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 2o0r_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATVSRLRPYA TTVFAEMSAL ATRIGAVNLG QGFPDEDGPP KMLQAAQDAI DATA SEQUENCE AGGVNQYPPG PGSAPLRRAI AAQRRRHFGV DYDPETEVLV TVGATEAIAA DATA SEQUENCE AVLGLVEPGS EVLLIEPFYD SYSPVVAMAG AHRVTVPLVP DGRGFALDAD DATA SEQUENCE ALRRAVTPRT RALIINSPHN PTGAVLSATE LAAIAEIAVA ANLVVITDEV DATA SEQUENCE YEHLVFDHAR HLPLAGFDGM AERTITISSA AXMFNCTGWK IGWACGPAEL DATA SEQUENCE IAGVRAAKQY LSYVGGAPFQ PAVALALDTE DAWVAALRNS LRARRDRLAA DATA SEQUENCE GLTEIGFAVH DSYGTYFLCA DPRPLGYDDS TEFCAALPEK VGVAAIPMSA DATA SEQUENCE FCDPAXXXXX XXXDVWNHLV RFTFCKRDDT LDEAIRRLSV LAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.590 177.584 0.009 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N -0.096 114.463 114.554 0.010 0.000 3.128 2 T HA 0.467 4.817 4.350 0.000 0.000 0.363 2 T C -0.418 174.292 174.700 0.016 0.000 1.610 2 T CA -0.087 62.022 62.100 0.015 0.000 1.126 2 T CB 1.433 70.312 68.868 0.019 0.000 1.416 2 T HN 1.471 nan 8.240 nan 0.000 0.480 3 V N 0.954 120.880 119.914 0.021 0.000 2.872 3 V HA 0.364 4.484 4.120 0.000 0.000 0.307 3 V C 1.852 177.961 176.094 0.026 0.000 1.072 3 V CA 0.555 62.867 62.300 0.021 0.000 1.148 3 V CB 0.877 32.713 31.823 0.022 0.000 0.954 3 V HN 1.063 nan 8.190 nan 0.000 0.490 4 S N 2.990 118.702 115.700 0.021 0.000 2.390 4 S HA -0.293 4.178 4.470 0.000 0.000 0.234 4 S C 1.957 176.577 174.600 0.034 0.000 1.063 4 S CA 2.468 60.681 58.200 0.021 0.000 1.108 4 S CB -0.547 62.665 63.200 0.020 0.000 0.975 4 S HN 1.054 nan 8.310 nan 0.000 0.442 5 R N 0.337 120.868 120.500 0.053 0.000 2.316 5 R HA 0.132 4.472 4.340 0.000 0.000 0.202 5 R C 1.670 178.064 176.300 0.157 0.000 1.029 5 R CA 0.971 57.124 56.100 0.089 0.000 1.018 5 R CB -0.319 30.026 30.300 0.075 0.000 0.888 5 R HN 0.456 nan 8.270 nan 0.000 0.471 6 L N 0.037 121.337 121.223 0.129 0.000 2.693 6 L HA 0.265 4.605 4.340 0.000 0.000 0.235 6 L C 2.067 179.014 176.870 0.127 0.000 1.127 6 L CA -0.129 54.834 54.840 0.205 0.000 0.914 6 L CB 0.109 42.242 42.059 0.123 0.000 1.193 6 L HN 0.098 nan 8.230 nan 0.000 0.502 7 R N 0.876 121.396 120.500 0.033 0.000 2.103 7 R HA -0.173 4.168 4.340 0.000 0.000 0.242 7 R C -0.512 175.712 176.300 -0.125 0.000 1.142 7 R CA 1.582 57.664 56.100 -0.030 0.000 0.960 7 R CB -1.342 28.939 30.300 -0.032 0.000 0.858 7 R HN 0.286 nan 8.270 nan 0.000 0.439 8 P HA -0.135 nan 4.420 nan 0.000 0.225 8 P C 0.070 176.981 177.300 -0.649 0.000 1.148 8 P CA 1.320 64.085 63.100 -0.558 0.000 0.779 8 P CB 0.064 31.245 31.700 -0.866 0.000 0.780 9 Y N -2.707 117.588 120.300 -0.008 0.000 2.557 9 Y HA 0.457 5.007 4.550 0.000 0.000 0.247 9 Y C 2.149 178.042 175.900 -0.012 0.000 1.164 9 Y CA -0.194 57.899 58.100 -0.013 0.000 1.218 9 Y CB -0.563 37.885 38.460 -0.021 0.000 1.210 9 Y HN -0.147 nan 8.280 nan 0.000 0.529 10 A N 0.493 123.353 122.820 0.067 0.000 1.940 10 A HA -0.126 4.194 4.320 0.000 0.000 0.219 10 A C 1.426 179.035 177.584 0.041 0.000 1.176 10 A CA 1.967 54.034 52.037 0.050 0.000 0.631 10 A CB -0.893 18.118 19.000 0.019 0.000 0.814 10 A HN 0.309 nan 8.150 nan 0.000 0.446 11 T N -2.158 112.412 114.554 0.027 0.000 2.863 11 T HA 0.560 4.910 4.350 0.000 0.000 0.285 11 T C -0.350 174.371 174.700 0.036 0.000 1.009 11 T CA -0.046 62.069 62.100 0.024 0.000 0.989 11 T CB 1.575 70.445 68.868 0.003 0.000 1.004 11 T HN 0.392 nan 8.240 nan 0.000 0.455 12 T N -0.508 114.080 114.554 0.055 0.000 2.929 12 T HA 0.465 4.815 4.350 0.000 0.000 0.284 12 T C 1.105 175.821 174.700 0.026 0.000 1.014 12 T CA -0.699 61.458 62.100 0.095 0.000 1.051 12 T CB 1.644 70.638 68.868 0.209 0.000 1.028 12 T HN 0.507 nan 8.240 nan 0.000 0.485 13 V N 1.072 120.929 119.914 -0.094 0.000 2.871 13 V HA 0.048 4.168 4.120 0.000 0.000 0.256 13 V C 1.611 177.536 176.094 -0.281 0.000 1.082 13 V CA 1.141 63.294 62.300 -0.245 0.000 1.105 13 V CB -1.251 30.339 31.823 -0.388 0.000 0.713 13 V HN 0.876 nan 8.190 nan 0.000 0.473 14 F N 0.685 120.565 119.950 -0.117 0.000 2.494 14 F HA -0.018 4.509 4.527 -0.000 0.000 0.298 14 F C 2.206 177.993 175.800 -0.021 0.000 1.106 14 F CA 1.138 59.093 58.000 -0.075 0.000 1.452 14 F CB -0.780 38.167 39.000 -0.088 0.000 1.085 14 F HN 0.287 nan 8.300 nan 0.000 0.569 15 A N 0.523 123.413 122.820 0.117 0.000 1.862 15 A HA -0.065 4.256 4.320 0.000 0.000 0.211 15 A C 2.210 179.813 177.584 0.032 0.000 1.220 15 A CA 0.878 52.961 52.037 0.077 0.000 0.616 15 A CB -0.589 18.446 19.000 0.059 0.000 0.878 15 A HN 0.371 nan 8.150 nan 0.000 0.453 16 E N -0.673 119.523 120.200 -0.006 0.000 2.153 16 E HA -0.245 4.105 4.350 0.000 0.000 0.194 16 E C 1.879 178.460 176.600 -0.031 0.000 0.988 16 E CA 1.543 57.930 56.400 -0.023 0.000 0.811 16 E CB -0.430 29.244 29.700 -0.042 0.000 0.746 16 E HN 0.486 nan 8.360 nan 0.000 0.466 17 M N 1.635 121.203 119.600 -0.054 0.000 2.064 17 M HA -0.089 4.391 4.480 0.000 0.000 0.260 17 M C 2.401 178.699 176.300 -0.004 0.000 1.073 17 M CA 1.472 56.739 55.300 -0.057 0.000 1.124 17 M CB -0.406 32.127 32.600 -0.113 0.000 1.326 17 M HN -0.066 nan 8.290 nan 0.000 0.410 18 S N -0.005 115.719 115.700 0.040 0.000 2.399 18 S HA -0.264 4.206 4.470 0.000 0.000 0.235 18 S C 1.853 176.493 174.600 0.068 0.000 1.063 18 S CA 1.724 59.977 58.200 0.089 0.000 1.070 18 S CB -0.690 62.594 63.200 0.140 0.000 0.904 18 S HN 0.660 nan 8.310 nan 0.000 0.456 19 A N -0.015 122.832 122.820 0.045 0.000 1.997 19 A HA 0.301 4.621 4.320 0.000 0.000 0.212 19 A C 2.019 179.615 177.584 0.019 0.000 1.178 19 A CA 0.360 52.418 52.037 0.035 0.000 0.698 19 A CB -0.445 18.572 19.000 0.029 0.000 0.842 19 A HN 0.443 nan 8.150 nan 0.000 0.458 20 L N -0.326 120.901 121.223 0.006 0.000 1.989 20 L HA -0.206 4.134 4.340 0.000 0.000 0.211 20 L C 2.833 179.702 176.870 -0.001 0.000 1.071 20 L CA 1.666 56.502 54.840 -0.006 0.000 0.749 20 L CB -0.267 41.778 42.059 -0.023 0.000 0.890 20 L HN 0.399 nan 8.230 nan 0.000 0.431 21 A N -1.574 121.248 122.820 0.002 0.000 1.897 21 A HA -0.151 4.169 4.320 0.000 0.000 0.215 21 A C 2.201 179.798 177.584 0.021 0.000 1.181 21 A CA 1.841 53.882 52.037 0.006 0.000 0.620 21 A CB -0.909 18.094 19.000 0.004 0.000 0.821 21 A HN 0.453 nan 8.150 nan 0.000 0.443 22 T N -0.136 114.440 114.554 0.037 0.000 2.607 22 T HA -0.128 4.222 4.350 0.000 0.000 0.267 22 T C 1.459 176.178 174.700 0.033 0.000 1.049 22 T CA 1.451 63.580 62.100 0.047 0.000 1.162 22 T CB -0.158 68.747 68.868 0.061 0.000 0.863 22 T HN 0.237 nan 8.240 nan 0.000 0.424 23 R N 1.414 121.929 120.500 0.025 0.000 2.831 23 R HA 0.310 4.650 4.340 0.000 0.000 0.337 23 R C 0.939 177.247 176.300 0.012 0.000 1.200 23 R CA 0.026 56.137 56.100 0.019 0.000 1.088 23 R CB -0.359 29.953 30.300 0.019 0.000 1.397 23 R HN 0.620 nan 8.270 nan 0.000 0.581 24 I N -5.399 115.177 120.570 0.010 0.000 4.240 24 I HA 0.389 4.559 4.170 0.000 0.000 0.331 24 I C 0.773 176.894 176.117 0.007 0.000 1.381 24 I CA -0.027 61.276 61.300 0.005 0.000 1.136 24 I CB 0.931 38.929 38.000 -0.002 0.000 1.137 24 I HN 0.090 nan 8.210 nan 0.000 0.411 25 G N 2.113 110.920 108.800 0.012 0.000 2.198 25 G HA2 -0.156 3.804 3.960 0.000 0.000 0.257 25 G HA3 -0.156 3.804 3.960 0.000 0.000 0.257 25 G C 0.290 175.196 174.900 0.011 0.000 1.042 25 G CA 0.060 45.169 45.100 0.014 0.000 0.791 25 G HN 0.963 nan 8.290 nan 0.000 0.502 26 A N -0.343 122.482 122.820 0.007 0.000 2.363 26 A HA 0.701 5.021 4.320 0.000 0.000 0.270 26 A C 0.791 178.381 177.584 0.010 0.000 1.121 26 A CA -0.043 51.996 52.037 0.003 0.000 0.800 26 A CB 1.029 20.024 19.000 -0.008 0.000 1.052 26 A HN 1.235 nan 8.150 nan 0.000 0.493 27 V N 3.551 123.473 119.914 0.012 0.000 2.529 27 V HA -0.008 4.112 4.120 0.000 0.000 0.292 27 V C 0.657 176.759 176.094 0.014 0.000 1.028 27 V CA -0.087 62.222 62.300 0.015 0.000 1.074 27 V CB 0.314 32.148 31.823 0.019 0.000 0.958 27 V HN 0.863 nan 8.190 nan 0.000 0.481 28 N N 5.441 124.142 118.700 0.002 0.000 2.521 28 N HA 0.261 5.001 4.740 0.000 0.000 0.236 28 N C 0.135 175.631 175.510 -0.023 0.000 1.067 28 N CA -0.163 52.880 53.050 -0.011 0.000 0.939 28 N CB 0.729 39.205 38.487 -0.018 0.000 1.201 28 N HN 0.655 nan 8.380 nan 0.000 0.511 29 L N 1.767 123.005 121.223 0.025 0.000 2.741 29 L HA 0.332 4.672 4.340 0.000 0.000 0.237 29 L C 1.686 178.585 176.870 0.049 0.000 1.178 29 L CA -0.147 54.736 54.840 0.073 0.000 0.973 29 L CB 0.430 42.631 42.059 0.236 0.000 1.255 29 L HN 0.487 nan 8.230 nan 0.000 0.498 30 G N -0.461 108.341 108.800 0.003 0.000 2.796 30 G HA2 -0.019 3.942 3.960 0.000 0.000 0.210 30 G HA3 -0.019 3.942 3.960 0.000 0.000 0.210 30 G C 0.706 175.662 174.900 0.092 0.000 1.146 30 G CA -0.239 44.875 45.100 0.023 0.000 0.779 30 G HN 0.467 nan 8.290 nan 0.000 0.535 31 Q N -0.180 119.606 119.800 -0.023 0.000 2.432 31 Q HA 0.400 4.740 4.340 0.000 0.000 0.264 31 Q C 0.710 176.725 176.000 0.026 0.000 1.035 31 Q CA 0.250 55.964 55.803 -0.148 0.000 0.908 31 Q CB 1.053 29.346 28.738 -0.742 0.000 1.280 31 Q HN -0.005 nan 8.270 nan 0.000 0.455 32 G N 1.802 110.701 108.800 0.165 0.000 3.502 32 G HA2 0.329 4.289 3.960 0.000 0.000 0.267 32 G HA3 0.329 4.289 3.960 0.000 0.000 0.267 32 G C -0.554 174.645 174.900 0.498 0.000 1.090 32 G CA -0.335 45.077 45.100 0.520 0.000 0.795 32 G HN 0.615 nan 8.290 nan 0.000 0.535 33 F N -1.229 118.840 119.950 0.198 0.000 2.613 33 F HA 0.828 5.355 4.527 0.000 0.000 0.314 33 F C -2.852 172.867 175.800 -0.135 0.000 1.075 33 F CA -3.538 54.523 58.000 0.102 0.000 0.945 33 F CB 1.323 40.378 39.000 0.091 0.000 1.310 33 F HN -0.231 nan 8.300 nan 0.000 0.467 34 P HA 0.192 nan 4.420 nan 0.000 0.279 34 P C -0.585 176.767 177.300 0.086 0.000 1.252 34 P CA -0.101 62.932 63.100 -0.112 0.000 0.811 34 P CB 1.527 33.223 31.700 -0.006 0.000 1.035 35 D N -0.224 120.178 120.400 0.003 0.000 2.234 35 D HA -0.008 4.632 4.640 0.000 0.000 0.205 35 D C 0.487 176.841 176.300 0.090 0.000 0.962 35 D CA 1.308 55.351 54.000 0.072 0.000 0.855 35 D CB 0.343 41.157 40.800 0.023 0.000 0.951 35 D HN 0.502 nan 8.370 nan 0.000 0.500 36 E N 0.379 120.627 120.200 0.080 0.000 2.232 36 E HA 0.209 4.559 4.350 0.000 0.000 0.264 36 E C -0.486 176.186 176.600 0.119 0.000 0.973 36 E CA -0.811 55.648 56.400 0.099 0.000 0.849 36 E CB 1.498 31.261 29.700 0.104 0.000 1.198 36 E HN -0.096 nan 8.360 nan 0.000 0.407 37 D N -0.037 120.433 120.400 0.117 0.000 2.411 37 D HA 0.227 4.867 4.640 0.000 0.000 0.251 37 D C 0.280 176.654 176.300 0.124 0.000 1.201 37 D CA -0.112 53.926 54.000 0.063 0.000 0.996 37 D CB 1.008 41.825 40.800 0.029 0.000 1.101 37 D HN 0.488 nan 8.370 nan 0.000 0.504 38 G N -0.307 108.430 108.800 -0.106 0.000 2.494 38 G HA2 0.336 4.296 3.960 0.000 0.000 0.270 38 G HA3 0.336 4.296 3.960 0.000 0.000 0.270 38 G C -2.459 172.037 174.900 -0.672 0.000 1.423 38 G CA -0.767 44.098 45.100 -0.392 0.000 1.055 38 G HN 0.260 nan 8.290 nan 0.000 0.536 39 P HA 0.148 nan 4.420 nan 0.000 0.264 39 P C -1.902 175.145 177.300 -0.422 0.000 1.193 39 P CA -0.863 61.593 63.100 -1.073 0.000 0.763 39 P CB 0.785 31.891 31.700 -0.989 0.000 0.810 40 P HA -0.214 nan 4.420 nan 0.000 0.216 40 P C 1.262 178.515 177.300 -0.079 0.000 1.150 40 P CA 1.786 64.837 63.100 -0.081 0.000 0.843 40 P CB -0.060 31.634 31.700 -0.009 0.000 0.787 41 K N -1.234 119.100 120.400 -0.110 0.000 2.217 41 K HA -0.026 4.294 4.320 0.000 0.000 0.202 41 K C 2.015 178.568 176.600 -0.077 0.000 1.051 41 K CA 0.917 57.158 56.287 -0.076 0.000 0.952 41 K CB -0.659 31.797 32.500 -0.073 0.000 0.736 41 K HN 0.288 nan 8.250 nan 0.000 0.453 42 M N 0.356 119.870 119.600 -0.144 0.000 2.156 42 M HA -0.148 4.332 4.480 0.000 0.000 0.264 42 M C 1.651 178.027 176.300 0.125 0.000 1.067 42 M CA 1.208 56.458 55.300 -0.084 0.000 1.131 42 M CB 0.038 32.478 32.600 -0.267 0.000 1.368 42 M HN -0.053 nan 8.290 nan 0.000 0.416 43 L N 0.709 121.985 121.223 0.089 0.000 2.012 43 L HA -0.222 4.118 4.340 0.000 0.000 0.210 43 L C 2.565 179.532 176.870 0.161 0.000 1.073 43 L CA 1.832 56.809 54.840 0.229 0.000 0.748 43 L CB -1.197 40.935 42.059 0.122 0.000 0.891 43 L HN 0.386 nan 8.230 nan 0.000 0.431 44 Q N -0.580 119.264 119.800 0.073 0.000 2.124 44 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 44 Q C 2.207 178.226 176.000 0.032 0.000 0.977 44 Q CA 1.795 57.624 55.803 0.044 0.000 0.850 44 Q CB -0.285 28.463 28.738 0.018 0.000 0.901 44 Q HN 0.458 nan 8.270 nan 0.000 0.429 45 A N 0.059 122.898 122.820 0.032 0.000 1.930 45 A HA -0.009 4.311 4.320 0.000 0.000 0.217 45 A C 2.254 179.838 177.584 -0.001 0.000 1.175 45 A CA 1.669 53.712 52.037 0.009 0.000 0.627 45 A CB -1.042 17.960 19.000 0.003 0.000 0.815 45 A HN 0.496 nan 8.150 nan 0.000 0.443 46 A N -0.449 122.393 122.820 0.037 0.000 1.877 46 A HA -0.211 4.109 4.320 0.000 0.000 0.216 46 A C 2.120 179.655 177.584 -0.082 0.000 1.186 46 A CA 1.671 53.669 52.037 -0.063 0.000 0.620 46 A CB -0.613 18.318 19.000 -0.116 0.000 0.822 46 A HN 0.645 nan 8.150 nan 0.000 0.443 47 Q N -0.300 119.493 119.800 -0.011 0.000 2.061 47 Q HA -0.203 4.137 4.340 0.000 0.000 0.204 47 Q C 1.589 177.564 176.000 -0.042 0.000 0.984 47 Q CA 1.536 57.326 55.803 -0.021 0.000 0.846 47 Q CB -0.320 28.427 28.738 0.016 0.000 0.902 47 Q HN 0.580 nan 8.270 nan 0.000 0.421 48 D N 0.506 120.887 120.400 -0.032 0.000 2.149 48 D HA -0.159 4.481 4.640 0.000 0.000 0.198 48 D C 1.766 178.030 176.300 -0.061 0.000 0.990 48 D CA 1.423 55.400 54.000 -0.039 0.000 0.839 48 D CB -0.245 40.538 40.800 -0.028 0.000 0.948 48 D HN 0.304 nan 8.370 nan 0.000 0.460 49 A N 0.552 123.322 122.820 -0.083 0.000 1.898 49 A HA -0.116 4.204 4.320 0.000 0.000 0.216 49 A C 2.382 179.887 177.584 -0.132 0.000 1.181 49 A CA 0.817 52.788 52.037 -0.111 0.000 0.620 49 A CB -0.674 18.239 19.000 -0.145 0.000 0.819 49 A HN 0.185 nan 8.150 nan 0.000 0.442 50 I N -0.138 120.341 120.570 -0.151 0.000 2.163 50 I HA -0.293 3.877 4.170 0.000 0.000 0.243 50 I C 2.891 178.946 176.117 -0.103 0.000 1.085 50 I CA 1.209 62.419 61.300 -0.151 0.000 1.347 50 I CB -0.268 37.641 38.000 -0.152 0.000 1.044 50 I HN 0.347 nan 8.210 nan 0.000 0.408 51 A N 0.413 123.186 122.820 -0.079 0.000 2.067 51 A HA -0.031 4.289 4.320 0.000 0.000 0.219 51 A C 2.211 179.761 177.584 -0.057 0.000 1.158 51 A CA 1.573 53.575 52.037 -0.059 0.000 0.661 51 A CB -0.977 17.997 19.000 -0.043 0.000 0.801 51 A HN 0.485 nan 8.150 nan 0.000 0.452 52 G N -2.216 106.545 108.800 -0.064 0.000 3.141 52 G HA2 0.387 4.347 3.960 0.000 0.000 0.218 52 G HA3 0.387 4.347 3.960 0.000 0.000 0.218 52 G C 1.039 175.901 174.900 -0.064 0.000 1.170 52 G CA 0.449 45.515 45.100 -0.058 0.000 0.769 52 G HN 1.557 nan 8.290 nan 0.000 0.546 53 G N -0.853 107.901 108.800 -0.076 0.000 2.175 53 G HA2 -0.265 3.695 3.960 0.000 0.000 0.244 53 G HA3 -0.265 3.695 3.960 0.000 0.000 0.244 53 G C 0.442 175.286 174.900 -0.093 0.000 0.982 53 G CA 0.076 45.129 45.100 -0.079 0.000 0.641 53 G HN 0.705 nan 8.290 nan 0.000 0.527 54 V N 1.742 121.591 119.914 -0.109 0.000 1.984 54 V HA 0.233 4.353 4.120 0.000 0.000 0.272 54 V C 0.921 176.915 176.094 -0.167 0.000 1.706 54 V CA 0.490 62.716 62.300 -0.123 0.000 1.644 54 V CB -0.096 31.654 31.823 -0.121 0.000 1.509 54 V HN 0.418 nan 8.190 nan 0.000 0.511 55 N N 0.761 119.368 118.700 -0.155 0.000 2.159 55 N HA 0.141 4.881 4.740 0.000 0.000 0.217 55 N C 0.391 175.787 175.510 -0.189 0.000 1.223 55 N CA -0.092 52.847 53.050 -0.185 0.000 0.896 55 N CB 1.120 39.509 38.487 -0.164 0.000 1.064 55 N HN 0.452 nan 8.380 nan 0.000 0.518 56 Q N -0.062 119.640 119.800 -0.164 0.000 2.333 56 Q HA 0.320 4.661 4.340 0.000 0.000 0.266 56 Q C -0.433 175.494 176.000 -0.121 0.000 1.053 56 Q CA -0.752 54.929 55.803 -0.204 0.000 0.890 56 Q CB 0.412 29.059 28.738 -0.153 0.000 1.337 56 Q HN 0.064 nan 8.270 nan 0.000 0.474 57 Y N 1.285 121.582 120.300 -0.004 0.000 2.865 57 Y HA -0.006 4.544 4.550 -0.000 0.000 0.338 57 Y C -1.595 174.287 175.900 -0.030 0.000 1.269 57 Y CA -0.558 57.548 58.100 0.010 0.000 1.585 57 Y CB -1.004 37.540 38.460 0.140 0.000 1.224 57 Y HN 0.278 nan 8.280 nan 0.000 0.554 58 P HA 0.228 nan 4.420 nan 0.000 0.279 58 P C -2.555 174.731 177.300 -0.024 0.000 1.282 58 P CA -1.637 61.465 63.100 0.003 0.000 0.788 58 P CB 0.073 31.749 31.700 -0.039 0.000 1.139 59 P HA 0.002 nan 4.420 nan 0.000 0.267 59 P C 1.297 178.517 177.300 -0.134 0.000 1.200 59 P CA 0.468 63.546 63.100 -0.037 0.000 0.772 59 P CB 0.089 31.774 31.700 -0.025 0.000 0.855 60 G N 3.876 112.599 108.800 -0.129 0.000 2.547 60 G HA2 -0.218 3.742 3.960 0.000 0.000 0.221 60 G HA3 -0.218 3.742 3.960 0.000 0.000 0.221 60 G C -0.881 173.898 174.900 -0.200 0.000 1.140 60 G CA 0.878 45.831 45.100 -0.245 0.000 0.760 60 G HN 0.516 nan 8.290 nan 0.000 0.583 61 P HA 0.271 nan 4.420 nan 0.000 0.262 61 P C 0.604 177.865 177.300 -0.065 0.000 1.304 61 P CA 0.993 64.047 63.100 -0.078 0.000 0.859 61 P CB 0.307 31.979 31.700 -0.047 0.000 1.310 62 G N 0.458 109.211 108.800 -0.077 0.000 2.587 62 G HA2 0.009 3.969 3.960 0.000 0.000 0.686 62 G HA3 0.009 3.969 3.960 0.000 0.000 0.686 62 G C -0.405 174.468 174.900 -0.046 0.000 1.236 62 G CA -0.374 44.696 45.100 -0.050 0.000 0.820 62 G HN 0.311 nan 8.290 nan 0.000 0.645 63 S N 0.398 116.075 115.700 -0.038 0.000 2.584 63 S HA 0.610 5.080 4.470 0.000 0.000 0.270 63 S C 1.851 176.427 174.600 -0.040 0.000 1.346 63 S CA 0.750 58.928 58.200 -0.037 0.000 1.018 63 S CB 1.591 64.770 63.200 -0.035 0.000 0.899 63 S HN 2.336 nan 8.310 nan 0.000 0.542 64 A N 2.378 125.177 122.820 -0.035 0.000 1.898 64 A HA 0.130 4.450 4.320 0.000 0.000 0.216 64 A C -0.354 177.203 177.584 -0.045 0.000 1.181 64 A CA 1.193 53.208 52.037 -0.037 0.000 0.620 64 A CB -2.052 16.932 19.000 -0.027 0.000 0.819 64 A HN 0.740 nan 8.150 nan 0.000 0.442 65 P HA -0.137 nan 4.420 nan 0.000 0.218 65 P C 1.585 178.843 177.300 -0.071 0.000 1.148 65 P CA 0.787 63.856 63.100 -0.051 0.000 0.822 65 P CB -0.008 31.665 31.700 -0.045 0.000 0.784 66 L N -0.358 120.822 121.223 -0.073 0.000 2.044 66 L HA -0.043 4.298 4.340 0.000 0.000 0.205 66 L C 2.262 179.039 176.870 -0.155 0.000 1.075 66 L CA 1.788 56.566 54.840 -0.103 0.000 0.747 66 L CB -0.990 41.031 42.059 -0.064 0.000 0.903 66 L HN -0.229 nan 8.230 nan 0.000 0.435 67 R N -0.826 119.603 120.500 -0.118 0.000 2.096 67 R HA -0.123 4.218 4.340 0.000 0.000 0.235 67 R C 2.394 178.619 176.300 -0.125 0.000 1.127 67 R CA 1.516 57.538 56.100 -0.130 0.000 0.968 67 R CB -0.271 29.982 30.300 -0.079 0.000 0.861 67 R HN 0.381 nan 8.270 nan 0.000 0.440 68 R N -0.070 120.375 120.500 -0.092 0.000 2.081 68 R HA -0.075 4.265 4.340 0.000 0.000 0.235 68 R C 2.271 178.513 176.300 -0.097 0.000 1.131 68 R CA 1.382 57.438 56.100 -0.073 0.000 0.960 68 R CB -0.254 30.014 30.300 -0.054 0.000 0.856 68 R HN 0.200 nan 8.270 nan 0.000 0.436 69 A N 0.936 123.679 122.820 -0.128 0.000 1.930 69 A HA -0.107 4.213 4.320 0.000 0.000 0.217 69 A C 2.093 179.548 177.584 -0.214 0.000 1.175 69 A CA 1.038 52.989 52.037 -0.145 0.000 0.627 69 A CB -0.351 18.564 19.000 -0.141 0.000 0.815 69 A HN 0.168 nan 8.150 nan 0.000 0.443 70 I N -0.214 120.155 120.570 -0.336 0.000 2.179 70 I HA -0.272 3.898 4.170 0.000 0.000 0.242 70 I C 2.955 178.943 176.117 -0.215 0.000 1.088 70 I CA 1.124 62.127 61.300 -0.495 0.000 1.357 70 I CB -0.266 37.247 38.000 -0.812 0.000 1.051 70 I HN 0.342 nan 8.210 nan 0.000 0.409 71 A N 0.564 123.314 122.820 -0.117 0.000 1.933 71 A HA -0.134 4.186 4.320 0.000 0.000 0.218 71 A C 2.519 180.113 177.584 0.017 0.000 1.175 71 A CA 1.744 53.798 52.037 0.029 0.000 0.628 71 A CB -0.829 18.199 19.000 0.048 0.000 0.814 71 A HN 0.428 nan 8.150 nan 0.000 0.444 72 A N -0.944 121.851 122.820 -0.042 0.000 1.933 72 A HA -0.205 4.115 4.320 0.000 0.000 0.218 72 A C 2.211 179.746 177.584 -0.080 0.000 1.175 72 A CA 1.774 53.782 52.037 -0.048 0.000 0.628 72 A CB -0.462 18.504 19.000 -0.057 0.000 0.814 72 A HN 0.578 nan 8.150 nan 0.000 0.444 73 Q N -0.495 119.231 119.800 -0.123 0.000 2.083 73 Q HA -0.126 4.214 4.340 0.000 0.000 0.198 73 Q C 2.127 178.020 176.000 -0.179 0.000 0.969 73 Q CA 0.978 56.630 55.803 -0.251 0.000 0.838 73 Q CB -0.267 28.346 28.738 -0.209 0.000 0.900 73 Q HN 0.534 nan 8.270 nan 0.000 0.436 74 R N 0.443 120.982 120.500 0.064 0.000 2.092 74 R HA -0.077 4.263 4.340 0.000 0.000 0.231 74 R C 2.404 178.850 176.300 0.244 0.000 1.119 74 R CA 1.200 57.490 56.100 0.317 0.000 0.970 74 R CB -0.398 30.176 30.300 0.457 0.000 0.864 74 R HN 0.267 nan 8.270 nan 0.000 0.440 75 R N 0.749 121.314 120.500 0.109 0.000 2.073 75 R HA -0.120 4.220 4.340 0.000 0.000 0.234 75 R C 2.349 178.663 176.300 0.024 0.000 1.134 75 R CA 1.703 57.837 56.100 0.057 0.000 0.952 75 R CB -0.192 30.120 30.300 0.021 0.000 0.850 75 R HN 0.028 nan 8.270 nan 0.000 0.433 76 R N -0.979 119.499 120.500 -0.037 0.000 2.096 76 R HA -0.139 4.201 4.340 0.000 0.000 0.235 76 R C 1.652 177.969 176.300 0.029 0.000 1.127 76 R CA 2.020 58.103 56.100 -0.028 0.000 0.968 76 R CB -0.110 30.140 30.300 -0.082 0.000 0.861 76 R HN 0.548 nan 8.270 nan 0.000 0.440 77 H N -2.591 116.339 119.070 -0.233 0.000 2.520 77 H HA 0.058 4.614 4.556 0.000 0.000 0.279 77 H C 0.613 175.458 175.328 -0.805 0.000 0.990 77 H CA 0.807 56.485 56.048 -0.616 0.000 1.288 77 H CB 0.493 29.683 29.762 -0.954 0.000 1.446 77 H HN 0.206 nan 8.280 nan 0.000 0.538 78 F N -1.609 118.458 119.950 0.195 0.000 2.817 78 F HA 0.304 4.832 4.527 0.000 0.000 0.333 78 F C 1.635 177.466 175.800 0.051 0.000 1.085 78 F CA 0.287 58.360 58.000 0.122 0.000 1.170 78 F CB 1.292 40.378 39.000 0.143 0.000 1.066 78 F HN 0.119 nan 8.300 nan 0.000 0.564 79 G N 1.448 110.337 108.800 0.147 0.000 2.168 79 G HA2 -0.291 3.669 3.960 0.000 0.000 0.263 79 G HA3 -0.291 3.669 3.960 0.000 0.000 0.263 79 G C 0.123 175.044 174.900 0.035 0.000 0.977 79 G CA 0.358 45.500 45.100 0.069 0.000 0.659 79 G HN 0.332 nan 8.290 nan 0.000 0.533 80 V N 0.708 120.657 119.914 0.059 0.000 2.583 80 V HA 0.571 4.691 4.120 0.000 0.000 0.287 80 V C -0.173 175.821 176.094 -0.166 0.000 1.051 80 V CA -0.026 62.218 62.300 -0.094 0.000 1.010 80 V CB 1.696 33.443 31.823 -0.126 0.000 0.988 80 V HN 0.298 nan 8.190 nan 0.000 0.478 81 D N 5.589 125.836 120.400 -0.254 0.000 2.427 81 D HA 0.330 4.970 4.640 0.000 0.000 0.226 81 D C -1.131 175.001 176.300 -0.279 0.000 1.076 81 D CA 0.021 53.914 54.000 -0.178 0.000 0.849 81 D CB 0.419 41.161 40.800 -0.096 0.000 1.052 81 D HN 0.507 nan 8.370 nan 0.000 0.515 82 Y N 1.486 121.799 120.300 0.021 0.000 2.387 82 Y HA 0.242 4.792 4.550 0.000 0.000 0.336 82 Y C 0.653 176.553 175.900 -0.000 0.000 1.067 82 Y CA -1.121 56.988 58.100 0.014 0.000 1.114 82 Y CB 1.279 39.750 38.460 0.018 0.000 1.208 82 Y HN 0.257 nan 8.280 nan 0.000 0.458 83 D N 4.908 125.414 120.400 0.177 0.000 2.336 83 D HA 0.095 4.735 4.640 0.000 0.000 0.249 83 D C -1.781 174.562 176.300 0.072 0.000 1.213 83 D CA -2.303 51.752 54.000 0.091 0.000 0.870 83 D CB 1.455 42.295 40.800 0.065 0.000 1.076 83 D HN 0.244 nan 8.370 nan 0.000 0.483 84 P HA -0.107 nan 4.420 nan 0.000 0.226 84 P C 1.024 178.320 177.300 -0.006 0.000 1.153 84 P CA 0.693 63.794 63.100 0.002 0.000 0.777 84 P CB 0.470 32.160 31.700 -0.017 0.000 0.794 85 E N 0.268 120.470 120.200 0.004 0.000 2.112 85 E HA -0.089 4.261 4.350 0.000 0.000 0.190 85 E C 1.362 177.963 176.600 0.002 0.000 0.979 85 E CA 1.784 58.184 56.400 -0.000 0.000 0.814 85 E CB 0.114 29.816 29.700 0.004 0.000 0.762 85 E HN 0.267 nan 8.360 nan 0.000 0.460 86 T N -3.737 110.825 114.554 0.014 0.000 2.975 86 T HA 0.215 4.565 4.350 0.000 0.000 0.261 86 T C 1.082 175.794 174.700 0.021 0.000 0.984 86 T CA -0.351 61.758 62.100 0.016 0.000 0.911 86 T CB 0.283 69.164 68.868 0.022 0.000 1.127 86 T HN 0.012 nan 8.240 nan 0.000 0.514 87 E N 0.728 120.947 120.200 0.032 0.000 2.583 87 E HA 0.356 4.706 4.350 0.000 0.000 0.213 87 E C -0.804 175.764 176.600 -0.054 0.000 0.989 87 E CA -0.121 56.304 56.400 0.041 0.000 0.991 87 E CB 1.591 31.389 29.700 0.163 0.000 1.040 87 E HN 0.273 nan 8.360 nan 0.000 0.481 88 V N 2.007 121.888 119.914 -0.054 0.000 2.577 88 V HA 0.361 4.482 4.120 0.000 0.000 0.303 88 V C -1.093 174.974 176.094 -0.044 0.000 1.042 88 V CA -0.938 61.308 62.300 -0.090 0.000 0.872 88 V CB 2.113 33.871 31.823 -0.108 0.000 0.998 88 V HN 0.045 nan 8.190 nan 0.000 0.423 89 L N 5.903 127.116 121.223 -0.016 0.000 2.376 89 L HA 0.696 5.036 4.340 0.000 0.000 0.275 89 L C -0.483 176.423 176.870 0.060 0.000 0.987 89 L CA -0.156 54.685 54.840 0.002 0.000 0.828 89 L CB 1.982 44.035 42.059 -0.009 0.000 1.249 89 L HN 0.452 nan 8.230 nan 0.000 0.409 90 V N 4.219 124.164 119.914 0.052 0.000 2.555 90 V HA 0.550 4.670 4.120 0.000 0.000 0.286 90 V C 0.660 176.792 176.094 0.063 0.000 1.044 90 V CA 0.264 62.631 62.300 0.110 0.000 1.026 90 V CB 0.994 32.861 31.823 0.073 0.000 0.981 90 V HN 0.966 nan 8.190 nan 0.000 0.480 91 T N 1.352 115.958 114.554 0.088 0.000 2.858 91 T HA 0.559 4.909 4.350 0.000 0.000 0.285 91 T C -0.406 174.321 174.700 0.044 0.000 1.052 91 T CA -0.776 61.343 62.100 0.032 0.000 1.009 91 T CB 1.679 70.553 68.868 0.010 0.000 1.241 91 T HN 0.137 nan 8.240 nan 0.000 0.542 92 V N 2.105 122.035 119.914 0.027 0.000 2.153 92 V HA 0.559 4.679 4.120 0.000 0.000 0.250 92 V C 1.282 177.390 176.094 0.023 0.000 1.334 92 V CA 0.796 63.122 62.300 0.043 0.000 1.249 92 V CB -1.069 30.780 31.823 0.044 0.000 1.371 92 V HN 1.474 nan 8.190 nan 0.000 0.498 93 G N 3.690 112.497 108.800 0.011 0.000 2.829 93 G HA2 0.054 4.014 3.960 0.000 0.000 0.628 93 G HA3 0.054 4.014 3.960 0.000 0.000 0.628 93 G C 0.769 175.605 174.900 -0.107 0.000 1.412 93 G CA -0.127 44.941 45.100 -0.052 0.000 0.864 93 G HN 1.072 nan 8.290 nan 0.000 0.544 94 A N -0.927 121.782 122.820 -0.186 0.000 2.019 94 A HA 0.113 4.433 4.320 0.000 0.000 0.219 94 A C 2.603 180.128 177.584 -0.098 0.000 1.164 94 A CA 2.918 54.835 52.037 -0.201 0.000 0.644 94 A CB -0.781 18.050 19.000 -0.281 0.000 0.805 94 A HN 1.541 nan 8.150 nan 0.000 0.449 95 T N -0.539 113.985 114.554 -0.051 0.000 2.746 95 T HA -0.161 4.190 4.350 0.000 0.000 0.267 95 T C 1.845 176.556 174.700 0.017 0.000 1.039 95 T CA 1.562 63.676 62.100 0.024 0.000 1.142 95 T CB -0.158 68.742 68.868 0.053 0.000 0.866 95 T HN 0.738 nan 8.240 nan 0.000 0.444 96 E N 0.689 120.889 120.200 -0.001 0.000 2.112 96 E HA -0.011 4.339 4.350 0.000 0.000 0.190 96 E C 2.447 179.040 176.600 -0.012 0.000 0.979 96 E CA 0.685 57.086 56.400 0.002 0.000 0.814 96 E CB -0.167 29.537 29.700 0.007 0.000 0.762 96 E HN 0.442 nan 8.360 nan 0.000 0.460 97 A N 1.449 124.251 122.820 -0.030 0.000 1.892 97 A HA -0.219 4.101 4.320 0.000 0.000 0.218 97 A C 2.132 179.692 177.584 -0.041 0.000 1.188 97 A CA 1.631 53.643 52.037 -0.041 0.000 0.631 97 A CB -0.749 18.208 19.000 -0.072 0.000 0.822 97 A HN 0.325 nan 8.150 nan 0.000 0.447 98 I N -0.324 120.225 120.570 -0.036 0.000 2.099 98 I HA -0.312 3.859 4.170 0.000 0.000 0.239 98 I C 3.025 179.129 176.117 -0.022 0.000 1.066 98 I CA 1.295 62.578 61.300 -0.030 0.000 1.324 98 I CB -0.452 37.571 38.000 0.038 0.000 1.037 98 I HN 0.362 nan 8.210 nan 0.000 0.401 99 A N 0.597 123.416 122.820 -0.001 0.000 1.883 99 A HA -0.213 4.107 4.320 0.000 0.000 0.217 99 A C 2.492 180.068 177.584 -0.013 0.000 1.186 99 A CA 2.181 54.215 52.037 -0.005 0.000 0.624 99 A CB -1.005 17.998 19.000 0.006 0.000 0.822 99 A HN 0.468 nan 8.150 nan 0.000 0.444 100 A N -0.576 122.238 122.820 -0.011 0.000 1.968 100 A HA 0.278 4.598 4.320 0.000 0.000 0.217 100 A C 2.443 180.017 177.584 -0.017 0.000 1.169 100 A CA 1.768 53.800 52.037 -0.008 0.000 0.638 100 A CB -0.819 18.175 19.000 -0.011 0.000 0.812 100 A HN 0.997 nan 8.150 nan 0.000 0.446 101 A N -0.507 122.295 122.820 -0.029 0.000 1.898 101 A HA 0.051 4.371 4.320 0.000 0.000 0.216 101 A C 2.198 179.757 177.584 -0.041 0.000 1.181 101 A CA 1.705 53.720 52.037 -0.037 0.000 0.620 101 A CB -0.777 18.192 19.000 -0.051 0.000 0.819 101 A HN 0.340 nan 8.150 nan 0.000 0.442 102 V N -0.032 119.852 119.914 -0.050 0.000 2.323 102 V HA -0.202 3.918 4.120 0.000 0.000 0.244 102 V C 2.542 178.611 176.094 -0.041 0.000 1.041 102 V CA 1.789 64.056 62.300 -0.056 0.000 1.025 102 V CB -0.756 31.023 31.823 -0.072 0.000 0.656 102 V HN 0.540 nan 8.190 nan 0.000 0.451 103 L N 0.518 121.724 121.223 -0.028 0.000 2.093 103 L HA -0.063 4.277 4.340 0.000 0.000 0.208 103 L C 2.534 179.401 176.870 -0.005 0.000 1.085 103 L CA 1.725 56.555 54.840 -0.015 0.000 0.755 103 L CB -0.915 41.144 42.059 -0.000 0.000 0.904 103 L HN 0.472 nan 8.230 nan 0.000 0.435 104 G N -0.790 108.009 108.800 -0.002 0.000 2.511 104 G HA2 -0.046 3.914 3.960 0.000 0.000 0.217 104 G HA3 -0.046 3.914 3.960 0.000 0.000 0.217 104 G C 1.431 176.329 174.900 -0.003 0.000 1.133 104 G CA 0.330 45.433 45.100 0.005 0.000 0.792 104 G HN 0.300 nan 8.290 nan 0.000 0.539 105 L N -0.291 120.924 121.223 -0.014 0.000 2.840 105 L HA 0.305 4.646 4.340 0.000 0.000 0.249 105 L C -0.292 176.565 176.870 -0.022 0.000 1.119 105 L CA -0.028 54.802 54.840 -0.016 0.000 0.930 105 L CB 1.228 43.275 42.059 -0.020 0.000 1.295 105 L HN -0.134 nan 8.230 nan 0.000 0.534 106 V N 1.056 120.952 119.914 -0.030 0.000 2.384 106 V HA 0.284 4.404 4.120 0.000 0.000 0.287 106 V C 0.037 176.107 176.094 -0.039 0.000 1.020 106 V CA -0.790 61.488 62.300 -0.037 0.000 0.850 106 V CB 1.729 33.521 31.823 -0.051 0.000 0.987 106 V HN 0.053 nan 8.190 nan 0.000 0.436 107 E N 5.192 125.371 120.200 -0.034 0.000 2.354 107 E HA 0.275 4.625 4.350 0.000 0.000 0.269 107 E C -2.423 174.145 176.600 -0.054 0.000 1.036 107 E CA -1.942 54.438 56.400 -0.034 0.000 0.876 107 E CB 0.942 30.629 29.700 -0.022 0.000 1.009 107 E HN 0.391 nan 8.360 nan 0.000 0.416 108 P HA -0.067 nan 4.420 nan 0.000 0.263 108 P C 0.760 178.006 177.300 -0.090 0.000 1.175 108 P CA 1.272 64.318 63.100 -0.090 0.000 0.761 108 P CB 0.390 32.054 31.700 -0.060 0.000 0.794 109 G N 1.585 110.284 108.800 -0.169 0.000 2.268 109 G HA2 -0.251 3.709 3.960 0.000 0.000 0.240 109 G HA3 -0.251 3.709 3.960 0.000 0.000 0.240 109 G C 0.457 175.356 174.900 -0.002 0.000 1.010 109 G CA 0.128 45.186 45.100 -0.071 0.000 0.618 109 G HN 0.594 nan 8.290 nan 0.000 0.516 110 S N 1.127 116.801 115.700 -0.042 0.000 2.573 110 S HA 0.411 4.881 4.470 0.000 0.000 0.277 110 S C 0.301 174.916 174.600 0.024 0.000 1.346 110 S CA 0.087 58.284 58.200 -0.005 0.000 1.034 110 S CB 1.145 64.328 63.200 -0.028 0.000 0.879 110 S HN 0.518 nan 8.310 nan 0.000 0.528 111 E N 0.644 120.877 120.200 0.055 0.000 2.266 111 E HA 0.442 4.792 4.350 0.000 0.000 0.277 111 E C -1.158 175.451 176.600 0.015 0.000 1.018 111 E CA -0.552 55.886 56.400 0.065 0.000 0.840 111 E CB 1.258 30.998 29.700 0.067 0.000 1.082 111 E HN 0.238 nan 8.360 nan 0.000 0.395 112 V N 4.445 124.360 119.914 0.003 0.000 2.444 112 V HA 0.227 4.347 4.120 0.000 0.000 0.294 112 V C -0.165 175.916 176.094 -0.022 0.000 1.022 112 V CA -0.732 61.551 62.300 -0.029 0.000 0.850 112 V CB 1.156 32.941 31.823 -0.063 0.000 0.992 112 V HN 0.566 nan 8.190 nan 0.000 0.426 113 L N 6.128 127.339 121.223 -0.020 0.000 2.410 113 L HA 0.427 4.768 4.340 0.000 0.000 0.273 113 L C -0.412 176.449 176.870 -0.014 0.000 1.152 113 L CA 0.224 55.061 54.840 -0.006 0.000 0.855 113 L CB 0.428 42.485 42.059 -0.003 0.000 1.129 113 L HN 0.435 nan 8.230 nan 0.000 0.463 114 L N 4.119 125.358 121.223 0.027 0.000 2.341 114 L HA 0.558 4.898 4.340 0.000 0.000 0.267 114 L C -0.533 176.445 176.870 0.179 0.000 1.009 114 L CA -0.877 54.014 54.840 0.084 0.000 0.819 114 L CB 2.485 44.562 42.059 0.030 0.000 1.323 114 L HN 0.365 nan 8.230 nan 0.000 0.425 115 I N 1.798 122.507 120.570 0.231 0.000 2.321 115 I HA 0.304 4.474 4.170 0.000 0.000 0.291 115 I C 0.064 176.317 176.117 0.227 0.000 0.998 115 I CA -0.098 61.297 61.300 0.158 0.000 1.227 115 I CB 1.461 39.502 38.000 0.067 0.000 1.368 115 I HN 0.715 nan 8.210 nan 0.000 0.466 116 E N 8.676 128.886 120.200 0.017 0.000 2.204 116 E HA 0.452 4.802 4.350 0.000 0.000 0.276 116 E C -2.425 173.830 176.600 -0.574 0.000 0.974 116 E CA -2.009 54.211 56.400 -0.300 0.000 0.815 116 E CB 1.928 31.410 29.700 -0.363 0.000 1.119 116 E HN 0.257 nan 8.360 nan 0.000 0.393 117 P HA 0.088 nan 4.420 nan 0.000 0.271 117 P C -1.031 176.112 177.300 -0.261 0.000 1.218 117 P CA 0.092 62.795 63.100 -0.662 0.000 0.780 117 P CB 0.187 31.537 31.700 -0.583 0.000 0.901 118 F N -0.251 119.724 119.950 0.043 0.000 2.593 118 F HA 0.511 5.038 4.527 -0.000 0.000 0.320 118 F C -0.173 175.596 175.800 -0.051 0.000 1.060 118 F CA -2.306 55.731 58.000 0.063 0.000 0.940 118 F CB -0.142 38.951 39.000 0.154 0.000 1.268 118 F HN 0.194 nan 8.300 nan 0.000 0.475 119 Y N 1.869 122.016 120.300 -0.256 0.000 2.683 119 Y HA 0.043 4.593 4.550 0.001 0.000 0.340 119 Y C 1.641 177.293 175.900 -0.413 0.000 1.245 119 Y CA 0.284 58.089 58.100 -0.492 0.000 1.485 119 Y CB 0.391 38.264 38.460 -0.979 0.000 1.328 119 Y HN 0.849 nan 8.280 nan 0.000 0.603 120 D N 1.260 121.020 120.400 -1.066 0.000 2.149 120 D HA -0.212 4.428 4.640 0.000 0.000 0.198 120 D C 2.071 178.051 176.300 -0.533 0.000 0.990 120 D CA 2.073 55.649 54.000 -0.707 0.000 0.839 120 D CB -0.021 40.205 40.800 -0.957 0.000 0.948 120 D HN 0.547 nan 8.370 nan 0.000 0.460 121 S N -1.308 114.040 115.700 -0.587 0.000 2.496 121 S HA -0.103 4.367 4.470 0.000 0.000 0.224 121 S C 1.772 176.355 174.600 -0.029 0.000 0.996 121 S CA 0.058 58.143 58.200 -0.191 0.000 0.927 121 S CB -0.547 62.671 63.200 0.031 0.000 0.774 121 S HN 0.195 nan 8.310 nan 0.000 0.524 122 Y N 2.803 123.019 120.300 -0.139 0.000 2.114 122 Y HA 0.008 4.558 4.550 0.000 0.000 0.284 122 Y C 3.083 178.770 175.900 -0.354 0.000 1.143 122 Y CA 0.345 58.324 58.100 -0.202 0.000 1.135 122 Y CB -1.413 36.931 38.460 -0.193 0.000 0.980 122 Y HN 0.291 nan 8.280 nan 0.000 0.499 123 S N 0.851 116.336 115.700 -0.358 0.000 2.348 123 S HA -0.116 4.354 4.470 0.000 0.000 0.221 123 S C -0.244 173.954 174.600 -0.670 0.000 1.033 123 S CA 1.726 59.625 58.200 -0.502 0.000 1.010 123 S CB -1.490 61.414 63.200 -0.493 0.000 0.891 123 S HN 0.375 nan 8.310 nan 0.000 0.442 124 P HA 0.009 nan 4.420 nan 0.000 0.218 124 P C 1.500 178.607 177.300 -0.322 0.000 1.149 124 P CA 0.821 63.447 63.100 -0.790 0.000 0.817 124 P CB -0.164 31.191 31.700 -0.576 0.000 0.785 125 V N 0.227 120.008 119.914 -0.221 0.000 2.358 125 V HA -0.176 3.944 4.120 0.000 0.000 0.246 125 V C 2.816 178.839 176.094 -0.118 0.000 1.047 125 V CA 1.543 63.773 62.300 -0.117 0.000 1.035 125 V CB -1.027 30.763 31.823 -0.055 0.000 0.658 125 V HN -0.068 nan 8.190 nan 0.000 0.452 126 V N 0.311 120.139 119.914 -0.143 0.000 2.332 126 V HA -0.289 3.831 4.120 0.000 0.000 0.248 126 V C 2.658 178.685 176.094 -0.113 0.000 1.055 126 V CA 2.134 64.359 62.300 -0.125 0.000 1.038 126 V CB -1.095 30.650 31.823 -0.129 0.000 0.651 126 V HN 0.576 nan 8.190 nan 0.000 0.450 127 A N -0.914 121.834 122.820 -0.119 0.000 1.898 127 A HA -0.200 4.120 4.320 0.000 0.000 0.216 127 A C 2.244 179.799 177.584 -0.048 0.000 1.181 127 A CA 1.994 53.999 52.037 -0.052 0.000 0.620 127 A CB -0.476 18.540 19.000 0.026 0.000 0.819 127 A HN 0.470 nan 8.150 nan 0.000 0.442 128 M N -0.490 119.074 119.600 -0.060 0.000 2.202 128 M HA -0.181 4.299 4.480 0.000 0.000 0.262 128 M C 2.212 178.487 176.300 -0.042 0.000 1.063 128 M CA 1.389 56.666 55.300 -0.038 0.000 1.097 128 M CB -0.292 32.286 32.600 -0.037 0.000 1.382 128 M HN 0.485 nan 8.290 nan 0.000 0.413 129 A N -0.415 122.369 122.820 -0.059 0.000 2.235 129 A HA 0.277 4.598 4.320 0.000 0.000 0.208 129 A C 1.592 179.127 177.584 -0.080 0.000 1.172 129 A CA 0.869 52.869 52.037 -0.061 0.000 0.786 129 A CB -0.879 18.081 19.000 -0.066 0.000 0.804 129 A HN 0.664 nan 8.150 nan 0.000 0.479 130 G N -2.033 106.710 108.800 -0.095 0.000 2.160 130 G HA2 0.081 4.041 3.960 0.000 0.000 0.251 130 G HA3 0.081 4.041 3.960 0.000 0.000 0.251 130 G C 0.364 175.104 174.900 -0.267 0.000 1.008 130 G CA 0.553 45.572 45.100 -0.134 0.000 0.724 130 G HN 1.537 nan 8.290 nan 0.000 0.514 131 A N -0.822 121.843 122.820 -0.258 0.000 2.261 131 A HA 0.874 5.194 4.320 0.000 0.000 0.323 131 A C -0.203 177.156 177.584 -0.375 0.000 1.107 131 A CA -0.499 51.340 52.037 -0.330 0.000 0.883 131 A CB 0.814 19.718 19.000 -0.160 0.000 1.251 131 A HN 0.620 nan 8.150 nan 0.000 0.502 132 H N 0.098 119.160 119.070 -0.014 0.000 2.539 132 H HA 0.442 4.998 4.556 -0.000 0.000 0.332 132 H C 0.093 175.412 175.328 -0.016 0.000 1.031 132 H CA -0.702 55.342 56.048 -0.006 0.000 1.206 132 H CB 1.185 30.948 29.762 0.002 0.000 1.446 132 H HN 0.732 nan 8.280 nan 0.000 0.496 133 R N 2.125 122.684 120.500 0.099 0.000 2.441 133 R HA 0.491 4.831 4.340 0.000 0.000 0.284 133 R C -1.317 175.017 176.300 0.056 0.000 1.070 133 R CA -0.585 55.532 56.100 0.029 0.000 1.047 133 R CB 0.845 31.122 30.300 -0.039 0.000 1.016 133 R HN 0.245 nan 8.270 nan 0.000 0.477 134 V N 3.033 122.972 119.914 0.042 0.000 2.483 134 V HA 0.295 4.415 4.120 0.000 0.000 0.297 134 V C -0.155 175.979 176.094 0.066 0.000 1.027 134 V CA -0.701 61.630 62.300 0.052 0.000 0.855 134 V CB 1.854 33.701 31.823 0.041 0.000 0.995 134 V HN 1.037 nan 8.190 nan 0.000 0.424 135 T N 2.173 116.785 114.554 0.097 0.000 2.824 135 T HA 0.788 5.138 4.350 0.000 0.000 0.280 135 T C -0.679 174.078 174.700 0.095 0.000 0.995 135 T CA -0.720 61.470 62.100 0.152 0.000 1.009 135 T CB 1.715 70.749 68.868 0.275 0.000 0.955 135 T HN 0.295 nan 8.240 nan 0.000 0.452 136 V N 4.764 124.727 119.914 0.082 0.000 2.407 136 V HA 0.468 4.588 4.120 0.000 0.000 0.291 136 V C -2.400 173.697 176.094 0.004 0.000 1.018 136 V CA -2.124 60.201 62.300 0.041 0.000 0.842 136 V CB 1.443 33.287 31.823 0.035 0.000 0.996 136 V HN 0.812 nan 8.190 nan 0.000 0.426 137 P HA 0.322 nan 4.420 nan 0.000 0.278 137 P C -0.079 177.221 177.300 -0.001 0.000 1.238 137 P CA -0.356 62.682 63.100 -0.104 0.000 0.794 137 P CB 0.871 32.508 31.700 -0.105 0.000 0.955 138 L N 1.248 122.453 121.223 -0.029 0.000 2.483 138 L HA 0.189 4.529 4.340 0.000 0.000 0.277 138 L C 0.828 177.942 176.870 0.407 0.000 1.248 138 L CA -0.105 54.831 54.840 0.160 0.000 0.825 138 L CB -0.034 42.121 42.059 0.161 0.000 1.096 138 L HN 0.235 nan 8.230 nan 0.000 0.512 139 V N -1.186 118.951 119.914 0.372 0.000 2.864 139 V HA 0.570 4.690 4.120 0.000 0.000 0.314 139 V C -2.586 173.701 176.094 0.322 0.000 1.073 139 V CA -2.642 59.864 62.300 0.344 0.000 0.956 139 V CB 1.382 33.322 31.823 0.195 0.000 1.023 139 V HN 0.510 nan 8.190 nan 0.000 0.435 140 P HA 0.279 nan 4.420 nan 0.000 0.268 140 P C -1.139 176.168 177.300 0.012 0.000 1.205 140 P CA 0.479 63.598 63.100 0.031 0.000 0.771 140 P CB 0.305 31.974 31.700 -0.051 0.000 0.858 141 D N 2.154 122.515 120.400 -0.065 0.000 2.346 141 D HA 0.402 5.042 4.640 0.000 0.000 0.255 141 D C 0.919 177.178 176.300 -0.068 0.000 1.276 141 D CA 0.149 54.132 54.000 -0.029 0.000 0.941 141 D CB 0.111 40.922 40.800 0.019 0.000 1.199 141 D HN 0.524 nan 8.370 nan 0.000 0.537 142 G N 4.186 112.950 108.800 -0.061 0.000 2.622 142 G HA2 -0.374 3.586 3.960 0.000 0.000 0.307 142 G HA3 -0.374 3.586 3.960 0.000 0.000 0.307 142 G C 0.961 175.783 174.900 -0.131 0.000 1.226 142 G CA 0.172 45.229 45.100 -0.071 0.000 0.997 142 G HN 0.486 nan 8.290 nan 0.000 0.551 143 R N 2.282 122.702 120.500 -0.134 0.000 2.297 143 R HA 0.281 4.621 4.340 0.000 0.000 0.197 143 R C 1.440 177.593 176.300 -0.244 0.000 0.943 143 R CA 1.199 57.175 56.100 -0.208 0.000 1.038 143 R CB -0.534 29.656 30.300 -0.183 0.000 0.957 143 R HN 0.768 nan 8.270 nan 0.000 0.484 144 G N -1.031 107.606 108.800 -0.272 0.000 3.122 144 G HA2 0.604 4.564 3.960 0.000 0.000 0.180 144 G HA3 0.604 4.564 3.960 0.000 0.000 0.180 144 G C -1.030 173.402 174.900 -0.780 0.000 1.279 144 G CA -0.434 44.426 45.100 -0.400 0.000 0.987 144 G HN 0.010 nan 8.290 nan 0.000 0.589 145 F N -0.828 119.235 119.950 0.188 0.000 2.599 145 F HA 0.751 5.278 4.527 0.001 0.000 0.311 145 F C 0.329 176.201 175.800 0.121 0.000 1.076 145 F CA -0.725 57.369 58.000 0.156 0.000 0.937 145 F CB 2.621 41.749 39.000 0.214 0.000 1.282 145 F HN 0.664 nan 8.300 nan 0.000 0.460 146 A N 1.591 124.579 122.820 0.281 0.000 2.539 146 A HA 0.749 5.069 4.320 0.000 0.000 0.296 146 A C -1.815 175.843 177.584 0.123 0.000 1.073 146 A CA -0.791 51.337 52.037 0.152 0.000 0.700 146 A CB 1.612 20.671 19.000 0.099 0.000 1.296 146 A HN 0.801 nan 8.150 nan 0.000 0.405 147 L N 0.916 122.174 121.223 0.058 0.000 2.426 147 L HA 0.406 4.747 4.340 0.000 0.000 0.271 147 L C -0.308 176.587 176.870 0.042 0.000 1.169 147 L CA 0.278 55.135 54.840 0.028 0.000 0.836 147 L CB 0.649 42.702 42.059 -0.011 0.000 1.112 147 L HN 0.644 nan 8.230 nan 0.000 0.465 148 D N 3.709 124.136 120.400 0.045 0.000 2.473 148 D HA 0.337 4.977 4.640 0.000 0.000 0.226 148 D C 0.660 176.975 176.300 0.025 0.000 1.089 148 D CA 0.225 54.252 54.000 0.044 0.000 0.883 148 D CB 1.605 42.442 40.800 0.062 0.000 1.029 148 D HN 0.722 nan 8.370 nan 0.000 0.517 149 A N 3.864 126.692 122.820 0.014 0.000 1.969 149 A HA -0.144 4.176 4.320 0.000 0.000 0.218 149 A C 1.724 179.313 177.584 0.009 0.000 1.169 149 A CA 1.055 53.094 52.037 0.003 0.000 0.635 149 A CB -0.017 18.980 19.000 -0.005 0.000 0.810 149 A HN 0.537 nan 8.150 nan 0.000 0.445 150 D N 0.175 120.584 120.400 0.015 0.000 2.117 150 D HA -0.051 4.590 4.640 0.000 0.000 0.198 150 D C 2.298 178.610 176.300 0.020 0.000 0.982 150 D CA 1.431 55.441 54.000 0.017 0.000 0.828 150 D CB -0.324 40.488 40.800 0.020 0.000 0.967 150 D HN 0.415 nan 8.370 nan 0.000 0.464 151 A N 1.143 123.978 122.820 0.026 0.000 1.902 151 A HA -0.165 4.156 4.320 0.000 0.000 0.217 151 A C 2.198 179.796 177.584 0.023 0.000 1.181 151 A CA 1.019 53.073 52.037 0.029 0.000 0.623 151 A CB -0.722 18.302 19.000 0.039 0.000 0.818 151 A HN 0.224 nan 8.150 nan 0.000 0.443 152 L N -0.317 120.917 121.223 0.018 0.000 2.017 152 L HA -0.112 4.228 4.340 0.000 0.000 0.208 152 L C 2.434 179.310 176.870 0.009 0.000 1.073 152 L CA 2.300 57.147 54.840 0.012 0.000 0.745 152 L CB -0.595 41.466 42.059 0.002 0.000 0.894 152 L HN 0.426 nan 8.230 nan 0.000 0.432 153 R N -0.821 119.684 120.500 0.008 0.000 2.081 153 R HA -0.132 4.208 4.340 0.000 0.000 0.235 153 R C 2.431 178.737 176.300 0.010 0.000 1.131 153 R CA 1.491 57.595 56.100 0.007 0.000 0.960 153 R CB -0.138 30.167 30.300 0.007 0.000 0.856 153 R HN 0.354 nan 8.270 nan 0.000 0.436 154 R N -0.634 119.874 120.500 0.014 0.000 2.189 154 R HA -0.024 4.316 4.340 0.000 0.000 0.223 154 R C 1.975 178.284 176.300 0.016 0.000 1.092 154 R CA 0.966 57.075 56.100 0.015 0.000 0.989 154 R CB -0.010 30.301 30.300 0.018 0.000 0.876 154 R HN 0.208 nan 8.270 nan 0.000 0.457 155 A N 0.743 123.573 122.820 0.017 0.000 2.067 155 A HA 0.038 4.359 4.320 0.000 0.000 0.217 155 A C 0.988 178.582 177.584 0.016 0.000 1.156 155 A CA 0.208 52.257 52.037 0.019 0.000 0.683 155 A CB 0.189 19.203 19.000 0.023 0.000 0.808 155 A HN 0.011 nan 8.150 nan 0.000 0.455 156 V N 1.799 121.721 119.914 0.012 0.000 2.655 156 V HA 0.336 4.456 4.120 0.000 0.000 0.300 156 V C 0.902 177.002 176.094 0.011 0.000 1.044 156 V CA 0.737 63.044 62.300 0.010 0.000 1.095 156 V CB 0.697 32.524 31.823 0.007 0.000 0.952 156 V HN 0.663 nan 8.190 nan 0.000 0.485 157 T N 2.511 117.073 114.554 0.012 0.000 2.858 157 T HA 0.492 4.842 4.350 0.000 0.000 0.285 157 T C -2.161 172.546 174.700 0.012 0.000 1.052 157 T CA -1.927 60.180 62.100 0.012 0.000 1.009 157 T CB 1.851 70.726 68.868 0.013 0.000 1.241 157 T HN 0.334 nan 8.240 nan 0.000 0.542 158 P HA -0.065 nan 4.420 nan 0.000 0.220 158 P C 1.225 178.534 177.300 0.015 0.000 1.144 158 P CA 0.849 63.956 63.100 0.012 0.000 0.800 158 P CB 0.001 31.707 31.700 0.011 0.000 0.772 159 R N -2.222 118.290 120.500 0.020 0.000 2.362 159 R HA 0.164 4.504 4.340 0.000 0.000 0.227 159 R C -0.136 176.181 176.300 0.027 0.000 0.905 159 R CA 0.163 56.280 56.100 0.028 0.000 1.067 159 R CB -0.995 29.332 30.300 0.045 0.000 1.078 159 R HN -0.022 nan 8.270 nan 0.000 0.516 160 T N 2.058 116.624 114.554 0.019 0.000 2.853 160 T HA 0.194 4.544 4.350 0.000 0.000 0.298 160 T C 0.741 175.444 174.700 0.004 0.000 0.978 160 T CA -0.255 61.852 62.100 0.013 0.000 1.152 160 T CB 1.363 70.236 68.868 0.009 0.000 0.914 160 T HN 0.159 nan 8.240 nan 0.000 0.539 161 R N 0.746 121.244 120.500 -0.003 0.000 2.453 161 R HA 0.484 4.824 4.340 0.000 0.000 0.233 161 R C 0.312 176.601 176.300 -0.018 0.000 0.895 161 R CA 0.054 56.148 56.100 -0.009 0.000 1.028 161 R CB 0.735 31.028 30.300 -0.011 0.000 1.255 161 R HN 0.686 nan 8.270 nan 0.000 0.571 162 A N 0.899 123.704 122.820 -0.025 0.000 2.609 162 A HA 0.707 5.028 4.320 0.000 0.000 0.291 162 A C -1.925 175.631 177.584 -0.047 0.000 1.096 162 A CA -0.587 51.426 52.037 -0.040 0.000 0.684 162 A CB 1.679 20.647 19.000 -0.053 0.000 1.282 162 A HN 0.050 nan 8.150 nan 0.000 0.412 163 L N 0.560 121.746 121.223 -0.061 0.000 2.482 163 L HA 0.779 5.119 4.340 0.000 0.000 0.263 163 L C -1.785 175.021 176.870 -0.106 0.000 0.957 163 L CA -0.184 54.615 54.840 -0.068 0.000 0.836 163 L CB 1.614 43.645 42.059 -0.047 0.000 1.324 163 L HN 0.616 nan 8.230 nan 0.000 0.406 164 I N 5.733 126.216 120.570 -0.145 0.000 2.378 164 I HA 0.459 4.629 4.170 0.000 0.000 0.291 164 I C -0.759 175.272 176.117 -0.144 0.000 0.992 164 I CA -0.643 60.515 61.300 -0.238 0.000 1.154 164 I CB 1.652 39.347 38.000 -0.508 0.000 1.315 164 I HN 0.400 nan 8.210 nan 0.000 0.448 165 I N 5.841 126.352 120.570 -0.099 0.000 2.474 165 I HA 0.307 4.477 4.170 0.000 0.000 0.294 165 I C -0.246 175.900 176.117 0.049 0.000 1.005 165 I CA -0.525 60.770 61.300 -0.008 0.000 1.113 165 I CB 1.738 39.720 38.000 -0.030 0.000 1.289 165 I HN 0.656 nan 8.210 nan 0.000 0.436 166 N N 3.959 122.762 118.700 0.173 0.000 2.531 166 N HA 0.352 5.092 4.740 0.000 0.000 0.268 166 N C -1.561 174.102 175.510 0.254 0.000 1.023 166 N CA 0.102 53.297 53.050 0.241 0.000 0.896 166 N CB 1.248 39.976 38.487 0.402 0.000 1.233 166 N HN 0.552 nan 8.380 nan 0.000 0.512 167 S N 3.710 119.527 115.700 0.195 0.000 2.572 167 S HA 0.500 4.970 4.470 0.000 0.000 0.274 167 S C -2.861 171.887 174.600 0.246 0.000 1.150 167 S CA -1.019 57.306 58.200 0.207 0.000 0.944 167 S CB 1.479 64.763 63.200 0.140 0.000 1.071 167 S HN 0.375 nan 8.310 nan 0.000 0.479 168 P HA 0.097 nan 4.420 nan 0.000 0.267 168 P C -0.977 176.444 177.300 0.201 0.000 1.200 168 P CA 0.052 63.248 63.100 0.160 0.000 0.772 168 P CB 0.173 31.895 31.700 0.037 0.000 0.855 169 H N 3.056 122.166 119.070 0.067 0.000 2.517 169 H HA 0.210 4.766 4.556 0.000 0.000 0.317 169 H C -0.414 174.909 175.328 -0.008 0.000 1.080 169 H CA -0.539 55.543 56.048 0.056 0.000 1.301 169 H CB 0.539 30.331 29.762 0.050 0.000 1.425 169 H HN 0.242 nan 8.280 nan 0.000 0.471 170 N N 6.733 125.193 118.700 -0.399 0.000 2.422 170 N HA 0.127 4.867 4.740 0.000 0.000 0.266 170 N C -2.162 172.791 175.510 -0.929 0.000 1.007 170 N CA -2.298 50.457 53.050 -0.492 0.000 0.941 170 N CB 1.592 40.006 38.487 -0.122 0.000 1.115 170 N HN 0.428 nan 8.380 nan 0.000 0.492 171 P HA 0.126 nan 4.420 nan 0.000 0.275 171 P C 0.614 177.657 177.300 -0.428 0.000 1.310 171 P CA 0.298 62.860 63.100 -0.896 0.000 0.904 171 P CB 0.243 31.037 31.700 -1.511 0.000 1.381 172 T N -4.573 109.849 114.554 -0.221 0.000 3.067 172 T HA 0.200 4.550 4.350 0.000 0.000 0.261 172 T C 1.686 176.508 174.700 0.203 0.000 1.110 172 T CA 0.965 63.050 62.100 -0.025 0.000 1.113 172 T CB -1.195 67.610 68.868 -0.105 0.000 0.917 172 T HN 0.170 nan 8.240 nan 0.000 0.499 173 G N 1.495 110.397 108.800 0.170 0.000 2.168 173 G HA2 -0.105 3.855 3.960 0.000 0.000 0.263 173 G HA3 -0.105 3.855 3.960 0.000 0.000 0.263 173 G C 0.337 175.418 174.900 0.302 0.000 0.977 173 G CA 0.118 45.348 45.100 0.217 0.000 0.659 173 G HN 1.218 nan 8.290 nan 0.000 0.533 174 A N -0.883 122.155 122.820 0.364 0.000 2.425 174 A HA 0.658 4.978 4.320 0.000 0.000 0.242 174 A C 0.325 178.063 177.584 0.258 0.000 1.077 174 A CA 0.601 52.860 52.037 0.370 0.000 0.781 174 A CB 1.066 20.269 19.000 0.338 0.000 1.020 174 A HN 1.205 nan 8.150 nan 0.000 0.494 175 V N 3.301 123.333 119.914 0.198 0.000 2.443 175 V HA 0.231 4.351 4.120 0.000 0.000 0.293 175 V C -0.040 176.085 176.094 0.052 0.000 1.021 175 V CA -0.375 61.997 62.300 0.119 0.000 0.848 175 V CB 1.290 33.169 31.823 0.093 0.000 0.998 175 V HN 0.781 nan 8.190 nan 0.000 0.424 176 L N 4.243 125.488 121.223 0.037 0.000 2.525 176 L HA 0.192 4.532 4.340 0.000 0.000 0.278 176 L C 1.088 177.937 176.870 -0.034 0.000 1.218 176 L CA 0.426 55.256 54.840 -0.016 0.000 0.878 176 L CB 0.775 42.803 42.059 -0.053 0.000 1.127 176 L HN 0.866 nan 8.230 nan 0.000 0.492 177 S N 2.072 117.747 115.700 -0.042 0.000 2.632 177 S HA 0.365 4.835 4.470 0.000 0.000 0.267 177 S C 1.108 175.690 174.600 -0.030 0.000 1.276 177 S CA -0.284 57.900 58.200 -0.027 0.000 0.998 177 S CB 1.648 64.835 63.200 -0.022 0.000 0.953 177 S HN 0.689 nan 8.310 nan 0.000 0.547 178 A N 1.718 124.569 122.820 0.052 0.000 1.940 178 A HA -0.053 4.267 4.320 0.000 0.000 0.219 178 A C 2.225 179.833 177.584 0.041 0.000 1.176 178 A CA 2.235 54.364 52.037 0.153 0.000 0.631 178 A CB -1.897 17.259 19.000 0.260 0.000 0.814 178 A HN 0.893 nan 8.150 nan 0.000 0.446 179 T N -0.248 114.320 114.554 0.024 0.000 2.746 179 T HA -0.134 4.216 4.350 0.000 0.000 0.267 179 T C 1.780 176.449 174.700 -0.053 0.000 1.039 179 T CA 1.723 63.827 62.100 0.005 0.000 1.142 179 T CB -0.214 68.660 68.868 0.011 0.000 0.866 179 T HN 0.685 nan 8.240 nan 0.000 0.444 180 E N 0.564 120.717 120.200 -0.078 0.000 2.047 180 E HA -0.000 4.350 4.350 0.000 0.000 0.191 180 E C 2.240 178.720 176.600 -0.199 0.000 0.987 180 E CA 0.739 57.077 56.400 -0.103 0.000 0.799 180 E CB -0.223 29.432 29.700 -0.076 0.000 0.752 180 E HN 0.383 nan 8.360 nan 0.000 0.449 181 L N 0.590 121.607 121.223 -0.344 0.000 2.083 181 L HA -0.190 4.150 4.340 0.000 0.000 0.209 181 L C 2.526 178.971 176.870 -0.708 0.000 1.083 181 L CA 1.066 55.513 54.840 -0.656 0.000 0.752 181 L CB -0.390 40.989 42.059 -1.133 0.000 0.899 181 L HN 0.154 nan 8.230 nan 0.000 0.433 182 A N -0.238 122.278 122.820 -0.506 0.000 1.930 182 A HA -0.077 4.243 4.320 0.000 0.000 0.217 182 A C 2.513 180.046 177.584 -0.086 0.000 1.175 182 A CA 1.444 53.392 52.037 -0.148 0.000 0.627 182 A CB -0.585 18.479 19.000 0.106 0.000 0.815 182 A HN 0.382 nan 8.150 nan 0.000 0.443 183 A N 0.000 122.764 122.820 -0.094 0.000 1.930 183 A HA -0.045 4.276 4.320 0.000 0.000 0.217 183 A C 2.071 179.615 177.584 -0.067 0.000 1.175 183 A CA 1.424 53.427 52.037 -0.057 0.000 0.627 183 A CB -0.565 18.409 19.000 -0.043 0.000 0.815 183 A HN 0.483 nan 8.150 nan 0.000 0.443 184 I N -0.174 120.330 120.570 -0.111 0.000 2.179 184 I HA -0.288 3.882 4.170 0.000 0.000 0.242 184 I C 2.998 179.069 176.117 -0.076 0.000 1.088 184 I CA 1.034 62.276 61.300 -0.097 0.000 1.357 184 I CB -0.379 37.542 38.000 -0.131 0.000 1.051 184 I HN 0.351 nan 8.210 nan 0.000 0.409 185 A N 0.433 123.196 122.820 -0.095 0.000 1.873 185 A HA -0.295 4.025 4.320 0.000 0.000 0.218 185 A C 2.249 179.831 177.584 -0.003 0.000 1.193 185 A CA 2.110 54.130 52.037 -0.029 0.000 0.629 185 A CB -0.789 18.225 19.000 0.024 0.000 0.826 185 A HN 0.457 nan 8.150 nan 0.000 0.447 186 E N -0.623 119.575 120.200 -0.003 0.000 2.049 186 E HA -0.215 4.135 4.350 0.000 0.000 0.198 186 E C 1.960 178.560 176.600 0.001 0.000 1.007 186 E CA 1.503 57.906 56.400 0.006 0.000 0.809 186 E CB -0.346 29.358 29.700 0.006 0.000 0.749 186 E HN 0.708 nan 8.360 nan 0.000 0.450 187 I N 0.970 121.535 120.570 -0.008 0.000 2.163 187 I HA -0.319 3.851 4.170 0.000 0.000 0.243 187 I C 2.547 178.661 176.117 -0.006 0.000 1.085 187 I CA 1.235 62.530 61.300 -0.008 0.000 1.347 187 I CB -0.320 37.672 38.000 -0.013 0.000 1.044 187 I HN 0.102 nan 8.210 nan 0.000 0.408 188 A N 0.219 123.032 122.820 -0.011 0.000 1.877 188 A HA -0.150 4.170 4.320 0.000 0.000 0.216 188 A C 2.433 180.017 177.584 0.000 0.000 1.186 188 A CA 1.862 53.894 52.037 -0.008 0.000 0.620 188 A CB -1.000 17.993 19.000 -0.012 0.000 0.822 188 A HN 0.240 nan 8.150 nan 0.000 0.443 189 V N -0.076 119.841 119.914 0.005 0.000 2.261 189 V HA -0.262 3.858 4.120 0.000 0.000 0.246 189 V C 3.074 179.172 176.094 0.008 0.000 1.047 189 V CA 2.035 64.341 62.300 0.010 0.000 1.015 189 V CB -1.338 30.495 31.823 0.017 0.000 0.642 189 V HN 0.616 nan 8.190 nan 0.000 0.446 190 A N -0.216 122.608 122.820 0.007 0.000 1.940 190 A HA -0.058 4.262 4.320 0.000 0.000 0.219 190 A C 2.150 179.737 177.584 0.005 0.000 1.176 190 A CA 2.105 54.146 52.037 0.006 0.000 0.631 190 A CB -0.540 18.463 19.000 0.006 0.000 0.814 190 A HN 0.644 nan 8.150 nan 0.000 0.446 191 A N -1.527 121.295 122.820 0.003 0.000 2.308 191 A HA 0.342 4.662 4.320 0.000 0.000 0.217 191 A C 0.807 178.392 177.584 0.002 0.000 1.216 191 A CA 0.611 52.650 52.037 0.003 0.000 0.864 191 A CB -0.424 18.577 19.000 0.001 0.000 0.902 191 A HN 0.684 nan 8.150 nan 0.000 0.499 192 N N -0.156 118.546 118.700 0.003 0.000 2.714 192 N HA -0.142 4.598 4.740 0.000 0.000 0.253 192 N C -0.572 174.938 175.510 0.000 0.000 1.024 192 N CA 0.568 53.620 53.050 0.003 0.000 0.726 192 N CB -1.907 36.583 38.487 0.004 0.000 0.908 192 N HN 0.506 nan 8.380 nan 0.000 0.542 193 L N -0.171 121.050 121.223 -0.003 0.000 2.418 193 L HA 0.411 4.751 4.340 0.000 0.000 0.265 193 L C 0.885 177.749 176.870 -0.009 0.000 1.143 193 L CA -1.078 53.757 54.840 -0.008 0.000 0.809 193 L CB 0.986 43.037 42.059 -0.014 0.000 1.124 193 L HN -0.120 nan 8.230 nan 0.000 0.456 194 V N 2.945 122.850 119.914 -0.014 0.000 2.530 194 V HA 0.217 4.337 4.120 0.000 0.000 0.282 194 V C 0.189 176.267 176.094 -0.028 0.000 1.048 194 V CA -0.360 61.930 62.300 -0.017 0.000 0.997 194 V CB 1.670 33.481 31.823 -0.020 0.000 0.987 194 V HN 0.411 nan 8.190 nan 0.000 0.477 195 V N 6.567 126.466 119.914 -0.026 0.000 2.540 195 V HA 0.515 4.635 4.120 0.000 0.000 0.302 195 V C -0.253 175.812 176.094 -0.048 0.000 1.035 195 V CA -0.492 61.784 62.300 -0.040 0.000 0.873 195 V CB 1.836 33.640 31.823 -0.031 0.000 0.992 195 V HN 0.658 nan 8.190 nan 0.000 0.428 196 I N 4.147 124.669 120.570 -0.080 0.000 2.354 196 I HA 0.515 4.685 4.170 0.000 0.000 0.292 196 I C 0.246 176.302 176.117 -0.101 0.000 0.989 196 I CA -0.138 61.105 61.300 -0.094 0.000 1.188 196 I CB 2.172 40.089 38.000 -0.137 0.000 1.342 196 I HN 0.760 nan 8.210 nan 0.000 0.457 197 T N 0.686 115.200 114.554 -0.068 0.000 2.792 197 T HA 0.339 4.689 4.350 0.000 0.000 0.280 197 T C -0.690 173.983 174.700 -0.046 0.000 0.990 197 T CA -0.869 61.203 62.100 -0.048 0.000 0.960 197 T CB 1.652 70.512 68.868 -0.013 0.000 0.939 197 T HN 0.410 nan 8.240 nan 0.000 0.439 198 D N 2.435 122.816 120.400 -0.031 0.000 2.428 198 D HA 0.195 4.836 4.640 0.000 0.000 0.221 198 D C 0.233 176.522 176.300 -0.019 0.000 1.123 198 D CA -0.452 53.523 54.000 -0.041 0.000 0.869 198 D CB 0.880 41.694 40.800 0.024 0.000 1.032 198 D HN 0.716 nan 8.370 nan 0.000 0.506 199 E N 2.611 122.771 120.200 -0.068 0.000 2.585 199 E HA 0.040 4.390 4.350 0.000 0.000 0.206 199 E C 1.748 178.240 176.600 -0.181 0.000 1.007 199 E CA -0.044 56.330 56.400 -0.045 0.000 1.028 199 E CB 0.845 30.576 29.700 0.052 0.000 1.087 199 E HN 0.436 nan 8.360 nan 0.000 0.455 200 V N -1.866 117.866 119.914 -0.303 0.000 2.720 200 V HA -0.226 3.894 4.120 0.000 0.000 0.256 200 V C 1.237 177.002 176.094 -0.548 0.000 1.082 200 V CA 1.332 63.329 62.300 -0.505 0.000 1.101 200 V CB -0.901 30.512 31.823 -0.683 0.000 0.693 200 V HN 0.328 nan 8.190 nan 0.000 0.479 201 Y N 1.813 122.013 120.300 -0.166 0.000 2.625 201 Y HA 0.251 4.801 4.550 0.000 0.000 0.285 201 Y C 2.236 177.967 175.900 -0.282 0.000 1.168 201 Y CA 0.191 58.157 58.100 -0.224 0.000 1.250 201 Y CB -0.377 37.904 38.460 -0.299 0.000 1.130 201 Y HN 0.470 nan 8.280 nan 0.000 0.526 202 E N 0.317 120.408 120.200 -0.182 0.000 2.187 202 E HA -0.324 4.026 4.350 0.000 0.000 0.199 202 E C 1.392 177.931 176.600 -0.100 0.000 1.004 202 E CA 2.035 58.166 56.400 -0.450 0.000 0.813 202 E CB -0.560 29.018 29.700 -0.203 0.000 0.736 202 E HN 0.634 nan 8.360 nan 0.000 0.468 203 H N 0.333 119.339 119.070 -0.107 0.000 2.551 203 H HA 0.195 4.751 4.556 0.000 0.000 0.266 203 H C 0.762 176.031 175.328 -0.099 0.000 0.964 203 H CA 0.104 56.112 56.048 -0.068 0.000 1.180 203 H CB -0.139 29.586 29.762 -0.062 0.000 1.408 203 H HN 0.175 nan 8.280 nan 0.000 0.563 204 L N 3.000 123.832 121.223 -0.652 0.000 2.504 204 L HA 0.288 4.628 4.340 0.000 0.000 0.249 204 L C -0.536 175.875 176.870 -0.765 0.000 1.120 204 L CA -0.794 53.622 54.840 -0.707 0.000 0.997 204 L CB 1.122 42.760 42.059 -0.702 0.000 1.349 204 L HN 0.060 nan 8.230 nan 0.000 0.439 205 V N -1.682 117.853 119.914 -0.632 0.000 2.680 205 V HA 0.646 4.766 4.120 0.000 0.000 0.309 205 V C -0.591 175.214 176.094 -0.481 0.000 1.052 205 V CA -0.728 61.250 62.300 -0.537 0.000 0.908 205 V CB 1.961 33.702 31.823 -0.137 0.000 1.001 205 V HN 0.263 nan 8.190 nan 0.000 0.431 206 F N 1.108 121.098 119.950 0.066 0.000 2.598 206 F HA 0.704 5.231 4.527 0.000 0.000 0.327 206 F C 0.811 176.649 175.800 0.064 0.000 1.057 206 F CA -0.412 57.615 58.000 0.046 0.000 0.957 206 F CB 1.527 40.538 39.000 0.017 0.000 1.278 206 F HN 0.735 nan 8.300 nan 0.000 0.484 207 D N -0.185 120.383 120.400 0.281 0.000 3.798 207 D HA -0.283 4.357 4.640 0.000 0.000 0.150 207 D C 0.724 177.143 176.300 0.198 0.000 0.953 207 D CA 1.768 55.903 54.000 0.224 0.000 1.089 207 D CB -0.878 40.064 40.800 0.238 0.000 0.535 207 D HN 0.863 nan 8.370 nan 0.000 0.563 208 H N 0.276 119.435 119.070 0.148 0.000 2.520 208 H HA 0.695 5.251 4.556 0.000 0.000 0.284 208 H C 0.531 175.886 175.328 0.045 0.000 1.037 208 H CA 0.482 56.576 56.048 0.077 0.000 1.168 208 H CB -0.396 29.395 29.762 0.048 0.000 1.497 208 H HN 0.446 nan 8.280 nan 0.000 0.547 209 A N 1.760 124.500 122.820 -0.135 0.000 2.407 209 A HA 0.516 4.836 4.320 0.000 0.000 0.248 209 A C 0.017 177.613 177.584 0.019 0.000 1.082 209 A CA -0.377 51.601 52.037 -0.098 0.000 0.785 209 A CB 0.407 19.358 19.000 -0.082 0.000 1.020 209 A HN 0.426 nan 8.150 nan 0.000 0.489 210 R N -0.482 120.045 120.500 0.045 0.000 2.686 210 R HA 0.413 4.753 4.340 0.000 0.000 0.283 210 R C -1.133 175.253 176.300 0.144 0.000 0.978 210 R CA -0.636 55.526 56.100 0.103 0.000 0.897 210 R CB 1.420 31.781 30.300 0.101 0.000 1.192 210 R HN 0.875 nan 8.270 nan 0.000 0.457 211 H N 2.687 121.829 119.070 0.121 0.000 2.723 211 H HA 0.362 4.918 4.556 0.000 0.000 0.294 211 H C -0.990 174.432 175.328 0.156 0.000 1.079 211 H CA -0.084 56.043 56.048 0.132 0.000 1.411 211 H CB 0.352 30.226 29.762 0.187 0.000 1.439 211 H HN 0.322 nan 8.280 nan 0.000 0.474 212 L N 8.495 129.517 121.223 -0.334 0.000 2.318 212 L HA 0.369 4.709 4.340 0.000 0.000 0.277 212 L C -2.273 174.395 176.870 -0.338 0.000 1.008 212 L CA -2.193 52.545 54.840 -0.170 0.000 0.846 212 L CB 1.654 43.797 42.059 0.139 0.000 1.220 212 L HN 0.591 nan 8.230 nan 0.000 0.423 213 P HA -0.043 nan 4.420 nan 0.000 0.264 213 P C 0.561 177.873 177.300 0.019 0.000 1.193 213 P CA -0.276 62.618 63.100 -0.343 0.000 0.763 213 P CB 0.872 32.345 31.700 -0.377 0.000 0.810 214 L N 4.780 126.014 121.223 0.019 0.000 2.201 214 L HA -0.109 4.231 4.340 0.000 0.000 0.212 214 L C 2.029 179.013 176.870 0.191 0.000 1.105 214 L CA 1.900 56.804 54.840 0.106 0.000 0.775 214 L CB -1.324 40.710 42.059 -0.042 0.000 0.913 214 L HN 0.404 nan 8.230 nan 0.000 0.440 215 A N -0.457 122.429 122.820 0.110 0.000 2.076 215 A HA -0.084 4.236 4.320 0.000 0.000 0.220 215 A C 2.267 179.903 177.584 0.087 0.000 1.160 215 A CA 1.335 53.436 52.037 0.106 0.000 0.653 215 A CB -1.402 17.681 19.000 0.138 0.000 0.801 215 A HN 0.528 nan 8.150 nan 0.000 0.455 216 G N -1.593 107.253 108.800 0.077 0.000 2.534 216 G HA2 0.174 4.134 3.960 0.000 0.000 0.217 216 G HA3 0.174 4.134 3.960 0.000 0.000 0.217 216 G C 0.458 175.281 174.900 -0.127 0.000 1.128 216 G CA 0.000 45.069 45.100 -0.053 0.000 0.784 216 G HN 0.340 nan 8.290 nan 0.000 0.542 217 F N 0.751 120.681 119.950 -0.033 0.000 2.375 217 F HA 0.298 4.825 4.527 0.000 0.000 0.313 217 F C 0.561 176.351 175.800 -0.017 0.000 1.176 217 F CA -1.161 56.824 58.000 -0.025 0.000 1.142 217 F CB 0.506 39.488 39.000 -0.029 0.000 1.275 217 F HN -0.152 nan 8.300 nan 0.000 0.544 218 D N 0.889 121.388 120.400 0.166 0.000 2.472 218 D HA 0.228 4.868 4.640 0.000 0.000 0.248 218 D C 1.045 177.390 176.300 0.075 0.000 1.174 218 D CA 1.500 55.549 54.000 0.081 0.000 0.883 218 D CB 0.551 41.393 40.800 0.070 0.000 1.149 218 D HN 0.771 nan 8.370 nan 0.000 0.488 219 G N 3.174 112.002 108.800 0.046 0.000 2.162 219 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 219 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 219 G C 1.146 176.071 174.900 0.042 0.000 0.976 219 G CA 0.368 45.490 45.100 0.037 0.000 0.655 219 G HN 0.420 nan 8.290 nan 0.000 0.533 220 M N -0.079 119.556 119.600 0.059 0.000 2.357 220 M HA 0.324 4.804 4.480 0.000 0.000 0.266 220 M C 2.887 179.221 176.300 0.056 0.000 1.095 220 M CA 1.463 56.800 55.300 0.063 0.000 1.156 220 M CB -1.365 31.294 32.600 0.099 0.000 1.365 220 M HN 0.570 nan 8.290 nan 0.000 0.447 221 A N 1.564 124.413 122.820 0.048 0.000 1.948 221 A HA -0.215 4.105 4.320 0.000 0.000 0.220 221 A C 1.963 179.581 177.584 0.056 0.000 1.177 221 A CA 2.153 54.219 52.037 0.049 0.000 0.636 221 A CB -0.880 18.128 19.000 0.014 0.000 0.815 221 A HN 0.719 nan 8.150 nan 0.000 0.449 222 E N -0.290 119.934 120.200 0.041 0.000 2.481 222 E HA -0.092 4.258 4.350 0.000 0.000 0.195 222 E C 1.372 177.993 176.600 0.035 0.000 1.047 222 E CA 0.677 57.099 56.400 0.037 0.000 0.867 222 E CB -0.131 29.585 29.700 0.026 0.000 0.858 222 E HN 0.796 nan 8.360 nan 0.000 0.513 223 R N 0.025 120.546 120.500 0.035 0.000 2.572 223 R HA 0.268 4.609 4.340 0.000 0.000 0.370 223 R C -0.526 175.788 176.300 0.023 0.000 1.005 223 R CA -0.374 55.740 56.100 0.024 0.000 1.146 223 R CB 0.620 30.930 30.300 0.016 0.000 1.390 223 R HN -0.148 nan 8.270 nan 0.000 0.553 224 T N 1.896 116.475 114.554 0.040 0.000 2.829 224 T HA 0.458 4.808 4.350 0.000 0.000 0.280 224 T C -0.511 174.213 174.700 0.042 0.000 0.999 224 T CA -0.530 61.593 62.100 0.037 0.000 0.983 224 T CB 2.059 70.959 68.868 0.055 0.000 0.968 224 T HN 0.045 nan 8.240 nan 0.000 0.446 225 I N 3.496 124.072 120.570 0.010 0.000 2.330 225 I HA 0.263 4.433 4.170 0.000 0.000 0.289 225 I C 0.441 176.550 176.117 -0.012 0.000 1.001 225 I CA -0.395 60.902 61.300 -0.005 0.000 1.193 225 I CB 1.079 39.063 38.000 -0.027 0.000 1.345 225 I HN 0.576 nan 8.210 nan 0.000 0.461 226 T N 7.764 122.317 114.554 -0.002 0.000 2.767 226 T HA 0.610 4.960 4.350 0.000 0.000 0.288 226 T C 0.201 174.886 174.700 -0.026 0.000 0.963 226 T CA -0.203 61.902 62.100 0.007 0.000 1.019 226 T CB 1.092 70.004 68.868 0.073 0.000 0.923 226 T HN 0.272 nan 8.240 nan 0.000 0.468 227 I N 2.266 122.799 120.570 -0.061 0.000 2.509 227 I HA 0.622 4.792 4.170 0.000 0.000 0.293 227 I C 0.302 176.278 176.117 -0.235 0.000 1.020 227 I CA -0.428 60.787 61.300 -0.142 0.000 1.088 227 I CB 2.068 39.980 38.000 -0.146 0.000 1.267 227 I HN 0.583 nan 8.210 nan 0.000 0.430 228 S N 3.127 118.529 115.700 -0.497 0.000 2.973 228 S HA 0.791 5.261 4.470 0.000 0.000 0.317 228 S C -1.351 172.492 174.600 -1.262 0.000 1.196 228 S CA -0.402 57.388 58.200 -0.682 0.000 0.894 228 S CB 1.949 64.916 63.200 -0.389 0.000 1.292 228 S HN 0.649 nan 8.310 nan 0.000 0.614 229 S N -1.148 113.736 115.700 -1.360 0.000 2.586 229 S HA 0.594 5.064 4.470 0.000 0.000 0.277 229 S C 0.106 174.258 174.600 -0.746 0.000 1.131 229 S CA 0.192 57.682 58.200 -1.182 0.000 0.848 229 S CB 0.793 63.633 63.200 -0.599 0.000 1.091 229 S HN 1.359 nan 8.310 nan 0.000 0.453 230 A N 1.944 124.602 122.820 -0.270 0.000 2.168 230 A HA 0.569 4.889 4.320 0.000 0.000 0.215 230 A C 1.360 178.907 177.584 -0.062 0.000 1.152 230 A CA 1.190 53.313 52.037 0.145 0.000 0.716 230 A CB -1.130 18.127 19.000 0.428 0.000 0.794 230 A HN 1.470 nan 8.150 nan 0.000 0.465 234 F N 1.791 121.707 119.950 -0.057 0.000 2.764 234 F HA 0.425 4.952 4.527 0.000 0.000 0.310 234 F C 0.294 176.020 175.800 -0.124 0.000 1.124 234 F CA -0.575 57.383 58.000 -0.069 0.000 1.252 234 F CB 0.568 39.432 39.000 -0.226 0.000 1.010 234 F HN 0.168 nan 8.300 nan 0.000 0.518 235 N N 0.843 119.618 118.700 0.125 0.000 2.725 235 N HA -0.216 4.524 4.740 0.000 0.000 0.251 235 N C -0.496 174.923 175.510 -0.150 0.000 1.031 235 N CA 1.062 54.165 53.050 0.088 0.000 0.720 235 N CB -1.639 36.989 38.487 0.235 0.000 0.930 235 N HN 0.502 nan 8.380 nan 0.000 0.543 236 C N -2.836 116.300 119.300 -0.273 0.000 3.359 236 C HA 0.456 4.916 4.460 0.000 0.000 0.194 236 C C 1.892 176.676 174.990 -0.344 0.000 1.659 236 C CA -0.052 58.594 59.018 -0.620 0.000 1.338 236 C CB -0.676 26.245 27.740 -1.365 0.000 2.109 236 C HN 0.470 nan 8.230 nan 0.000 0.518 237 T N -1.871 112.596 114.554 -0.145 0.000 2.881 237 T HA -0.016 4.334 4.350 0.000 0.000 0.270 237 T C 1.761 176.434 174.700 -0.044 0.000 1.068 237 T CA 1.919 63.991 62.100 -0.047 0.000 1.131 237 T CB -0.463 68.442 68.868 0.060 0.000 0.871 237 T HN 0.822 nan 8.240 nan 0.000 0.479 238 G N -0.673 108.087 108.800 -0.067 0.000 2.679 238 G HA2 0.022 3.982 3.960 0.000 0.000 0.212 238 G HA3 0.022 3.982 3.960 0.000 0.000 0.212 238 G C 0.917 175.890 174.900 0.122 0.000 1.137 238 G CA -0.099 45.013 45.100 0.020 0.000 0.787 238 G HN 0.505 nan 8.290 nan 0.000 0.534 239 W N -0.042 121.063 121.300 -0.325 0.000 2.812 239 W HA 0.322 4.982 4.660 -0.000 0.000 0.263 239 W C 0.770 177.187 176.519 -0.170 0.000 1.284 239 W CA -0.520 56.452 57.345 -0.621 0.000 1.430 239 W CB 0.342 29.213 29.460 -0.981 0.000 1.088 239 W HN -0.023 nan 8.180 nan 0.000 0.623 240 K N 0.568 121.047 120.400 0.132 0.000 3.257 240 K HA -0.187 4.133 4.320 0.000 0.000 0.270 240 K C -0.586 176.105 176.600 0.151 0.000 0.984 240 K CA 0.675 57.026 56.287 0.108 0.000 0.739 240 K CB -2.046 30.516 32.500 0.103 0.000 1.351 240 K HN 0.063 nan 8.250 nan 0.000 0.463 241 I N 1.025 121.706 120.570 0.184 0.000 2.347 241 I HA 0.262 4.432 4.170 0.000 0.000 0.283 241 I C 1.292 177.512 176.117 0.171 0.000 1.058 241 I CA -0.195 61.257 61.300 0.252 0.000 1.202 241 I CB 0.796 39.024 38.000 0.380 0.000 1.386 241 I HN 0.262 nan 8.210 nan 0.000 0.475 242 G N 5.439 114.293 108.800 0.090 0.000 2.597 242 G HA2 0.745 4.705 3.960 0.000 0.000 0.317 242 G HA3 0.745 4.705 3.960 0.000 0.000 0.317 242 G C -1.799 173.185 174.900 0.139 0.000 1.230 242 G CA -0.533 44.479 45.100 -0.148 0.000 0.996 242 G HN 0.586 nan 8.290 nan 0.000 0.490 243 W N -1.953 119.327 121.300 -0.033 0.000 3.137 243 W HA 0.781 5.441 4.660 0.000 0.000 0.324 243 W C -0.545 175.927 176.519 -0.078 0.000 1.253 243 W CA -1.527 55.786 57.345 -0.053 0.000 1.183 243 W CB 1.348 30.777 29.460 -0.051 0.000 1.424 243 W HN 0.794 nan 8.180 nan 0.000 0.566 244 A N 1.334 124.243 122.820 0.149 0.000 2.365 244 A HA 0.886 5.206 4.320 0.000 0.000 0.318 244 A C -1.311 176.260 177.584 -0.022 0.000 1.091 244 A CA -0.654 51.399 52.037 0.027 0.000 0.763 244 A CB 1.014 20.006 19.000 -0.013 0.000 1.248 244 A HN 0.869 nan 8.150 nan 0.000 0.442 245 C N 0.810 120.026 119.300 -0.139 0.000 2.626 245 C HA 1.022 5.482 4.460 0.000 0.000 0.310 245 C C 0.650 175.462 174.990 -0.297 0.000 1.191 245 C CA 0.306 59.054 59.018 -0.451 0.000 1.517 245 C CB 1.122 28.233 27.740 -1.048 0.000 2.102 245 C HN 1.610 nan 8.230 nan 0.000 0.479 246 G N 2.645 111.358 108.800 -0.145 0.000 2.317 246 G HA2 0.514 4.475 3.960 0.000 0.000 0.293 246 G HA3 0.514 4.475 3.960 0.000 0.000 0.293 246 G C -3.551 171.428 174.900 0.133 0.000 1.287 246 G CA -0.640 44.524 45.100 0.107 0.000 0.850 246 G HN 0.372 nan 8.290 nan 0.000 0.515 247 P HA 0.357 nan 4.420 nan 0.000 0.268 247 P C 1.003 178.336 177.300 0.055 0.000 1.205 247 P CA 0.705 63.855 63.100 0.084 0.000 0.771 247 P CB 1.134 32.870 31.700 0.060 0.000 0.858 248 A N 3.494 126.344 122.820 0.049 0.000 1.917 248 A HA -0.269 4.051 4.320 0.000 0.000 0.219 248 A C 1.715 179.312 177.584 0.021 0.000 1.182 248 A CA 2.022 54.079 52.037 0.032 0.000 0.633 248 A CB -1.120 17.898 19.000 0.030 0.000 0.819 248 A HN 0.598 nan 8.150 nan 0.000 0.448 249 E N 0.298 120.511 120.200 0.022 0.000 2.152 249 E HA -0.026 4.324 4.350 0.000 0.000 0.192 249 E C 1.826 178.434 176.600 0.013 0.000 0.983 249 E CA 0.895 57.304 56.400 0.016 0.000 0.818 249 E CB -0.377 29.332 29.700 0.016 0.000 0.758 249 E HN 0.637 nan 8.360 nan 0.000 0.467 250 L N 0.358 121.589 121.223 0.015 0.000 2.109 250 L HA -0.076 4.264 4.340 0.000 0.000 0.207 250 L C 2.084 178.955 176.870 0.002 0.000 1.086 250 L CA 0.543 55.388 54.840 0.009 0.000 0.760 250 L CB -0.339 41.728 42.059 0.012 0.000 0.910 250 L HN 0.182 nan 8.230 nan 0.000 0.437 251 I N 0.570 121.142 120.570 0.003 0.000 2.315 251 I HA -0.214 3.956 4.170 0.000 0.000 0.248 251 I C 2.828 178.940 176.117 -0.008 0.000 1.117 251 I CA 1.413 62.710 61.300 -0.006 0.000 1.404 251 I CB -1.187 36.809 38.000 -0.007 0.000 1.071 251 I HN 0.161 nan 8.210 nan 0.000 0.419 252 A N 0.827 123.646 122.820 -0.002 0.000 1.972 252 A HA -0.105 4.215 4.320 0.000 0.000 0.219 252 A C 2.482 180.065 177.584 -0.001 0.000 1.169 252 A CA 1.793 53.828 52.037 -0.002 0.000 0.635 252 A CB -1.192 17.811 19.000 0.005 0.000 0.810 252 A HN 0.428 nan 8.150 nan 0.000 0.446 253 G N -0.588 108.213 108.800 0.002 0.000 2.402 253 G HA2 -0.062 3.899 3.960 0.000 0.000 0.216 253 G HA3 -0.062 3.899 3.960 0.000 0.000 0.216 253 G C 1.492 176.391 174.900 -0.001 0.000 1.162 253 G CA 1.168 46.270 45.100 0.004 0.000 0.777 253 G HN 0.313 nan 8.290 nan 0.000 0.539 254 V N 0.786 120.694 119.914 -0.010 0.000 2.295 254 V HA -0.179 3.941 4.120 0.000 0.000 0.246 254 V C 2.746 178.826 176.094 -0.024 0.000 1.049 254 V CA 2.195 64.485 62.300 -0.017 0.000 1.024 254 V CB -0.551 31.259 31.823 -0.021 0.000 0.648 254 V HN 0.398 nan 8.190 nan 0.000 0.447 255 R N 0.357 120.839 120.500 -0.031 0.000 2.091 255 R HA -0.176 4.164 4.340 0.000 0.000 0.238 255 R C 2.309 178.562 176.300 -0.079 0.000 1.136 255 R CA 1.644 57.711 56.100 -0.055 0.000 0.959 255 R CB -0.533 29.738 30.300 -0.048 0.000 0.856 255 R HN 0.484 nan 8.270 nan 0.000 0.437 256 A N 0.410 123.209 122.820 -0.035 0.000 1.917 256 A HA -0.187 4.133 4.320 0.000 0.000 0.219 256 A C 2.284 179.887 177.584 0.033 0.000 1.182 256 A CA 2.016 54.054 52.037 0.003 0.000 0.633 256 A CB -0.735 18.299 19.000 0.056 0.000 0.819 256 A HN 0.576 nan 8.150 nan 0.000 0.448 257 A N -0.903 121.937 122.820 0.034 0.000 1.911 257 A HA 0.031 4.352 4.320 0.000 0.000 0.212 257 A C 2.113 179.713 177.584 0.028 0.000 1.189 257 A CA 1.456 53.544 52.037 0.085 0.000 0.639 257 A CB -0.365 18.667 19.000 0.055 0.000 0.839 257 A HN 0.366 nan 8.150 nan 0.000 0.449 258 K N 0.940 121.322 120.400 -0.030 0.000 2.074 258 K HA -0.249 4.071 4.320 0.000 0.000 0.209 258 K C 2.035 178.586 176.600 -0.082 0.000 1.048 258 K CA 2.118 58.380 56.287 -0.042 0.000 0.926 258 K CB -0.345 32.126 32.500 -0.049 0.000 0.713 258 K HN 0.785 nan 8.250 nan 0.000 0.444 259 Q N -1.340 118.332 119.800 -0.215 0.000 2.436 259 Q HA -0.129 4.211 4.340 0.000 0.000 0.209 259 Q C 0.577 176.381 176.000 -0.325 0.000 0.965 259 Q CA 1.073 56.720 55.803 -0.260 0.000 0.910 259 Q CB -0.132 28.368 28.738 -0.397 0.000 0.980 259 Q HN 0.343 nan 8.270 nan 0.000 0.491 260 Y N -0.157 120.182 120.300 0.065 0.000 2.445 260 Y HA 0.296 4.846 4.550 0.000 0.000 0.247 260 Y C 1.544 177.465 175.900 0.035 0.000 1.129 260 Y CA -0.455 57.666 58.100 0.035 0.000 1.251 260 Y CB 0.434 38.900 38.460 0.010 0.000 1.176 260 Y HN -0.002 nan 8.280 nan 0.000 0.522 261 L N -0.749 120.556 121.223 0.135 0.000 2.084 261 L HA -0.051 4.289 4.340 0.000 0.000 0.202 261 L C 2.022 178.944 176.870 0.086 0.000 1.074 261 L CA 1.758 56.654 54.840 0.095 0.000 0.757 261 L CB -0.293 41.802 42.059 0.060 0.000 0.918 261 L HN 0.213 nan 8.230 nan 0.000 0.444 262 S N -3.465 112.280 115.700 0.076 0.000 2.628 262 S HA 0.034 4.504 4.470 0.000 0.000 0.246 262 S C 0.943 175.622 174.600 0.133 0.000 1.062 262 S CA 0.134 58.386 58.200 0.087 0.000 1.028 262 S CB 0.257 63.489 63.200 0.054 0.000 0.985 262 S HN 0.413 nan 8.310 nan 0.000 0.551 263 Y N 2.144 122.405 120.300 -0.065 0.000 2.765 263 Y HA -0.424 4.126 4.550 0.000 0.000 0.475 263 Y C 0.108 175.952 175.900 -0.094 0.000 1.123 263 Y CA 2.126 60.145 58.100 -0.135 0.000 2.832 263 Y CB -1.553 36.782 38.460 -0.207 0.000 1.104 263 Y HN 0.891 nan 8.280 nan 0.000 0.602 264 V N -1.631 118.085 119.914 -0.330 0.000 3.182 264 V HA 1.067 5.187 4.120 0.000 0.000 0.308 264 V C 0.021 176.086 176.094 -0.048 0.000 1.240 264 V CA -0.232 61.876 62.300 -0.319 0.000 1.063 264 V CB 1.327 32.837 31.823 -0.522 0.000 1.076 264 V HN 1.551 nan 8.190 nan 0.000 0.446 265 G N -1.669 107.121 108.800 -0.016 0.000 2.608 265 G HA2 0.684 4.644 3.960 0.000 0.000 0.291 265 G HA3 0.684 4.644 3.960 0.000 0.000 0.291 265 G C 0.329 175.254 174.900 0.042 0.000 1.425 265 G CA -0.210 44.915 45.100 0.043 0.000 0.787 265 G HN 2.346 nan 8.290 nan 0.000 0.484 266 G N -0.988 107.830 108.800 0.030 0.000 2.198 266 G HA2 0.123 4.083 3.960 0.000 0.000 0.257 266 G HA3 0.123 4.083 3.960 0.000 0.000 0.257 266 G C 1.418 176.206 174.900 -0.186 0.000 1.042 266 G CA 1.274 46.402 45.100 0.047 0.000 0.791 266 G HN 2.092 nan 8.290 nan 0.000 0.502 267 A N 0.937 123.620 122.820 -0.229 0.000 1.894 267 A HA -0.100 4.220 4.320 0.000 0.000 0.220 267 A C 0.921 178.324 177.584 -0.301 0.000 1.237 267 A CA 2.653 54.558 52.037 -0.219 0.000 0.660 267 A CB -1.034 17.852 19.000 -0.189 0.000 0.835 267 A HN 0.560 nan 8.150 nan 0.000 0.461 268 P HA -0.010 nan 4.420 nan 0.000 0.233 268 P C 0.977 178.027 177.300 -0.416 0.000 1.167 268 P CA 0.712 63.533 63.100 -0.465 0.000 0.770 268 P CB -0.242 31.123 31.700 -0.557 0.000 0.837 269 F N 0.162 119.911 119.950 -0.336 0.000 2.512 269 F HA 0.037 4.564 4.527 -0.000 0.000 0.296 269 F C 2.635 178.380 175.800 -0.092 0.000 1.110 269 F CA 0.196 57.967 58.000 -0.382 0.000 1.446 269 F CB -0.583 38.170 39.000 -0.411 0.000 1.092 269 F HN -0.106 nan 8.300 nan 0.000 0.554 270 Q N 1.012 120.854 119.800 0.070 0.000 2.046 270 Q HA -0.132 4.208 4.340 0.000 0.000 0.200 270 Q C -0.549 175.468 176.000 0.027 0.000 0.975 270 Q CA 1.336 57.180 55.803 0.069 0.000 0.836 270 Q CB -1.503 27.249 28.738 0.023 0.000 0.896 270 Q HN 0.312 nan 8.270 nan 0.000 0.428 271 P HA -0.095 nan 4.420 nan 0.000 0.223 271 P C 0.707 178.003 177.300 -0.007 0.000 1.151 271 P CA 1.540 64.626 63.100 -0.023 0.000 0.787 271 P CB 0.080 31.754 31.700 -0.044 0.000 0.788 272 A N 0.029 122.871 122.820 0.036 0.000 1.874 272 A HA -0.043 4.277 4.320 0.000 0.000 0.214 272 A C 2.404 180.018 177.584 0.049 0.000 1.189 272 A CA 1.287 53.370 52.037 0.075 0.000 0.615 272 A CB -1.465 17.649 19.000 0.190 0.000 0.830 272 A HN 0.025 nan 8.150 nan 0.000 0.443 273 V N 0.197 120.188 119.914 0.128 0.000 2.407 273 V HA -0.244 3.877 4.120 0.000 0.000 0.248 273 V C 3.043 179.097 176.094 -0.067 0.000 1.055 273 V CA 1.794 64.117 62.300 0.039 0.000 1.049 273 V CB -1.260 30.710 31.823 0.246 0.000 0.662 273 V HN 0.599 nan 8.190 nan 0.000 0.455 274 A N 0.063 122.857 122.820 -0.044 0.000 1.892 274 A HA -0.248 4.072 4.320 0.000 0.000 0.218 274 A C 2.190 179.713 177.584 -0.101 0.000 1.188 274 A CA 2.316 54.304 52.037 -0.082 0.000 0.631 274 A CB -0.641 18.320 19.000 -0.065 0.000 0.822 274 A HN 0.461 nan 8.150 nan 0.000 0.447 275 L N -0.253 120.910 121.223 -0.100 0.000 1.989 275 L HA -0.105 4.235 4.340 0.000 0.000 0.211 275 L C 2.714 179.479 176.870 -0.175 0.000 1.071 275 L CA 2.425 57.199 54.840 -0.110 0.000 0.749 275 L CB -0.884 41.121 42.059 -0.091 0.000 0.890 275 L HN 0.357 nan 8.230 nan 0.000 0.431 276 A N -0.625 122.001 122.820 -0.323 0.000 1.902 276 A HA -0.185 4.135 4.320 0.000 0.000 0.217 276 A C 2.283 179.648 177.584 -0.365 0.000 1.181 276 A CA 2.070 53.746 52.037 -0.602 0.000 0.623 276 A CB -0.963 17.184 19.000 -1.422 0.000 0.818 276 A HN 0.516 nan 8.150 nan 0.000 0.443 277 L N -0.524 120.587 121.223 -0.187 0.000 2.017 277 L HA -0.204 4.136 4.340 0.000 0.000 0.208 277 L C 2.073 178.960 176.870 0.029 0.000 1.073 277 L CA 1.556 56.451 54.840 0.092 0.000 0.745 277 L CB -0.596 41.469 42.059 0.009 0.000 0.894 277 L HN 0.297 nan 8.230 nan 0.000 0.432 278 D N -0.992 119.386 120.400 -0.037 0.000 2.178 278 D HA -0.130 4.510 4.640 0.000 0.000 0.202 278 D C 1.985 178.288 176.300 0.004 0.000 0.974 278 D CA 1.926 55.911 54.000 -0.025 0.000 0.841 278 D CB 0.050 40.825 40.800 -0.041 0.000 0.953 278 D HN 0.449 nan 8.370 nan 0.000 0.478 279 T N -3.627 110.927 114.554 0.001 0.000 2.986 279 T HA 0.135 4.485 4.350 0.000 0.000 0.264 279 T C 0.980 175.720 174.700 0.066 0.000 0.964 279 T CA -0.330 61.783 62.100 0.022 0.000 0.895 279 T CB 0.490 69.352 68.868 -0.010 0.000 1.163 279 T HN -0.170 nan 8.240 nan 0.000 0.517 280 E N 1.566 121.824 120.200 0.098 0.000 2.496 280 E HA 0.164 4.514 4.350 0.000 0.000 0.200 280 E C 0.267 177.088 176.600 0.369 0.000 1.016 280 E CA -0.074 56.443 56.400 0.195 0.000 0.962 280 E CB 0.325 30.058 29.700 0.056 0.000 1.071 280 E HN 0.402 nan 8.360 nan 0.000 0.457 281 D N 1.715 122.297 120.400 0.302 0.000 2.133 281 D HA -0.184 4.456 4.640 0.000 0.000 0.195 281 D C 1.876 178.321 176.300 0.242 0.000 0.997 281 D CA 1.585 55.764 54.000 0.298 0.000 0.840 281 D CB 0.039 40.993 40.800 0.256 0.000 0.947 281 D HN 0.261 nan 8.370 nan 0.000 0.452 282 A N -0.264 122.683 122.820 0.212 0.000 1.908 282 A HA -0.177 4.143 4.320 0.000 0.000 0.218 282 A C 2.189 179.899 177.584 0.209 0.000 1.181 282 A CA 1.569 53.708 52.037 0.171 0.000 0.627 282 A CB -1.256 17.828 19.000 0.140 0.000 0.818 282 A HN 0.468 nan 8.150 nan 0.000 0.445 283 W N 0.489 121.856 121.300 0.111 0.000 2.381 283 W HA -0.151 4.509 4.660 0.000 0.000 0.301 283 W C 1.944 178.544 176.519 0.135 0.000 1.205 283 W CA 2.133 59.549 57.345 0.118 0.000 1.285 283 W CB -0.162 29.377 29.460 0.133 0.000 1.133 283 W HN 0.105 nan 8.180 nan 0.000 0.521 284 V N 1.325 121.512 119.914 0.455 0.000 2.343 284 V HA -0.302 3.818 4.120 0.000 0.000 0.247 284 V C 2.511 178.642 176.094 0.061 0.000 1.051 284 V CA 2.082 64.538 62.300 0.260 0.000 1.036 284 V CB -1.774 30.222 31.823 0.289 0.000 0.654 284 V HN 0.332 nan 8.190 nan 0.000 0.451 285 A N 0.187 123.046 122.820 0.066 0.000 1.883 285 A HA -0.172 4.148 4.320 0.000 0.000 0.217 285 A C 2.437 180.003 177.584 -0.030 0.000 1.186 285 A CA 2.311 54.359 52.037 0.019 0.000 0.624 285 A CB -0.848 18.168 19.000 0.026 0.000 0.822 285 A HN 0.584 nan 8.150 nan 0.000 0.444 286 A N -0.565 122.204 122.820 -0.085 0.000 1.902 286 A HA -0.015 4.305 4.320 0.000 0.000 0.217 286 A C 2.138 179.596 177.584 -0.210 0.000 1.181 286 A CA 1.712 53.664 52.037 -0.142 0.000 0.623 286 A CB -0.641 18.252 19.000 -0.178 0.000 0.818 286 A HN 0.791 nan 8.150 nan 0.000 0.443 287 L N 0.043 121.048 121.223 -0.364 0.000 2.012 287 L HA -0.175 4.165 4.340 0.000 0.000 0.210 287 L C 2.437 179.268 176.870 -0.065 0.000 1.073 287 L CA 2.566 57.200 54.840 -0.342 0.000 0.748 287 L CB -0.625 41.121 42.059 -0.522 0.000 0.891 287 L HN 0.466 nan 8.230 nan 0.000 0.431 288 R N -0.327 120.180 120.500 0.012 0.000 2.083 288 R HA -0.203 4.137 4.340 0.000 0.000 0.237 288 R C 2.126 178.513 176.300 0.145 0.000 1.137 288 R CA 2.220 58.396 56.100 0.126 0.000 0.951 288 R CB -0.494 29.858 30.300 0.086 0.000 0.851 288 R HN 0.606 nan 8.270 nan 0.000 0.434 289 N N -0.261 118.468 118.700 0.048 0.000 2.104 289 N HA -0.174 4.566 4.740 0.000 0.000 0.190 289 N C 1.804 177.296 175.510 -0.030 0.000 1.024 289 N CA 1.461 54.520 53.050 0.016 0.000 0.853 289 N CB -0.141 38.340 38.487 -0.010 0.000 1.008 289 N HN 0.144 nan 8.380 nan 0.000 0.424 290 S N 0.636 116.311 115.700 -0.043 0.000 2.382 290 S HA -0.002 4.468 4.470 0.000 0.000 0.228 290 S C 1.782 176.355 174.600 -0.044 0.000 1.027 290 S CA 0.809 58.974 58.200 -0.059 0.000 0.991 290 S CB -0.156 62.996 63.200 -0.080 0.000 0.823 290 S HN 0.221 nan 8.310 nan 0.000 0.469 291 L N 0.906 122.146 121.223 0.029 0.000 2.240 291 L HA 0.103 4.443 4.340 0.000 0.000 0.211 291 L C 2.885 179.625 176.870 -0.217 0.000 1.106 291 L CA 0.793 55.696 54.840 0.106 0.000 0.793 291 L CB -0.436 41.841 42.059 0.363 0.000 0.927 291 L HN 0.288 nan 8.230 nan 0.000 0.446 292 R N 0.684 120.977 120.500 -0.345 0.000 2.081 292 R HA -0.190 4.150 4.340 0.000 0.000 0.235 292 R C 2.218 178.197 176.300 -0.535 0.000 1.131 292 R CA 1.641 57.279 56.100 -0.770 0.000 0.960 292 R CB -0.188 29.865 30.300 -0.411 0.000 0.856 292 R HN 0.343 nan 8.270 nan 0.000 0.436 293 A N 0.915 123.550 122.820 -0.309 0.000 1.930 293 A HA -0.116 4.204 4.320 0.000 0.000 0.217 293 A C 2.198 179.616 177.584 -0.276 0.000 1.175 293 A CA 1.102 52.992 52.037 -0.245 0.000 0.627 293 A CB -0.332 18.578 19.000 -0.151 0.000 0.815 293 A HN 0.329 nan 8.150 nan 0.000 0.443 294 R N -0.967 119.372 120.500 -0.269 0.000 2.092 294 R HA -0.060 4.280 4.340 0.000 0.000 0.231 294 R C 2.500 178.500 176.300 -0.500 0.000 1.119 294 R CA 1.184 57.139 56.100 -0.240 0.000 0.970 294 R CB -0.303 29.966 30.300 -0.052 0.000 0.864 294 R HN 0.569 nan 8.270 nan 0.000 0.440 295 R N 1.175 121.049 120.500 -1.043 0.000 2.094 295 R HA -0.190 4.150 4.340 0.000 0.000 0.239 295 R C 1.151 177.022 176.300 -0.715 0.000 1.137 295 R CA 2.241 57.457 56.100 -1.473 0.000 0.943 295 R CB -0.232 29.026 30.300 -1.736 0.000 0.850 295 R HN 0.135 nan 8.270 nan 0.000 0.433 296 D N -0.197 119.878 120.400 -0.542 0.000 2.144 296 D HA -0.162 4.478 4.640 0.000 0.000 0.199 296 D C 2.013 178.155 176.300 -0.262 0.000 0.984 296 D CA 1.069 54.861 54.000 -0.347 0.000 0.834 296 D CB -0.239 40.394 40.800 -0.278 0.000 0.955 296 D HN 0.259 nan 8.370 nan 0.000 0.465 297 R N -0.142 120.207 120.500 -0.252 0.000 2.073 297 R HA -0.112 4.228 4.340 0.000 0.000 0.234 297 R C 2.218 178.411 176.300 -0.178 0.000 1.134 297 R CA 0.745 56.737 56.100 -0.180 0.000 0.952 297 R CB -0.373 29.838 30.300 -0.149 0.000 0.850 297 R HN 0.094 nan 8.270 nan 0.000 0.433 298 L N 0.370 121.464 121.223 -0.214 0.000 1.994 298 L HA -0.072 4.269 4.340 0.000 0.000 0.208 298 L C 2.233 178.967 176.870 -0.226 0.000 1.071 298 L CA 2.238 56.959 54.840 -0.199 0.000 0.745 298 L CB -0.863 41.112 42.059 -0.140 0.000 0.892 298 L HN 0.243 nan 8.230 nan 0.000 0.431 299 A N -0.407 122.272 122.820 -0.234 0.000 1.892 299 A HA -0.238 4.082 4.320 0.000 0.000 0.218 299 A C 2.459 179.951 177.584 -0.154 0.000 1.188 299 A CA 2.405 54.325 52.037 -0.195 0.000 0.631 299 A CB -1.379 17.502 19.000 -0.198 0.000 0.822 299 A HN 0.620 nan 8.150 nan 0.000 0.447 300 A N -0.719 122.013 122.820 -0.146 0.000 1.908 300 A HA 0.080 4.400 4.320 0.000 0.000 0.218 300 A C 2.449 179.982 177.584 -0.084 0.000 1.181 300 A CA 2.135 54.108 52.037 -0.106 0.000 0.627 300 A CB -1.438 17.500 19.000 -0.103 0.000 0.818 300 A HN 0.797 nan 8.150 nan 0.000 0.445 301 G N -0.340 108.399 108.800 -0.102 0.000 2.404 301 G HA2 -0.128 3.832 3.960 0.000 0.000 0.215 301 G HA3 -0.128 3.832 3.960 0.000 0.000 0.215 301 G C 1.568 176.434 174.900 -0.056 0.000 1.174 301 G CA 0.973 46.027 45.100 -0.077 0.000 0.780 301 G HN 0.423 nan 8.290 nan 0.000 0.537 302 L N 0.376 121.518 121.223 -0.135 0.000 2.046 302 L HA -0.094 4.247 4.340 0.000 0.000 0.208 302 L C 3.192 180.136 176.870 0.124 0.000 1.077 302 L CA 1.584 56.361 54.840 -0.104 0.000 0.747 302 L CB -0.905 40.866 42.059 -0.481 0.000 0.896 302 L HN 0.176 nan 8.230 nan 0.000 0.432 303 T N -0.906 113.659 114.554 0.018 0.000 2.684 303 T HA -0.257 4.093 4.350 0.000 0.000 0.267 303 T C 1.798 176.521 174.700 0.038 0.000 1.036 303 T CA 1.655 63.774 62.100 0.032 0.000 1.148 303 T CB -0.151 68.703 68.868 -0.024 0.000 0.863 303 T HN 0.385 nan 8.240 nan 0.000 0.436 304 E N 0.450 120.661 120.200 0.019 0.000 2.106 304 E HA -0.092 4.258 4.350 0.000 0.000 0.192 304 E C 2.159 178.783 176.600 0.040 0.000 0.984 304 E CA 0.783 57.192 56.400 0.015 0.000 0.806 304 E CB -0.202 29.497 29.700 -0.000 0.000 0.750 304 E HN 0.504 nan 8.360 nan 0.000 0.458 305 I N -0.304 120.318 120.570 0.088 0.000 2.226 305 I HA -0.159 4.012 4.170 0.000 0.000 0.245 305 I C 1.774 177.924 176.117 0.054 0.000 1.100 305 I CA 1.425 62.792 61.300 0.111 0.000 1.374 305 I CB -0.032 38.111 38.000 0.238 0.000 1.057 305 I HN 0.457 nan 8.210 nan 0.000 0.413 306 G N -0.531 108.310 108.800 0.068 0.000 2.234 306 G HA2 -0.150 3.810 3.960 0.000 0.000 0.153 306 G HA3 -0.150 3.810 3.960 0.000 0.000 0.153 306 G C 0.135 175.014 174.900 -0.035 0.000 1.013 306 G CA -0.759 44.334 45.100 -0.011 0.000 0.712 306 G HN 0.115 nan 8.290 nan 0.000 0.491 307 F N 1.629 121.574 119.950 -0.008 0.000 2.553 307 F HA 0.484 5.011 4.527 -0.000 0.000 0.356 307 F C 1.225 177.008 175.800 -0.028 0.000 1.142 307 F CA 0.509 58.505 58.000 -0.006 0.000 1.322 307 F CB 0.916 39.912 39.000 -0.007 0.000 1.126 307 F HN 0.236 nan 8.300 nan 0.000 0.599 308 A N 3.258 126.176 122.820 0.164 0.000 2.310 308 A HA 0.546 4.866 4.320 0.000 0.000 0.300 308 A C -0.612 177.013 177.584 0.069 0.000 1.269 308 A CA -0.525 51.540 52.037 0.048 0.000 0.909 308 A CB -0.239 18.751 19.000 -0.017 0.000 1.144 308 A HN 0.515 nan 8.150 nan 0.000 0.540 309 V N 4.702 124.612 119.914 -0.007 0.000 2.481 309 V HA 0.257 4.377 4.120 0.000 0.000 0.286 309 V C 0.333 176.368 176.094 -0.097 0.000 1.042 309 V CA -0.596 61.715 62.300 0.019 0.000 0.928 309 V CB 1.110 32.918 31.823 -0.026 0.000 0.986 309 V HN 0.888 nan 8.190 nan 0.000 0.462 310 H N 1.755 120.859 119.070 0.057 0.000 2.488 310 H HA 0.285 4.841 4.556 0.000 0.000 0.347 310 H C -0.660 174.661 175.328 -0.011 0.000 1.174 310 H CA -0.761 55.298 56.048 0.018 0.000 1.307 310 H CB 1.411 31.254 29.762 0.135 0.000 1.517 310 H HN 0.632 nan 8.280 nan 0.000 0.554 311 D N 0.587 120.985 120.400 -0.004 0.000 2.423 311 D HA 0.022 4.662 4.640 0.000 0.000 0.238 311 D C 0.062 176.322 176.300 -0.068 0.000 1.142 311 D CA 0.494 54.406 54.000 -0.146 0.000 0.884 311 D CB 0.985 41.648 40.800 -0.229 0.000 1.199 311 D HN 0.304 nan 8.370 nan 0.000 0.438 312 S N 1.214 116.774 115.700 -0.233 0.000 2.672 312 S HA 0.318 4.789 4.470 0.000 0.000 0.291 312 S C -0.676 173.833 174.600 -0.151 0.000 1.145 312 S CA -0.655 57.533 58.200 -0.020 0.000 1.013 312 S CB 0.303 63.617 63.200 0.190 0.000 1.017 312 S HN 0.364 nan 8.310 nan 0.000 0.487 313 Y N 3.059 123.501 120.300 0.236 0.000 2.467 313 Y HA 0.502 5.052 4.550 0.000 0.000 0.250 313 Y C 1.346 177.276 175.900 0.050 0.000 1.155 313 Y CA 0.184 58.394 58.100 0.184 0.000 1.249 313 Y CB 1.174 39.663 38.460 0.047 0.000 1.146 313 Y HN 0.840 nan 8.280 nan 0.000 0.524 314 G N -0.958 107.930 108.800 0.146 0.000 2.488 314 G HA2 0.429 4.389 3.960 0.000 0.000 0.301 314 G HA3 0.429 4.389 3.960 0.000 0.000 0.301 314 G C -0.484 174.337 174.900 -0.130 0.000 1.339 314 G CA -0.199 44.732 45.100 -0.281 0.000 0.803 314 G HN 0.357 nan 8.290 nan 0.000 0.482 315 T N -3.398 110.908 114.554 -0.414 0.000 0.541 315 T HA -0.160 4.190 4.350 0.000 0.000 0.774 315 T C 0.335 174.734 174.700 -0.502 0.000 0.992 315 T CA 1.524 63.116 62.100 -0.846 0.000 4.077 315 T CB -1.181 67.060 68.868 -1.045 0.000 2.303 315 T HN 2.330 nan 8.240 nan 0.000 0.398 316 Y N 0.175 119.884 120.300 -0.986 0.000 2.756 316 Y HA 0.760 5.310 4.550 -0.000 0.000 0.300 316 Y C -0.078 174.638 175.900 -1.972 0.000 1.113 316 Y CA -2.842 54.432 58.100 -1.377 0.000 1.291 316 Y CB -0.848 37.055 38.460 -0.929 0.000 1.175 316 Y HN 0.597 nan 8.280 nan 0.000 0.534 317 F N 2.159 121.793 119.950 -0.527 0.000 2.522 317 F HA 0.685 5.212 4.527 0.000 0.000 0.324 317 F C -0.445 175.446 175.800 0.152 0.000 1.077 317 F CA -1.576 56.288 58.000 -0.227 0.000 0.944 317 F CB 2.085 40.983 39.000 -0.171 0.000 1.175 317 F HN -0.087 nan 8.300 nan 0.000 0.468 318 L N 0.190 121.697 121.223 0.473 0.000 2.350 318 L HA 0.877 5.217 4.340 0.000 0.000 0.260 318 L C -1.306 175.785 176.870 0.369 0.000 1.015 318 L CA -1.121 53.969 54.840 0.417 0.000 0.821 318 L CB 1.351 43.645 42.059 0.392 0.000 1.370 318 L HN 0.595 nan 8.230 nan 0.000 0.416 319 C N 1.533 121.032 119.300 0.332 0.000 2.411 319 C HA 1.013 5.473 4.460 0.000 0.000 0.330 319 C C 0.455 175.684 174.990 0.399 0.000 1.224 319 C CA 0.152 59.362 59.018 0.319 0.000 1.770 319 C CB 0.573 28.438 27.740 0.208 0.000 2.297 319 C HN 1.175 nan 8.230 nan 0.000 0.507 320 A N 1.761 124.839 122.820 0.430 0.000 2.556 320 A HA 0.768 5.088 4.320 0.000 0.000 0.294 320 A C -1.783 176.072 177.584 0.453 0.000 1.091 320 A CA -0.274 52.020 52.037 0.428 0.000 0.704 320 A CB 1.483 20.615 19.000 0.221 0.000 1.300 320 A HN 0.752 nan 8.150 nan 0.000 0.406 321 D N 0.885 121.545 120.400 0.434 0.000 2.492 321 D HA 0.548 5.188 4.640 0.000 0.000 0.248 321 D C -2.314 174.125 176.300 0.231 0.000 1.101 321 D CA -1.838 52.346 54.000 0.306 0.000 0.840 321 D CB 2.196 43.156 40.800 0.266 0.000 1.209 321 D HN 0.115 nan 8.370 nan 0.000 0.524 322 P HA 0.191 nan 4.420 nan 0.000 0.261 322 P C 0.967 178.173 177.300 -0.156 0.000 1.352 322 P CA -0.084 62.871 63.100 -0.242 0.000 0.891 322 P CB 0.448 31.722 31.700 -0.711 0.000 1.383 323 R N 0.904 121.351 120.500 -0.089 0.000 2.105 323 R HA -0.088 4.253 4.340 0.000 0.000 0.239 323 R C -0.583 175.646 176.300 -0.118 0.000 1.135 323 R CA 1.843 57.875 56.100 -0.112 0.000 0.967 323 R CB -1.924 28.267 30.300 -0.181 0.000 0.861 323 R HN 0.307 nan 8.270 nan 0.000 0.442 324 P HA -0.082 nan 4.420 nan 0.000 0.226 324 P C 0.713 177.940 177.300 -0.122 0.000 1.153 324 P CA 1.003 64.039 63.100 -0.106 0.000 0.777 324 P CB 0.082 31.730 31.700 -0.085 0.000 0.794 325 L N -2.332 118.805 121.223 -0.143 0.000 2.554 325 L HA 0.184 4.524 4.340 0.000 0.000 0.226 325 L C 1.445 178.204 176.870 -0.186 0.000 1.137 325 L CA 0.861 55.636 54.840 -0.109 0.000 0.863 325 L CB -0.811 41.208 42.059 -0.067 0.000 0.985 325 L HN 0.142 nan 8.230 nan 0.000 0.451 326 G N -0.939 107.720 108.800 -0.235 0.000 2.148 326 G HA2 -0.282 3.678 3.960 0.000 0.000 0.203 326 G HA3 -0.282 3.678 3.960 0.000 0.000 0.203 326 G C -0.236 174.355 174.900 -0.514 0.000 0.993 326 G CA -0.606 44.273 45.100 -0.369 0.000 0.661 326 G HN 0.287 nan 8.290 nan 0.000 0.518 327 Y N 0.846 121.097 120.300 -0.082 0.000 2.587 327 Y HA 0.500 5.050 4.550 0.000 0.000 0.328 327 Y C 0.877 176.754 175.900 -0.038 0.000 0.980 327 Y CA -0.813 57.261 58.100 -0.043 0.000 1.272 327 Y CB 1.488 39.896 38.460 -0.086 0.000 1.094 327 Y HN 0.089 nan 8.280 nan 0.000 0.503 328 D N 0.817 121.285 120.400 0.113 0.000 2.339 328 D HA -0.058 4.582 4.640 0.000 0.000 0.217 328 D C -0.423 176.032 176.300 0.258 0.000 1.050 328 D CA 0.733 54.820 54.000 0.144 0.000 0.856 328 D CB 0.373 41.217 40.800 0.072 0.000 0.922 328 D HN 0.403 nan 8.370 nan 0.000 0.518 329 D N -0.548 119.982 120.400 0.217 0.000 2.454 329 D HA 0.205 4.845 4.640 0.000 0.000 0.247 329 D C 0.301 176.722 176.300 0.201 0.000 1.129 329 D CA -0.208 53.896 54.000 0.175 0.000 0.877 329 D CB 1.419 42.307 40.800 0.147 0.000 1.082 329 D HN -0.259 nan 8.370 nan 0.000 0.537 330 S N 1.140 116.931 115.700 0.152 0.000 2.446 330 S HA -0.053 4.417 4.470 0.000 0.000 0.225 330 S C 1.811 176.521 174.600 0.183 0.000 1.016 330 S CA 0.573 58.875 58.200 0.170 0.000 0.943 330 S CB 0.364 63.628 63.200 0.106 0.000 0.786 330 S HN 0.523 nan 8.310 nan 0.000 0.508 331 T N 1.993 116.604 114.554 0.094 0.000 2.777 331 T HA -0.032 4.318 4.350 0.000 0.000 0.266 331 T C 1.764 176.501 174.700 0.061 0.000 1.040 331 T CA 0.911 63.039 62.100 0.046 0.000 1.141 331 T CB -0.155 68.714 68.868 0.001 0.000 0.868 331 T HN 0.233 nan 8.240 nan 0.000 0.444 332 E N 0.594 120.852 120.200 0.096 0.000 2.047 332 E HA -0.045 4.305 4.350 0.000 0.000 0.191 332 E C 1.866 178.535 176.600 0.115 0.000 0.987 332 E CA 0.731 57.188 56.400 0.094 0.000 0.799 332 E CB -0.439 29.330 29.700 0.115 0.000 0.752 332 E HN 0.552 nan 8.360 nan 0.000 0.449 333 F N 0.996 120.957 119.950 0.017 0.000 2.091 333 F HA -0.307 4.220 4.527 0.000 0.000 0.299 333 F C 2.480 178.245 175.800 -0.058 0.000 1.103 333 F CA 1.696 59.673 58.000 -0.038 0.000 1.228 333 F CB -0.350 38.639 39.000 -0.019 0.000 0.984 333 F HN 0.025 nan 8.300 nan 0.000 0.477 334 C N 0.453 119.776 119.300 0.038 0.000 2.435 334 C HA -0.010 4.450 4.460 0.000 0.000 0.279 334 C C 3.152 178.056 174.990 -0.143 0.000 1.321 334 C CA 0.927 59.886 59.018 -0.098 0.000 1.752 334 C CB -1.801 25.934 27.740 -0.008 0.000 1.959 334 C HN 0.674 nan 8.230 nan 0.000 0.500 335 A N 0.398 123.164 122.820 -0.090 0.000 1.902 335 A HA 0.062 4.382 4.320 0.000 0.000 0.217 335 A C 2.295 179.820 177.584 -0.099 0.000 1.181 335 A CA 2.061 54.049 52.037 -0.082 0.000 0.623 335 A CB -0.730 18.243 19.000 -0.046 0.000 0.818 335 A HN 0.570 nan 8.150 nan 0.000 0.443 336 A N -1.268 121.478 122.820 -0.123 0.000 2.072 336 A HA 0.233 4.553 4.320 0.000 0.000 0.216 336 A C 1.951 179.424 177.584 -0.185 0.000 1.156 336 A CA 1.077 53.038 52.037 -0.127 0.000 0.701 336 A CB -0.436 18.506 19.000 -0.096 0.000 0.816 336 A HN 0.434 nan 8.150 nan 0.000 0.458 337 L N 0.557 121.601 121.223 -0.297 0.000 2.021 337 L HA -0.119 4.221 4.340 0.000 0.000 0.215 337 L C -0.727 176.039 176.870 -0.172 0.000 1.074 337 L CA 2.594 57.236 54.840 -0.330 0.000 0.760 337 L CB -1.041 40.761 42.059 -0.430 0.000 0.889 337 L HN 0.192 nan 8.230 nan 0.000 0.433 338 P HA -0.144 nan 4.420 nan 0.000 0.216 338 P C 1.496 178.762 177.300 -0.057 0.000 1.153 338 P CA 1.240 64.295 63.100 -0.074 0.000 0.848 338 P CB -0.006 31.658 31.700 -0.060 0.000 0.787 339 E N -0.318 119.846 120.200 -0.060 0.000 2.072 339 E HA -0.162 4.188 4.350 0.000 0.000 0.190 339 E C 1.977 178.552 176.600 -0.041 0.000 0.982 339 E CA 1.068 57.442 56.400 -0.042 0.000 0.803 339 E CB -0.240 29.438 29.700 -0.036 0.000 0.755 339 E HN 0.212 nan 8.360 nan 0.000 0.453 340 K N 0.257 120.619 120.400 -0.063 0.000 2.116 340 K HA -0.026 4.294 4.320 0.000 0.000 0.203 340 K C 1.708 178.282 176.600 -0.043 0.000 1.052 340 K CA 0.784 57.040 56.287 -0.052 0.000 0.952 340 K CB 0.486 32.939 32.500 -0.079 0.000 0.729 340 K HN -0.044 nan 8.250 nan 0.000 0.446 341 V N -1.514 118.363 119.914 -0.061 0.000 3.480 341 V HA 0.169 4.289 4.120 0.000 0.000 0.263 341 V C 0.707 176.789 176.094 -0.019 0.000 1.442 341 V CA 0.533 62.810 62.300 -0.038 0.000 1.053 341 V CB 1.146 32.931 31.823 -0.063 0.000 0.846 341 V HN 0.490 nan 8.190 nan 0.000 0.440 342 G N 1.109 109.892 108.800 -0.029 0.000 2.137 342 G HA2 -0.186 3.774 3.960 0.000 0.000 0.237 342 G HA3 -0.186 3.774 3.960 0.000 0.000 0.237 342 G C -0.079 174.818 174.900 -0.006 0.000 1.002 342 G CA 0.307 45.400 45.100 -0.013 0.000 0.702 342 G HN 0.528 nan 8.290 nan 0.000 0.515 343 V N -0.313 119.592 119.914 -0.015 0.000 2.789 343 V HA 0.898 5.018 4.120 0.000 0.000 0.311 343 V C 0.286 176.368 176.094 -0.021 0.000 1.073 343 V CA -0.361 61.944 62.300 0.009 0.000 0.921 343 V CB 1.971 33.829 31.823 0.058 0.000 1.009 343 V HN 1.310 nan 8.190 nan 0.000 0.426 344 A N 2.778 125.593 122.820 -0.009 0.000 2.355 344 A HA 1.046 5.366 4.320 0.000 0.000 0.324 344 A C -0.260 177.294 177.584 -0.050 0.000 1.117 344 A CA -0.011 51.999 52.037 -0.045 0.000 0.785 344 A CB 1.725 20.700 19.000 -0.041 0.000 1.254 344 A HN 1.671 nan 8.150 nan 0.000 0.453 345 A N 1.213 123.960 122.820 -0.123 0.000 2.593 345 A HA 0.758 5.078 4.320 0.000 0.000 0.290 345 A C -1.266 176.198 177.584 -0.201 0.000 1.126 345 A CA -0.503 51.396 52.037 -0.230 0.000 0.695 345 A CB 0.898 19.571 19.000 -0.544 0.000 1.290 345 A HN 0.702 nan 8.150 nan 0.000 0.414 346 I N 1.606 122.059 120.570 -0.195 0.000 2.377 346 I HA 0.422 4.593 4.170 0.000 0.000 0.293 346 I C -2.401 173.670 176.117 -0.077 0.000 0.987 346 I CA -2.373 58.828 61.300 -0.165 0.000 1.185 346 I CB 1.059 38.997 38.000 -0.103 0.000 1.341 346 I HN 0.370 nan 8.210 nan 0.000 0.455 347 P HA 0.163 nan 4.420 nan 0.000 0.277 347 P C 0.522 177.878 177.300 0.093 0.000 1.240 347 P CA -0.528 62.575 63.100 0.005 0.000 0.798 347 P CB 1.141 32.831 31.700 -0.016 0.000 0.979 348 M N 3.111 122.802 119.600 0.152 0.000 2.374 348 M HA -0.140 4.340 4.480 0.000 0.000 0.264 348 M C 1.818 178.234 176.300 0.193 0.000 1.067 348 M CA 1.891 57.349 55.300 0.264 0.000 1.103 348 M CB -1.499 31.219 32.600 0.197 0.000 1.402 348 M HN 0.407 nan 8.290 nan 0.000 0.444 349 S N -0.134 115.599 115.700 0.055 0.000 2.440 349 S HA -0.121 4.349 4.470 0.000 0.000 0.240 349 S C 1.984 176.527 174.600 -0.096 0.000 1.014 349 S CA 1.133 59.319 58.200 -0.023 0.000 0.980 349 S CB -1.115 62.059 63.200 -0.042 0.000 0.775 349 S HN 0.588 nan 8.310 nan 0.000 0.499 350 A N 0.053 122.751 122.820 -0.204 0.000 2.167 350 A HA 0.374 4.694 4.320 0.000 0.000 0.214 350 A C 1.185 178.477 177.584 -0.487 0.000 1.151 350 A CA 0.372 52.146 52.037 -0.438 0.000 0.735 350 A CB -0.611 17.887 19.000 -0.837 0.000 0.802 350 A HN 0.635 nan 8.150 nan 0.000 0.467 351 F N -1.716 118.164 119.950 -0.117 0.000 2.683 351 F HA 0.288 4.816 4.527 0.001 0.000 0.306 351 F C 0.445 175.890 175.800 -0.591 0.000 1.102 351 F CA -0.759 57.104 58.000 -0.229 0.000 1.244 351 F CB 0.028 38.877 39.000 -0.252 0.000 1.029 351 F HN 0.011 nan 8.300 nan 0.000 0.545 352 C N 0.075 119.205 119.300 -0.283 0.000 2.562 352 C HA 0.342 4.803 4.460 0.000 0.000 0.332 352 C C 0.058 174.945 174.990 -0.171 0.000 1.201 352 C CA -1.032 57.742 59.018 -0.408 0.000 1.803 352 C CB 1.464 29.066 27.740 -0.230 0.000 2.328 352 C HN 0.230 nan 8.230 nan 0.000 0.500 353 D N 2.520 122.869 120.400 -0.086 0.000 2.338 353 D HA 0.112 4.752 4.640 0.000 0.000 0.255 353 D C -1.168 175.173 176.300 0.068 0.000 1.237 353 D CA -1.108 52.995 54.000 0.173 0.000 0.883 353 D CB 1.025 41.947 40.800 0.204 0.000 1.087 353 D HN 0.312 nan 8.370 nan 0.000 0.485 354 P HA -0.058 nan 4.420 nan 0.000 0.231 354 P C 0.017 177.328 177.300 0.019 0.000 1.154 354 P CA 0.395 63.509 63.100 0.022 0.000 0.762 354 P CB 0.094 31.797 31.700 0.005 0.000 0.790 365 V N 2.886 122.776 119.914 -0.041 0.000 2.307 365 V HA -0.177 3.943 4.120 0.000 0.000 0.245 365 V C 2.069 178.106 176.094 -0.096 0.000 1.045 365 V CA 1.532 63.766 62.300 -0.110 0.000 1.024 365 V CB -0.672 30.939 31.823 -0.353 0.000 0.651 365 V HN 0.641 nan 8.190 nan 0.000 0.449 366 W N 1.950 123.282 121.300 0.053 0.000 2.304 366 W HA -0.297 4.363 4.660 0.000 0.000 0.315 366 W C 2.441 178.926 176.519 -0.057 0.000 1.233 366 W CA 1.728 59.058 57.345 -0.025 0.000 1.261 366 W CB -1.043 28.384 29.460 -0.056 0.000 1.150 366 W HN 0.525 nan 8.180 nan 0.000 0.494 367 N N -1.442 117.299 118.700 0.069 0.000 2.519 367 N HA -0.174 4.566 4.740 0.000 0.000 0.186 367 N C 1.215 176.590 175.510 -0.225 0.000 1.062 367 N CA 1.531 54.507 53.050 -0.122 0.000 0.910 367 N CB -0.642 37.698 38.487 -0.245 0.000 0.958 367 N HN 0.278 nan 8.380 nan 0.000 0.445 368 H N -0.378 118.735 119.070 0.072 0.000 2.592 368 H HA 0.266 4.822 4.556 0.000 0.000 0.265 368 H C 0.431 175.795 175.328 0.061 0.000 0.955 368 H CA -0.181 55.897 56.048 0.050 0.000 1.175 368 H CB 0.576 30.357 29.762 0.033 0.000 1.433 368 H HN 0.199 nan 8.280 nan 0.000 0.537 369 L N 1.372 122.689 121.223 0.156 0.000 2.453 369 L HA 0.264 4.605 4.340 0.000 0.000 0.261 369 L C -0.015 176.928 176.870 0.122 0.000 1.179 369 L CA -0.377 54.547 54.840 0.140 0.000 0.813 369 L CB 1.338 43.443 42.059 0.077 0.000 1.110 369 L HN -0.204 nan 8.230 nan 0.000 0.466 370 V N 2.056 122.043 119.914 0.123 0.000 2.709 370 V HA 0.402 4.522 4.120 0.000 0.000 0.308 370 V C -0.242 175.804 176.094 -0.079 0.000 1.062 370 V CA -0.731 61.563 62.300 -0.010 0.000 0.901 370 V CB 2.089 33.889 31.823 -0.038 0.000 1.003 370 V HN 0.669 nan 8.190 nan 0.000 0.425 371 R N 2.995 123.402 120.500 -0.155 0.000 2.254 371 R HA 0.601 4.941 4.340 0.000 0.000 0.318 371 R C -1.704 174.466 176.300 -0.217 0.000 1.031 371 R CA -0.267 55.778 56.100 -0.092 0.000 0.905 371 R CB 0.737 30.956 30.300 -0.135 0.000 1.050 371 R HN 0.548 nan 8.270 nan 0.000 0.456 372 F N 1.076 121.104 119.950 0.130 0.000 2.508 372 F HA 0.325 4.852 4.527 0.001 0.000 0.325 372 F C 0.444 176.358 175.800 0.190 0.000 1.090 372 F CA -0.568 57.508 58.000 0.126 0.000 0.945 372 F CB 2.341 41.378 39.000 0.061 0.000 1.156 372 F HN 0.317 nan 8.300 nan 0.000 0.463 373 T N 3.544 118.275 114.554 0.295 0.000 2.837 373 T HA 0.273 4.624 4.350 0.000 0.000 0.285 373 T C 0.207 174.875 174.700 -0.053 0.000 0.984 373 T CA -0.303 61.817 62.100 0.033 0.000 1.049 373 T CB 0.425 69.284 68.868 -0.015 0.000 0.947 373 T HN 0.472 nan 8.240 nan 0.000 0.472 374 F N -0.713 119.192 119.950 -0.075 0.000 2.683 374 F HA 0.291 4.818 4.527 0.001 0.000 0.306 374 F C 1.160 176.850 175.800 -0.183 0.000 1.102 374 F CA -1.535 56.401 58.000 -0.108 0.000 1.244 374 F CB -1.217 37.730 39.000 -0.087 0.000 1.029 374 F HN 0.515 nan 8.300 nan 0.000 0.545 375 C N 1.330 120.371 119.300 -0.431 0.000 3.247 375 C HA 0.517 4.977 4.460 0.000 0.000 0.573 375 C C 0.211 175.037 174.990 -0.272 0.000 1.106 375 C CA -0.902 57.877 59.018 -0.399 0.000 1.209 375 C CB -1.891 25.300 27.740 -0.914 0.000 1.460 375 C HN 0.167 nan 8.230 nan 0.000 0.634 376 K N 0.941 121.268 120.400 -0.121 0.000 2.295 376 K HA 0.483 4.803 4.320 0.000 0.000 0.239 376 K C -0.042 176.537 176.600 -0.034 0.000 0.991 376 K CA -0.632 55.605 56.287 -0.082 0.000 0.845 376 K CB 1.282 33.749 32.500 -0.054 0.000 1.197 376 K HN 0.545 nan 8.250 nan 0.000 0.441 377 R N 1.335 121.825 120.500 -0.018 0.000 2.585 377 R HA -0.042 4.298 4.340 0.000 0.000 0.275 377 R C 0.714 177.010 176.300 -0.006 0.000 1.018 377 R CA -0.045 56.054 56.100 -0.003 0.000 1.072 377 R CB 0.258 30.563 30.300 0.009 0.000 0.953 377 R HN 0.547 nan 8.270 nan 0.000 0.419 378 D N 2.112 122.508 120.400 -0.008 0.000 2.157 378 D HA -0.213 4.427 4.640 0.000 0.000 0.191 378 D C 0.862 177.154 176.300 -0.013 0.000 1.004 378 D CA 1.791 55.782 54.000 -0.015 0.000 0.854 378 D CB 0.137 40.927 40.800 -0.018 0.000 0.936 378 D HN 0.520 nan 8.370 nan 0.000 0.446 379 D N -0.826 119.570 120.400 -0.006 0.000 2.213 379 D HA -0.029 4.611 4.640 0.000 0.000 0.205 379 D C 1.976 178.275 176.300 -0.002 0.000 0.961 379 D CA 0.644 54.641 54.000 -0.005 0.000 0.853 379 D CB -0.275 40.525 40.800 0.000 0.000 0.967 379 D HN 0.100 nan 8.370 nan 0.000 0.496 380 T N 0.969 115.523 114.554 -0.000 0.000 2.788 380 T HA -0.118 4.232 4.350 0.000 0.000 0.268 380 T C 1.851 176.550 174.700 -0.001 0.000 1.044 380 T CA 0.503 62.604 62.100 0.001 0.000 1.139 380 T CB -0.188 68.681 68.868 0.002 0.000 0.867 380 T HN 0.041 nan 8.240 nan 0.000 0.454 381 L N 1.398 122.618 121.223 -0.006 0.000 2.056 381 L HA -0.054 4.286 4.340 0.000 0.000 0.207 381 L C 1.856 178.716 176.870 -0.016 0.000 1.078 381 L CA 1.810 56.645 54.840 -0.007 0.000 0.749 381 L CB -0.565 41.490 42.059 -0.007 0.000 0.901 381 L HN 0.064 nan 8.230 nan 0.000 0.433 382 D N -0.664 119.726 120.400 -0.018 0.000 2.144 382 D HA -0.204 4.436 4.640 0.000 0.000 0.199 382 D C 2.067 178.361 176.300 -0.010 0.000 0.984 382 D CA 1.133 55.122 54.000 -0.020 0.000 0.834 382 D CB 0.012 40.801 40.800 -0.019 0.000 0.955 382 D HN 0.377 nan 8.370 nan 0.000 0.465 383 E N 1.107 121.306 120.200 -0.003 0.000 2.077 383 E HA -0.110 4.240 4.350 0.000 0.000 0.193 383 E C 1.891 178.496 176.600 0.009 0.000 0.989 383 E CA 1.469 57.872 56.400 0.004 0.000 0.800 383 E CB -0.431 29.273 29.700 0.007 0.000 0.746 383 E HN 0.143 nan 8.360 nan 0.000 0.452 384 A N 0.671 123.497 122.820 0.009 0.000 1.883 384 A HA -0.189 4.131 4.320 0.000 0.000 0.217 384 A C 2.437 180.030 177.584 0.015 0.000 1.186 384 A CA 1.830 53.879 52.037 0.020 0.000 0.624 384 A CB -0.882 18.134 19.000 0.028 0.000 0.822 384 A HN 0.364 nan 8.150 nan 0.000 0.444 385 I N -1.254 119.310 120.570 -0.011 0.000 2.163 385 I HA -0.287 3.883 4.170 0.000 0.000 0.243 385 I C 2.769 178.893 176.117 0.012 0.000 1.085 385 I CA 1.682 62.969 61.300 -0.021 0.000 1.347 385 I CB -0.387 37.585 38.000 -0.046 0.000 1.044 385 I HN 0.325 nan 8.210 nan 0.000 0.408 386 R N 0.725 121.231 120.500 0.009 0.000 2.096 386 R HA -0.191 4.149 4.340 0.000 0.000 0.240 386 R C 2.539 178.857 176.300 0.030 0.000 1.139 386 R CA 1.719 57.829 56.100 0.017 0.000 0.952 386 R CB -0.164 30.143 30.300 0.010 0.000 0.854 386 R HN 0.320 nan 8.270 nan 0.000 0.436 387 R N 0.096 120.614 120.500 0.031 0.000 2.073 387 R HA -0.109 4.231 4.340 0.000 0.000 0.234 387 R C 2.369 178.705 176.300 0.060 0.000 1.134 387 R CA 1.329 57.451 56.100 0.037 0.000 0.952 387 R CB -0.361 29.957 30.300 0.030 0.000 0.850 387 R HN 0.233 nan 8.270 nan 0.000 0.433 388 L N 0.984 122.258 121.223 0.086 0.000 2.265 388 L HA -0.156 4.184 4.340 0.000 0.000 0.215 388 L C 2.490 179.458 176.870 0.165 0.000 1.117 388 L CA 1.171 56.106 54.840 0.158 0.000 0.782 388 L CB -0.452 41.724 42.059 0.194 0.000 0.914 388 L HN 0.298 nan 8.230 nan 0.000 0.441 389 S N -0.312 115.452 115.700 0.108 0.000 2.442 389 S HA -0.154 4.316 4.470 0.000 0.000 0.236 389 S C 1.959 176.606 174.600 0.079 0.000 1.007 389 S CA 1.054 59.308 58.200 0.091 0.000 0.965 389 S CB -1.060 62.174 63.200 0.056 0.000 0.773 389 S HN 0.373 nan 8.310 nan 0.000 0.504 390 V N 0.021 119.979 119.914 0.073 0.000 2.828 390 V HA -0.018 4.102 4.120 0.000 0.000 0.260 390 V C 2.028 178.174 176.094 0.086 0.000 1.101 390 V CA 1.516 63.855 62.300 0.066 0.000 1.123 390 V CB -1.227 30.628 31.823 0.054 0.000 0.704 390 V HN 0.563 nan 8.190 nan 0.000 0.493 391 L N 0.464 121.753 121.223 0.111 0.000 2.478 391 L HA 0.222 4.562 4.340 0.000 0.000 0.223 391 L C 2.770 179.700 176.870 0.098 0.000 1.140 391 L CA 0.777 55.702 54.840 0.141 0.000 0.842 391 L CB -0.675 41.474 42.059 0.150 0.000 0.953 391 L HN 0.391 nan 8.230 nan 0.000 0.452 392 A N -0.355 122.503 122.820 0.064 0.000 2.178 392 A HA -0.094 4.226 4.320 0.000 0.000 0.218 392 A C 0.876 178.475 177.584 0.024 0.000 1.157 392 A CA 1.271 53.326 52.037 0.031 0.000 0.689 392 A CB -0.195 18.823 19.000 0.030 0.000 0.787 392 A HN 0.430 nan 8.150 nan 0.000 0.465 393 E N 0.000 120.226 120.200 0.043 0.000 2.725 393 E HA 0.000 4.350 4.350 0.000 0.000 0.291 393 E CA 0.000 56.418 56.400 0.030 0.000 0.976 393 E CB 0.000 29.707 29.700 0.011 0.000 0.812 393 E HN 0.000 nan 8.360 nan 0.000 0.440