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 1tdq_1_A DATA FIRST_RESID 1 DATA SEQUENCE IPVIDGPTQI LVRDVSDTVA FVEWTPPRAK VDFILLKYGL VGGEGGKTTF DATA SEQUENCE RLQPPLSQYS VQALRPGSRY EVSISAVRGT NESDASSTQF TTEIDAPKNL DATA SEQUENCE RVGSRTATSL DLEWDNSEAE AQEYKVVYST LAGEQYHEVL VPKGIGPTTK DATA SEQUENCE TTLTDLVPGT EYGVGISAVM NSKQSIPATM NARTELDSPR DLMVTASSET DATA SEQUENCE SISLIWTKAS GPIDHYRITF TPSSGISSEV TVPRDRTSYT LTDLEPGAEY DATA SEQUENCE IISITAERGR QQSLESTVDA F 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.107 176.117 -0.017 0.000 1.063 1 I CA 0.000 61.292 61.300 -0.013 0.000 1.566 1 I CB 0.000 37.993 38.000 -0.011 0.000 1.214 2 P HA 0.194 nan 4.420 nan 0.000 0.269 2 P C 1.096 178.381 177.300 -0.025 0.000 1.263 2 P CA -0.211 62.873 63.100 -0.026 0.000 0.813 2 P CB 1.806 33.488 31.700 -0.030 0.000 0.868 3 V N 3.894 123.793 119.914 -0.026 0.000 2.250 3 V HA -0.228 3.891 4.120 -0.000 0.000 0.250 3 V C 1.530 177.608 176.094 -0.026 0.000 1.060 3 V CA 1.581 63.867 62.300 -0.024 0.000 1.030 3 V CB -0.576 31.232 31.823 -0.025 0.000 0.643 3 V HN 0.520 nan 8.190 nan 0.000 0.445 4 I N -0.611 119.938 120.570 -0.035 0.000 2.498 4 I HA 0.333 4.503 4.170 -0.000 0.000 0.301 4 I C 0.073 176.167 176.117 -0.039 0.000 0.984 4 I CA -0.275 61.002 61.300 -0.039 0.000 1.204 4 I CB 1.241 39.209 38.000 -0.053 0.000 1.362 4 I HN 0.110 nan 8.210 nan 0.000 0.471 5 D N 3.731 124.112 120.400 -0.031 0.000 2.387 5 D HA 0.575 5.215 4.640 -0.000 0.000 0.251 5 D C -0.095 176.184 176.300 -0.035 0.000 1.141 5 D CA 0.054 54.038 54.000 -0.027 0.000 0.987 5 D CB 1.656 42.448 40.800 -0.014 0.000 1.116 5 D HN 0.726 nan 8.370 nan 0.000 0.491 6 G N -0.385 108.396 108.800 -0.031 0.000 2.911 6 G HA2 0.511 4.471 3.960 -0.000 0.000 0.299 6 G HA3 0.511 4.471 3.960 -0.000 0.000 0.299 6 G C -2.859 172.030 174.900 -0.017 0.000 1.283 6 G CA -0.739 44.336 45.100 -0.041 0.000 0.805 6 G HN 0.269 nan 8.290 nan 0.000 0.548 7 P HA 0.364 nan 4.420 nan 0.000 0.282 7 P C -0.345 176.960 177.300 0.008 0.000 1.249 7 P CA 0.090 63.198 63.100 0.014 0.000 0.806 7 P CB 1.657 33.268 31.700 -0.149 0.000 0.984 8 T N -2.435 112.174 114.554 0.091 0.000 2.742 8 T HA 0.312 4.662 4.350 -0.000 0.000 0.282 8 T C -0.297 174.469 174.700 0.111 0.000 1.025 8 T CA -0.828 61.313 62.100 0.069 0.000 1.020 8 T CB 0.344 69.243 68.868 0.051 0.000 1.317 8 T HN 0.382 nan 8.240 nan 0.000 0.538 9 Q N -0.009 119.837 119.800 0.077 0.000 2.431 9 Q HA -0.158 4.181 4.340 -0.000 0.000 0.344 9 Q C -0.302 175.762 176.000 0.106 0.000 1.384 9 Q CA 0.125 55.974 55.803 0.076 0.000 0.984 9 Q CB -1.626 27.150 28.738 0.063 0.000 1.204 9 Q HN 0.662 nan 8.270 nan 0.000 0.392 10 I N 0.692 121.329 120.570 0.110 0.000 2.634 10 I HA 0.252 4.421 4.170 -0.000 0.000 0.284 10 I C -0.112 176.061 176.117 0.093 0.000 1.124 10 I CA -0.044 61.339 61.300 0.138 0.000 1.417 10 I CB 0.499 38.565 38.000 0.109 0.000 1.396 10 I HN 0.344 nan 8.210 nan 0.000 0.571 11 L N 6.990 128.259 121.223 0.076 0.000 2.431 11 L HA 0.471 4.810 4.340 -0.000 0.000 0.266 11 L C -1.274 175.579 176.870 -0.027 0.000 0.978 11 L CA -0.749 54.105 54.840 0.025 0.000 0.822 11 L CB 2.272 44.335 42.059 0.006 0.000 1.310 11 L HN 0.254 nan 8.230 nan 0.000 0.409 12 V N 4.256 124.142 119.914 -0.046 0.000 2.304 12 V HA 0.302 4.422 4.120 -0.000 0.000 0.278 12 V C 0.781 176.828 176.094 -0.078 0.000 1.018 12 V CA -0.481 61.732 62.300 -0.145 0.000 0.814 12 V CB 1.101 32.762 31.823 -0.268 0.000 1.021 12 V HN 0.867 nan 8.190 nan 0.000 0.440 13 R N 2.019 122.497 120.500 -0.037 0.000 2.223 13 R HA 0.265 4.605 4.340 -0.000 0.000 0.198 13 R C 0.003 176.317 176.300 0.023 0.000 0.984 13 R CA 0.244 56.356 56.100 0.019 0.000 1.018 13 R CB 0.715 31.053 30.300 0.063 0.000 0.945 13 R HN 0.553 nan 8.270 nan 0.000 0.479 14 D N 0.672 121.082 120.400 0.017 0.000 2.837 14 D HA 0.244 4.883 4.640 -0.000 0.000 0.220 14 D C -1.693 174.587 176.300 -0.033 0.000 1.236 14 D CA -0.485 53.515 54.000 0.000 0.000 0.838 14 D CB 2.960 43.759 40.800 -0.002 0.000 1.647 14 D HN 0.003 nan 8.370 nan 0.000 0.486 15 V N 0.923 120.823 119.914 -0.023 0.000 2.610 15 V HA 0.637 4.757 4.120 -0.000 0.000 0.298 15 V C 0.151 176.255 176.094 0.016 0.000 1.067 15 V CA -0.459 61.832 62.300 -0.015 0.000 0.894 15 V CB 1.014 32.854 31.823 0.028 0.000 1.015 15 V HN 0.564 nan 8.190 nan 0.000 0.432 16 S N 2.962 118.667 115.700 0.008 0.000 2.481 16 S HA 0.331 4.801 4.470 -0.000 0.000 0.267 16 S C 0.942 175.572 174.600 0.049 0.000 1.174 16 S CA 0.407 58.617 58.200 0.017 0.000 1.027 16 S CB 0.705 63.903 63.200 -0.003 0.000 1.117 16 S HN 1.037 nan 8.310 nan 0.000 0.495 17 D N -0.198 120.230 120.400 0.047 0.000 2.289 17 D HA -0.050 4.590 4.640 -0.000 0.000 0.207 17 D C 1.480 177.827 176.300 0.079 0.000 0.966 17 D CA 1.470 55.511 54.000 0.068 0.000 0.868 17 D CB -0.617 40.218 40.800 0.059 0.000 0.943 17 D HN 0.677 nan 8.370 nan 0.000 0.514 18 T N -2.450 112.137 114.554 0.055 0.000 3.209 18 T HA 0.434 4.783 4.350 -0.000 0.000 0.295 18 T C -0.040 174.668 174.700 0.012 0.000 0.977 18 T CA -0.466 61.664 62.100 0.050 0.000 0.922 18 T CB 0.142 69.040 68.868 0.050 0.000 1.152 18 T HN -0.060 nan 8.240 nan 0.000 0.527 19 V N 1.060 120.973 119.914 -0.002 0.000 2.888 19 V HA 0.885 5.005 4.120 -0.000 0.000 0.309 19 V C -0.832 175.222 176.094 -0.067 0.000 1.114 19 V CA -0.943 61.329 62.300 -0.046 0.000 0.940 19 V CB 1.753 33.546 31.823 -0.050 0.000 1.021 19 V HN 0.618 nan 8.190 nan 0.000 0.426 20 A N 3.249 125.988 122.820 -0.135 0.000 2.422 20 A HA 0.844 5.163 4.320 -0.000 0.000 0.302 20 A C -1.520 175.993 177.584 -0.119 0.000 1.041 20 A CA -0.423 51.471 52.037 -0.239 0.000 0.708 20 A CB 1.364 19.992 19.000 -0.620 0.000 1.257 20 A HN 0.750 nan 8.150 nan 0.000 0.414 21 F N 3.517 123.316 119.950 -0.252 0.000 2.371 21 F HA 0.536 5.063 4.527 -0.000 0.000 0.363 21 F C -0.235 175.467 175.800 -0.162 0.000 1.122 21 F CA -0.658 57.229 58.000 -0.187 0.000 1.129 21 F CB 1.031 39.939 39.000 -0.152 0.000 1.173 21 F HN 0.330 nan 8.300 nan 0.000 0.489 22 V N 5.667 125.348 119.914 -0.388 0.000 2.539 22 V HA 0.458 4.578 4.120 -0.000 0.000 0.292 22 V C -0.283 175.574 176.094 -0.395 0.000 1.045 22 V CA -0.725 61.428 62.300 -0.245 0.000 0.945 22 V CB 1.673 33.515 31.823 0.032 0.000 0.993 22 V HN 0.697 nan 8.190 nan 0.000 0.464 23 E N 2.300 122.390 120.200 -0.184 0.000 2.356 23 E HA 0.613 4.963 4.350 -0.000 0.000 0.275 23 E C -1.959 174.676 176.600 0.057 0.000 0.904 23 E CA -0.674 55.539 56.400 -0.312 0.000 0.757 23 E CB 2.758 32.265 29.700 -0.323 0.000 1.232 23 E HN 0.717 nan 8.360 nan 0.000 0.442 24 W N 0.514 121.751 121.300 -0.105 0.000 3.059 24 W HA 0.415 5.074 4.660 -0.000 0.000 0.329 24 W C -1.344 175.151 176.519 -0.040 0.000 1.246 24 W CA -0.875 56.436 57.345 -0.056 0.000 1.190 24 W CB 0.195 29.631 29.460 -0.040 0.000 1.423 24 W HN 0.332 nan 8.180 nan 0.000 0.571 25 T N 1.517 116.199 114.554 0.214 0.000 2.799 25 T HA 0.652 5.002 4.350 -0.000 0.000 0.286 25 T C -2.302 172.557 174.700 0.264 0.000 0.973 25 T CA -1.912 60.258 62.100 0.117 0.000 1.035 25 T CB 1.116 70.025 68.868 0.068 0.000 0.932 25 T HN 0.287 nan 8.240 nan 0.000 0.469 26 P HA 0.261 nan 4.420 nan 0.000 0.271 26 P C -2.390 174.991 177.300 0.135 0.000 1.233 26 P CA -1.232 62.004 63.100 0.227 0.000 0.789 26 P CB -0.433 31.347 31.700 0.133 0.000 0.951 27 P HA 0.116 nan 4.420 nan 0.000 0.269 27 P C 0.523 177.848 177.300 0.040 0.000 1.215 27 P CA 0.141 63.273 63.100 0.052 0.000 0.780 27 P CB 0.870 32.585 31.700 0.026 0.000 0.898 28 R N 1.329 121.845 120.500 0.025 0.000 2.062 28 R HA 0.110 4.449 4.340 -0.000 0.000 0.229 28 R C 1.244 177.552 176.300 0.014 0.000 1.128 28 R CA 1.086 57.197 56.100 0.019 0.000 0.960 28 R CB -0.400 29.909 30.300 0.013 0.000 0.855 28 R HN 0.555 nan 8.270 nan 0.000 0.432 29 A N 1.331 124.155 122.820 0.007 0.000 2.326 29 A HA 0.311 4.631 4.320 -0.000 0.000 0.303 29 A C -0.493 177.091 177.584 0.000 0.000 1.164 29 A CA -0.641 51.398 52.037 0.002 0.000 0.929 29 A CB 0.448 19.445 19.000 -0.004 0.000 1.363 29 A HN 0.082 nan 8.150 nan 0.000 0.498 30 K N -0.047 120.351 120.400 -0.003 0.000 2.484 30 K HA 0.364 4.684 4.320 -0.000 0.000 0.280 30 K C -1.383 175.204 176.600 -0.022 0.000 1.013 30 K CA 0.371 56.655 56.287 -0.005 0.000 1.029 30 K CB 0.078 32.575 32.500 -0.004 0.000 0.902 30 K HN 0.354 nan 8.250 nan 0.000 0.481 31 V N 4.130 124.032 119.914 -0.021 0.000 2.777 31 V HA 0.030 4.149 4.120 -0.000 0.000 0.306 31 V C -0.265 175.806 176.094 -0.038 0.000 1.112 31 V CA -0.745 61.519 62.300 -0.059 0.000 0.917 31 V CB 1.869 33.654 31.823 -0.063 0.000 1.018 31 V HN 0.999 nan 8.190 nan 0.000 0.426 32 D N 2.180 122.535 120.400 -0.076 0.000 2.348 32 D HA 0.173 4.812 4.640 -0.000 0.000 0.211 32 D C 0.042 176.453 176.300 0.184 0.000 0.998 32 D CA 0.564 54.587 54.000 0.038 0.000 0.873 32 D CB 0.272 41.116 40.800 0.073 0.000 0.925 32 D HN 0.447 nan 8.370 nan 0.000 0.524 33 F N -2.245 117.711 119.950 0.010 0.000 2.770 33 F HA 0.498 5.024 4.527 -0.001 0.000 0.313 33 F C -1.771 174.025 175.800 -0.007 0.000 1.154 33 F CA -1.701 56.305 58.000 0.010 0.000 0.923 33 F CB 0.818 39.823 39.000 0.008 0.000 1.301 33 F HN -0.279 nan 8.300 nan 0.000 0.449 34 I N 2.606 123.329 120.570 0.255 0.000 2.493 34 I HA 0.486 4.655 4.170 -0.000 0.000 0.298 34 I C -1.027 175.168 176.117 0.130 0.000 0.998 34 I CA -0.991 60.358 61.300 0.081 0.000 1.137 34 I CB 1.942 39.960 38.000 0.031 0.000 1.310 34 I HN 0.517 nan 8.210 nan 0.000 0.445 35 L N 6.800 128.033 121.223 0.016 0.000 2.296 35 L HA 0.476 4.815 4.340 -0.000 0.000 0.286 35 L C -0.957 175.856 176.870 -0.094 0.000 1.023 35 L CA -0.756 54.095 54.840 0.017 0.000 0.812 35 L CB 1.762 43.848 42.059 0.045 0.000 1.223 35 L HN 0.376 nan 8.230 nan 0.000 0.421 36 L N 4.858 126.051 121.223 -0.051 0.000 2.319 36 L HA 0.476 4.815 4.340 -0.000 0.000 0.281 36 L C -0.831 176.090 176.870 0.085 0.000 1.005 36 L CA -0.074 54.751 54.840 -0.026 0.000 0.828 36 L CB 1.005 43.050 42.059 -0.023 0.000 1.227 36 L HN 0.442 nan 8.230 nan 0.000 0.415 37 K N 5.387 125.839 120.400 0.087 0.000 2.270 37 K HA 0.616 4.936 4.320 -0.000 0.000 0.255 37 K C -1.777 174.954 176.600 0.218 0.000 0.936 37 K CA -0.697 55.627 56.287 0.063 0.000 0.809 37 K CB 2.240 34.744 32.500 0.006 0.000 1.131 37 K HN 0.617 nan 8.250 nan 0.000 0.427 38 Y N -1.816 118.550 120.300 0.109 0.000 2.552 38 Y HA 0.760 5.310 4.550 -0.000 0.000 0.337 38 Y C -0.537 175.482 175.900 0.198 0.000 1.094 38 Y CA -1.079 57.130 58.100 0.182 0.000 1.028 38 Y CB 1.896 40.504 38.460 0.247 0.000 1.321 38 Y HN 0.675 nan 8.280 nan 0.000 0.456 39 G N 1.586 110.636 108.800 0.417 0.000 2.506 39 G HA2 0.444 4.403 3.960 -0.000 0.000 0.292 39 G HA3 0.444 4.403 3.960 -0.000 0.000 0.292 39 G C -2.032 172.917 174.900 0.083 0.000 1.425 39 G CA -1.379 43.888 45.100 0.277 0.000 0.788 39 G HN 0.869 nan 8.290 nan 0.000 0.490 40 L N 0.942 122.044 121.223 -0.202 0.000 2.490 40 L HA 0.086 4.425 4.340 -0.000 0.000 0.274 40 L C 1.928 178.678 176.870 -0.201 0.000 1.201 40 L CA -0.517 54.071 54.840 -0.420 0.000 0.869 40 L CB 1.135 42.976 42.059 -0.362 0.000 1.123 40 L HN 0.332 nan 8.230 nan 0.000 0.484 41 V N 2.659 122.453 119.914 -0.199 0.000 2.568 41 V HA -0.160 3.960 4.120 -0.000 0.000 0.253 41 V C 1.558 177.596 176.094 -0.093 0.000 1.072 41 V CA 1.642 63.874 62.300 -0.113 0.000 1.084 41 V CB -0.715 31.045 31.823 -0.106 0.000 0.676 41 V HN 0.968 nan 8.190 nan 0.000 0.469 42 G N -0.036 108.696 108.800 -0.113 0.000 2.588 42 G HA2 0.373 4.333 3.960 -0.000 0.000 0.297 42 G HA3 0.373 4.333 3.960 -0.000 0.000 0.297 42 G C 1.257 176.118 174.900 -0.065 0.000 0.874 42 G CA 0.363 45.415 45.100 -0.081 0.000 1.607 42 G HN 0.468 nan 8.290 nan 0.000 0.486 43 G N 2.567 111.338 108.800 -0.049 0.000 3.013 43 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.294 43 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.294 43 G C 0.936 175.813 174.900 -0.038 0.000 1.131 43 G CA 1.168 46.245 45.100 -0.038 0.000 0.916 43 G HN 0.776 nan 8.290 nan 0.000 0.700 44 E N 1.628 121.807 120.200 -0.036 0.000 2.175 44 E HA 0.385 4.734 4.350 -0.000 0.000 0.247 44 E C 0.948 177.523 176.600 -0.042 0.000 1.259 44 E CA 0.372 56.752 56.400 -0.034 0.000 0.969 44 E CB -0.632 29.051 29.700 -0.029 0.000 1.051 44 E HN 0.391 nan 8.360 nan 0.000 0.448 45 G N 2.692 111.468 108.800 -0.040 0.000 3.409 45 G HA2 0.542 4.502 3.960 -0.000 0.000 0.168 45 G HA3 0.542 4.502 3.960 -0.000 0.000 0.168 45 G C 0.359 175.236 174.900 -0.039 0.000 1.403 45 G CA 0.095 45.168 45.100 -0.046 0.000 1.195 45 G HN 0.939 nan 8.290 nan 0.000 0.751 46 G N -0.092 108.683 108.800 -0.041 0.000 2.895 46 G HA2 0.078 4.037 3.960 -0.000 0.000 0.686 46 G HA3 0.078 4.037 3.960 -0.000 0.000 0.686 46 G C -0.764 174.098 174.900 -0.064 0.000 1.108 46 G CA -0.073 44.997 45.100 -0.050 0.000 0.761 46 G HN 0.547 nan 8.290 nan 0.000 0.611 47 K N 0.939 121.286 120.400 -0.088 0.000 2.123 47 K HA 0.670 4.990 4.320 -0.000 0.000 0.259 47 K C 0.102 176.558 176.600 -0.239 0.000 0.960 47 K CA -0.697 55.507 56.287 -0.138 0.000 0.872 47 K CB 1.746 34.186 32.500 -0.101 0.000 1.079 47 K HN 0.468 nan 8.250 nan 0.000 0.440 48 T N 1.577 115.868 114.554 -0.438 0.000 2.845 48 T HA 0.245 4.595 4.350 -0.000 0.000 0.288 48 T C -0.284 174.088 174.700 -0.547 0.000 0.980 48 T CA -0.256 61.494 62.100 -0.584 0.000 1.071 48 T CB 1.060 69.396 68.868 -0.886 0.000 0.941 48 T HN 0.386 nan 8.240 nan 0.000 0.487 49 T N 3.461 117.722 114.554 -0.487 0.000 2.812 49 T HA 0.578 4.928 4.350 -0.000 0.000 0.282 49 T C -0.868 173.540 174.700 -0.487 0.000 0.990 49 T CA -0.420 61.481 62.100 -0.332 0.000 0.960 49 T CB 0.418 69.169 68.868 -0.196 0.000 0.948 49 T HN 0.356 nan 8.240 nan 0.000 0.438 50 F N 1.875 121.773 119.950 -0.087 0.000 2.480 50 F HA 0.569 5.096 4.527 -0.000 0.000 0.329 50 F C 0.699 176.428 175.800 -0.118 0.000 1.091 50 F CA -1.206 56.723 58.000 -0.118 0.000 0.972 50 F CB 1.590 40.461 39.000 -0.215 0.000 1.150 50 F HN 0.271 nan 8.300 nan 0.000 0.467 51 R N 4.513 125.059 120.500 0.077 0.000 2.229 51 R HA 0.648 4.988 4.340 -0.000 0.000 0.332 51 R C -1.745 174.575 176.300 0.033 0.000 0.989 51 R CA -0.295 55.807 56.100 0.003 0.000 0.842 51 R CB 0.428 30.593 30.300 -0.226 0.000 1.119 51 R HN 0.771 nan 8.270 nan 0.000 0.456 52 L N 2.640 123.911 121.223 0.080 0.000 2.322 52 L HA 0.409 4.748 4.340 -0.000 0.000 0.269 52 L C 0.036 176.993 176.870 0.146 0.000 1.012 52 L CA -1.372 53.520 54.840 0.087 0.000 0.815 52 L CB 1.875 43.986 42.059 0.087 0.000 1.295 52 L HN 0.484 nan 8.230 nan 0.000 0.438 53 Q N 1.479 121.357 119.800 0.130 0.000 2.332 53 Q HA 0.141 4.481 4.340 -0.000 0.000 0.263 53 Q C -1.686 174.404 176.000 0.151 0.000 0.979 53 Q CA -1.638 54.245 55.803 0.133 0.000 0.885 53 Q CB 1.119 29.916 28.738 0.099 0.000 1.218 53 Q HN 0.286 nan 8.270 nan 0.000 0.405 54 P HA -0.163 nan 4.420 nan 0.000 0.217 54 P C -1.277 176.101 177.300 0.128 0.000 1.151 54 P CA 1.383 64.564 63.100 0.135 0.000 0.849 54 P CB -0.606 31.152 31.700 0.097 0.000 0.787 55 P HA -0.133 nan 4.420 nan 0.000 0.216 55 P C 0.351 177.686 177.300 0.059 0.000 1.153 55 P CA 0.890 64.030 63.100 0.066 0.000 0.858 55 P CB -0.403 31.327 31.700 0.050 0.000 0.789 56 L N 0.161 121.440 121.223 0.093 0.000 2.513 56 L HA 0.020 4.360 4.340 -0.000 0.000 0.272 56 L C 1.208 178.047 176.870 -0.053 0.000 1.187 56 L CA 0.356 55.223 54.840 0.046 0.000 0.895 56 L CB 0.103 42.249 42.059 0.144 0.000 1.147 56 L HN 0.038 nan 8.230 nan 0.000 0.483 57 S N 2.763 118.208 115.700 -0.424 0.000 2.664 57 S HA 0.250 4.719 4.470 -0.000 0.000 0.245 57 S C -0.113 173.526 174.600 -1.600 0.000 1.019 57 S CA -0.594 56.967 58.200 -1.066 0.000 0.996 57 S CB 0.158 63.008 63.200 -0.584 0.000 0.878 57 S HN 0.749 nan 8.310 nan 0.000 0.493 58 Q N -0.928 118.114 119.800 -1.264 0.000 2.702 58 Q HA 0.561 4.901 4.340 -0.000 0.000 0.289 58 Q C -2.110 173.739 176.000 -0.252 0.000 0.923 58 Q CA -1.086 54.157 55.803 -0.933 0.000 0.787 58 Q CB 0.823 29.163 28.738 -0.663 0.000 1.476 58 Q HN 0.280 nan 8.270 nan 0.000 0.402 59 Y N -0.064 120.070 120.300 -0.277 0.000 2.465 59 Y HA 0.439 4.989 4.550 -0.000 0.000 0.323 59 Y C -1.755 174.133 175.900 -0.019 0.000 1.191 59 Y CA -0.397 57.690 58.100 -0.022 0.000 1.082 59 Y CB 2.526 41.071 38.460 0.142 0.000 1.334 59 Y HN 0.794 nan 8.280 nan 0.000 0.449 60 S N 4.684 120.054 115.700 -0.550 0.000 2.430 60 S HA 0.613 5.083 4.470 -0.000 0.000 0.289 60 S C -1.147 173.125 174.600 -0.546 0.000 1.143 60 S CA -0.463 57.541 58.200 -0.326 0.000 1.067 60 S CB 0.026 63.114 63.200 -0.186 0.000 0.964 60 S HN 0.493 nan 8.310 nan 0.000 0.485 61 V N 6.526 126.309 119.914 -0.218 0.000 2.498 61 V HA 0.385 4.505 4.120 -0.000 0.000 0.279 61 V C 0.314 176.319 176.094 -0.148 0.000 1.048 61 V CA -0.274 61.939 62.300 -0.146 0.000 0.967 61 V CB 1.330 32.956 31.823 -0.327 0.000 0.988 61 V HN 0.861 nan 8.190 nan 0.000 0.473 62 Q N 2.526 122.304 119.800 -0.038 0.000 2.495 62 Q HA 0.725 5.065 4.340 -0.000 0.000 0.283 62 Q C 0.399 176.442 176.000 0.072 0.000 1.097 62 Q CA -0.481 55.321 55.803 -0.002 0.000 0.836 62 Q CB 1.861 30.602 28.738 0.005 0.000 1.426 62 Q HN 0.985 nan 8.270 nan 0.000 0.459 63 A N 0.465 123.326 122.820 0.069 0.000 2.791 63 A HA -0.196 4.123 4.320 -0.000 0.000 0.292 63 A C -0.437 177.229 177.584 0.137 0.000 1.487 63 A CA 0.474 52.575 52.037 0.106 0.000 0.760 63 A CB -2.272 16.808 19.000 0.132 0.000 1.031 63 A HN 0.470 nan 8.150 nan 0.000 0.503 64 L N -0.874 120.405 121.223 0.093 0.000 2.399 64 L HA 0.439 4.779 4.340 -0.000 0.000 0.266 64 L C 1.245 178.237 176.870 0.203 0.000 1.114 64 L CA -0.675 54.240 54.840 0.126 0.000 0.804 64 L CB 0.685 42.679 42.059 -0.107 0.000 1.146 64 L HN 0.502 nan 8.230 nan 0.000 0.451 65 R N 2.073 122.771 120.500 0.330 0.000 2.442 65 R HA 0.219 4.558 4.340 -0.000 0.000 0.291 65 R C -2.334 174.097 176.300 0.218 0.000 1.069 65 R CA -1.416 54.823 56.100 0.233 0.000 1.022 65 R CB 0.722 31.135 30.300 0.188 0.000 0.976 65 R HN 0.245 nan 8.270 nan 0.000 0.443 66 P HA 0.057 nan 4.420 nan 0.000 0.272 66 P C -0.035 177.327 177.300 0.104 0.000 1.223 66 P CA 0.337 63.511 63.100 0.123 0.000 0.784 66 P CB 0.790 32.547 31.700 0.096 0.000 0.923 67 G N 0.764 109.621 108.800 0.095 0.000 2.203 67 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.263 67 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.263 67 G C 0.046 174.974 174.900 0.046 0.000 1.012 67 G CA 0.191 45.330 45.100 0.064 0.000 0.749 67 G HN 0.575 nan 8.290 nan 0.000 0.512 68 S N -1.222 114.518 115.700 0.067 0.000 2.568 68 S HA 0.735 5.204 4.470 -0.000 0.000 0.302 68 S C 0.025 174.598 174.600 -0.046 0.000 1.082 68 S CA -0.859 57.331 58.200 -0.017 0.000 1.009 68 S CB 2.102 65.268 63.200 -0.057 0.000 1.069 68 S HN 0.568 nan 8.310 nan 0.000 0.500 69 R N 1.335 121.734 120.500 -0.167 0.000 2.265 69 R HA 0.490 4.830 4.340 -0.000 0.000 0.319 69 R C -1.932 174.153 176.300 -0.357 0.000 1.006 69 R CA -0.084 55.906 56.100 -0.185 0.000 0.880 69 R CB 0.061 30.286 30.300 -0.124 0.000 1.077 69 R HN 0.626 nan 8.270 nan 0.000 0.454 70 Y N 1.101 121.123 120.300 -0.463 0.000 2.509 70 Y HA 0.384 4.934 4.550 -0.000 0.000 0.341 70 Y C 0.225 175.932 175.900 -0.321 0.000 1.038 70 Y CA -0.654 57.176 58.100 -0.450 0.000 1.089 70 Y CB 2.000 39.999 38.460 -0.769 0.000 1.241 70 Y HN 0.439 nan 8.280 nan 0.000 0.468 71 E N 1.655 121.897 120.200 0.069 0.000 2.191 71 E HA 0.490 4.840 4.350 -0.000 0.000 0.278 71 E C -1.578 175.177 176.600 0.259 0.000 0.972 71 E CA -0.576 55.900 56.400 0.128 0.000 0.804 71 E CB 2.263 32.012 29.700 0.082 0.000 1.110 71 E HN 0.436 nan 8.360 nan 0.000 0.394 72 V N 3.009 123.097 119.914 0.289 0.000 2.638 72 V HA 0.553 4.673 4.120 -0.000 0.000 0.306 72 V C -0.985 175.218 176.094 0.181 0.000 1.052 72 V CA -0.262 62.226 62.300 0.312 0.000 0.885 72 V CB 1.934 33.998 31.823 0.402 0.000 0.999 72 V HN 0.747 nan 8.190 nan 0.000 0.424 73 S N 6.370 122.144 115.700 0.123 0.000 2.570 73 S HA 0.857 5.327 4.470 -0.000 0.000 0.286 73 S C -1.061 173.510 174.600 -0.048 0.000 1.099 73 S CA -0.743 57.477 58.200 0.033 0.000 0.913 73 S CB 2.026 65.239 63.200 0.022 0.000 1.085 73 S HN 1.069 nan 8.310 nan 0.000 0.480 74 I N 1.968 122.456 120.570 -0.136 0.000 2.533 74 I HA 0.747 4.917 4.170 -0.000 0.000 0.290 74 I C -0.588 175.382 176.117 -0.245 0.000 1.056 74 I CA 0.253 61.370 61.300 -0.305 0.000 1.057 74 I CB 2.087 39.723 38.000 -0.607 0.000 1.240 74 I HN 1.132 nan 8.210 nan 0.000 0.423 75 S N 5.289 120.851 115.700 -0.229 0.000 2.705 75 S HA 0.988 5.458 4.470 -0.000 0.000 0.280 75 S C -1.100 173.402 174.600 -0.164 0.000 1.174 75 S CA -0.487 57.614 58.200 -0.164 0.000 0.823 75 S CB 1.441 64.578 63.200 -0.105 0.000 1.162 75 S HN 0.996 nan 8.310 nan 0.000 0.487 76 A N 0.270 123.001 122.820 -0.149 0.000 2.374 76 A HA 0.859 5.179 4.320 -0.000 0.000 0.317 76 A C -1.112 176.318 177.584 -0.256 0.000 1.094 76 A CA -0.832 51.093 52.037 -0.187 0.000 0.765 76 A CB 1.614 20.527 19.000 -0.145 0.000 1.268 76 A HN 1.124 nan 8.150 nan 0.000 0.438 77 V N 1.578 121.204 119.914 -0.480 0.000 2.604 77 V HA 0.708 4.828 4.120 -0.000 0.000 0.305 77 V C -0.083 175.676 176.094 -0.558 0.000 1.043 77 V CA -0.636 61.326 62.300 -0.565 0.000 0.888 77 V CB 1.794 33.115 31.823 -0.837 0.000 0.995 77 V HN 0.912 nan 8.190 nan 0.000 0.429 78 R N 2.627 122.943 120.500 -0.307 0.000 2.539 78 R HA 0.557 4.896 4.340 -0.000 0.000 0.295 78 R C 0.540 176.774 176.300 -0.111 0.000 1.138 78 R CA 0.614 56.597 56.100 -0.195 0.000 0.936 78 R CB 1.363 31.584 30.300 -0.132 0.000 1.182 78 R HN 1.144 nan 8.270 nan 0.000 0.459 79 G N 1.903 110.662 108.800 -0.069 0.000 2.565 79 G HA2 -0.412 3.548 3.960 -0.000 0.000 0.295 79 G HA3 -0.412 3.548 3.960 -0.000 0.000 0.295 79 G C 0.500 175.389 174.900 -0.018 0.000 1.165 79 G CA 0.661 45.748 45.100 -0.023 0.000 0.977 79 G HN 0.573 nan 8.290 nan 0.000 0.546 80 T N 0.754 115.297 114.554 -0.018 0.000 3.134 80 T HA 0.383 4.733 4.350 -0.000 0.000 0.260 80 T C 0.357 175.040 174.700 -0.028 0.000 1.027 80 T CA 0.836 62.929 62.100 -0.011 0.000 0.913 80 T CB -0.613 68.254 68.868 -0.001 0.000 1.046 80 T HN 0.523 nan 8.240 nan 0.000 0.553 81 N N 2.528 121.197 118.700 -0.052 0.000 2.511 81 N HA 0.319 5.059 4.740 -0.000 0.000 0.249 81 N C -0.949 174.509 175.510 -0.087 0.000 0.971 81 N CA -0.550 52.465 53.050 -0.059 0.000 0.938 81 N CB 1.578 40.033 38.487 -0.054 0.000 1.131 81 N HN 0.390 nan 8.380 nan 0.000 0.505 82 E N 1.348 121.504 120.200 -0.072 0.000 2.283 82 E HA 0.220 4.570 4.350 -0.000 0.000 0.278 82 E C -0.046 176.510 176.600 -0.074 0.000 1.027 82 E CA -0.498 55.850 56.400 -0.086 0.000 0.843 82 E CB 0.724 30.387 29.700 -0.060 0.000 1.062 82 E HN 0.623 nan 8.360 nan 0.000 0.401 83 S N 3.613 119.261 115.700 -0.086 0.000 2.634 83 S HA 0.120 4.589 4.470 -0.000 0.000 0.261 83 S C 0.130 174.696 174.600 -0.056 0.000 1.271 83 S CA -0.874 57.285 58.200 -0.068 0.000 0.985 83 S CB 0.794 63.949 63.200 -0.076 0.000 0.968 83 S HN 0.487 nan 8.310 nan 0.000 0.568 84 D N 0.934 121.308 120.400 -0.044 0.000 2.419 84 D HA 0.437 5.076 4.640 -0.000 0.000 0.236 84 D C -0.001 176.271 176.300 -0.046 0.000 1.165 84 D CA 0.655 54.633 54.000 -0.036 0.000 0.882 84 D CB 0.744 41.529 40.800 -0.025 0.000 1.201 84 D HN 0.819 nan 8.370 nan 0.000 0.443 85 A N 1.261 124.057 122.820 -0.039 0.000 2.304 85 A HA 0.395 4.715 4.320 -0.000 0.000 0.323 85 A C 0.034 177.599 177.584 -0.031 0.000 1.195 85 A CA -0.540 51.469 52.037 -0.047 0.000 0.826 85 A CB 1.093 20.071 19.000 -0.036 0.000 1.184 85 A HN 0.311 nan 8.150 nan 0.000 0.496 86 S N 1.598 117.273 115.700 -0.041 0.000 2.465 86 S HA 0.559 5.029 4.470 -0.000 0.000 0.279 86 S C 0.272 174.873 174.600 0.002 0.000 1.201 86 S CA 0.083 58.276 58.200 -0.012 0.000 1.053 86 S CB -0.084 63.113 63.200 -0.005 0.000 0.953 86 S HN 1.450 nan 8.310 nan 0.000 0.488 87 S N 3.363 119.080 115.700 0.027 0.000 2.568 87 S HA 0.826 5.295 4.470 -0.000 0.000 0.293 87 S C -0.439 174.206 174.600 0.075 0.000 1.089 87 S CA -0.665 57.567 58.200 0.053 0.000 0.945 87 S CB 1.934 65.162 63.200 0.047 0.000 1.077 87 S HN 0.650 nan 8.310 nan 0.000 0.485 88 T N 0.469 115.092 114.554 0.114 0.000 2.843 88 T HA 0.496 4.845 4.350 -0.000 0.000 0.302 88 T C -1.696 173.115 174.700 0.185 0.000 1.232 88 T CA -0.501 61.680 62.100 0.135 0.000 1.009 88 T CB 1.938 70.890 68.868 0.140 0.000 1.254 88 T HN 0.771 nan 8.240 nan 0.000 0.504 89 Q N 0.785 120.688 119.800 0.172 0.000 2.241 89 Q HA 0.792 5.132 4.340 -0.000 0.000 0.262 89 Q C -1.256 174.912 176.000 0.281 0.000 1.014 89 Q CA -0.838 55.061 55.803 0.161 0.000 0.885 89 Q CB 2.032 30.811 28.738 0.068 0.000 1.311 89 Q HN 0.639 nan 8.270 nan 0.000 0.461 90 F N -2.789 117.225 119.950 0.107 0.000 2.741 90 F HA 0.577 5.103 4.527 -0.000 0.000 0.311 90 F C -1.464 174.414 175.800 0.130 0.000 1.149 90 F CA -0.869 57.188 58.000 0.097 0.000 0.930 90 F CB 1.352 40.398 39.000 0.077 0.000 1.312 90 F HN 0.242 nan 8.300 nan 0.000 0.450 91 T N 1.166 115.855 114.554 0.226 0.000 2.812 91 T HA 0.515 4.865 4.350 -0.000 0.000 0.282 91 T C -0.376 174.478 174.700 0.256 0.000 0.990 91 T CA -0.589 61.589 62.100 0.130 0.000 0.960 91 T CB 1.385 70.304 68.868 0.086 0.000 0.948 91 T HN 0.907 nan 8.240 nan 0.000 0.438 92 T N 1.085 115.784 114.554 0.242 0.000 2.900 92 T HA 0.341 4.690 4.350 -0.000 0.000 0.307 92 T C 0.325 175.113 174.700 0.147 0.000 1.065 92 T CA -0.738 61.501 62.100 0.232 0.000 1.105 92 T CB 0.693 69.698 68.868 0.229 0.000 0.979 92 T HN 0.456 nan 8.240 nan 0.000 0.544 93 E N 0.535 120.805 120.200 0.117 0.000 2.392 93 E HA 0.308 4.658 4.350 -0.000 0.000 0.256 93 E C -0.079 176.563 176.600 0.070 0.000 1.145 93 E CA -0.615 55.833 56.400 0.079 0.000 0.929 93 E CB 0.315 30.050 29.700 0.059 0.000 0.998 93 E HN 0.607 nan 8.360 nan 0.000 0.442 94 I N 3.178 123.779 120.570 0.051 0.000 2.496 94 I HA 0.055 4.225 4.170 -0.000 0.000 0.285 94 I C 0.439 176.586 176.117 0.050 0.000 1.080 94 I CA -0.408 60.920 61.300 0.047 0.000 1.404 94 I CB 0.423 38.439 38.000 0.025 0.000 1.403 94 I HN 0.487 nan 8.210 nan 0.000 0.539 95 D N 6.139 126.577 120.400 0.063 0.000 2.341 95 D HA 0.302 4.942 4.640 -0.000 0.000 0.245 95 D C -0.163 176.182 176.300 0.075 0.000 1.106 95 D CA -0.528 53.512 54.000 0.066 0.000 0.905 95 D CB 1.548 42.392 40.800 0.075 0.000 1.202 95 D HN 0.513 nan 8.370 nan 0.000 0.426 96 A N 2.819 125.674 122.820 0.059 0.000 2.407 96 A HA 0.426 4.746 4.320 -0.000 0.000 0.248 96 A C -2.056 175.579 177.584 0.085 0.000 1.082 96 A CA -1.035 51.036 52.037 0.058 0.000 0.785 96 A CB -0.281 18.731 19.000 0.019 0.000 1.020 96 A HN 0.569 nan 8.150 nan 0.000 0.489 97 P HA 0.242 nan 4.420 nan 0.000 0.270 97 P C -0.605 176.741 177.300 0.078 0.000 1.223 97 P CA 0.025 63.201 63.100 0.127 0.000 0.785 97 P CB 0.633 32.360 31.700 0.045 0.000 0.923 98 K N 0.862 121.329 120.400 0.112 0.000 2.306 98 K HA 0.308 4.628 4.320 -0.000 0.000 0.236 98 K C -0.054 176.605 176.600 0.098 0.000 1.013 98 K CA -0.692 55.644 56.287 0.081 0.000 0.857 98 K CB 0.652 33.194 32.500 0.070 0.000 1.214 98 K HN 0.354 nan 8.250 nan 0.000 0.449 99 N N 1.349 120.091 118.700 0.069 0.000 2.696 99 N HA -0.192 4.548 4.740 -0.000 0.000 0.256 99 N C -0.910 174.656 175.510 0.093 0.000 1.031 99 N CA 0.616 53.706 53.050 0.066 0.000 0.730 99 N CB -1.255 37.265 38.487 0.055 0.000 0.894 99 N HN 0.461 nan 8.380 nan 0.000 0.544 100 L N 0.454 121.731 121.223 0.089 0.000 2.453 100 L HA 0.223 4.563 4.340 -0.000 0.000 0.272 100 L C 1.054 177.970 176.870 0.078 0.000 1.182 100 L CA 0.365 55.272 54.840 0.111 0.000 0.858 100 L CB 0.236 42.328 42.059 0.055 0.000 1.120 100 L HN 0.227 nan 8.230 nan 0.000 0.474 101 R N 1.880 122.432 120.500 0.087 0.000 2.799 101 R HA 0.751 5.091 4.340 -0.000 0.000 0.270 101 R C -1.480 174.847 176.300 0.046 0.000 1.010 101 R CA -0.967 55.163 56.100 0.049 0.000 0.916 101 R CB 1.585 31.903 30.300 0.030 0.000 1.228 101 R HN 0.211 nan 8.270 nan 0.000 0.469 102 V N 1.085 121.014 119.914 0.025 0.000 2.483 102 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 102 V C 0.480 176.574 176.094 0.000 0.000 1.035 102 V CA -0.204 62.103 62.300 0.011 0.000 0.896 102 V CB 1.345 33.172 31.823 0.006 0.000 0.986 102 V HN 0.980 nan 8.190 nan 0.000 0.447 103 G N 2.358 111.152 108.800 -0.009 0.000 3.411 103 G HA2 0.209 4.169 3.960 -0.000 0.000 0.186 103 G HA3 0.209 4.169 3.960 -0.000 0.000 0.186 103 G C 0.235 175.124 174.900 -0.018 0.000 1.766 103 G CA -0.313 44.778 45.100 -0.016 0.000 0.971 103 G HN 0.620 nan 8.290 nan 0.000 0.590 104 S N 0.849 116.535 115.700 -0.023 0.000 2.575 104 S HA 0.211 4.681 4.470 -0.000 0.000 0.295 104 S C 0.187 174.771 174.600 -0.027 0.000 1.267 104 S CA 0.303 58.489 58.200 -0.023 0.000 1.074 104 S CB 0.227 63.412 63.200 -0.025 0.000 0.829 104 S HN 0.342 nan 8.310 nan 0.000 0.497 105 R N 1.710 122.197 120.500 -0.021 0.000 2.460 105 R HA 0.572 4.912 4.340 -0.000 0.000 0.303 105 R C 0.640 176.928 176.300 -0.019 0.000 0.968 105 R CA -0.516 55.571 56.100 -0.022 0.000 0.889 105 R CB 1.560 31.854 30.300 -0.011 0.000 1.123 105 R HN 0.760 nan 8.270 nan 0.000 0.455 106 T N -1.940 112.599 114.554 -0.024 0.000 2.645 106 T HA 0.471 4.821 4.350 -0.000 0.000 0.273 106 T C 1.031 175.725 174.700 -0.010 0.000 0.960 106 T CA -0.236 61.855 62.100 -0.015 0.000 1.051 106 T CB 1.260 70.118 68.868 -0.017 0.000 1.366 106 T HN 0.412 nan 8.240 nan 0.000 0.536 107 A N 0.388 123.207 122.820 -0.002 0.000 1.969 107 A HA 0.135 4.455 4.320 -0.000 0.000 0.218 107 A C 2.090 179.677 177.584 0.006 0.000 1.169 107 A CA 2.026 54.069 52.037 0.009 0.000 0.635 107 A CB -1.264 17.745 19.000 0.015 0.000 0.810 107 A HN 1.231 nan 8.150 nan 0.000 0.445 108 T N -3.573 110.972 114.554 -0.015 0.000 3.091 108 T HA 0.411 4.761 4.350 -0.000 0.000 0.277 108 T C 0.183 174.832 174.700 -0.085 0.000 0.996 108 T CA 0.563 62.643 62.100 -0.033 0.000 0.897 108 T CB -0.401 68.458 68.868 -0.015 0.000 1.109 108 T HN 0.837 nan 8.240 nan 0.000 0.534 109 S N 0.754 116.398 115.700 -0.094 0.000 2.550 109 S HA 0.781 5.251 4.470 -0.000 0.000 0.270 109 S C -1.561 172.959 174.600 -0.132 0.000 1.145 109 S CA -0.999 57.122 58.200 -0.132 0.000 0.852 109 S CB 1.628 64.773 63.200 -0.092 0.000 1.119 109 S HN 0.293 nan 8.310 nan 0.000 0.465 110 L N 1.652 122.773 121.223 -0.170 0.000 2.410 110 L HA 0.579 4.918 4.340 -0.000 0.000 0.270 110 L C -1.343 175.465 176.870 -0.103 0.000 0.983 110 L CA -0.797 53.965 54.840 -0.130 0.000 0.822 110 L CB 2.036 43.998 42.059 -0.162 0.000 1.285 110 L HN 0.611 nan 8.230 nan 0.000 0.409 111 D N 3.683 124.046 120.400 -0.061 0.000 2.317 111 D HA 0.562 5.202 4.640 -0.000 0.000 0.234 111 D C -0.534 175.758 176.300 -0.014 0.000 1.112 111 D CA 0.044 54.019 54.000 -0.041 0.000 0.840 111 D CB 1.547 42.324 40.800 -0.038 0.000 1.078 111 D HN 0.218 nan 8.370 nan 0.000 0.486 112 L N 1.624 122.861 121.223 0.024 0.000 2.331 112 L HA 0.568 4.908 4.340 -0.000 0.000 0.275 112 L C 0.314 177.233 176.870 0.081 0.000 1.022 112 L CA -0.709 54.197 54.840 0.110 0.000 0.812 112 L CB 1.763 43.955 42.059 0.221 0.000 1.257 112 L HN 0.235 nan 8.230 nan 0.000 0.435 113 E N 1.342 121.604 120.200 0.104 0.000 2.331 113 E HA 0.497 4.847 4.350 -0.000 0.000 0.275 113 E C -2.066 174.597 176.600 0.104 0.000 0.895 113 E CA -0.692 55.653 56.400 -0.093 0.000 0.753 113 E CB 2.110 31.736 29.700 -0.122 0.000 1.216 113 E HN 0.497 nan 8.360 nan 0.000 0.434 114 W N 1.890 123.116 121.300 -0.122 0.000 3.075 114 W HA 0.552 5.211 4.660 -0.000 0.000 0.334 114 W C -1.355 175.088 176.519 -0.126 0.000 1.243 114 W CA -0.857 56.413 57.345 -0.127 0.000 1.170 114 W CB 0.293 29.652 29.460 -0.168 0.000 1.452 114 W HN 0.162 nan 8.180 nan 0.000 0.572 115 D N 1.851 122.326 120.400 0.125 0.000 2.351 115 D HA 0.105 4.745 4.640 -0.000 0.000 0.251 115 D C -0.054 176.337 176.300 0.151 0.000 1.137 115 D CA 0.033 54.069 54.000 0.060 0.000 0.879 115 D CB 0.570 41.416 40.800 0.077 0.000 1.181 115 D HN 0.406 nan 8.370 nan 0.000 0.448 116 N N 0.363 119.111 118.700 0.080 0.000 2.441 116 N HA 0.046 4.786 4.740 -0.000 0.000 0.251 116 N C 0.022 175.683 175.510 0.250 0.000 1.242 116 N CA 0.010 53.191 53.050 0.220 0.000 0.898 116 N CB 0.591 39.182 38.487 0.173 0.000 1.100 116 N HN 0.217 nan 8.380 nan 0.000 0.443 117 S N 0.821 116.733 115.700 0.353 0.000 2.579 117 S HA -0.059 4.411 4.470 -0.000 0.000 0.275 117 S C 1.355 176.050 174.600 0.158 0.000 1.345 117 S CA -0.492 57.848 58.200 0.234 0.000 1.031 117 S CB 1.191 64.530 63.200 0.232 0.000 0.892 117 S HN 0.634 nan 8.310 nan 0.000 0.529 118 E N 1.026 121.297 120.200 0.118 0.000 2.150 118 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 118 E C 0.793 177.442 176.600 0.080 0.000 0.985 118 E CA 0.479 56.933 56.400 0.091 0.000 0.814 118 E CB 0.018 29.767 29.700 0.082 0.000 0.752 118 E HN 0.736 nan 8.360 nan 0.000 0.466 119 A N 1.383 124.252 122.820 0.082 0.000 2.425 119 A HA 0.024 4.344 4.320 -0.000 0.000 0.242 119 A C -0.192 177.422 177.584 0.051 0.000 1.077 119 A CA -0.090 51.983 52.037 0.060 0.000 0.781 119 A CB 0.280 19.314 19.000 0.055 0.000 1.020 119 A HN 0.225 nan 8.150 nan 0.000 0.494 120 E N 0.218 120.435 120.200 0.029 0.000 2.328 120 E HA 0.344 4.694 4.350 -0.000 0.000 0.265 120 E C -0.180 176.411 176.600 -0.016 0.000 1.057 120 E CA 0.198 56.607 56.400 0.014 0.000 0.916 120 E CB 0.467 30.171 29.700 0.006 0.000 0.993 120 E HN 0.657 nan 8.360 nan 0.000 0.446 121 A N 4.124 126.920 122.820 -0.039 0.000 2.332 121 A HA 0.153 4.472 4.320 -0.000 0.000 0.300 121 A C 0.508 178.014 177.584 -0.130 0.000 1.153 121 A CA -0.551 51.397 52.037 -0.147 0.000 0.764 121 A CB 1.427 20.224 19.000 -0.339 0.000 1.174 121 A HN 0.735 nan 8.150 nan 0.000 0.467 122 Q N 0.688 120.432 119.800 -0.094 0.000 2.167 122 Q HA -0.048 4.291 4.340 -0.000 0.000 0.202 122 Q C 0.063 176.039 176.000 -0.040 0.000 0.970 122 Q CA 1.343 57.122 55.803 -0.041 0.000 0.855 122 Q CB 0.227 28.952 28.738 -0.021 0.000 0.911 122 Q HN 0.852 nan 8.270 nan 0.000 0.438 123 E N -1.622 118.501 120.200 -0.129 0.000 2.392 123 E HA 0.354 4.704 4.350 -0.000 0.000 0.269 123 E C -1.639 174.787 176.600 -0.291 0.000 0.924 123 E CA -0.665 55.695 56.400 -0.066 0.000 0.784 123 E CB 1.650 31.347 29.700 -0.006 0.000 1.292 123 E HN -0.022 nan 8.360 nan 0.000 0.447 124 Y N 0.604 120.994 120.300 0.150 0.000 2.350 124 Y HA 0.277 4.826 4.550 -0.000 0.000 0.338 124 Y C -0.048 175.892 175.900 0.068 0.000 0.961 124 Y CA -0.800 57.370 58.100 0.116 0.000 1.100 124 Y CB 1.798 40.388 38.460 0.217 0.000 1.179 124 Y HN 0.194 nan 8.280 nan 0.000 0.454 125 K N 3.016 123.492 120.400 0.128 0.000 2.312 125 K HA 0.508 4.828 4.320 -0.000 0.000 0.287 125 K C -1.333 175.306 176.600 0.066 0.000 1.062 125 K CA -0.247 56.095 56.287 0.091 0.000 0.934 125 K CB 0.455 32.985 32.500 0.049 0.000 1.027 125 K HN 0.498 nan 8.250 nan 0.000 0.478 126 V N 5.328 125.302 119.914 0.100 0.000 2.384 126 V HA 0.314 4.434 4.120 -0.000 0.000 0.287 126 V C -0.566 175.644 176.094 0.194 0.000 1.020 126 V CA -0.869 61.484 62.300 0.088 0.000 0.850 126 V CB 1.640 33.529 31.823 0.110 0.000 0.987 126 V HN 0.476 nan 8.190 nan 0.000 0.436 127 V N 6.748 126.761 119.914 0.164 0.000 2.487 127 V HA 0.675 4.794 4.120 -0.000 0.000 0.298 127 V C -0.917 175.328 176.094 0.253 0.000 1.028 127 V CA -0.546 61.851 62.300 0.163 0.000 0.860 127 V CB 1.621 33.438 31.823 -0.010 0.000 0.991 127 V HN 0.905 nan 8.190 nan 0.000 0.427 128 Y N 2.575 122.997 120.300 0.203 0.000 2.638 128 Y HA 0.906 5.456 4.550 -0.000 0.000 0.335 128 Y C -0.512 175.590 175.900 0.338 0.000 1.155 128 Y CA -0.789 57.441 58.100 0.217 0.000 1.046 128 Y CB 1.928 40.484 38.460 0.160 0.000 1.303 128 Y HN 0.677 nan 8.280 nan 0.000 0.460 129 S N 0.090 116.118 115.700 0.547 0.000 2.595 129 S HA 0.514 4.984 4.470 -0.000 0.000 0.270 129 S C -0.764 173.968 174.600 0.221 0.000 1.145 129 S CA -0.376 58.064 58.200 0.401 0.000 0.825 129 S CB 0.793 64.125 63.200 0.220 0.000 1.107 129 S HN 1.539 nan 8.310 nan 0.000 0.461 130 T N 0.541 115.040 114.554 -0.092 0.000 2.813 130 T HA 0.373 4.723 4.350 -0.000 0.000 0.297 130 T C 1.541 176.153 174.700 -0.146 0.000 1.036 130 T CA -0.739 61.105 62.100 -0.427 0.000 1.044 130 T CB -0.073 68.549 68.868 -0.411 0.000 0.993 130 T HN 0.656 nan 8.240 nan 0.000 0.535 131 L N 1.066 122.205 121.223 -0.140 0.000 2.456 131 L HA 0.017 4.357 4.340 -0.000 0.000 0.224 131 L C 3.007 179.849 176.870 -0.046 0.000 1.148 131 L CA 0.999 55.804 54.840 -0.059 0.000 0.825 131 L CB -1.146 40.886 42.059 -0.047 0.000 0.937 131 L HN 0.956 nan 8.230 nan 0.000 0.450 132 A N 0.256 123.038 122.820 -0.063 0.000 2.070 132 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 132 A C 1.873 179.447 177.584 -0.018 0.000 1.159 132 A CA 1.203 53.217 52.037 -0.038 0.000 0.656 132 A CB -0.573 18.401 19.000 -0.042 0.000 0.800 132 A HN 0.558 nan 8.150 nan 0.000 0.453 133 G N -0.225 108.569 108.800 -0.010 0.000 2.137 133 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.237 133 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.237 133 G C 0.092 175.006 174.900 0.023 0.000 1.002 133 G CA 0.520 45.628 45.100 0.013 0.000 0.702 133 G HN 1.054 nan 8.290 nan 0.000 0.515 134 E N 0.209 120.419 120.200 0.018 0.000 2.470 134 E HA 0.177 4.527 4.350 -0.000 0.000 0.258 134 E C 0.570 177.186 176.600 0.027 0.000 1.295 134 E CA 0.159 56.567 56.400 0.015 0.000 1.032 134 E CB 0.213 29.919 29.700 0.011 0.000 0.980 134 E HN 0.453 nan 8.360 nan 0.000 0.500 135 Q N 0.605 120.392 119.800 -0.022 0.000 2.315 135 Q HA 0.003 4.343 4.340 -0.000 0.000 0.289 135 Q C -1.009 174.925 176.000 -0.111 0.000 1.044 135 Q CA 0.047 55.803 55.803 -0.078 0.000 0.920 135 Q CB -0.092 28.536 28.738 -0.183 0.000 1.214 135 Q HN 0.421 nan 8.270 nan 0.000 0.392 136 Y N 1.066 121.290 120.300 -0.127 0.000 2.336 136 Y HA 0.406 4.956 4.550 -0.000 0.000 0.331 136 Y C -0.568 175.148 175.900 -0.306 0.000 1.211 136 Y CA -0.721 57.291 58.100 -0.146 0.000 1.346 136 Y CB 0.473 38.882 38.460 -0.085 0.000 1.271 136 Y HN 0.642 nan 8.280 nan 0.000 0.538 137 H N 0.742 119.599 119.070 -0.355 0.000 2.488 137 H HA 0.473 5.029 4.556 -0.000 0.000 0.347 137 H C -0.669 174.450 175.328 -0.349 0.000 1.174 137 H CA -0.665 55.074 56.048 -0.515 0.000 1.307 137 H CB 1.226 30.438 29.762 -0.917 0.000 1.517 137 H HN 0.819 nan 8.280 nan 0.000 0.554 138 E N 0.794 120.979 120.200 -0.025 0.000 2.367 138 E HA 0.606 4.955 4.350 -0.000 0.000 0.273 138 E C -1.706 174.982 176.600 0.147 0.000 0.903 138 E CA -0.822 55.645 56.400 0.111 0.000 0.764 138 E CB 2.235 32.020 29.700 0.141 0.000 1.252 138 E HN 0.277 nan 8.360 nan 0.000 0.446 139 V N 4.126 124.150 119.914 0.183 0.000 2.789 139 V HA 0.267 4.386 4.120 -0.000 0.000 0.300 139 V C -0.961 175.231 176.094 0.163 0.000 1.184 139 V CA -0.607 61.804 62.300 0.184 0.000 0.930 139 V CB 1.848 33.821 31.823 0.249 0.000 1.041 139 V HN 0.645 nan 8.190 nan 0.000 0.430 140 L N 5.391 126.697 121.223 0.137 0.000 2.276 140 L HA 0.621 4.960 4.340 -0.000 0.000 0.286 140 L C -0.569 176.396 176.870 0.159 0.000 1.061 140 L CA -0.626 54.296 54.840 0.136 0.000 0.807 140 L CB 1.710 43.827 42.059 0.097 0.000 1.177 140 L HN 0.361 nan 8.230 nan 0.000 0.429 141 V N 5.434 125.480 119.914 0.220 0.000 2.378 141 V HA 0.317 4.437 4.120 -0.000 0.000 0.288 141 V C -2.088 174.160 176.094 0.257 0.000 1.016 141 V CA -1.852 60.600 62.300 0.253 0.000 0.840 141 V CB 1.641 33.697 31.823 0.387 0.000 0.994 141 V HN 0.591 nan 8.190 nan 0.000 0.431 142 P HA 0.040 nan 4.420 nan 0.000 0.266 142 P C -0.211 177.206 177.300 0.194 0.000 1.195 142 P CA -0.196 62.992 63.100 0.145 0.000 0.768 142 P CB 0.465 32.218 31.700 0.088 0.000 0.838 143 K N 2.713 123.239 120.400 0.209 0.000 2.484 143 K HA 0.108 4.428 4.320 -0.000 0.000 0.280 143 K C 0.623 177.289 176.600 0.110 0.000 1.013 143 K CA 0.106 56.546 56.287 0.255 0.000 1.029 143 K CB 0.030 32.657 32.500 0.213 0.000 0.902 143 K HN 0.663 nan 8.250 nan 0.000 0.481 144 G N 3.806 112.627 108.800 0.035 0.000 2.664 144 G HA2 0.039 3.999 3.960 -0.000 0.000 0.242 144 G HA3 0.039 3.999 3.960 -0.000 0.000 0.242 144 G C 1.208 176.099 174.900 -0.013 0.000 1.225 144 G CA -0.707 44.368 45.100 -0.042 0.000 0.849 144 G HN 0.655 nan 8.290 nan 0.000 0.581 145 I N 1.293 121.848 120.570 -0.025 0.000 2.286 145 I HA -0.013 4.156 4.170 -0.000 0.000 0.245 145 I C 2.195 178.303 176.117 -0.015 0.000 1.104 145 I CA 1.294 62.588 61.300 -0.011 0.000 1.397 145 I CB -1.270 36.722 38.000 -0.013 0.000 1.072 145 I HN 0.526 nan 8.210 nan 0.000 0.417 146 G N 1.977 110.756 108.800 -0.035 0.000 2.514 146 G HA2 0.107 4.067 3.960 -0.000 0.000 0.245 146 G HA3 0.107 4.067 3.960 -0.000 0.000 0.245 146 G C -1.497 173.384 174.900 -0.031 0.000 1.488 146 G CA -0.053 45.027 45.100 -0.033 0.000 1.063 146 G HN 0.137 nan 8.290 nan 0.000 0.557 147 P HA 0.097 nan 4.420 nan 0.000 0.242 147 P C 0.398 177.662 177.300 -0.060 0.000 1.197 147 P CA 0.929 64.014 63.100 -0.025 0.000 0.765 147 P CB 0.410 32.099 31.700 -0.019 0.000 0.936 148 T N -0.791 113.691 114.554 -0.120 0.000 2.906 148 T HA 0.491 4.841 4.350 -0.000 0.000 0.295 148 T C -1.022 173.459 174.700 -0.365 0.000 1.061 148 T CA -0.197 61.761 62.100 -0.237 0.000 1.000 148 T CB 1.735 70.482 68.868 -0.202 0.000 1.103 148 T HN -0.275 nan 8.240 nan 0.000 0.486 149 T N 3.642 117.754 114.554 -0.737 0.000 2.848 149 T HA 0.545 4.894 4.350 -0.000 0.000 0.285 149 T C -0.863 173.075 174.700 -1.271 0.000 0.995 149 T CA -0.760 60.788 62.100 -0.920 0.000 0.970 149 T CB 1.369 69.637 68.868 -1.000 0.000 0.976 149 T HN 0.420 nan 8.240 nan 0.000 0.441 150 K N 1.223 121.191 120.400 -0.720 0.000 2.281 150 K HA 0.843 5.162 4.320 -0.000 0.000 0.242 150 K C -0.371 176.065 176.600 -0.273 0.000 0.971 150 K CA -0.838 55.150 56.287 -0.499 0.000 0.834 150 K CB 2.177 34.522 32.500 -0.259 0.000 1.181 150 K HN 0.526 nan 8.250 nan 0.000 0.435 151 T N -0.163 114.345 114.554 -0.076 0.000 2.821 151 T HA 0.366 4.716 4.350 -0.000 0.000 0.306 151 T C -1.549 173.159 174.700 0.013 0.000 1.313 151 T CA -0.483 61.639 62.100 0.037 0.000 1.012 151 T CB 1.806 70.783 68.868 0.181 0.000 1.298 151 T HN 0.454 nan 8.240 nan 0.000 0.502 152 T N 3.064 117.613 114.554 -0.009 0.000 2.809 152 T HA 0.564 4.914 4.350 -0.000 0.000 0.284 152 T C -0.453 174.194 174.700 -0.088 0.000 0.992 152 T CA -0.488 61.582 62.100 -0.051 0.000 0.957 152 T CB 0.508 69.347 68.868 -0.048 0.000 0.942 152 T HN 0.419 nan 8.240 nan 0.000 0.439 153 L N 4.142 125.257 121.223 -0.180 0.000 2.305 153 L HA 0.549 4.889 4.340 -0.000 0.000 0.281 153 L C 1.110 177.827 176.870 -0.254 0.000 1.085 153 L CA -0.568 54.084 54.840 -0.314 0.000 0.813 153 L CB 0.609 42.284 42.059 -0.639 0.000 1.157 153 L HN 0.721 nan 8.230 nan 0.000 0.436 154 T N -2.629 111.813 114.554 -0.186 0.000 2.910 154 T HA 0.416 4.766 4.350 -0.000 0.000 0.287 154 T C -0.199 174.432 174.700 -0.115 0.000 1.050 154 T CA -0.721 61.303 62.100 -0.126 0.000 1.011 154 T CB 1.622 70.453 68.868 -0.063 0.000 1.195 154 T HN 0.640 nan 8.240 nan 0.000 0.540 155 D N -0.084 120.275 120.400 -0.069 0.000 2.708 155 D HA -0.114 4.526 4.640 -0.000 0.000 0.236 155 D C -0.385 175.891 176.300 -0.040 0.000 1.146 155 D CA 0.597 54.576 54.000 -0.035 0.000 0.662 155 D CB -1.653 39.143 40.800 -0.007 0.000 1.059 155 D HN 0.562 nan 8.370 nan 0.000 0.428 156 L N -0.569 120.605 121.223 -0.081 0.000 2.399 156 L HA 0.503 4.843 4.340 -0.000 0.000 0.265 156 L C 0.856 177.779 176.870 0.088 0.000 1.089 156 L CA -1.286 53.523 54.840 -0.052 0.000 0.802 156 L CB 0.880 42.744 42.059 -0.325 0.000 1.180 156 L HN -0.181 nan 8.230 nan 0.000 0.454 157 V N 2.251 122.306 119.914 0.234 0.000 2.508 157 V HA 0.136 4.256 4.120 -0.000 0.000 0.281 157 V C -1.942 174.247 176.094 0.157 0.000 1.041 157 V CA -1.364 61.039 62.300 0.172 0.000 1.016 157 V CB 0.627 32.547 31.823 0.162 0.000 0.984 157 V HN 0.610 nan 8.190 nan 0.000 0.478 158 P HA 0.116 nan 4.420 nan 0.000 0.267 158 P C 0.950 178.286 177.300 0.059 0.000 1.201 158 P CA 1.070 64.209 63.100 0.064 0.000 0.775 158 P CB 0.420 32.142 31.700 0.037 0.000 0.854 159 G N 0.203 109.030 108.800 0.045 0.000 2.233 159 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.270 159 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.270 159 G C 0.267 175.185 174.900 0.029 0.000 1.011 159 G CA 0.714 45.829 45.100 0.025 0.000 0.762 159 G HN 0.896 nan 8.290 nan 0.000 0.511 160 T N -2.546 112.049 114.554 0.067 0.000 2.924 160 T HA 0.646 4.996 4.350 -0.000 0.000 0.291 160 T C -0.404 174.313 174.700 0.028 0.000 1.045 160 T CA -0.279 61.826 62.100 0.008 0.000 1.015 160 T CB 2.487 71.311 68.868 -0.073 0.000 1.103 160 T HN 0.234 nan 8.240 nan 0.000 0.496 161 E N 1.484 121.641 120.200 -0.071 0.000 2.167 161 E HA 0.428 4.777 4.350 -0.000 0.000 0.284 161 E C -1.622 174.893 176.600 -0.143 0.000 1.016 161 E CA -0.353 56.031 56.400 -0.026 0.000 0.817 161 E CB 0.354 30.038 29.700 -0.028 0.000 1.080 161 E HN 0.596 nan 8.360 nan 0.000 0.397 162 Y N 1.573 121.894 120.300 0.034 0.000 2.420 162 Y HA 0.606 5.156 4.550 -0.000 0.000 0.334 162 Y C 0.837 176.769 175.900 0.053 0.000 1.094 162 Y CA -0.612 57.524 58.100 0.061 0.000 1.126 162 Y CB 2.312 40.805 38.460 0.055 0.000 1.217 162 Y HN 0.616 nan 8.280 nan 0.000 0.462 163 G N 1.581 110.506 108.800 0.209 0.000 2.372 163 G HA2 0.579 4.539 3.960 -0.000 0.000 0.323 163 G HA3 0.579 4.539 3.960 -0.000 0.000 0.323 163 G C -1.666 173.345 174.900 0.184 0.000 1.152 163 G CA -0.549 44.636 45.100 0.142 0.000 0.906 163 G HN 0.450 nan 8.290 nan 0.000 0.460 164 V N 1.046 121.031 119.914 0.117 0.000 2.656 164 V HA 0.867 4.987 4.120 -0.000 0.000 0.307 164 V C 0.471 176.579 176.094 0.023 0.000 1.051 164 V CA -0.569 61.792 62.300 0.102 0.000 0.893 164 V CB 2.048 33.904 31.823 0.055 0.000 0.999 164 V HN 1.009 nan 8.190 nan 0.000 0.426 165 G N 4.036 112.840 108.800 0.007 0.000 2.609 165 G HA2 0.768 4.728 3.960 -0.000 0.000 0.308 165 G HA3 0.768 4.728 3.960 -0.000 0.000 0.308 165 G C -1.147 173.693 174.900 -0.099 0.000 1.369 165 G CA -0.469 44.598 45.100 -0.054 0.000 0.958 165 G HN 0.581 nan 8.290 nan 0.000 0.499 166 I N 1.614 122.076 120.570 -0.180 0.000 2.389 166 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 166 I C -0.197 175.821 176.117 -0.165 0.000 0.999 166 I CA -0.596 60.533 61.300 -0.284 0.000 1.129 166 I CB 2.137 39.724 38.000 -0.688 0.000 1.288 166 I HN 0.271 nan 8.210 nan 0.000 0.444 167 S N 4.204 119.870 115.700 -0.057 0.000 2.473 167 S HA 0.652 5.122 4.470 -0.000 0.000 0.307 167 S C 0.051 174.704 174.600 0.087 0.000 1.094 167 S CA -0.613 57.593 58.200 0.010 0.000 1.070 167 S CB 1.900 65.094 63.200 -0.012 0.000 1.019 167 S HN 0.712 nan 8.310 nan 0.000 0.480 168 A N 2.715 125.583 122.820 0.080 0.000 2.440 168 A HA 0.560 4.880 4.320 -0.000 0.000 0.251 168 A C -0.390 177.102 177.584 -0.152 0.000 1.089 168 A CA -0.257 51.693 52.037 -0.145 0.000 0.779 168 A CB 0.024 19.007 19.000 -0.028 0.000 1.022 168 A HN 0.659 nan 8.150 nan 0.000 0.492 169 V N 3.455 123.224 119.914 -0.241 0.000 2.525 169 V HA 0.584 4.704 4.120 -0.000 0.000 0.299 169 V C -0.442 175.583 176.094 -0.116 0.000 1.034 169 V CA -0.300 61.924 62.300 -0.127 0.000 0.863 169 V CB 1.291 33.064 31.823 -0.084 0.000 0.999 169 V HN 0.974 nan 8.190 nan 0.000 0.423 170 M N 5.688 125.249 119.600 -0.066 0.000 2.326 170 M HA 0.621 5.101 4.480 -0.000 0.000 0.292 170 M C -0.188 176.099 176.300 -0.021 0.000 1.081 170 M CA 0.240 55.514 55.300 -0.043 0.000 0.919 170 M CB 1.341 33.919 32.600 -0.036 0.000 1.634 170 M HN 0.802 nan 8.290 nan 0.000 0.451 171 N N 1.191 119.882 118.700 -0.015 0.000 1.387 171 N HA -0.228 4.512 4.740 -0.000 0.000 0.119 171 N C 0.157 175.665 175.510 -0.004 0.000 0.852 171 N CA 1.222 54.269 53.050 -0.005 0.000 0.874 171 N CB -1.412 37.075 38.487 -0.000 0.000 0.970 171 N HN 0.847 nan 8.380 nan 0.000 0.642 172 S N -0.389 115.312 115.700 0.002 0.000 2.561 172 S HA 0.063 4.533 4.470 -0.000 0.000 0.225 172 S C 0.712 175.314 174.600 0.004 0.000 0.977 172 S CA 0.693 58.895 58.200 0.004 0.000 0.926 172 S CB 0.184 63.389 63.200 0.008 0.000 0.769 172 S HN 0.381 nan 8.310 nan 0.000 0.533 173 K N 1.524 121.926 120.400 0.002 0.000 2.270 173 K HA 0.326 4.645 4.320 -0.000 0.000 0.276 173 K C -0.200 176.397 176.600 -0.005 0.000 1.023 173 K CA 0.031 56.321 56.287 0.004 0.000 0.955 173 K CB 0.542 33.048 32.500 0.010 0.000 0.975 173 K HN 0.266 nan 8.250 nan 0.000 0.471 174 Q N 0.910 120.709 119.800 -0.002 0.000 2.375 174 Q HA 0.221 4.561 4.340 -0.000 0.000 0.271 174 Q C -0.864 175.135 176.000 -0.001 0.000 1.074 174 Q CA -0.791 55.007 55.803 -0.008 0.000 0.808 174 Q CB 2.200 30.933 28.738 -0.009 0.000 1.327 174 Q HN 0.783 nan 8.270 nan 0.000 0.441 175 S N 1.697 117.397 115.700 0.000 0.000 2.589 175 S HA 0.337 4.806 4.470 -0.000 0.000 0.265 175 S C 0.667 175.266 174.600 -0.001 0.000 1.342 175 S CA -0.851 57.355 58.200 0.010 0.000 1.005 175 S CB 0.218 63.432 63.200 0.024 0.000 0.909 175 S HN 0.631 nan 8.310 nan 0.000 0.555 176 I N -1.575 118.994 120.570 -0.002 0.000 2.993 176 I HA 0.373 4.543 4.170 -0.000 0.000 0.286 176 I C -2.678 173.426 176.117 -0.021 0.000 1.215 176 I CA -1.967 59.324 61.300 -0.014 0.000 1.393 176 I CB -0.389 37.603 38.000 -0.014 0.000 1.371 176 I HN 0.343 nan 8.210 nan 0.000 0.602 177 P HA 0.329 nan 4.420 nan 0.000 0.281 177 P C -1.103 176.167 177.300 -0.050 0.000 1.249 177 P CA -0.433 62.636 63.100 -0.052 0.000 0.810 177 P CB 1.211 32.871 31.700 -0.065 0.000 1.008 178 A N 1.659 124.436 122.820 -0.071 0.000 2.312 178 A HA 0.685 5.005 4.320 -0.000 0.000 0.326 178 A C 0.090 177.631 177.584 -0.073 0.000 1.172 178 A CA -0.247 51.751 52.037 -0.064 0.000 0.821 178 A CB 0.206 19.164 19.000 -0.069 0.000 1.166 178 A HN 0.592 nan 8.150 nan 0.000 0.493 179 T N 0.048 114.576 114.554 -0.044 0.000 2.885 179 T HA 0.789 5.139 4.350 -0.000 0.000 0.285 179 T C -0.329 174.362 174.700 -0.016 0.000 1.019 179 T CA -0.632 61.449 62.100 -0.031 0.000 1.010 179 T CB 1.292 70.148 68.868 -0.021 0.000 1.022 179 T HN 0.742 nan 8.240 nan 0.000 0.466 180 M N 2.299 121.896 119.600 -0.004 0.000 2.682 180 M HA 0.373 4.853 4.480 -0.000 0.000 0.272 180 M C -1.786 174.533 176.300 0.030 0.000 1.232 180 M CA -0.803 54.504 55.300 0.012 0.000 0.849 180 M CB 2.506 35.113 32.600 0.012 0.000 1.695 180 M HN 1.020 nan 8.290 nan 0.000 0.481 181 N N 1.408 120.129 118.700 0.035 0.000 2.362 181 N HA 0.889 5.628 4.740 -0.000 0.000 0.299 181 N C -1.814 173.728 175.510 0.053 0.000 1.170 181 N CA -0.545 52.536 53.050 0.053 0.000 0.825 181 N CB 2.420 40.933 38.487 0.043 0.000 1.299 181 N HN 0.720 nan 8.380 nan 0.000 0.502 182 A N 0.420 123.287 122.820 0.080 0.000 2.604 182 A HA 0.603 4.923 4.320 -0.000 0.000 0.295 182 A C -1.282 176.366 177.584 0.106 0.000 1.067 182 A CA -0.772 51.307 52.037 0.069 0.000 0.683 182 A CB 1.560 20.587 19.000 0.044 0.000 1.281 182 A HN 0.722 nan 8.150 nan 0.000 0.407 183 R N 0.892 121.437 120.500 0.075 0.000 2.294 183 R HA 0.603 4.943 4.340 -0.000 0.000 0.319 183 R C 0.228 176.575 176.300 0.078 0.000 0.984 183 R CA 0.487 56.637 56.100 0.083 0.000 0.861 183 R CB 0.833 31.159 30.300 0.043 0.000 1.104 183 R HN 0.934 nan 8.270 nan 0.000 0.451 184 T N 1.451 116.074 114.554 0.115 0.000 2.913 184 T HA 0.248 4.598 4.350 -0.000 0.000 0.297 184 T C 0.181 174.907 174.700 0.043 0.000 1.029 184 T CA -0.859 61.283 62.100 0.069 0.000 1.104 184 T CB 0.721 69.647 68.868 0.097 0.000 0.964 184 T HN 0.418 nan 8.240 nan 0.000 0.532 185 E N 0.549 120.762 120.200 0.021 0.000 2.442 185 E HA 0.159 4.509 4.350 -0.000 0.000 0.260 185 E C -0.091 176.516 176.600 0.012 0.000 1.148 185 E CA -0.519 55.888 56.400 0.011 0.000 0.976 185 E CB 0.246 29.948 29.700 0.004 0.000 0.967 185 E HN 0.593 nan 8.360 nan 0.000 0.454 186 L N 1.814 123.037 121.223 -0.001 0.000 2.350 186 L HA 0.126 4.466 4.340 -0.000 0.000 0.275 186 L C 0.078 176.946 176.870 -0.004 0.000 1.099 186 L CA -0.040 54.794 54.840 -0.010 0.000 0.808 186 L CB 0.994 43.033 42.059 -0.032 0.000 1.149 186 L HN 0.313 nan 8.230 nan 0.000 0.442 187 D N 1.426 121.828 120.400 0.003 0.000 2.341 187 D HA 0.262 4.901 4.640 -0.000 0.000 0.245 187 D C -0.721 175.594 176.300 0.026 0.000 1.106 187 D CA 0.174 54.186 54.000 0.020 0.000 0.905 187 D CB 0.929 41.750 40.800 0.035 0.000 1.202 187 D HN 0.543 nan 8.370 nan 0.000 0.426 188 S N 2.853 118.577 115.700 0.039 0.000 2.565 188 S HA 0.536 5.005 4.470 -0.000 0.000 0.290 188 S C -2.388 172.267 174.600 0.091 0.000 1.150 188 S CA -1.227 57.002 58.200 0.047 0.000 1.058 188 S CB 1.630 64.848 63.200 0.030 0.000 1.032 188 S HN 0.431 nan 8.310 nan 0.000 0.510 189 P HA 0.327 nan 4.420 nan 0.000 0.279 189 P C -0.767 176.592 177.300 0.098 0.000 1.239 189 P CA -0.472 62.718 63.100 0.150 0.000 0.789 189 P CB 0.688 32.432 31.700 0.073 0.000 0.933 190 R N 1.018 121.594 120.500 0.126 0.000 2.923 190 R HA 0.325 4.665 4.340 -0.000 0.000 0.252 190 R C -0.287 176.082 176.300 0.114 0.000 1.130 190 R CA -0.760 55.397 56.100 0.094 0.000 1.043 190 R CB 0.160 30.506 30.300 0.076 0.000 1.205 190 R HN 0.309 nan 8.270 nan 0.000 0.495 191 D N 0.284 120.735 120.400 0.084 0.000 2.860 191 D HA -0.184 4.456 4.640 -0.000 0.000 0.229 191 D C -0.336 176.035 176.300 0.117 0.000 1.169 191 D CA 0.669 54.718 54.000 0.082 0.000 0.737 191 D CB -1.082 39.758 40.800 0.066 0.000 1.080 191 D HN 0.309 nan 8.370 nan 0.000 0.424 192 L N -0.373 120.936 121.223 0.143 0.000 2.601 192 L HA 0.155 4.495 4.340 -0.000 0.000 0.277 192 L C 0.073 177.017 176.870 0.123 0.000 1.219 192 L CA 1.080 56.030 54.840 0.184 0.000 0.915 192 L CB 0.085 42.209 42.059 0.108 0.000 1.160 192 L HN 0.136 nan 8.230 nan 0.000 0.494 193 M N 4.276 123.951 119.600 0.125 0.000 2.716 193 M HA 0.447 4.926 4.480 -0.000 0.000 0.278 193 M C -0.880 175.463 176.300 0.072 0.000 1.281 193 M CA -1.110 54.237 55.300 0.078 0.000 0.814 193 M CB 2.222 34.852 32.600 0.051 0.000 1.719 193 M HN 0.407 nan 8.290 nan 0.000 0.457 194 V N -1.037 118.906 119.914 0.049 0.000 2.583 194 V HA 0.440 4.560 4.120 -0.000 0.000 0.287 194 V C 0.237 176.343 176.094 0.020 0.000 1.051 194 V CA -0.127 62.196 62.300 0.038 0.000 1.010 194 V CB 0.616 32.459 31.823 0.034 0.000 0.988 194 V HN 1.019 nan 8.190 nan 0.000 0.478 195 T N 2.326 116.887 114.554 0.011 0.000 3.111 195 T HA 0.525 4.874 4.350 -0.000 0.000 0.236 195 T C 0.782 175.478 174.700 -0.006 0.000 0.984 195 T CA 0.744 62.840 62.100 -0.006 0.000 1.195 195 T CB 0.234 69.089 68.868 -0.022 0.000 0.929 195 T HN 1.164 nan 8.240 nan 0.000 0.431 196 A N 0.837 123.654 122.820 -0.005 0.000 2.337 196 A HA 0.744 5.063 4.320 -0.000 0.000 0.331 196 A C -0.218 177.372 177.584 0.010 0.000 1.137 196 A CA -0.626 51.409 52.037 -0.003 0.000 0.807 196 A CB 1.196 20.188 19.000 -0.014 0.000 1.250 196 A HN 0.175 nan 8.150 nan 0.000 0.468 197 S N 0.928 116.640 115.700 0.021 0.000 2.472 197 S HA 0.276 4.746 4.470 -0.000 0.000 0.191 197 S C -0.080 174.551 174.600 0.052 0.000 1.244 197 S CA -0.341 57.887 58.200 0.046 0.000 1.227 197 S CB 0.253 63.489 63.200 0.060 0.000 1.381 197 S HN 0.676 nan 8.310 nan 0.000 0.394 198 S N 1.155 116.874 115.700 0.032 0.000 2.661 198 S HA 0.238 4.708 4.470 -0.000 0.000 0.265 198 S C 1.255 175.882 174.600 0.045 0.000 1.225 198 S CA -0.714 57.504 58.200 0.031 0.000 0.986 198 S CB 0.775 63.981 63.200 0.010 0.000 1.008 198 S HN 0.573 nan 8.310 nan 0.000 0.565 199 E N -0.131 120.094 120.200 0.041 0.000 2.347 199 E HA -0.061 4.289 4.350 -0.000 0.000 0.196 199 E C 0.645 177.273 176.600 0.047 0.000 1.008 199 E CA 0.793 57.223 56.400 0.050 0.000 0.852 199 E CB 0.122 29.846 29.700 0.040 0.000 0.783 199 E HN 0.571 nan 8.360 nan 0.000 0.505 200 T N -1.115 113.455 114.554 0.027 0.000 2.954 200 T HA 0.054 4.404 4.350 -0.000 0.000 0.252 200 T C 0.228 174.919 174.700 -0.015 0.000 0.983 200 T CA 0.150 62.260 62.100 0.017 0.000 0.941 200 T CB 0.784 69.657 68.868 0.008 0.000 1.141 200 T HN 0.073 nan 8.240 nan 0.000 0.500 201 S N 0.643 116.327 115.700 -0.028 0.000 2.595 201 S HA 0.800 5.270 4.470 -0.000 0.000 0.281 201 S C -1.376 173.188 174.600 -0.060 0.000 1.117 201 S CA -0.946 57.214 58.200 -0.067 0.000 0.873 201 S CB 1.805 64.965 63.200 -0.067 0.000 1.108 201 S HN 0.212 nan 8.310 nan 0.000 0.477 202 I N 1.730 122.246 120.570 -0.089 0.000 2.468 202 I HA 0.304 4.474 4.170 -0.000 0.000 0.285 202 I C -0.655 175.440 176.117 -0.037 0.000 1.039 202 I CA -0.533 60.735 61.300 -0.054 0.000 1.074 202 I CB 2.354 40.313 38.000 -0.068 0.000 1.228 202 I HN 0.664 nan 8.210 nan 0.000 0.436 203 S N 7.400 123.088 115.700 -0.020 0.000 2.473 203 S HA 0.498 4.968 4.470 -0.000 0.000 0.312 203 S C -0.149 174.466 174.600 0.025 0.000 1.087 203 S CA -0.590 57.601 58.200 -0.015 0.000 1.077 203 S CB -0.137 63.040 63.200 -0.038 0.000 1.065 203 S HN 0.341 nan 8.310 nan 0.000 0.510 204 L N 2.821 124.099 121.223 0.090 0.000 2.350 204 L HA 0.648 4.988 4.340 -0.000 0.000 0.275 204 L C 0.655 177.594 176.870 0.114 0.000 1.099 204 L CA -0.287 54.645 54.840 0.152 0.000 0.808 204 L CB 0.472 42.687 42.059 0.261 0.000 1.149 204 L HN 0.601 nan 8.230 nan 0.000 0.442 205 I N 0.922 121.533 120.570 0.067 0.000 2.924 205 I HA 0.847 5.016 4.170 -0.000 0.000 0.316 205 I C -0.707 175.485 176.117 0.124 0.000 1.014 205 I CA -0.628 60.624 61.300 -0.080 0.000 1.106 205 I CB 1.467 39.413 38.000 -0.090 0.000 1.311 205 I HN 0.903 nan 8.210 nan 0.000 0.502 206 W N 0.588 121.849 121.300 -0.066 0.000 3.499 206 W HA 0.568 5.228 4.660 -0.000 0.000 0.288 206 W C -0.918 175.562 176.519 -0.064 0.000 1.258 206 W CA -0.804 56.497 57.345 -0.072 0.000 1.203 206 W CB -0.012 29.378 29.460 -0.117 0.000 1.325 206 W HN 0.691 nan 8.180 nan 0.000 0.564 207 T N 4.179 118.854 114.554 0.202 0.000 2.761 207 T HA 0.026 4.375 4.350 -0.000 0.000 0.287 207 T C 0.453 175.324 174.700 0.285 0.000 0.931 207 T CA 0.007 62.194 62.100 0.145 0.000 1.164 207 T CB 0.126 69.061 68.868 0.111 0.000 0.876 207 T HN 0.462 nan 8.240 nan 0.000 0.534 208 K N 2.771 123.298 120.400 0.211 0.000 2.543 208 K HA 0.081 4.401 4.320 -0.000 0.000 0.279 208 K C 0.621 177.408 176.600 0.312 0.000 1.001 208 K CA -0.198 56.281 56.287 0.321 0.000 1.088 208 K CB 0.223 32.840 32.500 0.195 0.000 0.863 208 K HN 0.721 nan 8.250 nan 0.000 0.488 209 A N 3.177 126.251 122.820 0.423 0.000 2.366 209 A HA 0.173 4.493 4.320 -0.000 0.000 0.250 209 A C 0.006 177.693 177.584 0.171 0.000 1.099 209 A CA -0.015 52.174 52.037 0.254 0.000 0.794 209 A CB 0.743 19.875 19.000 0.220 0.000 1.056 209 A HN 0.729 nan 8.150 nan 0.000 0.499 210 S N -1.009 114.752 115.700 0.102 0.000 2.568 210 S HA 0.705 5.174 4.470 -0.000 0.000 0.302 210 S C 0.244 174.873 174.600 0.049 0.000 1.082 210 S CA 0.669 58.915 58.200 0.076 0.000 1.009 210 S CB 0.754 63.994 63.200 0.066 0.000 1.069 210 S HN 2.729 nan 8.310 nan 0.000 0.500 211 G N 3.020 111.848 108.800 0.047 0.000 2.796 211 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.226 211 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.226 211 G C -2.972 171.939 174.900 0.017 0.000 1.381 211 G CA -0.487 44.635 45.100 0.036 0.000 0.867 211 G HN 0.745 nan 8.290 nan 0.000 0.552 212 P HA 0.475 nan 4.420 nan 0.000 0.271 212 P C 0.245 177.521 177.300 -0.040 0.000 1.233 212 P CA 0.285 63.381 63.100 -0.007 0.000 0.764 212 P CB 0.461 32.161 31.700 -0.001 0.000 0.825 213 I N -0.139 120.388 120.570 -0.071 0.000 3.206 213 I HA 0.488 4.658 4.170 -0.000 0.000 0.313 213 I C -0.140 175.912 176.117 -0.108 0.000 1.103 213 I CA -0.919 60.299 61.300 -0.136 0.000 0.985 213 I CB 2.204 40.049 38.000 -0.259 0.000 1.240 213 I HN -0.071 nan 8.210 nan 0.000 0.464 214 D N -0.074 120.243 120.400 -0.137 0.000 2.369 214 D HA 0.133 4.773 4.640 -0.000 0.000 0.231 214 D C -0.041 176.325 176.300 0.109 0.000 0.967 214 D CA 1.423 55.428 54.000 0.009 0.000 0.905 214 D CB 0.234 41.076 40.800 0.070 0.000 1.044 214 D HN 0.728 nan 8.370 nan 0.000 0.487 215 H N -2.717 116.253 119.070 -0.167 0.000 2.935 215 H HA 0.215 4.770 4.556 -0.000 0.000 0.297 215 H C -1.426 173.740 175.328 -0.270 0.000 1.423 215 H CA -0.757 55.197 56.048 -0.156 0.000 1.161 215 H CB -0.131 29.611 29.762 -0.033 0.000 1.841 215 H HN -0.153 nan 8.280 nan 0.000 0.506 216 Y N 0.185 120.508 120.300 0.038 0.000 2.488 216 Y HA 0.588 5.137 4.550 -0.000 0.000 0.325 216 Y C 0.797 176.647 175.900 -0.084 0.000 1.204 216 Y CA -0.821 57.210 58.100 -0.114 0.000 1.229 216 Y CB 1.544 39.863 38.460 -0.235 0.000 1.274 216 Y HN 0.461 nan 8.280 nan 0.000 0.493 217 R N 2.242 122.755 120.500 0.021 0.000 2.500 217 R HA 0.512 4.851 4.340 -0.000 0.000 0.299 217 R C -2.017 174.242 176.300 -0.068 0.000 1.038 217 R CA -0.380 55.715 56.100 -0.008 0.000 0.903 217 R CB 0.533 30.838 30.300 0.008 0.000 1.177 217 R HN 0.754 nan 8.270 nan 0.000 0.455 218 I N 4.250 124.761 120.570 -0.098 0.000 2.312 218 I HA 0.200 4.370 4.170 -0.000 0.000 0.291 218 I C 0.430 176.589 176.117 0.069 0.000 1.031 218 I CA -0.365 60.890 61.300 -0.075 0.000 1.293 218 I CB 1.738 39.646 38.000 -0.154 0.000 1.403 218 I HN 0.564 nan 8.210 nan 0.000 0.484 219 T N 4.038 118.639 114.554 0.078 0.000 2.824 219 T HA 0.709 5.058 4.350 -0.000 0.000 0.280 219 T C -0.606 174.214 174.700 0.200 0.000 0.995 219 T CA -0.653 61.504 62.100 0.094 0.000 1.009 219 T CB 1.093 69.962 68.868 0.001 0.000 0.955 219 T HN 0.361 nan 8.240 nan 0.000 0.452 220 F N -0.381 119.585 119.950 0.027 0.000 2.536 220 F HA 0.697 5.223 4.527 -0.000 0.000 0.322 220 F C -0.709 175.213 175.800 0.204 0.000 1.144 220 F CA -1.025 57.029 58.000 0.090 0.000 0.924 220 F CB 1.632 40.613 39.000 -0.031 0.000 1.181 220 F HN 0.489 nan 8.300 nan 0.000 0.438 221 T N 5.004 119.736 114.554 0.297 0.000 2.864 221 T HA 0.344 4.694 4.350 -0.000 0.000 0.310 221 T C -2.145 172.608 174.700 0.089 0.000 1.040 221 T CA -1.115 61.064 62.100 0.132 0.000 0.977 221 T CB 1.819 70.713 68.868 0.044 0.000 0.976 221 T HN 0.466 nan 8.240 nan 0.000 0.459 222 P HA 0.167 nan 4.420 nan 0.000 0.212 222 P C 0.828 177.980 177.300 -0.246 0.000 1.146 222 P CA 0.220 63.042 63.100 -0.464 0.000 0.891 222 P CB 0.406 31.651 31.700 -0.757 0.000 0.773 223 S N -1.189 114.416 115.700 -0.158 0.000 2.671 223 S HA 0.312 4.782 4.470 -0.000 0.000 0.272 223 S C 1.628 176.184 174.600 -0.073 0.000 1.174 223 S CA -0.294 57.842 58.200 -0.107 0.000 1.004 223 S CB 0.207 63.358 63.200 -0.082 0.000 1.077 223 S HN -0.049 nan 8.310 nan 0.000 0.553 224 S N 0.868 116.534 115.700 -0.057 0.000 2.378 224 S HA -0.086 4.384 4.470 -0.000 0.000 0.221 224 S C 1.771 176.349 174.600 -0.036 0.000 1.037 224 S CA 1.673 59.849 58.200 -0.041 0.000 1.069 224 S CB -0.987 62.192 63.200 -0.034 0.000 1.006 224 S HN 0.859 nan 8.310 nan 0.000 0.423 225 G N 0.157 108.936 108.800 -0.037 0.000 2.486 225 G HA2 0.211 4.171 3.960 -0.000 0.000 0.210 225 G HA3 0.211 4.171 3.960 -0.000 0.000 0.210 225 G C 0.537 175.411 174.900 -0.043 0.000 1.168 225 G CA -0.345 44.734 45.100 -0.035 0.000 0.820 225 G HN 0.470 nan 8.290 nan 0.000 0.544 226 I N 2.968 123.510 120.570 -0.047 0.000 2.664 226 I HA 0.263 4.432 4.170 -0.000 0.000 0.284 226 I C -0.252 175.816 176.117 -0.083 0.000 1.154 226 I CA -0.133 61.133 61.300 -0.058 0.000 1.402 226 I CB 0.498 38.470 38.000 -0.047 0.000 1.395 226 I HN 0.174 nan 8.210 nan 0.000 0.545 227 S N 4.515 120.145 115.700 -0.116 0.000 2.571 227 S HA 0.628 5.098 4.470 -0.000 0.000 0.284 227 S C -0.611 173.816 174.600 -0.288 0.000 1.128 227 S CA -0.804 57.284 58.200 -0.187 0.000 0.970 227 S CB 1.822 64.949 63.200 -0.122 0.000 1.039 227 S HN 0.526 nan 8.310 nan 0.000 0.485 228 S N 1.687 117.033 115.700 -0.590 0.000 2.704 228 S HA 0.672 5.142 4.470 -0.000 0.000 0.305 228 S C -0.700 173.552 174.600 -0.579 0.000 1.107 228 S CA -0.949 56.870 58.200 -0.635 0.000 0.993 228 S CB 1.215 63.941 63.200 -0.791 0.000 1.110 228 S HN 0.831 nan 8.310 nan 0.000 0.534 229 E N 0.371 120.459 120.200 -0.186 0.000 2.317 229 E HA 0.686 5.036 4.350 -0.000 0.000 0.270 229 E C -1.479 175.201 176.600 0.134 0.000 0.885 229 E CA -0.840 55.569 56.400 0.014 0.000 0.760 229 E CB 2.073 31.764 29.700 -0.016 0.000 1.227 229 E HN 0.296 nan 8.360 nan 0.000 0.434 230 V N 0.350 120.326 119.914 0.104 0.000 3.130 230 V HA 0.540 4.659 4.120 -0.000 0.000 0.310 230 V C -0.285 175.766 176.094 -0.070 0.000 1.158 230 V CA -0.845 61.453 62.300 -0.003 0.000 1.029 230 V CB 2.192 33.932 31.823 -0.138 0.000 1.057 230 V HN 0.661 nan 8.190 nan 0.000 0.436 231 T N 1.425 115.930 114.554 -0.082 0.000 2.912 231 T HA 0.779 5.129 4.350 -0.000 0.000 0.288 231 T C -1.107 173.559 174.700 -0.057 0.000 1.030 231 T CA -0.334 61.750 62.100 -0.028 0.000 1.020 231 T CB 1.615 70.462 68.868 -0.035 0.000 1.056 231 T HN 0.593 nan 8.240 nan 0.000 0.480 232 V N 4.603 124.560 119.914 0.071 0.000 2.668 232 V HA 0.407 4.527 4.120 -0.000 0.000 0.304 232 V C -2.524 173.754 176.094 0.306 0.000 1.071 232 V CA -2.116 60.288 62.300 0.173 0.000 0.894 232 V CB 1.598 33.544 31.823 0.205 0.000 1.008 232 V HN 0.686 nan 8.190 nan 0.000 0.425 233 P HA 0.237 nan 4.420 nan 0.000 0.270 233 P C 0.792 178.284 177.300 0.320 0.000 1.227 233 P CA -0.121 63.118 63.100 0.232 0.000 0.788 233 P CB 0.712 32.510 31.700 0.162 0.000 0.926 234 R N 0.767 121.392 120.500 0.209 0.000 2.115 234 R HA -0.262 4.077 4.340 -0.000 0.000 0.239 234 R C 1.848 178.327 176.300 0.299 0.000 1.133 234 R CA 2.400 58.618 56.100 0.197 0.000 0.935 234 R CB -1.095 29.261 30.300 0.094 0.000 0.853 234 R HN 0.564 nan 8.270 nan 0.000 0.433 235 D N 0.151 120.671 120.400 0.199 0.000 2.154 235 D HA -0.154 4.486 4.640 -0.000 0.000 0.190 235 D C 0.376 176.776 176.300 0.166 0.000 1.003 235 D CA 1.276 55.368 54.000 0.152 0.000 0.849 235 D CB 0.083 40.946 40.800 0.105 0.000 0.942 235 D HN 0.018 nan 8.370 nan 0.000 0.446 236 R N -1.117 119.510 120.500 0.213 0.000 2.734 236 R HA 0.168 4.507 4.340 -0.000 0.000 0.266 236 R C 0.531 176.850 176.300 0.032 0.000 1.044 236 R CA 0.761 56.945 56.100 0.141 0.000 1.128 236 R CB 0.682 31.122 30.300 0.233 0.000 1.010 236 R HN 0.007 nan 8.270 nan 0.000 0.461 237 T N 0.078 114.417 114.554 -0.358 0.000 3.087 237 T HA 0.123 4.473 4.350 -0.000 0.000 0.283 237 T C -1.022 172.658 174.700 -1.700 0.000 0.956 237 T CA 0.051 61.551 62.100 -1.000 0.000 0.894 237 T CB 0.324 68.868 68.868 -0.539 0.000 1.160 237 T HN 0.720 nan 8.240 nan 0.000 0.532 238 S N 0.274 115.354 115.700 -1.033 0.000 2.537 238 S HA 0.764 5.234 4.470 -0.000 0.000 0.270 238 S C -1.650 172.943 174.600 -0.011 0.000 1.142 238 S CA -0.853 56.963 58.200 -0.641 0.000 0.870 238 S CB 2.270 65.261 63.200 -0.348 0.000 1.112 238 S HN 0.207 nan 8.310 nan 0.000 0.466 239 Y N 0.414 120.783 120.300 0.114 0.000 2.609 239 Y HA 0.697 5.247 4.550 -0.000 0.000 0.342 239 Y C -0.964 174.967 175.900 0.052 0.000 1.058 239 Y CA -0.412 57.771 58.100 0.138 0.000 1.055 239 Y CB 2.482 41.087 38.460 0.242 0.000 1.292 239 Y HN 0.826 nan 8.280 nan 0.000 0.476 240 T N 5.246 119.503 114.554 -0.495 0.000 2.809 240 T HA 0.481 4.831 4.350 -0.000 0.000 0.284 240 T C -0.720 173.780 174.700 -0.333 0.000 0.992 240 T CA -0.620 61.295 62.100 -0.309 0.000 0.957 240 T CB 0.420 69.119 68.868 -0.282 0.000 0.942 240 T HN 0.453 nan 8.240 nan 0.000 0.439 241 L N 2.836 124.002 121.223 -0.095 0.000 2.417 241 L HA 0.404 4.744 4.340 -0.000 0.000 0.268 241 L C 1.661 178.435 176.870 -0.160 0.000 1.158 241 L CA -0.335 54.423 54.840 -0.137 0.000 0.819 241 L CB 0.642 42.488 42.059 -0.355 0.000 1.112 241 L HN 0.857 nan 8.230 nan 0.000 0.458 242 T N -4.355 110.122 114.554 -0.128 0.000 3.048 242 T HA 0.082 4.432 4.350 -0.000 0.000 0.254 242 T C 0.252 174.928 174.700 -0.040 0.000 0.942 242 T CA -0.251 61.801 62.100 -0.080 0.000 0.931 242 T CB 0.334 69.166 68.868 -0.060 0.000 1.220 242 T HN 0.401 nan 8.240 nan 0.000 0.503 243 D N 1.234 121.623 120.400 -0.018 0.000 2.427 243 D HA 0.633 5.273 4.640 -0.000 0.000 0.226 243 D C -0.749 175.602 176.300 0.085 0.000 1.076 243 D CA -0.324 53.703 54.000 0.046 0.000 0.849 243 D CB 0.524 41.376 40.800 0.085 0.000 1.052 243 D HN 0.438 nan 8.370 nan 0.000 0.515 244 L N 1.651 122.931 121.223 0.096 0.000 2.568 244 L HA 0.398 4.738 4.340 -0.000 0.000 0.257 244 L C 0.154 177.134 176.870 0.183 0.000 1.024 244 L CA -1.117 53.838 54.840 0.191 0.000 0.854 244 L CB 1.810 43.934 42.059 0.109 0.000 1.460 244 L HN 0.107 nan 8.230 nan 0.000 0.409 245 E N 1.107 121.448 120.200 0.235 0.000 2.392 245 E HA 0.223 4.573 4.350 -0.000 0.000 0.259 245 E C -2.388 174.279 176.600 0.111 0.000 1.108 245 E CA -1.268 55.206 56.400 0.125 0.000 0.916 245 E CB 0.329 30.064 29.700 0.059 0.000 0.989 245 E HN 0.258 nan 8.360 nan 0.000 0.432 246 P HA 0.126 nan 4.420 nan 0.000 0.275 246 P C -0.381 176.943 177.300 0.040 0.000 1.276 246 P CA 0.093 63.223 63.100 0.051 0.000 0.782 246 P CB 0.553 32.272 31.700 0.032 0.000 0.851 247 G N 3.677 112.514 108.800 0.062 0.000 2.363 247 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.286 247 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.286 247 G C 0.801 175.683 174.900 -0.029 0.000 0.975 247 G CA 0.071 45.199 45.100 0.046 0.000 1.309 247 G HN 0.663 nan 8.290 nan 0.000 0.491 248 A N 0.610 123.421 122.820 -0.015 0.000 2.308 248 A HA 0.554 4.873 4.320 -0.000 0.000 0.217 248 A C 1.088 178.459 177.584 -0.354 0.000 1.216 248 A CA 1.100 53.032 52.037 -0.175 0.000 0.864 248 A CB -0.094 18.785 19.000 -0.201 0.000 0.902 248 A HN 1.432 nan 8.150 nan 0.000 0.499 249 E N -1.105 118.875 120.200 -0.367 0.000 2.302 249 E HA -0.222 4.128 4.350 -0.000 0.000 0.186 249 E C -1.027 175.411 176.600 -0.269 0.000 1.444 249 E CA 0.244 56.250 56.400 -0.658 0.000 0.671 249 E CB -1.957 27.127 29.700 -1.027 0.000 1.122 249 E HN 0.708 nan 8.360 nan 0.000 0.366 250 Y N 0.064 120.342 120.300 -0.037 0.000 2.260 250 Y HA 0.470 5.020 4.550 -0.000 0.000 0.339 250 Y C 1.321 177.280 175.900 0.098 0.000 1.317 250 Y CA -0.172 57.961 58.100 0.054 0.000 1.514 250 Y CB 0.760 39.283 38.460 0.105 0.000 1.382 250 Y HN 0.181 nan 8.280 nan 0.000 0.581 251 I N 2.361 123.105 120.570 0.290 0.000 2.548 251 I HA 0.317 4.487 4.170 -0.000 0.000 0.287 251 I C -1.347 174.890 176.117 0.200 0.000 1.103 251 I CA -0.366 61.060 61.300 0.211 0.000 1.049 251 I CB 1.596 39.679 38.000 0.140 0.000 1.232 251 I HN 0.332 nan 8.210 nan 0.000 0.429 252 I N 4.815 125.482 120.570 0.163 0.000 2.433 252 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 252 I C 0.067 176.229 176.117 0.075 0.000 1.001 252 I CA -0.370 61.013 61.300 0.138 0.000 1.119 252 I CB 2.175 40.239 38.000 0.106 0.000 1.289 252 I HN 0.531 nan 8.210 nan 0.000 0.438 253 S N 7.339 123.073 115.700 0.056 0.000 2.501 253 S HA 0.737 5.206 4.470 -0.000 0.000 0.301 253 S C -0.867 173.709 174.600 -0.039 0.000 1.096 253 S CA -0.584 57.621 58.200 0.009 0.000 1.063 253 S CB 1.533 64.741 63.200 0.013 0.000 1.042 253 S HN 0.587 nan 8.310 nan 0.000 0.494 254 I N 2.811 123.328 120.570 -0.088 0.000 2.646 254 I HA 0.732 4.902 4.170 -0.000 0.000 0.299 254 I C -0.796 175.254 176.117 -0.111 0.000 1.036 254 I CA -0.044 61.154 61.300 -0.171 0.000 1.074 254 I CB 2.301 40.080 38.000 -0.368 0.000 1.258 254 I HN 0.797 nan 8.210 nan 0.000 0.430 255 T N 5.060 119.561 114.554 -0.087 0.000 2.932 255 T HA 0.716 5.066 4.350 -0.000 0.000 0.318 255 T C -1.321 173.354 174.700 -0.040 0.000 1.265 255 T CA -0.352 61.720 62.100 -0.047 0.000 1.036 255 T CB 1.306 70.144 68.868 -0.050 0.000 1.209 255 T HN 0.782 nan 8.240 nan 0.000 0.484 256 A N 3.147 125.928 122.820 -0.064 0.000 2.306 256 A HA 0.786 5.105 4.320 -0.000 0.000 0.314 256 A C -0.312 177.140 177.584 -0.220 0.000 1.164 256 A CA -0.493 51.427 52.037 -0.196 0.000 0.822 256 A CB 0.559 19.437 19.000 -0.203 0.000 1.130 256 A HN 0.826 nan 8.150 nan 0.000 0.496 257 E N 0.478 120.470 120.200 -0.346 0.000 2.222 257 E HA 0.566 4.916 4.350 -0.000 0.000 0.267 257 E C -0.764 175.644 176.600 -0.320 0.000 0.884 257 E CA -0.666 55.534 56.400 -0.334 0.000 0.764 257 E CB 2.493 31.917 29.700 -0.461 0.000 1.169 257 E HN 0.603 nan 8.360 nan 0.000 0.413 258 R N 1.883 122.270 120.500 -0.188 0.000 2.515 258 R HA 0.457 4.797 4.340 -0.000 0.000 0.291 258 R C 0.393 176.648 176.300 -0.074 0.000 1.046 258 R CA 0.370 56.395 56.100 -0.124 0.000 0.914 258 R CB 1.160 31.405 30.300 -0.091 0.000 1.191 258 R HN 0.745 nan 8.270 nan 0.000 0.435 259 G N 3.300 112.073 108.800 -0.044 0.000 2.651 259 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.315 259 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.315 259 G C 0.448 175.332 174.900 -0.025 0.000 1.258 259 G CA 0.429 45.517 45.100 -0.021 0.000 1.002 259 G HN 0.663 nan 8.290 nan 0.000 0.551 260 R N 0.889 121.376 120.500 -0.022 0.000 2.310 260 R HA 0.150 4.490 4.340 -0.000 0.000 0.202 260 R C 1.323 177.606 176.300 -0.028 0.000 0.933 260 R CA 0.325 56.413 56.100 -0.020 0.000 1.054 260 R CB 0.143 30.435 30.300 -0.013 0.000 0.985 260 R HN 0.578 nan 8.270 nan 0.000 0.489 261 Q N 1.366 121.143 119.800 -0.038 0.000 2.241 261 Q HA 0.119 4.458 4.340 -0.000 0.000 0.254 261 Q C -0.854 175.110 176.000 -0.061 0.000 0.917 261 Q CA -0.366 55.413 55.803 -0.040 0.000 0.919 261 Q CB 1.523 30.241 28.738 -0.034 0.000 1.237 261 Q HN 0.144 nan 8.270 nan 0.000 0.434 262 Q N 0.289 120.057 119.800 -0.053 0.000 2.413 262 Q HA 0.622 4.961 4.340 -0.000 0.000 0.276 262 Q C -0.945 175.026 176.000 -0.048 0.000 1.099 262 Q CA -1.004 54.759 55.803 -0.066 0.000 0.814 262 Q CB 1.763 30.462 28.738 -0.065 0.000 1.379 262 Q HN 0.574 nan 8.270 nan 0.000 0.436 263 S N 1.473 117.142 115.700 -0.051 0.000 2.669 263 S HA 0.436 4.905 4.470 -0.000 0.000 0.270 263 S C 0.408 174.995 174.600 -0.022 0.000 1.225 263 S CA -0.943 57.238 58.200 -0.031 0.000 0.991 263 S CB 0.501 63.686 63.200 -0.025 0.000 0.987 263 S HN 0.600 nan 8.310 nan 0.000 0.552 264 L N 0.859 122.075 121.223 -0.011 0.000 2.472 264 L HA 0.219 4.559 4.340 -0.000 0.000 0.273 264 L C 1.056 177.922 176.870 -0.007 0.000 1.254 264 L CA 0.405 55.241 54.840 -0.007 0.000 0.823 264 L CB 0.041 42.100 42.059 -0.000 0.000 1.096 264 L HN 0.864 nan 8.230 nan 0.000 0.521 265 E N -0.422 119.775 120.200 -0.005 0.000 2.280 265 E HA 0.292 4.641 4.350 -0.000 0.000 0.264 265 E C -0.995 175.604 176.600 -0.001 0.000 1.064 265 E CA -0.245 56.151 56.400 -0.008 0.000 0.900 265 E CB 1.663 31.360 29.700 -0.005 0.000 1.123 265 E HN 0.457 nan 8.360 nan 0.000 0.418 266 S N -0.028 115.666 115.700 -0.009 0.000 2.595 266 S HA 0.684 5.154 4.470 -0.000 0.000 0.281 266 S C -1.530 173.072 174.600 0.004 0.000 1.117 266 S CA -0.438 57.763 58.200 0.002 0.000 0.873 266 S CB 1.795 64.998 63.200 0.004 0.000 1.108 266 S HN 0.438 nan 8.310 nan 0.000 0.477 267 T N 1.640 116.207 114.554 0.022 0.000 3.159 267 T HA 0.550 4.900 4.350 -0.000 0.000 0.343 267 T C -1.088 173.641 174.700 0.048 0.000 1.364 267 T CA -0.581 61.540 62.100 0.035 0.000 1.102 267 T CB 1.180 70.071 68.868 0.038 0.000 1.263 267 T HN 1.036 nan 8.240 nan 0.000 0.477 268 V N -0.258 119.693 119.914 0.061 0.000 3.167 268 V HA 0.963 5.083 4.120 -0.000 0.000 0.310 268 V C -1.266 174.887 176.094 0.099 0.000 1.207 268 V CA -1.500 60.841 62.300 0.069 0.000 1.059 268 V CB 2.080 33.940 31.823 0.062 0.000 1.079 268 V HN 0.957 nan 8.190 nan 0.000 0.446 269 D N 0.510 120.976 120.400 0.111 0.000 2.272 269 D HA 0.841 5.480 4.640 -0.000 0.000 0.247 269 D C -0.311 176.110 176.300 0.202 0.000 0.990 269 D CA -0.403 53.707 54.000 0.184 0.000 0.931 269 D CB 1.983 42.918 40.800 0.226 0.000 1.195 269 D HN 1.199 nan 8.370 nan 0.000 0.477 270 A N 0.403 123.420 122.820 0.327 0.000 2.520 270 A HA 0.627 4.947 4.320 -0.000 0.000 0.298 270 A C -1.712 176.214 177.584 0.571 0.000 1.051 270 A CA -0.758 51.477 52.037 0.331 0.000 0.690 270 A CB 0.960 20.075 19.000 0.192 0.000 1.281 270 A HN 0.417 nan 8.150 nan 0.000 0.402 271 F N 0.000 120.009 119.950 0.098 0.000 2.286 271 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 271 F CA 0.000 58.057 58.000 0.094 0.000 1.383 271 F CB 0.000 39.035 39.000 0.059 0.000 1.145 271 F HN 0.000 nan 8.300 nan 0.000 0.574