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 2pno_1_D DATA FIRST_RESID 2 DATA SEQUENCE KDEVALLAAV TLLGVLLQAY FSLQVISARR AFRVSPPLTT GPPEFERVYR DATA SEQUENCE AQVNCSEYFP LFLATLWVAG IFFHEGAAAL CGLVYLFARL RYFQGYARSA DATA SEQUENCE QLRLAPLYAS ARALWLLVAL AALGLLAHFL PAALRAALLG RLRTLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.613 176.600 0.022 0.000 0.988 2 K CA 0.000 56.306 56.287 0.032 0.000 0.838 2 K CB 0.000 32.511 32.500 0.019 0.000 1.064 3 D N 1.303 121.704 120.400 0.003 0.000 2.327 3 D HA -0.022 4.619 4.640 0.001 0.000 0.205 3 D C 0.530 176.815 176.300 -0.025 0.000 0.989 3 D CA 0.654 54.648 54.000 -0.009 0.000 0.873 3 D CB 0.285 41.076 40.800 -0.015 0.000 0.955 3 D HN 0.516 nan 8.370 nan 0.000 0.515 4 E N 0.485 120.669 120.200 -0.027 0.000 2.403 4 E HA 0.135 4.485 4.350 0.001 0.000 0.188 4 E C 0.801 177.372 176.600 -0.049 0.000 1.056 4 E CA 0.075 56.443 56.400 -0.053 0.000 0.892 4 E CB 0.702 30.366 29.700 -0.060 0.000 1.049 4 E HN -0.028 nan 8.360 nan 0.000 0.465 5 V N -0.189 119.715 119.914 -0.017 0.000 3.356 5 V HA 0.149 4.269 4.120 0.001 0.000 0.274 5 V C 1.776 177.857 176.094 -0.022 0.000 1.631 5 V CA 0.720 63.029 62.300 0.015 0.000 1.025 5 V CB 0.954 32.893 31.823 0.194 0.000 0.840 5 V HN 0.379 nan 8.190 nan 0.000 0.419 6 A N 0.119 122.929 122.820 -0.016 0.000 1.902 6 A HA -0.163 4.157 4.320 0.001 0.000 0.217 6 A C 1.962 179.517 177.584 -0.048 0.000 1.181 6 A CA 1.973 54.006 52.037 -0.007 0.000 0.623 6 A CB -0.339 18.658 19.000 -0.005 0.000 0.818 6 A HN 0.391 nan 8.150 nan 0.000 0.443 7 L N -0.196 120.971 121.223 -0.093 0.000 2.056 7 L HA -0.081 4.260 4.340 0.001 0.000 0.207 7 L C 2.430 179.196 176.870 -0.174 0.000 1.078 7 L CA 1.422 56.198 54.840 -0.106 0.000 0.749 7 L CB -0.639 41.355 42.059 -0.108 0.000 0.901 7 L HN 0.418 nan 8.230 nan 0.000 0.433 8 L N -1.189 119.836 121.223 -0.331 0.000 1.989 8 L HA -0.223 4.118 4.340 0.001 0.000 0.211 8 L C 2.649 179.255 176.870 -0.441 0.000 1.071 8 L CA 1.394 55.854 54.840 -0.634 0.000 0.749 8 L CB -1.118 40.147 42.059 -1.323 0.000 0.890 8 L HN 0.287 nan 8.230 nan 0.000 0.431 9 A N 0.071 122.772 122.820 -0.200 0.000 1.948 9 A HA -0.218 4.103 4.320 0.001 0.000 0.220 9 A C 2.518 180.160 177.584 0.097 0.000 1.177 9 A CA 1.977 54.109 52.037 0.159 0.000 0.636 9 A CB -0.697 18.444 19.000 0.235 0.000 0.815 9 A HN 0.456 nan 8.150 nan 0.000 0.449 10 A N -0.588 122.246 122.820 0.023 0.000 1.845 10 A HA -0.009 4.312 4.320 0.001 0.000 0.215 10 A C 2.213 179.833 177.584 0.059 0.000 1.195 10 A CA 1.786 53.844 52.037 0.036 0.000 0.616 10 A CB -1.149 17.856 19.000 0.009 0.000 0.832 10 A HN 0.450 nan 8.150 nan 0.000 0.443 11 V N 0.234 120.168 119.914 0.034 0.000 2.324 11 V HA -0.286 3.834 4.120 0.001 0.000 0.250 11 V C 2.756 178.976 176.094 0.210 0.000 1.060 11 V CA 2.573 64.936 62.300 0.105 0.000 1.042 11 V CB -1.448 30.418 31.823 0.072 0.000 0.650 11 V HN 0.656 nan 8.190 nan 0.000 0.450 12 T N 0.351 115.001 114.554 0.159 0.000 2.635 12 T HA -0.250 4.100 4.350 0.001 0.000 0.267 12 T C 1.871 176.761 174.700 0.317 0.000 1.040 12 T CA 2.090 64.358 62.100 0.281 0.000 1.156 12 T CB -0.413 68.661 68.868 0.343 0.000 0.863 12 T HN 0.316 nan 8.240 nan 0.000 0.430 13 L N 0.714 122.069 121.223 0.221 0.000 2.141 13 L HA 0.112 4.453 4.340 0.001 0.000 0.209 13 L C 2.135 179.093 176.870 0.147 0.000 1.094 13 L CA 1.217 56.163 54.840 0.176 0.000 0.763 13 L CB -0.770 41.361 42.059 0.121 0.000 0.908 13 L HN 0.168 nan 8.230 nan 0.000 0.437 14 L N -0.293 121.012 121.223 0.137 0.000 2.012 14 L HA -0.053 4.288 4.340 0.001 0.000 0.210 14 L C 2.361 179.301 176.870 0.117 0.000 1.073 14 L CA 2.152 57.049 54.840 0.095 0.000 0.748 14 L CB -1.441 40.670 42.059 0.086 0.000 0.891 14 L HN 0.292 nan 8.230 nan 0.000 0.431 15 G N -0.923 108.030 108.800 0.254 0.000 2.491 15 G HA2 -0.263 3.697 3.960 0.001 0.000 0.218 15 G HA3 -0.263 3.697 3.960 0.001 0.000 0.218 15 G C 1.542 176.608 174.900 0.276 0.000 1.180 15 G CA 1.420 46.748 45.100 0.380 0.000 0.774 15 G HN 0.360 nan 8.290 nan 0.000 0.562 16 V N 1.002 121.098 119.914 0.303 0.000 2.324 16 V HA -0.190 3.931 4.120 0.001 0.000 0.250 16 V C 2.920 178.974 176.094 -0.067 0.000 1.060 16 V CA 1.669 64.012 62.300 0.073 0.000 1.042 16 V CB -0.553 31.356 31.823 0.143 0.000 0.650 16 V HN 0.350 nan 8.190 nan 0.000 0.450 17 L N -1.059 120.146 121.223 -0.030 0.000 2.046 17 L HA -0.186 4.155 4.340 0.001 0.000 0.208 17 L C 2.475 179.240 176.870 -0.175 0.000 1.077 17 L CA 1.277 56.070 54.840 -0.078 0.000 0.747 17 L CB -0.536 41.491 42.059 -0.053 0.000 0.896 17 L HN 0.323 nan 8.230 nan 0.000 0.432 18 L N -0.523 120.558 121.223 -0.236 0.000 2.012 18 L HA -0.249 4.092 4.340 0.001 0.000 0.210 18 L C 2.711 179.091 176.870 -0.818 0.000 1.073 18 L CA 1.764 56.305 54.840 -0.498 0.000 0.748 18 L CB -0.599 41.212 42.059 -0.413 0.000 0.891 18 L HN 0.251 nan 8.230 nan 0.000 0.431 19 Q N -0.573 118.902 119.800 -0.541 0.000 2.084 19 Q HA -0.152 4.189 4.340 0.001 0.000 0.202 19 Q C 2.320 178.139 176.000 -0.301 0.000 0.978 19 Q CA 1.716 57.255 55.803 -0.439 0.000 0.844 19 Q CB -0.659 27.751 28.738 -0.548 0.000 0.898 19 Q HN 0.661 nan 8.270 nan 0.000 0.426 20 A N 0.213 122.892 122.820 -0.236 0.000 1.908 20 A HA -0.230 4.091 4.320 0.001 0.000 0.218 20 A C 2.010 179.531 177.584 -0.105 0.000 1.181 20 A CA 1.579 53.539 52.037 -0.129 0.000 0.627 20 A CB -0.943 18.008 19.000 -0.080 0.000 0.818 20 A HN 0.446 nan 8.150 nan 0.000 0.445 21 Y N -0.132 119.987 120.300 -0.302 0.000 2.097 21 Y HA -0.262 4.288 4.550 0.001 0.000 0.282 21 Y C 2.012 177.777 175.900 -0.226 0.000 1.152 21 Y CA 1.734 59.668 58.100 -0.276 0.000 1.136 21 Y CB -0.803 37.431 38.460 -0.377 0.000 0.975 21 Y HN 0.330 nan 8.280 nan 0.000 0.498 22 F N 0.317 119.934 119.950 -0.555 0.000 2.091 22 F HA -0.319 4.208 4.527 0.001 0.000 0.299 22 F C 2.768 178.307 175.800 -0.433 0.000 1.103 22 F CA 1.190 58.671 58.000 -0.865 0.000 1.228 22 F CB -0.680 37.905 39.000 -0.692 0.000 0.984 22 F HN 0.226 nan 8.300 nan 0.000 0.477 23 S N 0.460 116.121 115.700 -0.064 0.000 2.428 23 S HA -0.103 4.368 4.470 0.001 0.000 0.230 23 S C 1.781 176.369 174.600 -0.021 0.000 1.014 23 S CA 0.638 58.825 58.200 -0.021 0.000 0.957 23 S CB -0.845 62.344 63.200 -0.018 0.000 0.784 23 S HN 0.376 nan 8.310 nan 0.000 0.499 24 L N 0.770 121.954 121.223 -0.066 0.000 2.093 24 L HA -0.076 4.265 4.340 0.001 0.000 0.208 24 L C 3.055 179.904 176.870 -0.035 0.000 1.085 24 L CA 1.058 55.877 54.840 -0.035 0.000 0.755 24 L CB -0.554 41.493 42.059 -0.019 0.000 0.904 24 L HN 0.332 nan 8.230 nan 0.000 0.435 25 Q N -0.371 119.352 119.800 -0.128 0.000 2.124 25 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 25 Q C 2.396 178.450 176.000 0.090 0.000 0.977 25 Q CA 1.259 57.040 55.803 -0.036 0.000 0.850 25 Q CB -0.459 28.239 28.738 -0.066 0.000 0.901 25 Q HN 0.384 nan 8.270 nan 0.000 0.429 26 V N 0.992 120.962 119.914 0.093 0.000 2.358 26 V HA -0.213 3.907 4.120 0.001 0.000 0.246 26 V C 2.303 178.508 176.094 0.185 0.000 1.047 26 V CA 1.189 63.559 62.300 0.118 0.000 1.035 26 V CB -0.450 31.433 31.823 0.100 0.000 0.658 26 V HN 0.234 nan 8.190 nan 0.000 0.452 27 I N -0.067 120.582 120.570 0.132 0.000 2.286 27 I HA -0.251 3.920 4.170 0.001 0.000 0.248 27 I C 2.714 178.911 176.117 0.132 0.000 1.115 27 I CA 1.753 63.130 61.300 0.128 0.000 1.392 27 I CB -0.146 37.902 38.000 0.080 0.000 1.065 27 I HN 0.404 nan 8.210 nan 0.000 0.418 28 S N 0.630 116.402 115.700 0.120 0.000 2.338 28 S HA -0.169 4.302 4.470 0.001 0.000 0.218 28 S C 2.232 176.942 174.600 0.184 0.000 1.032 28 S CA 1.287 59.559 58.200 0.119 0.000 0.999 28 S CB -0.391 62.868 63.200 0.098 0.000 0.905 28 S HN 0.452 nan 8.310 nan 0.000 0.439 29 A N 1.027 124.003 122.820 0.259 0.000 2.186 29 A HA 0.009 4.330 4.320 0.001 0.000 0.219 29 A C 2.204 180.143 177.584 0.591 0.000 1.159 29 A CA 1.228 53.543 52.037 0.463 0.000 0.680 29 A CB -0.590 18.628 19.000 0.365 0.000 0.787 29 A HN 0.630 nan 8.150 nan 0.000 0.467 30 R N -1.195 119.551 120.500 0.409 0.000 2.100 30 R HA -0.063 4.277 4.340 0.001 0.000 0.220 30 R C 2.769 179.139 176.300 0.116 0.000 1.091 30 R CA 1.200 57.462 56.100 0.269 0.000 0.986 30 R CB -0.163 30.282 30.300 0.242 0.000 0.888 30 R HN 0.533 nan 8.270 nan 0.000 0.444 31 R N 0.383 120.948 120.500 0.108 0.000 2.062 31 R HA 0.079 4.419 4.340 0.001 0.000 0.229 31 R C 2.193 178.494 176.300 0.002 0.000 1.128 31 R CA 1.433 57.557 56.100 0.039 0.000 0.960 31 R CB -1.449 28.870 30.300 0.031 0.000 0.855 31 R HN 0.395 nan 8.270 nan 0.000 0.432 32 A N -0.126 122.694 122.820 0.000 0.000 1.940 32 A HA 0.057 4.377 4.320 0.001 0.000 0.219 32 A C 1.740 179.082 177.584 -0.405 0.000 1.176 32 A CA 1.472 53.380 52.037 -0.214 0.000 0.631 32 A CB -0.364 18.473 19.000 -0.272 0.000 0.814 32 A HN 0.585 nan 8.150 nan 0.000 0.446 33 F N -1.658 118.297 119.950 0.009 0.000 2.668 33 F HA 0.412 4.939 4.527 0.001 0.000 0.301 33 F C 1.459 177.195 175.800 -0.106 0.000 1.106 33 F CA 0.449 58.432 58.000 -0.029 0.000 1.289 33 F CB -0.008 39.004 39.000 0.019 0.000 1.006 33 F HN 0.307 nan 8.300 nan 0.000 0.535 34 R N 0.325 120.831 120.500 0.009 0.000 3.188 34 R HA -0.123 4.218 4.340 0.001 0.000 0.247 34 R C -0.761 175.469 176.300 -0.117 0.000 0.918 34 R CA 0.934 57.005 56.100 -0.048 0.000 0.629 34 R CB -3.470 26.804 30.300 -0.043 0.000 1.087 34 R HN 0.136 nan 8.270 nan 0.000 0.462 35 V N 1.807 121.591 119.914 -0.216 0.000 2.311 35 V HA 0.452 4.573 4.120 0.001 0.000 0.275 35 V C 0.902 176.847 176.094 -0.249 0.000 1.022 35 V CA -0.565 61.507 62.300 -0.381 0.000 0.830 35 V CB 1.816 33.047 31.823 -0.986 0.000 1.012 35 V HN 0.708 nan 8.190 nan 0.000 0.452 36 S N 7.480 123.081 115.700 -0.165 0.000 2.568 36 S HA 0.139 4.610 4.470 0.001 0.000 0.282 36 S C -0.783 173.769 174.600 -0.080 0.000 1.338 36 S CA -0.667 57.475 58.200 -0.096 0.000 1.045 36 S CB 1.099 64.256 63.200 -0.071 0.000 0.873 36 S HN 0.693 nan 8.310 nan 0.000 0.516 37 P HA -0.128 nan 4.420 nan 0.000 0.216 37 P C -1.545 175.755 177.300 0.000 0.000 1.157 37 P CA 1.687 64.787 63.100 0.000 0.000 0.880 37 P CB -1.290 30.416 31.700 0.011 0.000 0.791 38 P HA 0.045 nan 4.420 nan 0.000 0.229 38 P C 0.646 177.931 177.300 -0.027 0.000 1.160 38 P CA 0.452 63.547 63.100 -0.008 0.000 0.777 38 P CB -0.136 31.558 31.700 -0.009 0.000 0.814 39 L N -0.373 120.815 121.223 -0.058 0.000 2.367 39 L HA 0.131 4.472 4.340 0.001 0.000 0.275 39 L C 1.547 178.345 176.870 -0.120 0.000 1.129 39 L CA 0.235 55.018 54.840 -0.095 0.000 0.839 39 L CB 0.699 42.677 42.059 -0.136 0.000 1.133 39 L HN -0.124 nan 8.230 nan 0.000 0.453 40 T N 0.379 114.852 114.554 -0.136 0.000 3.069 40 T HA 0.021 4.372 4.350 0.001 0.000 0.252 40 T C 0.411 174.976 174.700 -0.226 0.000 1.053 40 T CA 0.243 62.182 62.100 -0.268 0.000 0.964 40 T CB 0.039 68.764 68.868 -0.239 0.000 1.005 40 T HN 0.631 nan 8.240 nan 0.000 0.532 41 T N -0.438 114.039 114.554 -0.127 0.000 2.900 41 T HA 0.707 5.058 4.350 0.001 0.000 0.295 41 T C -0.234 174.401 174.700 -0.108 0.000 1.044 41 T CA 0.132 62.193 62.100 -0.065 0.000 0.995 41 T CB 1.496 70.329 68.868 -0.057 0.000 1.072 41 T HN 0.338 nan 8.240 nan 0.000 0.473 42 G N 3.280 112.052 108.800 -0.045 0.000 2.474 42 G HA2 0.531 4.492 3.960 0.001 0.000 0.234 42 G HA3 0.531 4.492 3.960 0.001 0.000 0.234 42 G C -3.004 171.881 174.900 -0.026 0.000 1.204 42 G CA -0.672 44.374 45.100 -0.091 0.000 0.939 42 G HN 0.674 nan 8.290 nan 0.000 0.491 43 P HA 0.224 nan 4.420 nan 0.000 0.265 43 P C -2.089 175.162 177.300 -0.081 0.000 1.193 43 P CA -0.713 62.371 63.100 -0.027 0.000 0.765 43 P CB 0.915 32.633 31.700 0.029 0.000 0.823 44 P HA -0.229 nan 4.420 nan 0.000 0.218 44 P C 1.283 178.449 177.300 -0.223 0.000 1.152 44 P CA 1.675 64.707 63.100 -0.114 0.000 0.857 44 P CB 0.043 31.699 31.700 -0.075 0.000 0.787 45 E N -2.009 118.001 120.200 -0.318 0.000 2.110 45 E HA -0.161 4.190 4.350 0.001 0.000 0.193 45 E C 1.709 177.881 176.600 -0.714 0.000 0.988 45 E CA 0.896 56.990 56.400 -0.510 0.000 0.804 45 E CB -0.870 28.491 29.700 -0.565 0.000 0.745 45 E HN 0.290 nan 8.360 nan 0.000 0.458 46 F N 1.526 120.911 119.950 -0.942 0.000 2.084 46 F HA -0.097 4.430 4.527 0.001 0.000 0.296 46 F C 1.966 177.560 175.800 -0.343 0.000 1.111 46 F CA 1.449 59.069 58.000 -0.632 0.000 1.224 46 F CB -0.065 38.673 39.000 -0.436 0.000 0.991 46 F HN -0.088 nan 8.300 nan 0.000 0.471 47 E N 0.063 120.118 120.200 -0.240 0.000 2.118 47 E HA -0.242 4.109 4.350 0.001 0.000 0.195 47 E C 2.349 178.708 176.600 -0.402 0.000 0.992 47 E CA 1.272 57.519 56.400 -0.256 0.000 0.804 47 E CB -0.136 29.530 29.700 -0.058 0.000 0.741 47 E HN 0.413 nan 8.360 nan 0.000 0.458 48 R N 0.081 120.287 120.500 -0.489 0.000 2.083 48 R HA -0.143 4.198 4.340 0.001 0.000 0.237 48 R C 2.428 178.135 176.300 -0.989 0.000 1.137 48 R CA 1.290 56.920 56.100 -0.784 0.000 0.951 48 R CB -0.427 29.512 30.300 -0.600 0.000 0.851 48 R HN 0.073 nan 8.270 nan 0.000 0.434 49 V N 0.284 119.731 119.914 -0.778 0.000 2.261 49 V HA -0.301 3.819 4.120 0.001 0.000 0.246 49 V C 1.971 177.691 176.094 -0.624 0.000 1.047 49 V CA 2.000 63.839 62.300 -0.768 0.000 1.015 49 V CB -0.612 30.901 31.823 -0.516 0.000 0.642 49 V HN 0.356 nan 8.190 nan 0.000 0.446 50 Y N 1.199 121.024 120.300 -0.791 0.000 2.081 50 Y HA -0.292 4.259 4.550 0.001 0.000 0.280 50 Y C 2.732 178.415 175.900 -0.362 0.000 1.163 50 Y CA 1.999 59.737 58.100 -0.604 0.000 1.135 50 Y CB -0.256 37.696 38.460 -0.847 0.000 0.970 50 Y HN 0.037 nan 8.280 nan 0.000 0.498 51 R N 0.703 120.981 120.500 -0.370 0.000 2.105 51 R HA -0.136 4.205 4.340 0.001 0.000 0.239 51 R C 2.488 178.671 176.300 -0.196 0.000 1.135 51 R CA 1.138 57.077 56.100 -0.269 0.000 0.967 51 R CB -1.536 28.704 30.300 -0.101 0.000 0.861 51 R HN 0.574 nan 8.270 nan 0.000 0.442 52 A N 1.242 123.790 122.820 -0.454 0.000 1.865 52 A HA -0.227 4.094 4.320 0.001 0.000 0.217 52 A C 2.182 179.797 177.584 0.051 0.000 1.191 52 A CA 1.616 53.563 52.037 -0.149 0.000 0.623 52 A CB -0.573 17.982 19.000 -0.742 0.000 0.826 52 A HN 0.322 nan 8.150 nan 0.000 0.444 53 Q N 0.172 119.971 119.800 -0.001 0.000 2.061 53 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 53 Q C 2.073 178.047 176.000 -0.044 0.000 0.984 53 Q CA 2.479 58.308 55.803 0.044 0.000 0.846 53 Q CB -0.412 28.343 28.738 0.029 0.000 0.902 53 Q HN 0.414 nan 8.270 nan 0.000 0.421 54 V N 2.199 121.986 119.914 -0.212 0.000 2.427 54 V HA -0.223 3.898 4.120 0.001 0.000 0.248 54 V C 2.455 178.559 176.094 0.016 0.000 1.051 54 V CA 1.900 64.095 62.300 -0.174 0.000 1.048 54 V CB -0.956 30.645 31.823 -0.369 0.000 0.666 54 V HN 0.494 nan 8.190 nan 0.000 0.456 55 N N -0.221 118.538 118.700 0.099 0.000 2.142 55 N HA -0.177 4.564 4.740 0.001 0.000 0.186 55 N C 1.889 177.543 175.510 0.241 0.000 1.023 55 N CA 1.922 55.097 53.050 0.209 0.000 0.852 55 N CB -0.087 38.567 38.487 0.279 0.000 0.998 55 N HN 0.489 nan 8.380 nan 0.000 0.424 56 C N 0.137 119.545 119.300 0.179 0.000 2.429 56 C HA 0.021 4.482 4.460 0.001 0.000 0.277 56 C C 3.108 178.268 174.990 0.284 0.000 1.262 56 C CA 0.506 59.646 59.018 0.204 0.000 1.733 56 C CB -1.128 26.717 27.740 0.176 0.000 2.010 56 C HN 0.476 nan 8.230 nan 0.000 0.483 57 S N 0.588 116.405 115.700 0.194 0.000 2.368 57 S HA -0.179 4.292 4.470 0.001 0.000 0.225 57 S C 1.876 176.602 174.600 0.209 0.000 1.030 57 S CA 1.816 60.114 58.200 0.163 0.000 0.999 57 S CB -0.387 62.853 63.200 0.067 0.000 0.844 57 S HN 0.875 nan 8.310 nan 0.000 0.459 58 E N -0.900 119.400 120.200 0.167 0.000 2.358 58 E HA -0.090 4.260 4.350 0.001 0.000 0.195 58 E C 1.187 177.800 176.600 0.022 0.000 1.010 58 E CA 0.822 57.264 56.400 0.070 0.000 0.856 58 E CB -0.325 29.365 29.700 -0.015 0.000 0.795 58 E HN 0.598 nan 8.360 nan 0.000 0.504 59 Y N -0.566 119.818 120.300 0.141 0.000 2.490 59 Y HA 0.063 4.614 4.550 0.001 0.000 0.285 59 Y C 1.745 177.779 175.900 0.224 0.000 1.117 59 Y CA 0.282 58.467 58.100 0.142 0.000 1.262 59 Y CB -0.019 38.529 38.460 0.146 0.000 1.043 59 Y HN 0.060 nan 8.280 nan 0.000 0.553 60 F N 2.084 122.205 119.950 0.286 0.000 2.065 60 F HA -0.187 4.341 4.527 0.001 0.000 0.298 60 F C -0.833 175.128 175.800 0.268 0.000 1.112 60 F CA 1.494 59.676 58.000 0.304 0.000 1.212 60 F CB -1.458 37.687 39.000 0.243 0.000 0.975 60 F HN -0.016 nan 8.300 nan 0.000 0.476 61 P HA -0.173 nan 4.420 nan 0.000 0.216 61 P C 2.070 179.335 177.300 -0.058 0.000 1.150 61 P CA 1.650 64.764 63.100 0.023 0.000 0.837 61 P CB -0.166 31.572 31.700 0.063 0.000 0.786 62 L N -2.154 119.052 121.223 -0.028 0.000 2.017 62 L HA -0.168 4.173 4.340 0.001 0.000 0.208 62 L C 2.447 179.240 176.870 -0.128 0.000 1.073 62 L CA 1.557 56.350 54.840 -0.079 0.000 0.745 62 L CB -1.158 40.859 42.059 -0.070 0.000 0.894 62 L HN -0.015 nan 8.230 nan 0.000 0.432 63 F N 1.133 120.909 119.950 -0.290 0.000 2.069 63 F HA -0.244 4.283 4.527 0.001 0.000 0.298 63 F C 2.253 177.855 175.800 -0.329 0.000 1.113 63 F CA 1.572 59.299 58.000 -0.455 0.000 1.214 63 F CB -0.401 38.247 39.000 -0.587 0.000 0.978 63 F HN -0.142 nan 8.300 nan 0.000 0.474 64 L N 0.402 121.238 121.223 -0.644 0.000 1.970 64 L HA -0.247 4.093 4.340 0.001 0.000 0.212 64 L C 2.947 179.682 176.870 -0.226 0.000 1.071 64 L CA 1.532 56.045 54.840 -0.544 0.000 0.751 64 L CB -1.538 40.329 42.059 -0.321 0.000 0.889 64 L HN 0.331 nan 8.230 nan 0.000 0.432 65 A N -0.184 122.538 122.820 -0.163 0.000 1.903 65 A HA -0.260 4.061 4.320 0.001 0.000 0.219 65 A C 2.340 179.879 177.584 -0.076 0.000 1.191 65 A CA 2.745 54.733 52.037 -0.081 0.000 0.638 65 A CB -1.139 17.807 19.000 -0.089 0.000 0.823 65 A HN 0.487 nan 8.150 nan 0.000 0.451 66 T N -0.017 114.439 114.554 -0.162 0.000 2.708 66 T HA -0.135 4.216 4.350 0.001 0.000 0.266 66 T C 1.843 176.439 174.700 -0.174 0.000 1.037 66 T CA 1.396 63.402 62.100 -0.156 0.000 1.146 66 T CB -0.491 68.262 68.868 -0.192 0.000 0.865 66 T HN 0.333 nan 8.240 nan 0.000 0.435 67 L N -0.065 120.953 121.223 -0.342 0.000 1.997 67 L HA -0.118 4.223 4.340 0.001 0.000 0.216 67 L C 2.081 178.765 176.870 -0.309 0.000 1.074 67 L CA 1.818 56.404 54.840 -0.424 0.000 0.763 67 L CB -0.815 40.762 42.059 -0.803 0.000 0.890 67 L HN 0.365 nan 8.230 nan 0.000 0.434 68 W N -1.300 119.879 121.300 -0.202 0.000 2.379 68 W HA -0.079 4.581 4.660 0.001 0.000 0.307 68 W C 2.554 179.071 176.519 -0.004 0.000 1.200 68 W CA 1.527 58.814 57.345 -0.098 0.000 1.297 68 W CB -0.884 28.515 29.460 -0.101 0.000 1.140 68 W HN -0.101 nan 8.180 nan 0.000 0.507 69 V N 0.761 120.806 119.914 0.218 0.000 2.287 69 V HA -0.340 3.781 4.120 0.001 0.000 0.248 69 V C 2.317 178.551 176.094 0.234 0.000 1.053 69 V CA 2.160 64.590 62.300 0.218 0.000 1.027 69 V CB -1.629 30.234 31.823 0.066 0.000 0.646 69 V HN 0.237 nan 8.190 nan 0.000 0.447 70 A N 0.462 123.348 122.820 0.109 0.000 1.877 70 A HA -0.089 4.232 4.320 0.001 0.000 0.216 70 A C 2.440 180.128 177.584 0.173 0.000 1.186 70 A CA 1.936 54.045 52.037 0.120 0.000 0.620 70 A CB -1.302 17.702 19.000 0.007 0.000 0.822 70 A HN 0.535 nan 8.150 nan 0.000 0.443 71 G N -0.377 108.455 108.800 0.053 0.000 2.432 71 G HA2 -0.163 3.797 3.960 0.001 0.000 0.219 71 G HA3 -0.163 3.797 3.960 0.001 0.000 0.219 71 G C 1.493 176.407 174.900 0.023 0.000 1.135 71 G CA 1.162 46.255 45.100 -0.012 0.000 0.767 71 G HN 0.483 nan 8.290 nan 0.000 0.550 72 I N -1.249 119.379 120.570 0.098 0.000 2.585 72 I HA 0.135 4.306 4.170 0.001 0.000 0.254 72 I C 1.748 177.810 176.117 -0.091 0.000 1.129 72 I CA 0.541 61.849 61.300 0.013 0.000 1.455 72 I CB 0.094 38.135 38.000 0.068 0.000 1.111 72 I HN 0.083 nan 8.210 nan 0.000 0.433 73 F N -1.344 118.661 119.950 0.092 0.000 2.721 73 F HA 0.085 4.613 4.527 0.001 0.000 0.301 73 F C 1.566 177.482 175.800 0.193 0.000 1.096 73 F CA 0.323 58.389 58.000 0.110 0.000 1.308 73 F CB 0.283 39.338 39.000 0.091 0.000 1.086 73 F HN -0.047 nan 8.300 nan 0.000 0.587 74 F N -1.247 118.810 119.950 0.178 0.000 2.423 74 F HA 0.338 4.866 4.527 0.001 0.000 0.269 74 F C -0.390 175.517 175.800 0.178 0.000 0.880 74 F CA 0.196 58.289 58.000 0.156 0.000 1.134 74 F CB 0.570 39.656 39.000 0.142 0.000 1.143 74 F HN -0.162 nan 8.300 nan 0.000 0.802 75 H N 0.138 119.299 119.070 0.151 0.000 3.143 75 H HA 0.164 4.721 4.556 0.001 0.000 0.303 75 H C 0.311 175.682 175.328 0.072 0.000 1.109 75 H CA -0.148 55.901 56.048 0.001 0.000 1.494 75 H CB 0.649 30.329 29.762 -0.136 0.000 2.132 75 H HN 0.263 nan 8.280 nan 0.000 0.433 76 E N 2.949 122.937 120.200 -0.354 0.000 2.051 76 E HA -0.130 4.221 4.350 0.001 0.000 0.192 76 E C 1.850 178.347 176.600 -0.172 0.000 0.991 76 E CA 1.625 57.877 56.400 -0.246 0.000 0.799 76 E CB -0.203 29.339 29.700 -0.264 0.000 0.748 76 E HN 0.843 nan 8.360 nan 0.000 0.449 77 G N 0.678 109.313 108.800 -0.275 0.000 2.418 77 G HA2 -0.275 3.686 3.960 0.001 0.000 0.217 77 G HA3 -0.275 3.686 3.960 0.001 0.000 0.217 77 G C 1.651 176.685 174.900 0.223 0.000 1.158 77 G CA 1.110 46.232 45.100 0.037 0.000 0.771 77 G HN 0.432 nan 8.290 nan 0.000 0.545 78 A N 1.236 124.370 122.820 0.522 0.000 1.877 78 A HA 0.258 4.579 4.320 0.001 0.000 0.216 78 A C 2.858 180.565 177.584 0.205 0.000 1.186 78 A CA 2.403 54.652 52.037 0.354 0.000 0.620 78 A CB -0.952 18.336 19.000 0.481 0.000 0.822 78 A HN 0.831 nan 8.150 nan 0.000 0.443 79 A N -0.067 122.861 122.820 0.181 0.000 1.883 79 A HA 0.092 4.413 4.320 0.001 0.000 0.217 79 A C 2.546 180.131 177.584 0.002 0.000 1.186 79 A CA 2.456 54.525 52.037 0.053 0.000 0.624 79 A CB -1.183 17.815 19.000 -0.003 0.000 0.822 79 A HN 1.156 nan 8.150 nan 0.000 0.444 80 A N -0.336 122.472 122.820 -0.020 0.000 1.908 80 A HA -0.074 4.246 4.320 0.001 0.000 0.218 80 A C 2.180 179.793 177.584 0.048 0.000 1.181 80 A CA 1.589 53.610 52.037 -0.026 0.000 0.627 80 A CB -0.613 18.354 19.000 -0.055 0.000 0.818 80 A HN 0.495 nan 8.150 nan 0.000 0.445 81 L N -1.169 120.097 121.223 0.071 0.000 2.056 81 L HA -0.219 4.122 4.340 0.001 0.000 0.207 81 L C 2.767 179.705 176.870 0.113 0.000 1.078 81 L CA 1.148 56.041 54.840 0.088 0.000 0.749 81 L CB -0.882 41.230 42.059 0.089 0.000 0.901 81 L HN 0.492 nan 8.230 nan 0.000 0.433 82 C N 0.398 119.766 119.300 0.114 0.000 2.413 82 C HA -0.147 4.314 4.460 0.001 0.000 0.277 82 C C 2.960 178.075 174.990 0.209 0.000 1.228 82 C CA 1.115 60.215 59.018 0.137 0.000 1.731 82 C CB -1.414 26.384 27.740 0.096 0.000 2.042 82 C HN 0.713 nan 8.230 nan 0.000 0.468 83 G N -0.088 108.842 108.800 0.217 0.000 2.469 83 G HA2 -0.243 3.718 3.960 0.001 0.000 0.219 83 G HA3 -0.243 3.718 3.960 0.001 0.000 0.219 83 G C 1.580 176.703 174.900 0.371 0.000 1.150 83 G CA 0.904 46.260 45.100 0.425 0.000 0.763 83 G HN 0.533 nan 8.290 nan 0.000 0.561 84 L N 0.012 121.373 121.223 0.230 0.000 2.012 84 L HA -0.120 4.220 4.340 0.001 0.000 0.210 84 L C 3.099 180.088 176.870 0.199 0.000 1.073 84 L CA 0.840 55.786 54.840 0.178 0.000 0.748 84 L CB -0.386 41.740 42.059 0.112 0.000 0.891 84 L HN 0.134 nan 8.230 nan 0.000 0.431 85 V N -1.000 119.034 119.914 0.201 0.000 2.255 85 V HA -0.382 3.739 4.120 0.001 0.000 0.247 85 V C 2.158 178.375 176.094 0.205 0.000 1.051 85 V CA 2.239 64.665 62.300 0.211 0.000 1.018 85 V CB -0.855 31.074 31.823 0.178 0.000 0.641 85 V HN 0.462 nan 8.190 nan 0.000 0.445 86 Y N 0.464 120.823 120.300 0.099 0.000 2.081 86 Y HA -0.273 4.278 4.550 0.001 0.000 0.280 86 Y C 2.289 178.174 175.900 -0.025 0.000 1.163 86 Y CA 1.905 60.025 58.100 0.032 0.000 1.135 86 Y CB -0.328 38.167 38.460 0.057 0.000 0.970 86 Y HN 0.123 nan 8.280 nan 0.000 0.498 87 L N -1.237 120.020 121.223 0.055 0.000 2.046 87 L HA -0.224 4.116 4.340 0.001 0.000 0.208 87 L C 2.377 179.267 176.870 0.033 0.000 1.077 87 L CA 1.515 56.324 54.840 -0.053 0.000 0.747 87 L CB -0.743 41.330 42.059 0.023 0.000 0.896 87 L HN 0.323 nan 8.230 nan 0.000 0.432 88 F N 0.945 120.870 119.950 -0.041 0.000 2.113 88 F HA -0.173 4.354 4.527 0.001 0.000 0.297 88 F C 2.445 178.232 175.800 -0.021 0.000 1.103 88 F CA 1.012 59.004 58.000 -0.013 0.000 1.248 88 F CB -0.599 38.406 39.000 0.007 0.000 0.999 88 F HN -0.001 nan 8.300 nan 0.000 0.475 89 A N 0.915 123.604 122.820 -0.218 0.000 1.917 89 A HA -0.223 4.098 4.320 0.001 0.000 0.219 89 A C 2.395 179.806 177.584 -0.288 0.000 1.182 89 A CA 1.688 53.532 52.037 -0.321 0.000 0.633 89 A CB -0.692 18.180 19.000 -0.214 0.000 0.819 89 A HN 0.336 nan 8.150 nan 0.000 0.448 90 R N -1.131 119.175 120.500 -0.322 0.000 2.115 90 R HA -0.076 4.265 4.340 0.001 0.000 0.230 90 R C 2.087 178.461 176.300 0.124 0.000 1.111 90 R CA 1.326 57.308 56.100 -0.197 0.000 0.976 90 R CB -1.042 29.061 30.300 -0.328 0.000 0.870 90 R HN 0.569 nan 8.270 nan 0.000 0.445 91 L N 1.460 122.793 121.223 0.183 0.000 2.017 91 L HA -0.172 4.168 4.340 0.001 0.000 0.208 91 L C 2.288 179.266 176.870 0.179 0.000 1.073 91 L CA 1.767 56.825 54.840 0.363 0.000 0.745 91 L CB -0.281 41.955 42.059 0.295 0.000 0.894 91 L HN -0.006 nan 8.230 nan 0.000 0.432 92 R N -1.669 118.779 120.500 -0.087 0.000 2.096 92 R HA -0.234 4.107 4.340 0.001 0.000 0.235 92 R C 2.302 178.571 176.300 -0.051 0.000 1.127 92 R CA 1.848 57.867 56.100 -0.135 0.000 0.968 92 R CB -1.004 29.090 30.300 -0.343 0.000 0.861 92 R HN 0.498 nan 8.270 nan 0.000 0.440 93 Y N 0.905 121.111 120.300 -0.156 0.000 2.128 93 Y HA -0.286 4.265 4.550 0.001 0.000 0.284 93 Y C 2.100 177.939 175.900 -0.101 0.000 1.154 93 Y CA 1.580 59.584 58.100 -0.161 0.000 1.149 93 Y CB -0.453 37.879 38.460 -0.214 0.000 0.976 93 Y HN -0.012 nan 8.280 nan 0.000 0.505 94 F N 1.122 120.952 119.950 -0.199 0.000 2.134 94 F HA -0.233 4.295 4.527 0.001 0.000 0.299 94 F C 2.247 177.882 175.800 -0.275 0.000 1.097 94 F CA 2.159 59.926 58.000 -0.388 0.000 1.264 94 F CB -0.394 38.172 39.000 -0.723 0.000 1.001 94 F HN 0.164 nan 8.300 nan 0.000 0.479 95 Q N -0.268 119.534 119.800 0.002 0.000 2.049 95 Q HA -0.040 4.301 4.340 0.001 0.000 0.198 95 Q C 2.579 178.489 176.000 -0.150 0.000 0.971 95 Q CA 1.232 57.021 55.803 -0.024 0.000 0.833 95 Q CB -0.824 27.977 28.738 0.105 0.000 0.896 95 Q HN 0.555 nan 8.270 nan 0.000 0.434 96 G N 0.472 109.175 108.800 -0.163 0.000 2.459 96 G HA2 -0.313 3.648 3.960 0.001 0.000 0.217 96 G HA3 -0.313 3.648 3.960 0.001 0.000 0.217 96 G C 1.194 175.974 174.900 -0.200 0.000 1.183 96 G CA 0.823 45.820 45.100 -0.172 0.000 0.776 96 G HN 0.300 nan 8.290 nan 0.000 0.552 97 Y N 2.339 122.322 120.300 -0.528 0.000 2.207 97 Y HA -0.080 4.471 4.550 0.001 0.000 0.287 97 Y C 2.922 178.532 175.900 -0.482 0.000 1.156 97 Y CA 0.730 58.487 58.100 -0.572 0.000 1.182 97 Y CB -0.854 37.076 38.460 -0.882 0.000 0.979 97 Y HN 0.269 nan 8.280 nan 0.000 0.521 98 A N 0.346 122.889 122.820 -0.462 0.000 1.902 98 A HA -0.200 4.121 4.320 0.001 0.000 0.217 98 A C 2.451 179.871 177.584 -0.273 0.000 1.181 98 A CA 1.703 53.449 52.037 -0.485 0.000 0.623 98 A CB -0.507 18.196 19.000 -0.495 0.000 0.818 98 A HN 0.485 nan 8.150 nan 0.000 0.443 99 R N -0.011 120.381 120.500 -0.180 0.000 2.078 99 R HA 0.027 4.368 4.340 0.001 0.000 0.224 99 R C 0.619 176.861 176.300 -0.096 0.000 1.149 99 R CA 1.370 57.406 56.100 -0.107 0.000 0.916 99 R CB -0.350 29.906 30.300 -0.074 0.000 0.821 99 R HN 0.605 nan 8.270 nan 0.000 0.434 100 S N -1.494 114.158 115.700 -0.081 0.000 2.541 100 S HA 0.524 4.994 4.470 0.001 0.000 0.280 100 S C 0.113 174.701 174.600 -0.019 0.000 1.112 100 S CA -0.541 57.628 58.200 -0.052 0.000 0.925 100 S CB 2.217 65.388 63.200 -0.047 0.000 1.067 100 S HN 0.289 nan 8.310 nan 0.000 0.479 101 A N 1.013 123.849 122.820 0.026 0.000 2.259 101 A HA -0.037 4.283 4.320 0.001 0.000 0.212 101 A C 1.816 179.325 177.584 -0.126 0.000 1.178 101 A CA 1.120 53.174 52.037 0.027 0.000 0.734 101 A CB -0.582 18.460 19.000 0.070 0.000 0.774 101 A HN 0.811 nan 8.150 nan 0.000 0.481 102 Q N -0.861 118.880 119.800 -0.098 0.000 2.394 102 Q HA 0.189 4.529 4.340 0.001 0.000 0.218 102 Q C 1.533 177.455 176.000 -0.130 0.000 0.907 102 Q CA 0.341 56.081 55.803 -0.106 0.000 0.919 102 Q CB 0.068 28.769 28.738 -0.060 0.000 1.051 102 Q HN 0.664 nan 8.270 nan 0.000 0.538 103 L N 1.515 122.663 121.223 -0.124 0.000 2.622 103 L HA -0.058 4.283 4.340 0.001 0.000 0.233 103 L C 2.105 178.859 176.870 -0.194 0.000 1.156 103 L CA 0.528 55.291 54.840 -0.128 0.000 0.866 103 L CB -0.034 41.965 42.059 -0.100 0.000 0.980 103 L HN 0.148 nan 8.230 nan 0.000 0.448 104 R N -0.760 119.566 120.500 -0.290 0.000 2.200 104 R HA -0.006 4.335 4.340 0.001 0.000 0.208 104 R C 1.898 178.025 176.300 -0.287 0.000 1.033 104 R CA 0.491 56.334 56.100 -0.428 0.000 1.000 104 R CB -0.452 29.338 30.300 -0.850 0.000 0.906 104 R HN 0.215 nan 8.270 nan 0.000 0.462 105 L N 1.101 122.131 121.223 -0.321 0.000 1.976 105 L HA -0.142 4.198 4.340 0.001 0.000 0.209 105 L C 2.823 179.307 176.870 -0.643 0.000 1.071 105 L CA 1.600 56.139 54.840 -0.502 0.000 0.746 105 L CB -0.796 41.046 42.059 -0.362 0.000 0.890 105 L HN 0.406 nan 8.230 nan 0.000 0.432 106 A N 0.681 123.336 122.820 -0.275 0.000 1.859 106 A HA -0.165 4.156 4.320 0.001 0.000 0.217 106 A C 0.048 177.583 177.584 -0.083 0.000 1.198 106 A CA 2.198 54.188 52.037 -0.077 0.000 0.629 106 A CB -2.067 16.933 19.000 -0.000 0.000 0.830 106 A HN 0.337 nan 8.150 nan 0.000 0.446 107 P HA -0.141 nan 4.420 nan 0.000 0.218 107 P C 1.657 178.899 177.300 -0.096 0.000 1.148 107 P CA 1.149 64.199 63.100 -0.084 0.000 0.822 107 P CB -0.204 31.450 31.700 -0.076 0.000 0.784 108 L N -0.491 120.656 121.223 -0.125 0.000 2.042 108 L HA -0.169 4.172 4.340 0.001 0.000 0.210 108 L C 2.653 179.429 176.870 -0.158 0.000 1.076 108 L CA 1.736 56.427 54.840 -0.248 0.000 0.749 108 L CB -1.683 40.200 42.059 -0.294 0.000 0.893 108 L HN -0.099 nan 8.230 nan 0.000 0.432 109 Y N -0.581 119.699 120.300 -0.034 0.000 2.145 109 Y HA -0.244 4.307 4.550 0.001 0.000 0.286 109 Y C 2.568 178.475 175.900 0.011 0.000 1.145 109 Y CA 0.715 58.815 58.100 -0.000 0.000 1.148 109 Y CB -0.681 37.783 38.460 0.006 0.000 0.981 109 Y HN 0.353 nan 8.280 nan 0.000 0.507 110 A N 0.506 123.410 122.820 0.140 0.000 1.873 110 A HA -0.300 4.021 4.320 0.001 0.000 0.218 110 A C 2.439 180.059 177.584 0.060 0.000 1.193 110 A CA 2.515 54.600 52.037 0.080 0.000 0.629 110 A CB -1.305 17.705 19.000 0.017 0.000 0.826 110 A HN 0.539 nan 8.150 nan 0.000 0.447 111 S N 0.231 115.911 115.700 -0.033 0.000 2.370 111 S HA -0.039 4.432 4.470 0.001 0.000 0.226 111 S C 2.122 176.791 174.600 0.116 0.000 1.033 111 S CA 1.668 59.824 58.200 -0.074 0.000 1.011 111 S CB -0.824 62.161 63.200 -0.358 0.000 0.852 111 S HN 1.049 nan 8.310 nan 0.000 0.457 112 A N 2.179 125.050 122.820 0.086 0.000 1.933 112 A HA -0.007 4.314 4.320 0.001 0.000 0.218 112 A C 2.414 180.190 177.584 0.320 0.000 1.175 112 A CA 1.284 53.422 52.037 0.169 0.000 0.628 112 A CB -0.645 18.502 19.000 0.245 0.000 0.814 112 A HN 0.576 nan 8.150 nan 0.000 0.444 113 R N -0.637 120.032 120.500 0.282 0.000 2.080 113 R HA -0.128 4.213 4.340 0.001 0.000 0.236 113 R C 2.555 178.998 176.300 0.239 0.000 1.137 113 R CA 1.365 57.624 56.100 0.266 0.000 0.943 113 R CB -0.531 29.870 30.300 0.169 0.000 0.846 113 R HN 0.509 nan 8.270 nan 0.000 0.431 114 A N 1.083 124.027 122.820 0.206 0.000 1.908 114 A HA -0.185 4.135 4.320 0.001 0.000 0.218 114 A C 2.077 179.767 177.584 0.177 0.000 1.181 114 A CA 1.221 53.380 52.037 0.203 0.000 0.627 114 A CB -0.508 18.642 19.000 0.249 0.000 0.818 114 A HN 0.233 nan 8.150 nan 0.000 0.445 115 L N -1.798 119.527 121.223 0.169 0.000 2.056 115 L HA -0.067 4.273 4.340 0.001 0.000 0.207 115 L C 2.174 179.002 176.870 -0.071 0.000 1.078 115 L CA 1.669 56.492 54.840 -0.027 0.000 0.749 115 L CB -0.697 41.296 42.059 -0.108 0.000 0.901 115 L HN 0.608 nan 8.230 nan 0.000 0.433 116 W N -1.382 119.947 121.300 0.048 0.000 2.388 116 W HA -0.191 4.470 4.660 0.001 0.000 0.294 116 W C 2.360 178.873 176.519 -0.009 0.000 1.212 116 W CA 0.639 57.995 57.345 0.019 0.000 1.271 116 W CB -0.297 29.178 29.460 0.024 0.000 1.126 116 W HN 0.168 nan 8.180 nan 0.000 0.535 117 L N 0.354 121.709 121.223 0.221 0.000 2.012 117 L HA -0.182 4.159 4.340 0.001 0.000 0.210 117 L C 2.111 178.988 176.870 0.012 0.000 1.073 117 L CA 1.818 56.714 54.840 0.095 0.000 0.748 117 L CB -1.267 40.838 42.059 0.076 0.000 0.891 117 L HN 0.038 nan 8.230 nan 0.000 0.431 118 L N -1.616 119.611 121.223 0.007 0.000 2.013 118 L HA -0.275 4.066 4.340 0.001 0.000 0.212 118 L C 2.442 179.275 176.870 -0.062 0.000 1.073 118 L CA 1.478 56.287 54.840 -0.052 0.000 0.753 118 L CB -0.520 41.496 42.059 -0.071 0.000 0.890 118 L HN 0.144 nan 8.230 nan 0.000 0.432 119 V N -0.300 119.599 119.914 -0.025 0.000 2.343 119 V HA -0.299 3.822 4.120 0.001 0.000 0.247 119 V C 2.676 178.787 176.094 0.028 0.000 1.051 119 V CA 1.723 64.023 62.300 -0.001 0.000 1.036 119 V CB -0.850 30.992 31.823 0.032 0.000 0.654 119 V HN 0.514 nan 8.190 nan 0.000 0.451 120 A N -0.027 122.822 122.820 0.049 0.000 1.877 120 A HA -0.160 4.161 4.320 0.001 0.000 0.216 120 A C 2.205 179.719 177.584 -0.117 0.000 1.186 120 A CA 1.854 53.891 52.037 0.001 0.000 0.620 120 A CB -0.523 18.482 19.000 0.007 0.000 0.822 120 A HN 0.498 nan 8.150 nan 0.000 0.443 121 L N -0.849 120.226 121.223 -0.247 0.000 2.017 121 L HA -0.204 4.137 4.340 0.001 0.000 0.208 121 L C 3.134 179.859 176.870 -0.241 0.000 1.073 121 L CA 1.225 55.729 54.840 -0.561 0.000 0.745 121 L CB -0.861 40.755 42.059 -0.738 0.000 0.894 121 L HN 0.442 nan 8.230 nan 0.000 0.432 122 A N 0.259 123.022 122.820 -0.095 0.000 1.948 122 A HA -0.219 4.102 4.320 0.001 0.000 0.220 122 A C 2.543 180.136 177.584 0.015 0.000 1.177 122 A CA 2.008 54.048 52.037 0.004 0.000 0.636 122 A CB -0.685 18.302 19.000 -0.021 0.000 0.815 122 A HN 0.442 nan 8.150 nan 0.000 0.449 123 A N -0.388 122.432 122.820 0.001 0.000 1.855 123 A HA -0.016 4.305 4.320 0.001 0.000 0.215 123 A C 2.203 179.828 177.584 0.068 0.000 1.191 123 A CA 1.448 53.500 52.037 0.026 0.000 0.613 123 A CB -0.643 18.374 19.000 0.028 0.000 0.829 123 A HN 0.464 nan 8.150 nan 0.000 0.442 124 L N -0.618 120.647 121.223 0.069 0.000 1.970 124 L HA -0.188 4.153 4.340 0.001 0.000 0.212 124 L C 2.899 179.914 176.870 0.241 0.000 1.071 124 L CA 1.393 56.321 54.840 0.147 0.000 0.751 124 L CB -0.982 41.173 42.059 0.160 0.000 0.889 124 L HN 0.504 nan 8.230 nan 0.000 0.432 125 G N -0.205 108.791 108.800 0.327 0.000 2.503 125 G HA2 -0.272 3.689 3.960 0.001 0.000 0.221 125 G HA3 -0.272 3.689 3.960 0.001 0.000 0.221 125 G C 1.604 176.707 174.900 0.339 0.000 1.131 125 G CA 0.944 46.287 45.100 0.406 0.000 0.756 125 G HN 0.272 nan 8.290 nan 0.000 0.572 126 L N -0.420 120.921 121.223 0.197 0.000 2.179 126 L HA 0.155 4.496 4.340 0.001 0.000 0.208 126 L C 2.858 179.922 176.870 0.324 0.000 1.096 126 L CA 0.142 55.073 54.840 0.152 0.000 0.779 126 L CB -0.212 41.850 42.059 0.005 0.000 0.922 126 L HN 0.185 nan 8.230 nan 0.000 0.443 127 L N -0.417 120.950 121.223 0.241 0.000 2.017 127 L HA -0.191 4.150 4.340 0.001 0.000 0.208 127 L C 2.848 179.853 176.870 0.225 0.000 1.073 127 L CA 1.220 56.196 54.840 0.227 0.000 0.745 127 L CB -0.675 41.474 42.059 0.149 0.000 0.894 127 L HN 0.240 nan 8.230 nan 0.000 0.432 128 A N -0.799 122.146 122.820 0.207 0.000 2.024 128 A HA -0.311 4.009 4.320 0.001 0.000 0.220 128 A C 2.047 179.719 177.584 0.147 0.000 1.164 128 A CA 2.127 54.262 52.037 0.164 0.000 0.643 128 A CB -0.854 18.246 19.000 0.167 0.000 0.806 128 A HN 0.603 nan 8.150 nan 0.000 0.451 129 H N -2.499 116.618 119.070 0.078 0.000 2.384 129 H HA 0.068 4.625 4.556 0.001 0.000 0.300 129 H C 1.468 176.690 175.328 -0.177 0.000 1.057 129 H CA 1.612 57.616 56.048 -0.073 0.000 1.370 129 H CB -0.102 29.593 29.762 -0.111 0.000 1.417 129 H HN 0.451 nan 8.280 nan 0.000 0.527 130 F N -0.627 119.475 119.950 0.253 0.000 2.664 130 F HA 0.027 4.554 4.527 0.001 0.000 0.296 130 F C 1.985 177.827 175.800 0.070 0.000 1.125 130 F CA 0.107 58.208 58.000 0.167 0.000 1.444 130 F CB 0.099 39.189 39.000 0.151 0.000 1.114 130 F HN 0.207 nan 8.300 nan 0.000 0.576 131 L N 1.473 122.816 121.223 0.199 0.000 1.988 131 L HA 0.011 4.352 4.340 0.001 0.000 0.207 131 L C -0.742 176.168 176.870 0.068 0.000 1.071 131 L CA 2.064 56.977 54.840 0.122 0.000 0.744 131 L CB -1.833 40.287 42.059 0.102 0.000 0.893 131 L HN -0.148 nan 8.230 nan 0.000 0.433 132 P HA -0.203 nan 4.420 nan 0.000 0.214 132 P C 1.606 178.909 177.300 0.005 0.000 1.163 132 P CA 2.294 65.397 63.100 0.005 0.000 0.889 132 P CB -0.300 31.384 31.700 -0.027 0.000 0.790 133 A N -0.360 122.456 122.820 -0.006 0.000 1.978 133 A HA -0.174 4.147 4.320 0.001 0.000 0.220 133 A C 2.298 179.909 177.584 0.046 0.000 1.170 133 A CA 2.247 54.290 52.037 0.010 0.000 0.636 133 A CB -1.583 17.418 19.000 0.003 0.000 0.810 133 A HN 0.222 nan 8.150 nan 0.000 0.448 134 A N -0.689 122.174 122.820 0.072 0.000 1.873 134 A HA 0.023 4.344 4.320 0.001 0.000 0.215 134 A C 2.075 179.686 177.584 0.045 0.000 1.186 134 A CA 1.609 53.688 52.037 0.070 0.000 0.616 134 A CB -0.627 18.427 19.000 0.089 0.000 0.823 134 A HN 0.576 nan 8.150 nan 0.000 0.442 135 L N 0.077 121.323 121.223 0.039 0.000 2.079 135 L HA -0.143 4.197 4.340 0.001 0.000 0.210 135 L C 2.468 179.350 176.870 0.020 0.000 1.081 135 L CA 2.143 57.000 54.840 0.027 0.000 0.752 135 L CB -0.672 41.401 42.059 0.024 0.000 0.896 135 L HN 0.473 nan 8.230 nan 0.000 0.433 136 R N -0.670 119.840 120.500 0.018 0.000 2.073 136 R HA -0.171 4.170 4.340 0.001 0.000 0.234 136 R C 2.079 178.388 176.300 0.015 0.000 1.134 136 R CA 1.529 57.636 56.100 0.012 0.000 0.952 136 R CB -0.343 29.961 30.300 0.008 0.000 0.850 136 R HN 0.465 nan 8.270 nan 0.000 0.433 137 A N 0.595 123.428 122.820 0.022 0.000 1.930 137 A HA -0.063 4.258 4.320 0.001 0.000 0.217 137 A C 2.323 179.918 177.584 0.019 0.000 1.175 137 A CA 1.598 53.648 52.037 0.022 0.000 0.627 137 A CB -0.571 18.447 19.000 0.030 0.000 0.815 137 A HN 0.535 nan 8.150 nan 0.000 0.443 138 A N -0.128 122.704 122.820 0.020 0.000 1.873 138 A HA -0.015 4.306 4.320 0.001 0.000 0.215 138 A C 2.147 179.739 177.584 0.013 0.000 1.186 138 A CA 1.427 53.474 52.037 0.017 0.000 0.616 138 A CB -0.599 18.412 19.000 0.018 0.000 0.823 138 A HN 0.459 nan 8.150 nan 0.000 0.442 139 L N -0.642 120.588 121.223 0.012 0.000 2.083 139 L HA -0.146 4.194 4.340 0.001 0.000 0.209 139 L C 2.495 179.371 176.870 0.008 0.000 1.083 139 L CA 0.830 55.676 54.840 0.010 0.000 0.752 139 L CB -0.546 41.518 42.059 0.009 0.000 0.899 139 L HN 0.371 nan 8.230 nan 0.000 0.433 140 L N -0.298 120.930 121.223 0.009 0.000 2.187 140 L HA -0.186 4.154 4.340 0.001 0.000 0.213 140 L C 2.472 179.347 176.870 0.008 0.000 1.100 140 L CA 1.259 56.104 54.840 0.008 0.000 0.765 140 L CB -0.772 41.293 42.059 0.010 0.000 0.904 140 L HN 0.339 nan 8.230 nan 0.000 0.437 141 G N -0.736 108.070 108.800 0.009 0.000 2.425 141 G HA2 -0.259 3.702 3.960 0.001 0.000 0.213 141 G HA3 -0.259 3.702 3.960 0.001 0.000 0.213 141 G C 1.884 176.788 174.900 0.007 0.000 1.201 141 G CA 0.802 45.907 45.100 0.008 0.000 0.799 141 G HN 0.361 nan 8.290 nan 0.000 0.534 142 R N 0.001 120.505 120.500 0.007 0.000 2.193 142 R HA 0.218 4.559 4.340 0.001 0.000 0.229 142 R C 2.357 178.660 176.300 0.005 0.000 1.110 142 R CA 1.612 57.716 56.100 0.006 0.000 0.988 142 R CB -0.958 29.346 30.300 0.006 0.000 0.871 142 R HN 0.448 nan 8.270 nan 0.000 0.458 143 L N -0.596 120.630 121.223 0.005 0.000 2.307 143 L HA 0.147 4.488 4.340 0.001 0.000 0.211 143 L C 2.977 179.850 176.870 0.004 0.000 1.099 143 L CA 1.668 56.511 54.840 0.004 0.000 0.816 143 L CB -0.179 41.883 42.059 0.004 0.000 0.952 143 L HN 0.396 nan 8.230 nan 0.000 0.455 144 R N -0.592 119.910 120.500 0.005 0.000 2.120 144 R HA -0.078 4.263 4.340 0.001 0.000 0.234 144 R C 2.024 178.326 176.300 0.004 0.000 1.123 144 R CA 2.076 58.178 56.100 0.004 0.000 0.975 144 R CB -2.311 27.991 30.300 0.005 0.000 0.866 144 R HN 0.604 nan 8.270 nan 0.000 0.446 145 T N 0.582 115.138 114.554 0.004 0.000 2.770 145 T HA 0.143 4.494 4.350 0.001 0.000 0.263 145 T C 2.144 176.845 174.700 0.003 0.000 1.039 145 T CA 1.360 63.462 62.100 0.003 0.000 1.142 145 T CB -0.154 68.716 68.868 0.004 0.000 0.868 145 T HN 0.304 nan 8.240 nan 0.000 0.435 146 L N -0.452 120.773 121.223 0.003 0.000 2.291 146 L HA 0.216 4.556 4.340 0.001 0.000 0.214 146 L C 0.793 177.665 176.870 0.002 0.000 1.120 146 L CA 0.172 55.014 54.840 0.003 0.000 0.799 146 L CB -0.168 41.892 42.059 0.003 0.000 0.925 146 L HN 0.307 nan 8.230 nan 0.000 0.446 147 L N 0.000 121.225 121.223 0.003 0.000 2.949 147 L HA 0.000 4.341 4.340 0.001 0.000 0.249 147 L CA 0.000 54.841 54.840 0.002 0.000 0.813 147 L CB 0.000 42.060 42.059 0.002 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502