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 1imb_1_B DATA FIRST_RESID 5 DATA SEQUENCE WQECMDYAVT LARQAGEVVc EAIKNEMNVM LKSSPVDLVT ATDQKVEKML DATA SEQUENCE ISSIKEKYPS HSFIGEESVA AGEKSILTDN PTWIIDPIDG TTNFVHRFPF DATA SEQUENCE VAVSIGFAVN KKIEFGVVYS cVEGKMYTAR KGKGAFCNGQ KLQVSQQEDI DATA SEQUENCE TKSLLVTELG SSRTPETVRM VLSNMEKLFC IPVHGIRSVG TAAVNMCLVA DATA SEQUENCE TGGADAYYEM GIHCWDVAGA GIIVTEAGGV LMDVTGGPFD LMSRRVIAAN DATA SEQUENCE NRILAERIAK EIQVIPLQRD DED 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.453 176.519 -0.111 0.000 1.175 5 W CA 0.000 57.341 57.345 -0.007 0.000 1.226 5 W CB 0.000 29.535 29.460 0.125 0.000 1.126 6 Q N 1.927 121.778 119.800 0.085 0.000 2.167 6 Q HA -0.157 4.183 4.340 -0.001 0.000 0.202 6 Q C 1.819 177.799 176.000 -0.033 0.000 0.970 6 Q CA 2.395 58.182 55.803 -0.026 0.000 0.855 6 Q CB -0.053 28.675 28.738 -0.017 0.000 0.911 6 Q HN 0.462 nan 8.270 nan 0.000 0.438 7 E N -1.239 118.985 120.200 0.041 0.000 2.031 7 E HA -0.185 4.165 4.350 -0.001 0.000 0.193 7 E C 1.919 178.631 176.600 0.187 0.000 0.994 7 E CA 1.496 57.959 56.400 0.104 0.000 0.800 7 E CB -0.239 29.544 29.700 0.139 0.000 0.752 7 E HN 0.468 nan 8.360 nan 0.000 0.447 8 C N 0.691 120.101 119.300 0.183 0.000 2.401 8 C HA -0.193 4.266 4.460 -0.001 0.000 0.276 8 C C 2.750 177.787 174.990 0.078 0.000 1.233 8 C CA 1.099 60.238 59.018 0.201 0.000 1.753 8 C CB -0.845 26.833 27.740 -0.102 0.000 2.029 8 C HN 0.598 nan 8.230 nan 0.000 0.478 9 M N 0.523 119.859 119.600 -0.439 0.000 2.099 9 M HA -0.129 4.351 4.480 -0.001 0.000 0.262 9 M C 1.797 177.938 176.300 -0.265 0.000 1.067 9 M CA 1.819 56.595 55.300 -0.873 0.000 1.124 9 M CB -0.466 31.465 32.600 -1.116 0.000 1.353 9 M HN 0.348 nan 8.290 nan 0.000 0.410 10 D N -0.424 119.915 120.400 -0.102 0.000 2.123 10 D HA -0.216 4.423 4.640 -0.001 0.000 0.196 10 D C 1.702 178.072 176.300 0.116 0.000 0.992 10 D CA 1.305 55.307 54.000 0.002 0.000 0.833 10 D CB -0.632 40.183 40.800 0.025 0.000 0.954 10 D HN 0.412 nan 8.370 nan 0.000 0.455 11 Y N 1.673 122.011 120.300 0.063 0.000 2.181 11 Y HA -0.162 4.388 4.550 -0.001 0.000 0.288 11 Y C 2.277 178.261 175.900 0.141 0.000 1.146 11 Y CA 1.170 59.346 58.100 0.127 0.000 1.164 11 Y CB -0.618 37.997 38.460 0.258 0.000 0.982 11 Y HN -0.050 nan 8.280 nan 0.000 0.515 12 A N -0.874 122.042 122.820 0.160 0.000 1.902 12 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 12 A C 2.389 180.002 177.584 0.048 0.000 1.181 12 A CA 2.004 54.142 52.037 0.167 0.000 0.623 12 A CB -1.271 17.986 19.000 0.430 0.000 0.818 12 A HN 0.282 nan 8.150 nan 0.000 0.443 13 V N -0.397 119.526 119.914 0.014 0.000 2.490 13 V HA -0.204 3.915 4.120 -0.001 0.000 0.250 13 V C 2.678 178.724 176.094 -0.079 0.000 1.061 13 V CA 2.368 64.654 62.300 -0.023 0.000 1.064 13 V CB -1.144 30.657 31.823 -0.036 0.000 0.670 13 V HN 0.598 nan 8.190 nan 0.000 0.461 14 T N 0.194 114.703 114.554 -0.075 0.000 2.737 14 T HA -0.096 4.254 4.350 -0.001 0.000 0.265 14 T C 1.865 176.483 174.700 -0.137 0.000 1.038 14 T CA 1.200 63.245 62.100 -0.093 0.000 1.144 14 T CB -0.243 68.607 68.868 -0.030 0.000 0.866 14 T HN 0.166 nan 8.240 nan 0.000 0.434 15 L N 1.267 122.364 121.223 -0.210 0.000 2.046 15 L HA 0.048 4.387 4.340 -0.001 0.000 0.208 15 L C 2.745 179.566 176.870 -0.082 0.000 1.077 15 L CA 1.538 56.264 54.840 -0.191 0.000 0.747 15 L CB -1.291 40.601 42.059 -0.279 0.000 0.896 15 L HN 0.230 nan 8.230 nan 0.000 0.432 16 A N -0.982 121.809 122.820 -0.048 0.000 1.933 16 A HA -0.235 4.084 4.320 -0.001 0.000 0.218 16 A C 2.524 180.074 177.584 -0.056 0.000 1.175 16 A CA 1.682 53.731 52.037 0.020 0.000 0.628 16 A CB -0.502 18.538 19.000 0.067 0.000 0.814 16 A HN 0.357 nan 8.150 nan 0.000 0.444 17 R N -0.730 119.622 120.500 -0.247 0.000 2.081 17 R HA -0.165 4.174 4.340 -0.001 0.000 0.235 17 R C 2.417 178.659 176.300 -0.096 0.000 1.131 17 R CA 1.868 57.736 56.100 -0.386 0.000 0.960 17 R CB -0.299 29.809 30.300 -0.321 0.000 0.856 17 R HN 0.679 nan 8.270 nan 0.000 0.436 18 Q N -0.688 119.078 119.800 -0.057 0.000 2.050 18 Q HA -0.131 4.208 4.340 -0.001 0.000 0.202 18 Q C 2.019 178.038 176.000 0.032 0.000 0.980 18 Q CA 1.889 57.686 55.803 -0.010 0.000 0.840 18 Q CB -0.084 28.635 28.738 -0.032 0.000 0.898 18 Q HN 0.471 nan 8.270 nan 0.000 0.424 19 A N 0.063 122.907 122.820 0.039 0.000 1.930 19 A HA -0.070 4.249 4.320 -0.001 0.000 0.217 19 A C 2.183 179.835 177.584 0.113 0.000 1.175 19 A CA 1.442 53.512 52.037 0.055 0.000 0.627 19 A CB -1.013 18.012 19.000 0.043 0.000 0.815 19 A HN 0.529 nan 8.150 nan 0.000 0.443 20 G N -0.412 108.527 108.800 0.232 0.000 2.418 20 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.217 20 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.217 20 G C 1.425 176.463 174.900 0.230 0.000 1.158 20 G CA 0.973 46.278 45.100 0.342 0.000 0.771 20 G HN 0.631 nan 8.290 nan 0.000 0.545 21 E N -0.132 120.188 120.200 0.200 0.000 2.058 21 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 21 E C 2.788 179.442 176.600 0.090 0.000 0.997 21 E CA 1.267 57.742 56.400 0.125 0.000 0.801 21 E CB -0.183 29.567 29.700 0.082 0.000 0.746 21 E HN 0.315 nan 8.360 nan 0.000 0.450 22 V N 0.891 120.849 119.914 0.075 0.000 2.295 22 V HA -0.242 3.878 4.120 -0.001 0.000 0.246 22 V C 2.419 178.565 176.094 0.086 0.000 1.049 22 V CA 1.401 63.738 62.300 0.062 0.000 1.024 22 V CB -0.447 31.398 31.823 0.037 0.000 0.648 22 V HN 0.129 nan 8.190 nan 0.000 0.447 23 V N -1.294 118.670 119.914 0.083 0.000 2.332 23 V HA -0.300 3.819 4.120 -0.001 0.000 0.248 23 V C 2.394 178.616 176.094 0.213 0.000 1.055 23 V CA 2.327 64.696 62.300 0.114 0.000 1.038 23 V CB -0.633 31.206 31.823 0.027 0.000 0.651 23 V HN 0.657 nan 8.190 nan 0.000 0.450 24 c N -0.670 118.007 118.600 0.128 0.000 2.514 24 c HA -0.004 4.565 4.570 -0.001 0.000 0.271 24 c C 2.624 176.758 174.090 0.072 0.000 1.399 24 c CA 0.709 57.095 56.329 0.095 0.000 1.765 24 c CB -0.717 41.822 42.510 0.049 0.000 1.893 24 c HN 0.687 nan 8.230 nan 0.000 0.531 25 E N 1.230 121.476 120.200 0.077 0.000 2.051 25 E HA -0.086 4.263 4.350 -0.001 0.000 0.189 25 E C 2.223 178.856 176.600 0.056 0.000 0.979 25 E CA 1.099 57.531 56.400 0.053 0.000 0.803 25 E CB -0.143 29.585 29.700 0.046 0.000 0.761 25 E HN 0.519 nan 8.360 nan 0.000 0.451 26 A N 1.346 124.232 122.820 0.109 0.000 2.024 26 A HA -0.163 4.156 4.320 -0.001 0.000 0.220 26 A C 2.187 179.777 177.584 0.011 0.000 1.164 26 A CA 1.042 53.155 52.037 0.126 0.000 0.643 26 A CB -0.668 18.500 19.000 0.278 0.000 0.806 26 A HN 0.515 nan 8.150 nan 0.000 0.451 27 I N -0.377 120.196 120.570 0.005 0.000 2.756 27 I HA -0.194 3.976 4.170 -0.001 0.000 0.262 27 I C 1.965 177.956 176.117 -0.209 0.000 1.225 27 I CA 1.710 62.857 61.300 -0.256 0.000 1.472 27 I CB -0.062 37.882 38.000 -0.094 0.000 1.094 27 I HN 0.527 nan 8.210 nan 0.000 0.454 28 K N -0.869 119.467 120.400 -0.106 0.000 2.358 28 K HA 0.182 4.502 4.320 -0.001 0.000 0.197 28 K C 0.241 176.795 176.600 -0.077 0.000 1.025 28 K CA -0.261 55.974 56.287 -0.086 0.000 1.104 28 K CB -0.020 32.449 32.500 -0.051 0.000 0.855 28 K HN 0.287 nan 8.250 nan 0.000 0.531 29 N N 1.791 120.444 118.700 -0.078 0.000 2.478 29 N HA 0.025 4.764 4.740 -0.001 0.000 0.275 29 N C -1.025 174.439 175.510 -0.077 0.000 1.221 29 N CA -0.941 52.075 53.050 -0.057 0.000 0.979 29 N CB 0.939 39.411 38.487 -0.025 0.000 1.202 29 N HN 0.207 nan 8.380 nan 0.000 0.564 30 E N 1.014 121.183 120.200 -0.053 0.000 2.373 30 E HA 0.145 4.494 4.350 -0.001 0.000 0.267 30 E C -1.057 175.517 176.600 -0.044 0.000 1.032 30 E CA 0.152 56.520 56.400 -0.054 0.000 0.889 30 E CB 0.723 30.401 29.700 -0.037 0.000 0.984 30 E HN 0.360 nan 8.360 nan 0.000 0.425 31 M N 2.684 122.253 119.600 -0.051 0.000 2.602 31 M HA 0.313 4.793 4.480 -0.001 0.000 0.312 31 M C -0.766 175.530 176.300 -0.006 0.000 1.181 31 M CA -1.017 54.270 55.300 -0.022 0.000 0.910 31 M CB 2.158 34.728 32.600 -0.049 0.000 1.723 31 M HN 0.407 nan 8.290 nan 0.000 0.459 32 N N 1.861 120.573 118.700 0.019 0.000 2.462 32 N HA 0.307 5.046 4.740 -0.001 0.000 0.242 32 N C -1.368 174.160 175.510 0.030 0.000 1.010 32 N CA -0.131 52.929 53.050 0.017 0.000 0.939 32 N CB 1.161 39.658 38.487 0.017 0.000 1.127 32 N HN 0.310 nan 8.380 nan 0.000 0.509 33 V N 4.174 124.099 119.914 0.018 0.000 2.348 33 V HA 0.378 4.497 4.120 -0.001 0.000 0.270 33 V C 0.521 176.628 176.094 0.022 0.000 1.037 33 V CA -0.331 61.985 62.300 0.027 0.000 0.872 33 V CB 0.447 32.276 31.823 0.009 0.000 1.002 33 V HN 0.510 nan 8.190 nan 0.000 0.464 34 M N 4.855 124.470 119.600 0.026 0.000 2.811 34 M HA 0.647 5.126 4.480 -0.001 0.000 0.303 34 M C -1.217 175.096 176.300 0.022 0.000 1.227 34 M CA -0.910 54.401 55.300 0.018 0.000 0.874 34 M CB 1.696 34.303 32.600 0.012 0.000 1.681 34 M HN 0.275 nan 8.290 nan 0.000 0.500 35 L N 1.139 122.373 121.223 0.018 0.000 2.329 35 L HA 0.471 4.810 4.340 -0.001 0.000 0.279 35 L C 0.359 177.239 176.870 0.018 0.000 1.014 35 L CA -0.025 54.828 54.840 0.022 0.000 0.814 35 L CB 1.377 43.448 42.059 0.021 0.000 1.257 35 L HN 0.633 nan 8.230 nan 0.000 0.424 36 K N 0.721 121.134 120.400 0.022 0.000 3.590 36 K HA 0.183 4.502 4.320 -0.001 0.000 0.170 36 K C 1.388 178.003 176.600 0.024 0.000 1.138 36 K CA 0.877 57.175 56.287 0.018 0.000 1.560 36 K CB -0.128 32.383 32.500 0.018 0.000 2.149 36 K HN 0.645 nan 8.250 nan 0.000 0.487 37 S N 0.425 116.146 115.700 0.035 0.000 2.562 37 S HA 0.005 4.474 4.470 -0.001 0.000 0.221 37 S C 0.688 175.309 174.600 0.035 0.000 0.975 37 S CA 0.265 58.487 58.200 0.037 0.000 0.918 37 S CB -0.185 63.045 63.200 0.051 0.000 0.772 37 S HN 0.425 nan 8.310 nan 0.000 0.531 38 S N -0.577 115.145 115.700 0.036 0.000 2.636 38 S HA 0.492 4.961 4.470 -0.001 0.000 0.266 38 S C -3.147 171.472 174.600 0.033 0.000 1.147 38 S CA -0.961 57.258 58.200 0.032 0.000 0.815 38 S CB 0.678 63.898 63.200 0.034 0.000 1.119 38 S HN -0.049 nan 8.310 nan 0.000 0.470 39 P HA 0.059 nan 4.420 nan 0.000 0.230 39 P C 1.179 178.503 177.300 0.039 0.000 1.158 39 P CA 1.123 64.242 63.100 0.031 0.000 0.769 39 P CB -0.102 31.613 31.700 0.025 0.000 0.807 40 V N -5.412 114.526 119.914 0.040 0.000 3.528 40 V HA 0.295 4.414 4.120 -0.001 0.000 0.294 40 V C 0.259 176.388 176.094 0.057 0.000 1.404 40 V CA -0.067 62.262 62.300 0.047 0.000 1.065 40 V CB -0.391 31.453 31.823 0.036 0.000 0.904 40 V HN -0.144 nan 8.190 nan 0.000 0.435 41 D N 1.788 122.221 120.400 0.056 0.000 2.443 41 D HA 0.526 5.166 4.640 -0.001 0.000 0.221 41 D C -0.293 176.041 176.300 0.057 0.000 1.097 41 D CA -0.061 53.977 54.000 0.064 0.000 0.865 41 D CB 0.566 41.406 40.800 0.066 0.000 1.034 41 D HN 0.455 nan 8.370 nan 0.000 0.511 42 L N 2.410 123.672 121.223 0.065 0.000 2.332 42 L HA 0.793 5.132 4.340 -0.001 0.000 0.269 42 L C -0.346 176.554 176.870 0.049 0.000 1.016 42 L CA -1.331 53.545 54.840 0.060 0.000 0.809 42 L CB 1.909 44.016 42.059 0.080 0.000 1.280 42 L HN 0.101 nan 8.230 nan 0.000 0.447 43 V N -0.035 119.903 119.914 0.040 0.000 3.000 43 V HA 0.556 4.675 4.120 -0.001 0.000 0.300 43 V C -0.491 175.626 176.094 0.037 0.000 1.251 43 V CA -0.081 62.231 62.300 0.020 0.000 0.972 43 V CB 2.576 34.391 31.823 -0.012 0.000 1.065 43 V HN 0.985 nan 8.190 nan 0.000 0.431 44 T N 2.979 117.560 114.554 0.045 0.000 2.938 44 T HA 0.759 5.108 4.350 -0.001 0.000 0.285 44 T C 1.200 175.919 174.700 0.032 0.000 1.028 44 T CA 0.034 62.181 62.100 0.080 0.000 1.005 44 T CB 1.825 70.824 68.868 0.219 0.000 1.157 44 T HN 1.470 nan 8.240 nan 0.000 0.550 45 A N 0.462 123.308 122.820 0.044 0.000 1.972 45 A HA 0.033 4.353 4.320 -0.001 0.000 0.219 45 A C 2.286 179.872 177.584 0.003 0.000 1.169 45 A CA 2.004 54.051 52.037 0.017 0.000 0.635 45 A CB -1.714 17.300 19.000 0.024 0.000 0.810 45 A HN 0.916 nan 8.150 nan 0.000 0.446 46 T N 0.224 114.794 114.554 0.025 0.000 2.867 46 T HA -0.106 4.243 4.350 -0.001 0.000 0.268 46 T C 1.309 175.933 174.700 -0.127 0.000 1.057 46 T CA 1.647 63.729 62.100 -0.030 0.000 1.136 46 T CB -0.426 68.452 68.868 0.016 0.000 0.874 46 T HN 0.604 nan 8.240 nan 0.000 0.466 47 D N 1.246 121.553 120.400 -0.155 0.000 2.117 47 D HA -0.088 4.551 4.640 -0.001 0.000 0.197 47 D C 2.439 178.665 176.300 -0.122 0.000 0.987 47 D CA 1.011 54.910 54.000 -0.168 0.000 0.829 47 D CB -0.113 40.600 40.800 -0.145 0.000 0.961 47 D HN 0.450 nan 8.370 nan 0.000 0.460 48 Q N 0.039 119.784 119.800 -0.091 0.000 2.049 48 Q HA -0.151 4.189 4.340 -0.001 0.000 0.198 48 Q C 2.089 178.043 176.000 -0.075 0.000 0.971 48 Q CA 1.288 57.041 55.803 -0.083 0.000 0.833 48 Q CB -0.118 28.582 28.738 -0.062 0.000 0.896 48 Q HN 0.280 nan 8.270 nan 0.000 0.434 49 K N 0.120 120.484 120.400 -0.060 0.000 2.155 49 K HA -0.037 4.282 4.320 -0.001 0.000 0.203 49 K C 1.803 178.369 176.600 -0.057 0.000 1.052 49 K CA 1.087 57.343 56.287 -0.051 0.000 0.948 49 K CB -0.326 32.155 32.500 -0.032 0.000 0.728 49 K HN -0.079 nan 8.250 nan 0.000 0.448 50 V N 1.838 121.714 119.914 -0.064 0.000 2.358 50 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 50 V C 2.533 178.587 176.094 -0.067 0.000 1.047 50 V CA 2.195 64.459 62.300 -0.060 0.000 1.035 50 V CB -0.467 31.316 31.823 -0.067 0.000 0.658 50 V HN 0.545 nan 8.190 nan 0.000 0.452 51 E N 0.089 120.238 120.200 -0.084 0.000 2.072 51 E HA -0.264 4.086 4.350 -0.001 0.000 0.191 51 E C 2.234 178.771 176.600 -0.106 0.000 0.985 51 E CA 1.305 57.650 56.400 -0.091 0.000 0.801 51 E CB -0.015 29.616 29.700 -0.116 0.000 0.750 51 E HN 0.512 nan 8.360 nan 0.000 0.452 52 K N 0.391 120.730 120.400 -0.102 0.000 2.032 52 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 52 K C 2.206 178.742 176.600 -0.107 0.000 1.048 52 K CA 1.925 58.147 56.287 -0.108 0.000 0.927 52 K CB -0.223 32.226 32.500 -0.085 0.000 0.712 52 K HN 0.235 nan 8.250 nan 0.000 0.441 53 M N 0.622 120.172 119.600 -0.083 0.000 2.065 53 M HA -0.231 4.248 4.480 -0.001 0.000 0.259 53 M C 1.812 178.058 176.300 -0.090 0.000 1.069 53 M CA 1.803 57.059 55.300 -0.073 0.000 1.110 53 M CB -0.213 32.356 32.600 -0.053 0.000 1.328 53 M HN 0.161 nan 8.290 nan 0.000 0.405 54 L N 0.141 121.310 121.223 -0.090 0.000 2.017 54 L HA -0.219 4.120 4.340 -0.001 0.000 0.208 54 L C 2.510 179.294 176.870 -0.143 0.000 1.073 54 L CA 1.259 56.043 54.840 -0.094 0.000 0.745 54 L CB -0.607 41.424 42.059 -0.046 0.000 0.894 54 L HN 0.367 nan 8.230 nan 0.000 0.432 55 I N -0.407 120.037 120.570 -0.211 0.000 2.252 55 I HA -0.253 3.916 4.170 -0.001 0.000 0.245 55 I C 2.690 178.546 176.117 -0.435 0.000 1.102 55 I CA 1.536 62.559 61.300 -0.461 0.000 1.385 55 I CB -0.143 37.527 38.000 -0.550 0.000 1.064 55 I HN 0.344 nan 8.210 nan 0.000 0.414 56 S N -0.863 114.684 115.700 -0.254 0.000 2.436 56 S HA -0.062 4.408 4.470 -0.001 0.000 0.228 56 S C 2.017 176.558 174.600 -0.098 0.000 1.014 56 S CA 0.933 59.029 58.200 -0.173 0.000 0.950 56 S CB -0.165 62.961 63.200 -0.124 0.000 0.784 56 S HN 0.259 nan 8.310 nan 0.000 0.504 57 S N 2.014 117.669 115.700 -0.076 0.000 2.368 57 S HA 0.157 4.626 4.470 -0.001 0.000 0.224 57 S C 1.750 176.398 174.600 0.080 0.000 1.029 57 S CA 1.259 59.462 58.200 0.004 0.000 0.988 57 S CB -0.438 62.756 63.200 -0.011 0.000 0.838 57 S HN 0.526 nan 8.310 nan 0.000 0.462 58 I N 1.167 121.757 120.570 0.032 0.000 2.286 58 I HA -0.130 4.039 4.170 -0.001 0.000 0.245 58 I C 2.486 178.716 176.117 0.188 0.000 1.104 58 I CA 0.979 62.350 61.300 0.118 0.000 1.397 58 I CB -0.252 37.643 38.000 -0.175 0.000 1.072 58 I HN 0.160 nan 8.210 nan 0.000 0.417 59 K N 0.725 121.214 120.400 0.149 0.000 2.113 59 K HA -0.251 4.068 4.320 -0.001 0.000 0.208 59 K C 2.021 178.655 176.600 0.057 0.000 1.047 59 K CA 1.624 58.014 56.287 0.171 0.000 0.928 59 K CB -0.118 32.381 32.500 -0.001 0.000 0.716 59 K HN 0.370 nan 8.250 nan 0.000 0.446 60 E N 0.454 120.648 120.200 -0.010 0.000 2.038 60 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 60 E C 1.904 178.410 176.600 -0.157 0.000 1.000 60 E CA 1.465 57.827 56.400 -0.064 0.000 0.803 60 E CB 0.146 29.810 29.700 -0.060 0.000 0.750 60 E HN 0.187 nan 8.360 nan 0.000 0.448 61 K N -0.707 119.516 120.400 -0.295 0.000 2.228 61 K HA -0.071 4.249 4.320 -0.001 0.000 0.202 61 K C -0.036 176.138 176.600 -0.711 0.000 1.051 61 K CA 0.688 56.568 56.287 -0.678 0.000 0.960 61 K CB 0.305 32.063 32.500 -1.235 0.000 0.743 61 K HN 0.143 nan 8.250 nan 0.000 0.458 62 Y N -0.608 119.644 120.300 -0.080 0.000 2.490 62 Y HA 0.241 4.790 4.550 -0.001 0.000 0.346 62 Y C -2.297 173.529 175.900 -0.123 0.000 1.023 62 Y CA -2.446 55.519 58.100 -0.226 0.000 1.142 62 Y CB 1.046 39.223 38.460 -0.471 0.000 1.126 62 Y HN -0.001 nan 8.280 nan 0.000 0.647 63 P HA -0.092 nan 4.420 nan 0.000 0.226 63 P C 1.231 178.642 177.300 0.185 0.000 1.153 63 P CA 1.388 64.569 63.100 0.135 0.000 0.777 63 P CB 0.384 32.130 31.700 0.077 0.000 0.794 64 S N -2.996 112.819 115.700 0.192 0.000 2.528 64 S HA 0.009 4.479 4.470 -0.001 0.000 0.219 64 S C 0.764 175.568 174.600 0.340 0.000 0.985 64 S CA -0.114 58.233 58.200 0.245 0.000 0.914 64 S CB -1.094 62.257 63.200 0.252 0.000 0.776 64 S HN 0.297 nan 8.310 nan 0.000 0.526 65 H N 1.624 120.818 119.070 0.206 0.000 2.690 65 H HA 0.392 4.948 4.556 -0.001 0.000 0.365 65 H C -0.018 175.258 175.328 -0.086 0.000 1.142 65 H CA -0.409 55.700 56.048 0.102 0.000 1.417 65 H CB 0.679 30.606 29.762 0.274 0.000 1.446 65 H HN 0.179 nan 8.280 nan 0.000 0.599 66 S N 1.349 117.009 115.700 -0.067 0.000 2.654 66 S HA 0.398 4.868 4.470 -0.001 0.000 0.283 66 S C -0.843 173.513 174.600 -0.407 0.000 1.180 66 S CA -0.675 57.451 58.200 -0.122 0.000 1.021 66 S CB 0.684 63.857 63.200 -0.045 0.000 1.018 66 S HN 0.313 nan 8.310 nan 0.000 0.532 67 F N 0.743 120.803 119.950 0.184 0.000 2.556 67 F HA 0.575 5.102 4.527 -0.001 0.000 0.314 67 F C -0.293 175.581 175.800 0.124 0.000 1.106 67 F CA -0.740 57.370 58.000 0.184 0.000 0.911 67 F CB 1.142 40.221 39.000 0.131 0.000 1.190 67 F HN 0.276 nan 8.300 nan 0.000 0.448 68 I N 2.375 123.113 120.570 0.279 0.000 2.410 68 I HA 0.667 4.837 4.170 -0.001 0.000 0.286 68 I C 0.022 176.271 176.117 0.220 0.000 1.009 68 I CA -0.446 60.994 61.300 0.233 0.000 1.111 68 I CB 1.699 39.835 38.000 0.226 0.000 1.262 68 I HN 0.731 nan 8.210 nan 0.000 0.443 69 G N 3.435 112.286 108.800 0.084 0.000 2.563 69 G HA2 0.315 4.275 3.960 -0.001 0.000 0.302 69 G HA3 0.315 4.275 3.960 -0.001 0.000 0.302 69 G C 0.150 174.779 174.900 -0.452 0.000 1.301 69 G CA -0.343 44.705 45.100 -0.088 0.000 0.965 69 G HN 0.702 nan 8.290 nan 0.000 0.480 70 E N 0.030 119.713 120.200 -0.861 0.000 2.031 70 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 70 E C 1.644 177.801 176.600 -0.738 0.000 0.994 70 E CA 1.359 56.862 56.400 -1.495 0.000 0.800 70 E CB 0.137 28.982 29.700 -1.425 0.000 0.752 70 E HN 0.421 nan 8.360 nan 0.000 0.447 71 E N 0.231 120.165 120.200 -0.444 0.000 2.285 71 E HA -0.045 4.304 4.350 -0.001 0.000 0.194 71 E C 2.151 178.629 176.600 -0.203 0.000 0.997 71 E CA 0.595 56.834 56.400 -0.269 0.000 0.845 71 E CB 0.008 29.591 29.700 -0.194 0.000 0.782 71 E HN 0.157 nan 8.360 nan 0.000 0.491 72 S N 0.528 116.108 115.700 -0.201 0.000 2.371 72 S HA -0.067 4.403 4.470 -0.001 0.000 0.224 72 S C 2.209 176.748 174.600 -0.102 0.000 1.029 72 S CA 0.768 58.894 58.200 -0.123 0.000 0.978 72 S CB -0.134 63.016 63.200 -0.084 0.000 0.833 72 S HN 0.060 nan 8.310 nan 0.000 0.466 73 V N 2.152 121.979 119.914 -0.145 0.000 2.515 73 V HA -0.148 3.971 4.120 -0.001 0.000 0.250 73 V C 2.582 178.633 176.094 -0.071 0.000 1.058 73 V CA 1.503 63.761 62.300 -0.071 0.000 1.064 73 V CB -1.133 30.669 31.823 -0.034 0.000 0.675 73 V HN 0.530 nan 8.190 nan 0.000 0.461 74 A N 0.041 122.778 122.820 -0.137 0.000 1.969 74 A HA -0.032 4.288 4.320 -0.001 0.000 0.218 74 A C 2.266 179.816 177.584 -0.058 0.000 1.169 74 A CA 1.712 53.694 52.037 -0.092 0.000 0.635 74 A CB -0.515 18.411 19.000 -0.124 0.000 0.810 74 A HN 0.575 nan 8.150 nan 0.000 0.445 75 A N -2.175 120.607 122.820 -0.065 0.000 2.235 75 A HA 0.414 4.733 4.320 -0.001 0.000 0.208 75 A C 1.688 179.257 177.584 -0.025 0.000 1.172 75 A CA 1.379 53.389 52.037 -0.044 0.000 0.786 75 A CB -0.613 18.355 19.000 -0.053 0.000 0.804 75 A HN 1.731 nan 8.150 nan 0.000 0.479 76 G N -1.272 107.517 108.800 -0.017 0.000 2.296 76 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.188 76 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.188 76 G C -0.080 174.826 174.900 0.010 0.000 1.000 76 G CA -0.038 45.062 45.100 -0.001 0.000 0.672 76 G HN 0.377 nan 8.290 nan 0.000 0.483 77 E N 0.938 121.142 120.200 0.007 0.000 2.408 77 E HA 0.383 4.733 4.350 -0.001 0.000 0.259 77 E C 0.128 176.755 176.600 0.045 0.000 1.110 77 E CA 0.145 56.561 56.400 0.027 0.000 0.929 77 E CB 0.946 30.663 29.700 0.027 0.000 0.971 77 E HN 0.207 nan 8.360 nan 0.000 0.438 78 K N 0.495 120.930 120.400 0.059 0.000 2.156 78 K HA 0.294 4.613 4.320 -0.001 0.000 0.250 78 K C -0.704 175.954 176.600 0.095 0.000 0.955 78 K CA -0.609 55.720 56.287 0.071 0.000 0.855 78 K CB 1.329 33.861 32.500 0.054 0.000 1.101 78 K HN 0.337 nan 8.250 nan 0.000 0.434 79 S N 2.834 118.602 115.700 0.114 0.000 2.921 79 S HA 0.314 4.783 4.470 -0.001 0.000 0.244 79 S C -0.023 174.622 174.600 0.075 0.000 1.291 79 S CA -0.691 57.590 58.200 0.135 0.000 1.010 79 S CB -0.383 62.940 63.200 0.205 0.000 1.255 79 S HN 0.394 nan 8.310 nan 0.000 0.492 80 I N 3.102 123.705 120.570 0.054 0.000 2.382 80 I HA 0.404 4.574 4.170 -0.001 0.000 0.285 80 I C -0.882 175.236 176.117 0.003 0.000 1.007 80 I CA -1.097 60.216 61.300 0.022 0.000 1.142 80 I CB 1.357 39.369 38.000 0.020 0.000 1.289 80 I HN 0.468 nan 8.210 nan 0.000 0.453 81 L N 8.910 130.120 121.223 -0.022 0.000 2.278 81 L HA 0.557 4.896 4.340 -0.001 0.000 0.287 81 L C 0.451 177.281 176.870 -0.068 0.000 1.072 81 L CA 0.428 55.235 54.840 -0.055 0.000 0.819 81 L CB 0.581 42.595 42.059 -0.076 0.000 1.176 81 L HN 0.795 nan 8.230 nan 0.000 0.435 82 T N -0.297 114.211 114.554 -0.078 0.000 2.844 82 T HA 0.366 4.716 4.350 -0.001 0.000 0.274 82 T C 0.618 175.250 174.700 -0.112 0.000 0.991 82 T CA -0.512 61.543 62.100 -0.075 0.000 0.983 82 T CB 0.760 69.598 68.868 -0.050 0.000 1.310 82 T HN 0.495 nan 8.240 nan 0.000 0.596 83 D N 0.187 120.530 120.400 -0.095 0.000 2.317 83 D HA 0.061 4.701 4.640 -0.001 0.000 0.211 83 D C 0.636 176.845 176.300 -0.152 0.000 0.966 83 D CA 0.487 54.419 54.000 -0.112 0.000 0.876 83 D CB -0.405 40.354 40.800 -0.068 0.000 0.927 83 D HN 0.517 nan 8.370 nan 0.000 0.519 84 N N 1.175 119.792 118.700 -0.139 0.000 2.479 84 N HA 0.032 4.771 4.740 -0.001 0.000 0.257 84 N C -2.641 172.665 175.510 -0.340 0.000 1.232 84 N CA -1.121 51.832 53.050 -0.161 0.000 0.920 84 N CB 0.738 39.175 38.487 -0.083 0.000 1.105 84 N HN -0.232 nan 8.380 nan 0.000 0.444 85 P HA 0.005 nan 4.420 nan 0.000 0.256 85 P C -1.209 175.631 177.300 -0.767 0.000 1.173 85 P CA 0.585 63.123 63.100 -0.937 0.000 0.768 85 P CB 0.315 31.388 31.700 -1.046 0.000 0.758 86 T N 4.069 118.076 114.554 -0.912 0.000 2.841 86 T HA 0.329 4.678 4.350 -0.001 0.000 0.285 86 T C -0.947 173.426 174.700 -0.545 0.000 0.991 86 T CA -0.376 61.415 62.100 -0.515 0.000 0.966 86 T CB 0.507 69.175 68.868 -0.332 0.000 0.962 86 T HN 0.170 nan 8.240 nan 0.000 0.438 87 W N 3.256 124.379 121.300 -0.294 0.000 2.338 87 W HA 0.622 5.282 4.660 -0.001 0.000 0.307 87 W C -0.189 176.348 176.519 0.031 0.000 1.167 87 W CA -0.944 56.371 57.345 -0.049 0.000 1.208 87 W CB 0.263 29.786 29.460 0.105 0.000 1.228 87 W HN 0.422 nan 8.180 nan 0.000 0.499 88 I N 5.651 126.358 120.570 0.229 0.000 2.382 88 I HA 0.338 4.508 4.170 -0.001 0.000 0.285 88 I C -0.351 175.928 176.117 0.270 0.000 1.007 88 I CA -0.632 60.802 61.300 0.224 0.000 1.142 88 I CB 0.499 38.579 38.000 0.134 0.000 1.289 88 I HN 0.202 nan 8.210 nan 0.000 0.453 89 I N 4.992 125.726 120.570 0.273 0.000 2.389 89 I HA 0.309 4.479 4.170 -0.001 0.000 0.288 89 I C -0.837 175.365 176.117 0.143 0.000 0.999 89 I CA -0.457 60.973 61.300 0.217 0.000 1.129 89 I CB 2.021 40.136 38.000 0.192 0.000 1.288 89 I HN 0.471 nan 8.210 nan 0.000 0.444 90 D N 9.157 129.650 120.400 0.155 0.000 2.381 90 D HA 0.306 4.945 4.640 -0.001 0.000 0.235 90 D C -1.682 174.640 176.300 0.036 0.000 1.068 90 D CA -2.194 51.854 54.000 0.079 0.000 0.832 90 D CB 2.431 43.362 40.800 0.217 0.000 1.101 90 D HN 0.188 nan 8.370 nan 0.000 0.515 91 P HA -0.008 nan 4.420 nan 0.000 0.216 91 P C 0.288 177.548 177.300 -0.067 0.000 1.153 91 P CA 0.803 63.872 63.100 -0.052 0.000 0.848 91 P CB 0.797 32.437 31.700 -0.101 0.000 0.787 92 I N -0.031 120.484 120.570 -0.092 0.000 2.517 92 I HA 0.250 4.420 4.170 -0.001 0.000 0.280 92 I C -0.680 175.430 176.117 -0.012 0.000 1.061 92 I CA -0.810 60.428 61.300 -0.103 0.000 1.091 92 I CB 1.747 39.577 38.000 -0.282 0.000 1.205 92 I HN -0.265 nan 8.210 nan 0.000 0.459 93 D N 5.350 125.778 120.400 0.047 0.000 2.316 93 D HA 0.508 5.148 4.640 -0.001 0.000 0.245 93 D C 0.772 177.130 176.300 0.098 0.000 1.171 93 D CA 0.658 54.715 54.000 0.095 0.000 0.856 93 D CB 0.861 41.726 40.800 0.109 0.000 1.090 93 D HN 0.819 nan 8.370 nan 0.000 0.476 94 G N 2.658 111.526 108.800 0.114 0.000 2.327 94 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.159 94 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.159 94 G C 1.065 176.067 174.900 0.171 0.000 1.056 94 G CA 0.102 45.291 45.100 0.147 0.000 0.751 94 G HN 0.509 nan 8.290 nan 0.000 0.488 95 T N 0.250 114.884 114.554 0.133 0.000 2.833 95 T HA -0.104 4.246 4.350 -0.001 0.000 0.269 95 T C 2.575 177.422 174.700 0.245 0.000 1.054 95 T CA 2.197 64.388 62.100 0.152 0.000 1.135 95 T CB -0.134 68.786 68.868 0.087 0.000 0.869 95 T HN 0.468 nan 8.240 nan 0.000 0.466 96 T N 2.095 116.770 114.554 0.202 0.000 2.857 96 T HA -0.053 4.297 4.350 -0.001 0.000 0.266 96 T C 2.045 176.922 174.700 0.296 0.000 1.048 96 T CA 0.749 62.987 62.100 0.230 0.000 1.139 96 T CB -0.293 68.663 68.868 0.147 0.000 0.874 96 T HN 0.282 nan 8.240 nan 0.000 0.455 97 N N 1.087 119.944 118.700 0.261 0.000 2.084 97 N HA -0.040 4.699 4.740 -0.001 0.000 0.190 97 N C 1.446 177.164 175.510 0.346 0.000 1.030 97 N CA 0.844 54.096 53.050 0.337 0.000 0.849 97 N CB -0.634 38.091 38.487 0.397 0.000 1.012 97 N HN 0.364 nan 8.380 nan 0.000 0.423 98 F N 1.591 121.630 119.950 0.148 0.000 2.069 98 F HA -0.183 4.343 4.527 -0.001 0.000 0.298 98 F C 2.124 177.958 175.800 0.056 0.000 1.113 98 F CA 1.124 59.175 58.000 0.086 0.000 1.214 98 F CB -0.511 38.525 39.000 0.060 0.000 0.978 98 F HN -0.184 nan 8.300 nan 0.000 0.474 99 V N 0.013 119.984 119.914 0.095 0.000 2.469 99 V HA -0.311 3.808 4.120 -0.001 0.000 0.251 99 V C 2.123 178.050 176.094 -0.279 0.000 1.064 99 V CA 2.194 64.418 62.300 -0.128 0.000 1.066 99 V CB -0.891 30.919 31.823 -0.022 0.000 0.667 99 V HN 0.461 nan 8.190 nan 0.000 0.461 100 H N -0.366 118.710 119.070 0.010 0.000 2.539 100 H HA 0.239 4.795 4.556 -0.001 0.000 0.269 100 H C 0.964 176.309 175.328 0.028 0.000 0.980 100 H CA 0.055 56.120 56.048 0.028 0.000 1.152 100 H CB 0.170 29.976 29.762 0.073 0.000 1.407 100 H HN 0.379 nan 8.280 nan 0.000 0.564 101 R N -0.453 120.068 120.500 0.035 0.000 3.641 101 R HA -0.200 4.140 4.340 -0.001 0.000 0.286 101 R C -0.551 175.804 176.300 0.092 0.000 1.153 101 R CA 0.223 56.325 56.100 0.003 0.000 0.775 101 R CB -2.399 27.867 30.300 -0.055 0.000 1.215 101 R HN 0.101 nan 8.270 nan 0.000 0.474 102 F N 2.715 122.695 119.950 0.049 0.000 2.438 102 F HA 0.242 4.769 4.527 -0.001 0.000 0.356 102 F C -1.346 174.434 175.800 -0.032 0.000 1.099 102 F CA -2.408 55.620 58.000 0.046 0.000 1.185 102 F CB 0.867 39.939 39.000 0.121 0.000 1.115 102 F HN -0.130 nan 8.300 nan 0.000 0.526 103 P HA 0.100 nan 4.420 nan 0.000 0.226 103 P C -1.270 175.425 177.300 -1.007 0.000 1.758 103 P CA 0.319 63.041 63.100 -0.631 0.000 0.896 103 P CB -0.664 30.635 31.700 -0.668 0.000 1.784 104 F N 0.772 120.749 119.950 0.045 0.000 2.716 104 F HA 0.285 4.812 4.527 -0.001 0.000 0.354 104 F C 0.177 176.048 175.800 0.118 0.000 1.168 104 F CA -1.320 56.727 58.000 0.079 0.000 1.045 104 F CB 1.908 40.981 39.000 0.122 0.000 1.311 104 F HN -0.192 nan 8.300 nan 0.000 0.477 105 V N 0.312 120.323 119.914 0.161 0.000 2.686 105 V HA 1.011 5.130 4.120 -0.001 0.000 0.306 105 V C -0.878 175.258 176.094 0.070 0.000 1.065 105 V CA -0.894 61.490 62.300 0.141 0.000 0.894 105 V CB 1.350 33.272 31.823 0.165 0.000 1.004 105 V HN 0.802 nan 8.190 nan 0.000 0.424 106 A N 4.070 126.932 122.820 0.070 0.000 2.355 106 A HA 0.920 5.239 4.320 -0.001 0.000 0.324 106 A C -0.600 177.022 177.584 0.064 0.000 1.117 106 A CA -0.792 51.281 52.037 0.059 0.000 0.785 106 A CB 1.992 21.036 19.000 0.073 0.000 1.254 106 A HN 1.446 nan 8.150 nan 0.000 0.453 107 V N 1.446 121.418 119.914 0.097 0.000 2.407 107 V HA 0.607 4.727 4.120 -0.001 0.000 0.278 107 V C 0.445 176.635 176.094 0.160 0.000 1.037 107 V CA -0.244 62.130 62.300 0.124 0.000 0.900 107 V CB 1.338 33.261 31.823 0.166 0.000 0.983 107 V HN 0.854 nan 8.190 nan 0.000 0.459 108 S N 5.469 121.259 115.700 0.150 0.000 2.561 108 S HA 0.772 5.242 4.470 -0.001 0.000 0.303 108 S C -0.902 173.816 174.600 0.197 0.000 1.110 108 S CA -0.508 57.794 58.200 0.169 0.000 1.034 108 S CB 0.663 63.954 63.200 0.152 0.000 1.010 108 S HN 0.553 nan 8.310 nan 0.000 0.482 109 I N 3.870 124.576 120.570 0.226 0.000 2.439 109 I HA 0.495 4.665 4.170 -0.001 0.000 0.285 109 I C 0.568 176.818 176.117 0.223 0.000 1.021 109 I CA -0.714 60.754 61.300 0.279 0.000 1.091 109 I CB 1.973 40.202 38.000 0.382 0.000 1.242 109 I HN 0.690 nan 8.210 nan 0.000 0.439 110 G N 4.698 113.585 108.800 0.145 0.000 2.417 110 G HA2 0.671 4.630 3.960 -0.001 0.000 0.334 110 G HA3 0.671 4.630 3.960 -0.001 0.000 0.334 110 G C -1.703 173.082 174.900 -0.192 0.000 1.150 110 G CA -0.383 44.708 45.100 -0.015 0.000 0.923 110 G HN 0.408 nan 8.290 nan 0.000 0.485 111 F N 1.680 121.187 119.950 -0.739 0.000 2.539 111 F HA 0.677 5.203 4.527 -0.001 0.000 0.328 111 F C -0.074 175.187 175.800 -0.900 0.000 1.148 111 F CA -0.991 56.326 58.000 -1.139 0.000 0.940 111 F CB 1.647 39.370 39.000 -2.128 0.000 1.194 111 F HN 0.668 nan 8.300 nan 0.000 0.438 112 A N 5.625 127.721 122.820 -1.207 0.000 2.318 112 A HA 0.820 5.139 4.320 -0.001 0.000 0.324 112 A C -1.628 175.294 177.584 -1.102 0.000 1.170 112 A CA -0.625 50.880 52.037 -0.885 0.000 0.810 112 A CB 1.230 19.920 19.000 -0.517 0.000 1.198 112 A HN 0.581 nan 8.150 nan 0.000 0.484 113 V N 2.190 121.620 119.914 -0.808 0.000 2.604 113 V HA 0.379 4.498 4.120 -0.001 0.000 0.305 113 V C 0.414 176.320 176.094 -0.314 0.000 1.043 113 V CA -0.712 61.226 62.300 -0.602 0.000 0.888 113 V CB 1.110 32.612 31.823 -0.534 0.000 0.995 113 V HN 1.085 nan 8.190 nan 0.000 0.429 114 N N 2.832 121.395 118.700 -0.229 0.000 2.721 114 N HA -0.221 4.518 4.740 -0.001 0.000 0.249 114 N C 0.308 175.731 175.510 -0.145 0.000 1.072 114 N CA 0.709 53.674 53.050 -0.141 0.000 0.710 114 N CB -0.855 37.585 38.487 -0.079 0.000 0.993 114 N HN 0.925 nan 8.380 nan 0.000 0.547 115 K N -2.627 117.657 120.400 -0.193 0.000 3.274 115 K HA -0.250 4.070 4.320 -0.001 0.000 0.300 115 K C -0.827 175.683 176.600 -0.150 0.000 1.230 115 K CA 1.247 57.433 56.287 -0.169 0.000 0.884 115 K CB -0.901 31.526 32.500 -0.122 0.000 1.242 115 K HN 0.444 nan 8.250 nan 0.000 0.467 116 K N 1.013 121.310 120.400 -0.172 0.000 2.292 116 K HA 0.384 4.704 4.320 -0.001 0.000 0.257 116 K C 0.095 176.578 176.600 -0.196 0.000 0.940 116 K CA -0.964 55.244 56.287 -0.131 0.000 0.811 116 K CB 1.517 33.967 32.500 -0.084 0.000 1.120 116 K HN -0.080 nan 8.250 nan 0.000 0.428 117 I N 2.907 123.389 120.570 -0.147 0.000 2.618 117 I HA -0.048 4.121 4.170 -0.001 0.000 0.284 117 I C 1.263 177.291 176.117 -0.148 0.000 1.146 117 I CA 0.641 61.828 61.300 -0.189 0.000 1.425 117 I CB 0.853 38.793 38.000 -0.100 0.000 1.383 117 I HN 0.812 nan 8.210 nan 0.000 0.562 118 E N 5.817 125.888 120.200 -0.216 0.000 2.256 118 E HA 0.119 4.468 4.350 -0.001 0.000 0.198 118 E C -0.457 176.217 176.600 0.124 0.000 0.908 118 E CA 0.661 57.027 56.400 -0.056 0.000 0.915 118 E CB 0.447 30.073 29.700 -0.123 0.000 0.890 118 E HN 0.484 nan 8.360 nan 0.000 0.484 119 F N -2.541 117.425 119.950 0.027 0.000 2.686 119 F HA 0.830 5.356 4.527 -0.001 0.000 0.311 119 F C -0.199 175.629 175.800 0.047 0.000 1.128 119 F CA -1.016 57.010 58.000 0.042 0.000 0.946 119 F CB 1.081 40.103 39.000 0.036 0.000 1.336 119 F HN -0.111 nan 8.300 nan 0.000 0.457 120 G N 0.557 109.571 108.800 0.357 0.000 2.667 120 G HA2 0.629 4.588 3.960 -0.001 0.000 0.298 120 G HA3 0.629 4.588 3.960 -0.001 0.000 0.298 120 G C -2.465 172.620 174.900 0.309 0.000 1.377 120 G CA -1.127 44.130 45.100 0.260 0.000 0.964 120 G HN 0.769 nan 8.290 nan 0.000 0.493 121 V N 1.152 121.242 119.914 0.293 0.000 2.531 121 V HA 0.614 4.734 4.120 -0.001 0.000 0.301 121 V C -0.600 175.642 176.094 0.247 0.000 1.034 121 V CA -0.707 61.754 62.300 0.268 0.000 0.865 121 V CB 1.839 33.818 31.823 0.260 0.000 0.995 121 V HN 0.603 nan 8.190 nan 0.000 0.424 122 V N 5.201 125.280 119.914 0.274 0.000 2.447 122 V HA 0.390 4.510 4.120 -0.001 0.000 0.292 122 V C -1.384 174.946 176.094 0.394 0.000 1.021 122 V CA -0.683 61.777 62.300 0.268 0.000 0.850 122 V CB 1.762 33.680 31.823 0.159 0.000 1.005 122 V HN 0.757 nan 8.190 nan 0.000 0.426 123 Y N 3.933 124.340 120.300 0.178 0.000 2.369 123 Y HA 0.508 5.058 4.550 -0.001 0.000 0.337 123 Y C 0.518 176.513 175.900 0.158 0.000 0.961 123 Y CA -0.945 57.252 58.100 0.161 0.000 1.186 123 Y CB 1.790 40.315 38.460 0.107 0.000 1.139 123 Y HN 0.562 nan 8.280 nan 0.000 0.494 124 S N 5.806 121.437 115.700 -0.115 0.000 2.642 124 S HA 0.162 4.632 4.470 -0.001 0.000 0.309 124 S C 1.276 175.599 174.600 -0.462 0.000 1.125 124 S CA -0.307 57.802 58.200 -0.152 0.000 1.055 124 S CB -0.972 62.299 63.200 0.118 0.000 1.157 124 S HN 0.890 nan 8.310 nan 0.000 0.513 125 c N 3.549 121.786 118.600 -0.604 0.000 2.435 125 c HA 0.029 4.598 4.570 -0.001 0.000 0.279 125 c C 2.167 176.099 174.090 -0.262 0.000 1.321 125 c CA 0.578 56.508 56.329 -0.664 0.000 1.752 125 c CB -1.620 40.662 42.510 -0.381 0.000 1.959 125 c HN 0.617 nan 8.230 nan 0.000 0.500 126 V N 1.956 121.764 119.914 -0.177 0.000 2.407 126 V HA -0.190 3.930 4.120 -0.001 0.000 0.248 126 V C 2.702 178.722 176.094 -0.123 0.000 1.055 126 V CA 2.445 64.664 62.300 -0.136 0.000 1.049 126 V CB -0.868 30.849 31.823 -0.178 0.000 0.662 126 V HN 0.633 nan 8.190 nan 0.000 0.455 127 E N 0.288 120.420 120.200 -0.114 0.000 2.358 127 E HA 0.153 4.502 4.350 -0.001 0.000 0.195 127 E C 1.564 178.151 176.600 -0.021 0.000 1.010 127 E CA 0.558 56.926 56.400 -0.053 0.000 0.856 127 E CB -0.074 29.634 29.700 0.013 0.000 0.795 127 E HN 0.640 nan 8.360 nan 0.000 0.504 128 G N 2.282 111.060 108.800 -0.036 0.000 2.272 128 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.280 128 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.280 128 G C -0.319 174.645 174.900 0.106 0.000 1.067 128 G CA 0.324 45.465 45.100 0.069 0.000 0.902 128 G HN 0.113 nan 8.290 nan 0.000 0.500 129 K N -0.697 119.750 120.400 0.079 0.000 2.358 129 K HA 0.615 4.935 4.320 -0.001 0.000 0.260 129 K C -0.277 176.410 176.600 0.145 0.000 0.956 129 K CA -1.001 55.300 56.287 0.024 0.000 0.834 129 K CB 1.545 34.016 32.500 -0.048 0.000 1.102 129 K HN 0.148 nan 8.250 nan 0.000 0.431 130 M N 4.099 123.745 119.600 0.076 0.000 2.072 130 M HA 0.314 4.794 4.480 -0.001 0.000 0.331 130 M C -1.833 174.474 176.300 0.013 0.000 1.004 130 M CA -0.385 55.027 55.300 0.187 0.000 0.952 130 M CB 0.492 33.153 32.600 0.102 0.000 1.511 130 M HN 0.403 nan 8.290 nan 0.000 0.422 131 Y N 2.821 123.229 120.300 0.180 0.000 2.323 131 Y HA 0.734 5.283 4.550 -0.001 0.000 0.331 131 Y C 0.549 176.543 175.900 0.155 0.000 1.092 131 Y CA -0.388 57.801 58.100 0.149 0.000 1.150 131 Y CB 1.459 39.988 38.460 0.115 0.000 1.200 131 Y HN 0.720 nan 8.280 nan 0.000 0.472 132 T N -0.292 114.447 114.554 0.309 0.000 2.900 132 T HA 0.945 5.294 4.350 -0.001 0.000 0.303 132 T C -1.037 173.826 174.700 0.272 0.000 1.142 132 T CA -0.984 61.271 62.100 0.258 0.000 1.007 132 T CB 1.947 70.930 68.868 0.190 0.000 1.156 132 T HN 0.924 nan 8.240 nan 0.000 0.490 133 A N 1.266 124.234 122.820 0.245 0.000 2.555 133 A HA 0.821 5.140 4.320 -0.001 0.000 0.297 133 A C -1.077 176.650 177.584 0.238 0.000 1.060 133 A CA -0.954 51.219 52.037 0.226 0.000 0.710 133 A CB 1.799 20.895 19.000 0.161 0.000 1.282 133 A HN 0.992 nan 8.150 nan 0.000 0.399 134 R N 1.195 121.827 120.500 0.220 0.000 2.561 134 R HA 0.581 4.921 4.340 -0.001 0.000 0.297 134 R C -0.516 175.894 176.300 0.182 0.000 0.969 134 R CA -0.635 55.602 56.100 0.228 0.000 0.879 134 R CB 1.160 31.566 30.300 0.176 0.000 1.178 134 R HN 0.677 nan 8.270 nan 0.000 0.445 135 K N 2.719 123.224 120.400 0.175 0.000 2.440 135 K HA 0.161 4.480 4.320 -0.001 0.000 0.275 135 K C 0.744 177.415 176.600 0.119 0.000 1.082 135 K CA 1.929 58.292 56.287 0.127 0.000 1.135 135 K CB -0.186 32.385 32.500 0.117 0.000 0.864 135 K HN 0.804 nan 8.250 nan 0.000 0.479 136 G N 3.981 112.838 108.800 0.094 0.000 2.195 136 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.246 136 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.246 136 G C 0.577 175.534 174.900 0.094 0.000 0.984 136 G CA 0.350 45.500 45.100 0.084 0.000 0.633 136 G HN 0.573 nan 8.290 nan 0.000 0.525 137 K N 0.564 121.038 120.400 0.123 0.000 2.380 137 K HA 0.514 4.833 4.320 -0.001 0.000 0.198 137 K C 1.254 177.988 176.600 0.223 0.000 1.070 137 K CA 0.901 57.285 56.287 0.162 0.000 1.040 137 K CB 0.677 33.280 32.500 0.171 0.000 0.903 137 K HN 1.793 nan 8.250 nan 0.000 0.549 138 G N 0.843 109.727 108.800 0.140 0.000 2.603 138 G HA2 0.152 4.112 3.960 -0.001 0.000 0.686 138 G HA3 0.152 4.112 3.960 -0.001 0.000 0.686 138 G C -1.267 173.626 174.900 -0.012 0.000 1.286 138 G CA -0.594 44.516 45.100 0.017 0.000 0.871 138 G HN 0.355 nan 8.290 nan 0.000 0.568 139 A N -0.356 122.287 122.820 -0.295 0.000 2.350 139 A HA 0.965 5.285 4.320 -0.001 0.000 0.324 139 A C -0.928 176.314 177.584 -0.569 0.000 1.118 139 A CA -0.496 51.428 52.037 -0.188 0.000 0.783 139 A CB 1.051 20.012 19.000 -0.065 0.000 1.236 139 A HN 1.434 nan 8.150 nan 0.000 0.457 140 F N 0.308 120.310 119.950 0.088 0.000 2.578 140 F HA 0.556 5.083 4.527 -0.001 0.000 0.311 140 F C -0.010 175.808 175.800 0.030 0.000 1.094 140 F CA -0.662 57.369 58.000 0.051 0.000 0.923 140 F CB 2.147 41.163 39.000 0.027 0.000 1.230 140 F HN 0.637 nan 8.300 nan 0.000 0.450 141 C N 4.145 123.500 119.300 0.091 0.000 2.301 141 C HA 0.523 4.983 4.460 -0.001 0.000 0.323 141 C C -0.200 174.757 174.990 -0.055 0.000 1.265 141 C CA -0.771 58.158 59.018 -0.149 0.000 1.503 141 C CB -1.201 26.319 27.740 -0.367 0.000 2.195 141 C HN 0.870 nan 8.230 nan 0.000 0.477 142 N N 3.866 122.535 118.700 -0.051 0.000 2.725 142 N HA -0.176 4.563 4.740 -0.001 0.000 0.251 142 N C 0.937 176.464 175.510 0.027 0.000 1.031 142 N CA 2.036 55.078 53.050 -0.014 0.000 0.720 142 N CB -1.336 37.133 38.487 -0.031 0.000 0.930 142 N HN 1.792 nan 8.380 nan 0.000 0.543 143 G N -1.431 107.409 108.800 0.067 0.000 2.184 143 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.264 143 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.264 143 G C -0.094 174.926 174.900 0.200 0.000 0.975 143 G CA 0.752 45.885 45.100 0.054 0.000 0.642 143 G HN 0.582 nan 8.290 nan 0.000 0.536 144 Q N -0.338 119.604 119.800 0.237 0.000 2.282 144 Q HA 0.566 4.905 4.340 -0.001 0.000 0.260 144 Q C 0.056 176.176 176.000 0.201 0.000 0.964 144 Q CA -0.786 55.153 55.803 0.228 0.000 0.880 144 Q CB 1.671 30.466 28.738 0.095 0.000 1.286 144 Q HN 0.256 nan 8.270 nan 0.000 0.445 145 K N 2.372 122.820 120.400 0.080 0.000 2.298 145 K HA 0.272 4.591 4.320 -0.001 0.000 0.280 145 K C -1.099 175.377 176.600 -0.207 0.000 1.032 145 K CA -0.065 56.015 56.287 -0.346 0.000 0.958 145 K CB 0.443 32.792 32.500 -0.251 0.000 0.978 145 K HN 0.483 nan 8.250 nan 0.000 0.472 146 L N 3.580 124.646 121.223 -0.262 0.000 2.334 146 L HA 0.453 4.793 4.340 -0.001 0.000 0.275 146 L C -0.253 176.560 176.870 -0.095 0.000 1.036 146 L CA -0.804 53.971 54.840 -0.107 0.000 0.807 146 L CB 1.733 43.766 42.059 -0.042 0.000 1.231 146 L HN 0.689 nan 8.230 nan 0.000 0.438 147 Q N 1.159 120.932 119.800 -0.044 0.000 2.315 147 Q HA 0.465 4.804 4.340 -0.001 0.000 0.273 147 Q C -0.886 175.105 176.000 -0.015 0.000 1.053 147 Q CA -0.756 55.026 55.803 -0.034 0.000 0.817 147 Q CB 2.885 31.606 28.738 -0.029 0.000 1.326 147 Q HN 0.517 nan 8.270 nan 0.000 0.423 148 V N 0.929 120.834 119.914 -0.015 0.000 3.237 148 V HA 0.413 4.533 4.120 -0.001 0.000 0.305 148 V C 0.474 176.567 176.094 -0.002 0.000 1.096 148 V CA -0.021 62.275 62.300 -0.007 0.000 1.130 148 V CB 0.923 32.740 31.823 -0.010 0.000 1.048 148 V HN 0.894 nan 8.190 nan 0.000 0.484 149 S N 1.792 117.494 115.700 0.003 0.000 2.606 149 S HA 0.194 4.664 4.470 -0.001 0.000 0.257 149 S C 0.402 175.002 174.600 -0.000 0.000 1.327 149 S CA 0.025 58.228 58.200 0.005 0.000 0.984 149 S CB 0.594 63.800 63.200 0.010 0.000 0.941 149 S HN 0.836 nan 8.310 nan 0.000 0.576 150 Q N -0.661 119.139 119.800 0.000 0.000 2.194 150 Q HA 0.202 4.541 4.340 -0.001 0.000 0.214 150 Q C -0.345 175.651 176.000 -0.007 0.000 0.838 150 Q CA -0.249 55.551 55.803 -0.004 0.000 0.972 150 Q CB 0.368 29.105 28.738 -0.002 0.000 1.131 150 Q HN 0.673 nan 8.270 nan 0.000 0.498 151 Q N 1.460 121.255 119.800 -0.009 0.000 2.311 151 Q HA -0.045 4.294 4.340 -0.001 0.000 0.272 151 Q C 0.122 176.107 176.000 -0.024 0.000 1.012 151 Q CA 0.995 56.787 55.803 -0.019 0.000 0.891 151 Q CB 0.661 29.384 28.738 -0.025 0.000 1.201 151 Q HN 0.160 nan 8.270 nan 0.000 0.391 152 E N 2.008 122.191 120.200 -0.029 0.000 2.539 152 E HA 0.066 4.416 4.350 -0.001 0.000 0.215 152 E C -0.744 175.833 176.600 -0.039 0.000 0.965 152 E CA -0.040 56.342 56.400 -0.030 0.000 1.019 152 E CB 0.717 30.403 29.700 -0.023 0.000 1.059 152 E HN 0.535 nan 8.360 nan 0.000 0.496 153 D N 0.926 121.296 120.400 -0.051 0.000 2.317 153 D HA 0.065 4.704 4.640 -0.001 0.000 0.234 153 D C 0.705 176.951 176.300 -0.090 0.000 1.112 153 D CA -0.294 53.667 54.000 -0.065 0.000 0.840 153 D CB 1.317 42.077 40.800 -0.066 0.000 1.078 153 D HN -0.047 nan 8.370 nan 0.000 0.486 154 I N 3.508 124.030 120.570 -0.081 0.000 2.335 154 I HA -0.229 3.940 4.170 -0.001 0.000 0.251 154 I C 2.134 178.175 176.117 -0.127 0.000 1.129 154 I CA 1.785 63.031 61.300 -0.089 0.000 1.402 154 I CB -0.151 37.806 38.000 -0.071 0.000 1.069 154 I HN 0.579 nan 8.210 nan 0.000 0.424 155 T N -2.849 111.626 114.554 -0.132 0.000 3.163 155 T HA -0.045 4.304 4.350 -0.001 0.000 0.260 155 T C 1.292 175.799 174.700 -0.321 0.000 1.156 155 T CA 0.737 62.743 62.100 -0.157 0.000 1.072 155 T CB -0.392 68.417 68.868 -0.099 0.000 0.937 155 T HN 0.388 nan 8.240 nan 0.000 0.528 156 K N 1.538 121.696 120.400 -0.404 0.000 2.564 156 K HA 0.245 4.565 4.320 -0.001 0.000 0.205 156 K C 0.095 176.340 176.600 -0.591 0.000 1.053 156 K CA -0.254 55.567 56.287 -0.776 0.000 1.072 156 K CB 0.990 33.291 32.500 -0.331 0.000 0.822 156 K HN 0.448 nan 8.250 nan 0.000 0.497 157 S N 0.287 115.768 115.700 -0.365 0.000 2.638 157 S HA 0.600 5.069 4.470 -0.001 0.000 0.298 157 S C -0.755 173.833 174.600 -0.021 0.000 1.111 157 S CA -0.923 57.199 58.200 -0.131 0.000 1.027 157 S CB 1.625 64.779 63.200 -0.076 0.000 1.064 157 S HN 0.122 nan 8.310 nan 0.000 0.525 158 L N 2.263 123.514 121.223 0.047 0.000 2.349 158 L HA 0.649 4.989 4.340 -0.001 0.000 0.278 158 L C -1.417 175.506 176.870 0.088 0.000 0.996 158 L CA -0.670 54.228 54.840 0.096 0.000 0.825 158 L CB 1.055 43.177 42.059 0.105 0.000 1.243 158 L HN 0.835 nan 8.230 nan 0.000 0.412 159 L N 5.434 126.725 121.223 0.113 0.000 2.330 159 L HA 0.812 5.151 4.340 -0.001 0.000 0.271 159 L C -0.616 176.332 176.870 0.129 0.000 1.013 159 L CA -1.270 53.650 54.840 0.134 0.000 0.816 159 L CB 2.028 44.192 42.059 0.174 0.000 1.287 159 L HN 0.457 nan 8.230 nan 0.000 0.435 160 V N -1.473 118.527 119.914 0.143 0.000 2.555 160 V HA 0.890 5.009 4.120 -0.001 0.000 0.302 160 V C -0.409 175.759 176.094 0.124 0.000 1.038 160 V CA -0.223 62.149 62.300 0.121 0.000 0.887 160 V CB 1.556 33.437 31.823 0.096 0.000 0.991 160 V HN 0.870 nan 8.190 nan 0.000 0.434 161 T N 1.765 116.323 114.554 0.006 0.000 2.711 161 T HA 0.561 4.911 4.350 -0.001 0.000 0.302 161 T C -1.780 172.858 174.700 -0.103 0.000 1.373 161 T CA -0.395 61.587 62.100 -0.196 0.000 1.000 161 T CB 2.270 70.769 68.868 -0.615 0.000 1.483 161 T HN 0.923 nan 8.240 nan 0.000 0.499 162 E N 1.088 121.195 120.200 -0.154 0.000 2.343 162 E HA 0.416 4.765 4.350 -0.001 0.000 0.270 162 E C 0.603 177.137 176.600 -0.111 0.000 0.895 162 E CA -0.611 55.737 56.400 -0.088 0.000 0.767 162 E CB 1.958 31.644 29.700 -0.023 0.000 1.248 162 E HN 0.546 nan 8.360 nan 0.000 0.440 163 L N 0.601 121.776 121.223 -0.080 0.000 2.240 163 L HA 0.132 4.472 4.340 -0.001 0.000 0.211 163 L C 1.203 178.043 176.870 -0.051 0.000 1.106 163 L CA 1.007 55.807 54.840 -0.067 0.000 0.793 163 L CB -0.436 41.588 42.059 -0.059 0.000 0.927 163 L HN 0.816 nan 8.230 nan 0.000 0.446 164 G N -0.066 108.711 108.800 -0.039 0.000 2.631 164 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.504 164 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.504 164 G C 0.274 175.175 174.900 0.000 0.000 1.306 164 G CA -0.171 44.917 45.100 -0.019 0.000 0.897 164 G HN 0.189 nan 8.290 nan 0.000 0.520 165 S N -1.625 114.087 115.700 0.019 0.000 2.539 165 S HA 0.586 5.055 4.470 -0.001 0.000 0.221 165 S C 0.878 175.497 174.600 0.031 0.000 0.987 165 S CA 1.075 59.297 58.200 0.036 0.000 0.929 165 S CB 0.745 63.987 63.200 0.071 0.000 0.832 165 S HN 1.761 nan 8.310 nan 0.000 0.492 166 S N 1.583 117.294 115.700 0.017 0.000 2.499 166 S HA 0.448 4.917 4.470 -0.001 0.000 0.279 166 S C 0.575 175.178 174.600 0.006 0.000 1.219 166 S CA -0.737 57.471 58.200 0.014 0.000 1.062 166 S CB 0.395 63.599 63.200 0.007 0.000 0.978 166 S HN 0.284 nan 8.310 nan 0.000 0.489 167 R N 3.014 123.519 120.500 0.008 0.000 2.546 167 R HA 0.166 4.505 4.340 -0.001 0.000 0.320 167 R C -0.088 176.213 176.300 0.003 0.000 1.021 167 R CA -0.114 55.988 56.100 0.003 0.000 1.088 167 R CB -0.337 29.966 30.300 0.005 0.000 1.278 167 R HN 0.513 nan 8.270 nan 0.000 0.557 168 T N 3.165 117.721 114.554 0.004 0.000 2.834 168 T HA 0.093 4.443 4.350 -0.001 0.000 0.298 168 T C -1.600 173.100 174.700 -0.000 0.000 0.966 168 T CA -0.984 61.118 62.100 0.003 0.000 1.141 168 T CB 1.473 70.343 68.868 0.004 0.000 0.905 168 T HN -0.005 nan 8.240 nan 0.000 0.535 169 P HA -0.103 nan 4.420 nan 0.000 0.216 169 P C 1.449 178.747 177.300 -0.003 0.000 1.153 169 P CA 0.713 63.812 63.100 -0.002 0.000 0.848 169 P CB 0.209 31.908 31.700 -0.002 0.000 0.787 170 E N -0.653 119.545 120.200 -0.002 0.000 2.106 170 E HA -0.129 4.220 4.350 -0.001 0.000 0.192 170 E C 1.352 177.950 176.600 -0.004 0.000 0.984 170 E CA 1.561 57.959 56.400 -0.003 0.000 0.806 170 E CB -0.842 28.856 29.700 -0.003 0.000 0.750 170 E HN 0.082 nan 8.360 nan 0.000 0.458 171 T N 0.977 115.529 114.554 -0.004 0.000 2.674 171 T HA -0.117 4.232 4.350 -0.001 0.000 0.265 171 T C 2.020 176.716 174.700 -0.006 0.000 1.039 171 T CA 1.527 63.624 62.100 -0.006 0.000 1.150 171 T CB -0.357 68.508 68.868 -0.006 0.000 0.864 171 T HN 0.045 nan 8.240 nan 0.000 0.427 172 V N 1.345 121.255 119.914 -0.007 0.000 2.469 172 V HA -0.198 3.922 4.120 -0.001 0.000 0.251 172 V C 2.644 178.733 176.094 -0.008 0.000 1.064 172 V CA 1.710 64.004 62.300 -0.010 0.000 1.066 172 V CB -0.605 31.212 31.823 -0.010 0.000 0.667 172 V HN 0.252 nan 8.190 nan 0.000 0.461 173 R N -0.449 120.048 120.500 -0.006 0.000 2.075 173 R HA -0.039 4.300 4.340 -0.001 0.000 0.232 173 R C 2.273 178.572 176.300 -0.000 0.000 1.126 173 R CA 1.685 57.783 56.100 -0.004 0.000 0.963 173 R CB -0.313 29.985 30.300 -0.003 0.000 0.858 173 R HN 0.458 nan 8.270 nan 0.000 0.435 174 M N -0.820 118.780 119.600 0.000 0.000 2.175 174 M HA -0.132 4.347 4.480 -0.001 0.000 0.264 174 M C 2.041 178.350 176.300 0.015 0.000 1.063 174 M CA 1.145 56.448 55.300 0.005 0.000 1.119 174 M CB -0.069 32.532 32.600 0.002 0.000 1.377 174 M HN -0.012 nan 8.290 nan 0.000 0.415 175 V N 1.045 120.966 119.914 0.011 0.000 2.287 175 V HA -0.273 3.847 4.120 -0.001 0.000 0.248 175 V C 2.294 178.402 176.094 0.023 0.000 1.053 175 V CA 1.763 64.074 62.300 0.018 0.000 1.027 175 V CB -0.638 31.180 31.823 -0.008 0.000 0.646 175 V HN 0.472 nan 8.190 nan 0.000 0.447 176 L N 0.538 121.764 121.223 0.005 0.000 2.156 176 L HA -0.104 4.236 4.340 -0.001 0.000 0.208 176 L C 2.613 179.490 176.870 0.011 0.000 1.095 176 L CA 1.657 56.495 54.840 -0.002 0.000 0.770 176 L CB -0.529 41.521 42.059 -0.015 0.000 0.914 176 L HN 0.563 nan 8.230 nan 0.000 0.439 177 S N -1.252 114.457 115.700 0.015 0.000 2.436 177 S HA -0.065 4.405 4.470 -0.001 0.000 0.228 177 S C 1.697 176.312 174.600 0.024 0.000 1.014 177 S CA 0.491 58.702 58.200 0.018 0.000 0.950 177 S CB -0.296 62.910 63.200 0.010 0.000 0.784 177 S HN 0.356 nan 8.310 nan 0.000 0.504 178 N N 1.825 120.545 118.700 0.033 0.000 2.142 178 N HA 0.096 4.836 4.740 -0.001 0.000 0.186 178 N C 1.693 177.239 175.510 0.061 0.000 1.023 178 N CA 1.443 54.513 53.050 0.034 0.000 0.852 178 N CB -0.513 38.019 38.487 0.075 0.000 0.998 178 N HN 0.447 nan 8.380 nan 0.000 0.424 179 M N 0.637 120.297 119.600 0.100 0.000 2.086 179 M HA -0.165 4.315 4.480 -0.001 0.000 0.261 179 M C 2.126 178.490 176.300 0.106 0.000 1.067 179 M CA 1.380 56.748 55.300 0.113 0.000 1.116 179 M CB -0.250 32.378 32.600 0.047 0.000 1.348 179 M HN 0.197 nan 8.290 nan 0.000 0.407 180 E N 0.643 120.889 120.200 0.076 0.000 2.085 180 E HA -0.237 4.112 4.350 -0.001 0.000 0.194 180 E C 1.846 178.520 176.600 0.123 0.000 0.994 180 E CA 1.447 57.915 56.400 0.113 0.000 0.801 180 E CB 0.083 29.823 29.700 0.067 0.000 0.743 180 E HN 0.401 nan 8.360 nan 0.000 0.453 181 K N 0.096 120.535 120.400 0.064 0.000 2.032 181 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 181 K C 2.290 178.908 176.600 0.031 0.000 1.048 181 K CA 1.558 57.863 56.287 0.031 0.000 0.927 181 K CB -0.131 32.365 32.500 -0.006 0.000 0.712 181 K HN 0.220 nan 8.250 nan 0.000 0.441 182 L N -0.489 120.758 121.223 0.040 0.000 2.072 182 L HA -0.140 4.200 4.340 -0.001 0.000 0.205 182 L C 2.326 179.261 176.870 0.108 0.000 1.079 182 L CA 0.721 55.582 54.840 0.035 0.000 0.752 182 L CB -0.386 41.679 42.059 0.010 0.000 0.906 182 L HN 0.094 nan 8.230 nan 0.000 0.436 183 F N 0.292 120.245 119.950 0.005 0.000 2.126 183 F HA -0.269 4.257 4.527 -0.001 0.000 0.299 183 F C 2.256 178.063 175.800 0.011 0.000 1.096 183 F CA 1.213 59.224 58.000 0.018 0.000 1.255 183 F CB -0.371 38.643 39.000 0.023 0.000 0.997 183 F HN 0.063 nan 8.300 nan 0.000 0.479 184 C N 0.039 119.357 119.300 0.030 0.000 2.697 184 C HA 0.169 4.629 4.460 -0.001 0.000 0.267 184 C C 2.697 177.648 174.990 -0.065 0.000 1.278 184 C CA -0.448 58.539 59.018 -0.052 0.000 1.708 184 C CB -1.856 25.900 27.740 0.026 0.000 1.860 184 C HN 0.436 nan 8.230 nan 0.000 0.589 185 I N 2.268 122.802 120.570 -0.061 0.000 2.151 185 I HA -0.094 4.075 4.170 -0.001 0.000 0.243 185 I C -0.737 175.337 176.117 -0.072 0.000 1.080 185 I CA 1.422 62.686 61.300 -0.060 0.000 1.339 185 I CB -1.229 36.737 38.000 -0.057 0.000 1.039 185 I HN 0.364 nan 8.210 nan 0.000 0.409 186 P HA 0.286 nan 4.420 nan 0.000 0.287 186 P C -0.726 176.503 177.300 -0.119 0.000 1.279 186 P CA -0.152 62.857 63.100 -0.151 0.000 0.867 186 P CB 1.986 33.567 31.700 -0.198 0.000 1.127 187 V N -1.341 118.503 119.914 -0.118 0.000 2.966 187 V HA 0.332 4.452 4.120 -0.001 0.000 0.317 187 V C 1.472 177.571 176.094 0.008 0.000 1.070 187 V CA -0.290 61.974 62.300 -0.060 0.000 1.008 187 V CB 0.610 32.438 31.823 0.008 0.000 1.070 187 V HN 0.588 nan 8.190 nan 0.000 0.457 188 H N 1.576 120.630 119.070 -0.027 0.000 2.421 188 H HA 0.310 4.866 4.556 -0.001 0.000 0.298 188 H C 1.085 176.434 175.328 0.035 0.000 1.087 188 H CA 0.802 56.842 56.048 -0.013 0.000 1.330 188 H CB 0.467 30.233 29.762 0.006 0.000 1.388 188 H HN 0.997 nan 8.280 nan 0.000 0.526 189 G N -0.628 108.306 108.800 0.224 0.000 2.349 189 G HA2 0.413 4.373 3.960 -0.001 0.000 0.294 189 G HA3 0.413 4.373 3.960 -0.001 0.000 0.294 189 G C -1.884 173.164 174.900 0.247 0.000 1.380 189 G CA -0.789 44.475 45.100 0.272 0.000 0.811 189 G HN 0.047 nan 8.290 nan 0.000 0.519 190 I N 0.485 121.191 120.570 0.226 0.000 2.569 190 I HA 0.559 4.728 4.170 -0.001 0.000 0.290 190 I C -0.539 175.622 176.117 0.073 0.000 1.088 190 I CA -1.034 60.352 61.300 0.143 0.000 1.047 190 I CB 2.377 40.456 38.000 0.133 0.000 1.237 190 I HN 0.258 nan 8.210 nan 0.000 0.421 191 R N 3.391 123.923 120.500 0.053 0.000 2.854 191 R HA 0.755 5.094 4.340 -0.001 0.000 0.271 191 R C -1.254 175.042 176.300 -0.007 0.000 0.996 191 R CA -1.028 55.084 56.100 0.018 0.000 0.961 191 R CB 2.100 32.407 30.300 0.012 0.000 1.182 191 R HN 0.552 nan 8.270 nan 0.000 0.479 192 S N 0.516 116.200 115.700 -0.027 0.000 2.736 192 S HA 0.167 4.636 4.470 -0.001 0.000 0.285 192 S C 0.735 175.301 174.600 -0.057 0.000 1.163 192 S CA -0.783 57.389 58.200 -0.047 0.000 1.025 192 S CB 1.652 64.817 63.200 -0.057 0.000 1.030 192 S HN 0.512 nan 8.310 nan 0.000 0.486 193 V N -0.046 119.808 119.914 -0.100 0.000 3.644 193 V HA 0.646 4.766 4.120 -0.001 0.000 0.267 193 V C 1.188 177.309 176.094 0.045 0.000 1.277 193 V CA 0.946 63.171 62.300 -0.125 0.000 1.096 193 V CB -0.173 31.319 31.823 -0.552 0.000 0.828 193 V HN 1.347 nan 8.190 nan 0.000 0.446 194 G N 0.163 108.958 108.800 -0.008 0.000 2.192 194 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.193 194 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.193 194 G C 0.291 175.225 174.900 0.057 0.000 0.999 194 G CA 0.492 45.606 45.100 0.024 0.000 0.659 194 G HN 1.477 nan 8.290 nan 0.000 0.503 195 T N -2.161 112.406 114.554 0.022 0.000 3.041 195 T HA 0.764 5.113 4.350 -0.001 0.000 0.321 195 T C 1.245 175.892 174.700 -0.088 0.000 1.184 195 T CA 0.819 62.930 62.100 0.018 0.000 1.050 195 T CB 1.333 70.243 68.868 0.071 0.000 1.159 195 T HN 1.480 nan 8.240 nan 0.000 0.469 196 A N 3.448 126.216 122.820 -0.087 0.000 1.902 196 A HA 0.289 4.609 4.320 -0.001 0.000 0.217 196 A C 2.555 179.929 177.584 -0.350 0.000 1.181 196 A CA 2.096 53.982 52.037 -0.251 0.000 0.623 196 A CB -1.274 17.697 19.000 -0.048 0.000 0.818 196 A HN 1.430 nan 8.150 nan 0.000 0.443 197 A N -0.700 122.021 122.820 -0.165 0.000 1.902 197 A HA 0.014 4.333 4.320 -0.001 0.000 0.217 197 A C 2.215 179.669 177.584 -0.218 0.000 1.181 197 A CA 1.844 53.791 52.037 -0.150 0.000 0.623 197 A CB -0.794 18.183 19.000 -0.038 0.000 0.818 197 A HN 0.395 nan 8.150 nan 0.000 0.443 198 V N 0.452 120.259 119.914 -0.178 0.000 2.488 198 V HA -0.234 3.886 4.120 -0.001 0.000 0.246 198 V C 2.107 178.040 176.094 -0.269 0.000 1.046 198 V CA 2.003 64.190 62.300 -0.189 0.000 1.053 198 V CB -1.160 30.634 31.823 -0.049 0.000 0.679 198 V HN 0.629 nan 8.190 nan 0.000 0.458 199 N N -0.022 118.482 118.700 -0.328 0.000 2.094 199 N HA -0.224 4.515 4.740 -0.001 0.000 0.191 199 N C 1.882 177.149 175.510 -0.404 0.000 1.023 199 N CA 1.662 54.481 53.050 -0.384 0.000 0.857 199 N CB -0.226 37.922 38.487 -0.564 0.000 1.013 199 N HN 0.390 nan 8.380 nan 0.000 0.426 200 M N -0.153 119.143 119.600 -0.506 0.000 2.200 200 M HA -0.094 4.385 4.480 -0.001 0.000 0.265 200 M C 1.997 178.139 176.300 -0.263 0.000 1.066 200 M CA 0.897 55.985 55.300 -0.353 0.000 1.127 200 M CB -0.001 32.400 32.600 -0.332 0.000 1.379 200 M HN 0.313 nan 8.290 nan 0.000 0.420 201 C N 0.214 119.305 119.300 -0.350 0.000 2.432 201 C HA -0.061 4.399 4.460 -0.001 0.000 0.280 201 C C 2.522 177.349 174.990 -0.272 0.000 1.353 201 C CA 0.592 59.325 59.018 -0.475 0.000 1.766 201 C CB -1.075 26.038 27.740 -1.046 0.000 1.924 201 C HN 0.517 nan 8.230 nan 0.000 0.509 202 L N -0.122 120.986 121.223 -0.192 0.000 2.156 202 L HA -0.068 4.271 4.340 -0.001 0.000 0.208 202 L C 2.506 179.349 176.870 -0.045 0.000 1.095 202 L CA 0.888 55.679 54.840 -0.081 0.000 0.770 202 L CB -0.545 41.462 42.059 -0.087 0.000 0.914 202 L HN 0.188 nan 8.230 nan 0.000 0.439 203 V N 0.274 120.150 119.914 -0.063 0.000 2.295 203 V HA -0.279 3.841 4.120 -0.001 0.000 0.246 203 V C 2.802 178.884 176.094 -0.021 0.000 1.049 203 V CA 1.810 64.095 62.300 -0.025 0.000 1.024 203 V CB -0.903 30.912 31.823 -0.013 0.000 0.648 203 V HN 0.474 nan 8.190 nan 0.000 0.447 204 A N 0.867 123.662 122.820 -0.041 0.000 1.940 204 A HA -0.257 4.063 4.320 -0.001 0.000 0.219 204 A C 2.436 180.030 177.584 0.017 0.000 1.176 204 A CA 2.618 54.644 52.037 -0.019 0.000 0.631 204 A CB -0.971 18.012 19.000 -0.028 0.000 0.814 204 A HN 0.666 nan 8.150 nan 0.000 0.446 205 T N -4.427 110.153 114.554 0.043 0.000 3.055 205 T HA 0.347 4.696 4.350 -0.001 0.000 0.265 205 T C 1.505 176.227 174.700 0.037 0.000 1.111 205 T CA 1.207 63.348 62.100 0.068 0.000 1.118 205 T CB -0.127 68.809 68.868 0.113 0.000 0.909 205 T HN 1.761 nan 8.240 nan 0.000 0.501 206 G N 0.118 108.932 108.800 0.023 0.000 2.157 206 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.239 206 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.239 206 G C 0.992 175.907 174.900 0.026 0.000 0.982 206 G CA 0.044 45.156 45.100 0.019 0.000 0.650 206 G HN 0.893 nan 8.290 nan 0.000 0.527 207 G N -0.079 108.738 108.800 0.028 0.000 2.421 207 G HA2 0.509 4.468 3.960 -0.001 0.000 0.217 207 G HA3 0.509 4.468 3.960 -0.001 0.000 0.217 207 G C 0.803 175.720 174.900 0.028 0.000 1.143 207 G CA 1.890 47.008 45.100 0.030 0.000 0.784 207 G HN 1.791 nan 8.290 nan 0.000 0.541 208 A N -0.499 122.334 122.820 0.022 0.000 2.423 208 A HA 0.619 4.938 4.320 -0.001 0.000 0.304 208 A C 0.169 177.773 177.584 0.032 0.000 1.104 208 A CA -0.425 51.632 52.037 0.033 0.000 0.757 208 A CB 1.217 20.235 19.000 0.031 0.000 1.313 208 A HN -0.014 nan 8.150 nan 0.000 0.423 209 D N 0.003 120.427 120.400 0.040 0.000 2.301 209 D HA 0.379 5.019 4.640 -0.001 0.000 0.206 209 D C 0.562 176.885 176.300 0.038 0.000 0.979 209 D CA 1.630 55.647 54.000 0.029 0.000 0.874 209 D CB 0.646 41.455 40.800 0.016 0.000 0.968 209 D HN 0.783 nan 8.370 nan 0.000 0.510 210 A N -0.111 122.750 122.820 0.067 0.000 2.605 210 A HA 0.495 4.814 4.320 -0.001 0.000 0.294 210 A C -2.113 175.575 177.584 0.173 0.000 1.062 210 A CA -0.723 51.371 52.037 0.095 0.000 0.682 210 A CB 1.439 20.478 19.000 0.065 0.000 1.278 210 A HN 0.043 nan 8.150 nan 0.000 0.410 211 Y N 1.295 121.620 120.300 0.043 0.000 2.425 211 Y HA 0.723 5.273 4.550 -0.001 0.000 0.344 211 Y C -1.284 174.682 175.900 0.110 0.000 0.969 211 Y CA -1.291 56.829 58.100 0.034 0.000 1.052 211 Y CB 1.636 40.072 38.460 -0.040 0.000 1.215 211 Y HN 1.106 nan 8.280 nan 0.000 0.451 212 Y N 2.502 122.371 120.300 -0.719 0.000 2.553 212 Y HA 0.842 5.391 4.550 -0.001 0.000 0.347 212 Y C -1.473 173.918 175.900 -0.849 0.000 1.019 212 Y CA -1.321 56.358 58.100 -0.702 0.000 1.032 212 Y CB 1.990 40.270 38.460 -0.300 0.000 1.284 212 Y HN 0.772 nan 8.280 nan 0.000 0.466 213 E N 2.843 122.657 120.200 -0.643 0.000 2.388 213 E HA 0.553 4.902 4.350 -0.001 0.000 0.280 213 E C -2.029 174.471 176.600 -0.168 0.000 1.019 213 E CA -0.974 55.150 56.400 -0.459 0.000 0.806 213 E CB 2.008 31.466 29.700 -0.403 0.000 1.246 213 E HN 0.859 nan 8.360 nan 0.000 0.443 214 M N 2.245 121.779 119.600 -0.110 0.000 2.259 214 M HA 0.539 5.019 4.480 -0.001 0.000 0.304 214 M C 0.386 176.628 176.300 -0.096 0.000 1.019 214 M CA -0.041 55.213 55.300 -0.076 0.000 0.922 214 M CB 2.009 34.587 32.600 -0.036 0.000 1.600 214 M HN 0.856 nan 8.290 nan 0.000 0.433 215 G N 2.094 110.814 108.800 -0.133 0.000 2.421 215 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.188 215 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.188 215 G C -0.114 174.628 174.900 -0.263 0.000 1.001 215 G CA -0.236 44.766 45.100 -0.164 0.000 0.693 215 G HN 0.720 nan 8.290 nan 0.000 0.479 216 I N 0.220 120.660 120.570 -0.217 0.000 3.246 216 I HA 0.602 4.772 4.170 -0.001 0.000 0.280 216 I C 0.646 176.432 176.117 -0.551 0.000 1.239 216 I CA -0.626 60.532 61.300 -0.236 0.000 1.336 216 I CB 0.186 38.147 38.000 -0.064 0.000 1.383 216 I HN 0.113 nan 8.210 nan 0.000 0.617 217 H N 0.603 119.444 119.070 -0.381 0.000 2.737 217 H HA 0.260 4.815 4.556 -0.001 0.000 0.358 217 H C 0.847 175.776 175.328 -0.665 0.000 1.187 217 H CA -0.326 55.268 56.048 -0.755 0.000 1.221 217 H CB 1.669 30.443 29.762 -1.646 0.000 1.799 217 H HN 1.018 nan 8.280 nan 0.000 0.568 218 C N -0.435 118.571 119.300 -0.490 0.000 2.422 218 C HA -0.112 4.348 4.460 -0.001 0.000 0.279 218 C C 2.389 177.347 174.990 -0.053 0.000 1.305 218 C CA 0.539 59.444 59.018 -0.189 0.000 1.757 218 C CB -1.828 25.851 27.740 -0.101 0.000 1.962 218 C HN 0.933 nan 8.230 nan 0.000 0.499 219 W N 2.227 123.601 121.300 0.124 0.000 2.425 219 W HA 0.149 4.808 4.660 -0.001 0.000 0.277 219 W C 1.533 178.110 176.519 0.097 0.000 1.231 219 W CA 1.035 58.440 57.345 0.099 0.000 1.248 219 W CB -1.099 28.410 29.460 0.083 0.000 1.117 219 W HN 0.164 nan 8.180 nan 0.000 0.568 220 D N 1.147 121.618 120.400 0.118 0.000 2.219 220 D HA -0.138 4.502 4.640 -0.001 0.000 0.205 220 D C 2.232 178.586 176.300 0.089 0.000 0.970 220 D CA 2.366 56.460 54.000 0.157 0.000 0.851 220 D CB -0.231 40.622 40.800 0.089 0.000 0.943 220 D HN 0.423 nan 8.370 nan 0.000 0.488 221 V N -3.009 116.945 119.914 0.068 0.000 3.604 221 V HA 0.454 4.574 4.120 -0.001 0.000 0.277 221 V C 2.097 178.228 176.094 0.062 0.000 1.399 221 V CA 0.468 62.802 62.300 0.057 0.000 1.034 221 V CB 0.249 32.128 31.823 0.093 0.000 0.824 221 V HN 0.009 nan 8.190 nan 0.000 0.439 222 A N 2.069 124.944 122.820 0.092 0.000 1.908 222 A HA 0.002 4.322 4.320 -0.001 0.000 0.218 222 A C 2.282 179.895 177.584 0.048 0.000 1.181 222 A CA 2.449 54.531 52.037 0.076 0.000 0.627 222 A CB -1.378 17.669 19.000 0.079 0.000 0.818 222 A HN 0.760 nan 8.150 nan 0.000 0.445 223 G N -1.021 107.823 108.800 0.073 0.000 2.394 223 G HA2 0.102 4.061 3.960 -0.001 0.000 0.215 223 G HA3 0.102 4.061 3.960 -0.001 0.000 0.215 223 G C 1.652 176.582 174.900 0.051 0.000 1.165 223 G CA 1.208 46.356 45.100 0.081 0.000 0.784 223 G HN 0.838 nan 8.290 nan 0.000 0.535 224 A N 0.628 123.453 122.820 0.008 0.000 2.067 224 A HA 0.326 4.645 4.320 -0.001 0.000 0.217 224 A C 2.558 180.100 177.584 -0.070 0.000 1.156 224 A CA 1.568 53.575 52.037 -0.049 0.000 0.683 224 A CB -0.602 18.331 19.000 -0.111 0.000 0.808 224 A HN 0.437 nan 8.150 nan 0.000 0.455 225 G N 0.131 108.887 108.800 -0.074 0.000 2.418 225 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.217 225 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.217 225 G C 1.490 176.334 174.900 -0.093 0.000 1.158 225 G CA 1.079 46.097 45.100 -0.137 0.000 0.771 225 G HN 0.507 nan 8.290 nan 0.000 0.545 226 I N 0.294 120.844 120.570 -0.034 0.000 2.830 226 I HA 0.045 4.214 4.170 -0.001 0.000 0.263 226 I C 2.324 178.453 176.117 0.020 0.000 1.230 226 I CA 0.424 61.725 61.300 0.001 0.000 1.480 226 I CB 0.034 38.056 38.000 0.035 0.000 1.095 226 I HN 0.155 nan 8.210 nan 0.000 0.455 227 I N -0.610 119.970 120.570 0.018 0.000 2.353 227 I HA -0.209 3.960 4.170 -0.001 0.000 0.248 227 I C 2.312 178.421 176.117 -0.013 0.000 1.119 227 I CA 0.778 62.094 61.300 0.027 0.000 1.417 227 I CB -0.234 37.787 38.000 0.035 0.000 1.078 227 I HN 0.033 nan 8.210 nan 0.000 0.421 228 V N 0.891 120.778 119.914 -0.045 0.000 2.323 228 V HA -0.248 3.871 4.120 -0.001 0.000 0.244 228 V C 2.735 178.804 176.094 -0.043 0.000 1.041 228 V CA 2.505 64.773 62.300 -0.053 0.000 1.025 228 V CB -1.066 30.712 31.823 -0.075 0.000 0.656 228 V HN 0.608 nan 8.190 nan 0.000 0.451 229 T N -2.224 112.303 114.554 -0.045 0.000 2.821 229 T HA -0.168 4.181 4.350 -0.001 0.000 0.267 229 T C 1.696 176.386 174.700 -0.016 0.000 1.046 229 T CA 1.220 63.300 62.100 -0.033 0.000 1.139 229 T CB -0.307 68.541 68.868 -0.034 0.000 0.871 229 T HN 0.372 nan 8.240 nan 0.000 0.454 230 E N 1.683 121.879 120.200 -0.007 0.000 2.268 230 E HA 0.133 4.482 4.350 -0.001 0.000 0.195 230 E C 2.240 178.820 176.600 -0.033 0.000 0.995 230 E CA 0.954 57.352 56.400 -0.002 0.000 0.836 230 E CB -0.410 29.305 29.700 0.024 0.000 0.763 230 E HN 0.734 nan 8.360 nan 0.000 0.491 231 A N -0.282 122.515 122.820 -0.039 0.000 2.238 231 A HA 0.309 4.628 4.320 -0.001 0.000 0.208 231 A C 1.597 179.158 177.584 -0.039 0.000 1.177 231 A CA 1.040 53.044 52.037 -0.053 0.000 0.804 231 A CB 0.030 19.006 19.000 -0.042 0.000 0.823 231 A HN 0.262 nan 8.150 nan 0.000 0.482 232 G N -2.464 106.319 108.800 -0.029 0.000 2.184 232 G HA2 0.009 3.968 3.960 -0.001 0.000 0.206 232 G HA3 0.009 3.968 3.960 -0.001 0.000 0.206 232 G C 0.715 175.603 174.900 -0.020 0.000 0.995 232 G CA 0.138 45.225 45.100 -0.021 0.000 0.651 232 G HN 1.223 nan 8.290 nan 0.000 0.511 233 G N -1.250 107.535 108.800 -0.024 0.000 2.543 233 G HA2 0.722 4.681 3.960 -0.001 0.000 0.267 233 G HA3 0.722 4.681 3.960 -0.001 0.000 0.267 233 G C -0.518 174.364 174.900 -0.030 0.000 1.406 233 G CA 0.029 45.113 45.100 -0.025 0.000 1.048 233 G HN 1.232 nan 8.290 nan 0.000 0.548 234 V N -0.595 119.297 119.914 -0.036 0.000 2.888 234 V HA 0.600 4.719 4.120 -0.001 0.000 0.309 234 V C -0.912 175.139 176.094 -0.071 0.000 1.114 234 V CA -0.802 61.473 62.300 -0.041 0.000 0.940 234 V CB 1.908 33.718 31.823 -0.022 0.000 1.021 234 V HN 0.562 nan 8.190 nan 0.000 0.426 235 L N 6.032 127.194 121.223 -0.101 0.000 2.331 235 L HA 0.762 5.102 4.340 -0.001 0.000 0.275 235 L C -0.312 176.543 176.870 -0.024 0.000 1.022 235 L CA -0.461 54.270 54.840 -0.182 0.000 0.812 235 L CB 1.805 43.578 42.059 -0.476 0.000 1.257 235 L HN 0.731 nan 8.230 nan 0.000 0.435 236 M N 1.540 121.166 119.600 0.044 0.000 2.534 236 M HA 0.313 4.792 4.480 -0.001 0.000 0.280 236 M C -1.924 174.484 176.300 0.179 0.000 1.217 236 M CA -0.554 54.812 55.300 0.111 0.000 0.893 236 M CB 2.692 35.315 32.600 0.039 0.000 1.730 236 M HN 0.547 nan 8.290 nan 0.000 0.483 237 D N 0.699 121.179 120.400 0.133 0.000 2.312 237 D HA 0.354 4.993 4.640 -0.001 0.000 0.248 237 D C 1.019 177.341 176.300 0.038 0.000 1.086 237 D CA -0.195 53.857 54.000 0.087 0.000 0.948 237 D CB 1.636 42.451 40.800 0.025 0.000 1.162 237 D HN 0.440 nan 8.370 nan 0.000 0.446 238 V N 0.124 120.049 119.914 0.018 0.000 3.078 238 V HA -0.089 4.031 4.120 -0.001 0.000 0.265 238 V C 1.701 177.783 176.094 -0.021 0.000 1.122 238 V CA 1.830 64.126 62.300 -0.008 0.000 1.141 238 V CB -1.599 30.219 31.823 -0.010 0.000 0.735 238 V HN 0.723 nan 8.190 nan 0.000 0.498 239 T N -2.741 111.803 114.554 -0.017 0.000 3.072 239 T HA 0.290 4.639 4.350 -0.001 0.000 0.266 239 T C 1.793 176.481 174.700 -0.019 0.000 1.127 239 T CA 1.186 63.273 62.100 -0.021 0.000 1.107 239 T CB -0.009 68.846 68.868 -0.021 0.000 0.910 239 T HN 1.516 nan 8.240 nan 0.000 0.513 240 G N 0.190 108.983 108.800 -0.012 0.000 2.194 240 G HA2 -0.078 3.882 3.960 -0.001 0.000 0.236 240 G HA3 -0.078 3.882 3.960 -0.001 0.000 0.236 240 G C 0.533 175.433 174.900 -0.000 0.000 0.987 240 G CA -0.048 45.046 45.100 -0.010 0.000 0.635 240 G HN 0.995 nan 8.290 nan 0.000 0.520 241 G N 0.440 109.240 108.800 0.001 0.000 2.531 241 G HA2 0.655 4.614 3.960 -0.001 0.000 0.253 241 G HA3 0.655 4.614 3.960 -0.001 0.000 0.253 241 G C -2.267 172.648 174.900 0.024 0.000 1.439 241 G CA -0.362 44.741 45.100 0.004 0.000 1.056 241 G HN 0.301 nan 8.290 nan 0.000 0.555 242 P HA 0.199 nan 4.420 nan 0.000 0.275 242 P C -0.584 176.756 177.300 0.068 0.000 1.227 242 P CA -0.544 62.584 63.100 0.046 0.000 0.781 242 P CB 0.556 32.264 31.700 0.014 0.000 0.906 243 F N 2.881 122.815 119.950 -0.028 0.000 2.578 243 F HA 0.158 4.684 4.527 -0.001 0.000 0.376 243 F C 0.258 176.035 175.800 -0.038 0.000 1.085 243 F CA 0.212 58.194 58.000 -0.031 0.000 1.260 243 F CB 0.029 39.014 39.000 -0.025 0.000 1.095 243 F HN 0.191 nan 8.300 nan 0.000 0.573 244 D N 6.358 126.273 120.400 -0.809 0.000 2.471 244 D HA 0.109 4.749 4.640 -0.001 0.000 0.245 244 D C 0.516 176.223 176.300 -0.989 0.000 1.116 244 D CA -0.460 53.126 54.000 -0.690 0.000 0.853 244 D CB 1.299 41.895 40.800 -0.340 0.000 1.123 244 D HN 0.650 nan 8.370 nan 0.000 0.540 245 L N 4.127 124.816 121.223 -0.891 0.000 2.201 245 L HA 0.001 4.341 4.340 -0.001 0.000 0.212 245 L C 1.568 178.239 176.870 -0.331 0.000 1.105 245 L CA 1.429 55.886 54.840 -0.638 0.000 0.775 245 L CB -0.108 41.802 42.059 -0.249 0.000 0.913 245 L HN 0.503 nan 8.230 nan 0.000 0.440 246 M N -1.526 117.905 119.600 -0.280 0.000 2.431 246 M HA 0.161 4.640 4.480 -0.001 0.000 0.237 246 M C 1.971 178.162 176.300 -0.182 0.000 1.130 246 M CA 0.691 55.880 55.300 -0.185 0.000 1.002 246 M CB -0.982 31.539 32.600 -0.131 0.000 1.524 246 M HN 0.482 nan 8.290 nan 0.000 0.482 247 S N -0.194 115.371 115.700 -0.225 0.000 2.528 247 S HA 0.072 4.541 4.470 -0.001 0.000 0.219 247 S C 1.105 175.611 174.600 -0.157 0.000 0.985 247 S CA -0.098 57.995 58.200 -0.177 0.000 0.914 247 S CB 0.124 63.213 63.200 -0.185 0.000 0.776 247 S HN 0.514 nan 8.310 nan 0.000 0.526 248 R N -0.371 120.020 120.500 -0.181 0.000 3.908 248 R HA -0.095 4.245 4.340 -0.001 0.000 0.381 248 R C -0.887 175.335 176.300 -0.129 0.000 1.135 248 R CA 0.819 56.797 56.100 -0.203 0.000 0.990 248 R CB -1.986 28.176 30.300 -0.230 0.000 1.557 248 R HN 0.521 nan 8.270 nan 0.000 0.535 249 R N -0.449 120.008 120.500 -0.072 0.000 2.744 249 R HA 0.757 5.096 4.340 -0.001 0.000 0.279 249 R C -0.890 175.468 176.300 0.096 0.000 0.977 249 R CA -0.646 55.445 56.100 -0.015 0.000 0.906 249 R CB 2.924 33.212 30.300 -0.020 0.000 1.197 249 R HN -0.001 nan 8.270 nan 0.000 0.463 250 V N 3.680 123.646 119.914 0.087 0.000 2.924 250 V HA 0.553 4.672 4.120 -0.001 0.000 0.300 250 V C -1.627 174.473 176.094 0.011 0.000 1.227 250 V CA -0.557 61.834 62.300 0.152 0.000 0.954 250 V CB 2.009 33.947 31.823 0.192 0.000 1.055 250 V HN 0.669 nan 8.190 nan 0.000 0.429 251 I N 5.525 126.113 120.570 0.030 0.000 2.406 251 I HA 0.815 4.985 4.170 -0.001 0.000 0.290 251 I C 0.048 176.157 176.117 -0.013 0.000 0.999 251 I CA -0.639 60.660 61.300 -0.001 0.000 1.124 251 I CB 2.008 40.012 38.000 0.007 0.000 1.289 251 I HN 0.773 nan 8.210 nan 0.000 0.441 252 A N 5.424 128.262 122.820 0.030 0.000 2.363 252 A HA 0.892 5.211 4.320 -0.001 0.000 0.296 252 A C -0.597 177.011 177.584 0.041 0.000 1.237 252 A CA -0.374 51.675 52.037 0.020 0.000 0.773 252 A CB 0.993 20.042 19.000 0.082 0.000 1.153 252 A HN 0.780 nan 8.150 nan 0.000 0.473 253 A N 2.184 125.007 122.820 0.005 0.000 2.430 253 A HA 0.671 4.990 4.320 -0.001 0.000 0.300 253 A C 0.948 178.531 177.584 -0.003 0.000 1.124 253 A CA -0.305 51.738 52.037 0.010 0.000 0.766 253 A CB 0.742 19.743 19.000 0.001 0.000 1.328 253 A HN 0.956 nan 8.150 nan 0.000 0.424 254 N N 0.910 119.610 118.700 -0.000 0.000 2.166 254 N HA -0.121 4.618 4.740 -0.001 0.000 0.186 254 N C 0.214 175.717 175.510 -0.011 0.000 1.019 254 N CA 1.887 54.933 53.050 -0.006 0.000 0.856 254 N CB -0.505 37.980 38.487 -0.003 0.000 0.993 254 N HN 0.827 nan 8.380 nan 0.000 0.426 255 N N -1.271 117.422 118.700 -0.011 0.000 3.020 255 N HA 0.137 4.876 4.740 -0.001 0.000 0.248 255 N C 0.234 175.735 175.510 -0.015 0.000 1.480 255 N CA -0.770 52.272 53.050 -0.013 0.000 0.874 255 N CB 1.510 39.989 38.487 -0.013 0.000 1.433 255 N HN 0.082 nan 8.380 nan 0.000 0.530 256 R N -0.235 120.256 120.500 -0.014 0.000 2.148 256 R HA 0.016 4.355 4.340 -0.001 0.000 0.223 256 R C 1.209 177.498 176.300 -0.019 0.000 1.088 256 R CA 0.709 56.800 56.100 -0.014 0.000 0.985 256 R CB -0.369 29.924 30.300 -0.011 0.000 0.880 256 R HN 0.466 nan 8.270 nan 0.000 0.451 257 I N 2.004 122.562 120.570 -0.020 0.000 2.127 257 I HA -0.245 3.925 4.170 -0.001 0.000 0.241 257 I C 2.550 178.649 176.117 -0.030 0.000 1.075 257 I CA 1.264 62.550 61.300 -0.024 0.000 1.334 257 I CB -1.175 36.810 38.000 -0.024 0.000 1.040 257 I HN 0.207 nan 8.210 nan 0.000 0.405 258 L N 0.490 121.696 121.223 -0.029 0.000 2.056 258 L HA -0.135 4.205 4.340 -0.001 0.000 0.207 258 L C 2.847 179.695 176.870 -0.038 0.000 1.078 258 L CA 1.284 56.103 54.840 -0.034 0.000 0.749 258 L CB -0.720 41.323 42.059 -0.026 0.000 0.901 258 L HN 0.203 nan 8.230 nan 0.000 0.433 259 A N 0.164 122.966 122.820 -0.029 0.000 1.883 259 A HA -0.251 4.068 4.320 -0.001 0.000 0.217 259 A C 2.135 179.694 177.584 -0.041 0.000 1.186 259 A CA 1.861 53.879 52.037 -0.030 0.000 0.624 259 A CB -0.489 18.499 19.000 -0.019 0.000 0.822 259 A HN 0.444 nan 8.150 nan 0.000 0.444 260 E N -1.292 118.886 120.200 -0.036 0.000 2.106 260 E HA -0.189 4.160 4.350 -0.001 0.000 0.192 260 E C 2.309 178.879 176.600 -0.051 0.000 0.984 260 E CA 0.999 57.377 56.400 -0.038 0.000 0.806 260 E CB -0.094 29.588 29.700 -0.030 0.000 0.750 260 E HN 0.411 nan 8.360 nan 0.000 0.458 261 R N 1.274 121.742 120.500 -0.054 0.000 2.081 261 R HA -0.091 4.248 4.340 -0.001 0.000 0.235 261 R C 1.941 178.188 176.300 -0.089 0.000 1.131 261 R CA 1.209 57.271 56.100 -0.064 0.000 0.960 261 R CB -0.516 29.749 30.300 -0.059 0.000 0.856 261 R HN 0.171 nan 8.270 nan 0.000 0.436 262 I N 0.106 120.610 120.570 -0.109 0.000 2.179 262 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 262 I C 2.315 178.328 176.117 -0.173 0.000 1.088 262 I CA 1.402 62.596 61.300 -0.178 0.000 1.357 262 I CB -0.514 37.358 38.000 -0.214 0.000 1.051 262 I HN 0.248 nan 8.210 nan 0.000 0.409 263 A N 1.010 123.758 122.820 -0.119 0.000 1.917 263 A HA -0.304 4.015 4.320 -0.001 0.000 0.219 263 A C 2.416 179.950 177.584 -0.083 0.000 1.182 263 A CA 2.273 54.254 52.037 -0.092 0.000 0.633 263 A CB -0.671 18.295 19.000 -0.056 0.000 0.819 263 A HN 0.453 nan 8.150 nan 0.000 0.448 264 K N -0.704 119.651 120.400 -0.075 0.000 2.147 264 K HA -0.173 4.147 4.320 -0.001 0.000 0.205 264 K C 1.545 178.103 176.600 -0.069 0.000 1.049 264 K CA 1.570 57.820 56.287 -0.062 0.000 0.936 264 K CB -0.122 32.346 32.500 -0.053 0.000 0.722 264 K HN 0.438 nan 8.250 nan 0.000 0.446 265 E N 1.156 121.301 120.200 -0.092 0.000 2.122 265 E HA -0.017 4.333 4.350 -0.001 0.000 0.190 265 E C 1.302 177.844 176.600 -0.096 0.000 0.977 265 E CA 0.593 56.938 56.400 -0.092 0.000 0.820 265 E CB -0.116 29.519 29.700 -0.109 0.000 0.770 265 E HN 0.536 nan 8.360 nan 0.000 0.462 266 I N 0.026 120.519 120.570 -0.128 0.000 2.499 266 I HA 0.248 4.418 4.170 -0.001 0.000 0.296 266 I C -0.155 175.921 176.117 -0.068 0.000 0.992 266 I CA -0.961 60.269 61.300 -0.117 0.000 1.297 266 I CB 1.000 38.884 38.000 -0.193 0.000 1.410 266 I HN -0.309 nan 8.210 nan 0.000 0.507 267 Q N 4.206 123.981 119.800 -0.042 0.000 2.230 267 Q HA 0.440 4.780 4.340 -0.001 0.000 0.253 267 Q C -0.459 175.530 176.000 -0.019 0.000 0.919 267 Q CA -0.882 54.904 55.803 -0.028 0.000 0.908 267 Q CB 2.119 30.846 28.738 -0.019 0.000 1.245 267 Q HN 0.609 nan 8.270 nan 0.000 0.437 268 V N 3.490 123.392 119.914 -0.020 0.000 2.555 268 V HA 0.167 4.286 4.120 -0.001 0.000 0.286 268 V C 0.532 176.616 176.094 -0.015 0.000 1.044 268 V CA -0.080 62.209 62.300 -0.018 0.000 1.026 268 V CB 0.262 32.071 31.823 -0.023 0.000 0.981 268 V HN 0.569 nan 8.190 nan 0.000 0.480 269 I N 7.698 128.259 120.570 -0.015 0.000 2.331 269 I HA 0.334 4.503 4.170 -0.001 0.000 0.292 269 I C -1.946 174.157 176.117 -0.024 0.000 0.998 269 I CA -1.869 59.421 61.300 -0.016 0.000 1.267 269 I CB 1.760 39.751 38.000 -0.015 0.000 1.386 269 I HN 0.467 nan 8.210 nan 0.000 0.476 270 P HA 0.356 nan 4.420 nan 0.000 0.276 270 P C -1.081 176.203 177.300 -0.027 0.000 1.243 270 P CA -0.018 63.068 63.100 -0.024 0.000 0.768 270 P CB 0.938 32.627 31.700 -0.018 0.000 0.856 271 L N 1.401 122.603 121.223 -0.034 0.000 2.466 271 L HA 0.376 4.716 4.340 -0.001 0.000 0.258 271 L C 0.195 177.043 176.870 -0.037 0.000 0.973 271 L CA -0.939 53.876 54.840 -0.041 0.000 0.826 271 L CB 2.688 44.706 42.059 -0.067 0.000 1.372 271 L HN 0.343 nan 8.230 nan 0.000 0.409 272 Q N 2.777 122.563 119.800 -0.024 0.000 2.304 272 Q HA 0.298 4.637 4.340 -0.001 0.000 0.260 272 Q C -0.501 175.483 176.000 -0.027 0.000 0.965 272 Q CA -0.387 55.408 55.803 -0.014 0.000 0.898 272 Q CB 1.038 29.782 28.738 0.010 0.000 1.196 272 Q HN 0.508 nan 8.270 nan 0.000 0.402 273 R N 2.523 123.003 120.500 -0.033 0.000 2.707 273 R HA 0.012 4.352 4.340 -0.001 0.000 0.270 273 R C 0.602 176.889 176.300 -0.022 0.000 1.083 273 R CA -0.500 55.569 56.100 -0.051 0.000 1.182 273 R CB 0.444 30.710 30.300 -0.057 0.000 1.084 273 R HN 0.696 nan 8.270 nan 0.000 0.528 274 D N 0.980 121.357 120.400 -0.038 0.000 2.219 274 D HA -0.124 4.515 4.640 -0.001 0.000 0.205 274 D C 0.672 176.987 176.300 0.024 0.000 0.970 274 D CA 1.330 55.335 54.000 0.009 0.000 0.851 274 D CB -0.037 40.739 40.800 -0.039 0.000 0.943 274 D HN 0.538 nan 8.370 nan 0.000 0.488 275 D N -0.139 120.257 120.400 -0.007 0.000 2.325 275 D HA 0.026 4.666 4.640 -0.001 0.000 0.225 275 D C 0.098 176.400 176.300 0.002 0.000 1.096 275 D CA -0.011 53.988 54.000 -0.001 0.000 0.844 275 D CB -0.234 40.552 40.800 -0.023 0.000 0.925 275 D HN 0.139 nan 8.370 nan 0.000 0.513 276 E N -0.390 119.814 120.200 0.007 0.000 2.244 276 E HA 0.608 4.957 4.350 -0.001 0.000 0.266 276 E C -0.374 176.240 176.600 0.023 0.000 0.914 276 E CA -0.387 56.018 56.400 0.009 0.000 0.794 276 E CB 1.687 31.387 29.700 -0.000 0.000 1.210 276 E HN 0.265 nan 8.360 nan 0.000 0.414 277 D N 0.000 120.413 120.400 0.021 0.000 6.856 277 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 277 D CA 0.000 nan 54.000 nan 0.000 0.868 277 D CB 0.000 nan 40.800 nan 0.000 0.688 277 D HN 0.000 nan 8.370 nan 0.000 0.683