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 1bup_1_A DATA FIRST_RESID 4 DATA SEQUENCE GPAVGIDLGS TYSCVGVFQH GKVEIIANDQ GNRTTPSYVA FTDTERLIGD DATA SEQUENCE AAKNQVAMNP TNTVFDAKRL IGRRFDDAVV QSDMKHWPFM VVNDAGRPKV DATA SEQUENCE QVEYKGETKS FYPEEVSSMV LTKMKEIAEA YLGKTVTNAV VTVPAYFNDS DATA SEQUENCE QRQATKDAGT IAGLNVLRII NEPTAAAIAY GLDKKVGAER NVLIFDLGGG DATA SEQUENCE TFDVSILTIE DGIFEVKSTA GDTHLGGEDF DNRMVNHFIA EFKRKHKKDI DATA SEQUENCE SENKRAVRRL RTACERAKRT LSSSTQASIE IDSLYEGIDF YTSITRARFE DATA SEQUENCE ELNADLFRGT LDPVEKALRD AKLDKSQIHD IVLVGGSTRI PKIQKLLQDF DATA SEQUENCE FNGKELNKSI NPDEAVAYGA AVQAAILS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 4 G C 0.000 174.900 174.900 -0.000 0.000 0.946 4 G CA 0.000 45.101 45.100 0.001 0.000 0.502 5 P HA 0.591 nan 4.420 nan 0.000 0.271 5 P C -0.264 177.047 177.300 0.018 0.000 1.244 5 P CA 0.378 63.487 63.100 0.015 0.000 0.793 5 P CB 1.008 32.724 31.700 0.026 0.000 0.984 6 A N 0.407 123.238 122.820 0.020 0.000 2.295 6 A HA 0.590 4.909 4.320 -0.001 0.000 0.318 6 A C 0.151 177.747 177.584 0.020 0.000 1.134 6 A CA -0.512 51.532 52.037 0.013 0.000 0.827 6 A CB 0.813 19.814 19.000 0.002 0.000 1.136 6 A HN 0.498 nan 8.150 nan 0.000 0.493 7 V N -1.287 118.635 119.914 0.013 0.000 3.046 7 V HA 0.964 5.084 4.120 -0.001 0.000 0.316 7 V C 0.222 176.316 176.094 0.001 0.000 1.104 7 V CA -0.233 62.075 62.300 0.013 0.000 1.006 7 V CB 1.541 33.373 31.823 0.015 0.000 1.058 7 V HN 1.375 nan 8.190 nan 0.000 0.440 8 G N 1.503 110.301 108.800 -0.003 0.000 2.416 8 G HA2 0.738 4.697 3.960 -0.001 0.000 0.324 8 G HA3 0.738 4.697 3.960 -0.001 0.000 0.324 8 G C -1.090 173.806 174.900 -0.006 0.000 1.194 8 G CA -0.691 44.404 45.100 -0.008 0.000 0.922 8 G HN 0.795 nan 8.290 nan 0.000 0.467 9 I N 1.810 122.375 120.570 -0.008 0.000 2.447 9 I HA 0.203 4.372 4.170 -0.001 0.000 0.287 9 I C -1.214 174.898 176.117 -0.007 0.000 1.023 9 I CA -0.851 60.447 61.300 -0.004 0.000 1.083 9 I CB 2.479 40.478 38.000 -0.002 0.000 1.245 9 I HN 0.369 nan 8.210 nan 0.000 0.434 10 D N 7.105 127.506 120.400 0.002 0.000 2.380 10 D HA 0.200 4.839 4.640 -0.001 0.000 0.230 10 D C -0.845 175.460 176.300 0.009 0.000 1.154 10 D CA -0.352 53.647 54.000 -0.002 0.000 0.859 10 D CB 1.234 42.043 40.800 0.015 0.000 1.045 10 D HN 0.271 nan 8.370 nan 0.000 0.495 11 L N 5.015 126.234 121.223 -0.007 0.000 2.315 11 L HA 0.575 4.914 4.340 -0.001 0.000 0.278 11 L C 0.291 177.165 176.870 0.008 0.000 1.088 11 L CA -0.284 54.560 54.840 0.007 0.000 0.899 11 L CB 0.545 42.607 42.059 0.004 0.000 1.277 11 L HN 0.379 nan 8.230 nan 0.000 0.431 12 G N 1.881 110.705 108.800 0.039 0.000 2.504 12 G HA2 0.352 4.311 3.960 -0.001 0.000 0.288 12 G HA3 0.352 4.311 3.960 -0.001 0.000 0.288 12 G C 0.586 175.528 174.900 0.069 0.000 1.182 12 G CA -0.067 45.065 45.100 0.053 0.000 0.894 12 G HN 0.589 nan 8.290 nan 0.000 0.521 13 S N -0.625 115.125 115.700 0.083 0.000 2.370 13 S HA -0.179 4.290 4.470 -0.001 0.000 0.226 13 S C 2.457 177.126 174.600 0.114 0.000 1.033 13 S CA 2.147 60.414 58.200 0.112 0.000 1.011 13 S CB -0.156 63.124 63.200 0.133 0.000 0.852 13 S HN 0.922 nan 8.310 nan 0.000 0.457 14 T N -3.008 111.615 114.554 0.115 0.000 2.987 14 T HA 0.315 4.664 4.350 -0.001 0.000 0.248 14 T C -0.056 174.546 174.700 -0.164 0.000 0.997 14 T CA -0.236 61.895 62.100 0.051 0.000 1.013 14 T CB 0.022 68.949 68.868 0.097 0.000 1.077 14 T HN 0.223 nan 8.240 nan 0.000 0.483 15 Y N 0.997 121.360 120.300 0.105 0.000 2.477 15 Y HA 0.721 5.270 4.550 -0.002 0.000 0.347 15 Y C -0.162 175.769 175.900 0.052 0.000 0.981 15 Y CA -0.979 57.166 58.100 0.075 0.000 1.033 15 Y CB 2.668 41.158 38.460 0.051 0.000 1.245 15 Y HN 0.045 nan 8.280 nan 0.000 0.455 16 S N 1.023 116.840 115.700 0.195 0.000 2.621 16 S HA 0.737 5.206 4.470 -0.001 0.000 0.302 16 S C -1.368 173.292 174.600 0.100 0.000 1.093 16 S CA -0.649 57.618 58.200 0.111 0.000 1.017 16 S CB 1.884 65.123 63.200 0.065 0.000 1.077 16 S HN 0.735 nan 8.310 nan 0.000 0.517 17 C N 1.909 121.244 119.300 0.058 0.000 2.985 17 C HA 0.810 5.269 4.460 -0.001 0.000 0.332 17 C C -1.047 173.951 174.990 0.014 0.000 1.164 17 C CA -0.311 58.728 59.018 0.036 0.000 1.347 17 C CB 0.632 28.394 27.740 0.037 0.000 1.764 17 C HN 0.750 nan 8.230 nan 0.000 0.489 18 V N 5.134 125.045 119.914 -0.005 0.000 2.656 18 V HA 0.984 5.103 4.120 -0.001 0.000 0.307 18 V C 0.104 176.171 176.094 -0.045 0.000 1.051 18 V CA 0.837 63.127 62.300 -0.016 0.000 0.893 18 V CB 1.808 33.624 31.823 -0.011 0.000 0.999 18 V HN 1.362 nan 8.190 nan 0.000 0.426 19 G N 3.333 112.107 108.800 -0.043 0.000 2.605 19 G HA2 0.705 4.664 3.960 -0.001 0.000 0.296 19 G HA3 0.705 4.664 3.960 -0.001 0.000 0.296 19 G C -1.797 173.073 174.900 -0.050 0.000 1.304 19 G CA -0.509 44.543 45.100 -0.080 0.000 0.941 19 G HN 1.222 nan 8.290 nan 0.000 0.475 20 V N 0.671 120.550 119.914 -0.059 0.000 2.760 20 V HA 0.717 4.836 4.120 -0.001 0.000 0.309 20 V C -1.701 174.403 176.094 0.018 0.000 1.077 20 V CA -1.053 61.255 62.300 0.012 0.000 0.910 20 V CB 1.698 33.556 31.823 0.059 0.000 1.008 20 V HN 0.732 nan 8.190 nan 0.000 0.424 21 F N 6.357 126.253 119.950 -0.091 0.000 2.391 21 F HA 0.681 5.207 4.527 -0.001 0.000 0.359 21 F C 0.068 175.825 175.800 -0.071 0.000 1.122 21 F CA 0.252 58.191 58.000 -0.100 0.000 1.120 21 F CB 0.848 39.792 39.000 -0.093 0.000 1.142 21 F HN 0.584 nan 8.300 nan 0.000 0.483 22 Q N 4.343 123.879 119.800 -0.440 0.000 2.377 22 Q HA 0.229 4.568 4.340 -0.001 0.000 0.279 22 Q C -0.908 174.837 176.000 -0.426 0.000 1.049 22 Q CA -1.164 54.432 55.803 -0.345 0.000 0.825 22 Q CB 2.219 30.857 28.738 -0.167 0.000 1.401 22 Q HN 0.836 nan 8.270 nan 0.000 0.404 23 H N 0.523 119.439 119.070 -0.257 0.000 2.655 23 H HA -0.225 4.331 4.556 -0.001 0.000 0.313 23 H C 0.990 176.126 175.328 -0.319 0.000 1.141 23 H CA 0.996 56.919 56.048 -0.208 0.000 1.138 23 H CB -1.255 28.424 29.762 -0.139 0.000 1.446 23 H HN 1.130 nan 8.280 nan 0.000 0.415 24 G N -0.234 108.284 108.800 -0.471 0.000 2.180 24 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.263 24 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.263 24 G C 0.144 174.671 174.900 -0.622 0.000 0.989 24 G CA 0.943 45.764 45.100 -0.464 0.000 0.692 24 G HN 0.583 nan 8.290 nan 0.000 0.526 25 K N -0.740 119.146 120.400 -0.857 0.000 2.422 25 K HA 0.613 4.932 4.320 -0.001 0.000 0.251 25 K C -0.347 175.928 176.600 -0.541 0.000 0.933 25 K CA -0.982 55.019 56.287 -0.476 0.000 0.798 25 K CB 3.007 35.366 32.500 -0.234 0.000 1.238 25 K HN 0.002 nan 8.250 nan 0.000 0.428 26 V N 2.278 121.952 119.914 -0.399 0.000 2.432 26 V HA 0.153 4.272 4.120 -0.001 0.000 0.275 26 V C -0.224 175.651 176.094 -0.365 0.000 1.043 26 V CA -0.333 61.696 62.300 -0.452 0.000 0.925 26 V CB 1.142 32.338 31.823 -1.046 0.000 0.985 26 V HN 0.695 nan 8.190 nan 0.000 0.466 27 E N 5.449 125.495 120.200 -0.256 0.000 2.113 27 E HA 0.362 4.712 4.350 -0.001 0.000 0.273 27 E C -0.821 175.626 176.600 -0.255 0.000 0.924 27 E CA -0.481 55.782 56.400 -0.229 0.000 0.764 27 E CB 0.823 30.400 29.700 -0.205 0.000 1.104 27 E HN 0.439 nan 8.360 nan 0.000 0.406 28 I N 6.323 126.768 120.570 -0.209 0.000 2.352 28 I HA 0.189 4.358 4.170 -0.001 0.000 0.290 28 I C 0.281 176.261 176.117 -0.229 0.000 1.036 28 I CA -0.405 60.798 61.300 -0.162 0.000 1.336 28 I CB 0.379 38.337 38.000 -0.070 0.000 1.407 28 I HN 0.650 nan 8.210 nan 0.000 0.497 29 I N 5.792 126.212 120.570 -0.250 0.000 2.352 29 I HA 0.262 4.431 4.170 -0.001 0.000 0.290 29 I C 0.839 176.857 176.117 -0.165 0.000 1.036 29 I CA -0.355 60.755 61.300 -0.317 0.000 1.336 29 I CB 1.099 38.920 38.000 -0.298 0.000 1.407 29 I HN 0.604 nan 8.210 nan 0.000 0.497 30 A N 5.918 128.651 122.820 -0.145 0.000 2.371 30 A HA 0.349 4.668 4.320 -0.001 0.000 0.257 30 A C 0.163 177.729 177.584 -0.030 0.000 1.089 30 A CA -0.584 51.414 52.037 -0.066 0.000 0.794 30 A CB 0.228 19.200 19.000 -0.048 0.000 1.029 30 A HN 0.851 nan 8.150 nan 0.000 0.488 31 N N 0.812 119.505 118.700 -0.012 0.000 2.381 31 N HA 0.116 4.855 4.740 -0.001 0.000 0.289 31 N C -0.045 175.470 175.510 0.009 0.000 1.288 31 N CA -0.129 52.923 53.050 0.003 0.000 0.960 31 N CB -0.007 38.484 38.487 0.008 0.000 1.116 31 N HN 0.446 nan 8.380 nan 0.000 0.557 32 D N -1.321 119.085 120.400 0.010 0.000 2.263 32 D HA -0.101 4.538 4.640 -0.001 0.000 0.208 32 D C 0.762 177.065 176.300 0.006 0.000 0.971 32 D CA 1.309 55.315 54.000 0.010 0.000 0.867 32 D CB -0.156 40.648 40.800 0.006 0.000 0.929 32 D HN 0.520 nan 8.370 nan 0.000 0.492 33 Q N -0.930 118.872 119.800 0.003 0.000 2.280 33 Q HA 0.365 4.705 4.340 -0.001 0.000 0.201 33 Q C 1.220 177.219 176.000 -0.001 0.000 0.890 33 Q CA 0.407 56.211 55.803 0.000 0.000 0.947 33 Q CB 0.669 29.407 28.738 -0.001 0.000 1.081 33 Q HN 0.212 nan 8.270 nan 0.000 0.502 34 G N 0.472 109.271 108.800 -0.001 0.000 2.148 34 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.254 34 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.254 34 G C -0.270 174.622 174.900 -0.014 0.000 0.981 34 G CA -0.120 44.977 45.100 -0.006 0.000 0.670 34 G HN 0.287 nan 8.290 nan 0.000 0.528 35 N N -0.100 118.594 118.700 -0.010 0.000 2.455 35 N HA 0.402 5.141 4.740 -0.001 0.000 0.280 35 N C 1.280 176.779 175.510 -0.019 0.000 1.055 35 N CA -0.452 52.590 53.050 -0.014 0.000 0.961 35 N CB 1.000 39.489 38.487 0.003 0.000 1.121 35 N HN 0.312 nan 8.380 nan 0.000 0.476 36 R N -0.250 120.229 120.500 -0.035 0.000 2.307 36 R HA 0.007 4.346 4.340 -0.001 0.000 0.199 36 R C 0.457 176.742 176.300 -0.024 0.000 1.000 36 R CA 0.633 56.709 56.100 -0.040 0.000 1.023 36 R CB 0.050 30.322 30.300 -0.047 0.000 0.908 36 R HN 0.646 nan 8.270 nan 0.000 0.473 37 T N -3.222 111.325 114.554 -0.012 0.000 2.896 37 T HA 0.469 4.818 4.350 -0.001 0.000 0.297 37 T C -0.385 174.400 174.700 0.141 0.000 1.108 37 T CA -0.787 61.341 62.100 0.045 0.000 1.004 37 T CB 2.750 71.596 68.868 -0.037 0.000 1.159 37 T HN -0.242 nan 8.240 nan 0.000 0.499 38 T N 3.282 117.971 114.554 0.225 0.000 2.881 38 T HA 0.573 4.922 4.350 -0.001 0.000 0.290 38 T C -2.874 171.937 174.700 0.184 0.000 1.000 38 T CA -1.162 61.050 62.100 0.188 0.000 0.978 38 T CB 1.689 70.607 68.868 0.083 0.000 0.997 38 T HN 0.439 nan 8.240 nan 0.000 0.443 39 P HA 0.120 nan 4.420 nan 0.000 0.265 39 P C -0.306 177.008 177.300 0.023 0.000 1.193 39 P CA -0.071 62.895 63.100 -0.222 0.000 0.765 39 P CB 0.325 31.820 31.700 -0.342 0.000 0.823 40 S N 2.489 118.237 115.700 0.080 0.000 3.983 40 S HA 0.214 4.683 4.470 -0.001 0.000 0.194 40 S C -0.526 174.144 174.600 0.118 0.000 1.464 40 S CA 0.101 58.351 58.200 0.083 0.000 1.021 40 S CB -1.147 62.076 63.200 0.038 0.000 1.424 40 S HN 0.306 nan 8.310 nan 0.000 0.473 41 Y N -0.067 120.178 120.300 -0.091 0.000 2.499 41 Y HA 0.633 5.182 4.550 -0.001 0.000 0.347 41 Y C -0.060 175.761 175.900 -0.132 0.000 0.987 41 Y CA -1.196 56.860 58.100 -0.074 0.000 1.044 41 Y CB 1.583 40.003 38.460 -0.067 0.000 1.245 41 Y HN 0.012 nan 8.280 nan 0.000 0.461 42 V N 2.053 121.923 119.914 -0.073 0.000 2.760 42 V HA 0.907 5.026 4.120 -0.001 0.000 0.309 42 V C -0.773 175.141 176.094 -0.300 0.000 1.077 42 V CA -0.941 61.209 62.300 -0.250 0.000 0.910 42 V CB 1.696 33.299 31.823 -0.367 0.000 1.008 42 V HN 0.871 nan 8.190 nan 0.000 0.424 43 A N 3.724 126.290 122.820 -0.423 0.000 2.454 43 A HA 0.990 5.309 4.320 -0.001 0.000 0.302 43 A C -1.540 175.709 177.584 -0.558 0.000 1.079 43 A CA -0.431 51.427 52.037 -0.297 0.000 0.731 43 A CB 1.446 20.410 19.000 -0.059 0.000 1.299 43 A HN 0.615 nan 8.150 nan 0.000 0.413 44 F N 0.658 120.635 119.950 0.044 0.000 2.507 44 F HA 0.664 5.189 4.527 -0.003 0.000 0.325 44 F C 0.884 176.796 175.800 0.186 0.000 1.116 44 F CA -0.070 58.017 58.000 0.145 0.000 0.930 44 F CB 2.774 41.874 39.000 0.168 0.000 1.146 44 F HN 0.760 nan 8.300 nan 0.000 0.447 45 T N -2.727 112.054 114.554 0.378 0.000 2.773 45 T HA 0.314 4.663 4.350 -0.001 0.000 0.278 45 T C 0.360 175.134 174.700 0.122 0.000 1.011 45 T CA -0.710 61.515 62.100 0.208 0.000 1.014 45 T CB 1.411 70.356 68.868 0.127 0.000 1.293 45 T HN 0.337 nan 8.240 nan 0.000 0.554 46 D N 0.732 121.156 120.400 0.041 0.000 2.309 46 D HA 0.020 4.659 4.640 -0.001 0.000 0.212 46 D C 1.823 178.060 176.300 -0.105 0.000 0.968 46 D CA 2.002 55.976 54.000 -0.044 0.000 0.882 46 D CB -0.093 40.696 40.800 -0.019 0.000 0.918 46 D HN 0.830 nan 8.370 nan 0.000 0.503 47 T N -3.691 110.843 114.554 -0.033 0.000 3.009 47 T HA 0.182 4.531 4.350 -0.001 0.000 0.267 47 T C 0.380 175.138 174.700 0.097 0.000 0.942 47 T CA -0.466 61.622 62.100 -0.021 0.000 0.883 47 T CB 0.838 69.710 68.868 0.006 0.000 1.192 47 T HN 0.249 nan 8.240 nan 0.000 0.524 48 E N 0.224 120.560 120.200 0.227 0.000 2.437 48 E HA 0.525 4.874 4.350 -0.001 0.000 0.280 48 E C -1.460 175.317 176.600 0.295 0.000 1.044 48 E CA -1.351 55.228 56.400 0.298 0.000 0.826 48 E CB 1.569 31.340 29.700 0.118 0.000 1.358 48 E HN 0.125 nan 8.360 nan 0.000 0.459 49 R N 1.461 121.994 120.500 0.055 0.000 2.387 49 R HA 0.510 4.850 4.340 -0.001 0.000 0.314 49 R C -1.257 174.910 176.300 -0.221 0.000 0.958 49 R CA -0.520 55.426 56.100 -0.258 0.000 0.846 49 R CB 0.816 30.875 30.300 -0.403 0.000 1.147 49 R HN 0.554 nan 8.270 nan 0.000 0.447 50 L N 5.824 126.881 121.223 -0.277 0.000 2.346 50 L HA 0.613 4.952 4.340 -0.001 0.000 0.274 50 L C -0.481 176.262 176.870 -0.212 0.000 1.007 50 L CA -0.962 53.772 54.840 -0.177 0.000 0.818 50 L CB 2.054 44.048 42.059 -0.107 0.000 1.284 50 L HN 0.574 nan 8.230 nan 0.000 0.424 51 I N 0.929 121.415 120.570 -0.140 0.000 2.647 51 I HA 0.684 4.853 4.170 -0.001 0.000 0.295 51 I C 0.654 176.735 176.117 -0.060 0.000 1.078 51 I CA -0.346 60.883 61.300 -0.118 0.000 1.048 51 I CB 1.969 39.894 38.000 -0.124 0.000 1.239 51 I HN 0.802 nan 8.210 nan 0.000 0.421 52 G N 4.145 112.929 108.800 -0.027 0.000 2.527 52 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.268 52 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.268 52 G C 0.483 175.357 174.900 -0.044 0.000 1.175 52 G CA 0.461 45.551 45.100 -0.016 0.000 0.962 52 G HN 0.605 nan 8.290 nan 0.000 0.560 53 D N 0.732 121.111 120.400 -0.035 0.000 2.133 53 D HA -0.048 4.591 4.640 -0.001 0.000 0.195 53 D C 2.824 179.089 176.300 -0.058 0.000 0.997 53 D CA 2.416 56.387 54.000 -0.048 0.000 0.840 53 D CB -0.757 40.032 40.800 -0.019 0.000 0.947 53 D HN 0.859 nan 8.370 nan 0.000 0.452 54 A N 0.930 123.724 122.820 -0.044 0.000 1.940 54 A HA -0.070 4.249 4.320 -0.001 0.000 0.219 54 A C 2.301 179.859 177.584 -0.044 0.000 1.176 54 A CA 2.245 54.258 52.037 -0.040 0.000 0.631 54 A CB -0.485 18.493 19.000 -0.037 0.000 0.814 54 A HN 0.266 nan 8.150 nan 0.000 0.446 55 A N -0.537 122.255 122.820 -0.047 0.000 1.898 55 A HA -0.035 4.284 4.320 -0.001 0.000 0.214 55 A C 2.097 179.666 177.584 -0.025 0.000 1.183 55 A CA 1.682 53.708 52.037 -0.019 0.000 0.622 55 A CB -0.356 18.649 19.000 0.008 0.000 0.824 55 A HN 0.492 nan 8.150 nan 0.000 0.444 56 K N -0.125 120.182 120.400 -0.156 0.000 2.211 56 K HA -0.102 4.217 4.320 -0.001 0.000 0.203 56 K C 1.043 177.527 176.600 -0.194 0.000 1.050 56 K CA 1.192 57.257 56.287 -0.369 0.000 0.945 56 K CB -0.111 31.968 32.500 -0.701 0.000 0.732 56 K HN 0.361 nan 8.250 nan 0.000 0.451 57 N N 1.215 119.847 118.700 -0.113 0.000 2.520 57 N HA -0.130 4.609 4.740 -0.001 0.000 0.185 57 N C 0.701 176.191 175.510 -0.032 0.000 1.068 57 N CA 0.896 53.906 53.050 -0.066 0.000 0.911 57 N CB 0.274 38.735 38.487 -0.045 0.000 0.961 57 N HN 0.464 nan 8.380 nan 0.000 0.446 58 Q N -1.354 118.437 119.800 -0.015 0.000 2.139 58 Q HA 0.255 4.594 4.340 -0.001 0.000 0.219 58 Q C 1.165 177.194 176.000 0.048 0.000 0.805 58 Q CA -0.105 55.709 55.803 0.017 0.000 1.024 58 Q CB -0.249 28.504 28.738 0.024 0.000 1.163 58 Q HN -0.053 nan 8.270 nan 0.000 0.485 59 V N 0.572 120.516 119.914 0.049 0.000 2.469 59 V HA -0.229 3.890 4.120 -0.001 0.000 0.251 59 V C 2.081 178.234 176.094 0.099 0.000 1.064 59 V CA 2.188 64.555 62.300 0.111 0.000 1.066 59 V CB -0.552 31.347 31.823 0.126 0.000 0.667 59 V HN 0.569 nan 8.190 nan 0.000 0.461 60 A N 0.626 123.480 122.820 0.057 0.000 1.978 60 A HA -0.225 4.095 4.320 -0.001 0.000 0.220 60 A C 2.180 179.802 177.584 0.064 0.000 1.170 60 A CA 2.393 54.463 52.037 0.054 0.000 0.636 60 A CB -0.438 18.581 19.000 0.031 0.000 0.810 60 A HN 0.790 nan 8.150 nan 0.000 0.448 61 M N -3.388 116.250 119.600 0.063 0.000 2.414 61 M HA 0.302 4.781 4.480 -0.001 0.000 0.251 61 M C 0.512 176.861 176.300 0.081 0.000 1.116 61 M CA 0.948 56.286 55.300 0.064 0.000 1.056 61 M CB 0.104 32.733 32.600 0.049 0.000 1.388 61 M HN 0.230 nan 8.290 nan 0.000 0.487 62 N N 1.772 120.534 118.700 0.103 0.000 2.646 62 N HA 0.274 5.013 4.740 -0.001 0.000 0.303 62 N C -2.066 173.544 175.510 0.168 0.000 1.921 62 N CA -1.790 51.334 53.050 0.125 0.000 0.872 62 N CB 0.575 39.133 38.487 0.119 0.000 1.327 62 N HN 0.005 nan 8.380 nan 0.000 0.492 63 P HA -0.171 nan 4.420 nan 0.000 0.216 63 P C 1.136 178.598 177.300 0.269 0.000 1.150 63 P CA 1.466 64.705 63.100 0.233 0.000 0.837 63 P CB 0.015 31.832 31.700 0.195 0.000 0.786 64 T N -4.092 110.591 114.554 0.213 0.000 3.055 64 T HA 0.038 4.388 4.350 -0.001 0.000 0.265 64 T C 1.308 176.153 174.700 0.242 0.000 1.111 64 T CA 0.638 62.872 62.100 0.223 0.000 1.118 64 T CB -0.718 68.245 68.868 0.158 0.000 0.909 64 T HN -0.008 nan 8.240 nan 0.000 0.501 65 N N 0.942 119.779 118.700 0.229 0.000 2.235 65 N HA 0.154 4.893 4.740 -0.001 0.000 0.231 65 N C -0.749 174.922 175.510 0.268 0.000 1.177 65 N CA -0.018 53.181 53.050 0.249 0.000 0.874 65 N CB 1.273 39.914 38.487 0.258 0.000 1.097 65 N HN 0.325 nan 8.380 nan 0.000 0.518 66 T N 1.149 115.844 114.554 0.235 0.000 2.788 66 T HA 0.369 4.718 4.350 -0.001 0.000 0.296 66 T C 0.216 174.985 174.700 0.115 0.000 1.009 66 T CA -0.338 61.883 62.100 0.202 0.000 0.949 66 T CB 2.003 71.039 68.868 0.281 0.000 0.946 66 T HN -0.254 nan 8.240 nan 0.000 0.453 67 V N 5.765 125.587 119.914 -0.153 0.000 2.481 67 V HA 0.779 4.898 4.120 -0.001 0.000 0.286 67 V C -0.301 175.465 176.094 -0.547 0.000 1.042 67 V CA -0.685 61.208 62.300 -0.678 0.000 0.928 67 V CB 0.487 31.893 31.823 -0.694 0.000 0.986 67 V HN 0.862 nan 8.190 nan 0.000 0.462 68 F N 0.212 119.714 119.950 -0.748 0.000 2.754 68 F HA 0.714 5.240 4.527 -0.001 0.000 0.320 68 F C 0.054 175.583 175.800 -0.451 0.000 1.156 68 F CA -1.328 56.231 58.000 -0.735 0.000 0.950 68 F CB 1.004 39.297 39.000 -1.178 0.000 1.388 68 F HN 0.404 nan 8.300 nan 0.000 0.485 69 D N -0.245 120.094 120.400 -0.101 0.000 3.012 69 D HA -0.202 4.438 4.640 -0.001 0.000 0.222 69 D C 1.343 177.549 176.300 -0.157 0.000 1.167 69 D CA 1.039 55.029 54.000 -0.017 0.000 0.854 69 D CB -1.173 39.723 40.800 0.160 0.000 1.107 69 D HN 0.928 nan 8.370 nan 0.000 0.421 70 A N 0.171 122.861 122.820 -0.216 0.000 2.019 70 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 70 A C 2.053 179.637 177.584 0.000 0.000 1.164 70 A CA 2.002 53.939 52.037 -0.166 0.000 0.644 70 A CB -0.263 18.642 19.000 -0.160 0.000 0.805 70 A HN 0.322 nan 8.150 nan 0.000 0.449 71 K N -0.322 120.121 120.400 0.071 0.000 2.360 71 K HA -0.085 4.234 4.320 -0.001 0.000 0.201 71 K C 1.914 178.664 176.600 0.251 0.000 1.046 71 K CA 1.002 57.400 56.287 0.186 0.000 0.945 71 K CB -0.103 32.514 32.500 0.196 0.000 0.750 71 K HN 0.482 nan 8.250 nan 0.000 0.464 72 R N -0.291 120.354 120.500 0.242 0.000 2.240 72 R HA 0.060 4.399 4.340 -0.001 0.000 0.203 72 R C 1.707 178.166 176.300 0.266 0.000 1.011 72 R CA 0.505 56.792 56.100 0.311 0.000 1.007 72 R CB 0.180 30.775 30.300 0.491 0.000 0.911 72 R HN 0.203 nan 8.270 nan 0.000 0.468 73 L N 0.016 121.357 121.223 0.196 0.000 2.470 73 L HA 0.225 4.564 4.340 -0.001 0.000 0.219 73 L C 1.029 177.946 176.870 0.078 0.000 1.071 73 L CA -0.284 54.651 54.840 0.157 0.000 0.850 73 L CB 0.310 42.451 42.059 0.136 0.000 1.040 73 L HN 0.094 nan 8.230 nan 0.000 0.475 74 I N 1.463 122.064 120.570 0.052 0.000 2.821 74 I HA -0.052 4.117 4.170 -0.001 0.000 0.294 74 I C 1.350 177.418 176.117 -0.081 0.000 1.210 74 I CA 1.198 62.505 61.300 0.012 0.000 1.430 74 I CB 0.423 38.456 38.000 0.054 0.000 1.356 74 I HN 0.438 nan 8.210 nan 0.000 0.563 75 G N 5.816 114.587 108.800 -0.049 0.000 2.162 75 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.260 75 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.260 75 G C 0.415 175.276 174.900 -0.065 0.000 0.976 75 G CA 0.103 45.154 45.100 -0.082 0.000 0.655 75 G HN 0.642 nan 8.290 nan 0.000 0.533 76 R N -0.147 120.339 120.500 -0.023 0.000 2.674 76 R HA 0.794 5.133 4.340 -0.001 0.000 0.266 76 R C 0.620 176.952 176.300 0.054 0.000 1.016 76 R CA -0.104 55.999 56.100 0.004 0.000 1.062 76 R CB 0.638 30.949 30.300 0.018 0.000 1.142 76 R HN 0.437 nan 8.270 nan 0.000 0.517 77 R N 0.898 121.431 120.500 0.055 0.000 2.500 77 R HA 0.139 4.478 4.340 -0.001 0.000 0.277 77 R C 0.511 176.895 176.300 0.140 0.000 1.026 77 R CA -0.341 55.818 56.100 0.099 0.000 1.058 77 R CB -0.236 30.108 30.300 0.072 0.000 1.078 77 R HN 0.814 nan 8.270 nan 0.000 0.509 78 F N 0.842 120.820 119.950 0.046 0.000 2.161 78 F HA -0.134 4.392 4.527 -0.002 0.000 0.300 78 F C 0.755 176.577 175.800 0.037 0.000 1.089 78 F CA 2.180 60.210 58.000 0.051 0.000 1.282 78 F CB 0.475 39.503 39.000 0.046 0.000 1.010 78 F HN 0.690 nan 8.300 nan 0.000 0.485 79 D N 0.290 120.738 120.400 0.081 0.000 2.336 79 D HA -0.058 4.581 4.640 -0.001 0.000 0.229 79 D C 0.140 176.403 176.300 -0.062 0.000 1.061 79 D CA 0.329 54.318 54.000 -0.020 0.000 0.875 79 D CB -0.773 40.073 40.800 0.076 0.000 0.904 79 D HN 0.299 nan 8.370 nan 0.000 0.525 80 D N 0.295 120.659 120.400 -0.059 0.000 2.425 80 D HA 0.070 4.709 4.640 -0.001 0.000 0.247 80 D C 1.255 177.506 176.300 -0.081 0.000 1.147 80 D CA -0.098 53.874 54.000 -0.046 0.000 0.879 80 D CB 1.371 42.159 40.800 -0.020 0.000 1.179 80 D HN -0.003 nan 8.370 nan 0.000 0.456 81 A N 3.780 126.564 122.820 -0.061 0.000 1.948 81 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 81 A C 2.400 179.938 177.584 -0.076 0.000 1.177 81 A CA 1.558 53.552 52.037 -0.072 0.000 0.636 81 A CB -0.608 18.362 19.000 -0.049 0.000 0.815 81 A HN 0.542 nan 8.150 nan 0.000 0.449 82 V N -0.404 119.484 119.914 -0.044 0.000 2.287 82 V HA -0.261 3.858 4.120 -0.001 0.000 0.248 82 V C 2.591 178.656 176.094 -0.049 0.000 1.053 82 V CA 2.118 64.408 62.300 -0.018 0.000 1.027 82 V CB -0.765 31.074 31.823 0.026 0.000 0.646 82 V HN 0.405 nan 8.190 nan 0.000 0.447 83 V N -0.593 119.287 119.914 -0.057 0.000 2.295 83 V HA -0.252 3.868 4.120 -0.001 0.000 0.246 83 V C 2.565 178.543 176.094 -0.194 0.000 1.049 83 V CA 1.756 64.014 62.300 -0.070 0.000 1.024 83 V CB -0.722 31.056 31.823 -0.075 0.000 0.648 83 V HN 0.509 nan 8.190 nan 0.000 0.447 84 Q N -0.388 119.266 119.800 -0.244 0.000 2.170 84 Q HA -0.163 4.176 4.340 -0.001 0.000 0.203 84 Q C 2.548 178.402 176.000 -0.244 0.000 0.976 84 Q CA 1.967 57.607 55.803 -0.272 0.000 0.858 84 Q CB -0.654 27.939 28.738 -0.241 0.000 0.907 84 Q HN 0.631 nan 8.270 nan 0.000 0.433 85 S N 0.658 116.231 115.700 -0.213 0.000 2.357 85 S HA -0.114 4.355 4.470 -0.001 0.000 0.221 85 S C 1.319 175.727 174.600 -0.320 0.000 1.031 85 S CA 1.003 59.070 58.200 -0.222 0.000 0.982 85 S CB 0.018 63.129 63.200 -0.148 0.000 0.853 85 S HN 0.223 nan 8.310 nan 0.000 0.458 86 D N 1.216 121.388 120.400 -0.379 0.000 2.144 86 D HA -0.064 4.575 4.640 -0.001 0.000 0.199 86 D C 1.913 177.530 176.300 -1.138 0.000 0.984 86 D CA 1.020 54.579 54.000 -0.736 0.000 0.834 86 D CB -0.369 39.901 40.800 -0.884 0.000 0.955 86 D HN 0.450 nan 8.370 nan 0.000 0.465 87 M N 0.287 119.455 119.600 -0.720 0.000 2.195 87 M HA -0.177 4.302 4.480 -0.001 0.000 0.260 87 M C 1.847 177.923 176.300 -0.374 0.000 1.066 87 M CA 1.370 56.439 55.300 -0.386 0.000 1.089 87 M CB -0.131 32.392 32.600 -0.127 0.000 1.377 87 M HN -0.081 nan 8.290 nan 0.000 0.411 88 K N -0.898 119.216 120.400 -0.476 0.000 2.362 88 K HA -0.114 4.206 4.320 -0.001 0.000 0.200 88 K C 1.285 177.532 176.600 -0.587 0.000 1.046 88 K CA 0.704 56.688 56.287 -0.504 0.000 0.952 88 K CB -0.106 32.038 32.500 -0.594 0.000 0.753 88 K HN 0.509 nan 8.250 nan 0.000 0.466 89 H N -1.618 117.234 119.070 -0.362 0.000 2.622 89 H HA 0.072 4.627 4.556 -0.002 0.000 0.269 89 H C 0.071 175.297 175.328 -0.169 0.000 0.977 89 H CA -0.007 55.878 56.048 -0.271 0.000 1.179 89 H CB 0.329 29.908 29.762 -0.305 0.000 1.458 89 H HN 0.083 nan 8.280 nan 0.000 0.531 90 W N 3.168 124.352 121.300 -0.195 0.000 2.376 90 W HA 0.225 4.885 4.660 -0.001 0.000 0.322 90 W C -1.374 174.892 176.519 -0.423 0.000 1.160 90 W CA -2.519 54.532 57.345 -0.490 0.000 1.218 90 W CB 0.527 29.214 29.460 -1.288 0.000 1.205 90 W HN 0.004 nan 8.180 nan 0.000 0.559 91 P HA -0.059 nan 4.420 nan 0.000 0.231 91 P C 0.059 177.403 177.300 0.075 0.000 1.168 91 P CA 0.690 63.837 63.100 0.078 0.000 0.779 91 P CB 0.147 31.987 31.700 0.233 0.000 0.844 92 F N -1.133 118.885 119.950 0.113 0.000 2.403 92 F HA 0.622 5.149 4.527 -0.001 0.000 0.326 92 F C 0.456 176.297 175.800 0.069 0.000 1.081 92 F CA -2.167 55.861 58.000 0.046 0.000 1.041 92 F CB 0.173 39.139 39.000 -0.057 0.000 1.234 92 F HN -0.352 nan 8.300 nan 0.000 0.503 93 M N 2.322 122.098 119.600 0.293 0.000 2.216 93 M HA 0.553 5.032 4.480 -0.001 0.000 0.356 93 M C -1.505 174.955 176.300 0.266 0.000 1.205 93 M CA -0.551 54.871 55.300 0.204 0.000 1.122 93 M CB 1.232 33.906 32.600 0.125 0.000 1.571 93 M HN 0.558 nan 8.290 nan 0.000 0.464 94 V N 5.747 125.812 119.914 0.252 0.000 2.487 94 V HA 0.571 4.690 4.120 -0.001 0.000 0.298 94 V C -0.396 175.862 176.094 0.275 0.000 1.028 94 V CA -0.717 61.757 62.300 0.290 0.000 0.860 94 V CB 1.646 33.707 31.823 0.396 0.000 0.991 94 V HN 0.744 nan 8.190 nan 0.000 0.427 95 V N 1.829 121.833 119.914 0.150 0.000 3.103 95 V HA 0.743 4.862 4.120 -0.001 0.000 0.318 95 V C -0.479 175.439 176.094 -0.294 0.000 1.114 95 V CA -0.931 61.348 62.300 -0.035 0.000 1.020 95 V CB 2.253 34.020 31.823 -0.093 0.000 1.085 95 V HN 0.742 nan 8.190 nan 0.000 0.446 96 N N 1.769 120.038 118.700 -0.720 0.000 2.437 96 N HA 0.333 5.072 4.740 -0.001 0.000 0.259 96 N C -1.384 173.887 175.510 -0.398 0.000 0.983 96 N CA -0.145 52.339 53.050 -0.943 0.000 0.937 96 N CB 1.219 38.769 38.487 -1.562 0.000 1.122 96 N HN 0.924 nan 8.380 nan 0.000 0.499 97 D N 3.300 123.571 120.400 -0.214 0.000 2.464 97 D HA 0.368 5.007 4.640 -0.001 0.000 0.243 97 D C -0.151 176.131 176.300 -0.030 0.000 1.104 97 D CA -0.263 53.673 54.000 -0.107 0.000 0.883 97 D CB 0.354 41.108 40.800 -0.078 0.000 1.050 97 D HN 0.709 nan 8.370 nan 0.000 0.524 98 A N 2.877 125.665 122.820 -0.053 0.000 2.832 98 A HA -0.024 4.295 4.320 -0.001 0.000 0.280 98 A C 1.478 179.067 177.584 0.008 0.000 1.464 98 A CA 1.702 53.729 52.037 -0.016 0.000 0.804 98 A CB -1.947 17.058 19.000 0.009 0.000 1.020 98 A HN 1.595 nan 8.150 nan 0.000 0.563 99 G N -2.593 106.206 108.800 -0.001 0.000 2.194 99 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.236 99 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.236 99 G C 0.080 175.059 174.900 0.132 0.000 0.987 99 G CA 0.620 45.763 45.100 0.071 0.000 0.635 99 G HN 1.227 nan 8.290 nan 0.000 0.520 100 R N 1.256 121.825 120.500 0.115 0.000 2.589 100 R HA 0.518 4.857 4.340 -0.001 0.000 0.293 100 R C -2.568 173.856 176.300 0.207 0.000 0.963 100 R CA -1.852 54.358 56.100 0.183 0.000 0.905 100 R CB 2.387 32.809 30.300 0.204 0.000 1.144 100 R HN 0.139 nan 8.270 nan 0.000 0.459 101 P HA 0.170 nan 4.420 nan 0.000 0.278 101 P C -1.240 176.165 177.300 0.175 0.000 1.238 101 P CA -0.261 63.028 63.100 0.315 0.000 0.794 101 P CB 1.211 33.125 31.700 0.357 0.000 0.955 102 K N 0.889 121.334 120.400 0.075 0.000 2.498 102 K HA 0.402 4.721 4.320 -0.001 0.000 0.254 102 K C -0.610 175.983 176.600 -0.012 0.000 0.933 102 K CA -1.127 55.122 56.287 -0.064 0.000 0.806 102 K CB 2.603 34.926 32.500 -0.294 0.000 1.301 102 K HN 0.289 nan 8.250 nan 0.000 0.432 103 V N -0.487 119.410 119.914 -0.029 0.000 2.546 103 V HA 0.370 4.489 4.120 -0.001 0.000 0.284 103 V C -0.347 175.719 176.094 -0.046 0.000 1.050 103 V CA -0.541 61.751 62.300 -0.012 0.000 0.981 103 V CB 1.297 33.027 31.823 -0.154 0.000 0.990 103 V HN 0.818 nan 8.190 nan 0.000 0.474 104 Q N 3.158 122.952 119.800 -0.010 0.000 2.316 104 Q HA 0.755 5.094 4.340 -0.001 0.000 0.264 104 Q C -0.902 175.080 176.000 -0.030 0.000 0.987 104 Q CA -0.620 55.144 55.803 -0.065 0.000 0.852 104 Q CB 2.078 30.786 28.738 -0.049 0.000 1.287 104 Q HN 1.132 nan 8.270 nan 0.000 0.448 105 V N -0.148 119.710 119.914 -0.092 0.000 3.182 105 V HA 0.632 4.752 4.120 -0.001 0.000 0.308 105 V C -1.220 174.845 176.094 -0.047 0.000 1.240 105 V CA -1.040 61.228 62.300 -0.054 0.000 1.063 105 V CB 2.217 33.956 31.823 -0.141 0.000 1.076 105 V HN 0.674 nan 8.190 nan 0.000 0.446 106 E N 0.993 121.214 120.200 0.036 0.000 2.179 106 E HA 0.558 4.907 4.350 -0.001 0.000 0.275 106 E C -1.913 174.791 176.600 0.174 0.000 0.945 106 E CA -0.224 56.215 56.400 0.065 0.000 0.792 106 E CB 2.197 31.936 29.700 0.065 0.000 1.125 106 E HN 0.811 nan 8.360 nan 0.000 0.397 107 Y N 1.507 121.828 120.300 0.035 0.000 2.396 107 Y HA 0.164 4.713 4.550 -0.001 0.000 0.332 107 Y C -0.182 175.768 175.900 0.083 0.000 1.034 107 Y CA -0.928 57.243 58.100 0.118 0.000 1.057 107 Y CB 0.970 39.531 38.460 0.168 0.000 1.220 107 Y HN 0.543 nan 8.280 nan 0.000 0.440 108 K N 4.730 124.751 120.400 -0.632 0.000 3.077 108 K HA -0.229 4.090 4.320 -0.001 0.000 0.264 108 K C 0.858 177.333 176.600 -0.208 0.000 1.008 108 K CA 1.148 57.140 56.287 -0.491 0.000 0.740 108 K CB -1.607 30.490 32.500 -0.672 0.000 1.273 108 K HN 1.512 nan 8.250 nan 0.000 0.477 109 G N -0.448 108.283 108.800 -0.114 0.000 2.168 109 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.263 109 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.263 109 G C -0.229 174.648 174.900 -0.038 0.000 0.977 109 G CA 0.809 45.876 45.100 -0.055 0.000 0.659 109 G HN 0.364 nan 8.290 nan 0.000 0.533 110 E N 0.064 120.244 120.200 -0.032 0.000 2.288 110 E HA 0.548 4.897 4.350 -0.001 0.000 0.268 110 E C -0.129 176.464 176.600 -0.011 0.000 0.885 110 E CA -0.465 55.923 56.400 -0.019 0.000 0.767 110 E CB 1.327 31.018 29.700 -0.015 0.000 1.220 110 E HN 0.092 nan 8.360 nan 0.000 0.427 111 T N 2.528 117.061 114.554 -0.034 0.000 2.851 111 T HA 0.378 4.727 4.350 -0.001 0.000 0.298 111 T C 0.057 174.690 174.700 -0.112 0.000 0.977 111 T CA -0.140 61.924 62.100 -0.060 0.000 1.126 111 T CB 0.543 69.374 68.868 -0.062 0.000 0.916 111 T HN 0.137 nan 8.240 nan 0.000 0.529 112 K N 1.411 121.706 120.400 -0.176 0.000 2.482 112 K HA 0.689 5.008 4.320 -0.001 0.000 0.257 112 K C -0.789 175.511 176.600 -0.500 0.000 0.969 112 K CA -0.954 55.123 56.287 -0.349 0.000 0.842 112 K CB 2.118 34.404 32.500 -0.358 0.000 1.359 112 K HN 0.677 nan 8.250 nan 0.000 0.441 113 S N 0.552 115.804 115.700 -0.747 0.000 2.549 113 S HA 0.761 5.231 4.470 -0.001 0.000 0.280 113 S C -1.174 172.791 174.600 -1.060 0.000 1.109 113 S CA -0.844 56.949 58.200 -0.678 0.000 0.905 113 S CB 0.722 63.666 63.200 -0.427 0.000 1.081 113 S HN 0.381 nan 8.310 nan 0.000 0.477 114 F N 0.544 120.310 119.950 -0.306 0.000 2.565 114 F HA 0.527 5.052 4.527 -0.003 0.000 0.313 114 F C -0.606 175.043 175.800 -0.252 0.000 1.091 114 F CA -1.020 56.824 58.000 -0.260 0.000 0.915 114 F CB 1.129 40.033 39.000 -0.160 0.000 1.208 114 F HN 0.580 nan 8.300 nan 0.000 0.453 115 Y N 2.567 122.936 120.300 0.115 0.000 2.379 115 Y HA 0.174 4.725 4.550 0.001 0.000 0.337 115 Y C -1.407 174.528 175.900 0.059 0.000 1.238 115 Y CA -1.413 56.724 58.100 0.061 0.000 1.405 115 Y CB 0.109 38.594 38.460 0.041 0.000 1.310 115 Y HN 0.389 nan 8.280 nan 0.000 0.569 116 P HA -0.221 nan 4.420 nan 0.000 0.216 116 P C 1.160 178.507 177.300 0.078 0.000 1.150 116 P CA 2.028 65.180 63.100 0.085 0.000 0.843 116 P CB 0.214 31.960 31.700 0.076 0.000 0.787 117 E N 0.337 120.602 120.200 0.108 0.000 2.268 117 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 117 E C 1.477 178.122 176.600 0.075 0.000 0.995 117 E CA 1.181 57.624 56.400 0.071 0.000 0.836 117 E CB -0.816 28.911 29.700 0.045 0.000 0.763 117 E HN 0.396 nan 8.360 nan 0.000 0.491 118 E N 0.869 121.147 120.200 0.131 0.000 2.112 118 E HA -0.053 4.296 4.350 -0.001 0.000 0.190 118 E C 2.298 178.904 176.600 0.010 0.000 0.979 118 E CA 0.939 57.410 56.400 0.117 0.000 0.814 118 E CB 0.135 29.992 29.700 0.261 0.000 0.762 118 E HN 0.073 nan 8.360 nan 0.000 0.460 119 V N 1.068 120.975 119.914 -0.011 0.000 2.295 119 V HA -0.230 3.889 4.120 -0.001 0.000 0.246 119 V C 2.208 178.249 176.094 -0.088 0.000 1.049 119 V CA 1.836 64.071 62.300 -0.108 0.000 1.024 119 V CB -0.346 31.396 31.823 -0.135 0.000 0.648 119 V HN 0.187 nan 8.190 nan 0.000 0.447 120 S N 0.608 116.283 115.700 -0.042 0.000 2.423 120 S HA -0.163 4.306 4.470 -0.001 0.000 0.231 120 S C 2.214 176.800 174.600 -0.023 0.000 1.014 120 S CA 1.465 59.649 58.200 -0.027 0.000 0.965 120 S CB -0.325 62.878 63.200 0.007 0.000 0.785 120 S HN 0.827 nan 8.310 nan 0.000 0.495 121 S N 1.796 117.486 115.700 -0.016 0.000 2.399 121 S HA -0.058 4.411 4.470 -0.001 0.000 0.231 121 S C 1.808 176.385 174.600 -0.038 0.000 1.022 121 S CA 0.942 59.133 58.200 -0.014 0.000 0.983 121 S CB -0.506 62.695 63.200 0.002 0.000 0.803 121 S HN 0.439 nan 8.310 nan 0.000 0.480 122 M N 0.926 120.483 119.600 -0.071 0.000 2.132 122 M HA -0.009 4.471 4.480 -0.001 0.000 0.263 122 M C 2.263 178.514 176.300 -0.081 0.000 1.065 122 M CA 1.228 56.467 55.300 -0.101 0.000 1.122 122 M CB -0.585 31.910 32.600 -0.175 0.000 1.365 122 M HN 0.225 nan 8.290 nan 0.000 0.411 123 V N 0.788 120.661 119.914 -0.069 0.000 2.358 123 V HA -0.233 3.886 4.120 -0.001 0.000 0.246 123 V C 2.284 178.363 176.094 -0.024 0.000 1.047 123 V CA 1.562 63.837 62.300 -0.043 0.000 1.035 123 V CB -0.657 31.148 31.823 -0.030 0.000 0.658 123 V HN 0.463 nan 8.190 nan 0.000 0.452 124 L N -0.373 120.838 121.223 -0.020 0.000 2.083 124 L HA -0.163 4.176 4.340 -0.001 0.000 0.209 124 L C 2.622 179.485 176.870 -0.012 0.000 1.083 124 L CA 1.751 56.585 54.840 -0.010 0.000 0.752 124 L CB -0.967 41.089 42.059 -0.005 0.000 0.899 124 L HN 0.354 nan 8.230 nan 0.000 0.433 125 T N -0.496 114.045 114.554 -0.021 0.000 2.746 125 T HA -0.225 4.124 4.350 -0.001 0.000 0.267 125 T C 1.902 176.591 174.700 -0.019 0.000 1.039 125 T CA 1.649 63.737 62.100 -0.020 0.000 1.142 125 T CB -0.097 68.753 68.868 -0.031 0.000 0.866 125 T HN 0.123 nan 8.240 nan 0.000 0.444 126 K N 1.166 121.551 120.400 -0.025 0.000 2.057 126 K HA -0.018 4.301 4.320 -0.001 0.000 0.207 126 K C 2.068 178.665 176.600 -0.005 0.000 1.049 126 K CA 1.402 57.678 56.287 -0.019 0.000 0.931 126 K CB -0.393 32.092 32.500 -0.025 0.000 0.714 126 K HN 0.142 nan 8.250 nan 0.000 0.440 127 M N 0.914 120.513 119.600 -0.002 0.000 2.175 127 M HA -0.058 4.421 4.480 -0.001 0.000 0.264 127 M C 2.103 178.407 176.300 0.007 0.000 1.063 127 M CA 1.612 56.915 55.300 0.005 0.000 1.119 127 M CB -0.995 31.609 32.600 0.007 0.000 1.377 127 M HN 0.246 nan 8.290 nan 0.000 0.415 128 K N 0.832 121.235 120.400 0.005 0.000 2.026 128 K HA -0.174 4.146 4.320 -0.001 0.000 0.208 128 K C 1.774 178.383 176.600 0.014 0.000 1.048 128 K CA 1.578 57.870 56.287 0.009 0.000 0.929 128 K CB 0.039 32.542 32.500 0.004 0.000 0.713 128 K HN 0.395 nan 8.250 nan 0.000 0.439 129 E N 0.429 120.634 120.200 0.009 0.000 2.106 129 E HA -0.162 4.187 4.350 -0.001 0.000 0.192 129 E C 2.078 178.692 176.600 0.023 0.000 0.984 129 E CA 1.130 57.537 56.400 0.012 0.000 0.806 129 E CB -0.077 29.625 29.700 0.003 0.000 0.750 129 E HN 0.365 nan 8.360 nan 0.000 0.458 130 I N 1.190 121.773 120.570 0.022 0.000 2.179 130 I HA -0.283 3.886 4.170 -0.001 0.000 0.242 130 I C 2.537 178.689 176.117 0.059 0.000 1.088 130 I CA 1.050 62.369 61.300 0.031 0.000 1.357 130 I CB -0.253 37.756 38.000 0.015 0.000 1.051 130 I HN 0.091 nan 8.210 nan 0.000 0.409 131 A N 0.207 123.059 122.820 0.053 0.000 1.898 131 A HA -0.208 4.111 4.320 -0.001 0.000 0.216 131 A C 2.194 179.845 177.584 0.112 0.000 1.181 131 A CA 1.533 53.625 52.037 0.091 0.000 0.620 131 A CB -0.547 18.488 19.000 0.058 0.000 0.819 131 A HN 0.426 nan 8.150 nan 0.000 0.442 132 E N -0.236 120.002 120.200 0.063 0.000 2.110 132 E HA -0.127 4.222 4.350 -0.001 0.000 0.193 132 E C 2.286 178.911 176.600 0.041 0.000 0.988 132 E CA 0.925 57.351 56.400 0.042 0.000 0.804 132 E CB -0.274 29.439 29.700 0.023 0.000 0.745 132 E HN 0.624 nan 8.360 nan 0.000 0.458 133 A N 0.678 123.532 122.820 0.056 0.000 1.933 133 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 133 A C 2.013 179.638 177.584 0.069 0.000 1.175 133 A CA 1.348 53.415 52.037 0.050 0.000 0.628 133 A CB -0.631 18.400 19.000 0.053 0.000 0.814 133 A HN 0.424 nan 8.150 nan 0.000 0.444 134 Y N 0.237 120.532 120.300 -0.009 0.000 2.220 134 Y HA 0.001 4.550 4.550 -0.002 0.000 0.291 134 Y C 1.781 177.675 175.900 -0.011 0.000 1.129 134 Y CA 1.663 59.756 58.100 -0.011 0.000 1.161 134 Y CB -0.193 38.259 38.460 -0.013 0.000 0.997 134 Y HN 0.176 nan 8.280 nan 0.000 0.522 135 L N -0.432 120.719 121.223 -0.119 0.000 2.341 135 L HA 0.140 4.479 4.340 -0.001 0.000 0.214 135 L C 1.834 178.617 176.870 -0.145 0.000 1.115 135 L CA 0.800 55.526 54.840 -0.190 0.000 0.820 135 L CB -0.753 41.293 42.059 -0.022 0.000 0.944 135 L HN 0.464 nan 8.230 nan 0.000 0.452 136 G N 0.311 109.058 108.800 -0.088 0.000 2.198 136 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.260 136 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.260 136 G C 0.036 174.910 174.900 -0.043 0.000 1.025 136 G CA 0.687 45.749 45.100 -0.063 0.000 0.769 136 G HN 0.562 nan 8.290 nan 0.000 0.507 137 K N -1.027 119.355 120.400 -0.029 0.000 2.536 137 K HA 0.884 5.203 4.320 -0.001 0.000 0.269 137 K C 0.107 176.703 176.600 -0.005 0.000 0.965 137 K CA 0.152 56.428 56.287 -0.018 0.000 0.860 137 K CB 0.855 33.343 32.500 -0.021 0.000 1.423 137 K HN 0.732 nan 8.250 nan 0.000 0.438 138 T N 1.447 115.999 114.554 -0.004 0.000 2.901 138 T HA 0.418 4.767 4.350 -0.001 0.000 0.301 138 T C -0.201 174.501 174.700 0.005 0.000 1.012 138 T CA -0.140 61.961 62.100 0.001 0.000 1.135 138 T CB 0.594 69.462 68.868 -0.000 0.000 0.936 138 T HN 0.429 nan 8.240 nan 0.000 0.539 139 V N 4.014 123.934 119.914 0.009 0.000 2.417 139 V HA 0.418 4.537 4.120 -0.001 0.000 0.291 139 V C 1.124 177.222 176.094 0.007 0.000 1.024 139 V CA -0.347 61.960 62.300 0.011 0.000 0.861 139 V CB 1.527 33.361 31.823 0.019 0.000 0.985 139 V HN 1.190 nan 8.190 nan 0.000 0.436 140 T N 0.741 115.298 114.554 0.006 0.000 3.125 140 T HA 0.180 4.529 4.350 -0.001 0.000 0.252 140 T C 0.641 175.342 174.700 0.002 0.000 0.981 140 T CA -0.200 61.902 62.100 0.003 0.000 1.069 140 T CB 0.122 68.991 68.868 0.002 0.000 1.091 140 T HN 0.431 nan 8.240 nan 0.000 0.460 141 N N 2.682 121.383 118.700 0.002 0.000 2.520 141 N HA 0.643 5.382 4.740 -0.001 0.000 0.273 141 N C -0.654 174.856 175.510 -0.000 0.000 1.155 141 N CA 0.175 53.225 53.050 -0.001 0.000 0.967 141 N CB 1.434 39.920 38.487 -0.002 0.000 1.092 141 N HN 0.767 nan 8.380 nan 0.000 0.457 142 A N 1.146 123.963 122.820 -0.004 0.000 2.604 142 A HA 0.539 4.858 4.320 -0.001 0.000 0.295 142 A C -1.156 176.421 177.584 -0.012 0.000 1.067 142 A CA -0.629 51.404 52.037 -0.006 0.000 0.683 142 A CB 1.200 20.198 19.000 -0.003 0.000 1.281 142 A HN 0.322 nan 8.150 nan 0.000 0.407 143 V N 1.329 121.233 119.914 -0.016 0.000 2.435 143 V HA 0.572 4.692 4.120 -0.001 0.000 0.290 143 V C -0.454 175.625 176.094 -0.024 0.000 1.030 143 V CA -0.389 61.897 62.300 -0.024 0.000 0.881 143 V CB 1.512 33.315 31.823 -0.034 0.000 0.983 143 V HN 0.722 nan 8.190 nan 0.000 0.445 144 V N 4.095 123.993 119.914 -0.026 0.000 2.555 144 V HA 0.605 4.724 4.120 -0.001 0.000 0.302 144 V C 0.292 176.358 176.094 -0.047 0.000 1.038 144 V CA -0.536 61.748 62.300 -0.027 0.000 0.887 144 V CB 2.329 34.143 31.823 -0.014 0.000 0.991 144 V HN 0.991 nan 8.190 nan 0.000 0.434 145 T N 1.439 115.955 114.554 -0.063 0.000 2.944 145 T HA 0.882 5.231 4.350 -0.001 0.000 0.284 145 T C -0.386 174.220 174.700 -0.158 0.000 1.010 145 T CA -0.612 61.425 62.100 -0.104 0.000 1.025 145 T CB 1.857 70.663 68.868 -0.104 0.000 1.079 145 T HN 1.088 nan 8.240 nan 0.000 0.516 146 V N -2.984 116.782 119.914 -0.246 0.000 3.188 146 V HA 0.746 4.866 4.120 -0.001 0.000 0.305 146 V C -3.333 172.396 176.094 -0.609 0.000 1.232 146 V CA -3.152 58.856 62.300 -0.488 0.000 1.043 146 V CB 1.359 32.934 31.823 -0.414 0.000 1.068 146 V HN 0.698 nan 8.190 nan 0.000 0.439 147 P HA 0.299 nan 4.420 nan 0.000 0.269 147 P C 0.698 177.600 177.300 -0.663 0.000 1.209 147 P CA 0.650 63.199 63.100 -0.918 0.000 0.776 147 P CB 0.967 31.723 31.700 -1.573 0.000 0.876 148 A N 2.777 125.367 122.820 -0.383 0.000 2.070 148 A HA -0.201 4.118 4.320 -0.001 0.000 0.220 148 A C 1.502 179.056 177.584 -0.049 0.000 1.159 148 A CA 1.568 53.511 52.037 -0.157 0.000 0.656 148 A CB -1.579 17.390 19.000 -0.051 0.000 0.800 148 A HN 0.755 nan 8.150 nan 0.000 0.453 149 Y N -3.798 116.536 120.300 0.057 0.000 2.546 149 Y HA 0.454 5.003 4.550 -0.001 0.000 0.287 149 Y C 0.215 176.260 175.900 0.242 0.000 1.158 149 Y CA -1.770 56.401 58.100 0.119 0.000 1.307 149 Y CB -0.737 37.781 38.460 0.095 0.000 1.036 149 Y HN 0.060 nan 8.280 nan 0.000 0.532 150 F N 4.156 123.991 119.950 -0.192 0.000 2.607 150 F HA 0.069 4.594 4.527 -0.003 0.000 0.374 150 F C 0.761 176.564 175.800 0.006 0.000 1.104 150 F CA -0.994 56.966 58.000 -0.067 0.000 1.296 150 F CB -0.037 38.877 39.000 -0.143 0.000 1.085 150 F HN 0.321 nan 8.300 nan 0.000 0.584 151 N N 1.204 119.952 118.700 0.080 0.000 2.418 151 N HA 0.114 4.853 4.740 -0.001 0.000 0.283 151 N C 0.494 176.017 175.510 0.022 0.000 1.267 151 N CA -0.411 52.666 53.050 0.046 0.000 0.975 151 N CB 0.195 38.691 38.487 0.014 0.000 1.167 151 N HN 0.345 nan 8.380 nan 0.000 0.581 152 D N -0.859 119.550 120.400 0.015 0.000 2.123 152 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 152 D C 1.578 177.872 176.300 -0.010 0.000 0.992 152 D CA 1.277 55.283 54.000 0.009 0.000 0.833 152 D CB -0.457 40.347 40.800 0.007 0.000 0.954 152 D HN 0.550 nan 8.370 nan 0.000 0.455 153 S N -0.088 115.593 115.700 -0.032 0.000 2.368 153 S HA -0.166 4.303 4.470 -0.001 0.000 0.224 153 S C 1.856 176.408 174.600 -0.079 0.000 1.029 153 S CA 1.143 59.314 58.200 -0.049 0.000 0.988 153 S CB -0.027 63.142 63.200 -0.052 0.000 0.838 153 S HN 0.235 nan 8.310 nan 0.000 0.462 154 Q N 0.076 119.784 119.800 -0.153 0.000 2.119 154 Q HA -0.029 4.310 4.340 -0.001 0.000 0.201 154 Q C 2.484 178.464 176.000 -0.033 0.000 0.972 154 Q CA 1.237 56.867 55.803 -0.288 0.000 0.847 154 Q CB -0.114 28.095 28.738 -0.881 0.000 0.903 154 Q HN 0.495 nan 8.270 nan 0.000 0.433 155 R N 0.156 120.692 120.500 0.059 0.000 2.075 155 R HA -0.162 4.178 4.340 -0.001 0.000 0.232 155 R C 2.304 178.637 176.300 0.056 0.000 1.126 155 R CA 1.351 57.521 56.100 0.116 0.000 0.963 155 R CB -0.155 30.198 30.300 0.087 0.000 0.858 155 R HN 0.141 nan 8.270 nan 0.000 0.435 156 Q N 0.920 120.731 119.800 0.019 0.000 2.084 156 Q HA -0.110 4.229 4.340 -0.001 0.000 0.202 156 Q C 1.926 177.927 176.000 0.002 0.000 0.978 156 Q CA 2.123 57.928 55.803 0.004 0.000 0.844 156 Q CB -0.244 28.488 28.738 -0.012 0.000 0.898 156 Q HN 0.342 nan 8.270 nan 0.000 0.426 157 A N -0.935 121.882 122.820 -0.004 0.000 1.969 157 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 157 A C 2.259 179.859 177.584 0.027 0.000 1.169 157 A CA 1.801 53.836 52.037 -0.003 0.000 0.635 157 A CB -0.853 18.138 19.000 -0.016 0.000 0.810 157 A HN 0.485 nan 8.150 nan 0.000 0.445 158 T N -0.427 114.163 114.554 0.059 0.000 2.777 158 T HA -0.110 4.239 4.350 -0.001 0.000 0.266 158 T C 1.985 176.710 174.700 0.043 0.000 1.040 158 T CA 1.583 63.731 62.100 0.079 0.000 1.141 158 T CB -0.142 68.809 68.868 0.139 0.000 0.868 158 T HN 0.629 nan 8.240 nan 0.000 0.444 159 K N 0.902 121.321 120.400 0.033 0.000 2.057 159 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 159 K C 1.732 178.338 176.600 0.010 0.000 1.049 159 K CA 1.760 58.056 56.287 0.016 0.000 0.931 159 K CB -0.139 32.367 32.500 0.011 0.000 0.714 159 K HN 0.136 nan 8.250 nan 0.000 0.440 160 D N 0.614 121.018 120.400 0.006 0.000 2.123 160 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 160 D C 1.804 178.108 176.300 0.008 0.000 0.992 160 D CA 1.404 55.404 54.000 -0.000 0.000 0.833 160 D CB -0.320 40.472 40.800 -0.014 0.000 0.954 160 D HN 0.395 nan 8.370 nan 0.000 0.455 161 A N 0.766 123.595 122.820 0.016 0.000 1.908 161 A HA -0.087 4.232 4.320 -0.001 0.000 0.218 161 A C 2.403 179.994 177.584 0.012 0.000 1.181 161 A CA 2.273 54.321 52.037 0.019 0.000 0.627 161 A CB -1.147 17.868 19.000 0.024 0.000 0.818 161 A HN 0.322 nan 8.150 nan 0.000 0.445 162 G N -1.272 107.534 108.800 0.010 0.000 2.421 162 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.216 162 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.216 162 G C 1.578 176.481 174.900 0.004 0.000 1.171 162 G CA 1.625 46.729 45.100 0.006 0.000 0.775 162 G HN 0.435 nan 8.290 nan 0.000 0.543 163 T N 1.451 116.007 114.554 0.004 0.000 2.746 163 T HA -0.063 4.286 4.350 -0.001 0.000 0.267 163 T C 2.371 177.075 174.700 0.006 0.000 1.039 163 T CA 0.985 63.087 62.100 0.003 0.000 1.142 163 T CB -0.164 68.704 68.868 0.001 0.000 0.866 163 T HN 0.251 nan 8.240 nan 0.000 0.444 164 I N 1.354 121.929 120.570 0.009 0.000 2.286 164 I HA -0.155 4.014 4.170 -0.001 0.000 0.248 164 I C 2.666 178.788 176.117 0.010 0.000 1.115 164 I CA 1.017 62.326 61.300 0.014 0.000 1.392 164 I CB -0.365 37.649 38.000 0.024 0.000 1.065 164 I HN 0.180 nan 8.210 nan 0.000 0.418 165 A N 0.303 123.126 122.820 0.005 0.000 2.235 165 A HA 0.238 4.557 4.320 -0.001 0.000 0.208 165 A C 1.820 179.405 177.584 0.001 0.000 1.172 165 A CA 0.861 52.898 52.037 -0.001 0.000 0.786 165 A CB -0.715 18.283 19.000 -0.004 0.000 0.804 165 A HN 0.608 nan 8.150 nan 0.000 0.479 166 G N -1.571 107.231 108.800 0.003 0.000 2.132 166 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.234 166 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.234 166 G C -0.011 174.890 174.900 0.002 0.000 0.989 166 G CA 0.251 45.352 45.100 0.003 0.000 0.676 166 G HN 0.431 nan 8.290 nan 0.000 0.522 167 L N 0.102 121.326 121.223 0.002 0.000 2.343 167 L HA 0.519 4.859 4.340 -0.001 0.000 0.275 167 L C 0.419 177.289 176.870 0.000 0.000 1.056 167 L CA -1.098 53.743 54.840 0.001 0.000 0.804 167 L CB 1.407 43.467 42.059 0.001 0.000 1.203 167 L HN 0.159 nan 8.230 nan 0.000 0.440 168 N N 1.469 120.168 118.700 -0.001 0.000 2.527 168 N HA 0.210 4.949 4.740 -0.001 0.000 0.236 168 N C -1.000 174.508 175.510 -0.003 0.000 0.999 168 N CA -0.423 52.626 53.050 -0.002 0.000 0.935 168 N CB 1.099 39.584 38.487 -0.002 0.000 1.132 168 N HN 0.265 nan 8.380 nan 0.000 0.511 169 V N 6.042 125.954 119.914 -0.003 0.000 2.397 169 V HA 0.034 4.153 4.120 -0.001 0.000 0.262 169 V C 1.776 177.865 176.094 -0.007 0.000 1.047 169 V CA -0.123 62.174 62.300 -0.005 0.000 1.003 169 V CB 0.041 31.862 31.823 -0.003 0.000 1.037 169 V HN 0.723 nan 8.190 nan 0.000 0.480 170 L N 3.726 124.942 121.223 -0.010 0.000 2.083 170 L HA 0.037 4.377 4.340 -0.001 0.000 0.209 170 L C 1.303 178.164 176.870 -0.014 0.000 1.083 170 L CA 1.403 56.236 54.840 -0.013 0.000 0.752 170 L CB -0.151 41.899 42.059 -0.016 0.000 0.899 170 L HN 0.631 nan 8.230 nan 0.000 0.433 171 R N -0.795 119.694 120.500 -0.018 0.000 2.687 171 R HA 0.335 4.674 4.340 -0.001 0.000 0.265 171 R C -1.824 174.461 176.300 -0.024 0.000 1.048 171 R CA -0.683 55.405 56.100 -0.020 0.000 0.884 171 R CB 1.578 31.862 30.300 -0.026 0.000 1.258 171 R HN -0.200 nan 8.270 nan 0.000 0.469 172 I N 5.859 126.416 120.570 -0.023 0.000 2.321 172 I HA 0.388 4.557 4.170 -0.001 0.000 0.291 172 I C 0.387 176.476 176.117 -0.048 0.000 0.998 172 I CA -0.501 60.782 61.300 -0.027 0.000 1.227 172 I CB 1.025 39.022 38.000 -0.006 0.000 1.368 172 I HN 0.552 nan 8.210 nan 0.000 0.466 173 I N 3.872 124.398 120.570 -0.073 0.000 3.002 173 I HA 0.591 4.760 4.170 -0.001 0.000 0.310 173 I C -0.267 175.770 176.117 -0.134 0.000 1.087 173 I CA -0.988 60.249 61.300 -0.104 0.000 1.017 173 I CB 2.022 39.948 38.000 -0.124 0.000 1.226 173 I HN 0.260 nan 8.210 nan 0.000 0.443 174 N N 2.896 121.501 118.700 -0.157 0.000 2.518 174 N HA 0.093 4.832 4.740 -0.001 0.000 0.266 174 N C 0.528 175.932 175.510 -0.178 0.000 1.196 174 N CA -0.049 52.895 53.050 -0.176 0.000 0.947 174 N CB 1.276 39.669 38.487 -0.157 0.000 1.098 174 N HN 0.711 nan 8.380 nan 0.000 0.450 175 E N 2.102 122.192 120.200 -0.183 0.000 2.070 175 E HA -0.174 4.175 4.350 -0.001 0.000 0.197 175 E C -0.786 175.754 176.600 -0.100 0.000 1.004 175 E CA 1.264 57.581 56.400 -0.139 0.000 0.805 175 E CB -0.572 29.036 29.700 -0.153 0.000 0.744 175 E HN 0.594 nan 8.360 nan 0.000 0.451 176 P HA -0.120 nan 4.420 nan 0.000 0.218 176 P C 1.170 178.429 177.300 -0.069 0.000 1.149 176 P CA 1.403 64.475 63.100 -0.046 0.000 0.817 176 P CB 0.017 31.702 31.700 -0.025 0.000 0.785 177 T N 0.301 114.744 114.554 -0.185 0.000 2.777 177 T HA -0.033 4.316 4.350 -0.001 0.000 0.266 177 T C 2.123 176.629 174.700 -0.324 0.000 1.040 177 T CA 1.597 63.435 62.100 -0.436 0.000 1.141 177 T CB -0.790 67.685 68.868 -0.655 0.000 0.868 177 T HN 0.075 nan 8.240 nan 0.000 0.444 178 A N 1.591 124.292 122.820 -0.200 0.000 1.908 178 A HA 0.096 4.415 4.320 -0.001 0.000 0.218 178 A C 2.648 180.217 177.584 -0.025 0.000 1.181 178 A CA 1.913 53.886 52.037 -0.107 0.000 0.627 178 A CB -1.142 17.812 19.000 -0.076 0.000 0.818 178 A HN 0.506 nan 8.150 nan 0.000 0.445 179 A N -0.206 122.613 122.820 -0.001 0.000 1.902 179 A HA 0.142 4.461 4.320 -0.001 0.000 0.217 179 A C 2.498 180.171 177.584 0.149 0.000 1.181 179 A CA 2.145 54.225 52.037 0.072 0.000 0.623 179 A CB -0.989 18.064 19.000 0.087 0.000 0.818 179 A HN 1.087 nan 8.150 nan 0.000 0.443 180 A N -0.175 122.729 122.820 0.139 0.000 1.930 180 A HA -0.053 4.266 4.320 -0.001 0.000 0.217 180 A C 2.090 179.818 177.584 0.241 0.000 1.175 180 A CA 1.452 53.630 52.037 0.235 0.000 0.627 180 A CB -0.577 18.639 19.000 0.360 0.000 0.815 180 A HN 0.500 nan 8.150 nan 0.000 0.443 181 I N -0.217 120.451 120.570 0.164 0.000 2.286 181 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 181 I C 2.923 179.106 176.117 0.110 0.000 1.115 181 I CA 0.885 62.273 61.300 0.147 0.000 1.392 181 I CB -0.295 37.740 38.000 0.058 0.000 1.065 181 I HN 0.359 nan 8.210 nan 0.000 0.418 182 A N 0.187 123.042 122.820 0.057 0.000 1.940 182 A HA -0.236 4.083 4.320 -0.001 0.000 0.219 182 A C 1.854 179.266 177.584 -0.286 0.000 1.176 182 A CA 1.645 53.620 52.037 -0.104 0.000 0.631 182 A CB -0.886 17.906 19.000 -0.348 0.000 0.814 182 A HN 0.490 nan 8.150 nan 0.000 0.446 183 Y N -0.603 119.666 120.300 -0.052 0.000 2.461 183 Y HA 0.346 4.896 4.550 -0.001 0.000 0.277 183 Y C 1.757 177.668 175.900 0.017 0.000 1.182 183 Y CA 0.180 58.255 58.100 -0.041 0.000 1.276 183 Y CB -0.169 38.267 38.460 -0.041 0.000 1.087 183 Y HN 0.452 nan 8.280 nan 0.000 0.519 184 G N 0.393 109.280 108.800 0.146 0.000 2.160 184 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.251 184 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.251 184 G C 0.798 175.764 174.900 0.111 0.000 1.008 184 G CA 0.536 45.709 45.100 0.122 0.000 0.724 184 G HN 0.479 nan 8.290 nan 0.000 0.514 185 L N 0.663 121.971 121.223 0.142 0.000 2.610 185 L HA 0.120 4.459 4.340 -0.001 0.000 0.232 185 L C 2.163 179.046 176.870 0.023 0.000 1.149 185 L CA 1.005 55.895 54.840 0.084 0.000 0.872 185 L CB -0.156 41.968 42.059 0.108 0.000 0.992 185 L HN 0.459 nan 8.230 nan 0.000 0.447 186 D N -0.563 119.890 120.400 0.089 0.000 2.350 186 D HA -0.050 4.589 4.640 -0.001 0.000 0.213 186 D C 0.523 176.810 176.300 -0.021 0.000 1.031 186 D CA -0.036 53.981 54.000 0.028 0.000 0.861 186 D CB 0.119 41.079 40.800 0.266 0.000 0.926 186 D HN 0.194 nan 8.370 nan 0.000 0.520 187 K N 0.806 121.204 120.400 -0.003 0.000 2.355 187 K HA 0.346 4.665 4.320 -0.001 0.000 0.270 187 K C 0.591 177.165 176.600 -0.044 0.000 1.003 187 K CA -0.075 56.206 56.287 -0.011 0.000 0.957 187 K CB 0.523 33.027 32.500 0.007 0.000 0.939 187 K HN 0.080 nan 8.250 nan 0.000 0.482 188 K N 1.285 121.662 120.400 -0.039 0.000 2.339 188 K HA 0.207 4.526 4.320 -0.001 0.000 0.286 188 K C 0.541 177.114 176.600 -0.046 0.000 1.050 188 K CA -0.244 56.012 56.287 -0.051 0.000 0.956 188 K CB 0.329 32.805 32.500 -0.039 0.000 0.990 188 K HN 0.611 nan 8.250 nan 0.000 0.475 189 V N -1.074 118.803 119.914 -0.061 0.000 3.330 189 V HA 0.609 4.728 4.120 -0.001 0.000 0.309 189 V C 1.064 177.127 176.094 -0.053 0.000 1.481 189 V CA 0.843 63.112 62.300 -0.053 0.000 1.068 189 V CB -0.574 31.210 31.823 -0.064 0.000 0.935 189 V HN 1.776 nan 8.190 nan 0.000 0.453 190 G N 1.028 109.796 108.800 -0.054 0.000 3.146 190 G HA2 0.064 4.023 3.960 -0.001 0.000 0.242 190 G HA3 0.064 4.023 3.960 -0.001 0.000 0.242 190 G C 0.603 175.469 174.900 -0.057 0.000 1.853 190 G CA -0.006 45.066 45.100 -0.047 0.000 1.465 190 G HN 1.691 nan 8.290 nan 0.000 0.537 191 A N 1.450 124.231 122.820 -0.065 0.000 2.296 191 A HA 0.630 4.949 4.320 -0.001 0.000 0.264 191 A C 0.716 178.234 177.584 -0.110 0.000 1.097 191 A CA 0.947 52.942 52.037 -0.070 0.000 0.811 191 A CB 0.042 19.009 19.000 -0.056 0.000 1.072 191 A HN 1.414 nan 8.150 nan 0.000 0.495 192 E N 0.523 120.667 120.200 -0.094 0.000 2.408 192 E HA 0.404 4.754 4.350 -0.001 0.000 0.259 192 E C -0.715 175.763 176.600 -0.204 0.000 1.110 192 E CA -0.326 56.004 56.400 -0.116 0.000 0.929 192 E CB 0.528 30.193 29.700 -0.058 0.000 0.971 192 E HN 0.427 nan 8.360 nan 0.000 0.438 193 R N 1.755 122.119 120.500 -0.226 0.000 2.686 193 R HA 0.380 4.719 4.340 -0.001 0.000 0.283 193 R C -1.038 175.241 176.300 -0.034 0.000 0.978 193 R CA -1.004 54.873 56.100 -0.372 0.000 0.897 193 R CB 1.620 31.688 30.300 -0.387 0.000 1.192 193 R HN 0.625 nan 8.270 nan 0.000 0.457 194 N N 1.372 120.261 118.700 0.315 0.000 2.424 194 N HA 0.359 5.099 4.740 -0.001 0.000 0.271 194 N C -0.761 174.857 175.510 0.180 0.000 0.985 194 N CA -0.379 52.808 53.050 0.229 0.000 0.921 194 N CB 2.457 41.072 38.487 0.214 0.000 1.149 194 N HN 0.151 nan 8.380 nan 0.000 0.492 195 V N 2.623 122.599 119.914 0.102 0.000 2.540 195 V HA 0.433 4.553 4.120 -0.001 0.000 0.302 195 V C -0.081 176.051 176.094 0.064 0.000 1.035 195 V CA -0.895 61.446 62.300 0.068 0.000 0.873 195 V CB 2.324 34.191 31.823 0.074 0.000 0.992 195 V HN 0.491 nan 8.190 nan 0.000 0.428 196 L N 5.686 126.922 121.223 0.023 0.000 2.296 196 L HA 0.624 4.963 4.340 -0.001 0.000 0.286 196 L C -0.962 175.939 176.870 0.053 0.000 1.023 196 L CA -0.397 54.474 54.840 0.052 0.000 0.812 196 L CB 1.020 43.114 42.059 0.059 0.000 1.223 196 L HN 0.453 nan 8.230 nan 0.000 0.421 197 I N 5.427 126.048 120.570 0.085 0.000 2.321 197 I HA 0.223 4.392 4.170 -0.001 0.000 0.291 197 I C -0.662 175.549 176.117 0.157 0.000 0.998 197 I CA -0.200 61.160 61.300 0.099 0.000 1.227 197 I CB 1.069 39.108 38.000 0.065 0.000 1.368 197 I HN 0.526 nan 8.210 nan 0.000 0.466 198 F N 6.417 126.400 119.950 0.055 0.000 2.347 198 F HA 0.379 4.906 4.527 -0.001 0.000 0.366 198 F C -0.288 175.617 175.800 0.174 0.000 1.107 198 F CA -0.466 57.620 58.000 0.143 0.000 1.058 198 F CB 0.631 39.728 39.000 0.162 0.000 1.236 198 F HN 0.378 nan 8.300 nan 0.000 0.456 199 D N 6.817 127.227 120.400 0.016 0.000 2.461 199 D HA 0.239 4.878 4.640 -0.001 0.000 0.240 199 D C -1.755 174.634 176.300 0.149 0.000 1.094 199 D CA -0.313 53.739 54.000 0.087 0.000 0.868 199 D CB 1.268 42.088 40.800 0.033 0.000 1.062 199 D HN 0.500 nan 8.370 nan 0.000 0.530 200 L N 4.447 125.781 121.223 0.184 0.000 2.318 200 L HA 0.722 5.061 4.340 -0.001 0.000 0.277 200 L C 0.434 177.403 176.870 0.164 0.000 1.008 200 L CA -0.229 54.726 54.840 0.192 0.000 0.846 200 L CB 1.253 43.371 42.059 0.098 0.000 1.220 200 L HN 0.398 nan 8.230 nan 0.000 0.423 201 G N 2.394 111.280 108.800 0.143 0.000 2.882 201 G HA2 0.402 4.361 3.960 -0.001 0.000 0.164 201 G HA3 0.402 4.361 3.960 -0.001 0.000 0.164 201 G C 0.653 175.626 174.900 0.122 0.000 1.429 201 G CA 0.004 45.184 45.100 0.134 0.000 1.059 201 G HN 0.685 nan 8.290 nan 0.000 0.581 202 G N -1.342 107.544 108.800 0.143 0.000 2.603 202 G HA2 0.341 4.300 3.960 -0.001 0.000 0.214 202 G HA3 0.341 4.300 3.960 -0.001 0.000 0.214 202 G C 1.113 176.054 174.900 0.069 0.000 1.140 202 G CA 1.386 46.564 45.100 0.130 0.000 0.800 202 G HN 1.045 nan 8.290 nan 0.000 0.533 203 G N -0.755 108.095 108.800 0.084 0.000 2.797 203 G HA2 0.361 4.320 3.960 -0.001 0.000 0.209 203 G HA3 0.361 4.320 3.960 -0.001 0.000 0.209 203 G C 0.441 175.370 174.900 0.048 0.000 1.080 203 G CA 0.933 46.074 45.100 0.070 0.000 0.897 203 G HN 0.660 nan 8.290 nan 0.000 0.641 204 T N -2.096 112.502 114.554 0.073 0.000 2.906 204 T HA 0.687 5.036 4.350 -0.001 0.000 0.295 204 T C -1.684 173.111 174.700 0.159 0.000 1.075 204 T CA -0.937 61.213 62.100 0.083 0.000 1.005 204 T CB 2.725 71.645 68.868 0.086 0.000 1.136 204 T HN 0.157 nan 8.240 nan 0.000 0.498 205 F N 1.624 121.546 119.950 -0.046 0.000 2.477 205 F HA 0.599 5.125 4.527 -0.001 0.000 0.335 205 F C -1.505 174.240 175.800 -0.091 0.000 1.130 205 F CA -1.594 56.349 58.000 -0.096 0.000 0.948 205 F CB 1.338 40.273 39.000 -0.109 0.000 1.154 205 F HN 0.624 nan 8.300 nan 0.000 0.439 206 D N 5.924 126.079 120.400 -0.408 0.000 2.629 206 D HA 0.422 5.061 4.640 -0.001 0.000 0.250 206 D C -1.099 174.857 176.300 -0.573 0.000 1.126 206 D CA -0.196 53.547 54.000 -0.429 0.000 0.852 206 D CB 2.948 43.682 40.800 -0.110 0.000 1.335 206 D HN 0.238 nan 8.370 nan 0.000 0.518 207 V N 1.748 121.328 119.914 -0.557 0.000 2.417 207 V HA 0.446 4.565 4.120 -0.001 0.000 0.291 207 V C -0.113 175.904 176.094 -0.129 0.000 1.024 207 V CA -0.363 61.739 62.300 -0.329 0.000 0.861 207 V CB 1.759 33.397 31.823 -0.308 0.000 0.985 207 V HN 0.488 nan 8.190 nan 0.000 0.436 208 S N 5.502 121.180 115.700 -0.036 0.000 2.538 208 S HA 0.688 5.157 4.470 -0.001 0.000 0.288 208 S C -0.644 173.987 174.600 0.052 0.000 1.108 208 S CA -0.467 57.739 58.200 0.010 0.000 0.971 208 S CB 1.690 64.896 63.200 0.011 0.000 1.041 208 S HN 0.531 nan 8.310 nan 0.000 0.483 209 I N 3.518 124.126 120.570 0.064 0.000 2.362 209 I HA 0.416 4.586 4.170 -0.001 0.000 0.289 209 I C -0.900 175.272 176.117 0.092 0.000 0.994 209 I CA -0.556 60.795 61.300 0.085 0.000 1.158 209 I CB 1.075 39.131 38.000 0.092 0.000 1.315 209 I HN 0.340 nan 8.210 nan 0.000 0.451 210 L N 5.538 126.826 121.223 0.109 0.000 2.334 210 L HA 0.608 4.947 4.340 -0.001 0.000 0.273 210 L C -0.262 176.665 176.870 0.094 0.000 1.013 210 L CA -0.570 54.352 54.840 0.137 0.000 0.816 210 L CB 2.078 44.278 42.059 0.234 0.000 1.278 210 L HN 0.454 nan 8.230 nan 0.000 0.431 211 T N 3.204 117.797 114.554 0.065 0.000 2.792 211 T HA 0.662 5.011 4.350 -0.001 0.000 0.280 211 T C -0.375 174.277 174.700 -0.079 0.000 0.990 211 T CA -0.266 61.840 62.100 0.009 0.000 0.960 211 T CB 1.191 70.073 68.868 0.023 0.000 0.939 211 T HN 0.272 nan 8.240 nan 0.000 0.439 212 I N 2.648 123.111 120.570 -0.179 0.000 2.465 212 I HA 0.579 4.748 4.170 -0.001 0.000 0.291 212 I C -0.109 175.854 176.117 -0.256 0.000 1.014 212 I CA -0.692 60.388 61.300 -0.366 0.000 1.093 212 I CB 2.086 39.724 38.000 -0.603 0.000 1.267 212 I HN 0.534 nan 8.210 nan 0.000 0.431 213 E N 3.865 123.930 120.200 -0.226 0.000 2.321 213 E HA 0.372 4.722 4.350 -0.001 0.000 0.281 213 E C -0.261 176.266 176.600 -0.122 0.000 0.910 213 E CA 0.357 56.668 56.400 -0.149 0.000 0.770 213 E CB 1.851 31.494 29.700 -0.096 0.000 1.225 213 E HN 0.813 nan 8.360 nan 0.000 0.417 214 D N 2.135 122.474 120.400 -0.101 0.000 2.837 214 D HA -0.195 4.444 4.640 -0.001 0.000 0.230 214 D C 0.915 177.174 176.300 -0.068 0.000 1.152 214 D CA 1.520 55.479 54.000 -0.069 0.000 0.736 214 D CB -2.267 38.507 40.800 -0.045 0.000 1.084 214 D HN 1.458 nan 8.370 nan 0.000 0.429 215 G N -1.851 106.881 108.800 -0.114 0.000 2.162 215 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.260 215 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.260 215 G C 0.330 175.198 174.900 -0.053 0.000 0.976 215 G CA 0.462 45.510 45.100 -0.088 0.000 0.655 215 G HN 1.574 nan 8.290 nan 0.000 0.533 216 I N 0.423 120.933 120.570 -0.101 0.000 2.354 216 I HA 0.557 4.726 4.170 -0.001 0.000 0.292 216 I C -0.118 175.957 176.117 -0.070 0.000 0.989 216 I CA -1.036 60.266 61.300 0.003 0.000 1.188 216 I CB 1.034 39.038 38.000 0.007 0.000 1.342 216 I HN -0.073 nan 8.210 nan 0.000 0.457 217 F N 4.312 124.262 119.950 0.000 0.000 2.404 217 F HA 0.410 4.936 4.527 -0.001 0.000 0.339 217 F C 0.468 176.272 175.800 0.007 0.000 1.105 217 F CA -0.493 57.510 58.000 0.004 0.000 1.087 217 F CB 1.182 40.184 39.000 0.003 0.000 1.143 217 F HN 0.409 nan 8.300 nan 0.000 0.491 218 E N 2.368 122.675 120.200 0.179 0.000 2.199 218 E HA 0.430 4.779 4.350 -0.001 0.000 0.265 218 E C -1.596 175.077 176.600 0.121 0.000 0.882 218 E CA -0.659 55.810 56.400 0.116 0.000 0.759 218 E CB 1.846 31.585 29.700 0.065 0.000 1.148 218 E HN 0.407 nan 8.360 nan 0.000 0.412 219 V N 6.678 126.653 119.914 0.101 0.000 2.370 219 V HA 0.050 4.169 4.120 -0.001 0.000 0.257 219 V C 1.221 177.357 176.094 0.070 0.000 1.064 219 V CA -0.147 62.204 62.300 0.085 0.000 0.975 219 V CB 0.737 32.599 31.823 0.065 0.000 1.067 219 V HN 0.649 nan 8.190 nan 0.000 0.485 220 K N 2.738 123.180 120.400 0.070 0.000 2.103 220 K HA 0.056 4.375 4.320 -0.001 0.000 0.204 220 K C 0.831 177.464 176.600 0.054 0.000 1.052 220 K CA 0.968 57.291 56.287 0.060 0.000 0.945 220 K CB 0.219 32.757 32.500 0.063 0.000 0.722 220 K HN 0.815 nan 8.250 nan 0.000 0.443 221 S N -0.809 114.923 115.700 0.054 0.000 2.567 221 S HA 0.421 4.890 4.470 -0.001 0.000 0.270 221 S C -0.691 173.932 174.600 0.037 0.000 1.152 221 S CA -0.892 57.334 58.200 0.044 0.000 0.835 221 S CB 2.074 65.300 63.200 0.043 0.000 1.115 221 S HN 0.128 nan 8.310 nan 0.000 0.459 222 T N -1.365 113.204 114.554 0.025 0.000 2.900 222 T HA 0.953 5.302 4.350 -0.001 0.000 0.303 222 T C -0.346 174.336 174.700 -0.030 0.000 1.142 222 T CA -0.339 61.766 62.100 0.007 0.000 1.007 222 T CB 1.221 70.120 68.868 0.051 0.000 1.156 222 T HN 2.067 nan 8.240 nan 0.000 0.490 223 A N 0.284 123.050 122.820 -0.091 0.000 2.557 223 A HA 1.080 5.400 4.320 -0.001 0.000 0.292 223 A C 0.148 177.576 177.584 -0.259 0.000 1.139 223 A CA -0.213 51.745 52.037 -0.132 0.000 0.665 223 A CB 1.022 19.961 19.000 -0.102 0.000 1.285 223 A HN 2.430 nan 8.150 nan 0.000 0.433 224 G N -0.769 107.883 108.800 -0.248 0.000 2.278 224 G HA2 0.468 4.427 3.960 -0.001 0.000 0.265 224 G HA3 0.468 4.427 3.960 -0.001 0.000 0.265 224 G C -2.199 172.644 174.900 -0.094 0.000 1.329 224 G CA 0.254 45.147 45.100 -0.344 0.000 1.017 224 G HN 1.367 nan 8.290 nan 0.000 0.472 225 D N -0.529 119.862 120.400 -0.015 0.000 2.764 225 D HA 0.491 5.130 4.640 -0.001 0.000 0.227 225 D C 1.400 177.705 176.300 0.008 0.000 1.347 225 D CA 0.469 54.496 54.000 0.045 0.000 0.953 225 D CB 1.320 42.214 40.800 0.156 0.000 1.476 225 D HN 0.756 nan 8.370 nan 0.000 0.585 226 T N 0.019 114.518 114.554 -0.091 0.000 3.163 226 T HA -0.038 4.311 4.350 -0.001 0.000 0.260 226 T C 0.697 175.153 174.700 -0.407 0.000 1.156 226 T CA 0.818 62.790 62.100 -0.213 0.000 1.072 226 T CB -0.180 68.512 68.868 -0.293 0.000 0.937 226 T HN 0.426 nan 8.240 nan 0.000 0.528 227 H N -0.055 119.033 119.070 0.029 0.000 2.587 227 H HA 0.518 5.073 4.556 -0.001 0.000 0.245 227 H C -0.963 174.364 175.328 -0.001 0.000 1.238 227 H CA -0.652 55.401 56.048 0.009 0.000 0.963 227 H CB 0.487 30.232 29.762 -0.028 0.000 1.904 227 H HN 0.242 nan 8.280 nan 0.000 0.584 228 L N 0.596 121.860 121.223 0.068 0.000 2.439 228 L HA 0.689 5.028 4.340 -0.001 0.000 0.270 228 L C -0.379 176.466 176.870 -0.040 0.000 0.972 228 L CA -0.172 54.679 54.840 0.019 0.000 0.836 228 L CB 1.723 43.832 42.059 0.083 0.000 1.255 228 L HN 0.310 nan 8.230 nan 0.000 0.404 229 G N 1.858 110.527 108.800 -0.219 0.000 2.548 229 G HA2 0.417 4.376 3.960 -0.001 0.000 0.301 229 G HA3 0.417 4.376 3.960 -0.001 0.000 0.301 229 G C 0.295 174.814 174.900 -0.635 0.000 1.349 229 G CA -0.115 44.831 45.100 -0.256 0.000 0.792 229 G HN 0.795 nan 8.290 nan 0.000 0.481 230 G N -0.521 108.084 108.800 -0.325 0.000 2.475 230 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.220 230 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.220 230 G C 1.196 175.998 174.900 -0.164 0.000 1.125 230 G CA 1.621 46.597 45.100 -0.207 0.000 0.755 230 G HN 0.667 nan 8.290 nan 0.000 0.565 231 E N 0.502 120.637 120.200 -0.109 0.000 2.204 231 E HA -0.088 4.261 4.350 -0.001 0.000 0.195 231 E C 1.807 178.369 176.600 -0.064 0.000 0.990 231 E CA 0.895 57.279 56.400 -0.025 0.000 0.821 231 E CB -0.003 29.707 29.700 0.016 0.000 0.750 231 E HN 0.421 nan 8.360 nan 0.000 0.477 232 D N 0.174 120.442 120.400 -0.220 0.000 2.183 232 D HA -0.102 4.537 4.640 -0.001 0.000 0.203 232 D C 1.593 177.883 176.300 -0.018 0.000 0.969 232 D CA 0.781 54.688 54.000 -0.155 0.000 0.842 232 D CB -0.038 40.636 40.800 -0.210 0.000 0.957 232 D HN 0.175 nan 8.370 nan 0.000 0.484 233 F N 1.883 121.902 119.950 0.115 0.000 2.259 233 F HA -0.051 4.476 4.527 -0.001 0.000 0.298 233 F C 2.092 178.008 175.800 0.194 0.000 1.088 233 F CA 0.346 58.425 58.000 0.131 0.000 1.358 233 F CB -0.812 38.367 39.000 0.298 0.000 1.040 233 F HN -0.151 nan 8.300 nan 0.000 0.505 234 D N 0.153 120.744 120.400 0.319 0.000 2.117 234 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 234 D C 1.808 178.226 176.300 0.196 0.000 0.982 234 D CA 1.138 55.292 54.000 0.258 0.000 0.828 234 D CB -0.763 40.143 40.800 0.177 0.000 0.967 234 D HN 0.383 nan 8.370 nan 0.000 0.464 235 N N 0.409 119.190 118.700 0.135 0.000 2.104 235 N HA -0.115 4.624 4.740 -0.001 0.000 0.190 235 N C 1.815 177.385 175.510 0.101 0.000 1.024 235 N CA 0.572 53.680 53.050 0.096 0.000 0.853 235 N CB 0.166 38.684 38.487 0.051 0.000 1.008 235 N HN 0.015 nan 8.380 nan 0.000 0.424 236 R N 0.787 121.348 120.500 0.102 0.000 2.096 236 R HA -0.025 4.314 4.340 -0.001 0.000 0.235 236 R C 2.035 178.385 176.300 0.084 0.000 1.127 236 R CA 1.062 57.197 56.100 0.057 0.000 0.968 236 R CB -0.500 29.799 30.300 -0.002 0.000 0.861 236 R HN 0.430 nan 8.270 nan 0.000 0.440 237 M N -0.153 119.546 119.600 0.165 0.000 2.200 237 M HA -0.101 4.378 4.480 -0.001 0.000 0.265 237 M C 2.323 178.793 176.300 0.283 0.000 1.066 237 M CA 1.123 56.555 55.300 0.219 0.000 1.127 237 M CB -0.252 32.566 32.600 0.363 0.000 1.379 237 M HN -0.149 nan 8.290 nan 0.000 0.420 238 V N 1.249 121.313 119.914 0.251 0.000 2.295 238 V HA -0.296 3.823 4.120 -0.001 0.000 0.246 238 V C 1.731 177.930 176.094 0.174 0.000 1.049 238 V CA 2.157 64.599 62.300 0.235 0.000 1.024 238 V CB -0.983 30.929 31.823 0.148 0.000 0.648 238 V HN 0.539 nan 8.190 nan 0.000 0.447 239 N N -0.752 118.018 118.700 0.116 0.000 2.120 239 N HA -0.251 4.488 4.740 -0.001 0.000 0.188 239 N C 1.902 177.455 175.510 0.072 0.000 1.024 239 N CA 1.413 54.506 53.050 0.072 0.000 0.852 239 N CB -0.267 38.249 38.487 0.048 0.000 1.003 239 N HN 0.632 nan 8.380 nan 0.000 0.424 240 H N 0.211 119.250 119.070 -0.052 0.000 2.319 240 H HA -0.096 4.459 4.556 -0.002 0.000 0.299 240 H C 1.413 176.662 175.328 -0.132 0.000 1.092 240 H CA 1.727 57.676 56.048 -0.165 0.000 1.302 240 H CB -0.192 29.363 29.762 -0.345 0.000 1.373 240 H HN 0.150 nan 8.280 nan 0.000 0.497 241 F N -0.248 119.770 119.950 0.113 0.000 2.367 241 F HA 0.040 4.566 4.527 -0.002 0.000 0.298 241 F C 2.361 178.171 175.800 0.017 0.000 1.094 241 F CA 0.523 58.600 58.000 0.129 0.000 1.409 241 F CB -0.321 38.884 39.000 0.342 0.000 1.064 241 F HN 0.208 nan 8.300 nan 0.000 0.528 242 I N -0.376 120.269 120.570 0.125 0.000 2.252 242 I HA -0.292 3.877 4.170 -0.001 0.000 0.245 242 I C 2.597 178.736 176.117 0.037 0.000 1.102 242 I CA 1.187 62.492 61.300 0.008 0.000 1.385 242 I CB -0.665 37.320 38.000 -0.024 0.000 1.064 242 I HN 0.082 nan 8.210 nan 0.000 0.414 243 A N 0.349 123.178 122.820 0.015 0.000 1.902 243 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 243 A C 2.305 179.898 177.584 0.016 0.000 1.181 243 A CA 1.927 53.963 52.037 -0.002 0.000 0.623 243 A CB -0.606 18.371 19.000 -0.038 0.000 0.818 243 A HN 0.516 nan 8.150 nan 0.000 0.443 244 E N -1.451 118.765 120.200 0.026 0.000 2.072 244 E HA -0.196 4.153 4.350 -0.001 0.000 0.191 244 E C 1.754 178.470 176.600 0.194 0.000 0.985 244 E CA 1.219 57.687 56.400 0.113 0.000 0.801 244 E CB -0.271 29.573 29.700 0.240 0.000 0.750 244 E HN 0.573 nan 8.360 nan 0.000 0.452 245 F N 1.610 121.578 119.950 0.031 0.000 2.186 245 F HA -0.075 4.451 4.527 -0.001 0.000 0.299 245 F C 2.264 178.070 175.800 0.010 0.000 1.090 245 F CA 1.576 59.556 58.000 -0.032 0.000 1.307 245 F CB -0.005 38.773 39.000 -0.369 0.000 1.019 245 F HN -0.108 nan 8.300 nan 0.000 0.489 246 K N 0.123 120.636 120.400 0.189 0.000 2.057 246 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 246 K C 2.305 178.911 176.600 0.009 0.000 1.050 246 K CA 1.302 57.653 56.287 0.107 0.000 0.935 246 K CB -0.093 32.447 32.500 0.066 0.000 0.715 246 K HN 0.200 nan 8.250 nan 0.000 0.439 247 R N 0.011 120.503 120.500 -0.013 0.000 2.096 247 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 247 R C 2.620 178.846 176.300 -0.124 0.000 1.127 247 R CA 1.913 57.984 56.100 -0.048 0.000 0.968 247 R CB -0.257 30.023 30.300 -0.032 0.000 0.861 247 R HN 0.166 nan 8.270 nan 0.000 0.440 248 K N 0.499 120.762 120.400 -0.229 0.000 2.167 248 K HA -0.058 4.261 4.320 -0.001 0.000 0.203 248 K C 1.490 177.664 176.600 -0.710 0.000 1.052 248 K CA 1.159 57.161 56.287 -0.475 0.000 0.956 248 K CB -0.401 31.741 32.500 -0.596 0.000 0.735 248 K HN 0.360 nan 8.250 nan 0.000 0.451 249 H N -1.463 117.447 119.070 -0.267 0.000 2.893 249 H HA 0.223 4.778 4.556 -0.001 0.000 0.270 249 H C 1.048 176.330 175.328 -0.077 0.000 1.095 249 H CA 0.642 56.548 56.048 -0.237 0.000 1.186 249 H CB 0.839 30.290 29.762 -0.518 0.000 1.562 249 H HN 0.521 nan 8.280 nan 0.000 0.536 250 K N 1.493 121.903 120.400 0.018 0.000 3.069 250 K HA -0.246 4.073 4.320 -0.001 0.000 0.267 250 K C -0.021 176.647 176.600 0.113 0.000 1.082 250 K CA 1.631 57.950 56.287 0.053 0.000 0.782 250 K CB -2.848 29.676 32.500 0.040 0.000 1.230 250 K HN 0.503 nan 8.250 nan 0.000 0.488 251 K N -0.077 120.430 120.400 0.178 0.000 2.427 251 K HA 0.499 4.819 4.320 -0.001 0.000 0.252 251 K C -1.317 175.365 176.600 0.136 0.000 0.931 251 K CA -0.857 55.562 56.287 0.221 0.000 0.793 251 K CB 1.915 34.666 32.500 0.419 0.000 1.211 251 K HN 0.355 nan 8.250 nan 0.000 0.426 252 D N 2.951 123.341 120.400 -0.017 0.000 2.280 252 D HA 0.175 4.814 4.640 -0.001 0.000 0.236 252 D C 0.651 176.712 176.300 -0.399 0.000 1.082 252 D CA -0.687 53.238 54.000 -0.125 0.000 0.834 252 D CB 0.825 41.590 40.800 -0.058 0.000 1.100 252 D HN 0.591 nan 8.370 nan 0.000 0.486 253 I N 0.644 120.886 120.570 -0.547 0.000 3.793 253 I HA 0.093 4.262 4.170 -0.001 0.000 0.315 253 I C 1.153 177.051 176.117 -0.366 0.000 1.275 253 I CA -0.306 60.523 61.300 -0.785 0.000 1.214 253 I CB 0.135 37.594 38.000 -0.901 0.000 1.018 253 I HN 0.090 nan 8.210 nan 0.000 0.439 254 S N 1.893 117.459 115.700 -0.224 0.000 2.392 254 S HA -0.168 4.301 4.470 -0.001 0.000 0.232 254 S C 1.602 176.161 174.600 -0.068 0.000 1.041 254 S CA 1.808 59.940 58.200 -0.114 0.000 1.026 254 S CB -0.287 62.871 63.200 -0.070 0.000 0.845 254 S HN 0.595 nan 8.310 nan 0.000 0.465 255 E N 0.952 121.118 120.200 -0.057 0.000 2.465 255 E HA 0.122 4.471 4.350 -0.001 0.000 0.191 255 E C 0.192 176.806 176.600 0.023 0.000 1.053 255 E CA -0.068 56.330 56.400 -0.005 0.000 0.869 255 E CB -0.237 29.471 29.700 0.013 0.000 0.977 255 E HN 0.319 nan 8.360 nan 0.000 0.483 256 N N 1.785 120.493 118.700 0.014 0.000 2.527 256 N HA 0.054 4.793 4.740 -0.001 0.000 0.236 256 N C 0.649 176.179 175.510 0.033 0.000 0.999 256 N CA -0.029 53.063 53.050 0.071 0.000 0.935 256 N CB 0.698 39.300 38.487 0.190 0.000 1.132 256 N HN -0.104 nan 8.380 nan 0.000 0.511 257 K N 2.122 122.547 120.400 0.041 0.000 2.074 257 K HA -0.193 4.126 4.320 -0.001 0.000 0.209 257 K C 1.762 178.383 176.600 0.035 0.000 1.048 257 K CA 1.297 57.608 56.287 0.039 0.000 0.926 257 K CB 0.168 32.700 32.500 0.054 0.000 0.713 257 K HN 0.458 nan 8.250 nan 0.000 0.444 258 R N 0.704 121.227 120.500 0.039 0.000 2.115 258 R HA -0.083 4.256 4.340 -0.001 0.000 0.230 258 R C 2.183 178.494 176.300 0.019 0.000 1.111 258 R CA 1.194 57.314 56.100 0.032 0.000 0.976 258 R CB -0.123 30.198 30.300 0.034 0.000 0.870 258 R HN 0.200 nan 8.270 nan 0.000 0.445 259 A N 0.243 123.073 122.820 0.017 0.000 1.873 259 A HA -0.080 4.239 4.320 -0.001 0.000 0.215 259 A C 2.208 179.757 177.584 -0.058 0.000 1.186 259 A CA 1.481 53.503 52.037 -0.025 0.000 0.616 259 A CB -0.529 18.448 19.000 -0.039 0.000 0.823 259 A HN 0.207 nan 8.150 nan 0.000 0.442 260 V N 0.182 120.067 119.914 -0.048 0.000 2.407 260 V HA -0.232 3.887 4.120 -0.001 0.000 0.248 260 V C 2.682 178.776 176.094 0.000 0.000 1.055 260 V CA 2.344 64.624 62.300 -0.034 0.000 1.049 260 V CB -0.841 30.970 31.823 -0.019 0.000 0.662 260 V HN 0.634 nan 8.190 nan 0.000 0.455 261 R N 0.789 121.295 120.500 0.009 0.000 2.075 261 R HA -0.092 4.247 4.340 -0.001 0.000 0.232 261 R C 2.344 178.651 176.300 0.012 0.000 1.126 261 R CA 1.645 57.755 56.100 0.017 0.000 0.963 261 R CB -0.514 29.799 30.300 0.022 0.000 0.858 261 R HN 0.443 nan 8.270 nan 0.000 0.435 262 R N -0.244 120.261 120.500 0.008 0.000 2.092 262 R HA -0.091 4.248 4.340 -0.001 0.000 0.231 262 R C 2.127 178.437 176.300 0.017 0.000 1.119 262 R CA 1.320 57.425 56.100 0.009 0.000 0.970 262 R CB -0.561 29.745 30.300 0.010 0.000 0.864 262 R HN 0.180 nan 8.270 nan 0.000 0.440 263 L N 1.261 122.494 121.223 0.016 0.000 2.056 263 L HA -0.125 4.214 4.340 -0.001 0.000 0.207 263 L C 2.409 179.324 176.870 0.076 0.000 1.078 263 L CA 1.696 56.563 54.840 0.045 0.000 0.749 263 L CB -0.452 41.621 42.059 0.024 0.000 0.901 263 L HN -0.000 nan 8.230 nan 0.000 0.433 264 R N -1.251 119.287 120.500 0.064 0.000 2.081 264 R HA -0.158 4.181 4.340 -0.001 0.000 0.235 264 R C 1.994 178.333 176.300 0.065 0.000 1.131 264 R CA 2.001 58.149 56.100 0.079 0.000 0.960 264 R CB -0.449 29.886 30.300 0.058 0.000 0.856 264 R HN 0.408 nan 8.270 nan 0.000 0.436 265 T N 0.619 115.195 114.554 0.035 0.000 2.746 265 T HA -0.120 4.230 4.350 -0.001 0.000 0.267 265 T C 1.796 176.509 174.700 0.022 0.000 1.039 265 T CA 1.462 63.574 62.100 0.020 0.000 1.142 265 T CB -0.280 68.588 68.868 -0.000 0.000 0.866 265 T HN 0.479 nan 8.240 nan 0.000 0.444 266 A N 0.325 123.156 122.820 0.019 0.000 1.969 266 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 266 A C 2.674 180.272 177.584 0.022 0.000 1.169 266 A CA 1.285 53.320 52.037 -0.003 0.000 0.635 266 A CB -1.198 17.786 19.000 -0.026 0.000 0.810 266 A HN 0.628 nan 8.150 nan 0.000 0.445 267 C N -0.848 118.501 119.300 0.082 0.000 2.446 267 C HA -0.059 4.400 4.460 -0.001 0.000 0.277 267 C C 2.684 177.741 174.990 0.111 0.000 1.275 267 C CA 1.139 60.248 59.018 0.152 0.000 1.727 267 C CB -0.813 27.077 27.740 0.251 0.000 2.010 267 C HN 0.696 nan 8.230 nan 0.000 0.486 268 E N 1.250 121.506 120.200 0.094 0.000 2.110 268 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 268 E C 2.308 178.929 176.600 0.035 0.000 0.988 268 E CA 1.199 57.649 56.400 0.085 0.000 0.804 268 E CB -0.348 29.403 29.700 0.085 0.000 0.745 268 E HN 0.626 nan 8.360 nan 0.000 0.458 269 R N -0.053 120.456 120.500 0.015 0.000 2.090 269 R HA -0.033 4.306 4.340 -0.001 0.000 0.228 269 R C 2.309 178.586 176.300 -0.038 0.000 1.110 269 R CA 1.272 57.364 56.100 -0.014 0.000 0.973 269 R CB -0.255 30.033 30.300 -0.021 0.000 0.869 269 R HN 0.136 nan 8.270 nan 0.000 0.440 270 A N 1.448 124.248 122.820 -0.033 0.000 1.902 270 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 270 A C 2.073 179.580 177.584 -0.128 0.000 1.181 270 A CA 1.664 53.668 52.037 -0.055 0.000 0.623 270 A CB -0.541 18.454 19.000 -0.007 0.000 0.818 270 A HN 0.416 nan 8.150 nan 0.000 0.443 271 K N -0.291 120.015 120.400 -0.157 0.000 2.063 271 K HA -0.191 4.128 4.320 -0.001 0.000 0.208 271 K C 2.242 178.693 176.600 -0.248 0.000 1.048 271 K CA 1.529 57.599 56.287 -0.361 0.000 0.928 271 K CB -0.222 32.167 32.500 -0.185 0.000 0.713 271 K HN 0.458 nan 8.250 nan 0.000 0.442 272 R N -0.200 120.233 120.500 -0.112 0.000 2.081 272 R HA -0.082 4.257 4.340 -0.001 0.000 0.235 272 R C 2.338 178.586 176.300 -0.086 0.000 1.131 272 R CA 1.833 57.888 56.100 -0.076 0.000 0.960 272 R CB -0.523 29.747 30.300 -0.048 0.000 0.856 272 R HN 0.273 nan 8.270 nan 0.000 0.436 273 T N 1.842 116.342 114.554 -0.089 0.000 2.788 273 T HA -0.061 4.288 4.350 -0.001 0.000 0.268 273 T C 1.774 176.423 174.700 -0.085 0.000 1.044 273 T CA 0.944 62.999 62.100 -0.074 0.000 1.139 273 T CB -0.092 68.737 68.868 -0.065 0.000 0.867 273 T HN 0.161 nan 8.240 nan 0.000 0.454 274 L N 0.916 122.055 121.223 -0.140 0.000 2.456 274 L HA 0.010 4.349 4.340 -0.001 0.000 0.224 274 L C 2.403 179.221 176.870 -0.086 0.000 1.148 274 L CA 0.507 55.265 54.840 -0.136 0.000 0.825 274 L CB -0.382 41.516 42.059 -0.269 0.000 0.937 274 L HN 0.195 nan 8.230 nan 0.000 0.450 275 S N -0.902 114.749 115.700 -0.081 0.000 2.527 275 S HA -0.049 4.420 4.470 -0.001 0.000 0.222 275 S C 1.798 176.383 174.600 -0.026 0.000 0.985 275 S CA 1.070 59.247 58.200 -0.038 0.000 0.921 275 S CB 0.110 63.291 63.200 -0.032 0.000 0.772 275 S HN 0.618 nan 8.310 nan 0.000 0.529 276 S N -0.981 114.701 115.700 -0.031 0.000 2.687 276 S HA 0.389 4.858 4.470 -0.001 0.000 0.247 276 S C 0.317 174.907 174.600 -0.017 0.000 1.050 276 S CA -0.496 57.691 58.200 -0.021 0.000 1.063 276 S CB 0.603 63.790 63.200 -0.021 0.000 1.039 276 S HN 0.097 nan 8.310 nan 0.000 0.580 277 S N 1.273 116.961 115.700 -0.020 0.000 2.627 277 S HA 0.535 5.004 4.470 -0.001 0.000 0.283 277 S C 0.546 175.142 174.600 -0.007 0.000 1.127 277 S CA -0.205 57.987 58.200 -0.013 0.000 0.863 277 S CB 1.876 65.066 63.200 -0.017 0.000 1.121 277 S HN 0.449 nan 8.310 nan 0.000 0.479 278 T N -1.071 113.485 114.554 0.003 0.000 3.107 278 T HA 0.167 4.516 4.350 -0.001 0.000 0.249 278 T C 0.165 174.877 174.700 0.021 0.000 1.096 278 T CA -0.006 62.103 62.100 0.016 0.000 1.012 278 T CB -0.236 68.644 68.868 0.019 0.000 0.977 278 T HN 0.603 nan 8.240 nan 0.000 0.527 279 Q N 0.253 120.060 119.800 0.010 0.000 2.435 279 Q HA 0.749 5.088 4.340 -0.001 0.000 0.282 279 Q C -1.993 174.008 176.000 0.001 0.000 1.020 279 Q CA -1.245 54.568 55.803 0.018 0.000 0.820 279 Q CB 1.698 30.450 28.738 0.023 0.000 1.436 279 Q HN 0.216 nan 8.270 nan 0.000 0.395 280 A N 0.849 123.673 122.820 0.006 0.000 2.515 280 A HA 0.777 5.096 4.320 -0.001 0.000 0.298 280 A C -1.039 176.533 177.584 -0.018 0.000 1.059 280 A CA -0.580 51.447 52.037 -0.016 0.000 0.698 280 A CB 2.036 21.017 19.000 -0.033 0.000 1.289 280 A HN 0.614 nan 8.150 nan 0.000 0.404 281 S N 0.565 116.234 115.700 -0.052 0.000 2.525 281 S HA 0.698 5.167 4.470 -0.001 0.000 0.290 281 S C -0.498 174.011 174.600 -0.153 0.000 1.152 281 S CA -0.280 57.865 58.200 -0.091 0.000 1.072 281 S CB 0.790 63.938 63.200 -0.088 0.000 1.027 281 S HN 0.500 nan 8.310 nan 0.000 0.500 282 I N 2.522 122.947 120.570 -0.240 0.000 2.410 282 I HA 0.343 4.512 4.170 -0.001 0.000 0.286 282 I C -0.554 175.311 176.117 -0.420 0.000 1.009 282 I CA -0.202 60.906 61.300 -0.319 0.000 1.111 282 I CB 1.601 39.332 38.000 -0.449 0.000 1.262 282 I HN 0.578 nan 8.210 nan 0.000 0.443 283 E N 7.771 127.707 120.200 -0.440 0.000 2.325 283 E HA 0.496 4.845 4.350 -0.001 0.000 0.248 283 E C -1.108 175.209 176.600 -0.472 0.000 0.912 283 E CA -0.349 55.579 56.400 -0.786 0.000 0.782 283 E CB 2.249 31.299 29.700 -1.084 0.000 1.264 283 E HN 0.452 nan 8.360 nan 0.000 0.417 284 I N 2.386 122.826 120.570 -0.218 0.000 2.389 284 I HA 0.259 4.428 4.170 -0.001 0.000 0.288 284 I C -0.356 175.860 176.117 0.165 0.000 0.999 284 I CA -0.978 60.327 61.300 0.008 0.000 1.129 284 I CB 1.379 39.449 38.000 0.117 0.000 1.288 284 I HN 0.285 nan 8.210 nan 0.000 0.444 285 D N 4.628 125.114 120.400 0.144 0.000 2.304 285 D HA 0.120 4.760 4.640 -0.001 0.000 0.250 285 D C 0.332 176.721 176.300 0.150 0.000 1.107 285 D CA 0.224 54.348 54.000 0.208 0.000 0.885 285 D CB 1.257 42.149 40.800 0.154 0.000 1.192 285 D HN 0.511 nan 8.370 nan 0.000 0.436 286 S N 0.856 116.648 115.700 0.152 0.000 3.405 286 S HA -0.218 4.251 4.470 -0.001 0.000 0.373 286 S C 1.100 175.759 174.600 0.098 0.000 0.939 286 S CA -0.100 58.163 58.200 0.105 0.000 1.295 286 S CB -0.876 62.360 63.200 0.060 0.000 0.919 286 S HN 0.505 nan 8.310 nan 0.000 0.535 287 L N 0.430 121.737 121.223 0.140 0.000 2.056 287 L HA 0.253 4.592 4.340 -0.001 0.000 0.207 287 L C 0.404 177.308 176.870 0.057 0.000 1.078 287 L CA 1.860 56.743 54.840 0.072 0.000 0.749 287 L CB 0.029 42.113 42.059 0.042 0.000 0.901 287 L HN 0.668 nan 8.230 nan 0.000 0.433 288 Y N -0.100 120.150 120.300 -0.084 0.000 2.358 288 Y HA 0.292 4.841 4.550 -0.002 0.000 0.324 288 Y C -0.057 175.855 175.900 0.019 0.000 1.123 288 Y CA -1.389 56.654 58.100 -0.096 0.000 1.067 288 Y CB 0.771 39.060 38.460 -0.286 0.000 1.230 288 Y HN 0.324 nan 8.280 nan 0.000 0.429 289 E N 3.919 123.872 120.200 -0.411 0.000 2.440 289 E HA -0.276 4.073 4.350 -0.001 0.000 0.246 289 E C 1.036 177.583 176.600 -0.088 0.000 1.165 289 E CA 1.104 57.332 56.400 -0.287 0.000 0.726 289 E CB -1.297 28.204 29.700 -0.333 0.000 1.271 289 E HN 1.327 nan 8.360 nan 0.000 0.397 290 G N -0.325 108.451 108.800 -0.039 0.000 2.162 290 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.260 290 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.260 290 G C 0.285 175.205 174.900 0.033 0.000 0.976 290 G CA 0.360 45.462 45.100 0.002 0.000 0.655 290 G HN 0.418 nan 8.290 nan 0.000 0.533 291 I N 1.879 122.489 120.570 0.067 0.000 2.325 291 I HA 0.250 4.419 4.170 -0.001 0.000 0.291 291 I C -0.109 176.107 176.117 0.165 0.000 1.019 291 I CA -0.861 60.471 61.300 0.053 0.000 1.302 291 I CB 0.751 38.726 38.000 -0.043 0.000 1.401 291 I HN -0.040 nan 8.210 nan 0.000 0.485 292 D N 5.667 126.159 120.400 0.153 0.000 2.362 292 D HA 0.126 4.765 4.640 -0.001 0.000 0.242 292 D C -0.692 175.893 176.300 0.474 0.000 1.132 292 D CA 0.321 54.496 54.000 0.293 0.000 0.907 292 D CB 1.193 42.104 40.800 0.186 0.000 1.195 292 D HN 0.208 nan 8.370 nan 0.000 0.429 293 F N 2.629 122.816 119.950 0.395 0.000 2.532 293 F HA 0.253 4.779 4.527 -0.002 0.000 0.365 293 F C -1.705 174.307 175.800 0.354 0.000 1.112 293 F CA -0.902 57.325 58.000 0.378 0.000 1.082 293 F CB 0.270 39.477 39.000 0.344 0.000 1.319 293 F HN 0.082 nan 8.300 nan 0.000 0.457 294 Y N 3.863 124.041 120.300 -0.204 0.000 2.328 294 Y HA 0.615 5.164 4.550 -0.001 0.000 0.333 294 Y C 0.500 176.165 175.900 -0.390 0.000 0.958 294 Y CA -0.712 57.232 58.100 -0.261 0.000 1.167 294 Y CB 1.769 40.170 38.460 -0.097 0.000 1.151 294 Y HN 0.612 nan 8.280 nan 0.000 0.470 295 T N 1.068 115.395 114.554 -0.378 0.000 2.637 295 T HA 0.789 5.138 4.350 -0.001 0.000 0.303 295 T C -1.202 173.383 174.700 -0.191 0.000 1.288 295 T CA -0.256 61.663 62.100 -0.301 0.000 1.040 295 T CB 0.967 69.524 68.868 -0.518 0.000 1.644 295 T HN 0.602 nan 8.240 nan 0.000 0.480 296 S N 0.045 115.727 115.700 -0.030 0.000 2.615 296 S HA 0.820 5.290 4.470 -0.001 0.000 0.269 296 S C -1.599 173.142 174.600 0.236 0.000 1.161 296 S CA -0.806 57.421 58.200 0.046 0.000 0.817 296 S CB 1.380 64.599 63.200 0.033 0.000 1.131 296 S HN 1.026 nan 8.310 nan 0.000 0.467 297 I N 1.428 122.130 120.570 0.219 0.000 2.722 297 I HA 0.607 4.776 4.170 -0.001 0.000 0.295 297 I C -0.498 175.703 176.117 0.140 0.000 1.161 297 I CA -0.360 61.098 61.300 0.262 0.000 1.032 297 I CB 2.330 40.573 38.000 0.405 0.000 1.244 297 I HN 1.092 nan 8.210 nan 0.000 0.421 298 T N 2.693 117.317 114.554 0.115 0.000 2.918 298 T HA 0.354 4.703 4.350 -0.001 0.000 0.283 298 T C 1.012 175.775 174.700 0.106 0.000 1.001 298 T CA -0.513 61.637 62.100 0.084 0.000 1.041 298 T CB 1.712 70.620 68.868 0.066 0.000 1.028 298 T HN 0.824 nan 8.240 nan 0.000 0.511 299 R N 0.712 121.268 120.500 0.094 0.000 2.081 299 R HA -0.069 4.270 4.340 -0.001 0.000 0.235 299 R C 2.425 178.825 176.300 0.167 0.000 1.131 299 R CA 1.500 57.688 56.100 0.147 0.000 0.960 299 R CB -1.013 29.347 30.300 0.099 0.000 0.856 299 R HN 0.830 nan 8.270 nan 0.000 0.436 300 A N 1.100 123.976 122.820 0.092 0.000 1.908 300 A HA -0.223 4.097 4.320 -0.001 0.000 0.218 300 A C 2.182 179.783 177.584 0.027 0.000 1.181 300 A CA 1.706 53.777 52.037 0.056 0.000 0.627 300 A CB -0.530 18.489 19.000 0.032 0.000 0.818 300 A HN 0.363 nan 8.150 nan 0.000 0.445 301 R N -1.147 119.369 120.500 0.026 0.000 2.075 301 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 301 R C 1.804 178.060 176.300 -0.074 0.000 1.126 301 R CA 1.831 57.901 56.100 -0.049 0.000 0.963 301 R CB -0.829 29.437 30.300 -0.056 0.000 0.858 301 R HN 0.493 nan 8.270 nan 0.000 0.435 302 F N 1.565 121.451 119.950 -0.107 0.000 2.134 302 F HA -0.126 4.400 4.527 -0.002 0.000 0.299 302 F C 1.588 177.319 175.800 -0.115 0.000 1.097 302 F CA 1.977 59.920 58.000 -0.094 0.000 1.264 302 F CB -0.217 38.786 39.000 0.004 0.000 1.001 302 F HN 0.145 nan 8.300 nan 0.000 0.479 303 E N -0.090 120.025 120.200 -0.142 0.000 2.077 303 E HA -0.267 4.082 4.350 -0.001 0.000 0.193 303 E C 2.151 178.542 176.600 -0.349 0.000 0.989 303 E CA 1.372 57.639 56.400 -0.220 0.000 0.800 303 E CB -0.402 29.323 29.700 0.041 0.000 0.746 303 E HN 0.633 nan 8.360 nan 0.000 0.452 304 E N 1.150 121.211 120.200 -0.231 0.000 2.110 304 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 304 E C 2.094 178.514 176.600 -0.298 0.000 0.988 304 E CA 0.623 56.891 56.400 -0.221 0.000 0.804 304 E CB -0.017 29.597 29.700 -0.142 0.000 0.745 304 E HN 0.210 nan 8.360 nan 0.000 0.458 305 L N 0.396 121.408 121.223 -0.353 0.000 2.265 305 L HA -0.146 4.193 4.340 -0.001 0.000 0.215 305 L C 1.094 177.710 176.870 -0.424 0.000 1.117 305 L CA 1.165 55.798 54.840 -0.344 0.000 0.782 305 L CB -0.167 41.688 42.059 -0.339 0.000 0.914 305 L HN 0.165 nan 8.230 nan 0.000 0.441 306 N N -1.398 116.880 118.700 -0.704 0.000 2.200 306 N HA 0.190 4.929 4.740 -0.001 0.000 0.224 306 N C 1.518 176.436 175.510 -0.986 0.000 1.179 306 N CA 0.444 52.910 53.050 -0.973 0.000 0.877 306 N CB 0.531 37.946 38.487 -1.787 0.000 1.072 306 N HN 0.103 nan 8.380 nan 0.000 0.519 307 A N 1.754 124.220 122.820 -0.591 0.000 1.903 307 A HA -0.292 4.027 4.320 -0.001 0.000 0.219 307 A C 1.895 179.355 177.584 -0.207 0.000 1.191 307 A CA 2.204 54.038 52.037 -0.338 0.000 0.638 307 A CB -0.517 18.368 19.000 -0.192 0.000 0.823 307 A HN 0.501 nan 8.150 nan 0.000 0.451 308 D N 0.305 120.598 120.400 -0.178 0.000 2.117 308 D HA -0.156 4.483 4.640 -0.001 0.000 0.198 308 D C 1.929 178.200 176.300 -0.048 0.000 0.982 308 D CA 1.468 55.416 54.000 -0.086 0.000 0.828 308 D CB -0.807 39.951 40.800 -0.070 0.000 0.967 308 D HN 0.506 nan 8.370 nan 0.000 0.464 309 L N -0.789 120.383 121.223 -0.086 0.000 2.056 309 L HA -0.117 4.222 4.340 -0.001 0.000 0.207 309 L C 2.732 179.699 176.870 0.162 0.000 1.078 309 L CA 0.815 55.688 54.840 0.055 0.000 0.749 309 L CB -0.487 41.671 42.059 0.164 0.000 0.901 309 L HN -0.106 nan 8.230 nan 0.000 0.433 310 F N 0.369 120.244 119.950 -0.124 0.000 2.075 310 F HA -0.158 4.368 4.527 -0.002 0.000 0.297 310 F C 2.813 178.563 175.800 -0.083 0.000 1.113 310 F CA 1.215 59.117 58.000 -0.163 0.000 1.218 310 F CB -1.045 37.808 39.000 -0.244 0.000 0.984 310 F HN 0.004 nan 8.300 nan 0.000 0.472 311 R N 0.361 120.945 120.500 0.139 0.000 2.120 311 R HA -0.092 4.247 4.340 -0.001 0.000 0.234 311 R C 2.347 178.686 176.300 0.064 0.000 1.123 311 R CA 1.244 57.391 56.100 0.078 0.000 0.975 311 R CB -0.758 29.570 30.300 0.046 0.000 0.866 311 R HN 0.334 nan 8.270 nan 0.000 0.446 312 G N -0.540 108.297 108.800 0.062 0.000 2.509 312 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 312 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 312 G C 1.319 176.264 174.900 0.076 0.000 1.124 312 G CA 1.056 46.193 45.100 0.061 0.000 0.776 312 G HN 0.543 nan 8.290 nan 0.000 0.547 313 T N -0.679 113.896 114.554 0.036 0.000 3.007 313 T HA 0.075 4.425 4.350 -0.001 0.000 0.270 313 T C 2.211 177.057 174.700 0.243 0.000 1.107 313 T CA 0.504 62.596 62.100 -0.013 0.000 1.118 313 T CB -0.171 68.546 68.868 -0.251 0.000 0.889 313 T HN 0.236 nan 8.240 nan 0.000 0.506 314 L N 0.480 121.763 121.223 0.100 0.000 2.395 314 L HA 0.067 4.407 4.340 -0.001 0.000 0.218 314 L C 2.398 179.217 176.870 -0.085 0.000 1.130 314 L CA 0.665 55.463 54.840 -0.070 0.000 0.826 314 L CB -0.426 41.536 42.059 -0.162 0.000 0.941 314 L HN 0.175 nan 8.230 nan 0.000 0.451 315 D N 0.662 121.082 120.400 0.034 0.000 2.097 315 D HA -0.113 4.527 4.640 -0.001 0.000 0.197 315 D C -0.389 175.936 176.300 0.041 0.000 0.984 315 D CA 1.346 55.367 54.000 0.035 0.000 0.826 315 D CB -1.240 39.594 40.800 0.057 0.000 0.973 315 D HN 0.233 nan 8.370 nan 0.000 0.460 316 P HA -0.075 nan 4.420 nan 0.000 0.220 316 P C 1.738 179.043 177.300 0.007 0.000 1.148 316 P CA 0.561 63.683 63.100 0.037 0.000 0.803 316 P CB 0.191 31.898 31.700 0.012 0.000 0.782 317 V N 0.262 120.194 119.914 0.030 0.000 2.295 317 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 317 V C 2.220 178.300 176.094 -0.024 0.000 1.049 317 V CA 1.866 64.168 62.300 0.003 0.000 1.024 317 V CB -1.149 30.592 31.823 -0.137 0.000 0.648 317 V HN 0.202 nan 8.190 nan 0.000 0.447 318 E N 0.074 120.224 120.200 -0.083 0.000 2.077 318 E HA -0.278 4.071 4.350 -0.001 0.000 0.193 318 E C 2.254 178.893 176.600 0.064 0.000 0.989 318 E CA 1.383 57.819 56.400 0.060 0.000 0.800 318 E CB -0.174 29.578 29.700 0.087 0.000 0.746 318 E HN 0.526 nan 8.360 nan 0.000 0.452 319 K N 0.852 121.274 120.400 0.036 0.000 2.057 319 K HA -0.115 4.204 4.320 -0.001 0.000 0.206 319 K C 2.167 178.788 176.600 0.035 0.000 1.050 319 K CA 1.078 57.384 56.287 0.032 0.000 0.935 319 K CB -0.081 32.430 32.500 0.017 0.000 0.715 319 K HN 0.080 nan 8.250 nan 0.000 0.439 320 A N 1.219 124.059 122.820 0.034 0.000 1.902 320 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 320 A C 2.094 179.721 177.584 0.073 0.000 1.181 320 A CA 1.301 53.363 52.037 0.043 0.000 0.623 320 A CB -0.615 18.408 19.000 0.039 0.000 0.818 320 A HN 0.309 nan 8.150 nan 0.000 0.443 321 L N -1.099 120.185 121.223 0.101 0.000 2.017 321 L HA -0.196 4.144 4.340 -0.001 0.000 0.208 321 L C 2.800 179.719 176.870 0.082 0.000 1.073 321 L CA 1.884 56.794 54.840 0.117 0.000 0.745 321 L CB -0.445 41.708 42.059 0.156 0.000 0.894 321 L HN 0.487 nan 8.230 nan 0.000 0.432 322 R N 0.215 120.757 120.500 0.070 0.000 2.073 322 R HA -0.193 4.146 4.340 -0.001 0.000 0.234 322 R C 1.840 178.166 176.300 0.044 0.000 1.134 322 R CA 2.038 58.169 56.100 0.052 0.000 0.952 322 R CB -0.201 30.127 30.300 0.045 0.000 0.850 322 R HN 0.299 nan 8.270 nan 0.000 0.433 323 D N 0.108 120.534 120.400 0.042 0.000 2.218 323 D HA -0.105 4.534 4.640 -0.001 0.000 0.204 323 D C 1.342 177.667 176.300 0.041 0.000 0.976 323 D CA 1.378 55.400 54.000 0.037 0.000 0.853 323 D CB -0.036 40.782 40.800 0.031 0.000 0.939 323 D HN 0.436 nan 8.370 nan 0.000 0.481 324 A N 0.234 123.085 122.820 0.051 0.000 2.251 324 A HA 0.004 4.323 4.320 -0.001 0.000 0.209 324 A C 0.643 178.258 177.584 0.051 0.000 1.187 324 A CA 0.034 52.103 52.037 0.055 0.000 0.823 324 A CB -0.233 18.808 19.000 0.068 0.000 0.846 324 A HN 0.139 nan 8.150 nan 0.000 0.486 325 K N -1.092 119.336 120.400 0.047 0.000 3.150 325 K HA -0.158 4.161 4.320 -0.001 0.000 0.267 325 K C -1.039 175.587 176.600 0.044 0.000 1.028 325 K CA 0.707 57.019 56.287 0.041 0.000 0.753 325 K CB -1.962 30.558 32.500 0.034 0.000 1.288 325 K HN 0.522 nan 8.250 nan 0.000 0.473 326 L N -0.104 121.152 121.223 0.055 0.000 2.401 326 L HA 0.399 4.738 4.340 -0.001 0.000 0.266 326 L C 0.278 177.184 176.870 0.060 0.000 0.991 326 L CA -1.031 53.843 54.840 0.058 0.000 0.818 326 L CB 1.818 43.922 42.059 0.075 0.000 1.321 326 L HN 0.081 nan 8.230 nan 0.000 0.413 327 D N 1.400 121.825 120.400 0.042 0.000 2.312 327 D HA 0.127 4.766 4.640 -0.001 0.000 0.248 327 D C 0.621 176.955 176.300 0.056 0.000 1.086 327 D CA -0.329 53.688 54.000 0.028 0.000 0.948 327 D CB 1.694 42.495 40.800 0.001 0.000 1.162 327 D HN 0.483 nan 8.370 nan 0.000 0.446 328 K N 0.132 120.547 120.400 0.026 0.000 2.113 328 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 328 K C 1.924 178.627 176.600 0.171 0.000 1.047 328 K CA 1.588 57.934 56.287 0.098 0.000 0.928 328 K CB -0.154 32.215 32.500 -0.219 0.000 0.716 328 K HN 0.407 nan 8.250 nan 0.000 0.446 329 S N 0.895 116.622 115.700 0.045 0.000 2.507 329 S HA -0.146 4.324 4.470 -0.001 0.000 0.235 329 S C 1.607 176.184 174.600 -0.039 0.000 0.988 329 S CA 0.819 59.028 58.200 0.015 0.000 0.944 329 S CB -0.111 63.077 63.200 -0.019 0.000 0.762 329 S HN 0.320 nan 8.310 nan 0.000 0.526 330 Q N 0.064 119.844 119.800 -0.032 0.000 2.360 330 Q HA 0.296 4.635 4.340 -0.001 0.000 0.202 330 Q C -0.432 175.444 176.000 -0.206 0.000 0.915 330 Q CA -0.073 55.657 55.803 -0.122 0.000 0.943 330 Q CB 0.236 28.954 28.738 -0.033 0.000 1.064 330 Q HN 0.491 nan 8.270 nan 0.000 0.511 331 I N 1.146 121.665 120.570 -0.086 0.000 2.337 331 I HA 0.028 4.197 4.170 -0.001 0.000 0.291 331 I C 0.728 176.731 176.117 -0.191 0.000 1.046 331 I CA 0.218 61.474 61.300 -0.073 0.000 1.324 331 I CB 0.760 38.771 38.000 0.019 0.000 1.409 331 I HN 0.162 nan 8.210 nan 0.000 0.494 332 H N 3.377 122.429 119.070 -0.029 0.000 2.436 332 H HA 0.078 4.633 4.556 -0.001 0.000 0.294 332 H C -0.358 174.921 175.328 -0.082 0.000 1.048 332 H CA 0.802 56.823 56.048 -0.044 0.000 1.353 332 H CB 0.278 30.020 29.762 -0.034 0.000 1.414 332 H HN 0.573 nan 8.280 nan 0.000 0.536 333 D N -0.679 119.723 120.400 0.003 0.000 2.857 333 D HA 0.379 5.018 4.640 -0.001 0.000 0.227 333 D C -0.973 175.229 176.300 -0.164 0.000 1.192 333 D CA -0.437 53.508 54.000 -0.091 0.000 0.857 333 D CB 2.516 43.273 40.800 -0.071 0.000 1.645 333 D HN -0.014 nan 8.370 nan 0.000 0.482 334 I N 1.612 122.038 120.570 -0.241 0.000 2.406 334 I HA 0.455 4.624 4.170 -0.001 0.000 0.290 334 I C -0.825 175.162 176.117 -0.216 0.000 0.999 334 I CA -1.001 60.142 61.300 -0.263 0.000 1.124 334 I CB 1.721 39.481 38.000 -0.399 0.000 1.289 334 I HN 0.038 nan 8.210 nan 0.000 0.441 335 V N 7.100 126.934 119.914 -0.133 0.000 2.448 335 V HA 0.397 4.517 4.120 -0.001 0.000 0.295 335 V C 0.066 176.165 176.094 0.008 0.000 1.025 335 V CA -0.630 61.582 62.300 -0.146 0.000 0.859 335 V CB 1.893 33.661 31.823 -0.092 0.000 0.988 335 V HN 0.486 nan 8.190 nan 0.000 0.431 336 L N 5.524 126.754 121.223 0.012 0.000 2.305 336 L HA 0.641 4.980 4.340 -0.001 0.000 0.281 336 L C -0.494 176.468 176.870 0.154 0.000 1.085 336 L CA -0.286 54.629 54.840 0.126 0.000 0.813 336 L CB 1.438 43.546 42.059 0.082 0.000 1.157 336 L HN 0.375 nan 8.230 nan 0.000 0.436 337 V N 1.186 121.211 119.914 0.186 0.000 3.007 337 V HA 0.882 5.001 4.120 -0.001 0.000 0.311 337 V C 0.074 176.257 176.094 0.147 0.000 1.120 337 V CA -0.545 61.841 62.300 0.142 0.000 0.980 337 V CB 1.855 33.745 31.823 0.112 0.000 1.033 337 V HN 0.983 nan 8.190 nan 0.000 0.429 338 G N 1.938 110.806 108.800 0.113 0.000 3.039 338 G HA2 0.207 4.166 3.960 -0.001 0.000 0.686 338 G HA3 0.207 4.166 3.960 -0.001 0.000 0.686 338 G C 0.699 175.664 174.900 0.109 0.000 1.066 338 G CA -0.044 45.125 45.100 0.115 0.000 0.774 338 G HN 1.535 nan 8.290 nan 0.000 0.591 339 G N 0.510 109.360 108.800 0.083 0.000 2.475 339 G HA2 -0.036 3.923 3.960 -0.001 0.000 0.220 339 G HA3 -0.036 3.923 3.960 -0.001 0.000 0.220 339 G C 2.038 176.998 174.900 0.100 0.000 1.125 339 G CA 1.986 47.120 45.100 0.058 0.000 0.755 339 G HN 1.399 nan 8.290 nan 0.000 0.565 340 S N 0.364 116.158 115.700 0.157 0.000 2.474 340 S HA -0.103 4.367 4.470 -0.001 0.000 0.235 340 S C 2.465 177.159 174.600 0.156 0.000 0.997 340 S CA 1.540 59.872 58.200 0.220 0.000 0.949 340 S CB -0.318 63.092 63.200 0.350 0.000 0.766 340 S HN 0.720 nan 8.310 nan 0.000 0.517 341 T N -0.059 114.587 114.554 0.152 0.000 3.160 341 T HA 0.120 4.469 4.350 -0.001 0.000 0.257 341 T C 1.315 176.046 174.700 0.051 0.000 1.147 341 T CA 0.212 62.394 62.100 0.136 0.000 1.064 341 T CB -0.224 68.771 68.868 0.213 0.000 0.949 341 T HN 0.307 nan 8.240 nan 0.000 0.526 342 R N 0.313 120.839 120.500 0.044 0.000 2.275 342 R HA 0.320 4.659 4.340 -0.001 0.000 0.199 342 R C 0.398 176.693 176.300 -0.009 0.000 0.989 342 R CA 0.097 56.206 56.100 0.015 0.000 1.016 342 R CB -0.244 30.065 30.300 0.016 0.000 0.918 342 R HN 0.452 nan 8.270 nan 0.000 0.473 343 I N 2.803 123.360 120.570 -0.023 0.000 2.581 343 I HA -0.012 4.157 4.170 -0.001 0.000 0.285 343 I C -1.522 174.531 176.117 -0.107 0.000 1.129 343 I CA -1.489 59.775 61.300 -0.061 0.000 1.397 343 I CB 0.965 38.867 38.000 -0.163 0.000 1.399 343 I HN -0.184 nan 8.210 nan 0.000 0.537 344 P HA -0.217 nan 4.420 nan 0.000 0.216 344 P C 1.500 178.743 177.300 -0.095 0.000 1.153 344 P CA 1.110 64.175 63.100 -0.059 0.000 0.858 344 P CB 0.200 31.889 31.700 -0.018 0.000 0.789 345 K N -0.291 120.038 120.400 -0.120 0.000 2.147 345 K HA -0.091 4.228 4.320 -0.001 0.000 0.205 345 K C 1.878 178.333 176.600 -0.242 0.000 1.049 345 K CA 1.265 57.471 56.287 -0.135 0.000 0.936 345 K CB -1.003 31.461 32.500 -0.061 0.000 0.722 345 K HN 0.001 nan 8.250 nan 0.000 0.446 346 I N 0.943 121.271 120.570 -0.403 0.000 2.353 346 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 346 I C 2.064 178.037 176.117 -0.241 0.000 1.119 346 I CA 1.351 62.436 61.300 -0.358 0.000 1.417 346 I CB -0.857 36.923 38.000 -0.366 0.000 1.078 346 I HN 0.371 nan 8.210 nan 0.000 0.421 347 Q N 0.465 120.152 119.800 -0.189 0.000 2.119 347 Q HA -0.232 4.107 4.340 -0.001 0.000 0.201 347 Q C 2.238 178.169 176.000 -0.116 0.000 0.972 347 Q CA 1.418 57.128 55.803 -0.155 0.000 0.847 347 Q CB -0.108 28.569 28.738 -0.102 0.000 0.903 347 Q HN 0.420 nan 8.270 nan 0.000 0.433 348 K N 1.065 121.411 120.400 -0.090 0.000 2.026 348 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 348 K C 2.039 178.620 176.600 -0.032 0.000 1.048 348 K CA 0.963 57.221 56.287 -0.048 0.000 0.929 348 K CB -0.093 32.387 32.500 -0.034 0.000 0.713 348 K HN 0.118 nan 8.250 nan 0.000 0.439 349 L N 0.829 122.022 121.223 -0.049 0.000 2.012 349 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 349 L C 2.538 179.417 176.870 0.016 0.000 1.073 349 L CA 0.811 55.644 54.840 -0.011 0.000 0.748 349 L CB -0.448 41.595 42.059 -0.026 0.000 0.891 349 L HN 0.275 nan 8.230 nan 0.000 0.431 350 L N -0.470 120.704 121.223 -0.082 0.000 2.056 350 L HA -0.223 4.116 4.340 -0.001 0.000 0.207 350 L C 2.539 179.505 176.870 0.160 0.000 1.078 350 L CA 1.702 56.514 54.840 -0.047 0.000 0.749 350 L CB -0.553 41.260 42.059 -0.411 0.000 0.901 350 L HN 0.260 nan 8.230 nan 0.000 0.433 351 Q N -0.942 118.891 119.800 0.055 0.000 2.079 351 Q HA -0.214 4.125 4.340 -0.001 0.000 0.200 351 Q C 1.718 177.788 176.000 0.116 0.000 0.974 351 Q CA 1.890 57.745 55.803 0.088 0.000 0.840 351 Q CB 0.012 28.757 28.738 0.012 0.000 0.898 351 Q HN 0.516 nan 8.270 nan 0.000 0.430 352 D N -0.159 120.289 120.400 0.081 0.000 2.097 352 D HA -0.168 4.471 4.640 -0.001 0.000 0.195 352 D C 1.481 177.812 176.300 0.053 0.000 0.989 352 D CA 0.884 54.917 54.000 0.055 0.000 0.827 352 D CB -0.391 40.433 40.800 0.041 0.000 0.966 352 D HN 0.270 nan 8.370 nan 0.000 0.456 353 F N 0.309 120.237 119.950 -0.037 0.000 2.154 353 F HA -0.180 4.346 4.527 -0.001 0.000 0.301 353 F C 1.483 177.140 175.800 -0.239 0.000 1.087 353 F CA 1.165 59.083 58.000 -0.137 0.000 1.274 353 F CB -0.214 38.691 39.000 -0.158 0.000 1.009 353 F HN -0.156 nan 8.300 nan 0.000 0.485 354 F N 1.522 121.496 119.950 0.039 0.000 2.663 354 F HA 0.184 4.710 4.527 -0.001 0.000 0.299 354 F C 0.592 176.343 175.800 -0.082 0.000 1.143 354 F CA -0.156 57.820 58.000 -0.041 0.000 1.387 354 F CB -0.905 38.126 39.000 0.052 0.000 1.019 354 F HN -0.026 nan 8.300 nan 0.000 0.523 355 N N 0.746 119.443 118.700 -0.004 0.000 2.727 355 N HA -0.220 4.519 4.740 -0.001 0.000 0.249 355 N C 1.278 176.798 175.510 0.017 0.000 1.048 355 N CA 1.087 54.125 53.050 -0.020 0.000 0.714 355 N CB -1.453 36.998 38.487 -0.060 0.000 0.959 355 N HN 0.627 nan 8.380 nan 0.000 0.544 356 G N -0.912 107.912 108.800 0.040 0.000 2.175 356 G HA2 -0.369 3.590 3.960 -0.001 0.000 0.244 356 G HA3 -0.369 3.590 3.960 -0.001 0.000 0.244 356 G C 0.041 174.955 174.900 0.023 0.000 0.982 356 G CA 0.559 45.673 45.100 0.025 0.000 0.641 356 G HN 0.676 nan 8.290 nan 0.000 0.527 357 K N 1.151 121.580 120.400 0.047 0.000 2.489 357 K HA 0.221 4.540 4.320 -0.001 0.000 0.278 357 K C 0.447 177.028 176.600 -0.032 0.000 1.000 357 K CA -0.004 56.286 56.287 0.006 0.000 1.012 357 K CB 0.310 32.812 32.500 0.002 0.000 0.903 357 K HN 0.209 nan 8.250 nan 0.000 0.485 358 E N 3.247 123.417 120.200 -0.050 0.000 2.390 358 E HA 0.097 4.446 4.350 -0.001 0.000 0.261 358 E C -0.154 176.382 176.600 -0.107 0.000 1.076 358 E CA -0.109 56.253 56.400 -0.064 0.000 0.905 358 E CB 0.694 30.363 29.700 -0.051 0.000 0.984 358 E HN 0.445 nan 8.360 nan 0.000 0.427 359 L N 1.952 123.109 121.223 -0.110 0.000 2.334 359 L HA 0.329 4.668 4.340 -0.001 0.000 0.275 359 L C 0.664 177.433 176.870 -0.168 0.000 1.036 359 L CA -0.608 54.142 54.840 -0.150 0.000 0.807 359 L CB 0.866 42.848 42.059 -0.129 0.000 1.231 359 L HN 0.196 nan 8.230 nan 0.000 0.438 360 N N 3.014 121.553 118.700 -0.270 0.000 2.415 360 N HA 0.122 4.861 4.740 -0.001 0.000 0.246 360 N C -0.071 175.278 175.510 -0.268 0.000 1.078 360 N CA -0.076 52.711 53.050 -0.437 0.000 0.942 360 N CB 0.835 38.728 38.487 -0.990 0.000 1.140 360 N HN 0.623 nan 8.380 nan 0.000 0.501 361 K N -0.640 119.734 120.400 -0.044 0.000 2.625 361 K HA 0.089 4.408 4.320 -0.001 0.000 0.190 361 K C 0.669 177.340 176.600 0.119 0.000 1.174 361 K CA -0.278 56.049 56.287 0.066 0.000 1.103 361 K CB 0.010 32.513 32.500 0.006 0.000 0.900 361 K HN 0.247 nan 8.250 nan 0.000 0.540 362 S N 0.573 116.385 115.700 0.185 0.000 2.453 362 S HA 0.104 4.573 4.470 -0.001 0.000 0.231 362 S C 0.915 175.542 174.600 0.046 0.000 1.005 362 S CA -0.010 58.256 58.200 0.109 0.000 0.949 362 S CB -0.516 62.753 63.200 0.116 0.000 0.774 362 S HN 0.319 nan 8.310 nan 0.000 0.510 363 I N 3.033 123.618 120.570 0.026 0.000 2.342 363 I HA 0.199 4.368 4.170 -0.001 0.000 0.291 363 I C -0.377 175.730 176.117 -0.017 0.000 1.010 363 I CA -0.761 60.455 61.300 -0.140 0.000 1.308 363 I CB 0.555 38.225 38.000 -0.551 0.000 1.400 363 I HN 0.018 nan 8.210 nan 0.000 0.488 364 N N 8.556 127.255 118.700 -0.003 0.000 2.223 364 N HA -0.074 4.665 4.740 -0.001 0.000 0.271 364 N C -1.678 173.848 175.510 0.026 0.000 1.315 364 N CA -0.650 52.409 53.050 0.015 0.000 0.835 364 N CB 0.508 39.000 38.487 0.008 0.000 1.066 364 N HN 0.352 nan 8.380 nan 0.000 0.486 365 P HA -0.143 nan 4.420 nan 0.000 0.218 365 P C 0.546 177.880 177.300 0.056 0.000 1.148 365 P CA 1.126 64.268 63.100 0.070 0.000 0.822 365 P CB 0.187 31.939 31.700 0.086 0.000 0.784 366 D N -0.897 119.522 120.400 0.031 0.000 2.363 366 D HA -0.112 4.527 4.640 -0.001 0.000 0.226 366 D C 1.100 177.414 176.300 0.022 0.000 1.020 366 D CA 0.776 54.786 54.000 0.018 0.000 0.892 366 D CB -0.622 40.155 40.800 -0.038 0.000 0.900 366 D HN 0.293 nan 8.370 nan 0.000 0.531 367 E N -0.500 119.719 120.200 0.032 0.000 2.539 367 E HA 0.308 4.657 4.350 -0.001 0.000 0.215 367 E C 1.770 178.416 176.600 0.078 0.000 0.965 367 E CA 0.196 56.627 56.400 0.052 0.000 1.019 367 E CB 0.620 30.357 29.700 0.061 0.000 1.059 367 E HN 0.237 nan 8.360 nan 0.000 0.496 368 A N 1.016 123.861 122.820 0.041 0.000 1.933 368 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 368 A C 2.332 179.945 177.584 0.048 0.000 1.175 368 A CA 1.119 53.159 52.037 0.005 0.000 0.628 368 A CB -0.502 18.513 19.000 0.024 0.000 0.814 368 A HN 0.108 nan 8.150 nan 0.000 0.444 369 V N -0.286 119.656 119.914 0.046 0.000 2.307 369 V HA -0.225 3.895 4.120 -0.001 0.000 0.245 369 V C 3.059 179.178 176.094 0.041 0.000 1.045 369 V CA 1.944 64.260 62.300 0.027 0.000 1.024 369 V CB -1.182 30.643 31.823 0.004 0.000 0.651 369 V HN 0.607 nan 8.190 nan 0.000 0.449 370 A N -1.191 121.661 122.820 0.054 0.000 1.972 370 A HA -0.258 4.062 4.320 -0.001 0.000 0.219 370 A C 2.150 179.785 177.584 0.085 0.000 1.169 370 A CA 1.931 53.997 52.037 0.048 0.000 0.635 370 A CB -0.741 18.279 19.000 0.034 0.000 0.810 370 A HN 0.617 nan 8.150 nan 0.000 0.446 371 Y N 0.801 121.083 120.300 -0.030 0.000 2.097 371 Y HA -0.104 4.445 4.550 -0.001 0.000 0.282 371 Y C 2.518 178.404 175.900 -0.022 0.000 1.152 371 Y CA 1.526 59.609 58.100 -0.029 0.000 1.136 371 Y CB -0.877 37.545 38.460 -0.063 0.000 0.975 371 Y HN 0.228 nan 8.280 nan 0.000 0.498 372 G N -0.604 108.346 108.800 0.250 0.000 2.408 372 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.217 372 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.217 372 G C 1.836 176.760 174.900 0.041 0.000 1.150 372 G CA 0.921 46.100 45.100 0.132 0.000 0.776 372 G HN 0.603 nan 8.290 nan 0.000 0.542 373 A N 1.191 124.023 122.820 0.021 0.000 1.933 373 A HA 0.249 4.568 4.320 -0.001 0.000 0.218 373 A C 2.796 180.370 177.584 -0.017 0.000 1.175 373 A CA 2.221 54.249 52.037 -0.016 0.000 0.628 373 A CB -0.715 18.274 19.000 -0.017 0.000 0.814 373 A HN 0.743 nan 8.150 nan 0.000 0.444 374 A N -0.591 122.228 122.820 -0.002 0.000 1.898 374 A HA 0.024 4.344 4.320 -0.001 0.000 0.216 374 A C 2.229 179.797 177.584 -0.027 0.000 1.181 374 A CA 1.717 53.752 52.037 -0.004 0.000 0.620 374 A CB -0.892 18.100 19.000 -0.013 0.000 0.819 374 A HN 0.372 nan 8.150 nan 0.000 0.442 375 V N -0.194 119.690 119.914 -0.049 0.000 2.295 375 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 375 V C 2.755 178.713 176.094 -0.225 0.000 1.049 375 V CA 2.396 64.565 62.300 -0.218 0.000 1.024 375 V CB -0.765 30.999 31.823 -0.097 0.000 0.648 375 V HN 0.689 nan 8.190 nan 0.000 0.447 376 Q N 0.343 120.074 119.800 -0.115 0.000 2.124 376 Q HA -0.112 4.228 4.340 -0.001 0.000 0.202 376 Q C 2.095 178.039 176.000 -0.093 0.000 0.977 376 Q CA 1.999 57.743 55.803 -0.099 0.000 0.850 376 Q CB -0.580 28.114 28.738 -0.073 0.000 0.901 376 Q HN 0.614 nan 8.270 nan 0.000 0.429 377 A N -0.015 122.760 122.820 -0.075 0.000 1.933 377 A HA -0.022 4.297 4.320 -0.001 0.000 0.218 377 A C 2.236 179.783 177.584 -0.061 0.000 1.175 377 A CA 1.690 53.696 52.037 -0.052 0.000 0.628 377 A CB -0.992 17.991 19.000 -0.027 0.000 0.814 377 A HN 0.490 nan 8.150 nan 0.000 0.444 378 A N -0.017 122.742 122.820 -0.102 0.000 1.898 378 A HA -0.021 4.298 4.320 -0.001 0.000 0.216 378 A C 2.093 179.600 177.584 -0.128 0.000 1.181 378 A CA 1.357 53.331 52.037 -0.105 0.000 0.620 378 A CB -0.558 18.325 19.000 -0.195 0.000 0.819 378 A HN 0.482 nan 8.150 nan 0.000 0.442 379 I N -0.180 120.287 120.570 -0.173 0.000 2.208 379 I HA -0.263 3.906 4.170 -0.001 0.000 0.245 379 I C 2.126 178.201 176.117 -0.070 0.000 1.097 379 I CA 1.233 62.458 61.300 -0.125 0.000 1.363 379 I CB -0.314 37.614 38.000 -0.119 0.000 1.051 379 I HN 0.275 nan 8.210 nan 0.000 0.413 380 L N -0.324 120.863 121.223 -0.059 0.000 2.376 380 L HA -0.035 4.304 4.340 -0.001 0.000 0.219 380 L C 1.401 178.254 176.870 -0.028 0.000 1.133 380 L CA 0.162 54.980 54.840 -0.037 0.000 0.816 380 L CB -0.448 41.591 42.059 -0.033 0.000 0.933 380 L HN 0.131 nan 8.230 nan 0.000 0.449 381 S N 0.000 115.682 115.700 -0.031 0.000 2.498 381 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 381 S CA 0.000 58.189 58.200 -0.018 0.000 1.107 381 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 381 S HN 0.000 nan 8.310 nan 0.000 0.517