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 1ueb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MISVTDLRPG TKVKMDGGLW ECVEYQHQKL GRGGAKVVAK FKNLETGATV DATA SEQUENCE ERTFNSGEKL EDIYVETREL QYLYPEGEEM VFMDLETYEQ FAVPRSRVVG DATA SEQUENCE AEFFKEGMTA LGDMYEGQPI KVTPPTVVEL KVVDTPPGVR GDTVSGGSKP DATA SEQUENCE ATLETGAVVQ VPLFVEPGEV IKVDTRTGEY VGRA 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.013 0.000 1.302 2 I N -1.747 118.805 120.570 -0.030 0.000 2.969 2 I HA 0.779 4.949 4.170 -0.000 0.000 0.307 2 I C -0.119 175.958 176.117 -0.066 0.000 1.149 2 I CA -0.762 60.514 61.300 -0.039 0.000 1.008 2 I CB 2.205 40.185 38.000 -0.033 0.000 1.232 2 I HN 0.649 nan 8.210 nan 0.000 0.435 3 S N 1.883 117.544 115.700 -0.065 0.000 2.565 3 S HA 0.242 4.711 4.470 -0.000 0.000 0.276 3 S C 1.209 175.745 174.600 -0.106 0.000 1.326 3 S CA -0.271 57.880 58.200 -0.080 0.000 1.045 3 S CB 1.407 64.571 63.200 -0.059 0.000 0.918 3 S HN 0.788 nan 8.310 nan 0.000 0.505 4 V N 2.740 122.565 119.914 -0.148 0.000 2.720 4 V HA -0.060 4.060 4.120 -0.000 0.000 0.256 4 V C 2.065 178.148 176.094 -0.018 0.000 1.082 4 V CA 2.022 64.223 62.300 -0.164 0.000 1.101 4 V CB -2.133 29.508 31.823 -0.303 0.000 0.693 4 V HN 1.002 nan 8.190 nan 0.000 0.479 5 T N -3.643 110.872 114.554 -0.064 0.000 3.118 5 T HA -0.017 4.333 4.350 -0.000 0.000 0.260 5 T C 1.180 175.831 174.700 -0.083 0.000 1.139 5 T CA 0.981 63.045 62.100 -0.059 0.000 1.085 5 T CB -0.378 68.370 68.868 -0.199 0.000 0.934 5 T HN 0.530 nan 8.240 nan 0.000 0.518 6 D N 0.716 121.047 120.400 -0.115 0.000 2.349 6 D HA 0.261 4.901 4.640 -0.000 0.000 0.214 6 D C 0.519 176.678 176.300 -0.234 0.000 1.063 6 D CA -0.073 53.833 54.000 -0.157 0.000 0.847 6 D CB 0.238 40.982 40.800 -0.093 0.000 0.933 6 D HN 0.428 nan 8.370 nan 0.000 0.513 7 L N 1.390 122.458 121.223 -0.258 0.000 2.461 7 L HA 0.168 4.508 4.340 -0.000 0.000 0.272 7 L C 0.617 177.141 176.870 -0.577 0.000 1.197 7 L CA 0.392 55.081 54.840 -0.251 0.000 0.836 7 L CB 0.466 42.514 42.059 -0.018 0.000 1.105 7 L HN -0.235 nan 8.230 nan 0.000 0.477 8 R N 1.811 122.116 120.500 -0.326 0.000 2.663 8 R HA 0.357 4.697 4.340 -0.000 0.000 0.267 8 R C -2.737 173.484 176.300 -0.133 0.000 1.038 8 R CA -2.241 53.681 56.100 -0.297 0.000 0.886 8 R CB 1.199 31.352 30.300 -0.245 0.000 1.249 8 R HN 0.183 nan 8.270 nan 0.000 0.463 9 P HA 0.063 nan 4.420 nan 0.000 0.261 9 P C 0.669 177.947 177.300 -0.037 0.000 1.183 9 P CA 1.420 64.491 63.100 -0.050 0.000 0.761 9 P CB 0.359 32.043 31.700 -0.025 0.000 0.785 10 G N 1.798 110.587 108.800 -0.018 0.000 2.278 10 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.210 10 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.210 10 G C 0.283 175.192 174.900 0.015 0.000 1.000 10 G CA -0.238 44.861 45.100 -0.001 0.000 0.635 10 G HN 0.552 nan 8.290 nan 0.000 0.495 11 T N 2.703 117.264 114.554 0.012 0.000 2.888 11 T HA 0.445 4.795 4.350 -0.000 0.000 0.301 11 T C 0.285 175.047 174.700 0.103 0.000 1.001 11 T CA 0.470 62.595 62.100 0.041 0.000 1.147 11 T CB 1.033 69.914 68.868 0.021 0.000 0.931 11 T HN 0.363 nan 8.240 nan 0.000 0.541 12 K N 2.449 122.905 120.400 0.094 0.000 2.185 12 K HA 0.645 4.964 4.320 -0.000 0.000 0.269 12 K C -0.274 176.396 176.600 0.117 0.000 0.987 12 K CA -0.790 55.562 56.287 0.109 0.000 0.865 12 K CB 1.477 34.003 32.500 0.044 0.000 1.090 12 K HN 0.483 nan 8.250 nan 0.000 0.450 13 V N -0.963 119.041 119.914 0.149 0.000 3.130 13 V HA 0.540 4.660 4.120 -0.000 0.000 0.310 13 V C -1.212 174.944 176.094 0.103 0.000 1.158 13 V CA -1.154 61.210 62.300 0.107 0.000 1.029 13 V CB 1.948 33.825 31.823 0.091 0.000 1.057 13 V HN 0.738 nan 8.190 nan 0.000 0.436 14 K N 2.512 122.950 120.400 0.064 0.000 2.307 14 K HA 0.780 5.100 4.320 -0.000 0.000 0.263 14 K C -1.189 175.462 176.600 0.084 0.000 0.973 14 K CA -0.652 55.679 56.287 0.073 0.000 0.846 14 K CB 1.379 33.898 32.500 0.031 0.000 1.100 14 K HN 0.907 nan 8.250 nan 0.000 0.438 15 M N 3.212 122.920 119.600 0.180 0.000 2.326 15 M HA 0.185 4.665 4.480 -0.000 0.000 0.292 15 M C -0.999 175.396 176.300 0.158 0.000 1.081 15 M CA -0.594 54.741 55.300 0.059 0.000 0.919 15 M CB 2.025 34.488 32.600 -0.228 0.000 1.634 15 M HN 0.670 nan 8.290 nan 0.000 0.451 16 D N 2.169 122.613 120.400 0.074 0.000 2.701 16 D HA -0.152 4.488 4.640 -0.000 0.000 0.235 16 D C 1.036 177.400 176.300 0.107 0.000 1.155 16 D CA 1.970 56.019 54.000 0.082 0.000 0.649 16 D CB -1.125 39.721 40.800 0.078 0.000 1.050 16 D HN 1.188 nan 8.370 nan 0.000 0.425 17 G N -1.943 106.907 108.800 0.083 0.000 2.184 17 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.264 17 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.264 17 G C 0.643 175.558 174.900 0.024 0.000 0.975 17 G CA 0.377 45.508 45.100 0.052 0.000 0.642 17 G HN 0.999 nan 8.290 nan 0.000 0.536 18 G N -0.822 108.030 108.800 0.086 0.000 2.471 18 G HA2 0.692 4.652 3.960 -0.000 0.000 0.332 18 G HA3 0.692 4.652 3.960 -0.000 0.000 0.332 18 G C -0.336 174.423 174.900 -0.235 0.000 1.176 18 G CA -1.038 43.990 45.100 -0.120 0.000 0.949 18 G HN 0.616 nan 8.290 nan 0.000 0.488 19 L N 0.290 121.187 121.223 -0.543 0.000 2.287 19 L HA 0.543 4.883 4.340 -0.000 0.000 0.287 19 L C -0.986 175.556 176.870 -0.547 0.000 1.022 19 L CA -0.626 53.955 54.840 -0.432 0.000 0.814 19 L CB 1.298 43.069 42.059 -0.479 0.000 1.217 19 L HN 0.532 nan 8.230 nan 0.000 0.420 20 W N 1.417 122.661 121.300 -0.093 0.000 2.992 20 W HA 0.589 5.249 4.660 -0.000 0.000 0.342 20 W C -0.368 176.206 176.519 0.092 0.000 1.176 20 W CA -0.548 56.802 57.345 0.008 0.000 1.118 20 W CB 1.430 30.892 29.460 0.004 0.000 1.457 20 W HN 0.292 nan 8.180 nan 0.000 0.573 21 E N 0.878 121.347 120.200 0.448 0.000 2.246 21 E HA 0.372 4.722 4.350 -0.000 0.000 0.266 21 E C -1.060 175.726 176.600 0.309 0.000 0.880 21 E CA -0.709 55.867 56.400 0.293 0.000 0.762 21 E CB 1.828 31.613 29.700 0.141 0.000 1.180 21 E HN 0.592 nan 8.360 nan 0.000 0.416 22 C N 4.697 124.100 119.300 0.171 0.000 2.653 22 C HA 0.232 4.692 4.460 -0.000 0.000 0.421 22 C C 1.482 176.404 174.990 -0.113 0.000 1.334 22 C CA 0.125 59.017 59.018 -0.210 0.000 1.885 22 C CB -0.583 27.000 27.740 -0.261 0.000 2.645 22 C HN 0.651 nan 8.230 nan 0.000 0.601 23 V N 1.632 121.454 119.914 -0.153 0.000 3.562 23 V HA 0.467 4.586 4.120 -0.000 0.000 0.270 23 V C 0.308 176.365 176.094 -0.061 0.000 1.418 23 V CA 0.377 62.641 62.300 -0.059 0.000 1.033 23 V CB -0.595 31.224 31.823 -0.007 0.000 0.820 23 V HN 0.867 nan 8.190 nan 0.000 0.441 24 E N -0.278 119.857 120.200 -0.107 0.000 2.308 24 E HA 0.594 4.944 4.350 -0.000 0.000 0.275 24 E C -2.230 174.359 176.600 -0.019 0.000 0.890 24 E CA -0.597 55.774 56.400 -0.048 0.000 0.754 24 E CB 3.020 32.689 29.700 -0.051 0.000 1.207 24 E HN 0.375 nan 8.360 nan 0.000 0.426 25 Y N 1.989 122.232 120.300 -0.094 0.000 2.457 25 Y HA 0.361 4.910 4.550 -0.000 0.000 0.343 25 Y C -1.530 174.362 175.900 -0.013 0.000 0.994 25 Y CA -0.417 57.643 58.100 -0.067 0.000 1.031 25 Y CB 1.839 40.263 38.460 -0.060 0.000 1.246 25 Y HN 0.472 nan 8.280 nan 0.000 0.449 26 Q N 5.709 125.097 119.800 -0.687 0.000 2.263 26 Q HA 0.236 4.576 4.340 -0.000 0.000 0.262 26 Q C -2.124 173.533 176.000 -0.570 0.000 0.984 26 Q CA -0.653 54.847 55.803 -0.505 0.000 0.813 26 Q CB 1.359 29.970 28.738 -0.212 0.000 1.299 26 Q HN 0.995 nan 8.270 nan 0.000 0.428 27 H N 3.491 122.222 119.070 -0.566 0.000 2.511 27 H HA 0.427 4.983 4.556 -0.000 0.000 0.328 27 H C -1.428 173.818 175.328 -0.137 0.000 1.044 27 H CA -0.319 55.547 56.048 -0.304 0.000 1.212 27 H CB 1.630 31.311 29.762 -0.135 0.000 1.428 27 H HN 0.639 nan 8.280 nan 0.000 0.483 28 Q N 4.769 124.562 119.800 -0.011 0.000 2.389 28 Q HA 0.326 4.665 4.340 -0.000 0.000 0.277 28 Q C -1.851 174.096 176.000 -0.087 0.000 1.082 28 Q CA -1.047 54.691 55.803 -0.108 0.000 0.810 28 Q CB 2.287 30.988 28.738 -0.062 0.000 1.374 28 Q HN 0.663 nan 8.270 nan 0.000 0.422 29 K N 3.922 124.255 120.400 -0.112 0.000 2.581 29 K HA 0.427 4.747 4.320 -0.000 0.000 0.249 29 K C -1.782 174.787 176.600 -0.052 0.000 0.966 29 K CA -0.416 55.831 56.287 -0.066 0.000 0.811 29 K CB 1.137 33.590 32.500 -0.079 0.000 1.223 29 K HN 0.602 nan 8.250 nan 0.000 0.438 30 L N 4.482 125.686 121.223 -0.031 0.000 2.298 30 L HA 0.481 4.821 4.340 -0.000 0.000 0.284 30 L C 0.940 177.799 176.870 -0.018 0.000 1.013 30 L CA -0.338 54.486 54.840 -0.026 0.000 0.824 30 L CB 1.171 43.217 42.059 -0.022 0.000 1.221 30 L HN 1.063 nan 8.230 nan 0.000 0.418 31 G N 3.704 112.493 108.800 -0.018 0.000 2.582 31 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.288 31 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.288 31 G C 0.845 175.740 174.900 -0.009 0.000 1.247 31 G CA 0.473 45.565 45.100 -0.013 0.000 0.972 31 G HN 0.848 nan 8.290 nan 0.000 0.557 32 R N 1.924 122.421 120.500 -0.005 0.000 2.313 32 R HA 0.196 4.536 4.340 -0.000 0.000 0.199 32 R C 1.205 177.506 176.300 0.001 0.000 0.958 32 R CA 1.118 57.217 56.100 -0.001 0.000 1.047 32 R CB -1.160 29.139 30.300 -0.000 0.000 0.955 32 R HN 1.206 nan 8.270 nan 0.000 0.481 33 G N 0.560 109.359 108.800 -0.001 0.000 2.594 33 G HA2 0.364 4.324 3.960 -0.000 0.000 0.243 33 G HA3 0.364 4.324 3.960 -0.000 0.000 0.243 33 G C -0.136 174.770 174.900 0.010 0.000 1.229 33 G CA -0.013 45.089 45.100 0.003 0.000 0.843 33 G HN 0.311 nan 8.290 nan 0.000 0.578 34 G N -0.456 108.354 108.800 0.017 0.000 2.441 34 G HA2 0.578 4.538 3.960 -0.000 0.000 0.243 34 G HA3 0.578 4.538 3.960 -0.000 0.000 0.243 34 G C 0.516 175.440 174.900 0.041 0.000 1.281 34 G CA 0.397 45.515 45.100 0.030 0.000 0.854 34 G HN 1.044 nan 8.290 nan 0.000 0.560 35 A N 2.127 124.987 122.820 0.067 0.000 2.407 35 A HA 0.603 4.923 4.320 -0.000 0.000 0.248 35 A C 0.458 178.117 177.584 0.125 0.000 1.082 35 A CA -0.042 52.058 52.037 0.106 0.000 0.785 35 A CB 0.537 19.660 19.000 0.204 0.000 1.020 35 A HN 0.549 nan 8.150 nan 0.000 0.489 36 K N 0.650 121.130 120.400 0.135 0.000 2.395 36 K HA 0.643 4.963 4.320 -0.000 0.000 0.247 36 K C -1.538 175.141 176.600 0.131 0.000 0.973 36 K CA -0.669 55.684 56.287 0.110 0.000 0.828 36 K CB 2.222 34.751 32.500 0.048 0.000 1.272 36 K HN 0.370 nan 8.250 nan 0.000 0.439 37 V N 1.688 121.671 119.914 0.115 0.000 2.487 37 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 37 V C -0.678 175.466 176.094 0.083 0.000 1.028 37 V CA -0.927 61.415 62.300 0.068 0.000 0.860 37 V CB 2.022 33.931 31.823 0.144 0.000 0.991 37 V HN 0.421 nan 8.190 nan 0.000 0.427 38 V N 4.271 124.158 119.914 -0.044 0.000 2.409 38 V HA 0.885 5.005 4.120 -0.000 0.000 0.291 38 V C 0.182 176.247 176.094 -0.049 0.000 1.020 38 V CA -0.297 61.971 62.300 -0.054 0.000 0.848 38 V CB 1.496 33.269 31.823 -0.083 0.000 0.990 38 V HN 1.006 nan 8.190 nan 0.000 0.430 39 A N 4.800 127.636 122.820 0.026 0.000 2.475 39 A HA 0.834 5.154 4.320 -0.000 0.000 0.301 39 A C -0.807 176.692 177.584 -0.141 0.000 1.059 39 A CA -0.823 51.175 52.037 -0.065 0.000 0.710 39 A CB 1.844 20.823 19.000 -0.035 0.000 1.288 39 A HN 0.718 nan 8.150 nan 0.000 0.408 40 K N 1.207 121.439 120.400 -0.280 0.000 2.164 40 K HA 0.736 5.056 4.320 -0.000 0.000 0.258 40 K C -1.774 174.627 176.600 -0.331 0.000 0.951 40 K CA -0.336 55.862 56.287 -0.148 0.000 0.844 40 K CB 0.777 33.240 32.500 -0.062 0.000 1.099 40 K HN 0.508 nan 8.250 nan 0.000 0.435 41 F N 1.948 121.902 119.950 0.007 0.000 2.588 41 F HA 0.408 4.935 4.527 -0.000 0.000 0.314 41 F C -0.427 175.520 175.800 0.245 0.000 1.069 41 F CA -0.877 57.183 58.000 0.099 0.000 0.931 41 F CB 1.813 40.817 39.000 0.007 0.000 1.260 41 F HN 0.376 nan 8.300 nan 0.000 0.465 42 K N 1.036 121.738 120.400 0.504 0.000 2.270 42 K HA 0.428 4.748 4.320 -0.000 0.000 0.255 42 K C -0.943 175.892 176.600 0.392 0.000 0.936 42 K CA -0.896 55.629 56.287 0.397 0.000 0.809 42 K CB 1.938 34.552 32.500 0.190 0.000 1.131 42 K HN 0.558 nan 8.250 nan 0.000 0.427 43 N N 2.966 121.748 118.700 0.136 0.000 2.508 43 N HA 0.039 4.779 4.740 -0.000 0.000 0.264 43 N C 0.387 175.759 175.510 -0.230 0.000 1.216 43 N CA -0.064 52.748 53.050 -0.396 0.000 0.943 43 N CB 0.683 38.754 38.487 -0.692 0.000 1.113 43 N HN 0.687 nan 8.380 nan 0.000 0.447 44 L N 2.078 123.120 121.223 -0.301 0.000 2.509 44 L HA 0.080 4.420 4.340 -0.000 0.000 0.222 44 L C 1.414 178.160 176.870 -0.207 0.000 1.123 44 L CA 0.620 55.339 54.840 -0.202 0.000 0.856 44 L CB 0.083 42.020 42.059 -0.204 0.000 0.985 44 L HN 0.620 nan 8.230 nan 0.000 0.456 45 E N -1.161 118.883 120.200 -0.259 0.000 2.367 45 E HA 0.039 4.389 4.350 -0.000 0.000 0.204 45 E C 0.848 177.345 176.600 -0.172 0.000 0.840 45 E CA 0.469 56.745 56.400 -0.205 0.000 1.051 45 E CB 0.689 30.258 29.700 -0.219 0.000 1.051 45 E HN 0.354 nan 8.360 nan 0.000 0.509 46 T N -2.734 111.696 114.554 -0.207 0.000 2.876 46 T HA 0.457 4.807 4.350 -0.000 0.000 0.277 46 T C 1.093 175.729 174.700 -0.106 0.000 0.997 46 T CA -0.258 61.755 62.100 -0.145 0.000 0.966 46 T CB 1.508 70.285 68.868 -0.151 0.000 1.312 46 T HN 0.012 nan 8.240 nan 0.000 0.598 47 G N -0.632 108.134 108.800 -0.055 0.000 3.189 47 G HA2 0.505 4.465 3.960 -0.000 0.000 0.225 47 G HA3 0.505 4.465 3.960 -0.000 0.000 0.225 47 G C 0.541 175.456 174.900 0.025 0.000 1.159 47 G CA 0.007 45.098 45.100 -0.014 0.000 0.763 47 G HN 1.087 nan 8.290 nan 0.000 0.549 48 A N 0.644 123.477 122.820 0.022 0.000 2.386 48 A HA 0.647 4.966 4.320 -0.000 0.000 0.248 48 A C 0.709 178.468 177.584 0.293 0.000 1.082 48 A CA 0.537 52.653 52.037 0.132 0.000 0.789 48 A CB 0.311 19.402 19.000 0.152 0.000 1.025 48 A HN 0.612 nan 8.150 nan 0.000 0.490 49 T N -1.999 112.749 114.554 0.324 0.000 2.906 49 T HA 0.685 5.034 4.350 -0.000 0.000 0.295 49 T C -0.796 174.038 174.700 0.224 0.000 1.075 49 T CA -0.580 61.727 62.100 0.346 0.000 1.005 49 T CB 1.338 70.317 68.868 0.185 0.000 1.136 49 T HN 1.751 nan 8.240 nan 0.000 0.498 50 V N 0.200 120.162 119.914 0.081 0.000 2.969 50 V HA 0.670 4.790 4.120 -0.000 0.000 0.304 50 V C -1.733 174.356 176.094 -0.009 0.000 1.192 50 V CA -0.653 61.596 62.300 -0.086 0.000 0.962 50 V CB 2.048 33.617 31.823 -0.422 0.000 1.045 50 V HN 1.197 nan 8.190 nan 0.000 0.428 51 E N 5.112 125.293 120.200 -0.031 0.000 2.187 51 E HA 0.690 5.040 4.350 -0.000 0.000 0.268 51 E C -0.947 175.596 176.600 -0.095 0.000 0.896 51 E CA -0.757 55.638 56.400 -0.009 0.000 0.766 51 E CB 1.666 31.349 29.700 -0.030 0.000 1.142 51 E HN 0.695 nan 8.360 nan 0.000 0.408 52 R N 1.887 122.317 120.500 -0.117 0.000 2.795 52 R HA 0.485 4.825 4.340 -0.000 0.000 0.275 52 R C -1.115 174.851 176.300 -0.557 0.000 0.981 52 R CA -0.870 54.986 56.100 -0.407 0.000 0.917 52 R CB 2.442 32.355 30.300 -0.645 0.000 1.202 52 R HN 0.383 nan 8.270 nan 0.000 0.469 53 T N 2.460 116.644 114.554 -0.617 0.000 2.792 53 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 53 T C -1.007 173.382 174.700 -0.519 0.000 0.990 53 T CA -0.383 61.459 62.100 -0.429 0.000 0.960 53 T CB 0.414 69.159 68.868 -0.206 0.000 0.939 53 T HN 0.221 nan 8.240 nan 0.000 0.439 54 F N 1.392 121.345 119.950 0.005 0.000 2.598 54 F HA 0.503 5.030 4.527 -0.000 0.000 0.327 54 F C 0.712 176.515 175.800 0.004 0.000 1.057 54 F CA -1.399 56.603 58.000 0.005 0.000 0.957 54 F CB 1.179 40.189 39.000 0.016 0.000 1.278 54 F HN 0.297 nan 8.300 nan 0.000 0.484 55 N N 0.187 119.016 118.700 0.214 0.000 2.529 55 N HA 0.071 4.810 4.740 -0.000 0.000 0.278 55 N C 0.995 176.574 175.510 0.115 0.000 1.146 55 N CA 0.250 53.374 53.050 0.123 0.000 0.980 55 N CB 1.605 40.143 38.487 0.085 0.000 1.124 55 N HN 0.753 nan 8.380 nan 0.000 0.458 56 S N 0.525 116.278 115.700 0.088 0.000 2.423 56 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 56 S C 1.592 176.196 174.600 0.006 0.000 1.028 56 S CA 1.278 59.500 58.200 0.036 0.000 1.000 56 S CB -0.416 62.836 63.200 0.088 0.000 0.797 56 S HN 0.700 nan 8.310 nan 0.000 0.487 57 G N 0.695 109.511 108.800 0.026 0.000 2.985 57 G HA2 0.188 4.148 3.960 -0.000 0.000 0.209 57 G HA3 0.188 4.148 3.960 -0.000 0.000 0.209 57 G C 0.326 175.222 174.900 -0.007 0.000 1.165 57 G CA -0.443 44.662 45.100 0.009 0.000 0.776 57 G HN 0.566 nan 8.290 nan 0.000 0.541 58 E N 0.171 120.367 120.200 -0.006 0.000 2.392 58 E HA 0.379 4.729 4.350 -0.000 0.000 0.256 58 E C -0.252 176.285 176.600 -0.106 0.000 1.145 58 E CA 0.302 56.681 56.400 -0.035 0.000 0.929 58 E CB 0.738 30.441 29.700 0.005 0.000 0.998 58 E HN 0.102 nan 8.360 nan 0.000 0.442 59 K N 0.869 121.202 120.400 -0.111 0.000 2.395 59 K HA 0.583 4.903 4.320 -0.000 0.000 0.247 59 K C -0.839 175.668 176.600 -0.156 0.000 0.973 59 K CA -0.681 55.532 56.287 -0.124 0.000 0.828 59 K CB 1.540 34.001 32.500 -0.066 0.000 1.272 59 K HN 0.281 nan 8.250 nan 0.000 0.439 60 L N 0.653 121.789 121.223 -0.145 0.000 2.350 60 L HA 0.376 4.716 4.340 -0.000 0.000 0.260 60 L C -0.416 176.421 176.870 -0.055 0.000 1.015 60 L CA -0.846 53.918 54.840 -0.127 0.000 0.821 60 L CB 2.220 44.173 42.059 -0.178 0.000 1.370 60 L HN 0.633 nan 8.230 nan 0.000 0.416 61 E N 2.512 122.695 120.200 -0.027 0.000 2.003 61 E HA 0.047 4.397 4.350 -0.000 0.000 0.279 61 E C -1.013 175.606 176.600 0.031 0.000 1.132 61 E CA -0.620 55.785 56.400 0.010 0.000 0.888 61 E CB 0.448 30.163 29.700 0.025 0.000 1.056 61 E HN 0.433 nan 8.360 nan 0.000 0.399 62 D N 4.859 125.282 120.400 0.037 0.000 2.341 62 D HA 0.155 4.795 4.640 -0.000 0.000 0.245 62 D C 0.538 176.897 176.300 0.098 0.000 1.106 62 D CA -0.220 53.817 54.000 0.061 0.000 0.905 62 D CB 1.126 41.956 40.800 0.051 0.000 1.202 62 D HN 0.402 nan 8.370 nan 0.000 0.426 63 I N -2.497 118.145 120.570 0.120 0.000 3.002 63 I HA 0.516 4.686 4.170 -0.000 0.000 0.310 63 I C -1.530 174.727 176.117 0.233 0.000 1.087 63 I CA -1.482 59.934 61.300 0.192 0.000 1.017 63 I CB 2.220 40.312 38.000 0.154 0.000 1.226 63 I HN 0.258 nan 8.210 nan 0.000 0.443 64 Y N 3.946 124.342 120.300 0.160 0.000 2.331 64 Y HA 0.726 5.276 4.550 -0.000 0.000 0.338 64 Y C -1.354 174.639 175.900 0.156 0.000 0.976 64 Y CA -0.771 57.397 58.100 0.114 0.000 1.137 64 Y CB 1.438 39.941 38.460 0.072 0.000 1.172 64 Y HN 0.425 nan 8.280 nan 0.000 0.478 65 V N 6.822 126.458 119.914 -0.464 0.000 2.525 65 V HA 0.331 4.451 4.120 -0.000 0.000 0.299 65 V C -0.697 175.045 176.094 -0.587 0.000 1.034 65 V CA -1.024 61.041 62.300 -0.391 0.000 0.863 65 V CB 1.662 33.385 31.823 -0.167 0.000 0.999 65 V HN 0.785 nan 8.190 nan 0.000 0.423 66 E N 2.625 122.509 120.200 -0.526 0.000 2.191 66 E HA 0.582 4.932 4.350 -0.000 0.000 0.274 66 E C -0.970 175.519 176.600 -0.184 0.000 0.948 66 E CA -0.491 55.698 56.400 -0.351 0.000 0.802 66 E CB 1.833 31.386 29.700 -0.246 0.000 1.137 66 E HN 0.641 nan 8.360 nan 0.000 0.397 67 T N 4.371 118.851 114.554 -0.122 0.000 2.749 67 T HA 0.454 4.804 4.350 -0.000 0.000 0.287 67 T C -0.396 174.267 174.700 -0.061 0.000 0.970 67 T CA -0.563 61.481 62.100 -0.094 0.000 0.980 67 T CB 0.703 69.527 68.868 -0.073 0.000 0.924 67 T HN 0.373 nan 8.240 nan 0.000 0.456 68 R N 1.724 122.184 120.500 -0.068 0.000 2.854 68 R HA 0.415 4.755 4.340 -0.000 0.000 0.271 68 R C -0.535 175.745 176.300 -0.034 0.000 0.994 68 R CA -0.994 55.086 56.100 -0.034 0.000 0.945 68 R CB 2.045 32.335 30.300 -0.018 0.000 1.194 68 R HN 0.582 nan 8.270 nan 0.000 0.476 69 E N 2.291 122.488 120.200 -0.005 0.000 2.259 69 E HA 0.229 4.579 4.350 -0.000 0.000 0.281 69 E C -0.649 175.965 176.600 0.023 0.000 1.037 69 E CA -0.061 56.344 56.400 0.008 0.000 0.854 69 E CB 0.959 30.673 29.700 0.022 0.000 1.051 69 E HN 0.199 nan 8.360 nan 0.000 0.409 70 L N 2.826 124.077 121.223 0.046 0.000 2.365 70 L HA 0.358 4.697 4.340 -0.000 0.000 0.273 70 L C -0.233 176.813 176.870 0.293 0.000 1.000 70 L CA -0.739 54.177 54.840 0.127 0.000 0.819 70 L CB 1.921 43.974 42.059 -0.010 0.000 1.284 70 L HN 0.434 nan 8.230 nan 0.000 0.418 71 Q N 2.065 122.051 119.800 0.310 0.000 2.290 71 Q HA 0.243 4.583 4.340 -0.000 0.000 0.259 71 Q C -1.326 174.895 176.000 0.370 0.000 0.941 71 Q CA -0.751 55.235 55.803 0.305 0.000 0.912 71 Q CB 1.520 30.341 28.738 0.139 0.000 1.244 71 Q HN 0.503 nan 8.270 nan 0.000 0.441 72 Y N 5.103 125.513 120.300 0.183 0.000 2.544 72 Y HA 0.040 4.590 4.550 -0.000 0.000 0.330 72 Y C -0.258 175.527 175.900 -0.190 0.000 1.136 72 Y CA 0.403 58.327 58.100 -0.293 0.000 1.417 72 Y CB 0.418 38.830 38.460 -0.081 0.000 1.229 72 Y HN 0.781 nan 8.280 nan 0.000 0.532 73 L N 6.178 127.015 121.223 -0.643 0.000 2.347 73 L HA 0.161 4.501 4.340 -0.000 0.000 0.196 73 L C -0.727 175.785 176.870 -0.598 0.000 1.072 73 L CA 0.120 54.667 54.840 -0.487 0.000 0.817 73 L CB -0.024 41.864 42.059 -0.286 0.000 1.029 73 L HN 0.706 nan 8.230 nan 0.000 0.478 74 Y N -3.256 116.585 120.300 -0.766 0.000 2.732 74 Y HA 0.561 5.110 4.550 -0.000 0.000 0.342 74 Y C -3.244 172.538 175.900 -0.197 0.000 1.203 74 Y CA -2.379 55.402 58.100 -0.532 0.000 1.092 74 Y CB 0.062 38.369 38.460 -0.256 0.000 1.345 74 Y HN -0.272 nan 8.280 nan 0.000 0.458 75 P HA 0.309 nan 4.420 nan 0.000 0.284 75 P C -1.344 176.079 177.300 0.205 0.000 1.258 75 P CA -0.222 62.983 63.100 0.176 0.000 0.824 75 P CB 2.446 34.249 31.700 0.172 0.000 1.038 76 E N 1.244 121.519 120.200 0.125 0.000 2.642 76 E HA 0.431 4.780 4.350 -0.000 0.000 0.284 76 E C 0.405 177.046 176.600 0.068 0.000 1.039 76 E CA -0.375 56.100 56.400 0.125 0.000 0.777 76 E CB 0.014 29.807 29.700 0.155 0.000 1.473 76 E HN 0.758 nan 8.360 nan 0.000 0.388 77 G N 3.838 112.670 108.800 0.053 0.000 2.565 77 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.295 77 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.295 77 G C 0.489 175.401 174.900 0.020 0.000 1.165 77 G CA 0.342 45.461 45.100 0.031 0.000 0.977 77 G HN 0.554 nan 8.290 nan 0.000 0.546 78 E N 2.673 122.881 120.200 0.012 0.000 2.419 78 E HA 0.224 4.574 4.350 -0.000 0.000 0.190 78 E C 0.740 177.337 176.600 -0.004 0.000 1.040 78 E CA 0.475 56.874 56.400 -0.001 0.000 0.900 78 E CB 0.346 30.043 29.700 -0.005 0.000 1.054 78 E HN 0.664 nan 8.360 nan 0.000 0.462 79 E N 0.120 120.326 120.200 0.010 0.000 2.299 79 E HA 0.533 4.883 4.350 -0.000 0.000 0.265 79 E C -0.383 176.222 176.600 0.008 0.000 0.911 79 E CA -0.663 55.745 56.400 0.013 0.000 0.789 79 E CB 2.070 31.788 29.700 0.030 0.000 1.246 79 E HN -0.087 nan 8.360 nan 0.000 0.427 80 M N 1.671 121.277 119.600 0.009 0.000 2.253 80 M HA 0.324 4.804 4.480 -0.000 0.000 0.314 80 M C -1.114 175.149 176.300 -0.063 0.000 1.019 80 M CA -0.890 54.389 55.300 -0.037 0.000 0.932 80 M CB 2.123 34.608 32.600 -0.191 0.000 1.606 80 M HN 0.164 nan 8.290 nan 0.000 0.430 81 V N 4.183 123.930 119.914 -0.279 0.000 2.432 81 V HA 0.448 4.568 4.120 -0.000 0.000 0.275 81 V C -0.656 175.208 176.094 -0.383 0.000 1.043 81 V CA -0.114 61.980 62.300 -0.343 0.000 0.925 81 V CB 0.496 31.839 31.823 -0.799 0.000 0.985 81 V HN 0.582 nan 8.190 nan 0.000 0.466 82 F N 3.987 123.934 119.950 -0.005 0.000 2.579 82 F HA 0.756 5.283 4.527 -0.000 0.000 0.324 82 F C 0.051 175.873 175.800 0.037 0.000 1.058 82 F CA -0.973 57.069 58.000 0.069 0.000 0.944 82 F CB 2.049 41.133 39.000 0.141 0.000 1.245 82 F HN 0.381 nan 8.300 nan 0.000 0.477 83 M N 2.219 121.950 119.600 0.218 0.000 2.243 83 M HA 0.290 4.770 4.480 -0.000 0.000 0.324 83 M C -1.095 175.211 176.300 0.010 0.000 1.031 83 M CA -0.550 54.771 55.300 0.035 0.000 0.949 83 M CB 1.139 33.706 32.600 -0.056 0.000 1.615 83 M HN 0.469 nan 8.290 nan 0.000 0.430 84 D N 4.457 124.837 120.400 -0.034 0.000 2.343 84 D HA 0.112 4.752 4.640 -0.000 0.000 0.255 84 D C 0.469 176.582 176.300 -0.311 0.000 1.187 84 D CA 0.143 54.131 54.000 -0.020 0.000 0.875 84 D CB 0.799 41.675 40.800 0.126 0.000 1.136 84 D HN 0.838 nan 8.370 nan 0.000 0.469 85 L N 3.175 124.274 121.223 -0.208 0.000 2.610 85 L HA -0.037 4.303 4.340 -0.000 0.000 0.232 85 L C 1.702 178.540 176.870 -0.053 0.000 1.149 85 L CA 0.360 55.047 54.840 -0.254 0.000 0.872 85 L CB -0.058 41.968 42.059 -0.055 0.000 0.992 85 L HN 0.404 nan 8.230 nan 0.000 0.447 86 E N -0.158 120.041 120.200 -0.003 0.000 2.288 86 E HA -0.080 4.269 4.350 -0.000 0.000 0.200 86 E C 1.957 178.669 176.600 0.187 0.000 0.880 86 E CA 1.241 57.712 56.400 0.118 0.000 0.971 86 E CB 0.168 29.919 29.700 0.085 0.000 0.954 86 E HN 0.211 nan 8.360 nan 0.000 0.489 87 T N -2.786 111.845 114.554 0.129 0.000 3.037 87 T HA 0.033 4.383 4.350 -0.000 0.000 0.251 87 T C 0.112 174.938 174.700 0.209 0.000 1.079 87 T CA 0.279 62.472 62.100 0.156 0.000 1.067 87 T CB -0.367 68.569 68.868 0.114 0.000 0.948 87 T HN 0.206 nan 8.240 nan 0.000 0.496 88 Y N 1.074 121.394 120.300 0.033 0.000 4.177 88 Y HA -0.186 4.363 4.550 -0.000 0.000 0.227 88 Y C 0.375 176.244 175.900 -0.051 0.000 1.154 88 Y CA 0.535 58.639 58.100 0.007 0.000 1.887 88 Y CB -2.198 36.267 38.460 0.008 0.000 1.594 88 Y HN 0.595 nan 8.280 nan 0.000 0.668 89 E N 1.030 121.170 120.200 -0.100 0.000 2.249 89 E HA 0.284 4.634 4.350 -0.000 0.000 0.280 89 E C 0.012 176.312 176.600 -0.500 0.000 1.016 89 E CA -0.624 55.597 56.400 -0.298 0.000 0.830 89 E CB 0.881 30.337 29.700 -0.407 0.000 1.081 89 E HN 0.368 nan 8.360 nan 0.000 0.395 90 Q N 3.648 123.173 119.800 -0.458 0.000 2.243 90 Q HA 0.316 4.656 4.340 -0.000 0.000 0.252 90 Q C -1.590 174.103 176.000 -0.512 0.000 0.909 90 Q CA -0.497 55.108 55.803 -0.330 0.000 0.922 90 Q CB 0.635 29.294 28.738 -0.132 0.000 1.215 90 Q HN 0.410 nan 8.270 nan 0.000 0.427 91 F N 1.281 121.264 119.950 0.055 0.000 2.540 91 F HA 0.572 5.099 4.527 -0.000 0.000 0.317 91 F C -0.203 175.646 175.800 0.082 0.000 1.104 91 F CA -0.871 57.165 58.000 0.059 0.000 0.913 91 F CB 2.070 41.100 39.000 0.049 0.000 1.170 91 F HN 0.596 nan 8.300 nan 0.000 0.450 92 A N 3.266 126.228 122.820 0.238 0.000 2.280 92 A HA 0.711 5.031 4.320 -0.000 0.000 0.320 92 A C -1.031 176.646 177.584 0.155 0.000 1.366 92 A CA -0.558 51.566 52.037 0.146 0.000 0.938 92 A CB 0.126 19.177 19.000 0.085 0.000 1.157 92 A HN 0.534 nan 8.150 nan 0.000 0.536 93 V N 5.046 125.068 119.914 0.180 0.000 2.398 93 V HA 0.312 4.431 4.120 -0.000 0.000 0.286 93 V C -2.327 173.799 176.094 0.052 0.000 1.026 93 V CA -1.878 60.486 62.300 0.106 0.000 0.868 93 V CB 1.541 33.425 31.823 0.102 0.000 0.982 93 V HN 0.711 nan 8.190 nan 0.000 0.443 94 P HA 0.177 nan 4.420 nan 0.000 0.265 94 P C 0.679 177.955 177.300 -0.041 0.000 1.193 94 P CA 0.031 63.123 63.100 -0.013 0.000 0.765 94 P CB 0.507 32.194 31.700 -0.021 0.000 0.823 95 R N 1.660 122.128 120.500 -0.054 0.000 2.127 95 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 95 R C 1.945 178.189 176.300 -0.093 0.000 1.134 95 R CA 1.967 58.010 56.100 -0.095 0.000 0.975 95 R CB -0.694 29.551 30.300 -0.092 0.000 0.865 95 R HN 0.582 nan 8.270 nan 0.000 0.447 96 S N 0.439 116.099 115.700 -0.067 0.000 2.507 96 S HA -0.068 4.402 4.470 -0.000 0.000 0.235 96 S C 1.603 176.160 174.600 -0.071 0.000 0.988 96 S CA 0.681 58.844 58.200 -0.061 0.000 0.944 96 S CB -0.036 63.135 63.200 -0.048 0.000 0.762 96 S HN 0.307 nan 8.310 nan 0.000 0.526 97 R N 0.459 120.909 120.500 -0.084 0.000 2.334 97 R HA 0.299 4.639 4.340 -0.000 0.000 0.216 97 R C -0.720 175.506 176.300 -0.123 0.000 0.905 97 R CA -0.000 56.039 56.100 -0.101 0.000 1.064 97 R CB 0.503 30.738 30.300 -0.107 0.000 1.046 97 R HN 0.266 nan 8.270 nan 0.000 0.508 98 V N 1.891 121.726 119.914 -0.132 0.000 2.347 98 V HA 0.186 4.306 4.120 -0.000 0.000 0.280 98 V C 0.266 176.310 176.094 -0.084 0.000 1.021 98 V CA -0.818 61.379 62.300 -0.172 0.000 0.847 98 V CB 1.883 33.507 31.823 -0.331 0.000 0.990 98 V HN -0.145 nan 8.190 nan 0.000 0.444 99 V N 4.512 124.430 119.914 0.007 0.000 2.572 99 V HA 0.383 4.503 4.120 -0.000 0.000 0.291 99 V C 1.396 177.624 176.094 0.223 0.000 1.039 99 V CA 1.003 63.357 62.300 0.089 0.000 1.055 99 V CB 0.576 32.452 31.823 0.088 0.000 0.969 99 V HN 1.278 nan 8.190 nan 0.000 0.482 100 G N 4.284 113.214 108.800 0.217 0.000 2.305 100 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.287 100 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.287 100 G C 1.012 176.141 174.900 0.382 0.000 1.036 100 G CA 0.570 45.899 45.100 0.382 0.000 0.887 100 G HN 1.423 nan 8.290 nan 0.000 0.505 101 A N 0.489 123.365 122.820 0.093 0.000 1.958 101 A HA -0.118 4.202 4.320 -0.000 0.000 0.221 101 A C 2.249 179.797 177.584 -0.061 0.000 1.178 101 A CA 2.165 54.128 52.037 -0.123 0.000 0.642 101 A CB -0.201 18.666 19.000 -0.223 0.000 0.816 101 A HN 1.025 nan 8.150 nan 0.000 0.453 102 E N -0.994 119.093 120.200 -0.188 0.000 2.478 102 E HA -0.099 4.251 4.350 -0.000 0.000 0.198 102 E C 0.384 176.705 176.600 -0.465 0.000 1.046 102 E CA 0.563 56.739 56.400 -0.374 0.000 0.870 102 E CB -0.405 28.961 29.700 -0.557 0.000 0.818 102 E HN 0.631 nan 8.360 nan 0.000 0.527 103 F N -0.045 120.009 119.950 0.174 0.000 2.639 103 F HA 0.306 4.833 4.527 -0.000 0.000 0.302 103 F C 0.070 175.936 175.800 0.110 0.000 1.097 103 F CA -0.807 57.266 58.000 0.121 0.000 1.294 103 F CB 0.032 39.072 39.000 0.067 0.000 1.027 103 F HN -0.207 nan 8.300 nan 0.000 0.550 104 F N 2.059 122.038 119.950 0.049 0.000 2.421 104 F HA 0.276 4.803 4.527 -0.000 0.000 0.358 104 F C 0.669 176.556 175.800 0.146 0.000 1.115 104 F CA -0.885 57.124 58.000 0.015 0.000 1.160 104 F CB 0.515 39.317 39.000 -0.329 0.000 1.123 104 F HN -0.200 nan 8.300 nan 0.000 0.508 105 K N 3.781 124.341 120.400 0.266 0.000 2.143 105 K HA 0.236 4.556 4.320 -0.000 0.000 0.272 105 K C -0.204 176.600 176.600 0.340 0.000 1.001 105 K CA -0.561 55.877 56.287 0.253 0.000 0.915 105 K CB 0.716 33.296 32.500 0.133 0.000 1.047 105 K HN 0.604 nan 8.250 nan 0.000 0.458 106 E N 1.337 121.664 120.200 0.213 0.000 2.465 106 E HA 0.002 4.351 4.350 -0.000 0.000 0.260 106 E C 0.635 177.257 176.600 0.037 0.000 0.980 106 E CA 1.273 57.663 56.400 -0.018 0.000 0.927 106 E CB 0.402 30.021 29.700 -0.135 0.000 0.934 106 E HN 0.947 nan 8.360 nan 0.000 0.459 107 G N 2.682 111.500 108.800 0.030 0.000 2.232 107 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.226 107 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.226 107 G C 0.244 175.208 174.900 0.107 0.000 0.996 107 G CA 0.184 45.320 45.100 0.059 0.000 0.626 107 G HN 0.517 nan 8.290 nan 0.000 0.509 108 M N 2.126 121.820 119.600 0.156 0.000 2.243 108 M HA 0.663 5.143 4.480 -0.000 0.000 0.341 108 M C 0.512 176.909 176.300 0.162 0.000 1.130 108 M CA 0.227 55.589 55.300 0.104 0.000 1.162 108 M CB 0.436 33.041 32.600 0.008 0.000 1.497 108 M HN 0.655 nan 8.290 nan 0.000 0.456 109 T N 0.769 115.380 114.554 0.095 0.000 2.867 109 T HA 0.921 5.271 4.350 -0.000 0.000 0.282 109 T C -0.325 174.434 174.700 0.098 0.000 1.000 109 T CA -0.369 61.810 62.100 0.131 0.000 1.042 109 T CB 1.221 70.137 68.868 0.081 0.000 0.973 109 T HN 1.160 nan 8.240 nan 0.000 0.465 110 A N 2.508 125.425 122.820 0.162 0.000 2.530 110 A HA 0.793 5.113 4.320 -0.000 0.000 0.288 110 A C -1.079 176.527 177.584 0.036 0.000 1.172 110 A CA -1.161 50.945 52.037 0.115 0.000 0.733 110 A CB 1.302 20.485 19.000 0.304 0.000 1.320 110 A HN 0.897 nan 8.150 nan 0.000 0.419 111 L N 1.205 122.426 121.223 -0.004 0.000 2.282 111 L HA 0.603 4.942 4.340 -0.000 0.000 0.288 111 L C 0.588 177.391 176.870 -0.111 0.000 1.033 111 L CA -0.537 54.273 54.840 -0.049 0.000 0.807 111 L CB 1.602 43.638 42.059 -0.038 0.000 1.209 111 L HN 0.844 nan 8.230 nan 0.000 0.423 112 G N 1.731 110.437 108.800 -0.157 0.000 2.372 112 G HA2 0.398 4.358 3.960 -0.000 0.000 0.323 112 G HA3 0.398 4.358 3.960 -0.000 0.000 0.323 112 G C -0.918 173.867 174.900 -0.191 0.000 1.152 112 G CA -0.449 44.514 45.100 -0.229 0.000 0.906 112 G HN 0.490 nan 8.290 nan 0.000 0.460 113 D N 2.873 123.161 120.400 -0.187 0.000 2.313 113 D HA 0.237 4.877 4.640 -0.000 0.000 0.239 113 D C 0.300 176.495 176.300 -0.176 0.000 1.142 113 D CA 0.024 53.927 54.000 -0.161 0.000 0.847 113 D CB 1.582 42.299 40.800 -0.138 0.000 1.082 113 D HN 0.076 nan 8.370 nan 0.000 0.480 114 M N 2.624 122.122 119.600 -0.169 0.000 2.180 114 M HA 0.239 4.719 4.480 -0.000 0.000 0.350 114 M C -0.710 175.560 176.300 -0.050 0.000 1.125 114 M CA -0.842 54.365 55.300 -0.155 0.000 1.031 114 M CB 0.830 33.327 32.600 -0.171 0.000 1.623 114 M HN 0.293 nan 8.290 nan 0.000 0.451 115 Y N 2.214 122.422 120.300 -0.153 0.000 2.361 115 Y HA 0.316 4.866 4.550 -0.000 0.000 0.337 115 Y C 0.179 176.050 175.900 -0.048 0.000 0.965 115 Y CA -0.588 57.454 58.100 -0.097 0.000 1.091 115 Y CB 1.087 39.491 38.460 -0.094 0.000 1.182 115 Y HN 0.927 nan 8.280 nan 0.000 0.450 116 E N 4.022 123.920 120.200 -0.504 0.000 2.476 116 E HA -0.274 4.076 4.350 -0.000 0.000 0.251 116 E C 1.011 177.520 176.600 -0.151 0.000 1.130 116 E CA 0.916 57.077 56.400 -0.398 0.000 0.736 116 E CB -1.419 27.938 29.700 -0.572 0.000 1.298 116 E HN 1.291 nan 8.360 nan 0.000 0.400 117 G N -0.691 108.066 108.800 -0.072 0.000 2.179 117 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.260 117 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.260 117 G C 0.057 174.952 174.900 -0.008 0.000 0.977 117 G CA 0.790 45.895 45.100 0.009 0.000 0.641 117 G HN 0.223 nan 8.290 nan 0.000 0.533 118 Q N -0.247 119.488 119.800 -0.109 0.000 2.394 118 Q HA 0.511 4.851 4.340 -0.000 0.000 0.273 118 Q C -2.904 172.910 176.000 -0.309 0.000 1.089 118 Q CA -2.103 53.570 55.803 -0.216 0.000 0.812 118 Q CB 2.261 30.966 28.738 -0.056 0.000 1.353 118 Q HN 0.143 nan 8.270 nan 0.000 0.438 119 P HA 0.173 nan 4.420 nan 0.000 0.271 119 P C 0.412 177.582 177.300 -0.217 0.000 1.220 119 P CA 0.100 62.968 63.100 -0.385 0.000 0.768 119 P CB 0.349 31.752 31.700 -0.495 0.000 0.848 120 I N -0.090 120.379 120.570 -0.169 0.000 4.070 120 I HA 0.406 4.576 4.170 -0.000 0.000 0.328 120 I C 0.412 176.441 176.117 -0.146 0.000 1.298 120 I CA 0.297 61.521 61.300 -0.126 0.000 1.173 120 I CB 0.245 38.185 38.000 -0.100 0.000 1.051 120 I HN 0.138 nan 8.210 nan 0.000 0.409 121 K N 1.034 121.331 120.400 -0.172 0.000 2.572 121 K HA 0.602 4.922 4.320 -0.000 0.000 0.263 121 K C -1.944 174.538 176.600 -0.197 0.000 0.932 121 K CA -0.556 55.633 56.287 -0.162 0.000 0.838 121 K CB 3.236 35.657 32.500 -0.131 0.000 1.366 121 K HN -0.080 nan 8.250 nan 0.000 0.425 122 V N 2.388 122.185 119.914 -0.195 0.000 2.483 122 V HA 0.477 4.597 4.120 -0.000 0.000 0.297 122 V C -0.931 175.130 176.094 -0.054 0.000 1.027 122 V CA -0.605 61.562 62.300 -0.221 0.000 0.855 122 V CB 1.925 33.475 31.823 -0.454 0.000 0.995 122 V HN 0.833 nan 8.190 nan 0.000 0.424 123 T N 7.438 121.994 114.554 0.003 0.000 2.809 123 T HA 0.505 4.854 4.350 -0.000 0.000 0.284 123 T C -2.685 172.080 174.700 0.109 0.000 0.992 123 T CA -1.102 61.043 62.100 0.075 0.000 0.957 123 T CB 2.328 71.204 68.868 0.012 0.000 0.942 123 T HN 0.491 nan 8.240 nan 0.000 0.439 124 P HA 0.439 nan 4.420 nan 0.000 0.279 124 P C -2.873 174.401 177.300 -0.043 0.000 1.276 124 P CA -2.023 61.061 63.100 -0.027 0.000 0.801 124 P CB -0.235 31.308 31.700 -0.263 0.000 1.127 125 P HA -0.004 nan 4.420 nan 0.000 0.269 125 P C 1.354 178.617 177.300 -0.063 0.000 1.215 125 P CA 0.421 63.484 63.100 -0.061 0.000 0.780 125 P CB -0.125 31.533 31.700 -0.069 0.000 0.898 126 T N -1.415 113.108 114.554 -0.052 0.000 2.759 126 T HA -0.061 4.289 4.350 -0.000 0.000 0.269 126 T C 0.700 175.348 174.700 -0.086 0.000 1.042 126 T CA 1.078 63.144 62.100 -0.056 0.000 1.140 126 T CB -0.465 68.374 68.868 -0.047 0.000 0.864 126 T HN 0.158 nan 8.240 nan 0.000 0.455 127 V N 2.612 122.472 119.914 -0.090 0.000 2.487 127 V HA 0.676 4.796 4.120 -0.000 0.000 0.298 127 V C -0.194 175.835 176.094 -0.108 0.000 1.028 127 V CA -1.032 61.201 62.300 -0.113 0.000 0.860 127 V CB 1.724 33.485 31.823 -0.104 0.000 0.991 127 V HN 0.504 nan 8.190 nan 0.000 0.427 128 V N 1.644 121.484 119.914 -0.123 0.000 2.960 128 V HA 0.729 4.849 4.120 -0.000 0.000 0.315 128 V C -0.585 175.462 176.094 -0.078 0.000 1.087 128 V CA -0.842 61.398 62.300 -0.099 0.000 0.982 128 V CB 2.252 34.008 31.823 -0.111 0.000 1.039 128 V HN 0.841 nan 8.190 nan 0.000 0.437 129 E N 2.707 122.879 120.200 -0.046 0.000 2.151 129 E HA 0.718 5.068 4.350 -0.000 0.000 0.275 129 E C -1.312 175.295 176.600 0.011 0.000 0.936 129 E CA -0.500 55.887 56.400 -0.022 0.000 0.777 129 E CB 2.178 31.869 29.700 -0.016 0.000 1.108 129 E HN 0.591 nan 8.360 nan 0.000 0.401 130 L N 2.269 123.512 121.223 0.034 0.000 2.409 130 L HA 0.457 4.797 4.340 -0.000 0.000 0.262 130 L C -0.347 176.567 176.870 0.074 0.000 0.992 130 L CA -1.007 53.874 54.840 0.068 0.000 0.817 130 L CB 2.312 44.439 42.059 0.113 0.000 1.350 130 L HN 0.341 nan 8.230 nan 0.000 0.411 131 K N 1.151 121.595 120.400 0.072 0.000 2.205 131 K HA 0.472 4.792 4.320 -0.000 0.000 0.279 131 K C -0.963 175.682 176.600 0.074 0.000 1.027 131 K CA -0.526 55.802 56.287 0.068 0.000 0.932 131 K CB 1.523 34.056 32.500 0.055 0.000 1.032 131 K HN 0.339 nan 8.250 nan 0.000 0.466 132 V N 5.875 125.832 119.914 0.072 0.000 2.455 132 V HA 0.010 4.130 4.120 -0.000 0.000 0.273 132 V C 1.049 177.173 176.094 0.049 0.000 1.045 132 V CA -0.166 62.173 62.300 0.065 0.000 0.976 132 V CB 1.072 32.930 31.823 0.059 0.000 0.993 132 V HN 0.805 nan 8.190 nan 0.000 0.475 133 V N 0.618 120.559 119.914 0.045 0.000 3.565 133 V HA 0.421 4.541 4.120 -0.000 0.000 0.260 133 V C 0.295 176.405 176.094 0.027 0.000 1.231 133 V CA 0.576 62.897 62.300 0.035 0.000 1.100 133 V CB 0.492 32.336 31.823 0.035 0.000 0.807 133 V HN 0.782 nan 8.190 nan 0.000 0.454 134 D N -0.586 119.829 120.400 0.025 0.000 2.891 134 D HA 0.598 5.237 4.640 -0.000 0.000 0.224 134 D C -0.969 175.337 176.300 0.010 0.000 1.321 134 D CA 0.304 54.313 54.000 0.016 0.000 0.929 134 D CB 2.125 42.934 40.800 0.014 0.000 1.551 134 D HN 0.246 nan 8.370 nan 0.000 0.574 135 T N 2.505 117.061 114.554 0.003 0.000 2.977 135 T HA 0.511 4.861 4.350 -0.000 0.000 0.345 135 T C -2.918 171.775 174.700 -0.011 0.000 1.562 135 T CA -1.202 60.893 62.100 -0.009 0.000 1.090 135 T CB 1.387 70.244 68.868 -0.019 0.000 1.383 135 T HN 0.068 nan 8.240 nan 0.000 0.484 136 P HA 0.277 nan 4.420 nan 0.000 0.264 136 P C -2.597 174.695 177.300 -0.013 0.000 1.193 136 P CA -0.764 62.327 63.100 -0.014 0.000 0.763 136 P CB -0.095 31.593 31.700 -0.020 0.000 0.810 137 P HA 0.171 nan 4.420 nan 0.000 0.271 137 P C 0.752 178.052 177.300 0.001 0.000 1.218 137 P CA 0.841 63.942 63.100 0.002 0.000 0.780 137 P CB 0.424 32.128 31.700 0.006 0.000 0.901 138 G N 1.774 110.579 108.800 0.009 0.000 2.569 138 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.259 138 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.259 138 G C 0.372 175.272 174.900 0.000 0.000 1.263 138 G CA 0.005 45.112 45.100 0.013 0.000 0.928 138 G HN 0.683 nan 8.290 nan 0.000 0.572 139 V N -1.887 118.029 119.914 0.003 0.000 3.273 139 V HA 0.519 4.639 4.120 -0.000 0.000 0.379 139 V C 1.056 177.141 176.094 -0.015 0.000 1.256 139 V CA 0.819 63.114 62.300 -0.007 0.000 1.455 139 V CB -0.655 31.170 31.823 0.004 0.000 1.247 139 V HN 0.525 nan 8.190 nan 0.000 0.469 140 R N 2.018 122.506 120.500 -0.020 0.000 4.071 140 R HA 0.439 4.778 4.340 -0.000 0.000 0.220 140 R C 1.027 177.309 176.300 -0.030 0.000 1.614 140 R CA 0.126 56.215 56.100 -0.020 0.000 1.505 140 R CB 0.672 30.963 30.300 -0.014 0.000 1.384 140 R HN 0.705 nan 8.270 nan 0.000 0.758 141 G N 0.518 109.297 108.800 -0.034 0.000 2.569 141 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.249 141 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.249 141 G C 0.731 175.612 174.900 -0.032 0.000 1.216 141 G CA -0.544 44.531 45.100 -0.043 0.000 0.845 141 G HN 0.536 nan 8.290 nan 0.000 0.568 142 D N -1.017 119.363 120.400 -0.033 0.000 2.317 142 D HA -0.070 4.570 4.640 -0.000 0.000 0.211 142 D C 1.176 177.464 176.300 -0.020 0.000 0.966 142 D CA 1.010 54.995 54.000 -0.024 0.000 0.876 142 D CB -0.206 40.580 40.800 -0.023 0.000 0.927 142 D HN 0.410 nan 8.370 nan 0.000 0.519 143 T N -3.141 111.400 114.554 -0.022 0.000 2.949 143 T HA 0.417 4.766 4.350 -0.000 0.000 0.287 143 T C 1.363 176.053 174.700 -0.016 0.000 1.034 143 T CA -0.748 61.342 62.100 -0.017 0.000 1.018 143 T CB 2.048 70.905 68.868 -0.018 0.000 1.135 143 T HN -0.211 nan 8.240 nan 0.000 0.532 144 V N 1.091 120.997 119.914 -0.012 0.000 2.323 144 V HA -0.054 4.066 4.120 -0.000 0.000 0.244 144 V C 2.388 178.476 176.094 -0.010 0.000 1.041 144 V CA 1.993 64.287 62.300 -0.010 0.000 1.025 144 V CB -0.662 31.157 31.823 -0.006 0.000 0.656 144 V HN 1.006 nan 8.190 nan 0.000 0.451 145 S N -0.749 114.945 115.700 -0.010 0.000 2.559 145 S HA 0.319 4.789 4.470 -0.000 0.000 0.226 145 S C 1.024 175.616 174.600 -0.014 0.000 1.000 145 S CA 0.252 58.446 58.200 -0.009 0.000 0.948 145 S CB 0.563 63.760 63.200 -0.005 0.000 0.870 145 S HN 0.611 nan 8.310 nan 0.000 0.497 146 G N 0.645 109.433 108.800 -0.020 0.000 2.664 146 G HA2 0.412 4.372 3.960 -0.000 0.000 0.242 146 G HA3 0.412 4.372 3.960 -0.000 0.000 0.242 146 G C 0.722 175.599 174.900 -0.038 0.000 1.225 146 G CA -0.015 45.069 45.100 -0.028 0.000 0.849 146 G HN 0.355 nan 8.290 nan 0.000 0.581 147 G N -1.151 107.619 108.800 -0.049 0.000 3.393 147 G HA2 0.427 4.387 3.960 -0.000 0.000 0.255 147 G HA3 0.427 4.387 3.960 -0.000 0.000 0.255 147 G C 0.568 175.390 174.900 -0.130 0.000 1.097 147 G CA 0.793 45.851 45.100 -0.069 0.000 0.780 147 G HN 1.077 nan 8.290 nan 0.000 0.540 148 S N -0.269 115.357 115.700 -0.125 0.000 2.661 148 S HA 0.822 5.292 4.470 -0.000 0.000 0.285 148 S C -0.873 173.649 174.600 -0.132 0.000 1.138 148 S CA -0.837 57.259 58.200 -0.173 0.000 0.855 148 S CB 2.550 65.650 63.200 -0.168 0.000 1.136 148 S HN 0.369 nan 8.310 nan 0.000 0.484 149 K N -0.987 119.325 120.400 -0.147 0.000 2.512 149 K HA 0.705 5.025 4.320 -0.000 0.000 0.263 149 K C -3.541 173.006 176.600 -0.089 0.000 0.966 149 K CA -2.355 53.872 56.287 -0.100 0.000 0.851 149 K CB 1.273 33.717 32.500 -0.095 0.000 1.395 149 K HN 0.310 nan 8.250 nan 0.000 0.440 150 P HA 0.189 nan 4.420 nan 0.000 0.275 150 P C -1.387 175.896 177.300 -0.029 0.000 1.227 150 P CA -0.360 62.721 63.100 -0.033 0.000 0.781 150 P CB 1.170 32.860 31.700 -0.017 0.000 0.906 151 A N 2.004 124.818 122.820 -0.011 0.000 2.381 151 A HA 0.575 4.895 4.320 -0.000 0.000 0.299 151 A C -0.463 177.141 177.584 0.033 0.000 1.049 151 A CA -0.399 51.640 52.037 0.003 0.000 0.715 151 A CB 0.686 19.682 19.000 -0.007 0.000 1.222 151 A HN 0.384 nan 8.150 nan 0.000 0.428 152 T N 3.715 118.288 114.554 0.031 0.000 2.780 152 T HA 0.493 4.843 4.350 -0.000 0.000 0.294 152 T C 0.345 175.079 174.700 0.056 0.000 0.949 152 T CA 0.067 62.192 62.100 0.040 0.000 1.074 152 T CB 0.107 68.991 68.868 0.027 0.000 0.910 152 T HN 0.456 nan 8.240 nan 0.000 0.501 153 L N 2.652 123.922 121.223 0.077 0.000 2.431 153 L HA 0.362 4.702 4.340 -0.000 0.000 0.260 153 L C 2.092 179.007 176.870 0.076 0.000 1.098 153 L CA -0.838 54.059 54.840 0.095 0.000 0.800 153 L CB 0.568 42.718 42.059 0.152 0.000 1.210 153 L HN 0.768 nan 8.230 nan 0.000 0.465 154 E N -0.814 119.434 120.200 0.080 0.000 2.331 154 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 154 E C 1.183 177.825 176.600 0.071 0.000 1.008 154 E CA 1.594 58.035 56.400 0.068 0.000 0.843 154 E CB -0.267 29.474 29.700 0.069 0.000 0.761 154 E HN 0.852 nan 8.360 nan 0.000 0.507 155 T N -3.898 110.704 114.554 0.081 0.000 3.081 155 T HA 0.381 4.731 4.350 -0.000 0.000 0.250 155 T C 1.555 176.272 174.700 0.028 0.000 1.100 155 T CA 0.355 62.498 62.100 0.071 0.000 1.038 155 T CB 0.597 69.512 68.868 0.079 0.000 0.962 155 T HN 0.435 nan 8.240 nan 0.000 0.516 156 G N 1.178 109.993 108.800 0.024 0.000 2.232 156 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.226 156 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.226 156 G C 0.395 175.285 174.900 -0.018 0.000 0.996 156 G CA -0.160 44.942 45.100 0.003 0.000 0.626 156 G HN 1.144 nan 8.290 nan 0.000 0.509 157 A N -0.126 122.668 122.820 -0.043 0.000 2.425 157 A HA 0.650 4.970 4.320 -0.000 0.000 0.242 157 A C 0.320 177.927 177.584 0.037 0.000 1.077 157 A CA 0.742 52.734 52.037 -0.075 0.000 0.781 157 A CB 0.908 19.758 19.000 -0.250 0.000 1.020 157 A HN 1.228 nan 8.150 nan 0.000 0.494 158 V N 2.528 122.472 119.914 0.050 0.000 2.487 158 V HA 0.584 4.704 4.120 -0.000 0.000 0.298 158 V C -0.079 176.083 176.094 0.113 0.000 1.028 158 V CA -0.270 62.073 62.300 0.071 0.000 0.860 158 V CB 1.153 32.997 31.823 0.035 0.000 0.991 158 V HN 1.165 nan 8.190 nan 0.000 0.427 159 V N 1.714 121.696 119.914 0.113 0.000 3.078 159 V HA 0.671 4.791 4.120 -0.000 0.000 0.311 159 V C -0.878 175.238 176.094 0.036 0.000 1.138 159 V CA -0.905 61.461 62.300 0.109 0.000 1.007 159 V CB 2.310 34.230 31.823 0.162 0.000 1.045 159 V HN 0.667 nan 8.190 nan 0.000 0.432 160 Q N 1.725 121.530 119.800 0.009 0.000 2.288 160 Q HA 0.612 4.952 4.340 -0.000 0.000 0.254 160 Q C -0.193 175.712 176.000 -0.158 0.000 0.932 160 Q CA -0.044 55.721 55.803 -0.063 0.000 0.902 160 Q CB 1.669 30.374 28.738 -0.055 0.000 1.203 160 Q HN 1.242 nan 8.270 nan 0.000 0.415 161 V N -0.156 119.592 119.914 -0.277 0.000 3.040 161 V HA 0.696 4.816 4.120 -0.000 0.000 0.312 161 V C -2.722 173.012 176.094 -0.600 0.000 1.115 161 V CA -2.941 59.005 62.300 -0.589 0.000 0.998 161 V CB 1.878 33.417 31.823 -0.472 0.000 1.042 161 V HN 0.483 nan 8.190 nan 0.000 0.433 162 P HA 0.257 nan 4.420 nan 0.000 0.269 162 P C 1.051 177.916 177.300 -0.724 0.000 1.217 162 P CA -0.039 62.532 63.100 -0.882 0.000 0.783 162 P CB 0.461 31.219 31.700 -1.570 0.000 0.898 163 L N 0.863 121.783 121.223 -0.505 0.000 2.265 163 L HA -0.145 4.195 4.340 -0.000 0.000 0.215 163 L C 1.845 178.616 176.870 -0.165 0.000 1.117 163 L CA 1.427 56.114 54.840 -0.256 0.000 0.782 163 L CB -0.868 41.120 42.059 -0.118 0.000 0.914 163 L HN 0.455 nan 8.230 nan 0.000 0.441 164 F N -1.657 118.266 119.950 -0.045 0.000 2.811 164 F HA 0.207 4.734 4.527 -0.000 0.000 0.301 164 F C 0.779 176.568 175.800 -0.017 0.000 1.151 164 F CA -0.755 57.232 58.000 -0.022 0.000 1.412 164 F CB -1.456 37.540 39.000 -0.007 0.000 1.113 164 F HN -0.302 nan 8.300 nan 0.000 0.579 165 V N 2.796 122.695 119.914 -0.025 0.000 2.530 165 V HA 0.204 4.324 4.120 -0.000 0.000 0.282 165 V C 0.106 176.216 176.094 0.025 0.000 1.048 165 V CA -0.548 61.780 62.300 0.047 0.000 0.997 165 V CB 1.022 32.785 31.823 -0.099 0.000 0.987 165 V HN 0.164 nan 8.190 nan 0.000 0.477 166 E N 4.864 125.101 120.200 0.062 0.000 2.281 166 E HA 0.471 4.821 4.350 -0.000 0.000 0.262 166 E C -2.670 173.953 176.600 0.038 0.000 0.933 166 E CA -2.408 54.017 56.400 0.041 0.000 0.809 166 E CB 1.458 31.188 29.700 0.050 0.000 1.242 166 E HN 0.338 nan 8.360 nan 0.000 0.418 167 P HA 0.060 nan 4.420 nan 0.000 0.265 167 P C 0.664 177.985 177.300 0.035 0.000 1.193 167 P CA 1.164 64.281 63.100 0.028 0.000 0.765 167 P CB 0.340 32.053 31.700 0.021 0.000 0.823 168 G N 1.482 110.305 108.800 0.039 0.000 2.217 168 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.246 168 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.246 168 G C 0.219 175.148 174.900 0.047 0.000 0.990 168 G CA -0.181 44.943 45.100 0.039 0.000 0.627 168 G HN 0.594 nan 8.290 nan 0.000 0.522 169 E N 0.420 120.655 120.200 0.058 0.000 2.354 169 E HA 0.474 4.824 4.350 -0.000 0.000 0.269 169 E C 0.229 176.876 176.600 0.078 0.000 1.036 169 E CA -0.472 55.971 56.400 0.072 0.000 0.876 169 E CB 1.032 30.788 29.700 0.094 0.000 1.009 169 E HN 0.124 nan 8.360 nan 0.000 0.416 170 V N 6.349 126.307 119.914 0.073 0.000 2.432 170 V HA 0.263 4.383 4.120 -0.000 0.000 0.275 170 V C 0.420 176.562 176.094 0.081 0.000 1.043 170 V CA -0.220 62.121 62.300 0.067 0.000 0.925 170 V CB 0.435 32.285 31.823 0.045 0.000 0.985 170 V HN 0.514 nan 8.190 nan 0.000 0.466 171 I N 1.846 122.468 120.570 0.087 0.000 3.023 171 I HA 0.701 4.871 4.170 -0.000 0.000 0.312 171 I C -0.441 175.663 176.117 -0.022 0.000 1.056 171 I CA -1.206 60.144 61.300 0.083 0.000 1.033 171 I CB 2.099 40.239 38.000 0.234 0.000 1.233 171 I HN 0.351 nan 8.210 nan 0.000 0.462 172 K N 2.252 122.563 120.400 -0.148 0.000 2.185 172 K HA 0.680 4.999 4.320 -0.000 0.000 0.269 172 K C -1.348 175.113 176.600 -0.231 0.000 0.987 172 K CA -0.725 55.453 56.287 -0.182 0.000 0.865 172 K CB 2.360 34.733 32.500 -0.211 0.000 1.090 172 K HN 0.422 nan 8.250 nan 0.000 0.450 173 V N 2.310 122.103 119.914 -0.201 0.000 2.588 173 V HA 0.100 4.220 4.120 -0.000 0.000 0.304 173 V C -0.505 175.405 176.094 -0.306 0.000 1.042 173 V CA -0.946 61.187 62.300 -0.279 0.000 0.877 173 V CB 1.851 33.446 31.823 -0.380 0.000 0.996 173 V HN 0.760 nan 8.190 nan 0.000 0.425 174 D N 3.088 123.315 120.400 -0.288 0.000 2.325 174 D HA 0.065 4.705 4.640 -0.000 0.000 0.251 174 D C 1.324 177.448 176.300 -0.293 0.000 1.196 174 D CA 0.224 54.091 54.000 -0.221 0.000 0.866 174 D CB 1.967 42.679 40.800 -0.147 0.000 1.101 174 D HN 0.771 nan 8.370 nan 0.000 0.476 175 T N 2.091 116.515 114.554 -0.216 0.000 3.035 175 T HA -0.053 4.296 4.350 -0.000 0.000 0.268 175 T C 1.532 176.232 174.700 -0.001 0.000 1.109 175 T CA 0.378 62.399 62.100 -0.132 0.000 1.119 175 T CB 0.213 69.074 68.868 -0.012 0.000 0.900 175 T HN 0.249 nan 8.240 nan 0.000 0.503 176 R N 1.626 122.111 120.500 -0.025 0.000 2.075 176 R HA 0.057 4.397 4.340 -0.000 0.000 0.226 176 R C 2.803 179.116 176.300 0.022 0.000 1.114 176 R CA 1.834 57.941 56.100 0.013 0.000 0.972 176 R CB -1.330 28.968 30.300 -0.004 0.000 0.869 176 R HN 0.723 nan 8.270 nan 0.000 0.437 177 T N -3.398 111.148 114.554 -0.014 0.000 3.037 177 T HA 0.197 4.547 4.350 -0.000 0.000 0.251 177 T C 1.251 175.963 174.700 0.021 0.000 1.079 177 T CA 0.622 62.725 62.100 0.005 0.000 1.067 177 T CB 0.418 69.279 68.868 -0.012 0.000 0.948 177 T HN 0.383 nan 8.240 nan 0.000 0.496 178 G N 1.406 110.166 108.800 -0.067 0.000 2.198 178 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.257 178 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.257 178 G C -0.388 174.452 174.900 -0.100 0.000 1.042 178 G CA 0.182 45.216 45.100 -0.110 0.000 0.791 178 G HN 0.694 nan 8.290 nan 0.000 0.502 179 E N -1.455 118.660 120.200 -0.142 0.000 2.299 179 E HA 0.501 4.850 4.350 -0.000 0.000 0.265 179 E C -0.491 176.088 176.600 -0.036 0.000 0.911 179 E CA -1.280 55.100 56.400 -0.033 0.000 0.789 179 E CB 1.650 31.357 29.700 0.012 0.000 1.246 179 E HN 0.285 nan 8.360 nan 0.000 0.427 180 Y N 1.493 121.745 120.300 -0.081 0.000 2.511 180 Y HA 0.100 4.650 4.550 -0.000 0.000 0.332 180 Y C 0.671 176.539 175.900 -0.054 0.000 1.177 180 Y CA 0.209 58.269 58.100 -0.067 0.000 1.422 180 Y CB 0.583 39.016 38.460 -0.045 0.000 1.271 180 Y HN 0.300 nan 8.280 nan 0.000 0.550 181 V N 2.295 121.872 119.914 -0.560 0.000 3.432 181 V HA 0.752 4.871 4.120 -0.000 0.000 0.298 181 V C 0.465 176.211 176.094 -0.580 0.000 1.464 181 V CA 0.430 62.492 62.300 -0.395 0.000 1.046 181 V CB -0.117 31.570 31.823 -0.226 0.000 0.887 181 V HN 1.218 nan 8.190 nan 0.000 0.441 182 G N 0.234 108.289 108.800 -1.240 0.000 2.337 182 G HA2 0.366 4.326 3.960 -0.000 0.000 0.298 182 G HA3 0.366 4.326 3.960 -0.000 0.000 0.298 182 G C -1.458 173.160 174.900 -0.469 0.000 1.335 182 G CA -1.110 43.565 45.100 -0.709 0.000 0.875 182 G HN 0.256 nan 8.290 nan 0.000 0.579 183 R N -0.130 120.351 120.500 -0.032 0.000 2.457 183 R HA 0.703 5.043 4.340 -0.000 0.000 0.284 183 R C 0.837 177.141 176.300 0.007 0.000 1.024 183 R CA 0.199 56.348 56.100 0.081 0.000 1.025 183 R CB 1.542 31.952 30.300 0.184 0.000 1.063 183 R HN 0.900 nan 8.270 nan 0.000 0.493 184 A N 0.000 122.830 122.820 0.017 0.000 2.254 184 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 184 A CA 0.000 52.037 52.037 -0.001 0.000 0.836 184 A CB 0.000 19.003 19.000 0.006 0.000 0.831 184 A HN 0.000 nan 8.150 nan 0.000 0.486