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 2uzz_1_A DATA FIRST_RESID 2 DATA SEQUENCE KYDLIIIGSG SVGAAAGYYA TRAGLNVLMT DAHMPPHQHG SHHGDTRLIR DATA SEQUENCE HAYGEGEKYV PLVLRAQMLW DELSRHNEDD PIFVRSGVIN LGPADSTFLA DATA SEQUENCE NVAHSAEQWQ LNVEKLDAQG IMARWPEIRV PDNYIGLFET DSGFLRSELA DATA SEQUENCE IKTWIQLAKE AGCAQLFNCP VTAIRHDDDG VTIETADGEY QAKKAIVCAG DATA SEQUENCE TWVKDLLPEL PVQPVRKVFA WYQADGRYSV KNKFPAFTGE LPNGDQYYGF DATA SEQUENCE PAENDALKIG KHNGGQVIHS ADERVPFAEV VSDGSEAFPF LRNVLPGIGC DATA SEQUENCE CLYGAACTYD NSPDEDFIID TLPGHDNTLL ITGLSGHGFK FASVLGEIAA DATA SEQUENCE DFAQDKKSDF DLTPFRLSRF Q 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.549 176.600 -0.086 0.000 0.988 2 K CA 0.000 56.265 56.287 -0.037 0.000 0.838 2 K CB 0.000 32.432 32.500 -0.113 0.000 1.064 3 Y N 2.089 122.403 120.300 0.023 0.000 2.330 3 Y HA 0.165 4.713 4.550 -0.004 0.000 0.341 3 Y C 1.474 177.376 175.900 0.004 0.000 1.278 3 Y CA 0.181 58.288 58.100 0.011 0.000 1.453 3 Y CB 0.520 38.985 38.460 0.008 0.000 1.342 3 Y HN -0.029 nan 8.280 nan 0.000 0.590 4 D N 0.310 120.804 120.400 0.155 0.000 2.194 4 D HA 0.021 4.659 4.640 -0.004 0.000 0.204 4 D C -0.468 175.883 176.300 0.084 0.000 0.964 4 D CA 1.225 55.273 54.000 0.081 0.000 0.846 4 D CB 0.291 41.117 40.800 0.044 0.000 0.962 4 D HN 0.230 nan 8.370 nan 0.000 0.490 5 L N 0.362 121.652 121.223 0.111 0.000 2.588 5 L HA 0.357 4.694 4.340 -0.004 0.000 0.263 5 L C -1.704 175.181 176.870 0.025 0.000 0.935 5 L CA -0.333 54.549 54.840 0.071 0.000 0.891 5 L CB 2.054 44.147 42.059 0.056 0.000 1.318 5 L HN -0.257 nan 8.230 nan 0.000 0.409 6 I N 5.716 126.290 120.570 0.007 0.000 2.339 6 I HA 0.415 4.582 4.170 -0.004 0.000 0.290 6 I C -0.459 175.641 176.117 -0.028 0.000 0.994 6 I CA -0.385 60.877 61.300 -0.063 0.000 1.191 6 I CB 1.514 39.471 38.000 -0.071 0.000 1.343 6 I HN 0.478 nan 8.210 nan 0.000 0.458 7 I N 7.003 127.546 120.570 -0.045 0.000 2.312 7 I HA 0.138 4.306 4.170 -0.004 0.000 0.291 7 I C 0.937 177.048 176.117 -0.010 0.000 1.031 7 I CA -0.115 61.177 61.300 -0.013 0.000 1.293 7 I CB 1.381 39.378 38.000 -0.004 0.000 1.403 7 I HN 0.581 nan 8.210 nan 0.000 0.484 8 I N 4.931 125.506 120.570 0.008 0.000 2.133 8 I HA -0.051 4.116 4.170 -0.004 0.000 0.238 8 I C 1.551 177.702 176.117 0.056 0.000 1.074 8 I CA 1.133 62.446 61.300 0.022 0.000 1.342 8 I CB -0.244 37.772 38.000 0.028 0.000 1.053 8 I HN 0.624 nan 8.210 nan 0.000 0.404 9 G N -0.284 108.559 108.800 0.071 0.000 2.522 9 G HA2 0.389 4.347 3.960 -0.004 0.000 0.318 9 G HA3 0.389 4.347 3.960 -0.004 0.000 0.318 9 G C 0.144 175.114 174.900 0.117 0.000 1.192 9 G CA -0.126 45.043 45.100 0.115 0.000 0.988 9 G HN 0.232 nan 8.290 nan 0.000 0.480 10 S N 2.208 118.000 115.700 0.154 0.000 3.122 10 S HA 0.349 4.816 4.470 -0.004 0.000 0.249 10 S C 1.282 175.957 174.600 0.125 0.000 1.334 10 S CA -0.137 58.151 58.200 0.147 0.000 1.251 10 S CB 0.461 63.816 63.200 0.258 0.000 1.034 10 S HN 0.632 nan 8.310 nan 0.000 0.478 11 G N 2.417 111.311 108.800 0.156 0.000 3.311 11 G HA2 0.204 4.162 3.960 -0.004 0.000 0.169 11 G HA3 0.204 4.162 3.960 -0.004 0.000 0.169 11 G C 1.341 176.361 174.900 0.201 0.000 1.852 11 G CA 0.224 45.450 45.100 0.211 0.000 1.010 11 G HN 0.655 nan 8.290 nan 0.000 0.530 12 S N -0.981 114.900 115.700 0.301 0.000 2.388 12 S HA -0.016 4.451 4.470 -0.004 0.000 0.223 12 S C 2.255 176.911 174.600 0.093 0.000 1.034 12 S CA 1.365 59.759 58.200 0.323 0.000 0.963 12 S CB -0.219 63.265 63.200 0.473 0.000 0.827 12 S HN 0.131 nan 8.310 nan 0.000 0.481 13 V N 2.076 121.997 119.914 0.012 0.000 2.446 13 V HA 0.141 4.258 4.120 -0.004 0.000 0.244 13 V C 2.870 178.880 176.094 -0.141 0.000 1.039 13 V CA 1.576 63.811 62.300 -0.109 0.000 1.045 13 V CB -1.406 30.356 31.823 -0.101 0.000 0.681 13 V HN 0.627 nan 8.190 nan 0.000 0.459 14 G N -0.263 108.506 108.800 -0.052 0.000 2.422 14 G HA2 -0.135 3.822 3.960 -0.004 0.000 0.218 14 G HA3 -0.135 3.822 3.960 -0.004 0.000 0.218 14 G C 1.737 176.594 174.900 -0.071 0.000 1.140 14 G CA 0.985 46.062 45.100 -0.039 0.000 0.775 14 G HN 0.563 nan 8.290 nan 0.000 0.545 15 A N 1.293 124.077 122.820 -0.059 0.000 1.877 15 A HA 0.265 4.582 4.320 -0.004 0.000 0.216 15 A C 2.822 180.142 177.584 -0.439 0.000 1.186 15 A CA 2.228 54.243 52.037 -0.037 0.000 0.620 15 A CB -0.830 18.312 19.000 0.238 0.000 0.822 15 A HN 0.709 nan 8.150 nan 0.000 0.443 16 A N -0.007 122.180 122.820 -1.054 0.000 1.858 16 A HA 0.123 4.441 4.320 -0.004 0.000 0.216 16 A C 2.561 179.818 177.584 -0.545 0.000 1.190 16 A CA 2.379 53.458 52.037 -1.597 0.000 0.617 16 A CB -1.264 16.854 19.000 -1.470 0.000 0.827 16 A HN 1.183 nan 8.150 nan 0.000 0.443 17 A N -0.563 122.083 122.820 -0.289 0.000 1.927 17 A HA -0.013 4.304 4.320 -0.004 0.000 0.220 17 A C 2.425 179.964 177.584 -0.075 0.000 1.185 17 A CA 2.339 54.317 52.037 -0.099 0.000 0.639 17 A CB -1.499 17.454 19.000 -0.078 0.000 0.820 17 A HN 0.809 nan 8.150 nan 0.000 0.451 18 G N -1.749 106.993 108.800 -0.098 0.000 2.414 18 G HA2 -0.246 3.712 3.960 -0.004 0.000 0.215 18 G HA3 -0.246 3.712 3.960 -0.004 0.000 0.215 18 G C 1.554 176.416 174.900 -0.064 0.000 1.188 18 G CA 1.274 46.346 45.100 -0.046 0.000 0.783 18 G HN 0.627 nan 8.290 nan 0.000 0.537 19 Y N 0.730 120.873 120.300 -0.262 0.000 2.097 19 Y HA -0.221 4.326 4.550 -0.004 0.000 0.282 19 Y C 2.629 178.363 175.900 -0.276 0.000 1.152 19 Y CA 1.817 59.734 58.100 -0.304 0.000 1.136 19 Y CB -0.575 37.609 38.460 -0.459 0.000 0.975 19 Y HN 0.308 nan 8.280 nan 0.000 0.498 20 Y N -0.327 119.773 120.300 -0.333 0.000 2.242 20 Y HA -0.149 4.398 4.550 -0.004 0.000 0.291 20 Y C 2.671 178.417 175.900 -0.257 0.000 1.137 20 Y CA 0.895 58.777 58.100 -0.362 0.000 1.181 20 Y CB -0.610 37.734 38.460 -0.193 0.000 0.989 20 Y HN 0.264 nan 8.280 nan 0.000 0.527 21 A N -0.515 122.284 122.820 -0.035 0.000 1.968 21 A HA -0.120 4.198 4.320 -0.004 0.000 0.217 21 A C 2.136 179.684 177.584 -0.059 0.000 1.169 21 A CA 1.906 53.925 52.037 -0.030 0.000 0.638 21 A CB -0.911 18.086 19.000 -0.005 0.000 0.812 21 A HN 0.387 nan 8.150 nan 0.000 0.446 22 T N -0.747 113.747 114.554 -0.100 0.000 2.937 22 T HA -0.048 4.300 4.350 -0.004 0.000 0.260 22 T C 1.981 176.609 174.700 -0.120 0.000 1.051 22 T CA 1.184 63.233 62.100 -0.085 0.000 1.141 22 T CB -0.159 68.672 68.868 -0.063 0.000 0.879 22 T HN 0.644 nan 8.240 nan 0.000 0.459 23 R N 1.461 121.821 120.500 -0.233 0.000 2.148 23 R HA 0.175 4.513 4.340 -0.004 0.000 0.223 23 R C 2.374 178.601 176.300 -0.122 0.000 1.088 23 R CA 1.031 56.991 56.100 -0.233 0.000 0.985 23 R CB -0.366 29.638 30.300 -0.493 0.000 0.880 23 R HN 0.314 nan 8.270 nan 0.000 0.451 24 A N 0.240 123.002 122.820 -0.097 0.000 2.121 24 A HA 0.128 4.446 4.320 -0.004 0.000 0.218 24 A C 1.479 179.040 177.584 -0.040 0.000 1.154 24 A CA 1.014 53.021 52.037 -0.050 0.000 0.679 24 A CB -0.394 18.585 19.000 -0.036 0.000 0.795 24 A HN 0.637 nan 8.150 nan 0.000 0.458 25 G N -2.212 106.562 108.800 -0.043 0.000 2.141 25 G HA2 -0.090 3.867 3.960 -0.004 0.000 0.195 25 G HA3 -0.090 3.867 3.960 -0.004 0.000 0.195 25 G C -0.297 174.592 174.900 -0.019 0.000 1.012 25 G CA 0.047 45.130 45.100 -0.028 0.000 0.696 25 G HN 0.334 nan 8.290 nan 0.000 0.508 26 L N 0.435 121.648 121.223 -0.016 0.000 2.360 26 L HA 0.568 4.905 4.340 -0.004 0.000 0.271 26 L C 0.560 177.442 176.870 0.020 0.000 1.057 26 L CA -1.084 53.756 54.840 -0.000 0.000 0.803 26 L CB 1.240 43.300 42.059 0.002 0.000 1.207 26 L HN 0.134 nan 8.230 nan 0.000 0.445 27 N N 1.369 120.092 118.700 0.039 0.000 2.448 27 N HA 0.199 4.936 4.740 -0.004 0.000 0.250 27 N C -1.257 174.364 175.510 0.186 0.000 1.136 27 N CA 0.014 53.114 53.050 0.082 0.000 0.953 27 N CB 0.310 38.813 38.487 0.027 0.000 1.251 27 N HN 0.250 nan 8.380 nan 0.000 0.502 28 V N 4.116 124.122 119.914 0.153 0.000 2.547 28 V HA 0.439 4.557 4.120 -0.004 0.000 0.299 28 V C 0.346 176.432 176.094 -0.013 0.000 1.040 28 V CA -0.906 61.443 62.300 0.081 0.000 0.913 28 V CB 2.133 33.964 31.823 0.014 0.000 0.992 28 V HN 0.414 nan 8.190 nan 0.000 0.449 29 L N 4.894 125.971 121.223 -0.243 0.000 2.313 29 L HA 0.621 4.959 4.340 -0.004 0.000 0.283 29 L C -0.597 176.100 176.870 -0.287 0.000 1.013 29 L CA -0.403 54.138 54.840 -0.500 0.000 0.816 29 L CB 1.513 42.945 42.059 -1.047 0.000 1.236 29 L HN 0.649 nan 8.230 nan 0.000 0.419 30 M N 4.089 123.540 119.600 -0.248 0.000 2.268 30 M HA 0.408 4.885 4.480 -0.004 0.000 0.344 30 M C -0.457 175.763 176.300 -0.134 0.000 1.106 30 M CA -0.432 54.799 55.300 -0.116 0.000 1.010 30 M CB 1.996 34.593 32.600 -0.005 0.000 1.649 30 M HN 0.565 nan 8.290 nan 0.000 0.443 31 T N -0.512 114.037 114.554 -0.008 0.000 2.907 31 T HA 0.788 5.135 4.350 -0.004 0.000 0.292 31 T C -1.195 173.617 174.700 0.187 0.000 1.043 31 T CA -0.853 61.269 62.100 0.037 0.000 1.003 31 T CB 2.443 71.279 68.868 -0.054 0.000 1.084 31 T HN 0.604 nan 8.240 nan 0.000 0.483 32 D N -0.939 119.604 120.400 0.237 0.000 2.626 32 D HA 0.677 5.314 4.640 -0.004 0.000 0.278 32 D C 0.675 177.047 176.300 0.119 0.000 1.211 32 D CA -0.337 53.794 54.000 0.218 0.000 0.903 32 D CB 1.568 42.530 40.800 0.270 0.000 1.408 32 D HN 0.649 nan 8.370 nan 0.000 0.454 33 A N -0.273 122.586 122.820 0.065 0.000 2.081 33 A HA 0.166 4.484 4.320 -0.004 0.000 0.214 33 A C 0.546 177.853 177.584 -0.462 0.000 1.158 33 A CA 0.994 52.920 52.037 -0.184 0.000 0.724 33 A CB -0.199 18.674 19.000 -0.212 0.000 0.826 33 A HN 0.535 nan 8.150 nan 0.000 0.463 34 H N -2.831 116.224 119.070 -0.026 0.000 3.747 34 H HA 0.395 4.948 4.556 -0.005 0.000 0.343 34 H C -0.887 174.469 175.328 0.046 0.000 1.692 34 H CA -0.929 55.077 56.048 -0.070 0.000 1.262 34 H CB 0.224 29.774 29.762 -0.353 0.000 1.557 34 H HN 0.141 nan 8.280 nan 0.000 0.722 35 M N 3.027 122.762 119.600 0.225 0.000 2.206 35 M HA 0.188 4.665 4.480 -0.004 0.000 0.353 35 M C -1.914 174.448 176.300 0.103 0.000 1.242 35 M CA -2.653 52.691 55.300 0.074 0.000 1.179 35 M CB 0.246 32.897 32.600 0.085 0.000 1.374 35 M HN 0.206 nan 8.290 nan 0.000 0.427 36 P HA -0.220 nan 4.420 nan 0.000 0.227 36 P C -1.886 175.231 177.300 -0.305 0.000 1.106 36 P CA 1.805 64.810 63.100 -0.159 0.000 0.998 36 P CB -1.565 29.872 31.700 -0.438 0.000 0.769 37 P HA 0.084 nan 4.420 nan 0.000 0.260 37 P C -0.309 176.967 177.300 -0.042 0.000 1.651 37 P CA 0.504 63.449 63.100 -0.259 0.000 1.139 37 P CB -0.868 30.750 31.700 -0.138 0.000 1.756 38 H N -0.455 118.710 119.070 0.159 0.000 3.218 38 H HA 0.494 5.048 4.556 -0.003 0.000 0.303 38 H C 0.430 175.790 175.328 0.054 0.000 1.605 38 H CA -0.663 55.450 56.048 0.110 0.000 1.298 38 H CB 0.651 30.468 29.762 0.091 0.000 1.856 38 H HN -0.103 nan 8.280 nan 0.000 0.656 39 Q N -0.479 119.299 119.800 -0.037 0.000 2.194 39 Q HA 0.122 4.459 4.340 -0.004 0.000 0.214 39 Q C 0.146 175.781 176.000 -0.609 0.000 0.838 39 Q CA 0.025 55.538 55.803 -0.482 0.000 0.972 39 Q CB 0.650 29.071 28.738 -0.527 0.000 1.131 39 Q HN 0.686 nan 8.270 nan 0.000 0.498 40 H N -1.192 117.954 119.070 0.127 0.000 2.622 40 H HA 0.271 4.825 4.556 -0.003 0.000 0.269 40 H C 1.073 176.526 175.328 0.209 0.000 0.977 40 H CA 0.628 56.682 56.048 0.010 0.000 1.179 40 H CB 1.065 30.583 29.762 -0.406 0.000 1.458 40 H HN 0.169 nan 8.280 nan 0.000 0.531 41 G N -0.195 108.724 108.800 0.199 0.000 2.945 41 G HA2 0.210 4.167 3.960 -0.004 0.000 0.156 41 G HA3 0.210 4.167 3.960 -0.004 0.000 0.156 41 G C 0.299 175.168 174.900 -0.052 0.000 1.375 41 G CA -0.262 44.824 45.100 -0.024 0.000 1.039 41 G HN 0.164 nan 8.290 nan 0.000 0.586 42 S N -0.385 115.203 115.700 -0.186 0.000 2.754 42 S HA 0.171 4.639 4.470 -0.004 0.000 0.247 42 S C 0.627 175.221 174.600 -0.009 0.000 1.031 42 S CA -0.161 58.027 58.200 -0.020 0.000 1.014 42 S CB 0.082 63.302 63.200 0.034 0.000 0.918 42 S HN 0.720 nan 8.310 nan 0.000 0.519 43 H N -0.355 118.806 119.070 0.152 0.000 2.705 43 H HA 0.302 4.855 4.556 -0.004 0.000 0.269 43 H C 0.858 176.175 175.328 -0.018 0.000 0.998 43 H CA -0.421 55.657 56.048 0.050 0.000 1.193 43 H CB -0.576 29.269 29.762 0.138 0.000 1.485 43 H HN 0.466 nan 8.280 nan 0.000 0.521 44 H N 1.154 120.307 119.070 0.138 0.000 2.598 44 H HA 0.434 4.988 4.556 -0.004 0.000 0.371 44 H C 0.695 176.150 175.328 0.210 0.000 1.468 44 H CA 0.102 56.236 56.048 0.143 0.000 1.454 44 H CB -0.120 29.691 29.762 0.083 0.000 1.579 44 H HN 0.556 nan 8.280 nan 0.000 0.611 45 G N 0.075 109.024 108.800 0.248 0.000 2.733 45 G HA2 -0.264 3.693 3.960 -0.004 0.000 0.686 45 G HA3 -0.264 3.693 3.960 -0.004 0.000 0.686 45 G C 0.198 175.131 174.900 0.054 0.000 1.373 45 G CA 0.206 45.507 45.100 0.336 0.000 0.838 45 G HN 0.749 nan 8.290 nan 0.000 0.588 46 D N -0.442 119.990 120.400 0.054 0.000 2.123 46 D HA 0.071 4.709 4.640 -0.004 0.000 0.200 46 D C 1.761 177.894 176.300 -0.279 0.000 0.976 46 D CA 2.232 56.180 54.000 -0.088 0.000 0.831 46 D CB 0.046 40.831 40.800 -0.025 0.000 0.974 46 D HN 1.026 nan 8.370 nan 0.000 0.469 47 T N -1.645 112.583 114.554 -0.542 0.000 2.907 47 T HA 0.746 5.094 4.350 -0.004 0.000 0.292 47 T C -0.314 173.948 174.700 -0.731 0.000 1.043 47 T CA -1.085 60.588 62.100 -0.712 0.000 1.003 47 T CB 2.753 70.919 68.868 -1.171 0.000 1.084 47 T HN -0.204 nan 8.240 nan 0.000 0.483 48 R N 0.819 121.091 120.500 -0.381 0.000 2.673 48 R HA 0.548 4.886 4.340 -0.004 0.000 0.281 48 R C -1.251 175.167 176.300 0.197 0.000 0.991 48 R CA -0.952 55.067 56.100 -0.135 0.000 0.896 48 R CB 2.150 32.230 30.300 -0.367 0.000 1.201 48 R HN 0.655 nan 8.270 nan 0.000 0.457 49 L N 2.493 123.852 121.223 0.226 0.000 2.395 49 L HA 0.509 4.847 4.340 -0.004 0.000 0.269 49 L C -0.127 176.781 176.870 0.062 0.000 1.133 49 L CA -0.125 54.782 54.840 0.112 0.000 0.812 49 L CB 0.747 42.704 42.059 -0.169 0.000 1.125 49 L HN 0.645 nan 8.230 nan 0.000 0.452 50 I N 3.920 124.503 120.570 0.022 0.000 2.466 50 I HA 0.511 4.679 4.170 -0.004 0.000 0.289 50 I C -1.048 174.977 176.117 -0.152 0.000 1.026 50 I CA -0.451 60.818 61.300 -0.053 0.000 1.078 50 I CB 0.863 38.815 38.000 -0.080 0.000 1.249 50 I HN 0.612 nan 8.210 nan 0.000 0.429 51 R N 5.293 125.718 120.500 -0.125 0.000 2.575 51 R HA 0.447 4.785 4.340 -0.004 0.000 0.293 51 R C -0.454 175.778 176.300 -0.113 0.000 0.983 51 R CA -0.588 55.428 56.100 -0.140 0.000 0.887 51 R CB 1.796 32.116 30.300 0.034 0.000 1.184 51 R HN 0.736 nan 8.270 nan 0.000 0.445 52 H N 1.330 120.418 119.070 0.029 0.000 2.284 52 H HA 0.191 4.744 4.556 -0.004 0.000 0.314 52 H C 0.560 175.904 175.328 0.026 0.000 1.058 52 H CA 0.457 56.486 56.048 -0.032 0.000 1.394 52 H CB 0.134 29.861 29.762 -0.059 0.000 1.431 52 H HN 0.603 nan 8.280 nan 0.000 0.537 53 A N 1.326 124.239 122.820 0.155 0.000 2.507 53 A HA -0.037 4.280 4.320 -0.004 0.000 0.281 53 A C -1.140 176.494 177.584 0.083 0.000 1.154 53 A CA 0.449 52.545 52.037 0.099 0.000 0.828 53 A CB -1.257 17.780 19.000 0.061 0.000 1.069 53 A HN 0.410 nan 8.150 nan 0.000 0.522 54 Y N 2.374 122.621 120.300 -0.089 0.000 2.342 54 Y HA 0.455 5.002 4.550 -0.004 0.000 0.338 54 Y C 1.357 177.101 175.900 -0.261 0.000 0.965 54 Y CA -0.046 57.975 58.100 -0.131 0.000 1.159 54 Y CB 1.529 39.978 38.460 -0.018 0.000 1.157 54 Y HN 0.616 nan 8.280 nan 0.000 0.486 55 G N 2.899 111.221 108.800 -0.797 0.000 2.484 55 G HA2 -0.151 3.806 3.960 -0.004 0.000 0.218 55 G HA3 -0.151 3.806 3.960 -0.004 0.000 0.218 55 G C 1.149 175.636 174.900 -0.688 0.000 1.130 55 G CA 0.404 44.734 45.100 -1.283 0.000 0.784 55 G HN 0.612 nan 8.290 nan 0.000 0.543 56 E N -0.263 119.662 120.200 -0.458 0.000 2.150 56 E HA 0.295 4.642 4.350 -0.004 0.000 0.193 56 E C 1.200 177.855 176.600 0.092 0.000 0.985 56 E CA 1.008 57.314 56.400 -0.157 0.000 0.814 56 E CB 0.107 29.566 29.700 -0.402 0.000 0.752 56 E HN 0.420 nan 8.360 nan 0.000 0.466 57 G N -0.818 108.108 108.800 0.211 0.000 2.402 57 G HA2 0.003 3.961 3.960 -0.004 0.000 0.301 57 G HA3 0.003 3.961 3.960 -0.004 0.000 0.301 57 G C -0.336 174.733 174.900 0.283 0.000 1.615 57 G CA -0.553 44.695 45.100 0.247 0.000 0.889 57 G HN -0.041 nan 8.290 nan 0.000 0.647 58 E N 0.176 120.487 120.200 0.185 0.000 2.204 58 E HA -0.164 4.183 4.350 -0.004 0.000 0.195 58 E C 2.332 179.012 176.600 0.133 0.000 0.990 58 E CA 1.474 58.006 56.400 0.221 0.000 0.821 58 E CB -0.017 29.858 29.700 0.291 0.000 0.750 58 E HN 0.596 nan 8.360 nan 0.000 0.477 59 K N -0.693 119.726 120.400 0.032 0.000 2.360 59 K HA -0.182 4.135 4.320 -0.004 0.000 0.201 59 K C 1.245 177.742 176.600 -0.173 0.000 1.046 59 K CA 1.362 57.571 56.287 -0.129 0.000 0.940 59 K CB -0.284 31.988 32.500 -0.379 0.000 0.748 59 K HN 0.245 nan 8.250 nan 0.000 0.465 60 Y N 0.945 121.244 120.300 -0.002 0.000 2.517 60 Y HA -0.001 4.546 4.550 -0.004 0.000 0.281 60 Y C 2.278 178.080 175.900 -0.162 0.000 1.125 60 Y CA -0.058 57.998 58.100 -0.073 0.000 1.283 60 Y CB 0.249 38.620 38.460 -0.149 0.000 1.042 60 Y HN -0.180 nan 8.280 nan 0.000 0.547 61 V N 1.829 121.614 119.914 -0.216 0.000 2.255 61 V HA -0.248 3.870 4.120 -0.004 0.000 0.247 61 V C -0.280 175.488 176.094 -0.543 0.000 1.051 61 V CA 2.071 64.045 62.300 -0.543 0.000 1.018 61 V CB -1.876 29.250 31.823 -1.161 0.000 0.641 61 V HN 0.264 nan 8.190 nan 0.000 0.445 62 P HA -0.136 nan 4.420 nan 0.000 0.218 62 P C 1.756 178.997 177.300 -0.099 0.000 1.148 62 P CA 1.391 64.397 63.100 -0.157 0.000 0.822 62 P CB -0.032 31.776 31.700 0.181 0.000 0.784 63 L N -0.535 120.538 121.223 -0.250 0.000 2.027 63 L HA -0.077 4.261 4.340 -0.004 0.000 0.206 63 L C 2.844 179.614 176.870 -0.167 0.000 1.074 63 L CA 1.362 55.946 54.840 -0.427 0.000 0.745 63 L CB -1.646 40.222 42.059 -0.318 0.000 0.898 63 L HN -0.142 nan 8.230 nan 0.000 0.433 64 V N -0.889 118.932 119.914 -0.155 0.000 2.667 64 V HA -0.183 3.935 4.120 -0.004 0.000 0.252 64 V C 2.299 178.288 176.094 -0.175 0.000 1.065 64 V CA 1.102 63.160 62.300 -0.404 0.000 1.083 64 V CB 0.025 31.440 31.823 -0.680 0.000 0.692 64 V HN 0.254 nan 8.190 nan 0.000 0.468 65 L N 0.012 121.143 121.223 -0.152 0.000 2.056 65 L HA -0.026 4.311 4.340 -0.004 0.000 0.207 65 L C 2.623 179.452 176.870 -0.068 0.000 1.078 65 L CA 1.810 56.572 54.840 -0.129 0.000 0.749 65 L CB -1.180 40.794 42.059 -0.142 0.000 0.901 65 L HN 0.229 nan 8.230 nan 0.000 0.433 66 R N -0.414 120.075 120.500 -0.018 0.000 2.092 66 R HA -0.048 4.290 4.340 -0.004 0.000 0.231 66 R C 2.115 178.389 176.300 -0.043 0.000 1.119 66 R CA 1.286 57.405 56.100 0.031 0.000 0.970 66 R CB -0.407 30.017 30.300 0.207 0.000 0.864 66 R HN 0.363 nan 8.270 nan 0.000 0.440 67 A N 0.777 123.543 122.820 -0.090 0.000 1.883 67 A HA -0.268 4.049 4.320 -0.004 0.000 0.217 67 A C 2.116 179.675 177.584 -0.043 0.000 1.186 67 A CA 1.895 53.851 52.037 -0.134 0.000 0.624 67 A CB -0.614 18.319 19.000 -0.112 0.000 0.822 67 A HN 0.364 nan 8.150 nan 0.000 0.444 68 Q N -0.508 119.330 119.800 0.062 0.000 2.096 68 Q HA -0.158 4.180 4.340 -0.004 0.000 0.204 68 Q C 2.016 178.016 176.000 -0.001 0.000 0.982 68 Q CA 2.226 58.075 55.803 0.076 0.000 0.850 68 Q CB -0.420 28.297 28.738 -0.034 0.000 0.901 68 Q HN 0.692 nan 8.270 nan 0.000 0.422 69 M N -0.769 118.813 119.600 -0.030 0.000 2.080 69 M HA -0.203 4.275 4.480 -0.004 0.000 0.260 69 M C 1.978 178.288 176.300 0.017 0.000 1.068 69 M CA 1.485 56.777 55.300 -0.013 0.000 1.109 69 M CB -0.292 32.302 32.600 -0.010 0.000 1.342 69 M HN 0.285 nan 8.290 nan 0.000 0.405 70 L N -2.045 119.163 121.223 -0.024 0.000 2.156 70 L HA -0.170 4.168 4.340 -0.004 0.000 0.208 70 L C 2.110 178.994 176.870 0.023 0.000 1.095 70 L CA 1.256 56.095 54.840 -0.002 0.000 0.770 70 L CB -0.531 41.468 42.059 -0.099 0.000 0.914 70 L HN 0.407 nan 8.230 nan 0.000 0.439 71 W N 0.530 121.868 121.300 0.063 0.000 2.363 71 W HA -0.183 4.474 4.660 -0.005 0.000 0.296 71 W C 2.302 178.817 176.519 -0.006 0.000 1.212 71 W CA 0.376 57.726 57.345 0.009 0.000 1.260 71 W CB -0.140 29.268 29.460 -0.086 0.000 1.131 71 W HN 0.150 nan 8.180 nan 0.000 0.530 72 D N 0.108 120.613 120.400 0.175 0.000 2.117 72 D HA -0.150 4.487 4.640 -0.004 0.000 0.198 72 D C 1.760 178.134 176.300 0.124 0.000 0.982 72 D CA 1.339 55.406 54.000 0.112 0.000 0.828 72 D CB -0.462 40.361 40.800 0.038 0.000 0.967 72 D HN 0.325 nan 8.370 nan 0.000 0.464 73 E N 0.350 120.629 120.200 0.132 0.000 2.106 73 E HA -0.084 4.263 4.350 -0.004 0.000 0.192 73 E C 2.233 178.957 176.600 0.207 0.000 0.984 73 E CA 0.177 56.669 56.400 0.153 0.000 0.806 73 E CB 0.041 29.853 29.700 0.186 0.000 0.750 73 E HN 0.216 nan 8.360 nan 0.000 0.458 74 L N 0.419 121.766 121.223 0.207 0.000 2.072 74 L HA -0.131 4.206 4.340 -0.004 0.000 0.205 74 L C 2.539 179.498 176.870 0.149 0.000 1.079 74 L CA 0.921 55.859 54.840 0.162 0.000 0.752 74 L CB -0.185 41.884 42.059 0.017 0.000 0.906 74 L HN 0.122 nan 8.230 nan 0.000 0.436 75 S N -0.416 115.375 115.700 0.151 0.000 2.419 75 S HA -0.234 4.234 4.470 -0.004 0.000 0.235 75 S C 1.948 176.597 174.600 0.081 0.000 1.019 75 S CA 1.149 59.419 58.200 0.117 0.000 0.982 75 S CB -0.137 63.155 63.200 0.153 0.000 0.789 75 S HN 0.316 nan 8.310 nan 0.000 0.490 76 R N 0.740 121.280 120.500 0.066 0.000 2.103 76 R HA -0.053 4.285 4.340 -0.004 0.000 0.242 76 R C 2.136 178.399 176.300 -0.062 0.000 1.142 76 R CA 1.963 58.052 56.100 -0.018 0.000 0.960 76 R CB -0.707 29.547 30.300 -0.076 0.000 0.858 76 R HN 0.579 nan 8.270 nan 0.000 0.439 77 H N -1.115 117.957 119.070 0.004 0.000 2.518 77 H HA -0.015 4.538 4.556 -0.004 0.000 0.289 77 H C 0.123 175.442 175.328 -0.015 0.000 1.051 77 H CA 0.748 56.791 56.048 -0.009 0.000 1.280 77 H CB 0.031 29.768 29.762 -0.043 0.000 1.380 77 H HN 0.053 nan 8.280 nan 0.000 0.566 78 N N 0.583 119.332 118.700 0.080 0.000 2.491 78 N HA 0.027 4.765 4.740 -0.004 0.000 0.274 78 N C 0.352 175.876 175.510 0.023 0.000 1.023 78 N CA -0.144 52.930 53.050 0.039 0.000 0.902 78 N CB 1.576 40.075 38.487 0.019 0.000 1.267 78 N HN 0.137 nan 8.380 nan 0.000 0.503 79 E N 1.566 121.776 120.200 0.017 0.000 2.042 79 E HA -0.060 4.288 4.350 -0.004 0.000 0.189 79 E C 0.165 176.770 176.600 0.009 0.000 0.974 79 E CA 0.803 57.210 56.400 0.012 0.000 0.806 79 E CB 0.281 29.987 29.700 0.009 0.000 0.769 79 E HN 0.534 nan 8.360 nan 0.000 0.451 80 D N 0.746 121.151 120.400 0.008 0.000 2.218 80 D HA -0.064 4.574 4.640 -0.004 0.000 0.204 80 D C -0.108 176.193 176.300 0.001 0.000 0.976 80 D CA 1.089 55.092 54.000 0.005 0.000 0.853 80 D CB -0.016 40.786 40.800 0.004 0.000 0.939 80 D HN -0.027 nan 8.370 nan 0.000 0.481 81 D N -0.244 120.156 120.400 -0.000 0.000 2.454 81 D HA 0.255 4.892 4.640 -0.004 0.000 0.247 81 D C -2.590 173.705 176.300 -0.008 0.000 1.129 81 D CA -1.885 52.111 54.000 -0.007 0.000 0.877 81 D CB 1.899 42.692 40.800 -0.011 0.000 1.082 81 D HN -0.112 nan 8.370 nan 0.000 0.537 82 P HA 0.222 nan 4.420 nan 0.000 0.271 82 P C 0.986 178.266 177.300 -0.034 0.000 1.233 82 P CA -0.176 62.911 63.100 -0.021 0.000 0.764 82 P CB 1.008 32.674 31.700 -0.058 0.000 0.825 83 I N 2.353 122.924 120.570 0.003 0.000 2.286 83 I HA -0.085 4.082 4.170 -0.004 0.000 0.245 83 I C 1.027 177.125 176.117 -0.031 0.000 1.104 83 I CA 1.070 62.365 61.300 -0.008 0.000 1.397 83 I CB -0.122 37.901 38.000 0.040 0.000 1.072 83 I HN 0.266 nan 8.210 nan 0.000 0.417 84 F N 1.536 121.395 119.950 -0.152 0.000 2.436 84 F HA 0.562 5.087 4.527 -0.004 0.000 0.340 84 F C -0.553 175.076 175.800 -0.285 0.000 1.113 84 F CA -0.959 56.893 58.000 -0.246 0.000 1.022 84 F CB 0.983 39.896 39.000 -0.146 0.000 1.128 84 F HN -0.429 nan 8.300 nan 0.000 0.466 85 V N 7.123 126.241 119.914 -1.326 0.000 2.409 85 V HA 0.400 4.517 4.120 -0.004 0.000 0.291 85 V C 0.068 175.223 176.094 -1.565 0.000 1.020 85 V CA -0.912 60.627 62.300 -1.268 0.000 0.848 85 V CB 1.452 32.542 31.823 -1.222 0.000 0.990 85 V HN 0.728 nan 8.190 nan 0.000 0.430 86 R N 2.719 122.607 120.500 -1.020 0.000 3.701 86 R HA 0.147 4.485 4.340 -0.004 0.000 0.210 86 R C 1.414 177.562 176.300 -0.254 0.000 1.598 86 R CA 0.391 56.142 56.100 -0.583 0.000 1.427 86 R CB 0.128 30.349 30.300 -0.131 0.000 1.339 86 R HN 0.924 nan 8.270 nan 0.000 0.720 87 S N 0.677 116.225 115.700 -0.253 0.000 2.496 87 S HA 0.130 4.598 4.470 -0.004 0.000 0.224 87 S C 0.894 175.547 174.600 0.088 0.000 0.996 87 S CA 0.197 58.405 58.200 0.014 0.000 0.927 87 S CB 0.174 63.493 63.200 0.200 0.000 0.774 87 S HN 0.668 nan 8.310 nan 0.000 0.524 88 G N -0.164 108.634 108.800 -0.004 0.000 2.733 88 G HA2 -0.025 3.933 3.960 -0.004 0.000 0.686 88 G HA3 -0.025 3.933 3.960 -0.004 0.000 0.686 88 G C -0.952 173.883 174.900 -0.108 0.000 1.373 88 G CA -0.505 44.538 45.100 -0.096 0.000 0.838 88 G HN 0.993 nan 8.290 nan 0.000 0.588 89 V N 3.207 122.975 119.914 -0.243 0.000 2.483 89 V HA 0.542 4.659 4.120 -0.004 0.000 0.297 89 V C 0.268 176.277 176.094 -0.142 0.000 1.027 89 V CA -1.029 61.174 62.300 -0.162 0.000 0.855 89 V CB 1.712 33.446 31.823 -0.148 0.000 0.995 89 V HN 0.820 nan 8.190 nan 0.000 0.424 90 I N 4.610 125.155 120.570 -0.043 0.000 2.353 90 I HA 0.452 4.619 4.170 -0.004 0.000 0.293 90 I C -0.350 175.796 176.117 0.049 0.000 0.992 90 I CA -0.209 61.114 61.300 0.037 0.000 1.268 90 I CB 1.682 39.622 38.000 -0.099 0.000 1.387 90 I HN 0.636 nan 8.210 nan 0.000 0.478 91 N N 7.686 126.434 118.700 0.080 0.000 2.437 91 N HA 0.488 5.225 4.740 -0.004 0.000 0.259 91 N C -0.913 174.662 175.510 0.109 0.000 0.983 91 N CA -0.324 52.793 53.050 0.112 0.000 0.937 91 N CB 1.327 39.890 38.487 0.127 0.000 1.122 91 N HN 0.398 nan 8.380 nan 0.000 0.499 92 L N 1.249 122.541 121.223 0.115 0.000 2.325 92 L HA 0.912 5.250 4.340 -0.004 0.000 0.278 92 L C 0.843 177.706 176.870 -0.012 0.000 1.023 92 L CA -0.684 54.206 54.840 0.083 0.000 0.811 92 L CB 1.786 43.935 42.059 0.149 0.000 1.249 92 L HN 0.620 nan 8.230 nan 0.000 0.431 93 G N 1.927 110.555 108.800 -0.287 0.000 2.321 93 G HA2 0.249 4.207 3.960 -0.004 0.000 0.298 93 G HA3 0.249 4.207 3.960 -0.004 0.000 0.298 93 G C -3.315 170.942 174.900 -1.072 0.000 1.385 93 G CA -0.745 43.965 45.100 -0.650 0.000 0.856 93 G HN 0.275 nan 8.290 nan 0.000 0.584 94 P HA 0.363 nan 4.420 nan 0.000 0.271 94 P C 1.004 178.197 177.300 -0.179 0.000 1.218 94 P CA 0.661 63.485 63.100 -0.460 0.000 0.780 94 P CB 1.435 33.074 31.700 -0.102 0.000 0.901 95 A N 3.062 125.847 122.820 -0.058 0.000 1.940 95 A HA -0.188 4.130 4.320 -0.004 0.000 0.219 95 A C 0.981 178.565 177.584 0.000 0.000 1.176 95 A CA 2.031 54.062 52.037 -0.010 0.000 0.631 95 A CB -1.327 17.689 19.000 0.027 0.000 0.814 95 A HN 0.654 nan 8.150 nan 0.000 0.446 96 D N 0.000 120.405 120.400 0.008 0.000 3.072 96 D HA 0.244 4.882 4.640 -0.004 0.000 0.250 96 D C 0.034 176.343 176.300 0.016 0.000 1.304 96 D CA 0.268 54.278 54.000 0.017 0.000 0.861 96 D CB -0.555 40.261 40.800 0.025 0.000 1.062 96 D HN 0.242 nan 8.370 nan 0.000 0.481 97 S N -2.462 113.244 115.700 0.011 0.000 2.475 97 S HA 0.562 5.029 4.470 -0.004 0.000 0.298 97 S C 1.453 176.081 174.600 0.047 0.000 1.119 97 S CA -0.292 57.926 58.200 0.029 0.000 1.085 97 S CB 1.386 64.600 63.200 0.023 0.000 1.028 97 S HN 0.238 nan 8.310 nan 0.000 0.489 98 T N 1.304 115.892 114.554 0.057 0.000 2.833 98 T HA -0.034 4.313 4.350 -0.004 0.000 0.269 98 T C 1.230 175.969 174.700 0.065 0.000 1.054 98 T CA 1.435 63.564 62.100 0.049 0.000 1.135 98 T CB -0.702 68.195 68.868 0.047 0.000 0.869 98 T HN 0.679 nan 8.240 nan 0.000 0.466 99 F N 1.168 121.090 119.950 -0.046 0.000 2.113 99 F HA 0.121 4.645 4.527 -0.004 0.000 0.297 99 F C 1.988 177.754 175.800 -0.057 0.000 1.103 99 F CA 0.874 58.832 58.000 -0.069 0.000 1.248 99 F CB -0.084 38.858 39.000 -0.097 0.000 0.999 99 F HN 0.125 nan 8.300 nan 0.000 0.475 100 L N -0.205 121.058 121.223 0.067 0.000 2.291 100 L HA -0.064 4.274 4.340 -0.004 0.000 0.214 100 L C 2.622 179.463 176.870 -0.049 0.000 1.120 100 L CA 0.753 55.581 54.840 -0.019 0.000 0.799 100 L CB -1.051 41.036 42.059 0.046 0.000 0.925 100 L HN 0.235 nan 8.230 nan 0.000 0.446 101 A N 0.336 123.140 122.820 -0.028 0.000 2.015 101 A HA -0.165 4.153 4.320 -0.004 0.000 0.219 101 A C 1.871 179.448 177.584 -0.011 0.000 1.163 101 A CA 1.639 53.670 52.037 -0.009 0.000 0.646 101 A CB -0.385 18.610 19.000 -0.007 0.000 0.806 101 A HN 0.405 nan 8.150 nan 0.000 0.448 102 N N -0.689 117.961 118.700 -0.083 0.000 2.415 102 N HA 0.030 4.767 4.740 -0.004 0.000 0.176 102 N C 1.337 176.808 175.510 -0.065 0.000 1.042 102 N CA 0.898 53.912 53.050 -0.061 0.000 0.902 102 N CB -0.002 38.413 38.487 -0.121 0.000 0.986 102 N HN 0.229 nan 8.380 nan 0.000 0.447 103 V N 0.569 120.383 119.914 -0.167 0.000 2.379 103 V HA -0.056 4.061 4.120 -0.004 0.000 0.245 103 V C 2.201 178.300 176.094 0.009 0.000 1.044 103 V CA 1.760 63.989 62.300 -0.117 0.000 1.036 103 V CB -0.756 30.960 31.823 -0.178 0.000 0.664 103 V HN 0.287 nan 8.190 nan 0.000 0.453 104 A N -0.624 122.214 122.820 0.030 0.000 1.929 104 A HA -0.224 4.093 4.320 -0.004 0.000 0.216 104 A C 2.091 179.736 177.584 0.102 0.000 1.176 104 A CA 1.919 53.995 52.037 0.065 0.000 0.628 104 A CB -0.739 18.297 19.000 0.060 0.000 0.816 104 A HN 0.705 nan 8.150 nan 0.000 0.444 105 H N -0.151 118.943 119.070 0.039 0.000 2.357 105 H HA 0.005 4.559 4.556 -0.004 0.000 0.301 105 H C 2.102 177.504 175.328 0.123 0.000 1.082 105 H CA 1.940 58.025 56.048 0.061 0.000 1.342 105 H CB 0.053 29.845 29.762 0.049 0.000 1.389 105 H HN 0.391 nan 8.280 nan 0.000 0.511 106 S N -0.325 115.506 115.700 0.218 0.000 2.461 106 S HA 0.040 4.507 4.470 -0.004 0.000 0.228 106 S C 2.203 176.989 174.600 0.310 0.000 1.005 106 S CA 0.485 58.887 58.200 0.336 0.000 0.942 106 S CB -0.104 63.278 63.200 0.303 0.000 0.776 106 S HN 0.632 nan 8.310 nan 0.000 0.514 107 A N 1.631 124.550 122.820 0.165 0.000 1.929 107 A HA -0.057 4.261 4.320 -0.004 0.000 0.216 107 A C 1.966 179.611 177.584 0.102 0.000 1.176 107 A CA 1.146 53.265 52.037 0.137 0.000 0.628 107 A CB -0.367 18.688 19.000 0.090 0.000 0.816 107 A HN 0.468 nan 8.150 nan 0.000 0.444 108 E N -0.325 119.892 120.200 0.029 0.000 2.028 108 E HA -0.191 4.157 4.350 -0.004 0.000 0.191 108 E C 2.352 178.901 176.600 -0.084 0.000 0.988 108 E CA 1.400 57.776 56.400 -0.040 0.000 0.799 108 E CB -0.159 29.484 29.700 -0.096 0.000 0.755 108 E HN 0.677 nan 8.360 nan 0.000 0.447 109 Q N -0.538 119.166 119.800 -0.159 0.000 2.084 109 Q HA -0.131 4.206 4.340 -0.004 0.000 0.202 109 Q C 1.581 177.389 176.000 -0.320 0.000 0.978 109 Q CA 0.940 56.544 55.803 -0.332 0.000 0.844 109 Q CB -0.028 28.355 28.738 -0.593 0.000 0.898 109 Q HN 0.466 nan 8.270 nan 0.000 0.426 110 W N 0.626 121.903 121.300 -0.038 0.000 3.353 110 W HA 0.092 4.750 4.660 -0.004 0.000 0.304 110 W C 0.022 176.530 176.519 -0.019 0.000 1.273 110 W CA 0.144 57.480 57.345 -0.016 0.000 1.773 110 W CB 0.442 29.903 29.460 0.002 0.000 1.095 110 W HN 0.262 nan 8.180 nan 0.000 0.676 111 Q N 0.534 120.403 119.800 0.114 0.000 2.454 111 Q HA -0.198 4.139 4.340 -0.004 0.000 0.341 111 Q C -0.504 175.547 176.000 0.086 0.000 1.437 111 Q CA 0.937 56.782 55.803 0.070 0.000 0.935 111 Q CB -2.078 26.682 28.738 0.038 0.000 1.164 111 Q HN 0.353 nan 8.270 nan 0.000 0.373 112 L N -0.025 121.257 121.223 0.100 0.000 2.334 112 L HA 0.374 4.711 4.340 -0.004 0.000 0.275 112 L C 0.949 177.861 176.870 0.069 0.000 1.036 112 L CA -0.606 54.283 54.840 0.082 0.000 0.807 112 L CB 1.036 43.158 42.059 0.106 0.000 1.231 112 L HN 0.099 nan 8.230 nan 0.000 0.438 113 N N 1.241 119.976 118.700 0.060 0.000 2.671 113 N HA 0.232 4.970 4.740 -0.004 0.000 0.274 113 N C -1.329 174.219 175.510 0.063 0.000 1.188 113 N CA -0.146 52.943 53.050 0.064 0.000 1.065 113 N CB 0.189 38.713 38.487 0.062 0.000 1.415 113 N HN 0.254 nan 8.380 nan 0.000 0.511 114 V N 2.270 122.229 119.914 0.075 0.000 2.531 114 V HA 0.262 4.379 4.120 -0.004 0.000 0.301 114 V C -0.348 175.817 176.094 0.118 0.000 1.034 114 V CA -0.874 61.475 62.300 0.083 0.000 0.865 114 V CB 1.775 33.639 31.823 0.068 0.000 0.995 114 V HN 0.455 nan 8.190 nan 0.000 0.424 115 E N 2.970 123.279 120.200 0.182 0.000 2.134 115 E HA 0.370 4.718 4.350 -0.004 0.000 0.278 115 E C -0.564 176.139 176.600 0.172 0.000 0.959 115 E CA -0.882 55.629 56.400 0.185 0.000 0.783 115 E CB 1.896 31.743 29.700 0.246 0.000 1.095 115 E HN 0.524 nan 8.360 nan 0.000 0.399 116 K N 3.331 123.803 120.400 0.120 0.000 2.379 116 K HA 0.155 4.472 4.320 -0.004 0.000 0.284 116 K C -1.185 175.478 176.600 0.106 0.000 1.044 116 K CA -0.148 56.202 56.287 0.104 0.000 0.974 116 K CB 0.264 32.809 32.500 0.075 0.000 0.962 116 K HN 0.257 nan 8.250 nan 0.000 0.474 117 L N 3.617 124.912 121.223 0.119 0.000 2.370 117 L HA 0.417 4.754 4.340 -0.004 0.000 0.266 117 L C -0.861 176.065 176.870 0.093 0.000 1.002 117 L CA -0.587 54.318 54.840 0.108 0.000 0.818 117 L CB 1.830 43.980 42.059 0.151 0.000 1.325 117 L HN 0.821 nan 8.230 nan 0.000 0.418 118 D N 1.231 121.673 120.400 0.069 0.000 2.329 118 D HA 0.445 5.082 4.640 -0.004 0.000 0.246 118 D C 0.868 177.214 176.300 0.077 0.000 1.111 118 D CA 0.516 54.554 54.000 0.063 0.000 0.941 118 D CB 1.939 42.763 40.800 0.039 0.000 1.169 118 D HN 0.657 nan 8.370 nan 0.000 0.441 119 A N 2.307 125.175 122.820 0.080 0.000 1.908 119 A HA -0.211 4.107 4.320 -0.004 0.000 0.218 119 A C 1.831 179.450 177.584 0.058 0.000 1.181 119 A CA 1.401 53.490 52.037 0.087 0.000 0.627 119 A CB -0.444 18.608 19.000 0.087 0.000 0.818 119 A HN 0.619 nan 8.150 nan 0.000 0.445 120 Q N -0.809 119.014 119.800 0.037 0.000 2.245 120 Q HA -0.036 4.301 4.340 -0.004 0.000 0.201 120 Q C 2.200 178.206 176.000 0.010 0.000 0.955 120 Q CA 1.149 56.963 55.803 0.018 0.000 0.870 120 Q CB -0.668 28.075 28.738 0.008 0.000 0.945 120 Q HN 0.657 nan 8.270 nan 0.000 0.461 121 G N 2.206 111.016 108.800 0.015 0.000 2.421 121 G HA2 -0.212 3.746 3.960 -0.004 0.000 0.216 121 G HA3 -0.212 3.746 3.960 -0.004 0.000 0.216 121 G C 1.593 176.486 174.900 -0.012 0.000 1.171 121 G CA 1.027 46.121 45.100 -0.009 0.000 0.775 121 G HN 0.441 nan 8.290 nan 0.000 0.543 122 I N -1.553 119.061 120.570 0.073 0.000 2.226 122 I HA -0.087 4.080 4.170 -0.004 0.000 0.245 122 I C 2.764 178.982 176.117 0.169 0.000 1.100 122 I CA 1.422 62.838 61.300 0.194 0.000 1.374 122 I CB -0.530 37.645 38.000 0.292 0.000 1.057 122 I HN 0.077 nan 8.210 nan 0.000 0.413 123 M N 1.524 121.182 119.600 0.096 0.000 2.213 123 M HA -0.110 4.367 4.480 -0.004 0.000 0.263 123 M C 2.468 178.775 176.300 0.012 0.000 1.062 123 M CA 2.045 57.383 55.300 0.063 0.000 1.105 123 M CB -0.379 32.239 32.600 0.030 0.000 1.385 123 M HN 0.468 nan 8.290 nan 0.000 0.417 124 A N -0.535 122.266 122.820 -0.031 0.000 1.970 124 A HA -0.081 4.237 4.320 -0.004 0.000 0.216 124 A C 2.164 179.649 177.584 -0.166 0.000 1.170 124 A CA 1.205 53.193 52.037 -0.081 0.000 0.645 124 A CB -0.407 18.546 19.000 -0.078 0.000 0.816 124 A HN 0.428 nan 8.150 nan 0.000 0.447 125 R N -1.746 118.594 120.500 -0.267 0.000 2.075 125 R HA -0.005 4.333 4.340 -0.004 0.000 0.220 125 R C -0.335 175.576 176.300 -0.648 0.000 1.118 125 R CA 0.462 56.205 56.100 -0.596 0.000 0.986 125 R CB 0.087 29.778 30.300 -1.015 0.000 0.884 125 R HN 0.584 nan 8.270 nan 0.000 0.439 126 W N 1.077 122.338 121.300 -0.065 0.000 2.391 126 W HA 0.326 4.984 4.660 -0.004 0.000 0.312 126 W C -2.332 174.171 176.519 -0.026 0.000 1.003 126 W CA -2.345 54.982 57.345 -0.030 0.000 1.375 126 W CB 1.316 30.765 29.460 -0.018 0.000 1.253 126 W HN 0.035 nan 8.180 nan 0.000 0.416 127 P HA -0.208 nan 4.420 nan 0.000 0.219 127 P C 1.373 178.703 177.300 0.049 0.000 1.146 127 P CA 1.937 65.065 63.100 0.047 0.000 0.808 127 P CB 0.438 32.136 31.700 -0.003 0.000 0.779 128 E N -0.451 119.787 120.200 0.064 0.000 2.216 128 E HA -0.006 4.341 4.350 -0.004 0.000 0.192 128 E C 0.965 177.634 176.600 0.114 0.000 0.988 128 E CA 0.377 56.784 56.400 0.012 0.000 0.834 128 E CB -0.416 29.125 29.700 -0.264 0.000 0.772 128 E HN 0.353 nan 8.360 nan 0.000 0.479 129 I N 2.052 122.718 120.570 0.161 0.000 2.352 129 I HA 0.165 4.333 4.170 -0.004 0.000 0.290 129 I C 0.210 176.340 176.117 0.022 0.000 1.036 129 I CA -0.368 60.976 61.300 0.074 0.000 1.336 129 I CB 0.511 38.539 38.000 0.047 0.000 1.407 129 I HN -0.273 nan 8.210 nan 0.000 0.497 130 R N 6.085 126.549 120.500 -0.060 0.000 2.451 130 R HA 0.583 4.921 4.340 -0.004 0.000 0.307 130 R C -1.141 175.074 176.300 -0.142 0.000 0.965 130 R CA -0.483 55.569 56.100 -0.079 0.000 0.865 130 R CB 1.383 31.631 30.300 -0.085 0.000 1.174 130 R HN 0.508 nan 8.270 nan 0.000 0.455 131 V N 1.406 121.256 119.914 -0.107 0.000 3.113 131 V HA 0.808 4.926 4.120 -0.004 0.000 0.316 131 V C -2.315 173.648 176.094 -0.219 0.000 1.125 131 V CA -2.624 59.574 62.300 -0.171 0.000 1.026 131 V CB 1.588 33.420 31.823 0.015 0.000 1.080 131 V HN 0.595 nan 8.190 nan 0.000 0.444 132 P HA 0.228 nan 4.420 nan 0.000 0.272 132 P C 0.274 177.505 177.300 -0.115 0.000 1.223 132 P CA -0.116 62.801 63.100 -0.305 0.000 0.784 132 P CB 0.402 31.801 31.700 -0.502 0.000 0.923 133 D N 1.402 121.771 120.400 -0.053 0.000 2.182 133 D HA -0.224 4.414 4.640 -0.004 0.000 0.201 133 D C 1.129 177.465 176.300 0.059 0.000 0.986 133 D CA 1.222 55.227 54.000 0.008 0.000 0.847 133 D CB -0.565 40.235 40.800 -0.000 0.000 0.942 133 D HN 0.424 nan 8.370 nan 0.000 0.467 134 N N -0.323 118.422 118.700 0.073 0.000 2.520 134 N HA -0.179 4.559 4.740 -0.004 0.000 0.185 134 N C 0.045 175.709 175.510 0.258 0.000 1.068 134 N CA 0.351 53.484 53.050 0.139 0.000 0.911 134 N CB -0.208 38.357 38.487 0.129 0.000 0.961 134 N HN 0.044 nan 8.380 nan 0.000 0.446 135 Y N 0.335 120.643 120.300 0.015 0.000 2.300 135 Y HA 0.461 5.008 4.550 -0.004 0.000 0.328 135 Y C 0.540 176.462 175.900 0.035 0.000 1.270 135 Y CA -1.072 57.042 58.100 0.024 0.000 1.352 135 Y CB 0.603 39.069 38.460 0.011 0.000 1.286 135 Y HN -0.108 nan 8.280 nan 0.000 0.536 136 I N 0.310 120.928 120.570 0.080 0.000 2.865 136 I HA 0.583 4.751 4.170 -0.004 0.000 0.302 136 I C -0.156 175.996 176.117 0.057 0.000 1.140 136 I CA -0.894 60.445 61.300 0.065 0.000 1.021 136 I CB 2.631 40.654 38.000 0.038 0.000 1.233 136 I HN 0.648 nan 8.210 nan 0.000 0.427 137 G N 4.551 113.410 108.800 0.099 0.000 2.542 137 G HA2 0.711 4.668 3.960 -0.004 0.000 0.311 137 G HA3 0.711 4.668 3.960 -0.004 0.000 0.311 137 G C -1.573 173.414 174.900 0.145 0.000 1.298 137 G CA -0.362 44.812 45.100 0.124 0.000 0.973 137 G HN 0.299 nan 8.290 nan 0.000 0.487 138 L N 2.384 123.693 121.223 0.142 0.000 2.337 138 L HA 0.353 4.690 4.340 -0.004 0.000 0.269 138 L C -0.528 176.456 176.870 0.190 0.000 1.018 138 L CA -0.546 54.383 54.840 0.149 0.000 0.876 138 L CB 1.178 43.289 42.059 0.087 0.000 1.236 138 L HN 0.516 nan 8.230 nan 0.000 0.436 139 F N 2.813 122.828 119.950 0.110 0.000 2.472 139 F HA 0.292 4.816 4.527 -0.004 0.000 0.364 139 F C 0.679 176.544 175.800 0.109 0.000 1.090 139 F CA -0.131 57.946 58.000 0.127 0.000 1.188 139 F CB 0.619 39.767 39.000 0.247 0.000 1.105 139 F HN 0.473 nan 8.300 nan 0.000 0.536 140 E N 4.092 123.949 120.200 -0.572 0.000 2.134 140 E HA 0.207 4.554 4.350 -0.004 0.000 0.278 140 E C 0.256 176.407 176.600 -0.748 0.000 0.959 140 E CA -0.274 55.857 56.400 -0.448 0.000 0.783 140 E CB 1.233 30.805 29.700 -0.214 0.000 1.095 140 E HN 0.832 nan 8.360 nan 0.000 0.399 141 T N 2.850 117.158 114.554 -0.411 0.000 2.809 141 T HA -0.075 4.272 4.350 -0.004 0.000 0.260 141 T C 0.592 175.266 174.700 -0.044 0.000 1.039 141 T CA 0.702 62.662 62.100 -0.234 0.000 1.141 141 T CB -0.004 68.891 68.868 0.045 0.000 0.869 141 T HN 0.420 nan 8.240 nan 0.000 0.437 142 D N 1.265 121.701 120.400 0.061 0.000 2.340 142 D HA 0.230 4.867 4.640 -0.004 0.000 0.220 142 D C 1.098 177.620 176.300 0.371 0.000 1.039 142 D CA 0.131 54.247 54.000 0.194 0.000 0.866 142 D CB -0.011 40.876 40.800 0.144 0.000 0.913 142 D HN 0.220 nan 8.370 nan 0.000 0.523 143 S N -0.786 115.018 115.700 0.174 0.000 2.598 143 S HA 0.689 5.156 4.470 -0.004 0.000 0.267 143 S C 0.974 175.638 174.600 0.107 0.000 1.189 143 S CA 0.051 58.264 58.200 0.022 0.000 1.010 143 S CB 1.271 64.319 63.200 -0.252 0.000 1.084 143 S HN 0.378 nan 8.310 nan 0.000 0.541 144 G N -0.457 108.359 108.800 0.028 0.000 2.553 144 G HA2 0.325 4.282 3.960 -0.004 0.000 0.106 144 G HA3 0.325 4.282 3.960 -0.004 0.000 0.106 144 G C -1.593 173.334 174.900 0.046 0.000 1.126 144 G CA -0.125 44.925 45.100 -0.082 0.000 1.075 144 G HN 0.907 nan 8.290 nan 0.000 0.472 145 F N -0.914 118.964 119.950 -0.121 0.000 2.726 145 F HA 0.920 5.444 4.527 -0.004 0.000 0.324 145 F C -1.282 174.456 175.800 -0.103 0.000 1.140 145 F CA -1.540 56.443 58.000 -0.028 0.000 0.964 145 F CB 1.272 40.360 39.000 0.148 0.000 1.399 145 F HN 0.487 nan 8.300 nan 0.000 0.491 146 L N 1.801 123.105 121.223 0.136 0.000 2.401 146 L HA 0.575 4.913 4.340 -0.004 0.000 0.266 146 L C -0.488 176.340 176.870 -0.070 0.000 0.991 146 L CA -1.156 53.617 54.840 -0.111 0.000 0.818 146 L CB 2.041 43.887 42.059 -0.355 0.000 1.321 146 L HN 0.512 nan 8.230 nan 0.000 0.413 147 R N 1.376 121.820 120.500 -0.095 0.000 2.325 147 R HA 0.095 4.432 4.340 -0.004 0.000 0.323 147 R C 1.115 177.324 176.300 -0.152 0.000 1.177 147 R CA 0.038 56.076 56.100 -0.103 0.000 1.018 147 R CB 0.750 31.015 30.300 -0.058 0.000 1.070 147 R HN 0.872 nan 8.270 nan 0.000 0.495 148 S N 1.939 117.453 115.700 -0.310 0.000 2.368 148 S HA -0.167 4.301 4.470 -0.004 0.000 0.224 148 S C 1.377 175.904 174.600 -0.122 0.000 1.029 148 S CA 0.829 58.727 58.200 -0.503 0.000 0.988 148 S CB 0.042 62.637 63.200 -1.009 0.000 0.838 148 S HN 0.587 nan 8.310 nan 0.000 0.462 149 E N 1.152 121.284 120.200 -0.113 0.000 2.047 149 E HA 0.020 4.368 4.350 -0.004 0.000 0.191 149 E C 2.147 178.716 176.600 -0.052 0.000 0.987 149 E CA 1.014 57.379 56.400 -0.059 0.000 0.799 149 E CB -0.334 29.339 29.700 -0.045 0.000 0.752 149 E HN 0.425 nan 8.360 nan 0.000 0.449 150 L N 0.673 121.860 121.223 -0.059 0.000 2.042 150 L HA -0.222 4.116 4.340 -0.004 0.000 0.210 150 L C 2.468 179.277 176.870 -0.101 0.000 1.076 150 L CA 1.062 55.861 54.840 -0.068 0.000 0.749 150 L CB -0.296 41.725 42.059 -0.064 0.000 0.893 150 L HN 0.151 nan 8.230 nan 0.000 0.432 151 A N 0.177 122.946 122.820 -0.085 0.000 1.908 151 A HA -0.226 4.091 4.320 -0.004 0.000 0.218 151 A C 2.031 179.446 177.584 -0.282 0.000 1.181 151 A CA 1.710 53.601 52.037 -0.244 0.000 0.627 151 A CB -0.526 18.503 19.000 0.048 0.000 0.818 151 A HN 0.382 nan 8.150 nan 0.000 0.445 152 I N -0.134 120.453 120.570 0.028 0.000 2.110 152 I HA -0.215 3.953 4.170 -0.004 0.000 0.236 152 I C 2.358 178.495 176.117 0.033 0.000 1.068 152 I CA 2.016 63.388 61.300 0.120 0.000 1.333 152 I CB -1.502 36.484 38.000 -0.024 0.000 1.054 152 I HN 0.366 nan 8.210 nan 0.000 0.402 153 K N 1.591 121.968 120.400 -0.038 0.000 2.097 153 K HA -0.263 4.054 4.320 -0.004 0.000 0.214 153 K C 1.986 178.567 176.600 -0.033 0.000 1.052 153 K CA 3.076 59.340 56.287 -0.039 0.000 0.932 153 K CB -0.681 31.791 32.500 -0.048 0.000 0.716 153 K HN 0.578 nan 8.250 nan 0.000 0.455 154 T N -2.552 111.944 114.554 -0.096 0.000 2.812 154 T HA -0.119 4.228 4.350 -0.004 0.000 0.264 154 T C 1.762 176.393 174.700 -0.116 0.000 1.042 154 T CA 0.955 62.968 62.100 -0.144 0.000 1.140 154 T CB -0.634 68.088 68.868 -0.244 0.000 0.870 154 T HN 0.269 nan 8.240 nan 0.000 0.445 155 W N 1.144 122.333 121.300 -0.185 0.000 2.350 155 W HA 0.095 4.753 4.660 -0.005 0.000 0.289 155 W C 2.060 178.530 176.519 -0.081 0.000 1.215 155 W CA -0.422 56.783 57.345 -0.234 0.000 1.236 155 W CB -1.024 28.334 29.460 -0.169 0.000 1.130 155 W HN 0.267 nan 8.180 nan 0.000 0.541 156 I N -0.213 120.475 120.570 0.198 0.000 2.193 156 I HA -0.286 3.882 4.170 -0.004 0.000 0.240 156 I C 2.564 178.774 176.117 0.155 0.000 1.084 156 I CA 1.600 63.015 61.300 0.191 0.000 1.365 156 I CB -1.116 36.977 38.000 0.155 0.000 1.064 156 I HN -0.160 nan 8.210 nan 0.000 0.410 157 Q N 0.499 120.356 119.800 0.095 0.000 2.124 157 Q HA -0.139 4.199 4.340 -0.004 0.000 0.202 157 Q C 2.119 178.159 176.000 0.066 0.000 0.977 157 Q CA 1.757 57.604 55.803 0.073 0.000 0.850 157 Q CB -0.464 28.297 28.738 0.039 0.000 0.901 157 Q HN 0.493 nan 8.270 nan 0.000 0.429 158 L N -0.592 120.658 121.223 0.045 0.000 2.083 158 L HA -0.137 4.200 4.340 -0.004 0.000 0.209 158 L C 2.275 179.251 176.870 0.178 0.000 1.083 158 L CA 1.106 55.990 54.840 0.073 0.000 0.752 158 L CB -0.582 41.434 42.059 -0.071 0.000 0.899 158 L HN 0.279 nan 8.230 nan 0.000 0.433 159 A N 0.579 123.513 122.820 0.189 0.000 1.872 159 A HA -0.219 4.098 4.320 -0.004 0.000 0.214 159 A C 2.270 179.908 177.584 0.089 0.000 1.187 159 A CA 1.750 53.872 52.037 0.142 0.000 0.614 159 A CB -0.381 18.702 19.000 0.138 0.000 0.826 159 A HN 0.354 nan 8.150 nan 0.000 0.442 160 K N 0.578 121.035 120.400 0.096 0.000 2.103 160 K HA -0.161 4.157 4.320 -0.004 0.000 0.207 160 K C 1.557 178.190 176.600 0.055 0.000 1.048 160 K CA 2.148 58.476 56.287 0.069 0.000 0.930 160 K CB -0.333 32.221 32.500 0.091 0.000 0.716 160 K HN 0.570 nan 8.250 nan 0.000 0.444 161 E N -0.428 119.810 120.200 0.063 0.000 2.216 161 E HA -0.005 4.342 4.350 -0.004 0.000 0.192 161 E C 1.479 178.109 176.600 0.050 0.000 0.988 161 E CA 0.744 57.177 56.400 0.055 0.000 0.834 161 E CB 0.003 29.740 29.700 0.061 0.000 0.772 161 E HN 0.505 nan 8.360 nan 0.000 0.479 162 A N 0.260 123.112 122.820 0.053 0.000 2.259 162 A HA 0.256 4.573 4.320 -0.004 0.000 0.208 162 A C 1.516 179.114 177.584 0.022 0.000 1.201 162 A CA 0.756 52.814 52.037 0.035 0.000 0.824 162 A CB -0.356 18.659 19.000 0.025 0.000 0.838 162 A HN 0.308 nan 8.150 nan 0.000 0.485 163 G N -1.750 107.066 108.800 0.026 0.000 2.132 163 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.234 163 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.234 163 G C 0.369 175.283 174.900 0.022 0.000 0.989 163 G CA 0.107 45.219 45.100 0.021 0.000 0.676 163 G HN 1.137 nan 8.290 nan 0.000 0.522 164 C N 1.583 120.894 119.300 0.019 0.000 2.632 164 C HA 0.704 5.162 4.460 -0.004 0.000 0.415 164 C C 1.353 176.332 174.990 -0.019 0.000 1.332 164 C CA 0.298 59.321 59.018 0.009 0.000 1.874 164 C CB -0.631 27.113 27.740 0.007 0.000 2.596 164 C HN 1.596 nan 8.230 nan 0.000 0.590 165 A N 6.397 129.208 122.820 -0.014 0.000 2.354 165 A HA 0.492 4.809 4.320 -0.004 0.000 0.281 165 A C -0.197 177.248 177.584 -0.232 0.000 1.174 165 A CA -0.026 51.970 52.037 -0.069 0.000 0.828 165 A CB 0.173 19.212 19.000 0.065 0.000 1.099 165 A HN 0.948 nan 8.150 nan 0.000 0.516 166 Q N 1.488 121.083 119.800 -0.341 0.000 2.327 166 Q HA 0.471 4.809 4.340 -0.004 0.000 0.270 166 Q C -1.561 173.996 176.000 -0.739 0.000 1.022 166 Q CA -0.566 54.837 55.803 -0.668 0.000 0.773 166 Q CB 2.341 30.509 28.738 -0.951 0.000 1.251 166 Q HN 0.635 nan 8.270 nan 0.000 0.457 167 L N 3.417 124.261 121.223 -0.631 0.000 2.301 167 L HA 0.400 4.737 4.340 -0.004 0.000 0.278 167 L C -0.929 175.821 176.870 -0.199 0.000 1.022 167 L CA 0.282 54.885 54.840 -0.395 0.000 0.854 167 L CB 0.120 41.958 42.059 -0.368 0.000 1.226 167 L HN 0.713 nan 8.230 nan 0.000 0.429 168 F N 1.406 121.336 119.950 -0.034 0.000 2.289 168 F HA 0.138 4.662 4.527 -0.005 0.000 0.280 168 F C 1.319 177.115 175.800 -0.006 0.000 1.045 168 F CA 0.064 58.066 58.000 0.002 0.000 1.236 168 F CB 0.240 39.263 39.000 0.037 0.000 1.116 168 F HN 0.482 nan 8.300 nan 0.000 0.550 169 N N -0.162 118.655 118.700 0.195 0.000 2.466 169 N HA 0.011 4.748 4.740 -0.004 0.000 0.211 169 N C -0.920 174.586 175.510 -0.007 0.000 1.256 169 N CA -0.070 53.020 53.050 0.067 0.000 0.840 169 N CB 0.188 38.715 38.487 0.067 0.000 1.079 169 N HN 0.026 nan 8.380 nan 0.000 0.466 170 C N 1.376 120.678 119.300 0.005 0.000 2.335 170 C HA 0.468 4.925 4.460 -0.004 0.000 0.318 170 C C -2.545 172.429 174.990 -0.027 0.000 1.150 170 C CA -2.492 56.516 59.018 -0.016 0.000 1.466 170 C CB -0.268 27.473 27.740 0.001 0.000 2.024 170 C HN 0.190 nan 8.230 nan 0.000 0.429 171 P HA 0.139 nan 4.420 nan 0.000 0.267 171 P C -0.452 176.841 177.300 -0.011 0.000 1.200 171 P CA 0.143 63.211 63.100 -0.053 0.000 0.772 171 P CB 0.521 32.168 31.700 -0.087 0.000 0.855 172 V N 2.341 122.258 119.914 0.005 0.000 2.607 172 V HA 0.185 4.303 4.120 -0.004 0.000 0.289 172 V C 1.492 177.594 176.094 0.014 0.000 1.053 172 V CA 0.469 62.779 62.300 0.017 0.000 0.996 172 V CB 0.877 32.712 31.823 0.022 0.000 0.995 172 V HN 0.776 nan 8.190 nan 0.000 0.476 173 T N -0.039 114.524 114.554 0.014 0.000 2.999 173 T HA 0.594 4.941 4.350 -0.004 0.000 0.247 173 T C 0.378 175.085 174.700 0.012 0.000 1.012 173 T CA 0.515 62.620 62.100 0.009 0.000 1.048 173 T CB 0.564 69.434 68.868 0.003 0.000 1.020 173 T HN 1.094 nan 8.240 nan 0.000 0.478 174 A N 0.473 123.299 122.820 0.010 0.000 2.589 174 A HA 0.723 5.040 4.320 -0.004 0.000 0.296 174 A C -1.606 175.970 177.584 -0.013 0.000 1.062 174 A CA -0.932 51.108 52.037 0.005 0.000 0.686 174 A CB 1.042 20.045 19.000 0.004 0.000 1.282 174 A HN 0.371 nan 8.150 nan 0.000 0.404 175 I N 1.658 122.213 120.570 -0.026 0.000 2.354 175 I HA 0.507 4.675 4.170 -0.004 0.000 0.292 175 I C 0.402 176.439 176.117 -0.134 0.000 0.989 175 I CA -0.431 60.814 61.300 -0.092 0.000 1.188 175 I CB 1.506 39.449 38.000 -0.094 0.000 1.342 175 I HN 0.692 nan 8.210 nan 0.000 0.457 176 R N 5.366 125.741 120.500 -0.208 0.000 2.740 176 R HA 0.496 4.834 4.340 -0.004 0.000 0.282 176 R C -1.255 174.831 176.300 -0.358 0.000 0.969 176 R CA -0.676 55.318 56.100 -0.177 0.000 0.918 176 R CB 1.549 31.802 30.300 -0.077 0.000 1.175 176 R HN 0.597 nan 8.270 nan 0.000 0.464 177 H N 2.065 121.078 119.070 -0.095 0.000 2.495 177 H HA 0.217 4.770 4.556 -0.004 0.000 0.348 177 H C -0.490 174.818 175.328 -0.034 0.000 1.113 177 H CA -0.554 55.412 56.048 -0.137 0.000 1.195 177 H CB 2.114 31.647 29.762 -0.381 0.000 1.521 177 H HN 0.657 nan 8.280 nan 0.000 0.509 178 D N 0.525 120.989 120.400 0.105 0.000 2.825 178 D HA 0.001 4.638 4.640 -0.004 0.000 0.249 178 D C 0.580 176.942 176.300 0.103 0.000 1.286 178 D CA 0.095 54.144 54.000 0.082 0.000 1.168 178 D CB 0.914 41.745 40.800 0.051 0.000 0.926 178 D HN 0.507 nan 8.370 nan 0.000 0.216 179 D N -1.784 118.668 120.400 0.086 0.000 2.059 179 D HA -0.004 4.634 4.640 -0.004 0.000 0.398 179 D C 0.551 176.894 176.300 0.072 0.000 1.003 179 D CA 0.135 54.185 54.000 0.083 0.000 0.916 179 D CB 0.461 41.297 40.800 0.060 0.000 1.647 179 D HN -0.107 nan 8.370 nan 0.000 0.529 180 D N 0.142 120.578 120.400 0.060 0.000 2.113 180 D HA 0.210 4.848 4.640 -0.004 0.000 0.206 180 D C 1.346 177.684 176.300 0.063 0.000 0.979 180 D CA 1.463 55.492 54.000 0.050 0.000 0.862 180 D CB -0.090 40.732 40.800 0.036 0.000 1.013 180 D HN 0.265 nan 8.370 nan 0.000 0.455 181 G N -0.830 108.011 108.800 0.068 0.000 3.214 181 G HA2 0.543 4.500 3.960 -0.004 0.000 0.188 181 G HA3 0.543 4.500 3.960 -0.004 0.000 0.188 181 G C -1.410 173.535 174.900 0.075 0.000 1.126 181 G CA -0.347 44.800 45.100 0.078 0.000 0.796 181 G HN 0.035 nan 8.290 nan 0.000 0.631 182 V N 1.025 120.957 119.914 0.030 0.000 2.588 182 V HA 0.578 4.695 4.120 -0.004 0.000 0.304 182 V C -0.248 175.805 176.094 -0.068 0.000 1.042 182 V CA -0.652 61.598 62.300 -0.083 0.000 0.877 182 V CB 1.493 33.260 31.823 -0.093 0.000 0.996 182 V HN 0.908 nan 8.190 nan 0.000 0.425 183 T N 3.050 117.534 114.554 -0.118 0.000 2.867 183 T HA 0.824 5.171 4.350 -0.004 0.000 0.282 183 T C -0.493 174.164 174.700 -0.073 0.000 1.000 183 T CA -0.473 61.593 62.100 -0.057 0.000 1.042 183 T CB 1.496 70.338 68.868 -0.043 0.000 0.973 183 T HN 0.626 nan 8.240 nan 0.000 0.465 184 I N -0.545 120.023 120.570 -0.003 0.000 2.410 184 I HA 0.533 4.700 4.170 -0.004 0.000 0.286 184 I C -0.261 175.887 176.117 0.052 0.000 1.009 184 I CA -1.237 60.070 61.300 0.011 0.000 1.111 184 I CB 1.502 39.513 38.000 0.019 0.000 1.262 184 I HN 0.732 nan 8.210 nan 0.000 0.443 185 E N 4.034 124.246 120.200 0.020 0.000 2.200 185 E HA 0.604 4.952 4.350 -0.004 0.000 0.283 185 E C -0.472 176.152 176.600 0.039 0.000 1.015 185 E CA -0.706 55.706 56.400 0.021 0.000 0.819 185 E CB 1.114 30.811 29.700 -0.004 0.000 1.081 185 E HN 0.737 nan 8.360 nan 0.000 0.397 186 T N -0.866 113.726 114.554 0.064 0.000 2.940 186 T HA 0.544 4.892 4.350 -0.004 0.000 0.288 186 T C 0.977 175.699 174.700 0.037 0.000 1.045 186 T CA -0.513 61.626 62.100 0.065 0.000 1.018 186 T CB 1.652 70.594 68.868 0.123 0.000 1.151 186 T HN 0.499 nan 8.240 nan 0.000 0.529 187 A N -0.048 122.785 122.820 0.022 0.000 2.178 187 A HA 0.022 4.339 4.320 -0.004 0.000 0.218 187 A C 1.556 179.151 177.584 0.018 0.000 1.157 187 A CA 1.649 53.691 52.037 0.009 0.000 0.689 187 A CB -1.077 17.919 19.000 -0.006 0.000 0.787 187 A HN 0.940 nan 8.150 nan 0.000 0.465 188 D N -1.611 118.817 120.400 0.047 0.000 2.296 188 D HA 0.399 5.037 4.640 -0.004 0.000 0.248 188 D C 1.218 177.539 176.300 0.034 0.000 1.162 188 D CA 1.546 55.584 54.000 0.064 0.000 0.956 188 D CB 0.066 40.944 40.800 0.130 0.000 1.011 188 D HN 0.337 nan 8.370 nan 0.000 0.404 189 G N -1.288 107.536 108.800 0.041 0.000 3.135 189 G HA2 0.515 4.473 3.960 -0.004 0.000 0.278 189 G HA3 0.515 4.473 3.960 -0.004 0.000 0.278 189 G C -1.332 173.412 174.900 -0.260 0.000 1.302 189 G CA -0.523 44.482 45.100 -0.158 0.000 0.880 189 G HN 0.136 nan 8.290 nan 0.000 0.574 190 E N -0.225 119.695 120.200 -0.467 0.000 2.176 190 E HA 0.500 4.847 4.350 -0.004 0.000 0.267 190 E C -1.634 174.643 176.600 -0.538 0.000 0.893 190 E CA -0.305 55.892 56.400 -0.338 0.000 0.761 190 E CB 2.045 31.643 29.700 -0.170 0.000 1.133 190 E HN 0.398 nan 8.360 nan 0.000 0.409 191 Y N 0.786 121.091 120.300 0.008 0.000 2.499 191 Y HA 0.295 4.842 4.550 -0.005 0.000 0.347 191 Y C 0.047 175.969 175.900 0.036 0.000 0.987 191 Y CA -0.995 57.130 58.100 0.042 0.000 1.044 191 Y CB 1.916 40.379 38.460 0.005 0.000 1.245 191 Y HN 0.419 nan 8.280 nan 0.000 0.461 192 Q N 1.414 121.361 119.800 0.245 0.000 2.456 192 Q HA 0.996 5.333 4.340 -0.004 0.000 0.283 192 Q C -1.886 174.235 176.000 0.203 0.000 1.084 192 Q CA -1.240 54.656 55.803 0.155 0.000 0.801 192 Q CB 2.955 31.742 28.738 0.082 0.000 1.434 192 Q HN 0.819 nan 8.270 nan 0.000 0.419 193 A N 0.827 123.726 122.820 0.131 0.000 2.602 193 A HA 0.437 4.754 4.320 -0.004 0.000 0.290 193 A C -0.337 177.299 177.584 0.086 0.000 1.114 193 A CA -0.744 51.376 52.037 0.138 0.000 0.683 193 A CB 1.576 20.661 19.000 0.141 0.000 1.281 193 A HN 0.787 nan 8.150 nan 0.000 0.416 194 K N -0.139 120.305 120.400 0.073 0.000 2.057 194 K HA -0.044 4.274 4.320 -0.004 0.000 0.207 194 K C 0.224 176.856 176.600 0.054 0.000 1.049 194 K CA 1.374 57.689 56.287 0.047 0.000 0.931 194 K CB -0.062 32.451 32.500 0.022 0.000 0.714 194 K HN 0.532 nan 8.250 nan 0.000 0.440 195 K N -1.290 119.149 120.400 0.065 0.000 2.466 195 K HA 0.590 4.907 4.320 -0.004 0.000 0.260 195 K C -1.632 175.048 176.600 0.133 0.000 1.011 195 K CA -0.818 55.532 56.287 0.105 0.000 0.871 195 K CB 2.450 34.981 32.500 0.052 0.000 1.404 195 K HN -0.005 nan 8.250 nan 0.000 0.450 196 A N 1.284 124.221 122.820 0.195 0.000 2.515 196 A HA 0.727 5.044 4.320 -0.004 0.000 0.298 196 A C -1.634 176.042 177.584 0.154 0.000 1.059 196 A CA -0.597 51.523 52.037 0.139 0.000 0.698 196 A CB 0.854 19.901 19.000 0.078 0.000 1.289 196 A HN 0.505 nan 8.150 nan 0.000 0.404 197 I N 1.381 122.002 120.570 0.085 0.000 2.406 197 I HA 0.415 4.582 4.170 -0.004 0.000 0.290 197 I C -0.529 175.594 176.117 0.010 0.000 0.999 197 I CA -0.357 60.959 61.300 0.027 0.000 1.124 197 I CB 2.129 40.138 38.000 0.015 0.000 1.289 197 I HN 0.341 nan 8.210 nan 0.000 0.441 198 V N 5.826 125.738 119.914 -0.002 0.000 2.333 198 V HA 0.247 4.364 4.120 -0.004 0.000 0.274 198 V C -0.044 176.048 176.094 -0.003 0.000 1.028 198 V CA -0.502 61.804 62.300 0.011 0.000 0.851 198 V CB 0.627 32.467 31.823 0.027 0.000 1.000 198 V HN 0.983 nan 8.190 nan 0.000 0.456 199 C N 1.982 121.288 119.300 0.011 0.000 3.246 199 C HA 0.668 5.126 4.460 -0.004 0.000 0.204 199 C C 1.487 176.507 174.990 0.050 0.000 1.879 199 C CA -0.174 58.848 59.018 0.007 0.000 1.318 199 C CB -0.591 27.140 27.740 -0.016 0.000 2.288 199 C HN 0.812 nan 8.230 nan 0.000 0.530 200 A N 0.951 123.810 122.820 0.066 0.000 2.168 200 A HA 0.489 4.806 4.320 -0.004 0.000 0.215 200 A C 1.867 179.517 177.584 0.110 0.000 1.152 200 A CA 1.765 53.868 52.037 0.111 0.000 0.716 200 A CB -0.797 18.275 19.000 0.120 0.000 0.794 200 A HN 2.201 nan 8.150 nan 0.000 0.465 201 G N -1.208 107.622 108.800 0.050 0.000 2.514 201 G HA2 -0.351 3.606 3.960 -0.004 0.000 0.265 201 G HA3 -0.351 3.606 3.960 -0.004 0.000 0.265 201 G C 1.081 175.941 174.900 -0.066 0.000 1.150 201 G CA 0.914 46.014 45.100 -0.002 0.000 0.959 201 G HN 0.930 nan 8.290 nan 0.000 0.556 202 T N -0.231 114.209 114.554 -0.190 0.000 3.113 202 T HA 0.117 4.464 4.350 -0.004 0.000 0.263 202 T C 1.196 175.499 174.700 -0.662 0.000 1.143 202 T CA 1.912 63.734 62.100 -0.464 0.000 1.090 202 T CB -0.304 68.188 68.868 -0.626 0.000 0.922 202 T HN 0.469 nan 8.240 nan 0.000 0.521 203 W N -0.550 120.791 121.300 0.067 0.000 2.407 203 W HA 0.456 5.115 4.660 -0.001 0.000 0.370 203 W C 1.426 177.978 176.519 0.055 0.000 0.928 203 W CA -0.676 56.706 57.345 0.061 0.000 2.005 203 W CB 0.116 29.616 29.460 0.068 0.000 1.171 203 W HN -0.103 nan 8.180 nan 0.000 0.572 204 V N 1.278 121.307 119.914 0.191 0.000 2.720 204 V HA -0.249 3.868 4.120 -0.004 0.000 0.256 204 V C 2.332 178.507 176.094 0.135 0.000 1.082 204 V CA 1.913 64.295 62.300 0.137 0.000 1.101 204 V CB -0.053 31.816 31.823 0.078 0.000 0.693 204 V HN 0.162 nan 8.190 nan 0.000 0.479 205 K N 0.811 121.307 120.400 0.160 0.000 2.063 205 K HA -0.198 4.120 4.320 -0.004 0.000 0.208 205 K C 1.288 177.972 176.600 0.140 0.000 1.048 205 K CA 1.901 58.276 56.287 0.146 0.000 0.928 205 K CB -0.292 32.315 32.500 0.178 0.000 0.713 205 K HN 0.801 nan 8.250 nan 0.000 0.442 206 D N -0.049 120.449 120.400 0.165 0.000 2.400 206 D HA -0.044 4.593 4.640 -0.004 0.000 0.243 206 D C 0.965 177.316 176.300 0.085 0.000 1.184 206 D CA 0.134 54.199 54.000 0.109 0.000 0.853 206 D CB 0.292 41.142 40.800 0.083 0.000 0.944 206 D HN 0.118 nan 8.370 nan 0.000 0.501 207 L N -1.460 119.818 121.223 0.092 0.000 3.154 207 L HA 0.400 4.738 4.340 -0.004 0.000 0.280 207 L C -0.573 176.339 176.870 0.071 0.000 1.134 207 L CA 0.087 54.970 54.840 0.072 0.000 1.037 207 L CB 0.815 42.919 42.059 0.075 0.000 1.571 207 L HN 0.056 nan 8.230 nan 0.000 0.576 208 L N 0.982 122.253 121.223 0.080 0.000 2.448 208 L HA 0.448 4.785 4.340 -0.004 0.000 0.257 208 L C -1.907 175.010 176.870 0.078 0.000 1.504 208 L CA -0.833 54.056 54.840 0.081 0.000 0.852 208 L CB 1.294 43.404 42.059 0.084 0.000 1.051 208 L HN -0.182 nan 8.230 nan 0.000 0.518 209 P HA -0.195 nan 4.420 nan 0.000 0.219 209 P C 0.921 178.257 177.300 0.061 0.000 1.146 209 P CA 1.165 64.306 63.100 0.069 0.000 0.808 209 P CB 0.261 31.997 31.700 0.059 0.000 0.779 210 E N 0.594 120.830 120.200 0.059 0.000 2.274 210 E HA -0.075 4.272 4.350 -0.004 0.000 0.194 210 E C 0.828 177.453 176.600 0.042 0.000 0.996 210 E CA 0.085 56.516 56.400 0.051 0.000 0.840 210 E CB -1.003 28.730 29.700 0.056 0.000 0.772 210 E HN 0.284 nan 8.360 nan 0.000 0.491 211 L N 2.984 124.235 121.223 0.046 0.000 2.514 211 L HA 0.028 4.366 4.340 -0.004 0.000 0.280 211 L C -1.660 175.199 176.870 -0.018 0.000 1.223 211 L CA -0.958 53.900 54.840 0.030 0.000 0.864 211 L CB -0.012 42.073 42.059 0.042 0.000 1.118 211 L HN -0.005 nan 8.230 nan 0.000 0.494 212 P HA 0.098 nan 4.420 nan 0.000 0.220 212 P C -0.780 176.406 177.300 -0.189 0.000 1.793 212 P CA -0.033 62.943 63.100 -0.206 0.000 0.917 212 P CB -0.114 31.293 31.700 -0.489 0.000 1.755 213 V N -1.840 118.027 119.914 -0.078 0.000 2.459 213 V HA 0.663 4.780 4.120 -0.004 0.000 0.295 213 V C -0.361 175.718 176.094 -0.025 0.000 1.029 213 V CA -0.982 61.288 62.300 -0.050 0.000 0.874 213 V CB 2.036 33.843 31.823 -0.026 0.000 0.985 213 V HN -0.069 nan 8.190 nan 0.000 0.438 214 Q N 6.560 126.341 119.800 -0.032 0.000 2.381 214 Q HA 0.538 4.876 4.340 -0.004 0.000 0.263 214 Q C -2.758 173.198 176.000 -0.073 0.000 1.030 214 Q CA -2.255 53.531 55.803 -0.030 0.000 0.772 214 Q CB 2.201 30.929 28.738 -0.018 0.000 1.232 214 Q HN 0.673 nan 8.270 nan 0.000 0.476 215 P HA 0.058 nan 4.420 nan 0.000 0.268 215 P C -0.872 176.329 177.300 -0.165 0.000 1.204 215 P CA -0.040 62.916 63.100 -0.240 0.000 0.768 215 P CB 1.025 32.441 31.700 -0.472 0.000 0.842 216 V N 4.286 124.122 119.914 -0.129 0.000 2.686 216 V HA 0.310 4.428 4.120 -0.004 0.000 0.306 216 V C 0.556 176.579 176.094 -0.119 0.000 1.065 216 V CA -0.909 61.332 62.300 -0.099 0.000 0.894 216 V CB 2.183 33.972 31.823 -0.058 0.000 1.004 216 V HN 0.508 nan 8.190 nan 0.000 0.424 217 R N 4.351 124.797 120.500 -0.090 0.000 2.343 217 R HA 0.248 4.585 4.340 -0.004 0.000 0.326 217 R C -0.436 175.763 176.300 -0.169 0.000 1.055 217 R CA 0.001 56.050 56.100 -0.084 0.000 0.961 217 R CB 0.243 30.528 30.300 -0.025 0.000 0.978 217 R HN 0.500 nan 8.270 nan 0.000 0.443 218 K N 2.789 123.043 120.400 -0.244 0.000 2.295 218 K HA 0.533 4.851 4.320 -0.004 0.000 0.239 218 K C -1.186 175.294 176.600 -0.200 0.000 0.991 218 K CA -0.938 55.148 56.287 -0.335 0.000 0.845 218 K CB 2.381 34.415 32.500 -0.776 0.000 1.197 218 K HN 0.313 nan 8.250 nan 0.000 0.441 219 V N 2.835 122.667 119.914 -0.137 0.000 2.777 219 V HA 0.420 4.537 4.120 -0.004 0.000 0.306 219 V C -1.282 174.818 176.094 0.010 0.000 1.112 219 V CA -0.910 61.336 62.300 -0.090 0.000 0.917 219 V CB 1.554 33.414 31.823 0.063 0.000 1.018 219 V HN 0.665 nan 8.190 nan 0.000 0.426 220 F N 2.801 122.803 119.950 0.086 0.000 2.523 220 F HA 1.027 5.552 4.527 -0.004 0.000 0.329 220 F C 0.054 175.774 175.800 -0.132 0.000 1.061 220 F CA -1.255 56.720 58.000 -0.042 0.000 0.967 220 F CB 1.607 40.556 39.000 -0.084 0.000 1.218 220 F HN 0.603 nan 8.300 nan 0.000 0.480 221 A N 1.057 123.883 122.820 0.009 0.000 2.527 221 A HA 0.653 4.971 4.320 -0.004 0.000 0.293 221 A C -2.038 175.350 177.584 -0.326 0.000 1.117 221 A CA -0.713 51.240 52.037 -0.141 0.000 0.723 221 A CB 1.326 20.341 19.000 0.024 0.000 1.313 221 A HN 0.861 nan 8.150 nan 0.000 0.411 222 W N 1.368 122.365 121.300 -0.504 0.000 2.329 222 W HA 0.508 5.165 4.660 -0.005 0.000 0.312 222 W C -1.469 174.722 176.519 -0.546 0.000 1.054 222 W CA -0.065 56.950 57.345 -0.550 0.000 1.245 222 W CB 1.333 30.143 29.460 -1.083 0.000 1.255 222 W HN 0.657 nan 8.180 nan 0.000 0.436 223 Y N 0.853 121.059 120.300 -0.155 0.000 2.457 223 Y HA 0.138 4.686 4.550 -0.004 0.000 0.333 223 Y C 0.797 176.612 175.900 -0.141 0.000 1.119 223 Y CA -0.840 57.168 58.100 -0.153 0.000 1.143 223 Y CB 1.401 39.739 38.460 -0.204 0.000 1.230 223 Y HN 0.316 nan 8.280 nan 0.000 0.469 224 Q N 1.703 121.518 119.800 0.025 0.000 2.300 224 Q HA 0.609 4.947 4.340 -0.004 0.000 0.262 224 Q C -0.724 175.232 176.000 -0.074 0.000 1.109 224 Q CA -0.367 55.428 55.803 -0.014 0.000 0.905 224 Q CB 0.669 29.408 28.738 0.002 0.000 1.280 224 Q HN 0.663 nan 8.270 nan 0.000 0.426 225 A N 3.690 126.453 122.820 -0.095 0.000 2.637 225 A HA 0.741 5.059 4.320 -0.004 0.000 0.258 225 A C -0.933 176.645 177.584 -0.010 0.000 1.250 225 A CA -0.324 51.609 52.037 -0.173 0.000 0.931 225 A CB 1.096 19.911 19.000 -0.308 0.000 1.488 225 A HN 0.943 nan 8.150 nan 0.000 0.464 226 D N -4.039 116.423 120.400 0.103 0.000 2.583 226 D HA 0.456 5.093 4.640 -0.004 0.000 0.248 226 D C 0.840 177.218 176.300 0.130 0.000 1.209 226 D CA -0.026 54.045 54.000 0.118 0.000 0.848 226 D CB 0.648 41.516 40.800 0.113 0.000 1.431 226 D HN 0.623 nan 8.370 nan 0.000 0.436 227 G N 0.086 108.932 108.800 0.076 0.000 2.606 227 G HA2 -0.398 3.560 3.960 -0.004 0.000 0.223 227 G HA3 -0.398 3.560 3.960 -0.004 0.000 0.223 227 G C 1.224 176.150 174.900 0.043 0.000 1.106 227 G CA 1.404 46.539 45.100 0.060 0.000 0.745 227 G HN 0.703 nan 8.290 nan 0.000 0.597 228 R N -1.210 119.288 120.500 -0.003 0.000 2.313 228 R HA 0.164 4.501 4.340 -0.004 0.000 0.199 228 R C 0.985 177.139 176.300 -0.243 0.000 0.958 228 R CA 0.393 56.436 56.100 -0.095 0.000 1.047 228 R CB -0.279 29.929 30.300 -0.153 0.000 0.955 228 R HN 0.408 nan 8.270 nan 0.000 0.481 229 Y N 1.484 121.672 120.300 -0.186 0.000 2.524 229 Y HA 0.185 4.733 4.550 -0.004 0.000 0.266 229 Y C 0.728 176.474 175.900 -0.258 0.000 1.180 229 Y CA -0.377 57.391 58.100 -0.553 0.000 1.244 229 Y CB 0.648 38.741 38.460 -0.612 0.000 1.125 229 Y HN 0.172 nan 8.280 nan 0.000 0.524 230 S N -1.985 113.796 115.700 0.135 0.000 2.747 230 S HA 0.284 4.751 4.470 -0.004 0.000 0.300 230 S C 1.070 175.840 174.600 0.284 0.000 1.121 230 S CA -0.598 57.726 58.200 0.205 0.000 0.995 230 S CB 1.440 64.723 63.200 0.138 0.000 1.113 230 S HN -0.046 nan 8.310 nan 0.000 0.547 231 V N 1.411 121.478 119.914 0.254 0.000 2.490 231 V HA -0.123 3.994 4.120 -0.004 0.000 0.250 231 V C 2.607 178.810 176.094 0.181 0.000 1.061 231 V CA 1.537 63.978 62.300 0.235 0.000 1.064 231 V CB -1.002 30.944 31.823 0.205 0.000 0.670 231 V HN 0.783 nan 8.190 nan 0.000 0.461 232 K N 0.591 121.079 120.400 0.146 0.000 2.057 232 K HA -0.146 4.172 4.320 -0.004 0.000 0.207 232 K C 1.700 178.370 176.600 0.116 0.000 1.049 232 K CA 1.241 57.594 56.287 0.110 0.000 0.931 232 K CB -0.537 32.015 32.500 0.086 0.000 0.714 232 K HN 0.511 nan 8.250 nan 0.000 0.440 233 N N 0.762 119.546 118.700 0.140 0.000 2.346 233 N HA -0.038 4.700 4.740 -0.004 0.000 0.225 233 N C -0.562 175.083 175.510 0.224 0.000 1.144 233 N CA 0.084 53.219 53.050 0.142 0.000 0.837 233 N CB 0.147 38.699 38.487 0.107 0.000 1.069 233 N HN -0.088 nan 8.380 nan 0.000 0.487 234 K N -0.505 120.039 120.400 0.241 0.000 3.274 234 K HA -0.219 4.098 4.320 -0.004 0.000 0.300 234 K C -0.500 176.386 176.600 0.477 0.000 1.230 234 K CA 0.369 56.840 56.287 0.305 0.000 0.884 234 K CB -2.101 30.530 32.500 0.219 0.000 1.242 234 K HN 0.319 nan 8.250 nan 0.000 0.467 235 F N 1.797 121.909 119.950 0.270 0.000 2.467 235 F HA 0.291 4.816 4.527 -0.004 0.000 0.362 235 F C -1.854 174.034 175.800 0.146 0.000 1.090 235 F CA -2.003 56.108 58.000 0.184 0.000 1.202 235 F CB 0.648 39.740 39.000 0.153 0.000 1.113 235 F HN -0.115 nan 8.300 nan 0.000 0.541 236 P HA 0.349 nan 4.420 nan 0.000 0.285 236 P C -1.472 175.690 177.300 -0.231 0.000 1.269 236 P CA -0.647 62.319 63.100 -0.224 0.000 0.844 236 P CB 1.384 32.969 31.700 -0.192 0.000 1.094 237 A N 2.218 125.009 122.820 -0.048 0.000 2.407 237 A HA 0.557 4.875 4.320 -0.004 0.000 0.248 237 A C -0.198 177.270 177.584 -0.193 0.000 1.082 237 A CA 0.037 51.968 52.037 -0.177 0.000 0.785 237 A CB -0.757 18.146 19.000 -0.161 0.000 1.020 237 A HN 0.549 nan 8.150 nan 0.000 0.489 238 F N -0.593 119.176 119.950 -0.303 0.000 2.603 238 F HA 0.809 5.334 4.527 -0.004 0.000 0.317 238 F C -0.085 175.586 175.800 -0.217 0.000 1.066 238 F CA -0.587 57.271 58.000 -0.237 0.000 0.941 238 F CB 1.650 40.535 39.000 -0.191 0.000 1.291 238 F HN 0.547 nan 8.300 nan 0.000 0.472 239 T N -0.727 113.888 114.554 0.102 0.000 2.848 239 T HA 0.807 5.155 4.350 -0.004 0.000 0.285 239 T C -0.479 174.310 174.700 0.149 0.000 0.995 239 T CA -0.570 61.557 62.100 0.046 0.000 0.970 239 T CB 1.187 70.031 68.868 -0.040 0.000 0.976 239 T HN 1.234 nan 8.240 nan 0.000 0.441 240 G N 1.484 110.386 108.800 0.170 0.000 2.482 240 G HA2 0.644 4.602 3.960 -0.004 0.000 0.317 240 G HA3 0.644 4.602 3.960 -0.004 0.000 0.317 240 G C -1.162 173.882 174.900 0.239 0.000 1.241 240 G CA -0.808 44.500 45.100 0.347 0.000 0.967 240 G HN 0.770 nan 8.290 nan 0.000 0.482 241 E N 0.121 120.437 120.200 0.193 0.000 2.195 241 E HA 0.463 4.811 4.350 -0.004 0.000 0.271 241 E C -0.910 175.881 176.600 0.317 0.000 0.923 241 E CA -0.668 55.822 56.400 0.149 0.000 0.790 241 E CB 2.374 32.063 29.700 -0.017 0.000 1.155 241 E HN 0.114 nan 8.360 nan 0.000 0.402 242 L N 3.264 124.681 121.223 0.324 0.000 2.334 242 L HA 0.309 4.646 4.340 -0.004 0.000 0.270 242 L C -1.774 175.242 176.870 0.243 0.000 1.018 242 L CA -2.098 52.929 54.840 0.313 0.000 0.811 242 L CB 0.780 43.026 42.059 0.312 0.000 1.271 242 L HN 0.368 nan 8.230 nan 0.000 0.443 243 P HA -0.099 nan 4.420 nan 0.000 0.226 243 P C 0.992 178.359 177.300 0.112 0.000 1.146 243 P CA 1.086 64.281 63.100 0.159 0.000 0.773 243 P CB 0.135 31.897 31.700 0.103 0.000 0.772 244 N N -0.919 117.852 118.700 0.118 0.000 2.309 244 N HA -0.104 4.634 4.740 -0.004 0.000 0.182 244 N C 1.265 176.824 175.510 0.082 0.000 1.018 244 N CA 0.971 54.080 53.050 0.098 0.000 0.876 244 N CB -0.180 38.381 38.487 0.124 0.000 0.972 244 N HN 0.093 nan 8.380 nan 0.000 0.434 245 G N 0.555 109.408 108.800 0.088 0.000 2.175 245 G HA2 -0.203 3.755 3.960 -0.004 0.000 0.244 245 G HA3 -0.203 3.755 3.960 -0.004 0.000 0.244 245 G C -0.714 174.200 174.900 0.023 0.000 0.982 245 G CA 0.068 45.198 45.100 0.049 0.000 0.641 245 G HN 0.350 nan 8.290 nan 0.000 0.527 246 D N 1.473 121.907 120.400 0.058 0.000 2.383 246 D HA 0.444 5.081 4.640 -0.004 0.000 0.252 246 D C 0.754 177.005 176.300 -0.082 0.000 1.166 246 D CA 0.489 54.473 54.000 -0.026 0.000 0.879 246 D CB 0.670 41.495 40.800 0.043 0.000 1.164 246 D HN 0.468 nan 8.370 nan 0.000 0.462 247 Q N 1.559 121.209 119.800 -0.250 0.000 2.230 247 Q HA 0.454 4.791 4.340 -0.004 0.000 0.253 247 Q C -0.921 174.811 176.000 -0.446 0.000 0.919 247 Q CA -0.632 55.017 55.803 -0.257 0.000 0.908 247 Q CB 1.445 29.989 28.738 -0.322 0.000 1.245 247 Q HN 0.448 nan 8.270 nan 0.000 0.437 248 Y N 0.846 121.060 120.300 -0.143 0.000 2.477 248 Y HA 0.360 4.907 4.550 -0.004 0.000 0.347 248 Y C -0.759 174.945 175.900 -0.327 0.000 0.981 248 Y CA -1.139 56.768 58.100 -0.321 0.000 1.033 248 Y CB 1.311 39.378 38.460 -0.655 0.000 1.245 248 Y HN 0.509 nan 8.280 nan 0.000 0.455 249 Y N -0.402 119.759 120.300 -0.232 0.000 2.487 249 Y HA 1.030 5.577 4.550 -0.004 0.000 0.337 249 Y C -0.118 175.298 175.900 -0.807 0.000 1.076 249 Y CA -1.647 56.166 58.100 -0.480 0.000 1.115 249 Y CB 1.848 40.077 38.460 -0.386 0.000 1.235 249 Y HN 0.714 nan 8.280 nan 0.000 0.468 250 G N 1.248 109.208 108.800 -1.401 0.000 2.698 250 G HA2 0.613 4.570 3.960 -0.004 0.000 0.293 250 G HA3 0.613 4.570 3.960 -0.004 0.000 0.293 250 G C -2.346 171.568 174.900 -1.644 0.000 1.437 250 G CA -1.083 42.945 45.100 -1.787 0.000 0.852 250 G HN 0.535 nan 8.290 nan 0.000 0.499 251 F N -0.111 119.436 119.950 -0.672 0.000 2.577 251 F HA 0.575 5.100 4.527 -0.004 0.000 0.318 251 F C -2.193 173.526 175.800 -0.135 0.000 1.065 251 F CA -2.248 55.476 58.000 -0.461 0.000 0.929 251 F CB 2.758 41.378 39.000 -0.634 0.000 1.237 251 F HN 0.111 nan 8.300 nan 0.000 0.468 252 P HA 0.135 nan 4.420 nan 0.000 0.267 252 P C -0.719 176.682 177.300 0.168 0.000 1.209 252 P CA -0.241 63.082 63.100 0.372 0.000 0.763 252 P CB 0.376 32.314 31.700 0.396 0.000 0.816 253 A N 3.238 126.132 122.820 0.124 0.000 2.600 253 A HA -0.132 4.186 4.320 -0.004 0.000 0.244 253 A C 1.403 179.034 177.584 0.079 0.000 1.016 253 A CA 0.554 52.624 52.037 0.056 0.000 0.778 253 A CB -0.283 18.728 19.000 0.018 0.000 0.920 253 A HN 0.537 nan 8.150 nan 0.000 0.513 254 E N 1.799 122.043 120.200 0.073 0.000 2.016 254 E HA -0.033 4.314 4.350 -0.004 0.000 0.200 254 E C 0.582 177.225 176.600 0.072 0.000 0.949 254 E CA 1.481 57.925 56.400 0.073 0.000 0.879 254 E CB -0.057 29.689 29.700 0.077 0.000 0.846 254 E HN 0.847 nan 8.360 nan 0.000 0.507 255 N N 1.767 120.507 118.700 0.067 0.000 2.955 255 N HA 0.116 4.854 4.740 -0.004 0.000 0.242 255 N C -1.172 174.373 175.510 0.058 0.000 1.123 255 N CA 0.045 53.127 53.050 0.053 0.000 0.949 255 N CB 0.744 39.252 38.487 0.034 0.000 1.214 255 N HN 0.180 nan 8.380 nan 0.000 0.504 256 D N -0.129 120.304 120.400 0.055 0.000 2.746 256 D HA -0.165 4.472 4.640 -0.004 0.000 0.236 256 D C -0.823 175.504 176.300 0.045 0.000 1.129 256 D CA 0.924 54.951 54.000 0.045 0.000 0.691 256 D CB -1.325 39.499 40.800 0.040 0.000 1.077 256 D HN 0.780 nan 8.370 nan 0.000 0.432 257 A N 0.402 123.258 122.820 0.060 0.000 2.465 257 A HA 0.549 4.867 4.320 -0.004 0.000 0.292 257 A C -0.974 176.646 177.584 0.060 0.000 1.041 257 A CA -0.664 51.425 52.037 0.087 0.000 0.718 257 A CB 1.916 21.036 19.000 0.200 0.000 1.266 257 A HN 0.118 nan 8.150 nan 0.000 0.403 258 L N 2.374 123.581 121.223 -0.026 0.000 2.272 258 L HA 0.456 4.793 4.340 -0.004 0.000 0.289 258 L C -0.104 176.674 176.870 -0.154 0.000 1.032 258 L CA -0.113 54.678 54.840 -0.081 0.000 0.810 258 L CB 1.330 43.292 42.059 -0.162 0.000 1.205 258 L HN 0.782 nan 8.230 nan 0.000 0.422 259 K N 6.345 126.576 120.400 -0.281 0.000 2.234 259 K HA 0.479 4.797 4.320 -0.004 0.000 0.277 259 K C -0.775 175.645 176.600 -0.300 0.000 1.038 259 K CA -0.496 55.463 56.287 -0.546 0.000 0.888 259 K CB 0.929 32.888 32.500 -0.901 0.000 1.091 259 K HN 0.495 nan 8.250 nan 0.000 0.467 260 I N 0.434 120.842 120.570 -0.270 0.000 3.002 260 I HA 0.671 4.838 4.170 -0.004 0.000 0.310 260 I C 0.221 176.123 176.117 -0.358 0.000 1.087 260 I CA -1.067 60.041 61.300 -0.320 0.000 1.017 260 I CB 1.594 39.461 38.000 -0.222 0.000 1.226 260 I HN 0.683 nan 8.210 nan 0.000 0.443 261 G N 1.582 109.973 108.800 -0.681 0.000 2.732 261 G HA2 0.324 4.281 3.960 -0.004 0.000 0.296 261 G HA3 0.324 4.281 3.960 -0.004 0.000 0.296 261 G C -1.628 172.968 174.900 -0.506 0.000 1.448 261 G CA -0.703 44.050 45.100 -0.579 0.000 0.911 261 G HN 0.603 nan 8.290 nan 0.000 0.528 262 K N -0.573 119.742 120.400 -0.141 0.000 2.154 262 K HA 0.309 4.627 4.320 -0.004 0.000 0.264 262 K C 0.330 176.929 176.600 -0.001 0.000 1.008 262 K CA -0.432 55.704 56.287 -0.252 0.000 0.937 262 K CB 0.991 33.390 32.500 -0.168 0.000 1.002 262 K HN 0.754 nan 8.250 nan 0.000 0.469 263 H N 1.390 120.395 119.070 -0.109 0.000 2.695 263 H HA 0.074 4.627 4.556 -0.004 0.000 0.267 263 H C 1.269 176.682 175.328 0.141 0.000 0.973 263 H CA 1.333 57.486 56.048 0.176 0.000 1.223 263 H CB 0.351 30.184 29.762 0.119 0.000 1.442 263 H HN 0.812 nan 8.280 nan 0.000 0.478 264 N N -0.467 118.246 118.700 0.021 0.000 2.376 264 N HA 0.070 4.807 4.740 -0.004 0.000 0.177 264 N C 1.461 176.958 175.510 -0.021 0.000 1.024 264 N CA 0.652 53.709 53.050 0.011 0.000 0.893 264 N CB 0.328 38.817 38.487 0.003 0.000 0.980 264 N HN 0.237 nan 8.380 nan 0.000 0.439 265 G N -0.331 108.439 108.800 -0.051 0.000 2.975 265 G HA2 0.526 4.483 3.960 -0.004 0.000 0.159 265 G HA3 0.526 4.483 3.960 -0.004 0.000 0.159 265 G C 0.112 174.967 174.900 -0.076 0.000 1.525 265 G CA -0.243 44.829 45.100 -0.047 0.000 1.075 265 G HN 0.611 nan 8.290 nan 0.000 0.574 266 G N -1.126 107.628 108.800 -0.077 0.000 2.895 266 G HA2 0.286 4.244 3.960 -0.004 0.000 0.686 266 G HA3 0.286 4.244 3.960 -0.004 0.000 0.686 266 G C -0.341 174.518 174.900 -0.068 0.000 1.108 266 G CA 0.110 45.148 45.100 -0.103 0.000 0.761 266 G HN 0.985 nan 8.290 nan 0.000 0.611 267 Q N 1.350 121.115 119.800 -0.058 0.000 2.267 267 Q HA 0.547 4.884 4.340 -0.004 0.000 0.255 267 Q C 0.276 176.250 176.000 -0.042 0.000 0.923 267 Q CA -0.742 55.040 55.803 -0.035 0.000 0.925 267 Q CB 1.898 30.624 28.738 -0.020 0.000 1.195 267 Q HN 0.838 nan 8.270 nan 0.000 0.417 268 V N 5.417 125.307 119.914 -0.039 0.000 2.521 268 V HA 0.185 4.302 4.120 -0.004 0.000 0.286 268 V C 0.752 176.779 176.094 -0.112 0.000 1.034 268 V CA -0.041 62.208 62.300 -0.086 0.000 1.045 268 V CB -0.283 31.500 31.823 -0.066 0.000 0.974 268 V HN 0.827 nan 8.190 nan 0.000 0.480 269 I N 1.345 121.812 120.570 -0.173 0.000 3.264 269 I HA 0.682 4.849 4.170 -0.004 0.000 0.309 269 I C 0.168 176.090 176.117 -0.326 0.000 1.099 269 I CA -0.727 60.511 61.300 -0.103 0.000 0.989 269 I CB 2.260 40.325 38.000 0.109 0.000 1.250 269 I HN 0.494 nan 8.210 nan 0.000 0.478 270 H N -0.487 118.722 119.070 0.232 0.000 3.734 270 H HA 0.286 4.840 4.556 -0.004 0.000 0.253 270 H C 0.246 175.684 175.328 0.183 0.000 1.072 270 H CA 0.258 56.456 56.048 0.251 0.000 1.147 270 H CB 0.755 30.591 29.762 0.124 0.000 1.495 270 H HN 0.648 nan 8.280 nan 0.000 0.588 271 S N 0.036 115.777 115.700 0.069 0.000 2.568 271 S HA 0.615 5.083 4.470 -0.004 0.000 0.302 271 S C 1.307 175.468 174.600 -0.732 0.000 1.082 271 S CA -0.105 57.891 58.200 -0.341 0.000 1.009 271 S CB 1.649 64.749 63.200 -0.167 0.000 1.069 271 S HN 0.310 nan 8.310 nan 0.000 0.500 272 A N 2.412 124.488 122.820 -1.241 0.000 1.972 272 A HA -0.045 4.273 4.320 -0.004 0.000 0.219 272 A C 1.634 179.048 177.584 -0.284 0.000 1.169 272 A CA 2.162 53.605 52.037 -0.990 0.000 0.635 272 A CB -1.126 17.275 19.000 -0.998 0.000 0.810 272 A HN 0.962 nan 8.150 nan 0.000 0.446 273 D N -0.302 119.953 120.400 -0.242 0.000 2.178 273 D HA -0.127 4.511 4.640 -0.004 0.000 0.202 273 D C 1.712 177.991 176.300 -0.035 0.000 0.974 273 D CA 1.295 55.233 54.000 -0.103 0.000 0.841 273 D CB -0.175 40.566 40.800 -0.099 0.000 0.953 273 D HN 0.600 nan 8.370 nan 0.000 0.478 274 E N -0.234 119.952 120.200 -0.024 0.000 2.478 274 E HA -0.061 4.286 4.350 -0.004 0.000 0.198 274 E C 0.708 177.354 176.600 0.076 0.000 1.046 274 E CA -0.056 56.367 56.400 0.038 0.000 0.870 274 E CB 0.001 29.741 29.700 0.068 0.000 0.818 274 E HN 0.144 nan 8.360 nan 0.000 0.527 275 R N 2.067 122.632 120.500 0.107 0.000 3.688 275 R HA 0.035 4.372 4.340 -0.004 0.000 0.194 275 R C -0.331 176.014 176.300 0.074 0.000 1.677 275 R CA -0.272 55.904 56.100 0.127 0.000 1.351 275 R CB -0.454 29.971 30.300 0.209 0.000 1.338 275 R HN -0.064 nan 8.270 nan 0.000 0.731 276 V N 2.154 122.096 119.914 0.047 0.000 2.617 276 V HA 0.145 4.262 4.120 -0.004 0.000 0.304 276 V C -1.992 174.122 176.094 0.034 0.000 1.040 276 V CA -1.612 60.706 62.300 0.029 0.000 1.149 276 V CB 0.114 31.943 31.823 0.010 0.000 0.914 276 V HN 0.449 nan 8.190 nan 0.000 0.487 277 P HA 0.039 nan 4.420 nan 0.000 0.273 277 P C 0.760 178.117 177.300 0.096 0.000 1.252 277 P CA -0.052 63.090 63.100 0.071 0.000 0.809 277 P CB 0.304 32.041 31.700 0.062 0.000 1.017 278 F N 1.055 121.006 119.950 0.001 0.000 2.032 278 F HA -0.329 4.195 4.527 -0.004 0.000 0.297 278 F C 1.934 177.738 175.800 0.007 0.000 1.125 278 F CA 2.441 60.444 58.000 0.005 0.000 1.202 278 F CB -0.612 38.407 39.000 0.032 0.000 0.958 278 F HN 0.262 nan 8.300 nan 0.000 0.491 279 A N -0.735 121.963 122.820 -0.202 0.000 2.251 279 A HA 0.044 4.362 4.320 -0.004 0.000 0.209 279 A C 1.811 179.284 177.584 -0.185 0.000 1.187 279 A CA 0.545 52.382 52.037 -0.332 0.000 0.823 279 A CB -0.703 18.232 19.000 -0.108 0.000 0.846 279 A HN 0.614 nan 8.150 nan 0.000 0.486 280 E N -0.791 119.337 120.200 -0.120 0.000 2.107 280 E HA -0.002 4.346 4.350 -0.004 0.000 0.191 280 E C 0.265 176.820 176.600 -0.075 0.000 0.982 280 E CA 0.601 56.959 56.400 -0.069 0.000 0.809 280 E CB 0.086 29.767 29.700 -0.031 0.000 0.756 280 E HN 0.331 nan 8.360 nan 0.000 0.459 281 V N 1.366 121.223 119.914 -0.096 0.000 2.539 281 V HA 0.045 4.162 4.120 -0.004 0.000 0.292 281 V C 0.820 176.844 176.094 -0.115 0.000 1.045 281 V CA -0.245 62.006 62.300 -0.082 0.000 0.945 281 V CB 1.836 33.623 31.823 -0.059 0.000 0.993 281 V HN 0.104 nan 8.190 nan 0.000 0.464 282 V N 2.565 122.431 119.914 -0.081 0.000 3.633 282 V HA 0.158 4.276 4.120 -0.004 0.000 0.283 282 V C 1.467 177.525 176.094 -0.061 0.000 1.305 282 V CA 1.113 63.365 62.300 -0.080 0.000 1.153 282 V CB -0.137 31.655 31.823 -0.052 0.000 0.950 282 V HN 0.757 nan 8.190 nan 0.000 0.432 283 S N 1.097 116.764 115.700 -0.056 0.000 2.446 283 S HA -0.057 4.410 4.470 -0.004 0.000 0.225 283 S C 1.431 176.021 174.600 -0.017 0.000 1.016 283 S CA 1.134 59.322 58.200 -0.019 0.000 0.943 283 S CB -0.189 63.006 63.200 -0.008 0.000 0.786 283 S HN 0.667 nan 8.310 nan 0.000 0.508 284 D N 2.264 122.600 120.400 -0.106 0.000 2.087 284 D HA -0.072 4.566 4.640 -0.004 0.000 0.192 284 D C 2.181 178.438 176.300 -0.073 0.000 0.993 284 D CA 1.480 55.380 54.000 -0.166 0.000 0.828 284 D CB -1.034 39.466 40.800 -0.500 0.000 0.968 284 D HN 0.443 nan 8.370 nan 0.000 0.448 285 G N -0.290 108.416 108.800 -0.158 0.000 2.501 285 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.220 285 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.220 285 G C 0.951 175.995 174.900 0.240 0.000 1.114 285 G CA 1.337 46.461 45.100 0.040 0.000 0.757 285 G HN 0.417 nan 8.290 nan 0.000 0.559 286 S N -1.477 114.372 115.700 0.248 0.000 2.941 286 S HA 0.319 4.786 4.470 -0.004 0.000 0.251 286 S C 0.913 175.715 174.600 0.336 0.000 1.029 286 S CA 0.079 58.524 58.200 0.408 0.000 1.062 286 S CB 0.793 64.139 63.200 0.244 0.000 0.977 286 S HN 0.374 nan 8.310 nan 0.000 0.552 287 E N 1.853 122.225 120.200 0.286 0.000 2.076 287 E HA 0.134 4.481 4.350 -0.004 0.000 0.190 287 E C 1.799 178.568 176.600 0.280 0.000 0.979 287 E CA 0.993 57.535 56.400 0.237 0.000 0.807 287 E CB -0.135 29.674 29.700 0.181 0.000 0.761 287 E HN 0.698 nan 8.360 nan 0.000 0.454 288 A N -0.419 122.552 122.820 0.251 0.000 2.251 288 A HA 0.080 4.398 4.320 -0.004 0.000 0.209 288 A C 1.484 179.005 177.584 -0.106 0.000 1.187 288 A CA -0.242 51.828 52.037 0.054 0.000 0.823 288 A CB -0.540 18.416 19.000 -0.073 0.000 0.846 288 A HN 0.348 nan 8.150 nan 0.000 0.486 289 F N 1.533 121.455 119.950 -0.045 0.000 2.069 289 F HA -0.126 4.399 4.527 -0.004 0.000 0.298 289 F C -0.081 175.655 175.800 -0.107 0.000 1.113 289 F CA 2.361 60.313 58.000 -0.080 0.000 1.214 289 F CB -0.400 38.607 39.000 0.012 0.000 0.978 289 F HN 0.228 nan 8.300 nan 0.000 0.474 290 P HA -0.261 nan 4.420 nan 0.000 0.217 290 P C 1.600 178.840 177.300 -0.101 0.000 1.148 290 P CA 1.644 64.779 63.100 0.057 0.000 0.828 290 P CB -0.448 31.318 31.700 0.111 0.000 0.783 291 F N 0.335 119.999 119.950 -0.476 0.000 2.187 291 F HA -0.030 4.494 4.527 -0.004 0.000 0.295 291 F C 2.319 177.884 175.800 -0.392 0.000 1.091 291 F CA 1.045 58.684 58.000 -0.602 0.000 1.308 291 F CB -0.654 37.671 39.000 -1.125 0.000 1.030 291 F HN -0.314 nan 8.300 nan 0.000 0.487 292 L N -0.225 120.883 121.223 -0.191 0.000 2.056 292 L HA -0.160 4.178 4.340 -0.004 0.000 0.207 292 L C 2.657 179.371 176.870 -0.260 0.000 1.078 292 L CA 0.911 55.585 54.840 -0.277 0.000 0.749 292 L CB -0.625 41.125 42.059 -0.514 0.000 0.901 292 L HN 0.016 nan 8.230 nan 0.000 0.433 293 R N 0.561 120.971 120.500 -0.151 0.000 2.090 293 R HA -0.081 4.257 4.340 -0.004 0.000 0.228 293 R C 1.806 178.029 176.300 -0.128 0.000 1.110 293 R CA 1.418 57.480 56.100 -0.063 0.000 0.973 293 R CB -0.566 29.793 30.300 0.098 0.000 0.869 293 R HN 0.514 nan 8.270 nan 0.000 0.440 294 N N -0.909 117.669 118.700 -0.203 0.000 2.148 294 N HA -0.095 4.643 4.740 -0.004 0.000 0.186 294 N C 1.687 177.001 175.510 -0.328 0.000 1.031 294 N CA 1.197 54.097 53.050 -0.251 0.000 0.848 294 N CB 0.135 38.455 38.487 -0.279 0.000 1.005 294 N HN -0.076 nan 8.380 nan 0.000 0.427 295 V N 0.491 120.094 119.914 -0.519 0.000 2.685 295 V HA 0.105 4.222 4.120 -0.004 0.000 0.244 295 V C 0.709 176.595 176.094 -0.347 0.000 1.054 295 V CA 0.946 62.900 62.300 -0.578 0.000 1.076 295 V CB -0.090 31.014 31.823 -1.199 0.000 0.725 295 V HN 0.218 nan 8.190 nan 0.000 0.467 296 L N 1.898 122.943 121.223 -0.295 0.000 2.732 296 L HA 0.301 4.639 4.340 -0.004 0.000 0.246 296 L C -1.611 175.194 176.870 -0.109 0.000 1.407 296 L CA -1.003 53.767 54.840 -0.117 0.000 0.861 296 L CB 1.181 43.180 42.059 -0.099 0.000 1.161 296 L HN 0.154 nan 8.230 nan 0.000 0.510 297 P HA -0.120 nan 4.420 nan 0.000 0.220 297 P C 1.032 178.310 177.300 -0.036 0.000 1.148 297 P CA 0.901 63.960 63.100 -0.069 0.000 0.803 297 P CB 0.280 31.950 31.700 -0.051 0.000 0.782 298 G N -0.111 108.704 108.800 0.026 0.000 3.636 298 G HA2 0.272 4.229 3.960 -0.004 0.000 0.260 298 G HA3 0.272 4.229 3.960 -0.004 0.000 0.260 298 G C 0.420 175.319 174.900 -0.002 0.000 1.014 298 G CA -0.058 45.076 45.100 0.057 0.000 1.797 298 G HN 0.138 nan 8.290 nan 0.000 0.637 299 I N -0.206 120.278 120.570 -0.143 0.000 4.526 299 I HA 0.368 4.535 4.170 -0.004 0.000 0.330 299 I C 1.454 177.458 176.117 -0.189 0.000 1.323 299 I CA 0.922 62.041 61.300 -0.302 0.000 1.218 299 I CB 0.131 37.881 38.000 -0.416 0.000 1.233 299 I HN 0.539 nan 8.210 nan 0.000 0.430 300 G N 0.339 109.072 108.800 -0.111 0.000 2.645 300 G HA2 -0.279 3.678 3.960 -0.004 0.000 0.246 300 G HA3 -0.279 3.678 3.960 -0.004 0.000 0.246 300 G C 0.079 174.991 174.900 0.021 0.000 1.322 300 G CA -0.261 44.820 45.100 -0.033 0.000 0.898 300 G HN 0.406 nan 8.290 nan 0.000 0.573 301 C N -0.647 118.693 119.300 0.066 0.000 2.520 301 C HA 0.551 5.008 4.460 -0.004 0.000 0.376 301 C C 1.651 176.655 174.990 0.023 0.000 1.268 301 C CA -0.062 59.015 59.018 0.097 0.000 2.414 301 C CB 0.567 28.351 27.740 0.072 0.000 2.521 301 C HN 1.007 nan 8.230 nan 0.000 0.618 302 C N 2.734 121.927 119.300 -0.177 0.000 2.648 302 C HA 0.250 4.707 4.460 -0.004 0.000 0.419 302 C C 1.335 176.184 174.990 -0.235 0.000 1.352 302 C CA 0.034 58.666 59.018 -0.643 0.000 1.816 302 C CB -1.564 25.820 27.740 -0.593 0.000 2.598 302 C HN 0.875 nan 8.230 nan 0.000 0.598 303 L N 4.562 125.635 121.223 -0.250 0.000 2.347 303 L HA 0.329 4.667 4.340 -0.004 0.000 0.196 303 L C 0.139 177.062 176.870 0.088 0.000 1.072 303 L CA 0.327 55.138 54.840 -0.049 0.000 0.817 303 L CB -0.483 41.563 42.059 -0.022 0.000 1.029 303 L HN 0.861 nan 8.230 nan 0.000 0.478 304 Y N -2.205 118.031 120.300 -0.107 0.000 2.853 304 Y HA 0.806 5.354 4.550 -0.004 0.000 0.326 304 Y C -0.340 175.267 175.900 -0.488 0.000 1.384 304 Y CA -0.832 57.141 58.100 -0.213 0.000 1.077 304 Y CB 0.888 39.209 38.460 -0.232 0.000 1.395 304 Y HN -0.114 nan 8.280 nan 0.000 0.451 305 G N -0.483 107.833 108.800 -0.808 0.000 2.490 305 G HA2 0.706 4.664 3.960 -0.004 0.000 0.308 305 G HA3 0.706 4.664 3.960 -0.004 0.000 0.308 305 G C -1.777 172.806 174.900 -0.528 0.000 1.286 305 G CA -0.346 44.108 45.100 -1.077 0.000 0.825 305 G HN 1.254 nan 8.290 nan 0.000 0.479 306 A N -1.997 120.652 122.820 -0.285 0.000 3.120 306 A HA 0.996 5.314 4.320 -0.004 0.000 0.213 306 A C 0.433 178.009 177.584 -0.013 0.000 1.202 306 A CA 0.439 52.398 52.037 -0.130 0.000 0.876 306 A CB 0.878 19.633 19.000 -0.410 0.000 1.456 306 A HN 2.287 nan 8.150 nan 0.000 0.530 307 A N -1.409 121.358 122.820 -0.088 0.000 2.631 307 A HA 0.419 4.737 4.320 -0.004 0.000 0.258 307 A C 0.640 178.264 177.584 0.066 0.000 1.027 307 A CA 0.607 52.680 52.037 0.059 0.000 1.015 307 A CB -1.144 17.922 19.000 0.110 0.000 1.206 307 A HN 1.966 nan 8.150 nan 0.000 0.556 308 C N 1.287 120.543 119.300 -0.072 0.000 2.713 308 C HA 0.703 5.160 4.460 -0.004 0.000 0.330 308 C C 0.627 175.613 174.990 -0.007 0.000 1.416 308 C CA 0.819 59.842 59.018 0.008 0.000 2.351 308 C CB 0.269 27.914 27.740 -0.158 0.000 2.388 308 C HN 0.924 nan 8.230 nan 0.000 0.729 309 T N 0.263 114.828 114.554 0.017 0.000 2.879 309 T HA 0.402 4.749 4.350 -0.004 0.000 0.290 309 T C -0.979 173.748 174.700 0.044 0.000 0.993 309 T CA -0.319 61.749 62.100 -0.053 0.000 0.975 309 T CB 0.423 69.194 68.868 -0.162 0.000 0.981 309 T HN 0.743 nan 8.240 nan 0.000 0.439 310 Y N 1.507 121.738 120.300 -0.115 0.000 2.377 310 Y HA 0.181 4.729 4.550 -0.004 0.000 0.330 310 Y C 0.734 176.544 175.900 -0.150 0.000 1.108 310 Y CA -0.909 57.128 58.100 -0.104 0.000 1.308 310 Y CB 0.926 39.332 38.460 -0.091 0.000 1.216 310 Y HN 0.656 nan 8.280 nan 0.000 0.518 311 D N 4.017 124.419 120.400 0.003 0.000 2.639 311 D HA 0.036 4.673 4.640 -0.004 0.000 0.233 311 D C -0.629 175.654 176.300 -0.028 0.000 1.161 311 D CA -0.203 53.753 54.000 -0.073 0.000 1.003 311 D CB -0.482 40.254 40.800 -0.106 0.000 1.034 311 D HN 0.412 nan 8.370 nan 0.000 0.514 312 N N 0.798 119.500 118.700 0.004 0.000 2.497 312 N HA 0.051 4.788 4.740 -0.004 0.000 0.268 312 N C 0.170 175.694 175.510 0.023 0.000 1.171 312 N CA 0.021 53.091 53.050 0.033 0.000 0.948 312 N CB 1.149 39.666 38.487 0.049 0.000 1.069 312 N HN 0.294 nan 8.380 nan 0.000 0.460 313 S N 1.876 117.616 115.700 0.067 0.000 2.713 313 S HA 0.484 4.952 4.470 -0.004 0.000 0.283 313 S C -1.627 172.999 174.600 0.043 0.000 1.161 313 S CA -1.087 57.140 58.200 0.046 0.000 0.999 313 S CB 2.066 65.368 63.200 0.169 0.000 1.039 313 S HN 0.338 nan 8.310 nan 0.000 0.548 314 P HA -0.004 nan 4.420 nan 0.000 0.223 314 P C 0.277 177.648 177.300 0.118 0.000 1.151 314 P CA 1.133 64.241 63.100 0.013 0.000 0.787 314 P CB -0.196 31.458 31.700 -0.076 0.000 0.788 315 D N -1.170 119.354 120.400 0.207 0.000 2.431 315 D HA 0.014 4.652 4.640 -0.004 0.000 0.213 315 D C 0.533 176.951 176.300 0.196 0.000 1.130 315 D CA -0.362 53.758 54.000 0.200 0.000 0.834 315 D CB -0.467 40.468 40.800 0.224 0.000 0.985 315 D HN 0.070 nan 8.370 nan 0.000 0.504 316 E N -0.681 119.644 120.200 0.208 0.000 3.799 316 E HA -0.156 4.192 4.350 -0.004 0.000 0.320 316 E C -0.603 176.212 176.600 0.358 0.000 0.760 316 E CA 1.082 57.626 56.400 0.241 0.000 1.153 316 E CB -0.830 28.985 29.700 0.192 0.000 1.589 316 E HN 0.390 nan 8.360 nan 0.000 0.448 317 D N -0.687 119.925 120.400 0.353 0.000 2.348 317 D HA 0.283 4.921 4.640 -0.004 0.000 0.249 317 D C 0.490 177.114 176.300 0.540 0.000 1.110 317 D CA -0.214 54.044 54.000 0.431 0.000 0.967 317 D CB 0.404 41.386 40.800 0.303 0.000 1.139 317 D HN -0.052 nan 8.370 nan 0.000 0.466 318 F N 0.132 120.330 119.950 0.415 0.000 2.444 318 F HA 0.230 4.755 4.527 -0.004 0.000 0.331 318 F C 0.982 176.927 175.800 0.242 0.000 1.167 318 F CA -0.508 57.588 58.000 0.161 0.000 1.262 318 F CB 0.636 39.508 39.000 -0.212 0.000 1.196 318 F HN -0.061 nan 8.300 nan 0.000 0.583 319 I N 3.795 124.546 120.570 0.302 0.000 2.405 319 I HA 0.283 4.450 4.170 -0.004 0.000 0.280 319 I C -0.779 175.395 176.117 0.095 0.000 1.027 319 I CA -0.120 61.319 61.300 0.233 0.000 1.161 319 I CB 0.928 39.059 38.000 0.218 0.000 1.300 319 I HN 0.357 nan 8.210 nan 0.000 0.463 320 I N 5.558 126.194 120.570 0.110 0.000 2.464 320 I HA 0.435 4.603 4.170 -0.004 0.000 0.277 320 I C -0.942 175.194 176.117 0.032 0.000 1.040 320 I CA -0.126 61.172 61.300 -0.004 0.000 1.153 320 I CB 1.085 39.021 38.000 -0.106 0.000 1.274 320 I HN 0.426 nan 8.210 nan 0.000 0.469 321 D N 2.891 123.280 120.400 -0.017 0.000 2.654 321 D HA 0.214 4.852 4.640 -0.004 0.000 0.231 321 D C -0.732 175.525 176.300 -0.071 0.000 1.239 321 D CA -0.265 53.724 54.000 -0.017 0.000 0.790 321 D CB 2.461 43.279 40.800 0.030 0.000 1.480 321 D HN 0.210 nan 8.370 nan 0.000 0.442 322 T N 1.555 116.068 114.554 -0.068 0.000 2.918 322 T HA 0.336 4.683 4.350 -0.004 0.000 0.302 322 T C 0.464 175.173 174.700 0.015 0.000 1.045 322 T CA -0.289 61.780 62.100 -0.052 0.000 1.114 322 T CB 0.181 69.068 68.868 0.033 0.000 0.965 322 T HN 0.316 nan 8.240 nan 0.000 0.540 323 L N 7.137 128.390 121.223 0.049 0.000 2.514 323 L HA 0.163 4.501 4.340 -0.004 0.000 0.280 323 L C -1.231 175.656 176.870 0.029 0.000 1.223 323 L CA -1.116 53.770 54.840 0.076 0.000 0.864 323 L CB 0.783 42.939 42.059 0.161 0.000 1.118 323 L HN 0.612 nan 8.230 nan 0.000 0.494 324 P HA -0.193 nan 4.420 nan 0.000 0.217 324 P C 0.957 178.184 177.300 -0.122 0.000 1.158 324 P CA 1.819 64.901 63.100 -0.031 0.000 0.887 324 P CB 0.110 31.805 31.700 -0.010 0.000 0.792 325 G N -3.271 105.365 108.800 -0.274 0.000 2.887 325 G HA2 -0.007 3.950 3.960 -0.004 0.000 0.211 325 G HA3 -0.007 3.950 3.960 -0.004 0.000 0.211 325 G C 0.133 174.566 174.900 -0.778 0.000 1.152 325 G CA 0.105 44.866 45.100 -0.565 0.000 0.769 325 G HN 0.338 nan 8.290 nan 0.000 0.541 326 H N 0.708 119.709 119.070 -0.116 0.000 3.078 326 H HA 0.204 4.757 4.556 -0.004 0.000 0.319 326 H C -0.482 174.852 175.328 0.010 0.000 0.995 326 H CA -0.707 55.269 56.048 -0.121 0.000 1.417 326 H CB 1.939 31.478 29.762 -0.372 0.000 1.598 326 H HN 0.001 nan 8.280 nan 0.000 0.515 327 D N 1.216 121.696 120.400 0.135 0.000 2.264 327 D HA -0.158 4.480 4.640 -0.004 0.000 0.208 327 D C 1.814 178.293 176.300 0.298 0.000 0.966 327 D CA 0.497 54.614 54.000 0.195 0.000 0.864 327 D CB 0.282 41.161 40.800 0.133 0.000 0.933 327 D HN 0.450 nan 8.370 nan 0.000 0.499 328 N N 0.320 119.164 118.700 0.239 0.000 2.069 328 N HA -0.148 4.590 4.740 -0.004 0.000 0.196 328 N C 0.337 176.066 175.510 0.364 0.000 1.024 328 N CA 1.242 54.441 53.050 0.249 0.000 0.869 328 N CB -0.041 38.589 38.487 0.238 0.000 1.035 328 N HN 0.212 nan 8.380 nan 0.000 0.434 329 T N 0.412 115.183 114.554 0.363 0.000 2.863 329 T HA 0.449 4.796 4.350 -0.004 0.000 0.285 329 T C -1.087 173.675 174.700 0.102 0.000 1.009 329 T CA -0.892 61.387 62.100 0.298 0.000 0.989 329 T CB 0.730 69.765 68.868 0.278 0.000 1.004 329 T HN 0.044 nan 8.240 nan 0.000 0.455 330 L N 6.929 128.070 121.223 -0.138 0.000 2.329 330 L HA 0.663 5.001 4.340 -0.004 0.000 0.279 330 L C -1.306 175.445 176.870 -0.199 0.000 1.014 330 L CA -0.962 53.617 54.840 -0.436 0.000 0.814 330 L CB 1.481 42.826 42.059 -1.190 0.000 1.257 330 L HN 0.706 nan 8.230 nan 0.000 0.424 331 L N 3.620 124.757 121.223 -0.143 0.000 2.362 331 L HA 0.640 4.977 4.340 -0.004 0.000 0.271 331 L C -1.036 175.778 176.870 -0.092 0.000 1.002 331 L CA -0.750 54.043 54.840 -0.078 0.000 0.818 331 L CB 1.681 43.733 42.059 -0.012 0.000 1.298 331 L HN 0.548 nan 8.230 nan 0.000 0.420 332 I N 2.672 123.186 120.570 -0.094 0.000 2.410 332 I HA 0.463 4.631 4.170 -0.004 0.000 0.286 332 I C 0.585 176.635 176.117 -0.111 0.000 1.009 332 I CA 0.096 61.321 61.300 -0.126 0.000 1.111 332 I CB 2.070 39.967 38.000 -0.172 0.000 1.262 332 I HN 0.917 nan 8.210 nan 0.000 0.443 333 T N 2.167 116.662 114.554 -0.098 0.000 3.172 333 T HA 0.097 4.445 4.350 -0.004 0.000 0.261 333 T C 1.569 176.230 174.700 -0.066 0.000 0.854 333 T CA 0.684 62.740 62.100 -0.073 0.000 0.848 333 T CB 0.053 68.910 68.868 -0.017 0.000 1.267 333 T HN 0.689 nan 8.240 nan 0.000 0.581 334 G N 2.193 110.983 108.800 -0.018 0.000 2.559 334 G HA2 0.129 4.086 3.960 -0.004 0.000 0.216 334 G HA3 0.129 4.086 3.960 -0.004 0.000 0.216 334 G C 0.529 175.464 174.900 0.058 0.000 1.126 334 G CA 0.411 45.567 45.100 0.092 0.000 0.778 334 G HN 0.583 nan 8.290 nan 0.000 0.543 335 L N 1.232 122.305 121.223 -0.249 0.000 2.838 335 L HA 0.221 4.559 4.340 -0.004 0.000 0.287 335 L C 0.249 177.013 176.870 -0.176 0.000 1.124 335 L CA -0.086 54.461 54.840 -0.487 0.000 1.091 335 L CB -0.613 40.985 42.059 -0.768 0.000 1.448 335 L HN -0.196 nan 8.230 nan 0.000 0.455 336 S N 2.906 118.605 115.700 -0.002 0.000 3.812 336 S HA 0.495 4.962 4.470 -0.004 0.000 0.195 336 S C 1.462 175.952 174.600 -0.184 0.000 1.460 336 S CA 0.018 58.208 58.200 -0.016 0.000 1.052 336 S CB 0.113 63.400 63.200 0.145 0.000 1.385 336 S HN 1.154 nan 8.310 nan 0.000 0.490 337 G N 2.434 111.005 108.800 -0.382 0.000 2.179 337 G HA2 -0.249 3.708 3.960 -0.004 0.000 0.260 337 G HA3 -0.249 3.708 3.960 -0.004 0.000 0.260 337 G C 0.250 175.102 174.900 -0.080 0.000 0.977 337 G CA 0.299 44.992 45.100 -0.678 0.000 0.641 337 G HN 0.826 nan 8.290 nan 0.000 0.533 338 H N -1.456 117.632 119.070 0.031 0.000 2.637 338 H HA 0.542 5.096 4.556 -0.004 0.000 0.245 338 H C 1.242 176.829 175.328 0.432 0.000 1.190 338 H CA 0.301 56.469 56.048 0.199 0.000 0.934 338 H CB 0.002 29.874 29.762 0.183 0.000 1.950 338 H HN 0.366 nan 8.280 nan 0.000 0.614 339 G N 0.113 108.980 108.800 0.112 0.000 2.762 339 G HA2 -0.083 3.874 3.960 -0.004 0.000 0.209 339 G HA3 -0.083 3.874 3.960 -0.004 0.000 0.209 339 G C 1.028 176.063 174.900 0.226 0.000 1.134 339 G CA -0.193 44.918 45.100 0.017 0.000 0.781 339 G HN 0.306 nan 8.290 nan 0.000 0.528 340 F N 2.847 122.890 119.950 0.156 0.000 2.134 340 F HA -0.069 4.455 4.527 -0.004 0.000 0.299 340 F C 2.834 178.829 175.800 0.325 0.000 1.097 340 F CA 1.910 60.041 58.000 0.217 0.000 1.264 340 F CB 0.159 39.247 39.000 0.146 0.000 1.001 340 F HN 0.186 nan 8.300 nan 0.000 0.479 341 K N -0.952 119.675 120.400 0.378 0.000 2.286 341 K HA -0.228 4.090 4.320 -0.004 0.000 0.203 341 K C 1.500 178.197 176.600 0.162 0.000 1.045 341 K CA 1.978 58.386 56.287 0.202 0.000 0.935 341 K CB -0.992 31.490 32.500 -0.030 0.000 0.737 341 K HN 0.326 nan 8.250 nan 0.000 0.460 342 F N 0.985 121.049 119.950 0.190 0.000 2.754 342 F HA 0.306 4.830 4.527 -0.004 0.000 0.297 342 F C 2.484 178.253 175.800 -0.053 0.000 1.122 342 F CA 0.074 58.107 58.000 0.055 0.000 1.400 342 F CB 0.073 39.086 39.000 0.022 0.000 1.117 342 F HN 0.052 nan 8.300 nan 0.000 0.587 343 A N 0.648 123.527 122.820 0.099 0.000 1.915 343 A HA -0.334 3.984 4.320 -0.004 0.000 0.220 343 A C 2.444 179.923 177.584 -0.176 0.000 1.198 343 A CA 2.751 54.739 52.037 -0.081 0.000 0.647 343 A CB -1.305 17.564 19.000 -0.217 0.000 0.825 343 A HN 0.425 nan 8.150 nan 0.000 0.456 344 S N -0.939 114.597 115.700 -0.273 0.000 2.368 344 S HA -0.122 4.346 4.470 -0.004 0.000 0.225 344 S C 1.828 176.251 174.600 -0.296 0.000 1.030 344 S CA 1.426 59.405 58.200 -0.369 0.000 0.999 344 S CB -0.968 61.672 63.200 -0.933 0.000 0.844 344 S HN 0.618 nan 8.310 nan 0.000 0.459 345 V N 1.332 121.103 119.914 -0.238 0.000 2.548 345 V HA 0.118 4.236 4.120 -0.004 0.000 0.249 345 V C 2.186 178.184 176.094 -0.159 0.000 1.055 345 V CA 1.221 63.410 62.300 -0.185 0.000 1.065 345 V CB -0.516 31.228 31.823 -0.130 0.000 0.681 345 V HN 0.570 nan 8.190 nan 0.000 0.462 346 L N -0.025 121.112 121.223 -0.144 0.000 2.156 346 L HA 0.061 4.399 4.340 -0.004 0.000 0.208 346 L C 2.583 179.360 176.870 -0.155 0.000 1.095 346 L CA 1.344 56.093 54.840 -0.151 0.000 0.770 346 L CB -1.033 40.924 42.059 -0.170 0.000 0.914 346 L HN 0.462 nan 8.230 nan 0.000 0.439 347 G N -0.531 108.155 108.800 -0.189 0.000 2.408 347 G HA2 -0.263 3.694 3.960 -0.004 0.000 0.217 347 G HA3 -0.263 3.694 3.960 -0.004 0.000 0.217 347 G C 1.462 176.288 174.900 -0.124 0.000 1.150 347 G CA 0.527 45.541 45.100 -0.142 0.000 0.776 347 G HN 0.380 nan 8.290 nan 0.000 0.542 348 E N 0.407 120.411 120.200 -0.326 0.000 2.072 348 E HA -0.131 4.217 4.350 -0.004 0.000 0.191 348 E C 2.524 179.040 176.600 -0.139 0.000 0.985 348 E CA 1.254 57.412 56.400 -0.403 0.000 0.801 348 E CB -0.183 29.189 29.700 -0.546 0.000 0.750 348 E HN 0.567 nan 8.360 nan 0.000 0.452 349 I N -1.191 119.342 120.570 -0.062 0.000 2.493 349 I HA -0.031 4.137 4.170 -0.004 0.000 0.254 349 I C 2.180 178.331 176.117 0.057 0.000 1.160 349 I CA 1.412 62.732 61.300 0.033 0.000 1.445 349 I CB -0.215 37.834 38.000 0.082 0.000 1.086 349 I HN -0.006 nan 8.210 nan 0.000 0.433 350 A N 1.245 124.073 122.820 0.014 0.000 1.897 350 A HA 0.217 4.534 4.320 -0.004 0.000 0.215 350 A C 2.557 180.217 177.584 0.128 0.000 1.181 350 A CA 1.410 53.488 52.037 0.069 0.000 0.620 350 A CB -1.133 17.866 19.000 -0.002 0.000 0.821 350 A HN 0.553 nan 8.150 nan 0.000 0.443 351 A N 0.173 123.023 122.820 0.051 0.000 1.933 351 A HA -0.164 4.153 4.320 -0.004 0.000 0.218 351 A C 1.731 179.335 177.584 0.034 0.000 1.175 351 A CA 1.950 54.011 52.037 0.040 0.000 0.628 351 A CB -0.567 18.448 19.000 0.026 0.000 0.814 351 A HN 0.437 nan 8.150 nan 0.000 0.444 352 D N -1.032 119.387 120.400 0.033 0.000 2.097 352 D HA -0.128 4.510 4.640 -0.004 0.000 0.195 352 D C 1.578 177.917 176.300 0.064 0.000 0.989 352 D CA 1.276 55.294 54.000 0.029 0.000 0.827 352 D CB -0.486 40.328 40.800 0.023 0.000 0.966 352 D HN 0.474 nan 8.370 nan 0.000 0.456 353 F N 1.496 121.437 119.950 -0.015 0.000 2.161 353 F HA -0.180 4.344 4.527 -0.004 0.000 0.300 353 F C 2.089 177.889 175.800 0.001 0.000 1.089 353 F CA 1.522 59.521 58.000 -0.002 0.000 1.282 353 F CB -0.187 38.815 39.000 0.004 0.000 1.010 353 F HN -0.056 nan 8.300 nan 0.000 0.485 354 A N 0.367 123.167 122.820 -0.033 0.000 1.902 354 A HA -0.199 4.118 4.320 -0.004 0.000 0.217 354 A C 1.748 179.234 177.584 -0.163 0.000 1.181 354 A CA 1.468 53.441 52.037 -0.105 0.000 0.623 354 A CB -0.887 18.129 19.000 0.027 0.000 0.818 354 A HN 0.670 nan 8.150 nan 0.000 0.443 355 Q N 1.040 120.772 119.800 -0.112 0.000 2.399 355 Q HA 0.169 4.506 4.340 -0.004 0.000 0.307 355 Q C -1.054 174.875 176.000 -0.118 0.000 0.933 355 Q CA -0.021 55.723 55.803 -0.099 0.000 0.995 355 Q CB -0.467 28.237 28.738 -0.058 0.000 1.191 355 Q HN 0.641 nan 8.270 nan 0.000 0.426 356 D N 0.756 121.037 120.400 -0.199 0.000 2.903 356 D HA -0.253 4.385 4.640 -0.004 0.000 0.210 356 D C -0.451 175.794 176.300 -0.092 0.000 1.263 356 D CA 1.086 54.974 54.000 -0.186 0.000 0.661 356 D CB -0.412 40.284 40.800 -0.172 0.000 0.936 356 D HN 0.542 nan 8.370 nan 0.000 0.392 357 K N -0.138 120.225 120.400 -0.062 0.000 2.512 357 K HA 0.393 4.710 4.320 -0.004 0.000 0.272 357 K C 0.029 176.621 176.600 -0.014 0.000 1.033 357 K CA -0.783 55.483 56.287 -0.035 0.000 1.096 357 K CB 1.098 33.578 32.500 -0.034 0.000 1.498 357 K HN -0.084 nan 8.250 nan 0.000 0.629 358 K N 0.666 121.051 120.400 -0.025 0.000 2.324 358 K HA 0.122 4.440 4.320 -0.004 0.000 0.253 358 K C 0.868 177.432 176.600 -0.059 0.000 0.932 358 K CA -0.066 56.202 56.287 -0.031 0.000 0.799 358 K CB 1.909 34.384 32.500 -0.043 0.000 1.154 358 K HN 0.801 nan 8.250 nan 0.000 0.425 359 S N 1.789 117.457 115.700 -0.053 0.000 2.374 359 S HA -0.255 4.213 4.470 -0.004 0.000 0.227 359 S C 1.372 175.785 174.600 -0.312 0.000 1.037 359 S CA 1.967 60.130 58.200 -0.062 0.000 1.024 359 S CB -0.268 62.931 63.200 -0.002 0.000 0.861 359 S HN 0.768 nan 8.310 nan 0.000 0.456 360 D N 1.677 121.825 120.400 -0.421 0.000 7.473 360 D HA -0.243 4.395 4.640 -0.004 0.000 0.210 360 D C 0.168 176.233 176.300 -0.392 0.000 2.038 360 D CA 1.717 55.429 54.000 -0.481 0.000 0.668 360 D CB -0.983 39.454 40.800 -0.605 0.000 0.663 360 D HN 0.616 nan 8.370 nan 0.000 0.943 361 F N 0.767 120.739 119.950 0.037 0.000 2.485 361 F HA 0.142 4.667 4.527 -0.004 0.000 0.327 361 F C 1.259 177.095 175.800 0.060 0.000 1.203 361 F CA -0.182 57.852 58.000 0.057 0.000 1.295 361 F CB 0.160 39.196 39.000 0.060 0.000 1.191 361 F HN -0.056 nan 8.300 nan 0.000 0.588 362 D N 2.123 122.676 120.400 0.254 0.000 2.317 362 D HA 0.123 4.761 4.640 -0.004 0.000 0.234 362 D C -0.161 176.248 176.300 0.181 0.000 1.112 362 D CA -0.418 53.677 54.000 0.158 0.000 0.840 362 D CB 1.536 42.387 40.800 0.085 0.000 1.078 362 D HN 0.288 nan 8.370 nan 0.000 0.486 363 L N 3.380 124.718 121.223 0.192 0.000 2.728 363 L HA 0.062 4.400 4.340 -0.004 0.000 0.235 363 L C 1.855 178.801 176.870 0.127 0.000 1.197 363 L CA 0.124 55.147 54.840 0.305 0.000 0.992 363 L CB -1.253 40.972 42.059 0.277 0.000 1.263 363 L HN 0.456 nan 8.230 nan 0.000 0.484 364 T N 0.814 115.353 114.554 -0.025 0.000 2.652 364 T HA -0.089 4.259 4.350 -0.004 0.000 0.267 364 T C -0.389 174.161 174.700 -0.249 0.000 1.039 364 T CA 1.205 63.242 62.100 -0.106 0.000 1.153 364 T CB -1.140 67.670 68.868 -0.097 0.000 0.863 364 T HN 0.286 nan 8.240 nan 0.000 0.428 365 P HA 0.046 nan 4.420 nan 0.000 0.239 365 P C 0.043 176.889 177.300 -0.757 0.000 1.184 365 P CA 0.709 63.403 63.100 -0.677 0.000 0.760 365 P CB -0.458 30.712 31.700 -0.884 0.000 0.884 366 F N -0.608 119.278 119.950 -0.106 0.000 2.684 366 F HA 0.347 4.872 4.527 -0.004 0.000 0.298 366 F C 1.310 177.078 175.800 -0.053 0.000 1.120 366 F CA -1.005 56.960 58.000 -0.057 0.000 1.332 366 F CB -0.469 38.514 39.000 -0.029 0.000 0.986 366 F HN -0.320 nan 8.300 nan 0.000 0.524 367 R N 0.629 121.114 120.500 -0.026 0.000 2.697 367 R HA 0.005 4.343 4.340 -0.004 0.000 0.265 367 R C 1.256 177.502 176.300 -0.090 0.000 1.009 367 R CA -0.151 55.913 56.100 -0.061 0.000 1.099 367 R CB 0.336 30.558 30.300 -0.131 0.000 0.965 367 R HN 0.176 nan 8.270 nan 0.000 0.428 368 L N 1.922 123.128 121.223 -0.027 0.000 2.341 368 L HA 0.007 4.345 4.340 -0.004 0.000 0.214 368 L C 1.546 178.375 176.870 -0.068 0.000 1.115 368 L CA 1.466 56.329 54.840 0.039 0.000 0.820 368 L CB -0.139 41.986 42.059 0.110 0.000 0.944 368 L HN 0.636 nan 8.230 nan 0.000 0.452 369 S N -0.303 115.327 115.700 -0.116 0.000 2.382 369 S HA -0.182 4.285 4.470 -0.004 0.000 0.228 369 S C 1.876 176.343 174.600 -0.221 0.000 1.027 369 S CA 1.000 59.133 58.200 -0.112 0.000 0.991 369 S CB -0.312 62.837 63.200 -0.086 0.000 0.823 369 S HN 0.462 nan 8.310 nan 0.000 0.469 370 R N 0.836 121.079 120.500 -0.429 0.000 2.189 370 R HA -0.186 4.152 4.340 -0.004 0.000 0.252 370 R C 0.144 176.218 176.300 -0.376 0.000 1.134 370 R CA 1.320 57.117 56.100 -0.505 0.000 0.954 370 R CB -1.048 28.783 30.300 -0.781 0.000 0.890 370 R HN 0.418 nan 8.270 nan 0.000 0.443 371 F N 1.971 121.933 119.950 0.019 0.000 2.541 371 F HA 0.085 4.609 4.527 -0.004 0.000 0.378 371 F C 0.636 176.447 175.800 0.018 0.000 1.068 371 F CA -0.112 57.902 58.000 0.023 0.000 1.199 371 F CB 0.219 39.238 39.000 0.031 0.000 1.091 371 F HN 0.168 nan 8.300 nan 0.000 0.555 372 Q N 0.000 119.895 119.800 0.158 0.000 2.315 372 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 372 Q CA 0.000 55.855 55.803 0.086 0.000 1.022 372 Q CB 0.000 28.787 28.738 0.082 0.000 1.108 372 Q HN 0.000 nan 8.270 nan 0.000 0.481