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 2fkc_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNLVELGSKT AKDGFKNEKD IADRFENWKE NSEAQDWLVT MGHNLDEIKS DATA SEQUENCE VKAVVLSGYK SDINVQVLVF YKDALDIHNI QVKLVSNKRG FNQIDKHWLA DATA SEQUENCE HYQEMWKFDD NLLRILRHFT GELPPYHSNT KDKRRMFMTE FSQEEQNIVL DATA SEQUENCE NWLEKNRVLV LTDILRGRGD FAAEWVLVAQ KVSNNARWIL RNINEVLQHY DATA SEQUENCE GSGDISLSPR GSINFGRVTI QRKGGDNGRE TANMLQFKID PTELFDI 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 0.000 176.306 176.300 0.010 0.000 1.140 1 M CA 0.000 55.305 55.300 0.009 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 N N 0.550 119.256 118.700 0.010 0.000 2.135 2 N HA 0.047 4.787 4.740 -0.000 0.000 0.186 2 N C 1.759 177.277 175.510 0.013 0.000 1.027 2 N CA 1.405 54.462 53.050 0.012 0.000 0.849 2 N CB 0.119 38.612 38.487 0.011 0.000 1.002 2 N HN 0.660 nan 8.380 nan 0.000 0.425 3 L N 0.800 122.030 121.223 0.013 0.000 2.013 3 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 3 L C 2.314 179.192 176.870 0.014 0.000 1.073 3 L CA 1.116 55.965 54.840 0.014 0.000 0.753 3 L CB -0.484 41.583 42.059 0.013 0.000 0.890 3 L HN 0.109 nan 8.230 nan 0.000 0.432 4 V N 0.110 120.032 119.914 0.012 0.000 2.295 4 V HA -0.277 3.843 4.120 -0.000 0.000 0.246 4 V C 2.992 179.095 176.094 0.016 0.000 1.049 4 V CA 2.319 64.626 62.300 0.013 0.000 1.024 4 V CB -1.084 30.746 31.823 0.011 0.000 0.648 4 V HN 0.630 nan 8.190 nan 0.000 0.447 5 E N 0.003 120.212 120.200 0.016 0.000 2.106 5 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 5 E C 2.057 178.670 176.600 0.021 0.000 0.984 5 E CA 1.581 57.992 56.400 0.018 0.000 0.806 5 E CB -0.634 29.076 29.700 0.016 0.000 0.750 5 E HN 0.472 nan 8.360 nan 0.000 0.458 6 L N 0.895 122.129 121.223 0.019 0.000 2.046 6 L HA 0.140 4.480 4.340 -0.000 0.000 0.208 6 L C 2.720 179.604 176.870 0.022 0.000 1.077 6 L CA 2.512 57.364 54.840 0.020 0.000 0.747 6 L CB -0.861 41.210 42.059 0.019 0.000 0.896 6 L HN 0.292 nan 8.230 nan 0.000 0.432 7 G N -1.818 106.995 108.800 0.021 0.000 2.432 7 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 7 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 7 G C 1.696 176.615 174.900 0.032 0.000 1.135 7 G CA 0.905 46.018 45.100 0.022 0.000 0.767 7 G HN 0.481 nan 8.290 nan 0.000 0.550 8 S N -0.342 115.379 115.700 0.035 0.000 2.387 8 S HA -0.019 4.451 4.470 -0.000 0.000 0.226 8 S C 2.206 176.839 174.600 0.056 0.000 1.026 8 S CA 1.615 59.843 58.200 0.047 0.000 0.972 8 S CB -0.236 62.986 63.200 0.037 0.000 0.814 8 S HN 0.435 nan 8.310 nan 0.000 0.477 9 K N -0.041 120.385 120.400 0.042 0.000 2.116 9 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 9 K C 1.948 178.571 176.600 0.038 0.000 1.052 9 K CA 1.435 57.747 56.287 0.042 0.000 0.952 9 K CB -0.414 32.105 32.500 0.032 0.000 0.729 9 K HN 0.321 nan 8.250 nan 0.000 0.446 10 T N 0.898 115.468 114.554 0.027 0.000 2.708 10 T HA -0.131 4.219 4.350 -0.000 0.000 0.266 10 T C 1.807 176.500 174.700 -0.012 0.000 1.037 10 T CA 1.469 63.574 62.100 0.008 0.000 1.146 10 T CB -0.200 68.671 68.868 0.006 0.000 0.865 10 T HN 0.391 nan 8.240 nan 0.000 0.435 11 A N 1.495 124.326 122.820 0.019 0.000 1.873 11 A HA -0.061 4.259 4.320 -0.000 0.000 0.215 11 A C 2.255 179.895 177.584 0.094 0.000 1.186 11 A CA 1.476 53.527 52.037 0.024 0.000 0.616 11 A CB -0.407 18.694 19.000 0.170 0.000 0.823 11 A HN 0.430 nan 8.150 nan 0.000 0.442 12 K N -0.263 120.248 120.400 0.186 0.000 2.032 12 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 12 K C 1.610 178.296 176.600 0.144 0.000 1.048 12 K CA 1.539 57.965 56.287 0.232 0.000 0.927 12 K CB -0.263 32.323 32.500 0.144 0.000 0.712 12 K HN 0.394 nan 8.250 nan 0.000 0.441 13 D N 0.033 120.472 120.400 0.065 0.000 2.123 13 D HA -0.130 4.510 4.640 -0.000 0.000 0.196 13 D C 1.955 178.257 176.300 0.003 0.000 0.992 13 D CA 1.427 55.452 54.000 0.040 0.000 0.833 13 D CB -0.427 40.386 40.800 0.022 0.000 0.954 13 D HN 0.381 nan 8.370 nan 0.000 0.455 14 G N -0.290 108.453 108.800 -0.095 0.000 2.418 14 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.217 14 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.217 14 G C 1.479 176.236 174.900 -0.239 0.000 1.158 14 G CA 0.214 45.182 45.100 -0.220 0.000 0.771 14 G HN 0.253 nan 8.290 nan 0.000 0.545 15 F N 1.552 121.525 119.950 0.038 0.000 2.367 15 F HA 0.147 4.674 4.527 0.000 0.000 0.298 15 F C 3.037 178.869 175.800 0.054 0.000 1.094 15 F CA 1.266 59.290 58.000 0.040 0.000 1.409 15 F CB 0.075 39.090 39.000 0.026 0.000 1.064 15 F HN 0.254 nan 8.300 nan 0.000 0.528 16 K N 0.460 120.978 120.400 0.196 0.000 2.103 16 K HA -0.138 4.182 4.320 -0.000 0.000 0.204 16 K C 1.710 178.393 176.600 0.137 0.000 1.052 16 K CA 1.472 57.850 56.287 0.152 0.000 0.945 16 K CB -1.416 31.157 32.500 0.122 0.000 0.722 16 K HN 0.449 nan 8.250 nan 0.000 0.443 17 N N 0.256 119.024 118.700 0.114 0.000 2.223 17 N HA -0.202 4.538 4.740 -0.000 0.000 0.185 17 N C 1.723 177.325 175.510 0.154 0.000 1.016 17 N CA 1.415 54.544 53.050 0.132 0.000 0.863 17 N CB 0.001 38.546 38.487 0.096 0.000 0.983 17 N HN 0.683 nan 8.380 nan 0.000 0.429 18 E N 0.690 120.971 120.200 0.136 0.000 2.038 18 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 18 E C 1.996 178.696 176.600 0.167 0.000 1.000 18 E CA 1.261 57.750 56.400 0.149 0.000 0.803 18 E CB 0.032 29.827 29.700 0.158 0.000 0.750 18 E HN 0.380 nan 8.360 nan 0.000 0.448 19 K N 0.629 121.126 120.400 0.161 0.000 2.097 19 K HA -0.191 4.129 4.320 -0.000 0.000 0.206 19 K C 1.959 178.656 176.600 0.160 0.000 1.049 19 K CA 1.533 57.910 56.287 0.150 0.000 0.933 19 K CB -0.169 32.408 32.500 0.129 0.000 0.717 19 K HN 0.090 nan 8.250 nan 0.000 0.442 20 D N 1.128 121.629 120.400 0.168 0.000 2.106 20 D HA -0.172 4.468 4.640 -0.000 0.000 0.191 20 D C 1.765 178.186 176.300 0.203 0.000 0.997 20 D CA 1.313 55.421 54.000 0.180 0.000 0.834 20 D CB -0.006 40.921 40.800 0.212 0.000 0.956 20 D HN 0.097 nan 8.370 nan 0.000 0.448 21 I N 0.307 121.022 120.570 0.242 0.000 2.286 21 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 21 I C 2.425 178.761 176.117 0.364 0.000 1.115 21 I CA 0.975 62.441 61.300 0.278 0.000 1.392 21 I CB -0.304 37.840 38.000 0.240 0.000 1.065 21 I HN 0.113 nan 8.210 nan 0.000 0.418 22 A N 0.366 123.370 122.820 0.306 0.000 1.933 22 A HA -0.224 4.096 4.320 -0.000 0.000 0.218 22 A C 1.955 179.717 177.584 0.297 0.000 1.175 22 A CA 1.898 54.122 52.037 0.312 0.000 0.628 22 A CB -0.469 18.647 19.000 0.192 0.000 0.814 22 A HN 0.363 nan 8.150 nan 0.000 0.444 23 D N -0.397 120.133 120.400 0.216 0.000 2.091 23 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 23 D C 2.132 178.521 176.300 0.149 0.000 0.980 23 D CA 0.890 54.988 54.000 0.163 0.000 0.831 23 D CB -0.408 40.461 40.800 0.115 0.000 0.987 23 D HN 0.349 nan 8.370 nan 0.000 0.460 24 R N 0.092 120.649 120.500 0.096 0.000 2.153 24 R HA -0.180 4.160 4.340 -0.000 0.000 0.252 24 R C 2.446 178.742 176.300 -0.006 0.000 1.158 24 R CA 0.899 56.970 56.100 -0.049 0.000 0.975 24 R CB -0.729 29.448 30.300 -0.204 0.000 0.871 24 R HN 0.277 nan 8.270 nan 0.000 0.450 25 F N 1.214 121.255 119.950 0.151 0.000 2.014 25 F HA -0.170 4.357 4.527 0.000 0.000 0.295 25 F C 2.631 178.548 175.800 0.195 0.000 1.145 25 F CA 1.408 59.499 58.000 0.151 0.000 1.178 25 F CB -0.300 38.776 39.000 0.128 0.000 0.972 25 F HN 0.033 nan 8.300 nan 0.000 0.476 26 E N -0.235 120.193 120.200 0.380 0.000 2.171 26 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 26 E C 0.487 177.256 176.600 0.283 0.000 0.997 26 E CA 1.206 57.783 56.400 0.296 0.000 0.810 26 E CB -0.491 29.323 29.700 0.189 0.000 0.738 26 E HN 0.541 nan 8.360 nan 0.000 0.467 27 N N 1.062 119.883 118.700 0.202 0.000 2.546 27 N HA 0.025 4.765 4.740 -0.000 0.000 0.286 27 N C 0.262 175.796 175.510 0.040 0.000 1.259 27 N CA -0.661 52.430 53.050 0.069 0.000 0.939 27 N CB 0.302 38.800 38.487 0.019 0.000 1.243 27 N HN 0.210 nan 8.380 nan 0.000 0.511 28 W N 0.353 121.612 121.300 -0.068 0.000 1.585 28 W HA 0.122 4.782 4.660 -0.000 0.000 0.446 28 W C 1.232 177.684 176.519 -0.111 0.000 2.043 28 W CA 0.684 57.951 57.345 -0.130 0.000 2.247 28 W CB -0.978 28.417 29.460 -0.108 0.000 1.713 28 W HN 0.166 nan 8.180 nan 0.000 0.846 29 K N -0.314 119.870 120.400 -0.359 0.000 3.870 29 K HA -0.376 3.944 4.320 -0.000 0.000 0.370 29 K C 1.465 177.890 176.600 -0.292 0.000 0.607 29 K CA 2.804 58.724 56.287 -0.613 0.000 1.617 29 K CB -2.504 29.396 32.500 -0.999 0.000 1.221 29 K HN 0.838 nan 8.250 nan 0.000 0.485 30 E N -0.394 119.666 120.200 -0.234 0.000 2.132 30 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 30 E C 0.305 176.815 176.600 -0.149 0.000 0.951 30 E CA -0.133 56.167 56.400 -0.166 0.000 0.843 30 E CB 0.144 29.756 29.700 -0.146 0.000 0.807 30 E HN 0.594 nan 8.360 nan 0.000 0.467 31 N N 2.337 120.936 118.700 -0.168 0.000 2.411 31 N HA 0.039 4.779 4.740 -0.000 0.000 0.259 31 N C 0.606 175.945 175.510 -0.284 0.000 1.103 31 N CA 0.289 53.191 53.050 -0.246 0.000 0.954 31 N CB 1.655 39.943 38.487 -0.333 0.000 1.085 31 N HN 0.198 nan 8.380 nan 0.000 0.485 32 S N 2.064 117.606 115.700 -0.263 0.000 2.447 32 S HA -0.125 4.345 4.470 -0.000 0.000 0.233 32 S C 1.241 175.590 174.600 -0.420 0.000 1.006 32 S CA 0.812 58.863 58.200 -0.248 0.000 0.957 32 S CB 0.066 63.169 63.200 -0.162 0.000 0.773 32 S HN 0.458 nan 8.310 nan 0.000 0.507 33 E N 2.695 122.496 120.200 -0.664 0.000 2.015 33 E HA 0.131 4.481 4.350 -0.000 0.000 0.191 33 E C 2.338 177.843 176.600 -1.824 0.000 0.991 33 E CA 1.273 56.981 56.400 -1.154 0.000 0.802 33 E CB -0.815 28.005 29.700 -1.467 0.000 0.759 33 E HN 0.609 nan 8.360 nan 0.000 0.447 34 A N 0.471 122.297 122.820 -1.656 0.000 2.125 34 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 34 A C 2.056 179.314 177.584 -0.544 0.000 1.156 34 A CA 1.521 52.811 52.037 -1.246 0.000 0.671 34 A CB -0.421 18.123 19.000 -0.759 0.000 0.794 34 A HN 0.204 nan 8.150 nan 0.000 0.459 35 Q N -0.249 119.291 119.800 -0.433 0.000 2.033 35 Q HA -0.131 4.209 4.340 -0.000 0.000 0.196 35 Q C 1.309 177.202 176.000 -0.178 0.000 0.970 35 Q CA 1.542 57.247 55.803 -0.164 0.000 0.828 35 Q CB 0.002 28.686 28.738 -0.091 0.000 0.895 35 Q HN 0.619 nan 8.270 nan 0.000 0.440 36 D N -0.545 119.698 120.400 -0.262 0.000 2.117 36 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 36 D C 1.537 177.830 176.300 -0.013 0.000 0.987 36 D CA 0.847 54.770 54.000 -0.128 0.000 0.829 36 D CB -0.206 40.525 40.800 -0.116 0.000 0.961 36 D HN 0.409 nan 8.370 nan 0.000 0.460 37 W N 1.356 122.553 121.300 -0.171 0.000 2.338 37 W HA -0.034 4.626 4.660 -0.000 0.000 0.304 37 W C 2.417 178.803 176.519 -0.221 0.000 1.212 37 W CA 0.136 57.363 57.345 -0.196 0.000 1.264 37 W CB -1.309 28.007 29.460 -0.241 0.000 1.142 37 W HN 0.033 nan 8.180 nan 0.000 0.512 38 L N -0.459 120.787 121.223 0.039 0.000 2.093 38 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 38 L C 2.239 179.065 176.870 -0.075 0.000 1.085 38 L CA 0.781 55.580 54.840 -0.068 0.000 0.755 38 L CB -1.029 40.912 42.059 -0.196 0.000 0.904 38 L HN -0.235 nan 8.230 nan 0.000 0.435 39 V N -1.112 118.769 119.914 -0.054 0.000 2.548 39 V HA -0.204 3.916 4.120 -0.000 0.000 0.249 39 V C 2.455 178.520 176.094 -0.048 0.000 1.055 39 V CA 1.957 64.240 62.300 -0.029 0.000 1.065 39 V CB -0.486 31.332 31.823 -0.008 0.000 0.681 39 V HN 0.437 nan 8.190 nan 0.000 0.462 40 T N 0.108 114.623 114.554 -0.065 0.000 2.867 40 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 40 T C 1.610 176.197 174.700 -0.190 0.000 1.057 40 T CA 1.364 63.426 62.100 -0.064 0.000 1.136 40 T CB -0.260 68.586 68.868 -0.036 0.000 0.874 40 T HN 0.351 nan 8.240 nan 0.000 0.466 41 M N 0.376 119.719 119.600 -0.428 0.000 2.618 41 M HA 0.233 4.713 4.480 -0.000 0.000 0.240 41 M C 1.419 177.568 176.300 -0.253 0.000 1.123 41 M CA 0.315 55.254 55.300 -0.601 0.000 1.060 41 M CB 0.288 32.248 32.600 -1.068 0.000 1.535 41 M HN 0.405 nan 8.290 nan 0.000 0.507 42 G N 0.692 109.392 108.800 -0.167 0.000 2.141 42 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.195 42 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.195 42 G C -0.443 174.341 174.900 -0.193 0.000 1.012 42 G CA -0.499 44.526 45.100 -0.126 0.000 0.696 42 G HN 0.572 nan 8.290 nan 0.000 0.508 43 H N -0.361 118.669 119.070 -0.067 0.000 2.533 43 H HA 0.525 5.081 4.556 -0.000 0.000 0.343 43 H C 0.259 175.555 175.328 -0.053 0.000 1.160 43 H CA -0.512 55.493 56.048 -0.072 0.000 1.218 43 H CB 1.248 30.924 29.762 -0.144 0.000 1.566 43 H HN 0.179 nan 8.280 nan 0.000 0.522 44 N N 3.556 122.338 118.700 0.136 0.000 2.589 44 N HA 0.063 4.803 4.740 -0.000 0.000 0.232 44 N C 0.756 176.296 175.510 0.051 0.000 1.015 44 N CA -0.238 52.858 53.050 0.078 0.000 0.931 44 N CB 0.533 39.067 38.487 0.079 0.000 1.150 44 N HN 0.549 nan 8.380 nan 0.000 0.512 45 L N 2.325 123.570 121.223 0.037 0.000 2.058 45 L HA -0.340 4.000 4.340 -0.000 0.000 0.226 45 L C 1.458 178.406 176.870 0.129 0.000 1.089 45 L CA 1.591 56.464 54.840 0.056 0.000 0.799 45 L CB -0.441 41.702 42.059 0.140 0.000 0.900 45 L HN 0.632 nan 8.230 nan 0.000 0.442 46 D N 0.003 120.480 120.400 0.127 0.000 2.315 46 D HA -0.189 4.451 4.640 -0.000 0.000 0.211 46 D C 1.850 178.259 176.300 0.181 0.000 0.977 46 D CA 1.637 55.726 54.000 0.149 0.000 0.894 46 D CB 0.008 40.876 40.800 0.114 0.000 0.910 46 D HN 0.672 nan 8.370 nan 0.000 0.490 47 E N 0.250 120.524 120.200 0.124 0.000 2.501 47 E HA 0.383 4.733 4.350 -0.000 0.000 0.201 47 E C 0.901 177.420 176.600 -0.135 0.000 1.016 47 E CA 0.198 56.671 56.400 0.123 0.000 0.920 47 E CB -0.721 29.047 29.700 0.114 0.000 1.023 47 E HN 0.381 nan 8.360 nan 0.000 0.474 48 I N 0.716 121.204 120.570 -0.136 0.000 2.352 48 I HA 0.762 4.932 4.170 -0.000 0.000 0.290 48 I C 1.508 177.467 176.117 -0.263 0.000 1.036 48 I CA 0.113 61.248 61.300 -0.275 0.000 1.336 48 I CB -0.159 37.633 38.000 -0.347 0.000 1.407 48 I HN 0.468 nan 8.210 nan 0.000 0.497 49 K N 3.976 124.043 120.400 -0.555 0.000 2.015 49 K HA 0.428 4.748 4.320 -0.000 0.000 0.215 49 K C 1.315 177.903 176.600 -0.020 0.000 1.027 49 K CA 1.511 57.516 56.287 -0.471 0.000 0.960 49 K CB -0.823 31.349 32.500 -0.547 0.000 0.798 49 K HN 1.823 nan 8.250 nan 0.000 0.447 50 S N -1.882 113.812 115.700 -0.010 0.000 2.806 50 S HA 0.744 5.214 4.470 -0.000 0.000 0.315 50 S C -0.694 173.960 174.600 0.090 0.000 1.127 50 S CA -0.289 57.981 58.200 0.116 0.000 0.918 50 S CB 1.793 65.036 63.200 0.071 0.000 1.240 50 S HN 0.566 nan 8.310 nan 0.000 0.552 51 V N 0.594 120.592 119.914 0.140 0.000 2.817 51 V HA 0.556 4.676 4.120 -0.000 0.000 0.303 51 V C -0.984 175.160 176.094 0.085 0.000 1.151 51 V CA -0.656 61.680 62.300 0.061 0.000 0.929 51 V CB 1.941 33.785 31.823 0.035 0.000 1.030 51 V HN 0.997 nan 8.190 nan 0.000 0.427 52 K N 2.842 123.262 120.400 0.032 0.000 2.345 52 K HA 0.878 5.198 4.320 -0.000 0.000 0.255 52 K C -0.765 175.845 176.600 0.016 0.000 0.934 52 K CA -0.514 55.799 56.287 0.042 0.000 0.801 52 K CB 2.013 34.531 32.500 0.031 0.000 1.137 52 K HN 0.906 nan 8.250 nan 0.000 0.424 53 A N 3.929 126.777 122.820 0.047 0.000 2.363 53 A HA 0.471 4.791 4.320 -0.000 0.000 0.296 53 A C -1.130 176.487 177.584 0.054 0.000 1.237 53 A CA -0.660 51.392 52.037 0.026 0.000 0.773 53 A CB 0.957 20.012 19.000 0.091 0.000 1.153 53 A HN 0.405 nan 8.150 nan 0.000 0.473 54 V N 2.764 122.703 119.914 0.042 0.000 2.532 54 V HA 0.354 4.474 4.120 -0.000 0.000 0.295 54 V C 0.168 176.303 176.094 0.069 0.000 1.041 54 V CA -0.640 61.695 62.300 0.058 0.000 0.926 54 V CB 1.733 33.590 31.823 0.057 0.000 0.992 54 V HN 0.577 nan 8.190 nan 0.000 0.457 55 V N 6.016 125.975 119.914 0.074 0.000 2.408 55 V HA 0.266 4.386 4.120 -0.000 0.000 0.267 55 V C 0.188 176.325 176.094 0.072 0.000 1.047 55 V CA -0.253 62.098 62.300 0.085 0.000 0.937 55 V CB 0.945 32.824 31.823 0.094 0.000 0.999 55 V HN 0.522 nan 8.190 nan 0.000 0.472 56 L N 4.275 125.549 121.223 0.085 0.000 2.567 56 L HA 0.706 5.045 4.340 -0.000 0.000 0.238 56 L C 0.484 177.391 176.870 0.061 0.000 1.168 56 L CA 0.424 55.313 54.840 0.081 0.000 0.817 56 L CB 1.404 43.540 42.059 0.129 0.000 1.409 56 L HN 0.899 nan 8.230 nan 0.000 0.502 57 S N -1.601 114.104 115.700 0.008 0.000 2.584 57 S HA 0.569 5.039 4.470 -0.000 0.000 0.280 57 S C -0.070 174.383 174.600 -0.246 0.000 1.162 57 S CA -0.179 57.981 58.200 -0.066 0.000 0.951 57 S CB 1.179 64.332 63.200 -0.080 0.000 1.108 57 S HN 1.456 nan 8.310 nan 0.000 0.464 58 G N 1.313 109.988 108.800 -0.209 0.000 2.132 58 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.234 58 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.234 58 G C -0.370 174.270 174.900 -0.434 0.000 0.989 58 G CA 0.321 45.219 45.100 -0.337 0.000 0.676 58 G HN 0.957 nan 8.290 nan 0.000 0.522 59 Y N -2.002 118.280 120.300 -0.031 0.000 2.576 59 Y HA 0.595 5.145 4.550 -0.000 0.000 0.346 59 Y C 1.010 176.940 175.900 0.050 0.000 1.018 59 Y CA -1.137 56.962 58.100 -0.001 0.000 1.050 59 Y CB 1.456 39.873 38.460 -0.072 0.000 1.280 59 Y HN -0.082 nan 8.280 nan 0.000 0.474 60 K N 0.428 120.998 120.400 0.282 0.000 2.555 60 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 60 K C -0.093 176.606 176.600 0.164 0.000 1.032 60 K CA 0.288 56.685 56.287 0.183 0.000 1.004 60 K CB -0.035 32.562 32.500 0.161 0.000 0.804 60 K HN 0.368 nan 8.250 nan 0.000 0.496 61 S N -0.813 115.009 115.700 0.203 0.000 2.536 61 S HA 0.295 4.765 4.470 -0.000 0.000 0.298 61 S C -0.176 174.524 174.600 0.167 0.000 1.083 61 S CA -0.875 57.428 58.200 0.172 0.000 0.995 61 S CB 1.195 64.510 63.200 0.191 0.000 1.058 61 S HN 0.161 nan 8.310 nan 0.000 0.488 62 D N 2.102 122.581 120.400 0.133 0.000 2.338 62 D HA 0.268 4.908 4.640 -0.000 0.000 0.224 62 D C 0.053 176.422 176.300 0.116 0.000 0.967 62 D CA 0.865 54.939 54.000 0.124 0.000 0.896 62 D CB 0.366 41.230 40.800 0.107 0.000 1.028 62 D HN 0.499 nan 8.370 nan 0.000 0.493 63 I N 1.759 122.388 120.570 0.098 0.000 2.447 63 I HA 0.149 4.319 4.170 -0.000 0.000 0.287 63 I C -0.307 175.834 176.117 0.040 0.000 1.023 63 I CA -0.749 60.592 61.300 0.068 0.000 1.083 63 I CB 1.960 39.992 38.000 0.054 0.000 1.245 63 I HN -0.202 nan 8.210 nan 0.000 0.434 64 N N 7.269 126.004 118.700 0.058 0.000 2.462 64 N HA 0.252 4.992 4.740 -0.000 0.000 0.242 64 N C -1.213 174.278 175.510 -0.031 0.000 1.010 64 N CA -0.201 52.885 53.050 0.059 0.000 0.939 64 N CB 1.423 40.016 38.487 0.176 0.000 1.127 64 N HN 0.289 nan 8.380 nan 0.000 0.509 65 V N 3.767 123.615 119.914 -0.110 0.000 2.439 65 V HA 0.265 4.385 4.120 -0.000 0.000 0.282 65 V C 0.026 176.067 176.094 -0.088 0.000 1.039 65 V CA -0.538 61.651 62.300 -0.185 0.000 0.913 65 V CB 1.324 32.869 31.823 -0.462 0.000 0.983 65 V HN 0.584 nan 8.190 nan 0.000 0.460 66 Q N 3.257 123.013 119.800 -0.073 0.000 2.333 66 Q HA 0.628 4.968 4.340 -0.000 0.000 0.268 66 Q C -1.170 174.797 176.000 -0.055 0.000 1.007 66 Q CA -0.484 55.285 55.803 -0.058 0.000 0.810 66 Q CB 2.489 31.203 28.738 -0.039 0.000 1.264 66 Q HN 0.599 nan 8.270 nan 0.000 0.452 67 V N 1.898 121.783 119.914 -0.048 0.000 2.547 67 V HA 0.660 4.780 4.120 -0.000 0.000 0.299 67 V C 0.040 176.060 176.094 -0.124 0.000 1.040 67 V CA -0.833 61.394 62.300 -0.122 0.000 0.913 67 V CB 1.323 33.033 31.823 -0.188 0.000 0.992 67 V HN 0.678 nan 8.190 nan 0.000 0.449 68 L N 5.114 126.238 121.223 -0.166 0.000 2.255 68 L HA 0.853 5.193 4.340 -0.000 0.000 0.289 68 L C -0.268 176.447 176.870 -0.257 0.000 1.046 68 L CA -0.382 54.365 54.840 -0.155 0.000 0.816 68 L CB 1.114 43.101 42.059 -0.121 0.000 1.197 68 L HN 0.662 nan 8.230 nan 0.000 0.427 69 V N 3.791 123.601 119.914 -0.174 0.000 2.483 69 V HA 0.502 4.622 4.120 -0.000 0.000 0.295 69 V C 1.170 177.213 176.094 -0.084 0.000 1.035 69 V CA -0.009 62.188 62.300 -0.171 0.000 0.896 69 V CB 1.386 33.192 31.823 -0.027 0.000 0.986 69 V HN 0.855 nan 8.190 nan 0.000 0.447 70 F N 4.195 124.160 119.950 0.024 0.000 2.134 70 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 70 F C 2.262 178.075 175.800 0.022 0.000 1.097 70 F CA 2.329 60.343 58.000 0.025 0.000 1.264 70 F CB -0.379 38.638 39.000 0.028 0.000 1.001 70 F HN 0.749 nan 8.300 nan 0.000 0.479 71 Y N 0.563 120.993 120.300 0.217 0.000 2.471 71 Y HA 0.572 5.122 4.550 -0.000 0.000 0.321 71 Y C 0.653 176.604 175.900 0.086 0.000 1.195 71 Y CA 0.475 58.652 58.100 0.128 0.000 1.272 71 Y CB -1.638 36.884 38.460 0.103 0.000 1.097 71 Y HN 0.098 nan 8.280 nan 0.000 0.507 72 K N -1.627 118.823 120.400 0.083 0.000 2.610 72 K HA 0.542 4.862 4.320 -0.000 0.000 0.278 72 K C -0.042 176.585 176.600 0.044 0.000 0.964 72 K CA 0.084 56.403 56.287 0.052 0.000 0.859 72 K CB -0.118 32.405 32.500 0.038 0.000 1.434 72 K HN 0.717 nan 8.250 nan 0.000 0.410 73 D N -0.053 120.366 120.400 0.031 0.000 2.349 73 D HA 0.508 5.148 4.640 -0.000 0.000 0.215 73 D C 0.873 177.179 176.300 0.010 0.000 1.016 73 D CA 1.014 55.029 54.000 0.024 0.000 0.870 73 D CB 0.218 41.031 40.800 0.021 0.000 0.917 73 D HN 1.374 nan 8.370 nan 0.000 0.524 74 A N 0.398 123.222 122.820 0.007 0.000 2.354 74 A HA 0.601 4.921 4.320 -0.000 0.000 0.281 74 A C 0.143 177.719 177.584 -0.014 0.000 1.174 74 A CA -0.235 51.798 52.037 -0.007 0.000 0.828 74 A CB 0.065 19.060 19.000 -0.008 0.000 1.099 74 A HN 0.463 nan 8.150 nan 0.000 0.516 75 L N 2.441 123.647 121.223 -0.029 0.000 2.326 75 L HA 0.248 4.588 4.340 -0.000 0.000 0.278 75 L C -0.393 176.439 176.870 -0.063 0.000 1.092 75 L CA -0.679 54.136 54.840 -0.041 0.000 0.810 75 L CB 0.909 42.941 42.059 -0.046 0.000 1.153 75 L HN 0.597 nan 8.230 nan 0.000 0.439 76 D N 3.184 123.556 120.400 -0.047 0.000 2.351 76 D HA 0.416 5.056 4.640 -0.000 0.000 0.251 76 D C -0.315 175.814 176.300 -0.284 0.000 1.137 76 D CA 0.274 54.207 54.000 -0.112 0.000 0.879 76 D CB 1.030 41.901 40.800 0.119 0.000 1.181 76 D HN 0.213 nan 8.370 nan 0.000 0.448 77 I N 3.324 123.633 120.570 -0.434 0.000 2.404 77 I HA 0.247 4.417 4.170 -0.000 0.000 0.293 77 I C -0.391 175.359 176.117 -0.611 0.000 0.992 77 I CA -0.774 60.279 61.300 -0.413 0.000 1.149 77 I CB 1.290 39.143 38.000 -0.245 0.000 1.315 77 I HN 0.244 nan 8.210 nan 0.000 0.446 78 H N 5.222 124.253 119.070 -0.064 0.000 2.727 78 H HA 0.368 4.924 4.556 0.000 0.000 0.330 78 H C -0.979 174.340 175.328 -0.015 0.000 0.986 78 H CA -0.808 55.222 56.048 -0.029 0.000 1.251 78 H CB 1.541 31.206 29.762 -0.162 0.000 1.493 78 H HN 0.445 nan 8.280 nan 0.000 0.515 79 N N 4.039 122.847 118.700 0.179 0.000 2.426 79 N HA 0.298 5.038 4.740 -0.000 0.000 0.257 79 N C -0.109 175.532 175.510 0.218 0.000 1.002 79 N CA -0.223 52.914 53.050 0.146 0.000 0.942 79 N CB 1.610 40.149 38.487 0.086 0.000 1.112 79 N HN 0.498 nan 8.380 nan 0.000 0.499 80 I N 1.422 122.078 120.570 0.144 0.000 2.433 80 I HA 0.177 4.347 4.170 -0.000 0.000 0.292 80 I C 0.139 176.323 176.117 0.113 0.000 1.001 80 I CA -0.972 60.414 61.300 0.143 0.000 1.119 80 I CB 1.944 39.974 38.000 0.050 0.000 1.289 80 I HN 0.238 nan 8.210 nan 0.000 0.438 81 Q N 5.786 125.654 119.800 0.112 0.000 2.278 81 Q HA 0.483 4.823 4.340 -0.000 0.000 0.257 81 Q C -1.596 174.440 176.000 0.061 0.000 0.928 81 Q CA -0.297 55.557 55.803 0.085 0.000 0.932 81 Q CB 1.644 30.428 28.738 0.077 0.000 1.221 81 Q HN 0.506 nan 8.270 nan 0.000 0.434 82 V N 5.133 125.078 119.914 0.053 0.000 2.459 82 V HA 0.554 4.674 4.120 -0.000 0.000 0.295 82 V C -0.535 175.573 176.094 0.025 0.000 1.029 82 V CA -0.664 61.660 62.300 0.041 0.000 0.874 82 V CB 1.829 33.691 31.823 0.064 0.000 0.985 82 V HN 0.804 nan 8.190 nan 0.000 0.438 83 K N 4.123 124.538 120.400 0.024 0.000 2.422 83 K HA 0.699 5.019 4.320 -0.000 0.000 0.251 83 K C -1.537 175.078 176.600 0.024 0.000 0.933 83 K CA -0.861 55.431 56.287 0.009 0.000 0.798 83 K CB 2.764 35.271 32.500 0.011 0.000 1.238 83 K HN 0.434 nan 8.250 nan 0.000 0.428 84 L N 2.076 123.302 121.223 0.004 0.000 2.341 84 L HA 0.539 4.879 4.340 -0.000 0.000 0.278 84 L C -1.505 175.374 176.870 0.015 0.000 1.005 84 L CA -0.588 54.259 54.840 0.011 0.000 0.818 84 L CB 1.947 44.003 42.059 -0.004 0.000 1.259 84 L HN 0.389 nan 8.230 nan 0.000 0.418 85 V N 4.079 124.009 119.914 0.026 0.000 2.483 85 V HA 0.402 4.522 4.120 -0.000 0.000 0.297 85 V C 0.358 176.456 176.094 0.007 0.000 1.027 85 V CA -0.281 62.041 62.300 0.037 0.000 0.855 85 V CB 1.535 33.404 31.823 0.077 0.000 0.995 85 V HN 0.879 nan 8.190 nan 0.000 0.424 86 S N 3.852 119.557 115.700 0.008 0.000 2.572 86 S HA 0.325 4.795 4.470 -0.000 0.000 0.228 86 S C 0.340 174.936 174.600 -0.007 0.000 0.963 86 S CA -0.306 57.890 58.200 -0.006 0.000 0.939 86 S CB -0.260 62.940 63.200 0.001 0.000 0.804 86 S HN 0.816 nan 8.310 nan 0.000 0.480 87 N N 0.295 118.994 118.700 -0.000 0.000 2.853 87 N HA 0.209 4.949 4.740 -0.000 0.000 0.258 87 N C 0.411 175.915 175.510 -0.011 0.000 1.444 87 N CA -0.665 52.382 53.050 -0.005 0.000 0.837 87 N CB 1.138 39.632 38.487 0.010 0.000 1.489 87 N HN -0.115 nan 8.380 nan 0.000 0.529 88 K N 0.315 120.703 120.400 -0.019 0.000 2.044 88 K HA -0.072 4.248 4.320 -0.000 0.000 0.210 88 K C -0.004 176.597 176.600 0.001 0.000 1.049 88 K CA 1.450 57.720 56.287 -0.028 0.000 0.927 88 K CB 0.244 32.727 32.500 -0.028 0.000 0.713 88 K HN 0.357 nan 8.250 nan 0.000 0.443 89 R N -0.194 120.319 120.500 0.021 0.000 2.604 89 R HA 0.356 4.696 4.340 -0.000 0.000 0.287 89 R C -0.115 176.233 176.300 0.079 0.000 0.970 89 R CA -0.423 55.708 56.100 0.052 0.000 0.946 89 R CB 1.906 32.226 30.300 0.033 0.000 1.127 89 R HN 0.212 nan 8.270 nan 0.000 0.473 90 G N 0.619 109.496 108.800 0.128 0.000 2.511 90 G HA2 0.652 4.612 3.960 -0.000 0.000 0.318 90 G HA3 0.652 4.612 3.960 -0.000 0.000 0.318 90 G C -1.532 173.536 174.900 0.280 0.000 1.210 90 G CA -0.544 44.657 45.100 0.167 0.000 0.969 90 G HN 0.479 nan 8.290 nan 0.000 0.484 91 F N 1.436 121.411 119.950 0.042 0.000 2.949 91 F HA 0.372 4.899 4.527 0.000 0.000 0.376 91 F C -0.950 174.864 175.800 0.024 0.000 1.205 91 F CA -1.034 56.989 58.000 0.039 0.000 1.155 91 F CB 1.346 40.366 39.000 0.033 0.000 1.495 91 F HN 0.338 nan 8.300 nan 0.000 0.551 92 N N 3.781 122.451 118.700 -0.051 0.000 2.284 92 N HA 0.199 4.939 4.740 -0.000 0.000 0.300 92 N C -1.191 174.208 175.510 -0.185 0.000 1.047 92 N CA -0.703 52.271 53.050 -0.126 0.000 0.821 92 N CB 1.914 40.374 38.487 -0.045 0.000 1.337 92 N HN 0.588 nan 8.380 nan 0.000 0.482 93 Q N 1.873 121.563 119.800 -0.183 0.000 2.332 93 Q HA 0.212 4.552 4.340 -0.000 0.000 0.263 93 Q C 0.350 176.313 176.000 -0.061 0.000 0.979 93 Q CA 0.064 55.790 55.803 -0.128 0.000 0.885 93 Q CB 0.485 29.151 28.738 -0.120 0.000 1.218 93 Q HN 0.852 nan 8.270 nan 0.000 0.405 94 I N -0.818 119.750 120.570 -0.004 0.000 4.288 94 I HA 0.522 4.692 4.170 -0.000 0.000 0.331 94 I C -0.180 175.963 176.117 0.044 0.000 1.322 94 I CA -0.262 61.040 61.300 0.003 0.000 1.149 94 I CB 0.831 38.820 38.000 -0.018 0.000 1.112 94 I HN 0.400 nan 8.210 nan 0.000 0.403 95 D N 1.913 122.376 120.400 0.105 0.000 2.706 95 D HA 0.335 4.975 4.640 -0.000 0.000 0.227 95 D C -1.777 174.677 176.300 0.258 0.000 1.233 95 D CA -0.358 53.742 54.000 0.167 0.000 0.768 95 D CB 2.952 43.839 40.800 0.144 0.000 1.490 95 D HN 0.142 nan 8.370 nan 0.000 0.458 96 K N 2.711 123.171 120.400 0.101 0.000 2.579 96 K HA 0.339 4.659 4.320 -0.000 0.000 0.257 96 K C -2.032 174.337 176.600 -0.384 0.000 0.950 96 K CA -0.502 55.796 56.287 0.018 0.000 0.862 96 K CB 1.225 33.648 32.500 -0.129 0.000 1.317 96 K HN 0.536 nan 8.250 nan 0.000 0.436 97 H N 1.582 120.632 119.070 -0.034 0.000 2.981 97 H HA 0.209 4.765 4.556 -0.000 0.000 0.327 97 H C -1.026 174.174 175.328 -0.213 0.000 1.342 97 H CA -0.630 55.179 56.048 -0.399 0.000 1.123 97 H CB 0.722 29.921 29.762 -0.939 0.000 1.851 97 H HN 0.499 nan 8.280 nan 0.000 0.531 98 W N 1.399 122.712 121.300 0.020 0.000 2.150 98 W HA 0.128 4.788 4.660 -0.000 0.000 0.341 98 W C 1.577 178.189 176.519 0.155 0.000 1.276 98 W CA -0.434 56.954 57.345 0.072 0.000 1.238 98 W CB 0.536 30.010 29.460 0.024 0.000 1.128 98 W HN 0.466 nan 8.180 nan 0.000 0.581 99 L N 2.520 124.032 121.223 0.481 0.000 2.131 99 L HA -0.262 4.078 4.340 -0.000 0.000 0.210 99 L C 2.444 179.528 176.870 0.356 0.000 1.092 99 L CA 1.397 56.520 54.840 0.472 0.000 0.759 99 L CB -0.943 41.333 42.059 0.361 0.000 0.903 99 L HN 0.775 nan 8.230 nan 0.000 0.435 100 A N -0.317 122.645 122.820 0.236 0.000 1.883 100 A HA -0.322 3.998 4.320 -0.000 0.000 0.217 100 A C 2.103 179.694 177.584 0.013 0.000 1.186 100 A CA 2.055 54.149 52.037 0.095 0.000 0.624 100 A CB -0.905 18.119 19.000 0.041 0.000 0.822 100 A HN 0.565 nan 8.150 nan 0.000 0.444 101 H N -1.914 117.112 119.070 -0.073 0.000 2.289 101 H HA -0.248 4.308 4.556 -0.000 0.000 0.296 101 H C 1.828 176.920 175.328 -0.394 0.000 1.091 101 H CA 2.594 58.487 56.048 -0.259 0.000 1.274 101 H CB -0.392 29.167 29.762 -0.339 0.000 1.364 101 H HN 0.514 nan 8.280 nan 0.000 0.490 102 Y N 0.628 120.855 120.300 -0.120 0.000 2.207 102 Y HA -0.240 4.310 4.550 0.000 0.000 0.287 102 Y C 3.021 178.608 175.900 -0.521 0.000 1.156 102 Y CA 1.705 59.572 58.100 -0.387 0.000 1.182 102 Y CB -0.669 37.785 38.460 -0.010 0.000 0.979 102 Y HN 0.450 nan 8.280 nan 0.000 0.521 103 Q N 0.431 120.007 119.800 -0.374 0.000 2.119 103 Q HA -0.210 4.130 4.340 -0.000 0.000 0.201 103 Q C 2.337 178.000 176.000 -0.560 0.000 0.972 103 Q CA 1.887 57.104 55.803 -0.977 0.000 0.847 103 Q CB -0.031 28.301 28.738 -0.677 0.000 0.903 103 Q HN 0.620 nan 8.270 nan 0.000 0.433 104 E N 0.526 120.483 120.200 -0.405 0.000 2.153 104 E HA -0.172 4.178 4.350 -0.000 0.000 0.194 104 E C 1.637 178.038 176.600 -0.332 0.000 0.988 104 E CA 1.554 57.757 56.400 -0.328 0.000 0.811 104 E CB -0.568 28.942 29.700 -0.317 0.000 0.746 104 E HN 0.546 nan 8.360 nan 0.000 0.466 105 M N -1.693 117.625 119.600 -0.470 0.000 2.160 105 M HA 0.049 4.529 4.480 -0.000 0.000 0.264 105 M C 1.863 178.112 176.300 -0.086 0.000 1.073 105 M CA 1.090 56.140 55.300 -0.417 0.000 1.142 105 M CB 0.146 32.261 32.600 -0.809 0.000 1.358 105 M HN 0.485 nan 8.290 nan 0.000 0.422 106 W N 0.279 121.572 121.300 -0.012 0.000 3.177 106 W HA 0.216 4.876 4.660 -0.000 0.000 0.309 106 W C 0.377 176.956 176.519 0.100 0.000 1.224 106 W CA -0.158 57.282 57.345 0.157 0.000 1.718 106 W CB -0.107 29.649 29.460 0.494 0.000 1.078 106 W HN 0.178 nan 8.180 nan 0.000 0.618 107 K N 0.135 120.531 120.400 -0.008 0.000 3.129 107 K HA -0.234 4.086 4.320 -0.000 0.000 0.273 107 K C -0.190 176.397 176.600 -0.022 0.000 1.123 107 K CA 0.788 57.033 56.287 -0.070 0.000 0.800 107 K CB -3.081 29.462 32.500 0.071 0.000 1.238 107 K HN 0.245 nan 8.250 nan 0.000 0.492 108 F N 0.399 120.384 119.950 0.059 0.000 2.440 108 F HA 0.432 4.959 4.527 0.000 0.000 0.323 108 F C 1.064 176.803 175.800 -0.101 0.000 1.192 108 F CA -1.574 56.334 58.000 -0.155 0.000 1.252 108 F CB 0.248 38.724 39.000 -0.873 0.000 1.214 108 F HN -0.050 nan 8.300 nan 0.000 0.578 109 D N 0.445 120.956 120.400 0.186 0.000 2.400 109 D HA -0.001 4.639 4.640 -0.000 0.000 0.238 109 D C 0.843 177.231 176.300 0.146 0.000 1.157 109 D CA 0.066 54.141 54.000 0.124 0.000 0.889 109 D CB 0.559 41.415 40.800 0.093 0.000 1.199 109 D HN 0.525 nan 8.370 nan 0.000 0.436 110 D N 1.335 121.790 120.400 0.091 0.000 2.221 110 D HA -0.180 4.460 4.640 -0.000 0.000 0.204 110 D C 1.392 177.742 176.300 0.083 0.000 0.982 110 D CA 0.815 54.867 54.000 0.088 0.000 0.857 110 D CB -0.059 40.773 40.800 0.054 0.000 0.934 110 D HN 0.449 nan 8.370 nan 0.000 0.475 111 N N 0.084 118.821 118.700 0.062 0.000 2.331 111 N HA -0.112 4.628 4.740 -0.000 0.000 0.180 111 N C 1.583 177.097 175.510 0.007 0.000 1.019 111 N CA 0.342 53.419 53.050 0.045 0.000 0.881 111 N CB -0.054 38.455 38.487 0.036 0.000 0.972 111 N HN 0.065 nan 8.380 nan 0.000 0.435 112 L N -0.117 121.085 121.223 -0.035 0.000 2.179 112 L HA 0.192 4.532 4.340 -0.000 0.000 0.208 112 L C 1.837 178.572 176.870 -0.224 0.000 1.096 112 L CA 1.020 55.743 54.840 -0.194 0.000 0.779 112 L CB -0.836 41.005 42.059 -0.363 0.000 0.922 112 L HN 0.281 nan 8.230 nan 0.000 0.443 113 L N -0.112 121.100 121.223 -0.018 0.000 2.046 113 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 113 L C 2.709 179.622 176.870 0.071 0.000 1.077 113 L CA 1.921 56.832 54.840 0.117 0.000 0.747 113 L CB -0.694 41.549 42.059 0.306 0.000 0.896 113 L HN 0.364 nan 8.230 nan 0.000 0.432 114 R N -0.202 120.347 120.500 0.083 0.000 2.073 114 R HA -0.147 4.192 4.340 -0.000 0.000 0.234 114 R C 2.324 178.749 176.300 0.209 0.000 1.134 114 R CA 2.133 58.315 56.100 0.136 0.000 0.952 114 R CB -0.419 29.977 30.300 0.161 0.000 0.850 114 R HN 0.503 nan 8.270 nan 0.000 0.433 115 I N 0.968 121.601 120.570 0.104 0.000 2.163 115 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 115 I C 2.191 178.309 176.117 0.002 0.000 1.085 115 I CA 1.307 62.612 61.300 0.008 0.000 1.347 115 I CB -0.223 37.626 38.000 -0.251 0.000 1.044 115 I HN 0.250 nan 8.210 nan 0.000 0.408 116 L N -0.017 121.175 121.223 -0.051 0.000 2.201 116 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 116 L C 2.650 179.611 176.870 0.152 0.000 1.105 116 L CA 1.017 55.875 54.840 0.029 0.000 0.775 116 L CB -0.512 41.490 42.059 -0.095 0.000 0.913 116 L HN 0.167 nan 8.230 nan 0.000 0.440 117 R N -1.126 119.438 120.500 0.107 0.000 2.148 117 R HA -0.118 4.222 4.340 -0.000 0.000 0.227 117 R C 2.175 178.475 176.300 -0.001 0.000 1.103 117 R CA 0.826 56.956 56.100 0.050 0.000 0.983 117 R CB -0.179 30.114 30.300 -0.010 0.000 0.874 117 R HN 0.476 nan 8.270 nan 0.000 0.451 118 H N -1.279 117.889 119.070 0.163 0.000 2.448 118 H HA -0.074 4.482 4.556 -0.000 0.000 0.292 118 H C 1.735 177.152 175.328 0.149 0.000 1.035 118 H CA 0.962 57.099 56.048 0.149 0.000 1.349 118 H CB -0.062 29.834 29.762 0.222 0.000 1.425 118 H HN 0.135 nan 8.280 nan 0.000 0.539 119 F N 2.269 122.343 119.950 0.206 0.000 2.171 119 F HA -0.187 4.340 4.527 -0.000 0.000 0.300 119 F C 2.422 178.197 175.800 -0.043 0.000 1.090 119 F CA 1.880 59.936 58.000 0.093 0.000 1.293 119 F CB -0.288 38.737 39.000 0.043 0.000 1.013 119 F HN 0.075 nan 8.300 nan 0.000 0.486 120 T N -3.306 111.149 114.554 -0.166 0.000 3.060 120 T HA 0.380 4.730 4.350 -0.000 0.000 0.249 120 T C 1.609 176.199 174.700 -0.183 0.000 1.079 120 T CA 0.504 62.436 62.100 -0.279 0.000 1.013 120 T CB -0.064 68.748 68.868 -0.093 0.000 0.975 120 T HN 0.672 nan 8.240 nan 0.000 0.518 121 G N 1.211 109.935 108.800 -0.126 0.000 2.157 121 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.239 121 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.239 121 G C 0.633 175.503 174.900 -0.050 0.000 0.982 121 G CA 0.346 45.387 45.100 -0.099 0.000 0.650 121 G HN 0.510 nan 8.290 nan 0.000 0.527 122 E N -0.737 119.450 120.200 -0.023 0.000 2.153 122 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 122 E C 0.968 177.526 176.600 -0.070 0.000 0.988 122 E CA 0.697 57.100 56.400 0.004 0.000 0.811 122 E CB 0.033 29.761 29.700 0.047 0.000 0.746 122 E HN 0.575 nan 8.360 nan 0.000 0.466 123 L N 1.292 122.414 121.223 -0.168 0.000 2.346 123 L HA 0.364 4.704 4.340 -0.000 0.000 0.274 123 L C -2.272 174.495 176.870 -0.171 0.000 1.007 123 L CA -2.314 52.366 54.840 -0.266 0.000 0.818 123 L CB 1.979 43.643 42.059 -0.658 0.000 1.284 123 L HN -0.121 nan 8.230 nan 0.000 0.424 124 P HA 0.234 nan 4.420 nan 0.000 0.274 124 P C -2.701 174.728 177.300 0.215 0.000 1.237 124 P CA -1.649 61.489 63.100 0.064 0.000 0.793 124 P CB -0.062 31.672 31.700 0.056 0.000 0.977 125 P HA -0.027 nan 4.420 nan 0.000 0.266 125 P C 0.892 178.224 177.300 0.052 0.000 1.193 125 P CA 0.445 63.528 63.100 -0.028 0.000 0.770 125 P CB -0.073 31.540 31.700 -0.146 0.000 0.836 126 Y N 0.885 121.042 120.300 -0.238 0.000 2.298 126 Y HA -0.225 4.325 4.550 -0.000 0.000 0.287 126 Y C 1.262 177.134 175.900 -0.047 0.000 1.164 126 Y CA 0.717 58.712 58.100 -0.176 0.000 1.229 126 Y CB -0.173 38.159 38.460 -0.213 0.000 0.977 126 Y HN 0.587 nan 8.280 nan 0.000 0.538 127 H N -3.646 115.504 119.070 0.134 0.000 3.042 127 H HA 0.359 4.915 4.556 -0.000 0.000 0.346 127 H C -0.523 174.832 175.328 0.044 0.000 1.294 127 H CA -1.281 54.812 56.048 0.076 0.000 1.141 127 H CB 0.285 30.084 29.762 0.062 0.000 1.872 127 H HN -0.110 nan 8.280 nan 0.000 0.541 128 S N 0.313 116.158 115.700 0.242 0.000 2.580 128 S HA 0.149 4.619 4.470 -0.000 0.000 0.266 128 S C 0.063 174.830 174.600 0.278 0.000 1.354 128 S CA 0.073 58.374 58.200 0.169 0.000 1.008 128 S CB -0.325 62.938 63.200 0.106 0.000 0.898 128 S HN 1.011 nan 8.310 nan 0.000 0.555 129 N N -0.974 117.824 118.700 0.164 0.000 2.861 129 N HA -0.131 4.609 4.740 -0.000 0.000 0.247 129 N C -0.583 175.041 175.510 0.190 0.000 1.117 129 N CA 0.821 53.965 53.050 0.156 0.000 0.703 129 N CB -1.946 36.613 38.487 0.119 0.000 1.052 129 N HN 0.977 nan 8.380 nan 0.000 0.555 130 T N -4.409 110.206 114.554 0.101 0.000 2.948 130 T HA 0.678 5.028 4.350 -0.000 0.000 0.285 130 T C 1.531 176.275 174.700 0.073 0.000 1.019 130 T CA -0.257 61.873 62.100 0.050 0.000 1.013 130 T CB 1.701 70.516 68.868 -0.089 0.000 1.117 130 T HN 0.202 nan 8.240 nan 0.000 0.533 131 K N 0.017 120.478 120.400 0.102 0.000 2.074 131 K HA -0.109 4.211 4.320 -0.000 0.000 0.209 131 K C 0.765 177.460 176.600 0.158 0.000 1.048 131 K CA 2.038 58.393 56.287 0.112 0.000 0.926 131 K CB -0.841 31.701 32.500 0.071 0.000 0.713 131 K HN 0.848 nan 8.250 nan 0.000 0.444 132 D N -2.814 117.710 120.400 0.207 0.000 2.433 132 D HA 0.511 5.151 4.640 -0.000 0.000 0.236 132 D C 0.818 177.132 176.300 0.024 0.000 1.026 132 D CA 0.400 54.475 54.000 0.124 0.000 0.884 132 D CB 2.050 42.928 40.800 0.129 0.000 1.384 132 D HN 0.096 nan 8.370 nan 0.000 0.477 133 K N 2.023 122.428 120.400 0.008 0.000 2.314 133 K HA 0.046 4.366 4.320 -0.000 0.000 0.198 133 K C 1.937 178.519 176.600 -0.031 0.000 1.045 133 K CA 0.894 57.177 56.287 -0.007 0.000 0.988 133 K CB -0.280 32.225 32.500 0.007 0.000 0.783 133 K HN 0.441 nan 8.250 nan 0.000 0.484 134 R N -0.157 120.312 120.500 -0.052 0.000 2.161 134 R HA 0.090 4.430 4.340 -0.000 0.000 0.213 134 R C 0.774 177.005 176.300 -0.114 0.000 1.055 134 R CA 1.053 57.111 56.100 -0.070 0.000 0.996 134 R CB 0.099 30.355 30.300 -0.075 0.000 0.901 134 R HN 0.580 nan 8.270 nan 0.000 0.456 135 R N -1.435 118.957 120.500 -0.179 0.000 2.781 135 R HA 0.477 4.817 4.340 -0.000 0.000 0.268 135 R C -1.264 174.836 176.300 -0.333 0.000 1.047 135 R CA -0.776 55.170 56.100 -0.257 0.000 0.925 135 R CB 0.662 30.735 30.300 -0.378 0.000 1.246 135 R HN -0.163 nan 8.270 nan 0.000 0.456 136 M N 0.862 120.259 119.600 -0.337 0.000 2.456 136 M HA 0.533 5.013 4.480 -0.000 0.000 0.324 136 M C -1.177 174.968 176.300 -0.257 0.000 1.124 136 M CA -0.605 54.487 55.300 -0.346 0.000 0.959 136 M CB 1.769 34.060 32.600 -0.515 0.000 1.692 136 M HN 0.407 nan 8.290 nan 0.000 0.444 137 F N 1.382 121.328 119.950 -0.006 0.000 2.403 137 F HA 0.323 4.850 4.527 0.000 0.000 0.326 137 F C 1.413 177.371 175.800 0.262 0.000 1.081 137 F CA -0.831 57.288 58.000 0.198 0.000 1.041 137 F CB 0.721 39.778 39.000 0.095 0.000 1.234 137 F HN 0.561 nan 8.300 nan 0.000 0.503 138 M N 0.126 120.054 119.600 0.547 0.000 2.195 138 M HA -0.159 4.321 4.480 -0.000 0.000 0.260 138 M C 1.954 178.457 176.300 0.339 0.000 1.066 138 M CA 1.506 57.064 55.300 0.431 0.000 1.089 138 M CB -1.704 30.975 32.600 0.131 0.000 1.377 138 M HN 0.677 nan 8.290 nan 0.000 0.411 139 T N 0.406 115.099 114.554 0.231 0.000 2.803 139 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 139 T C 1.359 176.108 174.700 0.081 0.000 1.052 139 T CA 1.223 63.400 62.100 0.129 0.000 1.136 139 T CB -0.229 68.683 68.868 0.073 0.000 0.864 139 T HN 0.513 nan 8.240 nan 0.000 0.467 140 E N -0.285 119.920 120.200 0.009 0.000 2.463 140 E HA 0.140 4.490 4.350 -0.000 0.000 0.191 140 E C -0.506 175.918 176.600 -0.295 0.000 1.083 140 E CA -0.119 56.191 56.400 -0.151 0.000 0.872 140 E CB 0.045 29.593 29.700 -0.254 0.000 0.966 140 E HN 0.396 nan 8.360 nan 0.000 0.491 141 F N 0.643 120.599 119.950 0.009 0.000 2.470 141 F HA 0.190 4.717 4.527 -0.000 0.000 0.329 141 F C 1.021 176.852 175.800 0.053 0.000 1.072 141 F CA -1.282 56.725 58.000 0.012 0.000 0.989 141 F CB 1.203 40.196 39.000 -0.011 0.000 1.193 141 F HN -0.199 nan 8.300 nan 0.000 0.481 142 S N 0.758 116.638 115.700 0.300 0.000 2.580 142 S HA 0.003 4.473 4.470 -0.000 0.000 0.266 142 S C 0.993 175.682 174.600 0.148 0.000 1.354 142 S CA -0.423 57.887 58.200 0.183 0.000 1.008 142 S CB 0.877 64.174 63.200 0.160 0.000 0.898 142 S HN 0.731 nan 8.310 nan 0.000 0.555 143 Q N 0.569 120.428 119.800 0.099 0.000 2.170 143 Q HA -0.172 4.168 4.340 -0.000 0.000 0.203 143 Q C 1.998 178.032 176.000 0.058 0.000 0.976 143 Q CA 2.267 58.113 55.803 0.071 0.000 0.858 143 Q CB -0.403 28.367 28.738 0.052 0.000 0.907 143 Q HN 0.928 nan 8.270 nan 0.000 0.433 144 E N -0.207 120.030 120.200 0.061 0.000 2.106 144 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 144 E C 1.426 178.045 176.600 0.031 0.000 0.984 144 E CA 1.249 57.676 56.400 0.045 0.000 0.806 144 E CB 0.022 29.751 29.700 0.048 0.000 0.750 144 E HN 0.545 nan 8.360 nan 0.000 0.458 145 E N -0.126 120.101 120.200 0.045 0.000 2.358 145 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 145 E C 2.046 178.576 176.600 -0.116 0.000 1.010 145 E CA 0.362 56.746 56.400 -0.027 0.000 0.856 145 E CB 0.138 29.846 29.700 0.013 0.000 0.795 145 E HN 0.382 nan 8.360 nan 0.000 0.504 146 Q N 0.401 120.178 119.800 -0.037 0.000 2.137 146 Q HA -0.059 4.281 4.340 -0.000 0.000 0.198 146 Q C 1.775 177.742 176.000 -0.054 0.000 0.960 146 Q CA 0.719 56.486 55.803 -0.059 0.000 0.847 146 Q CB 0.114 28.863 28.738 0.020 0.000 0.915 146 Q HN 0.178 nan 8.270 nan 0.000 0.448 147 N N 0.928 119.617 118.700 -0.018 0.000 2.171 147 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 147 N C 1.799 177.309 175.510 0.001 0.000 1.021 147 N CA 0.891 53.939 53.050 -0.003 0.000 0.854 147 N CB -0.118 38.376 38.487 0.012 0.000 0.994 147 N HN 0.223 nan 8.380 nan 0.000 0.426 148 I N 0.675 121.238 120.570 -0.012 0.000 2.194 148 I HA -0.265 3.905 4.170 -0.000 0.000 0.246 148 I C 1.963 178.084 176.117 0.007 0.000 1.093 148 I CA 1.016 62.317 61.300 0.002 0.000 1.355 148 I CB -0.173 37.808 38.000 -0.031 0.000 1.046 148 I HN -0.060 nan 8.210 nan 0.000 0.413 149 V N 0.889 120.760 119.914 -0.072 0.000 2.283 149 V HA -0.245 3.875 4.120 -0.000 0.000 0.243 149 V C 2.297 178.403 176.094 0.019 0.000 1.039 149 V CA 1.585 63.829 62.300 -0.093 0.000 1.016 149 V CB -0.442 31.241 31.823 -0.234 0.000 0.650 149 V HN 0.348 nan 8.190 nan 0.000 0.449 150 L N 0.310 121.531 121.223 -0.004 0.000 2.141 150 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 150 L C 2.356 179.257 176.870 0.052 0.000 1.094 150 L CA 1.240 56.097 54.840 0.027 0.000 0.763 150 L CB -0.733 41.329 42.059 0.005 0.000 0.908 150 L HN 0.395 nan 8.230 nan 0.000 0.437 151 N N -0.709 118.025 118.700 0.057 0.000 2.270 151 N HA -0.185 4.555 4.740 -0.000 0.000 0.181 151 N C 1.517 177.064 175.510 0.062 0.000 1.016 151 N CA 0.993 54.072 53.050 0.047 0.000 0.870 151 N CB -0.228 38.289 38.487 0.049 0.000 0.979 151 N HN 0.410 nan 8.380 nan 0.000 0.431 152 W N 1.899 123.181 121.300 -0.031 0.000 2.379 152 W HA 0.051 4.711 4.660 -0.000 0.000 0.307 152 W C 1.880 178.389 176.519 -0.016 0.000 1.200 152 W CA 0.841 58.175 57.345 -0.020 0.000 1.297 152 W CB -0.391 29.046 29.460 -0.038 0.000 1.140 152 W HN -0.067 nan 8.180 nan 0.000 0.507 153 L N 0.341 121.652 121.223 0.146 0.000 2.083 153 L HA -0.215 4.125 4.340 -0.000 0.000 0.209 153 L C 2.646 179.506 176.870 -0.018 0.000 1.083 153 L CA 1.428 56.298 54.840 0.050 0.000 0.752 153 L CB -0.841 41.350 42.059 0.220 0.000 0.899 153 L HN 0.025 nan 8.230 nan 0.000 0.433 154 E N 0.333 120.510 120.200 -0.038 0.000 2.047 154 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 154 E C 2.153 178.658 176.600 -0.159 0.000 0.987 154 E CA 1.108 57.464 56.400 -0.073 0.000 0.799 154 E CB 0.124 29.792 29.700 -0.054 0.000 0.752 154 E HN 0.174 nan 8.360 nan 0.000 0.449 155 K N 0.913 121.180 120.400 -0.222 0.000 2.103 155 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 155 K C 1.136 177.528 176.600 -0.346 0.000 1.048 155 K CA 1.117 57.247 56.287 -0.262 0.000 0.930 155 K CB 0.061 32.391 32.500 -0.284 0.000 0.716 155 K HN 0.020 nan 8.250 nan 0.000 0.444 156 N N -0.128 118.244 118.700 -0.547 0.000 2.328 156 N HA 0.039 4.779 4.740 -0.000 0.000 0.247 156 N C 0.747 176.029 175.510 -0.380 0.000 1.165 156 N CA -0.042 52.662 53.050 -0.576 0.000 0.873 156 N CB 0.606 38.450 38.487 -1.072 0.000 1.125 156 N HN 0.155 nan 8.380 nan 0.000 0.513 157 R N 0.734 121.118 120.500 -0.194 0.000 2.115 157 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 157 R C 1.526 177.820 176.300 -0.011 0.000 1.133 157 R CA 1.741 57.832 56.100 -0.016 0.000 0.935 157 R CB -0.229 29.982 30.300 -0.147 0.000 0.853 157 R HN -0.059 nan 8.270 nan 0.000 0.433 158 V N 1.143 121.000 119.914 -0.095 0.000 2.295 158 V HA -0.242 3.878 4.120 -0.000 0.000 0.246 158 V C 2.319 178.367 176.094 -0.077 0.000 1.049 158 V CA 1.728 63.984 62.300 -0.073 0.000 1.024 158 V CB -0.627 31.149 31.823 -0.077 0.000 0.648 158 V HN 0.388 nan 8.190 nan 0.000 0.447 159 L N -0.007 121.130 121.223 -0.144 0.000 2.042 159 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 159 L C 2.319 179.034 176.870 -0.258 0.000 1.076 159 L CA 1.914 56.656 54.840 -0.163 0.000 0.749 159 L CB -0.469 41.462 42.059 -0.213 0.000 0.893 159 L HN 0.128 nan 8.230 nan 0.000 0.432 160 V N -0.748 118.899 119.914 -0.444 0.000 2.307 160 V HA -0.247 3.873 4.120 -0.000 0.000 0.245 160 V C 2.454 178.454 176.094 -0.157 0.000 1.045 160 V CA 1.678 63.595 62.300 -0.638 0.000 1.024 160 V CB -0.623 30.717 31.823 -0.805 0.000 0.651 160 V HN 0.492 nan 8.190 nan 0.000 0.449 161 L N 0.739 122.022 121.223 0.101 0.000 2.042 161 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 161 L C 2.713 179.633 176.870 0.082 0.000 1.076 161 L CA 2.783 57.736 54.840 0.188 0.000 0.749 161 L CB -0.778 41.375 42.059 0.157 0.000 0.893 161 L HN 0.631 nan 8.230 nan 0.000 0.432 162 T N -4.600 109.983 114.554 0.049 0.000 2.770 162 T HA -0.143 4.207 4.350 -0.000 0.000 0.263 162 T C 1.695 176.447 174.700 0.088 0.000 1.039 162 T CA 1.099 63.231 62.100 0.052 0.000 1.142 162 T CB -0.645 68.243 68.868 0.034 0.000 0.868 162 T HN 0.254 nan 8.240 nan 0.000 0.435 163 D N 1.781 122.266 120.400 0.141 0.000 2.218 163 D HA -0.023 4.617 4.640 -0.000 0.000 0.204 163 D C 2.041 178.455 176.300 0.189 0.000 0.976 163 D CA 1.145 55.285 54.000 0.234 0.000 0.853 163 D CB -0.248 40.856 40.800 0.507 0.000 0.939 163 D HN 0.738 nan 8.370 nan 0.000 0.481 164 I N -3.219 117.413 120.570 0.104 0.000 3.228 164 I HA 0.006 4.176 4.170 -0.000 0.000 0.279 164 I C 1.488 177.615 176.117 0.017 0.000 1.221 164 I CA 0.244 61.545 61.300 0.002 0.000 1.458 164 I CB 0.221 38.054 38.000 -0.279 0.000 1.105 164 I HN -0.151 nan 8.210 nan 0.000 0.445 165 L N 1.799 123.045 121.223 0.039 0.000 2.349 165 L HA 0.182 4.522 4.340 -0.000 0.000 0.200 165 L C 2.658 179.556 176.870 0.048 0.000 1.064 165 L CA 1.632 56.495 54.840 0.039 0.000 0.821 165 L CB -0.678 41.414 42.059 0.055 0.000 1.027 165 L HN 0.384 nan 8.230 nan 0.000 0.476 166 R N -1.230 119.301 120.500 0.051 0.000 2.195 166 R HA 0.448 4.788 4.340 -0.000 0.000 0.197 166 R C 1.040 177.379 176.300 0.066 0.000 0.990 166 R CA 0.770 56.896 56.100 0.043 0.000 1.048 166 R CB -0.056 30.254 30.300 0.016 0.000 0.997 166 R HN 0.156 nan 8.270 nan 0.000 0.502 167 G N 0.862 109.712 108.800 0.085 0.000 2.615 167 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 167 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 167 G C -1.136 173.818 174.900 0.090 0.000 1.339 167 G CA -0.210 44.953 45.100 0.106 0.000 0.884 167 G HN 0.364 nan 8.290 nan 0.000 0.559 168 R N -0.678 119.880 120.500 0.097 0.000 2.799 168 R HA 0.678 5.018 4.340 -0.000 0.000 0.270 168 R C 0.318 176.667 176.300 0.082 0.000 1.010 168 R CA -0.060 56.086 56.100 0.076 0.000 0.916 168 R CB 1.657 32.002 30.300 0.075 0.000 1.228 168 R HN 2.673 nan 8.270 nan 0.000 0.469 169 G N 1.069 109.900 108.800 0.052 0.000 2.712 169 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.683 169 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.683 169 G C -0.036 174.856 174.900 -0.013 0.000 1.320 169 G CA 0.089 45.217 45.100 0.046 0.000 0.847 169 G HN 0.731 nan 8.290 nan 0.000 0.553 170 D N -1.025 119.333 120.400 -0.070 0.000 2.265 170 D HA 0.006 4.646 4.640 -0.000 0.000 0.208 170 D C 1.660 177.686 176.300 -0.455 0.000 0.977 170 D CA 1.371 55.215 54.000 -0.260 0.000 0.871 170 D CB -0.123 40.478 40.800 -0.332 0.000 0.925 170 D HN 0.301 nan 8.370 nan 0.000 0.485 171 F N 0.215 120.052 119.950 -0.188 0.000 2.730 171 F HA 0.465 4.992 4.527 -0.000 0.000 0.295 171 F C 0.847 176.593 175.800 -0.090 0.000 1.143 171 F CA -0.535 57.314 58.000 -0.252 0.000 1.367 171 F CB -0.202 38.382 39.000 -0.694 0.000 0.970 171 F HN -0.119 nan 8.300 nan 0.000 0.514 172 A N 0.624 123.474 122.820 0.051 0.000 2.366 172 A HA 0.642 4.962 4.320 -0.000 0.000 0.249 172 A C 0.507 178.125 177.584 0.057 0.000 1.084 172 A CA -0.137 51.940 52.037 0.066 0.000 0.794 172 A CB 0.050 19.068 19.000 0.029 0.000 1.034 172 A HN 0.317 nan 8.150 nan 0.000 0.491 173 A N 0.096 122.955 122.820 0.065 0.000 2.450 173 A HA 0.456 4.776 4.320 -0.000 0.000 0.255 173 A C 0.655 178.238 177.584 -0.002 0.000 1.096 173 A CA 0.371 52.445 52.037 0.061 0.000 0.778 173 A CB 0.187 19.227 19.000 0.066 0.000 1.031 173 A HN 0.919 nan 8.150 nan 0.000 0.494 174 E N 1.160 121.359 120.200 -0.001 0.000 2.434 174 E HA 0.208 4.558 4.350 -0.000 0.000 0.207 174 E C -0.856 175.421 176.600 -0.537 0.000 0.929 174 E CA 0.428 56.700 56.400 -0.213 0.000 1.001 174 E CB 0.244 29.884 29.700 -0.099 0.000 1.016 174 E HN 0.712 nan 8.360 nan 0.000 0.502 175 W N -0.880 120.423 121.300 0.005 0.000 3.107 175 W HA 0.627 5.287 4.660 -0.000 0.000 0.331 175 W C -1.230 175.280 176.519 -0.015 0.000 1.204 175 W CA -0.854 56.485 57.345 -0.010 0.000 1.184 175 W CB 1.397 30.841 29.460 -0.028 0.000 1.421 175 W HN -0.408 nan 8.180 nan 0.000 0.544 176 V N 3.313 123.350 119.914 0.205 0.000 2.588 176 V HA 0.534 4.654 4.120 -0.000 0.000 0.304 176 V C -0.955 175.171 176.094 0.054 0.000 1.042 176 V CA -1.109 61.254 62.300 0.106 0.000 0.877 176 V CB 1.754 33.627 31.823 0.082 0.000 0.996 176 V HN 0.515 nan 8.190 nan 0.000 0.425 177 L N 5.448 126.666 121.223 -0.007 0.000 2.343 177 L HA 0.722 5.062 4.340 -0.000 0.000 0.278 177 L C -1.130 175.714 176.870 -0.044 0.000 0.996 177 L CA -0.446 54.331 54.840 -0.105 0.000 0.831 177 L CB 1.749 43.657 42.059 -0.252 0.000 1.232 177 L HN 0.475 nan 8.230 nan 0.000 0.413 178 V N 4.114 123.991 119.914 -0.061 0.000 2.435 178 V HA 0.694 4.814 4.120 -0.000 0.000 0.290 178 V C 0.206 176.346 176.094 0.077 0.000 1.030 178 V CA -0.467 61.825 62.300 -0.013 0.000 0.881 178 V CB 1.558 33.333 31.823 -0.081 0.000 0.983 178 V HN 0.834 nan 8.190 nan 0.000 0.445 179 A N 4.404 127.276 122.820 0.086 0.000 2.291 179 A HA 0.671 4.991 4.320 -0.000 0.000 0.311 179 A C -0.490 177.052 177.584 -0.069 0.000 1.224 179 A CA -0.527 51.471 52.037 -0.065 0.000 0.821 179 A CB 0.940 19.943 19.000 0.005 0.000 1.172 179 A HN 0.809 nan 8.150 nan 0.000 0.494 180 Q N 2.312 122.058 119.800 -0.090 0.000 2.325 180 Q HA 0.505 4.845 4.340 -0.000 0.000 0.262 180 Q C -1.173 174.687 176.000 -0.234 0.000 0.968 180 Q CA -0.327 55.423 55.803 -0.088 0.000 0.877 180 Q CB 0.800 29.503 28.738 -0.059 0.000 1.253 180 Q HN 0.616 nan 8.270 nan 0.000 0.448 181 K N 3.372 123.675 120.400 -0.162 0.000 2.604 181 K HA 0.419 4.739 4.320 -0.000 0.000 0.247 181 K C -1.556 174.987 176.600 -0.094 0.000 0.956 181 K CA -0.598 55.596 56.287 -0.156 0.000 0.896 181 K CB 2.012 34.436 32.500 -0.126 0.000 1.131 181 K HN 0.345 nan 8.250 nan 0.000 0.440 182 V N 2.411 122.267 119.914 -0.096 0.000 2.376 182 V HA 0.217 4.337 4.120 -0.000 0.000 0.287 182 V C 0.629 176.691 176.094 -0.053 0.000 1.015 182 V CA -0.438 61.823 62.300 -0.065 0.000 0.834 182 V CB 0.776 32.558 31.823 -0.069 0.000 1.001 182 V HN 1.012 nan 8.190 nan 0.000 0.428 183 S N 3.997 119.676 115.700 -0.035 0.000 4.158 183 S HA -0.394 4.076 4.470 -0.000 0.000 0.553 183 S C 1.742 176.329 174.600 -0.021 0.000 1.866 183 S CA 2.414 60.600 58.200 -0.024 0.000 4.249 183 S CB -1.286 61.900 63.200 -0.023 0.000 0.211 183 S HN 1.330 nan 8.310 nan 0.000 0.455 184 N N 1.538 120.224 118.700 -0.023 0.000 2.414 184 N HA 0.247 4.987 4.740 -0.000 0.000 0.177 184 N C 0.251 175.746 175.510 -0.025 0.000 1.062 184 N CA 0.653 53.694 53.050 -0.015 0.000 0.890 184 N CB -0.286 38.196 38.487 -0.009 0.000 1.070 184 N HN 0.654 nan 8.380 nan 0.000 0.454 185 N N 0.945 119.618 118.700 -0.046 0.000 2.530 185 N HA 0.541 5.281 4.740 -0.000 0.000 0.273 185 N C -0.933 174.504 175.510 -0.123 0.000 1.173 185 N CA 0.233 53.242 53.050 -0.069 0.000 0.967 185 N CB 1.618 40.057 38.487 -0.080 0.000 1.109 185 N HN 0.581 nan 8.380 nan 0.000 0.453 186 A N 2.140 124.860 122.820 -0.166 0.000 2.429 186 A HA 0.513 4.833 4.320 -0.000 0.000 0.289 186 A C -0.557 176.720 177.584 -0.512 0.000 1.043 186 A CA -0.929 50.884 52.037 -0.373 0.000 0.722 186 A CB 1.268 20.042 19.000 -0.376 0.000 1.243 186 A HN 0.816 nan 8.150 nan 0.000 0.415 187 R N 1.506 121.680 120.500 -0.544 0.000 2.795 187 R HA 0.818 5.158 4.340 -0.000 0.000 0.275 187 R C -1.414 174.840 176.300 -0.077 0.000 0.981 187 R CA -0.811 55.170 56.100 -0.199 0.000 0.917 187 R CB 1.713 31.983 30.300 -0.050 0.000 1.202 187 R HN 0.627 nan 8.270 nan 0.000 0.469 188 W N 1.722 123.288 121.300 0.442 0.000 2.864 188 W HA 0.599 5.259 4.660 0.000 0.000 0.343 188 W C -0.920 175.785 176.519 0.310 0.000 1.109 188 W CA -1.071 56.525 57.345 0.419 0.000 1.192 188 W CB 2.250 32.035 29.460 0.542 0.000 1.426 188 W HN 0.385 nan 8.180 nan 0.000 0.529 189 I N 2.409 123.078 120.570 0.165 0.000 2.722 189 I HA 0.532 4.702 4.170 -0.000 0.000 0.295 189 I C -1.866 174.192 176.117 -0.099 0.000 1.161 189 I CA -0.869 60.384 61.300 -0.078 0.000 1.032 189 I CB 2.060 39.655 38.000 -0.674 0.000 1.244 189 I HN 0.214 nan 8.210 nan 0.000 0.421 190 L N 7.256 128.463 121.223 -0.026 0.000 2.381 190 L HA 0.748 5.088 4.340 -0.000 0.000 0.274 190 L C -1.381 175.558 176.870 0.115 0.000 0.988 190 L CA -0.163 54.660 54.840 -0.029 0.000 0.824 190 L CB 1.119 43.098 42.059 -0.133 0.000 1.263 190 L HN 0.509 nan 8.230 nan 0.000 0.410 191 R N 3.391 124.000 120.500 0.181 0.000 2.621 191 R HA 0.370 4.710 4.340 -0.000 0.000 0.284 191 R C -0.834 175.586 176.300 0.200 0.000 0.998 191 R CA -0.847 55.367 56.100 0.191 0.000 0.895 191 R CB 1.681 32.015 30.300 0.057 0.000 1.195 191 R HN 0.749 nan 8.270 nan 0.000 0.450 192 N N 1.593 120.285 118.700 -0.013 0.000 2.441 192 N HA -0.060 4.680 4.740 -0.000 0.000 0.251 192 N C 1.050 176.377 175.510 -0.306 0.000 1.242 192 N CA -0.039 52.647 53.050 -0.606 0.000 0.898 192 N CB 0.866 38.867 38.487 -0.811 0.000 1.100 192 N HN 0.514 nan 8.380 nan 0.000 0.443 193 I N 3.344 123.704 120.570 -0.349 0.000 2.423 193 I HA -0.243 3.927 4.170 -0.000 0.000 0.254 193 I C 1.516 177.567 176.117 -0.109 0.000 1.151 193 I CA 1.193 62.399 61.300 -0.157 0.000 1.421 193 I CB -0.411 37.504 38.000 -0.142 0.000 1.079 193 I HN 0.555 nan 8.210 nan 0.000 0.431 194 N N 0.730 119.334 118.700 -0.160 0.000 2.166 194 N HA -0.169 4.571 4.740 -0.000 0.000 0.186 194 N C 1.685 177.161 175.510 -0.057 0.000 1.019 194 N CA 1.440 54.430 53.050 -0.101 0.000 0.856 194 N CB -0.233 38.183 38.487 -0.118 0.000 0.993 194 N HN 0.543 nan 8.380 nan 0.000 0.426 195 E N -0.209 119.956 120.200 -0.059 0.000 2.216 195 E HA -0.000 4.350 4.350 -0.000 0.000 0.192 195 E C 1.717 178.330 176.600 0.021 0.000 0.988 195 E CA 0.346 56.734 56.400 -0.021 0.000 0.834 195 E CB 0.204 29.891 29.700 -0.023 0.000 0.772 195 E HN 0.066 nan 8.360 nan 0.000 0.479 196 V N 1.398 121.341 119.914 0.048 0.000 2.453 196 V HA -0.203 3.917 4.120 -0.000 0.000 0.247 196 V C 2.203 178.421 176.094 0.207 0.000 1.048 196 V CA 1.242 63.639 62.300 0.162 0.000 1.049 196 V CB -0.298 31.639 31.823 0.191 0.000 0.672 196 V HN 0.266 nan 8.190 nan 0.000 0.457 197 L N -0.168 121.120 121.223 0.108 0.000 2.046 197 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 197 L C 2.672 179.569 176.870 0.045 0.000 1.077 197 L CA 1.796 56.687 54.840 0.085 0.000 0.747 197 L CB -0.602 41.473 42.059 0.027 0.000 0.896 197 L HN 0.384 nan 8.230 nan 0.000 0.432 198 Q N -0.332 119.479 119.800 0.017 0.000 2.050 198 Q HA -0.278 4.062 4.340 -0.000 0.000 0.202 198 Q C 2.213 178.193 176.000 -0.032 0.000 0.980 198 Q CA 1.945 57.740 55.803 -0.014 0.000 0.840 198 Q CB -0.429 28.302 28.738 -0.011 0.000 0.898 198 Q HN 0.520 nan 8.270 nan 0.000 0.424 199 H N -1.278 117.722 119.070 -0.116 0.000 2.333 199 H HA -0.124 4.432 4.556 -0.000 0.000 0.302 199 H C 1.037 176.206 175.328 -0.264 0.000 1.075 199 H CA 1.682 57.589 56.048 -0.235 0.000 1.348 199 H CB -0.071 29.469 29.762 -0.371 0.000 1.393 199 H HN 0.402 nan 8.280 nan 0.000 0.509 200 Y N 0.114 120.320 120.300 -0.158 0.000 2.561 200 Y HA 0.111 4.661 4.550 -0.000 0.000 0.291 200 Y C 2.606 178.402 175.900 -0.173 0.000 1.141 200 Y CA 0.711 58.705 58.100 -0.177 0.000 1.303 200 Y CB -0.009 38.468 38.460 0.028 0.000 1.015 200 Y HN 0.291 nan 8.280 nan 0.000 0.547 201 G N -1.187 107.576 108.800 -0.062 0.000 3.042 201 G HA2 0.016 3.976 3.960 -0.000 0.000 0.212 201 G HA3 0.016 3.976 3.960 -0.000 0.000 0.212 201 G C 0.494 175.273 174.900 -0.202 0.000 1.166 201 G CA -0.076 44.934 45.100 -0.150 0.000 0.767 201 G HN 0.120 nan 8.290 nan 0.000 0.546 202 S N -0.264 115.312 115.700 -0.207 0.000 2.617 202 S HA 0.641 5.111 4.470 -0.000 0.000 0.269 202 S C 0.715 175.208 174.600 -0.178 0.000 1.292 202 S CA 0.540 58.626 58.200 -0.190 0.000 1.010 202 S CB 1.121 64.198 63.200 -0.205 0.000 0.944 202 S HN 1.253 nan 8.310 nan 0.000 0.536 203 G N 1.968 110.686 108.800 -0.137 0.000 2.631 203 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.504 203 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.504 203 G C -1.184 173.648 174.900 -0.113 0.000 1.306 203 G CA -0.270 44.765 45.100 -0.108 0.000 0.897 203 G HN 0.874 nan 8.290 nan 0.000 0.520 204 D N -1.258 119.093 120.400 -0.082 0.000 2.387 204 D HA 0.653 5.293 4.640 -0.000 0.000 0.255 204 D C 0.402 176.661 176.300 -0.069 0.000 1.081 204 D CA -0.943 53.013 54.000 -0.073 0.000 0.994 204 D CB 1.116 41.891 40.800 -0.042 0.000 1.127 204 D HN 0.624 nan 8.370 nan 0.000 0.513 205 I N 1.109 121.648 120.570 -0.050 0.000 2.359 205 I HA 0.371 4.541 4.170 -0.000 0.000 0.284 205 I C -0.286 175.841 176.117 0.017 0.000 1.018 205 I CA -0.252 61.048 61.300 -0.000 0.000 1.173 205 I CB 0.587 38.600 38.000 0.022 0.000 1.326 205 I HN 0.599 nan 8.210 nan 0.000 0.462 206 S N 6.327 122.044 115.700 0.028 0.000 2.688 206 S HA 0.612 5.082 4.470 -0.000 0.000 0.275 206 S C -0.921 173.695 174.600 0.026 0.000 1.175 206 S CA -0.992 57.220 58.200 0.020 0.000 0.818 206 S CB 1.510 64.718 63.200 0.013 0.000 1.157 206 S HN 0.181 nan 8.310 nan 0.000 0.482 207 L N 2.672 123.908 121.223 0.022 0.000 2.453 207 L HA 0.563 4.903 4.340 -0.000 0.000 0.261 207 L C 1.216 178.113 176.870 0.045 0.000 1.179 207 L CA 0.216 55.075 54.840 0.031 0.000 0.813 207 L CB 0.971 43.052 42.059 0.037 0.000 1.110 207 L HN 1.106 nan 8.230 nan 0.000 0.466 208 S N 1.276 117.014 115.700 0.064 0.000 2.730 208 S HA 0.526 4.996 4.470 -0.000 0.000 0.284 208 S C -1.832 172.798 174.600 0.050 0.000 1.153 208 S CA -1.048 57.191 58.200 0.064 0.000 0.995 208 S CB 1.021 64.276 63.200 0.092 0.000 1.058 208 S HN 0.468 nan 8.310 nan 0.000 0.552 209 P HA -0.017 nan 4.420 nan 0.000 0.215 209 P C 0.839 178.132 177.300 -0.012 0.000 1.157 209 P CA 1.209 64.313 63.100 0.006 0.000 0.868 209 P CB 0.036 31.733 31.700 -0.004 0.000 0.788 210 R N -1.623 118.872 120.500 -0.008 0.000 2.356 210 R HA 0.339 4.679 4.340 -0.000 0.000 0.234 210 R C 0.872 177.153 176.300 -0.032 0.000 0.929 210 R CA 0.613 56.667 56.100 -0.077 0.000 1.084 210 R CB -0.315 29.933 30.300 -0.086 0.000 1.105 210 R HN 0.197 nan 8.270 nan 0.000 0.515 211 G N 0.024 108.887 108.800 0.104 0.000 2.134 211 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.209 211 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.209 211 G C 0.166 175.323 174.900 0.428 0.000 0.993 211 G CA 0.038 45.299 45.100 0.268 0.000 0.669 211 G HN 0.308 nan 8.290 nan 0.000 0.519 212 S N -0.980 114.920 115.700 0.334 0.000 2.590 212 S HA 0.844 5.314 4.470 -0.000 0.000 0.282 212 S C 0.316 174.994 174.600 0.130 0.000 1.136 212 S CA -0.329 58.095 58.200 0.373 0.000 1.030 212 S CB 0.822 64.235 63.200 0.355 0.000 1.195 212 S HN 0.419 nan 8.310 nan 0.000 0.506 213 I N 1.921 122.537 120.570 0.076 0.000 2.466 213 I HA 0.347 4.517 4.170 -0.000 0.000 0.289 213 I C -0.827 175.343 176.117 0.089 0.000 1.026 213 I CA -0.606 60.698 61.300 0.007 0.000 1.078 213 I CB 1.558 39.480 38.000 -0.130 0.000 1.249 213 I HN 0.361 nan 8.210 nan 0.000 0.429 214 N N 5.823 124.583 118.700 0.099 0.000 2.420 214 N HA 0.203 4.943 4.740 -0.000 0.000 0.249 214 N C -1.079 174.540 175.510 0.181 0.000 1.033 214 N CA -0.177 52.951 53.050 0.130 0.000 0.944 214 N CB 1.447 39.984 38.487 0.083 0.000 1.113 214 N HN 0.438 nan 8.380 nan 0.000 0.502 215 F N 2.969 122.950 119.950 0.053 0.000 2.318 215 F HA 0.360 4.887 4.527 -0.000 0.000 0.356 215 F C 1.171 177.002 175.800 0.052 0.000 1.109 215 F CA -0.218 57.814 58.000 0.053 0.000 1.234 215 F CB -0.330 38.732 39.000 0.104 0.000 1.545 215 F HN 0.713 nan 8.300 nan 0.000 0.534 216 G N 4.977 113.662 108.800 -0.191 0.000 2.591 216 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.298 216 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.298 216 G C 0.964 175.841 174.900 -0.038 0.000 1.195 216 G CA 0.274 45.258 45.100 -0.193 0.000 0.989 216 G HN 0.597 nan 8.290 nan 0.000 0.551 217 R N -0.286 120.213 120.500 -0.001 0.000 2.388 217 R HA 0.412 4.752 4.340 -0.000 0.000 0.247 217 R C 0.145 176.599 176.300 0.257 0.000 0.931 217 R CA 0.009 56.173 56.100 0.106 0.000 1.082 217 R CB 0.545 30.841 30.300 -0.008 0.000 1.135 217 R HN 0.240 nan 8.270 nan 0.000 0.525 218 V N 0.784 120.853 119.914 0.258 0.000 2.532 218 V HA 0.243 4.363 4.120 -0.000 0.000 0.295 218 V C 0.332 176.612 176.094 0.310 0.000 1.041 218 V CA -0.393 62.094 62.300 0.311 0.000 0.926 218 V CB 2.061 34.150 31.823 0.442 0.000 0.992 218 V HN 0.026 nan 8.190 nan 0.000 0.457 219 T N 5.515 120.229 114.554 0.265 0.000 2.824 219 T HA 0.654 5.004 4.350 -0.000 0.000 0.280 219 T C -0.373 174.397 174.700 0.118 0.000 0.995 219 T CA -0.124 62.107 62.100 0.218 0.000 1.009 219 T CB 0.792 69.822 68.868 0.270 0.000 0.955 219 T HN 0.386 nan 8.240 nan 0.000 0.452 220 I N 4.120 124.708 120.570 0.030 0.000 2.378 220 I HA 0.488 4.658 4.170 -0.000 0.000 0.291 220 I C 0.118 176.271 176.117 0.061 0.000 0.992 220 I CA -0.765 60.423 61.300 -0.187 0.000 1.154 220 I CB 1.443 39.218 38.000 -0.375 0.000 1.315 220 I HN 0.636 nan 8.210 nan 0.000 0.448 221 Q N 5.815 125.639 119.800 0.040 0.000 2.615 221 Q HA 0.522 4.862 4.340 -0.000 0.000 0.298 221 Q C -0.928 175.005 176.000 -0.111 0.000 1.023 221 Q CA -1.213 54.661 55.803 0.118 0.000 0.768 221 Q CB 1.946 30.738 28.738 0.088 0.000 1.500 221 Q HN 0.591 nan 8.270 nan 0.000 0.441 222 R N 0.957 121.229 120.500 -0.379 0.000 2.442 222 R HA 0.038 4.378 4.340 -0.000 0.000 0.291 222 R C 0.741 176.912 176.300 -0.216 0.000 1.069 222 R CA -0.112 55.740 56.100 -0.414 0.000 1.022 222 R CB 0.780 30.741 30.300 -0.565 0.000 0.976 222 R HN 0.774 nan 8.270 nan 0.000 0.443 223 K N 4.084 124.377 120.400 -0.178 0.000 2.044 223 K HA -0.128 4.192 4.320 -0.000 0.000 0.210 223 K C 0.730 177.258 176.600 -0.120 0.000 1.049 223 K CA 1.968 58.168 56.287 -0.146 0.000 0.927 223 K CB -0.717 31.679 32.500 -0.174 0.000 0.713 223 K HN 0.964 nan 8.250 nan 0.000 0.443 224 G N -1.348 107.377 108.800 -0.124 0.000 2.692 224 G HA2 0.020 3.980 3.960 -0.000 0.000 0.248 224 G HA3 0.020 3.980 3.960 -0.000 0.000 0.248 224 G C 0.873 175.735 174.900 -0.064 0.000 1.340 224 G CA 0.302 45.349 45.100 -0.088 0.000 0.896 224 G HN 1.197 nan 8.290 nan 0.000 0.570 225 G N -0.795 107.983 108.800 -0.037 0.000 2.596 225 G HA2 0.057 4.017 3.960 -0.000 0.000 0.295 225 G HA3 0.057 4.017 3.960 -0.000 0.000 0.295 225 G C 0.451 175.333 174.900 -0.030 0.000 1.240 225 G CA 1.198 46.282 45.100 -0.025 0.000 0.985 225 G HN 2.484 nan 8.290 nan 0.000 0.555 226 D N 0.197 120.579 120.400 -0.030 0.000 2.751 226 D HA -0.177 4.463 4.640 -0.000 0.000 0.233 226 D C 1.021 177.313 176.300 -0.013 0.000 1.149 226 D CA 1.673 55.657 54.000 -0.027 0.000 0.682 226 D CB -1.252 39.522 40.800 -0.043 0.000 1.068 226 D HN 1.044 nan 8.370 nan 0.000 0.429 227 N N -0.807 117.889 118.700 -0.007 0.000 2.678 227 N HA -0.273 4.467 4.740 -0.000 0.000 0.249 227 N C 0.998 176.508 175.510 -0.001 0.000 1.119 227 N CA 2.396 55.445 53.050 -0.002 0.000 0.718 227 N CB -1.153 37.334 38.487 0.001 0.000 1.060 227 N HN 0.961 nan 8.380 nan 0.000 0.552 228 G N -0.942 107.855 108.800 -0.005 0.000 2.147 228 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.244 228 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.244 228 G C 0.327 175.231 174.900 0.006 0.000 1.005 228 G CA 0.670 45.768 45.100 -0.003 0.000 0.713 228 G HN 0.635 nan 8.290 nan 0.000 0.515 229 R N -0.685 119.820 120.500 0.008 0.000 2.652 229 R HA 0.434 4.774 4.340 -0.000 0.000 0.271 229 R C 1.317 177.650 176.300 0.054 0.000 1.129 229 R CA -0.249 55.868 56.100 0.028 0.000 1.200 229 R CB 0.310 30.626 30.300 0.027 0.000 1.146 229 R HN 0.119 nan 8.270 nan 0.000 0.581 230 E N 0.324 120.588 120.200 0.108 0.000 2.204 230 E HA -0.168 4.182 4.350 -0.000 0.000 0.195 230 E C 1.742 178.516 176.600 0.289 0.000 0.990 230 E CA 1.648 58.174 56.400 0.210 0.000 0.821 230 E CB -0.160 29.691 29.700 0.253 0.000 0.750 230 E HN 0.667 nan 8.360 nan 0.000 0.477 231 T N -1.309 113.327 114.554 0.135 0.000 2.977 231 T HA -0.109 4.241 4.350 -0.000 0.000 0.271 231 T C 1.715 176.284 174.700 -0.218 0.000 1.105 231 T CA 1.272 63.277 62.100 -0.159 0.000 1.116 231 T CB -0.261 68.528 68.868 -0.131 0.000 0.878 231 T HN 0.197 nan 8.240 nan 0.000 0.509 232 A N 1.622 124.390 122.820 -0.086 0.000 2.067 232 A HA 0.012 4.332 4.320 -0.000 0.000 0.219 232 A C 2.078 179.597 177.584 -0.108 0.000 1.158 232 A CA 1.169 53.147 52.037 -0.098 0.000 0.661 232 A CB -0.460 18.505 19.000 -0.058 0.000 0.801 232 A HN 0.600 nan 8.150 nan 0.000 0.452 233 N N -0.247 118.427 118.700 -0.043 0.000 2.449 233 N HA 0.097 4.837 4.740 -0.000 0.000 0.191 233 N C 0.391 175.889 175.510 -0.021 0.000 1.161 233 N CA 0.314 53.371 53.050 0.012 0.000 0.863 233 N CB -0.187 38.402 38.487 0.171 0.000 0.980 233 N HN 0.566 nan 8.380 nan 0.000 0.458 234 M N 0.150 119.611 119.600 -0.232 0.000 2.114 234 M HA 0.165 4.645 4.480 -0.000 0.000 0.293 234 M C 0.003 176.244 176.300 -0.098 0.000 1.201 234 M CA -0.616 54.524 55.300 -0.266 0.000 1.107 234 M CB 0.779 33.041 32.600 -0.563 0.000 1.405 234 M HN -0.119 nan 8.290 nan 0.000 0.486 235 L N 1.506 122.751 121.223 0.038 0.000 2.272 235 L HA 0.330 4.670 4.340 -0.000 0.000 0.289 235 L C -0.628 176.271 176.870 0.047 0.000 1.032 235 L CA 0.189 55.057 54.840 0.047 0.000 0.810 235 L CB 1.094 43.231 42.059 0.130 0.000 1.205 235 L HN 0.596 nan 8.230 nan 0.000 0.422 236 Q N 3.681 123.430 119.800 -0.084 0.000 2.342 236 Q HA 0.470 4.810 4.340 -0.000 0.000 0.267 236 Q C -1.732 174.194 176.000 -0.123 0.000 1.038 236 Q CA -0.696 55.094 55.803 -0.022 0.000 0.832 236 Q CB 1.562 30.256 28.738 -0.072 0.000 1.323 236 Q HN 0.569 nan 8.270 nan 0.000 0.448 237 F N 2.081 122.034 119.950 0.005 0.000 2.450 237 F HA 0.552 5.079 4.527 -0.000 0.000 0.332 237 F C 0.211 175.981 175.800 -0.051 0.000 1.093 237 F CA -0.533 57.471 58.000 0.008 0.000 1.003 237 F CB 1.422 40.445 39.000 0.037 0.000 1.151 237 F HN 0.242 nan 8.300 nan 0.000 0.474 238 K N 3.934 124.401 120.400 0.112 0.000 2.477 238 K HA 0.753 5.073 4.320 -0.000 0.000 0.255 238 K C -0.932 175.711 176.600 0.071 0.000 0.952 238 K CA -0.674 55.592 56.287 -0.034 0.000 0.826 238 K CB 3.253 35.572 32.500 -0.301 0.000 1.331 238 K HN 0.763 nan 8.250 nan 0.000 0.437 239 I N -2.583 118.006 120.570 0.031 0.000 3.279 239 I HA 0.472 4.642 4.170 -0.000 0.000 0.315 239 I C -1.317 174.911 176.117 0.185 0.000 1.225 239 I CA -0.867 60.475 61.300 0.070 0.000 0.947 239 I CB 2.508 40.333 38.000 -0.292 0.000 1.293 239 I HN 0.279 nan 8.210 nan 0.000 0.468 240 D N 2.668 123.235 120.400 0.278 0.000 2.460 240 D HA 0.452 5.092 4.640 -0.000 0.000 0.232 240 D C -2.069 174.418 176.300 0.311 0.000 1.079 240 D CA -2.374 51.799 54.000 0.289 0.000 0.864 240 D CB 1.854 42.822 40.800 0.280 0.000 1.048 240 D HN 0.247 nan 8.370 nan 0.000 0.523 241 P HA -0.152 nan 4.420 nan 0.000 0.217 241 P C 1.417 178.864 177.300 0.246 0.000 1.148 241 P CA 1.543 64.774 63.100 0.218 0.000 0.828 241 P CB 0.109 31.886 31.700 0.127 0.000 0.783 242 T N -2.590 112.124 114.554 0.267 0.000 2.803 242 T HA -0.194 4.156 4.350 -0.000 0.000 0.269 242 T C 1.609 176.491 174.700 0.304 0.000 1.052 242 T CA 1.172 63.486 62.100 0.357 0.000 1.136 242 T CB -1.013 67.997 68.868 0.237 0.000 0.864 242 T HN 0.232 nan 8.240 nan 0.000 0.467 243 E N 0.460 120.784 120.200 0.207 0.000 2.273 243 E HA -0.070 4.280 4.350 -0.000 0.000 0.198 243 E C 1.712 178.207 176.600 -0.174 0.000 1.002 243 E CA 0.564 56.995 56.400 0.053 0.000 0.828 243 E CB -0.248 29.532 29.700 0.132 0.000 0.747 243 E HN 0.321 nan 8.360 nan 0.000 0.491 244 L N -0.487 120.683 121.223 -0.089 0.000 2.376 244 L HA -0.071 4.269 4.340 -0.000 0.000 0.219 244 L C 1.492 178.243 176.870 -0.198 0.000 1.133 244 L CA 1.291 56.003 54.840 -0.213 0.000 0.816 244 L CB -0.402 41.583 42.059 -0.123 0.000 0.933 244 L HN 0.091 nan 8.230 nan 0.000 0.449 245 F N -0.238 119.686 119.950 -0.043 0.000 2.259 245 F HA -0.123 4.404 4.527 0.000 0.000 0.298 245 F C 2.079 177.860 175.800 -0.031 0.000 1.088 245 F CA 1.099 59.092 58.000 -0.011 0.000 1.358 245 F CB -0.181 38.822 39.000 0.006 0.000 1.040 245 F HN 0.163 nan 8.300 nan 0.000 0.505 246 D N 0.497 120.967 120.400 0.116 0.000 2.349 246 D HA 0.082 4.722 4.640 -0.000 0.000 0.215 246 D C 1.049 177.334 176.300 -0.025 0.000 1.016 246 D CA 0.365 54.391 54.000 0.043 0.000 0.870 246 D CB -0.188 40.632 40.800 0.033 0.000 0.917 246 D HN 0.283 nan 8.370 nan 0.000 0.524 247 I N 0.000 120.508 120.570 -0.104 0.000 2.984 247 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 247 I CA 0.000 61.237 61.300 -0.105 0.000 1.566 247 I CB 0.000 37.880 38.000 -0.200 0.000 1.214 247 I HN 0.000 nan 8.210 nan 0.000 0.494