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 2br2_1_O DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 S N 2.830 118.529 115.700 -0.002 0.000 2.442 2 S HA 0.927 5.396 4.470 -0.000 0.000 0.297 2 S C -0.797 173.801 174.600 -0.003 0.000 1.131 2 S CA 0.009 58.207 58.200 -0.002 0.000 1.092 2 S CB 0.749 63.948 63.200 -0.002 0.000 0.998 2 S HN 0.783 nan 8.310 nan 0.000 0.478 3 S N 3.023 118.720 115.700 -0.004 0.000 2.569 3 S HA 0.516 4.986 4.470 -0.000 0.000 0.280 3 S C -0.584 174.012 174.600 -0.006 0.000 1.111 3 S CA -0.948 57.249 58.200 -0.005 0.000 0.887 3 S CB 0.940 64.137 63.200 -0.005 0.000 1.095 3 S HN 0.635 nan 8.310 nan 0.000 0.476 4 T N 4.210 118.760 114.554 -0.006 0.000 2.778 4 T HA 0.184 4.534 4.350 -0.000 0.000 0.282 4 T C -2.195 172.498 174.700 -0.011 0.000 0.983 4 T CA -0.270 61.825 62.100 -0.008 0.000 1.193 4 T CB -0.778 68.086 68.868 -0.007 0.000 0.938 4 T HN 0.529 nan 8.240 nan 0.000 0.523 5 P HA 0.092 nan 4.420 nan 0.000 0.262 5 P C 0.687 177.975 177.300 -0.020 0.000 1.199 5 P CA -0.144 62.944 63.100 -0.019 0.000 0.763 5 P CB 0.675 32.360 31.700 -0.026 0.000 0.790 6 S N 2.203 117.892 115.700 -0.019 0.000 2.527 6 S HA -0.110 4.360 4.470 -0.000 0.000 0.222 6 S C 1.190 175.776 174.600 -0.022 0.000 0.985 6 S CA 0.389 58.578 58.200 -0.018 0.000 0.921 6 S CB -0.751 62.440 63.200 -0.014 0.000 0.772 6 S HN 0.472 nan 8.310 nan 0.000 0.529 7 N N 1.116 119.799 118.700 -0.028 0.000 2.446 7 N HA -0.003 4.737 4.740 -0.000 0.000 0.179 7 N C 0.282 175.768 175.510 -0.040 0.000 1.054 7 N CA 0.002 53.032 53.050 -0.034 0.000 0.905 7 N CB -0.839 37.624 38.487 -0.041 0.000 0.973 7 N HN 0.436 nan 8.380 nan 0.000 0.448 8 Q N 0.965 120.741 119.800 -0.039 0.000 3.002 8 Q HA -0.097 4.243 4.340 -0.000 0.000 0.384 8 Q C -0.524 175.455 176.000 -0.036 0.000 1.084 8 Q CA 0.505 56.284 55.803 -0.040 0.000 1.189 8 Q CB 0.065 28.787 28.738 -0.028 0.000 1.072 8 Q HN 0.425 nan 8.270 nan 0.000 0.443 9 N N 2.322 120.997 118.700 -0.041 0.000 2.819 9 N HA 0.080 4.820 4.740 -0.000 0.000 0.284 9 N C 0.209 175.705 175.510 -0.024 0.000 1.196 9 N CA 0.107 53.137 53.050 -0.033 0.000 1.114 9 N CB -0.382 38.083 38.487 -0.038 0.000 1.437 9 N HN 0.503 nan 8.380 nan 0.000 0.518 10 I N 1.338 121.896 120.570 -0.020 0.000 2.828 10 I HA 0.045 4.215 4.170 -0.000 0.000 0.292 10 I C 0.666 176.774 176.117 -0.015 0.000 1.206 10 I CA 0.156 61.447 61.300 -0.015 0.000 1.420 10 I CB -0.605 37.387 38.000 -0.014 0.000 1.368 10 I HN 0.493 nan 8.210 nan 0.000 0.556 11 I N 8.190 128.752 120.570 -0.014 0.000 2.330 11 I HA 0.586 4.756 4.170 -0.000 0.000 0.289 11 I C -1.971 174.136 176.117 -0.017 0.000 1.001 11 I CA -2.075 59.215 61.300 -0.016 0.000 1.193 11 I CB 1.565 39.555 38.000 -0.016 0.000 1.345 11 I HN 0.646 nan 8.210 nan 0.000 0.461 12 P HA 0.123 nan 4.420 nan 0.000 0.265 12 P C 0.864 178.152 177.300 -0.020 0.000 1.187 12 P CA -0.019 63.070 63.100 -0.017 0.000 0.766 12 P CB 0.592 32.281 31.700 -0.017 0.000 0.820 13 I N 1.551 122.111 120.570 -0.017 0.000 2.248 13 I HA -0.296 3.874 4.170 -0.000 0.000 0.248 13 I C 1.739 177.841 176.117 -0.024 0.000 1.107 13 I CA 1.477 62.767 61.300 -0.018 0.000 1.373 13 I CB -0.677 37.316 38.000 -0.012 0.000 1.055 13 I HN 0.323 nan 8.210 nan 0.000 0.418 14 I N 0.516 121.073 120.570 -0.023 0.000 2.286 14 I HA -0.256 3.914 4.170 -0.000 0.000 0.248 14 I C 2.493 178.588 176.117 -0.037 0.000 1.115 14 I CA 1.615 62.900 61.300 -0.026 0.000 1.392 14 I CB -0.623 37.364 38.000 -0.021 0.000 1.065 14 I HN 0.130 nan 8.210 nan 0.000 0.418 15 K N 0.843 121.220 120.400 -0.039 0.000 2.116 15 K HA -0.153 4.167 4.320 -0.000 0.000 0.203 15 K C 2.243 178.799 176.600 -0.074 0.000 1.052 15 K CA 0.894 57.151 56.287 -0.051 0.000 0.952 15 K CB 0.012 32.487 32.500 -0.042 0.000 0.729 15 K HN 0.178 nan 8.250 nan 0.000 0.446 16 K N 1.229 121.589 120.400 -0.067 0.000 2.063 16 K HA -0.200 4.120 4.320 -0.000 0.000 0.208 16 K C 1.632 178.165 176.600 -0.112 0.000 1.048 16 K CA 1.745 57.979 56.287 -0.087 0.000 0.928 16 K CB 0.059 32.528 32.500 -0.051 0.000 0.713 16 K HN 0.174 nan 8.250 nan 0.000 0.442 17 E N 0.024 120.178 120.200 -0.077 0.000 2.110 17 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 17 E C 2.017 178.556 176.600 -0.100 0.000 0.988 17 E CA 1.473 57.831 56.400 -0.071 0.000 0.804 17 E CB 0.059 29.735 29.700 -0.039 0.000 0.745 17 E HN 0.284 nan 8.360 nan 0.000 0.458 18 S N 1.006 116.646 115.700 -0.101 0.000 2.359 18 S HA -0.196 4.274 4.470 -0.000 0.000 0.223 18 S C 2.070 176.563 174.600 -0.178 0.000 1.039 18 S CA 1.137 59.272 58.200 -0.109 0.000 1.042 18 S CB -0.299 62.849 63.200 -0.087 0.000 0.915 18 S HN 0.205 nan 8.310 nan 0.000 0.439 19 I N 1.217 121.634 120.570 -0.255 0.000 2.226 19 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 19 I C 2.223 177.896 176.117 -0.740 0.000 1.100 19 I CA 0.842 61.863 61.300 -0.466 0.000 1.374 19 I CB -0.510 37.200 38.000 -0.483 0.000 1.057 19 I HN 0.131 nan 8.210 nan 0.000 0.413 20 V N 0.102 119.701 119.914 -0.525 0.000 2.407 20 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 20 V C 2.526 178.485 176.094 -0.225 0.000 1.055 20 V CA 2.060 64.127 62.300 -0.387 0.000 1.049 20 V CB -0.579 31.185 31.823 -0.099 0.000 0.662 20 V HN 0.377 nan 8.190 nan 0.000 0.455 21 S N 0.075 115.683 115.700 -0.154 0.000 2.383 21 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 21 S C 1.873 176.424 174.600 -0.081 0.000 1.030 21 S CA 1.528 59.680 58.200 -0.081 0.000 1.002 21 S CB -0.329 62.836 63.200 -0.059 0.000 0.829 21 S HN 0.477 nan 8.310 nan 0.000 0.467 22 L N -0.011 121.143 121.223 -0.115 0.000 2.027 22 L HA -0.048 4.292 4.340 -0.000 0.000 0.206 22 L C 2.184 179.077 176.870 0.038 0.000 1.074 22 L CA 0.979 55.796 54.840 -0.038 0.000 0.745 22 L CB -0.626 41.417 42.059 -0.027 0.000 0.898 22 L HN 0.227 nan 8.230 nan 0.000 0.433 23 F N 0.613 120.390 119.950 -0.289 0.000 2.147 23 F HA -0.270 4.257 4.527 -0.000 0.000 0.301 23 F C 2.630 178.058 175.800 -0.621 0.000 1.084 23 F CA 1.385 59.070 58.000 -0.525 0.000 1.268 23 F CB -0.802 37.686 39.000 -0.853 0.000 1.009 23 F HN 0.270 nan 8.300 nan 0.000 0.486 24 E N 0.298 120.346 120.200 -0.255 0.000 2.427 24 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 24 E C 1.165 177.778 176.600 0.022 0.000 1.028 24 E CA 0.458 56.817 56.400 -0.068 0.000 0.864 24 E CB 0.146 29.891 29.700 0.075 0.000 0.813 24 E HN 0.222 nan 8.360 nan 0.000 0.514 25 K N -0.441 119.952 120.400 -0.011 0.000 2.397 25 K HA 0.125 4.445 4.320 -0.000 0.000 0.202 25 K C 0.813 177.414 176.600 0.001 0.000 1.022 25 K CA 0.538 56.829 56.287 0.007 0.000 1.141 25 K CB 0.899 33.402 32.500 0.006 0.000 0.857 25 K HN 0.203 nan 8.250 nan 0.000 0.514 26 G N 2.177 110.964 108.800 -0.022 0.000 2.160 26 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.251 26 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.251 26 G C 0.021 174.900 174.900 -0.034 0.000 1.008 26 G CA 0.560 45.639 45.100 -0.035 0.000 0.724 26 G HN 0.415 nan 8.290 nan 0.000 0.514 27 I N -1.221 119.348 120.570 -0.001 0.000 3.042 27 I HA 0.790 4.960 4.170 -0.000 0.000 0.310 27 I C 0.091 176.269 176.117 0.102 0.000 1.117 27 I CA -1.632 59.681 61.300 0.021 0.000 1.003 27 I CB 1.385 39.397 38.000 0.019 0.000 1.228 27 I HN 0.107 nan 8.210 nan 0.000 0.443 28 R N 2.926 123.483 120.500 0.094 0.000 2.923 28 R HA 0.418 4.758 4.340 -0.000 0.000 0.252 28 R C 0.368 176.723 176.300 0.091 0.000 1.130 28 R CA -0.728 55.478 56.100 0.177 0.000 1.043 28 R CB 1.065 31.458 30.300 0.155 0.000 1.205 28 R HN 0.618 nan 8.270 nan 0.000 0.495 29 Q N 0.926 120.775 119.800 0.081 0.000 2.045 29 Q HA -0.230 4.110 4.340 -0.000 0.000 0.206 29 Q C 1.007 177.024 176.000 0.028 0.000 0.991 29 Q CA 2.282 58.104 55.803 0.031 0.000 0.851 29 Q CB -0.136 28.612 28.738 0.018 0.000 0.911 29 Q HN 0.609 nan 8.270 nan 0.000 0.418 30 D N -1.604 118.817 120.400 0.034 0.000 2.363 30 D HA 0.029 4.669 4.640 -0.000 0.000 0.226 30 D C 1.021 177.334 176.300 0.022 0.000 1.020 30 D CA 0.886 54.901 54.000 0.025 0.000 0.892 30 D CB 0.119 40.934 40.800 0.025 0.000 0.900 30 D HN 0.405 nan 8.370 nan 0.000 0.531 31 G N 0.764 109.579 108.800 0.024 0.000 2.195 31 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.246 31 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.246 31 G C 0.386 175.293 174.900 0.013 0.000 0.984 31 G CA 0.078 45.188 45.100 0.018 0.000 0.633 31 G HN 0.726 nan 8.290 nan 0.000 0.525 32 R N 0.519 121.026 120.500 0.012 0.000 2.577 32 R HA 0.693 5.033 4.340 -0.000 0.000 0.269 32 R C 0.262 176.551 176.300 -0.018 0.000 1.084 32 R CA -0.491 55.608 56.100 -0.001 0.000 1.163 32 R CB 1.005 31.304 30.300 -0.002 0.000 1.100 32 R HN 0.174 nan 8.270 nan 0.000 0.547 33 K N 0.640 121.024 120.400 -0.027 0.000 2.180 33 K HA 0.077 4.397 4.320 -0.000 0.000 0.251 33 K C 1.309 177.854 176.600 -0.093 0.000 1.014 33 K CA -0.307 55.951 56.287 -0.049 0.000 0.913 33 K CB 0.528 33.008 32.500 -0.034 0.000 1.008 33 K HN 0.502 nan 8.250 nan 0.000 0.490 34 L N 0.856 121.998 121.223 -0.134 0.000 2.265 34 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 34 L C 1.945 178.727 176.870 -0.147 0.000 1.117 34 L CA 1.434 56.148 54.840 -0.211 0.000 0.782 34 L CB -0.712 41.208 42.059 -0.233 0.000 0.914 34 L HN 0.828 nan 8.230 nan 0.000 0.441 35 T N -5.792 108.709 114.554 -0.088 0.000 3.069 35 T HA 0.117 4.467 4.350 -0.000 0.000 0.252 35 T C 0.439 175.125 174.700 -0.025 0.000 1.053 35 T CA -0.500 61.568 62.100 -0.053 0.000 0.964 35 T CB -0.059 68.792 68.868 -0.029 0.000 1.005 35 T HN -0.036 nan 8.240 nan 0.000 0.532 36 D N 1.358 121.737 120.400 -0.035 0.000 2.302 36 D HA 0.315 4.955 4.640 -0.000 0.000 0.248 36 D C -0.652 175.639 176.300 -0.016 0.000 1.094 36 D CA -0.329 53.678 54.000 0.011 0.000 0.897 36 D CB 0.572 41.376 40.800 0.006 0.000 1.200 36 D HN 0.263 nan 8.370 nan 0.000 0.429 37 Y N 1.099 121.396 120.300 -0.005 0.000 2.301 37 Y HA 0.175 4.725 4.550 -0.000 0.000 0.328 37 Y C 1.516 177.418 175.900 0.005 0.000 1.242 37 Y CA -0.043 58.058 58.100 0.003 0.000 1.323 37 Y CB 0.820 39.284 38.460 0.006 0.000 1.266 37 Y HN 0.103 nan 8.280 nan 0.000 0.527 38 R N 2.609 123.193 120.500 0.139 0.000 2.726 38 R HA 0.179 4.518 4.340 -0.000 0.000 0.272 38 R C -2.349 174.028 176.300 0.128 0.000 1.097 38 R CA -1.512 54.648 56.100 0.101 0.000 1.198 38 R CB -0.400 29.937 30.300 0.062 0.000 1.114 38 R HN 0.396 nan 8.270 nan 0.000 0.550 39 P HA -0.017 nan 4.420 nan 0.000 0.268 39 P C -1.195 176.144 177.300 0.065 0.000 1.204 39 P CA -0.016 63.126 63.100 0.070 0.000 0.768 39 P CB 0.458 32.187 31.700 0.049 0.000 0.842 40 L N 2.940 124.202 121.223 0.064 0.000 2.325 40 L HA 0.503 4.843 4.340 -0.000 0.000 0.281 40 L C -0.543 176.324 176.870 -0.006 0.000 1.004 40 L CA 0.034 54.885 54.840 0.018 0.000 0.823 40 L CB 1.375 43.438 42.059 0.006 0.000 1.236 40 L HN 0.175 nan 8.230 nan 0.000 0.415 41 S N 5.804 121.455 115.700 -0.081 0.000 2.501 41 S HA 0.765 5.235 4.470 -0.000 0.000 0.301 41 S C -0.556 173.870 174.600 -0.290 0.000 1.096 41 S CA -0.419 57.711 58.200 -0.117 0.000 1.063 41 S CB 1.158 64.332 63.200 -0.043 0.000 1.042 41 S HN 0.529 nan 8.310 nan 0.000 0.494 42 I N 2.195 122.525 120.570 -0.400 0.000 2.534 42 I HA 0.306 4.476 4.170 -0.000 0.000 0.288 42 I C -0.691 175.381 176.117 -0.074 0.000 1.077 42 I CA -0.427 60.695 61.300 -0.297 0.000 1.051 42 I CB 2.369 40.099 38.000 -0.451 0.000 1.234 42 I HN 0.424 nan 8.210 nan 0.000 0.425 43 T N 6.865 121.401 114.554 -0.030 0.000 2.788 43 T HA 0.531 4.881 4.350 -0.000 0.000 0.296 43 T C 0.008 174.758 174.700 0.083 0.000 1.009 43 T CA -0.434 61.698 62.100 0.054 0.000 0.949 43 T CB 0.688 69.609 68.868 0.089 0.000 0.946 43 T HN 0.257 nan 8.240 nan 0.000 0.453 44 L N 2.345 123.619 121.223 0.085 0.000 2.439 44 L HA 0.343 4.683 4.340 -0.000 0.000 0.261 44 L C 1.022 177.951 176.870 0.099 0.000 1.153 44 L CA -0.367 54.523 54.840 0.083 0.000 0.808 44 L CB 0.204 42.303 42.059 0.068 0.000 1.126 44 L HN 0.680 nan 8.230 nan 0.000 0.460 45 D N -0.384 120.068 120.400 0.087 0.000 2.751 45 D HA -0.306 4.334 4.640 -0.000 0.000 0.233 45 D C 0.515 176.858 176.300 0.073 0.000 1.149 45 D CA 0.831 54.870 54.000 0.066 0.000 0.682 45 D CB -0.845 39.977 40.800 0.038 0.000 1.068 45 D HN 0.565 nan 8.370 nan 0.000 0.429 46 Y N 0.132 120.436 120.300 0.006 0.000 2.220 46 Y HA 0.233 4.783 4.550 -0.000 0.000 0.291 46 Y C 1.378 177.276 175.900 -0.004 0.000 1.129 46 Y CA 1.456 59.557 58.100 0.002 0.000 1.161 46 Y CB 0.106 38.566 38.460 0.000 0.000 0.997 46 Y HN 0.232 nan 8.280 nan 0.000 0.522 47 A N 1.489 124.355 122.820 0.077 0.000 2.506 47 A HA 0.255 4.575 4.320 -0.000 0.000 0.320 47 A C 0.981 178.548 177.584 -0.028 0.000 1.424 47 A CA -0.635 51.402 52.037 -0.001 0.000 1.044 47 A CB 0.135 19.172 19.000 0.063 0.000 1.140 47 A HN 0.276 nan 8.150 nan 0.000 0.538 48 K N 1.831 122.186 120.400 -0.075 0.000 2.147 48 K HA -0.110 4.210 4.320 -0.000 0.000 0.205 48 K C 1.033 177.624 176.600 -0.013 0.000 1.049 48 K CA 1.497 57.757 56.287 -0.046 0.000 0.936 48 K CB -0.003 32.458 32.500 -0.065 0.000 0.722 48 K HN 0.676 nan 8.250 nan 0.000 0.446 49 K N 0.424 120.812 120.400 -0.019 0.000 2.444 49 K HA 0.145 4.465 4.320 -0.000 0.000 0.193 49 K C 0.385 176.992 176.600 0.011 0.000 1.024 49 K CA -0.209 56.074 56.287 -0.008 0.000 1.077 49 K CB 0.462 32.947 32.500 -0.025 0.000 0.833 49 K HN 0.059 nan 8.250 nan 0.000 0.517 50 A N 0.966 123.798 122.820 0.019 0.000 2.332 50 A HA 0.069 4.389 4.320 -0.000 0.000 0.258 50 A C 0.235 177.860 177.584 0.068 0.000 1.087 50 A CA -0.379 51.682 52.037 0.040 0.000 0.802 50 A CB 0.371 19.393 19.000 0.038 0.000 1.042 50 A HN 0.075 nan 8.150 nan 0.000 0.489 51 D N 0.318 120.768 120.400 0.084 0.000 2.149 51 D HA 0.183 4.823 4.640 -0.000 0.000 0.201 51 D C 0.883 177.194 176.300 0.019 0.000 0.972 51 D CA 1.971 56.027 54.000 0.093 0.000 0.835 51 D CB 0.058 40.908 40.800 0.083 0.000 0.966 51 D HN 0.719 nan 8.370 nan 0.000 0.476 52 G N -1.007 107.805 108.800 0.020 0.000 2.733 52 G HA2 0.541 4.501 3.960 -0.000 0.000 0.297 52 G HA3 0.541 4.501 3.960 -0.000 0.000 0.297 52 G C -1.193 173.733 174.900 0.042 0.000 1.422 52 G CA -0.410 44.700 45.100 0.017 0.000 0.942 52 G HN 0.094 nan 8.290 nan 0.000 0.510 53 S N -1.001 114.732 115.700 0.056 0.000 2.570 53 S HA 0.921 5.391 4.470 -0.000 0.000 0.270 53 S C -0.756 173.893 174.600 0.082 0.000 1.149 53 S CA -0.324 57.920 58.200 0.075 0.000 0.837 53 S CB 1.870 65.125 63.200 0.093 0.000 1.124 53 S HN 2.327 nan 8.310 nan 0.000 0.465 54 A N 0.802 123.666 122.820 0.074 0.000 2.459 54 A HA 0.735 5.055 4.320 -0.000 0.000 0.296 54 A C -1.579 176.007 177.584 0.003 0.000 1.039 54 A CA -0.601 51.464 52.037 0.047 0.000 0.698 54 A CB 1.439 20.455 19.000 0.027 0.000 1.261 54 A HN 1.281 nan 8.150 nan 0.000 0.405 55 L N 3.362 124.554 121.223 -0.051 0.000 2.265 55 L HA 0.675 5.015 4.340 -0.000 0.000 0.289 55 L C -1.021 175.763 176.870 -0.144 0.000 1.033 55 L CA -0.201 54.531 54.840 -0.179 0.000 0.814 55 L CB 1.336 43.121 42.059 -0.458 0.000 1.203 55 L HN 0.432 nan 8.230 nan 0.000 0.423 56 V N 5.555 125.396 119.914 -0.121 0.000 2.398 56 V HA 0.438 4.558 4.120 -0.000 0.000 0.286 56 V C -0.108 175.925 176.094 -0.102 0.000 1.026 56 V CA -0.724 61.507 62.300 -0.116 0.000 0.868 56 V CB 1.511 33.280 31.823 -0.089 0.000 0.982 56 V HN 0.641 nan 8.190 nan 0.000 0.443 57 K N 4.668 125.010 120.400 -0.096 0.000 2.367 57 K HA 0.549 4.869 4.320 -0.000 0.000 0.263 57 K C -1.157 175.420 176.600 -0.039 0.000 1.000 57 K CA -0.675 55.574 56.287 -0.062 0.000 0.891 57 K CB 1.699 34.169 32.500 -0.051 0.000 1.117 57 K HN 0.415 nan 8.250 nan 0.000 0.443 58 L N 3.681 124.893 121.223 -0.018 0.000 2.301 58 L HA 0.387 4.727 4.340 -0.000 0.000 0.278 58 L C 0.559 177.445 176.870 0.025 0.000 1.022 58 L CA 0.722 55.575 54.840 0.023 0.000 0.854 58 L CB 0.498 42.587 42.059 0.050 0.000 1.226 58 L HN 0.897 nan 8.230 nan 0.000 0.429 59 G N 3.545 112.364 108.800 0.032 0.000 2.596 59 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.304 59 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.304 59 G C 0.674 175.582 174.900 0.013 0.000 1.189 59 G CA 0.719 45.833 45.100 0.025 0.000 0.986 59 G HN 1.112 nan 8.290 nan 0.000 0.548 60 T N -1.973 112.589 114.554 0.013 0.000 3.069 60 T HA 0.460 4.810 4.350 -0.000 0.000 0.252 60 T C 0.880 175.582 174.700 0.004 0.000 1.053 60 T CA 1.278 63.386 62.100 0.012 0.000 0.964 60 T CB 0.212 69.095 68.868 0.025 0.000 1.005 60 T HN 0.707 nan 8.240 nan 0.000 0.532 61 T N 3.634 118.180 114.554 -0.013 0.000 2.794 61 T HA 0.524 4.874 4.350 -0.000 0.000 0.296 61 T C -0.278 174.392 174.700 -0.049 0.000 0.949 61 T CA -0.081 61.990 62.100 -0.048 0.000 1.101 61 T CB 0.461 69.279 68.868 -0.082 0.000 0.905 61 T HN 0.323 nan 8.240 nan 0.000 0.516 62 M N 3.590 123.159 119.600 -0.052 0.000 2.253 62 M HA 0.534 5.014 4.480 -0.000 0.000 0.314 62 M C -1.142 175.126 176.300 -0.054 0.000 1.019 62 M CA -0.924 54.341 55.300 -0.058 0.000 0.932 62 M CB 2.200 34.767 32.600 -0.055 0.000 1.606 62 M HN 0.240 nan 8.290 nan 0.000 0.430 63 V N 3.959 123.838 119.914 -0.058 0.000 2.638 63 V HA 0.523 4.643 4.120 -0.000 0.000 0.306 63 V C -1.168 174.908 176.094 -0.030 0.000 1.052 63 V CA -0.803 61.480 62.300 -0.029 0.000 0.885 63 V CB 2.372 34.177 31.823 -0.029 0.000 0.999 63 V HN 0.698 nan 8.190 nan 0.000 0.424 64 L N 4.653 125.887 121.223 0.018 0.000 2.305 64 L HA 0.932 5.272 4.340 -0.000 0.000 0.284 64 L C 0.049 176.970 176.870 0.084 0.000 1.013 64 L CA -0.164 54.687 54.840 0.017 0.000 0.819 64 L CB 1.110 43.170 42.059 0.002 0.000 1.227 64 L HN 0.794 nan 8.230 nan 0.000 0.417 65 A N 3.415 126.276 122.820 0.067 0.000 2.337 65 A HA 0.940 5.260 4.320 -0.000 0.000 0.329 65 A C -0.169 177.464 177.584 0.081 0.000 1.146 65 A CA 0.030 52.121 52.037 0.091 0.000 0.800 65 A CB 1.285 20.331 19.000 0.075 0.000 1.220 65 A HN 0.953 nan 8.150 nan 0.000 0.472 66 G N 0.357 109.210 108.800 0.087 0.000 2.682 66 G HA2 0.622 4.582 3.960 -0.000 0.000 0.300 66 G HA3 0.622 4.582 3.960 -0.000 0.000 0.300 66 G C -0.464 174.490 174.900 0.089 0.000 1.391 66 G CA 0.077 45.220 45.100 0.072 0.000 0.990 66 G HN 1.157 nan 8.290 nan 0.000 0.501 67 T N -1.378 113.223 114.554 0.078 0.000 2.945 67 T HA 0.805 5.155 4.350 -0.000 0.000 0.286 67 T C -0.553 174.212 174.700 0.110 0.000 1.025 67 T CA -0.863 61.295 62.100 0.097 0.000 1.039 67 T CB 2.392 71.291 68.868 0.051 0.000 1.068 67 T HN 0.432 nan 8.240 nan 0.000 0.497 68 K N 1.060 121.564 120.400 0.173 0.000 2.581 68 K HA 0.615 4.935 4.320 -0.000 0.000 0.249 68 K C -1.856 174.922 176.600 0.296 0.000 0.966 68 K CA -0.510 55.891 56.287 0.190 0.000 0.811 68 K CB 1.371 33.954 32.500 0.139 0.000 1.223 68 K HN 0.518 nan 8.250 nan 0.000 0.438 69 L N 2.622 123.986 121.223 0.234 0.000 2.309 69 L HA 0.547 4.887 4.340 -0.000 0.000 0.282 69 L C -0.396 176.761 176.870 0.478 0.000 1.036 69 L CA 0.029 55.040 54.840 0.284 0.000 0.806 69 L CB 1.625 43.651 42.059 -0.056 0.000 1.220 69 L HN 0.627 nan 8.230 nan 0.000 0.429 70 E N 2.653 123.205 120.200 0.588 0.000 2.367 70 E HA 0.526 4.876 4.350 -0.000 0.000 0.273 70 E C -1.249 175.560 176.600 0.349 0.000 0.903 70 E CA -0.769 55.916 56.400 0.475 0.000 0.764 70 E CB 2.655 32.623 29.700 0.445 0.000 1.252 70 E HN 0.359 nan 8.360 nan 0.000 0.446 71 I N 2.125 122.754 120.570 0.098 0.000 2.315 71 I HA 0.272 4.442 4.170 -0.000 0.000 0.291 71 I C -0.451 175.651 176.117 -0.024 0.000 1.006 71 I CA -0.142 61.077 61.300 -0.134 0.000 1.265 71 I CB 0.721 38.542 38.000 -0.299 0.000 1.387 71 I HN 0.267 nan 8.210 nan 0.000 0.475 72 D N 4.671 125.050 120.400 -0.035 0.000 2.547 72 D HA 0.338 4.978 4.640 -0.000 0.000 0.231 72 D C -0.083 176.204 176.300 -0.022 0.000 1.099 72 D CA -0.508 53.502 54.000 0.018 0.000 0.901 72 D CB 1.873 42.722 40.800 0.082 0.000 1.478 72 D HN 0.415 nan 8.370 nan 0.000 0.471 73 K N 1.269 121.678 120.400 0.017 0.000 2.382 73 K HA 0.386 4.706 4.320 -0.000 0.000 0.275 73 K C -2.373 174.244 176.600 0.029 0.000 1.009 73 K CA -0.895 55.400 56.287 0.013 0.000 0.970 73 K CB -0.786 31.735 32.500 0.035 0.000 0.934 73 K HN 0.230 nan 8.250 nan 0.000 0.479 74 P HA 0.201 nan 4.420 nan 0.000 0.274 74 P C -0.803 176.564 177.300 0.112 0.000 1.246 74 P CA -0.487 62.575 63.100 -0.064 0.000 0.795 74 P CB 0.150 31.801 31.700 -0.083 0.000 1.006 75 Y N -1.141 119.147 120.300 -0.021 0.000 2.319 75 Y HA 0.265 4.815 4.550 -0.000 0.000 0.328 75 Y C 2.288 178.180 175.900 -0.014 0.000 1.133 75 Y CA -0.642 57.448 58.100 -0.017 0.000 1.265 75 Y CB -1.206 37.242 38.460 -0.021 0.000 1.218 75 Y HN 0.534 nan 8.280 nan 0.000 0.508 76 E N 1.511 121.799 120.200 0.148 0.000 2.097 76 E HA -0.247 4.103 4.350 -0.000 0.000 0.196 76 E C 1.715 178.357 176.600 0.070 0.000 1.000 76 E CA 1.971 58.417 56.400 0.076 0.000 0.804 76 E CB -1.252 28.474 29.700 0.044 0.000 0.740 76 E HN 0.844 nan 8.360 nan 0.000 0.454 77 D N 0.090 120.542 120.400 0.088 0.000 2.224 77 D HA 0.002 4.642 4.640 -0.000 0.000 0.205 77 D C 1.825 178.167 176.300 0.070 0.000 0.965 77 D CA 1.636 55.677 54.000 0.068 0.000 0.852 77 D CB -0.354 40.479 40.800 0.056 0.000 0.947 77 D HN 0.698 nan 8.370 nan 0.000 0.494 78 T N -2.363 112.250 114.554 0.097 0.000 3.427 78 T HA 0.486 4.836 4.350 -0.000 0.000 0.306 78 T C -2.372 172.324 174.700 -0.008 0.000 1.733 78 T CA -1.049 61.073 62.100 0.037 0.000 1.599 78 T CB 1.407 70.289 68.868 0.023 0.000 0.964 78 T HN 0.011 nan 8.240 nan 0.000 0.701 79 P HA 0.127 nan 4.420 nan 0.000 0.236 79 P C 0.468 177.750 177.300 -0.030 0.000 1.177 79 P CA 0.427 63.521 63.100 -0.010 0.000 0.773 79 P CB 0.169 31.871 31.700 0.003 0.000 0.878 80 N N 0.171 118.851 118.700 -0.032 0.000 2.328 80 N HA 0.086 4.826 4.740 -0.000 0.000 0.247 80 N C 0.228 175.712 175.510 -0.043 0.000 1.165 80 N CA 0.057 53.087 53.050 -0.033 0.000 0.873 80 N CB 0.642 39.116 38.487 -0.021 0.000 1.125 80 N HN 0.435 nan 8.380 nan 0.000 0.513 81 Q N -1.516 118.245 119.800 -0.066 0.000 2.482 81 Q HA 0.654 4.994 4.340 -0.000 0.000 0.286 81 Q C -0.385 175.543 176.000 -0.119 0.000 1.007 81 Q CA -1.180 54.577 55.803 -0.077 0.000 0.801 81 Q CB 0.913 29.607 28.738 -0.073 0.000 1.455 81 Q HN -0.068 nan 8.270 nan 0.000 0.398 82 G N 0.842 109.584 108.800 -0.097 0.000 2.535 82 G HA2 0.401 4.361 3.960 -0.000 0.000 0.282 82 G HA3 0.401 4.361 3.960 -0.000 0.000 0.282 82 G C -0.621 174.163 174.900 -0.193 0.000 1.350 82 G CA -0.606 44.424 45.100 -0.116 0.000 1.039 82 G HN 0.598 nan 8.290 nan 0.000 0.509 83 N N -0.952 117.627 118.700 -0.202 0.000 2.272 83 N HA 0.471 5.211 4.740 -0.000 0.000 0.305 83 N C -1.543 173.853 175.510 -0.190 0.000 1.103 83 N CA -0.503 52.392 53.050 -0.258 0.000 0.791 83 N CB 2.522 40.779 38.487 -0.384 0.000 1.356 83 N HN 0.331 nan 8.380 nan 0.000 0.486 84 L N 1.770 122.896 121.223 -0.161 0.000 2.356 84 L HA 0.641 4.981 4.340 -0.000 0.000 0.277 84 L C -1.339 175.439 176.870 -0.153 0.000 0.996 84 L CA -0.399 54.357 54.840 -0.140 0.000 0.822 84 L CB 0.969 42.980 42.059 -0.081 0.000 1.256 84 L HN 0.499 nan 8.230 nan 0.000 0.413 85 I N 6.004 126.453 120.570 -0.202 0.000 2.439 85 I HA 0.411 4.581 4.170 -0.000 0.000 0.283 85 I C -0.869 175.249 176.117 0.002 0.000 1.023 85 I CA -0.777 60.426 61.300 -0.162 0.000 1.100 85 I CB 1.911 39.652 38.000 -0.431 0.000 1.238 85 I HN 0.252 nan 8.210 nan 0.000 0.445 86 V N 5.281 125.217 119.914 0.036 0.000 2.427 86 V HA 0.436 4.556 4.120 -0.000 0.000 0.286 86 V C -0.318 175.836 176.094 0.101 0.000 1.034 86 V CA -0.565 61.779 62.300 0.074 0.000 0.893 86 V CB 1.708 33.559 31.823 0.046 0.000 0.982 86 V HN 0.727 nan 8.190 nan 0.000 0.452 87 N N 2.994 121.771 118.700 0.129 0.000 2.295 87 N HA 0.660 5.400 4.740 -0.000 0.000 0.293 87 N C -1.491 174.064 175.510 0.074 0.000 1.040 87 N CA -0.336 52.783 53.050 0.114 0.000 0.840 87 N CB 2.196 40.784 38.487 0.168 0.000 1.468 87 N HN 0.383 nan 8.380 nan 0.000 0.478 88 V N 2.345 122.268 119.914 0.015 0.000 2.604 88 V HA 0.505 4.625 4.120 -0.000 0.000 0.305 88 V C -0.635 175.378 176.094 -0.135 0.000 1.043 88 V CA -0.677 61.599 62.300 -0.040 0.000 0.888 88 V CB 1.733 33.546 31.823 -0.017 0.000 0.995 88 V HN 0.635 nan 8.190 nan 0.000 0.429 89 E N 4.757 124.779 120.200 -0.296 0.000 2.224 89 E HA 0.514 4.864 4.350 -0.000 0.000 0.265 89 E C -1.462 174.989 176.600 -0.248 0.000 0.878 89 E CA -0.672 55.505 56.400 -0.372 0.000 0.759 89 E CB 2.783 32.023 29.700 -0.766 0.000 1.164 89 E HN 0.489 nan 8.360 nan 0.000 0.414 90 L N 4.330 125.490 121.223 -0.105 0.000 2.257 90 L HA 0.315 4.655 4.340 -0.000 0.000 0.290 90 L C 1.043 177.914 176.870 0.002 0.000 1.044 90 L CA -0.219 54.623 54.840 0.002 0.000 0.810 90 L CB 0.629 42.743 42.059 0.091 0.000 1.193 90 L HN 0.509 nan 8.230 nan 0.000 0.425 91 L N 1.858 123.099 121.223 0.031 0.000 2.316 91 L HA 0.200 4.540 4.340 -0.000 0.000 0.207 91 L C -0.756 176.144 176.870 0.051 0.000 1.070 91 L CA -0.261 54.603 54.840 0.039 0.000 0.820 91 L CB -1.230 40.871 42.059 0.071 0.000 0.992 91 L HN 0.554 nan 8.230 nan 0.000 0.466 105 E N -1.683 118.521 120.200 0.006 0.000 1.370 105 E HA -0.107 4.243 4.350 -0.000 0.000 0.224 105 E C 0.189 176.796 176.600 0.012 0.000 1.057 105 E CA 0.552 56.956 56.400 0.007 0.000 1.245 105 E CB -1.243 28.460 29.700 0.004 0.000 4.556 105 E HN 0.170 nan 8.360 nan 0.000 0.730 106 N N 1.329 120.041 118.700 0.019 0.000 2.216 106 N HA -0.021 4.719 4.740 -0.000 0.000 0.183 106 N C 1.703 177.232 175.510 0.031 0.000 1.017 106 N CA 1.343 54.412 53.050 0.033 0.000 0.861 106 N CB -0.086 38.435 38.487 0.056 0.000 0.986 106 N HN 0.309 nan 8.380 nan 0.000 0.428 107 A N 1.672 124.505 122.820 0.022 0.000 1.902 107 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 107 A C 2.313 179.901 177.584 0.007 0.000 1.181 107 A CA 0.864 52.905 52.037 0.007 0.000 0.623 107 A CB -0.620 18.373 19.000 -0.011 0.000 0.818 107 A HN 0.145 nan 8.150 nan 0.000 0.443 108 I N -0.682 119.893 120.570 0.009 0.000 2.179 108 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 108 I C 2.591 178.715 176.117 0.011 0.000 1.088 108 I CA 1.717 63.024 61.300 0.011 0.000 1.357 108 I CB -0.268 37.739 38.000 0.011 0.000 1.051 108 I HN 0.536 nan 8.210 nan 0.000 0.409 109 E N 1.288 121.494 120.200 0.009 0.000 2.058 109 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 109 E C 2.371 178.974 176.600 0.006 0.000 0.997 109 E CA 1.446 57.850 56.400 0.006 0.000 0.801 109 E CB -0.074 29.629 29.700 0.006 0.000 0.746 109 E HN 0.427 nan 8.360 nan 0.000 0.450 110 L N 0.525 121.754 121.223 0.009 0.000 1.989 110 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 110 L C 2.762 179.637 176.870 0.009 0.000 1.071 110 L CA 1.332 56.176 54.840 0.007 0.000 0.749 110 L CB -0.587 41.475 42.059 0.005 0.000 0.890 110 L HN 0.227 nan 8.230 nan 0.000 0.431 111 A N 0.237 123.065 122.820 0.013 0.000 1.873 111 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 111 A C 2.380 179.975 177.584 0.018 0.000 1.193 111 A CA 2.045 54.094 52.037 0.021 0.000 0.629 111 A CB -0.599 18.418 19.000 0.027 0.000 0.826 111 A HN 0.374 nan 8.150 nan 0.000 0.447 112 R N -0.895 119.613 120.500 0.012 0.000 2.092 112 R HA -0.045 4.295 4.340 -0.000 0.000 0.231 112 R C 2.045 178.347 176.300 0.003 0.000 1.119 112 R CA 1.328 57.433 56.100 0.008 0.000 0.970 112 R CB -0.615 29.688 30.300 0.005 0.000 0.864 112 R HN 0.404 nan 8.270 nan 0.000 0.440 113 V N 0.710 120.624 119.914 -0.001 0.000 2.295 113 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 113 V C 2.386 178.480 176.094 -0.000 0.000 1.049 113 V CA 1.565 63.860 62.300 -0.008 0.000 1.024 113 V CB -0.322 31.492 31.823 -0.015 0.000 0.648 113 V HN 0.108 nan 8.190 nan 0.000 0.447 114 V N 0.367 120.286 119.914 0.009 0.000 2.261 114 V HA -0.302 3.818 4.120 -0.000 0.000 0.246 114 V C 2.453 178.559 176.094 0.020 0.000 1.047 114 V CA 2.412 64.722 62.300 0.018 0.000 1.015 114 V CB -0.708 31.129 31.823 0.024 0.000 0.642 114 V HN 0.690 nan 8.190 nan 0.000 0.446 115 D N 0.043 120.453 120.400 0.017 0.000 2.127 115 D HA -0.269 4.371 4.640 -0.000 0.000 0.190 115 D C 2.363 178.670 176.300 0.011 0.000 1.000 115 D CA 1.969 55.977 54.000 0.013 0.000 0.839 115 D CB -0.112 40.694 40.800 0.011 0.000 0.955 115 D HN 0.306 nan 8.370 nan 0.000 0.446 116 R N -0.111 120.393 120.500 0.007 0.000 2.103 116 R HA -0.145 4.195 4.340 -0.000 0.000 0.242 116 R C 2.609 178.915 176.300 0.010 0.000 1.142 116 R CA 1.833 57.936 56.100 0.005 0.000 0.960 116 R CB -0.246 30.052 30.300 -0.004 0.000 0.858 116 R HN 0.286 nan 8.270 nan 0.000 0.439 117 S N -0.179 115.528 115.700 0.013 0.000 2.461 117 S HA -0.004 4.466 4.470 -0.000 0.000 0.228 117 S C 1.925 176.553 174.600 0.048 0.000 1.005 117 S CA 0.474 58.688 58.200 0.022 0.000 0.942 117 S CB -0.089 63.120 63.200 0.016 0.000 0.776 117 S HN 0.227 nan 8.310 nan 0.000 0.514 118 L N 0.410 121.658 121.223 0.042 0.000 2.162 118 L HA 0.206 4.546 4.340 -0.000 0.000 0.205 118 L C 3.094 179.984 176.870 0.033 0.000 1.086 118 L CA 0.990 55.857 54.840 0.046 0.000 0.778 118 L CB -0.355 41.722 42.059 0.029 0.000 0.928 118 L HN 0.278 nan 8.230 nan 0.000 0.446 119 R N 0.251 120.763 120.500 0.019 0.000 2.055 119 R HA -0.120 4.220 4.340 -0.000 0.000 0.226 119 R C 1.804 178.116 176.300 0.020 0.000 1.135 119 R CA 1.540 57.645 56.100 0.008 0.000 0.959 119 R CB 0.005 30.305 30.300 0.001 0.000 0.854 119 R HN 0.238 nan 8.270 nan 0.000 0.431 120 D N 0.033 120.448 120.400 0.026 0.000 2.219 120 D HA -0.111 4.529 4.640 -0.000 0.000 0.205 120 D C 1.803 178.137 176.300 0.056 0.000 0.970 120 D CA 1.562 55.581 54.000 0.031 0.000 0.851 120 D CB -0.059 40.753 40.800 0.020 0.000 0.943 120 D HN 0.312 nan 8.370 nan 0.000 0.488 121 S N -0.026 115.725 115.700 0.085 0.000 2.489 121 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 121 S C 1.107 175.835 174.600 0.214 0.000 0.995 121 S CA 0.289 58.586 58.200 0.161 0.000 0.934 121 S CB -0.038 63.286 63.200 0.207 0.000 0.771 121 S HN 0.173 nan 8.310 nan 0.000 0.522 122 K N -0.031 120.427 120.400 0.097 0.000 3.071 122 K HA -0.245 4.075 4.320 -0.000 0.000 0.265 122 K C 1.032 177.574 176.600 -0.098 0.000 1.060 122 K CA 0.360 56.655 56.287 0.013 0.000 0.767 122 K CB -1.732 30.777 32.500 0.014 0.000 1.241 122 K HN 0.596 nan 8.250 nan 0.000 0.486 123 A N 0.121 122.929 122.820 -0.020 0.000 1.902 123 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 123 A C 0.848 178.311 177.584 -0.200 0.000 1.181 123 A CA 1.253 53.210 52.037 -0.133 0.000 0.623 123 A CB 0.033 19.107 19.000 0.122 0.000 0.818 123 A HN 0.341 nan 8.150 nan 0.000 0.443 124 L N 0.460 121.608 121.223 -0.125 0.000 2.272 124 L HA 0.452 4.792 4.340 -0.000 0.000 0.289 124 L C -0.959 175.839 176.870 -0.121 0.000 1.032 124 L CA -0.724 54.030 54.840 -0.143 0.000 0.810 124 L CB 1.300 43.291 42.059 -0.112 0.000 1.205 124 L HN 0.146 nan 8.230 nan 0.000 0.422 125 D N 4.689 125.010 120.400 -0.132 0.000 2.393 125 D HA 0.132 4.771 4.640 -0.000 0.000 0.232 125 D C 1.058 177.313 176.300 -0.075 0.000 1.192 125 D CA 0.045 53.986 54.000 -0.099 0.000 0.882 125 D CB 0.654 41.393 40.800 -0.102 0.000 1.038 125 D HN 0.668 nan 8.370 nan 0.000 0.499 126 L N 2.560 123.745 121.223 -0.064 0.000 2.201 126 L HA -0.127 4.213 4.340 -0.000 0.000 0.212 126 L C 2.402 179.245 176.870 -0.045 0.000 1.105 126 L CA 1.306 56.112 54.840 -0.057 0.000 0.775 126 L CB -0.512 41.508 42.059 -0.066 0.000 0.913 126 L HN 0.464 nan 8.230 nan 0.000 0.440 127 T N -3.531 110.999 114.554 -0.041 0.000 3.035 127 T HA -0.131 4.219 4.350 -0.000 0.000 0.268 127 T C 1.530 176.218 174.700 -0.020 0.000 1.109 127 T CA 0.663 62.745 62.100 -0.031 0.000 1.119 127 T CB -0.137 68.715 68.868 -0.028 0.000 0.900 127 T HN 0.263 nan 8.240 nan 0.000 0.503 128 K N 0.436 120.824 120.400 -0.021 0.000 2.437 128 K HA 0.369 4.689 4.320 -0.000 0.000 0.198 128 K C 0.825 177.445 176.600 0.034 0.000 1.024 128 K CA -0.075 56.209 56.287 -0.006 0.000 1.148 128 K CB 0.112 32.596 32.500 -0.027 0.000 0.860 128 K HN 0.377 nan 8.250 nan 0.000 0.515 129 L N 1.075 122.328 121.223 0.050 0.000 2.700 129 L HA 0.149 4.489 4.340 -0.000 0.000 0.234 129 L C -0.103 176.852 176.870 0.142 0.000 1.156 129 L CA -0.249 54.686 54.840 0.159 0.000 0.946 129 L CB 0.743 42.877 42.059 0.125 0.000 1.216 129 L HN -0.132 nan 8.230 nan 0.000 0.493 130 V N 0.677 120.620 119.914 0.048 0.000 2.530 130 V HA 0.119 4.239 4.120 -0.000 0.000 0.282 130 V C 1.108 177.186 176.094 -0.026 0.000 1.048 130 V CA 0.191 62.483 62.300 -0.015 0.000 0.997 130 V CB 1.909 33.716 31.823 -0.026 0.000 0.987 130 V HN 0.182 nan 8.190 nan 0.000 0.477 131 I N 2.773 123.278 120.570 -0.108 0.000 3.025 131 I HA 0.232 4.402 4.170 -0.000 0.000 0.236 131 I C 1.312 177.379 176.117 -0.083 0.000 1.063 131 I CA 0.848 62.074 61.300 -0.123 0.000 1.476 131 I CB 0.007 37.843 38.000 -0.273 0.000 1.331 131 I HN 0.694 nan 8.210 nan 0.000 0.457 132 E N 2.636 122.780 120.200 -0.094 0.000 2.102 132 E HA 0.420 4.770 4.350 -0.000 0.000 0.263 132 E C -2.559 174.008 176.600 -0.055 0.000 0.894 132 E CA -2.283 54.079 56.400 -0.063 0.000 0.746 132 E CB -0.020 29.643 29.700 -0.061 0.000 1.129 132 E HN 0.041 nan 8.360 nan 0.000 0.416 133 P HA 0.118 nan 4.420 nan 0.000 0.257 133 P C 1.197 178.477 177.300 -0.032 0.000 1.162 133 P CA 2.154 65.233 63.100 -0.035 0.000 0.762 133 P CB 0.800 32.485 31.700 -0.025 0.000 0.753 134 G N 1.584 110.364 108.800 -0.033 0.000 2.179 134 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 134 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 134 G C 0.898 175.782 174.900 -0.025 0.000 0.977 134 G CA 0.798 45.883 45.100 -0.024 0.000 0.641 134 G HN 0.831 nan 8.290 nan 0.000 0.533 135 K N -1.069 119.308 120.400 -0.038 0.000 2.424 135 K HA 0.772 5.092 4.320 -0.000 0.000 0.200 135 K C 1.023 177.588 176.600 -0.059 0.000 1.279 135 K CA 2.000 58.263 56.287 -0.040 0.000 0.918 135 K CB 0.377 32.853 32.500 -0.040 0.000 1.287 135 K HN 2.055 nan 8.250 nan 0.000 0.502 136 S N -0.134 115.513 115.700 -0.088 0.000 2.572 136 S HA 0.648 5.118 4.470 -0.000 0.000 0.274 136 S C -0.535 173.957 174.600 -0.179 0.000 1.150 136 S CA -0.042 58.078 58.200 -0.133 0.000 0.944 136 S CB 0.796 63.900 63.200 -0.160 0.000 1.071 136 S HN 1.250 nan 8.310 nan 0.000 0.479 137 V N -0.814 118.984 119.914 -0.194 0.000 3.160 137 V HA 0.807 4.927 4.120 -0.000 0.000 0.310 137 V C -1.315 174.656 176.094 -0.206 0.000 1.181 137 V CA -1.535 60.646 62.300 -0.197 0.000 1.047 137 V CB 0.921 32.668 31.823 -0.128 0.000 1.068 137 V HN 0.981 nan 8.190 nan 0.000 0.441 138 W N 0.541 121.805 121.300 -0.059 0.000 2.287 138 W HA 0.608 5.268 4.660 -0.000 0.000 0.313 138 W C 0.335 176.797 176.519 -0.094 0.000 1.267 138 W CA -0.018 57.300 57.345 -0.045 0.000 1.201 138 W CB 1.418 30.856 29.460 -0.036 0.000 1.196 138 W HN 0.621 nan 8.180 nan 0.000 0.536 139 T N 3.297 117.980 114.554 0.215 0.000 2.767 139 T HA 0.314 4.664 4.350 -0.000 0.000 0.284 139 T C -0.410 174.294 174.700 0.007 0.000 0.973 139 T CA -0.620 61.468 62.100 -0.020 0.000 0.996 139 T CB 0.859 69.644 68.868 -0.137 0.000 0.927 139 T HN 0.055 nan 8.240 nan 0.000 0.456 140 V N 4.451 124.303 119.914 -0.103 0.000 2.318 140 V HA 0.251 4.371 4.120 -0.000 0.000 0.271 140 V C -0.618 175.425 176.094 -0.086 0.000 1.030 140 V CA -1.031 61.245 62.300 -0.041 0.000 0.844 140 V CB 0.042 31.832 31.823 -0.055 0.000 1.015 140 V HN 0.845 nan 8.190 nan 0.000 0.460 141 W N 5.691 127.026 121.300 0.059 0.000 2.388 141 W HA 0.517 5.177 4.660 0.000 0.000 0.308 141 W C -0.180 176.370 176.519 0.051 0.000 1.263 141 W CA -0.455 56.927 57.345 0.063 0.000 1.286 141 W CB 0.860 30.364 29.460 0.072 0.000 1.294 141 W HN 0.366 nan 8.180 nan 0.000 0.493 142 L N 5.685 127.051 121.223 0.240 0.000 2.276 142 L HA 0.429 4.769 4.340 -0.000 0.000 0.286 142 L C -0.742 176.250 176.870 0.203 0.000 1.024 142 L CA -0.316 54.628 54.840 0.172 0.000 0.826 142 L CB 0.421 42.539 42.059 0.099 0.000 1.211 142 L HN 0.291 nan 8.230 nan 0.000 0.422 143 D N 5.045 125.571 120.400 0.209 0.000 2.344 143 D HA 0.359 4.999 4.640 -0.000 0.000 0.239 143 D C -0.913 175.554 176.300 0.279 0.000 1.064 143 D CA -0.154 54.000 54.000 0.257 0.000 0.829 143 D CB 2.549 43.519 40.800 0.283 0.000 1.129 143 D HN 0.241 nan 8.370 nan 0.000 0.506 144 V N 3.477 123.547 119.914 0.261 0.000 2.357 144 V HA 0.224 4.344 4.120 -0.000 0.000 0.284 144 V C -0.910 175.320 176.094 0.227 0.000 1.018 144 V CA -0.701 61.725 62.300 0.210 0.000 0.841 144 V CB 0.811 32.693 31.823 0.099 0.000 0.991 144 V HN 0.391 nan 8.190 nan 0.000 0.437 145 Y N 3.315 123.628 120.300 0.023 0.000 2.356 145 Y HA 0.473 5.023 4.550 -0.000 0.000 0.334 145 Y C 0.199 176.100 175.900 0.001 0.000 0.958 145 Y CA -0.865 57.247 58.100 0.020 0.000 1.196 145 Y CB 1.957 40.433 38.460 0.027 0.000 1.137 145 Y HN 0.402 nan 8.280 nan 0.000 0.485 146 V N 6.475 126.410 119.914 0.034 0.000 2.405 146 V HA 0.052 4.172 4.120 -0.000 0.000 0.264 146 V C 0.908 177.032 176.094 0.050 0.000 1.048 146 V CA 0.264 62.568 62.300 0.007 0.000 0.966 146 V CB 0.460 32.253 31.823 -0.051 0.000 1.015 146 V HN 0.838 nan 8.190 nan 0.000 0.477 147 L N 2.394 123.646 121.223 0.048 0.000 2.408 147 L HA 0.371 4.711 4.340 -0.000 0.000 0.215 147 L C 0.353 177.256 176.870 0.055 0.000 1.081 147 L CA 0.611 55.489 54.840 0.063 0.000 0.840 147 L CB 0.299 42.384 42.059 0.043 0.000 1.002 147 L HN 0.562 nan 8.230 nan 0.000 0.468 148 D N -1.073 119.349 120.400 0.036 0.000 2.736 148 D HA 0.166 4.806 4.640 -0.000 0.000 0.243 148 D C -1.509 174.824 176.300 0.055 0.000 1.304 148 D CA -0.441 53.591 54.000 0.054 0.000 0.934 148 D CB 1.212 42.028 40.800 0.026 0.000 1.382 148 D HN -0.097 nan 8.370 nan 0.000 0.571 149 Y N 2.261 122.565 120.300 0.007 0.000 2.595 149 Y HA 0.457 5.007 4.550 0.000 0.000 0.347 149 Y C 1.214 177.118 175.900 0.007 0.000 1.025 149 Y CA -0.068 58.035 58.100 0.006 0.000 1.295 149 Y CB 1.012 39.474 38.460 0.003 0.000 1.147 149 Y HN 0.553 nan 8.280 nan 0.000 0.515 150 G N 2.763 111.614 108.800 0.085 0.000 3.774 150 G HA2 0.444 4.404 3.960 -0.000 0.000 0.287 150 G HA3 0.444 4.404 3.960 -0.000 0.000 0.287 150 G C 0.212 175.159 174.900 0.078 0.000 1.030 150 G CA 0.055 45.213 45.100 0.095 0.000 0.824 150 G HN 1.053 nan 8.290 nan 0.000 0.518 151 G N 0.474 109.326 108.800 0.087 0.000 2.719 151 G HA2 0.178 4.138 3.960 -0.000 0.000 0.686 151 G HA3 0.178 4.138 3.960 -0.000 0.000 0.686 151 G C 0.029 174.911 174.900 -0.030 0.000 1.201 151 G CA 0.040 45.186 45.100 0.076 0.000 0.768 151 G HN 1.295 nan 8.290 nan 0.000 0.629 152 N N -0.828 117.864 118.700 -0.014 0.000 2.725 152 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 152 N C 1.512 176.975 175.510 -0.078 0.000 1.031 152 N CA 1.725 54.757 53.050 -0.030 0.000 0.720 152 N CB -0.969 37.505 38.487 -0.022 0.000 0.930 152 N HN 1.425 nan 8.380 nan 0.000 0.543 153 V N -0.081 119.723 119.914 -0.184 0.000 2.392 153 V HA -0.260 3.860 4.120 -0.000 0.000 0.249 153 V C 2.349 178.378 176.094 -0.108 0.000 1.059 153 V CA 1.938 64.089 62.300 -0.249 0.000 1.051 153 V CB -0.492 31.039 31.823 -0.487 0.000 0.658 153 V HN 0.575 nan 8.190 nan 0.000 0.455 154 L N 0.621 121.812 121.223 -0.054 0.000 1.989 154 L HA -0.219 4.121 4.340 -0.000 0.000 0.211 154 L C 2.096 178.974 176.870 0.014 0.000 1.071 154 L CA 2.328 57.160 54.840 -0.013 0.000 0.749 154 L CB -1.007 41.054 42.059 0.002 0.000 0.890 154 L HN 0.335 nan 8.230 nan 0.000 0.431 155 D N -0.152 120.276 120.400 0.045 0.000 2.144 155 D HA -0.146 4.494 4.640 -0.000 0.000 0.199 155 D C 2.202 178.538 176.300 0.060 0.000 0.984 155 D CA 1.510 55.567 54.000 0.095 0.000 0.834 155 D CB -0.338 40.587 40.800 0.208 0.000 0.955 155 D HN 0.525 nan 8.370 nan 0.000 0.465 156 A N 0.206 123.043 122.820 0.029 0.000 1.930 156 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 156 A C 2.475 180.053 177.584 -0.010 0.000 1.175 156 A CA 1.180 53.217 52.037 -0.001 0.000 0.627 156 A CB -0.913 18.066 19.000 -0.035 0.000 0.815 156 A HN 0.349 nan 8.150 nan 0.000 0.443 157 C N -1.054 118.239 119.300 -0.012 0.000 2.429 157 C HA -0.078 4.382 4.460 -0.000 0.000 0.277 157 C C 3.054 178.055 174.990 0.018 0.000 1.262 157 C CA 1.575 60.593 59.018 -0.000 0.000 1.733 157 C CB -1.456 26.281 27.740 -0.005 0.000 2.010 157 C HN 0.651 nan 8.230 nan 0.000 0.483 158 T N 1.560 116.128 114.554 0.024 0.000 2.746 158 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 158 T C 1.722 176.442 174.700 0.035 0.000 1.039 158 T CA 1.243 63.365 62.100 0.037 0.000 1.142 158 T CB -0.315 68.580 68.868 0.045 0.000 0.866 158 T HN 0.454 nan 8.240 nan 0.000 0.444 159 L N 0.799 122.032 121.223 0.018 0.000 2.017 159 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 159 L C 3.094 179.966 176.870 0.002 0.000 1.073 159 L CA 1.379 56.217 54.840 -0.002 0.000 0.745 159 L CB -0.755 41.284 42.059 -0.034 0.000 0.894 159 L HN 0.245 nan 8.230 nan 0.000 0.432 160 A N -0.571 122.248 122.820 -0.000 0.000 1.883 160 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 160 A C 2.506 180.113 177.584 0.038 0.000 1.186 160 A CA 2.284 54.327 52.037 0.009 0.000 0.624 160 A CB -0.761 18.244 19.000 0.007 0.000 0.822 160 A HN 0.397 nan 8.150 nan 0.000 0.444 161 S N -0.509 115.219 115.700 0.046 0.000 2.353 161 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 161 S C 1.939 176.585 174.600 0.076 0.000 1.035 161 S CA 1.566 59.802 58.200 0.059 0.000 1.025 161 S CB -0.647 62.585 63.200 0.054 0.000 0.902 161 S HN 0.350 nan 8.310 nan 0.000 0.440 162 V N 2.128 122.097 119.914 0.092 0.000 2.287 162 V HA -0.243 3.877 4.120 -0.000 0.000 0.248 162 V C 2.664 178.886 176.094 0.213 0.000 1.053 162 V CA 1.803 64.199 62.300 0.160 0.000 1.027 162 V CB -1.304 30.611 31.823 0.154 0.000 0.646 162 V HN 0.553 nan 8.190 nan 0.000 0.447 163 A N -0.020 122.874 122.820 0.123 0.000 1.883 163 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 163 A C 2.430 180.087 177.584 0.120 0.000 1.186 163 A CA 2.359 54.462 52.037 0.109 0.000 0.624 163 A CB -0.880 18.142 19.000 0.036 0.000 0.822 163 A HN 0.605 nan 8.150 nan 0.000 0.444 164 A N -0.455 122.418 122.820 0.087 0.000 1.902 164 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 164 A C 2.185 179.801 177.584 0.054 0.000 1.181 164 A CA 1.504 53.583 52.037 0.069 0.000 0.623 164 A CB -0.585 18.452 19.000 0.062 0.000 0.818 164 A HN 0.480 nan 8.150 nan 0.000 0.443 165 L N -2.400 118.853 121.223 0.051 0.000 2.046 165 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 165 L C 2.533 179.354 176.870 -0.081 0.000 1.077 165 L CA 1.477 56.297 54.840 -0.033 0.000 0.747 165 L CB -0.612 41.411 42.059 -0.061 0.000 0.896 165 L HN 0.458 nan 8.230 nan 0.000 0.432 166 Y N -0.481 119.806 120.300 -0.022 0.000 2.352 166 Y HA -0.208 4.342 4.550 -0.000 0.000 0.292 166 Y C 2.493 178.374 175.900 -0.032 0.000 1.136 166 Y CA 1.438 59.522 58.100 -0.026 0.000 1.227 166 Y CB -0.270 38.186 38.460 -0.007 0.000 0.991 166 Y HN 0.275 nan 8.280 nan 0.000 0.545 167 N N -0.286 118.480 118.700 0.110 0.000 2.463 167 N HA -0.064 4.676 4.740 -0.000 0.000 0.181 167 N C -0.244 175.259 175.510 -0.011 0.000 1.078 167 N CA 0.260 53.342 53.050 0.053 0.000 0.902 167 N CB 0.135 38.658 38.487 0.059 0.000 0.970 167 N HN 0.113 nan 8.380 nan 0.000 0.451 168 T N 1.767 116.290 114.554 -0.051 0.000 2.853 168 T HA 0.089 4.439 4.350 -0.000 0.000 0.298 168 T C -0.028 174.563 174.700 -0.181 0.000 0.978 168 T CA 0.294 62.328 62.100 -0.110 0.000 1.152 168 T CB 0.984 69.771 68.868 -0.134 0.000 0.914 168 T HN 0.020 nan 8.240 nan 0.000 0.539 169 K N 2.477 122.732 120.400 -0.241 0.000 2.183 169 K HA 0.500 4.820 4.320 -0.000 0.000 0.274 169 K C -0.598 175.632 176.600 -0.617 0.000 1.009 169 K CA -0.461 55.584 56.287 -0.403 0.000 0.888 169 K CB 1.213 33.438 32.500 -0.458 0.000 1.078 169 K HN 0.317 nan 8.250 nan 0.000 0.459 170 V N 4.449 124.024 119.914 -0.564 0.000 2.481 170 V HA 0.333 4.453 4.120 -0.000 0.000 0.286 170 V C -0.490 175.293 176.094 -0.518 0.000 1.042 170 V CA -0.780 61.171 62.300 -0.582 0.000 0.928 170 V CB 0.445 31.990 31.823 -0.463 0.000 0.986 170 V HN 0.575 nan 8.190 nan 0.000 0.462 171 Y N 1.558 121.804 120.300 -0.091 0.000 2.458 171 Y HA 0.610 5.160 4.550 -0.000 0.000 0.322 171 Y C 0.862 176.852 175.900 0.150 0.000 1.259 171 Y CA -0.643 57.487 58.100 0.049 0.000 1.302 171 Y CB 0.696 39.203 38.460 0.079 0.000 1.314 171 Y HN 0.611 nan 8.280 nan 0.000 0.509 172 K N 0.358 120.943 120.400 0.308 0.000 2.382 172 K HA 0.504 4.824 4.320 -0.000 0.000 0.275 172 K C -0.896 175.838 176.600 0.223 0.000 1.009 172 K CA -0.442 55.972 56.287 0.213 0.000 0.970 172 K CB -0.148 32.439 32.500 0.144 0.000 0.934 172 K HN 0.504 nan 8.250 nan 0.000 0.479 173 V N 1.897 121.913 119.914 0.170 0.000 2.328 173 V HA 0.538 4.658 4.120 -0.000 0.000 0.278 173 V C 0.586 176.710 176.094 0.050 0.000 1.021 173 V CA -0.628 61.733 62.300 0.102 0.000 0.838 173 V CB 0.622 32.478 31.823 0.055 0.000 0.999 173 V HN 0.984 nan 8.190 nan 0.000 0.447 174 E N 3.109 123.330 120.200 0.036 0.000 2.152 174 E HA 0.645 4.995 4.350 -0.000 0.000 0.285 174 E C 0.052 176.651 176.600 -0.002 0.000 1.043 174 E CA 0.214 56.625 56.400 0.019 0.000 0.839 174 E CB 1.165 30.877 29.700 0.020 0.000 1.069 174 E HN 1.023 nan 8.360 nan 0.000 0.399 181 S N 0.323 116.007 115.700 -0.027 0.000 2.536 181 S HA 0.820 5.290 4.470 -0.000 0.000 0.287 181 S C -0.670 173.939 174.600 0.015 0.000 1.101 181 S CA -0.294 57.902 58.200 -0.007 0.000 0.950 181 S CB 1.720 64.920 63.200 -0.000 0.000 1.056 181 S HN 1.524 nan 8.310 nan 0.000 0.481 182 V N 3.387 123.324 119.914 0.039 0.000 2.407 182 V HA 0.416 4.536 4.120 -0.000 0.000 0.278 182 V C 0.347 176.475 176.094 0.057 0.000 1.037 182 V CA -0.982 61.379 62.300 0.101 0.000 0.900 182 V CB 1.217 33.142 31.823 0.169 0.000 0.983 182 V HN 0.918 nan 8.190 nan 0.000 0.459 183 N N 4.184 122.933 118.700 0.082 0.000 2.558 183 N HA 0.212 4.952 4.740 -0.000 0.000 0.233 183 N C 0.665 176.173 175.510 -0.003 0.000 1.038 183 N CA -0.468 52.604 53.050 0.037 0.000 0.934 183 N CB 0.588 39.110 38.487 0.059 0.000 1.175 183 N HN 0.599 nan 8.380 nan 0.000 0.512 184 K N 1.609 121.905 120.400 -0.174 0.000 2.525 184 K HA -0.022 4.298 4.320 -0.000 0.000 0.192 184 K C 0.163 176.573 176.600 -0.318 0.000 1.029 184 K CA 0.410 56.359 56.287 -0.563 0.000 1.029 184 K CB 0.056 32.191 32.500 -0.609 0.000 0.814 184 K HN 0.602 nan 8.250 nan 0.000 0.503 185 N N -0.540 118.133 118.700 -0.045 0.000 2.235 185 N HA 0.008 4.748 4.740 -0.000 0.000 0.231 185 N C -0.510 175.069 175.510 0.114 0.000 1.177 185 N CA -0.040 53.041 53.050 0.051 0.000 0.874 185 N CB 0.347 38.842 38.487 0.013 0.000 1.097 185 N HN 0.025 nan 8.380 nan 0.000 0.518 186 E N 0.425 120.729 120.200 0.173 0.000 2.207 186 E HA 0.496 4.846 4.350 -0.000 0.000 0.250 186 E C -0.946 175.789 176.600 0.224 0.000 0.890 186 E CA -0.865 55.631 56.400 0.160 0.000 0.749 186 E CB 0.868 30.634 29.700 0.110 0.000 1.193 186 E HN 0.167 nan 8.360 nan 0.000 0.423 187 V N 3.453 123.447 119.914 0.134 0.000 2.470 187 V HA 0.063 4.183 4.120 -0.000 0.000 0.276 187 V C 1.301 177.374 176.094 -0.036 0.000 1.040 187 V CA 0.062 62.341 62.300 -0.034 0.000 1.008 187 V CB 1.139 32.901 31.823 -0.101 0.000 0.990 187 V HN 0.753 nan 8.190 nan 0.000 0.477 188 V N 4.309 124.186 119.914 -0.062 0.000 2.949 188 V HA 0.455 4.575 4.120 -0.000 0.000 0.245 188 V C 1.102 177.161 176.094 -0.057 0.000 1.086 188 V CA 1.632 63.918 62.300 -0.024 0.000 1.097 188 V CB 0.480 32.322 31.823 0.031 0.000 0.762 188 V HN 1.023 nan 8.190 nan 0.000 0.470 189 G N -0.921 107.808 108.800 -0.117 0.000 2.435 189 G HA2 0.364 4.324 3.960 -0.000 0.000 0.296 189 G HA3 0.364 4.324 3.960 -0.000 0.000 0.296 189 G C -1.538 173.261 174.900 -0.169 0.000 1.240 189 G CA -0.635 44.396 45.100 -0.115 0.000 0.872 189 G HN 0.018 nan 8.290 nan 0.000 0.480 190 K N -0.801 119.509 120.400 -0.151 0.000 2.346 190 K HA 0.643 4.963 4.320 -0.000 0.000 0.238 190 K C -1.029 175.445 176.600 -0.208 0.000 1.039 190 K CA -0.952 55.229 56.287 -0.177 0.000 0.861 190 K CB 2.014 34.436 32.500 -0.129 0.000 1.278 190 K HN 0.192 nan 8.250 nan 0.000 0.460 191 L N 2.955 124.033 121.223 -0.242 0.000 2.426 191 L HA 0.135 4.475 4.340 -0.000 0.000 0.271 191 L C -1.942 174.788 176.870 -0.234 0.000 1.169 191 L CA -1.669 53.018 54.840 -0.256 0.000 0.836 191 L CB -0.195 41.699 42.059 -0.276 0.000 1.112 191 L HN 0.404 nan 8.230 nan 0.000 0.465 192 P HA 0.111 nan 4.420 nan 0.000 0.249 192 P C -0.866 176.308 177.300 -0.211 0.000 1.737 192 P CA 0.062 63.063 63.100 -0.164 0.000 1.128 192 P CB -0.215 31.416 31.700 -0.115 0.000 1.942 193 L N 3.042 124.101 121.223 -0.272 0.000 2.282 193 L HA 0.323 4.663 4.340 -0.000 0.000 0.288 193 L C 1.597 178.315 176.870 -0.254 0.000 1.033 193 L CA -0.570 54.066 54.840 -0.340 0.000 0.807 193 L CB 1.011 42.669 42.059 -0.668 0.000 1.209 193 L HN 0.033 nan 8.230 nan 0.000 0.423 194 N N 1.871 120.355 118.700 -0.360 0.000 2.290 194 N HA -0.004 4.736 4.740 -0.000 0.000 0.179 194 N C -0.805 174.502 175.510 -0.338 0.000 1.016 194 N CA 0.963 53.719 53.050 -0.490 0.000 0.871 194 N CB 0.290 38.218 38.487 -0.932 0.000 0.987 194 N HN 0.552 nan 8.380 nan 0.000 0.431 195 Y N -2.919 117.464 120.300 0.138 0.000 2.687 195 Y HA 0.480 5.030 4.550 -0.000 0.000 0.338 195 Y C -2.967 173.090 175.900 0.260 0.000 1.189 195 Y CA -2.533 55.680 58.100 0.189 0.000 1.097 195 Y CB -0.028 38.491 38.460 0.098 0.000 1.342 195 Y HN -0.206 nan 8.280 nan 0.000 0.461 196 P HA 0.419 nan 4.420 nan 0.000 0.275 196 P C -0.925 176.534 177.300 0.264 0.000 1.266 196 P CA -0.238 63.045 63.100 0.304 0.000 0.793 196 P CB 2.091 33.819 31.700 0.046 0.000 1.074 197 V N -0.002 120.024 119.914 0.188 0.000 2.925 197 V HA 0.417 4.537 4.120 -0.000 0.000 0.311 197 V C -0.132 176.022 176.094 0.100 0.000 1.104 197 V CA -0.723 61.663 62.300 0.143 0.000 0.954 197 V CB 2.485 34.404 31.823 0.159 0.000 1.022 197 V HN 0.508 nan 8.190 nan 0.000 0.427 198 V N 0.989 120.966 119.914 0.104 0.000 2.823 198 V HA 0.816 4.936 4.120 -0.000 0.000 0.312 198 V C -0.404 175.773 176.094 0.138 0.000 1.072 198 V CA -0.458 61.899 62.300 0.095 0.000 0.937 198 V CB 2.039 33.897 31.823 0.059 0.000 1.013 198 V HN 0.778 nan 8.190 nan 0.000 0.430 199 T N 4.729 119.356 114.554 0.122 0.000 2.779 199 T HA 0.744 5.094 4.350 -0.000 0.000 0.280 199 T C -0.629 174.201 174.700 0.216 0.000 0.987 199 T CA 0.033 62.218 62.100 0.143 0.000 0.966 199 T CB 1.077 69.995 68.868 0.083 0.000 0.933 199 T HN 0.579 nan 8.240 nan 0.000 0.442 200 I N 2.720 123.470 120.570 0.299 0.000 2.362 200 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 200 I C 0.194 176.492 176.117 0.302 0.000 0.994 200 I CA -0.072 61.448 61.300 0.367 0.000 1.158 200 I CB 1.789 40.038 38.000 0.415 0.000 1.315 200 I HN 0.496 nan 8.210 nan 0.000 0.451 201 S N 5.172 120.996 115.700 0.206 0.000 2.438 201 S HA 0.587 5.057 4.470 -0.000 0.000 0.293 201 S C -0.304 174.352 174.600 0.092 0.000 1.141 201 S CA -0.612 57.661 58.200 0.121 0.000 1.080 201 S CB 1.190 64.425 63.200 0.058 0.000 0.978 201 S HN 0.282 nan 8.310 nan 0.000 0.479 202 V N 3.082 123.076 119.914 0.134 0.000 2.384 202 V HA 0.677 4.797 4.120 -0.000 0.000 0.287 202 V C 0.267 176.406 176.094 0.075 0.000 1.020 202 V CA -0.757 61.605 62.300 0.103 0.000 0.850 202 V CB 1.192 33.115 31.823 0.168 0.000 0.987 202 V HN 0.954 nan 8.190 nan 0.000 0.436 203 A N 4.326 127.172 122.820 0.043 0.000 2.306 203 A HA 0.794 5.114 4.320 -0.000 0.000 0.314 203 A C -0.206 177.419 177.584 0.069 0.000 1.164 203 A CA -0.658 51.412 52.037 0.055 0.000 0.822 203 A CB 1.006 20.040 19.000 0.056 0.000 1.130 203 A HN 0.765 nan 8.150 nan 0.000 0.496 204 K N 2.030 122.478 120.400 0.080 0.000 2.334 204 K HA 0.520 4.840 4.320 -0.000 0.000 0.265 204 K C -1.593 175.081 176.600 0.123 0.000 1.039 204 K CA -0.065 56.275 56.287 0.090 0.000 0.920 204 K CB 0.723 33.263 32.500 0.066 0.000 1.160 204 K HN 0.328 nan 8.250 nan 0.000 0.451 205 V N 5.085 125.116 119.914 0.196 0.000 2.409 205 V HA 0.264 4.384 4.120 -0.000 0.000 0.291 205 V C 0.440 176.714 176.094 0.299 0.000 1.020 205 V CA -0.501 61.956 62.300 0.262 0.000 0.848 205 V CB 0.799 32.882 31.823 0.432 0.000 0.990 205 V HN 1.102 nan 8.190 nan 0.000 0.430 206 D N 3.556 124.069 120.400 0.188 0.000 3.771 206 D HA -0.298 4.342 4.640 -0.000 0.000 0.145 206 D C 1.325 177.656 176.300 0.050 0.000 0.892 206 D CA 2.342 56.429 54.000 0.145 0.000 1.080 206 D CB -0.186 40.767 40.800 0.256 0.000 0.498 206 D HN 0.804 nan 8.370 nan 0.000 0.499 207 K N -0.080 120.256 120.400 -0.106 0.000 2.493 207 K HA 0.223 4.543 4.320 -0.000 0.000 0.207 207 K C -0.437 175.874 176.600 -0.482 0.000 1.033 207 K CA -0.185 55.909 56.287 -0.321 0.000 1.161 207 K CB 0.155 32.410 32.500 -0.408 0.000 0.873 207 K HN 0.363 nan 8.250 nan 0.000 0.491 208 Y N 0.755 121.102 120.300 0.077 0.000 2.509 208 Y HA 0.462 5.012 4.550 -0.000 0.000 0.341 208 Y C -0.237 175.656 175.900 -0.011 0.000 1.038 208 Y CA -1.299 56.818 58.100 0.028 0.000 1.089 208 Y CB 1.654 40.142 38.460 0.045 0.000 1.241 208 Y HN -0.144 nan 8.280 nan 0.000 0.468 209 L N 2.752 124.030 121.223 0.091 0.000 2.322 209 L HA 0.739 5.079 4.340 -0.000 0.000 0.281 209 L C -1.035 175.796 176.870 -0.065 0.000 1.014 209 L CA -0.934 53.920 54.840 0.024 0.000 0.815 209 L CB 1.642 43.715 42.059 0.024 0.000 1.247 209 L HN 0.346 nan 8.230 nan 0.000 0.421 210 V N 3.684 123.548 119.914 -0.083 0.000 2.638 210 V HA 0.386 4.506 4.120 -0.000 0.000 0.306 210 V C -0.229 175.801 176.094 -0.108 0.000 1.052 210 V CA -0.619 61.579 62.300 -0.170 0.000 0.885 210 V CB 2.770 34.432 31.823 -0.268 0.000 0.999 210 V HN 0.396 nan 8.190 nan 0.000 0.424 211 V N 4.065 123.896 119.914 -0.138 0.000 2.546 211 V HA 0.346 4.466 4.120 -0.000 0.000 0.284 211 V C 0.334 176.245 176.094 -0.306 0.000 1.050 211 V CA -0.000 62.197 62.300 -0.172 0.000 0.981 211 V CB 1.279 33.015 31.823 -0.146 0.000 0.990 211 V HN 1.140 nan 8.190 nan 0.000 0.474 212 D N 3.934 124.101 120.400 -0.389 0.000 3.082 212 D HA -0.119 4.521 4.640 -0.000 0.000 0.234 212 D C -2.317 173.858 176.300 -0.207 0.000 1.159 212 D CA -0.067 53.663 54.000 -0.451 0.000 0.875 212 D CB -0.073 40.140 40.800 -0.979 0.000 0.946 212 D HN 0.387 nan 8.370 nan 0.000 0.411 213 P HA 0.136 nan 4.420 nan 0.000 0.271 213 P C 0.060 177.361 177.300 0.002 0.000 1.220 213 P CA -0.122 62.967 63.100 -0.018 0.000 0.768 213 P CB 0.767 32.480 31.700 0.022 0.000 0.848 214 D N 2.768 123.183 120.400 0.026 0.000 2.440 214 D HA 0.010 4.650 4.640 -0.000 0.000 0.269 214 D C 1.304 177.641 176.300 0.063 0.000 1.249 214 D CA -0.537 53.486 54.000 0.038 0.000 1.055 214 D CB -0.182 40.640 40.800 0.036 0.000 1.104 214 D HN 0.059 nan 8.370 nan 0.000 0.561 215 L N -0.013 121.253 121.223 0.071 0.000 1.989 215 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 215 L C 1.605 178.511 176.870 0.060 0.000 1.071 215 L CA 1.995 56.887 54.840 0.087 0.000 0.749 215 L CB -0.975 41.136 42.059 0.086 0.000 0.890 215 L HN 0.367 nan 8.230 nan 0.000 0.431 216 D N -0.530 119.895 120.400 0.043 0.000 2.104 216 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 216 D C 2.138 178.459 176.300 0.034 0.000 0.994 216 D CA 1.396 55.411 54.000 0.025 0.000 0.830 216 D CB 0.016 40.821 40.800 0.009 0.000 0.959 216 D HN 0.480 nan 8.370 nan 0.000 0.452 217 E N 0.515 120.753 120.200 0.063 0.000 2.077 217 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 217 E C 2.010 178.663 176.600 0.088 0.000 0.989 217 E CA 0.732 57.193 56.400 0.102 0.000 0.800 217 E CB -0.004 29.789 29.700 0.154 0.000 0.746 217 E HN 0.376 nan 8.360 nan 0.000 0.452 218 E N 0.189 120.434 120.200 0.075 0.000 2.150 218 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 218 E C 2.129 178.762 176.600 0.054 0.000 0.985 218 E CA 1.232 57.675 56.400 0.071 0.000 0.814 218 E CB 0.036 29.790 29.700 0.090 0.000 0.752 218 E HN 0.205 nan 8.360 nan 0.000 0.466 219 S N 0.622 116.346 115.700 0.041 0.000 2.489 219 S HA -0.067 4.403 4.470 -0.000 0.000 0.228 219 S C 1.940 176.551 174.600 0.018 0.000 0.995 219 S CA 0.584 58.796 58.200 0.021 0.000 0.934 219 S CB -0.411 62.794 63.200 0.007 0.000 0.771 219 S HN 0.420 nan 8.310 nan 0.000 0.522 220 I N -0.886 119.699 120.570 0.026 0.000 4.057 220 I HA 0.387 4.557 4.170 -0.000 0.000 0.334 220 I C 0.804 176.950 176.117 0.047 0.000 1.308 220 I CA -0.779 60.534 61.300 0.022 0.000 1.125 220 I CB -0.137 37.861 38.000 -0.003 0.000 1.034 220 I HN 0.229 nan 8.210 nan 0.000 0.401 221 M N 0.738 120.377 119.600 0.065 0.000 2.248 221 M HA 0.229 4.709 4.480 -0.000 0.000 0.337 221 M C 0.072 176.407 176.300 0.058 0.000 1.121 221 M CA 0.378 55.726 55.300 0.081 0.000 1.155 221 M CB 0.687 33.337 32.600 0.084 0.000 1.514 221 M HN -0.090 nan 8.290 nan 0.000 0.452 222 D N 2.128 122.565 120.400 0.061 0.000 2.097 222 D HA 0.198 4.838 4.640 -0.000 0.000 0.197 222 D C 0.447 176.768 176.300 0.035 0.000 0.984 222 D CA 1.762 55.788 54.000 0.043 0.000 0.826 222 D CB 0.087 40.913 40.800 0.042 0.000 0.973 222 D HN 0.760 nan 8.370 nan 0.000 0.460 223 A N -0.807 122.037 122.820 0.040 0.000 2.566 223 A HA 0.553 4.873 4.320 -0.000 0.000 0.290 223 A C -1.392 176.214 177.584 0.035 0.000 1.071 223 A CA -0.842 51.213 52.037 0.030 0.000 0.658 223 A CB 1.351 20.363 19.000 0.021 0.000 1.285 223 A HN 0.058 nan 8.150 nan 0.000 0.427 224 K N -0.001 120.412 120.400 0.022 0.000 2.444 224 K HA 0.892 5.212 4.320 -0.000 0.000 0.252 224 K C -1.433 175.160 176.600 -0.012 0.000 0.993 224 K CA -0.672 55.628 56.287 0.022 0.000 0.847 224 K CB 2.305 34.821 32.500 0.027 0.000 1.340 224 K HN 0.944 nan 8.250 nan 0.000 0.446 225 I N 0.964 121.524 120.570 -0.017 0.000 2.569 225 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 225 I C -1.599 174.403 176.117 -0.193 0.000 1.088 225 I CA -0.395 60.819 61.300 -0.143 0.000 1.047 225 I CB 2.382 40.294 38.000 -0.146 0.000 1.237 225 I HN 0.776 nan 8.210 nan 0.000 0.421 226 S N 6.992 122.498 115.700 -0.322 0.000 2.456 226 S HA 0.610 5.080 4.470 -0.000 0.000 0.316 226 S C -0.936 173.431 174.600 -0.388 0.000 1.089 226 S CA -0.327 57.757 58.200 -0.192 0.000 1.101 226 S CB 0.768 63.917 63.200 -0.085 0.000 0.995 226 S HN 0.373 nan 8.310 nan 0.000 0.468 227 F N 1.373 121.318 119.950 -0.008 0.000 2.469 227 F HA 0.490 5.017 4.527 -0.000 0.000 0.332 227 F C 0.807 176.464 175.800 -0.238 0.000 1.103 227 F CA -0.581 57.324 58.000 -0.158 0.000 0.979 227 F CB 1.654 40.571 39.000 -0.139 0.000 1.137 227 F HN 0.333 nan 8.300 nan 0.000 0.463 228 S N 2.512 118.084 115.700 -0.213 0.000 2.451 228 S HA 0.620 5.090 4.470 -0.000 0.000 0.301 228 S C -1.354 173.030 174.600 -0.359 0.000 1.116 228 S CA -0.562 57.540 58.200 -0.163 0.000 1.093 228 S CB 0.557 63.716 63.200 -0.069 0.000 1.017 228 S HN 0.419 nan 8.310 nan 0.000 0.482 229 Y N 0.813 121.147 120.300 0.057 0.000 2.462 229 Y HA 0.443 4.993 4.550 -0.000 0.000 0.346 229 Y C 1.003 176.883 175.900 -0.034 0.000 0.976 229 Y CA -0.979 57.128 58.100 0.011 0.000 1.044 229 Y CB 1.571 40.032 38.460 0.001 0.000 1.230 229 Y HN 0.630 nan 8.280 nan 0.000 0.455 230 T N -1.347 113.239 114.554 0.053 0.000 2.847 230 T HA 0.261 4.611 4.350 -0.000 0.000 0.279 230 T C -2.158 172.468 174.700 -0.123 0.000 0.984 230 T CA -2.131 59.875 62.100 -0.157 0.000 0.988 230 T CB 1.457 70.057 68.868 -0.446 0.000 1.040 230 T HN 0.311 nan 8.240 nan 0.000 0.528 231 P HA -0.040 nan 4.420 nan 0.000 0.219 231 P C 0.874 178.111 177.300 -0.105 0.000 1.146 231 P CA 0.836 63.867 63.100 -0.114 0.000 0.808 231 P CB -0.019 31.628 31.700 -0.090 0.000 0.779 232 D N -1.582 118.735 120.400 -0.138 0.000 2.363 232 D HA -0.023 4.617 4.640 -0.000 0.000 0.226 232 D C 0.421 176.693 176.300 -0.046 0.000 1.020 232 D CA 0.196 54.146 54.000 -0.083 0.000 0.892 232 D CB -0.391 40.360 40.800 -0.081 0.000 0.900 232 D HN -0.223 nan 8.370 nan 0.000 0.531 233 L N -0.573 120.637 121.223 -0.023 0.000 3.898 233 L HA -0.247 4.093 4.340 -0.000 0.000 0.407 233 L C 0.249 177.209 176.870 0.149 0.000 1.207 233 L CA 0.607 55.475 54.840 0.046 0.000 0.931 233 L CB -2.022 39.997 42.059 -0.068 0.000 2.014 233 L HN 0.102 nan 8.230 nan 0.000 0.858 234 K N 0.199 120.659 120.400 0.100 0.000 2.249 234 K HA 0.538 4.858 4.320 -0.000 0.000 0.280 234 K C 0.466 177.120 176.600 0.090 0.000 1.033 234 K CA -0.618 55.717 56.287 0.080 0.000 0.946 234 K CB 0.630 33.138 32.500 0.012 0.000 1.005 234 K HN 0.243 nan 8.250 nan 0.000 0.469 235 I N 3.890 124.480 120.570 0.034 0.000 2.474 235 I HA 0.017 4.187 4.170 -0.000 0.000 0.287 235 I C 0.625 176.701 176.117 -0.069 0.000 1.048 235 I CA -0.163 61.070 61.300 -0.113 0.000 1.383 235 I CB 1.327 39.292 38.000 -0.058 0.000 1.412 235 I HN 0.441 nan 8.210 nan 0.000 0.531 236 V N 4.091 123.942 119.914 -0.105 0.000 3.509 236 V HA 0.408 4.527 4.120 -0.000 0.000 0.286 236 V C 0.198 176.262 176.094 -0.050 0.000 1.618 236 V CA 0.366 62.637 62.300 -0.048 0.000 1.088 236 V CB 1.041 32.850 31.823 -0.023 0.000 0.909 236 V HN 0.957 nan 8.190 nan 0.000 0.429 237 G N 0.404 109.151 108.800 -0.087 0.000 2.596 237 G HA2 0.581 4.541 3.960 -0.000 0.000 0.296 237 G HA3 0.581 4.541 3.960 -0.000 0.000 0.296 237 G C -1.756 173.065 174.900 -0.132 0.000 1.513 237 G CA -0.407 44.643 45.100 -0.083 0.000 0.851 237 G HN 0.037 nan 8.290 nan 0.000 0.548 238 I N 0.327 120.807 120.570 -0.149 0.000 2.619 238 I HA 0.570 4.740 4.170 -0.000 0.000 0.292 238 I C -0.751 175.231 176.117 -0.224 0.000 1.100 238 I CA -0.851 60.284 61.300 -0.276 0.000 1.043 238 I CB 2.709 40.539 38.000 -0.282 0.000 1.239 238 I HN 0.473 nan 8.210 nan 0.000 0.420 239 Q N 5.628 125.265 119.800 -0.271 0.000 2.309 239 Q HA 0.301 4.641 4.340 -0.000 0.000 0.254 239 Q C -1.189 174.701 176.000 -0.183 0.000 0.938 239 Q CA -0.638 55.060 55.803 -0.174 0.000 0.789 239 Q CB 1.776 30.446 28.738 -0.113 0.000 1.313 239 Q HN 0.515 nan 8.270 nan 0.000 0.438 240 K N 1.834 122.147 120.400 -0.144 0.000 2.202 240 K HA 0.598 4.918 4.320 -0.000 0.000 0.264 240 K C -0.978 175.586 176.600 -0.060 0.000 1.010 240 K CA -0.032 56.194 56.287 -0.102 0.000 0.940 240 K CB 1.017 33.474 32.500 -0.072 0.000 0.983 240 K HN 0.568 nan 8.250 nan 0.000 0.475 241 S N 0.756 116.434 115.700 -0.037 0.000 2.533 241 S HA 0.718 5.188 4.470 -0.000 0.000 0.271 241 S C -1.348 173.252 174.600 -0.000 0.000 1.143 241 S CA 0.281 58.471 58.200 -0.016 0.000 0.891 241 S CB 1.465 64.659 63.200 -0.011 0.000 1.105 241 S HN 1.111 nan 8.310 nan 0.000 0.468 242 G N 2.886 111.689 108.800 0.005 0.000 2.515 242 G HA2 -0.019 3.941 3.960 -0.000 0.000 0.686 242 G HA3 -0.019 3.941 3.960 -0.000 0.000 0.686 242 G C -0.183 174.722 174.900 0.008 0.000 1.274 242 G CA -0.069 45.038 45.100 0.012 0.000 0.874 242 G HN 0.880 nan 8.290 nan 0.000 0.631 243 K N -0.093 120.312 120.400 0.009 0.000 2.444 243 K HA 0.362 4.682 4.320 -0.000 0.000 0.193 243 K C 1.001 177.606 176.600 0.008 0.000 1.024 243 K CA 0.638 56.929 56.287 0.006 0.000 1.077 243 K CB 0.654 33.157 32.500 0.005 0.000 0.833 243 K HN 1.026 nan 8.250 nan 0.000 0.517 244 G N 0.795 109.602 108.800 0.011 0.000 2.601 244 G HA2 0.392 4.352 3.960 -0.000 0.000 0.317 244 G HA3 0.392 4.352 3.960 -0.000 0.000 0.317 244 G C -0.844 174.063 174.900 0.012 0.000 1.246 244 G CA -0.662 44.446 45.100 0.013 0.000 1.012 244 G HN 0.260 nan 8.290 nan 0.000 0.494 245 S N -1.581 114.127 115.700 0.012 0.000 2.766 245 S HA 0.837 5.307 4.470 -0.000 0.000 0.307 245 S C -0.382 174.228 174.600 0.017 0.000 1.121 245 S CA -0.712 57.495 58.200 0.012 0.000 0.980 245 S CB 1.874 65.079 63.200 0.009 0.000 1.159 245 S HN 0.619 nan 8.310 nan 0.000 0.546 246 M N 1.957 121.567 119.600 0.017 0.000 2.371 246 M HA 0.372 4.852 4.480 -0.000 0.000 0.287 246 M C -0.525 175.788 176.300 0.022 0.000 1.149 246 M CA -0.401 54.913 55.300 0.024 0.000 0.929 246 M CB 2.447 35.065 32.600 0.031 0.000 1.683 246 M HN 1.074 nan 8.290 nan 0.000 0.470 247 S N 2.796 118.508 115.700 0.020 0.000 2.624 247 S HA 0.365 4.835 4.470 -0.000 0.000 0.263 247 S C 1.052 175.667 174.600 0.025 0.000 1.287 247 S CA -0.701 57.509 58.200 0.017 0.000 0.990 247 S CB 0.639 63.844 63.200 0.008 0.000 0.950 247 S HN 0.789 nan 8.310 nan 0.000 0.561 248 L N 0.790 122.026 121.223 0.021 0.000 1.990 248 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 248 L C 3.060 179.947 176.870 0.029 0.000 1.072 248 L CA 1.879 56.734 54.840 0.026 0.000 0.755 248 L CB -0.865 41.205 42.059 0.019 0.000 0.889 248 L HN 0.766 nan 8.230 nan 0.000 0.432 249 Q N -0.411 119.400 119.800 0.018 0.000 2.124 249 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 249 Q C 1.882 177.894 176.000 0.020 0.000 0.977 249 Q CA 1.389 57.200 55.803 0.014 0.000 0.850 249 Q CB -0.163 28.576 28.738 0.003 0.000 0.901 249 Q HN 0.492 nan 8.270 nan 0.000 0.429 250 D N 0.771 121.186 120.400 0.025 0.000 2.104 250 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 250 D C 1.855 178.197 176.300 0.069 0.000 0.994 250 D CA 1.078 55.100 54.000 0.037 0.000 0.830 250 D CB -0.132 40.690 40.800 0.037 0.000 0.959 250 D HN 0.259 nan 8.370 nan 0.000 0.452 251 I N 0.860 121.483 120.570 0.088 0.000 2.252 251 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 251 I C 2.248 178.443 176.117 0.130 0.000 1.102 251 I CA 0.897 62.291 61.300 0.157 0.000 1.385 251 I CB -0.178 37.910 38.000 0.147 0.000 1.064 251 I HN -0.073 nan 8.210 nan 0.000 0.414 252 D N 0.950 121.390 120.400 0.067 0.000 2.103 252 D HA -0.257 4.383 4.640 -0.000 0.000 0.190 252 D C 2.165 178.458 176.300 -0.013 0.000 0.997 252 D CA 1.822 55.836 54.000 0.024 0.000 0.833 252 D CB -0.094 40.715 40.800 0.015 0.000 0.961 252 D HN 0.349 nan 8.370 nan 0.000 0.447 253 Q N -0.332 119.467 119.800 -0.002 0.000 2.124 253 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 253 Q C 2.237 178.218 176.000 -0.031 0.000 0.977 253 Q CA 1.445 57.237 55.803 -0.018 0.000 0.850 253 Q CB -0.158 28.577 28.738 -0.005 0.000 0.901 253 Q HN 0.339 nan 8.270 nan 0.000 0.429 254 A N 1.306 124.133 122.820 0.012 0.000 1.908 254 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 254 A C 1.924 179.407 177.584 -0.169 0.000 1.181 254 A CA 1.958 54.024 52.037 0.048 0.000 0.627 254 A CB -0.556 18.590 19.000 0.243 0.000 0.818 254 A HN 0.468 nan 8.150 nan 0.000 0.445 255 E N 0.484 120.425 120.200 -0.433 0.000 2.107 255 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 255 E C 1.596 177.968 176.600 -0.380 0.000 0.982 255 E CA 1.573 57.434 56.400 -0.898 0.000 0.809 255 E CB -0.512 28.576 29.700 -1.020 0.000 0.756 255 E HN 0.486 nan 8.360 nan 0.000 0.459 256 N N 0.223 118.795 118.700 -0.213 0.000 2.036 256 N HA -0.146 4.594 4.740 -0.000 0.000 0.195 256 N C 1.737 177.167 175.510 -0.134 0.000 1.037 256 N CA 2.321 55.286 53.050 -0.141 0.000 0.855 256 N CB -0.878 37.555 38.487 -0.089 0.000 1.033 256 N HN 0.345 nan 8.380 nan 0.000 0.423 257 T N 1.185 115.675 114.554 -0.107 0.000 2.708 257 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 257 T C 2.006 176.668 174.700 -0.064 0.000 1.037 257 T CA 1.431 63.491 62.100 -0.067 0.000 1.146 257 T CB -0.452 68.397 68.868 -0.033 0.000 0.865 257 T HN 0.357 nan 8.240 nan 0.000 0.435 258 A N 1.777 124.554 122.820 -0.071 0.000 1.883 258 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 258 A C 2.305 179.809 177.584 -0.134 0.000 1.186 258 A CA 2.118 54.167 52.037 0.020 0.000 0.624 258 A CB -0.654 18.410 19.000 0.107 0.000 0.822 258 A HN 0.444 nan 8.150 nan 0.000 0.444 259 R N 0.088 120.393 120.500 -0.325 0.000 2.092 259 R HA -0.123 4.217 4.340 -0.000 0.000 0.231 259 R C 2.451 178.513 176.300 -0.396 0.000 1.119 259 R CA 1.963 57.661 56.100 -0.669 0.000 0.970 259 R CB -0.298 29.701 30.300 -0.501 0.000 0.864 259 R HN 0.650 nan 8.270 nan 0.000 0.440 260 S N -1.159 114.409 115.700 -0.221 0.000 2.428 260 S HA -0.068 4.402 4.470 -0.000 0.000 0.230 260 S C 1.736 176.270 174.600 -0.110 0.000 1.014 260 S CA 1.389 59.500 58.200 -0.148 0.000 0.957 260 S CB -0.157 62.984 63.200 -0.099 0.000 0.784 260 S HN 0.331 nan 8.310 nan 0.000 0.499 261 T N 2.518 117.026 114.554 -0.078 0.000 2.821 261 T HA 0.161 4.511 4.350 -0.000 0.000 0.267 261 T C 2.223 176.892 174.700 -0.052 0.000 1.046 261 T CA 1.178 63.277 62.100 -0.002 0.000 1.139 261 T CB -0.798 68.141 68.868 0.119 0.000 0.871 261 T HN 0.627 nan 8.240 nan 0.000 0.454 262 A N 1.320 124.060 122.820 -0.134 0.000 1.948 262 A HA -0.115 4.205 4.320 -0.000 0.000 0.220 262 A C 2.553 180.050 177.584 -0.145 0.000 1.177 262 A CA 1.691 53.632 52.037 -0.161 0.000 0.636 262 A CB -1.119 17.653 19.000 -0.380 0.000 0.815 262 A HN 0.385 nan 8.150 nan 0.000 0.449 263 V N -0.045 119.775 119.914 -0.155 0.000 2.295 263 V HA -0.309 3.811 4.120 -0.000 0.000 0.246 263 V C 2.405 178.445 176.094 -0.090 0.000 1.049 263 V CA 2.460 64.690 62.300 -0.117 0.000 1.024 263 V CB -0.845 30.913 31.823 -0.109 0.000 0.648 263 V HN 0.566 nan 8.190 nan 0.000 0.447 264 K N -0.120 120.232 120.400 -0.081 0.000 2.057 264 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 264 K C 2.107 178.651 176.600 -0.094 0.000 1.049 264 K CA 1.441 57.687 56.287 -0.069 0.000 0.931 264 K CB -0.436 32.038 32.500 -0.043 0.000 0.714 264 K HN 0.253 nan 8.250 nan 0.000 0.440 265 L N 1.238 122.378 121.223 -0.138 0.000 2.093 265 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 265 L C 1.839 178.631 176.870 -0.129 0.000 1.085 265 L CA 1.418 56.135 54.840 -0.205 0.000 0.755 265 L CB -0.248 41.596 42.059 -0.359 0.000 0.904 265 L HN 0.137 nan 8.230 nan 0.000 0.435 266 L N -0.873 120.291 121.223 -0.097 0.000 2.046 266 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 266 L C 2.566 179.397 176.870 -0.066 0.000 1.077 266 L CA 0.956 55.754 54.840 -0.069 0.000 0.747 266 L CB -0.574 41.450 42.059 -0.058 0.000 0.896 266 L HN 0.234 nan 8.230 nan 0.000 0.432 267 E N -0.136 120.023 120.200 -0.068 0.000 2.110 267 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 267 E C 2.032 178.594 176.600 -0.063 0.000 0.988 267 E CA 0.989 57.351 56.400 -0.063 0.000 0.804 267 E CB 0.008 29.672 29.700 -0.059 0.000 0.745 267 E HN 0.482 nan 8.360 nan 0.000 0.458 268 E N -0.097 120.071 120.200 -0.054 0.000 2.051 268 E HA -0.122 4.228 4.350 -0.000 0.000 0.189 268 E C 2.096 178.727 176.600 0.051 0.000 0.979 268 E CA 0.271 56.655 56.400 -0.027 0.000 0.803 268 E CB -0.015 29.680 29.700 -0.008 0.000 0.761 268 E HN 0.044 nan 8.360 nan 0.000 0.451 269 L N 1.889 123.131 121.223 0.032 0.000 2.013 269 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 269 L C 1.922 178.791 176.870 -0.003 0.000 1.073 269 L CA 1.942 56.807 54.840 0.041 0.000 0.753 269 L CB -0.274 41.764 42.059 -0.036 0.000 0.890 269 L HN -0.051 nan 8.230 nan 0.000 0.432 270 K N -0.657 119.705 120.400 -0.063 0.000 2.057 270 K HA -0.205 4.115 4.320 -0.000 0.000 0.207 270 K C 2.183 178.730 176.600 -0.088 0.000 1.049 270 K CA 1.663 57.888 56.287 -0.103 0.000 0.931 270 K CB -0.178 32.265 32.500 -0.096 0.000 0.714 270 K HN 0.297 nan 8.250 nan 0.000 0.440 271 K N 0.054 120.395 120.400 -0.099 0.000 2.044 271 K HA -0.197 4.123 4.320 -0.000 0.000 0.210 271 K C 1.988 178.488 176.600 -0.166 0.000 1.049 271 K CA 1.787 57.982 56.287 -0.153 0.000 0.927 271 K CB -0.190 32.176 32.500 -0.223 0.000 0.713 271 K HN 0.295 nan 8.250 nan 0.000 0.443 272 H N -0.046 118.989 119.070 -0.058 0.000 2.387 272 H HA -0.048 4.508 4.556 -0.000 0.000 0.299 272 H C 1.641 176.939 175.328 -0.051 0.000 1.090 272 H CA 1.222 57.242 56.048 -0.046 0.000 1.332 272 H CB 0.090 29.825 29.762 -0.044 0.000 1.386 272 H HN 0.072 nan 8.280 nan 0.000 0.516 273 L N -0.803 120.436 121.223 0.027 0.000 2.554 273 L HA 0.148 4.488 4.340 -0.000 0.000 0.226 273 L C 1.116 177.961 176.870 -0.042 0.000 1.137 273 L CA 0.397 55.214 54.840 -0.039 0.000 0.863 273 L CB 0.067 42.013 42.059 -0.188 0.000 0.985 273 L HN 0.489 nan 8.230 nan 0.000 0.451 274 G N 1.352 110.126 108.800 -0.043 0.000 2.256 274 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.272 274 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.272 274 G C 0.387 175.257 174.900 -0.050 0.000 1.076 274 G CA 0.214 45.291 45.100 -0.038 0.000 0.882 274 G HN 0.284 nan 8.290 nan 0.000 0.497 275 I N 0.000 120.522 120.570 -0.080 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.241 61.300 -0.099 0.000 1.566 275 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494