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 1zxy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNINEILKKL INKSDLEINE AEELAKAIIR GEVPEILVSA ILVALRMKGE DATA SEQUENCE SKNEIVGFAR AMRELAIKID VPNAIDTAGT GGDGLGTVNV STASAILLSL DATA SEQUENCE VNPVAKHGNR AVSGKSGSAD VLEALGYNII VPPERAKELV NKTNFVFLFA DATA SEQUENCE QYYHPAMKNV ANVRKTLGIR TIFNILGPLT NPANAKYQLM GVFSKDHLDL DATA SEQUENCE LSKSAYELDF NKIILVYGEP GIDEVSPIGN TFMKIVSKRG IEEVKLNVTD DATA SEQUENCE FGISPIPIEK LIVNSAEDSA IKIVRAFLGK DEHVAEFIKI NTAVALFALD DATA SEQUENCE RVGDFREGYE YADHLIEKSL DKLNEIISMN GDVTKLKTIV VKSS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 N N 5.522 124.222 118.700 0.001 0.000 2.426 2 N HA 0.299 5.038 4.740 -0.001 0.000 0.257 2 N C 1.094 176.609 175.510 0.008 0.000 1.002 2 N CA -0.411 52.642 53.050 0.004 0.000 0.942 2 N CB 0.695 39.185 38.487 0.005 0.000 1.112 2 N HN 0.656 nan 8.380 nan 0.000 0.499 3 I N 2.420 122.995 120.570 0.009 0.000 2.194 3 I HA -0.265 3.905 4.170 -0.001 0.000 0.246 3 I C 2.069 178.196 176.117 0.017 0.000 1.093 3 I CA 1.044 62.353 61.300 0.015 0.000 1.355 3 I CB -1.199 36.810 38.000 0.016 0.000 1.046 3 I HN 0.660 nan 8.210 nan 0.000 0.413 4 N N 1.220 119.928 118.700 0.014 0.000 2.084 4 N HA -0.202 4.537 4.740 -0.001 0.000 0.190 4 N C 1.796 177.314 175.510 0.013 0.000 1.030 4 N CA 1.488 54.546 53.050 0.013 0.000 0.849 4 N CB 0.120 38.614 38.487 0.010 0.000 1.012 4 N HN 0.468 nan 8.380 nan 0.000 0.423 5 E N 0.396 120.603 120.200 0.012 0.000 2.085 5 E HA -0.157 4.193 4.350 -0.001 0.000 0.194 5 E C 2.141 178.750 176.600 0.015 0.000 0.994 5 E CA 0.857 57.264 56.400 0.012 0.000 0.801 5 E CB 0.033 29.739 29.700 0.009 0.000 0.743 5 E HN 0.360 nan 8.360 nan 0.000 0.453 6 I N 0.857 121.438 120.570 0.018 0.000 2.099 6 I HA -0.249 3.920 4.170 -0.001 0.000 0.239 6 I C 2.543 178.676 176.117 0.028 0.000 1.066 6 I CA 0.975 62.290 61.300 0.025 0.000 1.324 6 I CB -1.133 36.885 38.000 0.031 0.000 1.037 6 I HN 0.210 nan 8.210 nan 0.000 0.401 7 L N 1.281 122.520 121.223 0.027 0.000 1.990 7 L HA -0.223 4.116 4.340 -0.001 0.000 0.213 7 L C 2.477 179.359 176.870 0.019 0.000 1.072 7 L CA 2.013 56.868 54.840 0.026 0.000 0.755 7 L CB -0.849 41.225 42.059 0.025 0.000 0.889 7 L HN 0.135 nan 8.230 nan 0.000 0.432 8 K N -0.713 119.697 120.400 0.016 0.000 2.152 8 K HA -0.236 4.083 4.320 -0.001 0.000 0.206 8 K C 2.193 178.800 176.600 0.012 0.000 1.048 8 K CA 1.605 57.899 56.287 0.012 0.000 0.933 8 K CB -0.150 32.356 32.500 0.011 0.000 0.721 8 K HN 0.334 nan 8.250 nan 0.000 0.447 9 K N 1.021 121.429 120.400 0.014 0.000 2.062 9 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 9 K C 1.924 178.532 176.600 0.013 0.000 1.051 9 K CA 0.853 57.149 56.287 0.014 0.000 0.941 9 K CB 0.087 32.596 32.500 0.017 0.000 0.719 9 K HN 0.041 nan 8.250 nan 0.000 0.440 10 L N 0.945 122.177 121.223 0.016 0.000 2.072 10 L HA -0.152 4.187 4.340 -0.001 0.000 0.205 10 L C 2.267 179.142 176.870 0.007 0.000 1.079 10 L CA 0.462 55.309 54.840 0.012 0.000 0.752 10 L CB -0.382 41.687 42.059 0.017 0.000 0.906 10 L HN 0.199 nan 8.230 nan 0.000 0.436 11 I N 0.159 120.735 120.570 0.009 0.000 2.335 11 I HA -0.295 3.875 4.170 -0.001 0.000 0.251 11 I C 1.812 177.931 176.117 0.004 0.000 1.129 11 I CA 1.534 62.838 61.300 0.007 0.000 1.402 11 I CB -1.132 36.873 38.000 0.008 0.000 1.069 11 I HN 0.413 nan 8.210 nan 0.000 0.424 12 N N 1.328 120.031 118.700 0.005 0.000 2.449 12 N HA -0.050 4.689 4.740 -0.001 0.000 0.191 12 N C -0.002 175.509 175.510 0.002 0.000 1.161 12 N CA 0.066 53.118 53.050 0.004 0.000 0.863 12 N CB 0.182 38.671 38.487 0.005 0.000 0.980 12 N HN 0.310 nan 8.380 nan 0.000 0.458 13 K N -0.021 120.380 120.400 0.001 0.000 3.117 13 K HA -0.109 4.210 4.320 -0.001 0.000 0.269 13 K C -0.900 175.700 176.600 -0.000 0.000 1.098 13 K CA 0.238 56.525 56.287 -0.001 0.000 0.785 13 K CB -1.621 30.877 32.500 -0.004 0.000 1.242 13 K HN 0.009 nan 8.250 nan 0.000 0.491 14 S N 1.212 116.914 115.700 0.003 0.000 2.451 14 S HA 0.245 4.715 4.470 -0.001 0.000 0.301 14 S C -0.134 174.470 174.600 0.008 0.000 1.116 14 S CA -1.052 57.151 58.200 0.005 0.000 1.093 14 S CB 1.186 64.390 63.200 0.008 0.000 1.017 14 S HN 0.099 nan 8.310 nan 0.000 0.482 15 D N 2.183 122.588 120.400 0.008 0.000 2.372 15 D HA 0.253 4.892 4.640 -0.001 0.000 0.243 15 D C 0.443 176.754 176.300 0.020 0.000 1.121 15 D CA -0.081 53.926 54.000 0.011 0.000 0.898 15 D CB 0.615 41.420 40.800 0.009 0.000 1.202 15 D HN 0.315 nan 8.370 nan 0.000 0.428 16 L N 1.001 122.243 121.223 0.030 0.000 2.479 16 L HA 0.207 4.546 4.340 -0.001 0.000 0.249 16 L C 1.080 177.972 176.870 0.037 0.000 1.178 16 L CA -0.746 54.117 54.840 0.039 0.000 0.811 16 L CB 0.387 42.483 42.059 0.062 0.000 1.187 16 L HN 0.158 nan 8.230 nan 0.000 0.480 17 E N 0.219 120.439 120.200 0.033 0.000 2.283 17 E HA 0.232 4.581 4.350 -0.001 0.000 0.267 17 E C 1.138 177.760 176.600 0.037 0.000 1.045 17 E CA -0.447 55.971 56.400 0.030 0.000 0.884 17 E CB 1.671 31.384 29.700 0.021 0.000 1.106 17 E HN 0.442 nan 8.360 nan 0.000 0.408 18 I N 1.162 121.753 120.570 0.036 0.000 2.185 18 I HA -0.393 3.776 4.170 -0.001 0.000 0.246 18 I C 1.437 177.569 176.117 0.025 0.000 1.088 18 I CA 1.503 62.827 61.300 0.040 0.000 1.347 18 I CB -0.341 37.679 38.000 0.033 0.000 1.041 18 I HN 0.416 nan 8.210 nan 0.000 0.415 19 N N 0.545 119.252 118.700 0.013 0.000 2.188 19 N HA -0.154 4.586 4.740 -0.001 0.000 0.184 19 N C 1.702 177.207 175.510 -0.008 0.000 1.018 19 N CA 1.045 54.094 53.050 -0.002 0.000 0.858 19 N CB -0.099 38.386 38.487 -0.002 0.000 0.989 19 N HN 0.402 nan 8.380 nan 0.000 0.426 20 E N 0.539 120.741 120.200 0.004 0.000 2.051 20 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 20 E C 2.030 178.627 176.600 -0.006 0.000 0.991 20 E CA 1.146 57.548 56.400 0.003 0.000 0.799 20 E CB -0.192 29.519 29.700 0.019 0.000 0.748 20 E HN 0.405 nan 8.360 nan 0.000 0.449 21 A N 1.570 124.405 122.820 0.025 0.000 1.908 21 A HA -0.282 4.038 4.320 -0.001 0.000 0.218 21 A C 2.092 179.586 177.584 -0.150 0.000 1.181 21 A CA 1.852 53.916 52.037 0.045 0.000 0.627 21 A CB -0.522 18.589 19.000 0.184 0.000 0.818 21 A HN 0.302 nan 8.150 nan 0.000 0.445 22 E N -0.700 119.442 120.200 -0.097 0.000 2.106 22 E HA -0.192 4.158 4.350 -0.001 0.000 0.192 22 E C 1.810 178.316 176.600 -0.157 0.000 0.984 22 E CA 1.101 57.416 56.400 -0.141 0.000 0.806 22 E CB -0.042 29.622 29.700 -0.061 0.000 0.750 22 E HN 0.514 nan 8.360 nan 0.000 0.458 23 E N 0.645 120.781 120.200 -0.106 0.000 2.072 23 E HA -0.160 4.190 4.350 -0.001 0.000 0.190 23 E C 2.160 178.689 176.600 -0.119 0.000 0.982 23 E CA 0.500 56.848 56.400 -0.087 0.000 0.803 23 E CB -0.407 29.263 29.700 -0.051 0.000 0.755 23 E HN 0.268 nan 8.360 nan 0.000 0.453 24 L N 1.190 122.329 121.223 -0.139 0.000 1.989 24 L HA -0.158 4.181 4.340 -0.001 0.000 0.211 24 L C 2.198 178.909 176.870 -0.265 0.000 1.071 24 L CA 2.430 57.184 54.840 -0.144 0.000 0.749 24 L CB -0.989 41.016 42.059 -0.090 0.000 0.890 24 L HN 0.053 nan 8.230 nan 0.000 0.431 25 A N -0.567 121.901 122.820 -0.587 0.000 1.865 25 A HA -0.277 4.042 4.320 -0.001 0.000 0.217 25 A C 2.369 179.797 177.584 -0.259 0.000 1.191 25 A CA 2.215 53.810 52.037 -0.736 0.000 0.623 25 A CB -0.681 17.648 19.000 -1.118 0.000 0.826 25 A HN 0.542 nan 8.150 nan 0.000 0.444 26 K N -0.554 119.729 120.400 -0.195 0.000 2.113 26 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 26 K C 2.272 178.837 176.600 -0.060 0.000 1.047 26 K CA 1.245 57.476 56.287 -0.093 0.000 0.928 26 K CB -0.326 32.128 32.500 -0.075 0.000 0.716 26 K HN 0.493 nan 8.250 nan 0.000 0.446 27 A N 1.256 124.038 122.820 -0.063 0.000 1.873 27 A HA -0.121 4.198 4.320 -0.001 0.000 0.215 27 A C 2.086 179.663 177.584 -0.011 0.000 1.186 27 A CA 1.154 53.173 52.037 -0.031 0.000 0.616 27 A CB -0.479 18.506 19.000 -0.026 0.000 0.823 27 A HN 0.161 nan 8.150 nan 0.000 0.442 28 I N -0.124 120.446 120.570 0.001 0.000 2.142 28 I HA -0.266 3.904 4.170 -0.001 0.000 0.240 28 I C 2.153 178.292 176.117 0.036 0.000 1.078 28 I CA 1.545 62.876 61.300 0.053 0.000 1.343 28 I CB -0.393 37.695 38.000 0.147 0.000 1.046 28 I HN 0.272 nan 8.210 nan 0.000 0.405 29 I N 0.168 120.756 120.570 0.030 0.000 2.614 29 I HA -0.204 3.965 4.170 -0.001 0.000 0.258 29 I C 2.492 178.600 176.117 -0.016 0.000 1.189 29 I CA 1.018 62.316 61.300 -0.002 0.000 1.462 29 I CB -0.415 37.594 38.000 0.016 0.000 1.092 29 I HN 0.162 nan 8.210 nan 0.000 0.442 30 R N 0.686 121.179 120.500 -0.012 0.000 2.161 30 R HA 0.076 4.415 4.340 -0.001 0.000 0.213 30 R C 1.476 177.767 176.300 -0.015 0.000 1.055 30 R CA 0.845 56.936 56.100 -0.015 0.000 0.996 30 R CB 0.094 30.385 30.300 -0.016 0.000 0.901 30 R HN 0.482 nan 8.270 nan 0.000 0.456 31 G N 1.636 110.430 108.800 -0.010 0.000 2.144 31 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.218 31 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.218 31 G C 0.180 175.078 174.900 -0.004 0.000 0.988 31 G CA 0.239 45.333 45.100 -0.009 0.000 0.659 31 G HN 0.542 nan 8.290 nan 0.000 0.522 32 E N -0.339 119.860 120.200 -0.003 0.000 2.394 32 E HA 0.443 4.792 4.350 -0.001 0.000 0.191 32 E C 0.066 176.668 176.600 0.004 0.000 1.044 32 E CA -0.110 56.289 56.400 -0.002 0.000 0.939 32 E CB 1.008 30.704 29.700 -0.006 0.000 1.089 32 E HN 0.310 nan 8.360 nan 0.000 0.456 33 V N 2.059 121.979 119.914 0.011 0.000 2.569 33 V HA 0.261 4.380 4.120 -0.001 0.000 0.301 33 V C -2.396 173.710 176.094 0.021 0.000 1.044 33 V CA -2.260 60.051 62.300 0.018 0.000 0.874 33 V CB 1.772 33.612 31.823 0.029 0.000 1.002 33 V HN 0.074 nan 8.190 nan 0.000 0.424 34 P HA 0.082 nan 4.420 nan 0.000 0.264 34 P C 0.910 178.224 177.300 0.024 0.000 1.183 34 P CA 0.221 63.331 63.100 0.017 0.000 0.763 34 P CB 0.629 32.338 31.700 0.015 0.000 0.807 35 E N 1.917 122.130 120.200 0.021 0.000 2.114 35 E HA -0.227 4.122 4.350 -0.001 0.000 0.199 35 E C 1.679 178.297 176.600 0.030 0.000 1.008 35 E CA 1.218 57.634 56.400 0.026 0.000 0.810 35 E CB -0.392 29.319 29.700 0.018 0.000 0.739 35 E HN 0.498 nan 8.360 nan 0.000 0.456 36 I N 0.818 121.402 120.570 0.024 0.000 2.194 36 I HA -0.308 3.861 4.170 -0.001 0.000 0.246 36 I C 2.325 178.460 176.117 0.030 0.000 1.093 36 I CA 1.158 62.472 61.300 0.024 0.000 1.355 36 I CB -0.180 37.831 38.000 0.018 0.000 1.046 36 I HN 0.120 nan 8.210 nan 0.000 0.413 37 L N -0.601 120.641 121.223 0.032 0.000 2.179 37 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 37 L C 2.432 179.334 176.870 0.054 0.000 1.096 37 L CA 0.507 55.370 54.840 0.038 0.000 0.779 37 L CB -0.300 41.779 42.059 0.033 0.000 0.922 37 L HN 0.048 nan 8.230 nan 0.000 0.443 38 V N -1.198 118.753 119.914 0.062 0.000 2.358 38 V HA -0.271 3.849 4.120 -0.001 0.000 0.246 38 V C 2.652 178.801 176.094 0.091 0.000 1.047 38 V CA 1.932 64.288 62.300 0.093 0.000 1.035 38 V CB -0.263 31.620 31.823 0.099 0.000 0.658 38 V HN 0.464 nan 8.190 nan 0.000 0.452 39 S N 0.117 115.856 115.700 0.067 0.000 2.353 39 S HA -0.219 4.251 4.470 -0.001 0.000 0.222 39 S C 2.195 176.824 174.600 0.048 0.000 1.035 39 S CA 1.807 60.041 58.200 0.056 0.000 1.025 39 S CB -0.421 62.803 63.200 0.040 0.000 0.902 39 S HN 0.605 nan 8.310 nan 0.000 0.440 40 A N 1.502 124.347 122.820 0.041 0.000 1.892 40 A HA -0.081 4.239 4.320 -0.001 0.000 0.218 40 A C 2.202 179.808 177.584 0.036 0.000 1.188 40 A CA 1.820 53.877 52.037 0.033 0.000 0.631 40 A CB -0.953 18.065 19.000 0.030 0.000 0.822 40 A HN 0.643 nan 8.150 nan 0.000 0.447 41 I N -0.413 120.188 120.570 0.051 0.000 2.142 41 I HA -0.264 3.905 4.170 -0.001 0.000 0.240 41 I C 2.396 178.536 176.117 0.039 0.000 1.078 41 I CA 1.298 62.633 61.300 0.058 0.000 1.343 41 I CB -0.347 37.710 38.000 0.095 0.000 1.046 41 I HN 0.308 nan 8.210 nan 0.000 0.405 42 L N -0.154 121.100 121.223 0.052 0.000 2.131 42 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 42 L C 2.483 179.349 176.870 -0.007 0.000 1.092 42 L CA 0.926 55.774 54.840 0.013 0.000 0.759 42 L CB -0.577 41.525 42.059 0.072 0.000 0.903 42 L HN 0.124 nan 8.230 nan 0.000 0.435 43 V N -0.240 119.681 119.914 0.013 0.000 2.591 43 V HA -0.168 3.951 4.120 -0.001 0.000 0.249 43 V C 2.666 178.759 176.094 -0.003 0.000 1.053 43 V CA 1.511 63.815 62.300 0.006 0.000 1.068 43 V CB -0.468 31.363 31.823 0.014 0.000 0.689 43 V HN 0.438 nan 8.190 nan 0.000 0.462 44 A N -0.178 122.642 122.820 0.000 0.000 1.873 44 A HA -0.152 4.167 4.320 -0.001 0.000 0.215 44 A C 2.120 179.693 177.584 -0.018 0.000 1.186 44 A CA 1.614 53.649 52.037 -0.003 0.000 0.616 44 A CB -0.616 18.388 19.000 0.007 0.000 0.823 44 A HN 0.383 nan 8.150 nan 0.000 0.442 45 L N -0.069 121.132 121.223 -0.036 0.000 2.043 45 L HA -0.182 4.157 4.340 -0.001 0.000 0.212 45 L C 2.568 179.394 176.870 -0.073 0.000 1.075 45 L CA 2.392 57.187 54.840 -0.075 0.000 0.752 45 L CB -0.796 41.173 42.059 -0.150 0.000 0.891 45 L HN 0.551 nan 8.230 nan 0.000 0.432 46 R N -1.225 119.240 120.500 -0.058 0.000 2.066 46 R HA -0.128 4.212 4.340 -0.001 0.000 0.232 46 R C 2.212 178.501 176.300 -0.019 0.000 1.131 46 R CA 1.496 57.574 56.100 -0.036 0.000 0.955 46 R CB -0.194 30.094 30.300 -0.019 0.000 0.851 46 R HN 0.292 nan 8.270 nan 0.000 0.432 47 M N 0.275 119.866 119.600 -0.015 0.000 2.394 47 M HA -0.094 4.385 4.480 -0.001 0.000 0.264 47 M C 2.191 178.483 176.300 -0.013 0.000 1.073 47 M CA 1.240 56.534 55.300 -0.010 0.000 1.111 47 M CB 0.007 32.603 32.600 -0.006 0.000 1.401 47 M HN 0.141 nan 8.290 nan 0.000 0.448 48 K N 0.568 120.957 120.400 -0.018 0.000 2.137 48 K HA 0.066 4.386 4.320 -0.001 0.000 0.202 48 K C 0.308 176.895 176.600 -0.021 0.000 1.052 48 K CA 1.026 57.303 56.287 -0.018 0.000 0.961 48 K CB 0.324 32.813 32.500 -0.018 0.000 0.741 48 K HN 0.343 nan 8.250 nan 0.000 0.452 49 G N 3.238 112.023 108.800 -0.026 0.000 3.439 49 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.686 49 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.686 49 G C -1.008 173.871 174.900 -0.035 0.000 1.075 49 G CA -0.340 44.746 45.100 -0.022 0.000 0.926 49 G HN 0.325 nan 8.290 nan 0.000 0.485 50 E N 1.448 121.615 120.200 -0.055 0.000 2.413 50 E HA 0.419 4.768 4.350 -0.001 0.000 0.263 50 E C 0.876 177.442 176.600 -0.057 0.000 1.015 50 E CA 0.308 56.654 56.400 -0.090 0.000 0.916 50 E CB 1.069 30.669 29.700 -0.168 0.000 0.947 50 E HN 1.133 nan 8.360 nan 0.000 0.440 51 S N 1.296 116.967 115.700 -0.048 0.000 2.747 51 S HA 0.233 4.703 4.470 -0.001 0.000 0.300 51 S C 0.964 175.556 174.600 -0.013 0.000 1.121 51 S CA -0.839 57.348 58.200 -0.021 0.000 0.995 51 S CB 2.293 65.489 63.200 -0.007 0.000 1.113 51 S HN 0.629 nan 8.310 nan 0.000 0.547 52 K N 1.007 121.412 120.400 0.007 0.000 2.001 52 K HA -0.228 4.091 4.320 -0.001 0.000 0.214 52 K C 1.476 178.099 176.600 0.039 0.000 1.050 52 K CA 2.033 58.336 56.287 0.026 0.000 0.934 52 K CB -0.711 31.814 32.500 0.042 0.000 0.718 52 K HN 0.633 nan 8.250 nan 0.000 0.443 53 N N 1.185 119.911 118.700 0.042 0.000 2.094 53 N HA -0.201 4.539 4.740 -0.001 0.000 0.191 53 N C 1.754 177.310 175.510 0.076 0.000 1.023 53 N CA 1.730 54.813 53.050 0.055 0.000 0.857 53 N CB -0.352 38.164 38.487 0.048 0.000 1.013 53 N HN 0.400 nan 8.380 nan 0.000 0.426 54 E N 0.431 120.669 120.200 0.063 0.000 2.058 54 E HA -0.109 4.241 4.350 -0.001 0.000 0.194 54 E C 2.044 178.707 176.600 0.106 0.000 0.997 54 E CA 0.731 57.188 56.400 0.095 0.000 0.801 54 E CB 0.005 29.693 29.700 -0.020 0.000 0.746 54 E HN 0.229 nan 8.360 nan 0.000 0.450 55 I N 0.583 121.157 120.570 0.006 0.000 2.099 55 I HA -0.242 3.927 4.170 -0.001 0.000 0.239 55 I C 2.415 178.594 176.117 0.102 0.000 1.066 55 I CA 1.083 62.385 61.300 0.002 0.000 1.324 55 I CB -1.256 36.734 38.000 -0.017 0.000 1.037 55 I HN 0.046 nan 8.210 nan 0.000 0.401 56 V N 1.541 121.510 119.914 0.092 0.000 2.278 56 V HA -0.275 3.844 4.120 -0.001 0.000 0.251 56 V C 2.722 178.881 176.094 0.108 0.000 1.062 56 V CA 2.236 64.593 62.300 0.094 0.000 1.038 56 V CB -1.702 30.166 31.823 0.074 0.000 0.646 56 V HN 0.565 nan 8.190 nan 0.000 0.447 57 G N -0.796 108.084 108.800 0.134 0.000 2.459 57 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 57 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 57 G C 1.440 176.404 174.900 0.108 0.000 1.183 57 G CA 1.078 46.246 45.100 0.114 0.000 0.776 57 G HN 0.433 nan 8.290 nan 0.000 0.552 58 F N 1.862 121.805 119.950 -0.012 0.000 2.134 58 F HA 0.054 4.580 4.527 -0.001 0.000 0.299 58 F C 3.073 178.895 175.800 0.038 0.000 1.097 58 F CA 0.811 58.810 58.000 -0.002 0.000 1.264 58 F CB -0.683 38.267 39.000 -0.083 0.000 1.001 58 F HN 0.252 nan 8.300 nan 0.000 0.479 59 A N 0.261 123.212 122.820 0.218 0.000 1.865 59 A HA -0.237 4.082 4.320 -0.001 0.000 0.217 59 A C 2.345 179.991 177.584 0.104 0.000 1.191 59 A CA 1.948 54.076 52.037 0.152 0.000 0.623 59 A CB -0.806 18.273 19.000 0.132 0.000 0.826 59 A HN 0.317 nan 8.150 nan 0.000 0.444 60 R N -0.664 119.878 120.500 0.070 0.000 2.105 60 R HA -0.124 4.215 4.340 -0.001 0.000 0.239 60 R C 2.477 178.791 176.300 0.024 0.000 1.135 60 R CA 1.223 57.341 56.100 0.031 0.000 0.967 60 R CB -0.491 29.816 30.300 0.011 0.000 0.861 60 R HN 0.554 nan 8.270 nan 0.000 0.442 61 A N 1.030 123.857 122.820 0.012 0.000 1.858 61 A HA -0.184 4.136 4.320 -0.001 0.000 0.216 61 A C 2.192 179.801 177.584 0.042 0.000 1.190 61 A CA 1.411 53.441 52.037 -0.011 0.000 0.617 61 A CB -0.455 18.488 19.000 -0.095 0.000 0.827 61 A HN 0.185 nan 8.150 nan 0.000 0.443 62 M N -1.121 118.536 119.600 0.094 0.000 2.108 62 M HA -0.198 4.281 4.480 -0.001 0.000 0.261 62 M C 2.425 178.828 176.300 0.171 0.000 1.066 62 M CA 1.674 57.058 55.300 0.140 0.000 1.107 62 M CB -0.372 32.314 32.600 0.143 0.000 1.356 62 M HN 0.383 nan 8.290 nan 0.000 0.406 63 R N 0.018 120.597 120.500 0.132 0.000 2.080 63 R HA -0.156 4.184 4.340 -0.001 0.000 0.236 63 R C 2.094 178.434 176.300 0.066 0.000 1.137 63 R CA 1.578 57.743 56.100 0.109 0.000 0.943 63 R CB -0.484 29.845 30.300 0.048 0.000 0.846 63 R HN 0.471 nan 8.270 nan 0.000 0.431 64 E N 0.662 120.886 120.200 0.040 0.000 2.065 64 E HA -0.219 4.130 4.350 -0.001 0.000 0.201 64 E C 1.905 178.518 176.600 0.022 0.000 1.016 64 E CA 1.354 57.764 56.400 0.017 0.000 0.818 64 E CB -0.117 29.586 29.700 0.004 0.000 0.749 64 E HN 0.323 nan 8.360 nan 0.000 0.453 65 L N 0.278 121.526 121.223 0.042 0.000 2.552 65 L HA 0.081 4.420 4.340 -0.001 0.000 0.227 65 L C 1.039 177.936 176.870 0.045 0.000 1.146 65 L CA -0.399 54.464 54.840 0.037 0.000 0.858 65 L CB -0.135 41.949 42.059 0.041 0.000 0.969 65 L HN -0.018 nan 8.230 nan 0.000 0.451 66 A N 0.543 123.405 122.820 0.069 0.000 2.322 66 A HA 0.450 4.769 4.320 -0.001 0.000 0.269 66 A C 0.094 177.638 177.584 -0.066 0.000 1.094 66 A CA -0.496 51.538 52.037 -0.006 0.000 0.807 66 A CB 0.243 19.217 19.000 -0.043 0.000 1.047 66 A HN 0.094 nan 8.150 nan 0.000 0.487 67 I N 1.675 122.176 120.570 -0.114 0.000 2.533 67 I HA 0.092 4.261 4.170 -0.001 0.000 0.284 67 I C 0.473 176.595 176.117 0.008 0.000 1.109 67 I CA 0.590 61.842 61.300 -0.079 0.000 1.412 67 I CB 0.477 38.362 38.000 -0.193 0.000 1.396 67 I HN 0.661 nan 8.210 nan 0.000 0.543 68 K N 7.019 127.425 120.400 0.010 0.000 2.313 68 K HA 0.814 5.134 4.320 -0.001 0.000 0.235 68 K C -0.778 175.843 176.600 0.035 0.000 1.035 68 K CA -0.738 55.559 56.287 0.017 0.000 0.868 68 K CB 2.578 35.067 32.500 -0.017 0.000 1.232 68 K HN 0.537 nan 8.250 nan 0.000 0.459 69 I N -3.014 117.561 120.570 0.008 0.000 3.093 69 I HA 0.411 4.581 4.170 -0.001 0.000 0.308 69 I C -1.576 174.530 176.117 -0.018 0.000 1.303 69 I CA -0.819 60.484 61.300 0.006 0.000 0.975 69 I CB 2.415 40.425 38.000 0.016 0.000 1.286 69 I HN 0.432 nan 8.210 nan 0.000 0.459 70 D N 3.650 124.042 120.400 -0.013 0.000 2.460 70 D HA 0.482 5.121 4.640 -0.001 0.000 0.232 70 D C -1.058 175.236 176.300 -0.010 0.000 1.079 70 D CA -0.209 53.781 54.000 -0.017 0.000 0.864 70 D CB 1.940 42.733 40.800 -0.013 0.000 1.048 70 D HN 0.485 nan 8.370 nan 0.000 0.523 71 V N 6.718 126.625 119.914 -0.013 0.000 2.786 71 V HA 0.145 4.264 4.120 -0.001 0.000 0.326 71 V C -1.489 174.615 176.094 0.016 0.000 1.185 71 V CA -0.860 61.443 62.300 0.004 0.000 1.355 71 V CB 1.178 33.000 31.823 -0.001 0.000 1.275 71 V HN 0.441 nan 8.190 nan 0.000 0.611 72 P HA -0.187 nan 4.420 nan 0.000 0.217 72 P C 1.163 178.509 177.300 0.077 0.000 1.148 72 P CA 1.628 64.732 63.100 0.007 0.000 0.828 72 P CB 0.124 31.813 31.700 -0.018 0.000 0.783 73 N N 0.317 119.086 118.700 0.114 0.000 2.573 73 N HA -0.026 4.713 4.740 -0.001 0.000 0.187 73 N C 0.885 176.533 175.510 0.229 0.000 1.107 73 N CA 0.362 53.535 53.050 0.205 0.000 0.918 73 N CB -0.792 37.768 38.487 0.123 0.000 0.966 73 N HN 0.096 nan 8.380 nan 0.000 0.448 74 A N 1.014 123.932 122.820 0.163 0.000 2.296 74 A HA 0.550 4.869 4.320 -0.001 0.000 0.264 74 A C 0.060 177.773 177.584 0.215 0.000 1.097 74 A CA -0.561 51.561 52.037 0.142 0.000 0.811 74 A CB 0.375 19.417 19.000 0.071 0.000 1.072 74 A HN 0.362 nan 8.150 nan 0.000 0.495 75 I N -0.456 120.214 120.570 0.167 0.000 2.689 75 I HA 0.545 4.715 4.170 -0.001 0.000 0.299 75 I C -1.554 174.648 176.117 0.142 0.000 1.059 75 I CA -0.603 60.814 61.300 0.195 0.000 1.055 75 I CB 2.095 40.199 38.000 0.173 0.000 1.243 75 I HN 0.762 nan 8.210 nan 0.000 0.425 76 D N 2.647 123.138 120.400 0.152 0.000 2.527 76 D HA 0.465 5.104 4.640 -0.001 0.000 0.233 76 D C -0.289 176.089 176.300 0.130 0.000 1.063 76 D CA -0.214 53.865 54.000 0.131 0.000 0.880 76 D CB 2.190 43.076 40.800 0.144 0.000 1.457 76 D HN 0.543 nan 8.370 nan 0.000 0.475 77 T N -0.366 114.261 114.554 0.122 0.000 3.339 77 T HA 0.609 4.959 4.350 -0.001 0.000 0.292 77 T C 0.366 175.123 174.700 0.096 0.000 1.012 77 T CA -0.392 61.770 62.100 0.103 0.000 0.937 77 T CB 0.039 68.962 68.868 0.091 0.000 1.164 77 T HN 0.434 nan 8.240 nan 0.000 0.509 78 A N 0.574 123.460 122.820 0.110 0.000 2.425 78 A HA 0.747 5.066 4.320 -0.001 0.000 0.249 78 A C 0.796 178.432 177.584 0.086 0.000 1.084 78 A CA -0.098 51.998 52.037 0.098 0.000 0.781 78 A CB 0.043 19.103 19.000 0.101 0.000 1.019 78 A HN 0.704 nan 8.150 nan 0.000 0.490 79 G N -0.454 108.395 108.800 0.082 0.000 2.568 79 G HA2 0.456 4.415 3.960 -0.001 0.000 0.313 79 G HA3 0.456 4.415 3.960 -0.001 0.000 0.313 79 G C 0.905 175.862 174.900 0.095 0.000 1.227 79 G CA 0.357 45.515 45.100 0.097 0.000 0.979 79 G HN 1.081 nan 8.290 nan 0.000 0.486 80 T N -2.112 112.516 114.554 0.123 0.000 2.867 80 T HA 0.323 4.672 4.350 -0.001 0.000 0.268 80 T C 1.596 176.361 174.700 0.108 0.000 1.057 80 T CA 1.382 63.556 62.100 0.123 0.000 1.136 80 T CB -0.675 68.305 68.868 0.187 0.000 0.874 80 T HN 2.387 nan 8.240 nan 0.000 0.466 81 G N 0.202 109.079 108.800 0.129 0.000 2.681 81 G HA2 0.306 4.266 3.960 -0.001 0.000 0.220 81 G HA3 0.306 4.266 3.960 -0.001 0.000 0.220 81 G C 0.748 175.666 174.900 0.030 0.000 1.353 81 G CA 0.234 45.383 45.100 0.082 0.000 0.872 81 G HN 1.705 nan 8.290 nan 0.000 0.557 82 G N -1.426 107.338 108.800 -0.060 0.000 2.195 82 G HA2 -0.096 3.864 3.960 -0.001 0.000 0.246 82 G HA3 -0.096 3.864 3.960 -0.001 0.000 0.246 82 G C 0.986 175.778 174.900 -0.180 0.000 0.984 82 G CA 1.402 46.360 45.100 -0.237 0.000 0.633 82 G HN 2.345 nan 8.290 nan 0.000 0.525 83 D N 0.278 120.684 120.400 0.010 0.000 2.269 83 D HA 0.306 4.945 4.640 -0.001 0.000 0.208 83 D C 2.072 178.395 176.300 0.039 0.000 0.963 83 D CA 1.316 55.368 54.000 0.085 0.000 0.864 83 D CB -0.921 39.979 40.800 0.166 0.000 0.936 83 D HN 1.610 nan 8.370 nan 0.000 0.505 84 G N 0.373 109.181 108.800 0.014 0.000 2.269 84 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.277 84 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.277 84 G C 0.784 175.694 174.900 0.017 0.000 1.008 84 G CA 0.766 45.871 45.100 0.008 0.000 0.774 84 G HN 0.470 nan 8.290 nan 0.000 0.511 85 L N -0.183 121.057 121.223 0.028 0.000 2.591 85 L HA 0.308 4.648 4.340 -0.001 0.000 0.228 85 L C 2.123 179.002 176.870 0.015 0.000 1.133 85 L CA 0.420 55.272 54.840 0.019 0.000 0.880 85 L CB -0.384 41.686 42.059 0.018 0.000 1.033 85 L HN 0.742 nan 8.230 nan 0.000 0.450 86 G N 1.658 110.472 108.800 0.022 0.000 2.283 86 G HA2 -0.328 3.631 3.960 -0.001 0.000 0.280 86 G HA3 -0.328 3.631 3.960 -0.001 0.000 0.280 86 G C 0.549 175.466 174.900 0.029 0.000 1.029 86 G CA 0.642 45.755 45.100 0.021 0.000 0.840 86 G HN 0.482 nan 8.290 nan 0.000 0.505 87 T N -3.127 111.457 114.554 0.050 0.000 2.802 87 T HA 0.484 4.834 4.350 -0.001 0.000 0.305 87 T C 1.121 175.880 174.700 0.099 0.000 1.053 87 T CA 0.002 62.149 62.100 0.078 0.000 1.058 87 T CB 1.894 70.849 68.868 0.144 0.000 0.988 87 T HN 1.414 nan 8.240 nan 0.000 0.539 88 V N 1.793 121.787 119.914 0.133 0.000 2.999 88 V HA 0.095 4.215 4.120 -0.001 0.000 0.307 88 V C 0.758 176.898 176.094 0.076 0.000 1.084 88 V CA -0.242 62.114 62.300 0.094 0.000 1.155 88 V CB -0.176 31.714 31.823 0.111 0.000 0.975 88 V HN 1.009 nan 8.190 nan 0.000 0.490 89 N N 4.143 122.845 118.700 0.003 0.000 3.059 89 N HA 0.069 4.808 4.740 -0.001 0.000 0.321 89 N C 1.074 176.540 175.510 -0.072 0.000 1.224 89 N CA 0.151 53.184 53.050 -0.028 0.000 1.197 89 N CB 0.196 38.649 38.487 -0.055 0.000 1.453 89 N HN 0.628 nan 8.380 nan 0.000 0.544 90 V N -0.253 119.591 119.914 -0.117 0.000 2.217 90 V HA -0.375 3.745 4.120 -0.001 0.000 0.248 90 V C 2.437 178.420 176.094 -0.185 0.000 1.050 90 V CA 2.247 64.375 62.300 -0.286 0.000 1.007 90 V CB -1.315 30.107 31.823 -0.668 0.000 0.639 90 V HN 0.678 nan 8.190 nan 0.000 0.452 91 S N -0.184 115.440 115.700 -0.128 0.000 2.402 91 S HA -0.279 4.190 4.470 -0.001 0.000 0.233 91 S C 1.842 176.449 174.600 0.012 0.000 1.030 91 S CA 2.236 60.410 58.200 -0.043 0.000 1.003 91 S CB -1.201 62.002 63.200 0.005 0.000 0.813 91 S HN 0.680 nan 8.310 nan 0.000 0.477 92 T N 2.460 117.015 114.554 0.001 0.000 2.701 92 T HA 0.097 4.447 4.350 -0.001 0.000 0.263 92 T C 2.269 176.983 174.700 0.023 0.000 1.040 92 T CA 1.470 63.585 62.100 0.025 0.000 1.147 92 T CB -0.934 67.907 68.868 -0.046 0.000 0.865 92 T HN 0.666 nan 8.240 nan 0.000 0.426 93 A N 0.923 123.730 122.820 -0.022 0.000 1.883 93 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 93 A C 2.555 180.201 177.584 0.103 0.000 1.186 93 A CA 2.222 54.277 52.037 0.030 0.000 0.624 93 A CB -1.178 17.789 19.000 -0.054 0.000 0.822 93 A HN 0.452 nan 8.150 nan 0.000 0.444 94 S N -0.587 115.132 115.700 0.031 0.000 2.419 94 S HA -0.040 4.430 4.470 -0.001 0.000 0.235 94 S C 2.021 176.666 174.600 0.076 0.000 1.019 94 S CA 1.436 59.656 58.200 0.032 0.000 0.982 94 S CB -0.427 62.760 63.200 -0.022 0.000 0.789 94 S HN 0.810 nan 8.310 nan 0.000 0.490 95 A N 1.295 124.182 122.820 0.112 0.000 2.014 95 A HA 0.089 4.408 4.320 -0.001 0.000 0.218 95 A C 1.960 179.655 177.584 0.185 0.000 1.163 95 A CA 0.922 53.078 52.037 0.199 0.000 0.652 95 A CB -0.427 18.762 19.000 0.316 0.000 0.808 95 A HN 0.585 nan 8.150 nan 0.000 0.449 96 I N 0.027 120.634 120.570 0.060 0.000 2.353 96 I HA -0.178 3.992 4.170 -0.001 0.000 0.248 96 I C 2.315 178.394 176.117 -0.062 0.000 1.119 96 I CA 1.021 62.271 61.300 -0.082 0.000 1.417 96 I CB -1.114 36.872 38.000 -0.024 0.000 1.078 96 I HN 0.310 nan 8.210 nan 0.000 0.421 97 L N 0.210 121.416 121.223 -0.028 0.000 2.056 97 L HA -0.170 4.170 4.340 -0.001 0.000 0.207 97 L C 2.660 179.541 176.870 0.018 0.000 1.078 97 L CA 1.200 56.008 54.840 -0.054 0.000 0.749 97 L CB -0.703 41.335 42.059 -0.035 0.000 0.901 97 L HN 0.216 nan 8.230 nan 0.000 0.433 98 L N 0.243 121.505 121.223 0.066 0.000 2.083 98 L HA -0.191 4.148 4.340 -0.001 0.000 0.209 98 L C 2.868 179.797 176.870 0.097 0.000 1.083 98 L CA 1.552 56.447 54.840 0.093 0.000 0.752 98 L CB -0.556 41.569 42.059 0.110 0.000 0.899 98 L HN 0.406 nan 8.230 nan 0.000 0.433 99 S N -0.461 115.311 115.700 0.120 0.000 2.469 99 S HA -0.152 4.317 4.470 -0.001 0.000 0.238 99 S C 1.849 176.495 174.600 0.077 0.000 0.998 99 S CA 0.589 58.872 58.200 0.139 0.000 0.957 99 S CB -0.362 62.969 63.200 0.218 0.000 0.764 99 S HN 0.226 nan 8.310 nan 0.000 0.514 100 L N 1.734 122.981 121.223 0.041 0.000 2.217 100 L HA 0.182 4.521 4.340 -0.001 0.000 0.211 100 L C 1.839 178.735 176.870 0.043 0.000 1.107 100 L CA 1.187 56.038 54.840 0.019 0.000 0.783 100 L CB -0.225 41.825 42.059 -0.015 0.000 0.919 100 L HN 0.595 nan 8.230 nan 0.000 0.442 101 V N -4.324 115.629 119.914 0.066 0.000 3.199 101 V HA 0.474 4.593 4.120 -0.001 0.000 0.331 101 V C -0.005 176.114 176.094 0.042 0.000 1.446 101 V CA -0.491 61.850 62.300 0.068 0.000 1.120 101 V CB -0.065 31.833 31.823 0.125 0.000 1.051 101 V HN 0.425 nan 8.190 nan 0.000 0.495 102 N N 1.238 119.966 118.700 0.047 0.000 3.993 102 N HA 0.206 4.945 4.740 -0.001 0.000 0.204 102 N C -3.498 172.051 175.510 0.064 0.000 1.071 102 N CA -0.416 52.653 53.050 0.033 0.000 1.076 102 N CB 2.965 41.452 38.487 0.000 0.000 1.644 102 N HN 0.027 nan 8.380 nan 0.000 0.650 103 P HA 0.055 nan 4.420 nan 0.000 0.264 103 P C -0.616 176.734 177.300 0.083 0.000 1.193 103 P CA -0.046 63.100 63.100 0.076 0.000 0.763 103 P CB 0.718 32.454 31.700 0.060 0.000 0.810 104 V N 3.321 123.290 119.914 0.091 0.000 2.444 104 V HA 0.514 4.633 4.120 -0.001 0.000 0.294 104 V C 0.453 176.487 176.094 -0.101 0.000 1.022 104 V CA -0.704 61.635 62.300 0.065 0.000 0.850 104 V CB 1.638 33.584 31.823 0.206 0.000 0.992 104 V HN 0.657 nan 8.190 nan 0.000 0.426 105 A N 4.170 126.940 122.820 -0.083 0.000 2.654 105 A HA 0.597 4.916 4.320 -0.001 0.000 0.345 105 A C -0.058 177.451 177.584 -0.125 0.000 1.368 105 A CA -0.629 51.310 52.037 -0.162 0.000 0.895 105 A CB 0.142 19.079 19.000 -0.105 0.000 1.143 105 A HN 0.696 nan 8.150 nan 0.000 0.490 106 K N 2.033 122.313 120.400 -0.199 0.000 2.338 106 K HA 0.111 4.430 4.320 -0.001 0.000 0.290 106 K C -0.285 176.337 176.600 0.037 0.000 1.069 106 K CA 0.323 56.616 56.287 0.009 0.000 0.941 106 K CB -0.446 32.129 32.500 0.125 0.000 1.023 106 K HN 0.735 nan 8.250 nan 0.000 0.477 107 H N 2.486 121.526 119.070 -0.050 0.000 2.473 107 H HA 0.598 5.153 4.556 -0.001 0.000 0.327 107 H C -0.223 175.118 175.328 0.022 0.000 1.105 107 H CA -0.402 55.576 56.048 -0.115 0.000 1.280 107 H CB 1.013 30.761 29.762 -0.024 0.000 1.450 107 H HN 0.852 nan 8.280 nan 0.000 0.492 108 G N 3.673 112.413 108.800 -0.100 0.000 2.451 108 G HA2 0.079 4.038 3.960 -0.001 0.000 0.292 108 G HA3 0.079 4.038 3.960 -0.001 0.000 0.292 108 G C -1.725 173.296 174.900 0.201 0.000 1.427 108 G CA -0.760 44.381 45.100 0.069 0.000 0.792 108 G HN 0.594 nan 8.290 nan 0.000 0.498 109 N N -0.909 117.932 118.700 0.236 0.000 2.701 109 N HA 0.553 5.292 4.740 -0.001 0.000 0.290 109 N C -0.107 175.532 175.510 0.215 0.000 1.338 109 N CA -0.700 52.556 53.050 0.344 0.000 0.799 109 N CB 1.971 40.614 38.487 0.260 0.000 1.491 109 N HN 0.507 nan 8.380 nan 0.000 0.540 110 R N 0.056 120.706 120.500 0.250 0.000 2.580 110 R HA 0.549 4.888 4.340 -0.001 0.000 0.267 110 R C 0.021 176.384 176.300 0.106 0.000 1.125 110 R CA -0.585 55.596 56.100 0.135 0.000 1.188 110 R CB 0.259 30.674 30.300 0.192 0.000 1.155 110 R HN 0.606 nan 8.270 nan 0.000 0.586 111 A N 0.625 123.485 122.820 0.067 0.000 2.511 111 A HA 0.140 4.460 4.320 -0.001 0.000 0.242 111 A C 0.874 178.488 177.584 0.050 0.000 1.069 111 A CA -0.305 51.761 52.037 0.049 0.000 0.763 111 A CB 0.357 19.377 19.000 0.032 0.000 1.001 111 A HN 0.527 nan 8.150 nan 0.000 0.498 112 V N 1.694 121.630 119.914 0.036 0.000 3.048 112 V HA 0.076 4.195 4.120 -0.001 0.000 0.241 112 V C 0.853 176.955 176.094 0.013 0.000 1.129 112 V CA 1.246 63.562 62.300 0.025 0.000 1.128 112 V CB 0.161 31.994 31.823 0.016 0.000 0.849 112 V HN 0.704 nan 8.190 nan 0.000 0.475 113 S N 0.341 116.047 115.700 0.010 0.000 2.594 113 S HA 0.663 5.132 4.470 -0.001 0.000 0.322 113 S C 0.560 175.166 174.600 0.010 0.000 1.085 113 S CA 0.197 58.399 58.200 0.004 0.000 1.116 113 S CB 1.069 64.266 63.200 -0.005 0.000 0.979 113 S HN 0.852 nan 8.310 nan 0.000 0.465 114 G N 3.076 111.882 108.800 0.010 0.000 2.833 114 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.260 114 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.260 114 G C 0.008 174.916 174.900 0.013 0.000 1.412 114 G CA 0.352 45.458 45.100 0.010 0.000 0.986 114 G HN 0.660 nan 8.290 nan 0.000 0.556 115 K N -0.338 120.069 120.400 0.012 0.000 3.020 115 K HA 0.263 4.582 4.320 -0.001 0.000 0.133 115 K C 0.405 177.007 176.600 0.004 0.000 1.033 115 K CA 0.910 57.204 56.287 0.012 0.000 1.091 115 K CB -0.288 32.219 32.500 0.012 0.000 0.737 115 K HN 0.986 nan 8.250 nan 0.000 0.374 116 S N -0.622 115.082 115.700 0.006 0.000 2.738 116 S HA 0.366 4.835 4.470 -0.001 0.000 0.227 116 S C 0.459 175.058 174.600 -0.001 0.000 1.311 116 S CA -0.417 57.782 58.200 -0.002 0.000 1.249 116 S CB 0.783 63.988 63.200 0.008 0.000 1.030 116 S HN 0.299 nan 8.310 nan 0.000 0.512 117 G N 0.658 109.456 108.800 -0.004 0.000 2.395 117 G HA2 0.385 4.344 3.960 -0.001 0.000 0.283 117 G HA3 0.385 4.344 3.960 -0.001 0.000 0.283 117 G C 0.737 175.613 174.900 -0.040 0.000 1.178 117 G CA -0.342 44.758 45.100 0.001 0.000 0.837 117 G HN 0.392 nan 8.290 nan 0.000 0.518 118 S N 1.684 117.371 115.700 -0.021 0.000 2.380 118 S HA -0.221 4.248 4.470 -0.001 0.000 0.229 118 S C 2.612 177.040 174.600 -0.286 0.000 1.043 118 S CA 2.254 60.406 58.200 -0.080 0.000 1.038 118 S CB -0.335 62.903 63.200 0.063 0.000 0.872 118 S HN 0.946 nan 8.310 nan 0.000 0.456 119 A N 0.783 123.469 122.820 -0.224 0.000 2.066 119 A HA -0.015 4.305 4.320 -0.001 0.000 0.218 119 A C 1.844 179.243 177.584 -0.308 0.000 1.157 119 A CA 1.399 53.162 52.037 -0.457 0.000 0.670 119 A CB -0.445 18.308 19.000 -0.412 0.000 0.804 119 A HN 0.633 nan 8.150 nan 0.000 0.453 120 D N 0.174 120.475 120.400 -0.166 0.000 2.137 120 D HA -0.087 4.552 4.640 -0.001 0.000 0.202 120 D C 2.224 178.459 176.300 -0.109 0.000 0.970 120 D CA 1.752 55.695 54.000 -0.095 0.000 0.837 120 D CB -0.340 40.436 40.800 -0.040 0.000 0.981 120 D HN 0.382 nan 8.370 nan 0.000 0.475 121 V N 0.685 120.517 119.914 -0.138 0.000 2.307 121 V HA -0.200 3.919 4.120 -0.001 0.000 0.245 121 V C 2.765 178.767 176.094 -0.153 0.000 1.045 121 V CA 1.037 63.258 62.300 -0.132 0.000 1.024 121 V CB -1.170 30.569 31.823 -0.141 0.000 0.651 121 V HN 0.076 nan 8.190 nan 0.000 0.449 122 L N 0.276 121.351 121.223 -0.246 0.000 2.081 122 L HA -0.249 4.090 4.340 -0.001 0.000 0.212 122 L C 2.836 179.668 176.870 -0.063 0.000 1.080 122 L CA 2.449 57.141 54.840 -0.247 0.000 0.754 122 L CB -0.588 41.143 42.059 -0.547 0.000 0.893 122 L HN 0.531 nan 8.230 nan 0.000 0.433 123 E N 0.232 120.389 120.200 -0.072 0.000 2.028 123 E HA -0.218 4.131 4.350 -0.001 0.000 0.190 123 E C 2.254 178.855 176.600 0.002 0.000 0.984 123 E CA 1.048 57.451 56.400 0.004 0.000 0.800 123 E CB -0.061 29.639 29.700 -0.000 0.000 0.758 123 E HN 0.414 nan 8.360 nan 0.000 0.448 124 A N 0.938 123.742 122.820 -0.025 0.000 1.986 124 A HA -0.172 4.147 4.320 -0.001 0.000 0.220 124 A C 2.025 179.597 177.584 -0.019 0.000 1.171 124 A CA 1.079 53.103 52.037 -0.022 0.000 0.640 124 A CB -0.443 18.535 19.000 -0.037 0.000 0.811 124 A HN 0.329 nan 8.150 nan 0.000 0.451 125 L N -1.934 119.274 121.223 -0.025 0.000 2.395 125 L HA 0.164 4.503 4.340 -0.001 0.000 0.218 125 L C 1.923 178.807 176.870 0.023 0.000 1.130 125 L CA 1.555 56.386 54.840 -0.016 0.000 0.826 125 L CB -0.702 41.333 42.059 -0.041 0.000 0.941 125 L HN 0.693 nan 8.230 nan 0.000 0.451 126 G N -2.652 106.175 108.800 0.046 0.000 2.229 126 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.189 126 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.189 126 G C 0.256 175.210 174.900 0.089 0.000 1.000 126 G CA -0.067 45.065 45.100 0.054 0.000 0.663 126 G HN 0.226 nan 8.290 nan 0.000 0.493 127 Y N 1.872 122.165 120.300 -0.013 0.000 2.346 127 Y HA 0.558 5.107 4.550 -0.002 0.000 0.330 127 Y C 0.486 176.404 175.900 0.029 0.000 1.178 127 Y CA -0.197 57.912 58.100 0.014 0.000 1.331 127 Y CB 0.852 39.314 38.460 0.004 0.000 1.253 127 Y HN 0.125 nan 8.280 nan 0.000 0.529 128 N N 6.616 125.102 118.700 -0.357 0.000 2.602 128 N HA 0.055 4.794 4.740 -0.001 0.000 0.238 128 N C 0.784 176.286 175.510 -0.013 0.000 1.084 128 N CA -0.178 52.783 53.050 -0.148 0.000 0.952 128 N CB -0.276 38.110 38.487 -0.169 0.000 1.244 128 N HN 0.777 nan 8.380 nan 0.000 0.512 129 I N 0.022 120.775 120.570 0.305 0.000 2.657 129 I HA -0.004 4.165 4.170 -0.001 0.000 0.261 129 I C 0.070 176.525 176.117 0.564 0.000 1.212 129 I CA 0.921 62.548 61.300 0.545 0.000 1.453 129 I CB -0.122 38.035 38.000 0.261 0.000 1.092 129 I HN 0.318 nan 8.210 nan 0.000 0.452 130 I N 3.098 123.871 120.570 0.339 0.000 2.282 130 I HA 0.227 4.396 4.170 -0.001 0.000 0.290 130 I C -0.720 175.469 176.117 0.121 0.000 1.090 130 I CA -0.433 60.994 61.300 0.211 0.000 1.231 130 I CB 1.006 38.967 38.000 -0.066 0.000 1.434 130 I HN -0.086 nan 8.210 nan 0.000 0.487 131 V N 8.164 128.214 119.914 0.227 0.000 2.384 131 V HA 0.360 4.479 4.120 -0.001 0.000 0.287 131 V C -2.178 174.028 176.094 0.187 0.000 1.020 131 V CA -1.900 60.511 62.300 0.185 0.000 0.850 131 V CB 1.337 33.305 31.823 0.242 0.000 0.987 131 V HN 0.496 nan 8.190 nan 0.000 0.436 132 P HA 0.190 nan 4.420 nan 0.000 0.271 132 P C -1.783 175.576 177.300 0.099 0.000 1.218 132 P CA -1.320 61.785 63.100 0.009 0.000 0.780 132 P CB 0.378 32.067 31.700 -0.019 0.000 0.901 133 P HA -0.235 nan 4.420 nan 0.000 0.216 133 P C 1.049 178.404 177.300 0.090 0.000 1.153 133 P CA 1.799 64.993 63.100 0.155 0.000 0.858 133 P CB -0.004 31.736 31.700 0.067 0.000 0.789 134 E N 0.843 121.068 120.200 0.041 0.000 2.110 134 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 134 E C 2.237 178.860 176.600 0.038 0.000 0.988 134 E CA 1.082 57.500 56.400 0.030 0.000 0.804 134 E CB -0.962 28.745 29.700 0.012 0.000 0.745 134 E HN 0.302 nan 8.360 nan 0.000 0.458 135 R N 1.331 121.858 120.500 0.046 0.000 2.075 135 R HA 0.043 4.383 4.340 -0.001 0.000 0.226 135 R C 2.458 178.797 176.300 0.066 0.000 1.114 135 R CA 1.355 57.484 56.100 0.048 0.000 0.972 135 R CB -0.409 29.916 30.300 0.041 0.000 0.869 135 R HN 0.169 nan 8.270 nan 0.000 0.437 136 A N 1.345 124.220 122.820 0.092 0.000 1.903 136 A HA -0.285 4.034 4.320 -0.001 0.000 0.219 136 A C 2.120 179.735 177.584 0.052 0.000 1.191 136 A CA 2.023 54.112 52.037 0.087 0.000 0.638 136 A CB -0.624 18.440 19.000 0.107 0.000 0.823 136 A HN 0.442 nan 8.150 nan 0.000 0.451 137 K N -0.527 119.901 120.400 0.046 0.000 2.057 137 K HA -0.160 4.159 4.320 -0.001 0.000 0.206 137 K C 2.008 178.630 176.600 0.037 0.000 1.050 137 K CA 1.498 57.804 56.287 0.032 0.000 0.935 137 K CB -0.173 32.343 32.500 0.027 0.000 0.715 137 K HN 0.669 nan 8.250 nan 0.000 0.439 138 E N 0.684 120.908 120.200 0.041 0.000 2.058 138 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 138 E C 2.103 178.736 176.600 0.054 0.000 0.997 138 E CA 1.397 57.821 56.400 0.041 0.000 0.801 138 E CB -0.166 29.555 29.700 0.036 0.000 0.746 138 E HN 0.284 nan 8.360 nan 0.000 0.450 139 L N 0.694 121.958 121.223 0.069 0.000 2.012 139 L HA -0.197 4.142 4.340 -0.001 0.000 0.210 139 L C 2.523 179.459 176.870 0.109 0.000 1.073 139 L CA 0.907 55.807 54.840 0.100 0.000 0.748 139 L CB -0.572 41.568 42.059 0.135 0.000 0.891 139 L HN 0.059 nan 8.230 nan 0.000 0.431 140 V N 0.082 120.046 119.914 0.083 0.000 2.720 140 V HA -0.229 3.891 4.120 -0.001 0.000 0.256 140 V C 2.080 178.217 176.094 0.071 0.000 1.082 140 V CA 1.527 63.871 62.300 0.075 0.000 1.101 140 V CB -0.801 31.040 31.823 0.031 0.000 0.693 140 V HN 0.498 nan 8.190 nan 0.000 0.479 141 N N 0.552 119.288 118.700 0.060 0.000 2.251 141 N HA -0.050 4.690 4.740 -0.001 0.000 0.181 141 N C 1.815 177.358 175.510 0.054 0.000 1.019 141 N CA 1.059 54.139 53.050 0.050 0.000 0.862 141 N CB -0.127 38.383 38.487 0.039 0.000 0.992 141 N HN 0.522 nan 8.380 nan 0.000 0.429 142 K N -0.082 120.355 120.400 0.062 0.000 2.186 142 K HA 0.049 4.368 4.320 -0.001 0.000 0.202 142 K C 1.495 178.139 176.600 0.073 0.000 1.052 142 K CA 1.383 57.706 56.287 0.059 0.000 0.965 142 K CB 0.169 32.703 32.500 0.056 0.000 0.746 142 K HN 0.288 nan 8.250 nan 0.000 0.457 143 T N -3.645 110.971 114.554 0.103 0.000 3.004 143 T HA 0.145 4.494 4.350 -0.001 0.000 0.266 143 T C 0.453 175.244 174.700 0.153 0.000 0.986 143 T CA -0.334 61.841 62.100 0.125 0.000 0.902 143 T CB -0.065 68.903 68.868 0.166 0.000 1.118 143 T HN 0.246 nan 8.240 nan 0.000 0.522 144 N N -0.256 118.529 118.700 0.143 0.000 2.782 144 N HA -0.174 4.565 4.740 -0.001 0.000 0.251 144 N C -0.925 174.725 175.510 0.234 0.000 1.101 144 N CA 0.478 53.615 53.050 0.145 0.000 0.764 144 N CB -0.843 37.714 38.487 0.116 0.000 1.122 144 N HN 0.644 nan 8.380 nan 0.000 0.561 145 F N 0.163 120.157 119.950 0.074 0.000 2.623 145 F HA 0.577 5.105 4.527 0.001 0.000 0.323 145 F C -1.548 174.329 175.800 0.129 0.000 1.158 145 F CA -0.606 57.445 58.000 0.085 0.000 1.030 145 F CB 1.521 40.564 39.000 0.070 0.000 1.280 145 F HN -0.225 nan 8.300 nan 0.000 0.474 146 V N 6.870 126.418 119.914 -0.611 0.000 2.971 146 V HA 0.585 4.704 4.120 -0.001 0.000 0.309 146 V C -1.966 173.796 176.094 -0.554 0.000 1.130 146 V CA -0.754 61.359 62.300 -0.312 0.000 0.964 146 V CB 2.200 33.979 31.823 -0.073 0.000 1.029 146 V HN 0.659 nan 8.190 nan 0.000 0.427 147 F N 6.504 126.283 119.950 -0.285 0.000 2.411 147 F HA 0.643 5.171 4.527 0.002 0.000 0.352 147 F C -0.658 175.114 175.800 -0.047 0.000 1.123 147 F CA -0.832 57.039 58.000 -0.215 0.000 1.044 147 F CB 1.156 40.086 39.000 -0.118 0.000 1.135 147 F HN 0.381 nan 8.300 nan 0.000 0.461 148 L N 8.321 129.122 121.223 -0.704 0.000 2.288 148 L HA 0.242 4.581 4.340 -0.001 0.000 0.283 148 L C -0.209 176.302 176.870 -0.597 0.000 1.072 148 L CA -0.400 53.983 54.840 -0.763 0.000 0.862 148 L CB 0.313 41.855 42.059 -0.861 0.000 1.245 148 L HN 0.655 nan 8.230 nan 0.000 0.432 149 F N 2.980 122.661 119.950 -0.447 0.000 2.502 149 F HA 0.029 4.557 4.527 0.000 0.000 0.361 149 F C 1.579 177.545 175.800 0.277 0.000 1.157 149 F CA -0.559 57.399 58.000 -0.070 0.000 1.096 149 F CB 1.047 40.266 39.000 0.365 0.000 1.141 149 F HN 0.727 nan 8.300 nan 0.000 0.579 150 A N 4.846 128.036 122.820 0.616 0.000 1.896 150 A HA -0.320 3.999 4.320 -0.001 0.000 0.220 150 A C 2.039 179.790 177.584 0.280 0.000 1.206 150 A CA 2.260 54.638 52.037 0.568 0.000 0.647 150 A CB -0.741 18.489 19.000 0.384 0.000 0.828 150 A HN 0.884 nan 8.150 nan 0.000 0.455 151 Q N -1.718 118.054 119.800 -0.048 0.000 2.096 151 Q HA -0.271 4.068 4.340 -0.001 0.000 0.208 151 Q C 1.984 177.717 176.000 -0.446 0.000 0.993 151 Q CA 2.271 57.842 55.803 -0.386 0.000 0.862 151 Q CB -0.475 27.741 28.738 -0.870 0.000 0.915 151 Q HN 0.892 nan 8.270 nan 0.000 0.416 152 Y N -1.899 118.263 120.300 -0.230 0.000 2.395 152 Y HA -0.103 4.446 4.550 -0.001 0.000 0.293 152 Y C 1.425 177.181 175.900 -0.239 0.000 1.123 152 Y CA 0.611 58.584 58.100 -0.212 0.000 1.227 152 Y CB 0.103 38.425 38.460 -0.230 0.000 1.012 152 Y HN 0.127 nan 8.280 nan 0.000 0.552 153 Y N -1.713 118.588 120.300 0.001 0.000 2.490 153 Y HA 0.051 4.600 4.550 -0.001 0.000 0.281 153 Y C 0.585 176.251 175.900 -0.391 0.000 1.174 153 Y CA 0.536 58.529 58.100 -0.180 0.000 1.295 153 Y CB 0.226 38.535 38.460 -0.252 0.000 1.062 153 Y HN 0.126 nan 8.280 nan 0.000 0.522 154 H N -0.175 118.939 119.070 0.074 0.000 2.535 154 H HA 0.180 4.735 4.556 -0.001 0.000 0.232 154 H C -1.849 173.448 175.328 -0.053 0.000 1.405 154 H CA -1.542 54.523 56.048 0.027 0.000 1.224 154 H CB 0.438 30.241 29.762 0.068 0.000 1.763 154 H HN 0.203 nan 8.280 nan 0.000 0.529 155 P HA -0.178 nan 4.420 nan 0.000 0.216 155 P C 1.529 178.799 177.300 -0.050 0.000 1.150 155 P CA 1.296 64.357 63.100 -0.065 0.000 0.843 155 P CB 0.336 31.992 31.700 -0.073 0.000 0.787 156 A N 0.040 122.849 122.820 -0.018 0.000 1.978 156 A HA -0.156 4.163 4.320 -0.001 0.000 0.220 156 A C 2.189 179.738 177.584 -0.057 0.000 1.170 156 A CA 1.736 53.757 52.037 -0.026 0.000 0.636 156 A CB -1.297 17.703 19.000 -0.000 0.000 0.810 156 A HN 0.052 nan 8.150 nan 0.000 0.448 157 M N 0.487 120.045 119.600 -0.069 0.000 2.530 157 M HA -0.166 4.314 4.480 -0.001 0.000 0.261 157 M C 1.872 178.082 176.300 -0.150 0.000 1.067 157 M CA 1.696 56.901 55.300 -0.157 0.000 1.071 157 M CB -1.123 31.371 32.600 -0.176 0.000 1.405 157 M HN 0.755 nan 8.290 nan 0.000 0.478 158 K N -0.176 120.158 120.400 -0.109 0.000 2.211 158 K HA -0.141 4.178 4.320 -0.001 0.000 0.204 158 K C 0.927 177.476 176.600 -0.085 0.000 1.047 158 K CA 1.312 57.540 56.287 -0.098 0.000 0.935 158 K CB -0.481 31.968 32.500 -0.084 0.000 0.728 158 K HN 0.294 nan 8.250 nan 0.000 0.452 159 N N 0.837 119.488 118.700 -0.082 0.000 2.501 159 N HA -0.010 4.729 4.740 -0.001 0.000 0.195 159 N C 0.416 175.885 175.510 -0.069 0.000 1.213 159 N CA 0.462 53.475 53.050 -0.061 0.000 0.864 159 N CB 0.946 39.406 38.487 -0.045 0.000 0.999 159 N HN 0.105 nan 8.380 nan 0.000 0.454 160 V N -0.699 119.148 119.914 -0.112 0.000 3.392 160 V HA 0.201 4.320 4.120 -0.001 0.000 0.294 160 V C 1.732 177.763 176.094 -0.106 0.000 1.561 160 V CA 0.230 62.456 62.300 -0.123 0.000 1.056 160 V CB 0.553 32.205 31.823 -0.285 0.000 0.882 160 V HN 0.124 nan 8.190 nan 0.000 0.440 161 A N 0.748 123.509 122.820 -0.098 0.000 1.908 161 A HA -0.280 4.039 4.320 -0.001 0.000 0.218 161 A C 1.918 179.477 177.584 -0.041 0.000 1.181 161 A CA 2.562 54.555 52.037 -0.074 0.000 0.627 161 A CB -0.685 18.272 19.000 -0.072 0.000 0.818 161 A HN 0.642 nan 8.150 nan 0.000 0.445 162 N N -0.559 118.123 118.700 -0.030 0.000 2.142 162 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 162 N C 1.654 177.163 175.510 -0.001 0.000 1.023 162 N CA 1.251 54.293 53.050 -0.014 0.000 0.852 162 N CB -0.052 38.429 38.487 -0.011 0.000 0.998 162 N HN 0.222 nan 8.380 nan 0.000 0.424 163 V N 1.793 121.710 119.914 0.005 0.000 2.307 163 V HA -0.177 3.943 4.120 -0.001 0.000 0.245 163 V C 2.454 178.566 176.094 0.031 0.000 1.045 163 V CA 1.458 63.773 62.300 0.025 0.000 1.024 163 V CB -0.480 31.371 31.823 0.047 0.000 0.651 163 V HN 0.338 nan 8.190 nan 0.000 0.449 164 R N 0.068 120.584 120.500 0.026 0.000 2.083 164 R HA -0.229 4.110 4.340 -0.001 0.000 0.237 164 R C 2.355 178.666 176.300 0.019 0.000 1.137 164 R CA 1.907 58.027 56.100 0.033 0.000 0.951 164 R CB -0.430 29.878 30.300 0.014 0.000 0.851 164 R HN 0.458 nan 8.270 nan 0.000 0.434 165 K N 0.396 120.798 120.400 0.005 0.000 2.001 165 K HA -0.089 4.231 4.320 -0.001 0.000 0.208 165 K C 2.011 178.616 176.600 0.008 0.000 1.048 165 K CA 1.963 58.252 56.287 0.003 0.000 0.932 165 K CB -0.176 32.322 32.500 -0.003 0.000 0.715 165 K HN -0.015 nan 8.250 nan 0.000 0.437 166 T N 1.528 116.087 114.554 0.009 0.000 2.720 166 T HA -0.123 4.226 4.350 -0.001 0.000 0.268 166 T C 1.664 176.373 174.700 0.014 0.000 1.037 166 T CA 1.468 63.575 62.100 0.011 0.000 1.144 166 T CB -0.160 68.715 68.868 0.011 0.000 0.864 166 T HN 0.152 nan 8.240 nan 0.000 0.444 167 L N 0.461 121.696 121.223 0.020 0.000 2.141 167 L HA 0.087 4.427 4.340 -0.001 0.000 0.209 167 L C 2.172 179.053 176.870 0.018 0.000 1.094 167 L CA 0.728 55.582 54.840 0.023 0.000 0.763 167 L CB -1.040 41.039 42.059 0.034 0.000 0.908 167 L HN 0.496 nan 8.230 nan 0.000 0.437 168 G N 1.663 110.473 108.800 0.016 0.000 2.361 168 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.294 168 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.294 168 G C 0.197 175.103 174.900 0.010 0.000 1.004 168 G CA 1.074 46.181 45.100 0.011 0.000 0.870 168 G HN 0.569 nan 8.290 nan 0.000 0.510 169 I N -4.794 115.785 120.570 0.015 0.000 3.042 169 I HA 0.756 4.925 4.170 -0.001 0.000 0.310 169 I C 0.220 176.347 176.117 0.017 0.000 1.117 169 I CA -2.010 59.298 61.300 0.012 0.000 1.003 169 I CB 1.438 39.447 38.000 0.015 0.000 1.228 169 I HN -0.089 nan 8.210 nan 0.000 0.443 170 R N 1.795 122.302 120.500 0.012 0.000 2.543 170 R HA 0.461 4.801 4.340 -0.001 0.000 0.277 170 R C -0.130 176.187 176.300 0.028 0.000 1.074 170 R CA 0.016 56.126 56.100 0.017 0.000 1.076 170 R CB 0.825 31.132 30.300 0.011 0.000 0.993 170 R HN 0.903 nan 8.270 nan 0.000 0.459 171 T N -1.811 112.761 114.554 0.030 0.000 2.742 171 T HA 0.264 4.614 4.350 -0.001 0.000 0.282 171 T C 1.131 175.781 174.700 -0.083 0.000 1.025 171 T CA -0.966 61.128 62.100 -0.011 0.000 1.020 171 T CB 0.783 69.675 68.868 0.039 0.000 1.317 171 T HN 0.576 nan 8.240 nan 0.000 0.538 172 I N -0.410 120.006 120.570 -0.257 0.000 2.335 172 I HA -0.045 4.124 4.170 -0.001 0.000 0.251 172 I C 1.494 177.403 176.117 -0.346 0.000 1.129 172 I CA 1.432 62.479 61.300 -0.421 0.000 1.402 172 I CB -0.215 37.305 38.000 -0.800 0.000 1.069 172 I HN 0.659 nan 8.210 nan 0.000 0.424 173 F N 0.693 120.592 119.950 -0.086 0.000 2.771 173 F HA -0.080 4.447 4.527 -0.001 0.000 0.299 173 F C 1.939 177.719 175.800 -0.034 0.000 1.177 173 F CA 0.297 58.276 58.000 -0.035 0.000 1.450 173 F CB -0.371 38.628 39.000 -0.001 0.000 1.114 173 F HN 0.189 nan 8.300 nan 0.000 0.587 174 N N 0.651 119.408 118.700 0.094 0.000 2.422 174 N HA 0.056 4.795 4.740 -0.001 0.000 0.181 174 N C 1.422 176.957 175.510 0.041 0.000 1.080 174 N CA 0.877 53.961 53.050 0.058 0.000 0.893 174 N CB 0.342 38.846 38.487 0.028 0.000 0.973 174 N HN 0.442 nan 8.380 nan 0.000 0.456 175 I N -3.386 117.187 120.570 0.005 0.000 4.050 175 I HA 0.260 4.429 4.170 -0.001 0.000 0.327 175 I C 0.884 176.995 176.117 -0.010 0.000 1.473 175 I CA -0.056 61.235 61.300 -0.014 0.000 1.124 175 I CB 0.011 37.917 38.000 -0.157 0.000 1.129 175 I HN -0.187 nan 8.210 nan 0.000 0.428 176 L N 1.141 122.379 121.223 0.026 0.000 2.408 176 L HA 0.348 4.688 4.340 -0.001 0.000 0.215 176 L C 2.590 179.513 176.870 0.088 0.000 1.081 176 L CA 1.098 55.975 54.840 0.061 0.000 0.840 176 L CB -0.190 41.930 42.059 0.102 0.000 1.002 176 L HN 0.417 nan 8.230 nan 0.000 0.468 177 G N 1.685 110.525 108.800 0.066 0.000 2.505 177 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.220 177 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.220 177 G C -0.564 174.407 174.900 0.118 0.000 1.145 177 G CA 1.004 46.130 45.100 0.044 0.000 0.761 177 G HN 0.306 nan 8.290 nan 0.000 0.571 178 P HA 0.011 nan 4.420 nan 0.000 0.223 178 P C 1.584 179.020 177.300 0.225 0.000 1.151 178 P CA 0.700 63.893 63.100 0.156 0.000 0.787 178 P CB -0.058 31.703 31.700 0.101 0.000 0.788 179 L N -0.063 121.290 121.223 0.216 0.000 2.591 179 L HA 0.091 4.431 4.340 -0.001 0.000 0.228 179 L C 1.347 178.380 176.870 0.272 0.000 1.133 179 L CA 0.890 55.905 54.840 0.292 0.000 0.880 179 L CB -0.631 41.564 42.059 0.226 0.000 1.033 179 L HN 0.058 nan 8.230 nan 0.000 0.450 180 T N -4.192 110.520 114.554 0.264 0.000 3.308 180 T HA 0.088 4.438 4.350 -0.001 0.000 0.270 180 T C 0.502 175.348 174.700 0.243 0.000 0.992 180 T CA -0.568 61.682 62.100 0.250 0.000 0.931 180 T CB -0.457 68.537 68.868 0.210 0.000 1.142 180 T HN 0.080 nan 8.240 nan 0.000 0.525 181 N N 2.826 121.634 118.700 0.180 0.000 2.374 181 N HA 0.025 4.765 4.740 -0.001 0.000 0.269 181 N C -1.737 173.681 175.510 -0.153 0.000 1.310 181 N CA -0.939 52.096 53.050 -0.024 0.000 0.877 181 N CB 1.341 39.877 38.487 0.081 0.000 1.096 181 N HN 0.144 nan 8.380 nan 0.000 0.484 182 P HA -0.069 nan 4.420 nan 0.000 0.226 182 P C 0.139 177.328 177.300 -0.185 0.000 1.146 182 P CA 0.918 63.844 63.100 -0.291 0.000 0.773 182 P CB 0.274 31.692 31.700 -0.469 0.000 0.772 183 A N -1.402 121.313 122.820 -0.175 0.000 2.431 183 A HA 0.243 4.563 4.320 -0.001 0.000 0.239 183 A C 0.760 178.300 177.584 -0.074 0.000 1.230 183 A CA 0.213 52.183 52.037 -0.112 0.000 0.928 183 A CB -0.806 18.124 19.000 -0.118 0.000 1.006 183 A HN 0.106 nan 8.150 nan 0.000 0.520 184 N N -1.182 117.471 118.700 -0.077 0.000 2.758 184 N HA -0.173 4.566 4.740 -0.001 0.000 0.248 184 N C 0.020 175.489 175.510 -0.069 0.000 1.076 184 N CA 0.788 53.785 53.050 -0.088 0.000 0.696 184 N CB -1.740 36.689 38.487 -0.096 0.000 0.979 184 N HN 0.829 nan 8.380 nan 0.000 0.550 185 A N 0.491 123.311 122.820 -0.001 0.000 2.546 185 A HA 0.174 4.494 4.320 -0.001 0.000 0.243 185 A C 1.301 178.930 177.584 0.076 0.000 1.063 185 A CA 0.247 52.323 52.037 0.066 0.000 0.757 185 A CB 0.391 19.466 19.000 0.125 0.000 0.991 185 A HN 0.319 nan 8.150 nan 0.000 0.503 186 K N 1.162 121.556 120.400 -0.011 0.000 2.400 186 K HA 0.075 4.395 4.320 -0.001 0.000 0.194 186 K C -0.800 175.644 176.600 -0.260 0.000 1.033 186 K CA 0.827 57.006 56.287 -0.180 0.000 1.021 186 K CB -0.029 32.218 32.500 -0.422 0.000 0.808 186 K HN 0.727 nan 8.250 nan 0.000 0.505 187 Y N 0.399 120.827 120.300 0.213 0.000 2.409 187 Y HA 0.450 4.999 4.550 -0.001 0.000 0.343 187 Y C 0.198 176.179 175.900 0.135 0.000 0.973 187 Y CA -0.926 57.266 58.100 0.153 0.000 1.064 187 Y CB 1.990 40.506 38.460 0.094 0.000 1.207 187 Y HN -0.102 nan 8.280 nan 0.000 0.452 188 Q N 2.059 121.977 119.800 0.197 0.000 2.647 188 Q HA 0.555 4.894 4.340 -0.001 0.000 0.283 188 Q C -2.553 173.489 176.000 0.070 0.000 0.943 188 Q CA -0.982 54.891 55.803 0.116 0.000 0.813 188 Q CB 2.117 30.895 28.738 0.067 0.000 1.477 188 Q HN 0.703 nan 8.270 nan 0.000 0.393 189 L N 4.099 125.371 121.223 0.082 0.000 2.342 189 L HA 0.627 4.966 4.340 -0.001 0.000 0.276 189 L C -1.388 175.520 176.870 0.063 0.000 0.997 189 L CA -0.286 54.603 54.840 0.082 0.000 0.838 189 L CB 1.476 43.597 42.059 0.103 0.000 1.224 189 L HN 0.787 nan 8.230 nan 0.000 0.416 190 M N 4.162 123.789 119.600 0.045 0.000 2.142 190 M HA 0.815 5.294 4.480 -0.001 0.000 0.299 190 M C -0.395 175.954 176.300 0.082 0.000 0.960 190 M CA -0.405 54.928 55.300 0.055 0.000 0.920 190 M CB 1.585 34.199 32.600 0.023 0.000 1.541 190 M HN 0.614 nan 8.290 nan 0.000 0.429 191 G N 3.333 112.198 108.800 0.107 0.000 2.377 191 G HA2 0.578 4.537 3.960 -0.001 0.000 0.299 191 G HA3 0.578 4.537 3.960 -0.001 0.000 0.299 191 G C -0.357 174.648 174.900 0.175 0.000 1.150 191 G CA -0.593 44.596 45.100 0.149 0.000 0.847 191 G HN 1.000 nan 8.290 nan 0.000 0.501 192 V N 0.566 120.605 119.914 0.208 0.000 3.093 192 V HA 0.757 4.876 4.120 -0.001 0.000 0.320 192 V C 0.623 176.898 176.094 0.302 0.000 1.093 192 V CA -0.861 61.561 62.300 0.204 0.000 1.016 192 V CB 1.659 33.538 31.823 0.093 0.000 1.096 192 V HN 0.871 nan 8.190 nan 0.000 0.452 193 F N 0.308 120.353 119.950 0.158 0.000 2.664 193 F HA 0.685 5.211 4.527 -0.001 0.000 0.303 193 F C 0.494 176.239 175.800 -0.092 0.000 1.092 193 F CA 0.201 58.306 58.000 0.174 0.000 1.305 193 F CB -0.339 38.747 39.000 0.143 0.000 1.054 193 F HN 0.758 nan 8.300 nan 0.000 0.565 194 S N -0.690 114.328 115.700 -1.135 0.000 2.533 194 S HA 0.309 4.779 4.470 -0.001 0.000 0.271 194 S C 0.227 174.052 174.600 -1.292 0.000 1.143 194 S CA -0.946 56.393 58.200 -1.435 0.000 0.891 194 S CB 1.769 64.173 63.200 -1.326 0.000 1.105 194 S HN 0.195 nan 8.310 nan 0.000 0.468 195 K N 0.979 120.605 120.400 -1.290 0.000 2.127 195 K HA -0.172 4.147 4.320 -0.001 0.000 0.208 195 K C 0.893 177.221 176.600 -0.453 0.000 1.047 195 K CA 2.023 57.889 56.287 -0.701 0.000 0.927 195 K CB -0.268 31.919 32.500 -0.522 0.000 0.716 195 K HN 0.628 nan 8.250 nan 0.000 0.450 196 D N -0.103 120.006 120.400 -0.485 0.000 2.117 196 D HA -0.125 4.514 4.640 -0.001 0.000 0.198 196 D C 1.843 178.003 176.300 -0.233 0.000 0.982 196 D CA 1.142 54.936 54.000 -0.344 0.000 0.828 196 D CB -0.157 40.410 40.800 -0.388 0.000 0.967 196 D HN 0.257 nan 8.370 nan 0.000 0.464 197 H N 0.323 119.181 119.070 -0.354 0.000 2.521 197 H HA 0.042 4.597 4.556 -0.001 0.000 0.286 197 H C 2.149 177.371 175.328 -0.178 0.000 1.034 197 H CA 0.067 55.958 56.048 -0.261 0.000 1.278 197 H CB -0.262 29.302 29.762 -0.329 0.000 1.386 197 H HN 0.173 nan 8.280 nan 0.000 0.567 198 L N 0.151 121.323 121.223 -0.086 0.000 2.093 198 L HA -0.152 4.187 4.340 -0.001 0.000 0.208 198 L C 2.076 178.939 176.870 -0.011 0.000 1.085 198 L CA 1.451 56.272 54.840 -0.031 0.000 0.755 198 L CB 0.024 42.061 42.059 -0.037 0.000 0.904 198 L HN 0.140 nan 8.230 nan 0.000 0.435 199 D N -0.453 119.924 120.400 -0.039 0.000 2.137 199 D HA -0.168 4.471 4.640 -0.001 0.000 0.202 199 D C 2.025 178.322 176.300 -0.005 0.000 0.970 199 D CA 0.843 54.828 54.000 -0.023 0.000 0.837 199 D CB 0.128 40.900 40.800 -0.046 0.000 0.981 199 D HN 0.199 nan 8.370 nan 0.000 0.475 200 L N 0.448 121.671 121.223 0.000 0.000 1.988 200 L HA -0.016 4.324 4.340 -0.001 0.000 0.207 200 L C 2.224 179.101 176.870 0.012 0.000 1.071 200 L CA 1.555 56.401 54.840 0.010 0.000 0.744 200 L CB -0.745 41.329 42.059 0.025 0.000 0.893 200 L HN 0.079 nan 8.230 nan 0.000 0.433 201 L N -0.320 120.905 121.223 0.003 0.000 2.131 201 L HA -0.154 4.186 4.340 -0.001 0.000 0.210 201 L C 2.643 179.534 176.870 0.035 0.000 1.092 201 L CA 1.299 56.143 54.840 0.007 0.000 0.759 201 L CB -0.887 41.166 42.059 -0.010 0.000 0.903 201 L HN 0.550 nan 8.230 nan 0.000 0.435 202 S N -0.488 115.234 115.700 0.036 0.000 2.387 202 S HA -0.140 4.329 4.470 -0.001 0.000 0.226 202 S C 1.930 176.581 174.600 0.086 0.000 1.026 202 S CA 0.537 58.769 58.200 0.052 0.000 0.972 202 S CB -0.158 63.068 63.200 0.044 0.000 0.814 202 S HN 0.355 nan 8.310 nan 0.000 0.477 203 K N 1.323 121.763 120.400 0.066 0.000 2.097 203 K HA 0.040 4.359 4.320 -0.001 0.000 0.205 203 K C 2.504 179.191 176.600 0.145 0.000 1.050 203 K CA 1.378 57.718 56.287 0.087 0.000 0.938 203 K CB -0.272 32.254 32.500 0.044 0.000 0.718 203 K HN 0.388 nan 8.250 nan 0.000 0.442 204 S N 1.259 117.022 115.700 0.105 0.000 2.343 204 S HA -0.191 4.278 4.470 -0.001 0.000 0.219 204 S C 2.217 176.911 174.600 0.157 0.000 1.033 204 S CA 1.276 59.542 58.200 0.110 0.000 1.014 204 S CB -0.469 62.775 63.200 0.073 0.000 0.915 204 S HN 0.437 nan 8.310 nan 0.000 0.435 205 A N 1.188 124.104 122.820 0.160 0.000 1.915 205 A HA -0.270 4.049 4.320 -0.001 0.000 0.220 205 A C 1.934 179.675 177.584 0.261 0.000 1.198 205 A CA 2.296 54.459 52.037 0.210 0.000 0.647 205 A CB -1.433 17.614 19.000 0.078 0.000 0.825 205 A HN 0.593 nan 8.150 nan 0.000 0.456 206 Y N 0.834 121.198 120.300 0.106 0.000 2.425 206 Y HA -0.201 4.348 4.550 -0.001 0.000 0.285 206 Y C 1.686 177.644 175.900 0.096 0.000 1.170 206 Y CA 2.108 60.266 58.100 0.096 0.000 1.304 206 Y CB -0.112 38.385 38.460 0.062 0.000 0.972 206 Y HN 0.554 nan 8.280 nan 0.000 0.558 207 E N -1.429 118.785 120.200 0.023 0.000 2.562 207 E HA 0.093 4.442 4.350 -0.001 0.000 0.214 207 E C 0.922 177.511 176.600 -0.018 0.000 0.979 207 E CA -0.116 56.247 56.400 -0.063 0.000 1.002 207 E CB 0.306 30.016 29.700 0.017 0.000 1.048 207 E HN 0.228 nan 8.360 nan 0.000 0.488 208 L N 0.862 122.124 121.223 0.064 0.000 2.611 208 L HA 0.094 4.434 4.340 -0.001 0.000 0.229 208 L C -0.053 176.709 176.870 -0.181 0.000 1.137 208 L CA 0.761 55.608 54.840 0.012 0.000 0.901 208 L CB -1.154 41.006 42.059 0.168 0.000 1.098 208 L HN 0.187 nan 8.230 nan 0.000 0.456 209 D N -0.403 119.923 120.400 -0.122 0.000 2.848 209 D HA -0.251 4.389 4.640 -0.001 0.000 0.245 209 D C -0.308 175.827 176.300 -0.276 0.000 1.122 209 D CA 0.322 54.210 54.000 -0.187 0.000 0.769 209 D CB -0.917 39.763 40.800 -0.199 0.000 1.025 209 D HN 0.061 nan 8.370 nan 0.000 0.423 210 F N 0.089 119.979 119.950 -0.100 0.000 2.457 210 F HA 0.503 5.030 4.527 -0.001 0.000 0.330 210 F C 1.841 177.540 175.800 -0.168 0.000 1.069 210 F CA -0.884 57.037 58.000 -0.130 0.000 1.009 210 F CB 0.647 39.598 39.000 -0.082 0.000 1.276 210 F HN -0.087 nan 8.300 nan 0.000 0.492 211 N N 0.394 119.039 118.700 -0.091 0.000 2.305 211 N HA 0.013 4.753 4.740 -0.001 0.000 0.179 211 N C -0.370 175.128 175.510 -0.020 0.000 1.019 211 N CA 0.827 53.778 53.050 -0.166 0.000 0.869 211 N CB 0.188 38.377 38.487 -0.497 0.000 1.000 211 N HN 0.443 nan 8.380 nan 0.000 0.431 212 K N 0.256 120.646 120.400 -0.017 0.000 2.616 212 K HA 0.360 4.680 4.320 -0.001 0.000 0.255 212 K C -2.033 174.615 176.600 0.081 0.000 0.995 212 K CA -0.331 56.024 56.287 0.114 0.000 0.860 212 K CB 1.288 33.925 32.500 0.228 0.000 1.264 212 K HN -0.033 nan 8.250 nan 0.000 0.451 213 I N 5.982 126.543 120.570 -0.015 0.000 2.498 213 I HA 0.499 4.669 4.170 -0.001 0.000 0.290 213 I C -1.377 174.722 176.117 -0.030 0.000 1.032 213 I CA -1.026 60.180 61.300 -0.157 0.000 1.073 213 I CB 1.200 38.813 38.000 -0.644 0.000 1.251 213 I HN 0.656 nan 8.210 nan 0.000 0.426 214 I N 8.052 128.638 120.570 0.026 0.000 2.355 214 I HA 0.295 4.465 4.170 -0.001 0.000 0.288 214 I C -1.053 175.102 176.117 0.064 0.000 0.999 214 I CA -0.740 60.614 61.300 0.091 0.000 1.163 214 I CB 1.520 39.623 38.000 0.173 0.000 1.316 214 I HN 0.380 nan 8.210 nan 0.000 0.454 215 L N 7.822 129.084 121.223 0.065 0.000 2.307 215 L HA 0.592 4.931 4.340 -0.001 0.000 0.282 215 L C 0.029 176.966 176.870 0.112 0.000 1.051 215 L CA -0.469 54.413 54.840 0.071 0.000 0.804 215 L CB 1.618 43.710 42.059 0.055 0.000 1.197 215 L HN 0.406 nan 8.230 nan 0.000 0.431 216 V N 0.346 120.341 119.914 0.134 0.000 3.040 216 V HA 0.675 4.795 4.120 -0.001 0.000 0.312 216 V C -1.680 174.569 176.094 0.259 0.000 1.115 216 V CA -0.881 61.521 62.300 0.169 0.000 0.998 216 V CB 2.089 33.984 31.823 0.120 0.000 1.042 216 V HN 0.608 nan 8.190 nan 0.000 0.433 217 Y N 1.627 122.014 120.300 0.146 0.000 2.301 217 Y HA 0.797 5.347 4.550 -0.001 0.000 0.325 217 Y C -0.068 175.974 175.900 0.236 0.000 1.103 217 Y CA -0.334 57.859 58.100 0.155 0.000 1.182 217 Y CB 1.459 39.977 38.460 0.098 0.000 1.139 217 Y HN 1.205 nan 8.280 nan 0.000 0.443 218 G N 4.421 113.039 108.800 -0.303 0.000 2.420 218 G HA2 0.473 4.433 3.960 -0.001 0.000 0.331 218 G HA3 0.473 4.433 3.960 -0.001 0.000 0.331 218 G C -1.048 173.630 174.900 -0.370 0.000 1.168 218 G CA -0.903 44.051 45.100 -0.244 0.000 0.936 218 G HN 0.646 nan 8.290 nan 0.000 0.479 219 E N 1.764 121.846 120.200 -0.196 0.000 2.418 219 E HA 0.071 4.420 4.350 -0.001 0.000 0.261 219 E C -1.516 175.014 176.600 -0.117 0.000 1.070 219 E CA -1.260 55.060 56.400 -0.134 0.000 0.931 219 E CB 1.455 31.134 29.700 -0.035 0.000 0.954 219 E HN 0.297 nan 8.360 nan 0.000 0.439 220 P HA 0.046 nan 4.420 nan 0.000 0.255 220 P C 0.040 177.325 177.300 -0.025 0.000 1.301 220 P CA 0.381 63.453 63.100 -0.048 0.000 0.817 220 P CB 0.308 31.988 31.700 -0.032 0.000 1.259 221 G N 0.686 109.433 108.800 -0.088 0.000 2.467 221 G HA2 0.045 4.005 3.960 -0.001 0.000 0.226 221 G HA3 0.045 4.005 3.960 -0.001 0.000 0.226 221 G C -0.452 174.530 174.900 0.136 0.000 1.162 221 G CA -0.396 44.732 45.100 0.047 0.000 0.838 221 G HN 0.397 nan 8.290 nan 0.000 0.498 222 I N -2.544 118.044 120.570 0.030 0.000 3.002 222 I HA 0.830 4.999 4.170 -0.001 0.000 0.310 222 I C -0.640 175.582 176.117 0.176 0.000 1.087 222 I CA -1.462 59.919 61.300 0.135 0.000 1.017 222 I CB 2.295 40.352 38.000 0.095 0.000 1.226 222 I HN 0.019 nan 8.210 nan 0.000 0.443 223 D N 2.175 122.711 120.400 0.227 0.000 2.767 223 D HA 0.366 5.006 4.640 -0.001 0.000 0.241 223 D C -0.461 175.941 176.300 0.169 0.000 1.187 223 D CA -0.159 53.984 54.000 0.237 0.000 0.999 223 D CB 0.147 41.099 40.800 0.253 0.000 1.042 223 D HN 0.617 nan 8.370 nan 0.000 0.510 224 E N -0.645 119.644 120.200 0.149 0.000 2.454 224 E HA 0.276 4.625 4.350 -0.001 0.000 0.279 224 E C -0.573 176.097 176.600 0.118 0.000 1.029 224 E CA -1.124 55.358 56.400 0.137 0.000 0.831 224 E CB 1.441 31.279 29.700 0.231 0.000 1.405 224 E HN -0.057 nan 8.360 nan 0.000 0.463 225 V N 1.438 121.415 119.914 0.106 0.000 2.655 225 V HA 0.027 4.146 4.120 -0.001 0.000 0.300 225 V C 0.761 176.927 176.094 0.119 0.000 1.044 225 V CA 0.114 62.461 62.300 0.079 0.000 1.095 225 V CB 1.128 32.971 31.823 0.033 0.000 0.952 225 V HN 0.640 nan 8.190 nan 0.000 0.485 226 S N 6.948 122.674 115.700 0.043 0.000 2.516 226 S HA 0.206 4.675 4.470 -0.001 0.000 0.282 226 S C -0.993 173.603 174.600 -0.007 0.000 1.286 226 S CA -0.920 57.278 58.200 -0.003 0.000 1.066 226 S CB 0.825 63.987 63.200 -0.062 0.000 0.884 226 S HN 0.735 nan 8.310 nan 0.000 0.491 227 P HA 0.149 nan 4.420 nan 0.000 0.255 227 P C 0.909 178.125 177.300 -0.140 0.000 1.248 227 P CA 0.230 63.238 63.100 -0.153 0.000 0.807 227 P CB -0.161 31.239 31.700 -0.499 0.000 1.150 228 I N -5.805 114.694 120.570 -0.119 0.000 4.323 228 I HA 0.522 4.692 4.170 -0.001 0.000 0.328 228 I C 0.834 176.910 176.117 -0.069 0.000 1.310 228 I CA -0.057 61.184 61.300 -0.098 0.000 1.186 228 I CB 0.619 38.555 38.000 -0.107 0.000 1.130 228 I HN -0.109 nan 8.210 nan 0.000 0.411 229 G N 1.165 109.926 108.800 -0.065 0.000 3.074 229 G HA2 0.179 4.138 3.960 -0.001 0.000 0.127 229 G HA3 0.179 4.138 3.960 -0.001 0.000 0.127 229 G C -1.293 173.551 174.900 -0.093 0.000 1.216 229 G CA -0.476 44.585 45.100 -0.065 0.000 1.390 229 G HN 0.094 nan 8.290 nan 0.000 0.676 230 N N 1.101 119.722 118.700 -0.130 0.000 2.525 230 N HA 0.535 5.275 4.740 -0.001 0.000 0.271 230 N C -0.937 174.393 175.510 -0.300 0.000 1.194 230 N CA 0.559 53.447 53.050 -0.269 0.000 0.964 230 N CB 1.384 39.638 38.487 -0.389 0.000 1.126 230 N HN 0.301 nan 8.380 nan 0.000 0.452 231 T N 2.125 116.434 114.554 -0.408 0.000 2.881 231 T HA 0.417 4.766 4.350 -0.001 0.000 0.291 231 T C -0.625 173.845 174.700 -0.384 0.000 0.990 231 T CA -0.447 61.496 62.100 -0.261 0.000 0.976 231 T CB 0.193 68.986 68.868 -0.124 0.000 0.970 231 T HN 0.141 nan 8.240 nan 0.000 0.438 232 F N 3.207 123.160 119.950 0.004 0.000 2.410 232 F HA 0.649 5.175 4.527 -0.001 0.000 0.349 232 F C 0.407 176.239 175.800 0.054 0.000 1.117 232 F CA -0.910 57.116 58.000 0.043 0.000 1.104 232 F CB 1.069 40.132 39.000 0.105 0.000 1.122 232 F HN 0.258 nan 8.300 nan 0.000 0.483 233 M N 3.131 122.822 119.600 0.152 0.000 2.690 233 M HA 0.548 5.028 4.480 -0.001 0.000 0.302 233 M C -1.360 175.012 176.300 0.119 0.000 1.234 233 M CA -0.792 54.577 55.300 0.116 0.000 0.853 233 M CB 2.078 34.707 32.600 0.048 0.000 1.748 233 M HN 0.361 nan 8.290 nan 0.000 0.469 234 K N 3.937 124.405 120.400 0.112 0.000 2.687 234 K HA 0.446 4.765 4.320 -0.001 0.000 0.249 234 K C -1.658 175.007 176.600 0.108 0.000 0.994 234 K CA -0.208 56.138 56.287 0.097 0.000 0.913 234 K CB 1.541 34.087 32.500 0.077 0.000 1.202 234 K HN 0.694 nan 8.250 nan 0.000 0.460 235 I N 3.228 123.875 120.570 0.128 0.000 2.291 235 I HA 0.173 4.342 4.170 -0.001 0.000 0.292 235 I C 0.062 176.255 176.117 0.127 0.000 1.064 235 I CA -0.894 60.498 61.300 0.154 0.000 1.269 235 I CB 1.083 39.210 38.000 0.212 0.000 1.418 235 I HN 0.031 nan 8.210 nan 0.000 0.485 236 V N 6.173 126.158 119.914 0.117 0.000 2.427 236 V HA 0.591 4.710 4.120 -0.001 0.000 0.286 236 V C 0.155 176.348 176.094 0.164 0.000 1.034 236 V CA -0.133 62.256 62.300 0.148 0.000 0.893 236 V CB 1.504 33.412 31.823 0.142 0.000 0.982 236 V HN 0.923 nan 8.190 nan 0.000 0.452 237 S N 3.850 119.678 115.700 0.212 0.000 2.643 237 S HA 0.486 4.955 4.470 -0.001 0.000 0.270 237 S C 0.213 174.941 174.600 0.214 0.000 1.166 237 S CA -1.006 57.297 58.200 0.172 0.000 0.815 237 S CB 1.676 64.954 63.200 0.129 0.000 1.139 237 S HN 0.358 nan 8.310 nan 0.000 0.472 238 K N 0.748 121.222 120.400 0.123 0.000 2.362 238 K HA -0.008 4.312 4.320 -0.001 0.000 0.202 238 K C 1.642 178.353 176.600 0.185 0.000 1.045 238 K CA 0.986 57.331 56.287 0.097 0.000 0.936 238 K CB -0.345 32.177 32.500 0.036 0.000 0.747 238 K HN 0.526 nan 8.250 nan 0.000 0.467 239 R N -0.214 120.390 120.500 0.174 0.000 2.200 239 R HA 0.039 4.378 4.340 -0.001 0.000 0.208 239 R C 0.990 177.382 176.300 0.152 0.000 1.033 239 R CA 0.749 56.935 56.100 0.143 0.000 1.000 239 R CB 0.329 30.685 30.300 0.093 0.000 0.906 239 R HN 0.290 nan 8.270 nan 0.000 0.462 240 G N 0.332 109.255 108.800 0.206 0.000 2.340 240 G HA2 0.017 3.976 3.960 -0.001 0.000 0.282 240 G HA3 0.017 3.976 3.960 -0.001 0.000 0.282 240 G C -1.415 173.478 174.900 -0.010 0.000 1.312 240 G CA -1.013 44.086 45.100 -0.002 0.000 0.942 240 G HN 0.008 nan 8.290 nan 0.000 0.495 241 I N 1.462 121.959 120.570 -0.122 0.000 2.354 241 I HA 0.318 4.487 4.170 -0.001 0.000 0.286 241 I C -0.067 176.048 176.117 -0.003 0.000 1.007 241 I CA -0.431 60.844 61.300 -0.041 0.000 1.167 241 I CB 1.474 39.419 38.000 -0.092 0.000 1.320 241 I HN 0.400 nan 8.210 nan 0.000 0.458 242 E N 5.950 126.179 120.200 0.047 0.000 2.197 242 E HA 0.304 4.653 4.350 -0.001 0.000 0.281 242 E C -0.850 175.791 176.600 0.069 0.000 0.995 242 E CA -0.659 55.777 56.400 0.060 0.000 0.808 242 E CB 1.384 31.139 29.700 0.091 0.000 1.093 242 E HN 0.487 nan 8.360 nan 0.000 0.394 243 E N 1.345 121.578 120.200 0.056 0.000 2.283 243 E HA 0.381 4.731 4.350 -0.001 0.000 0.278 243 E C -0.951 175.689 176.600 0.066 0.000 1.027 243 E CA -0.441 55.997 56.400 0.064 0.000 0.843 243 E CB 1.471 31.203 29.700 0.053 0.000 1.062 243 E HN 0.068 nan 8.360 nan 0.000 0.401 244 V N 2.748 122.702 119.914 0.066 0.000 2.697 244 V HA 0.248 4.367 4.120 -0.001 0.000 0.300 244 V C -0.683 175.397 176.094 -0.023 0.000 1.115 244 V CA -0.924 61.399 62.300 0.038 0.000 0.912 244 V CB 1.871 33.740 31.823 0.077 0.000 1.024 244 V HN 0.556 nan 8.190 nan 0.000 0.431 245 K N 3.748 124.103 120.400 -0.076 0.000 2.182 245 K HA 0.840 5.159 4.320 -0.001 0.000 0.262 245 K C -1.704 174.750 176.600 -0.244 0.000 0.957 245 K CA -0.627 55.538 56.287 -0.203 0.000 0.842 245 K CB 1.753 34.137 32.500 -0.193 0.000 1.099 245 K HN 0.490 nan 8.250 nan 0.000 0.438 246 L N 2.994 124.015 121.223 -0.336 0.000 2.422 246 L HA 0.441 4.780 4.340 -0.001 0.000 0.264 246 L C -1.328 175.369 176.870 -0.289 0.000 0.984 246 L CA -0.463 54.177 54.840 -0.335 0.000 0.819 246 L CB 2.117 43.899 42.059 -0.463 0.000 1.330 246 L HN 0.780 nan 8.230 nan 0.000 0.410 247 N N 1.329 119.887 118.700 -0.235 0.000 2.370 247 N HA 0.320 5.059 4.740 -0.001 0.000 0.303 247 N C 0.549 176.014 175.510 -0.075 0.000 1.103 247 N CA -0.388 52.570 53.050 -0.152 0.000 0.848 247 N CB 2.058 40.468 38.487 -0.128 0.000 1.235 247 N HN 0.457 nan 8.380 nan 0.000 0.496 248 V N 2.228 122.152 119.914 0.016 0.000 2.568 248 V HA -0.200 3.920 4.120 -0.001 0.000 0.253 248 V C 1.822 177.987 176.094 0.117 0.000 1.072 248 V CA 2.775 65.168 62.300 0.155 0.000 1.084 248 V CB -1.080 30.777 31.823 0.056 0.000 0.676 248 V HN 0.983 nan 8.190 nan 0.000 0.469 249 T N -3.617 110.936 114.554 -0.002 0.000 3.072 249 T HA -0.146 4.203 4.350 -0.001 0.000 0.266 249 T C 1.500 176.157 174.700 -0.070 0.000 1.127 249 T CA 1.233 63.313 62.100 -0.033 0.000 1.107 249 T CB -0.545 68.296 68.868 -0.045 0.000 0.910 249 T HN 0.593 nan 8.240 nan 0.000 0.513 250 D N 0.714 121.030 120.400 -0.139 0.000 2.219 250 D HA -0.009 4.631 4.640 -0.001 0.000 0.205 250 D C 1.030 177.167 176.300 -0.273 0.000 0.970 250 D CA 0.837 54.694 54.000 -0.239 0.000 0.851 250 D CB -0.214 40.364 40.800 -0.370 0.000 0.943 250 D HN 0.486 nan 8.370 nan 0.000 0.488 251 F N 0.367 120.231 119.950 -0.143 0.000 2.802 251 F HA 0.165 4.692 4.527 0.001 0.000 0.300 251 F C 1.807 177.399 175.800 -0.347 0.000 1.168 251 F CA 0.445 58.311 58.000 -0.223 0.000 1.433 251 F CB -0.025 38.768 39.000 -0.345 0.000 1.115 251 F HN -0.047 nan 8.300 nan 0.000 0.582 252 G N 1.189 109.934 108.800 -0.092 0.000 2.171 252 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.238 252 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.238 252 G C -0.028 174.793 174.900 -0.132 0.000 1.039 252 G CA -0.056 44.987 45.100 -0.096 0.000 0.759 252 G HN 0.319 nan 8.290 nan 0.000 0.501 253 I N -0.333 120.159 120.570 -0.131 0.000 3.074 253 I HA 0.433 4.603 4.170 -0.001 0.000 0.310 253 I C 0.368 176.459 176.117 -0.043 0.000 1.153 253 I CA -0.959 60.280 61.300 -0.102 0.000 0.993 253 I CB 2.216 40.117 38.000 -0.164 0.000 1.237 253 I HN 0.099 nan 8.210 nan 0.000 0.443 254 S N 3.378 119.068 115.700 -0.016 0.000 2.586 254 S HA 0.344 4.813 4.470 -0.001 0.000 0.274 254 S C -2.409 172.187 174.600 -0.005 0.000 1.281 254 S CA -0.941 57.255 58.200 -0.006 0.000 1.035 254 S CB 0.900 64.106 63.200 0.008 0.000 0.962 254 S HN 0.308 nan 8.310 nan 0.000 0.512 255 P HA 0.095 nan 4.420 nan 0.000 0.262 255 P C -0.798 176.475 177.300 -0.045 0.000 1.182 255 P CA 0.316 63.395 63.100 -0.036 0.000 0.761 255 P CB 0.111 31.784 31.700 -0.044 0.000 0.795 256 I N 6.118 126.645 120.570 -0.070 0.000 2.371 256 I HA 0.194 4.363 4.170 -0.001 0.000 0.290 256 I C -1.697 174.303 176.117 -0.195 0.000 1.028 256 I CA -2.450 58.779 61.300 -0.119 0.000 1.345 256 I CB 0.956 38.894 38.000 -0.103 0.000 1.407 256 I HN 0.176 nan 8.210 nan 0.000 0.501 257 P HA 0.027 nan 4.420 nan 0.000 0.265 257 P C 0.800 177.962 177.300 -0.231 0.000 1.222 257 P CA 0.221 63.194 63.100 -0.213 0.000 0.767 257 P CB 1.151 32.718 31.700 -0.221 0.000 0.801 258 I N 2.909 123.364 120.570 -0.192 0.000 2.530 258 I HA -0.284 3.886 4.170 -0.001 0.000 0.257 258 I C 1.465 177.486 176.117 -0.159 0.000 1.179 258 I CA 1.434 62.613 61.300 -0.201 0.000 1.440 258 I CB 0.079 37.975 38.000 -0.173 0.000 1.087 258 I HN 0.270 nan 8.210 nan 0.000 0.440 259 E N 0.322 120.444 120.200 -0.131 0.000 2.268 259 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 259 E C 1.891 178.432 176.600 -0.099 0.000 0.995 259 E CA 0.727 57.069 56.400 -0.096 0.000 0.836 259 E CB -0.113 29.540 29.700 -0.079 0.000 0.763 259 E HN 0.195 nan 8.360 nan 0.000 0.491 260 K N 0.167 120.481 120.400 -0.144 0.000 2.217 260 K HA 0.074 4.393 4.320 -0.001 0.000 0.202 260 K C 0.923 177.476 176.600 -0.079 0.000 1.051 260 K CA 0.643 56.852 56.287 -0.130 0.000 0.952 260 K CB 0.201 32.534 32.500 -0.278 0.000 0.736 260 K HN 0.139 nan 8.250 nan 0.000 0.453 261 L N 0.409 121.562 121.223 -0.115 0.000 2.741 261 L HA 0.336 4.675 4.340 -0.001 0.000 0.237 261 L C -0.178 176.671 176.870 -0.034 0.000 1.178 261 L CA -0.246 54.546 54.840 -0.081 0.000 0.973 261 L CB 0.167 42.068 42.059 -0.265 0.000 1.255 261 L HN -0.031 nan 8.230 nan 0.000 0.498 262 I N 0.727 121.275 120.570 -0.036 0.000 2.441 262 I HA 0.332 4.501 4.170 -0.001 0.000 0.295 262 I C 0.039 176.152 176.117 -0.006 0.000 0.994 262 I CA -0.844 60.447 61.300 -0.016 0.000 1.144 262 I CB 2.136 40.118 38.000 -0.029 0.000 1.314 262 I HN -0.183 nan 8.210 nan 0.000 0.445 263 V N 2.529 122.444 119.914 0.003 0.000 3.193 263 V HA 0.606 4.726 4.120 -0.001 0.000 0.320 263 V C -0.143 175.950 176.094 -0.003 0.000 1.112 263 V CA -0.494 61.805 62.300 -0.001 0.000 1.026 263 V CB 1.791 33.614 31.823 -0.001 0.000 1.128 263 V HN 0.940 nan 8.190 nan 0.000 0.452 264 N N -0.471 118.226 118.700 -0.005 0.000 2.184 264 N HA 0.366 5.105 4.740 -0.001 0.000 0.234 264 N C -0.256 175.252 175.510 -0.003 0.000 1.282 264 N CA 0.367 53.415 53.050 -0.003 0.000 0.877 264 N CB 0.630 39.114 38.487 -0.004 0.000 1.184 264 N HN 1.302 nan 8.380 nan 0.000 0.510 265 S N -2.319 113.378 115.700 -0.005 0.000 2.633 265 S HA 0.625 5.094 4.470 -0.001 0.000 0.271 265 S C 0.235 174.827 174.600 -0.013 0.000 1.112 265 S CA -0.415 57.781 58.200 -0.006 0.000 0.828 265 S CB 0.567 63.763 63.200 -0.006 0.000 1.086 265 S HN 0.192 nan 8.310 nan 0.000 0.461 266 A N 1.089 123.901 122.820 -0.014 0.000 1.873 266 A HA 0.006 4.326 4.320 -0.001 0.000 0.215 266 A C 1.963 179.527 177.584 -0.034 0.000 1.186 266 A CA 1.864 53.886 52.037 -0.026 0.000 0.616 266 A CB -1.243 17.742 19.000 -0.024 0.000 0.823 266 A HN 0.987 nan 8.150 nan 0.000 0.442 267 E N -0.222 119.963 120.200 -0.026 0.000 2.077 267 E HA -0.282 4.067 4.350 -0.001 0.000 0.193 267 E C 1.687 178.267 176.600 -0.034 0.000 0.989 267 E CA 1.475 57.857 56.400 -0.029 0.000 0.800 267 E CB -0.235 29.454 29.700 -0.019 0.000 0.746 267 E HN 0.536 nan 8.360 nan 0.000 0.452 268 D N -0.150 120.234 120.400 -0.026 0.000 2.149 268 D HA -0.162 4.478 4.640 -0.001 0.000 0.198 268 D C 1.985 178.263 176.300 -0.036 0.000 0.990 268 D CA 1.449 55.433 54.000 -0.026 0.000 0.839 268 D CB -0.266 40.523 40.800 -0.017 0.000 0.948 268 D HN 0.106 nan 8.370 nan 0.000 0.460 269 S N -1.183 114.493 115.700 -0.040 0.000 2.355 269 S HA -0.057 4.412 4.470 -0.001 0.000 0.222 269 S C 2.080 176.628 174.600 -0.087 0.000 1.031 269 S CA 1.336 59.505 58.200 -0.051 0.000 0.993 269 S CB -0.552 62.621 63.200 -0.046 0.000 0.859 269 S HN 0.387 nan 8.310 nan 0.000 0.453 270 A N 1.518 124.284 122.820 -0.090 0.000 1.883 270 A HA -0.049 4.271 4.320 -0.001 0.000 0.217 270 A C 2.099 179.604 177.584 -0.131 0.000 1.186 270 A CA 1.646 53.610 52.037 -0.120 0.000 0.624 270 A CB -0.850 18.096 19.000 -0.090 0.000 0.822 270 A HN 0.625 nan 8.150 nan 0.000 0.444 271 I N -0.525 119.992 120.570 -0.089 0.000 2.286 271 I HA -0.248 3.921 4.170 -0.001 0.000 0.248 271 I C 2.286 178.349 176.117 -0.090 0.000 1.115 271 I CA 1.172 62.426 61.300 -0.078 0.000 1.392 271 I CB -0.221 37.751 38.000 -0.047 0.000 1.065 271 I HN 0.219 nan 8.210 nan 0.000 0.418 272 K N 0.797 121.146 120.400 -0.085 0.000 2.057 272 K HA -0.104 4.216 4.320 -0.001 0.000 0.207 272 K C 2.050 178.570 176.600 -0.134 0.000 1.049 272 K CA 1.494 57.737 56.287 -0.073 0.000 0.931 272 K CB -0.401 32.074 32.500 -0.042 0.000 0.714 272 K HN 0.369 nan 8.250 nan 0.000 0.440 273 I N 0.745 121.178 120.570 -0.229 0.000 2.202 273 I HA -0.232 3.937 4.170 -0.001 0.000 0.242 273 I C 2.324 178.047 176.117 -0.657 0.000 1.091 273 I CA 0.784 61.811 61.300 -0.455 0.000 1.368 273 I CB -0.222 37.467 38.000 -0.519 0.000 1.058 273 I HN -0.161 nan 8.210 nan 0.000 0.410 274 V N 0.725 120.378 119.914 -0.435 0.000 2.343 274 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 274 V C 2.509 178.545 176.094 -0.096 0.000 1.051 274 V CA 1.771 63.913 62.300 -0.263 0.000 1.036 274 V CB -0.754 30.996 31.823 -0.123 0.000 0.654 274 V HN 0.355 nan 8.190 nan 0.000 0.451 275 R N -0.009 120.438 120.500 -0.088 0.000 2.120 275 R HA -0.128 4.212 4.340 -0.001 0.000 0.234 275 R C 2.376 178.674 176.300 -0.005 0.000 1.123 275 R CA 1.403 57.485 56.100 -0.030 0.000 0.975 275 R CB -0.497 29.785 30.300 -0.029 0.000 0.866 275 R HN 0.560 nan 8.270 nan 0.000 0.446 276 A N 0.526 123.323 122.820 -0.037 0.000 1.898 276 A HA -0.089 4.230 4.320 -0.001 0.000 0.216 276 A C 1.967 179.659 177.584 0.179 0.000 1.181 276 A CA 0.941 52.998 52.037 0.032 0.000 0.620 276 A CB -0.627 18.366 19.000 -0.012 0.000 0.819 276 A HN 0.259 nan 8.150 nan 0.000 0.442 277 F N -0.154 119.773 119.950 -0.038 0.000 2.134 277 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 277 F C 1.846 177.622 175.800 -0.041 0.000 1.097 277 F CA 0.580 58.552 58.000 -0.046 0.000 1.264 277 F CB -0.189 38.781 39.000 -0.050 0.000 1.001 277 F HN 0.103 nan 8.300 nan 0.000 0.479 278 L N -0.041 121.286 121.223 0.173 0.000 2.622 278 L HA 0.042 4.381 4.340 -0.001 0.000 0.233 278 L C 1.692 178.588 176.870 0.043 0.000 1.156 278 L CA 0.712 55.600 54.840 0.079 0.000 0.866 278 L CB -0.927 41.163 42.059 0.052 0.000 0.980 278 L HN 0.419 nan 8.230 nan 0.000 0.448 279 G N 0.256 109.084 108.800 0.047 0.000 2.148 279 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.254 279 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.254 279 G C 0.753 175.655 174.900 0.004 0.000 0.981 279 G CA 0.289 45.399 45.100 0.017 0.000 0.670 279 G HN 0.445 nan 8.290 nan 0.000 0.528 280 K N 0.170 120.575 120.400 0.008 0.000 2.500 280 K HA 0.230 4.549 4.320 -0.001 0.000 0.206 280 K C 0.008 176.604 176.600 -0.008 0.000 1.034 280 K CA 0.223 56.508 56.287 -0.003 0.000 1.179 280 K CB 0.447 32.947 32.500 0.000 0.000 0.884 280 K HN 0.229 nan 8.250 nan 0.000 0.493 281 D N 0.719 121.112 120.400 -0.010 0.000 3.117 281 D HA -0.017 4.622 4.640 -0.001 0.000 0.241 281 D C 0.407 176.695 176.300 -0.019 0.000 1.385 281 D CA 0.108 54.103 54.000 -0.008 0.000 0.855 281 D CB 0.430 41.239 40.800 0.014 0.000 1.498 281 D HN -0.119 nan 8.370 nan 0.000 0.584 282 E N 0.262 120.407 120.200 -0.091 0.000 2.147 282 E HA -0.235 4.114 4.350 -0.001 0.000 0.199 282 E C 1.455 178.018 176.600 -0.061 0.000 1.005 282 E CA 1.629 57.966 56.400 -0.105 0.000 0.810 282 E CB 0.018 29.608 29.700 -0.183 0.000 0.736 282 E HN 0.498 nan 8.360 nan 0.000 0.460 283 H N -0.833 118.260 119.070 0.038 0.000 2.293 283 H HA -0.072 4.482 4.556 -0.002 0.000 0.300 283 H C 2.255 177.629 175.328 0.077 0.000 1.082 283 H CA 1.721 57.792 56.048 0.039 0.000 1.308 283 H CB -0.654 29.113 29.762 0.007 0.000 1.375 283 H HN 0.109 nan 8.280 nan 0.000 0.495 284 V N 1.243 121.277 119.914 0.201 0.000 2.407 284 V HA -0.231 3.889 4.120 -0.001 0.000 0.248 284 V C 2.788 178.984 176.094 0.170 0.000 1.055 284 V CA 1.421 63.834 62.300 0.188 0.000 1.049 284 V CB -1.058 30.826 31.823 0.102 0.000 0.662 284 V HN 0.467 nan 8.190 nan 0.000 0.455 285 A N 0.280 123.171 122.820 0.118 0.000 1.877 285 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 285 A C 2.178 179.826 177.584 0.108 0.000 1.186 285 A CA 1.691 53.784 52.037 0.093 0.000 0.620 285 A CB -0.402 18.634 19.000 0.060 0.000 0.822 285 A HN 0.621 nan 8.150 nan 0.000 0.443 286 E N -0.977 119.323 120.200 0.167 0.000 2.153 286 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 286 E C 1.788 178.546 176.600 0.262 0.000 0.988 286 E CA 1.129 57.684 56.400 0.258 0.000 0.811 286 E CB -0.430 29.417 29.700 0.246 0.000 0.746 286 E HN 0.656 nan 8.360 nan 0.000 0.466 287 F N 1.897 121.872 119.950 0.041 0.000 2.163 287 F HA -0.012 4.513 4.527 -0.003 0.000 0.297 287 F C 2.110 177.898 175.800 -0.020 0.000 1.094 287 F CA 0.558 58.553 58.000 -0.008 0.000 1.290 287 F CB -0.376 38.622 39.000 -0.003 0.000 1.017 287 F HN -0.154 nan 8.300 nan 0.000 0.483 288 I N 0.214 120.761 120.570 -0.039 0.000 2.286 288 I HA -0.301 3.868 4.170 -0.001 0.000 0.248 288 I C 2.233 178.290 176.117 -0.100 0.000 1.115 288 I CA 1.347 62.560 61.300 -0.145 0.000 1.392 288 I CB -0.440 37.548 38.000 -0.020 0.000 1.065 288 I HN 0.067 nan 8.210 nan 0.000 0.418 289 K N 0.858 121.221 120.400 -0.061 0.000 2.167 289 K HA -0.039 4.280 4.320 -0.001 0.000 0.203 289 K C 2.088 178.644 176.600 -0.072 0.000 1.052 289 K CA 1.237 57.446 56.287 -0.131 0.000 0.956 289 K CB -0.107 32.156 32.500 -0.396 0.000 0.735 289 K HN 0.458 nan 8.250 nan 0.000 0.451 290 I N -1.143 119.370 120.570 -0.096 0.000 2.546 290 I HA -0.154 4.016 4.170 -0.001 0.000 0.255 290 I C 1.530 177.445 176.117 -0.337 0.000 1.163 290 I CA 1.231 62.201 61.300 -0.551 0.000 1.457 290 I CB -0.241 37.217 38.000 -0.904 0.000 1.092 290 I HN 0.011 nan 8.210 nan 0.000 0.434 291 N N 1.346 119.939 118.700 -0.178 0.000 2.250 291 N HA -0.079 4.661 4.740 -0.001 0.000 0.181 291 N C 1.813 177.323 175.510 0.001 0.000 1.017 291 N CA 1.871 54.863 53.050 -0.098 0.000 0.866 291 N CB -0.235 38.138 38.487 -0.191 0.000 0.985 291 N HN 0.417 nan 8.380 nan 0.000 0.429 292 T N 1.093 115.647 114.554 -0.001 0.000 2.904 292 T HA 0.021 4.371 4.350 -0.001 0.000 0.267 292 T C 1.989 176.776 174.700 0.145 0.000 1.059 292 T CA 0.994 63.131 62.100 0.062 0.000 1.137 292 T CB -0.126 68.765 68.868 0.038 0.000 0.879 292 T HN 0.274 nan 8.240 nan 0.000 0.467 293 A N 1.020 123.953 122.820 0.188 0.000 1.933 293 A HA -0.041 4.279 4.320 -0.001 0.000 0.218 293 A C 2.511 180.361 177.584 0.442 0.000 1.175 293 A CA 1.234 53.480 52.037 0.348 0.000 0.628 293 A CB -0.864 18.457 19.000 0.535 0.000 0.814 293 A HN 0.376 nan 8.150 nan 0.000 0.444 294 V N -0.426 119.729 119.914 0.403 0.000 2.548 294 V HA -0.151 3.969 4.120 -0.001 0.000 0.249 294 V C 2.966 179.276 176.094 0.360 0.000 1.055 294 V CA 1.622 64.188 62.300 0.443 0.000 1.065 294 V CB -1.033 30.952 31.823 0.271 0.000 0.681 294 V HN 0.604 nan 8.190 nan 0.000 0.462 295 A N -0.113 122.852 122.820 0.242 0.000 1.873 295 A HA -0.130 4.189 4.320 -0.001 0.000 0.215 295 A C 2.099 179.790 177.584 0.177 0.000 1.186 295 A CA 1.469 53.621 52.037 0.190 0.000 0.616 295 A CB -0.569 18.513 19.000 0.136 0.000 0.823 295 A HN 0.381 nan 8.150 nan 0.000 0.442 296 L N -1.652 119.673 121.223 0.169 0.000 2.081 296 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 296 L C 2.225 179.154 176.870 0.099 0.000 1.080 296 L CA 1.640 56.532 54.840 0.087 0.000 0.754 296 L CB -1.240 40.862 42.059 0.072 0.000 0.893 296 L HN 0.499 nan 8.230 nan 0.000 0.433 297 F N -0.027 119.953 119.950 0.051 0.000 2.146 297 F HA -0.178 4.348 4.527 -0.001 0.000 0.298 297 F C 2.359 178.177 175.800 0.030 0.000 1.096 297 F CA 1.223 59.228 58.000 0.007 0.000 1.275 297 F CB -0.426 38.595 39.000 0.036 0.000 1.008 297 F HN 0.085 nan 8.300 nan 0.000 0.480 298 A N 0.268 123.226 122.820 0.230 0.000 1.948 298 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 298 A C 2.204 179.816 177.584 0.047 0.000 1.177 298 A CA 1.861 53.997 52.037 0.165 0.000 0.636 298 A CB -1.223 17.908 19.000 0.219 0.000 0.815 298 A HN 0.467 nan 8.150 nan 0.000 0.449 299 L N -0.872 120.317 121.223 -0.057 0.000 2.552 299 L HA -0.038 4.302 4.340 -0.001 0.000 0.227 299 L C -0.194 176.516 176.870 -0.267 0.000 1.146 299 L CA 0.457 55.142 54.840 -0.257 0.000 0.858 299 L CB -0.484 41.436 42.059 -0.232 0.000 0.969 299 L HN 0.424 nan 8.230 nan 0.000 0.451 300 D N -0.177 120.069 120.400 -0.256 0.000 2.835 300 D HA -0.168 4.471 4.640 -0.001 0.000 0.230 300 D C 0.929 177.078 176.300 -0.251 0.000 1.130 300 D CA 0.304 54.119 54.000 -0.309 0.000 0.738 300 D CB -0.580 40.079 40.800 -0.235 0.000 1.090 300 D HN 0.304 nan 8.370 nan 0.000 0.433 301 R N -0.368 119.988 120.500 -0.240 0.000 2.290 301 R HA 0.149 4.489 4.340 -0.001 0.000 0.197 301 R C 1.048 177.187 176.300 -0.268 0.000 0.913 301 R CA 0.573 56.513 56.100 -0.266 0.000 1.040 301 R CB 0.584 30.679 30.300 -0.342 0.000 0.992 301 R HN 0.382 nan 8.270 nan 0.000 0.500 302 V N -4.932 114.873 119.914 -0.181 0.000 3.130 302 V HA 0.746 4.866 4.120 -0.001 0.000 0.310 302 V C 0.930 177.015 176.094 -0.015 0.000 1.158 302 V CA -0.671 61.584 62.300 -0.075 0.000 1.029 302 V CB 1.649 33.480 31.823 0.014 0.000 1.057 302 V HN -0.008 nan 8.190 nan 0.000 0.436 303 G N 0.437 109.257 108.800 0.035 0.000 2.603 303 G HA2 0.297 4.256 3.960 -0.001 0.000 0.214 303 G HA3 0.297 4.256 3.960 -0.001 0.000 0.214 303 G C 0.205 175.219 174.900 0.190 0.000 1.140 303 G CA 0.896 46.034 45.100 0.064 0.000 0.800 303 G HN 1.096 nan 8.290 nan 0.000 0.533 304 D N -1.936 118.524 120.400 0.100 0.000 2.768 304 D HA 0.164 4.803 4.640 -0.001 0.000 0.327 304 D C 0.176 176.292 176.300 -0.306 0.000 1.302 304 D CA -0.796 53.063 54.000 -0.236 0.000 0.897 304 D CB 0.065 40.767 40.800 -0.163 0.000 1.420 304 D HN -0.030 nan 8.370 nan 0.000 0.494 305 F N 0.237 120.074 119.950 -0.189 0.000 2.259 305 F HA 0.096 4.622 4.527 -0.001 0.000 0.298 305 F C 2.821 178.680 175.800 0.097 0.000 1.088 305 F CA 0.286 58.226 58.000 -0.100 0.000 1.358 305 F CB -0.111 38.633 39.000 -0.427 0.000 1.040 305 F HN 0.008 nan 8.300 nan 0.000 0.505 306 R N 0.669 121.270 120.500 0.168 0.000 2.070 306 R HA -0.204 4.135 4.340 -0.001 0.000 0.233 306 R C 2.193 178.654 176.300 0.269 0.000 1.137 306 R CA 1.834 58.061 56.100 0.213 0.000 0.945 306 R CB -0.577 29.783 30.300 0.100 0.000 0.845 306 R HN 0.349 nan 8.270 nan 0.000 0.430 307 E N -0.681 119.630 120.200 0.185 0.000 2.118 307 E HA -0.167 4.182 4.350 -0.001 0.000 0.195 307 E C 1.863 178.619 176.600 0.260 0.000 0.992 307 E CA 1.360 57.877 56.400 0.194 0.000 0.804 307 E CB -0.205 29.573 29.700 0.130 0.000 0.741 307 E HN 0.468 nan 8.360 nan 0.000 0.458 308 G N -0.281 108.687 108.800 0.279 0.000 2.418 308 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.217 308 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.217 308 G C 1.345 176.458 174.900 0.355 0.000 1.158 308 G CA 0.880 46.172 45.100 0.319 0.000 0.771 308 G HN 0.381 nan 8.290 nan 0.000 0.545 309 Y N 1.430 121.916 120.300 0.310 0.000 2.200 309 Y HA -0.041 4.508 4.550 -0.002 0.000 0.290 309 Y C 2.791 178.780 175.900 0.148 0.000 1.137 309 Y CA 2.056 60.300 58.100 0.240 0.000 1.163 309 Y CB 0.009 38.659 38.460 0.317 0.000 0.988 309 Y HN 0.362 nan 8.280 nan 0.000 0.518 310 E N -1.282 119.058 120.200 0.233 0.000 2.072 310 E HA -0.268 4.081 4.350 -0.001 0.000 0.191 310 E C 1.882 178.484 176.600 0.002 0.000 0.985 310 E CA 1.444 57.895 56.400 0.086 0.000 0.801 310 E CB -0.516 29.285 29.700 0.168 0.000 0.750 310 E HN 0.582 nan 8.360 nan 0.000 0.452 311 Y N 1.239 121.573 120.300 0.056 0.000 2.181 311 Y HA -0.227 4.322 4.550 -0.000 0.000 0.288 311 Y C 2.285 178.192 175.900 0.011 0.000 1.146 311 Y CA 1.437 59.604 58.100 0.111 0.000 1.164 311 Y CB -0.220 38.306 38.460 0.111 0.000 0.982 311 Y HN 0.010 nan 8.280 nan 0.000 0.515 312 A N -0.564 122.314 122.820 0.096 0.000 2.070 312 A HA -0.199 4.121 4.320 -0.001 0.000 0.220 312 A C 2.049 179.511 177.584 -0.204 0.000 1.159 312 A CA 1.743 53.757 52.037 -0.038 0.000 0.656 312 A CB -0.737 18.212 19.000 -0.085 0.000 0.800 312 A HN 0.557 nan 8.150 nan 0.000 0.453 313 D N -0.883 119.325 120.400 -0.321 0.000 2.117 313 D HA -0.155 4.485 4.640 -0.001 0.000 0.198 313 D C 1.525 177.618 176.300 -0.346 0.000 0.982 313 D CA 1.102 54.873 54.000 -0.381 0.000 0.828 313 D CB -0.229 40.298 40.800 -0.455 0.000 0.967 313 D HN 0.589 nan 8.370 nan 0.000 0.464 314 H N 0.168 119.108 119.070 -0.217 0.000 2.457 314 H HA -0.016 4.539 4.556 -0.001 0.000 0.294 314 H C 2.356 177.538 175.328 -0.243 0.000 1.064 314 H CA 0.460 56.361 56.048 -0.245 0.000 1.330 314 H CB 0.077 29.630 29.762 -0.349 0.000 1.395 314 H HN 0.253 nan 8.280 nan 0.000 0.541 315 L N -0.057 121.082 121.223 -0.141 0.000 2.068 315 L HA -0.068 4.271 4.340 -0.001 0.000 0.204 315 L C 2.617 179.370 176.870 -0.195 0.000 1.076 315 L CA 0.626 55.383 54.840 -0.139 0.000 0.753 315 L CB -0.288 41.725 42.059 -0.076 0.000 0.910 315 L HN 0.126 nan 8.230 nan 0.000 0.439 316 I N 0.381 120.832 120.570 -0.198 0.000 2.335 316 I HA -0.302 3.868 4.170 -0.001 0.000 0.251 316 I C 2.141 178.099 176.117 -0.264 0.000 1.129 316 I CA 1.434 62.581 61.300 -0.254 0.000 1.402 316 I CB 0.026 37.951 38.000 -0.125 0.000 1.069 316 I HN 0.354 nan 8.210 nan 0.000 0.424 317 E N 0.287 120.382 120.200 -0.176 0.000 2.418 317 E HA -0.190 4.159 4.350 -0.001 0.000 0.197 317 E C 1.359 177.869 176.600 -0.149 0.000 1.026 317 E CA 0.692 57.013 56.400 -0.131 0.000 0.862 317 E CB 0.083 29.734 29.700 -0.081 0.000 0.799 317 E HN 0.551 nan 8.360 nan 0.000 0.518 318 K N -0.323 119.960 120.400 -0.195 0.000 2.374 318 K HA 0.212 4.531 4.320 -0.001 0.000 0.202 318 K C 1.706 178.151 176.600 -0.259 0.000 1.040 318 K CA -0.065 56.115 56.287 -0.178 0.000 1.085 318 K CB 0.852 33.271 32.500 -0.134 0.000 0.873 318 K HN -0.135 nan 8.250 nan 0.000 0.539 319 S N 1.585 117.013 115.700 -0.453 0.000 2.368 319 S HA -0.111 4.358 4.470 -0.001 0.000 0.224 319 S C 1.721 175.984 174.600 -0.562 0.000 1.029 319 S CA 0.846 58.624 58.200 -0.703 0.000 0.988 319 S CB -0.114 62.230 63.200 -1.428 0.000 0.838 319 S HN 0.197 nan 8.310 nan 0.000 0.462 320 L N 2.725 123.709 121.223 -0.398 0.000 1.989 320 L HA -0.172 4.168 4.340 -0.001 0.000 0.211 320 L C 1.729 178.578 176.870 -0.034 0.000 1.071 320 L CA 1.964 56.801 54.840 -0.005 0.000 0.749 320 L CB -0.972 41.134 42.059 0.078 0.000 0.890 320 L HN 0.156 nan 8.230 nan 0.000 0.431 321 D N -0.457 119.900 120.400 -0.071 0.000 2.092 321 D HA -0.247 4.393 4.640 -0.001 0.000 0.193 321 D C 2.122 178.388 176.300 -0.058 0.000 0.994 321 D CA 1.579 55.549 54.000 -0.050 0.000 0.828 321 D CB -0.071 40.695 40.800 -0.055 0.000 0.963 321 D HN 0.213 nan 8.370 nan 0.000 0.450 322 K N 1.109 121.448 120.400 -0.101 0.000 2.044 322 K HA -0.167 4.153 4.320 -0.001 0.000 0.210 322 K C 2.073 178.619 176.600 -0.089 0.000 1.049 322 K CA 0.733 56.960 56.287 -0.099 0.000 0.927 322 K CB -0.801 31.611 32.500 -0.146 0.000 0.713 322 K HN 0.068 nan 8.250 nan 0.000 0.443 323 L N 1.646 122.816 121.223 -0.088 0.000 2.042 323 L HA -0.165 4.175 4.340 -0.001 0.000 0.210 323 L C 2.022 178.886 176.870 -0.011 0.000 1.076 323 L CA 2.063 56.874 54.840 -0.048 0.000 0.749 323 L CB -1.057 41.050 42.059 0.080 0.000 0.893 323 L HN 0.474 nan 8.230 nan 0.000 0.432 324 N N -0.075 118.626 118.700 0.002 0.000 2.120 324 N HA -0.229 4.510 4.740 -0.001 0.000 0.188 324 N C 1.578 177.098 175.510 0.017 0.000 1.024 324 N CA 1.741 54.799 53.050 0.014 0.000 0.852 324 N CB 0.010 38.503 38.487 0.010 0.000 1.003 324 N HN 0.713 nan 8.380 nan 0.000 0.424 325 E N 0.359 120.564 120.200 0.008 0.000 2.152 325 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 325 E C 2.242 178.869 176.600 0.044 0.000 0.983 325 E CA 0.581 56.993 56.400 0.020 0.000 0.818 325 E CB -0.269 29.438 29.700 0.012 0.000 0.758 325 E HN 0.438 nan 8.360 nan 0.000 0.467 326 I N 1.443 122.039 120.570 0.044 0.000 2.202 326 I HA -0.225 3.944 4.170 -0.001 0.000 0.242 326 I C 2.563 178.781 176.117 0.169 0.000 1.091 326 I CA 1.129 62.494 61.300 0.109 0.000 1.368 326 I CB -0.178 37.831 38.000 0.016 0.000 1.058 326 I HN 0.068 nan 8.210 nan 0.000 0.410 327 I N 0.613 121.264 120.570 0.134 0.000 2.546 327 I HA -0.218 3.951 4.170 -0.001 0.000 0.255 327 I C 2.650 178.801 176.117 0.058 0.000 1.163 327 I CA 1.311 62.695 61.300 0.140 0.000 1.457 327 I CB -0.222 37.847 38.000 0.115 0.000 1.092 327 I HN 0.334 nan 8.210 nan 0.000 0.434 328 S N 0.480 116.208 115.700 0.046 0.000 2.406 328 S HA -0.146 4.323 4.470 -0.001 0.000 0.228 328 S C 1.847 176.458 174.600 0.019 0.000 1.020 328 S CA 0.626 58.842 58.200 0.025 0.000 0.965 328 S CB -0.263 62.951 63.200 0.023 0.000 0.798 328 S HN 0.309 nan 8.310 nan 0.000 0.488 329 M N 1.598 121.219 119.600 0.035 0.000 2.556 329 M HA 0.352 4.831 4.480 -0.001 0.000 0.245 329 M C 0.216 176.518 176.300 0.003 0.000 1.128 329 M CA 0.427 55.745 55.300 0.031 0.000 1.069 329 M CB -0.224 32.411 32.600 0.060 0.000 1.469 329 M HN 0.414 nan 8.290 nan 0.000 0.494 330 N N 0.219 118.897 118.700 -0.036 0.000 2.725 330 N HA 0.445 5.185 4.740 -0.001 0.000 0.225 330 N C -0.672 174.680 175.510 -0.263 0.000 1.465 330 N CA 0.454 53.407 53.050 -0.162 0.000 0.830 330 N CB 0.268 38.611 38.487 -0.239 0.000 1.460 330 N HN 0.271 nan 8.380 nan 0.000 0.538 331 G N 0.282 109.006 108.800 -0.127 0.000 2.398 331 G HA2 0.148 4.108 3.960 -0.001 0.000 0.251 331 G HA3 0.148 4.108 3.960 -0.001 0.000 0.251 331 G C -2.176 172.705 174.900 -0.030 0.000 1.277 331 G CA -0.604 44.441 45.100 -0.092 0.000 0.927 331 G HN 0.212 nan 8.290 nan 0.000 0.477 332 D N 0.519 120.916 120.400 -0.005 0.000 2.440 332 D HA 0.444 5.084 4.640 -0.001 0.000 0.252 332 D C 1.768 178.076 176.300 0.013 0.000 1.180 332 D CA 0.123 54.125 54.000 0.003 0.000 0.894 332 D CB 1.305 42.107 40.800 0.003 0.000 1.111 332 D HN 0.844 nan 8.370 nan 0.000 0.544 333 V N 1.994 121.916 119.914 0.014 0.000 2.688 333 V HA -0.182 3.937 4.120 -0.001 0.000 0.256 333 V C 2.127 178.229 176.094 0.012 0.000 1.084 333 V CA 2.174 64.484 62.300 0.016 0.000 1.103 333 V CB -1.765 30.067 31.823 0.015 0.000 0.688 333 V HN 0.667 nan 8.190 nan 0.000 0.480 334 T N -2.091 112.469 114.554 0.009 0.000 2.881 334 T HA -0.175 4.174 4.350 -0.001 0.000 0.270 334 T C 1.823 176.527 174.700 0.007 0.000 1.068 334 T CA 1.638 63.742 62.100 0.007 0.000 1.131 334 T CB -0.468 68.404 68.868 0.006 0.000 0.871 334 T HN 0.552 nan 8.240 nan 0.000 0.479 335 K N -0.060 120.346 120.400 0.009 0.000 2.167 335 K HA 0.165 4.485 4.320 -0.001 0.000 0.203 335 K C 2.094 178.698 176.600 0.007 0.000 1.052 335 K CA 0.652 56.944 56.287 0.008 0.000 0.956 335 K CB -0.241 32.266 32.500 0.012 0.000 0.735 335 K HN 0.240 nan 8.250 nan 0.000 0.451 336 L N 1.935 123.165 121.223 0.011 0.000 2.072 336 L HA -0.128 4.211 4.340 -0.001 0.000 0.205 336 L C 1.802 178.677 176.870 0.007 0.000 1.079 336 L CA 1.760 56.607 54.840 0.010 0.000 0.752 336 L CB -0.167 41.905 42.059 0.020 0.000 0.906 336 L HN -0.035 nan 8.230 nan 0.000 0.436 337 K N -1.255 119.149 120.400 0.008 0.000 2.032 337 K HA -0.154 4.166 4.320 -0.001 0.000 0.209 337 K C 1.942 178.543 176.600 0.003 0.000 1.048 337 K CA 1.918 58.209 56.287 0.007 0.000 0.927 337 K CB -0.537 31.967 32.500 0.006 0.000 0.712 337 K HN 0.350 nan 8.250 nan 0.000 0.441 338 T N 2.040 116.595 114.554 0.002 0.000 2.665 338 T HA -0.139 4.211 4.350 -0.001 0.000 0.268 338 T C 1.858 176.555 174.700 -0.005 0.000 1.035 338 T CA 1.153 63.252 62.100 -0.001 0.000 1.151 338 T CB -0.115 68.753 68.868 -0.000 0.000 0.862 338 T HN 0.065 nan 8.240 nan 0.000 0.438 339 I N 0.982 121.548 120.570 -0.008 0.000 2.226 339 I HA -0.108 4.061 4.170 -0.001 0.000 0.245 339 I C 2.560 178.667 176.117 -0.016 0.000 1.100 339 I CA 0.987 62.276 61.300 -0.017 0.000 1.374 339 I CB -1.440 36.544 38.000 -0.026 0.000 1.057 339 I HN 0.131 nan 8.210 nan 0.000 0.413 340 V N 0.673 120.583 119.914 -0.008 0.000 2.233 340 V HA -0.271 3.849 4.120 -0.001 0.000 0.247 340 V C 2.691 178.783 176.094 -0.003 0.000 1.050 340 V CA 1.594 63.893 62.300 -0.002 0.000 1.010 340 V CB -0.682 31.146 31.823 0.008 0.000 0.637 340 V HN 0.168 nan 8.190 nan 0.000 0.444 341 V N -0.391 119.522 119.914 -0.002 0.000 2.231 341 V HA -0.353 3.767 4.120 -0.001 0.000 0.248 341 V C 2.305 178.397 176.094 -0.005 0.000 1.054 341 V CA 2.446 64.745 62.300 -0.002 0.000 1.015 341 V CB -0.748 31.074 31.823 -0.001 0.000 0.638 341 V HN 0.464 nan 8.190 nan 0.000 0.444 342 K N 0.217 120.612 120.400 -0.007 0.000 2.588 342 K HA -0.124 4.195 4.320 -0.001 0.000 0.196 342 K C 1.380 177.973 176.600 -0.013 0.000 1.044 342 K CA 1.302 57.583 56.287 -0.010 0.000 0.934 342 K CB -0.153 32.340 32.500 -0.012 0.000 0.773 342 K HN 0.651 nan 8.250 nan 0.000 0.489 343 S N -1.995 113.698 115.700 -0.012 0.000 2.733 343 S HA 0.164 4.633 4.470 -0.001 0.000 0.247 343 S C 0.159 174.754 174.600 -0.008 0.000 1.043 343 S CA -0.708 57.484 58.200 -0.014 0.000 1.066 343 S CB 0.954 64.140 63.200 -0.024 0.000 1.045 343 S HN 0.005 nan 8.310 nan 0.000 0.586 344 S N 0.000 115.698 115.700 -0.004 0.000 2.498 344 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 344 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 344 S CB 0.000 63.200 63.200 0.001 0.000 0.593 344 S HN 0.000 nan 8.310 nan 0.000 0.517