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 1mb2_1_F DATA FIRST_RESID 1 DATA SEQUENCE MKTIFSGIQP SGVITIGNYI GALRQFVELQ HEYNCYFCIV DQHAITVWQD DATA SEQUENCE PHELRQNIRR LAALYLAVGI DPTQATLFIQ SEVPAHAQAA WMLQCIVYIG DATA SEQUENCE ELERMTQFKE KSAGKEAVSA GLLTYPPLMA ADILLYNTDI VPVGEDQKQH DATA SEQUENCE IELTRDLAER FNKRYGELFT IPEARIPKVG ARIMSLVDPT KKMSKSDPNP DATA SEQUENCE KAYITLLDDA KTIEKKIKSA VTDSEGTIRY DKEAKPGISN LLNIYSTLSG DATA SEQUENCE QSIEELERQY EGKGYGVFKA DLAQVVIETL RPIQERYHHW MESEELDRVL DATA SEQUENCE DEGAEKANRV ASEMVRKMEQ AMGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.286 176.300 -0.024 0.000 1.140 1 M CA 0.000 55.243 55.300 -0.095 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.096 0.000 1.302 2 K N 0.317 120.706 120.400 -0.018 0.000 2.117 2 K HA 0.681 5.001 4.320 0.001 0.000 0.240 2 K C -0.585 176.159 176.600 0.240 0.000 1.031 2 K CA -0.509 55.866 56.287 0.147 0.000 0.909 2 K CB 0.973 33.619 32.500 0.243 0.000 1.097 2 K HN 0.572 nan 8.250 nan 0.000 0.492 3 T N 1.372 116.059 114.554 0.223 0.000 2.797 3 T HA 0.443 4.794 4.350 0.001 0.000 0.279 3 T C -0.130 174.676 174.700 0.177 0.000 0.991 3 T CA -0.582 61.649 62.100 0.217 0.000 0.979 3 T CB 0.559 69.579 68.868 0.255 0.000 0.943 3 T HN 0.295 nan 8.240 nan 0.000 0.444 4 I N 3.065 123.683 120.570 0.080 0.000 2.404 4 I HA 0.499 4.670 4.170 0.001 0.000 0.293 4 I C -1.052 175.042 176.117 -0.037 0.000 0.992 4 I CA -0.853 60.420 61.300 -0.044 0.000 1.149 4 I CB 1.454 39.298 38.000 -0.260 0.000 1.315 4 I HN 0.547 nan 8.210 nan 0.000 0.446 5 F N 5.886 125.761 119.950 -0.125 0.000 2.499 5 F HA 0.444 4.972 4.527 0.001 0.000 0.333 5 F C -0.257 175.465 175.800 -0.129 0.000 1.138 5 F CA -0.294 57.629 58.000 -0.128 0.000 0.945 5 F CB 1.604 40.562 39.000 -0.070 0.000 1.181 5 F HN 0.270 nan 8.300 nan 0.000 0.435 6 S N 4.055 119.461 115.700 -0.491 0.000 2.498 6 S HA 0.703 5.173 4.470 0.001 0.000 0.317 6 S C -0.163 174.282 174.600 -0.258 0.000 1.090 6 S CA -0.433 57.652 58.200 -0.191 0.000 1.089 6 S CB 0.734 63.897 63.200 -0.062 0.000 0.997 6 S HN 0.991 nan 8.310 nan 0.000 0.470 7 G N 4.794 113.591 108.800 -0.005 0.000 2.319 7 G HA2 0.536 4.496 3.960 0.001 0.000 0.308 7 G HA3 0.536 4.496 3.960 0.001 0.000 0.308 7 G C -0.444 174.441 174.900 -0.025 0.000 1.117 7 G CA -0.485 44.620 45.100 0.009 0.000 0.903 7 G HN 0.669 nan 8.290 nan 0.000 0.436 8 I N 2.083 122.583 120.570 -0.117 0.000 2.339 8 I HA 0.258 4.428 4.170 0.001 0.000 0.290 8 I C 0.053 176.123 176.117 -0.079 0.000 0.994 8 I CA -1.037 60.201 61.300 -0.103 0.000 1.191 8 I CB 1.402 39.241 38.000 -0.269 0.000 1.343 8 I HN 0.303 nan 8.210 nan 0.000 0.458 9 Q N 7.253 127.035 119.800 -0.031 0.000 2.313 9 Q HA 0.244 4.584 4.340 0.001 0.000 0.266 9 Q C -2.154 173.827 176.000 -0.031 0.000 0.989 9 Q CA -1.371 54.416 55.803 -0.028 0.000 0.890 9 Q CB 1.058 29.783 28.738 -0.021 0.000 1.200 9 Q HN 0.363 nan 8.270 nan 0.000 0.396 10 P HA 0.117 nan 4.420 nan 0.000 0.281 10 P C -0.449 176.841 177.300 -0.018 0.000 1.286 10 P CA 0.002 63.080 63.100 -0.036 0.000 0.772 10 P CB 0.894 32.565 31.700 -0.048 0.000 0.862 11 S N 1.680 117.375 115.700 -0.008 0.000 2.702 11 S HA 0.255 4.726 4.470 0.001 0.000 0.257 11 S C 1.404 176.005 174.600 0.002 0.000 0.981 11 S CA 0.299 58.496 58.200 -0.004 0.000 1.414 11 S CB -0.011 63.180 63.200 -0.014 0.000 1.239 11 S HN 0.659 nan 8.310 nan 0.000 0.676 12 G N 1.750 110.557 108.800 0.012 0.000 2.249 12 G HA2 -0.276 3.684 3.960 0.001 0.000 0.273 12 G HA3 -0.276 3.684 3.960 0.001 0.000 0.273 12 G C 0.222 175.112 174.900 -0.017 0.000 0.995 12 G CA 1.020 46.131 45.100 0.018 0.000 0.671 12 G HN 1.043 nan 8.290 nan 0.000 0.539 13 V N 2.057 121.956 119.914 -0.026 0.000 2.357 13 V HA 0.672 4.792 4.120 0.001 0.000 0.281 13 V C 0.010 176.062 176.094 -0.070 0.000 1.015 13 V CA -0.914 61.356 62.300 -0.050 0.000 0.827 13 V CB 0.922 32.722 31.823 -0.039 0.000 1.018 13 V HN 0.654 nan 8.190 nan 0.000 0.432 14 I N 4.370 124.894 120.570 -0.075 0.000 2.389 14 I HA 0.648 4.818 4.170 0.001 0.000 0.288 14 I C 0.484 176.559 176.117 -0.070 0.000 0.999 14 I CA -0.389 60.867 61.300 -0.073 0.000 1.129 14 I CB 1.868 39.828 38.000 -0.066 0.000 1.288 14 I HN 0.605 nan 8.210 nan 0.000 0.444 15 T N 1.820 116.333 114.554 -0.069 0.000 2.802 15 T HA 0.139 4.490 4.350 0.001 0.000 0.305 15 T C 0.849 175.549 174.700 -0.000 0.000 1.053 15 T CA -0.335 61.750 62.100 -0.024 0.000 1.058 15 T CB 1.523 70.370 68.868 -0.035 0.000 0.988 15 T HN 0.691 nan 8.240 nan 0.000 0.539 16 I N 1.441 122.018 120.570 0.012 0.000 3.083 16 I HA 0.162 4.333 4.170 0.001 0.000 0.273 16 I C 2.065 178.227 176.117 0.075 0.000 1.297 16 I CA 1.165 62.479 61.300 0.024 0.000 1.452 16 I CB -0.685 37.305 38.000 -0.016 0.000 1.078 16 I HN 0.919 nan 8.210 nan 0.000 0.484 17 G N -0.338 108.486 108.800 0.040 0.000 2.492 17 G HA2 -0.154 3.806 3.960 0.001 0.000 0.214 17 G HA3 -0.154 3.806 3.960 0.001 0.000 0.214 17 G C 1.412 176.313 174.900 0.003 0.000 1.147 17 G CA 0.477 45.591 45.100 0.024 0.000 0.809 17 G HN 0.412 nan 8.290 nan 0.000 0.533 18 N N -0.818 117.882 118.700 0.000 0.000 2.171 18 N HA -0.070 4.671 4.740 0.001 0.000 0.184 18 N C 1.771 177.255 175.510 -0.043 0.000 1.021 18 N CA 0.835 53.869 53.050 -0.026 0.000 0.854 18 N CB -0.247 38.225 38.487 -0.025 0.000 0.994 18 N HN 0.421 nan 8.380 nan 0.000 0.426 19 Y N 1.642 121.863 120.300 -0.133 0.000 2.070 19 Y HA -0.170 4.380 4.550 0.001 0.000 0.279 19 Y C 1.991 177.803 175.900 -0.147 0.000 1.134 19 Y CA 1.529 59.533 58.100 -0.160 0.000 1.113 19 Y CB -0.317 38.059 38.460 -0.140 0.000 0.981 19 Y HN -0.014 nan 8.280 nan 0.000 0.487 20 I N 0.131 120.667 120.570 -0.056 0.000 2.208 20 I HA -0.305 3.865 4.170 0.001 0.000 0.245 20 I C 2.435 178.442 176.117 -0.184 0.000 1.097 20 I CA 1.737 62.960 61.300 -0.129 0.000 1.363 20 I CB -0.813 37.195 38.000 0.014 0.000 1.051 20 I HN 0.467 nan 8.210 nan 0.000 0.413 21 G N -0.902 107.813 108.800 -0.141 0.000 2.777 21 G HA2 0.304 4.265 3.960 0.001 0.000 0.211 21 G HA3 0.304 4.265 3.960 0.001 0.000 0.211 21 G C 1.048 175.817 174.900 -0.218 0.000 1.149 21 G CA 0.804 45.818 45.100 -0.143 0.000 0.785 21 G HN 0.511 nan 8.290 nan 0.000 0.536 22 A N -0.543 122.086 122.820 -0.318 0.000 1.713 22 A HA 0.427 4.748 4.320 0.001 0.000 0.164 22 A C 1.695 178.793 177.584 -0.809 0.000 1.618 22 A CA 0.315 52.044 52.037 -0.513 0.000 1.267 22 A CB -0.455 18.378 19.000 -0.279 0.000 1.054 22 A HN 0.053 nan 8.150 nan 0.000 0.713 23 L N 1.105 122.012 121.223 -0.526 0.000 2.034 23 L HA -0.210 4.131 4.340 0.001 0.000 0.217 23 L C 2.543 179.106 176.870 -0.512 0.000 1.077 23 L CA 2.480 57.051 54.840 -0.448 0.000 0.769 23 L CB -0.563 41.289 42.059 -0.344 0.000 0.890 23 L HN 0.579 nan 8.230 nan 0.000 0.435 24 R N -0.876 119.207 120.500 -0.696 0.000 2.159 24 R HA -0.235 4.105 4.340 0.001 0.000 0.237 24 R C 2.294 178.365 176.300 -0.382 0.000 1.131 24 R CA 1.596 57.293 56.100 -0.670 0.000 0.982 24 R CB -0.113 29.632 30.300 -0.925 0.000 0.868 24 R HN 0.516 nan 8.270 nan 0.000 0.453 25 Q N -0.775 118.763 119.800 -0.436 0.000 2.096 25 Q HA -0.109 4.231 4.340 0.001 0.000 0.197 25 Q C 1.466 177.404 176.000 -0.102 0.000 0.964 25 Q CA 1.221 56.847 55.803 -0.296 0.000 0.838 25 Q CB 0.032 28.533 28.738 -0.395 0.000 0.906 25 Q HN 0.277 nan 8.270 nan 0.000 0.444 26 F N -0.181 119.747 119.950 -0.037 0.000 2.269 26 F HA -0.152 4.376 4.527 0.001 0.000 0.301 26 F C 2.095 177.924 175.800 0.049 0.000 1.082 26 F CA 0.460 58.490 58.000 0.050 0.000 1.360 26 F CB -0.861 38.207 39.000 0.114 0.000 1.041 26 F HN -0.045 nan 8.300 nan 0.000 0.512 27 V N -0.293 119.708 119.914 0.145 0.000 2.720 27 V HA -0.235 3.885 4.120 0.001 0.000 0.256 27 V C 2.264 178.471 176.094 0.189 0.000 1.082 27 V CA 1.960 64.333 62.300 0.121 0.000 1.101 27 V CB -0.495 31.362 31.823 0.056 0.000 0.693 27 V HN 0.402 nan 8.190 nan 0.000 0.479 28 E N 0.221 120.528 120.200 0.178 0.000 2.057 28 E HA -0.021 4.330 4.350 0.001 0.000 0.191 28 E C 2.194 178.969 176.600 0.292 0.000 0.959 28 E CA 0.297 56.833 56.400 0.226 0.000 0.828 28 E CB -0.039 29.739 29.700 0.129 0.000 0.800 28 E HN 0.470 nan 8.360 nan 0.000 0.460 29 L N 1.823 123.195 121.223 0.249 0.000 2.270 29 L HA -0.249 4.091 4.340 0.001 0.000 0.217 29 L C 2.701 179.722 176.870 0.251 0.000 1.107 29 L CA 1.580 56.593 54.840 0.287 0.000 0.772 29 L CB -0.807 41.404 42.059 0.253 0.000 0.902 29 L HN 0.393 nan 8.230 nan 0.000 0.439 30 Q N -0.597 119.294 119.800 0.151 0.000 2.508 30 Q HA -0.211 4.130 4.340 0.001 0.000 0.214 30 Q C 1.152 177.042 176.000 -0.184 0.000 0.979 30 Q CA 1.592 57.376 55.803 -0.031 0.000 0.911 30 Q CB -0.311 28.383 28.738 -0.074 0.000 0.969 30 Q HN 0.579 nan 8.270 nan 0.000 0.504 31 H N -0.618 118.527 119.070 0.125 0.000 2.622 31 H HA 0.172 4.729 4.556 0.001 0.000 0.269 31 H C 1.034 176.406 175.328 0.074 0.000 0.977 31 H CA 0.367 56.466 56.048 0.084 0.000 1.179 31 H CB 0.754 30.559 29.762 0.072 0.000 1.458 31 H HN 0.246 nan 8.280 nan 0.000 0.531 32 E N -0.314 120.011 120.200 0.208 0.000 2.330 32 E HA 0.093 4.444 4.350 0.001 0.000 0.200 32 E C -0.355 176.221 176.600 -0.039 0.000 0.922 32 E CA 0.418 56.873 56.400 0.091 0.000 0.935 32 E CB 0.500 30.277 29.700 0.129 0.000 0.917 32 E HN 0.335 nan 8.360 nan 0.000 0.491 33 Y N 0.299 120.609 120.300 0.017 0.000 2.675 33 Y HA 0.354 4.904 4.550 0.001 0.000 0.328 33 Y C 0.606 176.465 175.900 -0.067 0.000 1.092 33 Y CA -1.116 56.978 58.100 -0.010 0.000 1.190 33 Y CB 0.773 39.229 38.460 -0.007 0.000 1.350 33 Y HN -0.249 nan 8.280 nan 0.000 0.525 34 N N 0.949 119.712 118.700 0.105 0.000 2.546 34 N HA 0.328 5.068 4.740 0.001 0.000 0.238 34 N C -1.715 173.681 175.510 -0.190 0.000 0.984 34 N CA -0.201 52.809 53.050 -0.067 0.000 0.935 34 N CB 0.365 38.842 38.487 -0.018 0.000 1.122 34 N HN 0.501 nan 8.380 nan 0.000 0.510 35 C N 3.226 122.294 119.300 -0.387 0.000 2.401 35 C HA 0.406 4.866 4.460 0.001 0.000 0.365 35 C C -0.414 173.975 174.990 -1.003 0.000 1.250 35 C CA -0.531 58.081 59.018 -0.677 0.000 2.131 35 C CB -0.901 26.331 27.740 -0.846 0.000 2.445 35 C HN 0.564 nan 8.230 nan 0.000 0.550 36 Y N 1.395 121.186 120.300 -0.849 0.000 2.326 36 Y HA 0.526 5.077 4.550 0.001 0.000 0.331 36 Y C -0.354 174.828 175.900 -1.197 0.000 0.962 36 Y CA -0.595 57.025 58.100 -0.800 0.000 1.167 36 Y CB 0.699 38.818 38.460 -0.569 0.000 1.148 36 Y HN 0.547 nan 8.280 nan 0.000 0.463 37 F N 2.836 122.517 119.950 -0.448 0.000 2.325 37 F HA 0.386 4.913 4.527 0.001 0.000 0.369 37 F C -0.078 175.282 175.800 -0.733 0.000 1.095 37 F CA -1.266 56.375 58.000 -0.598 0.000 1.082 37 F CB 0.881 39.592 39.000 -0.482 0.000 1.289 37 F HN 0.391 nan 8.300 nan 0.000 0.462 38 C N 6.328 125.176 119.300 -0.753 0.000 2.303 38 C HA 0.621 5.081 4.460 0.001 0.000 0.326 38 C C 0.376 175.029 174.990 -0.561 0.000 1.285 38 C CA -0.879 57.568 59.018 -0.952 0.000 1.675 38 C CB -0.747 26.487 27.740 -0.843 0.000 2.289 38 C HN 0.701 nan 8.230 nan 0.000 0.512 39 I N 7.625 127.877 120.570 -0.529 0.000 2.311 39 I HA 0.070 4.241 4.170 0.001 0.000 0.297 39 I C 0.958 176.938 176.117 -0.228 0.000 1.131 39 I CA -0.019 61.085 61.300 -0.326 0.000 1.289 39 I CB 0.675 38.508 38.000 -0.278 0.000 1.446 39 I HN 0.681 nan 8.210 nan 0.000 0.524 40 V N 2.487 122.324 119.914 -0.128 0.000 2.085 40 V HA -0.023 4.098 4.120 0.001 0.000 0.282 40 V C 1.143 177.229 176.094 -0.013 0.000 1.787 40 V CA -0.158 62.130 62.300 -0.021 0.000 1.715 40 V CB -1.255 30.683 31.823 0.192 0.000 1.501 40 V HN 0.774 nan 8.190 nan 0.000 0.506 41 D N 1.101 121.459 120.400 -0.070 0.000 2.190 41 D HA -0.289 4.351 4.640 0.001 0.000 0.200 41 D C 1.739 178.005 176.300 -0.058 0.000 0.992 41 D CA 1.593 55.558 54.000 -0.059 0.000 0.854 41 D CB -0.284 40.473 40.800 -0.072 0.000 0.936 41 D HN 0.599 nan 8.370 nan 0.000 0.462 42 Q N -1.115 118.630 119.800 -0.091 0.000 2.364 42 Q HA -0.103 4.237 4.340 0.001 0.000 0.207 42 Q C 1.531 177.450 176.000 -0.135 0.000 0.970 42 Q CA 0.899 56.629 55.803 -0.122 0.000 0.888 42 Q CB -0.120 28.521 28.738 -0.162 0.000 0.951 42 Q HN 0.607 nan 8.270 nan 0.000 0.469 43 H N -1.133 117.912 119.070 -0.040 0.000 2.431 43 H HA 0.109 4.665 4.556 0.001 0.000 0.295 43 H C 2.013 177.285 175.328 -0.094 0.000 1.038 43 H CA 0.659 56.676 56.048 -0.052 0.000 1.360 43 H CB 0.280 30.021 29.762 -0.034 0.000 1.433 43 H HN 0.264 nan 8.280 nan 0.000 0.536 44 A N 0.846 123.694 122.820 0.047 0.000 1.948 44 A HA -0.187 4.134 4.320 0.001 0.000 0.220 44 A C 2.005 179.573 177.584 -0.027 0.000 1.177 44 A CA 1.354 53.387 52.037 -0.006 0.000 0.636 44 A CB -0.759 18.231 19.000 -0.017 0.000 0.815 44 A HN 0.428 nan 8.150 nan 0.000 0.449 45 I N 1.015 121.561 120.570 -0.040 0.000 3.528 45 I HA -0.120 4.051 4.170 0.001 0.000 0.298 45 I C 1.843 177.925 176.117 -0.059 0.000 1.281 45 I CA 1.144 62.404 61.300 -0.066 0.000 1.269 45 I CB -0.024 37.928 38.000 -0.079 0.000 1.013 45 I HN 0.525 nan 8.210 nan 0.000 0.512 46 T N -2.490 112.041 114.554 -0.039 0.000 3.081 46 T HA 0.132 4.483 4.350 0.001 0.000 0.255 46 T C 0.552 175.247 174.700 -0.010 0.000 1.113 46 T CA 0.112 62.199 62.100 -0.021 0.000 1.082 46 T CB -0.393 68.452 68.868 -0.038 0.000 0.939 46 T HN 0.108 nan 8.240 nan 0.000 0.506 47 V N -3.795 116.113 119.914 -0.011 0.000 3.001 47 V HA 0.695 4.815 4.120 0.001 0.000 0.314 47 V C -0.384 175.744 176.094 0.056 0.000 1.099 47 V CA -2.523 59.803 62.300 0.043 0.000 0.989 47 V CB 1.126 32.977 31.823 0.046 0.000 1.040 47 V HN 0.340 nan 8.190 nan 0.000 0.434 48 W N 1.495 122.796 121.300 0.001 0.000 2.364 48 W HA 0.350 5.010 4.660 0.001 0.000 0.343 48 W C 0.387 176.908 176.519 0.003 0.000 1.237 48 W CA 1.215 58.562 57.345 0.005 0.000 1.319 48 W CB 0.339 29.803 29.460 0.006 0.000 1.179 48 W HN 0.667 nan 8.180 nan 0.000 0.578 49 Q N 2.696 122.560 119.800 0.107 0.000 2.386 49 Q HA 0.055 4.396 4.340 0.001 0.000 0.274 49 Q C -1.521 174.568 176.000 0.149 0.000 1.011 49 Q CA -0.791 55.082 55.803 0.116 0.000 0.867 49 Q CB 1.999 30.727 28.738 -0.016 0.000 1.409 49 Q HN 0.491 nan 8.270 nan 0.000 0.395 50 D N 2.991 123.516 120.400 0.208 0.000 2.359 50 D HA 0.217 4.857 4.640 0.001 0.000 0.230 50 D C -1.731 174.639 176.300 0.118 0.000 1.118 50 D CA -1.727 52.405 54.000 0.221 0.000 0.844 50 D CB 1.639 42.579 40.800 0.234 0.000 1.059 50 D HN 0.041 nan 8.370 nan 0.000 0.493 51 P HA -0.227 nan 4.420 nan 0.000 0.219 51 P C 1.214 178.549 177.300 0.059 0.000 1.153 51 P CA 1.199 64.322 63.100 0.038 0.000 0.865 51 P CB -0.028 31.691 31.700 0.032 0.000 0.788 52 H N -0.719 118.372 119.070 0.036 0.000 2.363 52 H HA -0.055 4.502 4.556 0.001 0.000 0.301 52 H C 1.769 177.117 175.328 0.034 0.000 1.074 52 H CA 1.193 57.261 56.048 0.032 0.000 1.354 52 H CB 0.031 29.816 29.762 0.038 0.000 1.397 52 H HN 0.009 nan 8.280 nan 0.000 0.516 53 E N 0.970 121.208 120.200 0.062 0.000 2.015 53 E HA -0.122 4.229 4.350 0.001 0.000 0.191 53 E C 2.519 179.092 176.600 -0.045 0.000 0.991 53 E CA 0.629 57.041 56.400 0.020 0.000 0.802 53 E CB -0.576 29.192 29.700 0.114 0.000 0.759 53 E HN 0.354 nan 8.360 nan 0.000 0.447 54 L N 1.563 122.778 121.223 -0.013 0.000 1.990 54 L HA -0.232 4.109 4.340 0.001 0.000 0.213 54 L C 2.488 179.320 176.870 -0.064 0.000 1.072 54 L CA 2.071 56.894 54.840 -0.029 0.000 0.755 54 L CB -0.644 41.401 42.059 -0.024 0.000 0.889 54 L HN -0.026 nan 8.230 nan 0.000 0.432 55 R N -0.769 119.680 120.500 -0.086 0.000 2.103 55 R HA -0.237 4.103 4.340 0.001 0.000 0.242 55 R C 2.433 178.655 176.300 -0.130 0.000 1.142 55 R CA 1.992 58.031 56.100 -0.102 0.000 0.960 55 R CB -0.469 29.767 30.300 -0.107 0.000 0.858 55 R HN 0.549 nan 8.270 nan 0.000 0.439 56 Q N -0.136 119.541 119.800 -0.206 0.000 2.079 56 Q HA -0.051 4.290 4.340 0.001 0.000 0.200 56 Q C 1.545 177.500 176.000 -0.075 0.000 0.974 56 Q CA 1.769 57.461 55.803 -0.185 0.000 0.840 56 Q CB -0.049 28.514 28.738 -0.292 0.000 0.898 56 Q HN 0.378 nan 8.270 nan 0.000 0.430 57 N N -0.172 118.495 118.700 -0.054 0.000 2.188 57 N HA -0.109 4.631 4.740 0.001 0.000 0.184 57 N C 1.714 177.211 175.510 -0.021 0.000 1.018 57 N CA 1.170 54.210 53.050 -0.017 0.000 0.858 57 N CB -0.161 38.318 38.487 -0.012 0.000 0.989 57 N HN 0.325 nan 8.380 nan 0.000 0.426 58 I N 1.152 121.695 120.570 -0.045 0.000 2.151 58 I HA -0.277 3.893 4.170 0.001 0.000 0.243 58 I C 2.473 178.560 176.117 -0.049 0.000 1.080 58 I CA 1.234 62.499 61.300 -0.058 0.000 1.339 58 I CB -0.196 37.764 38.000 -0.068 0.000 1.039 58 I HN 0.079 nan 8.210 nan 0.000 0.409 59 R N 0.200 120.676 120.500 -0.041 0.000 2.092 59 R HA -0.101 4.240 4.340 0.001 0.000 0.231 59 R C 2.509 178.806 176.300 -0.004 0.000 1.119 59 R CA 1.072 57.153 56.100 -0.032 0.000 0.970 59 R CB -0.223 30.055 30.300 -0.036 0.000 0.864 59 R HN 0.337 nan 8.270 nan 0.000 0.440 60 R N 0.284 120.803 120.500 0.031 0.000 2.083 60 R HA -0.158 4.182 4.340 0.001 0.000 0.237 60 R C 2.252 178.641 176.300 0.149 0.000 1.137 60 R CA 1.247 57.427 56.100 0.132 0.000 0.951 60 R CB -0.415 29.968 30.300 0.137 0.000 0.851 60 R HN 0.092 nan 8.270 nan 0.000 0.434 61 L N 0.522 121.789 121.223 0.073 0.000 2.017 61 L HA -0.134 4.207 4.340 0.001 0.000 0.208 61 L C 2.290 179.212 176.870 0.087 0.000 1.073 61 L CA 1.995 56.888 54.840 0.087 0.000 0.745 61 L CB -0.716 41.347 42.059 0.006 0.000 0.894 61 L HN 0.151 nan 8.230 nan 0.000 0.432 62 A N -0.846 121.960 122.820 -0.024 0.000 1.877 62 A HA -0.140 4.181 4.320 0.001 0.000 0.216 62 A C 2.440 179.972 177.584 -0.087 0.000 1.186 62 A CA 1.894 53.879 52.037 -0.087 0.000 0.620 62 A CB -1.159 17.775 19.000 -0.110 0.000 0.822 62 A HN 0.512 nan 8.150 nan 0.000 0.443 63 A N -0.501 122.292 122.820 -0.045 0.000 1.902 63 A HA -0.053 4.268 4.320 0.001 0.000 0.217 63 A C 2.213 179.821 177.584 0.041 0.000 1.181 63 A CA 1.499 53.499 52.037 -0.062 0.000 0.623 63 A CB -0.592 18.361 19.000 -0.078 0.000 0.818 63 A HN 0.478 nan 8.150 nan 0.000 0.443 64 L N -2.126 119.205 121.223 0.180 0.000 1.994 64 L HA -0.227 4.114 4.340 0.001 0.000 0.208 64 L C 2.599 179.454 176.870 -0.024 0.000 1.071 64 L CA 1.716 56.630 54.840 0.124 0.000 0.745 64 L CB -0.559 41.536 42.059 0.060 0.000 0.892 64 L HN 0.483 nan 8.230 nan 0.000 0.431 65 Y N -0.219 119.991 120.300 -0.149 0.000 2.165 65 Y HA -0.286 4.264 4.550 0.001 0.000 0.286 65 Y C 2.378 178.122 175.900 -0.260 0.000 1.155 65 Y CA 1.495 59.462 58.100 -0.223 0.000 1.164 65 Y CB -0.426 37.853 38.460 -0.302 0.000 0.978 65 Y HN 0.093 nan 8.280 nan 0.000 0.513 66 L N -1.280 119.797 121.223 -0.243 0.000 2.056 66 L HA -0.210 4.130 4.340 0.001 0.000 0.207 66 L C 2.669 179.362 176.870 -0.296 0.000 1.078 66 L CA 1.067 55.607 54.840 -0.500 0.000 0.749 66 L CB -0.853 40.439 42.059 -1.278 0.000 0.901 66 L HN 0.193 nan 8.230 nan 0.000 0.433 67 A N -0.401 122.312 122.820 -0.179 0.000 1.908 67 A HA -0.169 4.152 4.320 0.001 0.000 0.218 67 A C 2.286 179.914 177.584 0.073 0.000 1.181 67 A CA 1.838 53.941 52.037 0.111 0.000 0.627 67 A CB -0.889 18.234 19.000 0.204 0.000 0.818 67 A HN 0.206 nan 8.150 nan 0.000 0.445 68 V N -1.253 118.653 119.914 -0.013 0.000 2.759 68 V HA 0.101 4.222 4.120 0.001 0.000 0.256 68 V C 1.893 178.007 176.094 0.035 0.000 1.080 68 V CA 1.761 64.064 62.300 0.005 0.000 1.101 68 V CB -0.409 31.362 31.823 -0.087 0.000 0.698 68 V HN 1.107 nan 8.190 nan 0.000 0.477 69 G N -0.869 107.939 108.800 0.014 0.000 2.273 69 G HA2 -0.134 3.826 3.960 0.001 0.000 0.162 69 G HA3 -0.134 3.826 3.960 0.001 0.000 0.162 69 G C -0.007 174.911 174.900 0.031 0.000 1.006 69 G CA -0.418 44.713 45.100 0.051 0.000 0.704 69 G HN 0.230 nan 8.290 nan 0.000 0.487 70 I N 2.771 123.321 120.570 -0.034 0.000 2.680 70 I HA 0.125 4.295 4.170 0.001 0.000 0.286 70 I C 0.238 176.349 176.117 -0.009 0.000 1.144 70 I CA -0.400 60.887 61.300 -0.022 0.000 1.370 70 I CB 0.254 38.205 38.000 -0.083 0.000 1.420 70 I HN 0.118 nan 8.210 nan 0.000 0.540 71 D N 10.815 131.233 120.400 0.029 0.000 2.346 71 D HA 0.064 4.705 4.640 0.001 0.000 0.260 71 D C -1.237 175.074 176.300 0.017 0.000 1.252 71 D CA -1.526 52.498 54.000 0.040 0.000 0.895 71 D CB 1.533 42.362 40.800 0.049 0.000 1.097 71 D HN 0.313 nan 8.370 nan 0.000 0.489 72 P HA -0.182 nan 4.420 nan 0.000 0.219 72 P C 1.292 178.601 177.300 0.015 0.000 1.146 72 P CA 1.276 64.379 63.100 0.005 0.000 0.808 72 P CB 0.051 31.752 31.700 0.001 0.000 0.779 73 T N -2.999 111.573 114.554 0.031 0.000 2.851 73 T HA -0.125 4.225 4.350 0.001 0.000 0.262 73 T C 2.177 176.871 174.700 -0.009 0.000 1.043 73 T CA 1.055 63.169 62.100 0.024 0.000 1.140 73 T CB -0.778 68.119 68.868 0.049 0.000 0.872 73 T HN -0.008 nan 8.240 nan 0.000 0.446 74 Q N 1.707 121.493 119.800 -0.024 0.000 2.083 74 Q HA 0.401 4.741 4.340 0.001 0.000 0.198 74 Q C 0.871 176.796 176.000 -0.125 0.000 0.969 74 Q CA 1.149 56.907 55.803 -0.076 0.000 0.838 74 Q CB -0.228 28.419 28.738 -0.151 0.000 0.900 74 Q HN 0.791 nan 8.270 nan 0.000 0.436 75 A N -0.902 121.855 122.820 -0.104 0.000 2.356 75 A HA 0.638 4.958 4.320 0.001 0.000 0.323 75 A C -0.787 176.713 177.584 -0.140 0.000 1.119 75 A CA -0.587 51.352 52.037 -0.164 0.000 0.790 75 A CB 1.603 20.593 19.000 -0.016 0.000 1.273 75 A HN 0.112 nan 8.150 nan 0.000 0.452 76 T N 2.003 116.391 114.554 -0.276 0.000 2.738 76 T HA 0.447 4.797 4.350 0.001 0.000 0.298 76 T C -0.717 174.034 174.700 0.085 0.000 0.962 76 T CA 0.142 62.179 62.100 -0.106 0.000 0.972 76 T CB 0.032 68.789 68.868 -0.185 0.000 0.928 76 T HN 0.471 nan 8.240 nan 0.000 0.474 77 L N 6.872 128.180 121.223 0.141 0.000 2.305 77 L HA 0.814 5.154 4.340 0.001 0.000 0.284 77 L C -1.095 175.885 176.870 0.184 0.000 1.013 77 L CA -0.580 54.321 54.840 0.101 0.000 0.819 77 L CB 0.203 42.264 42.059 0.003 0.000 1.227 77 L HN 0.621 nan 8.230 nan 0.000 0.417 78 F N 3.382 123.288 119.950 -0.074 0.000 2.741 78 F HA 0.682 5.210 4.527 0.001 0.000 0.313 78 F C -1.431 174.325 175.800 -0.072 0.000 1.153 78 F CA -1.497 56.474 58.000 -0.048 0.000 0.931 78 F CB 0.772 39.777 39.000 0.008 0.000 1.335 78 F HN 0.185 nan 8.300 nan 0.000 0.460 79 I N 2.516 123.055 120.570 -0.053 0.000 2.331 79 I HA 0.236 4.406 4.170 0.001 0.000 0.292 79 I C 1.277 177.343 176.117 -0.085 0.000 0.998 79 I CA -0.439 60.769 61.300 -0.153 0.000 1.267 79 I CB 1.629 39.594 38.000 -0.058 0.000 1.386 79 I HN 0.890 nan 8.210 nan 0.000 0.476 80 Q N 3.879 123.529 119.800 -0.250 0.000 1.998 80 Q HA -0.282 4.058 4.340 0.001 0.000 0.209 80 Q C 2.138 178.058 176.000 -0.133 0.000 1.002 80 Q CA 3.196 58.847 55.803 -0.253 0.000 0.858 80 Q CB 0.005 28.566 28.738 -0.294 0.000 0.932 80 Q HN 0.906 nan 8.270 nan 0.000 0.416 81 S N 0.057 115.701 115.700 -0.093 0.000 2.423 81 S HA -0.204 4.266 4.470 0.001 0.000 0.238 81 S C 1.229 175.837 174.600 0.013 0.000 1.028 81 S CA 1.615 59.791 58.200 -0.041 0.000 1.000 81 S CB -0.450 62.724 63.200 -0.044 0.000 0.797 81 S HN 0.476 nan 8.310 nan 0.000 0.487 82 E N 0.546 120.774 120.200 0.047 0.000 2.512 82 E HA 0.143 4.494 4.350 0.001 0.000 0.195 82 E C -0.671 175.995 176.600 0.111 0.000 1.083 82 E CA 0.094 56.539 56.400 0.075 0.000 0.873 82 E CB 0.158 29.912 29.700 0.090 0.000 0.897 82 E HN 0.345 nan 8.360 nan 0.000 0.514 83 V N 1.925 121.924 119.914 0.142 0.000 2.380 83 V HA 0.101 4.221 4.120 0.001 0.000 0.268 83 V C -1.999 174.222 176.094 0.212 0.000 1.008 83 V CA -1.179 61.238 62.300 0.195 0.000 0.823 83 V CB 1.556 33.584 31.823 0.341 0.000 1.053 83 V HN -0.030 nan 8.190 nan 0.000 0.446 84 P HA -0.196 nan 4.420 nan 0.000 0.220 84 P C 1.660 179.013 177.300 0.088 0.000 1.144 84 P CA 1.563 64.712 63.100 0.082 0.000 0.800 84 P CB 0.346 32.069 31.700 0.037 0.000 0.772 85 A N -0.449 122.423 122.820 0.086 0.000 1.892 85 A HA -0.292 4.029 4.320 0.001 0.000 0.218 85 A C 1.891 179.462 177.584 -0.021 0.000 1.188 85 A CA 2.039 54.067 52.037 -0.015 0.000 0.631 85 A CB -1.796 17.132 19.000 -0.120 0.000 0.822 85 A HN 0.228 nan 8.150 nan 0.000 0.447 86 H N -0.188 118.877 119.070 -0.009 0.000 2.289 86 H HA -0.063 4.493 4.556 0.001 0.000 0.296 86 H C 2.426 177.738 175.328 -0.027 0.000 1.091 86 H CA 2.021 58.062 56.048 -0.013 0.000 1.274 86 H CB -0.448 29.337 29.762 0.040 0.000 1.364 86 H HN 0.524 nan 8.280 nan 0.000 0.490 87 A N 0.580 123.476 122.820 0.127 0.000 2.015 87 A HA -0.202 4.119 4.320 0.001 0.000 0.219 87 A C 2.161 179.792 177.584 0.078 0.000 1.163 87 A CA 1.562 53.643 52.037 0.073 0.000 0.646 87 A CB -0.338 18.689 19.000 0.046 0.000 0.806 87 A HN 0.501 nan 8.150 nan 0.000 0.448 88 Q N -0.685 119.146 119.800 0.051 0.000 2.020 88 Q HA -0.034 4.306 4.340 0.001 0.000 0.198 88 Q C 2.511 178.534 176.000 0.039 0.000 0.974 88 Q CA 1.238 57.072 55.803 0.052 0.000 0.829 88 Q CB -0.361 28.383 28.738 0.010 0.000 0.894 88 Q HN 0.652 nan 8.270 nan 0.000 0.433 89 A N 1.356 124.149 122.820 -0.046 0.000 1.908 89 A HA -0.168 4.152 4.320 0.001 0.000 0.218 89 A C 2.338 179.851 177.584 -0.119 0.000 1.181 89 A CA 1.697 53.658 52.037 -0.126 0.000 0.627 89 A CB -0.920 17.949 19.000 -0.219 0.000 0.818 89 A HN 0.406 nan 8.150 nan 0.000 0.445 90 A N -1.313 121.470 122.820 -0.062 0.000 1.948 90 A HA -0.237 4.083 4.320 0.001 0.000 0.220 90 A C 2.115 179.678 177.584 -0.034 0.000 1.177 90 A CA 1.547 53.553 52.037 -0.052 0.000 0.636 90 A CB -0.894 18.109 19.000 0.005 0.000 0.815 90 A HN 0.904 nan 8.150 nan 0.000 0.449 91 W N -0.248 121.003 121.300 -0.083 0.000 2.418 91 W HA -0.080 4.580 4.660 0.001 0.000 0.292 91 W C 1.964 178.442 176.519 -0.068 0.000 1.213 91 W CA 1.487 58.792 57.345 -0.066 0.000 1.283 91 W CB -0.215 29.215 29.460 -0.050 0.000 1.119 91 W HN 0.352 nan 8.180 nan 0.000 0.542 92 M N 0.591 120.062 119.600 -0.215 0.000 2.077 92 M HA -0.234 4.246 4.480 0.001 0.000 0.261 92 M C 2.312 178.426 176.300 -0.311 0.000 1.070 92 M CA 1.679 56.829 55.300 -0.250 0.000 1.125 92 M CB -0.803 31.719 32.600 -0.129 0.000 1.339 92 M HN -0.133 nan 8.290 nan 0.000 0.409 93 L N -0.489 120.557 121.223 -0.294 0.000 2.131 93 L HA -0.248 4.093 4.340 0.001 0.000 0.210 93 L C 2.440 179.126 176.870 -0.306 0.000 1.092 93 L CA 1.260 55.931 54.840 -0.282 0.000 0.759 93 L CB -0.649 41.234 42.059 -0.293 0.000 0.903 93 L HN 0.428 nan 8.230 nan 0.000 0.435 94 Q N -1.005 118.563 119.800 -0.387 0.000 2.291 94 Q HA -0.199 4.142 4.340 0.001 0.000 0.206 94 Q C 2.177 177.898 176.000 -0.465 0.000 0.976 94 Q CA 1.221 56.770 55.803 -0.423 0.000 0.875 94 Q CB -0.051 28.378 28.738 -0.514 0.000 0.927 94 Q HN 0.592 nan 8.270 nan 0.000 0.450 95 C N -0.359 118.638 119.300 -0.506 0.000 2.618 95 C HA 0.084 4.544 4.460 0.001 0.000 0.264 95 C C 2.056 176.913 174.990 -0.222 0.000 1.334 95 C CA -0.130 58.662 59.018 -0.376 0.000 1.731 95 C CB -0.767 26.750 27.740 -0.371 0.000 1.852 95 C HN 0.588 nan 8.230 nan 0.000 0.566 96 I N -2.989 117.447 120.570 -0.223 0.000 4.082 96 I HA 0.332 4.503 4.170 0.001 0.000 0.337 96 I C 0.324 176.187 176.117 -0.423 0.000 1.352 96 I CA 0.215 61.383 61.300 -0.220 0.000 1.097 96 I CB 0.057 38.037 38.000 -0.033 0.000 1.048 96 I HN -0.033 nan 8.210 nan 0.000 0.393 97 V N 2.043 121.734 119.914 -0.371 0.000 2.509 97 V HA 0.389 4.509 4.120 0.001 0.000 0.284 97 V C -0.728 175.151 176.094 -0.360 0.000 1.047 97 V CA -0.305 61.771 62.300 -0.373 0.000 0.952 97 V CB 0.952 32.631 31.823 -0.239 0.000 0.988 97 V HN 0.206 nan 8.190 nan 0.000 0.469 98 Y N 5.621 125.882 120.300 -0.065 0.000 2.301 98 Y HA 0.408 4.959 4.550 0.001 0.000 0.325 98 Y C 1.268 177.126 175.900 -0.070 0.000 1.203 98 Y CA -0.588 57.478 58.100 -0.058 0.000 1.255 98 Y CB 0.696 39.133 38.460 -0.039 0.000 1.232 98 Y HN 0.561 nan 8.280 nan 0.000 0.501 99 I N 1.502 122.131 120.570 0.098 0.000 2.118 99 I HA -0.328 3.843 4.170 0.001 0.000 0.241 99 I C 2.427 178.547 176.117 0.004 0.000 1.070 99 I CA 1.845 63.153 61.300 0.012 0.000 1.327 99 I CB -0.834 37.174 38.000 0.014 0.000 1.034 99 I HN 0.976 nan 8.210 nan 0.000 0.405 100 G N 0.658 109.482 108.800 0.040 0.000 2.597 100 G HA2 -0.314 3.646 3.960 0.001 0.000 0.222 100 G HA3 -0.314 3.646 3.960 0.001 0.000 0.222 100 G C 1.471 176.382 174.900 0.018 0.000 1.135 100 G CA 1.286 46.401 45.100 0.026 0.000 0.759 100 G HN 0.513 nan 8.290 nan 0.000 0.595 101 E N -0.069 120.154 120.200 0.039 0.000 2.153 101 E HA -0.025 4.326 4.350 0.001 0.000 0.194 101 E C 2.551 179.125 176.600 -0.044 0.000 0.988 101 E CA 0.550 56.958 56.400 0.014 0.000 0.811 101 E CB -0.156 29.560 29.700 0.027 0.000 0.746 101 E HN 0.462 nan 8.360 nan 0.000 0.466 102 L N 0.661 121.826 121.223 -0.097 0.000 2.179 102 L HA -0.102 4.239 4.340 0.001 0.000 0.208 102 L C 2.224 178.932 176.870 -0.270 0.000 1.096 102 L CA 0.887 55.609 54.840 -0.197 0.000 0.779 102 L CB -0.229 41.680 42.059 -0.251 0.000 0.922 102 L HN 0.089 nan 8.230 nan 0.000 0.443 103 E N 0.755 120.840 120.200 -0.192 0.000 2.072 103 E HA -0.193 4.158 4.350 0.001 0.000 0.190 103 E C 1.952 178.601 176.600 0.082 0.000 0.982 103 E CA 0.932 57.276 56.400 -0.094 0.000 0.803 103 E CB -0.003 29.711 29.700 0.023 0.000 0.755 103 E HN 0.517 nan 8.360 nan 0.000 0.453 104 R N 0.485 121.012 120.500 0.045 0.000 2.339 104 R HA 0.051 4.391 4.340 0.001 0.000 0.199 104 R C 0.666 177.009 176.300 0.071 0.000 1.018 104 R CA 0.135 56.275 56.100 0.067 0.000 1.036 104 R CB -0.385 29.939 30.300 0.041 0.000 0.899 104 R HN -0.025 nan 8.270 nan 0.000 0.473 105 M N 2.788 122.432 119.600 0.072 0.000 2.522 105 M HA 0.024 4.505 4.480 0.001 0.000 0.333 105 M C -0.538 175.843 176.300 0.135 0.000 1.632 105 M CA 0.435 55.788 55.300 0.088 0.000 1.293 105 M CB 0.654 33.301 32.600 0.079 0.000 1.857 105 M HN 0.086 nan 8.290 nan 0.000 0.456 106 T N 5.692 120.288 114.554 0.070 0.000 3.586 106 T HA 0.006 4.357 4.350 0.001 0.000 0.225 106 T C 0.786 175.525 174.700 0.064 0.000 0.965 106 T CA 0.452 62.587 62.100 0.057 0.000 1.382 106 T CB -0.513 68.362 68.868 0.012 0.000 1.123 106 T HN 0.871 nan 8.240 nan 0.000 0.743 107 Q N -0.466 119.418 119.800 0.139 0.000 1.478 107 Q HA 0.094 4.435 4.340 0.001 0.000 0.141 107 Q C 0.822 176.962 176.000 0.232 0.000 0.650 107 Q CA -0.278 55.624 55.803 0.166 0.000 0.664 107 Q CB -0.426 28.443 28.738 0.217 0.000 1.095 107 Q HN 0.519 nan 8.270 nan 0.000 0.333 108 F N 2.468 122.481 119.950 0.104 0.000 2.773 108 F HA 0.072 4.600 4.527 0.001 0.000 0.299 108 F C 1.735 177.576 175.800 0.069 0.000 1.204 108 F CA 1.751 59.811 58.000 0.100 0.000 1.454 108 F CB -0.239 38.816 39.000 0.091 0.000 1.117 108 F HN 0.109 nan 8.300 nan 0.000 0.590 109 K N 0.590 120.997 120.400 0.012 0.000 2.283 109 K HA -0.060 4.261 4.320 0.001 0.000 0.202 109 K C 1.677 178.193 176.600 -0.139 0.000 1.048 109 K CA 1.359 57.605 56.287 -0.067 0.000 0.948 109 K CB -1.798 nan 32.500 nan 0.000 0.742 109 K HN 0.537 nan 8.250 nan 0.000 0.458 110 E N 0.511 120.642 120.200 -0.116 0.000 2.526 110 E HA 0.011 4.362 4.350 0.001 0.000 0.206 110 E C 1.981 178.460 176.600 -0.201 0.000 1.139 110 E CA 1.340 57.679 56.400 -0.102 0.000 0.913 110 E CB -1.616 28.075 29.700 -0.016 0.000 0.868 110 E HN 0.834 nan 8.360 nan 0.000 0.564 111 K N -0.777 119.400 120.400 -0.372 0.000 2.555 111 K HA 0.460 4.781 4.320 0.001 0.000 0.193 111 K C 1.662 178.151 176.600 -0.185 0.000 1.032 111 K CA 1.357 57.405 56.287 -0.399 0.000 1.004 111 K CB -1.392 nan 32.500 nan 0.000 0.804 111 K HN 1.771 nan 8.250 nan 0.000 0.496 112 S N -1.761 113.863 115.700 -0.128 0.000 3.749 112 S HA 0.223 4.694 4.470 0.001 0.000 0.348 112 S C 1.314 175.880 174.600 -0.056 0.000 1.045 112 S CA 1.139 59.297 58.200 -0.070 0.000 1.051 112 S CB -2.567 nan 63.200 nan 0.000 0.898 112 S HN 2.300 nan 8.310 nan 0.000 0.472 113 A N -0.698 122.085 122.820 -0.061 0.000 2.774 113 A HA 0.413 4.733 4.320 0.001 0.000 0.290 113 A C 1.387 178.953 177.584 -0.031 0.000 1.484 113 A CA 1.593 53.606 52.037 -0.040 0.000 0.863 113 A CB -1.917 17.068 19.000 -0.025 0.000 0.989 113 A HN 3.044 nan 8.150 nan 0.000 0.554 114 G N -4.428 104.347 108.800 -0.041 0.000 2.337 114 G HA2 0.391 4.351 3.960 0.001 0.000 0.134 114 G HA3 0.391 4.351 3.960 0.001 0.000 0.134 114 G C 0.535 175.425 174.900 -0.017 0.000 1.052 114 G CA 1.264 46.351 45.100 -0.023 0.000 0.737 114 G HN 1.977 nan 8.290 nan 0.000 0.485 115 K N -1.105 119.278 120.400 -0.028 0.000 2.211 115 K HA 0.704 5.025 4.320 0.001 0.000 0.201 115 K C 2.199 178.799 176.600 -0.000 0.000 1.052 115 K CA 2.370 58.648 56.287 -0.015 0.000 0.973 115 K CB -1.089 31.398 32.500 -0.021 0.000 0.766 115 K HN 2.259 nan 8.250 nan 0.000 0.466 116 E N -1.685 118.513 120.200 -0.003 0.000 5.006 116 E HA -0.232 4.118 4.350 0.001 0.000 0.214 116 E C 1.502 178.125 176.600 0.038 0.000 0.970 116 E CA 2.167 58.581 56.400 0.023 0.000 1.705 116 E CB -2.431 27.287 29.700 0.030 0.000 1.789 116 E HN 1.964 nan 8.360 nan 0.000 0.384 117 A N 0.328 123.167 122.820 0.033 0.000 3.004 117 A HA 0.627 4.947 4.320 0.001 0.000 0.252 117 A C 0.926 178.545 177.584 0.058 0.000 1.802 117 A CA 1.279 53.345 52.037 0.048 0.000 1.424 117 A CB -1.461 17.567 19.000 0.045 0.000 1.005 117 A HN 2.090 nan 8.150 nan 0.000 0.631 118 V N -0.880 119.075 119.914 0.069 0.000 2.864 118 V HA 0.869 4.990 4.120 0.001 0.000 0.314 118 V C 0.555 176.715 176.094 0.109 0.000 1.073 118 V CA -0.462 61.891 62.300 0.088 0.000 0.956 118 V CB 1.353 33.227 31.823 0.086 0.000 1.023 118 V HN 0.793 nan 8.190 nan 0.000 0.435 119 S N 1.424 117.189 115.700 0.108 0.000 2.549 119 S HA 0.552 5.022 4.470 0.001 0.000 0.283 119 S C 1.373 176.052 174.600 0.131 0.000 1.320 119 S CA 0.233 58.490 58.200 0.095 0.000 1.058 119 S CB 0.619 63.859 63.200 0.067 0.000 0.882 119 S HN 2.308 nan 8.310 nan 0.000 0.498 120 A N 2.792 125.678 122.820 0.109 0.000 2.019 120 A HA 0.169 4.490 4.320 0.001 0.000 0.219 120 A C 2.236 179.892 177.584 0.121 0.000 1.164 120 A CA 1.889 53.997 52.037 0.117 0.000 0.644 120 A CB -0.935 18.119 19.000 0.089 0.000 0.805 120 A HN 1.254 nan 8.150 nan 0.000 0.449 121 G N -0.932 107.934 108.800 0.111 0.000 2.559 121 G HA2 0.002 3.962 3.960 0.001 0.000 0.216 121 G HA3 0.002 3.962 3.960 0.001 0.000 0.216 121 G C 1.270 176.295 174.900 0.208 0.000 1.126 121 G CA 0.910 46.087 45.100 0.127 0.000 0.778 121 G HN 0.400 nan 8.290 nan 0.000 0.543 122 L N -0.164 121.192 121.223 0.221 0.000 2.179 122 L HA 0.266 4.607 4.340 0.001 0.000 0.208 122 L C 2.419 179.542 176.870 0.422 0.000 1.096 122 L CA 0.968 55.994 54.840 0.311 0.000 0.779 122 L CB -0.263 41.964 42.059 0.279 0.000 0.922 122 L HN 0.225 nan 8.230 nan 0.000 0.443 123 L N -0.981 120.388 121.223 0.243 0.000 2.095 123 L HA -0.061 4.280 4.340 0.001 0.000 0.204 123 L C 2.151 178.956 176.870 -0.109 0.000 1.080 123 L CA 2.101 56.879 54.840 -0.103 0.000 0.759 123 L CB -0.732 41.205 42.059 -0.204 0.000 0.914 123 L HN 0.444 nan 8.230 nan 0.000 0.439 124 T N -3.394 111.164 114.554 0.007 0.000 3.144 124 T HA -0.032 4.318 4.350 0.001 0.000 0.249 124 T C 1.566 176.268 174.700 0.004 0.000 1.089 124 T CA 0.391 62.472 62.100 -0.033 0.000 0.989 124 T CB -0.878 67.990 68.868 0.001 0.000 0.992 124 T HN 0.577 nan 8.240 nan 0.000 0.540 125 Y N 0.929 121.227 120.300 -0.004 0.000 2.509 125 Y HA 0.288 4.839 4.550 0.001 0.000 0.293 125 Y C -1.274 174.635 175.900 0.015 0.000 1.133 125 Y CA -0.639 57.499 58.100 0.064 0.000 1.283 125 Y CB -1.550 37.023 38.460 0.189 0.000 1.001 125 Y HN 0.208 nan 8.280 nan 0.000 0.555 126 P HA -0.093 nan 4.420 nan 0.000 0.213 126 P C -1.117 175.999 177.300 -0.305 0.000 1.170 126 P CA 2.299 64.996 63.100 -0.672 0.000 0.898 126 P CB -1.041 30.311 31.700 -0.580 0.000 0.787 127 P HA -0.160 nan 4.420 nan 0.000 0.218 127 P C 1.462 178.683 177.300 -0.133 0.000 1.146 127 P CA 0.999 63.987 63.100 -0.186 0.000 0.813 127 P CB -0.381 31.209 31.700 -0.184 0.000 0.778 128 L N -2.185 119.007 121.223 -0.051 0.000 2.341 128 L HA 0.106 4.446 4.340 0.001 0.000 0.214 128 L C 2.033 178.962 176.870 0.099 0.000 1.115 128 L CA 1.489 56.327 54.840 -0.004 0.000 0.820 128 L CB -0.886 41.136 42.059 -0.062 0.000 0.944 128 L HN -0.090 nan 8.230 nan 0.000 0.452 129 M N -1.097 118.586 119.600 0.139 0.000 2.193 129 M HA -0.042 4.439 4.480 0.001 0.000 0.265 129 M C 2.170 178.434 176.300 -0.061 0.000 1.071 129 M CA 1.491 56.861 55.300 0.116 0.000 1.140 129 M CB -0.055 32.507 32.600 -0.063 0.000 1.369 129 M HN 0.355 nan 8.290 nan 0.000 0.423 130 A N 0.593 123.327 122.820 -0.145 0.000 1.883 130 A HA -0.151 4.170 4.320 0.001 0.000 0.217 130 A C 2.286 179.689 177.584 -0.302 0.000 1.186 130 A CA 2.162 54.062 52.037 -0.228 0.000 0.624 130 A CB -1.281 17.569 19.000 -0.250 0.000 0.822 130 A HN 0.638 nan 8.150 nan 0.000 0.444 131 A N 0.102 122.767 122.820 -0.259 0.000 1.908 131 A HA -0.207 4.114 4.320 0.001 0.000 0.218 131 A C 1.724 179.125 177.584 -0.306 0.000 1.181 131 A CA 1.870 53.726 52.037 -0.303 0.000 0.627 131 A CB -0.628 18.252 19.000 -0.201 0.000 0.818 131 A HN 0.535 nan 8.150 nan 0.000 0.445 132 D N -0.005 120.311 120.400 -0.139 0.000 2.178 132 D HA -0.110 4.530 4.640 0.001 0.000 0.201 132 D C 1.873 177.753 176.300 -0.700 0.000 0.980 132 D CA 1.236 55.162 54.000 -0.124 0.000 0.842 132 D CB -0.267 40.622 40.800 0.149 0.000 0.948 132 D HN 0.571 nan 8.370 nan 0.000 0.472 133 I N 0.607 120.836 120.570 -0.568 0.000 2.188 133 I HA -0.162 4.009 4.170 0.001 0.000 0.237 133 I C 2.470 178.340 176.117 -0.411 0.000 1.073 133 I CA 0.493 61.446 61.300 -0.578 0.000 1.359 133 I CB -0.248 37.569 38.000 -0.304 0.000 1.083 133 I HN -0.107 nan 8.210 nan 0.000 0.412 134 L N 0.645 121.602 121.223 -0.443 0.000 2.127 134 L HA -0.218 4.123 4.340 0.001 0.000 0.211 134 L C 2.431 179.059 176.870 -0.402 0.000 1.089 134 L CA 1.200 55.724 54.840 -0.527 0.000 0.757 134 L CB -0.720 40.684 42.059 -1.093 0.000 0.899 134 L HN 0.321 nan 8.230 nan 0.000 0.434 135 L N -1.231 119.706 121.223 -0.477 0.000 2.450 135 L HA -0.188 4.152 4.340 0.001 0.000 0.224 135 L C 1.103 177.493 176.870 -0.799 0.000 1.149 135 L CA 1.074 55.545 54.840 -0.614 0.000 0.816 135 L CB -0.301 41.225 42.059 -0.888 0.000 0.932 135 L HN 0.313 nan 8.230 nan 0.000 0.449 136 Y N -1.815 118.302 120.300 -0.305 0.000 2.682 136 Y HA 0.208 4.759 4.550 0.001 0.000 0.251 136 Y C 0.488 176.320 175.900 -0.112 0.000 1.172 136 Y CA -0.909 57.028 58.100 -0.272 0.000 1.186 136 Y CB -0.323 37.840 38.460 -0.496 0.000 1.216 136 Y HN 0.070 nan 8.280 nan 0.000 0.540 137 N N 1.154 119.870 118.700 0.028 0.000 2.699 137 N HA -0.182 4.558 4.740 0.001 0.000 0.256 137 N C -0.248 175.320 175.510 0.097 0.000 0.993 137 N CA 0.943 54.037 53.050 0.073 0.000 0.759 137 N CB -0.628 37.905 38.487 0.076 0.000 0.906 137 N HN 0.411 nan 8.380 nan 0.000 0.541 138 T N -3.490 111.112 114.554 0.081 0.000 2.884 138 T HA 0.152 4.502 4.350 0.001 0.000 0.298 138 T C 0.761 175.516 174.700 0.092 0.000 0.998 138 T CA -0.501 61.669 62.100 0.116 0.000 1.124 138 T CB 1.382 70.319 68.868 0.114 0.000 0.931 138 T HN 0.059 nan 8.240 nan 0.000 0.531 139 D N 2.258 122.728 120.400 0.117 0.000 2.202 139 D HA 0.155 4.795 4.640 0.001 0.000 0.214 139 D C 0.630 176.987 176.300 0.095 0.000 0.967 139 D CA 0.833 54.896 54.000 0.106 0.000 0.871 139 D CB 0.386 41.266 40.800 0.133 0.000 1.020 139 D HN 0.562 nan 8.370 nan 0.000 0.474 140 I N 1.436 122.066 120.570 0.101 0.000 2.441 140 I HA 0.201 4.372 4.170 0.001 0.000 0.295 140 I C -0.680 175.475 176.117 0.064 0.000 0.994 140 I CA -0.693 60.649 61.300 0.070 0.000 1.144 140 I CB 2.704 40.728 38.000 0.039 0.000 1.314 140 I HN -0.335 nan 8.210 nan 0.000 0.445 141 V N 7.180 127.135 119.914 0.068 0.000 2.349 141 V HA 0.293 4.414 4.120 0.001 0.000 0.284 141 V C -2.272 173.877 176.094 0.092 0.000 1.014 141 V CA -1.564 60.790 62.300 0.091 0.000 0.826 141 V CB 1.461 33.340 31.823 0.093 0.000 1.009 141 V HN 0.576 nan 8.190 nan 0.000 0.431 142 P HA 0.236 nan 4.420 nan 0.000 0.277 142 P C -0.591 176.802 177.300 0.156 0.000 1.354 142 P CA 0.186 63.384 63.100 0.163 0.000 0.891 142 P CB 1.139 33.035 31.700 0.327 0.000 1.058 143 V N 1.074 121.054 119.914 0.110 0.000 2.962 143 V HA 0.873 4.994 4.120 0.001 0.000 0.313 143 V C 0.474 176.608 176.094 0.066 0.000 1.099 143 V CA -0.965 61.391 62.300 0.095 0.000 0.971 143 V CB 1.558 33.435 31.823 0.090 0.000 1.028 143 V HN 0.482 nan 8.190 nan 0.000 0.430 144 G N 1.268 110.102 108.800 0.055 0.000 2.716 144 G HA2 0.319 4.279 3.960 0.001 0.000 0.251 144 G HA3 0.319 4.279 3.960 0.001 0.000 0.251 144 G C 0.324 175.238 174.900 0.022 0.000 1.224 144 G CA 0.341 45.461 45.100 0.034 0.000 0.891 144 G HN 0.993 nan 8.290 nan 0.000 0.561 145 E N 0.095 120.303 120.200 0.013 0.000 2.153 145 E HA -0.108 4.243 4.350 0.001 0.000 0.194 145 E C 2.129 178.725 176.600 -0.007 0.000 0.988 145 E CA 1.555 57.958 56.400 0.005 0.000 0.811 145 E CB 0.030 29.733 29.700 0.004 0.000 0.746 145 E HN 0.669 nan 8.360 nan 0.000 0.466 146 D N 0.682 121.076 120.400 -0.008 0.000 2.097 146 D HA -0.185 4.455 4.640 0.001 0.000 0.197 146 D C 1.580 177.842 176.300 -0.063 0.000 0.984 146 D CA 0.860 54.843 54.000 -0.028 0.000 0.826 146 D CB -0.404 40.389 40.800 -0.011 0.000 0.973 146 D HN 0.057 nan 8.370 nan 0.000 0.460 147 Q N 0.419 120.207 119.800 -0.020 0.000 2.364 147 Q HA -0.076 4.265 4.340 0.001 0.000 0.207 147 Q C 1.928 177.917 176.000 -0.019 0.000 0.970 147 Q CA 0.649 56.450 55.803 -0.004 0.000 0.888 147 Q CB -0.251 28.535 28.738 0.081 0.000 0.951 147 Q HN 0.331 nan 8.270 nan 0.000 0.469 148 K N 1.650 122.037 120.400 -0.020 0.000 2.089 148 K HA -0.242 4.079 4.320 0.001 0.000 0.210 148 K C 1.814 178.399 176.600 -0.025 0.000 1.048 148 K CA 1.822 58.104 56.287 -0.009 0.000 0.926 148 K CB -0.277 32.218 32.500 -0.008 0.000 0.714 148 K HN 0.217 nan 8.250 nan 0.000 0.448 149 Q N -1.148 118.600 119.800 -0.086 0.000 2.291 149 Q HA -0.183 4.157 4.340 0.001 0.000 0.205 149 Q C 1.227 177.202 176.000 -0.042 0.000 0.970 149 Q CA 1.188 56.937 55.803 -0.090 0.000 0.876 149 Q CB -0.003 28.649 28.738 -0.144 0.000 0.935 149 Q HN 0.546 nan 8.270 nan 0.000 0.455 150 H N -0.121 118.934 119.070 -0.025 0.000 2.415 150 H HA -0.012 4.544 4.556 0.001 0.000 0.297 150 H C 2.036 177.331 175.328 -0.056 0.000 1.048 150 H CA 0.756 56.769 56.048 -0.059 0.000 1.365 150 H CB 0.204 29.931 29.762 -0.058 0.000 1.421 150 H HN 0.234 nan 8.280 nan 0.000 0.533 151 I N 1.192 121.819 120.570 0.094 0.000 2.179 151 I HA -0.188 3.983 4.170 0.001 0.000 0.242 151 I C 2.122 178.248 176.117 0.016 0.000 1.088 151 I CA 1.045 62.368 61.300 0.039 0.000 1.357 151 I CB -0.792 37.230 38.000 0.038 0.000 1.051 151 I HN 0.168 nan 8.210 nan 0.000 0.409 152 E N 0.655 120.866 120.200 0.018 0.000 2.118 152 E HA -0.233 4.118 4.350 0.001 0.000 0.195 152 E C 2.199 178.800 176.600 0.002 0.000 0.992 152 E CA 1.019 57.425 56.400 0.010 0.000 0.804 152 E CB -0.642 29.062 29.700 0.008 0.000 0.741 152 E HN 0.372 nan 8.360 nan 0.000 0.458 153 L N 1.246 122.472 121.223 0.004 0.000 2.056 153 L HA -0.127 4.213 4.340 0.001 0.000 0.207 153 L C 2.493 179.333 176.870 -0.050 0.000 1.078 153 L CA 2.424 57.253 54.840 -0.018 0.000 0.749 153 L CB -1.112 40.936 42.059 -0.018 0.000 0.901 153 L HN 0.247 nan 8.230 nan 0.000 0.433 154 T N -2.636 111.881 114.554 -0.062 0.000 2.833 154 T HA -0.230 4.120 4.350 0.001 0.000 0.269 154 T C 2.045 176.692 174.700 -0.089 0.000 1.054 154 T CA 1.467 63.502 62.100 -0.109 0.000 1.135 154 T CB -0.415 68.378 68.868 -0.125 0.000 0.869 154 T HN 0.413 nan 8.240 nan 0.000 0.466 155 R N 0.970 121.444 120.500 -0.044 0.000 2.073 155 R HA -0.039 4.301 4.340 0.001 0.000 0.234 155 R C 2.399 178.698 176.300 -0.001 0.000 1.134 155 R CA 1.784 57.875 56.100 -0.016 0.000 0.952 155 R CB -0.443 29.858 30.300 0.002 0.000 0.850 155 R HN 0.389 nan 8.270 nan 0.000 0.433 156 D N 0.542 120.940 120.400 -0.004 0.000 2.190 156 D HA -0.155 4.486 4.640 0.001 0.000 0.200 156 D C 1.830 178.135 176.300 0.009 0.000 0.992 156 D CA 1.103 55.108 54.000 0.008 0.000 0.854 156 D CB -0.042 40.760 40.800 0.004 0.000 0.936 156 D HN 0.196 nan 8.370 nan 0.000 0.462 157 L N 0.073 121.281 121.223 -0.025 0.000 2.068 157 L HA -0.004 4.337 4.340 0.001 0.000 0.204 157 L C 2.523 179.434 176.870 0.070 0.000 1.076 157 L CA 0.864 55.691 54.840 -0.023 0.000 0.753 157 L CB -0.470 41.520 42.059 -0.116 0.000 0.910 157 L HN -0.038 nan 8.230 nan 0.000 0.439 158 A N -0.079 122.757 122.820 0.026 0.000 1.917 158 A HA -0.286 4.035 4.320 0.001 0.000 0.219 158 A C 2.241 180.004 177.584 0.298 0.000 1.182 158 A CA 2.119 54.265 52.037 0.181 0.000 0.633 158 A CB -0.539 18.500 19.000 0.065 0.000 0.819 158 A HN 0.455 nan 8.150 nan 0.000 0.448 159 E N -1.089 119.209 120.200 0.163 0.000 2.072 159 E HA -0.150 4.200 4.350 0.001 0.000 0.190 159 E C 2.344 179.023 176.600 0.131 0.000 0.982 159 E CA 0.684 57.164 56.400 0.134 0.000 0.803 159 E CB -0.098 29.649 29.700 0.078 0.000 0.755 159 E HN 0.577 nan 8.360 nan 0.000 0.453 160 R N -0.285 120.290 120.500 0.126 0.000 2.091 160 R HA -0.176 4.164 4.340 0.001 0.000 0.238 160 R C 2.186 178.583 176.300 0.163 0.000 1.136 160 R CA 1.378 57.539 56.100 0.102 0.000 0.959 160 R CB -0.271 30.070 30.300 0.067 0.000 0.856 160 R HN 0.157 nan 8.270 nan 0.000 0.437 161 F N 1.798 121.825 119.950 0.129 0.000 2.060 161 F HA -0.166 4.362 4.527 0.001 0.000 0.295 161 F C 1.955 177.870 175.800 0.191 0.000 1.120 161 F CA 1.651 59.795 58.000 0.240 0.000 1.205 161 F CB -0.507 38.688 39.000 0.325 0.000 0.986 161 F HN 0.038 nan 8.300 nan 0.000 0.470 162 N N 0.759 119.614 118.700 0.259 0.000 2.132 162 N HA -0.221 4.520 4.740 0.001 0.000 0.191 162 N C 1.742 177.234 175.510 -0.029 0.000 1.015 162 N CA 1.665 54.762 53.050 0.078 0.000 0.864 162 N CB -0.358 38.197 38.487 0.114 0.000 1.006 162 N HN 0.396 nan 8.380 nan 0.000 0.430 163 K N 0.135 120.520 120.400 -0.025 0.000 2.103 163 K HA 0.035 4.355 4.320 0.001 0.000 0.204 163 K C 2.119 178.610 176.600 -0.181 0.000 1.052 163 K CA 0.461 56.702 56.287 -0.078 0.000 0.945 163 K CB 0.048 32.521 32.500 -0.044 0.000 0.722 163 K HN 0.116 nan 8.250 nan 0.000 0.443 164 R N -0.134 120.191 120.500 -0.292 0.000 2.073 164 R HA -0.098 4.242 4.340 0.001 0.000 0.229 164 R C 1.508 177.342 176.300 -0.775 0.000 1.120 164 R CA 1.576 57.324 56.100 -0.586 0.000 0.967 164 R CB 0.113 29.895 30.300 -0.863 0.000 0.862 164 R HN 0.254 nan 8.270 nan 0.000 0.436 165 Y N -1.829 118.237 120.300 -0.390 0.000 2.558 165 Y HA 0.381 4.931 4.550 0.001 0.000 0.273 165 Y C 0.852 176.581 175.900 -0.286 0.000 1.100 165 Y CA 0.324 58.186 58.100 -0.397 0.000 1.276 165 Y CB 1.022 39.080 38.460 -0.670 0.000 1.196 165 Y HN 0.198 nan 8.280 nan 0.000 0.527 166 G N 0.476 109.199 108.800 -0.128 0.000 2.316 166 G HA2 0.017 3.978 3.960 0.001 0.000 0.468 166 G HA3 0.017 3.978 3.960 0.001 0.000 0.468 166 G C -1.661 173.193 174.900 -0.077 0.000 1.523 166 G CA -1.344 43.702 45.100 -0.090 0.000 0.972 166 G HN -0.089 nan 8.290 nan 0.000 0.667 167 E N -0.122 120.048 120.200 -0.050 0.000 2.729 167 E HA 0.283 4.634 4.350 0.001 0.000 0.246 167 E C 0.987 177.547 176.600 -0.068 0.000 0.984 167 E CA 0.594 56.975 56.400 -0.032 0.000 0.951 167 E CB 0.524 30.213 29.700 -0.018 0.000 0.914 167 E HN 0.553 nan 8.360 nan 0.000 0.509 168 L N 4.090 125.252 121.223 -0.101 0.000 2.463 168 L HA 0.271 4.611 4.340 0.001 0.000 0.208 168 L C -0.445 176.289 176.870 -0.228 0.000 1.082 168 L CA -0.027 54.669 54.840 -0.239 0.000 0.997 168 L CB 0.330 42.134 42.059 -0.424 0.000 1.953 168 L HN 0.371 nan 8.230 nan 0.000 0.499 169 F N 1.093 121.085 119.950 0.070 0.000 2.379 169 F HA 0.352 4.879 4.527 0.001 0.000 0.332 169 F C 0.623 176.432 175.800 0.014 0.000 1.096 169 F CA -0.570 57.437 58.000 0.012 0.000 1.105 169 F CB 1.203 40.197 39.000 -0.009 0.000 1.189 169 F HN -0.227 nan 8.300 nan 0.000 0.515 170 T N 4.354 119.041 114.554 0.222 0.000 2.729 170 T HA 0.322 4.672 4.350 0.001 0.000 0.296 170 T C 0.130 174.890 174.700 0.100 0.000 0.928 170 T CA -0.325 61.850 62.100 0.125 0.000 1.045 170 T CB -0.106 68.819 68.868 0.094 0.000 0.902 170 T HN 0.146 nan 8.240 nan 0.000 0.500 171 I N 8.261 128.883 120.570 0.086 0.000 2.662 171 I HA 0.131 4.301 4.170 0.001 0.000 0.285 171 I C -1.369 174.774 176.117 0.043 0.000 1.161 171 I CA -1.606 59.728 61.300 0.058 0.000 1.415 171 I CB -0.037 37.996 38.000 0.054 0.000 1.385 171 I HN 0.435 nan 8.210 nan 0.000 0.552 172 P HA 0.355 nan 4.420 nan 0.000 0.283 172 P C -1.031 176.289 177.300 0.033 0.000 1.278 172 P CA -0.739 62.378 63.100 0.029 0.000 0.834 172 P CB 1.350 33.055 31.700 0.008 0.000 1.150 173 E N -0.245 119.982 120.200 0.045 0.000 2.227 173 E HA 0.602 4.953 4.350 0.001 0.000 0.268 173 E C -1.093 175.535 176.600 0.048 0.000 0.907 173 E CA -1.091 55.336 56.400 0.046 0.000 0.786 173 E CB 1.450 31.183 29.700 0.055 0.000 1.191 173 E HN 0.468 nan 8.360 nan 0.000 0.411 174 A N 4.517 127.363 122.820 0.044 0.000 2.280 174 A HA 0.388 4.709 4.320 0.001 0.000 0.320 174 A C -0.384 177.229 177.584 0.047 0.000 1.366 174 A CA -0.431 51.635 52.037 0.047 0.000 0.938 174 A CB 0.298 19.323 19.000 0.041 0.000 1.157 174 A HN 0.593 nan 8.150 nan 0.000 0.536 175 R N 3.417 123.948 120.500 0.053 0.000 2.233 175 R HA 0.419 4.759 4.340 0.001 0.000 0.334 175 R C -0.772 175.557 176.300 0.049 0.000 1.037 175 R CA -0.378 55.751 56.100 0.048 0.000 0.920 175 R CB 0.265 30.593 30.300 0.046 0.000 1.137 175 R HN 0.755 nan 8.270 nan 0.000 0.492 176 I N 6.149 126.741 120.570 0.038 0.000 2.692 176 I HA 0.095 4.266 4.170 0.001 0.000 0.284 176 I C -1.147 174.981 176.117 0.018 0.000 1.159 176 I CA -1.398 59.920 61.300 0.030 0.000 1.423 176 I CB 0.385 38.399 38.000 0.023 0.000 1.380 176 I HN 0.425 nan 8.210 nan 0.000 0.580 177 P HA 0.092 nan 4.420 nan 0.000 0.271 177 P C -1.185 176.106 177.300 -0.016 0.000 1.244 177 P CA -0.520 62.569 63.100 -0.018 0.000 0.793 177 P CB 0.366 32.048 31.700 -0.029 0.000 0.984 178 K N 0.516 120.898 120.400 -0.029 0.000 2.315 178 K HA 0.194 4.515 4.320 0.001 0.000 0.291 178 K C 0.427 177.021 176.600 -0.010 0.000 1.074 178 K CA -0.457 55.819 56.287 -0.019 0.000 0.936 178 K CB 0.199 32.683 32.500 -0.027 0.000 1.049 178 K HN 0.101 nan 8.250 nan 0.000 0.471 179 V N 2.670 122.584 119.914 -0.000 0.000 3.513 179 V HA -0.033 4.088 4.120 0.001 0.000 0.311 179 V C 1.418 177.522 176.094 0.016 0.000 1.218 179 V CA 1.142 63.447 62.300 0.008 0.000 1.266 179 V CB -0.445 31.384 31.823 0.011 0.000 1.074 179 V HN 1.047 nan 8.190 nan 0.000 0.421 180 G N -0.355 108.452 108.800 0.012 0.000 2.848 180 G HA2 0.306 4.266 3.960 0.001 0.000 0.213 180 G HA3 0.306 4.266 3.960 0.001 0.000 0.213 180 G C 1.043 175.962 174.900 0.032 0.000 1.101 180 G CA 0.736 45.846 45.100 0.017 0.000 0.778 180 G HN 0.569 nan 8.290 nan 0.000 0.536 181 A N 0.356 123.188 122.820 0.019 0.000 2.535 181 A HA 0.448 4.769 4.320 0.001 0.000 0.273 181 A C 0.862 178.456 177.584 0.017 0.000 1.267 181 A CA -0.455 51.594 52.037 0.020 0.000 0.940 181 A CB 0.060 19.057 19.000 -0.005 0.000 1.101 181 A HN 0.056 nan 8.150 nan 0.000 0.521 182 R N 1.403 121.917 120.500 0.024 0.000 2.343 182 R HA 0.140 4.481 4.340 0.001 0.000 0.326 182 R C -0.622 175.694 176.300 0.028 0.000 1.055 182 R CA 0.046 56.157 56.100 0.019 0.000 0.961 182 R CB 0.086 30.399 30.300 0.022 0.000 0.978 182 R HN 0.229 nan 8.270 nan 0.000 0.443 183 I N 5.476 126.059 120.570 0.021 0.000 2.371 183 I HA 0.148 4.319 4.170 0.001 0.000 0.290 183 I C 0.974 177.103 176.117 0.020 0.000 1.028 183 I CA -0.174 61.140 61.300 0.024 0.000 1.345 183 I CB 0.783 38.797 38.000 0.024 0.000 1.407 183 I HN 0.308 nan 8.210 nan 0.000 0.501 184 M N 3.216 122.826 119.600 0.017 0.000 2.369 184 M HA 0.230 4.711 4.480 0.001 0.000 0.291 184 M C 0.674 176.985 176.300 0.018 0.000 1.178 184 M CA -0.545 54.763 55.300 0.014 0.000 0.996 184 M CB 0.737 33.340 32.600 0.004 0.000 1.472 184 M HN 0.542 nan 8.290 nan 0.000 0.496 185 S N 0.259 115.972 115.700 0.021 0.000 2.549 185 S HA 0.177 4.648 4.470 0.001 0.000 0.283 185 S C 1.228 175.834 174.600 0.010 0.000 1.320 185 S CA -0.478 57.740 58.200 0.031 0.000 1.058 185 S CB 0.223 63.444 63.200 0.035 0.000 0.882 185 S HN 0.592 nan 8.310 nan 0.000 0.498 186 L N 4.575 125.800 121.223 0.005 0.000 2.201 186 L HA -0.041 4.300 4.340 0.001 0.000 0.212 186 L C 2.161 179.017 176.870 -0.024 0.000 1.105 186 L CA 1.070 55.898 54.840 -0.020 0.000 0.775 186 L CB -0.643 41.394 42.059 -0.036 0.000 0.913 186 L HN 0.801 nan 8.230 nan 0.000 0.440 187 V N -4.923 114.982 119.914 -0.015 0.000 2.949 187 V HA 0.148 4.269 4.120 0.001 0.000 0.245 187 V C 0.585 176.673 176.094 -0.009 0.000 1.086 187 V CA 0.312 62.603 62.300 -0.016 0.000 1.097 187 V CB 0.201 32.014 31.823 -0.017 0.000 0.762 187 V HN 0.204 nan 8.190 nan 0.000 0.470 188 D N 2.275 122.675 120.400 -0.001 0.000 2.454 188 D HA 0.351 4.992 4.640 0.001 0.000 0.247 188 D C -2.325 173.974 176.300 -0.002 0.000 1.129 188 D CA -1.993 52.007 54.000 -0.001 0.000 0.877 188 D CB 2.208 43.012 40.800 0.006 0.000 1.082 188 D HN 0.248 nan 8.370 nan 0.000 0.537 189 P HA 0.043 nan 4.420 nan 0.000 0.253 189 P C 0.681 177.975 177.300 -0.010 0.000 1.281 189 P CA 0.238 63.329 63.100 -0.015 0.000 0.792 189 P CB 0.169 31.849 31.700 -0.033 0.000 1.193 190 T N -3.581 110.971 114.554 -0.004 0.000 3.023 190 T HA 0.109 4.459 4.350 0.001 0.000 0.249 190 T C 0.854 175.557 174.700 0.005 0.000 1.050 190 T CA 0.122 62.222 62.100 0.000 0.000 1.088 190 T CB 0.315 69.183 68.868 0.001 0.000 0.946 190 T HN 0.067 nan 8.240 nan 0.000 0.480 191 K N 1.849 122.253 120.400 0.007 0.000 2.118 191 K HA 0.349 4.669 4.320 0.001 0.000 0.267 191 K C -0.218 176.390 176.600 0.013 0.000 0.991 191 K CA -0.757 55.536 56.287 0.010 0.000 0.916 191 K CB 1.026 33.534 32.500 0.013 0.000 1.041 191 K HN 0.003 nan 8.250 nan 0.000 0.455 192 K N 4.032 124.439 120.400 0.012 0.000 2.270 192 K HA 0.069 4.390 4.320 0.001 0.000 0.276 192 K C -0.056 176.554 176.600 0.017 0.000 1.023 192 K CA -0.356 55.938 56.287 0.013 0.000 0.955 192 K CB 0.789 33.294 32.500 0.007 0.000 0.975 192 K HN 0.667 nan 8.250 nan 0.000 0.471 193 M N 2.915 122.528 119.600 0.022 0.000 2.252 193 M HA -0.016 4.465 4.480 0.001 0.000 0.348 193 M C -0.627 175.674 176.300 0.001 0.000 1.334 193 M CA 0.851 56.174 55.300 0.038 0.000 1.071 193 M CB 0.537 33.166 32.600 0.048 0.000 1.763 193 M HN 0.612 nan 8.290 nan 0.000 0.452 194 S N 2.494 118.182 115.700 -0.021 0.000 2.588 194 S HA 0.463 4.933 4.470 0.001 0.000 0.275 194 S C 0.072 174.469 174.600 -0.339 0.000 1.130 194 S CA -0.886 57.244 58.200 -0.116 0.000 0.855 194 S CB 1.588 64.746 63.200 -0.070 0.000 1.116 194 S HN 0.783 nan 8.310 nan 0.000 0.472 195 K N 1.199 121.362 120.400 -0.395 0.000 2.217 195 K HA 0.060 4.381 4.320 0.001 0.000 0.202 195 K C 1.561 177.894 176.600 -0.444 0.000 1.051 195 K CA 1.311 57.217 56.287 -0.634 0.000 0.952 195 K CB -0.331 31.962 32.500 -0.345 0.000 0.736 195 K HN 0.497 nan 8.250 nan 0.000 0.453 196 S N 0.332 115.902 115.700 -0.217 0.000 2.710 196 S HA 0.040 4.511 4.470 0.001 0.000 0.224 196 S C 0.098 174.683 174.600 -0.025 0.000 0.948 196 S CA -0.602 57.542 58.200 -0.092 0.000 0.949 196 S CB -0.319 62.849 63.200 -0.055 0.000 0.778 196 S HN 0.113 nan 8.310 nan 0.000 0.498 197 D N 3.343 123.744 120.400 0.001 0.000 2.348 197 D HA 0.180 4.821 4.640 0.001 0.000 0.253 197 D C -1.134 175.260 176.300 0.157 0.000 1.161 197 D CA -1.734 52.328 54.000 0.102 0.000 0.876 197 D CB 1.735 42.648 40.800 0.190 0.000 1.160 197 D HN 0.104 nan 8.370 nan 0.000 0.459 198 P HA -0.124 nan 4.420 nan 0.000 0.222 198 P C 0.238 177.585 177.300 0.078 0.000 1.147 198 P CA 0.588 63.734 63.100 0.077 0.000 0.790 198 P CB 0.297 32.022 31.700 0.042 0.000 0.780 199 N N 0.455 119.199 118.700 0.074 0.000 2.462 199 N HA 0.144 4.884 4.740 0.001 0.000 0.242 199 N C -1.865 173.615 175.510 -0.051 0.000 1.010 199 N CA -1.877 51.181 53.050 0.014 0.000 0.939 199 N CB 1.415 39.901 38.487 -0.003 0.000 1.127 199 N HN -0.177 nan 8.380 nan 0.000 0.509 200 P HA -0.151 nan 4.420 nan 0.000 0.222 200 P C 0.696 177.637 177.300 -0.599 0.000 1.142 200 P CA 1.016 63.818 63.100 -0.498 0.000 0.788 200 P CB 0.246 31.792 31.700 -0.257 0.000 0.767 201 K N -0.972 119.246 120.400 -0.304 0.000 2.366 201 K HA 0.130 4.450 4.320 0.001 0.000 0.198 201 K C 1.775 178.259 176.600 -0.192 0.000 1.044 201 K CA 0.872 57.026 56.287 -0.220 0.000 0.973 201 K CB -0.431 31.995 32.500 -0.122 0.000 0.767 201 K HN 0.111 nan 8.250 nan 0.000 0.475 202 A N 1.012 123.731 122.820 -0.168 0.000 2.206 202 A HA -0.025 4.295 4.320 0.001 0.000 0.211 202 A C 0.380 178.007 177.584 0.072 0.000 1.158 202 A CA 0.425 52.451 52.037 -0.017 0.000 0.761 202 A CB -0.400 18.650 19.000 0.084 0.000 0.801 202 A HN 0.385 nan 8.150 nan 0.000 0.473 203 Y N -3.879 116.402 120.300 -0.031 0.000 2.571 203 Y HA 0.726 5.276 4.550 0.001 0.000 0.341 203 Y C -1.125 174.747 175.900 -0.046 0.000 1.076 203 Y CA -2.032 56.047 58.100 -0.036 0.000 1.029 203 Y CB 0.752 39.194 38.460 -0.030 0.000 1.308 203 Y HN -0.110 nan 8.280 nan 0.000 0.461 204 I N 3.368 124.013 120.570 0.124 0.000 2.354 204 I HA 0.292 4.463 4.170 0.001 0.000 0.286 204 I C -0.351 175.814 176.117 0.079 0.000 1.007 204 I CA -0.582 60.738 61.300 0.033 0.000 1.167 204 I CB 1.860 39.841 38.000 -0.032 0.000 1.320 204 I HN 0.766 nan 8.210 nan 0.000 0.458 205 T N 6.353 120.960 114.554 0.089 0.000 2.913 205 T HA 0.237 4.588 4.350 0.001 0.000 0.297 205 T C 1.605 176.259 174.700 -0.076 0.000 1.029 205 T CA -0.393 61.727 62.100 0.033 0.000 1.104 205 T CB 1.202 70.101 68.868 0.051 0.000 0.964 205 T HN 0.432 nan 8.240 nan 0.000 0.532 206 L N 1.997 123.139 121.223 -0.136 0.000 2.261 206 L HA -0.036 4.304 4.340 0.001 0.000 0.216 206 L C 1.828 178.570 176.870 -0.213 0.000 1.114 206 L CA 1.178 55.889 54.840 -0.215 0.000 0.777 206 L CB -0.403 41.495 42.059 -0.268 0.000 0.910 206 L HN 0.590 nan 8.230 nan 0.000 0.440 207 L N -1.222 119.881 121.223 -0.201 0.000 2.628 207 L HA 0.119 4.460 4.340 0.001 0.000 0.229 207 L C -0.005 176.804 176.870 -0.101 0.000 1.137 207 L CA -0.396 54.323 54.840 -0.203 0.000 0.909 207 L CB -0.151 41.736 42.059 -0.286 0.000 1.137 207 L HN 0.062 nan 8.230 nan 0.000 0.470 208 D N 1.565 121.915 120.400 -0.082 0.000 2.414 208 D HA 0.073 4.713 4.640 0.001 0.000 0.242 208 D C -0.081 176.187 176.300 -0.054 0.000 1.129 208 D CA 0.107 54.072 54.000 -0.058 0.000 0.885 208 D CB 0.988 41.750 40.800 -0.064 0.000 1.198 208 D HN 0.227 nan 8.370 nan 0.000 0.437 209 D N -0.144 120.234 120.400 -0.037 0.000 2.283 209 D HA 0.425 5.065 4.640 0.001 0.000 0.248 209 D C 1.001 177.277 176.300 -0.039 0.000 1.072 209 D CA -0.768 53.217 54.000 -0.026 0.000 0.929 209 D CB 1.072 41.866 40.800 -0.011 0.000 1.182 209 D HN 0.197 nan 8.370 nan 0.000 0.433 210 A N 2.370 125.168 122.820 -0.036 0.000 1.906 210 A HA -0.408 3.913 4.320 0.001 0.000 0.222 210 A C 2.008 179.565 177.584 -0.045 0.000 1.282 210 A CA 2.586 54.597 52.037 -0.043 0.000 0.675 210 A CB -1.126 17.853 19.000 -0.034 0.000 0.838 210 A HN 0.801 nan 8.150 nan 0.000 0.469 211 K N -1.471 118.907 120.400 -0.036 0.000 2.063 211 K HA -0.174 4.147 4.320 0.001 0.000 0.208 211 K C 1.900 178.474 176.600 -0.044 0.000 1.048 211 K CA 1.996 58.262 56.287 -0.036 0.000 0.928 211 K CB -0.395 32.088 32.500 -0.028 0.000 0.713 211 K HN 0.525 nan 8.250 nan 0.000 0.442 212 T N 1.277 115.802 114.554 -0.048 0.000 2.904 212 T HA 0.000 4.351 4.350 0.001 0.000 0.267 212 T C 1.863 176.519 174.700 -0.074 0.000 1.059 212 T CA 1.076 63.140 62.100 -0.060 0.000 1.137 212 T CB -0.044 68.787 68.868 -0.060 0.000 0.879 212 T HN 0.193 nan 8.240 nan 0.000 0.467 213 I N 1.012 121.538 120.570 -0.073 0.000 2.193 213 I HA -0.112 4.058 4.170 0.001 0.000 0.240 213 I C 2.717 178.784 176.117 -0.084 0.000 1.084 213 I CA 1.255 62.504 61.300 -0.084 0.000 1.365 213 I CB -0.364 37.583 38.000 -0.088 0.000 1.064 213 I HN 0.186 nan 8.210 nan 0.000 0.410 214 E N 1.912 122.068 120.200 -0.073 0.000 2.065 214 E HA -0.317 4.034 4.350 0.001 0.000 0.201 214 E C 2.182 178.745 176.600 -0.062 0.000 1.016 214 E CA 1.876 58.236 56.400 -0.067 0.000 0.818 214 E CB -0.235 29.433 29.700 -0.052 0.000 0.749 214 E HN 0.195 nan 8.360 nan 0.000 0.453 215 K N 0.180 120.545 120.400 -0.058 0.000 2.209 215 K HA -0.178 4.142 4.320 0.001 0.000 0.204 215 K C 1.803 178.365 176.600 -0.063 0.000 1.048 215 K CA 1.384 57.639 56.287 -0.054 0.000 0.940 215 K CB -0.004 32.465 32.500 -0.051 0.000 0.729 215 K HN 0.099 nan 8.250 nan 0.000 0.451 216 K N 0.109 120.462 120.400 -0.078 0.000 2.137 216 K HA 0.060 4.380 4.320 0.001 0.000 0.202 216 K C 1.970 178.521 176.600 -0.082 0.000 1.052 216 K CA 0.352 56.586 56.287 -0.088 0.000 0.961 216 K CB 0.145 32.580 32.500 -0.108 0.000 0.741 216 K HN 0.065 nan 8.250 nan 0.000 0.452 217 I N 1.822 122.339 120.570 -0.088 0.000 2.614 217 I HA -0.191 3.980 4.170 0.001 0.000 0.258 217 I C 2.036 178.107 176.117 -0.076 0.000 1.189 217 I CA 1.289 62.530 61.300 -0.098 0.000 1.462 217 I CB -0.552 37.370 38.000 -0.130 0.000 1.092 217 I HN 0.173 nan 8.210 nan 0.000 0.442 218 K N 0.765 121.129 120.400 -0.059 0.000 1.984 218 K HA -0.083 4.238 4.320 0.001 0.000 0.209 218 K C 2.065 178.649 176.600 -0.028 0.000 1.046 218 K CA 1.520 57.786 56.287 -0.035 0.000 0.934 218 K CB 0.047 32.530 32.500 -0.028 0.000 0.717 218 K HN 0.169 nan 8.250 nan 0.000 0.438 219 S N 1.159 116.837 115.700 -0.037 0.000 2.500 219 S HA -0.032 4.439 4.470 0.001 0.000 0.239 219 S C 0.679 175.258 174.600 -0.035 0.000 0.989 219 S CA 0.319 58.499 58.200 -0.033 0.000 0.951 219 S CB -0.226 62.947 63.200 -0.044 0.000 0.759 219 S HN 0.380 nan 8.310 nan 0.000 0.523 220 A N 2.776 125.570 122.820 -0.044 0.000 2.553 220 A HA 0.302 4.622 4.320 0.001 0.000 0.258 220 A C 0.750 178.310 177.584 -0.041 0.000 1.069 220 A CA -0.287 51.721 52.037 -0.048 0.000 0.767 220 A CB -0.460 18.504 19.000 -0.061 0.000 0.997 220 A HN 0.515 nan 8.150 nan 0.000 0.512 221 V N 2.895 122.788 119.914 -0.036 0.000 2.673 221 V HA 0.512 4.632 4.120 0.001 0.000 0.303 221 V C 0.539 176.601 176.094 -0.054 0.000 1.046 221 V CA 0.547 62.829 62.300 -0.029 0.000 1.126 221 V CB -0.063 31.747 31.823 -0.021 0.000 0.934 221 V HN 1.077 nan 8.190 nan 0.000 0.487 222 T N 2.689 117.218 114.554 -0.041 0.000 2.555 222 T HA 0.705 5.055 4.350 0.001 0.000 0.234 222 T C -0.518 174.191 174.700 0.015 0.000 0.837 222 T CA 0.052 62.093 62.100 -0.100 0.000 1.163 222 T CB 1.145 69.891 68.868 -0.203 0.000 1.556 222 T HN 1.010 nan 8.240 nan 0.000 0.520 223 D N -1.260 119.229 120.400 0.148 0.000 2.781 223 D HA 0.572 5.213 4.640 0.001 0.000 0.295 223 D C 0.254 176.688 176.300 0.222 0.000 1.143 223 D CA -0.791 53.303 54.000 0.157 0.000 1.076 223 D CB 0.761 41.621 40.800 0.102 0.000 1.444 223 D HN 0.257 nan 8.370 nan 0.000 0.567 224 S N -1.485 114.278 115.700 0.105 0.000 2.502 224 S HA -0.010 4.460 4.470 0.001 0.000 0.215 224 S C 1.331 175.925 174.600 -0.010 0.000 1.009 224 S CA -0.041 58.183 58.200 0.040 0.000 0.908 224 S CB -0.216 62.995 63.200 0.019 0.000 0.801 224 S HN 0.610 nan 8.310 nan 0.000 0.505 225 E N 1.531 121.743 120.200 0.019 0.000 2.267 225 E HA -0.137 4.213 4.350 0.001 0.000 0.197 225 E C 1.505 178.051 176.600 -0.090 0.000 0.998 225 E CA 0.822 57.215 56.400 -0.013 0.000 0.830 225 E CB -0.365 29.346 29.700 0.020 0.000 0.751 225 E HN 0.540 nan 8.360 nan 0.000 0.491 226 G N 0.755 109.435 108.800 -0.200 0.000 2.196 226 G HA2 -0.352 3.609 3.960 0.001 0.000 0.268 226 G HA3 -0.352 3.609 3.960 0.001 0.000 0.268 226 G C 0.438 175.057 174.900 -0.469 0.000 0.975 226 G CA 1.097 45.812 45.100 -0.643 0.000 0.648 226 G HN 0.502 nan 8.290 nan 0.000 0.538 227 T N -0.968 113.535 114.554 -0.084 0.000 2.859 227 T HA 0.694 5.044 4.350 0.001 0.000 0.281 227 T C 0.240 175.016 174.700 0.126 0.000 1.005 227 T CA -1.072 61.035 62.100 0.012 0.000 1.025 227 T CB 2.207 71.072 68.868 -0.004 0.000 0.977 227 T HN 0.240 nan 8.240 nan 0.000 0.458 228 I N 3.396 123.998 120.570 0.053 0.000 2.311 228 I HA 0.373 4.544 4.170 0.001 0.000 0.297 228 I C 0.612 176.676 176.117 -0.089 0.000 1.131 228 I CA 0.180 61.410 61.300 -0.116 0.000 1.289 228 I CB -0.629 37.189 38.000 -0.302 0.000 1.446 228 I HN 0.753 nan 8.210 nan 0.000 0.524 229 R N 4.948 125.406 120.500 -0.070 0.000 2.668 229 R HA 0.316 4.657 4.340 0.001 0.000 0.272 229 R C -1.635 174.663 176.300 -0.003 0.000 1.019 229 R CA -0.716 55.378 56.100 -0.011 0.000 0.894 229 R CB 2.119 32.427 30.300 0.013 0.000 1.228 229 R HN 0.263 nan 8.270 nan 0.000 0.460 230 Y N 1.801 122.074 120.300 -0.044 0.000 2.304 230 Y HA 0.324 4.875 4.550 0.001 0.000 0.327 230 Y C -0.660 175.228 175.900 -0.020 0.000 1.209 230 Y CA 0.646 58.726 58.100 -0.033 0.000 1.299 230 Y CB 1.049 39.495 38.460 -0.023 0.000 1.249 230 Y HN 0.572 nan 8.280 nan 0.000 0.519 231 D N 4.455 124.825 120.400 -0.050 0.000 2.369 231 D HA 0.108 4.749 4.640 0.001 0.000 0.212 231 D C 0.046 176.326 176.300 -0.033 0.000 1.326 231 D CA -0.372 53.662 54.000 0.058 0.000 0.933 231 D CB 1.095 41.888 40.800 -0.011 0.000 1.516 231 D HN 0.459 nan 8.370 nan 0.000 0.557 232 K N 1.224 121.716 120.400 0.152 0.000 1.971 232 K HA -0.107 4.213 4.320 0.001 0.000 0.221 232 K C 1.104 177.712 176.600 0.013 0.000 1.050 232 K CA 1.357 57.706 56.287 0.104 0.000 0.967 232 K CB -0.112 32.479 32.500 0.152 0.000 0.733 232 K HN 0.613 nan 8.250 nan 0.000 0.445 233 E N -0.516 119.700 120.200 0.027 0.000 0.000 233 E HA 0.353 4.703 4.350 0.001 0.000 0.000 233 E C 0.964 177.563 176.600 -0.002 0.000 0.000 233 E CA 0.409 56.815 56.400 0.009 0.000 0.000 233 E CB 0.531 30.241 29.700 0.016 0.000 0.000 233 E HN 0.223 nan 8.360 nan 0.000 0.000 234 A N 0.746 123.564 122.820 -0.003 0.000 1.293 234 A HA -0.304 4.017 4.320 0.001 0.000 0.322 234 A C 0.460 178.034 177.584 -0.017 0.000 1.764 234 A CA 1.792 53.826 52.037 -0.004 0.000 1.092 234 A CB -1.761 17.242 19.000 0.004 0.000 1.471 234 A HN 0.559 nan 8.150 nan 0.000 0.722 235 K N 0.601 120.978 120.400 -0.038 0.000 2.457 235 K HA 0.447 4.768 4.320 0.001 0.000 0.226 235 K C -2.473 174.051 176.600 -0.128 0.000 1.114 235 K CA -1.308 54.938 56.287 -0.067 0.000 1.089 235 K CB 1.276 33.734 32.500 -0.070 0.000 1.739 235 K HN 0.397 nan 8.250 nan 0.000 0.473 236 P HA -0.144 nan 4.420 nan 0.000 0.210 236 P C 1.591 178.807 177.300 -0.141 0.000 1.192 236 P CA 0.998 64.027 63.100 -0.118 0.000 0.913 236 P CB 0.172 31.834 31.700 -0.064 0.000 0.774 237 G N 0.642 109.379 108.800 -0.105 0.000 2.606 237 G HA2 -0.304 3.657 3.960 0.001 0.000 0.221 237 G HA3 -0.304 3.657 3.960 0.001 0.000 0.221 237 G C 1.483 176.297 174.900 -0.143 0.000 1.152 237 G CA 0.987 46.023 45.100 -0.106 0.000 0.765 237 G HN 0.152 nan 8.290 nan 0.000 0.595 238 I N 1.058 121.508 120.570 -0.200 0.000 2.546 238 I HA -0.055 4.116 4.170 0.001 0.000 0.255 238 I C 2.813 178.789 176.117 -0.236 0.000 1.163 238 I CA 1.104 62.258 61.300 -0.243 0.000 1.457 238 I CB -0.735 37.071 38.000 -0.325 0.000 1.092 238 I HN 0.127 nan 8.210 nan 0.000 0.434 239 S N 0.946 116.440 115.700 -0.342 0.000 2.368 239 S HA -0.168 4.303 4.470 0.001 0.000 0.224 239 S C 1.783 176.216 174.600 -0.279 0.000 1.029 239 S CA 1.481 59.321 58.200 -0.600 0.000 0.988 239 S CB -0.303 62.302 63.200 -0.991 0.000 0.838 239 S HN 0.459 nan 8.310 nan 0.000 0.462 240 N N 1.273 119.877 118.700 -0.159 0.000 2.084 240 N HA -0.039 4.702 4.740 0.001 0.000 0.190 240 N C 1.551 177.066 175.510 0.009 0.000 1.030 240 N CA 0.860 53.883 53.050 -0.046 0.000 0.849 240 N CB -0.440 38.023 38.487 -0.040 0.000 1.012 240 N HN 0.112 nan 8.380 nan 0.000 0.423 241 L N 0.597 121.827 121.223 0.012 0.000 2.079 241 L HA -0.039 4.302 4.340 0.001 0.000 0.210 241 L C 2.078 179.076 176.870 0.213 0.000 1.081 241 L CA 1.278 56.172 54.840 0.090 0.000 0.752 241 L CB -0.732 41.415 42.059 0.146 0.000 0.896 241 L HN 0.322 nan 8.230 nan 0.000 0.433 242 L N -1.294 120.057 121.223 0.214 0.000 2.217 242 L HA -0.174 4.167 4.340 0.001 0.000 0.211 242 L C 2.179 179.187 176.870 0.230 0.000 1.107 242 L CA 0.499 55.497 54.840 0.263 0.000 0.783 242 L CB -0.406 41.729 42.059 0.126 0.000 0.919 242 L HN 0.330 nan 8.230 nan 0.000 0.442 243 N N 0.502 119.307 118.700 0.175 0.000 2.062 243 N HA -0.137 4.604 4.740 0.001 0.000 0.191 243 N C 1.847 177.442 175.510 0.141 0.000 1.042 243 N CA 1.364 54.512 53.050 0.163 0.000 0.845 243 N CB -0.208 38.358 38.487 0.132 0.000 1.024 243 N HN 0.186 nan 8.380 nan 0.000 0.424 244 I N -0.215 120.421 120.570 0.109 0.000 2.194 244 I HA -0.345 3.826 4.170 0.001 0.000 0.246 244 I C 1.976 178.154 176.117 0.101 0.000 1.093 244 I CA 1.226 62.569 61.300 0.072 0.000 1.355 244 I CB -0.335 37.674 38.000 0.016 0.000 1.046 244 I HN 0.173 nan 8.210 nan 0.000 0.413 245 Y N 1.074 121.385 120.300 0.018 0.000 2.133 245 Y HA -0.277 4.274 4.550 0.001 0.000 0.287 245 Y C 3.042 178.975 175.900 0.056 0.000 1.134 245 Y CA 1.613 59.724 58.100 0.018 0.000 1.133 245 Y CB -0.696 37.789 38.460 0.042 0.000 0.987 245 Y HN 0.080 nan 8.280 nan 0.000 0.502 246 S N -0.977 114.921 115.700 0.330 0.000 2.359 246 S HA -0.227 4.243 4.470 0.001 0.000 0.223 246 S C 2.136 176.828 174.600 0.154 0.000 1.039 246 S CA 2.624 60.949 58.200 0.209 0.000 1.042 246 S CB -0.902 62.387 63.200 0.147 0.000 0.915 246 S HN 0.740 nan 8.310 nan 0.000 0.439 247 T N 0.127 114.754 114.554 0.122 0.000 2.915 247 T HA 0.076 4.426 4.350 0.001 0.000 0.269 247 T C 1.706 176.454 174.700 0.079 0.000 1.071 247 T CA 1.160 63.307 62.100 0.078 0.000 1.132 247 T CB -0.412 68.488 68.868 0.054 0.000 0.878 247 T HN 0.420 nan 8.240 nan 0.000 0.479 248 L N 1.282 122.560 121.223 0.091 0.000 2.477 248 L HA 0.232 4.573 4.340 0.001 0.000 0.220 248 L C 2.548 179.461 176.870 0.071 0.000 1.106 248 L CA 0.761 55.644 54.840 0.071 0.000 0.851 248 L CB -0.077 41.992 42.059 0.017 0.000 0.994 248 L HN 0.434 nan 8.230 nan 0.000 0.462 249 S N -1.835 113.939 115.700 0.124 0.000 2.526 249 S HA 0.222 4.693 4.470 0.001 0.000 0.220 249 S C 1.475 176.152 174.600 0.129 0.000 1.017 249 S CA 0.379 58.667 58.200 0.147 0.000 0.930 249 S CB 0.852 64.224 63.200 0.285 0.000 0.856 249 S HN 0.354 nan 8.310 nan 0.000 0.497 250 G N 1.398 110.265 108.800 0.113 0.000 2.198 250 G HA2 -0.247 3.714 3.960 0.001 0.000 0.260 250 G HA3 -0.247 3.714 3.960 0.001 0.000 0.260 250 G C -0.321 174.629 174.900 0.083 0.000 1.025 250 G CA 0.235 45.384 45.100 0.082 0.000 0.769 250 G HN 0.630 nan 8.290 nan 0.000 0.507 251 Q N 0.486 120.350 119.800 0.108 0.000 2.293 251 Q HA 0.566 4.907 4.340 0.001 0.000 0.261 251 Q C 0.670 176.709 176.000 0.066 0.000 0.960 251 Q CA -0.088 55.765 55.803 0.084 0.000 0.882 251 Q CB 1.713 30.509 28.738 0.097 0.000 1.275 251 Q HN 0.628 nan 8.270 nan 0.000 0.445 252 S N 1.503 117.228 115.700 0.043 0.000 2.563 252 S HA 0.039 4.510 4.470 0.001 0.000 0.284 252 S C 1.034 175.654 174.600 0.033 0.000 1.331 252 S CA -0.353 57.865 58.200 0.031 0.000 1.047 252 S CB 0.496 63.705 63.200 0.015 0.000 0.859 252 S HN 0.708 nan 8.310 nan 0.000 0.514 253 I N 1.301 121.891 120.570 0.034 0.000 2.286 253 I HA -0.183 3.988 4.170 0.001 0.000 0.248 253 I C 2.306 178.443 176.117 0.034 0.000 1.115 253 I CA 1.533 62.864 61.300 0.052 0.000 1.392 253 I CB -0.333 37.710 38.000 0.071 0.000 1.065 253 I HN 0.722 nan 8.210 nan 0.000 0.418 254 E N 0.505 120.713 120.200 0.013 0.000 2.038 254 E HA -0.301 4.049 4.350 0.001 0.000 0.195 254 E C 1.956 178.564 176.600 0.014 0.000 1.000 254 E CA 1.448 57.853 56.400 0.008 0.000 0.803 254 E CB -0.313 29.384 29.700 -0.004 0.000 0.750 254 E HN 0.445 nan 8.360 nan 0.000 0.448 255 E N 0.411 120.619 120.200 0.014 0.000 2.085 255 E HA -0.204 4.147 4.350 0.001 0.000 0.194 255 E C 1.990 178.604 176.600 0.024 0.000 0.994 255 E CA 0.961 57.370 56.400 0.014 0.000 0.801 255 E CB -0.113 29.597 29.700 0.017 0.000 0.743 255 E HN 0.230 nan 8.360 nan 0.000 0.453 256 L N 0.585 121.827 121.223 0.031 0.000 2.046 256 L HA -0.180 4.160 4.340 0.001 0.000 0.208 256 L C 2.493 179.447 176.870 0.139 0.000 1.077 256 L CA 1.324 56.210 54.840 0.077 0.000 0.747 256 L CB -0.449 41.582 42.059 -0.047 0.000 0.896 256 L HN 0.185 nan 8.230 nan 0.000 0.432 257 E N -0.025 120.206 120.200 0.052 0.000 2.058 257 E HA -0.287 4.063 4.350 0.001 0.000 0.194 257 E C 2.260 178.887 176.600 0.045 0.000 0.997 257 E CA 1.313 57.734 56.400 0.036 0.000 0.801 257 E CB -0.099 29.614 29.700 0.022 0.000 0.746 257 E HN 0.247 nan 8.360 nan 0.000 0.450 258 R N 1.169 121.683 120.500 0.024 0.000 2.081 258 R HA -0.166 4.175 4.340 0.001 0.000 0.235 258 R C 2.206 178.490 176.300 -0.027 0.000 1.131 258 R CA 1.613 57.713 56.100 0.000 0.000 0.960 258 R CB -0.107 30.190 30.300 -0.006 0.000 0.856 258 R HN 0.141 nan 8.270 nan 0.000 0.436 259 Q N -1.533 118.239 119.800 -0.046 0.000 2.167 259 Q HA -0.139 4.202 4.340 0.001 0.000 0.202 259 Q C 0.550 176.321 176.000 -0.382 0.000 0.970 259 Q CA 1.292 56.975 55.803 -0.201 0.000 0.855 259 Q CB 0.195 28.789 28.738 -0.241 0.000 0.911 259 Q HN 0.472 nan 8.270 nan 0.000 0.438 260 Y N -0.488 119.798 120.300 -0.023 0.000 2.524 260 Y HA 0.055 4.605 4.550 0.001 0.000 0.266 260 Y C 1.357 177.243 175.900 -0.024 0.000 1.180 260 Y CA -0.112 57.981 58.100 -0.010 0.000 1.244 260 Y CB 0.266 38.699 38.460 -0.045 0.000 1.125 260 Y HN 0.128 nan 8.280 nan 0.000 0.524 261 E N 1.331 121.556 120.200 0.041 0.000 2.365 261 E HA -0.293 4.057 4.350 0.001 0.000 0.252 261 E C 2.135 178.752 176.600 0.028 0.000 1.017 261 E CA 2.507 58.920 56.400 0.022 0.000 1.051 261 E CB -0.825 28.873 29.700 -0.004 0.000 0.978 261 E HN 0.428 nan 8.360 nan 0.000 0.523 262 G N -0.275 108.536 108.800 0.019 0.000 3.434 262 G HA2 0.136 4.096 3.960 0.001 0.000 0.258 262 G HA3 0.136 4.096 3.960 0.001 0.000 0.258 262 G C -0.347 174.574 174.900 0.034 0.000 1.128 262 G CA -0.332 44.778 45.100 0.015 0.000 0.792 262 G HN 0.073 nan 8.290 nan 0.000 0.539 263 K N 0.348 120.796 120.400 0.081 0.000 2.154 263 K HA 0.477 4.797 4.320 0.001 0.000 0.264 263 K C 0.649 177.335 176.600 0.144 0.000 1.008 263 K CA -0.316 56.050 56.287 0.132 0.000 0.937 263 K CB 1.372 34.006 32.500 0.223 0.000 1.002 263 K HN 0.104 nan 8.250 nan 0.000 0.469 264 G N 0.175 109.057 108.800 0.136 0.000 2.502 264 G HA2 0.094 4.054 3.960 0.001 0.000 0.305 264 G HA3 0.094 4.054 3.960 0.001 0.000 0.305 264 G C 0.161 175.227 174.900 0.277 0.000 1.190 264 G CA -0.440 44.720 45.100 0.100 0.000 0.933 264 G HN 0.549 nan 8.290 nan 0.000 0.503 265 Y N 0.873 121.231 120.300 0.095 0.000 2.348 265 Y HA -0.154 4.396 4.550 0.001 0.000 0.285 265 Y C 2.702 178.698 175.900 0.161 0.000 1.173 265 Y CA 0.843 59.029 58.100 0.142 0.000 1.263 265 Y CB -0.968 37.545 38.460 0.088 0.000 0.974 265 Y HN 0.526 nan 8.280 nan 0.000 0.547 266 G N -0.083 108.880 108.800 0.273 0.000 2.414 266 G HA2 -0.177 3.783 3.960 0.001 0.000 0.215 266 G HA3 -0.177 3.783 3.960 0.001 0.000 0.215 266 G C 1.786 176.789 174.900 0.172 0.000 1.188 266 G CA 1.774 46.980 45.100 0.178 0.000 0.783 266 G HN 0.381 nan 8.290 nan 0.000 0.537 267 V N -2.038 118.004 119.914 0.214 0.000 2.667 267 V HA 0.086 4.207 4.120 0.001 0.000 0.252 267 V C 2.353 178.630 176.094 0.305 0.000 1.065 267 V CA 1.503 63.942 62.300 0.232 0.000 1.083 267 V CB -0.737 31.235 31.823 0.249 0.000 0.692 267 V HN 0.179 nan 8.190 nan 0.000 0.468 268 F N 1.865 121.907 119.950 0.153 0.000 2.113 268 F HA 0.023 4.551 4.527 0.001 0.000 0.297 268 F C 2.338 178.135 175.800 -0.004 0.000 1.103 268 F CA 1.990 59.967 58.000 -0.039 0.000 1.248 268 F CB -0.346 38.560 39.000 -0.156 0.000 0.999 268 F HN 0.035 nan 8.300 nan 0.000 0.475 269 K N 0.115 120.446 120.400 -0.115 0.000 2.097 269 K HA -0.089 4.232 4.320 0.001 0.000 0.205 269 K C 2.309 178.811 176.600 -0.162 0.000 1.050 269 K CA 1.073 57.231 56.287 -0.216 0.000 0.938 269 K CB -0.552 31.913 32.500 -0.059 0.000 0.718 269 K HN 0.336 nan 8.250 nan 0.000 0.442 270 A N 2.173 124.963 122.820 -0.051 0.000 1.865 270 A HA -0.234 4.086 4.320 0.001 0.000 0.217 270 A C 1.676 179.222 177.584 -0.063 0.000 1.191 270 A CA 2.073 54.091 52.037 -0.033 0.000 0.623 270 A CB -0.539 18.477 19.000 0.025 0.000 0.826 270 A HN 0.181 nan 8.150 nan 0.000 0.444 271 D N -0.510 119.876 120.400 -0.023 0.000 2.104 271 D HA -0.137 4.503 4.640 0.001 0.000 0.194 271 D C 1.841 178.003 176.300 -0.229 0.000 0.994 271 D CA 1.356 55.355 54.000 -0.003 0.000 0.830 271 D CB -0.505 40.447 40.800 0.252 0.000 0.959 271 D HN 0.321 nan 8.370 nan 0.000 0.452 272 L N 1.027 122.001 121.223 -0.415 0.000 2.042 272 L HA -0.095 4.245 4.340 0.001 0.000 0.210 272 L C 2.061 178.677 176.870 -0.423 0.000 1.076 272 L CA 1.803 56.244 54.840 -0.665 0.000 0.749 272 L CB -0.937 40.719 42.059 -0.671 0.000 0.893 272 L HN -0.008 nan 8.230 nan 0.000 0.432 273 A N -1.341 121.311 122.820 -0.280 0.000 1.978 273 A HA -0.220 4.100 4.320 0.001 0.000 0.220 273 A C 2.162 179.645 177.584 -0.168 0.000 1.170 273 A CA 1.693 53.615 52.037 -0.191 0.000 0.636 273 A CB -0.440 18.480 19.000 -0.134 0.000 0.810 273 A HN 0.617 nan 8.150 nan 0.000 0.448 274 Q N -1.030 118.669 119.800 -0.168 0.000 2.123 274 Q HA -0.020 4.320 4.340 0.001 0.000 0.196 274 Q C 2.271 178.178 176.000 -0.155 0.000 0.958 274 Q CA 1.301 57.028 55.803 -0.127 0.000 0.841 274 Q CB -0.890 27.799 28.738 -0.082 0.000 0.915 274 Q HN 0.474 nan 8.270 nan 0.000 0.455 275 V N 0.603 120.370 119.914 -0.246 0.000 2.594 275 V HA -0.168 3.953 4.120 0.001 0.000 0.253 275 V C 2.026 178.002 176.094 -0.198 0.000 1.069 275 V CA 1.225 63.375 62.300 -0.251 0.000 1.082 275 V CB -0.107 31.436 31.823 -0.467 0.000 0.680 275 V HN 0.104 nan 8.190 nan 0.000 0.469 276 V N -0.423 119.366 119.914 -0.209 0.000 2.535 276 V HA -0.093 4.027 4.120 0.001 0.000 0.246 276 V C 2.206 178.219 176.094 -0.136 0.000 1.045 276 V CA 1.949 64.150 62.300 -0.165 0.000 1.058 276 V CB -0.219 31.505 31.823 -0.165 0.000 0.689 276 V HN 0.455 nan 8.190 nan 0.000 0.461 277 I N -0.063 120.434 120.570 -0.121 0.000 2.202 277 I HA -0.193 3.977 4.170 0.001 0.000 0.242 277 I C 2.616 178.685 176.117 -0.080 0.000 1.091 277 I CA 1.380 62.624 61.300 -0.093 0.000 1.368 277 I CB -0.133 37.821 38.000 -0.077 0.000 1.058 277 I HN 0.305 nan 8.210 nan 0.000 0.410 278 E N 0.564 120.717 120.200 -0.077 0.000 2.051 278 E HA -0.193 4.158 4.350 0.001 0.000 0.192 278 E C 2.123 178.690 176.600 -0.056 0.000 0.991 278 E CA 1.762 58.129 56.400 -0.055 0.000 0.799 278 E CB -0.252 29.419 29.700 -0.047 0.000 0.748 278 E HN 0.269 nan 8.360 nan 0.000 0.449 279 T N 0.334 114.844 114.554 -0.075 0.000 2.788 279 T HA -0.089 4.262 4.350 0.001 0.000 0.268 279 T C 1.634 176.258 174.700 -0.126 0.000 1.044 279 T CA 1.035 63.087 62.100 -0.079 0.000 1.139 279 T CB -0.105 68.714 68.868 -0.083 0.000 0.867 279 T HN 0.113 nan 8.240 nan 0.000 0.454 280 L N -0.099 121.037 121.223 -0.146 0.000 2.375 280 L HA 0.173 4.513 4.340 0.001 0.000 0.215 280 L C 2.759 179.574 176.870 -0.091 0.000 1.108 280 L CA 0.360 55.100 54.840 -0.166 0.000 0.830 280 L CB -0.454 41.500 42.059 -0.176 0.000 0.959 280 L HN 0.112 nan 8.230 nan 0.000 0.457 281 R N 1.073 121.539 120.500 -0.057 0.000 2.115 281 R HA -0.184 4.156 4.340 0.001 0.000 0.239 281 R C -0.322 175.985 176.300 0.012 0.000 1.133 281 R CA 2.379 58.469 56.100 -0.018 0.000 0.935 281 R CB -1.241 29.050 30.300 -0.015 0.000 0.853 281 R HN 0.251 nan 8.270 nan 0.000 0.433 282 P HA -0.148 nan 4.420 nan 0.000 0.217 282 P C 1.503 178.841 177.300 0.063 0.000 1.150 282 P CA 1.450 64.574 63.100 0.041 0.000 0.832 282 P CB -0.170 31.551 31.700 0.034 0.000 0.787 283 I N -0.002 120.581 120.570 0.022 0.000 2.226 283 I HA -0.247 3.923 4.170 0.001 0.000 0.245 283 I C 2.793 178.951 176.117 0.069 0.000 1.100 283 I CA 1.533 62.847 61.300 0.023 0.000 1.374 283 I CB -0.741 37.204 38.000 -0.091 0.000 1.057 283 I HN -0.022 nan 8.210 nan 0.000 0.413 284 Q N 0.470 120.298 119.800 0.046 0.000 2.167 284 Q HA -0.202 4.138 4.340 0.001 0.000 0.202 284 Q C 2.002 178.171 176.000 0.282 0.000 0.970 284 Q CA 1.302 57.169 55.803 0.107 0.000 0.855 284 Q CB -0.064 28.723 28.738 0.081 0.000 0.911 284 Q HN 0.594 nan 8.270 nan 0.000 0.438 285 E N 0.920 121.254 120.200 0.224 0.000 2.006 285 E HA -0.161 4.190 4.350 0.001 0.000 0.192 285 E C 2.010 178.776 176.600 0.276 0.000 0.993 285 E CA 0.802 57.348 56.400 0.243 0.000 0.808 285 E CB -0.154 29.629 29.700 0.137 0.000 0.764 285 E HN 0.211 nan 8.360 nan 0.000 0.449 286 R N 0.028 120.681 120.500 0.255 0.000 2.154 286 R HA -0.230 4.111 4.340 0.001 0.000 0.248 286 R C 2.375 178.938 176.300 0.438 0.000 1.155 286 R CA 1.713 58.025 56.100 0.355 0.000 0.979 286 R CB -0.556 29.973 30.300 0.381 0.000 0.869 286 R HN 0.309 nan 8.270 nan 0.000 0.452 287 Y N 0.832 121.246 120.300 0.190 0.000 2.097 287 Y HA -0.289 4.261 4.550 0.001 0.000 0.282 287 Y C 1.978 177.900 175.900 0.036 0.000 1.152 287 Y CA 1.967 60.110 58.100 0.072 0.000 1.136 287 Y CB -0.503 37.882 38.460 -0.126 0.000 0.975 287 Y HN 0.127 nan 8.280 nan 0.000 0.498 288 H N -2.006 117.104 119.070 0.067 0.000 2.421 288 H HA -0.119 4.438 4.556 0.001 0.000 0.298 288 H C 2.040 177.336 175.328 -0.052 0.000 1.087 288 H CA 1.646 57.649 56.048 -0.076 0.000 1.330 288 H CB -0.295 29.512 29.762 0.075 0.000 1.388 288 H HN 0.581 nan 8.280 nan 0.000 0.526 289 H N -0.602 118.493 119.070 0.042 0.000 2.293 289 H HA -0.188 4.368 4.556 0.001 0.000 0.300 289 H C 1.621 176.855 175.328 -0.157 0.000 1.082 289 H CA 1.811 57.802 56.048 -0.096 0.000 1.308 289 H CB -0.781 28.867 29.762 -0.189 0.000 1.375 289 H HN 0.395 nan 8.280 nan 0.000 0.495 290 W N -0.056 120.921 121.300 -0.538 0.000 2.392 290 W HA -0.133 4.528 4.660 0.001 0.000 0.279 290 W C 2.280 178.580 176.519 -0.364 0.000 1.225 290 W CA 0.635 57.655 57.345 -0.543 0.000 1.233 290 W CB -0.100 29.169 29.460 -0.319 0.000 1.122 290 W HN 0.252 nan 8.180 nan 0.000 0.561 291 M N 0.089 119.583 119.600 -0.177 0.000 2.132 291 M HA -0.141 4.340 4.480 0.001 0.000 0.263 291 M C 1.935 178.175 176.300 -0.100 0.000 1.065 291 M CA 1.778 56.957 55.300 -0.201 0.000 1.122 291 M CB -1.487 30.904 32.600 -0.349 0.000 1.365 291 M HN 0.284 nan 8.290 nan 0.000 0.411 292 E N -1.468 118.681 120.200 -0.085 0.000 2.474 292 E HA 0.085 4.435 4.350 0.001 0.000 0.195 292 E C 0.330 176.894 176.600 -0.060 0.000 1.039 292 E CA -0.065 56.308 56.400 -0.044 0.000 0.881 292 E CB 0.184 29.878 29.700 -0.009 0.000 0.970 292 E HN 0.078 nan 8.360 nan 0.000 0.486 293 S N 1.242 116.860 115.700 -0.136 0.000 2.523 293 S HA 0.034 4.505 4.470 0.001 0.000 0.275 293 S C 0.752 175.315 174.600 -0.062 0.000 1.281 293 S CA -0.502 57.601 58.200 -0.161 0.000 1.050 293 S CB 1.046 63.944 63.200 -0.503 0.000 0.937 293 S HN 0.402 nan 8.310 nan 0.000 0.492 294 E N 3.085 123.269 120.200 -0.026 0.000 2.427 294 E HA 0.007 4.357 4.350 0.001 0.000 0.196 294 E C 0.943 177.568 176.600 0.042 0.000 1.028 294 E CA 0.275 56.681 56.400 0.010 0.000 0.864 294 E CB 0.026 29.732 29.700 0.010 0.000 0.813 294 E HN 0.547 nan 8.360 nan 0.000 0.514 295 E N 0.756 120.979 120.200 0.038 0.000 2.333 295 E HA -0.144 4.207 4.350 0.001 0.000 0.198 295 E C 1.781 178.532 176.600 0.251 0.000 1.007 295 E CA 0.361 56.831 56.400 0.117 0.000 0.845 295 E CB -0.043 29.696 29.700 0.065 0.000 0.766 295 E HN 0.308 nan 8.360 nan 0.000 0.507 296 L N 1.470 122.835 121.223 0.237 0.000 1.994 296 L HA -0.177 4.164 4.340 0.001 0.000 0.208 296 L C 1.193 178.129 176.870 0.110 0.000 1.071 296 L CA 2.038 57.015 54.840 0.229 0.000 0.745 296 L CB -0.483 41.671 42.059 0.158 0.000 0.892 296 L HN -0.082 nan 8.230 nan 0.000 0.431 297 D N -1.322 119.124 120.400 0.077 0.000 2.219 297 D HA -0.143 4.497 4.640 0.001 0.000 0.205 297 D C 2.196 178.532 176.300 0.061 0.000 0.970 297 D CA 0.734 54.765 54.000 0.052 0.000 0.851 297 D CB 0.037 40.859 40.800 0.037 0.000 0.943 297 D HN 0.155 nan 8.370 nan 0.000 0.488 298 R N 0.160 120.708 120.500 0.079 0.000 2.070 298 R HA -0.069 4.272 4.340 0.001 0.000 0.233 298 R C 2.142 178.490 176.300 0.081 0.000 1.137 298 R CA 0.674 56.821 56.100 0.078 0.000 0.945 298 R CB -0.725 29.629 30.300 0.091 0.000 0.845 298 R HN 0.040 nan 8.270 nan 0.000 0.430 299 V N 0.943 120.918 119.914 0.101 0.000 2.324 299 V HA -0.257 3.864 4.120 0.001 0.000 0.250 299 V C 2.147 178.272 176.094 0.050 0.000 1.060 299 V CA 1.799 64.142 62.300 0.073 0.000 1.042 299 V CB -0.452 31.394 31.823 0.038 0.000 0.650 299 V HN 0.320 nan 8.190 nan 0.000 0.450 300 L N -0.566 120.684 121.223 0.045 0.000 2.291 300 L HA -0.092 4.249 4.340 0.001 0.000 0.214 300 L C 2.205 179.119 176.870 0.073 0.000 1.120 300 L CA 0.965 55.836 54.840 0.052 0.000 0.799 300 L CB -0.566 41.510 42.059 0.028 0.000 0.925 300 L HN 0.368 nan 8.230 nan 0.000 0.446 301 D N 0.014 120.450 120.400 0.061 0.000 2.110 301 D HA -0.196 4.445 4.640 0.001 0.000 0.202 301 D C 1.954 178.287 176.300 0.055 0.000 0.975 301 D CA 1.020 55.053 54.000 0.056 0.000 0.839 301 D CB 0.010 40.837 40.800 0.046 0.000 0.996 301 D HN 0.295 nan 8.370 nan 0.000 0.464 302 E N 0.563 120.795 120.200 0.053 0.000 2.085 302 E HA -0.159 4.192 4.350 0.001 0.000 0.194 302 E C 2.070 178.699 176.600 0.047 0.000 0.994 302 E CA 1.398 57.825 56.400 0.046 0.000 0.801 302 E CB -0.255 29.473 29.700 0.047 0.000 0.743 302 E HN 0.242 nan 8.360 nan 0.000 0.453 303 G N 0.460 109.302 108.800 0.071 0.000 2.432 303 G HA2 -0.222 3.738 3.960 0.001 0.000 0.219 303 G HA3 -0.222 3.738 3.960 0.001 0.000 0.219 303 G C 1.621 176.573 174.900 0.086 0.000 1.135 303 G CA 0.836 45.998 45.100 0.103 0.000 0.767 303 G HN 0.415 nan 8.290 nan 0.000 0.550 304 A N 0.573 123.454 122.820 0.101 0.000 1.969 304 A HA 0.057 4.378 4.320 0.001 0.000 0.218 304 A C 2.155 179.731 177.584 -0.013 0.000 1.169 304 A CA 1.708 53.788 52.037 0.071 0.000 0.635 304 A CB -0.236 18.825 19.000 0.101 0.000 0.810 304 A HN 0.432 nan 8.150 nan 0.000 0.445 305 E N -0.020 120.183 120.200 0.006 0.000 2.016 305 E HA -0.145 4.206 4.350 0.001 0.000 0.190 305 E C 1.925 178.518 176.600 -0.012 0.000 0.985 305 E CA 1.067 57.466 56.400 -0.000 0.000 0.802 305 E CB -0.205 29.503 29.700 0.014 0.000 0.762 305 E HN 0.516 nan 8.360 nan 0.000 0.448 306 K N 0.384 120.783 120.400 -0.003 0.000 2.218 306 K HA -0.180 4.140 4.320 0.001 0.000 0.205 306 K C 1.981 178.600 176.600 0.031 0.000 1.046 306 K CA 1.160 57.459 56.287 0.021 0.000 0.933 306 K CB -0.082 32.432 32.500 0.024 0.000 0.728 306 K HN 0.060 nan 8.250 nan 0.000 0.454 307 A N 1.005 123.753 122.820 -0.120 0.000 1.911 307 A HA -0.090 4.231 4.320 0.001 0.000 0.212 307 A C 1.846 179.396 177.584 -0.058 0.000 1.189 307 A CA 1.147 53.074 52.037 -0.184 0.000 0.639 307 A CB -0.411 17.907 19.000 -1.137 0.000 0.839 307 A HN 0.260 nan 8.150 nan 0.000 0.449 308 N N 0.096 118.749 118.700 -0.079 0.000 2.244 308 N HA -0.182 4.558 4.740 0.001 0.000 0.183 308 N C 1.934 177.417 175.510 -0.045 0.000 1.016 308 N CA 1.405 54.431 53.050 -0.040 0.000 0.866 308 N CB -0.107 38.372 38.487 -0.012 0.000 0.980 308 N HN 0.420 nan 8.380 nan 0.000 0.430 309 R N 0.279 120.764 120.500 -0.026 0.000 2.189 309 R HA 0.029 4.369 4.340 0.001 0.000 0.218 309 R C 1.256 177.533 176.300 -0.039 0.000 1.074 309 R CA 1.015 57.101 56.100 -0.023 0.000 0.991 309 R CB -0.920 29.378 30.300 -0.003 0.000 0.883 309 R HN 0.187 nan 8.270 nan 0.000 0.457 310 V N 1.394 121.281 119.914 -0.045 0.000 2.492 310 V HA 0.066 4.187 4.120 0.001 0.000 0.241 310 V C 2.680 178.636 176.094 -0.230 0.000 1.041 310 V CA 1.351 63.599 62.300 -0.086 0.000 1.057 310 V CB -0.478 31.338 31.823 -0.012 0.000 0.711 310 V HN 0.440 nan 8.190 nan 0.000 0.468 311 A N -0.070 122.552 122.820 -0.330 0.000 1.908 311 A HA -0.211 4.109 4.320 0.001 0.000 0.218 311 A C 2.467 179.888 177.584 -0.272 0.000 1.181 311 A CA 2.409 54.164 52.037 -0.470 0.000 0.627 311 A CB -0.713 18.027 19.000 -0.434 0.000 0.818 311 A HN 0.500 nan 8.150 nan 0.000 0.445 312 S N -0.675 114.928 115.700 -0.162 0.000 2.356 312 S HA -0.192 4.278 4.470 0.001 0.000 0.223 312 S C 1.949 176.486 174.600 -0.105 0.000 1.032 312 S CA 1.519 59.654 58.200 -0.108 0.000 1.005 312 S CB -0.328 62.831 63.200 -0.067 0.000 0.867 312 S HN 0.786 nan 8.310 nan 0.000 0.449 313 E N 0.692 120.831 120.200 -0.103 0.000 2.097 313 E HA -0.237 4.113 4.350 0.001 0.000 0.196 313 E C 1.991 178.531 176.600 -0.101 0.000 1.000 313 E CA 1.365 57.713 56.400 -0.087 0.000 0.804 313 E CB -0.199 29.456 29.700 -0.075 0.000 0.740 313 E HN 0.349 nan 8.360 nan 0.000 0.454 314 M N -0.193 119.323 119.600 -0.140 0.000 2.175 314 M HA -0.067 4.413 4.480 0.001 0.000 0.264 314 M C 1.916 178.146 176.300 -0.117 0.000 1.063 314 M CA 1.120 56.339 55.300 -0.135 0.000 1.119 314 M CB 0.005 32.495 32.600 -0.185 0.000 1.377 314 M HN 0.108 nan 8.290 nan 0.000 0.415 315 V N -0.294 119.542 119.914 -0.129 0.000 2.295 315 V HA -0.260 3.861 4.120 0.001 0.000 0.246 315 V C 2.463 178.512 176.094 -0.076 0.000 1.049 315 V CA 2.051 64.289 62.300 -0.104 0.000 1.024 315 V CB -0.784 30.979 31.823 -0.100 0.000 0.648 315 V HN 0.428 nan 8.190 nan 0.000 0.447 316 R N 0.590 121.047 120.500 -0.071 0.000 2.096 316 R HA -0.175 4.166 4.340 0.001 0.000 0.240 316 R C 2.285 178.551 176.300 -0.056 0.000 1.139 316 R CA 1.768 57.835 56.100 -0.055 0.000 0.952 316 R CB -0.372 29.897 30.300 -0.051 0.000 0.854 316 R HN 0.477 nan 8.270 nan 0.000 0.436 317 K N -0.584 119.775 120.400 -0.068 0.000 2.148 317 K HA -0.107 4.213 4.320 0.001 0.000 0.204 317 K C 2.121 178.683 176.600 -0.064 0.000 1.050 317 K CA 1.660 57.904 56.287 -0.071 0.000 0.942 317 K CB -0.090 32.356 32.500 -0.090 0.000 0.724 317 K HN 0.264 nan 8.250 nan 0.000 0.446 318 M N 0.500 120.062 119.600 -0.063 0.000 2.132 318 M HA -0.160 4.320 4.480 0.001 0.000 0.263 318 M C 1.863 178.150 176.300 -0.022 0.000 1.065 318 M CA 1.648 56.935 55.300 -0.022 0.000 1.122 318 M CB -0.261 32.284 32.600 -0.092 0.000 1.365 318 M HN 0.127 nan 8.290 nan 0.000 0.411 319 E N -0.004 120.173 120.200 -0.038 0.000 2.051 319 E HA -0.254 4.097 4.350 0.001 0.000 0.192 319 E C 2.041 178.617 176.600 -0.040 0.000 0.991 319 E CA 1.182 57.563 56.400 -0.031 0.000 0.799 319 E CB -0.111 29.576 29.700 -0.022 0.000 0.748 319 E HN 0.324 nan 8.360 nan 0.000 0.449 320 Q N 0.709 120.485 119.800 -0.041 0.000 2.045 320 Q HA -0.220 4.121 4.340 0.001 0.000 0.206 320 Q C 2.044 178.013 176.000 -0.051 0.000 0.991 320 Q CA 2.161 57.941 55.803 -0.039 0.000 0.851 320 Q CB -0.566 28.148 28.738 -0.040 0.000 0.911 320 Q HN 0.302 nan 8.270 nan 0.000 0.418 321 A N -0.125 122.643 122.820 -0.086 0.000 1.892 321 A HA -0.233 4.088 4.320 0.001 0.000 0.218 321 A C 2.057 179.527 177.584 -0.190 0.000 1.188 321 A CA 2.185 54.135 52.037 -0.146 0.000 0.631 321 A CB -0.622 18.208 19.000 -0.283 0.000 0.822 321 A HN 0.527 nan 8.150 nan 0.000 0.447 322 M N -1.855 117.578 119.600 -0.279 0.000 2.447 322 M HA 0.180 4.661 4.480 0.001 0.000 0.264 322 M C 1.252 177.555 176.300 0.005 0.000 1.095 322 M CA 0.859 56.050 55.300 -0.182 0.000 1.125 322 M CB 0.014 32.505 32.600 -0.182 0.000 1.389 322 M HN 0.692 nan 8.290 nan 0.000 0.459 323 G N 2.319 111.115 108.800 -0.007 0.000 2.325 323 G HA2 -0.171 3.789 3.960 0.001 0.000 0.248 323 G HA3 -0.171 3.789 3.960 0.001 0.000 0.248 323 G C -0.432 174.479 174.900 0.018 0.000 1.108 323 G CA -0.466 44.643 45.100 0.015 0.000 0.881 323 G HN 0.338 nan 8.290 nan 0.000 0.494 324 L N -0.052 121.177 121.223 0.011 0.000 2.325 324 L HA 0.643 4.983 4.340 0.001 0.000 0.279 324 L C 1.670 178.545 176.870 0.008 0.000 1.054 324 L CA 0.334 55.185 54.840 0.019 0.000 0.804 324 L CB 1.260 43.335 42.059 0.026 0.000 1.200 324 L HN 1.027 nan 8.230 nan 0.000 0.436 325 G N 2.997 111.802 108.800 0.008 0.000 2.591 325 G HA2 -0.302 3.659 3.960 0.001 0.000 0.298 325 G HA3 -0.302 3.659 3.960 0.001 0.000 0.298 325 G C -0.048 174.852 174.900 -0.001 0.000 1.195 325 G CA 0.204 45.304 45.100 0.001 0.000 0.989 325 G HN 0.576 nan 8.290 nan 0.000 0.551 326 R N 0.000 120.497 120.500 -0.005 0.000 2.786 326 R HA 0.000 4.341 4.340 0.001 0.000 0.208 326 R CA 0.000 56.096 56.100 -0.006 0.000 0.921 326 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535