 L N -1.183 120.011 121.223 -0.048 0.000 2.694 569 L HA 0.640 4.971 4.340 -0.015 0.000 0.228 569 L C 1.719 178.552 176.870 -0.063 0.000 1.048 569 L CA 2.398 57.189 54.840 -0.082 0.000 0.887 569 L CB 0.118 42.117 42.059 -0.099 0.000 1.265 569 L HN 1.635 nan 8.230 nan 0.000 0.492 570 G N -0.513 108.268 108.800 -0.031 0.000 2.445 570 G HA2 -0.204 3.747 3.960 -0.015 0.000 0.212 570 G HA3 -0.204 3.747 3.960 -0.015 0.000 0.212 570 G C -0.984 173.915 174.900 -0.002 0.000 1.217 570 G CA -0.068 45.022 45.100 -0.018 0.000 1.002 570 G HN 0.081 nan 8.290 nan 0.000 0.574 571 D N 1.009 121.410 120.400 0.002 0.000 2.500 571 D HA 0.491 5.122 4.640 -0.015 0.000 0.219 571 D C 0.330 176.646 176.300 0.027 0.000 1.137 571 D CA -0.029 53.981 54.000 0.018 0.000 0.946 571 D CB 0.815 41.624 40.800 0.015 0.000 1.022 571 D HN 0.352 nan 8.370 nan 0.000 0.518 572 V N 3.782 123.725 119.914 0.049 0.000 2.498 572 V HA 0.052 4.163 4.120 -0.015 0.000 0.279 572 V C 0.942 177.097 176.094 0.103 0.000 1.048 572 V CA -0.758 61.593 62.300 0.086 0.000 0.967 572 V CB 1.261 33.175 31.823 0.151 0.000 0.988 572 V HN 0.399 nan 8.190 nan 0.000 0.473 573 N N 4.386 123.142 118.700 0.094 0.000 2.498 573 N HA 0.005 4.736 4.740 -0.015 0.000 0.277 573 N C 1.013 176.589 175.510 0.111 0.000 1.208 573 N CA 0.063 53.163 53.050 0.083 0.000 1.029 573 N CB 0.883 39.404 38.487 0.058 0.000 1.403 573 N HN 0.562 nan 8.380 nan 0.000 0.500 574 V N 0.936 120.930 119.914 0.133 0.000 2.407 574 V HA -0.133 3.978 4.120 -0.015 0.000 0.248 574 V C 1.828 178.038 176.094 0.193 0.000 1.055 574 V CA 1.286 63.706 62.300 0.199 0.000 1.049 574 V CB -0.502 31.417 31.823 0.160 0.000 0.662 574 V HN 0.457 nan 8.190 nan 0.000 0.455 575 E N -0.030 120.239 120.200 0.114 0.000 2.110 575 E HA -0.195 4.146 4.350 -0.015 0.000 0.193 575 E C 2.358 179.005 176.600 0.079 0.000 0.988 575 E CA 1.387 57.842 56.400 0.091 0.000 0.804 575 E CB -0.085 29.649 29.700 0.056 0.000 0.745 575 E HN 0.664 nan 8.360 nan 0.000 0.458 576 E N 0.599 120.834 120.200 0.057 0.000 2.112 576 E HA -0.056 4.285 4.350 -0.015 0.000 0.190 576 E C 2.219 178.813 176.600 -0.009 0.000 0.979 576 E CA 0.130 56.543 56.400 0.023 0.000 0.814 576 E CB 0.067 29.777 29.700 0.017 0.000 0.762 576 E HN 0.246 nan 8.360 nan 0.000 0.460 577 L N -0.456 120.761 121.223 -0.010 0.000 2.093 577 L HA -0.117 4.214 4.340 -0.015 0.000 0.208 577 L C 1.420 178.082 176.870 -0.347 0.000 1.085 577 L CA 1.039 55.781 54.840 -0.164 0.000 0.755 577 L CB -0.009 41.953 42.059 -0.161 0.000 0.904 577 L HN 0.083 nan 8.230 nan 0.000 0.435 578 F N -0.811 119.113 119.950 -0.042 0.000 2.661 578 F HA 0.272 4.789 4.527 -0.016 0.000 0.306 578 F C 1.469 177.250 175.800 -0.032 0.000 1.094 578 F CA -0.471 57.498 58.000 -0.052 0.000 1.254 578 F CB -0.094 38.858 39.000 -0.081 0.000 1.040 578 F HN -0.119 nan 8.300 nan 0.000 0.562 579 G N 1.520 110.379 108.800 0.099 0.000 2.353 579 G HA2 0.335 4.286 3.960 -0.015 0.000 0.239 579 G HA3 0.335 4.286 3.960 -0.015 0.000 0.239 579 G C -0.473 174.469 174.900 0.070 0.000 1.295 579 G CA -0.014 45.126 45.100 0.067 0.000 0.884 579 G HN 0.201 nan 8.290 nan 0.000 0.537 580 I N 1.248 121.864 120.570 0.077 0.000 2.447 580 I HA 0.272 4.433 4.170 -0.015 0.000 0.287 580 I C 0.082 176.290 176.117 0.152 0.000 1.023 580 I CA -0.503 60.867 61.300 0.116 0.000 1.083 580 I CB 2.209 40.184 38.000 -0.042 0.000 1.245 580 I HN 0.487 nan 8.210 nan 0.000 0.434 581 S N 5.842 121.720 115.700 0.296 0.000 2.449 581 S HA 0.316 4.777 4.470 -0.015 0.000 0.310 581 S C 0.899 175.705 174.600 0.343 0.000 1.096 581 S CA -0.656 57.694 58.200 0.251 0.000 1.095 581 S CB 1.540 64.862 63.200 0.204 0.000 1.007 581 S HN 0.752 nan 8.310 nan 0.000 0.474 582 K N 3.016 123.540 120.400 0.207 0.000 2.032 582 K HA -0.171 4.140 4.320 -0.015 0.000 0.209 582 K C 1.303 178.017 176.600 0.191 0.000 1.048 582 K CA 2.121 58.518 56.287 0.183 0.000 0.927 582 K CB -0.204 32.354 32.500 0.098 0.000 0.712 582 K HN 0.691 nan 8.250 nan 0.000 0.441 583 E N 0.122 120.414 120.200 0.153 0.000 2.058 583 E HA -0.194 4.147 4.350 -0.015 0.000 0.194 583 E C 1.639 178.302 176.600 0.105 0.000 0.997 583 E CA 1.549 58.014 56.400 0.108 0.000 0.801 583 E CB -0.388 29.366 29.700 0.089 0.000 0.746 583 E HN 0.391 nan 8.360 nan 0.000 0.450 584 F N -1.061 118.895 119.950 0.010 0.000 2.134 584 F HA -0.150 4.369 4.527 -0.014 0.000 0.299 584 F C 1.610 177.290 175.800 -0.201 0.000 1.097 584 F CA 1.377 59.309 58.000 -0.114 0.000 1.264 584 F CB -0.188 38.714 39.000 -0.162 0.000 1.001 584 F HN 0.038 nan 8.300 nan 0.000 0.479 585 W N 1.091 122.479 121.300 0.147 0.000 2.518 585 W HA -0.010 4.641 4.660 -0.015 0.000 0.273 585 W C 2.347 178.837 176.519 -0.049 0.000 1.247 585 W CA 1.126 58.500 57.345 0.049 0.000 1.288 585 W CB -0.420 29.106 29.460 0.110 0.000 1.107 585 W HN 0.037 nan 8.180 nan 0.000 0.586 586 E N 0.557 120.836 120.200 0.131 0.000 2.038 586 E HA -0.240 4.101 4.350 -0.015 0.000 0.195 586 E C 2.001 178.574 176.600 -0.045 0.000 1.000 586 E CA 1.494 57.922 56.400 0.047 0.000 0.803 586 E CB -0.219 29.502 29.700 0.035 0.000 0.750 586 E HN 0.263 nan 8.360 nan 0.000 0.448 587 K N 0.560 120.872 120.400 -0.147 0.000 2.032 587 K HA -0.225 4.086 4.320 -0.015 0.000 0.209 587 K C 2.216 178.639 176.600 -0.296 0.000 1.048 587 K CA 1.378 57.526 56.287 -0.232 0.000 0.927 587 K CB -0.140 32.164 32.500 -0.326 0.000 0.712 587 K HN -0.024 nan 8.250 nan 0.000 0.441 588 E N 1.064 120.974 120.200 -0.483 0.000 2.049 588 E HA -0.178 4.163 4.350 -0.015 0.000 0.198 588 E C 1.856 178.384 176.600 -0.120 0.000 1.007 588 E CA 1.154 57.275 56.400 -0.464 0.000 0.809 588 E CB -0.387 28.851 29.700 -0.771 0.000 0.749 588 E HN 0.063 nan 8.360 nan 0.000 0.450 589 V N 0.305 120.233 119.914 0.023 0.000 2.427 589 V HA -0.223 3.888 4.120 -0.015 0.000 0.248 589 V C 2.260 178.402 176.094 0.081 0.000 1.051 589 V CA 2.412 64.790 62.300 0.131 0.000 1.048 589 V CB -0.357 31.568 31.823 0.171 0.000 0.666 589 V HN 0.397 nan 8.190 nan 0.000 0.456 590 E N 0.204 120.418 120.200 0.024 0.000 2.077 590 E HA -0.258 4.083 4.350 -0.015 0.000 0.193 590 E C 2.222 178.839 176.600 0.028 0.000 0.989 590 E CA 1.962 58.372 56.400 0.017 0.000 0.800 590 E CB -0.473 29.220 29.700 -0.010 0.000 0.746 590 E HN 0.645 nan 8.360 nan 0.000 0.452 591 E N 0.376 120.579 120.200 0.006 0.000 2.047 591 E HA -0.151 4.190 4.350 -0.015 0.000 0.191 591 E C 2.217 178.900 176.600 0.138 0.000 0.987 591 E CA 1.323 57.748 56.400 0.041 0.000 0.799 591 E CB -0.240 29.444 29.700 -0.027 0.000 0.752 591 E HN 0.452 nan 8.360 nan 0.000 0.449 592 I N 1.422 122.082 120.570 0.149 0.000 2.163 592 I HA -0.281 3.880 4.170 -0.015 0.000 0.243 592 I C 2.498 178.735 176.117 0.200 0.000 1.085 592 I CA 1.486 62.918 61.300 0.221 0.000 1.347 592 I CB -0.424 37.714 38.000 0.230 0.000 1.044 592 I HN 0.110 nan 8.210 nan 0.000 0.408 593 D N 1.505 121.999 120.400 0.157 0.000 2.103 593 D HA -0.226 4.405 4.640 -0.015 0.000 0.190 593 D C 2.121 178.466 176.300 0.074 0.000 0.997 593 D CA 1.751 55.818 54.000 0.113 0.000 0.833 593 D CB -0.030 40.817 40.800 0.078 0.000 0.961 593 D HN 0.221 nan 8.370 nan 0.000 0.447 594 K N -1.091 119.350 120.400 0.068 0.000 2.097 594 K HA -0.189 4.122 4.320 -0.015 0.000 0.206 594 K C 2.332 178.949 176.600 0.028 0.000 1.049 594 K CA 1.106 57.417 56.287 0.040 0.000 0.933 594 K CB -0.403 32.122 32.500 0.042 0.000 0.717 594 K HN 0.299 nan 8.250 nan 0.000 0.442 595 Y N 1.923 122.174 120.300 -0.082 0.000 2.114 595 Y HA -0.197 4.344 4.550 -0.015 0.000 0.284 595 Y C 1.852 177.665 175.900 -0.145 0.000 1.143 595 Y CA 1.374 59.360 58.100 -0.190 0.000 1.135 595 Y CB -0.319 37.833 38.460 -0.513 0.000 0.980 595 Y HN -0.094 nan 8.280 nan 0.000 0.499 596 L N 0.244 121.387 121.223 -0.133 0.000 2.017 596 L HA -0.214 4.118 4.340 -0.015 0.000 0.208 596 L C 2.617 179.398 176.870 -0.148 0.000 1.073 596 L CA 1.944 56.695 54.840 -0.149 0.000 0.745 596 L CB -0.731 41.362 42.059 0.057 0.000 0.894 596 L HN 0.336 nan 8.230 nan 0.000 0.432 597 E N 0.346 120.496 120.200 -0.082 0.000 2.070 597 E HA -0.316 4.025 4.350 -0.015 0.000 0.197 597 E C 1.731 178.267 176.600 -0.107 0.000 1.004 597 E CA 2.013 58.370 56.400 -0.072 0.000 0.805 597 E CB 0.045 29.722 29.700 -0.038 0.000 0.744 597 E HN 0.433 nan 8.360 nan 0.000 0.451 598 D N -0.459 119.856 120.400 -0.142 0.000 2.077 598 D HA -0.161 4.470 4.640 -0.015 0.000 0.196 598 D C 2.015 178.199 176.300 -0.193 0.000 0.986 598 D CA 1.302 55.215 54.000 -0.144 0.000 0.829 598 D CB 0.005 40.729 40.800 -0.127 0.000 0.983 598 D HN 0.086 nan 8.370 nan 0.000 0.453 599 Q N -0.472 119.124 119.800 -0.340 0.000 2.269 599 Q HA 0.042 4.373 4.340 -0.015 0.000 0.201 599 Q C 2.194 178.067 176.000 -0.211 0.000 0.946 599 Q CA 0.605 56.201 55.803 -0.345 0.000 0.877 599 Q CB 0.552 28.885 28.738 -0.676 0.000 0.963 599 Q HN 0.328 nan 8.270 nan 0.000 0.472 600 V N 0.108 119.908 119.914 -0.190 0.000 2.908 600 V HA 0.025 4.136 4.120 -0.015 0.000 0.240 600 V C 1.174 177.206 176.094 -0.104 0.000 1.117 600 V CA 0.636 62.866 62.300 -0.117 0.000 1.133 600 V CB -0.318 31.438 31.823 -0.112 0.000 0.857 600 V HN 0.276 nan 8.190 nan 0.000 0.478 601 N N 0.991 119.632 118.700 -0.099 0.000 1.293 601 N HA -0.381 4.350 4.740 -0.015 0.000 0.140 601 N C 1.251 176.727 175.510 -0.057 0.000 0.753 601 N CA 2.571 55.576 53.050 -0.074 0.000 0.979 601 N CB -1.540 36.902 38.487 -0.074 0.000 1.228 601 N HN 0.416 nan 8.380 nan 0.000 0.509 602 A N -0.361 122.429 122.820 -0.051 0.000 2.070 602 A HA -0.098 4.213 4.320 -0.015 0.000 0.220 602 A C 1.258 178.819 177.584 -0.038 0.000 1.159 602 A CA 2.192 54.206 52.037 -0.038 0.000 0.656 602 A CB -0.423 18.555 19.000 -0.038 0.000 0.800 602 A HN 0.609 nan 8.150 nan 0.000 0.453 603 D N -0.914 119.452 120.400 -0.057 0.000 2.328 603 D HA 0.127 4.758 4.640 -0.015 0.000 0.221 603 D C 0.003 176.255 176.300 -0.080 0.000 1.072 603 D CA -0.142 53.821 54.000 -0.063 0.000 0.850 603 D CB 0.045 40.798 40.800 -0.079 0.000 0.922 603 D HN 0.328 nan 8.370 nan 0.000 0.516 604 L N 2.616 123.797 121.223 -0.070 0.000 2.433 604 L HA 0.209 4.540 4.340 -0.015 0.000 0.275 604 L C -2.275 174.586 176.870 -0.015 0.000 1.128 604 L CA -1.160 53.638 54.840 -0.069 0.000 0.875 604 L CB 0.325 42.356 42.059 -0.046 0.000 1.171 604 L HN -0.261 nan 8.230 nan 0.000 0.463 605 P HA -0.014 nan 4.420 nan 0.000 0.269 605 P C 0.026 177.394 177.300 0.114 0.000 1.209 605 P CA 0.032 63.172 63.100 0.068 0.000 0.776 605 P CB 0.315 32.059 31.700 0.073 0.000 0.876 606 Y N 2.257 122.574 120.300 0.029 0.000 2.114 606 Y HA -0.325 4.216 4.550 -0.015 0.000 0.282 606 Y C 1.915 177.843 175.900 0.047 0.000 1.165 606 Y CA 2.047 60.167 58.100 0.032 0.000 1.148 606 Y CB -0.288 38.191 38.460 0.032 0.000 0.972 606 Y HN 0.413 nan 8.280 nan 0.000 0.504 607 E N -0.229 120.111 120.200 0.233 0.000 2.118 607 E HA -0.205 4.136 4.350 -0.015 0.000 0.195 607 E C 2.042 178.691 176.600 0.082 0.000 0.992 607 E CA 1.599 58.097 56.400 0.164 0.000 0.804 607 E CB -0.231 29.595 29.700 0.209 0.000 0.741 607 E HN 0.444 nan 8.360 nan 0.000 0.458 608 I N 0.576 121.202 120.570 0.093 0.000 2.333 608 I HA -0.135 4.026 4.170 -0.015 0.000 0.246 608 I C 2.351 178.515 176.117 0.077 0.000 1.106 608 I CA 1.029 62.411 61.300 0.138 0.000 1.411 608 I CB -1.023 37.068 38.000 0.152 0.000 1.082 608 I HN 0.121 nan 8.210 nan 0.000 0.420 609 E N 1.766 121.962 120.200 -0.008 0.000 2.097 609 E HA -0.272 4.069 4.350 -0.015 0.000 0.196 609 E C 2.370 178.875 176.600 -0.158 0.000 1.000 609 E CA 1.671 58.023 56.400 -0.080 0.000 0.804 609 E CB -0.268 29.348 29.700 -0.140 0.000 0.740 609 E HN 0.311 nan 8.360 nan 0.000 0.454 610 R N -0.072 120.296 120.500 -0.221 0.000 2.066 610 R HA -0.128 4.203 4.340 -0.015 0.000 0.232 610 R C 2.087 178.275 176.300 -0.186 0.000 1.131 610 R CA 1.562 57.530 56.100 -0.220 0.000 0.955 610 R CB -0.126 30.053 30.300 -0.202 0.000 0.851 610 R HN 0.119 nan 8.270 nan 0.000 0.432 611 E N 0.822 120.913 120.200 -0.183 0.000 2.085 611 E HA -0.223 4.118 4.350 -0.015 0.000 0.194 611 E C 1.948 178.186 176.600 -0.603 0.000 0.994 611 E CA 0.979 57.176 56.400 -0.339 0.000 0.801 611 E CB -0.348 29.187 29.700 -0.276 0.000 0.743 611 E HN 0.272 nan 8.360 nan 0.000 0.453 612 L N 1.242 122.177 121.223 -0.480 0.000 1.994 612 L HA -0.168 4.163 4.340 -0.015 0.000 0.208 612 L C 2.375 179.130 176.870 -0.192 0.000 1.071 612 L CA 1.723 56.374 54.840 -0.314 0.000 0.745 612 L CB -0.228 41.845 42.059 0.024 0.000 0.892 612 L HN -0.046 nan 8.230 nan 0.000 0.431 613 R N -0.603 119.803 120.500 -0.156 0.000 2.091 613 R HA -0.187 4.144 4.340 -0.015 0.000 0.238 613 R C 2.240 178.459 176.300 -0.135 0.000 1.136 613 R CA 1.450 57.477 56.100 -0.121 0.000 0.959 613 R CB -0.766 29.462 30.300 -0.121 0.000 0.856 613 R HN 0.557 nan 8.270 nan 0.000 0.437 614 A N 1.207 123.919 122.820 -0.180 0.000 1.877 614 A HA -0.163 4.148 4.320 -0.015 0.000 0.216 614 A C 2.094 179.563 177.584 -0.193 0.000 1.186 614 A CA 1.118 53.046 52.037 -0.181 0.000 0.620 614 A CB -0.511 18.366 19.000 -0.205 0.000 0.822 614 A HN 0.239 nan 8.150 nan 0.000 0.443 615 L N -0.028 121.049 121.223 -0.243 0.000 2.017 615 L HA -0.149 4.182 4.340 -0.015 0.000 0.208 615 L C 2.214 179.029 176.870 -0.092 0.000 1.073 615 L CA 2.227 56.953 54.840 -0.191 0.000 0.745 615 L CB -0.625 41.319 42.059 -0.192 0.000 0.894 615 L HN 0.331 nan 8.230 nan 0.000 0.432 616 K N -0.891 119.470 120.400 -0.064 0.000 2.044 616 K HA -0.288 4.023 4.320 -0.015 0.000 0.210 616 K C 2.191 178.770 176.600 -0.034 0.000 1.049 616 K CA 2.007 58.281 56.287 -0.021 0.000 0.927 616 K CB -0.229 32.259 32.500 -0.021 0.000 0.713 616 K HN 0.360 nan 8.250 nan 0.000 0.443 617 Q N 1.118 120.881 119.800 -0.061 0.000 2.046 617 Q HA -0.105 4.226 4.340 -0.015 0.000 0.200 617 Q C 1.899 177.861 176.000 -0.064 0.000 0.975 617 Q CA 1.567 57.335 55.803 -0.058 0.000 0.836 617 Q CB 0.005 28.702 28.738 -0.068 0.000 0.896 617 Q HN 0.184 nan 8.270 nan 0.000 0.428 618 R N -0.349 120.096 120.500 -0.092 0.000 2.091 618 R HA -0.107 4.224 4.340 -0.015 0.000 0.238 618 R C 2.355 178.605 176.300 -0.084 0.000 1.136 618 R CA 1.644 57.681 56.100 -0.106 0.000 0.959 618 R CB -0.512 29.694 30.300 -0.158 0.000 0.856 618 R HN 0.350 nan 8.270 nan 0.000 0.437 619 I N 0.777 121.309 120.570 -0.063 0.000 2.226 619 I HA -0.267 3.894 4.170 -0.015 0.000 0.245 619 I C 2.544 178.660 176.117 -0.001 0.000 1.100 619 I CA 1.500 62.789 61.300 -0.018 0.000 1.374 619 I CB -0.386 37.644 38.000 0.050 0.000 1.057 619 I HN 0.209 nan 8.210 nan 0.000 0.413 620 S N 0.117 115.812 115.700 -0.008 0.000 2.469 620 S HA -0.164 4.297 4.470 -0.015 0.000 0.238 620 S C 1.816 176.410 174.600 -0.010 0.000 0.998 620 S CA 0.812 59.010 58.200 -0.004 0.000 0.957 620 S CB -0.185 63.009 63.200 -0.009 0.000 0.764 620 S HN 0.424 nan 8.310 nan 0.000 0.514 621 Q N 0.840 120.626 119.800 -0.023 0.000 2.392 621 Q HA 0.317 4.648 4.340 -0.015 0.000 0.203 621 Q C 1.090 177.077 176.000 -0.022 0.000 0.917 621 Q CA 0.161 55.950 55.803 -0.025 0.000 0.939 621 Q CB -0.086 28.631 28.738 -0.036 0.000 1.063 621 Q HN 0.842 nan 8.270 nan 0.000 0.516 622 M N 0.000 119.589 119.600 -0.019 0.000 2.572 622 M HA 0.000 4.471 4.480 -0.015 0.000 0.227 622 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 622 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 622 M HN 0.000 nan 8.290 nan 0.000 0.411