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 1sch_1_A DATA FIRST_RESID 2 DATA SEQUENCE LSSNFYATKc PNALSTIKSA VNSAVAKEAR MGASLLRLHF HDcFVQGcDA DATA SEQUENCE SVLLDDTSNF TGEKTAGPNA NSIRGFEVID TIKSQVESLc PGVVScADIL DATA SEQUENCE AVAARDSVVA LGGASWNVLL GRRDSTTASL SSANSDLPAP FFNLSGLISA DATA SEQUENCE FSNKGFTTKE LVTLSGAHTI GQAQcTAFRT RIYNESNIDP TYAKSLQANc DATA SEQUENCE PSVGGDTNLS PFDVTTPNKF DNAYYINLRN KKGLLHSDQQ LFNGVSTDSQ DATA SEQUENCE VTAYSNNAAT FNTDFGNAMI KMGNLSPLTG TSGQIRTNcR KTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.864 176.870 -0.010 0.000 1.165 2 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 2 L CB 0.000 42.016 42.059 -0.072 0.000 0.961 3 S N -0.759 114.949 115.700 0.015 0.000 2.570 3 S HA 0.547 5.017 4.470 0.000 0.000 0.286 3 S C 0.325 174.957 174.600 0.052 0.000 1.099 3 S CA -0.497 57.736 58.200 0.057 0.000 0.913 3 S CB 2.000 65.259 63.200 0.099 0.000 1.085 3 S HN 0.522 nan 8.310 nan 0.000 0.480 4 S N 1.442 117.170 115.700 0.047 0.000 2.428 4 S HA -0.065 4.406 4.470 0.000 0.000 0.230 4 S C 1.251 175.883 174.600 0.054 0.000 1.014 4 S CA 0.908 59.136 58.200 0.046 0.000 0.957 4 S CB -0.561 62.663 63.200 0.040 0.000 0.784 4 S HN 0.893 nan 8.310 nan 0.000 0.499 5 N N 0.295 119.025 118.700 0.051 0.000 2.380 5 N HA 0.110 4.850 4.740 0.000 0.000 0.255 5 N C 0.647 176.169 175.510 0.020 0.000 1.158 5 N CA -0.334 52.740 53.050 0.039 0.000 0.878 5 N CB -0.329 38.168 38.487 0.016 0.000 1.138 5 N HN 0.269 nan 8.380 nan 0.000 0.509 6 F N 1.358 121.213 119.950 -0.159 0.000 2.161 6 F HA -0.121 4.406 4.527 0.000 0.000 0.300 6 F C 0.738 176.352 175.800 -0.311 0.000 1.089 6 F CA 1.378 59.198 58.000 -0.301 0.000 1.282 6 F CB 0.112 38.804 39.000 -0.513 0.000 1.010 6 F HN -0.011 nan 8.300 nan 0.000 0.485 7 Y N -0.427 119.954 120.300 0.134 0.000 2.468 7 Y HA 0.402 4.952 4.550 0.000 0.000 0.268 7 Y C 1.994 177.886 175.900 -0.014 0.000 1.177 7 Y CA -0.141 57.984 58.100 0.043 0.000 1.265 7 Y CB -1.162 37.370 38.460 0.120 0.000 1.103 7 Y HN 0.119 nan 8.280 nan 0.000 0.522 8 A N -0.134 122.733 122.820 0.078 0.000 1.917 8 A HA -0.225 4.095 4.320 0.000 0.000 0.219 8 A C 2.190 179.784 177.584 0.016 0.000 1.182 8 A CA 2.767 54.828 52.037 0.040 0.000 0.633 8 A CB -0.851 18.154 19.000 0.008 0.000 0.819 8 A HN 0.383 nan 8.150 nan 0.000 0.448 9 T N -0.993 113.551 114.554 -0.017 0.000 3.004 9 T HA 0.031 4.381 4.350 0.000 0.000 0.243 9 T C 1.891 176.585 174.700 -0.009 0.000 1.020 9 T CA 1.067 63.151 62.100 -0.025 0.000 1.145 9 T CB -0.088 68.746 68.868 -0.057 0.000 0.876 9 T HN 0.489 nan 8.240 nan 0.000 0.449 10 K N 0.109 120.506 120.400 -0.006 0.000 2.103 10 K HA 0.013 4.333 4.320 0.000 0.000 0.207 10 K C 0.750 177.383 176.600 0.055 0.000 1.048 10 K CA 0.757 57.063 56.287 0.033 0.000 0.930 10 K CB -0.020 32.530 32.500 0.082 0.000 0.716 10 K HN 0.254 nan 8.250 nan 0.000 0.444 11 c N 0.413 119.059 118.600 0.078 0.000 3.238 11 c HA 0.254 4.824 4.570 0.000 0.000 0.308 11 c C -2.189 171.926 174.090 0.042 0.000 0.971 11 c CA -1.614 54.733 56.329 0.030 0.000 1.207 11 c CB 0.439 42.926 42.510 -0.038 0.000 1.696 11 c HN 0.166 nan 8.230 nan 0.000 0.609 12 P HA -0.132 nan 4.420 nan 0.000 0.216 12 P C 1.053 178.364 177.300 0.019 0.000 1.157 12 P CA 1.727 64.844 63.100 0.028 0.000 0.880 12 P CB 0.152 31.860 31.700 0.012 0.000 0.791 13 N N -1.410 117.291 118.700 0.002 0.000 2.449 13 N HA 0.072 4.812 4.740 0.000 0.000 0.191 13 N C 1.410 176.907 175.510 -0.021 0.000 1.161 13 N CA 0.602 53.646 53.050 -0.009 0.000 0.863 13 N CB -0.562 37.916 38.487 -0.014 0.000 0.980 13 N HN 0.073 nan 8.380 nan 0.000 0.458 14 A N 1.505 124.309 122.820 -0.027 0.000 1.849 14 A HA -0.160 4.160 4.320 0.000 0.000 0.217 14 A C 2.166 179.727 177.584 -0.039 0.000 1.202 14 A CA 1.156 53.153 52.037 -0.067 0.000 0.629 14 A CB -0.826 18.098 19.000 -0.128 0.000 0.834 14 A HN 0.263 nan 8.150 nan 0.000 0.447 15 L N -0.284 120.939 121.223 -0.000 0.000 2.042 15 L HA -0.196 4.144 4.340 0.000 0.000 0.210 15 L C 2.860 179.715 176.870 -0.024 0.000 1.076 15 L CA 1.635 56.472 54.840 -0.005 0.000 0.749 15 L CB -0.844 41.224 42.059 0.014 0.000 0.893 15 L HN 0.385 nan 8.230 nan 0.000 0.432 16 S N -0.430 115.257 115.700 -0.020 0.000 2.359 16 S HA -0.180 4.290 4.470 0.000 0.000 0.224 16 S C 2.026 176.609 174.600 -0.029 0.000 1.035 16 S CA 1.943 60.128 58.200 -0.025 0.000 1.018 16 S CB -0.515 62.674 63.200 -0.019 0.000 0.876 16 S HN 0.460 nan 8.310 nan 0.000 0.448 17 T N 2.950 117.486 114.554 -0.030 0.000 2.652 17 T HA -0.011 4.339 4.350 0.000 0.000 0.267 17 T C 1.796 176.475 174.700 -0.034 0.000 1.039 17 T CA 1.326 63.407 62.100 -0.031 0.000 1.153 17 T CB -0.549 68.298 68.868 -0.035 0.000 0.863 17 T HN 0.308 nan 8.240 nan 0.000 0.428 18 I N 0.882 121.428 120.570 -0.040 0.000 2.208 18 I HA -0.214 3.956 4.170 0.000 0.000 0.245 18 I C 2.671 178.761 176.117 -0.045 0.000 1.097 18 I CA 1.373 62.648 61.300 -0.042 0.000 1.363 18 I CB -0.369 37.603 38.000 -0.047 0.000 1.051 18 I HN 0.212 nan 8.210 nan 0.000 0.413 19 K N 0.814 121.184 120.400 -0.049 0.000 2.026 19 K HA -0.173 4.147 4.320 0.000 0.000 0.208 19 K C 2.315 178.890 176.600 -0.043 0.000 1.048 19 K CA 1.894 58.148 56.287 -0.054 0.000 0.929 19 K CB 0.000 32.466 32.500 -0.057 0.000 0.713 19 K HN 0.150 nan 8.250 nan 0.000 0.439 20 S N 0.380 116.060 115.700 -0.034 0.000 2.368 20 S HA -0.134 4.336 4.470 0.000 0.000 0.225 20 S C 1.983 176.568 174.600 -0.024 0.000 1.030 20 S CA 1.193 59.377 58.200 -0.027 0.000 0.999 20 S CB -0.232 62.955 63.200 -0.022 0.000 0.844 20 S HN 0.520 nan 8.310 nan 0.000 0.459 21 A N 0.888 123.693 122.820 -0.024 0.000 1.930 21 A HA -0.012 4.308 4.320 0.000 0.000 0.217 21 A C 2.297 179.869 177.584 -0.020 0.000 1.175 21 A CA 1.284 53.309 52.037 -0.020 0.000 0.627 21 A CB -0.686 18.303 19.000 -0.019 0.000 0.815 21 A HN 0.351 nan 8.150 nan 0.000 0.443 22 V N 0.661 120.558 119.914 -0.028 0.000 2.323 22 V HA -0.203 3.917 4.120 0.000 0.000 0.244 22 V C 2.288 178.365 176.094 -0.027 0.000 1.041 22 V CA 1.999 64.281 62.300 -0.030 0.000 1.025 22 V CB -0.946 30.850 31.823 -0.045 0.000 0.656 22 V HN 0.514 nan 8.190 nan 0.000 0.451 23 N N 1.001 119.683 118.700 -0.030 0.000 2.104 23 N HA -0.151 4.589 4.740 0.000 0.000 0.190 23 N C 2.149 177.650 175.510 -0.016 0.000 1.024 23 N CA 1.958 54.993 53.050 -0.025 0.000 0.853 23 N CB -0.504 37.966 38.487 -0.027 0.000 1.008 23 N HN 0.638 nan 8.380 nan 0.000 0.424 24 S N 0.058 115.749 115.700 -0.014 0.000 2.383 24 S HA 0.033 4.504 4.470 0.000 0.000 0.227 24 S C 2.097 176.694 174.600 -0.006 0.000 1.026 24 S CA 0.998 59.193 58.200 -0.009 0.000 0.981 24 S CB -0.424 62.771 63.200 -0.008 0.000 0.818 24 S HN 0.358 nan 8.310 nan 0.000 0.472 25 A N 1.501 124.317 122.820 -0.008 0.000 1.855 25 A HA 0.074 4.394 4.320 0.000 0.000 0.215 25 A C 2.404 179.986 177.584 -0.002 0.000 1.191 25 A CA 1.506 53.540 52.037 -0.005 0.000 0.613 25 A CB -1.247 17.748 19.000 -0.007 0.000 0.829 25 A HN 0.617 nan 8.150 nan 0.000 0.442 26 V N -0.306 119.606 119.914 -0.004 0.000 2.913 26 V HA 0.002 4.123 4.120 0.000 0.000 0.260 26 V C 2.454 178.550 176.094 0.003 0.000 1.098 26 V CA 1.873 64.173 62.300 0.001 0.000 1.121 26 V CB -0.494 31.328 31.823 -0.002 0.000 0.714 26 V HN 0.564 nan 8.190 nan 0.000 0.487 27 A N -0.458 122.362 122.820 -0.000 0.000 2.016 27 A HA -0.057 4.263 4.320 0.000 0.000 0.217 27 A C 2.221 179.808 177.584 0.004 0.000 1.162 27 A CA 1.416 53.454 52.037 0.001 0.000 0.662 27 A CB -0.257 18.742 19.000 -0.002 0.000 0.812 27 A HN 0.599 nan 8.150 nan 0.000 0.450 28 K N -0.875 119.527 120.400 0.004 0.000 2.128 28 K HA 0.064 4.384 4.320 0.000 0.000 0.202 28 K C 0.511 177.116 176.600 0.008 0.000 1.050 28 K CA 0.886 57.176 56.287 0.006 0.000 0.966 28 K CB 0.315 32.818 32.500 0.005 0.000 0.759 28 K HN 0.490 nan 8.250 nan 0.000 0.454 29 E N -0.141 120.064 120.200 0.009 0.000 2.409 29 E HA 0.258 4.608 4.350 0.000 0.000 0.259 29 E C -0.223 176.386 176.600 0.016 0.000 0.932 29 E CA -0.288 56.120 56.400 0.013 0.000 0.809 29 E CB 1.381 31.087 29.700 0.012 0.000 1.341 29 E HN 0.154 nan 8.360 nan 0.000 0.405 30 A N 5.024 127.856 122.820 0.020 0.000 1.978 30 A HA -0.182 4.138 4.320 0.000 0.000 0.220 30 A C 2.007 179.613 177.584 0.036 0.000 1.170 30 A CA 1.057 53.111 52.037 0.027 0.000 0.636 30 A CB -0.212 18.806 19.000 0.030 0.000 0.810 30 A HN 0.609 nan 8.150 nan 0.000 0.448 31 R N -1.264 119.257 120.500 0.035 0.000 2.148 31 R HA -0.104 4.236 4.340 0.000 0.000 0.227 31 R C 1.866 178.186 176.300 0.034 0.000 1.103 31 R CA 1.621 57.747 56.100 0.044 0.000 0.983 31 R CB -0.379 29.945 30.300 0.041 0.000 0.874 31 R HN 0.528 nan 8.270 nan 0.000 0.451 32 M N -0.157 119.455 119.600 0.019 0.000 2.358 32 M HA -0.028 4.453 4.480 0.000 0.000 0.264 32 M C 1.762 178.068 176.300 0.010 0.000 1.064 32 M CA 1.458 56.761 55.300 0.005 0.000 1.093 32 M CB -0.667 31.933 32.600 -0.001 0.000 1.401 32 M HN 0.116 nan 8.290 nan 0.000 0.440 33 G N -0.923 107.891 108.800 0.024 0.000 2.408 33 G HA2 -0.041 3.920 3.960 0.000 0.000 0.217 33 G HA3 -0.041 3.920 3.960 0.000 0.000 0.217 33 G C 1.528 176.462 174.900 0.056 0.000 1.150 33 G CA 0.812 45.931 45.100 0.031 0.000 0.776 33 G HN 0.625 nan 8.290 nan 0.000 0.542 34 A N 0.921 123.782 122.820 0.069 0.000 1.873 34 A HA 0.060 4.380 4.320 0.000 0.000 0.215 34 A C 2.699 180.323 177.584 0.066 0.000 1.186 34 A CA 2.122 54.212 52.037 0.088 0.000 0.616 34 A CB -0.647 18.409 19.000 0.093 0.000 0.823 34 A HN 0.292 nan 8.150 nan 0.000 0.442 35 S N 0.274 115.993 115.700 0.031 0.000 2.365 35 S HA -0.170 4.300 4.470 0.000 0.000 0.225 35 S C 1.835 176.420 174.600 -0.025 0.000 1.039 35 S CA 1.672 59.862 58.200 -0.017 0.000 1.033 35 S CB -0.561 62.604 63.200 -0.058 0.000 0.887 35 S HN 0.502 nan 8.310 nan 0.000 0.447 36 L N 0.653 121.873 121.223 -0.005 0.000 2.046 36 L HA -0.101 4.239 4.340 0.000 0.000 0.208 36 L C 2.446 179.366 176.870 0.084 0.000 1.077 36 L CA 0.740 55.587 54.840 0.012 0.000 0.747 36 L CB -0.584 41.478 42.059 0.006 0.000 0.896 36 L HN 0.283 nan 8.230 nan 0.000 0.432 37 L N 0.333 121.626 121.223 0.118 0.000 2.042 37 L HA -0.221 4.119 4.340 0.000 0.000 0.210 37 L C 2.693 179.702 176.870 0.232 0.000 1.076 37 L CA 1.779 56.740 54.840 0.203 0.000 0.749 37 L CB -0.716 41.476 42.059 0.221 0.000 0.893 37 L HN 0.144 nan 8.230 nan 0.000 0.432 38 R N -1.091 119.511 120.500 0.170 0.000 2.092 38 R HA -0.146 4.194 4.340 0.000 0.000 0.231 38 R C 2.260 178.661 176.300 0.168 0.000 1.119 38 R CA 1.375 57.596 56.100 0.203 0.000 0.970 38 R CB -0.345 30.016 30.300 0.102 0.000 0.864 38 R HN 0.392 nan 8.270 nan 0.000 0.440 39 L N 0.751 122.015 121.223 0.068 0.000 2.079 39 L HA -0.231 4.109 4.340 0.000 0.000 0.210 39 L C 2.304 179.286 176.870 0.188 0.000 1.081 39 L CA 1.998 56.865 54.840 0.046 0.000 0.752 39 L CB -0.796 41.251 42.059 -0.021 0.000 0.896 39 L HN 0.329 nan 8.230 nan 0.000 0.433 40 H N -2.053 117.096 119.070 0.131 0.000 2.389 40 H HA -0.229 4.328 4.556 0.000 0.000 0.299 40 H C 2.166 177.618 175.328 0.208 0.000 1.081 40 H CA 1.664 57.806 56.048 0.158 0.000 1.345 40 H CB -0.011 29.850 29.762 0.165 0.000 1.393 40 H HN 0.403 nan 8.280 nan 0.000 0.520 41 F N 1.543 121.489 119.950 -0.006 0.000 2.102 41 F HA -0.196 4.331 4.527 0.000 0.000 0.298 41 F C 2.358 178.144 175.800 -0.024 0.000 1.105 41 F CA 1.735 59.664 58.000 -0.119 0.000 1.239 41 F CB -0.956 37.978 39.000 -0.110 0.000 0.991 41 F HN 0.227 nan 8.300 nan 0.000 0.474 42 H N -1.157 117.679 119.070 -0.390 0.000 2.457 42 H HA -0.141 4.415 4.556 0.000 0.000 0.294 42 H C 1.659 176.879 175.328 -0.181 0.000 1.064 42 H CA 1.290 57.087 56.048 -0.418 0.000 1.330 42 H CB -0.124 29.525 29.762 -0.188 0.000 1.395 42 H HN 0.361 nan 8.280 nan 0.000 0.541 43 D N 0.300 120.733 120.400 0.055 0.000 2.103 43 D HA -0.107 4.533 4.640 0.000 0.000 0.199 43 D C 2.275 178.591 176.300 0.028 0.000 0.978 43 D CA 0.908 54.953 54.000 0.075 0.000 0.829 43 D CB -0.349 40.540 40.800 0.148 0.000 0.981 43 D HN 0.200 nan 8.370 nan 0.000 0.464 44 c N -0.326 118.267 118.600 -0.011 0.000 2.440 44 c HA -0.010 4.560 4.570 0.000 0.000 0.278 44 c C 2.376 176.505 174.090 0.064 0.000 1.295 44 c CA 0.023 56.362 56.329 0.017 0.000 1.738 44 c CB -1.461 41.031 42.510 -0.031 0.000 1.987 44 c HN 0.286 nan 8.230 nan 0.000 0.492 45 F N 0.835 120.631 119.950 -0.257 0.000 2.699 45 F HA 0.092 4.619 4.527 0.000 0.000 0.298 45 F C 0.768 176.441 175.800 -0.211 0.000 1.154 45 F CA 0.764 58.594 58.000 -0.282 0.000 1.457 45 F CB -0.088 38.582 39.000 -0.549 0.000 1.106 45 F HN -0.031 nan 8.300 nan 0.000 0.585 46 V N 0.985 120.876 119.914 -0.038 0.000 2.380 46 V HA 0.162 4.282 4.120 0.000 0.000 0.286 46 V C -0.196 175.884 176.094 -0.023 0.000 1.015 46 V CA -0.996 61.279 62.300 -0.042 0.000 0.834 46 V CB 0.995 32.798 31.823 -0.032 0.000 1.009 46 V HN 0.396 nan 8.190 nan 0.000 0.428 47 Q N 3.228 123.006 119.800 -0.036 0.000 2.435 47 Q HA -0.172 4.168 4.340 0.000 0.000 0.312 47 Q C 0.448 176.441 176.000 -0.012 0.000 1.333 47 Q CA 0.987 56.777 55.803 -0.023 0.000 0.883 47 Q CB -2.080 26.657 28.738 -0.003 0.000 1.170 47 Q HN 1.864 nan 8.270 nan 0.000 0.443 48 G N -1.135 107.651 108.800 -0.024 0.000 2.860 48 G HA2 -0.280 3.680 3.960 0.000 0.000 0.553 48 G HA3 -0.280 3.680 3.960 0.000 0.000 0.553 48 G C 0.007 174.923 174.900 0.026 0.000 1.439 48 G CA -0.499 44.598 45.100 -0.004 0.000 0.879 48 G HN 0.987 nan 8.290 nan 0.000 0.545 49 c N 1.428 120.056 118.600 0.047 0.000 2.518 49 c HA 0.452 5.022 4.570 0.000 0.000 0.456 49 c C 0.900 175.040 174.090 0.084 0.000 1.016 49 c CA 0.205 56.590 56.329 0.092 0.000 1.210 49 c CB -1.503 41.097 42.510 0.150 0.000 1.542 49 c HN 0.770 nan 8.230 nan 0.000 0.545 50 D N 0.072 120.516 120.400 0.073 0.000 2.599 50 D HA 0.288 4.929 4.640 0.000 0.000 0.249 50 D C 1.071 177.414 176.300 0.072 0.000 1.313 50 D CA 0.198 54.235 54.000 0.061 0.000 0.815 50 D CB -0.248 40.578 40.800 0.043 0.000 1.077 50 D HN 0.486 nan 8.370 nan 0.000 0.492 51 A N 0.579 123.457 122.820 0.096 0.000 2.829 51 A HA -0.308 4.013 4.320 0.000 0.000 0.267 51 A C 1.935 179.580 177.584 0.101 0.000 1.370 51 A CA 1.524 53.623 52.037 0.104 0.000 0.900 51 A CB -2.537 16.516 19.000 0.088 0.000 1.044 51 A HN 0.738 nan 8.150 nan 0.000 0.691 52 S N -1.254 114.503 115.700 0.095 0.000 2.399 52 S HA -0.097 4.373 4.470 0.000 0.000 0.231 52 S C 1.577 176.251 174.600 0.123 0.000 1.022 52 S CA 1.268 59.531 58.200 0.105 0.000 0.983 52 S CB -0.634 62.623 63.200 0.095 0.000 0.803 52 S HN 1.535 nan 8.310 nan 0.000 0.480 53 V N 1.252 121.244 119.914 0.129 0.000 3.241 53 V HA 0.117 4.237 4.120 0.000 0.000 0.269 53 V C 1.640 177.844 176.094 0.182 0.000 1.151 53 V CA 1.107 63.501 62.300 0.157 0.000 1.158 53 V CB -0.640 31.294 31.823 0.184 0.000 0.764 53 V HN 0.582 nan 8.190 nan 0.000 0.508 54 L N -0.736 120.581 121.223 0.158 0.000 2.477 54 L HA 0.219 4.559 4.340 0.000 0.000 0.220 54 L C 0.832 177.728 176.870 0.043 0.000 1.106 54 L CA 0.041 54.962 54.840 0.135 0.000 0.851 54 L CB -0.052 42.097 42.059 0.149 0.000 0.994 54 L HN 0.182 nan 8.230 nan 0.000 0.462 55 L N 0.955 122.224 121.223 0.076 0.000 2.455 55 L HA 0.043 4.383 4.340 0.000 0.000 0.272 55 L C -0.047 176.888 176.870 0.108 0.000 1.174 55 L CA -0.020 54.873 54.840 0.089 0.000 0.869 55 L CB 0.268 42.429 42.059 0.170 0.000 1.130 55 L HN 0.039 nan 8.230 nan 0.000 0.474 56 D N 1.735 122.175 120.400 0.067 0.000 2.312 56 D HA 0.170 4.811 4.640 0.000 0.000 0.248 56 D C -0.499 175.925 176.300 0.207 0.000 1.086 56 D CA -0.336 53.694 54.000 0.050 0.000 0.948 56 D CB 1.092 41.885 40.800 -0.011 0.000 1.162 56 D HN 0.366 nan 8.370 nan 0.000 0.446 57 D N -0.423 120.048 120.400 0.119 0.000 2.313 57 D HA 0.354 4.994 4.640 0.000 0.000 0.247 57 D C 0.623 177.010 176.300 0.144 0.000 1.094 57 D CA -0.025 54.057 54.000 0.138 0.000 0.925 57 D CB 0.999 41.804 40.800 0.008 0.000 1.188 57 D HN 0.311 nan 8.370 nan 0.000 0.430 58 T N -3.056 111.606 114.554 0.180 0.000 2.645 58 T HA 0.342 4.692 4.350 0.000 0.000 0.273 58 T C 1.004 175.754 174.700 0.084 0.000 0.960 58 T CA -0.628 61.542 62.100 0.116 0.000 1.051 58 T CB 0.671 69.612 68.868 0.121 0.000 1.366 58 T HN 0.023 nan 8.240 nan 0.000 0.536 59 S N 1.802 117.539 115.700 0.062 0.000 2.419 59 S HA -0.043 4.428 4.470 0.000 0.000 0.233 59 S C 1.349 175.980 174.600 0.051 0.000 1.016 59 S CA 1.252 59.478 58.200 0.043 0.000 0.974 59 S CB -0.523 62.696 63.200 0.031 0.000 0.786 59 S HN 0.872 nan 8.310 nan 0.000 0.492 60 N N -0.719 118.031 118.700 0.084 0.000 2.305 60 N HA 0.167 4.907 4.740 0.000 0.000 0.248 60 N C -0.736 174.875 175.510 0.168 0.000 1.290 60 N CA -0.352 52.752 53.050 0.090 0.000 0.873 60 N CB 0.025 38.555 38.487 0.072 0.000 1.261 60 N HN 0.338 nan 8.380 nan 0.000 0.504 61 F N 1.133 121.079 119.950 -0.006 0.000 2.607 61 F HA 0.478 5.005 4.527 0.000 0.000 0.322 61 F C -1.367 174.427 175.800 -0.009 0.000 1.176 61 F CA -0.195 57.801 58.000 -0.007 0.000 0.977 61 F CB 1.936 40.931 39.000 -0.008 0.000 1.242 61 F HN -0.177 nan 8.300 nan 0.000 0.465 62 T N 5.294 119.392 114.554 -0.759 0.000 2.758 62 T HA 0.600 4.950 4.350 0.000 0.000 0.285 62 T C 0.478 174.607 174.700 -0.952 0.000 0.981 62 T CA -0.290 61.452 62.100 -0.596 0.000 0.965 62 T CB 1.285 69.966 68.868 -0.311 0.000 0.927 62 T HN 0.838 nan 8.240 nan 0.000 0.448 63 G N 1.419 109.856 108.800 -0.605 0.000 2.714 63 G HA2 0.308 4.268 3.960 0.000 0.000 0.197 63 G HA3 0.308 4.268 3.960 0.000 0.000 0.197 63 G C 0.425 175.235 174.900 -0.149 0.000 1.449 63 G CA -0.452 44.452 45.100 -0.327 0.000 1.065 63 G HN 0.710 nan 8.290 nan 0.000 0.575 64 E N -0.614 119.569 120.200 -0.028 0.000 2.460 64 E HA 0.077 4.427 4.350 0.000 0.000 0.200 64 E C 2.089 178.708 176.600 0.030 0.000 1.011 64 E CA -0.164 56.238 56.400 0.004 0.000 0.912 64 E CB 0.476 30.202 29.700 0.044 0.000 0.953 64 E HN 0.332 nan 8.360 nan 0.000 0.494 65 K N 0.700 121.111 120.400 0.018 0.000 2.211 65 K HA -0.112 4.208 4.320 0.000 0.000 0.204 65 K C 2.013 178.634 176.600 0.036 0.000 1.047 65 K CA 1.734 58.040 56.287 0.032 0.000 0.935 65 K CB -0.164 32.301 32.500 -0.059 0.000 0.728 65 K HN 0.157 nan 8.250 nan 0.000 0.452 66 T N -1.592 112.966 114.554 0.005 0.000 3.107 66 T HA 0.284 4.634 4.350 0.000 0.000 0.249 66 T C 0.686 175.397 174.700 0.019 0.000 1.096 66 T CA -0.223 61.883 62.100 0.009 0.000 1.012 66 T CB 0.081 68.941 68.868 -0.014 0.000 0.977 66 T HN 0.107 nan 8.240 nan 0.000 0.527 67 A N 1.104 123.939 122.820 0.026 0.000 2.520 67 A HA 0.573 4.893 4.320 0.000 0.000 0.235 67 A C 1.843 179.457 177.584 0.050 0.000 1.065 67 A CA 0.083 52.139 52.037 0.031 0.000 0.764 67 A CB -0.434 18.586 19.000 0.033 0.000 1.002 67 A HN 0.372 nan 8.150 nan 0.000 0.502 68 G N 2.296 111.124 108.800 0.048 0.000 2.599 68 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 68 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 68 G C -0.145 174.799 174.900 0.073 0.000 1.193 68 G CA 1.430 46.566 45.100 0.060 0.000 0.778 68 G HN 0.723 nan 8.290 nan 0.000 0.589 69 P HA -0.001 nan 4.420 nan 0.000 0.234 69 P C 0.759 178.170 177.300 0.186 0.000 1.167 69 P CA 0.814 63.974 63.100 0.101 0.000 0.763 69 P CB 0.147 31.867 31.700 0.034 0.000 0.835 70 N N 0.104 118.897 118.700 0.155 0.000 2.482 70 N HA 0.070 4.810 4.740 0.000 0.000 0.179 70 N C 0.798 176.378 175.510 0.117 0.000 1.039 70 N CA 0.161 53.307 53.050 0.160 0.000 0.884 70 N CB -0.492 38.097 38.487 0.171 0.000 1.113 70 N HN 0.004 nan 8.380 nan 0.000 0.440 71 A N 2.247 125.123 122.820 0.093 0.000 2.572 71 A HA -0.035 4.285 4.320 0.000 0.000 0.256 71 A C 0.391 178.019 177.584 0.073 0.000 1.041 71 A CA 0.108 52.190 52.037 0.074 0.000 0.790 71 A CB -0.638 18.395 19.000 0.055 0.000 0.947 71 A HN 0.450 nan 8.150 nan 0.000 0.518 72 N N 1.680 120.428 118.700 0.079 0.000 2.708 72 N HA -0.183 4.557 4.740 0.000 0.000 0.249 72 N C 0.627 176.175 175.510 0.063 0.000 1.097 72 N CA 1.452 54.544 53.050 0.070 0.000 0.710 72 N CB -1.324 37.192 38.487 0.048 0.000 1.032 72 N HN 0.639 nan 8.380 nan 0.000 0.551 73 S N -0.584 115.157 115.700 0.068 0.000 3.429 73 S HA 0.284 4.754 4.470 0.000 0.000 0.237 73 S C 0.879 175.477 174.600 -0.002 0.000 1.037 73 S CA -0.140 58.087 58.200 0.045 0.000 0.806 73 S CB 0.686 63.923 63.200 0.061 0.000 0.882 73 S HN 0.437 nan 8.310 nan 0.000 0.556 74 I N 2.151 122.701 120.570 -0.033 0.000 2.648 74 I HA 0.455 4.625 4.170 0.000 0.000 0.284 74 I C -0.078 175.903 176.117 -0.226 0.000 1.153 74 I CA -0.302 60.903 61.300 -0.158 0.000 1.426 74 I CB 0.404 38.295 38.000 -0.181 0.000 1.381 74 I HN 0.159 nan 8.210 nan 0.000 0.571 75 R N 3.065 123.323 120.500 -0.404 0.000 3.080 75 R HA 0.717 5.057 4.340 0.000 0.000 0.248 75 R C 0.504 176.418 176.300 -0.642 0.000 1.324 75 R CA -0.732 55.070 56.100 -0.496 0.000 1.036 75 R CB 0.762 30.957 30.300 -0.174 0.000 1.360 75 R HN 0.909 nan 8.270 nan 0.000 0.479 76 G N -0.174 108.393 108.800 -0.388 0.000 2.175 76 G HA2 -0.260 3.700 3.960 0.000 0.000 0.244 76 G HA3 -0.260 3.700 3.960 0.000 0.000 0.244 76 G C 0.375 175.167 174.900 -0.180 0.000 0.982 76 G CA 0.272 45.226 45.100 -0.243 0.000 0.641 76 G HN 0.388 nan 8.290 nan 0.000 0.527 77 F N 1.304 121.266 119.950 0.021 0.000 2.095 77 F HA 0.037 4.565 4.527 0.000 0.000 0.298 77 F C 2.527 178.338 175.800 0.018 0.000 1.104 77 F CA 2.021 60.034 58.000 0.022 0.000 1.232 77 F CB -0.619 38.395 39.000 0.023 0.000 0.987 77 F HN 0.284 nan 8.300 nan 0.000 0.475 78 E N 0.226 120.539 120.200 0.188 0.000 2.085 78 E HA -0.145 4.205 4.350 0.000 0.000 0.194 78 E C 2.414 179.053 176.600 0.066 0.000 0.994 78 E CA 1.221 57.686 56.400 0.108 0.000 0.801 78 E CB -0.756 28.992 29.700 0.080 0.000 0.743 78 E HN 0.172 nan 8.360 nan 0.000 0.453 79 V N 1.048 120.987 119.914 0.042 0.000 2.295 79 V HA -0.243 3.877 4.120 0.000 0.000 0.246 79 V C 2.086 178.196 176.094 0.027 0.000 1.049 79 V CA 1.309 63.621 62.300 0.020 0.000 1.024 79 V CB -0.429 31.393 31.823 -0.002 0.000 0.648 79 V HN 0.279 nan 8.190 nan 0.000 0.447 80 I N 0.286 120.882 120.570 0.044 0.000 2.264 80 I HA -0.223 3.947 4.170 0.000 0.000 0.248 80 I C 2.302 178.450 176.117 0.051 0.000 1.111 80 I CA 1.639 62.971 61.300 0.053 0.000 1.382 80 I CB -1.362 36.693 38.000 0.092 0.000 1.060 80 I HN 0.369 nan 8.210 nan 0.000 0.418 81 D N 0.100 120.539 120.400 0.065 0.000 2.117 81 D HA -0.171 4.470 4.640 0.000 0.000 0.197 81 D C 2.205 178.521 176.300 0.027 0.000 0.987 81 D CA 1.796 55.825 54.000 0.049 0.000 0.829 81 D CB -0.189 40.644 40.800 0.055 0.000 0.961 81 D HN 0.253 nan 8.370 nan 0.000 0.460 82 T N 0.222 114.790 114.554 0.024 0.000 2.812 82 T HA -0.026 4.324 4.350 0.000 0.000 0.264 82 T C 2.209 176.911 174.700 0.003 0.000 1.042 82 T CA 0.389 62.496 62.100 0.012 0.000 1.140 82 T CB -0.156 68.718 68.868 0.010 0.000 0.870 82 T HN 0.052 nan 8.240 nan 0.000 0.445 83 I N 0.784 121.355 120.570 0.002 0.000 2.208 83 I HA -0.150 4.020 4.170 0.000 0.000 0.245 83 I C 2.619 178.727 176.117 -0.014 0.000 1.097 83 I CA 1.287 62.582 61.300 -0.009 0.000 1.363 83 I CB -0.339 37.655 38.000 -0.010 0.000 1.051 83 I HN 0.198 nan 8.210 nan 0.000 0.413 84 K N 1.293 121.691 120.400 -0.004 0.000 2.026 84 K HA -0.115 4.205 4.320 0.000 0.000 0.208 84 K C 2.167 178.759 176.600 -0.013 0.000 1.048 84 K CA 1.935 58.217 56.287 -0.008 0.000 0.929 84 K CB -0.446 32.058 32.500 0.006 0.000 0.713 84 K HN 0.098 nan 8.250 nan 0.000 0.439 85 S N 0.820 116.516 115.700 -0.005 0.000 2.382 85 S HA -0.164 4.306 4.470 0.000 0.000 0.228 85 S C 1.922 176.514 174.600 -0.013 0.000 1.027 85 S CA 1.361 59.557 58.200 -0.007 0.000 0.991 85 S CB -0.270 62.929 63.200 -0.001 0.000 0.823 85 S HN 0.401 nan 8.310 nan 0.000 0.469 86 Q N 0.287 120.078 119.800 -0.015 0.000 2.050 86 Q HA -0.062 4.278 4.340 0.000 0.000 0.202 86 Q C 2.294 178.277 176.000 -0.028 0.000 0.980 86 Q CA 1.382 57.174 55.803 -0.019 0.000 0.840 86 Q CB -0.331 28.396 28.738 -0.018 0.000 0.898 86 Q HN 0.352 nan 8.270 nan 0.000 0.424 87 V N 1.261 121.153 119.914 -0.037 0.000 2.515 87 V HA -0.195 3.925 4.120 0.000 0.000 0.250 87 V C 2.092 178.155 176.094 -0.051 0.000 1.058 87 V CA 1.448 63.715 62.300 -0.056 0.000 1.064 87 V CB -0.386 31.390 31.823 -0.080 0.000 0.675 87 V HN 0.301 nan 8.190 nan 0.000 0.461 88 E N 0.698 120.876 120.200 -0.037 0.000 2.106 88 E HA -0.139 4.211 4.350 0.000 0.000 0.192 88 E C 2.507 179.093 176.600 -0.023 0.000 0.984 88 E CA 1.619 58.002 56.400 -0.029 0.000 0.806 88 E CB -0.309 29.379 29.700 -0.019 0.000 0.750 88 E HN 0.762 nan 8.360 nan 0.000 0.458 89 S N 0.319 116.006 115.700 -0.021 0.000 2.461 89 S HA -0.065 4.405 4.470 0.000 0.000 0.228 89 S C 1.983 176.572 174.600 -0.019 0.000 1.005 89 S CA 0.381 58.572 58.200 -0.017 0.000 0.942 89 S CB -0.147 63.045 63.200 -0.013 0.000 0.776 89 S HN 0.113 nan 8.310 nan 0.000 0.514 90 L N 2.089 123.296 121.223 -0.026 0.000 1.993 90 L HA 0.217 4.557 4.340 0.000 0.000 0.206 90 L C 0.898 177.752 176.870 -0.027 0.000 1.074 90 L CA 1.423 56.247 54.840 -0.027 0.000 0.746 90 L CB -0.314 41.723 42.059 -0.036 0.000 0.896 90 L HN 0.720 nan 8.230 nan 0.000 0.435 91 c N -1.649 116.930 118.600 -0.036 0.000 2.949 91 c HA 0.583 5.153 4.570 0.000 0.000 0.306 91 c C -2.588 171.483 174.090 -0.031 0.000 1.045 91 c CA -2.483 53.828 56.329 -0.031 0.000 1.414 91 c CB -0.171 42.316 42.510 -0.038 0.000 1.854 91 c HN 0.213 nan 8.230 nan 0.000 0.487 92 P HA 0.243 nan 4.420 nan 0.000 0.262 92 P C 1.248 178.545 177.300 -0.006 0.000 1.182 92 P CA 2.115 65.207 63.100 -0.013 0.000 0.761 92 P CB 0.351 32.047 31.700 -0.008 0.000 0.795 93 G N 1.843 110.640 108.800 -0.004 0.000 2.321 93 G HA2 -0.270 3.691 3.960 0.000 0.000 0.287 93 G HA3 -0.270 3.691 3.960 0.000 0.000 0.287 93 G C 0.683 175.601 174.900 0.030 0.000 1.018 93 G CA 0.399 45.506 45.100 0.011 0.000 0.855 93 G HN 0.409 nan 8.290 nan 0.000 0.507 94 V N -1.011 118.910 119.914 0.012 0.000 2.735 94 V HA 0.154 4.274 4.120 0.000 0.000 0.234 94 V C 1.699 177.819 176.094 0.043 0.000 1.121 94 V CA 0.976 63.308 62.300 0.053 0.000 1.160 94 V CB 0.143 31.978 31.823 0.020 0.000 0.908 94 V HN 0.226 nan 8.190 nan 0.000 0.495 95 V N 2.844 122.641 119.914 -0.195 0.000 2.555 95 V HA 0.329 4.449 4.120 0.000 0.000 0.286 95 V C 0.504 176.559 176.094 -0.065 0.000 1.044 95 V CA -0.023 62.054 62.300 -0.371 0.000 1.026 95 V CB 0.928 32.433 31.823 -0.530 0.000 0.981 95 V HN 0.610 nan 8.190 nan 0.000 0.480 96 S N 3.203 118.942 115.700 0.065 0.000 2.672 96 S HA 0.191 4.661 4.470 0.000 0.000 0.276 96 S C 0.984 175.611 174.600 0.045 0.000 1.207 96 S CA -0.605 57.637 58.200 0.071 0.000 1.002 96 S CB 1.215 64.477 63.200 0.104 0.000 0.998 96 S HN 0.708 nan 8.310 nan 0.000 0.542 97 c N 0.862 119.488 118.600 0.043 0.000 2.450 97 c HA 0.116 4.686 4.570 0.000 0.000 0.279 97 c C 3.126 177.255 174.090 0.064 0.000 1.335 97 c CA 0.764 57.121 56.329 0.047 0.000 1.749 97 c CB -2.020 40.521 42.510 0.053 0.000 1.963 97 c HN 1.003 nan 8.230 nan 0.000 0.501 98 A N 1.137 123.999 122.820 0.070 0.000 1.908 98 A HA -0.228 4.092 4.320 0.000 0.000 0.218 98 A C 1.769 179.400 177.584 0.079 0.000 1.181 98 A CA 2.336 54.425 52.037 0.086 0.000 0.627 98 A CB -0.565 18.477 19.000 0.070 0.000 0.818 98 A HN 0.516 nan 8.150 nan 0.000 0.445 99 D N -0.182 120.261 120.400 0.070 0.000 2.103 99 D HA -0.066 4.574 4.640 0.000 0.000 0.199 99 D C 1.874 178.195 176.300 0.035 0.000 0.978 99 D CA 0.940 54.984 54.000 0.073 0.000 0.829 99 D CB -0.389 40.522 40.800 0.184 0.000 0.981 99 D HN 0.474 nan 8.370 nan 0.000 0.464 100 I N 0.378 120.966 120.570 0.029 0.000 2.145 100 I HA -0.306 3.865 4.170 0.000 0.000 0.244 100 I C 2.171 178.275 176.117 -0.022 0.000 1.075 100 I CA 0.688 61.987 61.300 -0.002 0.000 1.332 100 I CB -0.133 37.867 38.000 -0.000 0.000 1.033 100 I HN 0.041 nan 8.210 nan 0.000 0.410 101 L N 0.637 121.859 121.223 -0.002 0.000 2.042 101 L HA -0.209 4.131 4.340 0.000 0.000 0.210 101 L C 2.661 179.409 176.870 -0.202 0.000 1.076 101 L CA 2.262 57.096 54.840 -0.010 0.000 0.749 101 L CB -1.120 41.004 42.059 0.108 0.000 0.893 101 L HN 0.232 nan 8.230 nan 0.000 0.432 102 A N -1.347 121.274 122.820 -0.331 0.000 1.877 102 A HA -0.149 4.171 4.320 0.000 0.000 0.216 102 A C 2.339 179.760 177.584 -0.272 0.000 1.186 102 A CA 1.928 53.594 52.037 -0.618 0.000 0.620 102 A CB -0.933 17.904 19.000 -0.272 0.000 0.822 102 A HN 0.224 nan 8.150 nan 0.000 0.443 103 V N -0.067 119.759 119.914 -0.147 0.000 2.295 103 V HA -0.245 3.875 4.120 0.000 0.000 0.246 103 V C 3.075 179.084 176.094 -0.142 0.000 1.049 103 V CA 1.956 64.181 62.300 -0.125 0.000 1.024 103 V CB -1.368 30.416 31.823 -0.066 0.000 0.648 103 V HN 0.612 nan 8.190 nan 0.000 0.447 104 A N 0.078 122.837 122.820 -0.102 0.000 1.940 104 A HA -0.183 4.137 4.320 0.000 0.000 0.219 104 A C 2.414 179.959 177.584 -0.064 0.000 1.176 104 A CA 2.320 54.313 52.037 -0.074 0.000 0.631 104 A CB -0.805 18.172 19.000 -0.039 0.000 0.814 104 A HN 0.602 nan 8.150 nan 0.000 0.446 105 A N -0.712 122.082 122.820 -0.044 0.000 1.902 105 A HA -0.151 4.169 4.320 0.000 0.000 0.217 105 A C 2.293 179.888 177.584 0.018 0.000 1.181 105 A CA 1.635 53.716 52.037 0.073 0.000 0.623 105 A CB -0.483 18.638 19.000 0.201 0.000 0.818 105 A HN 0.429 nan 8.150 nan 0.000 0.443 106 R N 0.153 120.535 120.500 -0.197 0.000 2.062 106 R HA -0.139 4.201 4.340 0.000 0.000 0.231 106 R C 1.379 177.359 176.300 -0.533 0.000 1.136 106 R CA 1.996 57.637 56.100 -0.764 0.000 0.948 106 R CB -0.796 28.919 30.300 -0.974 0.000 0.845 106 R HN 0.453 nan 8.270 nan 0.000 0.430 107 D N 0.133 120.337 120.400 -0.325 0.000 2.149 107 D HA -0.099 4.541 4.640 0.000 0.000 0.198 107 D C 1.926 178.127 176.300 -0.165 0.000 0.990 107 D CA 1.343 55.209 54.000 -0.224 0.000 0.839 107 D CB -0.142 40.567 40.800 -0.152 0.000 0.948 107 D HN 0.166 nan 8.370 nan 0.000 0.460 108 S N -0.124 115.502 115.700 -0.123 0.000 2.368 108 S HA -0.099 4.371 4.470 0.000 0.000 0.225 108 S C 2.342 176.891 174.600 -0.086 0.000 1.030 108 S CA 0.519 58.680 58.200 -0.066 0.000 0.999 108 S CB -0.225 62.968 63.200 -0.012 0.000 0.844 108 S HN 0.091 nan 8.310 nan 0.000 0.459 109 V N 1.628 121.449 119.914 -0.155 0.000 2.287 109 V HA -0.156 3.964 4.120 0.000 0.000 0.248 109 V C 2.315 178.255 176.094 -0.258 0.000 1.053 109 V CA 1.543 63.653 62.300 -0.317 0.000 1.027 109 V CB -0.728 30.857 31.823 -0.397 0.000 0.646 109 V HN 0.342 nan 8.190 nan 0.000 0.447 110 V N 0.237 120.010 119.914 -0.236 0.000 2.358 110 V HA -0.212 3.909 4.120 0.000 0.000 0.246 110 V C 2.664 178.704 176.094 -0.089 0.000 1.047 110 V CA 1.856 64.058 62.300 -0.163 0.000 1.035 110 V CB -1.132 30.576 31.823 -0.192 0.000 0.658 110 V HN 0.560 nan 8.190 nan 0.000 0.452 111 A N -0.490 122.281 122.820 -0.082 0.000 2.070 111 A HA -0.060 4.260 4.320 0.000 0.000 0.220 111 A C 1.961 179.539 177.584 -0.010 0.000 1.159 111 A CA 1.323 53.335 52.037 -0.042 0.000 0.656 111 A CB -0.450 18.526 19.000 -0.040 0.000 0.800 111 A HN 0.543 nan 8.150 nan 0.000 0.453 112 L N -1.092 120.133 121.223 0.004 0.000 2.685 112 L HA 0.266 4.606 4.340 0.000 0.000 0.233 112 L C 1.359 178.282 176.870 0.088 0.000 1.173 112 L CA 0.412 55.287 54.840 0.058 0.000 0.961 112 L CB -0.138 41.985 42.059 0.108 0.000 1.217 112 L HN 0.544 nan 8.230 nan 0.000 0.478 113 G N 0.006 108.835 108.800 0.050 0.000 2.132 113 G HA2 -0.200 3.760 3.960 0.000 0.000 0.228 113 G HA3 -0.200 3.760 3.960 0.000 0.000 0.228 113 G C 0.396 175.356 174.900 0.100 0.000 1.000 113 G CA -0.122 45.018 45.100 0.066 0.000 0.693 113 G HN 0.514 nan 8.290 nan 0.000 0.515 114 G N -0.815 108.014 108.800 0.048 0.000 2.531 114 G HA2 0.846 4.806 3.960 0.000 0.000 0.313 114 G HA3 0.846 4.806 3.960 0.000 0.000 0.313 114 G C 0.206 175.098 174.900 -0.012 0.000 1.238 114 G CA 0.193 45.310 45.100 0.028 0.000 0.994 114 G HN 1.521 nan 8.290 nan 0.000 0.493 115 A N 0.164 122.997 122.820 0.021 0.000 2.301 115 A HA 0.633 4.953 4.320 0.000 0.000 0.298 115 A C 0.763 178.388 177.584 0.069 0.000 1.185 115 A CA -0.101 51.964 52.037 0.046 0.000 0.830 115 A CB 0.388 19.437 19.000 0.082 0.000 1.112 115 A HN 1.442 nan 8.150 nan 0.000 0.508 116 S N 1.373 117.066 115.700 -0.012 0.000 2.592 116 S HA 0.625 5.095 4.470 0.000 0.000 0.271 116 S C -0.405 174.241 174.600 0.077 0.000 1.326 116 S CA -0.341 57.788 58.200 -0.118 0.000 1.024 116 S CB 0.282 63.365 63.200 -0.196 0.000 0.921 116 S HN 1.176 nan 8.310 nan 0.000 0.527 117 W N -0.021 121.261 121.300 -0.030 0.000 2.882 117 W HA 0.641 5.301 4.660 0.000 0.000 0.345 117 W C -1.217 175.292 176.519 -0.016 0.000 1.125 117 W CA -1.102 56.232 57.345 -0.020 0.000 1.167 117 W CB 0.550 29.997 29.460 -0.023 0.000 1.431 117 W HN 0.379 nan 8.180 nan 0.000 0.543 118 N N 2.460 121.275 118.700 0.193 0.000 2.402 118 N HA 0.192 4.932 4.740 0.000 0.000 0.252 118 N C -0.223 175.386 175.510 0.166 0.000 1.118 118 N CA -0.231 52.873 53.050 0.090 0.000 0.945 118 N CB 0.988 39.523 38.487 0.080 0.000 1.147 118 N HN 0.528 nan 8.380 nan 0.000 0.495 119 V N 1.003 120.955 119.914 0.063 0.000 2.637 119 V HA 0.272 4.392 4.120 0.000 0.000 0.296 119 V C 0.500 176.646 176.094 0.086 0.000 1.046 119 V CA -0.625 61.748 62.300 0.122 0.000 1.066 119 V CB 0.285 32.117 31.823 0.016 0.000 0.968 119 V HN 0.335 nan 8.190 nan 0.000 0.483 120 L N 5.462 126.742 121.223 0.094 0.000 2.292 120 L HA 0.549 4.889 4.340 0.000 0.000 0.284 120 L C -0.117 176.747 176.870 -0.010 0.000 1.065 120 L CA -0.277 54.587 54.840 0.040 0.000 0.806 120 L CB 1.137 43.219 42.059 0.038 0.000 1.175 120 L HN 0.592 nan 8.230 nan 0.000 0.431 121 L N 1.977 123.158 121.223 -0.070 0.000 2.313 121 L HA 0.775 5.115 4.340 0.000 0.000 0.268 121 L C 0.822 177.354 176.870 -0.563 0.000 1.010 121 L CA -0.448 54.265 54.840 -0.212 0.000 0.814 121 L CB 1.667 43.630 42.059 -0.160 0.000 1.304 121 L HN 0.827 nan 8.230 nan 0.000 0.441 122 G N 0.404 108.642 108.800 -0.937 0.000 2.200 122 G HA2 -0.123 3.837 3.960 0.000 0.000 0.145 122 G HA3 -0.123 3.837 3.960 0.000 0.000 0.145 122 G C 0.017 174.529 174.900 -0.647 0.000 1.021 122 G CA -0.726 43.483 45.100 -1.485 0.000 0.720 122 G HN 0.486 nan 8.290 nan 0.000 0.494 123 R N 0.454 120.751 120.500 -0.338 0.000 2.531 123 R HA 0.708 5.049 4.340 0.000 0.000 0.273 123 R C 0.336 176.591 176.300 -0.074 0.000 1.070 123 R CA -0.339 55.678 56.100 -0.139 0.000 1.112 123 R CB 0.732 31.006 30.300 -0.043 0.000 1.049 123 R HN 0.092 nan 8.270 nan 0.000 0.508 124 R N 0.939 121.422 120.500 -0.028 0.000 2.828 124 R HA 0.295 4.635 4.340 0.000 0.000 0.264 124 R C -0.752 175.562 176.300 0.024 0.000 1.022 124 R CA -0.897 55.209 56.100 0.010 0.000 1.021 124 R CB 1.150 31.458 30.300 0.012 0.000 1.163 124 R HN 0.593 nan 8.270 nan 0.000 0.494 125 D N 0.874 121.293 120.400 0.032 0.000 2.210 125 D HA 0.112 4.752 4.640 0.000 0.000 0.249 125 D C 0.222 176.537 176.300 0.025 0.000 1.062 125 D CA -0.092 53.928 54.000 0.033 0.000 0.891 125 D CB 1.401 42.220 40.800 0.031 0.000 1.186 125 D HN 0.440 nan 8.370 nan 0.000 0.432 126 S N 0.331 116.049 115.700 0.031 0.000 2.593 126 S HA 0.164 4.635 4.470 0.000 0.000 0.269 126 S C 0.867 175.474 174.600 0.012 0.000 1.334 126 S CA -0.422 57.795 58.200 0.028 0.000 1.015 126 S CB 1.175 64.403 63.200 0.046 0.000 0.912 126 S HN 0.388 nan 8.310 nan 0.000 0.541 127 T N 1.066 115.624 114.554 0.008 0.000 3.069 127 T HA 0.256 4.606 4.350 0.000 0.000 0.252 127 T C 0.613 175.306 174.700 -0.012 0.000 1.053 127 T CA 0.560 62.646 62.100 -0.024 0.000 0.964 127 T CB -0.174 68.683 68.868 -0.018 0.000 1.005 127 T HN 0.956 nan 8.240 nan 0.000 0.532 128 T N -0.680 113.911 114.554 0.063 0.000 2.804 128 T HA 0.858 5.208 4.350 0.000 0.000 0.290 128 T C -1.446 173.383 174.700 0.215 0.000 1.099 128 T CA -0.959 61.246 62.100 0.174 0.000 1.011 128 T CB 2.270 71.220 68.868 0.137 0.000 1.291 128 T HN 0.066 nan 8.240 nan 0.000 0.523 129 A N 0.199 123.179 122.820 0.265 0.000 2.547 129 A HA 0.773 5.094 4.320 0.000 0.000 0.297 129 A C -0.608 177.009 177.584 0.055 0.000 1.056 129 A CA -0.750 51.386 52.037 0.165 0.000 0.688 129 A CB 1.801 20.942 19.000 0.235 0.000 1.282 129 A HN 0.916 nan 8.150 nan 0.000 0.400 130 S N 2.039 117.754 115.700 0.024 0.000 2.532 130 S HA 0.336 4.806 4.470 0.000 0.000 0.318 130 S C 0.943 175.530 174.600 -0.022 0.000 1.083 130 S CA -0.627 57.569 58.200 -0.007 0.000 1.131 130 S CB 0.237 63.438 63.200 0.002 0.000 0.973 130 S HN 0.778 nan 8.310 nan 0.000 0.468 131 L N 4.869 126.060 121.223 -0.053 0.000 2.017 131 L HA -0.053 4.287 4.340 0.000 0.000 0.208 131 L C 2.308 179.164 176.870 -0.022 0.000 1.073 131 L CA 2.717 57.528 54.840 -0.048 0.000 0.745 131 L CB -1.549 40.462 42.059 -0.079 0.000 0.894 131 L HN 0.798 nan 8.230 nan 0.000 0.432 132 S N -1.044 114.643 115.700 -0.021 0.000 2.348 132 S HA -0.161 4.309 4.470 0.000 0.000 0.221 132 S C 2.026 176.627 174.600 0.001 0.000 1.033 132 S CA 1.446 59.642 58.200 -0.006 0.000 1.010 132 S CB -0.762 62.435 63.200 -0.006 0.000 0.891 132 S HN 0.454 nan 8.310 nan 0.000 0.442 133 S N 2.455 118.152 115.700 -0.004 0.000 2.399 133 S HA 0.087 4.557 4.470 0.000 0.000 0.231 133 S C 2.287 176.882 174.600 -0.009 0.000 1.022 133 S CA 0.947 59.143 58.200 -0.006 0.000 0.983 133 S CB -0.797 62.396 63.200 -0.012 0.000 0.803 133 S HN 0.750 nan 8.310 nan 0.000 0.480 134 A N 2.761 125.574 122.820 -0.011 0.000 1.902 134 A HA -0.121 4.199 4.320 0.000 0.000 0.217 134 A C 1.873 179.448 177.584 -0.014 0.000 1.181 134 A CA 1.398 53.423 52.037 -0.021 0.000 0.623 134 A CB -0.608 18.389 19.000 -0.005 0.000 0.818 134 A HN 0.431 nan 8.150 nan 0.000 0.443 135 N N 0.047 118.752 118.700 0.008 0.000 2.453 135 N HA -0.099 4.641 4.740 0.000 0.000 0.183 135 N C 1.768 177.309 175.510 0.050 0.000 1.041 135 N CA 1.593 54.660 53.050 0.028 0.000 0.900 135 N CB -0.069 38.440 38.487 0.036 0.000 0.961 135 N HN 0.707 nan 8.380 nan 0.000 0.443 136 S N -0.897 114.830 115.700 0.046 0.000 2.641 136 S HA 0.123 4.593 4.470 0.000 0.000 0.239 136 S C 1.173 175.826 174.600 0.089 0.000 1.081 136 S CA -0.146 58.101 58.200 0.079 0.000 0.904 136 S CB 0.117 63.355 63.200 0.063 0.000 0.803 136 S HN -0.119 nan 8.310 nan 0.000 0.510 137 D N 1.759 122.185 120.400 0.044 0.000 2.312 137 D HA 0.205 4.845 4.640 0.000 0.000 0.211 137 D C 0.120 176.490 176.300 0.116 0.000 0.964 137 D CA 0.469 54.497 54.000 0.046 0.000 0.877 137 D CB -0.152 40.630 40.800 -0.030 0.000 0.924 137 D HN 0.407 nan 8.370 nan 0.000 0.515 138 L N 1.604 122.841 121.223 0.023 0.000 2.275 138 L HA 0.339 4.679 4.340 0.000 0.000 0.288 138 L C -2.119 174.713 176.870 -0.063 0.000 1.046 138 L CA -1.921 52.867 54.840 -0.087 0.000 0.805 138 L CB 1.274 43.155 42.059 -0.296 0.000 1.193 138 L HN -0.283 nan 8.230 nan 0.000 0.426 139 P HA 0.187 nan 4.420 nan 0.000 0.272 139 P C -0.843 176.096 177.300 -0.602 0.000 1.223 139 P CA -0.245 62.693 63.100 -0.269 0.000 0.784 139 P CB 0.915 32.674 31.700 0.098 0.000 0.923 140 A N 3.983 125.949 122.820 -1.424 0.000 2.311 140 A HA 0.540 4.860 4.320 0.000 0.000 0.334 140 A C -1.628 175.464 177.584 -0.820 0.000 1.139 140 A CA -1.500 49.861 52.037 -1.127 0.000 0.830 140 A CB 0.265 18.255 19.000 -1.682 0.000 1.234 140 A HN 0.414 nan 8.150 nan 0.000 0.483 141 P HA -0.098 nan 4.420 nan 0.000 0.228 141 P C 0.622 178.003 177.300 0.136 0.000 1.151 141 P CA 1.132 64.225 63.100 -0.013 0.000 0.770 141 P CB -0.106 31.667 31.700 0.121 0.000 0.786 142 F N -3.611 116.414 119.950 0.125 0.000 2.727 142 F HA 0.375 4.902 4.527 0.000 0.000 0.302 142 F C 0.736 176.735 175.800 0.332 0.000 1.097 142 F CA -1.587 56.466 58.000 0.088 0.000 1.330 142 F CB -1.152 37.842 39.000 -0.009 0.000 1.084 142 F HN -0.375 nan 8.300 nan 0.000 0.578 143 F N 2.653 122.655 119.950 0.086 0.000 2.539 143 F HA 0.175 4.702 4.527 0.001 0.000 0.340 143 F C 0.876 176.876 175.800 0.334 0.000 1.185 143 F CA -0.885 57.226 58.000 0.184 0.000 1.333 143 F CB -0.005 39.031 39.000 0.060 0.000 1.152 143 F HN 0.017 nan 8.300 nan 0.000 0.602 144 N N 1.348 120.297 118.700 0.415 0.000 2.485 144 N HA 0.242 4.982 4.740 0.000 0.000 0.280 144 N C 1.456 177.072 175.510 0.177 0.000 1.205 144 N CA -0.680 52.543 53.050 0.289 0.000 0.959 144 N CB 1.196 39.815 38.487 0.221 0.000 1.206 144 N HN 0.507 nan 8.380 nan 0.000 0.545 145 L N 0.685 121.971 121.223 0.104 0.000 2.064 145 L HA -0.303 4.038 4.340 0.000 0.000 0.216 145 L C 1.981 178.896 176.870 0.075 0.000 1.077 145 L CA 1.590 56.473 54.840 0.071 0.000 0.766 145 L CB -0.298 41.784 42.059 0.039 0.000 0.890 145 L HN 0.524 nan 8.230 nan 0.000 0.435 146 S N -0.331 115.407 115.700 0.063 0.000 2.354 146 S HA -0.186 4.284 4.470 0.000 0.000 0.219 146 S C 1.900 176.522 174.600 0.038 0.000 1.035 146 S CA 1.310 59.535 58.200 0.042 0.000 1.037 146 S CB -1.065 62.148 63.200 0.022 0.000 0.956 146 S HN 0.643 nan 8.310 nan 0.000 0.428 147 G N 1.720 110.513 108.800 -0.011 0.000 2.440 147 G HA2 -0.148 3.812 3.960 0.000 0.000 0.218 147 G HA3 -0.148 3.812 3.960 0.000 0.000 0.218 147 G C 1.387 176.396 174.900 0.181 0.000 1.154 147 G CA 0.812 45.840 45.100 -0.121 0.000 0.767 147 G HN 0.406 nan 8.290 nan 0.000 0.552 148 L N -0.003 121.382 121.223 0.270 0.000 2.017 148 L HA -0.057 4.283 4.340 0.000 0.000 0.208 148 L C 2.891 179.907 176.870 0.243 0.000 1.073 148 L CA 0.847 55.861 54.840 0.290 0.000 0.745 148 L CB -0.388 41.749 42.059 0.131 0.000 0.894 148 L HN 0.201 nan 8.230 nan 0.000 0.432 149 I N -0.764 119.899 120.570 0.156 0.000 2.142 149 I HA -0.299 3.871 4.170 0.000 0.000 0.240 149 I C 2.673 178.922 176.117 0.221 0.000 1.078 149 I CA 1.348 62.742 61.300 0.157 0.000 1.343 149 I CB -0.280 37.779 38.000 0.099 0.000 1.046 149 I HN 0.198 nan 8.210 nan 0.000 0.405 150 S N 0.834 116.638 115.700 0.173 0.000 2.359 150 S HA -0.224 4.246 4.470 0.000 0.000 0.224 150 S C 2.251 176.983 174.600 0.220 0.000 1.035 150 S CA 1.453 59.744 58.200 0.152 0.000 1.018 150 S CB -0.481 62.766 63.200 0.078 0.000 0.876 150 S HN 0.561 nan 8.310 nan 0.000 0.448 151 A N 0.952 123.968 122.820 0.326 0.000 1.883 151 A HA -0.070 4.250 4.320 0.000 0.000 0.217 151 A C 1.853 179.688 177.584 0.417 0.000 1.186 151 A CA 1.538 53.818 52.037 0.406 0.000 0.624 151 A CB -0.860 18.496 19.000 0.594 0.000 0.822 151 A HN 0.466 nan 8.150 nan 0.000 0.444 152 F N -0.287 119.846 119.950 0.304 0.000 2.367 152 F HA 0.000 4.527 4.527 0.000 0.000 0.298 152 F C 2.825 178.800 175.800 0.291 0.000 1.094 152 F CA 0.985 59.199 58.000 0.357 0.000 1.409 152 F CB -0.483 38.687 39.000 0.284 0.000 1.064 152 F HN 0.237 nan 8.300 nan 0.000 0.528 153 S N -0.121 115.791 115.700 0.352 0.000 2.383 153 S HA -0.209 4.261 4.470 0.000 0.000 0.227 153 S C 2.102 176.769 174.600 0.111 0.000 1.026 153 S CA 1.288 59.612 58.200 0.208 0.000 0.981 153 S CB -0.603 62.689 63.200 0.153 0.000 0.818 153 S HN 0.508 nan 8.310 nan 0.000 0.472 154 N N -0.135 118.616 118.700 0.086 0.000 2.364 154 N HA -0.068 4.672 4.740 0.000 0.000 0.183 154 N C 0.758 176.220 175.510 -0.080 0.000 1.022 154 N CA 0.717 53.767 53.050 -0.001 0.000 0.883 154 N CB 0.008 38.493 38.487 -0.004 0.000 0.965 154 N HN 0.198 nan 8.380 nan 0.000 0.438 155 K N -0.188 120.156 120.400 -0.093 0.000 2.372 155 K HA 0.140 4.460 4.320 0.000 0.000 0.200 155 K C 0.772 177.269 176.600 -0.171 0.000 1.022 155 K CA 0.352 56.529 56.287 -0.183 0.000 1.125 155 K CB 0.611 32.856 32.500 -0.425 0.000 0.855 155 K HN 0.303 nan 8.250 nan 0.000 0.524 156 G N 1.336 110.073 108.800 -0.105 0.000 2.157 156 G HA2 -0.254 3.706 3.960 0.000 0.000 0.248 156 G HA3 -0.254 3.706 3.960 0.000 0.000 0.248 156 G C -0.142 174.611 174.900 -0.245 0.000 0.979 156 G CA -0.323 44.657 45.100 -0.199 0.000 0.650 156 G HN 0.204 nan 8.290 nan 0.000 0.529 157 F N 1.789 121.780 119.950 0.068 0.000 2.385 157 F HA 0.607 5.134 4.527 0.000 0.000 0.336 157 F C 1.324 177.216 175.800 0.154 0.000 1.100 157 F CA 0.176 58.264 58.000 0.147 0.000 1.116 157 F CB 1.447 40.627 39.000 0.299 0.000 1.166 157 F HN 0.175 nan 8.300 nan 0.000 0.511 158 T N -1.932 112.804 114.554 0.303 0.000 2.847 158 T HA 0.187 4.538 4.350 0.000 0.000 0.279 158 T C 1.112 175.929 174.700 0.195 0.000 0.984 158 T CA -0.533 61.684 62.100 0.195 0.000 0.988 158 T CB 1.227 70.171 68.868 0.126 0.000 1.040 158 T HN 0.607 nan 8.240 nan 0.000 0.528 159 T N 0.500 115.131 114.554 0.128 0.000 2.699 159 T HA -0.137 4.213 4.350 0.000 0.000 0.268 159 T C 1.826 176.577 174.700 0.085 0.000 1.036 159 T CA 1.760 63.913 62.100 0.088 0.000 1.147 159 T CB -0.381 68.524 68.868 0.062 0.000 0.862 159 T HN 0.765 nan 8.240 nan 0.000 0.446 160 K N 1.016 121.475 120.400 0.098 0.000 2.063 160 K HA -0.157 4.163 4.320 0.000 0.000 0.208 160 K C 2.171 178.873 176.600 0.170 0.000 1.048 160 K CA 1.533 57.889 56.287 0.115 0.000 0.928 160 K CB -0.068 32.487 32.500 0.092 0.000 0.713 160 K HN 0.427 nan 8.250 nan 0.000 0.442 161 E N 0.526 120.836 120.200 0.183 0.000 2.204 161 E HA -0.181 4.169 4.350 0.000 0.000 0.194 161 E C 1.962 178.637 176.600 0.125 0.000 0.989 161 E CA 0.803 57.333 56.400 0.217 0.000 0.824 161 E CB -0.072 29.849 29.700 0.369 0.000 0.756 161 E HN 0.245 nan 8.360 nan 0.000 0.477 162 L N 0.626 121.874 121.223 0.042 0.000 1.994 162 L HA -0.158 4.182 4.340 0.000 0.000 0.208 162 L C 2.185 178.935 176.870 -0.200 0.000 1.071 162 L CA 1.495 56.147 54.840 -0.314 0.000 0.745 162 L CB -0.502 41.343 42.059 -0.358 0.000 0.892 162 L HN -0.092 nan 8.230 nan 0.000 0.431 163 V N -0.515 119.411 119.914 0.020 0.000 2.287 163 V HA -0.325 3.795 4.120 0.000 0.000 0.248 163 V C 2.678 178.977 176.094 0.342 0.000 1.053 163 V CA 2.339 64.759 62.300 0.200 0.000 1.027 163 V CB -1.262 30.727 31.823 0.278 0.000 0.646 163 V HN 0.707 nan 8.190 nan 0.000 0.447 164 T N -0.590 114.167 114.554 0.337 0.000 2.746 164 T HA -0.110 4.240 4.350 0.000 0.000 0.267 164 T C 1.796 176.669 174.700 0.288 0.000 1.039 164 T CA 1.467 63.770 62.100 0.338 0.000 1.142 164 T CB -0.245 68.779 68.868 0.260 0.000 0.866 164 T HN 0.364 nan 8.240 nan 0.000 0.444 165 L N 0.682 121.940 121.223 0.058 0.000 2.141 165 L HA -0.021 4.319 4.340 0.000 0.000 0.209 165 L C 2.829 179.573 176.870 -0.210 0.000 1.094 165 L CA 0.996 55.784 54.840 -0.086 0.000 0.763 165 L CB -0.398 41.541 42.059 -0.200 0.000 0.908 165 L HN 0.247 nan 8.230 nan 0.000 0.437 166 S N 0.135 115.660 115.700 -0.291 0.000 2.474 166 S HA -0.091 4.379 4.470 0.000 0.000 0.235 166 S C 1.984 176.062 174.600 -0.869 0.000 0.997 166 S CA 0.916 58.775 58.200 -0.568 0.000 0.949 166 S CB -0.362 62.669 63.200 -0.282 0.000 0.766 166 S HN 0.615 nan 8.310 nan 0.000 0.517 167 G N 1.313 109.850 108.800 -0.440 0.000 2.498 167 G HA2 -0.029 3.932 3.960 0.000 0.000 0.219 167 G HA3 -0.029 3.932 3.960 0.000 0.000 0.219 167 G C 1.385 175.911 174.900 -0.623 0.000 1.119 167 G CA 0.674 45.407 45.100 -0.610 0.000 0.766 167 G HN 0.566 nan 8.290 nan 0.000 0.552 168 A N 0.298 122.896 122.820 -0.371 0.000 2.070 168 A HA -0.062 4.258 4.320 0.000 0.000 0.220 168 A C 1.684 179.035 177.584 -0.389 0.000 1.159 168 A CA 0.970 52.882 52.037 -0.209 0.000 0.656 168 A CB -0.654 18.325 19.000 -0.036 0.000 0.800 168 A HN 0.630 nan 8.150 nan 0.000 0.453 169 H N -1.214 117.346 119.070 -0.849 0.000 2.612 169 H HA 0.050 4.606 4.556 0.000 0.000 0.285 169 H C 1.597 176.536 175.328 -0.647 0.000 1.066 169 H CA 0.385 55.835 56.048 -0.997 0.000 1.180 169 H CB 0.058 29.144 29.762 -1.126 0.000 1.312 169 H HN 0.430 nan 8.280 nan 0.000 0.606 170 T N 0.553 114.807 114.554 -0.499 0.000 3.100 170 T HA 0.103 4.453 4.350 0.000 0.000 0.253 170 T C 0.631 175.220 174.700 -0.185 0.000 1.118 170 T CA 0.088 61.976 62.100 -0.354 0.000 1.058 170 T CB 0.008 68.523 68.868 -0.588 0.000 0.953 170 T HN 0.417 nan 8.240 nan 0.000 0.515 171 I N -3.574 116.918 120.570 -0.129 0.000 3.264 171 I HA 0.813 4.983 4.170 0.000 0.000 0.315 171 I C 0.361 176.519 176.117 0.068 0.000 1.154 171 I CA -0.932 60.374 61.300 0.011 0.000 0.962 171 I CB 1.617 39.664 38.000 0.079 0.000 1.265 171 I HN 0.149 nan 8.210 nan 0.000 0.463 172 G N 1.607 110.485 108.800 0.130 0.000 2.728 172 G HA2 -0.020 3.941 3.960 0.000 0.000 0.294 172 G HA3 -0.020 3.941 3.960 0.000 0.000 0.294 172 G C -1.349 173.741 174.900 0.316 0.000 1.342 172 G CA -0.519 44.702 45.100 0.203 0.000 0.866 172 G HN 0.959 nan 8.290 nan 0.000 0.534 173 Q N -1.118 118.858 119.800 0.294 0.000 2.495 173 Q HA 0.730 5.070 4.340 0.000 0.000 0.287 173 Q C -0.313 175.694 176.000 0.012 0.000 1.078 173 Q CA -0.512 55.354 55.803 0.105 0.000 0.793 173 Q CB 2.446 31.214 28.738 0.050 0.000 1.459 173 Q HN 1.759 nan 8.270 nan 0.000 0.422 174 A N 1.133 123.807 122.820 -0.243 0.000 2.414 174 A HA 0.485 4.805 4.320 0.000 0.000 0.306 174 A C -1.055 176.568 177.584 0.065 0.000 1.054 174 A CA -0.655 51.282 52.037 -0.165 0.000 0.724 174 A CB 1.493 20.168 19.000 -0.543 0.000 1.267 174 A HN 0.654 nan 8.150 nan 0.000 0.418 175 Q N 0.321 120.147 119.800 0.043 0.000 2.373 175 Q HA 0.134 4.474 4.340 0.000 0.000 0.255 175 Q C 1.279 177.146 176.000 -0.221 0.000 0.980 175 Q CA 0.025 55.817 55.803 -0.019 0.000 0.882 175 Q CB 1.161 29.879 28.738 -0.034 0.000 1.249 175 Q HN 0.955 nan 8.270 nan 0.000 0.438 176 c N 1.910 120.291 118.600 -0.365 0.000 2.396 176 c HA -0.227 4.343 4.570 0.000 0.000 0.277 176 c C 2.669 176.272 174.090 -0.813 0.000 1.231 176 c CA 1.872 57.664 56.329 -0.895 0.000 1.775 176 c CB -0.851 41.423 42.510 -0.392 0.000 2.036 176 c HN 1.032 nan 8.230 nan 0.000 0.484 177 T N -0.261 114.067 114.554 -0.377 0.000 2.849 177 T HA -0.098 4.252 4.350 0.000 0.000 0.270 177 T C 1.849 176.440 174.700 -0.182 0.000 1.066 177 T CA 1.990 63.956 62.100 -0.222 0.000 1.130 177 T CB -0.452 68.352 68.868 -0.106 0.000 0.864 177 T HN 0.765 nan 8.240 nan 0.000 0.481 178 A N 0.357 123.063 122.820 -0.191 0.000 2.014 178 A HA 0.192 4.512 4.320 0.000 0.000 0.218 178 A C 1.593 179.226 177.584 0.082 0.000 1.163 178 A CA 1.241 53.274 52.037 -0.006 0.000 0.652 178 A CB -0.469 18.580 19.000 0.080 0.000 0.808 178 A HN 0.785 nan 8.150 nan 0.000 0.449 179 F N -2.770 117.190 119.950 0.016 0.000 2.746 179 F HA 0.416 4.943 4.527 0.000 0.000 0.320 179 F C 1.366 177.197 175.800 0.052 0.000 1.097 179 F CA -0.232 57.784 58.000 0.027 0.000 1.195 179 F CB -0.127 38.850 39.000 -0.038 0.000 1.056 179 F HN 0.053 nan 8.300 nan 0.000 0.562 180 R N 1.334 121.736 120.500 -0.164 0.000 2.133 180 R HA -0.184 4.156 4.340 0.000 0.000 0.245 180 R C 1.501 177.939 176.300 0.230 0.000 1.137 180 R CA 2.803 58.925 56.100 0.037 0.000 0.947 180 R CB -0.855 29.416 30.300 -0.048 0.000 0.865 180 R HN 0.346 nan 8.270 nan 0.000 0.437 181 T N 0.453 115.089 114.554 0.138 0.000 2.720 181 T HA -0.194 4.157 4.350 0.000 0.000 0.268 181 T C 1.765 176.573 174.700 0.180 0.000 1.037 181 T CA 1.691 63.874 62.100 0.138 0.000 1.144 181 T CB -0.303 68.608 68.868 0.071 0.000 0.864 181 T HN 0.392 nan 8.240 nan 0.000 0.444 182 R N 1.221 121.841 120.500 0.200 0.000 2.061 182 R HA -0.029 4.311 4.340 0.000 0.000 0.230 182 R C 2.629 179.013 176.300 0.140 0.000 1.140 182 R CA 1.629 57.849 56.100 0.200 0.000 0.940 182 R CB -0.490 29.953 30.300 0.239 0.000 0.839 182 R HN 0.588 nan 8.270 nan 0.000 0.429 183 I N -1.794 118.843 120.570 0.112 0.000 2.657 183 I HA -0.203 3.967 4.170 0.000 0.000 0.261 183 I C 1.002 177.014 176.117 -0.176 0.000 1.212 183 I CA 1.410 62.671 61.300 -0.064 0.000 1.453 183 I CB -0.283 37.636 38.000 -0.136 0.000 1.092 183 I HN 0.177 nan 8.210 nan 0.000 0.452 184 Y N 1.303 121.634 120.300 0.051 0.000 2.522 184 Y HA 0.200 4.750 4.550 0.000 0.000 0.277 184 Y C 1.530 177.448 175.900 0.031 0.000 1.104 184 Y CA 0.732 58.849 58.100 0.029 0.000 1.260 184 Y CB 0.096 38.564 38.460 0.014 0.000 1.151 184 Y HN 0.184 nan 8.280 nan 0.000 0.539 185 N N -0.486 118.329 118.700 0.192 0.000 2.238 185 N HA 0.122 4.862 4.740 0.000 0.000 0.235 185 N C -0.709 174.865 175.510 0.108 0.000 1.209 185 N CA 0.015 53.142 53.050 0.128 0.000 0.879 185 N CB 0.745 39.293 38.487 0.103 0.000 1.136 185 N HN 0.168 nan 8.380 nan 0.000 0.517 186 E N -0.034 120.232 120.200 0.110 0.000 2.212 186 E HA 0.224 4.574 4.350 0.000 0.000 0.268 186 E C 0.160 176.809 176.600 0.082 0.000 0.902 186 E CA -0.406 56.060 56.400 0.110 0.000 0.779 186 E CB 1.555 31.346 29.700 0.152 0.000 1.172 186 E HN 0.134 nan 8.360 nan 0.000 0.409 187 S N 1.332 117.076 115.700 0.074 0.000 2.470 187 S HA -0.095 4.375 4.470 0.000 0.000 0.222 187 S C 0.925 175.558 174.600 0.055 0.000 1.024 187 S CA -0.093 58.141 58.200 0.056 0.000 0.931 187 S CB -0.149 63.079 63.200 0.048 0.000 0.791 187 S HN 0.581 nan 8.310 nan 0.000 0.513 188 N N 2.420 121.158 118.700 0.063 0.000 3.193 188 N HA 0.240 4.980 4.740 0.000 0.000 0.312 188 N C -0.372 175.180 175.510 0.069 0.000 1.261 188 N CA -0.035 53.051 53.050 0.060 0.000 1.208 188 N CB -0.191 38.327 38.487 0.051 0.000 1.471 188 N HN 0.648 nan 8.380 nan 0.000 0.548 189 I N -0.774 119.836 120.570 0.067 0.000 2.842 189 I HA 0.172 4.342 4.170 0.000 0.000 0.297 189 I C -1.524 174.637 176.117 0.074 0.000 1.380 189 I CA -0.855 60.495 61.300 0.083 0.000 1.018 189 I CB 2.504 40.561 38.000 0.094 0.000 1.311 189 I HN -0.065 nan 8.210 nan 0.000 0.439 190 D N 8.511 128.965 120.400 0.091 0.000 2.401 190 D HA 0.182 4.822 4.640 0.000 0.000 0.254 190 D C -1.509 174.838 176.300 0.079 0.000 1.192 190 D CA -1.504 52.538 54.000 0.070 0.000 0.885 190 D CB 1.258 42.089 40.800 0.051 0.000 1.147 190 D HN 0.255 nan 8.370 nan 0.000 0.478 191 P HA -0.227 nan 4.420 nan 0.000 0.216 191 P C 1.083 178.391 177.300 0.014 0.000 1.150 191 P CA 1.573 64.684 63.100 0.020 0.000 0.843 191 P CB -0.161 31.547 31.700 0.014 0.000 0.787 192 T N -4.731 109.843 114.554 0.032 0.000 2.985 192 T HA -0.155 4.195 4.350 0.000 0.000 0.266 192 T C 1.939 176.672 174.700 0.055 0.000 1.076 192 T CA 0.482 62.599 62.100 0.029 0.000 1.135 192 T CB -1.245 67.640 68.868 0.027 0.000 0.890 192 T HN -0.047 nan 8.240 nan 0.000 0.480 193 Y N 2.487 122.750 120.300 -0.062 0.000 2.220 193 Y HA 0.315 4.866 4.550 0.000 0.000 0.291 193 Y C 2.709 178.553 175.900 -0.093 0.000 1.129 193 Y CA 0.431 58.483 58.100 -0.081 0.000 1.161 193 Y CB -0.975 37.432 38.460 -0.089 0.000 0.997 193 Y HN 0.275 nan 8.280 nan 0.000 0.522 194 A N 0.198 122.932 122.820 -0.144 0.000 1.877 194 A HA -0.188 4.132 4.320 0.000 0.000 0.216 194 A C 2.194 179.633 177.584 -0.242 0.000 1.186 194 A CA 1.977 53.868 52.037 -0.243 0.000 0.620 194 A CB -0.647 18.279 19.000 -0.124 0.000 0.822 194 A HN 0.357 nan 8.150 nan 0.000 0.443 195 K N 0.731 121.043 120.400 -0.147 0.000 2.032 195 K HA -0.129 4.191 4.320 0.000 0.000 0.209 195 K C 2.374 178.901 176.600 -0.122 0.000 1.048 195 K CA 1.940 58.156 56.287 -0.118 0.000 0.927 195 K CB -0.403 32.061 32.500 -0.060 0.000 0.712 195 K HN 0.636 nan 8.250 nan 0.000 0.441 196 S N -0.077 115.550 115.700 -0.121 0.000 2.383 196 S HA -0.112 4.358 4.470 0.000 0.000 0.227 196 S C 1.872 176.380 174.600 -0.154 0.000 1.026 196 S CA 0.817 58.954 58.200 -0.105 0.000 0.981 196 S CB -0.441 62.718 63.200 -0.069 0.000 0.818 196 S HN 0.130 nan 8.310 nan 0.000 0.472 197 L N 1.947 123.007 121.223 -0.271 0.000 2.093 197 L HA 0.021 4.361 4.340 0.000 0.000 0.208 197 L C 2.757 179.545 176.870 -0.136 0.000 1.085 197 L CA 1.678 56.350 54.840 -0.281 0.000 0.755 197 L CB -1.015 40.735 42.059 -0.515 0.000 0.904 197 L HN 0.381 nan 8.230 nan 0.000 0.435 198 Q N -1.361 118.315 119.800 -0.208 0.000 2.226 198 Q HA -0.131 4.210 4.340 0.000 0.000 0.204 198 Q C 2.187 178.164 176.000 -0.038 0.000 0.975 198 Q CA 1.188 56.862 55.803 -0.216 0.000 0.866 198 Q CB -0.292 28.217 28.738 -0.381 0.000 0.915 198 Q HN 0.585 nan 8.270 nan 0.000 0.440 199 A N 1.345 124.140 122.820 -0.041 0.000 2.019 199 A HA -0.179 4.141 4.320 0.000 0.000 0.219 199 A C 1.654 179.247 177.584 0.014 0.000 1.164 199 A CA 1.332 53.366 52.037 -0.005 0.000 0.644 199 A CB -0.290 18.699 19.000 -0.018 0.000 0.805 199 A HN 0.389 nan 8.150 nan 0.000 0.449 200 N N -1.934 116.778 118.700 0.019 0.000 2.200 200 N HA 0.089 4.829 4.740 0.000 0.000 0.224 200 N C -0.886 174.655 175.510 0.051 0.000 1.179 200 N CA 0.060 53.130 53.050 0.033 0.000 0.877 200 N CB 0.609 39.114 38.487 0.029 0.000 1.072 200 N HN 0.331 nan 8.380 nan 0.000 0.519 201 c N 2.082 120.725 118.600 0.070 0.000 3.123 201 c HA 0.492 5.062 4.570 0.000 0.000 0.284 201 c C -2.642 171.558 174.090 0.183 0.000 1.076 201 c CA -1.500 54.869 56.329 0.067 0.000 1.416 201 c CB -0.007 42.538 42.510 0.059 0.000 1.841 201 c HN 0.197 nan 8.230 nan 0.000 0.501 202 P HA 0.145 nan 4.420 nan 0.000 0.270 202 P C 0.805 178.093 177.300 -0.020 0.000 1.227 202 P CA 0.378 63.539 63.100 0.102 0.000 0.788 202 P CB 0.777 32.484 31.700 0.012 0.000 0.926 203 S N -0.814 114.718 115.700 -0.280 0.000 2.368 203 S HA -0.016 4.455 4.470 0.000 0.000 0.225 203 S C 0.723 175.149 174.600 -0.290 0.000 1.030 203 S CA 0.945 58.777 58.200 -0.612 0.000 0.999 203 S CB -0.147 62.721 63.200 -0.553 0.000 0.844 203 S HN 0.286 nan 8.310 nan 0.000 0.459 204 V N 0.596 120.408 119.914 -0.171 0.000 2.623 204 V HA 0.717 4.837 4.120 0.000 0.000 0.304 204 V C 0.239 176.288 176.094 -0.075 0.000 1.054 204 V CA -0.060 62.173 62.300 -0.112 0.000 0.882 204 V CB 0.794 32.559 31.823 -0.097 0.000 1.002 204 V HN 0.589 nan 8.190 nan 0.000 0.424 205 G N 3.034 111.795 108.800 -0.064 0.000 2.655 205 G HA2 0.440 4.400 3.960 0.000 0.000 0.680 205 G HA3 0.440 4.400 3.960 0.000 0.000 0.680 205 G C 0.622 175.495 174.900 -0.045 0.000 1.302 205 G CA -0.163 44.909 45.100 -0.046 0.000 0.872 205 G HN 2.262 nan 8.290 nan 0.000 0.540 206 G N -0.876 107.903 108.800 -0.035 0.000 2.258 206 G HA2 -0.194 3.766 3.960 0.000 0.000 0.274 206 G HA3 -0.194 3.766 3.960 0.000 0.000 0.274 206 G C 0.754 175.621 174.900 -0.056 0.000 1.021 206 G CA 1.358 46.438 45.100 -0.033 0.000 0.798 206 G HN 1.425 nan 8.290 nan 0.000 0.507 207 D N -0.273 120.089 120.400 -0.063 0.000 2.158 207 D HA -0.057 4.583 4.640 0.000 0.000 0.197 207 D C 2.489 178.743 176.300 -0.077 0.000 0.995 207 D CA 1.868 55.817 54.000 -0.085 0.000 0.846 207 D CB -0.135 40.629 40.800 -0.061 0.000 0.941 207 D HN 0.455 nan 8.370 nan 0.000 0.456 208 T N 0.507 115.035 114.554 -0.043 0.000 2.915 208 T HA -0.069 4.281 4.350 0.000 0.000 0.269 208 T C 0.511 175.200 174.700 -0.017 0.000 1.071 208 T CA 0.260 62.346 62.100 -0.023 0.000 1.132 208 T CB -0.304 68.559 68.868 -0.009 0.000 0.878 208 T HN 0.103 nan 8.240 nan 0.000 0.479 209 N N 2.500 121.186 118.700 -0.023 0.000 2.374 209 N HA 0.076 4.816 4.740 0.000 0.000 0.269 209 N C -0.447 175.080 175.510 0.028 0.000 1.310 209 N CA 0.304 53.355 53.050 0.001 0.000 0.877 209 N CB -0.060 38.429 38.487 0.003 0.000 1.096 209 N HN 0.410 nan 8.380 nan 0.000 0.484 210 L N 1.002 122.250 121.223 0.041 0.000 2.395 210 L HA 0.340 4.680 4.340 0.000 0.000 0.269 210 L C 0.876 177.790 176.870 0.073 0.000 1.133 210 L CA -0.082 54.794 54.840 0.059 0.000 0.812 210 L CB 0.922 43.002 42.059 0.035 0.000 1.125 210 L HN 0.351 nan 8.230 nan 0.000 0.452 211 S N 1.912 117.651 115.700 0.065 0.000 2.541 211 S HA 0.541 5.012 4.470 0.000 0.000 0.280 211 S C -2.596 171.915 174.600 -0.148 0.000 1.112 211 S CA -1.228 56.947 58.200 -0.041 0.000 0.925 211 S CB 2.226 65.357 63.200 -0.115 0.000 1.067 211 S HN 0.233 nan 8.310 nan 0.000 0.479 212 P HA 0.210 nan 4.420 nan 0.000 0.268 212 P C 0.011 177.247 177.300 -0.106 0.000 1.205 212 P CA -0.071 62.996 63.100 -0.056 0.000 0.771 212 P CB 0.275 31.972 31.700 -0.006 0.000 0.858 213 F N 0.504 120.413 119.950 -0.069 0.000 2.234 213 F HA -0.016 4.511 4.527 0.000 0.000 0.296 213 F C 1.113 176.883 175.800 -0.050 0.000 1.089 213 F CA 1.517 59.465 58.000 -0.088 0.000 1.343 213 F CB 0.071 38.999 39.000 -0.120 0.000 1.040 213 F HN 0.226 nan 8.300 nan 0.000 0.498 214 D N -0.310 120.178 120.400 0.146 0.000 2.446 214 D HA 0.115 4.755 4.640 0.000 0.000 0.251 214 D C 0.816 177.108 176.300 -0.013 0.000 1.137 214 D CA -0.061 53.961 54.000 0.037 0.000 0.890 214 D CB 1.247 42.053 40.800 0.009 0.000 1.071 214 D HN -0.025 nan 8.370 nan 0.000 0.528 215 V N 3.602 123.483 119.914 -0.054 0.000 2.594 215 V HA -0.188 3.932 4.120 0.000 0.000 0.253 215 V C 1.633 177.689 176.094 -0.063 0.000 1.069 215 V CA 2.501 64.772 62.300 -0.048 0.000 1.082 215 V CB -0.293 31.485 31.823 -0.076 0.000 0.680 215 V HN 0.670 nan 8.190 nan 0.000 0.469 216 T N 0.058 114.559 114.554 -0.090 0.000 2.732 216 T HA -0.061 4.289 4.350 0.000 0.000 0.261 216 T C 1.027 175.699 174.700 -0.048 0.000 1.040 216 T CA 1.709 63.762 62.100 -0.078 0.000 1.145 216 T CB -0.251 68.558 68.868 -0.099 0.000 0.866 216 T HN 0.713 nan 8.240 nan 0.000 0.427 217 T N -0.538 113.990 114.554 -0.043 0.000 3.428 217 T HA 0.310 4.660 4.350 0.000 0.000 0.301 217 T C -2.257 172.435 174.700 -0.013 0.000 1.323 217 T CA -1.419 60.667 62.100 -0.024 0.000 1.647 217 T CB 1.600 70.454 68.868 -0.025 0.000 0.871 217 T HN -0.000 nan 8.240 nan 0.000 0.627 218 P HA -0.120 nan 4.420 nan 0.000 0.216 218 P C 0.491 177.811 177.300 0.033 0.000 1.150 218 P CA 1.243 64.356 63.100 0.022 0.000 0.843 218 P CB 0.125 31.838 31.700 0.022 0.000 0.787 219 N N -0.610 118.108 118.700 0.029 0.000 2.328 219 N HA 0.100 4.840 4.740 0.000 0.000 0.247 219 N C 0.112 175.653 175.510 0.051 0.000 1.165 219 N CA 0.085 53.160 53.050 0.042 0.000 0.873 219 N CB 0.848 39.356 38.487 0.036 0.000 1.125 219 N HN 0.299 nan 8.380 nan 0.000 0.513 220 K N 0.483 120.910 120.400 0.045 0.000 2.471 220 K HA 0.234 4.554 4.320 0.000 0.000 0.252 220 K C -1.356 175.289 176.600 0.075 0.000 0.938 220 K CA -0.589 55.738 56.287 0.067 0.000 0.796 220 K CB 1.312 33.838 32.500 0.043 0.000 1.161 220 K HN -0.197 nan 8.250 nan 0.000 0.425 221 F N 5.626 125.574 119.950 -0.004 0.000 2.466 221 F HA 0.136 4.663 4.527 0.000 0.000 0.363 221 F C -0.304 175.519 175.800 0.039 0.000 1.109 221 F CA 0.798 58.791 58.000 -0.012 0.000 1.161 221 F CB 0.223 39.196 39.000 -0.045 0.000 1.117 221 F HN 0.690 nan 8.300 nan 0.000 0.539 222 D N 2.624 122.919 120.400 -0.175 0.000 2.768 222 D HA 0.102 4.743 4.640 0.000 0.000 0.327 222 D C -0.202 176.029 176.300 -0.115 0.000 1.302 222 D CA -0.759 53.253 54.000 0.021 0.000 0.897 222 D CB 0.078 40.899 40.800 0.034 0.000 1.420 222 D HN 0.266 nan 8.370 nan 0.000 0.494 223 N N -0.171 118.497 118.700 -0.054 0.000 2.521 223 N HA 0.026 4.767 4.740 0.000 0.000 0.188 223 N C 1.377 176.813 175.510 -0.124 0.000 1.146 223 N CA 0.616 53.515 53.050 -0.253 0.000 0.893 223 N CB -0.434 38.004 38.487 -0.081 0.000 0.975 223 N HN 0.504 nan 8.380 nan 0.000 0.451 224 A N 0.485 123.230 122.820 -0.125 0.000 2.032 224 A HA -0.232 4.088 4.320 0.000 0.000 0.221 224 A C 1.932 179.416 177.584 -0.167 0.000 1.165 224 A CA 1.077 53.043 52.037 -0.119 0.000 0.645 224 A CB -1.106 17.833 19.000 -0.101 0.000 0.807 224 A HN 0.459 nan 8.150 nan 0.000 0.453 225 Y N -0.394 119.672 120.300 -0.390 0.000 2.114 225 Y HA -0.324 4.226 4.550 0.000 0.000 0.282 225 Y C 2.009 177.603 175.900 -0.510 0.000 1.165 225 Y CA 2.138 59.933 58.100 -0.508 0.000 1.148 225 Y CB -0.651 37.343 38.460 -0.777 0.000 0.972 225 Y HN 0.407 nan 8.280 nan 0.000 0.504 226 Y N -0.291 119.771 120.300 -0.396 0.000 2.293 226 Y HA -0.155 4.396 4.550 0.000 0.000 0.291 226 Y C 2.410 178.066 175.900 -0.407 0.000 1.137 226 Y CA 1.409 59.252 58.100 -0.429 0.000 1.202 226 Y CB -0.550 37.774 38.460 -0.226 0.000 0.990 226 Y HN 0.133 nan 8.280 nan 0.000 0.537 227 I N -0.066 120.391 120.570 -0.189 0.000 2.226 227 I HA -0.311 3.859 4.170 0.000 0.000 0.245 227 I C 1.808 177.743 176.117 -0.304 0.000 1.100 227 I CA 1.196 62.367 61.300 -0.214 0.000 1.374 227 I CB -0.423 37.485 38.000 -0.154 0.000 1.057 227 I HN 0.215 nan 8.210 nan 0.000 0.413 228 N N 0.959 119.455 118.700 -0.341 0.000 2.036 228 N HA -0.181 4.559 4.740 0.000 0.000 0.195 228 N C 1.734 176.996 175.510 -0.415 0.000 1.037 228 N CA 1.321 54.144 53.050 -0.379 0.000 0.855 228 N CB -0.571 37.681 38.487 -0.391 0.000 1.033 228 N HN 0.111 nan 8.380 nan 0.000 0.423 229 L N 1.376 122.296 121.223 -0.505 0.000 2.043 229 L HA -0.117 4.223 4.340 0.000 0.000 0.212 229 L C 2.169 178.667 176.870 -0.619 0.000 1.075 229 L CA 1.509 56.066 54.840 -0.471 0.000 0.752 229 L CB -0.614 41.160 42.059 -0.475 0.000 0.891 229 L HN 0.190 nan 8.230 nan 0.000 0.432 230 R N -0.544 119.458 120.500 -0.831 0.000 2.120 230 R HA -0.095 4.245 4.340 0.000 0.000 0.234 230 R C 1.124 177.153 176.300 -0.451 0.000 1.123 230 R CA 1.169 56.649 56.100 -1.033 0.000 0.975 230 R CB -0.387 29.502 30.300 -0.685 0.000 0.866 230 R HN 0.470 nan 8.270 nan 0.000 0.446 231 N N 0.921 119.428 118.700 -0.322 0.000 2.314 231 N HA 0.024 4.764 4.740 0.000 0.000 0.200 231 N C -0.372 175.049 175.510 -0.148 0.000 1.135 231 N CA 0.160 53.093 53.050 -0.193 0.000 0.835 231 N CB 0.540 38.906 38.487 -0.202 0.000 0.989 231 N HN 0.110 nan 8.380 nan 0.000 0.478 232 K N 0.286 120.605 120.400 -0.135 0.000 3.071 232 K HA -0.180 4.140 4.320 0.000 0.000 0.265 232 K C -0.141 176.403 176.600 -0.093 0.000 1.060 232 K CA 0.598 56.855 56.287 -0.052 0.000 0.767 232 K CB -1.054 31.462 32.500 0.027 0.000 1.241 232 K HN 0.262 nan 8.250 nan 0.000 0.486 233 K N 0.399 120.655 120.400 -0.240 0.000 2.593 233 K HA 0.097 4.417 4.320 0.000 0.000 0.208 233 K C 0.769 177.156 176.600 -0.356 0.000 1.051 233 K CA 0.157 56.164 56.287 -0.468 0.000 1.111 233 K CB 1.023 33.070 32.500 -0.756 0.000 0.849 233 K HN 0.322 nan 8.250 nan 0.000 0.479 234 G N 0.667 109.381 108.800 -0.143 0.000 2.483 234 G HA2 0.059 4.019 3.960 0.000 0.000 0.248 234 G HA3 0.059 4.019 3.960 0.000 0.000 0.248 234 G C 0.734 175.688 174.900 0.089 0.000 1.248 234 G CA -0.525 44.535 45.100 -0.067 0.000 0.838 234 G HN 0.143 nan 8.290 nan 0.000 0.566 235 L N 0.952 122.234 121.223 0.099 0.000 2.022 235 L HA 0.230 4.570 4.340 0.000 0.000 0.204 235 L C 1.287 178.171 176.870 0.023 0.000 1.076 235 L CA 0.795 55.618 54.840 -0.027 0.000 0.749 235 L CB -0.266 41.649 42.059 -0.240 0.000 0.903 235 L HN 0.350 nan 8.230 nan 0.000 0.439 236 L N -1.413 119.896 121.223 0.143 0.000 2.468 236 L HA 0.031 4.372 4.340 0.000 0.000 0.254 236 L C 1.649 178.668 176.870 0.248 0.000 1.171 236 L CA -0.294 54.685 54.840 0.231 0.000 0.809 236 L CB 0.252 42.483 42.059 0.287 0.000 1.155 236 L HN 0.224 nan 8.230 nan 0.000 0.473 237 H N 0.981 120.166 119.070 0.191 0.000 2.326 237 H HA -0.135 4.422 4.556 0.000 0.000 0.301 237 H C 1.984 177.417 175.328 0.176 0.000 1.081 237 H CA 2.074 58.231 56.048 0.182 0.000 1.334 237 H CB 0.341 30.230 29.762 0.212 0.000 1.385 237 H HN 0.801 nan 8.280 nan 0.000 0.504 238 S N 0.275 116.129 115.700 0.257 0.000 2.419 238 S HA -0.135 4.335 4.470 0.000 0.000 0.233 238 S C 1.630 176.310 174.600 0.132 0.000 1.016 238 S CA 1.351 59.658 58.200 0.177 0.000 0.974 238 S CB -0.091 63.229 63.200 0.200 0.000 0.786 238 S HN 0.366 nan 8.310 nan 0.000 0.492 239 D N 1.577 122.092 120.400 0.190 0.000 2.077 239 D HA -0.073 4.567 4.640 0.000 0.000 0.196 239 D C 2.134 178.481 176.300 0.077 0.000 0.986 239 D CA 1.411 55.540 54.000 0.214 0.000 0.829 239 D CB -0.629 40.337 40.800 0.277 0.000 0.983 239 D HN 0.395 nan 8.370 nan 0.000 0.453 240 Q N 0.359 120.180 119.800 0.036 0.000 2.291 240 Q HA -0.105 4.235 4.340 0.000 0.000 0.206 240 Q C 1.857 177.854 176.000 -0.006 0.000 0.976 240 Q CA 0.957 56.767 55.803 0.011 0.000 0.875 240 Q CB -0.075 28.672 28.738 0.015 0.000 0.927 240 Q HN 0.170 nan 8.270 nan 0.000 0.450 241 Q N -0.316 119.447 119.800 -0.062 0.000 2.181 241 Q HA -0.138 4.202 4.340 0.000 0.000 0.205 241 Q C 1.954 177.955 176.000 0.001 0.000 0.980 241 Q CA 1.067 56.830 55.803 -0.067 0.000 0.862 241 Q CB -0.172 28.522 28.738 -0.073 0.000 0.905 241 Q HN 0.476 nan 8.270 nan 0.000 0.429 242 L N -1.252 119.999 121.223 0.046 0.000 2.083 242 L HA -0.089 4.251 4.340 0.000 0.000 0.209 242 L C 1.009 177.956 176.870 0.129 0.000 1.083 242 L CA 0.648 55.541 54.840 0.087 0.000 0.752 242 L CB -0.141 41.995 42.059 0.129 0.000 0.899 242 L HN 0.055 nan 8.230 nan 0.000 0.433 243 F N 1.074 121.004 119.950 -0.035 0.000 2.451 243 F HA 0.328 4.855 4.527 0.000 0.000 0.367 243 F C 0.229 176.004 175.800 -0.041 0.000 1.100 243 F CA -0.532 57.445 58.000 -0.038 0.000 1.171 243 F CB 0.164 39.128 39.000 -0.059 0.000 1.405 243 F HN -0.089 nan 8.300 nan 0.000 0.482 244 N N 3.432 121.975 118.700 -0.260 0.000 2.622 244 N HA 0.164 4.904 4.740 0.000 0.000 0.293 244 N C 0.463 175.838 175.510 -0.225 0.000 1.788 244 N CA 0.430 53.359 53.050 -0.201 0.000 0.860 244 N CB 0.615 39.054 38.487 -0.080 0.000 1.388 244 N HN 0.824 nan 8.380 nan 0.000 0.496 245 G N 0.946 109.531 108.800 -0.359 0.000 2.272 245 G HA2 -0.237 3.723 3.960 0.000 0.000 0.280 245 G HA3 -0.237 3.723 3.960 0.000 0.000 0.280 245 G C -0.051 174.751 174.900 -0.162 0.000 1.067 245 G CA 0.833 45.786 45.100 -0.245 0.000 0.902 245 G HN 0.574 nan 8.290 nan 0.000 0.500 246 V N -4.235 115.578 119.914 -0.168 0.000 3.156 246 V HA 0.882 5.003 4.120 0.000 0.000 0.311 246 V C 1.565 177.611 176.094 -0.080 0.000 1.208 246 V CA 0.502 62.745 62.300 -0.095 0.000 1.063 246 V CB 0.980 32.766 31.823 -0.063 0.000 1.098 246 V HN 0.905 nan 8.190 nan 0.000 0.452 247 S N 0.247 115.921 115.700 -0.044 0.000 2.374 247 S HA -0.255 4.215 4.470 0.000 0.000 0.227 247 S C 1.751 176.339 174.600 -0.020 0.000 1.037 247 S CA 2.238 60.420 58.200 -0.029 0.000 1.024 247 S CB -1.504 61.689 63.200 -0.013 0.000 0.861 247 S HN 1.503 nan 8.310 nan 0.000 0.456 248 T N -0.128 114.423 114.554 -0.005 0.000 2.977 248 T HA -0.078 4.272 4.350 0.000 0.000 0.271 248 T C 1.066 175.798 174.700 0.053 0.000 1.105 248 T CA 1.291 63.407 62.100 0.027 0.000 1.116 248 T CB -0.708 68.190 68.868 0.051 0.000 0.878 248 T HN 0.297 nan 8.240 nan 0.000 0.509 249 D N 2.438 122.844 120.400 0.011 0.000 2.106 249 D HA -0.158 4.482 4.640 0.000 0.000 0.191 249 D C 2.529 178.910 176.300 0.135 0.000 0.997 249 D CA 2.064 56.102 54.000 0.063 0.000 0.834 249 D CB -0.584 40.083 40.800 -0.222 0.000 0.956 249 D HN 0.634 nan 8.370 nan 0.000 0.448 250 S N -0.097 115.622 115.700 0.031 0.000 2.387 250 S HA -0.284 4.186 4.470 0.000 0.000 0.230 250 S C 1.964 176.534 174.600 -0.049 0.000 1.035 250 S CA 1.373 59.574 58.200 0.002 0.000 1.014 250 S CB -0.417 62.767 63.200 -0.028 0.000 0.836 250 S HN 0.102 nan 8.310 nan 0.000 0.466 251 Q N 1.368 121.129 119.800 -0.066 0.000 2.119 251 Q HA 0.044 4.384 4.340 0.000 0.000 0.201 251 Q C 2.106 177.968 176.000 -0.229 0.000 0.972 251 Q CA 1.618 57.301 55.803 -0.200 0.000 0.847 251 Q CB -0.834 27.829 28.738 -0.124 0.000 0.903 251 Q HN 0.481 nan 8.270 nan 0.000 0.433 252 V N 0.014 119.936 119.914 0.014 0.000 2.295 252 V HA -0.294 3.826 4.120 0.000 0.000 0.246 252 V C 2.140 178.214 176.094 -0.033 0.000 1.049 252 V CA 2.231 64.595 62.300 0.106 0.000 1.024 252 V CB -1.111 30.869 31.823 0.261 0.000 0.648 252 V HN 0.430 nan 8.190 nan 0.000 0.447 253 T N 0.492 115.041 114.554 -0.008 0.000 2.684 253 T HA -0.202 4.148 4.350 0.000 0.000 0.267 253 T C 2.099 176.742 174.700 -0.095 0.000 1.036 253 T CA 1.706 63.782 62.100 -0.039 0.000 1.148 253 T CB -0.531 68.349 68.868 0.019 0.000 0.863 253 T HN 0.584 nan 8.240 nan 0.000 0.436 254 A N 0.793 123.512 122.820 -0.169 0.000 1.892 254 A HA -0.154 4.166 4.320 0.000 0.000 0.218 254 A C 2.104 179.585 177.584 -0.172 0.000 1.188 254 A CA 1.716 53.625 52.037 -0.214 0.000 0.631 254 A CB -1.083 17.701 19.000 -0.360 0.000 0.822 254 A HN 0.533 nan 8.150 nan 0.000 0.447 255 Y N 1.158 121.306 120.300 -0.253 0.000 2.242 255 Y HA -0.147 4.403 4.550 0.000 0.000 0.291 255 Y C 3.160 178.905 175.900 -0.259 0.000 1.137 255 Y CA 0.925 58.802 58.100 -0.371 0.000 1.181 255 Y CB -0.923 36.928 38.460 -1.016 0.000 0.989 255 Y HN 0.495 nan 8.280 nan 0.000 0.527 256 S N -0.158 115.514 115.700 -0.046 0.000 2.399 256 S HA -0.166 4.304 4.470 0.000 0.000 0.231 256 S C 1.607 176.197 174.600 -0.015 0.000 1.022 256 S CA 1.451 59.641 58.200 -0.017 0.000 0.983 256 S CB -0.427 62.743 63.200 -0.050 0.000 0.803 256 S HN 0.413 nan 8.310 nan 0.000 0.480 257 N N 2.035 120.725 118.700 -0.016 0.000 2.463 257 N HA 0.126 4.866 4.740 0.000 0.000 0.181 257 N C -0.159 175.365 175.510 0.022 0.000 1.078 257 N CA 0.369 53.415 53.050 -0.006 0.000 0.902 257 N CB -0.205 38.272 38.487 -0.018 0.000 0.970 257 N HN 0.431 nan 8.380 nan 0.000 0.451 258 N N -0.041 118.692 118.700 0.054 0.000 2.558 258 N HA 0.259 4.999 4.740 0.000 0.000 0.285 258 N C -0.008 175.598 175.510 0.160 0.000 1.112 258 N CA -0.152 52.954 53.050 0.093 0.000 0.857 258 N CB 1.592 40.131 38.487 0.088 0.000 1.376 258 N HN -0.093 nan 8.380 nan 0.000 0.526 259 A N 2.982 125.890 122.820 0.146 0.000 1.930 259 A HA 0.040 4.360 4.320 0.000 0.000 0.217 259 A C 2.040 179.757 177.584 0.222 0.000 1.175 259 A CA 1.846 54.008 52.037 0.208 0.000 0.627 259 A CB -0.469 18.626 19.000 0.158 0.000 0.815 259 A HN 0.681 nan 8.150 nan 0.000 0.443 260 A N 0.060 122.973 122.820 0.154 0.000 1.865 260 A HA -0.161 4.159 4.320 0.000 0.000 0.217 260 A C 2.486 180.153 177.584 0.137 0.000 1.191 260 A CA 2.801 54.912 52.037 0.124 0.000 0.623 260 A CB -1.574 17.482 19.000 0.093 0.000 0.826 260 A HN 0.810 nan 8.150 nan 0.000 0.444 261 T N -3.053 111.606 114.554 0.176 0.000 2.833 261 T HA -0.175 4.175 4.350 0.000 0.000 0.269 261 T C 1.675 176.540 174.700 0.275 0.000 1.054 261 T CA 1.558 63.787 62.100 0.215 0.000 1.135 261 T CB -0.498 68.508 68.868 0.229 0.000 0.869 261 T HN 0.391 nan 8.240 nan 0.000 0.466 262 F N 3.078 123.088 119.950 0.099 0.000 2.113 262 F HA 0.064 4.591 4.527 0.000 0.000 0.297 262 F C 1.871 177.662 175.800 -0.015 0.000 1.103 262 F CA 1.179 59.049 58.000 -0.218 0.000 1.248 262 F CB -0.981 37.849 39.000 -0.283 0.000 0.999 262 F HN 0.181 nan 8.300 nan 0.000 0.475 263 N N -0.805 117.753 118.700 -0.238 0.000 2.166 263 N HA -0.163 4.577 4.740 0.000 0.000 0.186 263 N C 1.644 177.115 175.510 -0.064 0.000 1.019 263 N CA 1.783 54.703 53.050 -0.217 0.000 0.856 263 N CB -0.275 38.211 38.487 -0.001 0.000 0.993 263 N HN 0.282 nan 8.380 nan 0.000 0.426 264 T N 0.716 115.271 114.554 0.002 0.000 2.701 264 T HA -0.096 4.254 4.350 0.000 0.000 0.263 264 T C 1.082 175.788 174.700 0.009 0.000 1.040 264 T CA 1.093 63.214 62.100 0.035 0.000 1.147 264 T CB -0.298 68.608 68.868 0.064 0.000 0.865 264 T HN 0.177 nan 8.240 nan 0.000 0.426 265 D N 0.427 120.845 120.400 0.029 0.000 2.144 265 D HA -0.036 4.604 4.640 0.000 0.000 0.199 265 D C 1.670 177.934 176.300 -0.061 0.000 0.984 265 D CA 0.649 54.675 54.000 0.043 0.000 0.834 265 D CB -0.388 40.530 40.800 0.195 0.000 0.955 265 D HN 0.308 nan 8.370 nan 0.000 0.465 266 F N 1.402 121.161 119.950 -0.318 0.000 2.113 266 F HA -0.028 4.499 4.527 0.000 0.000 0.297 266 F C 2.296 177.805 175.800 -0.485 0.000 1.103 266 F CA 1.808 59.562 58.000 -0.408 0.000 1.248 266 F CB -0.450 38.177 39.000 -0.622 0.000 0.999 266 F HN -0.034 nan 8.300 nan 0.000 0.475 267 G N 0.303 108.928 108.800 -0.292 0.000 2.446 267 G HA2 -0.325 3.635 3.960 0.000 0.000 0.217 267 G HA3 -0.325 3.635 3.960 0.000 0.000 0.217 267 G C 1.565 176.140 174.900 -0.540 0.000 1.168 267 G CA 1.090 45.910 45.100 -0.468 0.000 0.771 267 G HN 0.329 nan 8.290 nan 0.000 0.551 268 N N 1.378 119.923 118.700 -0.259 0.000 2.058 268 N HA -0.095 4.646 4.740 0.000 0.000 0.191 268 N C 2.553 177.934 175.510 -0.215 0.000 1.037 268 N CA 1.484 54.432 53.050 -0.170 0.000 0.848 268 N CB -0.806 37.643 38.487 -0.063 0.000 1.021 268 N HN 0.295 nan 8.380 nan 0.000 0.422 269 A N 1.338 124.018 122.820 -0.233 0.000 1.948 269 A HA -0.133 4.187 4.320 0.000 0.000 0.220 269 A C 2.197 179.623 177.584 -0.264 0.000 1.177 269 A CA 1.378 53.327 52.037 -0.147 0.000 0.636 269 A CB -0.375 18.526 19.000 -0.164 0.000 0.815 269 A HN 0.140 nan 8.150 nan 0.000 0.449 270 M N -0.765 118.433 119.600 -0.670 0.000 2.229 270 M HA 0.017 4.497 4.480 0.000 0.000 0.264 270 M C 2.084 178.181 176.300 -0.338 0.000 1.063 270 M CA 1.096 55.969 55.300 -0.711 0.000 1.114 270 M CB -1.026 30.689 32.600 -1.475 0.000 1.387 270 M HN 0.443 nan 8.290 nan 0.000 0.420 271 I N -0.316 120.052 120.570 -0.336 0.000 2.252 271 I HA -0.301 3.869 4.170 0.000 0.000 0.245 271 I C 2.530 178.647 176.117 0.001 0.000 1.102 271 I CA 1.074 62.331 61.300 -0.072 0.000 1.385 271 I CB -0.388 37.588 38.000 -0.039 0.000 1.064 271 I HN 0.303 nan 8.210 nan 0.000 0.414 272 K N 1.044 121.437 120.400 -0.011 0.000 2.057 272 K HA -0.223 4.097 4.320 0.000 0.000 0.207 272 K C 2.289 178.955 176.600 0.110 0.000 1.049 272 K CA 1.521 57.816 56.287 0.013 0.000 0.931 272 K CB -0.073 32.429 32.500 0.004 0.000 0.714 272 K HN 0.201 nan 8.250 nan 0.000 0.440 273 M N -0.066 119.698 119.600 0.272 0.000 2.175 273 M HA -0.072 4.408 4.480 0.000 0.000 0.264 273 M C 1.673 178.069 176.300 0.160 0.000 1.063 273 M CA 1.851 57.369 55.300 0.364 0.000 1.119 273 M CB -0.182 32.532 32.600 0.190 0.000 1.377 273 M HN 0.272 nan 8.290 nan 0.000 0.415 274 G N -0.117 108.777 108.800 0.158 0.000 2.776 274 G HA2 -0.142 3.818 3.960 0.000 0.000 0.209 274 G HA3 -0.142 3.818 3.960 0.000 0.000 0.209 274 G C 0.716 175.695 174.900 0.131 0.000 1.145 274 G CA 0.480 45.716 45.100 0.227 0.000 0.791 274 G HN 0.640 nan 8.290 nan 0.000 0.530 275 N N -0.579 118.165 118.700 0.073 0.000 2.205 275 N HA 0.231 4.971 4.740 0.000 0.000 0.201 275 N C 0.004 175.511 175.510 -0.004 0.000 1.128 275 N CA -0.409 52.653 53.050 0.021 0.000 0.867 275 N CB 0.529 39.010 38.487 -0.011 0.000 0.996 275 N HN 0.166 nan 8.380 nan 0.000 0.503 276 L N 2.058 123.289 121.223 0.014 0.000 2.562 276 L HA 0.033 4.373 4.340 0.000 0.000 0.271 276 L C 0.239 177.097 176.870 -0.019 0.000 1.167 276 L CA -0.013 54.815 54.840 -0.019 0.000 0.917 276 L CB 0.193 42.252 42.059 -0.000 0.000 1.187 276 L HN 0.166 nan 8.230 nan 0.000 0.482 277 S N 3.069 118.747 115.700 -0.038 0.000 3.229 277 S HA -0.123 4.347 4.470 0.000 0.000 0.319 277 S C -1.949 172.643 174.600 -0.013 0.000 0.897 277 S CA -0.273 57.910 58.200 -0.030 0.000 1.333 277 S CB -1.608 61.570 63.200 -0.036 0.000 0.914 277 S HN 0.530 nan 8.310 nan 0.000 0.498 278 P HA 0.380 nan 4.420 nan 0.000 0.284 278 P C -0.079 177.212 177.300 -0.015 0.000 1.253 278 P CA -0.648 62.447 63.100 -0.009 0.000 0.800 278 P CB 0.772 32.462 31.700 -0.018 0.000 0.961 279 L N 3.111 124.328 121.223 -0.010 0.000 2.331 279 L HA 0.388 4.728 4.340 0.000 0.000 0.278 279 L C 1.275 178.132 176.870 -0.022 0.000 1.106 279 L CA 0.224 55.059 54.840 -0.008 0.000 0.824 279 L CB 0.721 42.782 42.059 0.003 0.000 1.142 279 L HN 0.551 nan 8.230 nan 0.000 0.443 280 T N -1.133 113.411 114.554 -0.017 0.000 2.804 280 T HA 0.747 5.097 4.350 0.000 0.000 0.290 280 T C 0.537 175.242 174.700 0.010 0.000 1.099 280 T CA -0.114 61.973 62.100 -0.022 0.000 1.011 280 T CB 1.703 70.552 68.868 -0.033 0.000 1.291 280 T HN 0.846 nan 8.240 nan 0.000 0.523 281 G N 1.299 110.119 108.800 0.033 0.000 2.815 281 G HA2 -0.371 3.589 3.960 0.000 0.000 0.326 281 G HA3 -0.371 3.589 3.960 0.000 0.000 0.326 281 G C 1.025 175.959 174.900 0.056 0.000 1.191 281 G CA 2.064 47.197 45.100 0.055 0.000 0.965 281 G HN 2.051 nan 8.290 nan 0.000 0.564 282 T N -1.825 112.752 114.554 0.038 0.000 3.044 282 T HA 0.574 4.924 4.350 0.000 0.000 0.260 282 T C 0.989 175.705 174.700 0.026 0.000 1.019 282 T CA 1.107 63.228 62.100 0.035 0.000 0.921 282 T CB 0.358 69.243 68.868 0.028 0.000 1.053 282 T HN 0.800 nan 8.240 nan 0.000 0.533 283 S N 1.604 117.317 115.700 0.021 0.000 2.564 283 S HA 0.557 5.027 4.470 0.000 0.000 0.278 283 S C 1.213 175.823 174.600 0.017 0.000 1.333 283 S CA 0.173 58.382 58.200 0.015 0.000 1.048 283 S CB 0.230 63.436 63.200 0.010 0.000 0.900 283 S HN 1.080 nan 8.310 nan 0.000 0.505 284 G N 2.211 111.019 108.800 0.015 0.000 2.645 284 G HA2 -0.162 3.798 3.960 0.000 0.000 0.246 284 G HA3 -0.162 3.798 3.960 0.000 0.000 0.246 284 G C -0.712 174.199 174.900 0.019 0.000 1.322 284 G CA 0.243 45.352 45.100 0.015 0.000 0.898 284 G HN 0.951 nan 8.290 nan 0.000 0.573 285 Q N -1.964 117.848 119.800 0.020 0.000 2.687 285 Q HA 0.745 5.085 4.340 0.000 0.000 0.305 285 Q C -0.854 175.166 176.000 0.034 0.000 1.006 285 Q CA -1.232 54.586 55.803 0.024 0.000 0.763 285 Q CB 1.753 30.497 28.738 0.011 0.000 1.506 285 Q HN 0.616 nan 8.270 nan 0.000 0.459 286 I N 2.156 122.749 120.570 0.039 0.000 2.347 286 I HA 0.333 4.503 4.170 0.000 0.000 0.283 286 I C -0.030 176.102 176.117 0.025 0.000 1.058 286 I CA -0.374 60.954 61.300 0.046 0.000 1.202 286 I CB 0.359 38.398 38.000 0.065 0.000 1.386 286 I HN 0.560 nan 8.210 nan 0.000 0.475 287 R N 2.894 123.405 120.500 0.018 0.000 2.623 287 R HA 0.067 4.408 4.340 0.000 0.000 0.271 287 R C 1.410 177.713 176.300 0.004 0.000 1.043 287 R CA 0.315 56.418 56.100 0.006 0.000 1.083 287 R CB 0.694 30.996 30.300 0.004 0.000 0.974 287 R HN 0.651 nan 8.270 nan 0.000 0.436 288 T N -1.904 112.649 114.554 -0.002 0.000 3.051 288 T HA -0.014 4.336 4.350 0.000 0.000 0.255 288 T C 0.670 175.368 174.700 -0.003 0.000 1.085 288 T CA 0.165 62.262 62.100 -0.004 0.000 1.109 288 T CB 0.174 69.038 68.868 -0.006 0.000 0.921 288 T HN 0.421 nan 8.240 nan 0.000 0.488 289 N N -0.139 118.558 118.700 -0.004 0.000 2.519 289 N HA 0.233 4.974 4.740 0.000 0.000 0.286 289 N C 0.380 175.891 175.510 0.001 0.000 1.079 289 N CA -0.589 52.460 53.050 -0.002 0.000 0.878 289 N CB 1.313 39.795 38.487 -0.008 0.000 1.375 289 N HN 0.118 nan 8.380 nan 0.000 0.514 290 c N 2.304 120.914 118.600 0.016 0.000 2.409 290 c HA 0.004 4.574 4.570 0.000 0.000 0.288 290 c C 2.151 176.254 174.090 0.022 0.000 1.395 290 c CA 0.411 56.758 56.329 0.029 0.000 1.792 290 c CB -0.870 41.673 42.510 0.056 0.000 1.847 290 c HN 0.657 nan 8.230 nan 0.000 0.534 291 R N 1.079 121.582 120.500 0.005 0.000 2.240 291 R HA 0.021 4.361 4.340 0.000 0.000 0.203 291 R C 0.679 176.960 176.300 -0.032 0.000 1.011 291 R CA 0.693 56.783 56.100 -0.016 0.000 1.007 291 R CB 0.025 30.311 30.300 -0.024 0.000 0.911 291 R HN 0.707 nan 8.270 nan 0.000 0.468 292 K N -0.921 119.453 120.400 -0.044 0.000 2.495 292 K HA 0.346 4.666 4.320 0.000 0.000 0.268 292 K C -1.085 175.457 176.600 -0.095 0.000 1.008 292 K CA -0.856 55.378 56.287 -0.087 0.000 0.882 292 K CB 1.562 34.016 32.500 -0.078 0.000 1.443 292 K HN -0.337 nan 8.250 nan 0.000 0.447 293 T N 1.628 116.094 114.554 -0.148 0.000 2.897 293 T HA 0.190 4.540 4.350 0.000 0.000 0.294 293 T C 0.020 174.670 174.700 -0.083 0.000 1.004 293 T CA -0.585 61.440 62.100 -0.125 0.000 1.106 293 T CB 0.451 69.210 68.868 -0.183 0.000 0.949 293 T HN 0.450 nan 8.240 nan 0.000 0.520 294 N N 0.000 118.667 118.700 -0.055 0.000 1.763 294 N HA 0.000 4.740 4.740 0.000 0.000 0.220 294 N CA 0.000 53.028 53.050 -0.037 0.000 0.885 294 N CB 0.000 38.474 38.487 -0.021 0.000 1.341 294 N HN 0.000 nan 8.380 nan 0.000 0.667