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 3dt4_1_A DATA FIRST_RESID 4 DATA SEQUENCE QLHNGLDFSA KVIQGSLDSL PQEVRKFVEG NAQLCQPEYI HICDGSEEEY DATA SEQUENCE GRLLAHMQEE GVIRKLKKYD NCWLALTDPR DVARIESKTV IITQEQRDTV DATA SEQUENCE PIPKSGQSQL GRWMSEEDFE KAFNARFPGC MKGRTMYVIP FSMGPLGSPL DATA SEQUENCE AKIGIELTDS PYVVASMRIM TRMGTSVLEA LGDGEFIKCL HSVGCPLPLK DATA SEQUENCE KPLVNNWACN PELTLIAHLP DRREIISFGS GYGGNSLLGK KCFALRIASR DATA SEQUENCE LAKEEGWLAE HMLILGITNP EGKKKYLAAA FPSACGKTNL AMMNPTLPGW DATA SEQUENCE KVECVGDDIA WMKFDAQGNL RAINPENGFF GVAPGTSVKT NPNAIKTIQK DATA SEQUENCE NTIFTNVAET SDGGVYWEGI DEPLAPGVTI TSWKNKEWRP QDEEPCAHPN DATA SEQUENCE SRFCTPASQC PIIDPAWESP EGVPIEGIIF GGRRPAGVPL VYEALSWQHG DATA SEQUENCE VFVGAAMRSE ATAAAEHKGK 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 0.000 175.974 176.000 -0.043 0.000 1.003 4 Q CA 0.000 55.804 55.803 0.001 0.000 1.022 4 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 5 L N 0.365 121.544 121.223 -0.073 0.000 2.529 5 L HA 0.203 4.545 4.340 0.003 0.000 0.223 5 L C 0.923 177.458 176.870 -0.559 0.000 1.113 5 L CA 0.438 55.129 54.840 -0.249 0.000 0.861 5 L CB -0.015 41.913 42.059 -0.218 0.000 1.012 5 L HN 0.668 nan 8.230 nan 0.000 0.461 6 H N -2.148 116.925 119.070 0.005 0.000 5.287 6 H HA 0.256 4.814 4.556 0.003 0.000 0.087 6 H C 0.337 175.665 175.328 0.000 0.000 1.311 6 H CA -0.353 55.695 56.048 0.001 0.000 0.349 6 H CB 0.386 30.148 29.762 0.000 0.000 1.660 6 H HN -0.104 nan 8.280 nan 0.000 0.106 7 N N 0.796 119.590 118.700 0.157 0.000 2.177 7 N HA 0.132 4.874 4.740 0.003 0.000 0.218 7 N C 0.860 176.413 175.510 0.071 0.000 1.182 7 N CA 0.713 53.808 53.050 0.074 0.000 0.882 7 N CB 2.104 40.614 38.487 0.039 0.000 1.052 7 N HN 0.643 nan 8.380 nan 0.000 0.519 8 G N 1.592 110.446 108.800 0.090 0.000 2.602 8 G HA2 -0.317 3.644 3.960 0.003 0.000 0.306 8 G HA3 -0.317 3.644 3.960 0.003 0.000 0.306 8 G C 0.101 175.056 174.900 0.091 0.000 1.301 8 G CA 0.042 45.192 45.100 0.084 0.000 0.974 8 G HN 0.236 nan 8.290 nan 0.000 0.547 9 L N 1.432 122.716 121.223 0.102 0.000 2.928 9 L HA 0.347 4.689 4.340 0.003 0.000 0.236 9 L C 0.603 177.581 176.870 0.179 0.000 1.290 9 L CA 0.025 54.953 54.840 0.146 0.000 1.099 9 L CB 0.361 42.495 42.059 0.125 0.000 1.437 9 L HN 0.526 nan 8.230 nan 0.000 0.493 10 D N -0.585 119.891 120.400 0.127 0.000 2.338 10 D HA -0.014 4.627 4.640 0.003 0.000 0.255 10 D C 0.486 176.862 176.300 0.127 0.000 1.237 10 D CA 0.217 54.287 54.000 0.116 0.000 0.883 10 D CB 0.432 41.269 40.800 0.061 0.000 1.087 10 D HN 0.140 nan 8.370 nan 0.000 0.485 11 F N 1.743 121.701 119.950 0.013 0.000 2.641 11 F HA -0.011 4.518 4.527 0.003 0.000 0.302 11 F C 2.323 178.132 175.800 0.014 0.000 1.098 11 F CA -0.087 57.919 58.000 0.010 0.000 1.318 11 F CB 0.301 39.304 39.000 0.004 0.000 1.035 11 F HN 0.374 nan 8.300 nan 0.000 0.551 12 S N 0.163 115.934 115.700 0.118 0.000 2.392 12 S HA -0.323 4.149 4.470 0.003 0.000 0.232 12 S C 2.333 176.961 174.600 0.047 0.000 1.041 12 S CA 1.152 59.397 58.200 0.074 0.000 1.026 12 S CB -0.800 62.427 63.200 0.044 0.000 0.845 12 S HN 0.321 nan 8.310 nan 0.000 0.465 13 A N 1.646 124.467 122.820 0.002 0.000 2.076 13 A HA -0.010 4.311 4.320 0.003 0.000 0.220 13 A C 2.104 179.710 177.584 0.037 0.000 1.160 13 A CA 1.397 53.429 52.037 -0.009 0.000 0.653 13 A CB -0.410 18.554 19.000 -0.060 0.000 0.801 13 A HN 0.625 nan 8.150 nan 0.000 0.455 14 K N -0.552 119.894 120.400 0.077 0.000 2.372 14 K HA 0.243 4.564 4.320 0.003 0.000 0.200 14 K C -0.588 176.154 176.600 0.236 0.000 1.022 14 K CA -0.195 56.214 56.287 0.203 0.000 1.125 14 K CB 0.729 33.364 32.500 0.226 0.000 0.855 14 K HN 0.228 nan 8.250 nan 0.000 0.524 15 V N 3.184 123.176 119.914 0.130 0.000 2.455 15 V HA 0.068 4.189 4.120 0.003 0.000 0.273 15 V C 1.070 177.156 176.094 -0.013 0.000 1.045 15 V CA 0.052 62.391 62.300 0.065 0.000 0.976 15 V CB 0.657 32.504 31.823 0.040 0.000 0.993 15 V HN 0.264 nan 8.190 nan 0.000 0.475 16 I N 1.551 122.077 120.570 -0.073 0.000 4.057 16 I HA 0.442 4.613 4.170 0.003 0.000 0.334 16 I C 0.518 176.521 176.117 -0.189 0.000 1.308 16 I CA 0.263 61.463 61.300 -0.166 0.000 1.125 16 I CB 0.354 38.169 38.000 -0.307 0.000 1.034 16 I HN 0.623 nan 8.210 nan 0.000 0.401 17 Q N 1.426 121.088 119.800 -0.229 0.000 2.295 17 Q HA 0.524 4.866 4.340 0.003 0.000 0.268 17 Q C -0.168 175.704 176.000 -0.213 0.000 1.010 17 Q CA 0.083 55.701 55.803 -0.308 0.000 0.856 17 Q CB 2.198 30.527 28.738 -0.681 0.000 1.349 17 Q HN 0.503 nan 8.270 nan 0.000 0.412 18 G N 1.703 110.420 108.800 -0.138 0.000 2.632 18 G HA2 -0.147 3.814 3.960 0.003 0.000 0.224 18 G HA3 -0.147 3.814 3.960 0.003 0.000 0.224 18 G C -0.910 173.960 174.900 -0.050 0.000 1.341 18 G CA -0.181 44.870 45.100 -0.081 0.000 0.880 18 G HN 1.016 nan 8.290 nan 0.000 0.566 19 S N -1.452 114.230 115.700 -0.029 0.000 2.603 19 S HA 0.565 5.037 4.470 0.003 0.000 0.274 19 S C 1.225 175.824 174.600 -0.002 0.000 1.168 19 S CA 0.171 58.363 58.200 -0.012 0.000 0.963 19 S CB 1.264 64.458 63.200 -0.011 0.000 1.078 19 S HN 1.081 nan 8.310 nan 0.000 0.477 20 L N 2.722 123.952 121.223 0.013 0.000 2.127 20 L HA -0.076 4.266 4.340 0.003 0.000 0.211 20 L C 1.645 178.526 176.870 0.018 0.000 1.089 20 L CA 1.169 56.022 54.840 0.021 0.000 0.757 20 L CB -0.362 41.723 42.059 0.043 0.000 0.899 20 L HN 0.631 nan 8.230 nan 0.000 0.434 21 D N -0.450 119.959 120.400 0.015 0.000 2.178 21 D HA -0.144 4.497 4.640 0.003 0.000 0.201 21 D C 2.324 178.628 176.300 0.007 0.000 0.980 21 D CA 1.664 55.672 54.000 0.013 0.000 0.842 21 D CB -0.028 40.778 40.800 0.010 0.000 0.948 21 D HN 0.376 nan 8.370 nan 0.000 0.472 22 S N -0.470 115.231 115.700 0.001 0.000 2.548 22 S HA 0.070 4.542 4.470 0.003 0.000 0.215 22 S C 1.003 175.598 174.600 -0.008 0.000 0.976 22 S CA -0.346 57.851 58.200 -0.004 0.000 0.908 22 S CB -0.205 62.990 63.200 -0.009 0.000 0.781 22 S HN 0.081 nan 8.310 nan 0.000 0.519 23 L N 2.192 123.410 121.223 -0.008 0.000 2.461 23 L HA 0.308 4.650 4.340 0.003 0.000 0.272 23 L C -2.207 174.658 176.870 -0.009 0.000 1.197 23 L CA -1.894 52.935 54.840 -0.017 0.000 0.836 23 L CB -0.277 41.773 42.059 -0.015 0.000 1.105 23 L HN 0.059 nan 8.230 nan 0.000 0.477 24 P HA -0.046 nan 4.420 nan 0.000 0.267 24 P C 0.248 177.567 177.300 0.031 0.000 1.200 24 P CA -0.116 62.986 63.100 0.003 0.000 0.772 24 P CB 0.499 32.194 31.700 -0.008 0.000 0.855 25 Q N 1.870 121.698 119.800 0.048 0.000 2.062 25 Q HA -0.287 4.054 4.340 0.003 0.000 0.209 25 Q C 1.278 177.340 176.000 0.104 0.000 0.996 25 Q CA 1.828 57.670 55.803 0.064 0.000 0.859 25 Q CB -0.038 28.734 28.738 0.057 0.000 0.920 25 Q HN 0.412 nan 8.270 nan 0.000 0.415 26 E N -0.352 119.937 120.200 0.149 0.000 2.150 26 E HA -0.108 4.243 4.350 0.003 0.000 0.193 26 E C 2.148 178.966 176.600 0.363 0.000 0.985 26 E CA 0.815 57.365 56.400 0.250 0.000 0.814 26 E CB -0.169 29.705 29.700 0.290 0.000 0.752 26 E HN 0.253 nan 8.360 nan 0.000 0.466 27 V N 1.335 121.355 119.914 0.177 0.000 2.307 27 V HA -0.233 3.889 4.120 0.003 0.000 0.245 27 V C 2.614 178.775 176.094 0.110 0.000 1.045 27 V CA 1.923 64.210 62.300 -0.021 0.000 1.024 27 V CB -0.546 31.119 31.823 -0.263 0.000 0.651 27 V HN 0.190 nan 8.190 nan 0.000 0.449 28 R N 0.419 120.965 120.500 0.077 0.000 2.096 28 R HA -0.219 4.123 4.340 0.003 0.000 0.240 28 R C 2.391 178.751 176.300 0.099 0.000 1.139 28 R CA 1.929 58.070 56.100 0.069 0.000 0.952 28 R CB -0.218 30.116 30.300 0.055 0.000 0.854 28 R HN 0.468 nan 8.270 nan 0.000 0.436 29 K N -0.522 119.963 120.400 0.142 0.000 2.097 29 K HA -0.172 4.150 4.320 0.003 0.000 0.206 29 K C 1.965 178.681 176.600 0.193 0.000 1.049 29 K CA 1.451 57.825 56.287 0.145 0.000 0.933 29 K CB -0.319 32.267 32.500 0.143 0.000 0.717 29 K HN 0.150 nan 8.250 nan 0.000 0.442 30 F N 1.825 121.841 119.950 0.111 0.000 2.102 30 F HA -0.213 4.316 4.527 0.002 0.000 0.298 30 F C 1.947 177.778 175.800 0.052 0.000 1.105 30 F CA 1.098 59.169 58.000 0.119 0.000 1.239 30 F CB -0.529 38.625 39.000 0.258 0.000 0.991 30 F HN -0.292 nan 8.300 nan 0.000 0.474 31 V N 0.668 120.525 119.914 -0.095 0.000 2.287 31 V HA -0.304 3.817 4.120 0.003 0.000 0.248 31 V C 2.344 178.294 176.094 -0.240 0.000 1.053 31 V CA 2.421 64.577 62.300 -0.240 0.000 1.027 31 V CB -0.743 31.016 31.823 -0.106 0.000 0.646 31 V HN 0.356 nan 8.190 nan 0.000 0.447 32 E N 0.100 120.228 120.200 -0.120 0.000 2.107 32 E HA -0.098 4.254 4.350 0.003 0.000 0.191 32 E C 2.332 178.859 176.600 -0.121 0.000 0.982 32 E CA 1.028 57.356 56.400 -0.120 0.000 0.809 32 E CB -0.455 29.258 29.700 0.021 0.000 0.756 32 E HN 0.649 nan 8.360 nan 0.000 0.459 33 G N 1.725 110.489 108.800 -0.059 0.000 2.440 33 G HA2 -0.262 3.699 3.960 0.003 0.000 0.218 33 G HA3 -0.262 3.699 3.960 0.003 0.000 0.218 33 G C 1.491 176.342 174.900 -0.081 0.000 1.154 33 G CA 0.624 45.708 45.100 -0.026 0.000 0.767 33 G HN 0.136 nan 8.290 nan 0.000 0.552 34 N N 0.855 119.446 118.700 -0.182 0.000 2.416 34 N HA 0.039 4.781 4.740 0.003 0.000 0.177 34 N C 2.457 177.825 175.510 -0.237 0.000 1.036 34 N CA 0.835 53.769 53.050 -0.193 0.000 0.901 34 N CB -0.067 38.233 38.487 -0.312 0.000 0.976 34 N HN 0.311 nan 8.380 nan 0.000 0.444 35 A N 1.217 123.795 122.820 -0.403 0.000 1.898 35 A HA -0.178 4.143 4.320 0.003 0.000 0.216 35 A C 2.163 179.480 177.584 -0.445 0.000 1.181 35 A CA 1.164 52.785 52.037 -0.694 0.000 0.620 35 A CB -0.575 17.488 19.000 -1.562 0.000 0.819 35 A HN 0.303 nan 8.150 nan 0.000 0.442 36 Q N -0.783 118.890 119.800 -0.213 0.000 2.084 36 Q HA -0.195 4.147 4.340 0.003 0.000 0.202 36 Q C 2.020 178.042 176.000 0.037 0.000 0.978 36 Q CA 1.835 57.669 55.803 0.052 0.000 0.844 36 Q CB -0.220 28.564 28.738 0.078 0.000 0.898 36 Q HN 0.592 nan 8.270 nan 0.000 0.426 37 L N -0.113 121.111 121.223 0.001 0.000 2.023 37 L HA -0.106 4.235 4.340 0.003 0.000 0.205 37 L C 2.104 178.986 176.870 0.021 0.000 1.073 37 L CA 1.800 56.658 54.840 0.030 0.000 0.745 37 L CB -0.679 41.416 42.059 0.060 0.000 0.900 37 L HN 0.304 nan 8.230 nan 0.000 0.435 38 C N -0.424 118.877 119.300 0.001 0.000 2.533 38 C HA 0.161 4.622 4.460 0.003 0.000 0.272 38 C C 0.859 175.855 174.990 0.010 0.000 1.371 38 C CA -0.328 58.703 59.018 0.022 0.000 1.758 38 C CB -0.654 27.108 27.740 0.036 0.000 1.972 38 C HN 0.696 nan 8.230 nan 0.000 0.522 39 Q N -0.711 119.099 119.800 0.017 0.000 2.463 39 Q HA -0.147 4.194 4.340 0.003 0.000 0.299 39 Q C -2.336 173.700 176.000 0.060 0.000 1.353 39 Q CA 0.698 56.553 55.803 0.086 0.000 0.828 39 Q CB -1.807 26.970 28.738 0.065 0.000 1.157 39 Q HN 0.469 nan 8.270 nan 0.000 0.436 40 P HA -0.041 nan 4.420 nan 0.000 0.269 40 P C 0.715 178.036 177.300 0.035 0.000 1.215 40 P CA 0.202 63.307 63.100 0.009 0.000 0.780 40 P CB 0.686 32.372 31.700 -0.023 0.000 0.898 41 E N 0.742 120.885 120.200 -0.096 0.000 2.107 41 E HA -0.109 4.242 4.350 0.003 0.000 0.191 41 E C -0.260 176.106 176.600 -0.390 0.000 0.982 41 E CA 1.000 57.214 56.400 -0.310 0.000 0.809 41 E CB 0.095 29.484 29.700 -0.518 0.000 0.756 41 E HN 0.425 nan 8.360 nan 0.000 0.459 42 Y N -0.975 119.346 120.300 0.036 0.000 2.609 42 Y HA 0.486 5.038 4.550 0.003 0.000 0.342 42 Y C -0.442 175.449 175.900 -0.015 0.000 1.058 42 Y CA -1.069 57.043 58.100 0.019 0.000 1.055 42 Y CB 1.521 39.962 38.460 -0.031 0.000 1.292 42 Y HN -0.168 nan 8.280 nan 0.000 0.476 43 I N 1.409 122.101 120.570 0.203 0.000 2.466 43 I HA 0.278 4.449 4.170 0.003 0.000 0.289 43 I C -1.191 174.953 176.117 0.044 0.000 1.026 43 I CA -0.582 60.758 61.300 0.066 0.000 1.078 43 I CB 1.812 39.857 38.000 0.074 0.000 1.249 43 I HN 0.641 nan 8.210 nan 0.000 0.429 44 H N 6.816 125.809 119.070 -0.128 0.000 2.638 44 H HA 0.545 5.103 4.556 0.002 0.000 0.317 44 H C -1.001 174.340 175.328 0.021 0.000 1.006 44 H CA -0.554 55.449 56.048 -0.075 0.000 1.222 44 H CB 1.067 30.736 29.762 -0.155 0.000 1.419 44 H HN 0.476 nan 8.280 nan 0.000 0.489 45 I N 6.031 126.596 120.570 -0.008 0.000 2.312 45 I HA 0.095 4.266 4.170 0.003 0.000 0.291 45 I C 0.103 176.285 176.117 0.109 0.000 1.031 45 I CA -0.528 60.811 61.300 0.064 0.000 1.293 45 I CB 0.510 38.506 38.000 -0.006 0.000 1.403 45 I HN 0.620 nan 8.210 nan 0.000 0.484 46 C N 4.978 124.433 119.300 0.259 0.000 2.644 46 C HA 0.046 4.507 4.460 0.003 0.000 0.417 46 C C 1.464 176.528 174.990 0.123 0.000 1.304 46 C CA -0.363 58.818 59.018 0.272 0.000 2.035 46 C CB -0.065 27.813 27.740 0.231 0.000 2.673 46 C HN 0.832 nan 8.230 nan 0.000 0.602 47 D N -0.268 120.196 120.400 0.107 0.000 2.407 47 D HA 0.191 4.833 4.640 0.003 0.000 0.208 47 D C 1.432 177.758 176.300 0.044 0.000 1.083 47 D CA 0.668 54.700 54.000 0.053 0.000 0.844 47 D CB -0.218 40.599 40.800 0.030 0.000 0.967 47 D HN 0.941 nan 8.370 nan 0.000 0.506 48 G N 0.475 109.307 108.800 0.053 0.000 2.162 48 G HA2 -0.297 3.665 3.960 0.003 0.000 0.260 48 G HA3 -0.297 3.665 3.960 0.003 0.000 0.260 48 G C 0.448 175.350 174.900 0.003 0.000 0.976 48 G CA 0.611 45.717 45.100 0.009 0.000 0.655 48 G HN 0.880 nan 8.290 nan 0.000 0.533 49 S N -0.645 115.080 115.700 0.041 0.000 2.603 49 S HA 0.522 4.994 4.470 0.003 0.000 0.268 49 S C 1.084 175.730 174.600 0.077 0.000 1.317 49 S CA 0.495 58.723 58.200 0.047 0.000 1.012 49 S CB 1.756 64.987 63.200 0.053 0.000 0.926 49 S HN 0.356 nan 8.310 nan 0.000 0.539 50 E N 1.018 121.268 120.200 0.084 0.000 2.077 50 E HA -0.182 4.170 4.350 0.003 0.000 0.193 50 E C 1.840 178.535 176.600 0.159 0.000 0.989 50 E CA 1.710 58.197 56.400 0.144 0.000 0.800 50 E CB -0.162 29.610 29.700 0.120 0.000 0.746 50 E HN 0.815 nan 8.360 nan 0.000 0.452 51 E N 0.942 121.207 120.200 0.109 0.000 2.058 51 E HA -0.247 4.105 4.350 0.003 0.000 0.194 51 E C 1.936 178.598 176.600 0.103 0.000 0.997 51 E CA 1.406 57.861 56.400 0.093 0.000 0.801 51 E CB -0.203 29.538 29.700 0.068 0.000 0.746 51 E HN 0.295 nan 8.360 nan 0.000 0.450 52 E N -0.252 120.020 120.200 0.120 0.000 2.058 52 E HA -0.283 4.068 4.350 0.003 0.000 0.194 52 E C 1.987 178.673 176.600 0.142 0.000 0.997 52 E CA 1.133 57.620 56.400 0.145 0.000 0.801 52 E CB -0.243 29.560 29.700 0.172 0.000 0.746 52 E HN 0.344 nan 8.360 nan 0.000 0.450 53 Y N 0.693 120.990 120.300 -0.005 0.000 2.114 53 Y HA -0.088 4.464 4.550 0.003 0.000 0.284 53 Y C 2.219 178.075 175.900 -0.074 0.000 1.143 53 Y CA 2.033 60.100 58.100 -0.056 0.000 1.135 53 Y CB -0.906 37.532 38.460 -0.037 0.000 0.980 53 Y HN 0.125 nan 8.280 nan 0.000 0.499 54 G N -0.323 108.465 108.800 -0.021 0.000 2.422 54 G HA2 -0.220 3.742 3.960 0.003 0.000 0.218 54 G HA3 -0.220 3.742 3.960 0.003 0.000 0.218 54 G C 1.841 176.687 174.900 -0.091 0.000 1.146 54 G CA 0.723 45.762 45.100 -0.100 0.000 0.769 54 G HN 0.353 nan 8.290 nan 0.000 0.547 55 R N -0.898 119.589 120.500 -0.022 0.000 2.090 55 R HA 0.084 4.425 4.340 0.003 0.000 0.228 55 R C 2.407 178.695 176.300 -0.020 0.000 1.110 55 R CA 0.634 56.735 56.100 0.002 0.000 0.973 55 R CB -0.431 29.890 30.300 0.035 0.000 0.869 55 R HN 0.303 nan 8.270 nan 0.000 0.440 56 L N 1.124 122.312 121.223 -0.059 0.000 2.046 56 L HA -0.129 4.213 4.340 0.003 0.000 0.208 56 L C 1.943 178.703 176.870 -0.183 0.000 1.077 56 L CA 1.601 56.395 54.840 -0.077 0.000 0.747 56 L CB -0.434 41.548 42.059 -0.129 0.000 0.896 56 L HN 0.142 nan 8.230 nan 0.000 0.432 57 L N -1.046 119.928 121.223 -0.415 0.000 2.017 57 L HA -0.182 4.160 4.340 0.003 0.000 0.208 57 L C 2.582 179.157 176.870 -0.491 0.000 1.073 57 L CA 1.277 55.665 54.840 -0.754 0.000 0.745 57 L CB -0.856 40.337 42.059 -1.444 0.000 0.894 57 L HN 0.317 nan 8.230 nan 0.000 0.432 58 A N -1.373 121.315 122.820 -0.220 0.000 2.015 58 A HA -0.249 4.073 4.320 0.003 0.000 0.219 58 A C 2.228 179.856 177.584 0.073 0.000 1.163 58 A CA 1.401 53.452 52.037 0.022 0.000 0.646 58 A CB -0.896 18.158 19.000 0.090 0.000 0.806 58 A HN 0.545 nan 8.150 nan 0.000 0.448 59 H N -0.599 118.443 119.070 -0.046 0.000 2.293 59 H HA -0.079 4.478 4.556 0.002 0.000 0.300 59 H C 2.013 177.340 175.328 -0.002 0.000 1.082 59 H CA 1.867 57.909 56.048 -0.010 0.000 1.308 59 H CB -0.157 29.600 29.762 -0.008 0.000 1.375 59 H HN 0.445 nan 8.280 nan 0.000 0.495 60 M N 0.495 119.983 119.600 -0.187 0.000 2.202 60 M HA -0.214 4.268 4.480 0.003 0.000 0.262 60 M C 2.617 178.873 176.300 -0.074 0.000 1.063 60 M CA 1.580 56.758 55.300 -0.204 0.000 1.097 60 M CB -0.235 32.292 32.600 -0.122 0.000 1.382 60 M HN 0.438 nan 8.290 nan 0.000 0.413 61 Q N 0.627 120.432 119.800 0.009 0.000 2.046 61 Q HA -0.256 4.086 4.340 0.003 0.000 0.200 61 Q C 1.844 177.894 176.000 0.083 0.000 0.975 61 Q CA 1.933 57.815 55.803 0.131 0.000 0.836 61 Q CB -0.009 28.897 28.738 0.280 0.000 0.896 61 Q HN 0.403 nan 8.270 nan 0.000 0.428 62 E N 0.767 121.003 120.200 0.060 0.000 2.153 62 E HA -0.201 4.151 4.350 0.003 0.000 0.194 62 E C 1.418 178.030 176.600 0.021 0.000 0.988 62 E CA 1.694 58.129 56.400 0.057 0.000 0.811 62 E CB -0.033 29.717 29.700 0.085 0.000 0.746 62 E HN 0.440 nan 8.360 nan 0.000 0.466 63 E N -0.886 119.286 120.200 -0.046 0.000 2.358 63 E HA 0.015 4.366 4.350 0.003 0.000 0.195 63 E C 1.005 177.599 176.600 -0.011 0.000 1.010 63 E CA 0.594 56.957 56.400 -0.060 0.000 0.856 63 E CB 0.053 29.644 29.700 -0.181 0.000 0.795 63 E HN 0.469 nan 8.360 nan 0.000 0.504 64 G N 0.996 109.807 108.800 0.018 0.000 2.132 64 G HA2 -0.267 3.695 3.960 0.003 0.000 0.234 64 G HA3 -0.267 3.695 3.960 0.003 0.000 0.234 64 G C 0.961 175.903 174.900 0.070 0.000 0.989 64 G CA 0.375 45.507 45.100 0.053 0.000 0.676 64 G HN 0.237 nan 8.290 nan 0.000 0.522 65 V N 0.486 120.431 119.914 0.052 0.000 2.788 65 V HA 0.297 4.419 4.120 0.003 0.000 0.251 65 V C 1.439 177.636 176.094 0.172 0.000 1.068 65 V CA 2.013 64.366 62.300 0.088 0.000 1.090 65 V CB -0.312 31.517 31.823 0.011 0.000 0.710 65 V HN 0.831 nan 8.190 nan 0.000 0.467 66 I N -2.801 117.872 120.570 0.172 0.000 2.994 66 I HA 0.625 4.797 4.170 0.003 0.000 0.306 66 I C -0.810 175.479 176.117 0.287 0.000 1.195 66 I CA -1.179 60.278 61.300 0.263 0.000 1.001 66 I CB 2.421 40.599 38.000 0.298 0.000 1.244 66 I HN -0.217 nan 8.210 nan 0.000 0.437 67 R N 2.204 122.900 120.500 0.327 0.000 2.637 67 R HA 0.476 4.818 4.340 0.003 0.000 0.291 67 R C -0.896 175.577 176.300 0.290 0.000 0.963 67 R CA -1.014 55.246 56.100 0.267 0.000 0.901 67 R CB 2.470 32.867 30.300 0.163 0.000 1.160 67 R HN 0.566 nan 8.270 nan 0.000 0.457 68 K N 2.737 123.193 120.400 0.092 0.000 2.249 68 K HA 0.214 4.536 4.320 0.003 0.000 0.280 68 K C -0.667 175.790 176.600 -0.239 0.000 1.033 68 K CA -0.283 55.772 56.287 -0.387 0.000 0.946 68 K CB 0.623 32.759 32.500 -0.608 0.000 1.005 68 K HN 0.435 nan 8.250 nan 0.000 0.469 69 L N 6.636 127.698 121.223 -0.268 0.000 2.282 69 L HA 0.174 4.515 4.340 0.003 0.000 0.287 69 L C 1.363 178.098 176.870 -0.225 0.000 1.075 69 L CA -0.193 54.566 54.840 -0.135 0.000 0.839 69 L CB 0.727 42.828 42.059 0.069 0.000 1.219 69 L HN 0.731 nan 8.230 nan 0.000 0.434 70 K N 2.132 122.394 120.400 -0.230 0.000 2.439 70 K HA -0.149 4.172 4.320 0.003 0.000 0.197 70 K C 1.615 178.054 176.600 -0.268 0.000 1.041 70 K CA 0.915 57.070 56.287 -0.220 0.000 0.970 70 K CB 0.124 32.528 32.500 -0.160 0.000 0.773 70 K HN 0.392 nan 8.250 nan 0.000 0.479 71 K N -0.065 120.065 120.400 -0.449 0.000 2.288 71 K HA -0.038 4.284 4.320 0.003 0.000 0.201 71 K C -0.410 175.854 176.600 -0.559 0.000 1.048 71 K CA 0.670 56.594 56.287 -0.605 0.000 0.956 71 K CB 0.128 32.071 32.500 -0.927 0.000 0.746 71 K HN 0.117 nan 8.250 nan 0.000 0.461 72 Y N -0.217 120.046 120.300 -0.062 0.000 2.621 72 Y HA 0.228 4.780 4.550 0.002 0.000 0.334 72 Y C -0.438 175.438 175.900 -0.041 0.000 1.074 72 Y CA -2.372 55.710 58.100 -0.030 0.000 1.149 72 Y CB 0.527 38.996 38.460 0.015 0.000 1.302 72 Y HN -0.141 nan 8.280 nan 0.000 0.501 73 D N 1.518 122.027 120.400 0.181 0.000 2.352 73 D HA 0.057 4.698 4.640 0.003 0.000 0.245 73 D C -0.076 176.289 176.300 0.109 0.000 1.224 73 D CA 0.227 54.289 54.000 0.103 0.000 0.879 73 D CB -0.348 40.513 40.800 0.101 0.000 1.057 73 D HN 0.615 nan 8.370 nan 0.000 0.491 74 N N 2.686 121.412 118.700 0.044 0.000 2.714 74 N HA -0.210 4.531 4.740 0.003 0.000 0.253 74 N C -1.647 173.929 175.510 0.109 0.000 1.024 74 N CA 0.529 53.636 53.050 0.094 0.000 0.726 74 N CB -1.394 37.239 38.487 0.244 0.000 0.908 74 N HN 0.309 nan 8.380 nan 0.000 0.542 75 C N 0.137 119.355 119.300 -0.137 0.000 2.614 75 C HA 0.837 5.299 4.460 0.003 0.000 0.320 75 C C -0.276 174.534 174.990 -0.300 0.000 1.200 75 C CA -0.595 58.467 59.018 0.073 0.000 1.700 75 C CB 0.684 28.645 27.740 0.367 0.000 2.275 75 C HN 0.559 nan 8.230 nan 0.000 0.492 76 W N 1.250 122.751 121.300 0.335 0.000 3.083 76 W HA 0.701 5.363 4.660 0.002 0.000 0.333 76 W C -1.015 175.726 176.519 0.371 0.000 1.217 76 W CA -0.656 56.853 57.345 0.274 0.000 1.170 76 W CB 1.053 30.619 29.460 0.177 0.000 1.437 76 W HN 0.359 nan 8.180 nan 0.000 0.557 77 L N 2.524 124.064 121.223 0.528 0.000 2.406 77 L HA 0.905 5.246 4.340 0.003 0.000 0.272 77 L C -0.824 176.277 176.870 0.386 0.000 0.980 77 L CA -0.785 54.318 54.840 0.439 0.000 0.831 77 L CB 1.260 43.503 42.059 0.306 0.000 1.253 77 L HN 0.524 nan 8.230 nan 0.000 0.406 78 A N 6.029 129.080 122.820 0.385 0.000 2.317 78 A HA 0.806 5.127 4.320 0.003 0.000 0.327 78 A C -1.247 176.433 177.584 0.160 0.000 1.178 78 A CA -0.523 51.699 52.037 0.308 0.000 0.817 78 A CB 0.747 19.991 19.000 0.406 0.000 1.189 78 A HN 0.712 nan 8.150 nan 0.000 0.489 79 L N 2.905 124.191 121.223 0.105 0.000 2.305 79 L HA 0.470 4.811 4.340 0.003 0.000 0.284 79 L C 0.756 177.531 176.870 -0.158 0.000 1.013 79 L CA -0.595 54.265 54.840 0.034 0.000 0.819 79 L CB 1.885 43.998 42.059 0.090 0.000 1.227 79 L HN 0.922 nan 8.230 nan 0.000 0.417 80 T N -2.070 112.222 114.554 -0.437 0.000 2.881 80 T HA 0.189 4.541 4.350 0.003 0.000 0.278 80 T C -0.017 174.462 174.700 -0.369 0.000 0.982 80 T CA -0.847 60.660 62.100 -0.987 0.000 0.989 80 T CB 1.665 69.591 68.868 -1.570 0.000 1.058 80 T HN 0.474 nan 8.240 nan 0.000 0.529 81 D N 1.846 122.073 120.400 -0.288 0.000 2.493 81 D HA 0.071 4.713 4.640 0.003 0.000 0.240 81 D C -1.093 175.194 176.300 -0.022 0.000 1.142 81 D CA -1.828 52.169 54.000 -0.004 0.000 0.872 81 D CB 1.263 42.181 40.800 0.196 0.000 1.173 81 D HN 0.306 nan 8.370 nan 0.000 0.467 82 P HA -0.100 nan 4.420 nan 0.000 0.228 82 P C 0.774 178.135 177.300 0.103 0.000 1.151 82 P CA 0.745 63.950 63.100 0.175 0.000 0.770 82 P CB 0.223 32.013 31.700 0.149 0.000 0.786 83 R N -0.488 120.051 120.500 0.064 0.000 2.299 83 R HA 0.044 4.386 4.340 0.003 0.000 0.197 83 R C 0.319 176.642 176.300 0.038 0.000 0.971 83 R CA 0.407 56.540 56.100 0.055 0.000 1.030 83 R CB -0.113 30.227 30.300 0.067 0.000 0.932 83 R HN 0.081 nan 8.270 nan 0.000 0.477 84 D N 0.274 120.682 120.400 0.013 0.000 2.443 84 D HA 0.071 4.712 4.640 0.003 0.000 0.281 84 D C 0.321 176.550 176.300 -0.119 0.000 1.210 84 D CA -0.303 53.719 54.000 0.038 0.000 0.875 84 D CB 1.144 42.095 40.800 0.251 0.000 1.125 84 D HN -0.036 nan 8.370 nan 0.000 0.503 85 V N -0.028 119.728 119.914 -0.263 0.000 3.382 85 V HA 0.867 4.989 4.120 0.003 0.000 0.296 85 V C 0.484 176.073 176.094 -0.843 0.000 1.529 85 V CA 0.438 62.413 62.300 -0.543 0.000 1.048 85 V CB -0.101 31.237 31.823 -0.808 0.000 0.878 85 V HN 0.411 nan 8.190 nan 0.000 0.442 86 A N 0.106 122.355 122.820 -0.951 0.000 2.511 86 A HA 0.731 5.052 4.320 0.003 0.000 0.293 86 A C -0.642 176.560 177.584 -0.637 0.000 1.098 86 A CA -1.042 50.276 52.037 -1.197 0.000 0.643 86 A CB 0.823 19.540 19.000 -0.472 0.000 1.302 86 A HN 0.232 nan 8.150 nan 0.000 0.446 87 R N -0.606 119.764 120.500 -0.216 0.000 2.738 87 R HA 0.474 4.815 4.340 0.003 0.000 0.268 87 R C -0.905 175.386 176.300 -0.015 0.000 1.062 87 R CA 0.305 56.450 56.100 0.075 0.000 1.158 87 R CB 0.234 30.642 30.300 0.181 0.000 1.046 87 R HN 0.511 nan 8.270 nan 0.000 0.493 88 I N 1.950 122.544 120.570 0.039 0.000 2.495 88 I HA 0.093 4.265 4.170 0.003 0.000 0.277 88 I C 0.673 176.804 176.117 0.023 0.000 1.045 88 I CA -0.181 61.118 61.300 -0.002 0.000 1.135 88 I CB 1.663 39.676 38.000 0.022 0.000 1.241 88 I HN 0.656 nan 8.210 nan 0.000 0.469 89 E N 2.208 122.395 120.200 -0.022 0.000 2.110 89 E HA -0.192 4.159 4.350 0.003 0.000 0.193 89 E C 1.998 178.624 176.600 0.044 0.000 0.988 89 E CA 1.652 58.059 56.400 0.011 0.000 0.804 89 E CB 0.102 29.814 29.700 0.020 0.000 0.745 89 E HN 0.750 nan 8.360 nan 0.000 0.458 90 S N 0.525 116.244 115.700 0.031 0.000 2.507 90 S HA -0.055 4.416 4.470 0.003 0.000 0.235 90 S C 1.388 176.032 174.600 0.074 0.000 0.988 90 S CA 0.711 58.944 58.200 0.054 0.000 0.944 90 S CB 0.039 63.263 63.200 0.040 0.000 0.762 90 S HN 0.090 nan 8.310 nan 0.000 0.526 91 K N 0.920 121.372 120.400 0.086 0.000 2.537 91 K HA 0.228 4.549 4.320 0.003 0.000 0.206 91 K C -0.778 175.914 176.600 0.153 0.000 1.041 91 K CA -0.059 56.298 56.287 0.116 0.000 1.090 91 K CB 1.100 33.669 32.500 0.115 0.000 0.833 91 K HN 0.187 nan 8.250 nan 0.000 0.493 92 T N 1.643 116.287 114.554 0.150 0.000 2.786 92 T HA 0.390 4.741 4.350 0.003 0.000 0.283 92 T C -0.557 174.258 174.700 0.193 0.000 0.992 92 T CA -0.680 61.543 62.100 0.205 0.000 0.954 92 T CB 1.546 70.529 68.868 0.192 0.000 0.934 92 T HN 0.028 nan 8.240 nan 0.000 0.440 93 V N 1.336 121.395 119.914 0.241 0.000 3.007 93 V HA 0.772 4.894 4.120 0.003 0.000 0.311 93 V C -1.065 175.166 176.094 0.228 0.000 1.120 93 V CA -1.200 61.207 62.300 0.179 0.000 0.980 93 V CB 1.957 33.848 31.823 0.113 0.000 1.033 93 V HN 0.828 nan 8.190 nan 0.000 0.429 94 I N 3.106 123.764 120.570 0.146 0.000 2.465 94 I HA 0.519 4.691 4.170 0.003 0.000 0.291 94 I C -1.194 174.961 176.117 0.065 0.000 1.014 94 I CA -0.638 60.744 61.300 0.137 0.000 1.093 94 I CB 2.070 40.158 38.000 0.147 0.000 1.267 94 I HN 0.491 nan 8.210 nan 0.000 0.431 95 I N 5.577 126.137 120.570 -0.017 0.000 2.321 95 I HA 0.405 4.577 4.170 0.003 0.000 0.291 95 I C 0.350 176.522 176.117 0.092 0.000 0.998 95 I CA 0.153 61.403 61.300 -0.084 0.000 1.227 95 I CB 1.570 39.443 38.000 -0.212 0.000 1.368 95 I HN 0.623 nan 8.210 nan 0.000 0.466 96 T N 1.031 115.758 114.554 0.288 0.000 2.864 96 T HA 0.311 4.662 4.350 0.003 0.000 0.299 96 T C 0.445 175.389 174.700 0.407 0.000 1.166 96 T CA -0.731 61.557 62.100 0.313 0.000 1.007 96 T CB 1.528 70.565 68.868 0.281 0.000 1.219 96 T HN 0.558 nan 8.240 nan 0.000 0.506 97 Q N 0.035 119.976 119.800 0.235 0.000 2.084 97 Q HA -0.067 4.274 4.340 0.003 0.000 0.202 97 Q C -0.105 176.034 176.000 0.232 0.000 0.978 97 Q CA 1.289 57.217 55.803 0.209 0.000 0.844 97 Q CB 0.188 28.990 28.738 0.107 0.000 0.898 97 Q HN 0.626 nan 8.270 nan 0.000 0.426 98 E N 0.173 120.437 120.200 0.106 0.000 2.187 98 E HA 0.028 4.380 4.350 0.003 0.000 0.268 98 E C -0.306 176.040 176.600 -0.423 0.000 0.896 98 E CA -0.256 56.078 56.400 -0.110 0.000 0.766 98 E CB 1.683 31.323 29.700 -0.100 0.000 1.142 98 E HN 0.309 nan 8.360 nan 0.000 0.408 99 Q N 3.053 122.217 119.800 -1.060 0.000 2.096 99 Q HA -0.211 4.130 4.340 0.003 0.000 0.204 99 Q C 1.847 177.442 176.000 -0.674 0.000 0.982 99 Q CA 1.690 56.480 55.803 -1.687 0.000 0.850 99 Q CB 0.115 27.846 28.738 -1.679 0.000 0.901 99 Q HN 0.415 nan 8.270 nan 0.000 0.422 100 R N -0.008 120.244 120.500 -0.414 0.000 2.241 100 R HA -0.135 4.207 4.340 0.003 0.000 0.224 100 R C 0.988 177.208 176.300 -0.134 0.000 1.101 100 R CA 1.489 57.455 56.100 -0.223 0.000 0.995 100 R CB 0.059 30.260 30.300 -0.164 0.000 0.870 100 R HN 0.365 nan 8.270 nan 0.000 0.463 101 D N -0.771 119.557 120.400 -0.120 0.000 2.224 101 D HA -0.077 4.565 4.640 0.003 0.000 0.205 101 D C 1.225 177.553 176.300 0.047 0.000 0.965 101 D CA 1.269 55.260 54.000 -0.016 0.000 0.852 101 D CB 0.193 40.996 40.800 0.006 0.000 0.947 101 D HN 0.236 nan 8.370 nan 0.000 0.494 102 T N -0.121 114.441 114.554 0.014 0.000 2.983 102 T HA 0.087 4.439 4.350 0.003 0.000 0.250 102 T C 0.925 175.651 174.700 0.045 0.000 1.037 102 T CA 0.345 62.505 62.100 0.100 0.000 1.142 102 T CB 0.673 69.681 68.868 0.233 0.000 0.876 102 T HN 0.027 nan 8.240 nan 0.000 0.455 103 V N -0.939 118.961 119.914 -0.023 0.000 3.007 103 V HA 0.672 4.793 4.120 0.003 0.000 0.311 103 V C -3.297 172.748 176.094 -0.082 0.000 1.120 103 V CA -3.280 58.995 62.300 -0.041 0.000 0.980 103 V CB 1.954 33.777 31.823 -0.001 0.000 1.033 103 V HN -0.142 nan 8.190 nan 0.000 0.429 104 P HA 0.336 nan 4.420 nan 0.000 0.272 104 P C -0.677 176.568 177.300 -0.092 0.000 1.223 104 P CA -0.227 62.818 63.100 -0.092 0.000 0.784 104 P CB 0.324 31.968 31.700 -0.093 0.000 0.923 105 I N 3.440 123.953 120.570 -0.096 0.000 2.337 105 I HA 0.213 4.385 4.170 0.003 0.000 0.291 105 I C -1.864 174.209 176.117 -0.074 0.000 1.046 105 I CA -2.925 58.323 61.300 -0.087 0.000 1.324 105 I CB -0.142 37.803 38.000 -0.092 0.000 1.409 105 I HN 0.206 nan 8.210 nan 0.000 0.494 106 P HA 0.239 nan 4.420 nan 0.000 0.276 106 P C 0.478 177.745 177.300 -0.055 0.000 1.252 106 P CA -0.533 62.525 63.100 -0.070 0.000 0.802 106 P CB 1.309 32.971 31.700 -0.064 0.000 1.035 107 K N -0.503 119.864 120.400 -0.055 0.000 2.147 107 K HA -0.003 4.318 4.320 0.003 0.000 0.205 107 K C 0.998 177.581 176.600 -0.029 0.000 1.049 107 K CA 1.299 57.561 56.287 -0.041 0.000 0.936 107 K CB -0.067 32.410 32.500 -0.040 0.000 0.722 107 K HN 0.417 nan 8.250 nan 0.000 0.446 108 S N -1.195 114.489 115.700 -0.026 0.000 2.536 108 S HA 0.530 5.002 4.470 0.003 0.000 0.271 108 S C -0.364 174.231 174.600 -0.008 0.000 1.134 108 S CA -0.060 58.132 58.200 -0.014 0.000 0.897 108 S CB 1.571 64.766 63.200 -0.009 0.000 1.094 108 S HN 0.558 nan 8.310 nan 0.000 0.473 109 G N 3.471 112.272 108.800 0.002 0.000 2.642 109 G HA2 -0.143 3.819 3.960 0.003 0.000 0.231 109 G HA3 -0.143 3.819 3.960 0.003 0.000 0.231 109 G C -0.933 173.975 174.900 0.015 0.000 1.338 109 G CA -0.258 44.849 45.100 0.012 0.000 0.883 109 G HN 0.931 nan 8.290 nan 0.000 0.570 110 Q N -0.443 119.374 119.800 0.027 0.000 2.227 110 Q HA 0.559 4.900 4.340 0.003 0.000 0.245 110 Q C 0.509 176.526 176.000 0.027 0.000 0.926 110 Q CA -0.197 55.629 55.803 0.039 0.000 0.895 110 Q CB 1.696 30.471 28.738 0.062 0.000 1.230 110 Q HN 0.717 nan 8.270 nan 0.000 0.450 111 S N 0.582 116.299 115.700 0.029 0.000 2.560 111 S HA -0.062 4.410 4.470 0.003 0.000 0.284 111 S C 0.566 175.181 174.600 0.024 0.000 1.327 111 S CA 0.189 58.395 58.200 0.010 0.000 1.055 111 S CB 0.418 63.624 63.200 0.011 0.000 0.868 111 S HN 0.556 nan 8.310 nan 0.000 0.506 112 Q N 3.098 122.904 119.800 0.010 0.000 2.246 112 Q HA 0.280 4.622 4.340 0.003 0.000 0.202 112 Q C 0.331 176.350 176.000 0.032 0.000 0.883 112 Q CA 0.146 55.971 55.803 0.037 0.000 0.952 112 Q CB 0.152 28.939 28.738 0.082 0.000 1.078 112 Q HN 0.661 nan 8.270 nan 0.000 0.493 113 L N -0.627 120.602 121.223 0.010 0.000 3.014 113 L HA 0.403 4.744 4.340 0.003 0.000 0.263 113 L C 0.502 177.417 176.870 0.074 0.000 1.207 113 L CA -0.370 54.478 54.840 0.012 0.000 1.017 113 L CB 1.029 43.030 42.059 -0.096 0.000 1.360 113 L HN 0.161 nan 8.230 nan 0.000 0.560 114 G N 0.327 109.164 108.800 0.062 0.000 2.369 114 G HA2 0.140 4.101 3.960 0.003 0.000 0.293 114 G HA3 0.140 4.101 3.960 0.003 0.000 0.293 114 G C -1.718 173.241 174.900 0.098 0.000 1.301 114 G CA -0.957 44.189 45.100 0.078 0.000 0.913 114 G HN -0.008 nan 8.290 nan 0.000 0.540 115 R N -0.758 119.818 120.500 0.127 0.000 2.510 115 R HA 0.496 4.837 4.340 0.003 0.000 0.294 115 R C -1.480 174.952 176.300 0.220 0.000 1.056 115 R CA -0.738 55.458 56.100 0.160 0.000 0.918 115 R CB 1.309 31.683 30.300 0.123 0.000 1.187 115 R HN 0.766 nan 8.270 nan 0.000 0.437 116 W N 6.541 127.874 121.300 0.054 0.000 2.438 116 W HA 0.514 5.175 4.660 0.002 0.000 0.324 116 W C -1.213 175.349 176.519 0.071 0.000 1.119 116 W CA -0.857 56.522 57.345 0.057 0.000 1.221 116 W CB 1.250 30.736 29.460 0.043 0.000 1.253 116 W HN 0.473 nan 8.180 nan 0.000 0.555 117 M N 5.947 125.112 119.600 -0.724 0.000 2.393 117 M HA 0.339 4.821 4.480 0.003 0.000 0.299 117 M C -0.121 175.394 176.300 -1.310 0.000 1.103 117 M CA -0.572 54.234 55.300 -0.823 0.000 0.910 117 M CB 1.662 34.103 32.600 -0.264 0.000 1.659 117 M HN 0.575 nan 8.290 nan 0.000 0.445 118 S N 2.656 117.599 115.700 -1.262 0.000 2.584 118 S HA 0.144 4.616 4.470 0.003 0.000 0.270 118 S C 0.550 175.005 174.600 -0.242 0.000 1.346 118 S CA -0.105 57.657 58.200 -0.730 0.000 1.018 118 S CB 0.783 63.768 63.200 -0.358 0.000 0.899 118 S HN 0.880 nan 8.310 nan 0.000 0.542 119 E N 1.207 121.368 120.200 -0.066 0.000 2.085 119 E HA -0.243 4.109 4.350 0.003 0.000 0.194 119 E C 2.120 178.746 176.600 0.043 0.000 0.994 119 E CA 1.747 58.163 56.400 0.027 0.000 0.801 119 E CB -0.222 29.506 29.700 0.047 0.000 0.743 119 E HN 0.976 nan 8.360 nan 0.000 0.453 120 E N 1.133 121.341 120.200 0.014 0.000 2.072 120 E HA -0.220 4.132 4.350 0.003 0.000 0.191 120 E C 1.360 177.958 176.600 -0.003 0.000 0.985 120 E CA 1.461 57.867 56.400 0.011 0.000 0.801 120 E CB -0.105 29.605 29.700 0.016 0.000 0.750 120 E HN 0.091 nan 8.360 nan 0.000 0.452 121 D N 0.207 120.592 120.400 -0.025 0.000 2.144 121 D HA -0.122 4.520 4.640 0.003 0.000 0.200 121 D C 1.568 177.872 176.300 0.007 0.000 0.978 121 D CA 0.779 54.763 54.000 -0.026 0.000 0.833 121 D CB -0.380 40.382 40.800 -0.063 0.000 0.961 121 D HN 0.213 nan 8.370 nan 0.000 0.470 122 F N 1.639 121.541 119.950 -0.080 0.000 2.171 122 F HA -0.137 4.391 4.527 0.003 0.000 0.300 122 F C 2.216 178.032 175.800 0.026 0.000 1.090 122 F CA 1.165 59.148 58.000 -0.029 0.000 1.293 122 F CB 0.013 38.980 39.000 -0.056 0.000 1.013 122 F HN -0.206 nan 8.300 nan 0.000 0.486 123 E N 0.682 120.830 120.200 -0.087 0.000 2.085 123 E HA -0.203 4.149 4.350 0.003 0.000 0.194 123 E C 2.124 178.660 176.600 -0.108 0.000 0.994 123 E CA 1.691 58.018 56.400 -0.122 0.000 0.801 123 E CB -0.184 29.499 29.700 -0.030 0.000 0.743 123 E HN 0.385 nan 8.360 nan 0.000 0.453 124 K N -0.399 119.948 120.400 -0.088 0.000 2.057 124 K HA -0.073 4.248 4.320 0.003 0.000 0.207 124 K C 2.143 178.670 176.600 -0.122 0.000 1.049 124 K CA 1.092 57.334 56.287 -0.075 0.000 0.931 124 K CB -0.186 32.283 32.500 -0.051 0.000 0.714 124 K HN 0.151 nan 8.250 nan 0.000 0.440 125 A N 1.106 123.819 122.820 -0.179 0.000 1.902 125 A HA -0.176 4.145 4.320 0.003 0.000 0.217 125 A C 2.006 179.427 177.584 -0.272 0.000 1.181 125 A CA 1.181 53.095 52.037 -0.206 0.000 0.623 125 A CB -0.678 18.226 19.000 -0.160 0.000 0.818 125 A HN 0.358 nan 8.150 nan 0.000 0.443 126 F N 1.452 121.048 119.950 -0.590 0.000 2.102 126 F HA -0.178 4.351 4.527 0.002 0.000 0.298 126 F C 1.911 177.593 175.800 -0.197 0.000 1.105 126 F CA 1.997 59.739 58.000 -0.430 0.000 1.239 126 F CB -0.197 38.407 39.000 -0.659 0.000 0.991 126 F HN 0.200 nan 8.300 nan 0.000 0.474 127 N N 0.693 119.367 118.700 -0.045 0.000 2.381 127 N HA -0.085 4.657 4.740 0.003 0.000 0.182 127 N C 1.654 177.055 175.510 -0.182 0.000 1.025 127 N CA 1.143 54.142 53.050 -0.085 0.000 0.888 127 N CB -0.574 37.911 38.487 -0.004 0.000 0.965 127 N HN 0.409 nan 8.380 nan 0.000 0.438 128 A N -0.040 122.650 122.820 -0.217 0.000 2.238 128 A HA 0.143 4.465 4.320 0.003 0.000 0.208 128 A C 1.978 179.339 177.584 -0.373 0.000 1.177 128 A CA 0.384 52.283 52.037 -0.230 0.000 0.804 128 A CB 0.144 19.038 19.000 -0.178 0.000 0.823 128 A HN 0.157 nan 8.150 nan 0.000 0.482 129 R N -2.833 117.318 120.500 -0.580 0.000 2.610 129 R HA 0.303 4.644 4.340 0.003 0.000 0.171 129 R C 1.273 176.984 176.300 -0.982 0.000 0.892 129 R CA 0.434 55.850 56.100 -1.140 0.000 1.086 129 R CB -0.166 29.029 30.300 -1.842 0.000 1.320 129 R HN 0.393 nan 8.270 nan 0.000 0.582 130 F N 1.865 121.358 119.950 -0.762 0.000 2.234 130 F HA 0.114 4.642 4.527 0.002 0.000 0.296 130 F C -1.365 174.251 175.800 -0.307 0.000 1.089 130 F CA -0.162 57.524 58.000 -0.524 0.000 1.343 130 F CB -0.802 37.684 39.000 -0.857 0.000 1.040 130 F HN -0.178 nan 8.300 nan 0.000 0.498 131 P HA 0.107 nan 4.420 nan 0.000 0.262 131 P C 0.648 177.918 177.300 -0.050 0.000 1.199 131 P CA 1.487 64.545 63.100 -0.071 0.000 0.763 131 P CB 0.286 31.942 31.700 -0.073 0.000 0.790 132 G N 2.918 111.709 108.800 -0.015 0.000 2.184 132 G HA2 -0.388 3.574 3.960 0.003 0.000 0.264 132 G HA3 -0.388 3.574 3.960 0.003 0.000 0.264 132 G C 1.177 176.070 174.900 -0.012 0.000 0.975 132 G CA 0.276 45.370 45.100 -0.011 0.000 0.642 132 G HN 0.678 nan 8.290 nan 0.000 0.536 133 C N -0.958 118.339 119.300 -0.005 0.000 2.432 133 C HA 0.424 4.886 4.460 0.003 0.000 0.282 133 C C 2.392 177.365 174.990 -0.028 0.000 1.388 133 C CA 1.501 60.516 59.018 -0.005 0.000 1.777 133 C CB -0.729 27.034 27.740 0.038 0.000 1.882 133 C HN 0.482 nan 8.230 nan 0.000 0.520 134 M N 0.273 119.865 119.600 -0.013 0.000 2.419 134 M HA 0.200 4.682 4.480 0.003 0.000 0.252 134 M C 0.467 176.752 176.300 -0.026 0.000 1.143 134 M CA -0.159 55.127 55.300 -0.024 0.000 0.985 134 M CB -0.148 32.444 32.600 -0.014 0.000 1.489 134 M HN 0.100 nan 8.290 nan 0.000 0.484 135 K N 1.253 121.639 120.400 -0.024 0.000 2.511 135 K HA 0.104 4.426 4.320 0.003 0.000 0.280 135 K C 1.128 177.705 176.600 -0.039 0.000 1.008 135 K CA 1.517 57.787 56.287 -0.029 0.000 1.050 135 K CB -0.002 32.483 32.500 -0.025 0.000 0.889 135 K HN 0.447 nan 8.250 nan 0.000 0.484 136 G N 3.106 111.872 108.800 -0.058 0.000 2.184 136 G HA2 -0.302 3.659 3.960 0.003 0.000 0.264 136 G HA3 -0.302 3.659 3.960 0.003 0.000 0.264 136 G C -0.038 174.838 174.900 -0.040 0.000 0.975 136 G CA 0.526 45.590 45.100 -0.060 0.000 0.642 136 G HN 0.597 nan 8.290 nan 0.000 0.536 137 R N -0.706 119.772 120.500 -0.036 0.000 2.939 137 R HA 0.657 4.998 4.340 0.003 0.000 0.254 137 R C -0.629 175.668 176.300 -0.005 0.000 1.123 137 R CA -0.559 55.542 56.100 0.001 0.000 1.020 137 R CB 0.994 31.295 30.300 0.002 0.000 1.206 137 R HN 0.104 nan 8.270 nan 0.000 0.491 138 T N 1.988 116.538 114.554 -0.006 0.000 2.799 138 T HA 0.248 4.599 4.350 0.003 0.000 0.286 138 T C -0.046 174.517 174.700 -0.228 0.000 0.973 138 T CA -0.351 61.663 62.100 -0.143 0.000 1.035 138 T CB 0.750 69.381 68.868 -0.395 0.000 0.932 138 T HN 0.337 nan 8.240 nan 0.000 0.469 139 M N 4.843 124.339 119.600 -0.173 0.000 2.084 139 M HA 0.367 4.849 4.480 0.003 0.000 0.351 139 M C -1.537 174.660 176.300 -0.172 0.000 1.240 139 M CA -0.543 54.692 55.300 -0.110 0.000 1.083 139 M CB 0.141 32.690 32.600 -0.085 0.000 1.593 139 M HN 0.568 nan 8.290 nan 0.000 0.463 140 Y N 3.719 124.055 120.300 0.060 0.000 2.308 140 Y HA 0.438 4.990 4.550 0.003 0.000 0.329 140 Y C -0.088 175.858 175.900 0.077 0.000 1.111 140 Y CA -0.610 57.534 58.100 0.073 0.000 1.179 140 Y CB 1.218 39.681 38.460 0.005 0.000 1.201 140 Y HN 0.365 nan 8.280 nan 0.000 0.483 141 V N 5.736 125.790 119.914 0.234 0.000 2.334 141 V HA 0.325 4.447 4.120 0.003 0.000 0.281 141 V C -0.215 175.988 176.094 0.182 0.000 1.016 141 V CA -0.752 61.644 62.300 0.160 0.000 0.832 141 V CB 0.733 32.609 31.823 0.088 0.000 0.999 141 V HN 0.577 nan 8.190 nan 0.000 0.439 142 I N 7.660 128.343 120.570 0.189 0.000 2.371 142 I HA 0.361 4.532 4.170 0.003 0.000 0.282 142 I C -2.540 173.715 176.117 0.230 0.000 1.031 142 I CA -1.935 59.479 61.300 0.189 0.000 1.180 142 I CB 1.979 40.076 38.000 0.161 0.000 1.336 142 I HN 0.410 nan 8.210 nan 0.000 0.467 143 P HA 0.276 nan 4.420 nan 0.000 0.287 143 P C -1.029 176.348 177.300 0.128 0.000 1.294 143 P CA -0.148 62.981 63.100 0.048 0.000 0.776 143 P CB 0.302 31.989 31.700 -0.022 0.000 0.889 144 F N 0.015 119.949 119.950 -0.026 0.000 2.599 144 F HA 0.797 5.326 4.527 0.002 0.000 0.311 144 F C -0.686 175.117 175.800 0.004 0.000 1.076 144 F CA -1.331 56.660 58.000 -0.015 0.000 0.937 144 F CB 1.526 40.518 39.000 -0.013 0.000 1.282 144 F HN 0.145 nan 8.300 nan 0.000 0.460 145 S N 3.536 119.321 115.700 0.142 0.000 2.473 145 S HA 0.692 5.164 4.470 0.003 0.000 0.307 145 S C -0.861 173.859 174.600 0.200 0.000 1.094 145 S CA -0.782 57.467 58.200 0.082 0.000 1.070 145 S CB 0.724 63.942 63.200 0.030 0.000 1.019 145 S HN 0.611 nan 8.310 nan 0.000 0.480 146 M N 4.119 123.866 119.600 0.245 0.000 2.061 146 M HA 0.524 5.005 4.480 0.003 0.000 0.346 146 M C 0.625 176.944 176.300 0.033 0.000 1.112 146 M CA -0.022 55.389 55.300 0.185 0.000 1.021 146 M CB -0.219 32.626 32.600 0.409 0.000 1.530 146 M HN 1.039 nan 8.290 nan 0.000 0.437 147 G N 5.512 114.255 108.800 -0.096 0.000 2.629 147 G HA2 -0.031 3.930 3.960 0.003 0.000 0.686 147 G HA3 -0.031 3.930 3.960 0.003 0.000 0.686 147 G C -3.302 171.544 174.900 -0.089 0.000 1.232 147 G CA -1.434 43.607 45.100 -0.099 0.000 0.803 147 G HN 0.397 nan 8.290 nan 0.000 0.638 148 P HA 0.312 nan 4.420 nan 0.000 0.262 148 P C 0.763 177.998 177.300 -0.107 0.000 1.182 148 P CA -0.048 62.943 63.100 -0.180 0.000 0.761 148 P CB 0.236 31.803 31.700 -0.220 0.000 0.795 149 L N 0.462 121.627 121.223 -0.097 0.000 2.455 149 L HA 0.480 4.822 4.340 0.003 0.000 0.272 149 L C 1.306 178.142 176.870 -0.056 0.000 1.174 149 L CA 0.226 55.031 54.840 -0.059 0.000 0.869 149 L CB -0.721 41.309 42.059 -0.049 0.000 1.130 149 L HN 0.682 nan 8.230 nan 0.000 0.474 150 G N 1.906 110.682 108.800 -0.041 0.000 2.155 150 G HA2 -0.319 3.642 3.960 0.003 0.000 0.257 150 G HA3 -0.319 3.642 3.960 0.003 0.000 0.257 150 G C 0.351 175.226 174.900 -0.042 0.000 0.983 150 G CA 0.391 45.468 45.100 -0.038 0.000 0.676 150 G HN 1.092 nan 8.290 nan 0.000 0.528 151 S N 0.563 116.235 115.700 -0.046 0.000 2.584 151 S HA 0.591 5.062 4.470 0.003 0.000 0.273 151 S C 0.022 174.602 174.600 -0.034 0.000 1.311 151 S CA -0.541 57.630 58.200 -0.049 0.000 1.034 151 S CB 1.348 64.512 63.200 -0.061 0.000 0.939 151 S HN 0.141 nan 8.310 nan 0.000 0.513 152 P HA 0.024 nan 4.420 nan 0.000 0.233 152 P C 1.169 178.443 177.300 -0.044 0.000 1.167 152 P CA 0.139 63.216 63.100 -0.038 0.000 0.770 152 P CB 0.132 31.805 31.700 -0.045 0.000 0.837 153 L N -0.728 120.469 121.223 -0.043 0.000 2.418 153 L HA 0.224 4.566 4.340 0.003 0.000 0.218 153 L C 1.201 178.104 176.870 0.054 0.000 1.125 153 L CA 0.161 54.974 54.840 -0.046 0.000 0.835 153 L CB -1.292 40.742 42.059 -0.042 0.000 0.953 153 L HN -0.132 nan 8.230 nan 0.000 0.454 154 A N 0.589 123.450 122.820 0.068 0.000 2.366 154 A HA 0.342 4.664 4.320 0.003 0.000 0.249 154 A C 0.146 177.850 177.584 0.200 0.000 1.084 154 A CA -0.052 52.074 52.037 0.147 0.000 0.794 154 A CB 0.362 19.401 19.000 0.065 0.000 1.034 154 A HN 0.140 nan 8.150 nan 0.000 0.491 155 K N 0.949 121.546 120.400 0.328 0.000 2.443 155 K HA 0.540 4.862 4.320 0.003 0.000 0.252 155 K C -1.342 175.375 176.600 0.195 0.000 0.933 155 K CA -0.149 56.339 56.287 0.335 0.000 0.792 155 K CB 2.025 34.908 32.500 0.639 0.000 1.185 155 K HN 0.627 nan 8.250 nan 0.000 0.425 156 I N 0.940 121.513 120.570 0.005 0.000 2.525 156 I HA 0.488 4.660 4.170 0.003 0.000 0.301 156 I C 0.638 176.482 176.117 -0.456 0.000 0.992 156 I CA -0.522 60.645 61.300 -0.222 0.000 1.162 156 I CB 2.066 39.986 38.000 -0.134 0.000 1.332 156 I HN 0.654 nan 8.210 nan 0.000 0.458 157 G N 5.725 113.912 108.800 -1.022 0.000 2.658 157 G HA2 0.726 4.687 3.960 0.003 0.000 0.292 157 G HA3 0.726 4.687 3.960 0.003 0.000 0.292 157 G C -1.266 173.168 174.900 -0.777 0.000 1.320 157 G CA -0.410 44.051 45.100 -1.065 0.000 0.933 157 G HN 0.300 nan 8.290 nan 0.000 0.476 158 I N 0.764 121.219 120.570 -0.192 0.000 2.447 158 I HA 0.348 4.520 4.170 0.003 0.000 0.287 158 I C -0.498 175.876 176.117 0.429 0.000 1.023 158 I CA -0.641 60.707 61.300 0.080 0.000 1.083 158 I CB 1.624 39.614 38.000 -0.016 0.000 1.245 158 I HN 0.648 nan 8.210 nan 0.000 0.434 159 E N 7.190 127.692 120.200 0.504 0.000 2.133 159 E HA 0.537 4.889 4.350 0.003 0.000 0.274 159 E C -1.340 175.437 176.600 0.295 0.000 0.930 159 E CA -0.596 56.047 56.400 0.405 0.000 0.770 159 E CB 1.316 31.160 29.700 0.239 0.000 1.104 159 E HN 0.490 nan 8.360 nan 0.000 0.403 160 L N 3.803 125.188 121.223 0.271 0.000 2.292 160 L HA 0.496 4.838 4.340 0.003 0.000 0.284 160 L C 0.278 177.275 176.870 0.211 0.000 1.065 160 L CA -0.464 54.470 54.840 0.156 0.000 0.806 160 L CB 1.599 43.649 42.059 -0.014 0.000 1.175 160 L HN 0.525 nan 8.230 nan 0.000 0.431 161 T N -0.663 114.026 114.554 0.225 0.000 2.889 161 T HA 0.257 4.609 4.350 0.003 0.000 0.315 161 T C -0.518 174.343 174.700 0.268 0.000 1.291 161 T CA -0.634 61.640 62.100 0.290 0.000 1.028 161 T CB 1.580 70.649 68.868 0.336 0.000 1.235 161 T HN 0.730 nan 8.240 nan 0.000 0.491 162 D N 1.109 121.624 120.400 0.192 0.000 2.342 162 D HA 0.222 4.863 4.640 0.003 0.000 0.221 162 D C 0.401 176.825 176.300 0.207 0.000 1.101 162 D CA -0.161 53.944 54.000 0.174 0.000 0.837 162 D CB 0.250 41.070 40.800 0.033 0.000 0.938 162 D HN 0.247 nan 8.370 nan 0.000 0.508 163 S N 0.738 116.554 115.700 0.194 0.000 2.498 163 S HA 0.393 4.865 4.470 0.003 0.000 0.324 163 S C -1.942 172.613 174.600 -0.075 0.000 1.071 163 S CA -1.528 56.712 58.200 0.066 0.000 1.113 163 S CB 1.539 64.791 63.200 0.087 0.000 0.976 163 S HN -0.238 nan 8.310 nan 0.000 0.462 164 P HA -0.066 nan 4.420 nan 0.000 0.220 164 P C 0.959 178.143 177.300 -0.193 0.000 1.148 164 P CA 0.681 63.559 63.100 -0.371 0.000 0.803 164 P CB -0.094 31.481 31.700 -0.208 0.000 0.782 165 Y N 0.573 120.764 120.300 -0.183 0.000 2.165 165 Y HA -0.219 4.333 4.550 0.003 0.000 0.286 165 Y C 2.029 177.867 175.900 -0.103 0.000 1.155 165 Y CA 1.405 59.448 58.100 -0.095 0.000 1.164 165 Y CB -0.912 37.525 38.460 -0.038 0.000 0.978 165 Y HN -0.286 nan 8.280 nan 0.000 0.513 166 V N -0.803 119.087 119.914 -0.041 0.000 2.343 166 V HA -0.309 3.812 4.120 0.003 0.000 0.247 166 V C 2.344 178.295 176.094 -0.239 0.000 1.051 166 V CA 1.655 63.852 62.300 -0.172 0.000 1.036 166 V CB -0.809 30.934 31.823 -0.134 0.000 0.654 166 V HN 0.375 nan 8.190 nan 0.000 0.451 167 V N 0.374 120.141 119.914 -0.245 0.000 2.255 167 V HA -0.298 3.823 4.120 0.003 0.000 0.247 167 V C 2.726 178.702 176.094 -0.196 0.000 1.051 167 V CA 2.243 64.397 62.300 -0.243 0.000 1.018 167 V CB -1.179 30.400 31.823 -0.407 0.000 0.641 167 V HN 0.569 nan 8.190 nan 0.000 0.445 168 A N -0.468 122.240 122.820 -0.186 0.000 1.877 168 A HA -0.213 4.109 4.320 0.003 0.000 0.216 168 A C 2.472 179.981 177.584 -0.125 0.000 1.186 168 A CA 2.340 54.355 52.037 -0.038 0.000 0.620 168 A CB -0.741 18.221 19.000 -0.064 0.000 0.822 168 A HN 0.520 nan 8.150 nan 0.000 0.443 169 S N -0.418 115.110 115.700 -0.288 0.000 2.383 169 S HA -0.106 4.366 4.470 0.003 0.000 0.227 169 S C 1.975 176.421 174.600 -0.256 0.000 1.026 169 S CA 1.495 59.513 58.200 -0.304 0.000 0.981 169 S CB -0.294 62.617 63.200 -0.481 0.000 0.818 169 S HN 0.469 nan 8.310 nan 0.000 0.472 170 M N 1.039 120.482 119.600 -0.262 0.000 2.213 170 M HA -0.004 4.477 4.480 0.003 0.000 0.263 170 M C 2.178 178.364 176.300 -0.189 0.000 1.062 170 M CA 1.093 56.244 55.300 -0.249 0.000 1.105 170 M CB -0.988 31.455 32.600 -0.261 0.000 1.385 170 M HN 0.281 nan 8.290 nan 0.000 0.417 171 R N 0.485 120.868 120.500 -0.195 0.000 2.120 171 R HA -0.087 4.254 4.340 0.003 0.000 0.234 171 R C 1.909 178.077 176.300 -0.221 0.000 1.123 171 R CA 1.144 57.110 56.100 -0.224 0.000 0.975 171 R CB -0.056 30.018 30.300 -0.377 0.000 0.866 171 R HN 0.329 nan 8.270 nan 0.000 0.446 172 I N -0.167 120.282 120.570 -0.201 0.000 2.339 172 I HA -0.170 4.002 4.170 0.003 0.000 0.245 172 I C 1.913 177.957 176.117 -0.122 0.000 1.096 172 I CA 0.619 61.828 61.300 -0.151 0.000 1.408 172 I CB -0.022 37.917 38.000 -0.102 0.000 1.092 172 I HN 0.139 nan 8.210 nan 0.000 0.423 173 M N 0.298 119.819 119.600 -0.132 0.000 2.506 173 M HA 0.077 4.558 4.480 0.003 0.000 0.260 173 M C 0.959 177.205 176.300 -0.090 0.000 1.104 173 M CA 0.739 55.967 55.300 -0.119 0.000 1.112 173 M CB -1.091 31.407 32.600 -0.171 0.000 1.401 173 M HN 0.333 nan 8.290 nan 0.000 0.473 174 T N -1.699 112.808 114.554 -0.078 0.000 2.838 174 T HA 0.659 5.011 4.350 0.003 0.000 0.292 174 T C -0.457 174.252 174.700 0.014 0.000 1.113 174 T CA -1.010 61.090 62.100 0.001 0.000 1.008 174 T CB 2.079 70.975 68.868 0.047 0.000 1.259 174 T HN -0.013 nan 8.240 nan 0.000 0.520 175 R N 1.054 121.586 120.500 0.053 0.000 2.267 175 R HA 0.598 4.939 4.340 0.003 0.000 0.319 175 R C -0.148 176.189 176.300 0.061 0.000 1.067 175 R CA -0.348 55.769 56.100 0.029 0.000 0.936 175 R CB 0.566 30.872 30.300 0.009 0.000 1.006 175 R HN 0.584 nan 8.270 nan 0.000 0.452 176 M N 2.092 121.708 119.600 0.025 0.000 2.457 176 M HA 0.620 5.102 4.480 0.003 0.000 0.300 176 M C -0.143 176.170 176.300 0.021 0.000 1.141 176 M CA -0.028 55.300 55.300 0.047 0.000 0.901 176 M CB 1.975 34.581 32.600 0.010 0.000 1.687 176 M HN 0.727 nan 8.290 nan 0.000 0.449 177 G N 2.378 111.199 108.800 0.036 0.000 2.280 177 G HA2 -0.138 3.824 3.960 0.003 0.000 0.277 177 G HA3 -0.138 3.824 3.960 0.003 0.000 0.277 177 G C 0.028 174.934 174.900 0.010 0.000 1.288 177 G CA -0.015 45.100 45.100 0.025 0.000 1.075 177 G HN 0.575 nan 8.290 nan 0.000 0.480 178 T N 1.201 115.759 114.554 0.006 0.000 2.821 178 T HA -0.072 4.280 4.350 0.003 0.000 0.267 178 T C 2.899 177.592 174.700 -0.012 0.000 1.046 178 T CA 3.094 65.191 62.100 -0.004 0.000 1.139 178 T CB -0.650 68.216 68.868 -0.003 0.000 0.871 178 T HN 1.543 nan 8.240 nan 0.000 0.454 179 S N 1.560 117.254 115.700 -0.011 0.000 2.392 179 S HA -0.149 4.323 4.470 0.003 0.000 0.232 179 S C 2.111 176.698 174.600 -0.022 0.000 1.041 179 S CA 1.349 59.540 58.200 -0.015 0.000 1.026 179 S CB -1.063 62.128 63.200 -0.015 0.000 0.845 179 S HN 0.338 nan 8.310 nan 0.000 0.465 180 V N 2.059 121.960 119.914 -0.022 0.000 2.453 180 V HA -0.028 4.093 4.120 0.003 0.000 0.247 180 V C 2.545 178.607 176.094 -0.053 0.000 1.048 180 V CA 1.492 63.771 62.300 -0.035 0.000 1.049 180 V CB -0.873 30.931 31.823 -0.032 0.000 0.672 180 V HN 0.453 nan 8.190 nan 0.000 0.457 181 L N -0.109 121.082 121.223 -0.052 0.000 2.042 181 L HA -0.231 4.111 4.340 0.003 0.000 0.210 181 L C 2.577 179.420 176.870 -0.045 0.000 1.076 181 L CA 1.835 56.637 54.840 -0.063 0.000 0.749 181 L CB -0.651 41.375 42.059 -0.055 0.000 0.893 181 L HN 0.411 nan 8.230 nan 0.000 0.432 182 E N -0.005 120.176 120.200 -0.032 0.000 2.150 182 E HA -0.164 4.188 4.350 0.003 0.000 0.193 182 E C 2.289 178.874 176.600 -0.024 0.000 0.985 182 E CA 1.002 57.388 56.400 -0.024 0.000 0.814 182 E CB -0.132 29.556 29.700 -0.019 0.000 0.752 182 E HN 0.506 nan 8.360 nan 0.000 0.466 183 A N 1.162 123.965 122.820 -0.027 0.000 1.968 183 A HA -0.111 4.210 4.320 0.003 0.000 0.217 183 A C 2.126 179.696 177.584 -0.023 0.000 1.169 183 A CA 0.702 52.724 52.037 -0.025 0.000 0.638 183 A CB -0.336 18.648 19.000 -0.027 0.000 0.812 183 A HN 0.207 nan 8.150 nan 0.000 0.446 184 L N -0.689 120.515 121.223 -0.032 0.000 2.005 184 L HA 0.202 4.543 4.340 0.003 0.000 0.207 184 L C 1.716 178.582 176.870 -0.007 0.000 1.072 184 L CA 2.097 56.922 54.840 -0.025 0.000 0.744 184 L CB -1.170 40.853 42.059 -0.060 0.000 0.895 184 L HN 0.744 nan 8.230 nan 0.000 0.433 185 G N -0.713 108.079 108.800 -0.014 0.000 2.583 185 G HA2 -0.389 3.573 3.960 0.003 0.000 0.292 185 G HA3 -0.389 3.573 3.960 0.003 0.000 0.292 185 G C 0.479 175.388 174.900 0.015 0.000 1.203 185 G CA 0.407 45.506 45.100 -0.002 0.000 0.987 185 G HN 0.396 nan 8.290 nan 0.000 0.554 186 D N 2.266 122.681 120.400 0.024 0.000 2.325 186 D HA 0.331 4.973 4.640 0.003 0.000 0.225 186 D C 1.483 177.816 176.300 0.056 0.000 1.096 186 D CA 0.904 54.929 54.000 0.043 0.000 0.844 186 D CB -0.344 40.474 40.800 0.030 0.000 0.925 186 D HN 0.692 nan 8.370 nan 0.000 0.513 187 G N 0.412 109.246 108.800 0.055 0.000 2.667 187 G HA2 0.061 4.023 3.960 0.003 0.000 0.250 187 G HA3 0.061 4.023 3.960 0.003 0.000 0.250 187 G C 0.270 175.228 174.900 0.096 0.000 1.212 187 G CA -0.439 44.694 45.100 0.054 0.000 0.874 187 G HN 0.026 nan 8.290 nan 0.000 0.561 188 E N -0.832 119.382 120.200 0.025 0.000 2.390 188 E HA 0.400 4.751 4.350 0.003 0.000 0.261 188 E C -0.699 175.905 176.600 0.006 0.000 1.076 188 E CA 0.295 56.654 56.400 -0.068 0.000 0.905 188 E CB 0.900 30.528 29.700 -0.119 0.000 0.984 188 E HN 0.388 nan 8.360 nan 0.000 0.427 189 F N -0.588 119.269 119.950 -0.155 0.000 2.613 189 F HA 0.469 4.997 4.527 0.002 0.000 0.310 189 F C -0.879 174.745 175.800 -0.294 0.000 1.085 189 F CA -1.597 56.262 58.000 -0.235 0.000 0.945 189 F CB 0.408 39.251 39.000 -0.262 0.000 1.298 189 F HN 0.229 nan 8.300 nan 0.000 0.455 190 I N 2.742 123.167 120.570 -0.241 0.000 2.533 190 I HA 0.235 4.407 4.170 0.003 0.000 0.284 190 I C -0.442 175.544 176.117 -0.218 0.000 1.109 190 I CA -0.125 60.975 61.300 -0.334 0.000 1.412 190 I CB 0.550 38.147 38.000 -0.672 0.000 1.396 190 I HN 0.586 nan 8.210 nan 0.000 0.543 191 K N 7.168 127.378 120.400 -0.316 0.000 2.267 191 K HA 0.375 4.696 4.320 0.003 0.000 0.282 191 K C -1.172 175.411 176.600 -0.029 0.000 1.078 191 K CA -0.395 55.614 56.287 -0.462 0.000 0.903 191 K CB 0.374 32.428 32.500 -0.743 0.000 1.111 191 K HN 0.536 nan 8.250 nan 0.000 0.475 192 C N 4.253 123.699 119.300 0.244 0.000 2.319 192 C HA 0.469 4.931 4.460 0.003 0.000 0.323 192 C C -0.755 174.501 174.990 0.443 0.000 1.277 192 C CA -1.040 58.174 59.018 0.326 0.000 1.517 192 C CB 0.008 27.942 27.740 0.323 0.000 2.206 192 C HN 0.680 nan 8.230 nan 0.000 0.486 193 L N 4.816 126.246 121.223 0.345 0.000 2.356 193 L HA 0.610 4.951 4.340 0.003 0.000 0.277 193 L C -0.592 176.491 176.870 0.356 0.000 0.996 193 L CA 0.176 55.191 54.840 0.293 0.000 0.822 193 L CB 0.715 42.869 42.059 0.159 0.000 1.256 193 L HN 0.833 nan 8.230 nan 0.000 0.413 194 H N 3.398 122.630 119.070 0.270 0.000 2.679 194 H HA 0.654 5.211 4.556 0.003 0.000 0.360 194 H C -1.874 173.609 175.328 0.258 0.000 1.105 194 H CA -0.351 55.862 56.048 0.275 0.000 1.196 194 H CB 2.090 31.945 29.762 0.155 0.000 1.636 194 H HN 0.670 nan 8.280 nan 0.000 0.531 195 S N 3.227 118.600 115.700 -0.544 0.000 2.540 195 S HA 0.211 4.682 4.470 0.003 0.000 0.275 195 S C 1.021 175.043 174.600 -0.963 0.000 1.123 195 S CA -0.235 57.589 58.200 -0.627 0.000 0.907 195 S CB 1.231 64.257 63.200 -0.290 0.000 1.081 195 S HN 0.564 nan 8.310 nan 0.000 0.476 196 V N 1.934 121.441 119.914 -0.678 0.000 3.141 196 V HA 0.336 4.457 4.120 0.003 0.000 0.265 196 V C 1.440 177.114 176.094 -0.701 0.000 1.126 196 V CA 1.078 63.051 62.300 -0.546 0.000 1.141 196 V CB -1.369 30.245 31.823 -0.349 0.000 0.743 196 V HN 1.876 nan 8.190 nan 0.000 0.492 197 G N -0.651 107.629 108.800 -0.867 0.000 2.225 197 G HA2 -0.241 3.721 3.960 0.003 0.000 0.264 197 G HA3 -0.241 3.721 3.960 0.003 0.000 0.264 197 G C -0.015 174.677 174.900 -0.346 0.000 1.060 197 G CA 0.022 44.553 45.100 -0.948 0.000 0.833 197 G HN 0.828 nan 8.290 nan 0.000 0.498 198 C N 1.975 121.126 119.300 -0.248 0.000 3.414 198 C HA 0.411 4.872 4.460 0.003 0.000 0.208 198 C C -1.281 173.651 174.990 -0.098 0.000 1.422 198 C CA -1.395 57.539 59.018 -0.140 0.000 1.437 198 C CB 0.436 28.091 27.740 -0.141 0.000 1.850 198 C HN 0.545 nan 8.230 nan 0.000 0.481 199 P HA 0.149 nan 4.420 nan 0.000 0.269 199 P C -0.697 176.579 177.300 -0.040 0.000 1.215 199 P CA 0.479 63.548 63.100 -0.050 0.000 0.780 199 P CB 1.027 32.706 31.700 -0.035 0.000 0.898 200 L N 3.692 124.895 121.223 -0.034 0.000 2.334 200 L HA 0.426 4.768 4.340 0.003 0.000 0.277 200 L C -1.600 175.255 176.870 -0.024 0.000 1.075 200 L CA -2.210 52.614 54.840 -0.026 0.000 0.804 200 L CB 0.549 42.595 42.059 -0.021 0.000 1.174 200 L HN 0.293 nan 8.230 nan 0.000 0.438 201 P HA 0.161 nan 4.420 nan 0.000 0.275 201 P C -0.680 176.610 177.300 -0.017 0.000 1.228 201 P CA -0.460 62.631 63.100 -0.015 0.000 0.786 201 P CB 0.783 32.476 31.700 -0.012 0.000 0.927 202 L N 2.949 124.163 121.223 -0.016 0.000 2.513 202 L HA 0.022 4.364 4.340 0.003 0.000 0.272 202 L C 1.799 178.661 176.870 -0.013 0.000 1.187 202 L CA 0.276 55.106 54.840 -0.017 0.000 0.895 202 L CB -0.011 42.040 42.059 -0.015 0.000 1.147 202 L HN 0.400 nan 8.230 nan 0.000 0.483 203 K N 2.412 122.803 120.400 -0.014 0.000 2.305 203 K HA 0.071 4.392 4.320 0.003 0.000 0.199 203 K C 0.230 176.827 176.600 -0.005 0.000 1.047 203 K CA 0.807 57.088 56.287 -0.009 0.000 0.976 203 K CB 0.275 32.769 32.500 -0.010 0.000 0.765 203 K HN 0.485 nan 8.250 nan 0.000 0.474 204 K N 0.738 121.135 120.400 -0.006 0.000 2.443 204 K HA 0.302 4.623 4.320 0.003 0.000 0.251 204 K C -2.724 173.877 176.600 0.002 0.000 0.972 204 K CA -2.132 54.155 56.287 -0.000 0.000 0.833 204 K CB 1.894 34.396 32.500 0.003 0.000 1.317 204 K HN -0.174 nan 8.250 nan 0.000 0.441 205 P HA 0.077 nan 4.420 nan 0.000 0.276 205 P C -0.988 176.322 177.300 0.015 0.000 1.230 205 P CA -0.525 62.581 63.100 0.010 0.000 0.776 205 P CB 0.544 32.251 31.700 0.011 0.000 0.888 206 L N 4.426 125.659 121.223 0.016 0.000 2.319 206 L HA 0.199 4.540 4.340 0.003 0.000 0.280 206 L C -0.473 176.423 176.870 0.043 0.000 1.099 206 L CA -0.221 54.635 54.840 0.026 0.000 0.828 206 L CB 0.823 42.892 42.059 0.016 0.000 1.150 206 L HN 0.114 nan 8.230 nan 0.000 0.442 207 V N 5.769 125.724 119.914 0.068 0.000 2.394 207 V HA 0.307 4.428 4.120 0.003 0.000 0.282 207 V C 0.547 176.705 176.094 0.107 0.000 1.031 207 V CA -0.578 61.764 62.300 0.071 0.000 0.881 207 V CB 1.006 32.867 31.823 0.064 0.000 0.982 207 V HN 0.969 nan 8.190 nan 0.000 0.451 208 N N 3.720 122.463 118.700 0.072 0.000 2.708 208 N HA -0.265 4.476 4.740 0.003 0.000 0.249 208 N C 0.297 175.894 175.510 0.146 0.000 1.097 208 N CA 0.658 53.759 53.050 0.085 0.000 0.710 208 N CB -1.204 37.317 38.487 0.056 0.000 1.032 208 N HN 0.958 nan 8.380 nan 0.000 0.551 209 N N -2.184 116.587 118.700 0.119 0.000 2.708 209 N HA -0.220 4.522 4.740 0.003 0.000 0.249 209 N C -1.222 174.385 175.510 0.162 0.000 1.097 209 N CA 1.269 54.383 53.050 0.108 0.000 0.710 209 N CB -0.497 38.042 38.487 0.087 0.000 1.032 209 N HN 0.602 nan 8.380 nan 0.000 0.551 210 W N 1.142 122.430 121.300 -0.019 0.000 2.338 210 W HA 0.675 5.337 4.660 0.002 0.000 0.315 210 W C -0.421 176.077 176.519 -0.034 0.000 1.005 210 W CA -0.875 56.450 57.345 -0.034 0.000 1.380 210 W CB 0.444 29.885 29.460 -0.031 0.000 1.235 210 W HN 0.070 nan 8.180 nan 0.000 0.409 211 A N 5.516 128.087 122.820 -0.415 0.000 2.454 211 A HA 0.527 4.849 4.320 0.003 0.000 0.260 211 A C -0.047 177.308 177.584 -0.381 0.000 1.106 211 A CA 0.472 52.322 52.037 -0.313 0.000 0.780 211 A CB -0.306 18.523 19.000 -0.285 0.000 1.044 211 A HN 0.865 nan 8.150 nan 0.000 0.498 212 C N 0.495 119.700 119.300 -0.158 0.000 3.306 212 C HA 0.757 5.218 4.460 0.003 0.000 0.335 212 C C -0.707 174.236 174.990 -0.078 0.000 1.382 212 C CA -1.013 57.949 59.018 -0.094 0.000 1.254 212 C CB 0.888 28.704 27.740 0.128 0.000 1.555 212 C HN 0.905 nan 8.230 nan 0.000 0.463 213 N N 0.611 119.259 118.700 -0.087 0.000 2.707 213 N HA 0.419 5.160 4.740 0.003 0.000 0.249 213 N C -2.310 173.214 175.510 0.023 0.000 1.299 213 N CA -1.209 51.811 53.050 -0.050 0.000 0.769 213 N CB 1.514 39.929 38.487 -0.119 0.000 1.236 213 N HN 0.505 nan 8.380 nan 0.000 0.524 214 P HA -0.087 nan 4.420 nan 0.000 0.217 214 P C 0.569 177.913 177.300 0.072 0.000 1.150 214 P CA 1.116 64.257 63.100 0.068 0.000 0.832 214 P CB 0.368 32.108 31.700 0.066 0.000 0.787 215 E N -0.809 119.430 120.200 0.064 0.000 2.153 215 E HA -0.079 4.273 4.350 0.003 0.000 0.194 215 E C 1.372 178.019 176.600 0.078 0.000 0.988 215 E CA 0.910 57.346 56.400 0.061 0.000 0.811 215 E CB -0.574 29.155 29.700 0.047 0.000 0.746 215 E HN 0.252 nan 8.360 nan 0.000 0.466 216 L N 0.361 121.656 121.223 0.119 0.000 2.857 216 L HA 0.184 4.525 4.340 0.003 0.000 0.249 216 L C 0.066 177.087 176.870 0.251 0.000 1.172 216 L CA -0.291 54.646 54.840 0.161 0.000 0.980 216 L CB 0.395 42.582 42.059 0.212 0.000 1.299 216 L HN -0.091 nan 8.230 nan 0.000 0.535 217 T N 2.287 116.955 114.554 0.190 0.000 2.908 217 T HA 0.238 4.589 4.350 0.003 0.000 0.301 217 T C -0.413 174.417 174.700 0.216 0.000 1.019 217 T CA 0.641 62.861 62.100 0.201 0.000 1.152 217 T CB 0.801 69.756 68.868 0.144 0.000 0.966 217 T HN -0.010 nan 8.240 nan 0.000 0.540 218 L N 5.065 126.453 121.223 0.275 0.000 2.614 218 L HA 0.538 4.879 4.340 0.003 0.000 0.264 218 L C -1.812 175.246 176.870 0.314 0.000 0.940 218 L CA -0.405 54.601 54.840 0.276 0.000 0.903 218 L CB 1.507 43.737 42.059 0.285 0.000 1.306 218 L HN 0.505 nan 8.230 nan 0.000 0.410 219 I N 5.090 125.815 120.570 0.258 0.000 2.390 219 I HA 0.780 4.952 4.170 0.003 0.000 0.283 219 I C 0.177 176.373 176.117 0.131 0.000 1.016 219 I CA -0.045 61.382 61.300 0.213 0.000 1.151 219 I CB 1.580 39.717 38.000 0.228 0.000 1.293 219 I HN 0.700 nan 8.210 nan 0.000 0.458 220 A N 5.063 127.894 122.820 0.018 0.000 2.337 220 A HA 0.888 5.210 4.320 0.003 0.000 0.331 220 A C -1.104 176.228 177.584 -0.421 0.000 1.137 220 A CA -0.508 51.462 52.037 -0.111 0.000 0.807 220 A CB 0.568 19.454 19.000 -0.189 0.000 1.250 220 A HN 0.691 nan 8.150 nan 0.000 0.468 221 H N 0.257 119.273 119.070 -0.089 0.000 2.667 221 H HA 0.572 5.130 4.556 0.002 0.000 0.353 221 H C -1.371 173.887 175.328 -0.116 0.000 1.072 221 H CA -0.436 55.592 56.048 -0.033 0.000 1.214 221 H CB 1.384 31.182 29.762 0.061 0.000 1.600 221 H HN 0.378 nan 8.280 nan 0.000 0.527 222 L N 5.187 126.401 121.223 -0.015 0.000 2.502 222 L HA 0.290 4.631 4.340 0.003 0.000 0.247 222 L C -1.728 175.145 176.870 0.005 0.000 1.180 222 L CA -1.155 53.645 54.840 -0.067 0.000 0.956 222 L CB 1.345 43.303 42.059 -0.167 0.000 1.282 222 L HN 0.534 nan 8.230 nan 0.000 0.470 223 P HA -0.145 nan 4.420 nan 0.000 0.218 223 P C 0.558 177.869 177.300 0.017 0.000 1.149 223 P CA 1.212 64.346 63.100 0.057 0.000 0.817 223 P CB 0.429 32.169 31.700 0.067 0.000 0.785 224 D N -0.319 120.086 120.400 0.008 0.000 2.312 224 D HA -0.062 4.579 4.640 0.003 0.000 0.211 224 D C 1.632 177.915 176.300 -0.028 0.000 0.964 224 D CA 0.750 54.745 54.000 -0.008 0.000 0.877 224 D CB -0.022 40.781 40.800 0.004 0.000 0.924 224 D HN 0.308 nan 8.370 nan 0.000 0.515 225 R N 0.015 120.492 120.500 -0.038 0.000 2.437 225 R HA 0.229 4.570 4.340 0.003 0.000 0.257 225 R C -0.000 176.248 176.300 -0.086 0.000 0.927 225 R CA -0.298 55.765 56.100 -0.063 0.000 1.078 225 R CB 0.706 30.966 30.300 -0.067 0.000 1.161 225 R HN -0.053 nan 8.270 nan 0.000 0.529 226 R N 1.417 121.881 120.500 -0.059 0.000 3.322 226 R HA -0.205 4.137 4.340 0.003 0.000 0.253 226 R C -1.044 175.201 176.300 -0.091 0.000 0.987 226 R CA 0.918 56.980 56.100 -0.063 0.000 0.666 226 R CB -1.843 28.383 30.300 -0.123 0.000 1.072 226 R HN 0.398 nan 8.270 nan 0.000 0.447 227 E N 0.185 120.358 120.200 -0.045 0.000 2.288 227 E HA 0.566 4.918 4.350 0.003 0.000 0.268 227 E C -0.419 176.187 176.600 0.010 0.000 0.885 227 E CA -0.922 55.455 56.400 -0.038 0.000 0.767 227 E CB 2.009 31.680 29.700 -0.048 0.000 1.220 227 E HN 0.114 nan 8.360 nan 0.000 0.427 228 I N 3.227 123.823 120.570 0.044 0.000 2.465 228 I HA 0.434 4.606 4.170 0.003 0.000 0.291 228 I C -0.747 175.409 176.117 0.065 0.000 1.014 228 I CA -0.555 60.755 61.300 0.018 0.000 1.093 228 I CB 1.402 39.452 38.000 0.082 0.000 1.267 228 I HN 0.333 nan 8.210 nan 0.000 0.431 229 I N 4.927 125.525 120.570 0.046 0.000 2.468 229 I HA 0.294 4.465 4.170 0.003 0.000 0.284 229 I C -0.492 175.829 176.117 0.340 0.000 1.038 229 I CA -0.219 61.202 61.300 0.203 0.000 1.083 229 I CB 1.917 40.069 38.000 0.254 0.000 1.223 229 I HN 0.446 nan 8.210 nan 0.000 0.443 230 S N 6.630 122.603 115.700 0.455 0.000 2.561 230 S HA 0.680 5.151 4.470 0.003 0.000 0.303 230 S C -1.343 173.603 174.600 0.577 0.000 1.110 230 S CA -0.367 58.117 58.200 0.474 0.000 1.034 230 S CB 1.043 64.474 63.200 0.386 0.000 1.010 230 S HN 0.395 nan 8.310 nan 0.000 0.482 231 F N 3.610 123.723 119.950 0.272 0.000 2.529 231 F HA 0.658 5.187 4.527 0.003 0.000 0.320 231 F C 0.867 176.663 175.800 -0.006 0.000 1.118 231 F CA 0.553 58.549 58.000 -0.007 0.000 0.915 231 F CB 1.700 40.588 39.000 -0.186 0.000 1.161 231 F HN 0.842 nan 8.300 nan 0.000 0.445 232 G N 2.718 111.156 108.800 -0.604 0.000 2.213 232 G HA2 -0.172 3.789 3.960 0.003 0.000 0.226 232 G HA3 -0.172 3.789 3.960 0.003 0.000 0.226 232 G C -0.131 174.709 174.900 -0.099 0.000 0.992 232 G CA 0.095 44.946 45.100 -0.416 0.000 0.632 232 G HN 1.022 nan 8.290 nan 0.000 0.511 233 S N -0.333 115.404 115.700 0.062 0.000 2.532 233 S HA 0.645 5.117 4.470 0.003 0.000 0.299 233 S C 1.117 175.906 174.600 0.316 0.000 1.105 233 S CA 0.731 59.059 58.200 0.214 0.000 1.018 233 S CB 1.526 64.879 63.200 0.255 0.000 1.021 233 S HN 1.300 nan 8.310 nan 0.000 0.483 234 G N 2.387 111.390 108.800 0.337 0.000 2.986 234 G HA2 0.096 4.058 3.960 0.003 0.000 0.213 234 G HA3 0.096 4.058 3.960 0.003 0.000 0.213 234 G C 0.145 175.319 174.900 0.457 0.000 1.156 234 G CA -0.155 45.126 45.100 0.301 0.000 0.763 234 G HN 0.734 nan 8.290 nan 0.000 0.547 235 Y N 2.098 122.622 120.300 0.373 0.000 2.712 235 Y HA 0.294 4.846 4.550 0.003 0.000 0.333 235 Y C 1.573 177.604 175.900 0.217 0.000 1.225 235 Y CA 0.003 58.274 58.100 0.286 0.000 1.499 235 Y CB 1.199 39.763 38.460 0.175 0.000 1.288 235 Y HN -0.051 nan 8.280 nan 0.000 0.575 236 G N 3.792 112.158 108.800 -0.724 0.000 2.422 236 G HA2 -0.253 3.708 3.960 0.003 0.000 0.218 236 G HA3 -0.253 3.708 3.960 0.003 0.000 0.218 236 G C 1.596 176.066 174.900 -0.716 0.000 1.146 236 G CA 0.617 45.278 45.100 -0.732 0.000 0.769 236 G HN 0.996 nan 8.290 nan 0.000 0.547 237 G N 0.610 108.976 108.800 -0.722 0.000 2.462 237 G HA2 -0.200 3.762 3.960 0.003 0.000 0.220 237 G HA3 -0.200 3.762 3.960 0.003 0.000 0.220 237 G C 1.621 176.574 174.900 0.088 0.000 1.121 237 G CA 1.013 46.066 45.100 -0.079 0.000 0.758 237 G HN 0.436 nan 8.290 nan 0.000 0.559 238 N N -0.085 118.700 118.700 0.142 0.000 2.356 238 N HA 0.003 4.745 4.740 0.003 0.000 0.178 238 N C 2.138 177.695 175.510 0.079 0.000 1.075 238 N CA 1.154 54.318 53.050 0.189 0.000 0.889 238 N CB 0.476 39.136 38.487 0.287 0.000 0.999 238 N HN 0.472 nan 8.380 nan 0.000 0.464 239 S N -0.780 114.868 115.700 -0.087 0.000 2.593 239 S HA 0.256 4.727 4.470 0.003 0.000 0.235 239 S C 0.537 174.924 174.600 -0.354 0.000 1.059 239 S CA -0.379 57.619 58.200 -0.338 0.000 0.953 239 S CB 0.078 63.008 63.200 -0.450 0.000 0.897 239 S HN 0.001 nan 8.310 nan 0.000 0.507 240 L N 3.230 124.272 121.223 -0.302 0.000 2.358 240 L HA 0.400 4.741 4.340 0.003 0.000 0.274 240 L C 0.792 177.519 176.870 -0.239 0.000 1.136 240 L CA -0.307 54.332 54.840 -0.334 0.000 0.970 240 L CB 0.360 42.163 42.059 -0.427 0.000 1.314 240 L HN 0.241 nan 8.230 nan 0.000 0.427 241 L N 1.665 122.769 121.223 -0.199 0.000 2.376 241 L HA -0.045 4.296 4.340 0.003 0.000 0.219 241 L C 2.394 179.299 176.870 0.059 0.000 1.133 241 L CA 0.856 55.680 54.840 -0.026 0.000 0.816 241 L CB -0.427 41.667 42.059 0.059 0.000 0.933 241 L HN 0.757 nan 8.230 nan 0.000 0.449 242 G N 0.179 108.885 108.800 -0.157 0.000 2.471 242 G HA2 -0.224 3.737 3.960 0.003 0.000 0.219 242 G HA3 -0.224 3.737 3.960 0.003 0.000 0.219 242 G C 1.605 176.654 174.900 0.248 0.000 1.125 242 G CA 0.498 45.684 45.100 0.143 0.000 0.775 242 G HN 0.312 nan 8.290 nan 0.000 0.548 243 K N -0.053 120.376 120.400 0.049 0.000 2.103 243 K HA 0.100 4.421 4.320 0.003 0.000 0.215 243 K C 2.370 178.989 176.600 0.031 0.000 1.027 243 K CA 0.204 56.490 56.287 -0.001 0.000 0.953 243 K CB -0.035 32.386 32.500 -0.133 0.000 0.904 243 K HN -0.138 nan 8.250 nan 0.000 0.454 244 K N 0.742 121.137 120.400 -0.007 0.000 2.031 244 K HA -0.055 4.267 4.320 0.003 0.000 0.205 244 K C 2.372 179.075 176.600 0.173 0.000 1.049 244 K CA 1.178 57.453 56.287 -0.019 0.000 0.939 244 K CB -0.784 31.744 32.500 0.046 0.000 0.717 244 K HN 0.359 nan 8.250 nan 0.000 0.438 245 C N 0.628 120.098 119.300 0.285 0.000 2.436 245 C HA -0.095 4.367 4.460 0.003 0.000 0.277 245 C C 2.601 177.881 174.990 0.483 0.000 1.241 245 C CA 0.387 59.693 59.018 0.480 0.000 1.721 245 C CB -0.896 27.089 27.740 0.408 0.000 2.043 245 C HN 0.387 nan 8.230 nan 0.000 0.472 246 F N 1.914 122.030 119.950 0.276 0.000 2.123 246 F HA 0.255 4.784 4.527 0.002 0.000 0.289 246 F C 2.309 178.318 175.800 0.348 0.000 1.099 246 F CA 1.373 59.558 58.000 0.308 0.000 1.234 246 F CB -0.867 38.347 39.000 0.358 0.000 1.034 246 F HN 0.089 nan 8.300 nan 0.000 0.479 247 A N -0.126 122.827 122.820 0.221 0.000 2.167 247 A HA 0.126 4.447 4.320 0.003 0.000 0.214 247 A C 1.989 179.758 177.584 0.307 0.000 1.151 247 A CA 1.112 53.320 52.037 0.285 0.000 0.735 247 A CB -0.637 18.542 19.000 0.299 0.000 0.802 247 A HN 0.493 nan 8.150 nan 0.000 0.467 248 L N -2.168 119.141 121.223 0.143 0.000 2.453 248 L HA 0.127 4.469 4.340 0.003 0.000 0.190 248 L C 2.657 179.592 176.870 0.109 0.000 1.093 248 L CA 0.176 55.081 54.840 0.108 0.000 0.834 248 L CB -0.467 41.557 42.059 -0.058 0.000 1.090 248 L HN 0.185 nan 8.230 nan 0.000 0.489 249 R N 0.361 120.928 120.500 0.112 0.000 2.061 249 R HA -0.057 4.285 4.340 0.003 0.000 0.230 249 R C 2.189 178.546 176.300 0.095 0.000 1.140 249 R CA 1.132 57.273 56.100 0.070 0.000 0.940 249 R CB -0.278 29.931 30.300 -0.151 0.000 0.839 249 R HN 0.175 nan 8.270 nan 0.000 0.429 250 I N 1.128 121.788 120.570 0.149 0.000 2.226 250 I HA -0.187 3.984 4.170 0.003 0.000 0.245 250 I C 2.533 178.634 176.117 -0.026 0.000 1.100 250 I CA 1.345 62.731 61.300 0.144 0.000 1.374 250 I CB -1.316 36.895 38.000 0.353 0.000 1.057 250 I HN 0.184 nan 8.210 nan 0.000 0.413 251 A N 0.903 123.625 122.820 -0.162 0.000 1.969 251 A HA -0.169 4.153 4.320 0.003 0.000 0.218 251 A C 2.517 179.848 177.584 -0.421 0.000 1.169 251 A CA 1.922 53.737 52.037 -0.370 0.000 0.635 251 A CB -0.717 18.029 19.000 -0.423 0.000 0.810 251 A HN 0.558 nan 8.150 nan 0.000 0.445 252 S N -0.128 115.490 115.700 -0.136 0.000 2.382 252 S HA -0.222 4.250 4.470 0.003 0.000 0.228 252 S C 2.053 176.603 174.600 -0.082 0.000 1.027 252 S CA 1.347 59.550 58.200 0.006 0.000 0.991 252 S CB -0.451 62.951 63.200 0.337 0.000 0.823 252 S HN 0.622 nan 8.310 nan 0.000 0.469 253 R N 0.812 121.257 120.500 -0.092 0.000 2.073 253 R HA 0.150 4.491 4.340 0.003 0.000 0.229 253 R C 2.399 178.426 176.300 -0.456 0.000 1.120 253 R CA 1.148 57.029 56.100 -0.364 0.000 0.967 253 R CB -0.426 29.791 30.300 -0.138 0.000 0.862 253 R HN 0.454 nan 8.270 nan 0.000 0.436 254 L N 0.259 121.263 121.223 -0.365 0.000 2.042 254 L HA -0.178 4.163 4.340 0.003 0.000 0.210 254 L C 2.687 179.183 176.870 -0.624 0.000 1.076 254 L CA 1.421 56.052 54.840 -0.347 0.000 0.749 254 L CB -0.596 41.344 42.059 -0.198 0.000 0.893 254 L HN 0.321 nan 8.230 nan 0.000 0.432 255 A N -0.040 122.101 122.820 -1.132 0.000 1.908 255 A HA -0.265 4.056 4.320 0.003 0.000 0.218 255 A C 2.428 179.478 177.584 -0.890 0.000 1.181 255 A CA 2.001 53.022 52.037 -1.693 0.000 0.627 255 A CB -0.513 17.428 19.000 -1.765 0.000 0.818 255 A HN 0.330 nan 8.150 nan 0.000 0.445 256 K N -0.015 119.882 120.400 -0.838 0.000 2.063 256 K HA -0.215 4.106 4.320 0.003 0.000 0.208 256 K C 1.788 177.971 176.600 -0.694 0.000 1.048 256 K CA 1.903 57.522 56.287 -1.113 0.000 0.928 256 K CB -0.221 31.596 32.500 -1.138 0.000 0.713 256 K HN 0.648 nan 8.250 nan 0.000 0.442 257 E N 0.043 119.947 120.200 -0.493 0.000 2.150 257 E HA -0.144 4.207 4.350 0.003 0.000 0.193 257 E C 1.161 177.671 176.600 -0.151 0.000 0.985 257 E CA 1.120 57.354 56.400 -0.276 0.000 0.814 257 E CB 0.165 29.732 29.700 -0.223 0.000 0.752 257 E HN 0.438 nan 8.360 nan 0.000 0.466 258 E N -1.021 119.098 120.200 -0.135 0.000 2.526 258 E HA 0.158 4.510 4.350 0.003 0.000 0.208 258 E C 0.538 177.253 176.600 0.192 0.000 0.997 258 E CA 0.228 56.674 56.400 0.076 0.000 0.961 258 E CB 1.314 31.175 29.700 0.268 0.000 1.030 258 E HN 0.273 nan 8.360 nan 0.000 0.483 259 G N 1.697 110.570 108.800 0.122 0.000 2.132 259 G HA2 -0.196 3.766 3.960 0.003 0.000 0.228 259 G HA3 -0.196 3.766 3.960 0.003 0.000 0.228 259 G C -0.127 174.965 174.900 0.319 0.000 1.000 259 G CA 0.366 45.612 45.100 0.243 0.000 0.693 259 G HN 0.275 nan 8.290 nan 0.000 0.515 260 W N -1.201 120.155 121.300 0.092 0.000 3.518 260 W HA 0.853 5.515 4.660 0.003 0.000 0.331 260 W C -0.778 175.786 176.519 0.075 0.000 1.205 260 W CA -1.594 55.767 57.345 0.027 0.000 0.956 260 W CB 0.750 30.184 29.460 -0.043 0.000 1.645 260 W HN 0.123 nan 8.180 nan 0.000 0.615 261 L N 1.236 122.599 121.223 0.233 0.000 2.422 261 L HA 0.707 5.049 4.340 0.003 0.000 0.264 261 L C -0.565 176.449 176.870 0.240 0.000 0.984 261 L CA -0.977 53.912 54.840 0.081 0.000 0.819 261 L CB 1.931 43.973 42.059 -0.027 0.000 1.330 261 L HN 0.585 nan 8.230 nan 0.000 0.410 262 A N 2.399 125.323 122.820 0.172 0.000 2.332 262 A HA 0.833 5.155 4.320 0.003 0.000 0.300 262 A C -0.952 176.896 177.584 0.440 0.000 1.153 262 A CA -0.490 51.758 52.037 0.352 0.000 0.764 262 A CB 1.054 20.098 19.000 0.073 0.000 1.174 262 A HN 0.583 nan 8.150 nan 0.000 0.467 263 E N 0.611 121.103 120.200 0.486 0.000 2.367 263 E HA 0.193 4.545 4.350 0.003 0.000 0.273 263 E C -1.059 175.769 176.600 0.380 0.000 0.903 263 E CA -0.588 56.102 56.400 0.484 0.000 0.764 263 E CB 1.527 31.567 29.700 0.566 0.000 1.252 263 E HN 0.796 nan 8.360 nan 0.000 0.446 264 H N 2.424 121.622 119.070 0.214 0.000 2.970 264 H HA 0.288 4.845 4.556 0.003 0.000 0.226 264 H C -0.633 174.755 175.328 0.100 0.000 1.909 264 H CA 0.042 56.145 56.048 0.091 0.000 1.388 264 H CB -0.113 29.701 29.762 0.085 0.000 1.773 264 H HN 0.182 nan 8.280 nan 0.000 0.559 265 M N 3.650 123.330 119.600 0.133 0.000 2.457 265 M HA 0.176 4.658 4.480 0.003 0.000 0.300 265 M C -0.762 175.531 176.300 -0.011 0.000 1.141 265 M CA -1.340 53.964 55.300 0.005 0.000 0.901 265 M CB 2.604 35.259 32.600 0.093 0.000 1.687 265 M HN 0.283 nan 8.290 nan 0.000 0.449 266 L N 1.230 122.393 121.223 -0.100 0.000 2.472 266 L HA 0.672 5.013 4.340 0.003 0.000 0.260 266 L C -0.955 175.921 176.870 0.009 0.000 1.209 266 L CA 0.141 54.958 54.840 -0.039 0.000 0.817 266 L CB 0.176 42.187 42.059 -0.079 0.000 1.106 266 L HN 0.562 nan 8.230 nan 0.000 0.479 267 I N 2.448 123.057 120.570 0.066 0.000 2.466 267 I HA 0.519 4.691 4.170 0.003 0.000 0.289 267 I C -0.867 175.344 176.117 0.157 0.000 1.026 267 I CA -0.652 60.717 61.300 0.115 0.000 1.078 267 I CB 1.784 39.859 38.000 0.126 0.000 1.249 267 I HN 0.691 nan 8.210 nan 0.000 0.429 268 L N 3.614 124.950 121.223 0.188 0.000 2.350 268 L HA 1.061 5.402 4.340 0.003 0.000 0.260 268 L C -0.285 176.713 176.870 0.213 0.000 1.015 268 L CA -0.479 54.471 54.840 0.184 0.000 0.821 268 L CB 1.667 43.787 42.059 0.103 0.000 1.370 268 L HN 0.496 nan 8.230 nan 0.000 0.416 269 G N 1.077 109.914 108.800 0.062 0.000 2.415 269 G HA2 0.698 4.660 3.960 0.003 0.000 0.327 269 G HA3 0.698 4.660 3.960 0.003 0.000 0.327 269 G C -1.443 173.397 174.900 -0.100 0.000 1.182 269 G CA -0.572 44.337 45.100 -0.318 0.000 0.924 269 G HN 0.921 nan 8.290 nan 0.000 0.470 270 I N 1.256 121.805 120.570 -0.035 0.000 2.498 270 I HA 0.577 4.749 4.170 0.003 0.000 0.290 270 I C -0.653 175.568 176.117 0.172 0.000 1.032 270 I CA -0.484 60.902 61.300 0.144 0.000 1.073 270 I CB 2.204 40.377 38.000 0.289 0.000 1.251 270 I HN 0.401 nan 8.210 nan 0.000 0.426 271 T N 6.231 120.826 114.554 0.070 0.000 2.792 271 T HA 0.355 4.707 4.350 0.003 0.000 0.280 271 T C -0.278 174.146 174.700 -0.460 0.000 0.990 271 T CA -0.688 61.353 62.100 -0.099 0.000 0.960 271 T CB 1.036 69.847 68.868 -0.096 0.000 0.939 271 T HN 0.736 nan 8.240 nan 0.000 0.439 272 N N 3.256 121.422 118.700 -0.891 0.000 2.364 272 N HA 0.316 5.057 4.740 0.003 0.000 0.264 272 N C -2.287 172.594 175.510 -1.048 0.000 1.263 272 N CA -2.144 49.842 53.050 -1.774 0.000 0.959 272 N CB -0.089 37.210 38.487 -1.980 0.000 1.204 272 N HN 0.089 nan 8.380 nan 0.000 0.550 273 P HA -0.005 nan 4.420 nan 0.000 0.226 273 P C 0.384 177.489 177.300 -0.325 0.000 1.153 273 P CA 1.048 63.834 63.100 -0.523 0.000 0.777 273 P CB 0.205 31.674 31.700 -0.386 0.000 0.794 274 E N -1.222 118.784 120.200 -0.323 0.000 2.489 274 E HA 0.114 4.466 4.350 0.003 0.000 0.193 274 E C 1.445 177.957 176.600 -0.147 0.000 1.057 274 E CA 0.536 56.827 56.400 -0.182 0.000 0.866 274 E CB -0.549 29.071 29.700 -0.133 0.000 0.916 274 E HN 0.186 nan 8.360 nan 0.000 0.500 275 G N 1.928 110.612 108.800 -0.194 0.000 2.159 275 G HA2 -0.310 3.651 3.960 0.003 0.000 0.256 275 G HA3 -0.310 3.651 3.960 0.003 0.000 0.256 275 G C 0.219 175.076 174.900 -0.073 0.000 0.977 275 G CA 0.254 45.278 45.100 -0.126 0.000 0.652 275 G HN 0.214 nan 8.290 nan 0.000 0.531 276 K N 0.458 120.826 120.400 -0.054 0.000 2.322 276 K HA 0.438 4.760 4.320 0.003 0.000 0.283 276 K C 0.230 176.936 176.600 0.178 0.000 1.042 276 K CA -0.080 56.261 56.287 0.089 0.000 0.958 276 K CB 1.145 33.773 32.500 0.214 0.000 0.984 276 K HN 0.259 nan 8.250 nan 0.000 0.473 277 K N 3.050 123.531 120.400 0.136 0.000 2.324 277 K HA 0.315 4.636 4.320 0.003 0.000 0.253 277 K C -1.170 175.454 176.600 0.039 0.000 0.932 277 K CA -0.689 55.652 56.287 0.090 0.000 0.799 277 K CB 1.155 33.633 32.500 -0.036 0.000 1.154 277 K HN 0.386 nan 8.250 nan 0.000 0.425 278 K N 2.549 122.957 120.400 0.014 0.000 2.477 278 K HA 0.317 4.639 4.320 0.003 0.000 0.255 278 K C -1.478 175.046 176.600 -0.126 0.000 0.952 278 K CA -0.871 55.380 56.287 -0.061 0.000 0.826 278 K CB 1.636 34.034 32.500 -0.169 0.000 1.331 278 K HN 0.379 nan 8.250 nan 0.000 0.437 279 Y N 1.305 121.643 120.300 0.062 0.000 2.361 279 Y HA 0.491 5.042 4.550 0.002 0.000 0.332 279 Y C 0.002 175.942 175.900 0.066 0.000 1.101 279 Y CA -0.780 57.364 58.100 0.074 0.000 1.137 279 Y CB 1.134 39.631 38.460 0.062 0.000 1.207 279 Y HN 0.162 nan 8.280 nan 0.000 0.463 280 L N 2.418 123.775 121.223 0.224 0.000 2.370 280 L HA 0.903 5.244 4.340 0.003 0.000 0.266 280 L C -0.586 176.353 176.870 0.115 0.000 1.002 280 L CA -1.232 53.698 54.840 0.149 0.000 0.818 280 L CB 2.094 44.226 42.059 0.121 0.000 1.325 280 L HN 0.696 nan 8.230 nan 0.000 0.418 281 A N 1.679 124.539 122.820 0.067 0.000 2.355 281 A HA 0.960 5.281 4.320 0.003 0.000 0.324 281 A C -0.820 176.699 177.584 -0.107 0.000 1.117 281 A CA -0.463 51.580 52.037 0.011 0.000 0.785 281 A CB 1.752 20.787 19.000 0.059 0.000 1.254 281 A HN 0.793 nan 8.150 nan 0.000 0.453 282 A N 0.589 123.277 122.820 -0.219 0.000 2.408 282 A HA 0.739 5.061 4.320 0.003 0.000 0.295 282 A C -0.326 176.917 177.584 -0.568 0.000 1.040 282 A CA 0.160 51.904 52.037 -0.488 0.000 0.707 282 A CB 1.120 19.679 19.000 -0.735 0.000 1.235 282 A HN 2.234 nan 8.150 nan 0.000 0.418 283 A N 2.522 125.076 122.820 -0.444 0.000 2.273 283 A HA 0.762 5.084 4.320 0.003 0.000 0.320 283 A C -1.092 176.451 177.584 -0.069 0.000 1.358 283 A CA -0.181 51.748 52.037 -0.180 0.000 0.910 283 A CB -0.334 18.786 19.000 0.200 0.000 1.159 283 A HN 0.640 nan 8.150 nan 0.000 0.526 284 F N 2.021 121.909 119.950 -0.104 0.000 2.561 284 F HA 0.617 5.146 4.527 0.003 0.000 0.321 284 F C -2.339 173.388 175.800 -0.121 0.000 1.065 284 F CA -2.906 55.031 58.000 -0.106 0.000 0.934 284 F CB 1.274 40.215 39.000 -0.098 0.000 1.215 284 F HN 0.269 nan 8.300 nan 0.000 0.471 285 P HA 0.111 nan 4.420 nan 0.000 0.271 285 P C -0.570 176.847 177.300 0.195 0.000 1.244 285 P CA -0.281 62.920 63.100 0.168 0.000 0.793 285 P CB 0.381 32.127 31.700 0.077 0.000 0.984 286 S N 0.716 116.621 115.700 0.341 0.000 2.558 286 S HA 0.239 4.710 4.470 0.003 0.000 0.293 286 S C 0.823 175.509 174.600 0.143 0.000 1.292 286 S CA 0.738 59.124 58.200 0.311 0.000 1.063 286 S CB -0.794 62.605 63.200 0.333 0.000 0.831 286 S HN 0.713 nan 8.310 nan 0.000 0.499 287 A N 1.361 124.250 122.820 0.116 0.000 2.783 287 A HA -0.203 4.119 4.320 0.003 0.000 0.292 287 A C 0.901 178.490 177.584 0.009 0.000 1.495 287 A CA 0.741 52.808 52.037 0.049 0.000 0.787 287 A CB -2.375 16.632 19.000 0.013 0.000 1.017 287 A HN 0.901 nan 8.150 nan 0.000 0.516 288 C N -1.616 117.717 119.300 0.054 0.000 3.255 288 C HA 0.599 5.060 4.460 0.003 0.000 0.282 288 C C 1.902 177.013 174.990 0.202 0.000 1.441 288 C CA 0.245 59.258 59.018 -0.009 0.000 1.785 288 C CB -0.431 27.258 27.740 -0.086 0.000 2.583 288 C HN 2.238 nan 8.230 nan 0.000 0.615 289 G N 1.113 110.095 108.800 0.303 0.000 2.227 289 G HA2 -0.171 3.791 3.960 0.003 0.000 0.168 289 G HA3 -0.171 3.791 3.960 0.003 0.000 0.168 289 G C 0.915 176.103 174.900 0.481 0.000 1.006 289 G CA 0.136 45.475 45.100 0.399 0.000 0.684 289 G HN 0.431 nan 8.290 nan 0.000 0.489 290 K N 0.068 120.711 120.400 0.404 0.000 2.009 290 K HA -0.070 4.251 4.320 0.003 0.000 0.210 290 K C 2.516 179.171 176.600 0.091 0.000 1.049 290 K CA 1.948 58.335 56.287 0.167 0.000 0.929 290 K CB -0.363 32.120 32.500 -0.030 0.000 0.714 290 K HN 0.279 nan 8.250 nan 0.000 0.440 291 T N 1.426 116.014 114.554 0.058 0.000 2.788 291 T HA -0.090 4.262 4.350 0.003 0.000 0.268 291 T C 1.565 176.270 174.700 0.009 0.000 1.044 291 T CA 1.076 63.161 62.100 -0.025 0.000 1.139 291 T CB -0.209 68.638 68.868 -0.035 0.000 0.867 291 T HN 0.255 nan 8.240 nan 0.000 0.454 292 N N 0.776 119.538 118.700 0.102 0.000 2.244 292 N HA -0.020 4.722 4.740 0.003 0.000 0.183 292 N C 1.755 177.326 175.510 0.101 0.000 1.016 292 N CA 0.716 53.843 53.050 0.128 0.000 0.866 292 N CB -0.138 38.482 38.487 0.222 0.000 0.980 292 N HN 0.235 nan 8.380 nan 0.000 0.430 293 L N 1.277 122.587 121.223 0.146 0.000 2.095 293 L HA 0.093 4.435 4.340 0.003 0.000 0.204 293 L C 2.231 179.142 176.870 0.068 0.000 1.080 293 L CA 1.107 56.032 54.840 0.142 0.000 0.759 293 L CB -0.569 41.681 42.059 0.317 0.000 0.914 293 L HN -0.006 nan 8.230 nan 0.000 0.439 294 A N 0.135 122.972 122.820 0.027 0.000 2.019 294 A HA -0.147 4.175 4.320 0.003 0.000 0.219 294 A C 1.928 179.489 177.584 -0.039 0.000 1.164 294 A CA 1.897 53.925 52.037 -0.014 0.000 0.644 294 A CB -0.642 18.320 19.000 -0.064 0.000 0.805 294 A HN 0.626 nan 8.150 nan 0.000 0.449 295 M N -1.766 117.794 119.600 -0.067 0.000 2.692 295 M HA 0.437 4.919 4.480 0.003 0.000 0.372 295 M C 0.302 176.584 176.300 -0.029 0.000 1.192 295 M CA -0.390 54.867 55.300 -0.072 0.000 0.928 295 M CB -0.060 32.446 32.600 -0.157 0.000 1.366 295 M HN 0.302 nan 8.290 nan 0.000 0.517 296 M N 2.718 122.316 119.600 -0.002 0.000 2.246 296 M HA 0.051 4.533 4.480 0.003 0.000 0.327 296 M C -0.826 175.473 176.300 -0.000 0.000 1.090 296 M CA 1.045 56.347 55.300 0.004 0.000 1.087 296 M CB 0.388 32.989 32.600 0.001 0.000 1.587 296 M HN 0.460 nan 8.290 nan 0.000 0.444 297 N N 6.445 125.141 118.700 -0.007 0.000 2.500 297 N HA 0.474 5.216 4.740 0.003 0.000 0.236 297 N C -2.622 172.881 175.510 -0.012 0.000 1.022 297 N CA -1.707 51.339 53.050 -0.007 0.000 0.935 297 N CB 0.810 39.287 38.487 -0.017 0.000 1.147 297 N HN 0.365 nan 8.380 nan 0.000 0.512 298 P HA 0.081 nan 4.420 nan 0.000 0.271 298 P C 0.560 177.852 177.300 -0.014 0.000 1.216 298 P CA -0.134 62.961 63.100 -0.009 0.000 0.776 298 P CB 0.815 32.542 31.700 0.045 0.000 0.881 299 T N -0.102 114.421 114.554 -0.051 0.000 3.043 299 T HA 0.071 4.422 4.350 0.003 0.000 0.263 299 T C 0.976 175.662 174.700 -0.022 0.000 1.094 299 T CA 0.210 62.282 62.100 -0.047 0.000 1.127 299 T CB -0.335 68.482 68.868 -0.084 0.000 0.905 299 T HN 0.201 nan 8.240 nan 0.000 0.490 300 L N 3.467 124.674 121.223 -0.027 0.000 2.410 300 L HA 0.315 4.657 4.340 0.003 0.000 0.273 300 L C -2.047 174.917 176.870 0.156 0.000 1.144 300 L CA -2.185 52.669 54.840 0.025 0.000 0.863 300 L CB 0.336 42.330 42.059 -0.108 0.000 1.140 300 L HN 0.084 nan 8.230 nan 0.000 0.463 301 P HA 0.060 nan 4.420 nan 0.000 0.268 301 P C 0.742 178.142 177.300 0.166 0.000 1.205 301 P CA 0.360 63.531 63.100 0.119 0.000 0.771 301 P CB 1.017 32.757 31.700 0.067 0.000 0.858 302 G N 0.740 109.582 108.800 0.070 0.000 2.179 302 G HA2 -0.223 3.739 3.960 0.003 0.000 0.260 302 G HA3 -0.223 3.739 3.960 0.003 0.000 0.260 302 G C -0.500 174.291 174.900 -0.181 0.000 0.977 302 G CA -0.420 44.643 45.100 -0.063 0.000 0.641 302 G HN 0.420 nan 8.290 nan 0.000 0.533 303 W N 0.611 121.866 121.300 -0.075 0.000 2.438 303 W HA 0.738 5.401 4.660 0.006 0.000 0.324 303 W C 0.511 176.992 176.519 -0.064 0.000 1.119 303 W CA -0.663 56.627 57.345 -0.091 0.000 1.221 303 W CB 1.217 30.621 29.460 -0.094 0.000 1.253 303 W HN 0.091 nan 8.180 nan 0.000 0.555 304 K N 1.798 122.282 120.400 0.141 0.000 2.427 304 K HA 0.660 4.982 4.320 0.003 0.000 0.252 304 K C -1.665 174.993 176.600 0.097 0.000 0.931 304 K CA -0.641 55.695 56.287 0.082 0.000 0.793 304 K CB 1.812 34.321 32.500 0.014 0.000 1.211 304 K HN 0.313 nan 8.250 nan 0.000 0.426 305 V N 3.179 123.138 119.914 0.076 0.000 2.581 305 V HA 0.421 4.543 4.120 0.003 0.000 0.303 305 V C -0.717 175.402 176.094 0.042 0.000 1.041 305 V CA -0.648 61.690 62.300 0.064 0.000 0.907 305 V CB 1.779 33.639 31.823 0.061 0.000 0.994 305 V HN 0.836 nan 8.190 nan 0.000 0.442 306 E N 1.624 121.849 120.200 0.042 0.000 2.317 306 E HA 0.444 4.795 4.350 0.003 0.000 0.270 306 E C -1.457 175.193 176.600 0.083 0.000 0.885 306 E CA -0.547 55.886 56.400 0.056 0.000 0.760 306 E CB 2.370 32.110 29.700 0.067 0.000 1.227 306 E HN 0.706 nan 8.360 nan 0.000 0.434 307 C N 3.159 122.504 119.300 0.075 0.000 2.307 307 C HA 0.375 4.836 4.460 0.003 0.000 0.340 307 C C 1.239 176.315 174.990 0.143 0.000 1.275 307 C CA -0.281 58.786 59.018 0.082 0.000 1.811 307 C CB -0.349 27.401 27.740 0.016 0.000 2.372 307 C HN 0.702 nan 8.230 nan 0.000 0.531 308 V N 5.189 125.226 119.914 0.204 0.000 2.581 308 V HA 0.412 4.533 4.120 0.003 0.000 0.240 308 V C 1.382 177.636 176.094 0.267 0.000 1.054 308 V CA 1.333 63.799 62.300 0.276 0.000 1.076 308 V CB -0.119 31.862 31.823 0.263 0.000 0.748 308 V HN 1.050 nan 8.190 nan 0.000 0.474 309 G N -0.079 108.847 108.800 0.211 0.000 2.698 309 G HA2 0.463 4.425 3.960 0.003 0.000 0.293 309 G HA3 0.463 4.425 3.960 0.003 0.000 0.293 309 G C -0.848 174.144 174.900 0.153 0.000 1.437 309 G CA 0.418 45.656 45.100 0.229 0.000 0.852 309 G HN 0.136 nan 8.290 nan 0.000 0.499 310 D N -1.299 119.204 120.400 0.171 0.000 2.433 310 D HA 0.168 4.809 4.640 0.003 0.000 0.211 310 D C 0.505 176.838 176.300 0.055 0.000 1.114 310 D CA 0.314 54.339 54.000 0.042 0.000 0.837 310 D CB 1.305 42.045 40.800 -0.100 0.000 0.984 310 D HN 0.370 nan 8.370 nan 0.000 0.505 311 D N -0.664 119.793 120.400 0.096 0.000 2.001 311 D HA 0.267 4.909 4.640 0.003 0.000 0.348 311 D C -0.387 175.999 176.300 0.142 0.000 1.074 311 D CA 0.119 54.188 54.000 0.115 0.000 0.928 311 D CB 1.082 41.972 40.800 0.149 0.000 1.823 311 D HN 0.076 nan 8.370 nan 0.000 0.540 312 I N 1.273 121.897 120.570 0.090 0.000 2.533 312 I HA 0.683 4.855 4.170 0.003 0.000 0.290 312 I C -1.106 175.039 176.117 0.047 0.000 1.056 312 I CA -1.090 60.257 61.300 0.077 0.000 1.057 312 I CB 2.271 40.270 38.000 -0.002 0.000 1.240 312 I HN 0.021 nan 8.210 nan 0.000 0.423 313 A N 5.836 128.750 122.820 0.157 0.000 2.356 313 A HA 0.776 5.097 4.320 0.003 0.000 0.310 313 A C -1.877 175.968 177.584 0.434 0.000 1.075 313 A CA -0.384 51.765 52.037 0.187 0.000 0.746 313 A CB 0.989 20.102 19.000 0.189 0.000 1.221 313 A HN 0.608 nan 8.150 nan 0.000 0.443 314 W N 2.127 123.525 121.300 0.164 0.000 2.429 314 W HA 0.710 5.372 4.660 0.003 0.000 0.314 314 W C -0.291 176.310 176.519 0.137 0.000 1.062 314 W CA -1.084 56.404 57.345 0.238 0.000 1.211 314 W CB 1.085 30.642 29.460 0.161 0.000 1.305 314 W HN 0.522 nan 8.180 nan 0.000 0.476 315 M N 3.173 123.006 119.600 0.389 0.000 2.501 315 M HA 0.491 4.972 4.480 0.003 0.000 0.293 315 M C -0.565 175.797 176.300 0.103 0.000 1.192 315 M CA -0.884 54.500 55.300 0.141 0.000 0.886 315 M CB 3.551 36.187 32.600 0.059 0.000 1.710 315 M HN 0.283 nan 8.290 nan 0.000 0.457 316 K N 1.713 122.086 120.400 -0.045 0.000 2.542 316 K HA 0.527 4.849 4.320 0.003 0.000 0.259 316 K C -1.909 174.608 176.600 -0.138 0.000 0.932 316 K CA -0.552 55.726 56.287 -0.014 0.000 0.820 316 K CB 2.081 34.592 32.500 0.017 0.000 1.345 316 K HN 0.514 nan 8.250 nan 0.000 0.432 317 F N 3.118 123.056 119.950 -0.020 0.000 2.495 317 F HA 0.051 4.580 4.527 0.003 0.000 0.365 317 F C 1.119 176.897 175.800 -0.036 0.000 1.090 317 F CA 0.334 58.307 58.000 -0.045 0.000 1.235 317 F CB 0.527 39.479 39.000 -0.080 0.000 1.119 317 F HN 0.582 nan 8.300 nan 0.000 0.562 318 D N 1.879 122.351 120.400 0.119 0.000 2.478 318 D HA 0.356 4.998 4.640 0.003 0.000 0.269 318 D C 0.824 177.167 176.300 0.071 0.000 1.232 318 D CA -0.400 53.638 54.000 0.063 0.000 1.059 318 D CB 0.418 41.229 40.800 0.018 0.000 1.104 318 D HN 0.446 nan 8.370 nan 0.000 0.566 319 A N -0.886 121.954 122.820 0.033 0.000 2.119 319 A HA -0.117 4.205 4.320 0.003 0.000 0.217 319 A C 1.793 179.387 177.584 0.017 0.000 1.153 319 A CA 0.979 53.028 52.037 0.020 0.000 0.692 319 A CB -0.610 18.394 19.000 0.006 0.000 0.799 319 A HN 0.451 nan 8.150 nan 0.000 0.458 320 Q N -1.411 118.404 119.800 0.025 0.000 2.403 320 Q HA 0.303 4.645 4.340 0.003 0.000 0.203 320 Q C 1.215 177.237 176.000 0.036 0.000 0.932 320 Q CA 0.815 56.631 55.803 0.021 0.000 0.945 320 Q CB 0.140 28.889 28.738 0.018 0.000 1.045 320 Q HN 0.864 nan 8.270 nan 0.000 0.511 321 G N 0.025 108.867 108.800 0.070 0.000 2.157 321 G HA2 -0.236 3.726 3.960 0.003 0.000 0.248 321 G HA3 -0.236 3.726 3.960 0.003 0.000 0.248 321 G C -0.206 174.841 174.900 0.246 0.000 0.979 321 G CA -0.203 44.965 45.100 0.114 0.000 0.650 321 G HN 0.284 nan 8.290 nan 0.000 0.529 322 N N 0.284 119.078 118.700 0.156 0.000 2.514 322 N HA 0.371 5.113 4.740 0.003 0.000 0.277 322 N C -0.003 175.489 175.510 -0.030 0.000 1.126 322 N CA -0.325 52.776 53.050 0.085 0.000 0.978 322 N CB 1.800 40.299 38.487 0.020 0.000 1.106 322 N HN 0.285 nan 8.380 nan 0.000 0.461 323 L N 3.622 124.686 121.223 -0.265 0.000 2.342 323 L HA 0.169 4.510 4.340 0.003 0.000 0.285 323 L C 0.148 176.834 176.870 -0.306 0.000 1.095 323 L CA 0.051 54.473 54.840 -0.697 0.000 0.843 323 L CB -0.147 41.396 42.059 -0.861 0.000 1.201 323 L HN 0.299 nan 8.230 nan 0.000 0.445 324 R N 4.705 125.060 120.500 -0.240 0.000 2.407 324 R HA 0.783 5.125 4.340 0.003 0.000 0.303 324 R C -0.684 175.554 176.300 -0.105 0.000 0.981 324 R CA -0.584 55.431 56.100 -0.142 0.000 0.905 324 R CB 1.426 31.661 30.300 -0.108 0.000 1.099 324 R HN 0.741 nan 8.270 nan 0.000 0.459 325 A N 4.134 126.903 122.820 -0.085 0.000 2.342 325 A HA 0.669 4.990 4.320 0.003 0.000 0.323 325 A C -0.209 177.360 177.584 -0.025 0.000 1.125 325 A CA -0.888 51.139 52.037 -0.018 0.000 0.785 325 A CB 0.825 19.831 19.000 0.010 0.000 1.221 325 A HN 0.830 nan 8.150 nan 0.000 0.463 326 I N -0.515 120.074 120.570 0.031 0.000 2.740 326 I HA 0.623 4.794 4.170 0.003 0.000 0.303 326 I C -0.562 175.546 176.117 -0.016 0.000 1.044 326 I CA -1.007 60.292 61.300 -0.002 0.000 1.064 326 I CB 2.237 40.226 38.000 -0.018 0.000 1.249 326 I HN 0.493 nan 8.210 nan 0.000 0.433 327 N N 5.936 124.624 118.700 -0.021 0.000 2.439 327 N HA 0.411 5.152 4.740 0.003 0.000 0.249 327 N C -1.831 173.577 175.510 -0.171 0.000 1.003 327 N CA -2.556 50.473 53.050 -0.036 0.000 0.942 327 N CB 1.158 39.734 38.487 0.149 0.000 1.115 327 N HN 0.461 nan 8.380 nan 0.000 0.505 328 P HA 0.023 nan 4.420 nan 0.000 0.241 328 P C -0.425 176.718 177.300 -0.261 0.000 1.191 328 P CA 0.676 63.420 63.100 -0.594 0.000 0.771 328 P CB 0.563 31.372 31.700 -1.486 0.000 0.929 329 E N -0.042 120.082 120.200 -0.126 0.000 2.322 329 E HA 0.166 4.517 4.350 0.003 0.000 0.257 329 E C 0.243 176.891 176.600 0.080 0.000 1.155 329 E CA -0.423 55.963 56.400 -0.023 0.000 0.936 329 E CB 0.400 30.096 29.700 -0.006 0.000 1.130 329 E HN -0.133 nan 8.360 nan 0.000 0.465 330 N N -0.967 117.763 118.700 0.049 0.000 2.159 330 N HA 0.171 4.913 4.740 0.003 0.000 0.217 330 N C -0.622 174.838 175.510 -0.083 0.000 1.223 330 N CA 0.063 53.180 53.050 0.112 0.000 0.896 330 N CB 1.235 39.756 38.487 0.057 0.000 1.064 330 N HN 0.489 nan 8.380 nan 0.000 0.518 331 G N -1.097 107.583 108.800 -0.200 0.000 2.663 331 G HA2 0.505 4.466 3.960 0.003 0.000 0.299 331 G HA3 0.505 4.466 3.960 0.003 0.000 0.299 331 G C -1.842 172.874 174.900 -0.307 0.000 1.372 331 G CA -0.578 44.288 45.100 -0.390 0.000 0.781 331 G HN -0.020 nan 8.290 nan 0.000 0.491 332 F N -0.092 119.895 119.950 0.062 0.000 2.493 332 F HA 0.567 5.095 4.527 0.002 0.000 0.329 332 F C -0.676 175.204 175.800 0.135 0.000 1.126 332 F CA -1.468 56.594 58.000 0.104 0.000 0.937 332 F CB 2.169 41.269 39.000 0.167 0.000 1.146 332 F HN 0.309 nan 8.300 nan 0.000 0.442 333 F N 3.067 123.056 119.950 0.065 0.000 2.334 333 F HA 0.710 5.238 4.527 0.002 0.000 0.343 333 F C 0.255 175.872 175.800 -0.304 0.000 1.136 333 F CA -0.847 57.082 58.000 -0.118 0.000 1.237 333 F CB 0.048 38.987 39.000 -0.101 0.000 1.525 333 F HN 0.491 nan 8.300 nan 0.000 0.528 334 G N 2.813 111.021 108.800 -0.987 0.000 2.389 334 G HA2 0.473 4.435 3.960 0.003 0.000 0.328 334 G HA3 0.473 4.435 3.960 0.003 0.000 0.328 334 G C -0.961 173.160 174.900 -1.298 0.000 1.133 334 G CA -0.714 43.647 45.100 -1.231 0.000 0.891 334 G HN 0.272 nan 8.290 nan 0.000 0.485 335 V N 1.833 121.335 119.914 -0.686 0.000 2.540 335 V HA 0.194 4.316 4.120 0.003 0.000 0.297 335 V C 1.497 177.293 176.094 -0.496 0.000 1.024 335 V CA 0.769 62.782 62.300 -0.480 0.000 1.105 335 V CB 0.622 32.305 31.823 -0.234 0.000 0.938 335 V HN 0.985 nan 8.190 nan 0.000 0.482 336 A N 7.776 130.269 122.820 -0.544 0.000 1.855 336 A HA 0.183 4.504 4.320 0.003 0.000 0.213 336 A C -1.301 175.686 177.584 -0.995 0.000 1.195 336 A CA 0.536 52.078 52.037 -0.825 0.000 0.610 336 A CB -1.080 17.317 19.000 -1.006 0.000 0.837 336 A HN 0.723 nan 8.150 nan 0.000 0.444 337 P HA 0.252 nan 4.420 nan 0.000 0.265 337 P C 0.840 178.063 177.300 -0.129 0.000 1.187 337 P CA 1.950 64.867 63.100 -0.305 0.000 0.766 337 P CB 0.482 32.108 31.700 -0.124 0.000 0.820 338 G N 1.473 110.307 108.800 0.057 0.000 2.241 338 G HA2 -0.215 3.746 3.960 0.003 0.000 0.244 338 G HA3 -0.215 3.746 3.960 0.003 0.000 0.244 338 G C 0.234 175.174 174.900 0.067 0.000 0.998 338 G CA 0.029 45.180 45.100 0.086 0.000 0.621 338 G HN 0.595 nan 8.290 nan 0.000 0.519 339 T N 2.115 116.737 114.554 0.114 0.000 2.779 339 T HA 0.575 4.927 4.350 0.003 0.000 0.296 339 T C 0.426 175.297 174.700 0.286 0.000 0.938 339 T CA 0.810 63.009 62.100 0.165 0.000 1.119 339 T CB 1.259 70.217 68.868 0.149 0.000 0.891 339 T HN 1.395 nan 8.240 nan 0.000 0.526 340 S N 1.688 117.423 115.700 0.058 0.000 2.671 340 S HA 0.443 4.915 4.470 0.003 0.000 0.277 340 S C 0.999 175.566 174.600 -0.054 0.000 1.165 340 S CA -0.877 57.324 58.200 0.002 0.000 0.822 340 S CB 0.896 64.056 63.200 -0.068 0.000 1.150 340 S HN 0.182 nan 8.310 nan 0.000 0.479 341 V N 1.630 121.507 119.914 -0.061 0.000 2.490 341 V HA -0.113 4.009 4.120 0.003 0.000 0.250 341 V C 2.656 178.694 176.094 -0.093 0.000 1.061 341 V CA 2.301 64.562 62.300 -0.065 0.000 1.064 341 V CB -0.875 30.915 31.823 -0.055 0.000 0.670 341 V HN 0.951 nan 8.190 nan 0.000 0.461 342 K N 0.248 120.573 120.400 -0.125 0.000 2.103 342 K HA -0.147 4.174 4.320 0.003 0.000 0.204 342 K C 2.214 178.668 176.600 -0.245 0.000 1.052 342 K CA 1.835 58.025 56.287 -0.161 0.000 0.945 342 K CB -0.075 32.325 32.500 -0.166 0.000 0.722 342 K HN 0.682 nan 8.250 nan 0.000 0.443 343 T N -2.122 112.218 114.554 -0.357 0.000 3.031 343 T HA 0.026 4.377 4.350 0.003 0.000 0.254 343 T C 0.913 175.469 174.700 -0.240 0.000 1.060 343 T CA 0.315 62.041 62.100 -0.623 0.000 1.135 343 T CB 0.124 68.283 68.868 -1.182 0.000 0.896 343 T HN 0.007 nan 8.240 nan 0.000 0.472 344 N N 1.535 120.156 118.700 -0.131 0.000 2.700 344 N HA 0.279 5.020 4.740 0.003 0.000 0.242 344 N C -2.469 173.014 175.510 -0.045 0.000 1.541 344 N CA -1.790 51.236 53.050 -0.040 0.000 0.764 344 N CB 1.511 40.006 38.487 0.013 0.000 1.319 344 N HN 0.040 nan 8.380 nan 0.000 0.518 345 P HA -0.061 nan 4.420 nan 0.000 0.220 345 P C 0.682 177.957 177.300 -0.042 0.000 1.148 345 P CA 0.938 64.011 63.100 -0.045 0.000 0.803 345 P CB 0.587 32.262 31.700 -0.043 0.000 0.782 346 N N 0.290 118.965 118.700 -0.042 0.000 2.270 346 N HA -0.058 4.683 4.740 0.003 0.000 0.181 346 N C 1.899 177.370 175.510 -0.065 0.000 1.016 346 N CA 1.302 54.326 53.050 -0.043 0.000 0.870 346 N CB -0.710 37.754 38.487 -0.038 0.000 0.979 346 N HN 0.125 nan 8.380 nan 0.000 0.431 347 A N 1.576 124.344 122.820 -0.087 0.000 1.898 347 A HA -0.041 4.280 4.320 0.003 0.000 0.216 347 A C 2.121 179.590 177.584 -0.192 0.000 1.181 347 A CA 0.687 52.627 52.037 -0.163 0.000 0.620 347 A CB -0.354 18.553 19.000 -0.155 0.000 0.819 347 A HN 0.068 nan 8.150 nan 0.000 0.442 348 I N 0.224 120.732 120.570 -0.102 0.000 2.208 348 I HA -0.258 3.914 4.170 0.003 0.000 0.245 348 I C 2.230 178.303 176.117 -0.073 0.000 1.097 348 I CA 1.791 63.052 61.300 -0.064 0.000 1.363 348 I CB -1.166 36.819 38.000 -0.026 0.000 1.051 348 I HN 0.384 nan 8.210 nan 0.000 0.413 349 K N 0.054 120.418 120.400 -0.060 0.000 2.057 349 K HA -0.116 4.205 4.320 0.003 0.000 0.206 349 K C 2.035 178.605 176.600 -0.050 0.000 1.050 349 K CA 1.762 58.023 56.287 -0.043 0.000 0.935 349 K CB -0.281 32.203 32.500 -0.026 0.000 0.715 349 K HN 0.292 nan 8.250 nan 0.000 0.439 350 T N 2.180 116.695 114.554 -0.064 0.000 2.746 350 T HA -0.113 4.238 4.350 0.003 0.000 0.267 350 T C 1.749 176.395 174.700 -0.089 0.000 1.039 350 T CA 1.433 63.503 62.100 -0.050 0.000 1.142 350 T CB -0.259 68.612 68.868 0.004 0.000 0.866 350 T HN 0.405 nan 8.240 nan 0.000 0.444 351 I N -0.757 119.714 120.570 -0.166 0.000 3.735 351 I HA 0.156 4.327 4.170 0.003 0.000 0.310 351 I C 1.750 177.822 176.117 -0.076 0.000 1.270 351 I CA 0.178 61.372 61.300 -0.176 0.000 1.207 351 I CB -0.281 37.527 38.000 -0.320 0.000 1.013 351 I HN -0.019 nan 8.210 nan 0.000 0.452 352 Q N 3.088 122.839 119.800 -0.083 0.000 2.291 352 Q HA -0.024 4.317 4.340 0.003 0.000 0.205 352 Q C 0.338 176.332 176.000 -0.010 0.000 0.970 352 Q CA 1.130 56.877 55.803 -0.094 0.000 0.876 352 Q CB -0.065 28.660 28.738 -0.023 0.000 0.935 352 Q HN 0.780 nan 8.270 nan 0.000 0.455 353 K N -1.015 119.402 120.400 0.028 0.000 2.532 353 K HA 0.324 4.646 4.320 0.003 0.000 0.265 353 K C -0.523 176.137 176.600 0.100 0.000 0.948 353 K CA -0.796 55.543 56.287 0.088 0.000 0.842 353 K CB 1.273 33.823 32.500 0.085 0.000 1.392 353 K HN -0.265 nan 8.250 nan 0.000 0.436 354 N N 0.006 118.805 118.700 0.165 0.000 2.735 354 N HA -0.129 4.612 4.740 0.003 0.000 0.248 354 N C -1.280 174.345 175.510 0.192 0.000 1.083 354 N CA 1.463 54.646 53.050 0.221 0.000 0.703 354 N CB -1.308 37.283 38.487 0.174 0.000 1.005 354 N HN 0.783 nan 8.380 nan 0.000 0.550 355 T N 0.678 115.334 114.554 0.170 0.000 2.863 355 T HA 0.667 5.019 4.350 0.003 0.000 0.285 355 T C 0.668 175.416 174.700 0.080 0.000 1.009 355 T CA -0.481 61.623 62.100 0.007 0.000 0.989 355 T CB 1.948 70.675 68.868 -0.235 0.000 1.004 355 T HN 0.061 nan 8.240 nan 0.000 0.455 356 I N 3.100 123.683 120.570 0.022 0.000 2.354 356 I HA 0.449 4.621 4.170 0.003 0.000 0.292 356 I C -0.846 175.281 176.117 0.017 0.000 0.989 356 I CA -0.671 60.730 61.300 0.170 0.000 1.188 356 I CB 0.928 39.033 38.000 0.176 0.000 1.342 356 I HN 0.496 nan 8.210 nan 0.000 0.457 357 F N 3.184 123.320 119.950 0.309 0.000 2.450 357 F HA 0.498 5.027 4.527 0.002 0.000 0.332 357 F C 0.422 176.383 175.800 0.268 0.000 1.093 357 F CA -0.510 57.652 58.000 0.270 0.000 1.003 357 F CB 1.975 41.149 39.000 0.290 0.000 1.151 357 F HN 0.242 nan 8.300 nan 0.000 0.474 358 T N 2.725 117.496 114.554 0.362 0.000 2.840 358 T HA 0.261 4.613 4.350 0.003 0.000 0.287 358 T C -0.392 174.391 174.700 0.138 0.000 0.991 358 T CA -0.795 61.453 62.100 0.247 0.000 0.964 358 T CB 0.796 69.812 68.868 0.246 0.000 0.954 358 T HN 0.623 nan 8.240 nan 0.000 0.438 359 N N 0.218 119.003 118.700 0.142 0.000 2.818 359 N HA -0.136 4.606 4.740 0.003 0.000 0.250 359 N C 0.112 175.714 175.510 0.152 0.000 1.108 359 N CA 1.087 54.217 53.050 0.133 0.000 0.745 359 N CB -1.849 36.554 38.487 -0.141 0.000 1.104 359 N HN 0.686 nan 8.380 nan 0.000 0.557 360 V N -3.103 116.952 119.914 0.235 0.000 3.234 360 V HA 0.932 5.054 4.120 0.003 0.000 0.317 360 V C 0.963 177.206 176.094 0.248 0.000 1.081 360 V CA -0.452 62.010 62.300 0.270 0.000 1.037 360 V CB 1.574 33.649 31.823 0.421 0.000 1.148 360 V HN 0.271 nan 8.190 nan 0.000 0.453 361 A N 0.608 123.546 122.820 0.197 0.000 2.286 361 A HA 0.635 4.956 4.320 0.003 0.000 0.286 361 A C -0.002 177.632 177.584 0.083 0.000 1.097 361 A CA -0.445 51.657 52.037 0.109 0.000 0.821 361 A CB 0.549 19.556 19.000 0.012 0.000 1.076 361 A HN 1.031 nan 8.150 nan 0.000 0.490 362 E N 0.184 120.410 120.200 0.043 0.000 2.210 362 E HA 0.457 4.808 4.350 0.003 0.000 0.266 362 E C -0.288 176.293 176.600 -0.032 0.000 0.883 362 E CA -0.540 55.866 56.400 0.010 0.000 0.761 362 E CB 1.319 31.032 29.700 0.022 0.000 1.156 362 E HN 0.804 nan 8.360 nan 0.000 0.412 363 T N 0.511 115.025 114.554 -0.067 0.000 2.849 363 T HA 0.109 4.460 4.350 0.003 0.000 0.284 363 T C 1.309 175.956 174.700 -0.089 0.000 1.004 363 T CA -0.062 61.972 62.100 -0.110 0.000 1.021 363 T CB 1.424 70.205 68.868 -0.144 0.000 1.013 363 T HN 0.424 nan 8.240 nan 0.000 0.527 364 S N -0.009 115.639 115.700 -0.087 0.000 2.474 364 S HA -0.104 4.368 4.470 0.003 0.000 0.235 364 S C 1.113 175.665 174.600 -0.081 0.000 0.997 364 S CA 0.707 58.865 58.200 -0.069 0.000 0.949 364 S CB -0.572 62.593 63.200 -0.058 0.000 0.766 364 S HN 0.911 nan 8.310 nan 0.000 0.517 365 D N 0.327 120.666 120.400 -0.102 0.000 2.358 365 D HA 0.269 4.911 4.640 0.003 0.000 0.224 365 D C 1.160 177.360 176.300 -0.166 0.000 1.123 365 D CA 0.298 54.226 54.000 -0.119 0.000 0.833 365 D CB -0.520 40.210 40.800 -0.117 0.000 0.946 365 D HN 0.518 nan 8.370 nan 0.000 0.505 366 G N -0.701 108.006 108.800 -0.156 0.000 2.149 366 G HA2 -0.091 3.870 3.960 0.003 0.000 0.235 366 G HA3 -0.091 3.870 3.960 0.003 0.000 0.235 366 G C 0.498 175.227 174.900 -0.285 0.000 1.018 366 G CA -0.138 44.851 45.100 -0.185 0.000 0.728 366 G HN 0.783 nan 8.290 nan 0.000 0.508 367 G N -1.491 107.163 108.800 -0.243 0.000 2.552 367 G HA2 0.894 4.856 3.960 0.003 0.000 0.318 367 G HA3 0.894 4.856 3.960 0.003 0.000 0.318 367 G C 0.273 175.163 174.900 -0.016 0.000 1.240 367 G CA 0.103 45.090 45.100 -0.189 0.000 1.002 367 G HN 1.519 nan 8.290 nan 0.000 0.493 368 V N -2.658 117.274 119.914 0.029 0.000 2.834 368 V HA 0.828 4.950 4.120 0.003 0.000 0.313 368 V C -1.000 174.957 176.094 -0.227 0.000 1.060 368 V CA -1.130 61.070 62.300 -0.166 0.000 0.989 368 V CB 1.488 33.029 31.823 -0.470 0.000 1.041 368 V HN 0.670 nan 8.190 nan 0.000 0.459 369 Y N 2.487 122.559 120.300 -0.380 0.000 2.544 369 Y HA 0.777 5.328 4.550 0.003 0.000 0.342 369 Y C -1.346 174.416 175.900 -0.229 0.000 1.062 369 Y CA -0.915 56.901 58.100 -0.473 0.000 1.023 369 Y CB 2.229 40.531 38.460 -0.263 0.000 1.308 369 Y HN 1.096 nan 8.280 nan 0.000 0.457 370 W N 1.323 122.429 121.300 -0.322 0.000 3.059 370 W HA 0.596 5.257 4.660 0.002 0.000 0.329 370 W C -1.460 174.901 176.519 -0.265 0.000 1.246 370 W CA -1.140 56.078 57.345 -0.212 0.000 1.190 370 W CB 0.152 29.538 29.460 -0.124 0.000 1.423 370 W HN 0.345 nan 8.180 nan 0.000 0.571 371 E N 1.121 121.408 120.200 0.145 0.000 2.608 371 E HA 0.362 4.713 4.350 0.003 0.000 0.259 371 E C 1.222 177.933 176.600 0.185 0.000 0.951 371 E CA 2.437 58.906 56.400 0.116 0.000 0.945 371 E CB 0.078 29.842 29.700 0.105 0.000 0.916 371 E HN 1.207 nan 8.360 nan 0.000 0.477 372 G N 2.976 111.826 108.800 0.084 0.000 2.148 372 G HA2 -0.346 3.615 3.960 0.003 0.000 0.254 372 G HA3 -0.346 3.615 3.960 0.003 0.000 0.254 372 G C 0.852 175.779 174.900 0.044 0.000 0.981 372 G CA 0.364 45.508 45.100 0.073 0.000 0.670 372 G HN 0.622 nan 8.290 nan 0.000 0.528 373 I N 0.061 120.552 120.570 -0.132 0.000 2.676 373 I HA 0.061 4.233 4.170 0.003 0.000 0.259 373 I C 1.319 177.286 176.117 -0.251 0.000 1.194 373 I CA 1.477 62.577 61.300 -0.333 0.000 1.473 373 I CB 0.011 37.346 38.000 -1.108 0.000 1.096 373 I HN 0.264 nan 8.210 nan 0.000 0.443 374 D N 2.420 122.701 120.400 -0.198 0.000 2.699 374 D HA -0.231 4.410 4.640 0.003 0.000 0.239 374 D C -0.518 175.724 176.300 -0.097 0.000 1.136 374 D CA 0.774 54.711 54.000 -0.105 0.000 0.668 374 D CB -0.886 39.864 40.800 -0.083 0.000 1.060 374 D HN 0.591 nan 8.370 nan 0.000 0.429 375 E N 0.809 120.946 120.200 -0.106 0.000 2.279 375 E HA 0.313 4.664 4.350 0.003 0.000 0.252 375 E C -2.196 174.452 176.600 0.080 0.000 0.894 375 E CA -1.742 54.640 56.400 -0.030 0.000 0.785 375 E CB 1.559 31.223 29.700 -0.061 0.000 1.237 375 E HN 0.168 nan 8.360 nan 0.000 0.418 376 P HA 0.077 nan 4.420 nan 0.000 0.268 376 P C -0.504 176.830 177.300 0.055 0.000 1.205 376 P CA 0.036 63.178 63.100 0.069 0.000 0.771 376 P CB 1.008 32.726 31.700 0.030 0.000 0.858 377 L N 1.626 122.869 121.223 0.033 0.000 2.334 377 L HA 0.526 4.867 4.340 0.003 0.000 0.275 377 L C 0.941 177.793 176.870 -0.030 0.000 1.036 377 L CA -1.232 53.594 54.840 -0.024 0.000 0.807 377 L CB 1.334 43.327 42.059 -0.110 0.000 1.231 377 L HN 0.423 nan 8.230 nan 0.000 0.438 378 A N 3.549 126.347 122.820 -0.037 0.000 2.531 378 A HA 0.338 4.660 4.320 0.003 0.000 0.236 378 A C -2.249 175.312 177.584 -0.039 0.000 1.062 378 A CA -0.791 51.226 52.037 -0.034 0.000 0.760 378 A CB -0.699 18.279 19.000 -0.037 0.000 0.995 378 A HN 0.441 nan 8.150 nan 0.000 0.501 379 P HA 0.299 nan 4.420 nan 0.000 0.265 379 P C 1.086 178.364 177.300 -0.038 0.000 1.193 379 P CA 1.612 64.692 63.100 -0.033 0.000 0.765 379 P CB 0.723 32.407 31.700 -0.027 0.000 0.823 380 G N 1.041 109.816 108.800 -0.041 0.000 2.284 380 G HA2 -0.222 3.740 3.960 0.003 0.000 0.230 380 G HA3 -0.222 3.740 3.960 0.003 0.000 0.230 380 G C 0.059 174.929 174.900 -0.050 0.000 1.021 380 G CA -0.115 44.960 45.100 -0.041 0.000 0.619 380 G HN 0.544 nan 8.290 nan 0.000 0.510 381 V N 3.136 123.013 119.914 -0.061 0.000 2.572 381 V HA 0.536 4.658 4.120 0.003 0.000 0.291 381 V C 1.083 177.126 176.094 -0.085 0.000 1.039 381 V CA 0.700 62.954 62.300 -0.077 0.000 1.055 381 V CB 0.981 32.748 31.823 -0.094 0.000 0.969 381 V HN 0.832 nan 8.190 nan 0.000 0.482 382 T N 3.172 117.680 114.554 -0.075 0.000 2.950 382 T HA 0.808 5.160 4.350 0.003 0.000 0.288 382 T C -0.609 174.053 174.700 -0.062 0.000 1.035 382 T CA -0.775 61.291 62.100 -0.057 0.000 1.028 382 T CB 1.807 70.656 68.868 -0.031 0.000 1.109 382 T HN 0.313 nan 8.240 nan 0.000 0.514 383 I N 1.144 121.712 120.570 -0.003 0.000 2.465 383 I HA 0.352 4.524 4.170 0.003 0.000 0.291 383 I C -0.158 176.015 176.117 0.093 0.000 1.014 383 I CA -0.799 60.515 61.300 0.023 0.000 1.093 383 I CB 2.328 40.383 38.000 0.093 0.000 1.267 383 I HN 0.668 nan 8.210 nan 0.000 0.431 384 T N 4.404 118.987 114.554 0.048 0.000 2.749 384 T HA 0.264 4.615 4.350 0.003 0.000 0.287 384 T C 0.320 175.047 174.700 0.045 0.000 0.970 384 T CA -0.585 61.550 62.100 0.057 0.000 0.980 384 T CB 1.033 69.920 68.868 0.031 0.000 0.924 384 T HN 0.753 nan 8.240 nan 0.000 0.456 385 S N 3.844 119.573 115.700 0.049 0.000 2.606 385 S HA 0.101 4.572 4.470 0.003 0.000 0.257 385 S C 1.541 176.156 174.600 0.026 0.000 1.327 385 S CA -0.881 57.305 58.200 -0.024 0.000 0.984 385 S CB 0.317 63.492 63.200 -0.042 0.000 0.941 385 S HN 0.916 nan 8.310 nan 0.000 0.576 386 W N 0.397 121.671 121.300 -0.043 0.000 2.611 386 W HA 0.100 4.762 4.660 0.003 0.000 0.251 386 W C 0.387 176.908 176.519 0.003 0.000 1.265 386 W CA 0.428 57.772 57.345 -0.003 0.000 1.295 386 W CB -0.801 28.667 29.460 0.014 0.000 1.129 386 W HN 0.631 nan 8.180 nan 0.000 0.630 387 K N 1.099 121.044 120.400 -0.757 0.000 2.410 387 K HA -0.046 4.276 4.320 0.003 0.000 0.200 387 K C 0.351 176.767 176.600 -0.306 0.000 1.023 387 K CA 0.084 55.929 56.287 -0.738 0.000 1.149 387 K CB -0.399 31.635 32.500 -0.776 0.000 0.859 387 K HN -0.117 nan 8.250 nan 0.000 0.514 388 N N 1.878 120.478 118.700 -0.166 0.000 2.754 388 N HA -0.165 4.577 4.740 0.003 0.000 0.248 388 N C -1.514 173.968 175.510 -0.046 0.000 1.093 388 N CA 0.994 54.005 53.050 -0.066 0.000 0.699 388 N CB -0.883 37.574 38.487 -0.051 0.000 1.016 388 N HN 0.254 nan 8.380 nan 0.000 0.552 389 K N 0.061 120.440 120.400 -0.035 0.000 2.385 389 K HA 0.331 4.652 4.320 0.003 0.000 0.248 389 K C -0.298 176.342 176.600 0.066 0.000 0.955 389 K CA -0.819 55.471 56.287 0.005 0.000 0.816 389 K CB 1.735 34.232 32.500 -0.005 0.000 1.250 389 K HN 0.184 nan 8.250 nan 0.000 0.434 390 E N 1.099 121.337 120.200 0.063 0.000 2.414 390 E HA 0.022 4.373 4.350 0.003 0.000 0.263 390 E C -1.461 175.243 176.600 0.173 0.000 1.000 390 E CA 0.154 56.609 56.400 0.092 0.000 0.914 390 E CB 0.585 30.309 29.700 0.040 0.000 0.948 390 E HN 0.374 nan 8.360 nan 0.000 0.444 391 W N 3.619 124.907 121.300 -0.020 0.000 3.022 391 W HA 0.436 5.097 4.660 0.003 0.000 0.335 391 W C -1.185 175.324 176.519 -0.016 0.000 1.133 391 W CA -0.669 56.674 57.345 -0.005 0.000 1.219 391 W CB 1.246 30.721 29.460 0.025 0.000 1.409 391 W HN 0.438 nan 8.180 nan 0.000 0.507 392 R N 4.610 124.667 120.500 -0.738 0.000 2.750 392 R HA 0.329 4.670 4.340 0.003 0.000 0.281 392 R C -1.975 173.518 176.300 -1.346 0.000 0.972 392 R CA -1.747 53.932 56.100 -0.702 0.000 0.912 392 R CB 1.949 32.017 30.300 -0.387 0.000 1.187 392 R HN 0.170 nan 8.270 nan 0.000 0.464 393 P HA -0.209 nan 4.420 nan 0.000 0.218 393 P C 0.634 177.733 177.300 -0.335 0.000 1.146 393 P CA 1.314 64.176 63.100 -0.398 0.000 0.820 393 P CB 0.283 31.974 31.700 -0.015 0.000 0.778 394 Q N -0.767 118.825 119.800 -0.346 0.000 2.280 394 Q HA 0.020 4.362 4.340 0.003 0.000 0.202 394 Q C -0.364 175.496 176.000 -0.232 0.000 0.903 394 Q CA -0.070 55.610 55.803 -0.206 0.000 0.948 394 Q CB -0.055 28.599 28.738 -0.140 0.000 1.058 394 Q HN 0.262 nan 8.270 nan 0.000 0.493 395 D N 0.307 120.456 120.400 -0.418 0.000 2.344 395 D HA -0.035 4.606 4.640 0.003 0.000 0.244 395 D C 0.591 176.855 176.300 -0.061 0.000 1.134 395 D CA 0.086 53.900 54.000 -0.310 0.000 0.930 395 D CB 1.018 41.464 40.800 -0.590 0.000 1.175 395 D HN 0.111 nan 8.370 nan 0.000 0.437 396 E N 0.016 120.220 120.200 0.007 0.000 2.152 396 E HA -0.093 4.258 4.350 0.003 0.000 0.192 396 E C -0.288 176.401 176.600 0.149 0.000 0.983 396 E CA 0.774 57.214 56.400 0.067 0.000 0.818 396 E CB 0.361 30.087 29.700 0.044 0.000 0.758 396 E HN 0.448 nan 8.360 nan 0.000 0.467 397 E N 1.239 121.578 120.200 0.231 0.000 2.250 397 E HA 0.251 4.602 4.350 0.003 0.000 0.269 397 E C -2.363 174.520 176.600 0.471 0.000 1.018 397 E CA -2.338 54.237 56.400 0.292 0.000 0.873 397 E CB 1.088 30.951 29.700 0.273 0.000 1.134 397 E HN 0.086 nan 8.360 nan 0.000 0.403 398 P HA -0.046 nan 4.420 nan 0.000 0.274 398 P C 0.629 177.942 177.300 0.021 0.000 1.237 398 P CA -0.266 62.967 63.100 0.222 0.000 0.793 398 P CB 0.726 32.474 31.700 0.081 0.000 0.977 399 C N 0.080 119.048 119.300 -0.554 0.000 2.464 399 C HA 0.461 4.923 4.460 0.003 0.000 0.278 399 C C 1.138 176.058 174.990 -0.117 0.000 1.375 399 C CA 0.262 58.697 59.018 -0.972 0.000 1.761 399 C CB -1.344 25.349 27.740 -1.744 0.000 1.944 399 C HN 0.615 nan 8.230 nan 0.000 0.509 400 A N 0.283 123.079 122.820 -0.040 0.000 2.350 400 A HA 0.562 4.883 4.320 0.003 0.000 0.324 400 A C -0.285 177.104 177.584 -0.324 0.000 1.118 400 A CA -0.341 51.687 52.037 -0.015 0.000 0.783 400 A CB 0.092 19.139 19.000 0.078 0.000 1.236 400 A HN 0.591 nan 8.150 nan 0.000 0.457 401 H N 2.214 120.719 119.070 -0.941 0.000 2.871 401 H HA 0.063 4.621 4.556 0.002 0.000 0.355 401 H C -1.718 173.311 175.328 -0.498 0.000 1.092 401 H CA -0.608 54.782 56.048 -1.096 0.000 1.420 401 H CB 1.191 30.041 29.762 -1.519 0.000 1.400 401 H HN 0.281 nan 8.280 nan 0.000 0.604 402 P HA -0.096 nan 4.420 nan 0.000 0.222 402 P C 0.609 177.798 177.300 -0.186 0.000 1.147 402 P CA 1.305 64.185 63.100 -0.368 0.000 0.790 402 P CB 0.283 31.759 31.700 -0.373 0.000 0.780 403 N N -0.921 117.791 118.700 0.020 0.000 2.273 403 N HA 0.029 4.770 4.740 0.003 0.000 0.231 403 N C -0.426 175.050 175.510 -0.056 0.000 1.134 403 N CA -0.219 52.839 53.050 0.012 0.000 0.856 403 N CB -0.212 38.285 38.487 0.016 0.000 1.068 403 N HN -0.062 nan 8.380 nan 0.000 0.510 404 S N -0.166 115.471 115.700 -0.107 0.000 2.573 404 S HA 0.289 4.760 4.470 0.003 0.000 0.277 404 S C 0.146 174.597 174.600 -0.248 0.000 1.346 404 S CA -0.287 57.820 58.200 -0.155 0.000 1.034 404 S CB 1.124 64.252 63.200 -0.120 0.000 0.879 404 S HN 0.149 nan 8.310 nan 0.000 0.528 405 R N 0.640 120.989 120.500 -0.252 0.000 2.808 405 R HA 0.506 4.848 4.340 0.003 0.000 0.272 405 R C -1.074 175.049 176.300 -0.295 0.000 0.995 405 R CA -0.663 55.121 56.100 -0.526 0.000 0.917 405 R CB 1.421 31.137 30.300 -0.973 0.000 1.217 405 R HN 0.774 nan 8.270 nan 0.000 0.471 406 F N -1.245 118.506 119.950 -0.331 0.000 2.470 406 F HA 0.704 5.233 4.527 0.003 0.000 0.329 406 F C -0.199 175.437 175.800 -0.274 0.000 1.072 406 F CA -1.473 56.298 58.000 -0.381 0.000 0.989 406 F CB 1.177 39.913 39.000 -0.439 0.000 1.193 406 F HN 0.337 nan 8.300 nan 0.000 0.481 407 C N 2.827 122.154 119.300 0.045 0.000 2.383 407 C HA 0.777 5.239 4.460 0.003 0.000 0.330 407 C C -0.702 174.336 174.990 0.081 0.000 1.168 407 C CA 0.121 59.226 59.018 0.145 0.000 1.374 407 C CB 0.020 27.864 27.740 0.174 0.000 2.014 407 C HN 1.124 nan 8.230 nan 0.000 0.439 408 T N 6.699 121.324 114.554 0.117 0.000 2.916 408 T HA 0.625 4.976 4.350 0.003 0.000 0.305 408 T C -3.042 171.607 174.700 -0.086 0.000 1.119 408 T CA -0.897 61.220 62.100 0.028 0.000 1.008 408 T CB 1.984 70.879 68.868 0.045 0.000 1.129 408 T HN 0.462 nan 8.240 nan 0.000 0.480 409 P HA 0.275 nan 4.420 nan 0.000 0.271 409 P C 0.021 177.079 177.300 -0.403 0.000 1.220 409 P CA -0.129 62.850 63.100 -0.201 0.000 0.768 409 P CB 0.629 32.269 31.700 -0.100 0.000 0.848 410 A N 3.208 125.633 122.820 -0.658 0.000 2.015 410 A HA -0.136 4.186 4.320 0.003 0.000 0.219 410 A C 2.035 179.197 177.584 -0.704 0.000 1.163 410 A CA 1.824 53.189 52.037 -1.119 0.000 0.646 410 A CB -1.433 16.721 19.000 -1.410 0.000 0.806 410 A HN 0.573 nan 8.150 nan 0.000 0.448 411 S N -0.432 115.039 115.700 -0.382 0.000 2.469 411 S HA -0.197 4.275 4.470 0.003 0.000 0.238 411 S C 1.562 176.101 174.600 -0.100 0.000 0.998 411 S CA 1.329 59.445 58.200 -0.141 0.000 0.957 411 S CB -0.420 62.836 63.200 0.093 0.000 0.764 411 S HN 0.707 nan 8.310 nan 0.000 0.514 412 Q N -0.187 119.546 119.800 -0.112 0.000 2.425 412 Q HA 0.213 4.554 4.340 0.003 0.000 0.204 412 Q C 0.523 176.510 176.000 -0.021 0.000 0.933 412 Q CA -0.110 55.666 55.803 -0.045 0.000 0.939 412 Q CB 0.089 28.808 28.738 -0.033 0.000 1.044 412 Q HN 0.655 nan 8.270 nan 0.000 0.513 413 C N 3.028 122.315 119.300 -0.020 0.000 2.627 413 C HA 0.128 4.589 4.460 0.003 0.000 0.404 413 C C -0.971 174.021 174.990 0.002 0.000 1.340 413 C CA -1.717 57.331 59.018 0.049 0.000 1.758 413 C CB 0.404 28.248 27.740 0.173 0.000 2.501 413 C HN 0.340 nan 8.230 nan 0.000 0.588 414 P HA -0.058 nan 4.420 nan 0.000 0.228 414 P C 0.529 177.833 177.300 0.008 0.000 1.151 414 P CA 1.414 64.517 63.100 0.004 0.000 0.770 414 P CB -0.220 31.480 31.700 0.001 0.000 0.786 415 I N -4.855 115.719 120.570 0.006 0.000 3.707 415 I HA 0.346 4.518 4.170 0.003 0.000 0.330 415 I C 0.337 176.463 176.117 0.015 0.000 1.572 415 I CA -1.091 60.217 61.300 0.014 0.000 1.104 415 I CB -0.165 37.843 38.000 0.013 0.000 1.240 415 I HN -0.336 nan 8.210 nan 0.000 0.475 416 I N 2.260 122.820 120.570 -0.017 0.000 2.710 416 I HA 0.039 4.210 4.170 0.003 0.000 0.286 416 I C 0.444 176.585 176.117 0.040 0.000 1.181 416 I CA 0.524 61.774 61.300 -0.084 0.000 1.430 416 I CB 0.389 38.193 38.000 -0.326 0.000 1.367 416 I HN 0.333 nan 8.210 nan 0.000 0.577 417 D N 8.515 128.991 120.400 0.127 0.000 2.382 417 D HA 0.201 4.842 4.640 0.003 0.000 0.245 417 D C -1.573 174.914 176.300 0.312 0.000 1.120 417 D CA -1.158 52.983 54.000 0.235 0.000 0.890 417 D CB 1.115 42.114 40.800 0.332 0.000 1.201 417 D HN 0.356 nan 8.370 nan 0.000 0.433 418 P HA -0.110 nan 4.420 nan 0.000 0.221 418 P C 0.201 177.627 177.300 0.210 0.000 1.145 418 P CA 0.781 64.013 63.100 0.219 0.000 0.795 418 P CB 0.108 31.897 31.700 0.148 0.000 0.775 419 A N -0.446 122.508 122.820 0.223 0.000 2.460 419 A HA 0.085 4.406 4.320 0.003 0.000 0.258 419 A C 1.646 179.299 177.584 0.114 0.000 1.300 419 A CA -0.664 51.444 52.037 0.119 0.000 0.913 419 A CB -1.454 17.595 19.000 0.082 0.000 1.031 419 A HN 0.343 nan 8.150 nan 0.000 0.512 420 W N 0.489 121.811 121.300 0.037 0.000 2.525 420 W HA 0.006 4.666 4.660 0.001 0.000 0.259 420 W C -0.094 176.418 176.519 -0.011 0.000 1.253 420 W CA 1.179 58.537 57.345 0.022 0.000 1.262 420 W CB -0.220 29.272 29.460 0.054 0.000 1.122 420 W HN 0.498 nan 8.180 nan 0.000 0.607 421 E N 1.013 120.816 120.200 -0.662 0.000 2.624 421 E HA 0.031 4.383 4.350 0.003 0.000 0.210 421 E C 0.137 176.536 176.600 -0.335 0.000 0.997 421 E CA -0.181 55.803 56.400 -0.695 0.000 0.999 421 E CB 0.635 29.782 29.700 -0.923 0.000 1.040 421 E HN -0.078 nan 8.360 nan 0.000 0.469 422 S N 2.015 117.592 115.700 -0.204 0.000 2.510 422 S HA 0.098 4.569 4.470 0.003 0.000 0.279 422 S C -1.652 172.872 174.600 -0.127 0.000 1.284 422 S CA -1.420 56.700 58.200 -0.135 0.000 1.059 422 S CB 0.748 63.894 63.200 -0.090 0.000 0.901 422 S HN -0.086 nan 8.310 nan 0.000 0.491 423 P HA -0.100 nan 4.420 nan 0.000 0.220 423 P C 1.182 178.433 177.300 -0.083 0.000 1.148 423 P CA 0.767 63.809 63.100 -0.096 0.000 0.803 423 P CB 0.065 31.716 31.700 -0.082 0.000 0.782 424 E N -0.129 120.024 120.200 -0.079 0.000 2.435 424 E HA 0.106 4.457 4.350 0.003 0.000 0.195 424 E C 0.901 177.449 176.600 -0.085 0.000 1.029 424 E CA 0.775 57.131 56.400 -0.074 0.000 0.865 424 E CB -0.560 29.104 29.700 -0.061 0.000 0.833 424 E HN 0.099 nan 8.360 nan 0.000 0.510 425 G N 0.646 109.386 108.800 -0.099 0.000 2.756 425 G HA2 -0.186 3.775 3.960 0.003 0.000 0.678 425 G HA3 -0.186 3.775 3.960 0.003 0.000 0.678 425 G C -0.217 174.576 174.900 -0.179 0.000 1.349 425 G CA -0.253 44.775 45.100 -0.120 0.000 0.847 425 G HN 0.730 nan 8.290 nan 0.000 0.548 426 V N -2.300 117.453 119.914 -0.269 0.000 2.667 426 V HA 0.924 5.046 4.120 0.003 0.000 0.308 426 V C -2.239 173.672 176.094 -0.306 0.000 1.048 426 V CA -2.013 59.994 62.300 -0.488 0.000 0.928 426 V CB 2.330 33.432 31.823 -1.201 0.000 1.004 426 V HN 0.917 nan 8.190 nan 0.000 0.444 427 P HA 0.407 nan 4.420 nan 0.000 0.292 427 P C -0.799 176.530 177.300 0.049 0.000 1.326 427 P CA -0.199 62.879 63.100 -0.038 0.000 0.787 427 P CB 1.092 32.805 31.700 0.021 0.000 0.903 428 I N 4.168 124.747 120.570 0.015 0.000 2.352 428 I HA 0.159 4.330 4.170 0.003 0.000 0.290 428 I C 1.397 177.564 176.117 0.084 0.000 1.036 428 I CA 0.037 61.382 61.300 0.075 0.000 1.336 428 I CB 0.457 38.483 38.000 0.043 0.000 1.407 428 I HN 0.418 nan 8.210 nan 0.000 0.497 429 E N 3.717 123.982 120.200 0.109 0.000 2.473 429 E HA 0.260 4.611 4.350 0.003 0.000 0.204 429 E C 0.727 177.405 176.600 0.129 0.000 0.994 429 E CA -0.114 56.340 56.400 0.090 0.000 0.945 429 E CB 1.168 30.889 29.700 0.034 0.000 0.990 429 E HN 0.788 nan 8.360 nan 0.000 0.493 430 G N 0.989 109.886 108.800 0.161 0.000 2.706 430 G HA2 0.611 4.572 3.960 0.003 0.000 0.297 430 G HA3 0.611 4.572 3.960 0.003 0.000 0.297 430 G C -1.290 173.712 174.900 0.169 0.000 1.403 430 G CA -0.602 44.635 45.100 0.228 0.000 0.954 430 G HN -0.035 nan 8.290 nan 0.000 0.500 431 I N 1.575 122.216 120.570 0.118 0.000 2.466 431 I HA 0.420 4.591 4.170 0.003 0.000 0.289 431 I C -0.566 175.426 176.117 -0.208 0.000 1.026 431 I CA -0.699 60.559 61.300 -0.070 0.000 1.078 431 I CB 2.158 40.102 38.000 -0.093 0.000 1.249 431 I HN 0.221 nan 8.210 nan 0.000 0.429 432 I N 5.676 126.077 120.570 -0.282 0.000 2.404 432 I HA 0.428 4.600 4.170 0.003 0.000 0.293 432 I C -0.802 175.039 176.117 -0.459 0.000 0.992 432 I CA -0.485 60.680 61.300 -0.225 0.000 1.149 432 I CB 1.254 39.235 38.000 -0.032 0.000 1.315 432 I HN 0.273 nan 8.210 nan 0.000 0.446 433 F N 2.992 122.889 119.950 -0.088 0.000 2.483 433 F HA 0.889 5.418 4.527 0.003 0.000 0.329 433 F C 0.781 176.378 175.800 -0.338 0.000 1.064 433 F CA -0.722 57.182 58.000 -0.160 0.000 0.986 433 F CB 2.027 40.910 39.000 -0.194 0.000 1.218 433 F HN 0.529 nan 8.300 nan 0.000 0.484 434 G N -0.589 108.184 108.800 -0.044 0.000 2.325 434 G HA2 0.543 4.504 3.960 0.003 0.000 0.297 434 G HA3 0.543 4.504 3.960 0.003 0.000 0.297 434 G C -1.282 173.437 174.900 -0.302 0.000 1.448 434 G CA -0.044 44.704 45.100 -0.587 0.000 0.838 434 G HN 1.080 nan 8.290 nan 0.000 0.579 435 G N -1.087 107.510 108.800 -0.340 0.000 2.570 435 G HA2 0.596 4.558 3.960 0.003 0.000 0.310 435 G HA3 0.596 4.558 3.960 0.003 0.000 0.310 435 G C -1.354 173.449 174.900 -0.162 0.000 1.266 435 G CA -0.944 44.025 45.100 -0.217 0.000 0.825 435 G HN 0.594 nan 8.290 nan 0.000 0.483 436 R N 1.021 121.372 120.500 -0.248 0.000 2.205 436 R HA 0.457 4.799 4.340 0.003 0.000 0.342 436 R C -0.593 175.662 176.300 -0.075 0.000 1.058 436 R CA -0.416 55.519 56.100 -0.275 0.000 0.904 436 R CB 0.688 30.677 30.300 -0.518 0.000 1.089 436 R HN 0.093 nan 8.270 nan 0.000 0.471 437 R N 3.919 124.448 120.500 0.049 0.000 2.435 437 R HA 0.206 4.548 4.340 0.003 0.000 0.308 437 R C -2.041 174.298 176.300 0.065 0.000 0.975 437 R CA -2.230 53.892 56.100 0.037 0.000 0.867 437 R CB 1.683 32.011 30.300 0.046 0.000 1.171 437 R HN 0.402 nan 8.270 nan 0.000 0.470 438 P HA 0.035 nan 4.420 nan 0.000 0.231 438 P C -0.155 177.140 177.300 -0.007 0.000 1.168 438 P CA 0.555 63.687 63.100 0.054 0.000 0.779 438 P CB 0.694 32.407 31.700 0.022 0.000 0.844 439 A N -1.325 121.460 122.820 -0.059 0.000 2.435 439 A HA 0.662 4.984 4.320 0.003 0.000 0.304 439 A C 0.954 178.230 177.584 -0.514 0.000 1.064 439 A CA -0.019 51.903 52.037 -0.193 0.000 0.727 439 A CB 1.171 20.108 19.000 -0.105 0.000 1.284 439 A HN 0.167 nan 8.150 nan 0.000 0.415 440 G N -0.337 107.972 108.800 -0.819 0.000 2.363 440 G HA2 -0.174 3.788 3.960 0.003 0.000 0.238 440 G HA3 -0.174 3.788 3.960 0.003 0.000 0.238 440 G C 0.291 174.787 174.900 -0.673 0.000 1.062 440 G CA 0.377 44.472 45.100 -1.675 0.000 0.629 440 G HN 1.650 nan 8.290 nan 0.000 0.514 441 V N 4.409 124.151 119.914 -0.287 0.000 2.370 441 V HA 0.541 4.663 4.120 0.003 0.000 0.279 441 V C -1.253 174.869 176.094 0.047 0.000 1.029 441 V CA -1.209 61.158 62.300 0.112 0.000 0.870 441 V CB 1.685 33.621 31.823 0.189 0.000 0.984 441 V HN 0.319 nan 8.190 nan 0.000 0.451 442 P HA 0.170 nan 4.420 nan 0.000 0.277 442 P C 0.855 177.987 177.300 -0.281 0.000 1.271 442 P CA -0.509 62.489 63.100 -0.170 0.000 0.795 442 P CB 1.246 32.882 31.700 -0.106 0.000 1.101 443 L N 0.871 121.637 121.223 -0.761 0.000 2.042 443 L HA -0.037 4.305 4.340 0.003 0.000 0.210 443 L C 0.642 177.291 176.870 -0.368 0.000 1.076 443 L CA 2.025 56.445 54.840 -0.700 0.000 0.749 443 L CB -0.217 41.149 42.059 -1.155 0.000 0.893 443 L HN 0.244 nan 8.230 nan 0.000 0.432 444 V N -0.738 119.073 119.914 -0.171 0.000 2.924 444 V HA 0.427 4.548 4.120 0.003 0.000 0.300 444 V C -1.644 174.631 176.094 0.302 0.000 1.227 444 V CA -0.605 61.728 62.300 0.054 0.000 0.954 444 V CB 1.847 33.687 31.823 0.029 0.000 1.055 444 V HN 0.354 nan 8.190 nan 0.000 0.429 445 Y N 2.541 123.010 120.300 0.281 0.000 2.615 445 Y HA 0.838 5.389 4.550 0.003 0.000 0.341 445 Y C -0.829 175.396 175.900 0.541 0.000 1.089 445 Y CA -1.011 57.304 58.100 0.359 0.000 1.049 445 Y CB 1.720 40.305 38.460 0.209 0.000 1.296 445 Y HN 0.699 nan 8.280 nan 0.000 0.470 446 E N 1.935 122.562 120.200 0.713 0.000 2.187 446 E HA 0.695 5.047 4.350 0.003 0.000 0.268 446 E C -0.913 175.929 176.600 0.403 0.000 0.896 446 E CA -1.110 55.563 56.400 0.455 0.000 0.766 446 E CB 1.790 31.800 29.700 0.516 0.000 1.142 446 E HN 1.045 nan 8.360 nan 0.000 0.408 447 A N 4.086 127.017 122.820 0.186 0.000 2.406 447 A HA 0.139 4.461 4.320 0.003 0.000 0.243 447 A C 0.847 178.673 177.584 0.403 0.000 1.082 447 A CA -0.085 52.115 52.037 0.271 0.000 0.786 447 A CB 0.269 19.276 19.000 0.012 0.000 1.029 447 A HN 0.841 nan 8.150 nan 0.000 0.495 448 L N 0.820 122.404 121.223 0.602 0.000 2.418 448 L HA 0.113 4.455 4.340 0.003 0.000 0.218 448 L C 0.875 177.907 176.870 0.270 0.000 1.125 448 L CA 1.018 56.049 54.840 0.318 0.000 0.835 448 L CB -0.514 41.572 42.059 0.045 0.000 0.953 448 L HN 0.898 nan 8.230 nan 0.000 0.454 449 S N -3.856 112.023 115.700 0.298 0.000 2.643 449 S HA 0.017 4.489 4.470 0.003 0.000 0.266 449 S C -0.173 174.623 174.600 0.328 0.000 1.130 449 S CA -0.924 57.441 58.200 0.275 0.000 0.817 449 S CB 0.131 63.474 63.200 0.237 0.000 1.107 449 S HN 0.194 nan 8.310 nan 0.000 0.471 450 W N 1.183 122.570 121.300 0.145 0.000 2.355 450 W HA -0.150 4.511 4.660 0.002 0.000 0.309 450 W C 1.741 178.384 176.519 0.208 0.000 1.206 450 W CA 2.252 59.698 57.345 0.168 0.000 1.284 450 W CB -0.368 29.167 29.460 0.125 0.000 1.145 450 W HN 0.920 nan 8.180 nan 0.000 0.502 451 Q N -1.194 118.797 119.800 0.318 0.000 2.061 451 Q HA -0.307 4.034 4.340 0.003 0.000 0.204 451 Q C 2.397 178.526 176.000 0.214 0.000 0.984 451 Q CA 2.121 58.060 55.803 0.226 0.000 0.846 451 Q CB -0.863 28.013 28.738 0.230 0.000 0.902 451 Q HN 0.465 nan 8.270 nan 0.000 0.421 452 H N -0.781 118.365 119.070 0.127 0.000 2.353 452 H HA -0.103 4.455 4.556 0.003 0.000 0.300 452 H C 1.931 177.364 175.328 0.176 0.000 1.090 452 H CA 1.130 57.267 56.048 0.147 0.000 1.327 452 H CB 0.059 29.889 29.762 0.114 0.000 1.383 452 H HN 0.350 nan 8.280 nan 0.000 0.508 453 G N 0.192 108.973 108.800 -0.030 0.000 2.422 453 G HA2 -0.196 3.766 3.960 0.003 0.000 0.218 453 G HA3 -0.196 3.766 3.960 0.003 0.000 0.218 453 G C 1.837 176.614 174.900 -0.205 0.000 1.146 453 G CA 0.871 45.883 45.100 -0.146 0.000 0.769 453 G HN 0.333 nan 8.290 nan 0.000 0.547 454 V N 0.491 120.278 119.914 -0.212 0.000 2.358 454 V HA -0.121 4.001 4.120 0.003 0.000 0.246 454 V C 2.298 178.364 176.094 -0.046 0.000 1.047 454 V CA 1.736 63.963 62.300 -0.122 0.000 1.035 454 V CB -0.638 31.178 31.823 -0.012 0.000 0.658 454 V HN 0.414 nan 8.190 nan 0.000 0.452 455 F N 1.019 120.926 119.950 -0.072 0.000 2.095 455 F HA -0.216 4.313 4.527 0.002 0.000 0.298 455 F C 2.232 177.956 175.800 -0.126 0.000 1.104 455 F CA 2.043 60.029 58.000 -0.023 0.000 1.232 455 F CB -0.497 38.544 39.000 0.068 0.000 0.987 455 F HN -0.023 nan 8.300 nan 0.000 0.475 456 V N 0.885 120.612 119.914 -0.312 0.000 2.332 456 V HA -0.296 3.826 4.120 0.003 0.000 0.248 456 V C 2.790 178.440 176.094 -0.741 0.000 1.055 456 V CA 2.003 64.039 62.300 -0.440 0.000 1.038 456 V CB -1.795 29.904 31.823 -0.208 0.000 0.651 456 V HN 0.601 nan 8.190 nan 0.000 0.450 457 G N -0.391 107.650 108.800 -1.264 0.000 2.446 457 G HA2 -0.227 3.734 3.960 0.003 0.000 0.217 457 G HA3 -0.227 3.734 3.960 0.003 0.000 0.217 457 G C 1.741 176.028 174.900 -1.022 0.000 1.168 457 G CA 1.022 44.713 45.100 -2.347 0.000 0.771 457 G HN 0.636 nan 8.290 nan 0.000 0.551 458 A N 0.714 123.302 122.820 -0.386 0.000 2.019 458 A HA 0.374 4.696 4.320 0.003 0.000 0.219 458 A C 2.534 180.099 177.584 -0.031 0.000 1.164 458 A CA 1.987 54.111 52.037 0.145 0.000 0.644 458 A CB -0.373 18.766 19.000 0.232 0.000 0.805 458 A HN 0.815 nan 8.150 nan 0.000 0.449 459 A N -1.170 121.421 122.820 -0.381 0.000 2.275 459 A HA 0.447 4.768 4.320 0.003 0.000 0.212 459 A C 0.959 178.410 177.584 -0.221 0.000 1.201 459 A CA -0.310 51.526 52.037 -0.336 0.000 0.843 459 A CB -0.448 18.132 19.000 -0.701 0.000 0.873 459 A HN 0.511 nan 8.150 nan 0.000 0.492 460 M N 0.850 120.316 119.600 -0.223 0.000 2.248 460 M HA 0.103 4.585 4.480 0.003 0.000 0.343 460 M C 0.107 176.287 176.300 -0.200 0.000 1.243 460 M CA 1.050 56.263 55.300 -0.145 0.000 1.025 460 M CB 0.210 32.731 32.600 -0.132 0.000 1.759 460 M HN 0.281 nan 8.290 nan 0.000 0.452 461 R N 1.150 121.529 120.500 -0.201 0.000 2.725 461 R HA 0.707 5.049 4.340 0.003 0.000 0.277 461 R C -1.261 174.925 176.300 -0.190 0.000 0.987 461 R CA -0.755 55.154 56.100 -0.318 0.000 0.901 461 R CB 2.424 32.445 30.300 -0.465 0.000 1.207 461 R HN 0.666 nan 8.270 nan 0.000 0.463 462 S N 0.554 116.132 115.700 -0.203 0.000 2.535 462 S HA 0.112 4.584 4.470 0.003 0.000 0.272 462 S C -1.357 173.145 174.600 -0.164 0.000 1.149 462 S CA -0.786 57.319 58.200 -0.160 0.000 0.888 462 S CB 1.586 64.703 63.200 -0.137 0.000 1.110 462 S HN 0.619 nan 8.310 nan 0.000 0.463 463 E N 2.513 122.620 120.200 -0.155 0.000 2.452 463 E HA 0.391 4.742 4.350 0.003 0.000 0.261 463 E C 0.421 176.947 176.600 -0.124 0.000 0.987 463 E CA 0.008 56.328 56.400 -0.133 0.000 0.926 463 E CB 0.613 30.236 29.700 -0.128 0.000 0.934 463 E HN 0.750 nan 8.360 nan 0.000 0.452 464 A N 3.874 126.637 122.820 -0.095 0.000 2.561 464 A HA 0.133 4.455 4.320 0.003 0.000 0.234 464 A C 0.455 178.013 177.584 -0.044 0.000 1.055 464 A CA 0.639 52.643 52.037 -0.055 0.000 0.756 464 A CB 0.108 19.100 19.000 -0.014 0.000 0.986 464 A HN 0.736 nan 8.150 nan 0.000 0.505 465 T N -1.812 112.733 114.554 -0.016 0.000 2.762 465 T HA 0.671 5.023 4.350 0.003 0.000 0.272 465 T C 0.622 175.319 174.700 -0.004 0.000 0.982 465 T CA -0.026 62.059 62.100 -0.025 0.000 1.013 465 T CB 1.415 70.265 68.868 -0.030 0.000 1.309 465 T HN 1.361 nan 8.240 nan 0.000 0.572 466 A N -0.540 122.266 122.820 -0.024 0.000 2.337 466 A HA 0.647 4.968 4.320 0.003 0.000 0.227 466 A C 2.007 179.580 177.584 -0.018 0.000 1.259 466 A CA 0.447 52.465 52.037 -0.033 0.000 0.870 466 A CB -1.199 17.753 19.000 -0.079 0.000 0.927 466 A HN 1.104 nan 8.150 nan 0.000 0.497 467 A N -0.984 121.845 122.820 0.014 0.000 2.167 467 A HA 0.560 4.881 4.320 0.003 0.000 0.214 467 A C 1.329 178.921 177.584 0.013 0.000 1.151 467 A CA 1.379 53.444 52.037 0.046 0.000 0.735 467 A CB -0.249 18.823 19.000 0.121 0.000 0.802 467 A HN 1.063 nan 8.150 nan 0.000 0.467 468 A N -0.678 122.130 122.820 -0.021 0.000 4.015 468 A HA 0.567 4.888 4.320 0.003 0.000 0.233 468 A C 0.622 178.108 177.584 -0.164 0.000 0.909 468 A CA 0.357 52.340 52.037 -0.090 0.000 0.683 468 A CB -0.069 18.891 19.000 -0.068 0.000 1.540 468 A HN 0.123 nan 8.150 nan 0.000 0.809 469 E N 0.713 120.718 120.200 -0.326 0.000 2.479 469 E HA 0.049 4.401 4.350 0.003 0.000 0.193 469 E C -0.657 175.758 176.600 -0.308 0.000 1.049 469 E CA 0.065 56.287 56.400 -0.295 0.000 0.870 469 E CB -0.474 29.068 29.700 -0.264 0.000 0.944 469 E HN 0.678 nan 8.360 nan 0.000 0.492 470 H N 1.475 120.531 119.070 -0.022 0.000 2.722 470 H HA 0.247 4.805 4.556 0.002 0.000 0.328 470 H C 0.071 175.383 175.328 -0.026 0.000 1.067 470 H CA -0.116 55.918 56.048 -0.024 0.000 1.447 470 H CB 0.830 30.573 29.762 -0.033 0.000 1.469 470 H HN -0.146 nan 8.280 nan 0.000 0.544 471 K N 1.926 122.378 120.400 0.087 0.000 2.185 471 K HA 0.548 4.870 4.320 0.003 0.000 0.240 471 K C 0.780 177.397 176.600 0.027 0.000 0.983 471 K CA -0.174 56.135 56.287 0.036 0.000 0.873 471 K CB 1.900 34.413 32.500 0.021 0.000 1.118 471 K HN 0.925 nan 8.250 nan 0.000 0.441 472 G N 1.411 110.216 108.800 0.008 0.000 2.698 472 G HA2 -0.228 3.734 3.960 0.003 0.000 0.233 472 G HA3 -0.228 3.734 3.960 0.003 0.000 0.233 472 G C -0.494 174.398 174.900 -0.013 0.000 1.352 472 G CA -0.363 44.736 45.100 -0.002 0.000 0.879 472 G HN 0.403 nan 8.290 nan 0.000 0.567 473 K N -0.207 120.180 120.400 -0.022 0.000 2.726 473 K HA 0.416 4.738 4.320 0.003 0.000 0.209 473 K C 0.672 177.244 176.600 -0.047 0.000 1.082 473 K CA -0.184 56.081 56.287 -0.036 0.000 1.081 473 K CB 0.585 33.065 32.500 -0.034 0.000 0.830 473 K HN 0.730 nan 8.250 nan 0.000 0.470 474 V N 2.154 122.040 119.914 -0.046 0.000 2.655 474 V HA 0.059 4.180 4.120 0.003 0.000 0.300 474 V C 0.136 176.173 176.094 -0.095 0.000 1.044 474 V CA -0.304 61.959 62.300 -0.063 0.000 1.095 474 V CB 0.236 32.026 31.823 -0.055 0.000 0.952 474 V HN 0.152 nan 8.190 nan 0.000 0.485 475 I N 8.270 128.774 120.570 -0.110 0.000 2.379 475 I HA 0.264 4.435 4.170 0.003 0.000 0.290 475 I C 0.390 176.385 176.117 -0.204 0.000 1.063 475 I CA 0.583 61.790 61.300 -0.155 0.000 1.351 475 I CB 0.591 38.498 38.000 -0.155 0.000 1.410 475 I HN 0.632 nan 8.210 nan 0.000 0.505 476 M N 5.405 124.865 119.600 -0.233 0.000 2.508 476 M HA 0.384 4.865 4.480 0.003 0.000 0.327 476 M C 0.006 176.096 176.300 -0.351 0.000 1.160 476 M CA -0.785 54.363 55.300 -0.253 0.000 0.980 476 M CB 1.873 34.328 32.600 -0.241 0.000 1.693 476 M HN 0.360 nan 8.290 nan 0.000 0.452 477 H N 1.571 120.436 119.070 -0.341 0.000 2.848 477 H HA 0.061 4.619 4.556 0.003 0.000 0.341 477 H C -0.825 174.328 175.328 -0.292 0.000 1.060 477 H CA 0.920 56.691 56.048 -0.461 0.000 1.444 477 H CB 0.678 29.848 29.762 -0.986 0.000 1.446 477 H HN 0.480 nan 8.280 nan 0.000 0.583 478 D N 4.288 124.600 120.400 -0.146 0.000 2.846 478 D HA 0.142 4.783 4.640 0.003 0.000 0.279 478 D C -2.697 173.569 176.300 -0.055 0.000 1.222 478 D CA -1.576 52.367 54.000 -0.095 0.000 0.769 478 D CB 0.772 41.520 40.800 -0.086 0.000 1.299 478 D HN 0.277 nan 8.370 nan 0.000 0.537 479 P HA 0.019 nan 4.420 nan 0.000 0.264 479 P C 0.262 177.703 177.300 0.236 0.000 1.193 479 P CA -0.047 63.100 63.100 0.078 0.000 0.763 479 P CB 0.151 31.864 31.700 0.021 0.000 0.810 480 F N 1.477 121.356 119.950 -0.118 0.000 3.048 480 F HA -0.293 4.235 4.527 0.002 0.000 0.287 480 F C 1.472 177.340 175.800 0.113 0.000 0.796 480 F CA 1.147 59.144 58.000 -0.006 0.000 1.111 480 F CB -2.689 36.424 39.000 0.187 0.000 1.320 480 F HN 0.605 nan 8.300 nan 0.000 0.430 481 A N -1.718 121.208 122.820 0.176 0.000 2.816 481 A HA -0.303 4.019 4.320 0.003 0.000 0.270 481 A C 1.406 179.161 177.584 0.285 0.000 1.413 481 A CA 1.682 53.858 52.037 0.232 0.000 0.866 481 A CB -1.458 17.690 19.000 0.246 0.000 1.032 481 A HN 0.419 nan 8.150 nan 0.000 0.642 482 M N -1.539 118.036 119.600 -0.042 0.000 2.333 482 M HA 0.142 4.624 4.480 0.003 0.000 0.257 482 M C 1.634 177.338 176.300 -0.993 0.000 1.078 482 M CA 0.595 55.587 55.300 -0.512 0.000 1.005 482 M CB -0.432 31.535 32.600 -1.055 0.000 1.444 482 M HN 0.646 nan 8.290 nan 0.000 0.496 483 R N 1.764 121.941 120.500 -0.538 0.000 2.119 483 R HA -0.165 4.177 4.340 0.003 0.000 0.246 483 R C -1.107 174.929 176.300 -0.441 0.000 1.146 483 R CA 1.809 57.689 56.100 -0.367 0.000 0.962 483 R CB -0.875 29.318 30.300 -0.179 0.000 0.863 483 R HN 0.180 nan 8.270 nan 0.000 0.442 484 P HA 0.038 nan 4.420 nan 0.000 0.249 484 P C -0.199 176.581 177.300 -0.867 0.000 1.229 484 P CA 0.840 63.416 63.100 -0.874 0.000 0.788 484 P CB 0.247 31.104 31.700 -1.404 0.000 1.072 485 F N -3.652 116.111 119.950 -0.311 0.000 2.856 485 F HA 0.305 4.834 4.527 0.003 0.000 0.338 485 F C 0.583 176.227 175.800 -0.261 0.000 1.100 485 F CA -0.958 56.875 58.000 -0.278 0.000 1.150 485 F CB -0.552 38.274 39.000 -0.291 0.000 1.101 485 F HN -0.307 nan 8.300 nan 0.000 0.548 486 F N 0.962 120.879 119.950 -0.055 0.000 2.578 486 F HA 0.365 4.893 4.527 0.003 0.000 0.376 486 F C 1.672 177.439 175.800 -0.055 0.000 1.085 486 F CA -0.091 57.824 58.000 -0.141 0.000 1.260 486 F CB 0.453 39.275 39.000 -0.297 0.000 1.095 486 F HN 0.078 nan 8.300 nan 0.000 0.573 487 G N 2.588 111.543 108.800 0.259 0.000 3.042 487 G HA2 0.182 4.143 3.960 0.003 0.000 0.212 487 G HA3 0.182 4.143 3.960 0.003 0.000 0.212 487 G C -0.548 174.564 174.900 0.354 0.000 1.166 487 G CA 0.408 45.663 45.100 0.259 0.000 0.767 487 G HN 0.669 nan 8.290 nan 0.000 0.546 488 Y N -2.849 117.522 120.300 0.118 0.000 2.871 488 Y HA 0.463 5.014 4.550 0.002 0.000 0.331 488 Y C -0.759 175.159 175.900 0.030 0.000 1.378 488 Y CA -2.305 55.833 58.100 0.063 0.000 1.079 488 Y CB 0.146 38.625 38.460 0.033 0.000 1.441 488 Y HN -0.160 nan 8.280 nan 0.000 0.446 489 N N 1.638 120.351 118.700 0.021 0.000 2.411 489 N HA -0.100 4.642 4.740 0.003 0.000 0.265 489 N C 0.475 175.802 175.510 -0.305 0.000 1.266 489 N CA 0.317 53.302 53.050 -0.109 0.000 0.889 489 N CB 0.196 38.681 38.487 -0.004 0.000 1.069 489 N HN 0.784 nan 8.380 nan 0.000 0.476 490 F N 4.659 124.245 119.950 -0.606 0.000 2.216 490 F HA 0.036 4.565 4.527 0.002 0.000 0.300 490 F C 1.980 177.552 175.800 -0.380 0.000 1.085 490 F CA 1.731 59.214 58.000 -0.862 0.000 1.326 490 F CB -0.589 37.760 39.000 -1.085 0.000 1.027 490 F HN 0.569 nan 8.300 nan 0.000 0.497 491 G N 0.892 109.443 108.800 -0.415 0.000 2.446 491 G HA2 -0.276 3.685 3.960 0.003 0.000 0.217 491 G HA3 -0.276 3.685 3.960 0.003 0.000 0.217 491 G C 1.786 176.569 174.900 -0.196 0.000 1.168 491 G CA 0.832 45.717 45.100 -0.359 0.000 0.771 491 G HN 0.212 nan 8.290 nan 0.000 0.551 492 K N -0.129 120.232 120.400 -0.065 0.000 2.097 492 K HA -0.076 4.245 4.320 0.003 0.000 0.206 492 K C 2.042 178.780 176.600 0.231 0.000 1.049 492 K CA 0.908 57.259 56.287 0.107 0.000 0.933 492 K CB -0.725 31.911 32.500 0.227 0.000 0.717 492 K HN 0.533 nan 8.250 nan 0.000 0.442 493 Y N 1.756 122.030 120.300 -0.044 0.000 2.145 493 Y HA -0.171 4.381 4.550 0.003 0.000 0.286 493 Y C 2.023 177.966 175.900 0.073 0.000 1.145 493 Y CA 1.375 59.502 58.100 0.046 0.000 1.148 493 Y CB -0.317 37.972 38.460 -0.284 0.000 0.981 493 Y HN -0.099 nan 8.280 nan 0.000 0.507 494 L N -0.159 121.026 121.223 -0.064 0.000 2.046 494 L HA -0.244 4.097 4.340 0.003 0.000 0.208 494 L C 2.832 179.739 176.870 0.061 0.000 1.077 494 L CA 1.230 56.002 54.840 -0.112 0.000 0.747 494 L CB -1.068 40.806 42.059 -0.309 0.000 0.896 494 L HN 0.371 nan 8.230 nan 0.000 0.432 495 A N -0.606 122.253 122.820 0.065 0.000 1.940 495 A HA -0.313 4.009 4.320 0.003 0.000 0.219 495 A C 2.116 179.816 177.584 0.194 0.000 1.176 495 A CA 2.101 54.214 52.037 0.126 0.000 0.631 495 A CB -0.830 18.229 19.000 0.098 0.000 0.814 495 A HN 0.530 nan 8.150 nan 0.000 0.446 496 H N -2.283 116.840 119.070 0.087 0.000 2.357 496 H HA -0.163 4.395 4.556 0.003 0.000 0.301 496 H C 1.746 177.114 175.328 0.067 0.000 1.082 496 H CA 1.931 58.010 56.048 0.051 0.000 1.342 496 H CB -0.398 29.380 29.762 0.027 0.000 1.389 496 H HN 0.622 nan 8.280 nan 0.000 0.511 497 W N 0.523 121.755 121.300 -0.113 0.000 2.358 497 W HA -0.119 4.542 4.660 0.002 0.000 0.303 497 W C 2.415 179.097 176.519 0.272 0.000 1.208 497 W CA 1.401 58.745 57.345 -0.001 0.000 1.274 497 W CB -0.437 28.967 29.460 -0.094 0.000 1.138 497 W HN 0.198 nan 8.180 nan 0.000 0.515 498 L N 0.045 121.519 121.223 0.418 0.000 2.083 498 L HA -0.246 4.095 4.340 0.003 0.000 0.209 498 L C 2.688 179.703 176.870 0.241 0.000 1.083 498 L CA 1.691 56.770 54.840 0.400 0.000 0.752 498 L CB -1.211 41.014 42.059 0.276 0.000 0.899 498 L HN 0.006 nan 8.230 nan 0.000 0.433 499 S N -0.796 114.996 115.700 0.153 0.000 2.442 499 S HA -0.183 4.289 4.470 0.003 0.000 0.236 499 S C 1.993 176.532 174.600 -0.101 0.000 1.007 499 S CA 0.780 59.038 58.200 0.096 0.000 0.965 499 S CB -0.242 63.030 63.200 0.120 0.000 0.773 499 S HN 0.257 nan 8.310 nan 0.000 0.504 500 M N 1.859 121.375 119.600 -0.141 0.000 2.279 500 M HA 0.080 4.561 4.480 0.003 0.000 0.264 500 M C 2.560 178.442 176.300 -0.697 0.000 1.062 500 M CA 1.279 56.368 55.300 -0.352 0.000 1.099 500 M CB -1.995 30.511 32.600 -0.156 0.000 1.394 500 M HN 0.569 nan 8.290 nan 0.000 0.426 501 A N -0.349 122.020 122.820 -0.753 0.000 2.076 501 A HA -0.175 4.147 4.320 0.003 0.000 0.220 501 A C 1.510 178.637 177.584 -0.762 0.000 1.160 501 A CA 1.367 52.869 52.037 -0.891 0.000 0.653 501 A CB -0.923 17.688 19.000 -0.647 0.000 0.801 501 A HN 0.594 nan 8.150 nan 0.000 0.455 502 H N -0.777 118.128 119.070 -0.275 0.000 2.520 502 H HA 0.186 4.743 4.556 0.003 0.000 0.284 502 H C 0.128 175.302 175.328 -0.256 0.000 1.037 502 H CA -0.298 55.622 56.048 -0.214 0.000 1.168 502 H CB -0.053 29.634 29.762 -0.124 0.000 1.497 502 H HN 0.249 nan 8.280 nan 0.000 0.547 503 R N 2.135 122.419 120.500 -0.359 0.000 2.623 503 R HA 0.095 4.437 4.340 0.003 0.000 0.271 503 R C -2.320 173.813 176.300 -0.278 0.000 1.043 503 R CA -1.672 54.208 56.100 -0.368 0.000 1.083 503 R CB -0.325 29.541 30.300 -0.722 0.000 0.974 503 R HN 0.127 nan 8.270 nan 0.000 0.436 504 P HA -0.028 nan 4.420 nan 0.000 0.264 504 P C 0.072 177.298 177.300 -0.124 0.000 1.193 504 P CA 0.648 63.681 63.100 -0.112 0.000 0.763 504 P CB 0.551 32.212 31.700 -0.066 0.000 0.810 505 A N 2.517 125.275 122.820 -0.103 0.000 3.132 505 A HA -0.187 4.135 4.320 0.003 0.000 0.266 505 A C 0.959 178.474 177.584 -0.115 0.000 1.216 505 A CA 0.854 52.842 52.037 -0.082 0.000 0.985 505 A CB -2.404 16.571 19.000 -0.042 0.000 1.102 505 A HN 0.819 nan 8.150 nan 0.000 0.833 506 A N -0.026 122.654 122.820 -0.234 0.000 2.580 506 A HA 0.360 4.682 4.320 0.003 0.000 0.244 506 A C 0.587 178.071 177.584 -0.168 0.000 1.045 506 A CA 1.177 52.998 52.037 -0.358 0.000 0.761 506 A CB -0.063 18.474 19.000 -0.773 0.000 0.962 506 A HN 0.546 nan 8.150 nan 0.000 0.512 507 K N 3.531 123.932 120.400 0.002 0.000 2.296 507 K HA 0.340 4.662 4.320 0.003 0.000 0.257 507 K C -0.960 175.694 176.600 0.091 0.000 1.088 507 K CA -0.032 56.277 56.287 0.037 0.000 0.980 507 K CB 0.693 33.234 32.500 0.069 0.000 1.430 507 K HN 0.640 nan 8.250 nan 0.000 0.441 508 L N 4.524 125.732 121.223 -0.026 0.000 2.360 508 L HA 0.193 4.534 4.340 0.003 0.000 0.276 508 L C -1.952 175.011 176.870 0.155 0.000 1.121 508 L CA -1.993 52.817 54.840 -0.051 0.000 0.845 508 L CB 0.005 41.881 42.059 -0.304 0.000 1.143 508 L HN 0.216 nan 8.230 nan 0.000 0.452 509 P HA 0.027 nan 4.420 nan 0.000 0.269 509 P C -0.553 176.913 177.300 0.276 0.000 1.209 509 P CA -0.311 62.949 63.100 0.267 0.000 0.776 509 P CB 0.526 32.413 31.700 0.312 0.000 0.876 510 K N 2.359 122.831 120.400 0.119 0.000 2.355 510 K HA 0.221 4.542 4.320 0.003 0.000 0.270 510 K C -0.443 176.056 176.600 -0.169 0.000 1.003 510 K CA 0.005 56.253 56.287 -0.065 0.000 0.957 510 K CB 0.042 32.426 32.500 -0.192 0.000 0.939 510 K HN 0.364 nan 8.250 nan 0.000 0.482 511 I N 4.723 125.114 120.570 -0.297 0.000 2.404 511 I HA 0.313 4.484 4.170 0.003 0.000 0.293 511 I C -0.812 175.027 176.117 -0.462 0.000 0.992 511 I CA -0.739 60.406 61.300 -0.259 0.000 1.149 511 I CB 0.949 38.898 38.000 -0.085 0.000 1.315 511 I HN 0.479 nan 8.210 nan 0.000 0.446 512 F N 3.773 123.712 119.950 -0.018 0.000 2.598 512 F HA 0.516 5.045 4.527 0.002 0.000 0.327 512 F C 0.096 175.834 175.800 -0.104 0.000 1.057 512 F CA -0.716 57.275 58.000 -0.015 0.000 0.957 512 F CB 1.494 40.519 39.000 0.041 0.000 1.278 512 F HN 0.375 nan 8.300 nan 0.000 0.484 513 H N 1.274 120.218 119.070 -0.209 0.000 2.589 513 H HA 0.682 5.240 4.556 0.003 0.000 0.351 513 H C -1.523 173.589 175.328 -0.361 0.000 1.074 513 H CA -0.606 55.216 56.048 -0.377 0.000 1.203 513 H CB 1.943 31.204 29.762 -0.835 0.000 1.558 513 H HN 0.577 nan 8.280 nan 0.000 0.522 514 V N 2.385 121.947 119.914 -0.586 0.000 3.046 514 V HA 0.554 4.676 4.120 0.003 0.000 0.316 514 V C -0.530 175.151 176.094 -0.688 0.000 1.104 514 V CA -1.090 60.830 62.300 -0.634 0.000 1.006 514 V CB 2.154 33.318 31.823 -1.097 0.000 1.058 514 V HN 0.889 nan 8.190 nan 0.000 0.440 515 N N 0.871 119.224 118.700 -0.579 0.000 2.594 515 N HA 0.338 5.080 4.740 0.003 0.000 0.280 515 N C -0.491 174.844 175.510 -0.292 0.000 1.156 515 N CA -0.567 52.258 53.050 -0.376 0.000 0.831 515 N CB 1.344 39.772 38.487 -0.099 0.000 1.379 515 N HN 0.923 nan 8.380 nan 0.000 0.536 516 W N 2.359 123.346 121.300 -0.522 0.000 3.047 516 W HA 0.160 4.821 4.660 0.002 0.000 0.250 516 W C 0.124 176.142 176.519 -0.835 0.000 1.314 516 W CA -0.390 56.459 57.345 -0.828 0.000 1.540 516 W CB 0.233 28.854 29.460 -1.398 0.000 1.127 516 W HN 0.483 nan 8.180 nan 0.000 0.679 517 F N -0.178 119.796 119.950 0.040 0.000 2.735 517 F HA 0.296 4.825 4.527 0.003 0.000 0.308 517 F C 1.180 177.122 175.800 0.238 0.000 1.112 517 F CA -0.826 57.256 58.000 0.137 0.000 1.235 517 F CB -0.327 38.730 39.000 0.095 0.000 1.027 517 F HN -0.391 nan 8.300 nan 0.000 0.528 518 R N 2.035 122.679 120.500 0.239 0.000 2.590 518 R HA 0.273 4.614 4.340 0.003 0.000 0.274 518 R C -0.362 176.063 176.300 0.208 0.000 1.061 518 R CA 0.269 56.459 56.100 0.150 0.000 1.081 518 R CB 0.604 30.916 30.300 0.020 0.000 0.984 518 R HN 0.132 nan 8.270 nan 0.000 0.448 519 K N 1.829 122.294 120.400 0.108 0.000 2.328 519 K HA 0.177 4.498 4.320 0.003 0.000 0.246 519 K C -0.825 175.784 176.600 0.015 0.000 0.955 519 K CA -1.003 55.318 56.287 0.056 0.000 0.817 519 K CB 1.463 33.946 32.500 -0.029 0.000 1.208 519 K HN 0.657 nan 8.250 nan 0.000 0.432 520 D N 0.419 120.824 120.400 0.008 0.000 2.447 520 D HA -0.018 4.624 4.640 0.003 0.000 0.265 520 D C 0.742 177.032 176.300 -0.016 0.000 1.250 520 D CA -0.333 53.667 54.000 -0.001 0.000 1.046 520 D CB 0.496 41.302 40.800 0.010 0.000 1.095 520 D HN 0.531 nan 8.370 nan 0.000 0.555 521 K N -0.815 119.577 120.400 -0.013 0.000 2.360 521 K HA -0.096 4.225 4.320 0.003 0.000 0.201 521 K C 0.551 177.139 176.600 -0.020 0.000 1.046 521 K CA 0.879 57.157 56.287 -0.015 0.000 0.945 521 K CB -0.352 32.142 32.500 -0.009 0.000 0.750 521 K HN 0.176 nan 8.250 nan 0.000 0.464 522 N N 0.507 119.194 118.700 -0.023 0.000 2.336 522 N HA 0.042 4.784 4.740 0.003 0.000 0.189 522 N C 0.757 176.237 175.510 -0.050 0.000 1.113 522 N CA 0.925 53.958 53.050 -0.029 0.000 0.858 522 N CB 1.073 39.547 38.487 -0.022 0.000 0.970 522 N HN 0.570 nan 8.380 nan 0.000 0.471 523 G N 1.037 109.797 108.800 -0.065 0.000 2.157 523 G HA2 -0.291 3.671 3.960 0.003 0.000 0.248 523 G HA3 -0.291 3.671 3.960 0.003 0.000 0.248 523 G C 0.121 174.913 174.900 -0.180 0.000 0.979 523 G CA 0.023 45.055 45.100 -0.113 0.000 0.650 523 G HN 0.400 nan 8.290 nan 0.000 0.529 524 K N 0.255 120.585 120.400 -0.118 0.000 2.205 524 K HA 0.575 4.897 4.320 0.003 0.000 0.279 524 K C 0.224 176.785 176.600 -0.065 0.000 1.027 524 K CA -0.890 55.329 56.287 -0.114 0.000 0.932 524 K CB 0.207 32.691 32.500 -0.026 0.000 1.032 524 K HN 0.024 nan 8.250 nan 0.000 0.466 525 F N 4.445 124.422 119.950 0.046 0.000 2.608 525 F HA -0.079 4.450 4.527 0.003 0.000 0.380 525 F C 1.419 177.247 175.800 0.047 0.000 1.083 525 F CA -0.205 57.828 58.000 0.054 0.000 1.266 525 F CB 0.398 39.427 39.000 0.048 0.000 1.076 525 F HN 0.505 nan 8.300 nan 0.000 0.574 526 L N 3.853 125.242 121.223 0.277 0.000 2.313 526 L HA -0.063 4.279 4.340 0.003 0.000 0.214 526 L C 0.347 177.372 176.870 0.258 0.000 1.119 526 L CA 0.608 55.566 54.840 0.197 0.000 0.809 526 L CB 0.025 42.168 42.059 0.140 0.000 0.933 526 L HN 0.592 nan 8.230 nan 0.000 0.449 527 W N 1.357 122.657 121.300 0.000 0.000 2.739 527 W HA 0.270 4.931 4.660 0.002 0.000 0.331 527 W C -2.081 174.336 176.519 -0.170 0.000 1.049 527 W CA -1.705 55.578 57.345 -0.103 0.000 1.234 527 W CB 2.126 31.488 29.460 -0.162 0.000 1.404 527 W HN -0.196 nan 8.180 nan 0.000 0.477 528 P HA 0.051 nan 4.420 nan 0.000 0.225 528 P C 0.993 177.912 177.300 -0.635 0.000 1.156 528 P CA 1.577 64.346 63.100 -0.552 0.000 0.787 528 P CB 0.628 32.023 31.700 -0.509 0.000 0.802 529 G N -0.249 107.917 108.800 -1.056 0.000 2.601 529 G HA2 -0.275 3.686 3.960 0.003 0.000 0.252 529 G HA3 -0.275 3.686 3.960 0.003 0.000 0.252 529 G C 0.083 174.601 174.900 -0.636 0.000 1.294 529 G CA -0.115 44.444 45.100 -0.902 0.000 0.912 529 G HN 0.146 nan 8.290 nan 0.000 0.574 530 F N -1.835 117.796 119.950 -0.533 0.000 3.078 530 F HA -0.292 4.237 4.527 0.002 0.000 0.250 530 F C 2.681 178.284 175.800 -0.328 0.000 1.463 530 F CA 2.802 60.589 58.000 -0.356 0.000 1.788 530 F CB -1.703 37.145 39.000 -0.253 0.000 0.886 530 F HN 1.636 nan 8.300 nan 0.000 0.305 531 G N -0.333 108.456 108.800 -0.019 0.000 2.501 531 G HA2 -0.150 3.812 3.960 0.003 0.000 0.220 531 G HA3 -0.150 3.812 3.960 0.003 0.000 0.220 531 G C 1.143 175.947 174.900 -0.160 0.000 1.114 531 G CA 1.112 46.158 45.100 -0.090 0.000 0.757 531 G HN 0.550 nan 8.290 nan 0.000 0.559 532 E N 1.099 121.153 120.200 -0.244 0.000 2.347 532 E HA -0.050 4.301 4.350 0.003 0.000 0.196 532 E C 1.807 178.314 176.600 -0.155 0.000 1.008 532 E CA 0.156 56.381 56.400 -0.293 0.000 0.852 532 E CB -0.183 29.157 29.700 -0.600 0.000 0.783 532 E HN 0.333 nan 8.360 nan 0.000 0.505 533 N N 1.028 119.574 118.700 -0.256 0.000 2.520 533 N HA -0.109 4.633 4.740 0.003 0.000 0.185 533 N C 1.734 177.153 175.510 -0.151 0.000 1.068 533 N CA 0.979 53.847 53.050 -0.303 0.000 0.911 533 N CB -0.244 37.758 38.487 -0.810 0.000 0.961 533 N HN 0.180 nan 8.380 nan 0.000 0.446 534 S N 0.764 116.373 115.700 -0.152 0.000 2.419 534 S HA -0.112 4.360 4.470 0.003 0.000 0.235 534 S C 1.836 176.272 174.600 -0.273 0.000 1.019 534 S CA 0.642 58.721 58.200 -0.202 0.000 0.982 534 S CB -0.183 62.895 63.200 -0.203 0.000 0.789 534 S HN 0.288 nan 8.310 nan 0.000 0.490 535 R N 0.477 120.903 120.500 -0.123 0.000 2.092 535 R HA 0.071 4.412 4.340 0.003 0.000 0.231 535 R C 2.271 178.549 176.300 -0.037 0.000 1.119 535 R CA 1.315 57.371 56.100 -0.075 0.000 0.970 535 R CB -0.634 29.742 30.300 0.127 0.000 0.864 535 R HN 0.353 nan 8.270 nan 0.000 0.440 536 V N 1.402 121.324 119.914 0.013 0.000 2.379 536 V HA -0.172 3.950 4.120 0.003 0.000 0.245 536 V C 2.225 178.344 176.094 0.042 0.000 1.044 536 V CA 1.489 63.821 62.300 0.052 0.000 1.036 536 V CB -0.368 31.517 31.823 0.103 0.000 0.664 536 V HN 0.263 nan 8.190 nan 0.000 0.453 537 L N 0.072 121.274 121.223 -0.035 0.000 2.079 537 L HA -0.235 4.107 4.340 0.003 0.000 0.210 537 L C 2.563 179.347 176.870 -0.144 0.000 1.081 537 L CA 2.106 56.904 54.840 -0.070 0.000 0.752 537 L CB -0.703 41.328 42.059 -0.047 0.000 0.896 537 L HN 0.463 nan 8.230 nan 0.000 0.433 538 E N -0.054 119.900 120.200 -0.410 0.000 2.085 538 E HA -0.300 4.051 4.350 0.003 0.000 0.194 538 E C 2.125 178.724 176.600 -0.003 0.000 0.994 538 E CA 1.797 57.885 56.400 -0.521 0.000 0.801 538 E CB -0.265 29.008 29.700 -0.712 0.000 0.743 538 E HN 0.490 nan 8.360 nan 0.000 0.453 539 W N 0.857 122.088 121.300 -0.115 0.000 2.381 539 W HA -0.120 4.542 4.660 0.003 0.000 0.301 539 W C 2.095 178.609 176.519 -0.009 0.000 1.205 539 W CA 1.725 59.053 57.345 -0.028 0.000 1.285 539 W CB -0.198 29.237 29.460 -0.042 0.000 1.133 539 W HN 0.071 nan 8.180 nan 0.000 0.521 540 M N -0.928 118.604 119.600 -0.112 0.000 2.117 540 M HA -0.185 4.297 4.480 0.003 0.000 0.262 540 M C 2.147 178.379 176.300 -0.112 0.000 1.065 540 M CA 1.817 56.832 55.300 -0.475 0.000 1.114 540 M CB -1.011 31.143 32.600 -0.743 0.000 1.361 540 M HN 0.036 nan 8.290 nan 0.000 0.408 541 F N 0.952 120.848 119.950 -0.090 0.000 2.095 541 F HA -0.105 4.423 4.527 0.002 0.000 0.298 541 F C 2.275 178.087 175.800 0.019 0.000 1.104 541 F CA 1.906 59.939 58.000 0.055 0.000 1.232 541 F CB -0.892 38.254 39.000 0.243 0.000 0.987 541 F HN 0.088 nan 8.300 nan 0.000 0.475 542 G N 0.145 109.119 108.800 0.290 0.000 2.422 542 G HA2 -0.221 3.741 3.960 0.003 0.000 0.218 542 G HA3 -0.221 3.741 3.960 0.003 0.000 0.218 542 G C 1.846 176.703 174.900 -0.071 0.000 1.146 542 G CA 0.441 45.617 45.100 0.127 0.000 0.769 542 G HN 0.162 nan 8.290 nan 0.000 0.547 543 R N 0.187 120.537 120.500 -0.249 0.000 2.092 543 R HA 0.085 4.426 4.340 0.003 0.000 0.231 543 R C 2.570 178.810 176.300 -0.099 0.000 1.119 543 R CA 0.618 56.555 56.100 -0.270 0.000 0.970 543 R CB -0.757 29.271 30.300 -0.454 0.000 0.864 543 R HN 0.454 nan 8.270 nan 0.000 0.440 544 I N 1.144 121.693 120.570 -0.034 0.000 2.361 544 I HA -0.201 3.970 4.170 0.003 0.000 0.251 544 I C 1.756 177.827 176.117 -0.076 0.000 1.133 544 I CA 1.187 62.462 61.300 -0.041 0.000 1.413 544 I CB -0.200 37.757 38.000 -0.072 0.000 1.073 544 I HN 0.117 nan 8.210 nan 0.000 0.424 545 E N 0.679 120.836 120.200 -0.071 0.000 2.511 545 E HA -0.013 4.339 4.350 0.003 0.000 0.196 545 E C 1.448 178.035 176.600 -0.022 0.000 1.066 545 E CA 0.724 57.104 56.400 -0.034 0.000 0.871 545 E CB 0.123 29.846 29.700 0.039 0.000 0.863 545 E HN 0.613 nan 8.360 nan 0.000 0.520 546 G N 2.252 111.025 108.800 -0.045 0.000 2.132 546 G HA2 -0.279 3.682 3.960 0.003 0.000 0.234 546 G HA3 -0.279 3.682 3.960 0.003 0.000 0.234 546 G C -0.128 174.744 174.900 -0.045 0.000 0.989 546 G CA 0.051 45.122 45.100 -0.049 0.000 0.676 546 G HN 0.302 nan 8.290 nan 0.000 0.522 547 E N 0.324 120.497 120.200 -0.044 0.000 2.413 547 E HA 0.255 4.606 4.350 0.003 0.000 0.263 547 E C -0.072 176.502 176.600 -0.043 0.000 1.015 547 E CA -0.054 56.330 56.400 -0.026 0.000 0.916 547 E CB 0.609 30.308 29.700 -0.002 0.000 0.947 547 E HN 0.156 nan 8.360 nan 0.000 0.440 548 D N 1.722 122.118 120.400 -0.006 0.000 2.845 548 D HA 0.007 4.648 4.640 0.003 0.000 0.235 548 D C 0.036 176.367 176.300 0.051 0.000 1.158 548 D CA -0.064 53.938 54.000 0.004 0.000 0.990 548 D CB -0.338 40.471 40.800 0.016 0.000 1.094 548 D HN 0.293 nan 8.370 nan 0.000 0.486 549 S N -0.417 115.326 115.700 0.071 0.000 2.602 549 S HA 0.568 5.040 4.470 0.003 0.000 0.240 549 S C 0.492 175.326 174.600 0.390 0.000 0.992 549 S CA -0.594 57.732 58.200 0.211 0.000 0.971 549 S CB 0.617 63.954 63.200 0.228 0.000 0.855 549 S HN 0.283 nan 8.310 nan 0.000 0.481 550 A N 1.447 124.426 122.820 0.265 0.000 2.374 550 A HA 0.782 5.104 4.320 0.003 0.000 0.317 550 A C -0.598 177.168 177.584 0.304 0.000 1.094 550 A CA -0.842 51.425 52.037 0.384 0.000 0.765 550 A CB 1.540 20.720 19.000 0.301 0.000 1.268 550 A HN 0.361 nan 8.150 nan 0.000 0.438 551 K N 2.485 123.085 120.400 0.334 0.000 2.292 551 K HA 0.547 4.869 4.320 0.003 0.000 0.257 551 K C -1.207 175.568 176.600 0.291 0.000 0.940 551 K CA -0.580 55.855 56.287 0.247 0.000 0.811 551 K CB 1.250 33.813 32.500 0.106 0.000 1.120 551 K HN 0.730 nan 8.250 nan 0.000 0.428 552 L N 4.299 125.641 121.223 0.197 0.000 2.416 552 L HA 0.223 4.564 4.340 0.003 0.000 0.272 552 L C -0.035 176.780 176.870 -0.091 0.000 1.161 552 L CA 0.447 55.244 54.840 -0.072 0.000 0.845 552 L CB 1.016 43.015 42.059 -0.100 0.000 1.119 552 L HN 1.005 nan 8.230 nan 0.000 0.464 553 T N 0.719 115.172 114.554 -0.169 0.000 2.838 553 T HA 0.471 4.822 4.350 0.003 0.000 0.292 553 T C -2.224 172.331 174.700 -0.241 0.000 1.113 553 T CA -1.444 60.555 62.100 -0.170 0.000 1.008 553 T CB 1.764 70.533 68.868 -0.165 0.000 1.259 553 T HN 0.299 nan 8.240 nan 0.000 0.520 554 P HA 0.067 nan 4.420 nan 0.000 0.219 554 P C 1.434 178.516 177.300 -0.364 0.000 1.146 554 P CA 0.782 63.714 63.100 -0.280 0.000 0.808 554 P CB -0.249 31.304 31.700 -0.245 0.000 0.779 555 I N -6.113 114.158 120.570 -0.498 0.000 3.728 555 I HA 0.436 4.608 4.170 0.003 0.000 0.307 555 I C 0.853 176.809 176.117 -0.269 0.000 1.276 555 I CA 0.130 61.075 61.300 -0.593 0.000 1.285 555 I CB -0.037 37.218 38.000 -1.242 0.000 1.038 555 I HN -0.065 nan 8.210 nan 0.000 0.445 556 G N 0.385 109.075 108.800 -0.185 0.000 2.340 556 G HA2 0.057 4.018 3.960 0.003 0.000 0.282 556 G HA3 0.057 4.018 3.960 0.003 0.000 0.282 556 G C -1.574 173.312 174.900 -0.024 0.000 1.312 556 G CA -0.940 44.177 45.100 0.029 0.000 0.942 556 G HN 0.132 nan 8.290 nan 0.000 0.495 557 Y N -0.045 120.421 120.300 0.277 0.000 2.309 557 Y HA 0.492 5.044 4.550 0.003 0.000 0.327 557 Y C 1.269 177.395 175.900 0.377 0.000 1.172 557 Y CA 0.309 58.589 58.100 0.299 0.000 1.280 557 Y CB 1.548 40.224 38.460 0.360 0.000 1.234 557 Y HN 0.689 nan 8.280 nan 0.000 0.512 558 V N 0.312 120.464 119.914 0.397 0.000 3.113 558 V HA 0.705 4.826 4.120 0.003 0.000 0.316 558 V C -2.961 173.087 176.094 -0.076 0.000 1.125 558 V CA -3.551 58.817 62.300 0.113 0.000 1.026 558 V CB 1.840 33.689 31.823 0.043 0.000 1.080 558 V HN 0.435 nan 8.190 nan 0.000 0.444 559 P HA 0.214 nan 4.420 nan 0.000 0.268 559 P C -0.505 176.626 177.300 -0.282 0.000 1.204 559 P CA 0.040 62.740 63.100 -0.666 0.000 0.768 559 P CB 0.244 31.233 31.700 -1.184 0.000 0.842 560 K N 1.699 122.081 120.400 -0.031 0.000 2.336 560 K HA -0.001 4.320 4.320 0.003 0.000 0.262 560 K C 0.590 177.121 176.600 -0.115 0.000 0.992 560 K CA -0.121 56.149 56.287 -0.029 0.000 0.927 560 K CB 0.259 32.794 32.500 0.058 0.000 0.956 560 K HN 0.502 nan 8.250 nan 0.000 0.495 561 E N 1.575 121.721 120.200 -0.090 0.000 2.529 561 E HA -0.210 4.142 4.350 0.003 0.000 0.259 561 E C -0.550 176.018 176.600 -0.053 0.000 0.966 561 E CA 0.411 56.758 56.400 -0.088 0.000 0.937 561 E CB 0.171 29.843 29.700 -0.048 0.000 0.923 561 E HN 0.509 nan 8.360 nan 0.000 0.468 562 D N 1.480 121.844 120.400 -0.060 0.000 2.946 562 D HA -0.291 4.351 4.640 0.003 0.000 0.202 562 D C 0.796 177.095 176.300 -0.002 0.000 1.068 562 D CA 1.142 55.129 54.000 -0.022 0.000 1.011 562 D CB -1.358 39.443 40.800 0.002 0.000 1.105 562 D HN 0.505 nan 8.370 nan 0.000 0.425 563 A N 0.333 123.144 122.820 -0.015 0.000 1.898 563 A HA 0.075 4.396 4.320 0.003 0.000 0.216 563 A C 1.351 178.976 177.584 0.070 0.000 1.181 563 A CA 0.579 52.656 52.037 0.067 0.000 0.620 563 A CB -0.052 19.031 19.000 0.139 0.000 0.819 563 A HN 0.326 nan 8.150 nan 0.000 0.442 564 L N 1.093 122.284 121.223 -0.053 0.000 2.380 564 L HA 0.099 4.441 4.340 0.003 0.000 0.273 564 L C 0.120 177.008 176.870 0.030 0.000 1.138 564 L CA -0.580 54.248 54.840 -0.021 0.000 0.832 564 L CB 0.375 42.373 42.059 -0.101 0.000 1.124 564 L HN 0.300 nan 8.230 nan 0.000 0.454 565 N N 4.310 123.041 118.700 0.051 0.000 2.405 565 N HA 0.119 4.861 4.740 0.003 0.000 0.260 565 N C -0.127 175.420 175.510 0.063 0.000 1.152 565 N CA 0.166 53.244 53.050 0.047 0.000 0.948 565 N CB 0.639 39.144 38.487 0.029 0.000 1.111 565 N HN 0.534 nan 8.380 nan 0.000 0.485 566 L N 2.307 123.567 121.223 0.060 0.000 3.066 566 L HA 0.274 4.615 4.340 0.003 0.000 0.265 566 L C 0.238 177.127 176.870 0.032 0.000 1.232 566 L CA -0.364 54.519 54.840 0.072 0.000 1.031 566 L CB 0.051 42.169 42.059 0.098 0.000 1.379 566 L HN 0.194 nan 8.230 nan 0.000 0.563 567 K N 0.892 121.304 120.400 0.021 0.000 2.447 567 K HA 0.324 4.645 4.320 0.003 0.000 0.281 567 K C 1.181 177.776 176.600 -0.009 0.000 1.031 567 K CA 1.049 57.342 56.287 0.009 0.000 1.019 567 K CB 0.460 32.968 32.500 0.013 0.000 0.918 567 K HN 0.269 nan 8.250 nan 0.000 0.476 568 G N 2.398 111.188 108.800 -0.016 0.000 2.176 568 G HA2 -0.246 3.716 3.960 0.003 0.000 0.253 568 G HA3 -0.246 3.716 3.960 0.003 0.000 0.253 568 G C 0.175 175.042 174.900 -0.055 0.000 0.979 568 G CA -0.049 45.031 45.100 -0.034 0.000 0.641 568 G HN 0.515 nan 8.290 nan 0.000 0.530 569 L N 1.255 122.451 121.223 -0.046 0.000 3.186 569 L HA 0.407 4.749 4.340 0.003 0.000 0.292 569 L C 1.999 178.862 176.870 -0.012 0.000 1.303 569 L CA 0.239 55.043 54.840 -0.059 0.000 0.940 569 L CB 0.438 42.441 42.059 -0.093 0.000 1.358 569 L HN 0.192 nan 8.230 nan 0.000 0.581 570 G N 0.103 108.899 108.800 -0.006 0.000 2.559 570 G HA2 -0.218 3.743 3.960 0.003 0.000 0.216 570 G HA3 -0.218 3.743 3.960 0.003 0.000 0.216 570 G C 0.976 175.885 174.900 0.015 0.000 1.126 570 G CA 0.763 45.868 45.100 0.010 0.000 0.778 570 G HN 0.599 nan 8.290 nan 0.000 0.543 571 D N 0.126 120.529 120.400 0.005 0.000 2.339 571 D HA 0.027 4.669 4.640 0.003 0.000 0.217 571 D C 0.843 177.160 176.300 0.029 0.000 1.050 571 D CA -0.283 53.724 54.000 0.011 0.000 0.856 571 D CB -0.304 40.495 40.800 -0.002 0.000 0.922 571 D HN 0.090 nan 8.370 nan 0.000 0.518 572 V N 1.919 121.861 119.914 0.045 0.000 2.585 572 V HA -0.018 4.104 4.120 0.003 0.000 0.296 572 V C 0.660 176.819 176.094 0.110 0.000 1.035 572 V CA -0.435 61.924 62.300 0.098 0.000 1.084 572 V CB 0.620 32.548 31.823 0.175 0.000 0.953 572 V HN 0.157 nan 8.190 nan 0.000 0.483 573 N N 4.540 123.306 118.700 0.109 0.000 2.663 573 N HA 0.063 4.804 4.740 0.003 0.000 0.250 573 N C 0.879 176.464 175.510 0.125 0.000 1.129 573 N CA -0.003 53.104 53.050 0.095 0.000 0.995 573 N CB 1.113 39.643 38.487 0.072 0.000 1.324 573 N HN 0.541 nan 8.380 nan 0.000 0.512 574 V N 1.656 121.654 119.914 0.141 0.000 2.490 574 V HA -0.156 3.965 4.120 0.003 0.000 0.250 574 V C 2.004 178.217 176.094 0.198 0.000 1.061 574 V CA 1.882 64.304 62.300 0.204 0.000 1.064 574 V CB -0.608 31.303 31.823 0.147 0.000 0.670 574 V HN 0.691 nan 8.190 nan 0.000 0.461 575 E N 1.177 121.447 120.200 0.116 0.000 2.047 575 E HA -0.330 4.021 4.350 0.003 0.000 0.191 575 E C 2.206 178.856 176.600 0.084 0.000 0.987 575 E CA 1.998 58.453 56.400 0.092 0.000 0.799 575 E CB -0.396 29.337 29.700 0.056 0.000 0.752 575 E HN 0.800 nan 8.360 nan 0.000 0.449 576 E N 0.121 120.360 120.200 0.065 0.000 2.107 576 E HA -0.133 4.218 4.350 0.003 0.000 0.191 576 E C 2.301 178.908 176.600 0.011 0.000 0.982 576 E CA 0.536 56.956 56.400 0.034 0.000 0.809 576 E CB -0.002 29.713 29.700 0.024 0.000 0.756 576 E HN 0.263 nan 8.360 nan 0.000 0.459 577 L N -0.075 121.162 121.223 0.022 0.000 2.083 577 L HA -0.078 4.263 4.340 0.003 0.000 0.209 577 L C 1.372 178.084 176.870 -0.263 0.000 1.083 577 L CA 1.675 56.458 54.840 -0.096 0.000 0.752 577 L CB -0.276 41.746 42.059 -0.063 0.000 0.899 577 L HN 0.124 nan 8.230 nan 0.000 0.433 578 F N -0.226 119.699 119.950 -0.042 0.000 2.693 578 F HA 0.371 4.899 4.527 0.002 0.000 0.303 578 F C 1.563 177.342 175.800 -0.035 0.000 1.097 578 F CA -0.094 57.873 58.000 -0.055 0.000 1.330 578 F CB -0.548 38.402 39.000 -0.083 0.000 1.067 578 F HN 0.068 nan 8.300 nan 0.000 0.565 579 G N 1.543 110.394 108.800 0.084 0.000 2.380 579 G HA2 0.349 4.311 3.960 0.003 0.000 0.242 579 G HA3 0.349 4.311 3.960 0.003 0.000 0.242 579 G C -0.402 174.534 174.900 0.060 0.000 1.298 579 G CA -0.150 44.985 45.100 0.059 0.000 0.878 579 G HN 0.207 nan 8.290 nan 0.000 0.542 580 I N 1.604 122.218 120.570 0.073 0.000 2.439 580 I HA 0.217 4.388 4.170 0.003 0.000 0.285 580 I C 0.151 176.365 176.117 0.163 0.000 1.021 580 I CA -0.539 60.835 61.300 0.122 0.000 1.091 580 I CB 2.022 39.992 38.000 -0.050 0.000 1.242 580 I HN 0.469 nan 8.210 nan 0.000 0.439 581 S N 5.812 121.687 115.700 0.291 0.000 2.442 581 S HA 0.239 4.711 4.470 0.003 0.000 0.297 581 S C 1.028 175.827 174.600 0.331 0.000 1.131 581 S CA -0.581 57.764 58.200 0.241 0.000 1.092 581 S CB 1.302 64.623 63.200 0.201 0.000 0.998 581 S HN 0.756 nan 8.310 nan 0.000 0.478 582 K N 3.638 124.159 120.400 0.201 0.000 2.044 582 K HA -0.170 4.152 4.320 0.003 0.000 0.210 582 K C 1.613 178.323 176.600 0.183 0.000 1.049 582 K CA 2.020 58.415 56.287 0.180 0.000 0.927 582 K CB -0.195 32.363 32.500 0.096 0.000 0.713 582 K HN 0.812 nan 8.250 nan 0.000 0.443 583 E N -0.393 119.892 120.200 0.142 0.000 2.058 583 E HA -0.223 4.129 4.350 0.003 0.000 0.194 583 E C 1.908 178.563 176.600 0.091 0.000 0.997 583 E CA 1.476 57.934 56.400 0.097 0.000 0.801 583 E CB -0.241 29.506 29.700 0.077 0.000 0.746 583 E HN 0.345 nan 8.360 nan 0.000 0.450 584 F N -0.168 119.776 119.950 -0.010 0.000 2.095 584 F HA -0.217 4.311 4.527 0.003 0.000 0.298 584 F C 1.697 177.346 175.800 -0.250 0.000 1.104 584 F CA 1.609 59.519 58.000 -0.151 0.000 1.232 584 F CB -0.227 38.648 39.000 -0.208 0.000 0.987 584 F HN 0.033 nan 8.300 nan 0.000 0.475 585 W N 0.948 122.333 121.300 0.142 0.000 2.476 585 W HA -0.004 4.657 4.660 0.002 0.000 0.281 585 W C 2.341 178.830 176.519 -0.050 0.000 1.230 585 W CA 1.098 58.468 57.345 0.040 0.000 1.287 585 W CB -0.429 29.087 29.460 0.095 0.000 1.108 585 W HN 0.029 nan 8.180 nan 0.000 0.567 586 E N 0.499 120.776 120.200 0.128 0.000 2.077 586 E HA -0.226 4.126 4.350 0.003 0.000 0.193 586 E C 1.833 178.407 176.600 -0.043 0.000 0.989 586 E CA 1.346 57.775 56.400 0.047 0.000 0.800 586 E CB -0.220 29.500 29.700 0.033 0.000 0.746 586 E HN 0.240 nan 8.360 nan 0.000 0.452 587 K N 0.587 120.902 120.400 -0.142 0.000 2.097 587 K HA -0.169 4.153 4.320 0.003 0.000 0.205 587 K C 2.089 178.520 176.600 -0.283 0.000 1.050 587 K CA 1.129 57.288 56.287 -0.214 0.000 0.938 587 K CB 0.039 32.367 32.500 -0.286 0.000 0.718 587 K HN -0.052 nan 8.250 nan 0.000 0.442 588 E N 0.603 120.536 120.200 -0.445 0.000 2.051 588 E HA -0.149 4.202 4.350 0.003 0.000 0.192 588 E C 1.794 178.319 176.600 -0.124 0.000 0.991 588 E CA 0.969 57.093 56.400 -0.460 0.000 0.799 588 E CB -0.223 28.992 29.700 -0.809 0.000 0.748 588 E HN 0.058 nan 8.360 nan 0.000 0.449 589 V N 0.456 120.381 119.914 0.018 0.000 2.515 589 V HA -0.188 3.934 4.120 0.003 0.000 0.250 589 V C 1.719 177.858 176.094 0.076 0.000 1.058 589 V CA 2.111 64.486 62.300 0.125 0.000 1.064 589 V CB -0.280 31.643 31.823 0.167 0.000 0.675 589 V HN 0.312 nan 8.190 nan 0.000 0.461 590 E N -0.632 119.579 120.200 0.018 0.000 2.106 590 E HA -0.213 4.138 4.350 0.003 0.000 0.192 590 E C 2.229 178.842 176.600 0.022 0.000 0.984 590 E CA 1.126 57.534 56.400 0.014 0.000 0.806 590 E CB -0.133 29.560 29.700 -0.012 0.000 0.750 590 E HN 0.555 nan 8.360 nan 0.000 0.458 591 E N 1.149 121.346 120.200 -0.005 0.000 2.051 591 E HA -0.182 4.170 4.350 0.003 0.000 0.192 591 E C 2.067 178.740 176.600 0.121 0.000 0.991 591 E CA 0.891 57.308 56.400 0.028 0.000 0.799 591 E CB -0.075 29.599 29.700 -0.044 0.000 0.748 591 E HN 0.272 nan 8.360 nan 0.000 0.449 592 I N 1.140 121.793 120.570 0.138 0.000 2.226 592 I HA -0.261 3.911 4.170 0.003 0.000 0.245 592 I C 2.406 178.651 176.117 0.214 0.000 1.100 592 I CA 1.418 62.853 61.300 0.225 0.000 1.374 592 I CB -0.335 37.805 38.000 0.232 0.000 1.057 592 I HN 0.071 nan 8.210 nan 0.000 0.413 593 D N 1.272 121.768 120.400 0.160 0.000 2.092 593 D HA -0.267 4.375 4.640 0.003 0.000 0.193 593 D C 2.150 178.495 176.300 0.076 0.000 0.994 593 D CA 1.599 55.668 54.000 0.114 0.000 0.828 593 D CB -0.062 40.782 40.800 0.072 0.000 0.963 593 D HN 0.164 nan 8.370 nan 0.000 0.450 594 K N -1.303 119.137 120.400 0.067 0.000 2.063 594 K HA -0.237 4.085 4.320 0.003 0.000 0.208 594 K C 2.339 178.958 176.600 0.031 0.000 1.048 594 K CA 1.181 57.491 56.287 0.039 0.000 0.928 594 K CB -0.488 32.034 32.500 0.037 0.000 0.713 594 K HN 0.232 nan 8.250 nan 0.000 0.442 595 Y N 1.346 121.588 120.300 -0.097 0.000 2.145 595 Y HA -0.198 4.354 4.550 0.003 0.000 0.286 595 Y C 1.685 177.502 175.900 -0.139 0.000 1.145 595 Y CA 1.707 59.671 58.100 -0.227 0.000 1.148 595 Y CB -0.202 37.903 38.460 -0.592 0.000 0.981 595 Y HN 0.013 nan 8.280 nan 0.000 0.507 596 L N 0.237 121.411 121.223 -0.081 0.000 2.072 596 L HA -0.163 4.179 4.340 0.003 0.000 0.205 596 L C 2.633 179.423 176.870 -0.134 0.000 1.079 596 L CA 1.790 56.555 54.840 -0.125 0.000 0.752 596 L CB -0.775 41.334 42.059 0.084 0.000 0.906 596 L HN 0.343 nan 8.230 nan 0.000 0.436 597 E N 0.647 120.805 120.200 -0.070 0.000 2.038 597 E HA -0.287 4.065 4.350 0.003 0.000 0.195 597 E C 1.515 178.057 176.600 -0.097 0.000 1.000 597 E CA 2.075 58.436 56.400 -0.065 0.000 0.803 597 E CB -0.031 29.649 29.700 -0.034 0.000 0.750 597 E HN 0.410 nan 8.360 nan 0.000 0.448 598 D N -0.052 120.278 120.400 -0.116 0.000 2.123 598 D HA -0.109 4.533 4.640 0.003 0.000 0.200 598 D C 2.096 178.300 176.300 -0.162 0.000 0.976 598 D CA 0.967 54.898 54.000 -0.115 0.000 0.831 598 D CB -0.101 40.644 40.800 -0.092 0.000 0.974 598 D HN 0.221 nan 8.370 nan 0.000 0.469 599 Q N -0.211 119.418 119.800 -0.284 0.000 2.339 599 Q HA 0.073 4.415 4.340 0.003 0.000 0.205 599 Q C 2.163 178.025 176.000 -0.229 0.000 0.925 599 Q CA 0.387 56.002 55.803 -0.313 0.000 0.898 599 Q CB 0.662 29.039 28.738 -0.603 0.000 1.013 599 Q HN 0.228 nan 8.270 nan 0.000 0.504 600 V N 0.449 120.236 119.914 -0.212 0.000 2.672 600 V HA 0.003 4.125 4.120 0.003 0.000 0.242 600 V C 1.187 177.212 176.094 -0.114 0.000 1.059 600 V CA 0.748 62.964 62.300 -0.140 0.000 1.081 600 V CB -0.384 31.357 31.823 -0.138 0.000 0.752 600 V HN 0.293 nan 8.190 nan 0.000 0.472 601 N N 0.643 119.281 118.700 -0.103 0.000 1.347 601 N HA -0.362 4.379 4.740 0.003 0.000 0.148 601 N C 1.168 176.642 175.510 -0.060 0.000 0.780 601 N CA 2.441 55.445 53.050 -0.076 0.000 1.015 601 N CB -1.568 36.873 38.487 -0.077 0.000 1.262 601 N HN 0.404 nan 8.380 nan 0.000 0.496 602 A N -0.461 122.326 122.820 -0.055 0.000 2.121 602 A HA -0.046 4.276 4.320 0.003 0.000 0.218 602 A C 1.098 178.658 177.584 -0.041 0.000 1.154 602 A CA 2.032 54.045 52.037 -0.040 0.000 0.679 602 A CB -0.304 18.672 19.000 -0.040 0.000 0.795 602 A HN 0.573 nan 8.150 nan 0.000 0.458 603 D N -0.913 119.450 120.400 -0.060 0.000 2.363 603 D HA 0.150 4.792 4.640 0.003 0.000 0.214 603 D C -0.127 176.122 176.300 -0.084 0.000 1.093 603 D CA -0.153 53.808 54.000 -0.066 0.000 0.837 603 D CB 0.170 40.921 40.800 -0.083 0.000 0.948 603 D HN 0.327 nan 8.370 nan 0.000 0.507 604 L N 2.458 123.637 121.223 -0.074 0.000 2.369 604 L HA 0.261 4.602 4.340 0.003 0.000 0.279 604 L C -2.339 174.519 176.870 -0.020 0.000 1.108 604 L CA -1.227 53.568 54.840 -0.074 0.000 0.852 604 L CB 0.450 42.475 42.059 -0.058 0.000 1.169 604 L HN -0.277 nan 8.230 nan 0.000 0.452 605 P HA -0.011 nan 4.420 nan 0.000 0.268 605 P C 0.028 177.396 177.300 0.113 0.000 1.205 605 P CA 0.078 63.216 63.100 0.064 0.000 0.771 605 P CB 0.312 32.053 31.700 0.068 0.000 0.858 606 Y N 2.461 122.773 120.300 0.020 0.000 2.139 606 Y HA -0.329 4.223 4.550 0.002 0.000 0.282 606 Y C 1.809 177.731 175.900 0.037 0.000 1.179 606 Y CA 1.935 60.048 58.100 0.023 0.000 1.161 606 Y CB -0.091 38.382 38.460 0.022 0.000 0.970 606 Y HN 0.416 nan 8.280 nan 0.000 0.511 607 E N -0.263 120.088 120.200 0.252 0.000 2.150 607 E HA -0.170 4.182 4.350 0.003 0.000 0.193 607 E C 1.991 178.653 176.600 0.102 0.000 0.985 607 E CA 1.282 57.795 56.400 0.188 0.000 0.814 607 E CB -0.146 29.680 29.700 0.211 0.000 0.752 607 E HN 0.452 nan 8.360 nan 0.000 0.466 608 I N 0.843 121.474 120.570 0.103 0.000 2.333 608 I HA -0.140 4.031 4.170 0.003 0.000 0.246 608 I C 2.286 178.440 176.117 0.062 0.000 1.106 608 I CA 1.068 62.449 61.300 0.135 0.000 1.411 608 I CB -0.906 37.182 38.000 0.147 0.000 1.082 608 I HN 0.183 nan 8.210 nan 0.000 0.420 609 E N 1.444 121.632 120.200 -0.020 0.000 2.110 609 E HA -0.253 4.098 4.350 0.003 0.000 0.193 609 E C 2.321 178.824 176.600 -0.163 0.000 0.988 609 E CA 1.066 57.411 56.400 -0.091 0.000 0.804 609 E CB 0.004 29.612 29.700 -0.153 0.000 0.745 609 E HN 0.380 nan 8.360 nan 0.000 0.458 610 R N 0.328 120.708 120.500 -0.198 0.000 2.092 610 R HA -0.108 4.233 4.340 0.003 0.000 0.231 610 R C 2.060 178.258 176.300 -0.168 0.000 1.119 610 R CA 1.257 57.241 56.100 -0.193 0.000 0.970 610 R CB 0.069 30.288 30.300 -0.135 0.000 0.864 610 R HN 0.002 nan 8.270 nan 0.000 0.440 611 E N 0.691 120.789 120.200 -0.170 0.000 2.150 611 E HA -0.172 4.180 4.350 0.003 0.000 0.193 611 E C 1.932 178.177 176.600 -0.592 0.000 0.985 611 E CA 0.564 56.766 56.400 -0.330 0.000 0.814 611 E CB -0.171 29.357 29.700 -0.286 0.000 0.752 611 E HN 0.227 nan 8.360 nan 0.000 0.466 612 L N 1.224 122.168 121.223 -0.465 0.000 1.989 612 L HA -0.191 4.151 4.340 0.003 0.000 0.211 612 L C 2.352 179.098 176.870 -0.207 0.000 1.071 612 L CA 1.735 56.392 54.840 -0.304 0.000 0.749 612 L CB -0.881 41.151 42.059 -0.045 0.000 0.890 612 L HN 0.031 nan 8.230 nan 0.000 0.431 613 R N -0.935 119.465 120.500 -0.166 0.000 2.083 613 R HA -0.162 4.179 4.340 0.003 0.000 0.237 613 R C 2.228 178.444 176.300 -0.139 0.000 1.137 613 R CA 1.557 57.581 56.100 -0.128 0.000 0.951 613 R CB -0.661 29.565 30.300 -0.123 0.000 0.851 613 R HN 0.459 nan 8.270 nan 0.000 0.434 614 A N 0.979 123.693 122.820 -0.177 0.000 1.902 614 A HA -0.161 4.160 4.320 0.003 0.000 0.217 614 A C 2.087 179.556 177.584 -0.192 0.000 1.181 614 A CA 1.269 53.201 52.037 -0.176 0.000 0.623 614 A CB -0.537 18.347 19.000 -0.193 0.000 0.818 614 A HN 0.262 nan 8.150 nan 0.000 0.443 615 L N 0.084 121.163 121.223 -0.241 0.000 2.046 615 L HA -0.122 4.219 4.340 0.003 0.000 0.208 615 L C 2.287 179.102 176.870 -0.092 0.000 1.077 615 L CA 2.690 57.420 54.840 -0.183 0.000 0.747 615 L CB -0.619 41.337 42.059 -0.171 0.000 0.896 615 L HN 0.476 nan 8.230 nan 0.000 0.432 616 K N -0.934 119.422 120.400 -0.073 0.000 2.044 616 K HA -0.305 4.017 4.320 0.003 0.000 0.210 616 K C 2.255 178.830 176.600 -0.042 0.000 1.049 616 K CA 1.997 58.266 56.287 -0.031 0.000 0.927 616 K CB -0.195 32.288 32.500 -0.029 0.000 0.713 616 K HN 0.406 nan 8.250 nan 0.000 0.443 617 Q N 0.842 120.602 119.800 -0.066 0.000 2.084 617 Q HA -0.109 4.232 4.340 0.003 0.000 0.202 617 Q C 1.943 177.904 176.000 -0.065 0.000 0.978 617 Q CA 1.708 57.475 55.803 -0.061 0.000 0.844 617 Q CB 0.023 28.720 28.738 -0.070 0.000 0.898 617 Q HN 0.294 nan 8.270 nan 0.000 0.426 618 R N -0.395 120.051 120.500 -0.091 0.000 2.075 618 R HA -0.041 4.301 4.340 0.003 0.000 0.232 618 R C 2.381 178.633 176.300 -0.080 0.000 1.126 618 R CA 1.515 57.554 56.100 -0.101 0.000 0.963 618 R CB -0.433 29.776 30.300 -0.150 0.000 0.858 618 R HN 0.345 nan 8.270 nan 0.000 0.435 619 I N 0.990 121.523 120.570 -0.061 0.000 2.264 619 I HA -0.303 3.869 4.170 0.003 0.000 0.248 619 I C 2.610 178.724 176.117 -0.004 0.000 1.111 619 I CA 1.609 62.899 61.300 -0.018 0.000 1.382 619 I CB -0.440 37.588 38.000 0.046 0.000 1.060 619 I HN 0.235 nan 8.210 nan 0.000 0.418 620 S N 0.316 116.009 115.700 -0.011 0.000 2.419 620 S HA -0.177 4.294 4.470 0.003 0.000 0.233 620 S C 1.827 176.420 174.600 -0.013 0.000 1.016 620 S CA 0.787 58.982 58.200 -0.007 0.000 0.974 620 S CB -0.214 62.978 63.200 -0.014 0.000 0.786 620 S HN 0.422 nan 8.310 nan 0.000 0.492 621 Q N 0.453 120.238 119.800 -0.025 0.000 2.444 621 Q HA 0.334 4.675 4.340 0.003 0.000 0.206 621 Q C 0.722 176.709 176.000 -0.022 0.000 0.948 621 Q CA 0.116 55.904 55.803 -0.025 0.000 0.946 621 Q CB -0.344 28.372 28.738 -0.036 0.000 1.027 621 Q HN 0.666 nan 8.270 nan 0.000 0.513 622 M N 0.000 119.590 119.600 -0.017 0.000 2.572 622 M HA 0.000 4.482 4.480 0.003 0.000 0.227 622 M CA 0.000 55.294 55.300 -0.011 0.000 0.988 622 M CB 0.000 32.600 32.600 0.000 0.000 1.302 622 M HN 0.000 nan 8.290 nan 0.000 0.411