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 2gng_1_A DATA FIRST_RESID 11 DATA SEQUENCE EQESVKEFLA KAKEDFLKKW ENPAQNTAHL DQFERIKTIG TGSFGRVMLV DATA SEQUENCE KHMETGNHYA MKILDKQKVV KLKQIEHTLN EKRILQAVNF PFLVKLEFSF DATA SEQUENCE KDNSNLYMVM EYMPGGDMFS HLRRIGRFSE PHARFYAAQI VLTFEYLHSL DATA SEQUENCE DLIYRDLKPE NLLIDQQGYI KVADFGFAKR VKGRTWXLCG TPEYLAPEII DATA SEQUENCE LSKGYNKAVD WWALGVLIYE MAAGYPPFFA DQPIQIYEKI VSGKVRFPSH DATA SEQUENCE FSSDLKDLLR NLLQVDLTKR FGNLKNGVND IKNHKWFATT DWIAIYQRKV DATA SEQUENCE EAPFIPKFKG PGDTSNFDDY EEEEIRVXIN EKCGKEFSEF 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 11 E HA 0.000 nan 4.350 nan 0.000 0.291 11 E C 0.000 176.589 176.600 -0.018 0.000 1.382 11 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 11 E CB 0.000 29.702 29.700 0.003 0.000 0.812 12 Q N 0.815 120.599 119.800 -0.026 0.000 2.482 12 Q HA 0.136 4.475 4.340 -0.001 0.000 0.209 12 Q C 0.813 176.800 176.000 -0.021 0.000 0.961 12 Q CA 1.006 56.785 55.803 -0.039 0.000 0.945 12 Q CB 0.513 29.221 28.738 -0.049 0.000 1.012 12 Q HN 0.367 nan 8.270 nan 0.000 0.515 13 E N -1.673 118.521 120.200 -0.009 0.000 2.413 13 E HA 0.124 4.473 4.350 -0.001 0.000 0.203 13 E C 1.439 178.048 176.600 0.015 0.000 0.957 13 E CA 0.151 56.553 56.400 0.002 0.000 0.950 13 E CB 0.278 29.979 29.700 0.001 0.000 0.957 13 E HN 0.086 nan 8.360 nan 0.000 0.497 14 S N 1.113 116.821 115.700 0.013 0.000 2.368 14 S HA -0.108 4.361 4.470 -0.001 0.000 0.225 14 S C 2.210 176.832 174.600 0.037 0.000 1.030 14 S CA 0.810 59.024 58.200 0.023 0.000 0.999 14 S CB -0.064 63.141 63.200 0.008 0.000 0.844 14 S HN 0.034 nan 8.310 nan 0.000 0.459 15 V N 1.989 121.908 119.914 0.008 0.000 2.287 15 V HA -0.184 3.935 4.120 -0.001 0.000 0.248 15 V C 2.563 178.712 176.094 0.092 0.000 1.053 15 V CA 1.562 63.873 62.300 0.019 0.000 1.027 15 V CB -0.472 31.330 31.823 -0.034 0.000 0.646 15 V HN 0.319 nan 8.190 nan 0.000 0.447 16 K N -0.095 120.336 120.400 0.053 0.000 2.097 16 K HA -0.202 4.117 4.320 -0.001 0.000 0.206 16 K C 2.130 178.769 176.600 0.064 0.000 1.049 16 K CA 1.746 58.063 56.287 0.050 0.000 0.933 16 K CB -0.339 32.174 32.500 0.020 0.000 0.717 16 K HN 0.723 nan 8.250 nan 0.000 0.442 17 E N -0.281 119.963 120.200 0.073 0.000 2.077 17 E HA -0.184 4.166 4.350 -0.001 0.000 0.193 17 E C 1.961 178.618 176.600 0.095 0.000 0.989 17 E CA 0.929 57.370 56.400 0.068 0.000 0.800 17 E CB -0.276 29.461 29.700 0.063 0.000 0.746 17 E HN 0.230 nan 8.360 nan 0.000 0.452 18 F N 1.035 120.983 119.950 -0.004 0.000 2.102 18 F HA -0.130 4.396 4.527 -0.003 0.000 0.298 18 F C 1.819 177.640 175.800 0.035 0.000 1.105 18 F CA 1.453 59.458 58.000 0.008 0.000 1.239 18 F CB -0.059 38.919 39.000 -0.036 0.000 0.991 18 F HN 0.025 nan 8.300 nan 0.000 0.474 19 L N -0.296 121.021 121.223 0.156 0.000 2.156 19 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 19 L C 2.734 179.566 176.870 -0.062 0.000 1.095 19 L CA 0.886 55.755 54.840 0.048 0.000 0.770 19 L CB -0.996 41.120 42.059 0.095 0.000 0.914 19 L HN 0.264 nan 8.230 nan 0.000 0.439 20 A N 0.003 122.802 122.820 -0.035 0.000 1.897 20 A HA -0.204 4.115 4.320 -0.001 0.000 0.215 20 A C 2.296 179.842 177.584 -0.062 0.000 1.181 20 A CA 1.582 53.594 52.037 -0.041 0.000 0.620 20 A CB -0.289 18.701 19.000 -0.016 0.000 0.821 20 A HN 0.158 nan 8.150 nan 0.000 0.443 21 K N 0.586 120.931 120.400 -0.091 0.000 2.057 21 K HA 0.060 4.379 4.320 -0.001 0.000 0.206 21 K C 2.000 178.522 176.600 -0.129 0.000 1.050 21 K CA 1.638 57.864 56.287 -0.102 0.000 0.935 21 K CB -0.880 31.554 32.500 -0.109 0.000 0.715 21 K HN 0.295 nan 8.250 nan 0.000 0.439 22 A N 0.891 123.563 122.820 -0.248 0.000 1.917 22 A HA -0.263 4.056 4.320 -0.001 0.000 0.219 22 A C 2.196 179.755 177.584 -0.043 0.000 1.182 22 A CA 2.376 54.318 52.037 -0.158 0.000 0.633 22 A CB -0.607 18.273 19.000 -0.199 0.000 0.819 22 A HN 0.440 nan 8.150 nan 0.000 0.448 23 K N -0.327 120.026 120.400 -0.078 0.000 2.057 23 K HA -0.127 4.192 4.320 -0.001 0.000 0.206 23 K C 1.989 178.627 176.600 0.063 0.000 1.050 23 K CA 1.536 57.807 56.287 -0.027 0.000 0.935 23 K CB -0.162 32.297 32.500 -0.068 0.000 0.715 23 K HN 0.615 nan 8.250 nan 0.000 0.439 24 E N 0.367 120.582 120.200 0.025 0.000 2.051 24 E HA -0.196 4.153 4.350 -0.001 0.000 0.192 24 E C 1.601 178.235 176.600 0.057 0.000 0.991 24 E CA 1.401 57.822 56.400 0.035 0.000 0.799 24 E CB -0.075 29.632 29.700 0.011 0.000 0.748 24 E HN 0.371 nan 8.360 nan 0.000 0.449 25 D N 0.195 120.632 120.400 0.062 0.000 2.097 25 D HA -0.160 4.479 4.640 -0.001 0.000 0.195 25 D C 1.664 178.041 176.300 0.129 0.000 0.989 25 D CA 0.771 54.819 54.000 0.080 0.000 0.827 25 D CB -0.388 40.459 40.800 0.080 0.000 0.966 25 D HN 0.095 nan 8.370 nan 0.000 0.456 26 F N 1.238 121.198 119.950 0.017 0.000 2.102 26 F HA -0.116 4.410 4.527 -0.002 0.000 0.298 26 F C 2.120 177.965 175.800 0.074 0.000 1.105 26 F CA 1.136 59.157 58.000 0.034 0.000 1.239 26 F CB -0.364 38.610 39.000 -0.044 0.000 0.991 26 F HN -0.116 nan 8.300 nan 0.000 0.474 27 L N 0.227 121.475 121.223 0.042 0.000 2.131 27 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 27 L C 2.455 179.322 176.870 -0.007 0.000 1.092 27 L CA 1.467 56.300 54.840 -0.011 0.000 0.759 27 L CB -0.726 41.381 42.059 0.080 0.000 0.903 27 L HN 0.106 nan 8.230 nan 0.000 0.435 28 K N 0.238 120.633 120.400 -0.007 0.000 2.026 28 K HA -0.185 4.134 4.320 -0.001 0.000 0.208 28 K C 2.154 178.729 176.600 -0.042 0.000 1.048 28 K CA 1.474 57.755 56.287 -0.010 0.000 0.929 28 K CB -0.043 32.457 32.500 0.001 0.000 0.713 28 K HN 0.287 nan 8.250 nan 0.000 0.439 29 K N -0.142 120.214 120.400 -0.072 0.000 2.116 29 K HA -0.129 4.190 4.320 -0.001 0.000 0.203 29 K C 1.911 178.431 176.600 -0.133 0.000 1.052 29 K CA 0.917 57.149 56.287 -0.092 0.000 0.952 29 K CB -0.150 32.309 32.500 -0.069 0.000 0.729 29 K HN 0.373 nan 8.250 nan 0.000 0.446 30 W N 2.643 123.661 121.300 -0.471 0.000 2.338 30 W HA -0.199 4.460 4.660 -0.002 0.000 0.304 30 W C 1.086 177.461 176.519 -0.240 0.000 1.212 30 W CA 1.426 58.484 57.345 -0.478 0.000 1.264 30 W CB 0.179 29.157 29.460 -0.802 0.000 1.142 30 W HN 0.046 nan 8.180 nan 0.000 0.512 31 E N 0.000 120.132 120.200 -0.115 0.000 2.230 31 E HA -0.119 4.230 4.350 -0.001 0.000 0.192 31 E C 0.103 176.608 176.600 -0.158 0.000 0.987 31 E CA 0.821 57.133 56.400 -0.146 0.000 0.841 31 E CB -0.471 29.227 29.700 -0.002 0.000 0.783 31 E HN 0.158 nan 8.360 nan 0.000 0.481 32 N N 0.872 119.494 118.700 -0.130 0.000 2.841 32 N HA 0.183 4.922 4.740 -0.001 0.000 0.257 32 N C -2.882 172.559 175.510 -0.114 0.000 1.396 32 N CA -1.845 51.140 53.050 -0.109 0.000 0.823 32 N CB 0.927 39.376 38.487 -0.065 0.000 1.162 32 N HN -0.229 nan 8.380 nan 0.000 0.503 33 P HA 0.197 nan 4.420 nan 0.000 0.271 33 P C -0.649 176.591 177.300 -0.100 0.000 1.216 33 P CA -0.374 62.640 63.100 -0.143 0.000 0.776 33 P CB 0.810 32.392 31.700 -0.197 0.000 0.881 34 A N 3.099 125.868 122.820 -0.085 0.000 2.498 34 A HA 0.255 4.574 4.320 -0.001 0.000 0.239 34 A C 0.061 177.607 177.584 -0.062 0.000 1.068 34 A CA 0.444 52.448 52.037 -0.055 0.000 0.766 34 A CB -0.313 18.660 19.000 -0.045 0.000 1.003 34 A HN 0.610 nan 8.150 nan 0.000 0.497 35 Q N 1.095 120.887 119.800 -0.013 0.000 2.320 35 Q HA 0.370 4.709 4.340 -0.001 0.000 0.272 35 Q C -0.622 175.428 176.000 0.084 0.000 1.023 35 Q CA -0.606 55.203 55.803 0.010 0.000 0.855 35 Q CB 1.260 29.999 28.738 0.001 0.000 1.367 35 Q HN 0.942 nan 8.270 nan 0.000 0.406 36 N N 1.183 119.975 118.700 0.153 0.000 2.708 36 N HA -0.163 4.576 4.740 -0.001 0.000 0.255 36 N C -0.243 175.385 175.510 0.197 0.000 1.046 36 N CA 1.419 54.598 53.050 0.215 0.000 0.715 36 N CB -0.846 37.738 38.487 0.161 0.000 0.895 36 N HN 0.727 nan 8.380 nan 0.000 0.545 37 T N -2.901 111.808 114.554 0.258 0.000 3.069 37 T HA 0.688 5.037 4.350 -0.001 0.000 0.252 37 T C 0.653 175.502 174.700 0.248 0.000 1.053 37 T CA 0.451 62.702 62.100 0.252 0.000 0.964 37 T CB 0.494 69.530 68.868 0.279 0.000 1.005 37 T HN 0.663 nan 8.240 nan 0.000 0.532 38 A N 0.222 123.127 122.820 0.142 0.000 2.506 38 A HA 0.700 5.019 4.320 -0.001 0.000 0.305 38 A C -1.719 175.510 177.584 -0.593 0.000 1.166 38 A CA -0.904 51.017 52.037 -0.195 0.000 0.638 38 A CB 0.968 19.800 19.000 -0.279 0.000 1.336 38 A HN 0.421 nan 8.150 nan 0.000 0.493 39 H N -0.126 118.381 119.070 -0.937 0.000 2.996 39 H HA 0.379 4.934 4.556 -0.002 0.000 0.368 39 H C 0.082 174.910 175.328 -0.833 0.000 1.185 39 H CA -0.404 55.039 56.048 -1.009 0.000 1.160 39 H CB 1.911 31.410 29.762 -0.438 0.000 1.820 39 H HN 0.587 nan 8.280 nan 0.000 0.547 40 L N 2.098 122.753 121.223 -0.947 0.000 2.081 40 L HA -0.216 4.123 4.340 -0.001 0.000 0.212 40 L C 1.049 177.936 176.870 0.028 0.000 1.080 40 L CA 2.641 57.303 54.840 -0.296 0.000 0.754 40 L CB -0.316 41.518 42.059 -0.375 0.000 0.893 40 L HN 0.698 nan 8.230 nan 0.000 0.433 41 D N -2.115 118.367 120.400 0.136 0.000 2.349 41 D HA -0.154 4.485 4.640 -0.001 0.000 0.224 41 D C 1.627 177.899 176.300 -0.048 0.000 1.029 41 D CA 0.226 54.273 54.000 0.078 0.000 0.879 41 D CB -0.161 40.687 40.800 0.079 0.000 0.906 41 D HN 0.425 nan 8.370 nan 0.000 0.528 42 Q N -0.693 119.015 119.800 -0.154 0.000 2.444 42 Q HA 0.138 4.477 4.340 -0.001 0.000 0.206 42 Q C -0.529 175.119 176.000 -0.587 0.000 0.948 42 Q CA 0.316 55.859 55.803 -0.433 0.000 0.946 42 Q CB 0.121 28.515 28.738 -0.572 0.000 1.027 42 Q HN 0.319 nan 8.270 nan 0.000 0.513 43 F N 0.397 120.339 119.950 -0.013 0.000 2.540 43 F HA 0.270 4.796 4.527 -0.002 0.000 0.317 43 F C 0.031 175.837 175.800 0.010 0.000 1.104 43 F CA -1.283 56.742 58.000 0.042 0.000 0.913 43 F CB 1.567 40.610 39.000 0.071 0.000 1.170 43 F HN -0.172 nan 8.300 nan 0.000 0.450 44 E N 3.781 124.089 120.200 0.180 0.000 2.200 44 E HA 0.326 4.675 4.350 -0.001 0.000 0.283 44 E C -0.645 176.030 176.600 0.125 0.000 1.015 44 E CA -0.686 55.778 56.400 0.108 0.000 0.819 44 E CB 0.751 30.483 29.700 0.053 0.000 1.081 44 E HN 0.594 nan 8.360 nan 0.000 0.397 45 R N 4.641 125.197 120.500 0.093 0.000 2.340 45 R HA 0.229 4.568 4.340 -0.001 0.000 0.300 45 R C 0.675 177.006 176.300 0.052 0.000 1.069 45 R CA -0.234 55.907 56.100 0.069 0.000 0.984 45 R CB 0.811 31.145 30.300 0.057 0.000 1.003 45 R HN 0.619 nan 8.270 nan 0.000 0.459 46 I N 0.768 121.360 120.570 0.037 0.000 3.393 46 I HA 0.157 4.327 4.170 -0.001 0.000 0.250 46 I C 0.436 176.561 176.117 0.013 0.000 1.122 46 I CA 0.534 61.851 61.300 0.028 0.000 1.484 46 I CB -0.068 37.947 38.000 0.025 0.000 1.468 46 I HN 0.462 nan 8.210 nan 0.000 0.461 47 K N 0.779 121.171 120.400 -0.012 0.000 2.542 47 K HA 0.341 4.660 4.320 -0.001 0.000 0.259 47 K C -1.168 175.417 176.600 -0.024 0.000 0.932 47 K CA -0.336 55.950 56.287 -0.001 0.000 0.820 47 K CB 2.378 34.882 32.500 0.006 0.000 1.345 47 K HN -0.084 nan 8.250 nan 0.000 0.432 48 T N 4.220 118.780 114.554 0.009 0.000 2.814 48 T HA 0.225 4.574 4.350 -0.001 0.000 0.297 48 T C 1.063 175.754 174.700 -0.014 0.000 0.956 48 T CA -0.238 61.841 62.100 -0.035 0.000 1.123 48 T CB -0.049 68.814 68.868 -0.008 0.000 0.902 48 T HN 0.575 nan 8.240 nan 0.000 0.528 49 I N -0.027 120.445 120.570 -0.162 0.000 4.081 49 I HA 0.616 4.785 4.170 -0.001 0.000 0.333 49 I C 0.649 176.594 176.117 -0.287 0.000 1.413 49 I CA -0.630 60.589 61.300 -0.135 0.000 1.110 49 I CB 0.497 38.226 38.000 -0.450 0.000 1.082 49 I HN 0.620 nan 8.210 nan 0.000 0.402 50 G N -0.038 108.372 108.800 -0.650 0.000 2.733 50 G HA2 0.487 4.446 3.960 -0.001 0.000 0.297 50 G HA3 0.487 4.446 3.960 -0.001 0.000 0.297 50 G C -1.414 173.092 174.900 -0.657 0.000 1.452 50 G CA -0.049 44.620 45.100 -0.719 0.000 0.940 50 G HN 0.001 nan 8.290 nan 0.000 0.547 51 T N -0.848 113.380 114.554 -0.543 0.000 2.633 51 T HA 0.971 5.320 4.350 -0.001 0.000 0.262 51 T C 0.128 174.787 174.700 -0.068 0.000 0.920 51 T CA 0.618 62.591 62.100 -0.212 0.000 1.062 51 T CB 1.448 70.251 68.868 -0.107 0.000 1.390 51 T HN 2.492 nan 8.240 nan 0.000 0.549 52 G N 0.181 108.965 108.800 -0.026 0.000 2.379 52 G HA2 0.161 4.120 3.960 -0.001 0.000 0.609 52 G HA3 0.161 4.120 3.960 -0.001 0.000 0.609 52 G C 0.568 175.431 174.900 -0.061 0.000 1.484 52 G CA 0.363 45.457 45.100 -0.009 0.000 0.921 52 G HN 0.729 nan 8.290 nan 0.000 0.658 53 S N -0.248 115.375 115.700 -0.128 0.000 2.441 53 S HA -0.207 4.262 4.470 -0.001 0.000 0.249 53 S C 1.426 175.764 174.600 -0.436 0.000 1.097 53 S CA 2.442 60.454 58.200 -0.312 0.000 1.080 53 S CB -0.322 62.605 63.200 -0.455 0.000 0.914 53 S HN 0.505 nan 8.310 nan 0.000 0.464 54 F N 1.420 121.360 119.950 -0.017 0.000 2.974 54 F HA 0.434 4.960 4.527 -0.001 0.000 0.292 54 F C 1.242 176.997 175.800 -0.074 0.000 1.209 54 F CA 0.143 58.116 58.000 -0.045 0.000 1.366 54 F CB 0.040 39.005 39.000 -0.059 0.000 1.033 54 F HN 0.358 nan 8.300 nan 0.000 0.516 55 G N 1.592 110.402 108.800 0.018 0.000 2.548 55 G HA2 -0.119 3.840 3.960 -0.001 0.000 0.208 55 G HA3 -0.119 3.840 3.960 -0.001 0.000 0.208 55 G C -0.995 173.872 174.900 -0.056 0.000 1.308 55 G CA -0.738 44.339 45.100 -0.039 0.000 0.924 55 G HN 0.507 nan 8.290 nan 0.000 0.540 56 R N -2.065 118.387 120.500 -0.081 0.000 2.764 56 R HA 0.801 5.141 4.340 -0.001 0.000 0.270 56 R C -1.595 174.645 176.300 -0.100 0.000 1.014 56 R CA -0.963 55.073 56.100 -0.107 0.000 0.904 56 R CB 1.885 32.118 30.300 -0.111 0.000 1.236 56 R HN 0.981 nan 8.270 nan 0.000 0.466 57 V N 2.054 121.890 119.914 -0.130 0.000 2.588 57 V HA 0.500 4.619 4.120 -0.001 0.000 0.304 57 V C -0.403 175.612 176.094 -0.131 0.000 1.042 57 V CA -0.682 61.555 62.300 -0.105 0.000 0.877 57 V CB 1.829 33.602 31.823 -0.085 0.000 0.996 57 V HN 0.670 nan 8.190 nan 0.000 0.425 58 M N 4.646 124.188 119.600 -0.096 0.000 2.464 58 M HA 0.506 4.985 4.480 -0.001 0.000 0.308 58 M C -0.863 175.366 176.300 -0.119 0.000 1.127 58 M CA -0.671 54.571 55.300 -0.097 0.000 0.913 58 M CB 2.415 34.986 32.600 -0.048 0.000 1.689 58 M HN 0.438 nan 8.290 nan 0.000 0.445 59 L N 4.860 125.975 121.223 -0.182 0.000 2.410 59 L HA 0.467 4.807 4.340 -0.001 0.000 0.273 59 L C -0.802 176.017 176.870 -0.086 0.000 1.144 59 L CA -0.173 54.507 54.840 -0.268 0.000 0.863 59 L CB 0.526 42.326 42.059 -0.432 0.000 1.140 59 L HN 0.671 nan 8.230 nan 0.000 0.463 60 V N 2.732 122.648 119.914 0.004 0.000 3.001 60 V HA 0.589 4.708 4.120 -0.001 0.000 0.314 60 V C -0.789 175.431 176.094 0.211 0.000 1.099 60 V CA -1.137 61.242 62.300 0.131 0.000 0.989 60 V CB 2.027 33.938 31.823 0.147 0.000 1.040 60 V HN 0.817 nan 8.190 nan 0.000 0.434 61 K N 1.494 122.004 120.400 0.183 0.000 2.274 61 K HA 0.431 4.750 4.320 -0.001 0.000 0.262 61 K C -1.144 175.577 176.600 0.202 0.000 0.961 61 K CA -0.741 55.560 56.287 0.023 0.000 0.833 61 K CB 0.960 33.359 32.500 -0.168 0.000 1.102 61 K HN 1.060 nan 8.250 nan 0.000 0.436 62 H N 4.434 123.579 119.070 0.125 0.000 2.878 62 H HA 0.080 4.635 4.556 -0.002 0.000 0.290 62 H C 0.898 176.145 175.328 -0.134 0.000 1.065 62 H CA 0.318 56.344 56.048 -0.036 0.000 1.477 62 H CB 0.744 30.615 29.762 0.182 0.000 1.484 62 H HN 0.688 nan 8.280 nan 0.000 0.504 63 M N 2.947 122.286 119.600 -0.435 0.000 2.117 63 M HA -0.153 4.326 4.480 -0.001 0.000 0.262 63 M C 1.923 178.015 176.300 -0.347 0.000 1.065 63 M CA 1.950 57.052 55.300 -0.329 0.000 1.114 63 M CB -0.043 32.391 32.600 -0.276 0.000 1.361 63 M HN 0.836 nan 8.290 nan 0.000 0.408 64 E N -1.286 118.584 120.200 -0.551 0.000 2.274 64 E HA -0.128 4.221 4.350 -0.001 0.000 0.194 64 E C 1.568 178.072 176.600 -0.160 0.000 0.996 64 E CA 1.661 57.867 56.400 -0.324 0.000 0.840 64 E CB -0.495 29.018 29.700 -0.311 0.000 0.772 64 E HN 0.610 nan 8.360 nan 0.000 0.491 65 T N -4.027 110.460 114.554 -0.111 0.000 2.969 65 T HA 0.363 4.712 4.350 -0.001 0.000 0.250 65 T C 1.660 176.361 174.700 0.001 0.000 1.021 65 T CA 0.226 62.345 62.100 0.032 0.000 1.003 65 T CB 0.606 69.594 68.868 0.199 0.000 1.040 65 T HN 0.358 nan 8.240 nan 0.000 0.492 66 G N 2.205 110.975 108.800 -0.050 0.000 2.155 66 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.257 66 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.257 66 G C -0.068 174.751 174.900 -0.135 0.000 0.983 66 G CA 0.032 45.080 45.100 -0.087 0.000 0.676 66 G HN 0.623 nan 8.290 nan 0.000 0.528 67 N N 0.635 119.284 118.700 -0.084 0.000 2.503 67 N HA 0.313 5.052 4.740 -0.001 0.000 0.267 67 N C -0.041 175.228 175.510 -0.401 0.000 1.214 67 N CA 0.023 52.944 53.050 -0.215 0.000 0.959 67 N CB 0.365 38.675 38.487 -0.295 0.000 1.142 67 N HN 0.310 nan 8.380 nan 0.000 0.455 68 H N 1.222 120.147 119.070 -0.241 0.000 2.467 68 H HA 0.336 4.891 4.556 -0.002 0.000 0.331 68 H C -0.579 174.573 175.328 -0.293 0.000 1.120 68 H CA 0.166 56.117 56.048 -0.161 0.000 1.270 68 H CB 0.791 30.535 29.762 -0.030 0.000 1.466 68 H HN 0.458 nan 8.280 nan 0.000 0.504 69 Y N -0.688 119.764 120.300 0.253 0.000 2.609 69 Y HA 0.447 4.995 4.550 -0.002 0.000 0.342 69 Y C -0.133 175.824 175.900 0.095 0.000 1.058 69 Y CA -1.135 57.105 58.100 0.234 0.000 1.055 69 Y CB 1.466 40.069 38.460 0.238 0.000 1.292 69 Y HN 0.662 nan 8.280 nan 0.000 0.476 70 A N 2.731 125.752 122.820 0.335 0.000 2.252 70 A HA 0.573 4.893 4.320 -0.001 0.000 0.309 70 A C -0.612 177.026 177.584 0.091 0.000 1.285 70 A CA -0.522 51.615 52.037 0.167 0.000 0.900 70 A CB -0.034 19.108 19.000 0.236 0.000 1.157 70 A HN 0.778 nan 8.150 nan 0.000 0.536 71 M N 3.869 123.472 119.600 0.005 0.000 2.061 71 M HA 0.286 4.765 4.480 -0.001 0.000 0.346 71 M C -0.165 176.113 176.300 -0.035 0.000 1.112 71 M CA -0.385 54.886 55.300 -0.049 0.000 1.021 71 M CB 0.431 32.959 32.600 -0.120 0.000 1.530 71 M HN 0.685 nan 8.290 nan 0.000 0.437 72 K N 5.539 125.920 120.400 -0.032 0.000 2.339 72 K HA 0.428 4.747 4.320 -0.001 0.000 0.286 72 K C -1.436 175.101 176.600 -0.105 0.000 1.050 72 K CA -0.112 56.145 56.287 -0.050 0.000 0.956 72 K CB 0.569 33.054 32.500 -0.025 0.000 0.990 72 K HN 0.719 nan 8.250 nan 0.000 0.475 73 I N 6.200 126.687 120.570 -0.138 0.000 2.418 73 I HA 0.269 4.438 4.170 -0.001 0.000 0.287 73 I C -0.744 175.208 176.117 -0.274 0.000 1.008 73 I CA -0.693 60.446 61.300 -0.269 0.000 1.104 73 I CB 1.403 39.305 38.000 -0.163 0.000 1.264 73 I HN 0.385 nan 8.210 nan 0.000 0.438 74 L N 4.947 125.931 121.223 -0.399 0.000 2.322 74 L HA 0.443 4.782 4.340 -0.001 0.000 0.281 74 L C -0.263 176.372 176.870 -0.390 0.000 1.014 74 L CA -0.719 53.924 54.840 -0.328 0.000 0.815 74 L CB 1.646 43.510 42.059 -0.326 0.000 1.247 74 L HN 0.548 nan 8.230 nan 0.000 0.421 75 D N 3.198 123.441 120.400 -0.261 0.000 2.339 75 D HA 0.047 4.686 4.640 -0.001 0.000 0.256 75 D C 0.813 176.970 176.300 -0.239 0.000 1.214 75 D CA 0.066 53.927 54.000 -0.231 0.000 0.877 75 D CB 1.304 42.021 40.800 -0.138 0.000 1.111 75 D HN 0.478 nan 8.370 nan 0.000 0.478 76 K N 2.609 122.820 120.400 -0.316 0.000 2.009 76 K HA -0.213 4.106 4.320 -0.001 0.000 0.210 76 K C 1.946 178.541 176.600 -0.008 0.000 1.049 76 K CA 1.359 57.444 56.287 -0.336 0.000 0.929 76 K CB 0.103 32.410 32.500 -0.323 0.000 0.714 76 K HN 0.558 nan 8.250 nan 0.000 0.440 77 Q N 0.689 120.487 119.800 -0.004 0.000 2.096 77 Q HA -0.186 4.153 4.340 -0.001 0.000 0.204 77 Q C 1.957 177.975 176.000 0.031 0.000 0.982 77 Q CA 1.570 57.394 55.803 0.036 0.000 0.850 77 Q CB -0.051 28.692 28.738 0.009 0.000 0.901 77 Q HN 0.278 nan 8.270 nan 0.000 0.422 78 K N -0.087 120.309 120.400 -0.007 0.000 2.097 78 K HA -0.084 4.235 4.320 -0.001 0.000 0.205 78 K C 2.098 178.722 176.600 0.039 0.000 1.050 78 K CA 1.085 57.366 56.287 -0.010 0.000 0.938 78 K CB -0.032 32.437 32.500 -0.052 0.000 0.718 78 K HN 0.010 nan 8.250 nan 0.000 0.442 79 V N 1.204 121.162 119.914 0.073 0.000 2.287 79 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 79 V C 2.280 178.505 176.094 0.220 0.000 1.053 79 V CA 1.567 63.980 62.300 0.187 0.000 1.027 79 V CB -0.359 31.583 31.823 0.198 0.000 0.646 79 V HN 0.086 nan 8.190 nan 0.000 0.447 80 V N -0.367 119.672 119.914 0.209 0.000 2.295 80 V HA -0.292 3.827 4.120 -0.001 0.000 0.246 80 V C 2.459 178.608 176.094 0.092 0.000 1.049 80 V CA 2.091 64.473 62.300 0.137 0.000 1.024 80 V CB -0.712 31.179 31.823 0.113 0.000 0.648 80 V HN 0.525 nan 8.190 nan 0.000 0.447 81 K N -0.302 120.144 120.400 0.076 0.000 2.103 81 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 81 K C 1.832 178.472 176.600 0.067 0.000 1.048 81 K CA 1.299 57.617 56.287 0.051 0.000 0.930 81 K CB -0.251 32.265 32.500 0.026 0.000 0.716 81 K HN 0.382 nan 8.250 nan 0.000 0.444 82 L N 0.963 122.246 121.223 0.101 0.000 2.591 82 L HA 0.030 4.370 4.340 -0.001 0.000 0.228 82 L C -0.084 176.914 176.870 0.214 0.000 1.133 82 L CA 0.077 55.008 54.840 0.152 0.000 0.880 82 L CB -0.040 42.120 42.059 0.168 0.000 1.033 82 L HN 0.095 nan 8.230 nan 0.000 0.450 83 K N 0.521 121.014 120.400 0.154 0.000 3.077 83 K HA -0.217 4.102 4.320 -0.001 0.000 0.264 83 K C 0.100 176.788 176.600 0.147 0.000 1.008 83 K CA 0.432 56.791 56.287 0.119 0.000 0.740 83 K CB -1.428 31.126 32.500 0.089 0.000 1.273 83 K HN 0.405 nan 8.250 nan 0.000 0.477 84 Q N -0.547 119.378 119.800 0.208 0.000 2.175 84 Q HA 0.272 4.611 4.340 -0.001 0.000 0.225 84 Q C 1.713 177.822 176.000 0.181 0.000 0.837 84 Q CA -0.128 55.809 55.803 0.223 0.000 1.032 84 Q CB 0.230 29.155 28.738 0.312 0.000 1.137 84 Q HN 0.451 nan 8.270 nan 0.000 0.483 85 I N 0.436 121.074 120.570 0.112 0.000 2.076 85 I HA -0.326 3.843 4.170 -0.001 0.000 0.237 85 I C 2.291 178.446 176.117 0.063 0.000 1.059 85 I CA 1.563 62.898 61.300 0.059 0.000 1.317 85 I CB 0.003 37.892 38.000 -0.186 0.000 1.037 85 I HN 0.185 nan 8.210 nan 0.000 0.398 86 E N 0.365 120.551 120.200 -0.023 0.000 2.153 86 E HA -0.225 4.124 4.350 -0.001 0.000 0.194 86 E C 2.043 178.696 176.600 0.089 0.000 0.988 86 E CA 1.596 57.991 56.400 -0.008 0.000 0.811 86 E CB -0.200 29.454 29.700 -0.076 0.000 0.746 86 E HN 0.546 nan 8.360 nan 0.000 0.466 87 H N -1.671 117.463 119.070 0.107 0.000 2.423 87 H HA -0.027 4.528 4.556 -0.001 0.000 0.297 87 H C 1.671 177.046 175.328 0.079 0.000 1.075 87 H CA 1.410 57.513 56.048 0.092 0.000 1.342 87 H CB 0.310 30.108 29.762 0.059 0.000 1.395 87 H HN 0.131 nan 8.280 nan 0.000 0.530 88 T N 0.565 115.260 114.554 0.235 0.000 2.896 88 T HA -0.039 4.310 4.350 -0.001 0.000 0.263 88 T C 2.113 176.994 174.700 0.302 0.000 1.050 88 T CA 0.512 62.751 62.100 0.233 0.000 1.140 88 T CB -0.057 68.968 68.868 0.262 0.000 0.877 88 T HN 0.210 nan 8.240 nan 0.000 0.457 89 L N 1.271 122.670 121.223 0.292 0.000 2.083 89 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 89 L C 2.548 179.517 176.870 0.165 0.000 1.083 89 L CA 0.962 55.946 54.840 0.239 0.000 0.752 89 L CB -0.669 41.486 42.059 0.161 0.000 0.899 89 L HN 0.215 nan 8.230 nan 0.000 0.433 90 N N 0.135 118.955 118.700 0.199 0.000 2.084 90 N HA -0.234 4.505 4.740 -0.001 0.000 0.190 90 N C 1.743 177.401 175.510 0.246 0.000 1.030 90 N CA 1.426 54.623 53.050 0.245 0.000 0.849 90 N CB -0.221 38.441 38.487 0.291 0.000 1.012 90 N HN 0.399 nan 8.380 nan 0.000 0.423 91 E N 0.931 121.261 120.200 0.217 0.000 2.038 91 E HA -0.214 4.135 4.350 -0.001 0.000 0.195 91 E C 1.887 178.571 176.600 0.140 0.000 1.000 91 E CA 1.215 57.740 56.400 0.209 0.000 0.803 91 E CB 0.040 29.834 29.700 0.157 0.000 0.750 91 E HN 0.113 nan 8.360 nan 0.000 0.448 92 K N 0.914 121.369 120.400 0.091 0.000 2.097 92 K HA -0.166 4.153 4.320 -0.001 0.000 0.205 92 K C 2.292 178.840 176.600 -0.087 0.000 1.050 92 K CA 1.172 57.416 56.287 -0.071 0.000 0.938 92 K CB -0.216 32.084 32.500 -0.334 0.000 0.718 92 K HN 0.059 nan 8.250 nan 0.000 0.442 93 R N 0.416 120.899 120.500 -0.029 0.000 2.092 93 R HA 0.003 4.342 4.340 -0.001 0.000 0.231 93 R C 2.405 178.792 176.300 0.146 0.000 1.119 93 R CA 1.022 57.095 56.100 -0.044 0.000 0.970 93 R CB -0.114 30.099 30.300 -0.146 0.000 0.864 93 R HN 0.187 nan 8.270 nan 0.000 0.440 94 I N 0.438 121.177 120.570 0.281 0.000 2.233 94 I HA -0.268 3.901 4.170 -0.001 0.000 0.243 94 I C 2.321 178.537 176.117 0.165 0.000 1.093 94 I CA 0.925 62.458 61.300 0.388 0.000 1.380 94 I CB -0.173 38.078 38.000 0.418 0.000 1.067 94 I HN 0.241 nan 8.210 nan 0.000 0.413 95 L N 0.800 122.006 121.223 -0.029 0.000 2.083 95 L HA -0.230 4.109 4.340 -0.001 0.000 0.209 95 L C 2.667 179.491 176.870 -0.076 0.000 1.083 95 L CA 1.542 56.267 54.840 -0.192 0.000 0.752 95 L CB -0.339 41.589 42.059 -0.218 0.000 0.899 95 L HN 0.429 nan 8.230 nan 0.000 0.433 96 Q N -0.671 119.102 119.800 -0.046 0.000 2.364 96 Q HA -0.077 4.262 4.340 -0.001 0.000 0.207 96 Q C 1.614 177.615 176.000 0.001 0.000 0.970 96 Q CA 1.542 57.315 55.803 -0.049 0.000 0.888 96 Q CB -0.333 28.350 28.738 -0.092 0.000 0.951 96 Q HN 0.331 nan 8.270 nan 0.000 0.469 97 A N 0.627 123.491 122.820 0.073 0.000 2.169 97 A HA 0.353 4.672 4.320 -0.001 0.000 0.210 97 A C 0.872 178.662 177.584 0.344 0.000 1.168 97 A CA 0.266 52.374 52.037 0.117 0.000 0.813 97 A CB 0.024 18.984 19.000 -0.066 0.000 0.861 97 A HN 0.331 nan 8.150 nan 0.000 0.481 98 V N -1.501 118.613 119.914 0.334 0.000 3.036 98 V HA 0.683 4.802 4.120 -0.001 0.000 0.308 98 V C -0.482 175.759 176.094 0.244 0.000 1.070 98 V CA -0.612 61.922 62.300 0.390 0.000 1.056 98 V CB 1.311 33.327 31.823 0.321 0.000 1.084 98 V HN 0.378 nan 8.190 nan 0.000 0.471 99 N N 1.226 120.082 118.700 0.261 0.000 2.812 99 N HA 0.458 5.197 4.740 -0.001 0.000 0.262 99 N C -1.841 173.681 175.510 0.019 0.000 1.241 99 N CA -0.305 52.813 53.050 0.113 0.000 0.854 99 N CB 1.142 39.701 38.487 0.120 0.000 1.506 99 N HN 0.839 nan 8.380 nan 0.000 0.576 100 F N 3.867 123.637 119.950 -0.301 0.000 2.641 100 F HA 0.552 5.079 4.527 -0.000 0.000 0.308 100 F C -1.915 173.659 175.800 -0.376 0.000 1.105 100 F CA -1.781 55.949 58.000 -0.450 0.000 0.964 100 F CB 2.141 40.657 39.000 -0.808 0.000 1.294 100 F HN 0.235 nan 8.300 nan 0.000 0.442 101 P HA -0.084 nan 4.420 nan 0.000 0.220 101 P C 0.419 177.294 177.300 -0.708 0.000 1.148 101 P CA 1.481 63.958 63.100 -1.038 0.000 0.803 101 P CB 0.018 30.698 31.700 -1.699 0.000 0.782 102 F N -1.450 118.407 119.950 -0.154 0.000 2.668 102 F HA 0.291 4.818 4.527 -0.001 0.000 0.297 102 F C 0.638 176.514 175.800 0.127 0.000 1.124 102 F CA -0.652 57.367 58.000 0.032 0.000 1.353 102 F CB -0.729 38.319 39.000 0.080 0.000 0.992 102 F HN -0.218 nan 8.300 nan 0.000 0.524 103 L N 0.195 121.548 121.223 0.216 0.000 2.329 103 L HA 0.474 4.813 4.340 -0.001 0.000 0.279 103 L C 0.015 176.975 176.870 0.151 0.000 1.014 103 L CA -1.128 53.851 54.840 0.232 0.000 0.814 103 L CB 2.239 44.435 42.059 0.229 0.000 1.257 103 L HN -0.262 nan 8.230 nan 0.000 0.424 104 V N 3.531 123.555 119.914 0.184 0.000 2.673 104 V HA -0.008 4.111 4.120 -0.001 0.000 0.303 104 V C 0.353 176.491 176.094 0.073 0.000 1.046 104 V CA 0.123 62.507 62.300 0.140 0.000 1.126 104 V CB 1.074 33.006 31.823 0.181 0.000 0.934 104 V HN 0.713 nan 8.190 nan 0.000 0.487 105 K N 5.247 125.681 120.400 0.056 0.000 2.258 105 K HA 0.369 4.688 4.320 -0.001 0.000 0.284 105 K C -0.657 175.939 176.600 -0.008 0.000 1.051 105 K CA -0.705 55.588 56.287 0.010 0.000 0.923 105 K CB 1.017 33.520 32.500 0.006 0.000 1.046 105 K HN 0.627 nan 8.250 nan 0.000 0.474 106 L N 5.204 126.394 121.223 -0.055 0.000 2.315 106 L HA 0.118 4.457 4.340 -0.001 0.000 0.283 106 L C 0.677 177.439 176.870 -0.180 0.000 1.089 106 L CA 0.665 55.452 54.840 -0.089 0.000 0.833 106 L CB 0.706 42.711 42.059 -0.090 0.000 1.170 106 L HN 0.772 nan 8.230 nan 0.000 0.442 107 E N 4.628 124.651 120.200 -0.294 0.000 2.166 107 E HA 0.115 4.465 4.350 -0.001 0.000 0.192 107 E C -0.539 175.434 176.600 -1.046 0.000 0.967 107 E CA 0.836 56.825 56.400 -0.686 0.000 0.840 107 E CB 0.272 29.460 29.700 -0.852 0.000 0.795 107 E HN 0.495 nan 8.360 nan 0.000 0.470 108 F N -0.140 119.746 119.950 -0.106 0.000 2.631 108 F HA 0.326 4.852 4.527 -0.001 0.000 0.308 108 F C -0.212 175.604 175.800 0.027 0.000 1.097 108 F CA -1.150 56.857 58.000 0.011 0.000 0.952 108 F CB 1.905 40.980 39.000 0.125 0.000 1.307 108 F HN -0.278 nan 8.300 nan 0.000 0.450 109 S N 1.559 117.435 115.700 0.293 0.000 2.540 109 S HA 0.942 5.411 4.470 -0.001 0.000 0.275 109 S C -1.324 173.495 174.600 0.366 0.000 1.123 109 S CA -0.610 57.684 58.200 0.156 0.000 0.907 109 S CB 2.117 65.268 63.200 -0.082 0.000 1.081 109 S HN 0.906 nan 8.310 nan 0.000 0.476 110 F N -0.892 119.259 119.950 0.334 0.000 2.817 110 F HA 0.843 5.369 4.527 -0.002 0.000 0.317 110 F C -1.447 174.602 175.800 0.415 0.000 1.168 110 F CA -1.128 57.062 58.000 0.316 0.000 0.911 110 F CB 0.984 40.088 39.000 0.174 0.000 1.337 110 F HN 0.882 nan 8.300 nan 0.000 0.464 111 K N -0.241 120.446 120.400 0.479 0.000 2.536 111 K HA 0.739 5.058 4.320 -0.001 0.000 0.269 111 K C -2.178 174.603 176.600 0.303 0.000 0.965 111 K CA -0.763 55.687 56.287 0.271 0.000 0.860 111 K CB 2.969 35.505 32.500 0.060 0.000 1.423 111 K HN 0.767 nan 8.250 nan 0.000 0.438 112 D N -0.272 120.268 120.400 0.234 0.000 2.784 112 D HA 0.160 4.800 4.640 -0.001 0.000 0.256 112 D C 0.257 176.608 176.300 0.084 0.000 1.129 112 D CA -0.704 53.396 54.000 0.167 0.000 1.102 112 D CB 0.069 40.975 40.800 0.178 0.000 1.330 112 D HN 0.657 nan 8.370 nan 0.000 0.626 113 N N -1.022 117.723 118.700 0.075 0.000 2.205 113 N HA -0.126 4.613 4.740 -0.001 0.000 0.186 113 N C 1.114 176.630 175.510 0.010 0.000 1.015 113 N CA 1.385 54.463 53.050 0.046 0.000 0.862 113 N CB 0.017 38.533 38.487 0.048 0.000 0.986 113 N HN 0.196 nan 8.380 nan 0.000 0.429 114 S N -0.773 114.923 115.700 -0.006 0.000 2.545 114 S HA 0.186 4.655 4.470 -0.001 0.000 0.232 114 S C 0.124 174.621 174.600 -0.173 0.000 1.070 114 S CA -0.167 57.997 58.200 -0.059 0.000 0.923 114 S CB 0.407 63.591 63.200 -0.028 0.000 0.806 114 S HN 0.254 nan 8.310 nan 0.000 0.506 115 N N 0.658 119.217 118.700 -0.235 0.000 2.380 115 N HA 0.529 5.268 4.740 -0.001 0.000 0.290 115 N C -1.372 173.698 175.510 -0.734 0.000 1.236 115 N CA -0.464 52.266 53.050 -0.533 0.000 0.780 115 N CB 1.441 39.502 38.487 -0.709 0.000 1.438 115 N HN 0.065 nan 8.380 nan 0.000 0.491 116 L N 0.798 121.440 121.223 -0.968 0.000 2.331 116 L HA 0.544 4.883 4.340 -0.001 0.000 0.275 116 L C -1.121 175.102 176.870 -1.077 0.000 1.022 116 L CA -0.785 53.429 54.840 -1.042 0.000 0.812 116 L CB 0.749 41.994 42.059 -1.357 0.000 1.257 116 L HN 0.428 nan 8.230 nan 0.000 0.435 117 Y N 1.791 121.803 120.300 -0.481 0.000 2.406 117 Y HA 0.588 5.137 4.550 -0.001 0.000 0.340 117 Y C -0.309 175.382 175.900 -0.348 0.000 0.975 117 Y CA -0.621 57.136 58.100 -0.572 0.000 1.056 117 Y CB 2.152 39.840 38.460 -1.287 0.000 1.210 117 Y HN 0.411 nan 8.280 nan 0.000 0.448 118 M N 4.100 123.654 119.600 -0.077 0.000 2.093 118 M HA 0.460 4.939 4.480 -0.001 0.000 0.297 118 M C -1.433 174.844 176.300 -0.039 0.000 0.938 118 M CA -0.758 54.530 55.300 -0.021 0.000 0.920 118 M CB 1.649 34.275 32.600 0.044 0.000 1.517 118 M HN 0.319 nan 8.290 nan 0.000 0.427 119 V N 5.050 124.946 119.914 -0.030 0.000 2.348 119 V HA 0.445 4.564 4.120 -0.001 0.000 0.270 119 V C 0.008 176.092 176.094 -0.018 0.000 1.037 119 V CA -0.196 62.085 62.300 -0.032 0.000 0.872 119 V CB 0.893 32.702 31.823 -0.023 0.000 1.002 119 V HN 0.887 nan 8.190 nan 0.000 0.464 120 M N 3.364 123.002 119.600 0.064 0.000 2.654 120 M HA 0.464 4.943 4.480 -0.001 0.000 0.310 120 M C 0.351 176.824 176.300 0.289 0.000 1.211 120 M CA -0.631 54.738 55.300 0.116 0.000 0.947 120 M CB 1.593 34.273 32.600 0.134 0.000 1.647 120 M HN 0.765 nan 8.290 nan 0.000 0.481 121 E N 0.879 121.256 120.200 0.294 0.000 2.442 121 E HA -0.062 4.287 4.350 -0.001 0.000 0.262 121 E C -1.457 175.366 176.600 0.372 0.000 1.004 121 E CA -0.113 56.525 56.400 0.396 0.000 0.928 121 E CB 0.437 30.289 29.700 0.252 0.000 0.937 121 E HN 0.517 nan 8.360 nan 0.000 0.446 122 Y N 3.951 124.394 120.300 0.238 0.000 2.316 122 Y HA 0.189 4.738 4.550 -0.002 0.000 0.331 122 Y C -0.453 175.566 175.900 0.198 0.000 1.083 122 Y CA -1.091 57.123 58.100 0.191 0.000 1.206 122 Y CB 1.001 39.559 38.460 0.162 0.000 1.195 122 Y HN 0.493 nan 8.280 nan 0.000 0.497 123 M N 9.877 129.275 119.600 -0.336 0.000 2.065 123 M HA 0.227 4.706 4.480 -0.001 0.000 0.332 123 M C -2.007 174.046 176.300 -0.412 0.000 0.988 123 M CA -2.135 53.030 55.300 -0.225 0.000 0.944 123 M CB 1.076 33.707 32.600 0.051 0.000 1.357 123 M HN 0.456 nan 8.290 nan 0.000 0.388 124 P HA -0.068 nan 4.420 nan 0.000 0.225 124 P C 1.356 178.680 177.300 0.039 0.000 1.148 124 P CA 1.114 64.065 63.100 -0.249 0.000 0.779 124 P CB 0.149 31.801 31.700 -0.080 0.000 0.780 125 G N -0.159 108.666 108.800 0.040 0.000 2.470 125 G HA2 0.132 4.091 3.960 -0.001 0.000 0.220 125 G HA3 0.132 4.091 3.960 -0.001 0.000 0.220 125 G C 0.888 175.855 174.900 0.111 0.000 1.121 125 G CA 0.634 45.798 45.100 0.107 0.000 0.766 125 G HN 0.676 nan 8.290 nan 0.000 0.553 126 G N 0.179 108.918 108.800 -0.102 0.000 2.757 126 G HA2 0.089 4.048 3.960 -0.001 0.000 0.638 126 G HA3 0.089 4.048 3.960 -0.001 0.000 0.638 126 G C -0.493 174.419 174.900 0.021 0.000 1.344 126 G CA -0.042 44.831 45.100 -0.377 0.000 0.855 126 G HN 0.838 nan 8.290 nan 0.000 0.537 127 D N -0.745 119.663 120.400 0.013 0.000 2.329 127 D HA 0.400 5.039 4.640 -0.001 0.000 0.246 127 D C 1.780 178.224 176.300 0.239 0.000 1.111 127 D CA -0.215 53.883 54.000 0.162 0.000 0.941 127 D CB 0.812 41.724 40.800 0.185 0.000 1.169 127 D HN 0.647 nan 8.370 nan 0.000 0.441 128 M N 1.016 120.745 119.600 0.215 0.000 2.117 128 M HA -0.134 4.345 4.480 -0.001 0.000 0.262 128 M C 1.723 178.153 176.300 0.216 0.000 1.065 128 M CA 1.250 56.677 55.300 0.211 0.000 1.114 128 M CB -0.272 32.374 32.600 0.076 0.000 1.361 128 M HN 0.520 nan 8.290 nan 0.000 0.408 129 F N 0.734 120.722 119.950 0.063 0.000 2.063 129 F HA -0.359 4.167 4.527 -0.002 0.000 0.298 129 F C 2.262 178.054 175.800 -0.013 0.000 1.105 129 F CA 2.471 60.485 58.000 0.024 0.000 1.215 129 F CB -0.742 38.278 39.000 0.034 0.000 0.972 129 F HN 0.178 nan 8.300 nan 0.000 0.483 130 S N -0.413 115.373 115.700 0.143 0.000 2.359 130 S HA -0.278 4.191 4.470 -0.001 0.000 0.223 130 S C 1.887 176.357 174.600 -0.217 0.000 1.039 130 S CA 1.624 59.777 58.200 -0.078 0.000 1.042 130 S CB -0.696 62.355 63.200 -0.248 0.000 0.915 130 S HN 0.557 nan 8.310 nan 0.000 0.439 131 H N -0.008 119.049 119.070 -0.022 0.000 2.363 131 H HA 0.051 4.606 4.556 -0.001 0.000 0.301 131 H C 2.242 177.520 175.328 -0.084 0.000 1.074 131 H CA 1.241 57.261 56.048 -0.048 0.000 1.354 131 H CB -0.675 29.054 29.762 -0.054 0.000 1.397 131 H HN 0.249 nan 8.280 nan 0.000 0.516 132 L N 1.275 122.481 121.223 -0.027 0.000 2.046 132 L HA -0.133 4.206 4.340 -0.001 0.000 0.208 132 L C 2.406 179.026 176.870 -0.415 0.000 1.077 132 L CA 1.471 56.038 54.840 -0.456 0.000 0.747 132 L CB -0.281 41.426 42.059 -0.586 0.000 0.896 132 L HN -0.052 nan 8.230 nan 0.000 0.432 133 R N -0.276 119.972 120.500 -0.420 0.000 2.075 133 R HA -0.125 4.214 4.340 -0.001 0.000 0.232 133 R C 2.421 178.583 176.300 -0.228 0.000 1.126 133 R CA 1.608 57.480 56.100 -0.380 0.000 0.963 133 R CB -0.755 29.234 30.300 -0.518 0.000 0.858 133 R HN 0.472 nan 8.270 nan 0.000 0.435 134 R N 0.681 121.074 120.500 -0.179 0.000 2.066 134 R HA -0.026 4.313 4.340 -0.001 0.000 0.232 134 R C 2.265 178.519 176.300 -0.076 0.000 1.131 134 R CA 1.368 57.409 56.100 -0.099 0.000 0.955 134 R CB -0.223 30.039 30.300 -0.064 0.000 0.851 134 R HN 0.136 nan 8.270 nan 0.000 0.432 135 I N -0.639 119.886 120.570 -0.075 0.000 2.439 135 I HA -0.016 4.154 4.170 -0.001 0.000 0.251 135 I C 1.815 177.879 176.117 -0.087 0.000 1.139 135 I CA 1.172 62.443 61.300 -0.048 0.000 1.438 135 I CB -0.038 37.970 38.000 0.014 0.000 1.085 135 I HN 0.674 nan 8.210 nan 0.000 0.427 136 G N 1.430 110.134 108.800 -0.161 0.000 2.611 136 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.208 136 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.208 136 G C 0.482 175.250 174.900 -0.221 0.000 1.201 136 G CA 0.061 45.065 45.100 -0.159 0.000 0.739 136 G HN 0.488 nan 8.290 nan 0.000 0.528 137 R N -0.928 119.441 120.500 -0.218 0.000 2.734 137 R HA 0.720 5.060 4.340 -0.001 0.000 0.271 137 R C -1.456 174.755 176.300 -0.148 0.000 1.021 137 R CA -1.023 54.912 56.100 -0.275 0.000 0.893 137 R CB 0.640 30.851 30.300 -0.147 0.000 1.244 137 R HN 0.182 nan 8.270 nan 0.000 0.464 138 F N 1.257 121.103 119.950 -0.173 0.000 2.404 138 F HA 0.365 4.892 4.527 -0.001 0.000 0.339 138 F C 1.033 176.771 175.800 -0.103 0.000 1.105 138 F CA -1.216 56.623 58.000 -0.268 0.000 1.087 138 F CB 1.781 40.542 39.000 -0.399 0.000 1.143 138 F HN 0.744 nan 8.300 nan 0.000 0.491 139 S N 1.696 117.479 115.700 0.137 0.000 2.560 139 S HA -0.006 4.463 4.470 -0.001 0.000 0.276 139 S C 1.041 175.708 174.600 0.112 0.000 1.350 139 S CA -0.343 57.913 58.200 0.093 0.000 1.024 139 S CB 0.497 63.733 63.200 0.059 0.000 0.864 139 S HN 0.693 nan 8.310 nan 0.000 0.536 140 E N 1.616 121.866 120.200 0.082 0.000 2.058 140 E HA -0.121 4.228 4.350 -0.001 0.000 0.194 140 E C -0.716 175.859 176.600 -0.042 0.000 0.997 140 E CA 1.499 57.969 56.400 0.115 0.000 0.801 140 E CB -1.532 28.254 29.700 0.142 0.000 0.746 140 E HN 0.610 nan 8.360 nan 0.000 0.450 141 P HA -0.175 nan 4.420 nan 0.000 0.216 141 P C 1.131 178.334 177.300 -0.160 0.000 1.150 141 P CA 1.344 64.319 63.100 -0.209 0.000 0.837 141 P CB -0.073 31.514 31.700 -0.188 0.000 0.786 142 H N -0.715 118.226 119.070 -0.214 0.000 2.333 142 H HA -0.006 4.549 4.556 -0.001 0.000 0.302 142 H C 1.932 177.110 175.328 -0.250 0.000 1.075 142 H CA 1.155 57.003 56.048 -0.333 0.000 1.348 142 H CB -0.155 29.427 29.762 -0.300 0.000 1.393 142 H HN -0.024 nan 8.280 nan 0.000 0.509 143 A N 1.213 124.152 122.820 0.198 0.000 1.902 143 A HA -0.205 4.114 4.320 -0.001 0.000 0.217 143 A C 2.367 180.149 177.584 0.330 0.000 1.181 143 A CA 1.621 53.873 52.037 0.358 0.000 0.623 143 A CB -0.683 18.551 19.000 0.390 0.000 0.818 143 A HN 0.488 nan 8.150 nan 0.000 0.443 144 R N -1.571 118.979 120.500 0.084 0.000 2.081 144 R HA -0.174 4.166 4.340 -0.001 0.000 0.235 144 R C 2.010 178.319 176.300 0.015 0.000 1.131 144 R CA 1.897 57.887 56.100 -0.182 0.000 0.960 144 R CB -0.505 29.285 30.300 -0.850 0.000 0.856 144 R HN 0.511 nan 8.270 nan 0.000 0.436 145 F N 0.648 120.445 119.950 -0.254 0.000 2.095 145 F HA -0.283 4.243 4.527 -0.002 0.000 0.298 145 F C 1.571 177.246 175.800 -0.208 0.000 1.104 145 F CA 1.612 59.413 58.000 -0.332 0.000 1.232 145 F CB -0.480 38.190 39.000 -0.549 0.000 0.987 145 F HN 0.024 nan 8.300 nan 0.000 0.475 146 Y N 0.524 120.788 120.300 -0.060 0.000 2.200 146 Y HA -0.052 4.497 4.550 -0.002 0.000 0.290 146 Y C 2.673 178.534 175.900 -0.064 0.000 1.137 146 Y CA 0.730 58.743 58.100 -0.144 0.000 1.163 146 Y CB -1.656 36.855 38.460 0.085 0.000 0.988 146 Y HN 0.183 nan 8.280 nan 0.000 0.518 147 A N -0.022 122.980 122.820 0.303 0.000 1.972 147 A HA -0.061 4.259 4.320 -0.001 0.000 0.219 147 A C 2.479 180.257 177.584 0.323 0.000 1.169 147 A CA 1.654 53.922 52.037 0.385 0.000 0.635 147 A CB -1.091 18.296 19.000 0.645 0.000 0.810 147 A HN 0.376 nan 8.150 nan 0.000 0.446 148 A N -0.543 122.403 122.820 0.211 0.000 1.930 148 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 148 A C 2.095 179.738 177.584 0.100 0.000 1.175 148 A CA 1.622 53.722 52.037 0.105 0.000 0.627 148 A CB -0.497 18.339 19.000 -0.273 0.000 0.815 148 A HN 0.652 nan 8.150 nan 0.000 0.443 149 Q N -0.533 119.150 119.800 -0.195 0.000 2.079 149 Q HA -0.092 4.247 4.340 -0.001 0.000 0.200 149 Q C 1.924 177.858 176.000 -0.110 0.000 0.974 149 Q CA 1.271 56.827 55.803 -0.412 0.000 0.840 149 Q CB -0.238 27.906 28.738 -0.990 0.000 0.898 149 Q HN 0.591 nan 8.270 nan 0.000 0.430 150 I N 0.161 120.664 120.570 -0.111 0.000 2.252 150 I HA -0.193 3.976 4.170 -0.001 0.000 0.245 150 I C 2.285 178.291 176.117 -0.185 0.000 1.102 150 I CA 0.971 62.116 61.300 -0.258 0.000 1.385 150 I CB -1.111 36.705 38.000 -0.307 0.000 1.064 150 I HN 0.063 nan 8.210 nan 0.000 0.414 151 V N 1.340 121.324 119.914 0.116 0.000 2.282 151 V HA -0.282 3.837 4.120 -0.001 0.000 0.249 151 V C 2.636 178.876 176.094 0.243 0.000 1.057 151 V CA 1.718 64.190 62.300 0.286 0.000 1.032 151 V CB -0.592 31.340 31.823 0.182 0.000 0.645 151 V HN 0.341 nan 8.190 nan 0.000 0.447 152 L N -0.598 120.788 121.223 0.272 0.000 2.093 152 L HA -0.140 4.200 4.340 -0.001 0.000 0.208 152 L C 2.572 179.621 176.870 0.299 0.000 1.085 152 L CA 1.785 56.839 54.840 0.356 0.000 0.755 152 L CB -0.928 41.507 42.059 0.627 0.000 0.904 152 L HN 0.353 nan 8.230 nan 0.000 0.435 153 T N -0.475 114.261 114.554 0.303 0.000 2.821 153 T HA -0.096 4.253 4.350 -0.001 0.000 0.267 153 T C 1.645 176.368 174.700 0.038 0.000 1.046 153 T CA 1.069 63.252 62.100 0.138 0.000 1.139 153 T CB -0.154 68.819 68.868 0.174 0.000 0.871 153 T HN 0.067 nan 8.240 nan 0.000 0.454 154 F N 1.464 121.308 119.950 -0.177 0.000 2.234 154 F HA 0.164 4.690 4.527 -0.001 0.000 0.296 154 F C 2.402 177.954 175.800 -0.412 0.000 1.089 154 F CA -0.057 57.600 58.000 -0.571 0.000 1.343 154 F CB -0.940 37.513 39.000 -0.911 0.000 1.040 154 F HN 0.242 nan 8.300 nan 0.000 0.498 155 E N -0.444 119.848 120.200 0.154 0.000 2.049 155 E HA -0.330 4.019 4.350 -0.001 0.000 0.198 155 E C 2.262 178.874 176.600 0.021 0.000 1.007 155 E CA 1.823 58.307 56.400 0.140 0.000 0.809 155 E CB -0.518 29.249 29.700 0.112 0.000 0.749 155 E HN 0.394 nan 8.360 nan 0.000 0.450 156 Y N 1.074 121.236 120.300 -0.229 0.000 2.014 156 Y HA -0.285 4.264 4.550 -0.001 0.000 0.270 156 Y C 2.098 177.845 175.900 -0.254 0.000 1.145 156 Y CA 2.196 60.083 58.100 -0.354 0.000 1.106 156 Y CB -0.565 37.321 38.460 -0.956 0.000 0.968 156 Y HN 0.044 nan 8.280 nan 0.000 0.484 157 L N -0.751 120.354 121.223 -0.196 0.000 2.012 157 L HA -0.310 4.029 4.340 -0.001 0.000 0.210 157 L C 2.514 179.278 176.870 -0.177 0.000 1.073 157 L CA 1.659 56.369 54.840 -0.217 0.000 0.748 157 L CB -0.863 41.203 42.059 0.012 0.000 0.891 157 L HN 0.370 nan 8.230 nan 0.000 0.431 158 H N -0.750 118.220 119.070 -0.166 0.000 2.457 158 H HA -0.090 4.465 4.556 -0.001 0.000 0.294 158 H C 2.577 177.802 175.328 -0.171 0.000 1.064 158 H CA 1.266 57.223 56.048 -0.153 0.000 1.330 158 H CB -0.357 29.369 29.762 -0.060 0.000 1.395 158 H HN 0.403 nan 8.280 nan 0.000 0.541 159 S N 0.049 115.700 115.700 -0.082 0.000 2.453 159 S HA -0.055 4.414 4.470 -0.001 0.000 0.231 159 S C 1.642 176.082 174.600 -0.267 0.000 1.005 159 S CA 0.447 58.559 58.200 -0.148 0.000 0.949 159 S CB -0.170 62.943 63.200 -0.145 0.000 0.774 159 S HN 0.087 nan 8.310 nan 0.000 0.510 160 L N 1.949 122.912 121.223 -0.434 0.000 2.591 160 L HA 0.297 4.636 4.340 -0.001 0.000 0.228 160 L C 0.251 176.857 176.870 -0.439 0.000 1.133 160 L CA 0.526 55.006 54.840 -0.600 0.000 0.880 160 L CB -1.226 40.156 42.059 -1.129 0.000 1.033 160 L HN 0.271 nan 8.230 nan 0.000 0.450 161 D N -0.920 119.316 120.400 -0.273 0.000 3.068 161 D HA -0.202 4.437 4.640 -0.001 0.000 0.218 161 D C 0.140 176.334 176.300 -0.178 0.000 1.145 161 D CA 0.477 54.358 54.000 -0.199 0.000 0.896 161 D CB -1.391 39.298 40.800 -0.185 0.000 1.105 161 D HN 0.261 nan 8.370 nan 0.000 0.423 162 L N 0.896 122.021 121.223 -0.164 0.000 2.312 162 L HA 0.500 4.839 4.340 -0.001 0.000 0.281 162 L C 0.935 177.824 176.870 0.031 0.000 1.070 162 L CA -0.483 54.323 54.840 -0.056 0.000 0.805 162 L CB 1.143 43.177 42.059 -0.042 0.000 1.174 162 L HN -0.105 nan 8.230 nan 0.000 0.434 163 I N 1.563 122.147 120.570 0.023 0.000 2.493 163 I HA 0.153 4.323 4.170 -0.001 0.000 0.298 163 I C -0.022 176.140 176.117 0.075 0.000 0.998 163 I CA -0.538 60.767 61.300 0.008 0.000 1.137 163 I CB 1.938 39.906 38.000 -0.053 0.000 1.310 163 I HN 0.591 nan 8.210 nan 0.000 0.445 164 Y N 5.104 125.353 120.300 -0.085 0.000 2.314 164 Y HA 0.168 4.717 4.550 -0.001 0.000 0.294 164 Y C 1.365 177.233 175.900 -0.054 0.000 1.139 164 Y CA 0.714 58.758 58.100 -0.094 0.000 1.162 164 Y CB 0.329 38.733 38.460 -0.093 0.000 1.121 164 Y HN 0.554 nan 8.280 nan 0.000 0.529 165 R N -0.078 120.262 120.500 -0.267 0.000 3.963 165 R HA -0.215 4.124 4.340 -0.001 0.000 0.394 165 R C -0.704 175.415 176.300 -0.301 0.000 1.131 165 R CA 1.095 57.054 56.100 -0.236 0.000 1.059 165 R CB -2.142 28.063 30.300 -0.158 0.000 1.614 165 R HN 0.416 nan 8.270 nan 0.000 0.546 166 D N 0.183 120.266 120.400 -0.529 0.000 2.914 166 D HA 0.134 4.773 4.640 -0.001 0.000 0.349 166 D C -0.853 175.456 176.300 0.016 0.000 1.540 166 D CA -0.442 53.413 54.000 -0.242 0.000 0.778 166 D CB 0.382 41.058 40.800 -0.206 0.000 1.213 166 D HN 0.046 nan 8.370 nan 0.000 0.451 167 L N 2.354 123.735 121.223 0.264 0.000 2.513 167 L HA 0.248 4.587 4.340 -0.001 0.000 0.272 167 L C -0.066 176.712 176.870 -0.153 0.000 1.187 167 L CA 0.988 56.022 54.840 0.322 0.000 0.895 167 L CB -0.252 42.096 42.059 0.482 0.000 1.147 167 L HN 0.226 nan 8.230 nan 0.000 0.483 168 K N 3.007 123.287 120.400 -0.200 0.000 2.660 168 K HA 0.386 4.706 4.320 -0.001 0.000 0.285 168 K C -2.831 173.721 176.600 -0.081 0.000 0.997 168 K CA -1.384 54.604 56.287 -0.499 0.000 0.861 168 K CB 0.624 32.772 32.500 -0.586 0.000 1.469 168 K HN 0.039 nan 8.250 nan 0.000 0.395 169 P HA -0.175 nan 4.420 nan 0.000 0.217 169 P C 0.344 177.756 177.300 0.186 0.000 1.148 169 P CA 1.373 64.565 63.100 0.152 0.000 0.828 169 P CB 0.157 31.993 31.700 0.228 0.000 0.783 170 E N -0.959 119.331 120.200 0.151 0.000 2.204 170 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 170 E C 1.206 177.861 176.600 0.092 0.000 0.990 170 E CA 0.935 57.377 56.400 0.069 0.000 0.821 170 E CB -0.646 29.012 29.700 -0.070 0.000 0.750 170 E HN 0.264 nan 8.360 nan 0.000 0.477 171 N N -0.433 118.325 118.700 0.096 0.000 2.236 171 N HA 0.121 4.861 4.740 -0.001 0.000 0.196 171 N C -0.690 174.899 175.510 0.132 0.000 1.114 171 N CA 0.173 53.301 53.050 0.130 0.000 0.859 171 N CB 0.520 39.106 38.487 0.166 0.000 0.982 171 N HN 0.088 nan 8.380 nan 0.000 0.493 172 L N 1.429 122.717 121.223 0.109 0.000 2.280 172 L HA 0.400 4.739 4.340 -0.001 0.000 0.287 172 L C -0.592 176.345 176.870 0.110 0.000 1.023 172 L CA -0.637 54.253 54.840 0.083 0.000 0.819 172 L CB 1.420 43.492 42.059 0.021 0.000 1.212 172 L HN -0.221 nan 8.230 nan 0.000 0.420 173 L N 4.297 125.600 121.223 0.134 0.000 2.343 173 L HA 0.489 4.828 4.340 -0.001 0.000 0.275 173 L C 0.100 177.052 176.870 0.137 0.000 1.056 173 L CA -0.580 54.355 54.840 0.158 0.000 0.804 173 L CB 1.993 44.166 42.059 0.190 0.000 1.203 173 L HN 0.400 nan 8.230 nan 0.000 0.440 174 I N 2.058 122.719 120.570 0.152 0.000 2.321 174 I HA 0.178 4.348 4.170 -0.001 0.000 0.291 174 I C 0.291 176.492 176.117 0.140 0.000 0.998 174 I CA -0.809 60.581 61.300 0.150 0.000 1.227 174 I CB 0.948 39.047 38.000 0.165 0.000 1.368 174 I HN 0.548 nan 8.210 nan 0.000 0.466 175 D N 4.976 125.468 120.400 0.153 0.000 2.433 175 D HA 0.103 4.742 4.640 -0.001 0.000 0.255 175 D C 0.550 176.910 176.300 0.099 0.000 1.226 175 D CA -0.322 53.755 54.000 0.128 0.000 1.015 175 D CB 0.717 41.601 40.800 0.141 0.000 1.091 175 D HN 0.465 nan 8.370 nan 0.000 0.527 176 Q N -1.291 118.553 119.800 0.074 0.000 2.369 176 Q HA -0.083 4.256 4.340 -0.001 0.000 0.206 176 Q C 1.371 177.373 176.000 0.003 0.000 0.963 176 Q CA 0.929 56.749 55.803 0.029 0.000 0.894 176 Q CB 0.001 28.735 28.738 -0.008 0.000 0.965 176 Q HN 0.533 nan 8.270 nan 0.000 0.475 177 Q N -1.167 118.674 119.800 0.068 0.000 2.360 177 Q HA 0.116 4.455 4.340 -0.001 0.000 0.202 177 Q C 0.735 176.865 176.000 0.217 0.000 0.915 177 Q CA 0.388 56.264 55.803 0.123 0.000 0.943 177 Q CB 0.925 29.751 28.738 0.147 0.000 1.064 177 Q HN 0.502 nan 8.270 nan 0.000 0.511 178 G N 0.244 109.136 108.800 0.153 0.000 2.176 178 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.253 178 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.253 178 G C -0.231 174.846 174.900 0.294 0.000 0.979 178 G CA -0.074 45.102 45.100 0.126 0.000 0.641 178 G HN 0.286 nan 8.290 nan 0.000 0.530 179 Y N 0.002 120.451 120.300 0.248 0.000 2.326 179 Y HA 0.679 5.229 4.550 -0.000 0.000 0.324 179 Y C 1.446 177.442 175.900 0.160 0.000 1.291 179 Y CA -0.842 57.392 58.100 0.224 0.000 1.348 179 Y CB 0.626 39.198 38.460 0.188 0.000 1.294 179 Y HN 0.127 nan 8.280 nan 0.000 0.525 180 I N 2.477 123.166 120.570 0.197 0.000 2.532 180 I HA 0.209 4.378 4.170 -0.001 0.000 0.292 180 I C -0.422 175.824 176.117 0.215 0.000 1.014 180 I CA -0.546 60.820 61.300 0.111 0.000 1.340 180 I CB 0.684 38.655 38.000 -0.049 0.000 1.422 180 I HN 0.362 nan 8.210 nan 0.000 0.528 181 K N 5.167 125.672 120.400 0.175 0.000 2.471 181 K HA 0.398 4.717 4.320 -0.001 0.000 0.252 181 K C -1.261 175.439 176.600 0.166 0.000 0.938 181 K CA -0.718 55.688 56.287 0.199 0.000 0.796 181 K CB 2.471 35.083 32.500 0.186 0.000 1.161 181 K HN 0.245 nan 8.250 nan 0.000 0.425 182 V N 2.586 122.602 119.914 0.169 0.000 2.470 182 V HA 0.280 4.399 4.120 -0.001 0.000 0.276 182 V C 0.466 176.726 176.094 0.276 0.000 1.040 182 V CA -0.118 62.255 62.300 0.121 0.000 1.008 182 V CB 0.693 32.494 31.823 -0.038 0.000 0.990 182 V HN 0.901 nan 8.190 nan 0.000 0.477 183 A N 3.745 126.723 122.820 0.263 0.000 2.347 183 A HA 0.765 5.084 4.320 -0.001 0.000 0.301 183 A C -0.050 177.749 177.584 0.358 0.000 1.163 183 A CA -0.510 51.738 52.037 0.352 0.000 0.860 183 A CB 0.865 20.021 19.000 0.260 0.000 1.367 183 A HN 0.829 nan 8.150 nan 0.000 0.461 184 D N -1.857 118.762 120.400 0.365 0.000 4.621 184 D HA -0.146 4.493 4.640 -0.001 0.000 0.241 184 D C -1.033 175.425 176.300 0.262 0.000 1.065 184 D CA 0.654 54.805 54.000 0.252 0.000 1.247 184 D CB -0.904 39.967 40.800 0.118 0.000 0.793 184 D HN 0.400 nan 8.370 nan 0.000 0.391 185 F N 1.230 121.244 119.950 0.108 0.000 2.772 185 F HA 0.364 4.890 4.527 -0.001 0.000 0.302 185 F C 2.125 177.886 175.800 -0.065 0.000 1.136 185 F CA 0.165 58.240 58.000 0.125 0.000 1.322 185 F CB 0.705 39.824 39.000 0.199 0.000 0.967 185 F HN 0.401 nan 8.300 nan 0.000 0.513 186 G N -0.344 108.357 108.800 -0.165 0.000 2.479 186 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.220 186 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.220 186 G C 1.114 175.579 174.900 -0.725 0.000 1.115 186 G CA 0.902 45.708 45.100 -0.490 0.000 0.757 186 G HN 0.305 nan 8.290 nan 0.000 0.560 187 F N 0.755 120.535 119.950 -0.283 0.000 2.682 187 F HA 0.584 5.110 4.527 -0.001 0.000 0.308 187 F C 1.404 177.068 175.800 -0.227 0.000 1.093 187 F CA -1.264 56.498 58.000 -0.397 0.000 1.244 187 F CB -0.026 38.714 39.000 -0.433 0.000 1.052 187 F HN 0.140 nan 8.300 nan 0.000 0.573 188 A N 1.414 124.257 122.820 0.039 0.000 2.462 188 A HA 0.435 4.754 4.320 -0.001 0.000 0.243 188 A C 0.263 177.976 177.584 0.214 0.000 1.076 188 A CA 0.078 52.206 52.037 0.153 0.000 0.773 188 A CB 0.256 19.478 19.000 0.370 0.000 1.010 188 A HN 0.300 nan 8.150 nan 0.000 0.493 189 K N 1.155 121.666 120.400 0.185 0.000 2.523 189 K HA 0.390 4.709 4.320 -0.001 0.000 0.257 189 K C -0.837 175.836 176.600 0.121 0.000 0.932 189 K CA -0.632 55.767 56.287 0.187 0.000 0.812 189 K CB 1.664 34.254 32.500 0.150 0.000 1.326 189 K HN 0.758 nan 8.250 nan 0.000 0.433 190 R N 3.158 123.737 120.500 0.131 0.000 2.196 190 R HA 0.379 4.718 4.340 -0.001 0.000 0.340 190 R C -1.326 174.978 176.300 0.006 0.000 1.043 190 R CA -0.373 55.717 56.100 -0.017 0.000 0.883 190 R CB 0.617 30.782 30.300 -0.225 0.000 1.078 190 R HN 0.317 nan 8.270 nan 0.000 0.462 191 V N 3.807 123.689 119.914 -0.053 0.000 2.711 191 V HA 0.304 4.423 4.120 -0.001 0.000 0.304 191 V C -0.640 175.396 176.094 -0.098 0.000 1.097 191 V CA -1.144 61.119 62.300 -0.062 0.000 0.906 191 V CB 1.857 33.612 31.823 -0.113 0.000 1.015 191 V HN 0.680 nan 8.190 nan 0.000 0.427 192 K N 2.853 123.208 120.400 -0.075 0.000 2.201 192 K HA 0.694 5.014 4.320 -0.001 0.000 0.278 192 K C 0.835 177.375 176.600 -0.100 0.000 1.027 192 K CA 0.620 56.857 56.287 -0.083 0.000 0.909 192 K CB 1.516 33.985 32.500 -0.052 0.000 1.062 192 K HN 1.281 nan 8.250 nan 0.000 0.465 193 G N 2.507 111.233 108.800 -0.122 0.000 2.512 193 G HA2 -0.277 3.682 3.960 -0.001 0.000 0.240 193 G HA3 -0.277 3.682 3.960 -0.001 0.000 0.240 193 G C -0.690 174.052 174.900 -0.263 0.000 1.246 193 G CA -0.621 44.389 45.100 -0.150 0.000 0.919 193 G HN 0.593 nan 8.290 nan 0.000 0.577 194 R N -0.299 119.975 120.500 -0.375 0.000 2.536 194 R HA 0.715 5.054 4.340 -0.001 0.000 0.279 194 R C -0.054 175.577 176.300 -1.115 0.000 1.001 194 R CA 0.150 55.830 56.100 -0.700 0.000 1.027 194 R CB 1.700 31.564 30.300 -0.727 0.000 1.096 194 R HN 0.717 nan 8.270 nan 0.000 0.502 195 T N 0.190 113.927 114.554 -1.362 0.000 2.841 195 T HA 0.573 4.922 4.350 -0.001 0.000 0.296 195 T C -1.397 172.482 174.700 -1.368 0.000 1.166 195 T CA -0.619 60.720 62.100 -1.268 0.000 1.007 195 T CB 0.914 69.395 68.868 -0.646 0.000 1.253 195 T HN 0.455 nan 8.240 nan 0.000 0.511 199 C N 1.523 120.665 119.300 -0.264 0.000 3.285 199 C HA 1.037 5.496 4.460 -0.001 0.000 0.325 199 C C 0.290 174.958 174.990 -0.537 0.000 1.304 199 C CA 0.266 58.940 59.018 -0.573 0.000 1.319 199 C CB 1.095 28.208 27.740 -1.045 0.000 1.640 199 C HN 1.677 nan 8.230 nan 0.000 0.477 200 G N 0.881 109.319 108.800 -0.604 0.000 2.298 200 G HA2 0.463 4.422 3.960 -0.001 0.000 0.309 200 G HA3 0.463 4.422 3.960 -0.001 0.000 0.309 200 G C -0.959 173.904 174.900 -0.063 0.000 1.279 200 G CA -0.006 44.932 45.100 -0.270 0.000 1.042 200 G HN 1.424 nan 8.290 nan 0.000 0.480 201 T N 2.173 116.766 114.554 0.066 0.000 2.841 201 T HA 0.615 4.964 4.350 -0.001 0.000 0.283 201 T C -1.596 173.252 174.700 0.246 0.000 1.000 201 T CA -0.714 61.482 62.100 0.161 0.000 0.977 201 T CB 2.500 71.468 68.868 0.167 0.000 0.979 201 T HN 0.269 nan 8.240 nan 0.000 0.446 202 P HA -0.139 nan 4.420 nan 0.000 0.215 202 P C 1.166 178.666 177.300 0.333 0.000 1.163 202 P CA 1.201 64.513 63.100 0.352 0.000 0.894 202 P CB 0.241 32.072 31.700 0.218 0.000 0.791 203 E N -2.389 118.003 120.200 0.320 0.000 2.267 203 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 203 E C 1.362 178.074 176.600 0.187 0.000 0.998 203 E CA 1.092 57.659 56.400 0.279 0.000 0.830 203 E CB -0.629 29.241 29.700 0.285 0.000 0.751 203 E HN 0.456 nan 8.360 nan 0.000 0.491 204 Y N -0.512 119.954 120.300 0.276 0.000 2.458 204 Y HA 0.227 4.777 4.550 -0.001 0.000 0.254 204 Y C 0.264 176.346 175.900 0.303 0.000 1.120 204 Y CA -0.290 57.998 58.100 0.313 0.000 1.282 204 Y CB 0.399 39.002 38.460 0.238 0.000 1.109 204 Y HN -0.119 nan 8.280 nan 0.000 0.526 205 L N 1.119 122.484 121.223 0.236 0.000 2.462 205 L HA 0.204 4.544 4.340 -0.001 0.000 0.272 205 L C 0.776 177.444 176.870 -0.337 0.000 1.166 205 L CA -0.537 54.276 54.840 -0.044 0.000 0.880 205 L CB 0.197 42.175 42.059 -0.135 0.000 1.142 205 L HN 0.078 nan 8.230 nan 0.000 0.473 206 A N 5.916 128.346 122.820 -0.649 0.000 2.425 206 A HA 0.276 4.595 4.320 -0.001 0.000 0.242 206 A C -1.366 175.665 177.584 -0.922 0.000 1.077 206 A CA -1.067 50.173 52.037 -1.329 0.000 0.781 206 A CB -0.012 18.488 19.000 -0.833 0.000 1.020 206 A HN 0.620 nan 8.150 nan 0.000 0.494 207 P HA -0.249 nan 4.420 nan 0.000 0.216 207 P C 1.329 178.387 177.300 -0.403 0.000 1.154 207 P CA 1.851 64.599 63.100 -0.586 0.000 0.865 207 P CB 0.012 31.410 31.700 -0.504 0.000 0.789 208 E N -0.003 119.974 120.200 -0.373 0.000 2.153 208 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 208 E C 2.013 178.467 176.600 -0.244 0.000 0.988 208 E CA 1.220 57.479 56.400 -0.235 0.000 0.811 208 E CB -1.209 28.397 29.700 -0.156 0.000 0.746 208 E HN 0.290 nan 8.360 nan 0.000 0.466 209 I N 0.999 121.323 120.570 -0.410 0.000 2.202 209 I HA -0.209 3.960 4.170 -0.001 0.000 0.242 209 I C 2.672 178.595 176.117 -0.323 0.000 1.091 209 I CA 0.901 61.939 61.300 -0.436 0.000 1.368 209 I CB -0.237 37.394 38.000 -0.616 0.000 1.058 209 I HN -0.003 nan 8.210 nan 0.000 0.410 210 I N 0.557 120.898 120.570 -0.382 0.000 2.264 210 I HA -0.273 3.896 4.170 -0.001 0.000 0.248 210 I C 1.904 177.865 176.117 -0.260 0.000 1.111 210 I CA 1.422 62.479 61.300 -0.405 0.000 1.382 210 I CB -0.143 37.590 38.000 -0.444 0.000 1.060 210 I HN 0.202 nan 8.210 nan 0.000 0.418 211 L N 0.238 121.342 121.223 -0.198 0.000 2.627 211 L HA 0.118 4.457 4.340 -0.001 0.000 0.232 211 L C 0.629 177.462 176.870 -0.062 0.000 1.150 211 L CA -0.105 54.663 54.840 -0.120 0.000 0.917 211 L CB -0.335 41.657 42.059 -0.111 0.000 1.104 211 L HN 0.182 nan 8.230 nan 0.000 0.445 212 S N 0.192 115.861 115.700 -0.051 0.000 3.559 212 S HA -0.200 4.269 4.470 -0.001 0.000 0.369 212 S C 0.251 174.912 174.600 0.103 0.000 0.987 212 S CA 0.924 59.145 58.200 0.035 0.000 1.187 212 S CB -1.491 61.725 63.200 0.027 0.000 0.914 212 S HN 0.495 nan 8.310 nan 0.000 0.480 213 K N 0.733 121.191 120.400 0.097 0.000 2.106 213 K HA 0.552 4.871 4.320 -0.001 0.000 0.246 213 K C 1.045 177.755 176.600 0.183 0.000 0.987 213 K CA -0.293 56.071 56.287 0.129 0.000 0.904 213 K CB 0.718 33.248 32.500 0.049 0.000 1.071 213 K HN 0.293 nan 8.250 nan 0.000 0.453 214 G N 1.212 110.094 108.800 0.136 0.000 2.380 214 G HA2 0.197 4.156 3.960 -0.001 0.000 0.242 214 G HA3 0.197 4.156 3.960 -0.001 0.000 0.242 214 G C -0.810 173.966 174.900 -0.207 0.000 1.298 214 G CA 0.177 45.079 45.100 -0.330 0.000 0.878 214 G HN 0.595 nan 8.290 nan 0.000 0.542 215 Y N 0.608 120.658 120.300 -0.417 0.000 2.669 215 Y HA 0.761 5.310 4.550 -0.002 0.000 0.335 215 Y C -0.273 175.448 175.900 -0.299 0.000 1.116 215 Y CA -1.455 56.475 58.100 -0.282 0.000 1.081 215 Y CB 1.511 39.837 38.460 -0.225 0.000 1.297 215 Y HN 0.650 nan 8.280 nan 0.000 0.484 216 N N -0.522 118.186 118.700 0.014 0.000 3.550 216 N HA 0.197 4.936 4.740 -0.001 0.000 0.345 216 N C -0.098 175.387 175.510 -0.042 0.000 1.647 216 N CA -0.479 52.512 53.050 -0.098 0.000 0.737 216 N CB 0.354 38.756 38.487 -0.143 0.000 2.178 216 N HN 0.774 nan 8.380 nan 0.000 0.638 217 K N -1.230 119.059 120.400 -0.184 0.000 2.442 217 K HA 0.159 4.478 4.320 -0.001 0.000 0.198 217 K C 1.439 177.909 176.600 -0.217 0.000 1.042 217 K CA 1.014 57.071 56.287 -0.383 0.000 0.958 217 K CB -0.392 31.612 32.500 -0.828 0.000 0.766 217 K HN 0.443 nan 8.250 nan 0.000 0.474 218 A N 2.163 124.996 122.820 0.021 0.000 2.084 218 A HA -0.145 4.174 4.320 -0.001 0.000 0.221 218 A C 2.390 180.082 177.584 0.180 0.000 1.161 218 A CA 1.798 53.963 52.037 0.214 0.000 0.653 218 A CB -0.847 18.266 19.000 0.189 0.000 0.802 218 A HN 0.351 nan 8.150 nan 0.000 0.457 219 V N -2.477 117.462 119.914 0.041 0.000 2.626 219 V HA -0.163 3.956 4.120 -0.001 0.000 0.252 219 V C 1.697 177.836 176.094 0.075 0.000 1.067 219 V CA 2.241 64.549 62.300 0.013 0.000 1.081 219 V CB -0.728 30.979 31.823 -0.194 0.000 0.686 219 V HN 0.359 nan 8.190 nan 0.000 0.468 220 D N 0.066 120.402 120.400 -0.107 0.000 2.117 220 D HA -0.114 4.526 4.640 -0.001 0.000 0.198 220 D C 1.830 178.106 176.300 -0.040 0.000 0.982 220 D CA 1.788 55.607 54.000 -0.302 0.000 0.828 220 D CB -0.337 39.870 40.800 -0.988 0.000 0.967 220 D HN 0.718 nan 8.370 nan 0.000 0.464 221 W N 0.625 122.072 121.300 0.245 0.000 2.381 221 W HA -0.116 4.543 4.660 -0.002 0.000 0.301 221 W C 2.430 179.147 176.519 0.330 0.000 1.205 221 W CA -0.081 57.462 57.345 0.332 0.000 1.285 221 W CB -0.498 29.128 29.460 0.276 0.000 1.133 221 W HN 0.062 nan 8.180 nan 0.000 0.521 222 W N 1.570 123.084 121.300 0.357 0.000 2.315 222 W HA -0.337 4.322 4.660 -0.001 0.000 0.323 222 W C 2.185 178.863 176.519 0.265 0.000 1.233 222 W CA 2.910 60.404 57.345 0.248 0.000 1.267 222 W CB -1.094 28.452 29.460 0.143 0.000 1.160 222 W HN -0.068 nan 8.180 nan 0.000 0.474 223 A N 0.813 123.979 122.820 0.577 0.000 1.986 223 A HA -0.250 4.069 4.320 -0.001 0.000 0.220 223 A C 1.984 179.849 177.584 0.468 0.000 1.171 223 A CA 1.992 54.362 52.037 0.554 0.000 0.640 223 A CB -1.180 18.161 19.000 0.568 0.000 0.811 223 A HN 0.400 nan 8.150 nan 0.000 0.451 224 L N 0.126 121.637 121.223 0.481 0.000 2.046 224 L HA -0.033 4.306 4.340 -0.001 0.000 0.208 224 L C 2.401 179.442 176.870 0.284 0.000 1.077 224 L CA 2.290 57.398 54.840 0.447 0.000 0.747 224 L CB -1.204 41.216 42.059 0.602 0.000 0.896 224 L HN 0.305 nan 8.230 nan 0.000 0.432 225 G N -0.832 108.066 108.800 0.163 0.000 2.476 225 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.218 225 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.218 225 G C 1.533 176.410 174.900 -0.039 0.000 1.164 225 G CA 1.426 46.512 45.100 -0.022 0.000 0.768 225 G HN 0.358 nan 8.290 nan 0.000 0.560 226 V N 0.685 120.535 119.914 -0.107 0.000 2.287 226 V HA -0.156 3.963 4.120 -0.001 0.000 0.248 226 V C 2.692 178.817 176.094 0.050 0.000 1.053 226 V CA 1.753 63.940 62.300 -0.190 0.000 1.027 226 V CB -0.595 30.935 31.823 -0.489 0.000 0.646 226 V HN 0.342 nan 8.190 nan 0.000 0.447 227 L N -0.330 121.079 121.223 0.309 0.000 2.056 227 L HA -0.097 4.242 4.340 -0.001 0.000 0.207 227 L C 2.186 179.218 176.870 0.269 0.000 1.078 227 L CA 1.795 56.881 54.840 0.411 0.000 0.749 227 L CB -0.392 41.917 42.059 0.417 0.000 0.901 227 L HN 0.191 nan 8.230 nan 0.000 0.433 228 I N -1.727 118.968 120.570 0.208 0.000 2.179 228 I HA -0.345 3.824 4.170 -0.001 0.000 0.242 228 I C 2.374 178.528 176.117 0.060 0.000 1.088 228 I CA 1.609 62.977 61.300 0.113 0.000 1.357 228 I CB -0.488 37.497 38.000 -0.026 0.000 1.051 228 I HN 0.335 nan 8.210 nan 0.000 0.409 229 Y N 1.718 122.000 120.300 -0.030 0.000 2.081 229 Y HA -0.352 4.197 4.550 -0.001 0.000 0.280 229 Y C 2.601 178.530 175.900 0.049 0.000 1.163 229 Y CA 2.238 60.372 58.100 0.058 0.000 1.135 229 Y CB -0.442 38.032 38.460 0.024 0.000 0.970 229 Y HN 0.171 nan 8.280 nan 0.000 0.498 230 E N -0.501 119.894 120.200 0.325 0.000 2.085 230 E HA -0.251 4.098 4.350 -0.001 0.000 0.194 230 E C 2.233 178.839 176.600 0.010 0.000 0.994 230 E CA 1.649 58.155 56.400 0.177 0.000 0.801 230 E CB -0.217 29.602 29.700 0.199 0.000 0.743 230 E HN 0.551 nan 8.360 nan 0.000 0.453 231 M N -0.179 119.450 119.600 0.048 0.000 2.080 231 M HA -0.182 4.297 4.480 -0.001 0.000 0.260 231 M C 2.384 178.646 176.300 -0.064 0.000 1.068 231 M CA 1.723 57.010 55.300 -0.022 0.000 1.109 231 M CB -0.136 32.626 32.600 0.269 0.000 1.342 231 M HN 0.194 nan 8.290 nan 0.000 0.405 232 A N -0.457 122.347 122.820 -0.026 0.000 1.943 232 A HA 0.245 4.564 4.320 -0.001 0.000 0.213 232 A C 2.257 179.927 177.584 0.143 0.000 1.181 232 A CA 1.209 53.222 52.037 -0.040 0.000 0.653 232 A CB -0.549 18.205 19.000 -0.410 0.000 0.833 232 A HN 0.450 nan 8.150 nan 0.000 0.451 233 A N -1.774 121.082 122.820 0.060 0.000 1.935 233 A HA 0.385 4.704 4.320 -0.001 0.000 0.214 233 A C 2.018 179.361 177.584 -0.401 0.000 1.178 233 A CA 1.650 53.532 52.037 -0.259 0.000 0.640 233 A CB -0.706 17.717 19.000 -0.963 0.000 0.825 233 A HN 1.787 nan 8.150 nan 0.000 0.447 234 G N -2.843 105.764 108.800 -0.322 0.000 2.176 234 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.232 234 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.232 234 G C 0.069 174.898 174.900 -0.117 0.000 0.986 234 G CA 0.565 45.524 45.100 -0.235 0.000 0.643 234 G HN 1.545 nan 8.290 nan 0.000 0.522 235 Y N -1.778 118.514 120.300 -0.014 0.000 2.597 235 Y HA 0.819 5.369 4.550 -0.001 0.000 0.340 235 Y C -2.939 173.040 175.900 0.132 0.000 1.097 235 Y CA -3.171 54.894 58.100 -0.058 0.000 1.037 235 Y CB 0.613 38.941 38.460 -0.220 0.000 1.305 235 Y HN 0.063 nan 8.280 nan 0.000 0.463 236 P HA 0.249 nan 4.420 nan 0.000 0.276 236 P C -2.246 175.012 177.300 -0.070 0.000 1.252 236 P CA -1.929 61.237 63.100 0.111 0.000 0.802 236 P CB 1.079 32.827 31.700 0.079 0.000 1.035 237 P HA -0.027 nan 4.420 nan 0.000 0.221 237 P C -0.343 176.270 177.300 -1.146 0.000 1.150 237 P CA 1.473 63.619 63.100 -1.591 0.000 0.800 237 P CB -0.011 30.431 31.700 -2.097 0.000 0.787 238 F N 0.949 120.822 119.950 -0.128 0.000 2.577 238 F HA 0.426 4.952 4.527 -0.001 0.000 0.344 238 F C -0.116 175.731 175.800 0.078 0.000 1.145 238 F CA -1.417 56.545 58.000 -0.064 0.000 0.996 238 F CB 0.754 39.734 39.000 -0.034 0.000 1.248 238 F HN -0.214 nan 8.300 nan 0.000 0.447 239 F N 0.958 120.943 119.950 0.058 0.000 2.588 239 F HA 1.018 5.545 4.527 -0.001 0.000 0.310 239 F C -0.843 174.960 175.800 0.005 0.000 1.082 239 F CA -1.325 56.696 58.000 0.035 0.000 0.929 239 F CB 1.524 40.540 39.000 0.027 0.000 1.254 239 F HN 0.613 nan 8.300 nan 0.000 0.455 240 A N 2.097 125.005 122.820 0.147 0.000 2.493 240 A HA 0.485 4.804 4.320 -0.001 0.000 0.300 240 A C -0.581 177.061 177.584 0.096 0.000 1.152 240 A CA -0.538 51.517 52.037 0.030 0.000 0.643 240 A CB 0.673 19.636 19.000 -0.061 0.000 1.316 240 A HN 0.696 nan 8.150 nan 0.000 0.469 241 D N 0.022 120.448 120.400 0.044 0.000 2.289 241 D HA 0.102 4.741 4.640 -0.001 0.000 0.207 241 D C 0.114 176.423 176.300 0.013 0.000 0.966 241 D CA 1.401 55.426 54.000 0.043 0.000 0.868 241 D CB 0.329 41.146 40.800 0.029 0.000 0.943 241 D HN 0.505 nan 8.370 nan 0.000 0.514 242 Q N -0.938 118.847 119.800 -0.025 0.000 2.423 242 Q HA 0.287 4.626 4.340 -0.001 0.000 0.278 242 Q C -2.054 173.856 176.000 -0.149 0.000 1.097 242 Q CA -1.777 53.990 55.803 -0.059 0.000 0.809 242 Q CB 2.495 31.201 28.738 -0.053 0.000 1.391 242 Q HN -0.256 nan 8.270 nan 0.000 0.428 243 P HA -0.214 nan 4.420 nan 0.000 0.216 243 P C 1.022 177.794 177.300 -0.880 0.000 1.153 243 P CA 1.218 63.999 63.100 -0.532 0.000 0.858 243 P CB 0.197 31.669 31.700 -0.380 0.000 0.789 244 I N -0.747 119.553 120.570 -0.449 0.000 2.286 244 I HA -0.308 3.861 4.170 -0.001 0.000 0.248 244 I C 2.059 178.050 176.117 -0.210 0.000 1.115 244 I CA 1.666 62.809 61.300 -0.261 0.000 1.392 244 I CB -0.221 37.748 38.000 -0.052 0.000 1.065 244 I HN -0.052 nan 8.210 nan 0.000 0.418 245 Q N 0.382 120.071 119.800 -0.185 0.000 2.167 245 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 245 Q C 2.246 178.167 176.000 -0.132 0.000 0.970 245 Q CA 1.645 57.374 55.803 -0.124 0.000 0.855 245 Q CB -0.111 28.570 28.738 -0.095 0.000 0.911 245 Q HN 0.577 nan 8.270 nan 0.000 0.438 246 I N -0.075 120.374 120.570 -0.200 0.000 2.179 246 I HA -0.297 3.872 4.170 -0.001 0.000 0.242 246 I C 1.770 177.850 176.117 -0.061 0.000 1.088 246 I CA 1.201 62.426 61.300 -0.124 0.000 1.357 246 I CB -0.332 37.587 38.000 -0.135 0.000 1.051 246 I HN 0.191 nan 8.210 nan 0.000 0.409 247 Y N 1.366 121.630 120.300 -0.061 0.000 2.224 247 Y HA -0.186 4.363 4.550 -0.002 0.000 0.289 247 Y C 2.535 178.351 175.900 -0.140 0.000 1.146 247 Y CA 0.620 58.652 58.100 -0.114 0.000 1.182 247 Y CB -1.154 37.253 38.460 -0.089 0.000 0.983 247 Y HN 0.296 nan 8.280 nan 0.000 0.524 248 E N 0.440 120.655 120.200 0.025 0.000 2.077 248 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 248 E C 1.995 178.553 176.600 -0.070 0.000 0.989 248 E CA 1.212 57.597 56.400 -0.025 0.000 0.800 248 E CB -0.258 29.424 29.700 -0.030 0.000 0.746 248 E HN 0.496 nan 8.360 nan 0.000 0.452 249 K N 0.717 121.069 120.400 -0.080 0.000 2.057 249 K HA -0.093 4.226 4.320 -0.001 0.000 0.206 249 K C 2.263 178.684 176.600 -0.299 0.000 1.050 249 K CA 0.977 57.215 56.287 -0.082 0.000 0.935 249 K CB -0.153 32.373 32.500 0.043 0.000 0.715 249 K HN 0.099 nan 8.250 nan 0.000 0.439 250 I N 1.122 121.383 120.570 -0.515 0.000 2.163 250 I HA -0.241 3.928 4.170 -0.001 0.000 0.243 250 I C 2.181 178.055 176.117 -0.405 0.000 1.085 250 I CA 1.192 62.011 61.300 -0.802 0.000 1.347 250 I CB -0.323 37.370 38.000 -0.512 0.000 1.044 250 I HN 0.031 nan 8.210 nan 0.000 0.408 251 V N -1.732 118.034 119.914 -0.247 0.000 3.573 251 V HA -0.021 4.098 4.120 -0.001 0.000 0.270 251 V C 2.204 178.237 176.094 -0.103 0.000 1.221 251 V CA 1.201 63.400 62.300 -0.168 0.000 1.163 251 V CB -0.680 31.063 31.823 -0.133 0.000 0.847 251 V HN 0.485 nan 8.190 nan 0.000 0.468 252 S N 0.260 115.904 115.700 -0.094 0.000 2.461 252 S HA 0.258 4.727 4.470 -0.001 0.000 0.228 252 S C 1.938 176.532 174.600 -0.010 0.000 1.005 252 S CA 1.078 59.252 58.200 -0.043 0.000 0.942 252 S CB -0.151 63.029 63.200 -0.033 0.000 0.776 252 S HN 1.791 nan 8.310 nan 0.000 0.514 253 G N 0.829 109.635 108.800 0.011 0.000 2.176 253 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.253 253 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.253 253 G C -0.083 174.861 174.900 0.073 0.000 0.979 253 G CA 0.279 45.412 45.100 0.054 0.000 0.641 253 G HN 0.602 nan 8.290 nan 0.000 0.530 254 K N 0.043 120.486 120.400 0.071 0.000 2.207 254 K HA 0.722 5.041 4.320 -0.001 0.000 0.255 254 K C -0.632 176.015 176.600 0.078 0.000 0.941 254 K CA -0.715 55.600 56.287 0.047 0.000 0.825 254 K CB 3.031 35.540 32.500 0.014 0.000 1.119 254 K HN 0.222 nan 8.250 nan 0.000 0.430 255 V N 1.912 121.779 119.914 -0.078 0.000 2.777 255 V HA 0.416 4.535 4.120 -0.001 0.000 0.306 255 V C -0.650 175.120 176.094 -0.540 0.000 1.112 255 V CA -1.054 61.062 62.300 -0.306 0.000 0.917 255 V CB 1.991 33.557 31.823 -0.427 0.000 1.018 255 V HN 0.701 nan 8.190 nan 0.000 0.426 256 R N 2.552 122.748 120.500 -0.507 0.000 2.393 256 R HA 0.698 5.038 4.340 -0.001 0.000 0.310 256 R C -1.663 174.373 176.300 -0.441 0.000 0.968 256 R CA -0.450 55.406 56.100 -0.407 0.000 0.867 256 R CB 1.816 32.005 30.300 -0.185 0.000 1.124 256 R HN 0.585 nan 8.270 nan 0.000 0.450 257 F N 3.041 122.929 119.950 -0.103 0.000 2.443 257 F HA 0.385 4.912 4.527 -0.001 0.000 0.335 257 F C -1.559 173.924 175.800 -0.528 0.000 1.104 257 F CA -2.788 54.985 58.000 -0.378 0.000 1.013 257 F CB 0.752 39.589 39.000 -0.272 0.000 1.136 257 F HN 0.292 nan 8.300 nan 0.000 0.470 258 P HA 0.008 nan 4.420 nan 0.000 0.267 258 P C 0.656 177.707 177.300 -0.416 0.000 1.201 258 P CA 0.161 62.906 63.100 -0.592 0.000 0.775 258 P CB 0.554 31.633 31.700 -1.035 0.000 0.854 259 S N 0.961 116.565 115.700 -0.159 0.000 2.423 259 S HA -0.218 4.251 4.470 -0.001 0.000 0.231 259 S C 1.523 176.133 174.600 0.016 0.000 1.014 259 S CA 1.343 59.520 58.200 -0.038 0.000 0.965 259 S CB -1.321 61.895 63.200 0.025 0.000 0.785 259 S HN 0.726 nan 8.310 nan 0.000 0.495 260 H N -0.726 118.378 119.070 0.056 0.000 2.547 260 H HA 0.328 4.883 4.556 -0.002 0.000 0.272 260 H C -0.085 175.369 175.328 0.210 0.000 0.989 260 H CA -0.293 55.820 56.048 0.109 0.000 1.214 260 H CB -0.626 29.192 29.762 0.095 0.000 1.389 260 H HN 0.260 nan 8.280 nan 0.000 0.577 261 F N 3.200 122.929 119.950 -0.369 0.000 2.578 261 F HA 0.073 4.599 4.527 -0.001 0.000 0.381 261 F C 1.005 176.711 175.800 -0.157 0.000 1.069 261 F CA -0.675 57.157 58.000 -0.281 0.000 1.231 261 F CB 0.120 38.884 39.000 -0.394 0.000 1.086 261 F HN 0.310 nan 8.300 nan 0.000 0.564 262 S N 1.377 117.082 115.700 0.009 0.000 2.576 262 S HA 0.053 4.522 4.470 -0.001 0.000 0.272 262 S C 1.362 175.935 174.600 -0.045 0.000 1.352 262 S CA -0.178 58.027 58.200 0.009 0.000 1.021 262 S CB 0.889 64.120 63.200 0.051 0.000 0.887 262 S HN 0.719 nan 8.310 nan 0.000 0.542 263 S N 0.773 116.458 115.700 -0.025 0.000 2.419 263 S HA -0.162 4.307 4.470 -0.001 0.000 0.233 263 S C 1.025 175.595 174.600 -0.050 0.000 1.016 263 S CA 1.251 59.421 58.200 -0.049 0.000 0.974 263 S CB -0.695 62.492 63.200 -0.021 0.000 0.786 263 S HN 0.773 nan 8.310 nan 0.000 0.492 264 D N 1.271 121.678 120.400 0.011 0.000 2.149 264 D HA 0.024 4.663 4.640 -0.001 0.000 0.201 264 D C 1.888 178.179 176.300 -0.015 0.000 0.972 264 D CA 0.779 54.837 54.000 0.097 0.000 0.835 264 D CB -0.480 40.441 40.800 0.202 0.000 0.966 264 D HN 0.390 nan 8.370 nan 0.000 0.476 265 L N 1.673 122.742 121.223 -0.257 0.000 1.994 265 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 265 L C 1.890 178.359 176.870 -0.668 0.000 1.071 265 L CA 1.827 56.172 54.840 -0.826 0.000 0.745 265 L CB -0.470 41.040 42.059 -0.916 0.000 0.892 265 L HN -0.165 nan 8.230 nan 0.000 0.431 266 K N -0.562 119.500 120.400 -0.563 0.000 2.113 266 K HA -0.265 4.054 4.320 -0.001 0.000 0.208 266 K C 1.848 178.115 176.600 -0.555 0.000 1.047 266 K CA 1.950 57.735 56.287 -0.836 0.000 0.928 266 K CB -0.380 31.652 32.500 -0.780 0.000 0.716 266 K HN 0.560 nan 8.250 nan 0.000 0.446 267 D N 0.810 121.033 120.400 -0.295 0.000 2.137 267 D HA -0.099 4.540 4.640 -0.001 0.000 0.202 267 D C 1.922 178.068 176.300 -0.256 0.000 0.970 267 D CA 0.379 54.291 54.000 -0.147 0.000 0.837 267 D CB 0.086 40.914 40.800 0.046 0.000 0.981 267 D HN 0.014 nan 8.370 nan 0.000 0.475 268 L N 0.418 121.397 121.223 -0.406 0.000 1.997 268 L HA -0.204 4.136 4.340 -0.001 0.000 0.216 268 L C 2.277 178.865 176.870 -0.470 0.000 1.074 268 L CA 1.424 55.839 54.840 -0.709 0.000 0.763 268 L CB -0.412 41.210 42.059 -0.729 0.000 0.890 268 L HN 0.296 nan 8.230 nan 0.000 0.434 269 L N -0.886 120.101 121.223 -0.393 0.000 2.093 269 L HA -0.214 4.125 4.340 -0.001 0.000 0.208 269 L C 2.754 179.577 176.870 -0.079 0.000 1.085 269 L CA 0.999 55.722 54.840 -0.195 0.000 0.755 269 L CB -0.463 41.559 42.059 -0.062 0.000 0.904 269 L HN 0.260 nan 8.230 nan 0.000 0.435 270 R N 0.178 120.634 120.500 -0.073 0.000 2.120 270 R HA -0.155 4.185 4.340 -0.001 0.000 0.234 270 R C 1.830 178.062 176.300 -0.113 0.000 1.123 270 R CA 1.746 57.854 56.100 0.013 0.000 0.975 270 R CB -0.292 30.027 30.300 0.032 0.000 0.866 270 R HN 0.502 nan 8.270 nan 0.000 0.446 271 N N -0.289 118.226 118.700 -0.309 0.000 2.376 271 N HA -0.006 4.733 4.740 -0.001 0.000 0.177 271 N C 1.457 176.809 175.510 -0.263 0.000 1.024 271 N CA 0.438 53.196 53.050 -0.487 0.000 0.893 271 N CB 0.217 37.870 38.487 -1.391 0.000 0.980 271 N HN 0.105 nan 8.380 nan 0.000 0.439 272 L N 0.128 121.244 121.223 -0.178 0.000 2.127 272 L HA 0.070 4.409 4.340 -0.001 0.000 0.203 272 L C 0.639 177.467 176.870 -0.071 0.000 1.080 272 L CA 0.654 55.487 54.840 -0.012 0.000 0.768 272 L CB -0.087 41.979 42.059 0.012 0.000 0.924 272 L HN 0.140 nan 8.230 nan 0.000 0.444 273 L N 1.029 122.105 121.223 -0.245 0.000 2.934 273 L HA 0.146 4.485 4.340 -0.001 0.000 0.233 273 L C 0.001 176.863 176.870 -0.013 0.000 1.358 273 L CA -0.260 54.235 54.840 -0.576 0.000 1.233 273 L CB -0.315 41.397 42.059 -0.578 0.000 1.594 273 L HN 0.145 nan 8.230 nan 0.000 0.439 274 Q N -0.150 119.787 119.800 0.228 0.000 2.340 274 Q HA 0.215 4.554 4.340 -0.001 0.000 0.259 274 Q C 0.516 176.758 176.000 0.403 0.000 0.964 274 Q CA -0.187 55.774 55.803 0.263 0.000 0.900 274 Q CB 1.888 30.718 28.738 0.152 0.000 1.228 274 Q HN 0.173 nan 8.270 nan 0.000 0.449 275 V N 2.543 122.646 119.914 0.314 0.000 2.427 275 V HA -0.109 4.011 4.120 -0.001 0.000 0.248 275 V C 0.664 176.814 176.094 0.093 0.000 1.051 275 V CA 1.619 64.016 62.300 0.162 0.000 1.048 275 V CB -0.371 31.498 31.823 0.077 0.000 0.666 275 V HN 0.807 nan 8.190 nan 0.000 0.456 276 D N 0.510 120.972 120.400 0.103 0.000 2.383 276 D HA 0.080 4.719 4.640 -0.001 0.000 0.245 276 D C 1.165 177.522 176.300 0.094 0.000 1.263 276 D CA 0.218 54.264 54.000 0.077 0.000 0.936 276 D CB 0.585 41.427 40.800 0.070 0.000 1.053 276 D HN 0.196 nan 8.370 nan 0.000 0.507 277 L N 2.671 123.941 121.223 0.077 0.000 2.270 277 L HA -0.238 4.102 4.340 -0.001 0.000 0.217 277 L C 2.335 179.257 176.870 0.086 0.000 1.107 277 L CA 1.670 56.562 54.840 0.087 0.000 0.772 277 L CB -0.505 41.587 42.059 0.055 0.000 0.902 277 L HN 0.496 nan 8.230 nan 0.000 0.439 278 T N -4.588 110.009 114.554 0.072 0.000 3.113 278 T HA -0.056 4.293 4.350 -0.001 0.000 0.256 278 T C 1.453 176.204 174.700 0.085 0.000 1.131 278 T CA 0.517 62.657 62.100 0.066 0.000 1.074 278 T CB 0.074 68.972 68.868 0.050 0.000 0.944 278 T HN 0.218 nan 8.240 nan 0.000 0.516 279 K N -0.064 120.400 120.400 0.107 0.000 2.438 279 K HA 0.304 4.623 4.320 -0.001 0.000 0.206 279 K C 0.567 177.278 176.600 0.184 0.000 1.081 279 K CA -0.370 55.997 56.287 0.134 0.000 1.053 279 K CB 0.794 33.357 32.500 0.106 0.000 0.908 279 K HN 0.151 nan 8.250 nan 0.000 0.556 280 R N 1.390 122.003 120.500 0.188 0.000 2.267 280 R HA 0.125 4.464 4.340 -0.001 0.000 0.319 280 R C -0.752 175.728 176.300 0.299 0.000 1.067 280 R CA -0.475 55.763 56.100 0.230 0.000 0.936 280 R CB 0.222 30.672 30.300 0.249 0.000 1.006 280 R HN -0.182 nan 8.270 nan 0.000 0.452 281 F N 2.997 122.954 119.950 0.011 0.000 2.635 281 F HA 0.040 4.566 4.527 -0.001 0.000 0.379 281 F C 1.776 177.441 175.800 -0.224 0.000 1.094 281 F CA 1.734 59.680 58.000 -0.090 0.000 1.300 281 F CB 0.531 39.473 39.000 -0.095 0.000 1.035 281 F HN 0.918 nan 8.300 nan 0.000 0.581 282 G N 2.638 111.242 108.800 -0.327 0.000 2.258 282 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.233 282 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.233 282 G C 0.978 175.774 174.900 -0.174 0.000 1.006 282 G CA 0.401 45.045 45.100 -0.760 0.000 0.620 282 G HN 0.655 nan 8.290 nan 0.000 0.511 283 N N 0.000 118.701 118.700 0.001 0.000 2.205 283 N HA 0.395 5.134 4.740 -0.001 0.000 0.201 283 N C 0.896 176.424 175.510 0.030 0.000 1.128 283 N CA 0.025 53.122 53.050 0.078 0.000 0.867 283 N CB 0.081 38.651 38.487 0.137 0.000 0.996 283 N HN 0.547 nan 8.380 nan 0.000 0.503 284 L N 0.447 121.661 121.223 -0.015 0.000 2.397 284 L HA 0.340 4.680 4.340 -0.001 0.000 0.266 284 L C 1.770 178.615 176.870 -0.043 0.000 1.040 284 L CA -0.922 53.907 54.840 -0.018 0.000 0.800 284 L CB 0.553 42.599 42.059 -0.022 0.000 1.324 284 L HN -0.015 nan 8.230 nan 0.000 0.469 285 K N -0.127 120.251 120.400 -0.036 0.000 2.160 285 K HA -0.218 4.101 4.320 -0.001 0.000 0.206 285 K C 0.982 177.545 176.600 -0.062 0.000 1.047 285 K CA 2.117 58.381 56.287 -0.039 0.000 0.930 285 K CB -0.543 31.941 32.500 -0.028 0.000 0.720 285 K HN 0.502 nan 8.250 nan 0.000 0.450 286 N N 0.614 119.257 118.700 -0.096 0.000 2.467 286 N HA 0.042 4.781 4.740 -0.001 0.000 0.184 286 N C 0.842 176.259 175.510 -0.155 0.000 1.106 286 N CA 0.806 53.780 53.050 -0.126 0.000 0.892 286 N CB 0.569 38.961 38.487 -0.158 0.000 0.969 286 N HN 0.521 nan 8.380 nan 0.000 0.454 287 G N 0.210 108.920 108.800 -0.150 0.000 2.583 287 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.292 287 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.292 287 G C 0.875 175.613 174.900 -0.269 0.000 1.203 287 G CA 0.219 45.231 45.100 -0.146 0.000 0.987 287 G HN 0.227 nan 8.290 nan 0.000 0.554 288 V N 1.580 121.356 119.914 -0.231 0.000 2.759 288 V HA -0.102 4.017 4.120 -0.001 0.000 0.256 288 V C 2.411 178.288 176.094 -0.363 0.000 1.080 288 V CA 3.009 65.099 62.300 -0.350 0.000 1.101 288 V CB -0.860 30.866 31.823 -0.162 0.000 0.698 288 V HN 0.629 nan 8.190 nan 0.000 0.477 289 N N -0.140 118.389 118.700 -0.285 0.000 2.309 289 N HA -0.154 4.585 4.740 -0.001 0.000 0.182 289 N C 1.368 176.722 175.510 -0.260 0.000 1.018 289 N CA 1.249 54.144 53.050 -0.259 0.000 0.876 289 N CB -0.144 38.231 38.487 -0.187 0.000 0.972 289 N HN 0.472 nan 8.380 nan 0.000 0.434 290 D N 0.794 120.970 120.400 -0.374 0.000 2.182 290 D HA -0.111 4.528 4.640 -0.001 0.000 0.201 290 D C 1.769 177.805 176.300 -0.439 0.000 0.986 290 D CA 0.852 54.499 54.000 -0.588 0.000 0.847 290 D CB 0.039 40.167 40.800 -1.119 0.000 0.942 290 D HN 0.378 nan 8.370 nan 0.000 0.467 291 I N 0.409 120.808 120.570 -0.283 0.000 2.270 291 I HA -0.133 4.036 4.170 -0.001 0.000 0.239 291 I C 2.329 178.525 176.117 0.132 0.000 1.080 291 I CA 0.510 61.830 61.300 0.033 0.000 1.383 291 I CB -0.033 37.887 38.000 -0.133 0.000 1.097 291 I HN -0.189 nan 8.210 nan 0.000 0.420 292 K N 0.830 121.121 120.400 -0.182 0.000 2.218 292 K HA -0.158 4.161 4.320 -0.001 0.000 0.205 292 K C 1.024 177.731 176.600 0.178 0.000 1.046 292 K CA 1.202 57.324 56.287 -0.275 0.000 0.933 292 K CB -0.190 31.858 32.500 -0.753 0.000 0.728 292 K HN 0.308 nan 8.250 nan 0.000 0.454 293 N N -0.264 118.519 118.700 0.139 0.000 2.236 293 N HA -0.052 4.687 4.740 -0.001 0.000 0.196 293 N C 0.125 175.796 175.510 0.267 0.000 1.114 293 N CA 0.075 53.235 53.050 0.184 0.000 0.859 293 N CB 0.094 38.615 38.487 0.056 0.000 0.982 293 N HN 0.248 nan 8.380 nan 0.000 0.493 294 H N 1.171 120.421 119.070 0.299 0.000 2.836 294 H HA 0.034 4.589 4.556 -0.002 0.000 0.368 294 H C 0.766 176.278 175.328 0.307 0.000 1.164 294 H CA 0.674 56.924 56.048 0.336 0.000 1.425 294 H CB 1.310 31.352 29.762 0.467 0.000 1.414 294 H HN -0.185 nan 8.280 nan 0.000 0.614 295 K N 2.685 122.915 120.400 -0.282 0.000 2.152 295 K HA -0.178 4.141 4.320 -0.001 0.000 0.206 295 K C 1.884 178.552 176.600 0.115 0.000 1.048 295 K CA 1.491 57.724 56.287 -0.091 0.000 0.933 295 K CB -0.259 32.119 32.500 -0.204 0.000 0.721 295 K HN 0.576 nan 8.250 nan 0.000 0.447 296 W N -0.314 121.053 121.300 0.112 0.000 2.350 296 W HA -0.130 4.530 4.660 -0.001 0.000 0.289 296 W C 0.568 176.975 176.519 -0.187 0.000 1.215 296 W CA 1.278 58.581 57.345 -0.070 0.000 1.236 296 W CB -0.040 29.314 29.460 -0.177 0.000 1.130 296 W HN -0.036 nan 8.180 nan 0.000 0.541 297 F N -0.062 120.033 119.950 0.240 0.000 2.645 297 F HA 0.312 4.838 4.527 -0.001 0.000 0.300 297 F C 1.951 177.762 175.800 0.019 0.000 1.115 297 F CA 0.356 58.393 58.000 0.061 0.000 1.355 297 F CB -0.988 38.221 39.000 0.348 0.000 1.026 297 F HN -0.083 nan 8.300 nan 0.000 0.536 298 A N -0.040 122.860 122.820 0.132 0.000 2.070 298 A HA -0.193 4.126 4.320 -0.001 0.000 0.220 298 A C 2.313 179.897 177.584 0.001 0.000 1.159 298 A CA 2.230 54.312 52.037 0.075 0.000 0.656 298 A CB -1.009 18.009 19.000 0.031 0.000 0.800 298 A HN 0.396 nan 8.150 nan 0.000 0.453 299 T N -3.882 110.628 114.554 -0.073 0.000 3.065 299 T HA 0.081 4.430 4.350 -0.001 0.000 0.252 299 T C 0.690 175.297 174.700 -0.155 0.000 1.099 299 T CA 0.763 62.795 62.100 -0.113 0.000 1.063 299 T CB -0.533 68.243 68.868 -0.153 0.000 0.948 299 T HN 0.192 nan 8.240 nan 0.000 0.506 300 T N 3.849 118.278 114.554 -0.208 0.000 2.769 300 T HA 0.174 4.523 4.350 -0.001 0.000 0.293 300 T C -0.398 174.010 174.700 -0.487 0.000 0.931 300 T CA -0.320 61.524 62.100 -0.427 0.000 1.139 300 T CB 0.576 69.020 68.868 -0.706 0.000 0.881 300 T HN 0.238 nan 8.240 nan 0.000 0.532 301 D N 2.449 122.652 120.400 -0.327 0.000 2.393 301 D HA 0.098 4.737 4.640 -0.001 0.000 0.232 301 D C 0.330 176.514 176.300 -0.194 0.000 1.192 301 D CA -0.669 53.222 54.000 -0.182 0.000 0.882 301 D CB 0.386 41.143 40.800 -0.072 0.000 1.038 301 D HN 0.593 nan 8.370 nan 0.000 0.499 302 W N 3.534 124.847 121.300 0.020 0.000 2.358 302 W HA -0.143 4.515 4.660 -0.002 0.000 0.303 302 W C 2.157 178.707 176.519 0.052 0.000 1.208 302 W CA -0.123 57.235 57.345 0.021 0.000 1.274 302 W CB -0.124 29.328 29.460 -0.014 0.000 1.138 302 W HN 0.431 nan 8.180 nan 0.000 0.515 303 I N 0.458 121.166 120.570 0.231 0.000 2.286 303 I HA -0.236 3.933 4.170 -0.001 0.000 0.248 303 I C 2.464 178.679 176.117 0.163 0.000 1.115 303 I CA 1.691 63.087 61.300 0.161 0.000 1.392 303 I CB -1.896 36.158 38.000 0.091 0.000 1.065 303 I HN -0.002 nan 8.210 nan 0.000 0.418 304 A N 0.958 123.844 122.820 0.109 0.000 1.972 304 A HA -0.158 4.161 4.320 -0.001 0.000 0.219 304 A C 2.237 179.899 177.584 0.129 0.000 1.169 304 A CA 1.132 53.221 52.037 0.086 0.000 0.635 304 A CB -0.466 18.560 19.000 0.043 0.000 0.810 304 A HN 0.264 nan 8.150 nan 0.000 0.446 305 I N -1.605 119.057 120.570 0.153 0.000 2.163 305 I HA -0.219 3.950 4.170 -0.001 0.000 0.240 305 I C 2.415 178.741 176.117 0.347 0.000 1.081 305 I CA 1.675 63.114 61.300 0.230 0.000 1.353 305 I CB -1.514 36.547 38.000 0.101 0.000 1.054 305 I HN 0.582 nan 8.210 nan 0.000 0.407 306 Y N 2.150 122.566 120.300 0.194 0.000 2.151 306 Y HA -0.275 4.273 4.550 -0.002 0.000 0.284 306 Y C 2.517 178.339 175.900 -0.130 0.000 1.166 306 Y CA 1.855 59.978 58.100 0.039 0.000 1.163 306 Y CB -0.305 38.109 38.460 -0.076 0.000 0.974 306 Y HN 0.270 nan 8.280 nan 0.000 0.511 307 Q N 0.165 119.916 119.800 -0.081 0.000 2.444 307 Q HA 0.041 4.380 4.340 -0.001 0.000 0.206 307 Q C -0.027 175.828 176.000 -0.242 0.000 0.948 307 Q CA 0.434 56.121 55.803 -0.194 0.000 0.946 307 Q CB 0.143 28.873 28.738 -0.014 0.000 1.027 307 Q HN 0.432 nan 8.270 nan 0.000 0.513 308 R N 0.267 120.617 120.500 -0.251 0.000 3.525 308 R HA -0.218 4.122 4.340 -0.001 0.000 0.276 308 R C 0.456 176.682 176.300 -0.123 0.000 1.116 308 R CA 1.246 57.077 56.100 -0.449 0.000 0.745 308 R CB -1.952 27.874 30.300 -0.790 0.000 1.185 308 R HN 0.361 nan 8.270 nan 0.000 0.454 309 K N -1.271 119.144 120.400 0.024 0.000 2.358 309 K HA 0.195 4.514 4.320 -0.001 0.000 0.197 309 K C 0.324 176.985 176.600 0.102 0.000 1.025 309 K CA -0.190 56.125 56.287 0.046 0.000 1.104 309 K CB 0.828 33.336 32.500 0.012 0.000 0.855 309 K HN 0.020 nan 8.250 nan 0.000 0.531 310 V N 2.897 122.941 119.914 0.217 0.000 2.649 310 V HA 0.060 4.179 4.120 -0.001 0.000 0.292 310 V C 0.266 176.449 176.094 0.147 0.000 1.055 310 V CA -0.480 61.925 62.300 0.175 0.000 1.023 310 V CB 1.250 33.207 31.823 0.223 0.000 0.992 310 V HN 0.254 nan 8.190 nan 0.000 0.480 311 E N 2.622 122.793 120.200 -0.048 0.000 2.316 311 E HA 0.455 4.804 4.350 -0.001 0.000 0.275 311 E C -0.013 176.322 176.600 -0.441 0.000 1.029 311 E CA -0.267 56.039 56.400 -0.155 0.000 0.871 311 E CB 1.344 30.946 29.700 -0.163 0.000 1.022 311 E HN 0.812 nan 8.360 nan 0.000 0.418 312 A N 4.751 127.265 122.820 -0.510 0.000 2.340 312 A HA 0.247 4.567 4.320 -0.001 0.000 0.268 312 A C -1.338 175.734 177.584 -0.853 0.000 1.100 312 A CA -1.165 50.257 52.037 -1.026 0.000 0.803 312 A CB 0.117 18.761 19.000 -0.592 0.000 1.043 312 A HN 0.478 nan 8.150 nan 0.000 0.488 313 P HA -0.005 nan 4.420 nan 0.000 0.223 313 P C -0.220 176.776 177.300 -0.508 0.000 1.151 313 P CA 1.172 63.763 63.100 -0.849 0.000 0.787 313 P CB 0.026 30.905 31.700 -1.369 0.000 0.788 314 F N -0.215 119.376 119.950 -0.598 0.000 2.604 314 F HA 0.521 5.047 4.527 -0.001 0.000 0.316 314 F C -1.803 173.867 175.800 -0.217 0.000 1.136 314 F CA -1.256 56.547 58.000 -0.329 0.000 0.989 314 F CB 1.256 40.108 39.000 -0.247 0.000 1.258 314 F HN -0.376 nan 8.300 nan 0.000 0.451 315 I N 7.863 127.889 120.570 -0.907 0.000 2.439 315 I HA 0.373 4.542 4.170 -0.001 0.000 0.285 315 I C -2.163 173.377 176.117 -0.962 0.000 1.021 315 I CA -1.996 58.871 61.300 -0.722 0.000 1.091 315 I CB 2.159 39.953 38.000 -0.343 0.000 1.242 315 I HN 0.426 nan 8.210 nan 0.000 0.439 316 P HA 0.080 nan 4.420 nan 0.000 0.272 316 P C -0.843 176.370 177.300 -0.145 0.000 1.223 316 P CA -0.529 62.292 63.100 -0.465 0.000 0.784 316 P CB 0.746 32.373 31.700 -0.122 0.000 0.923 317 K N 1.936 122.326 120.400 -0.018 0.000 2.379 317 K HA 0.147 4.466 4.320 -0.001 0.000 0.284 317 K C -0.785 175.884 176.600 0.115 0.000 1.044 317 K CA -0.149 56.165 56.287 0.046 0.000 0.974 317 K CB -0.411 32.125 32.500 0.060 0.000 0.962 317 K HN 0.243 nan 8.250 nan 0.000 0.474 318 F N 4.306 124.245 119.950 -0.018 0.000 2.445 318 F HA 0.219 4.746 4.527 0.000 0.000 0.359 318 F C 0.159 175.971 175.800 0.021 0.000 1.101 318 F CA 0.015 58.017 58.000 0.003 0.000 1.177 318 F CB 0.855 39.852 39.000 -0.005 0.000 1.110 318 F HN 0.606 nan 8.300 nan 0.000 0.522 319 K N 3.970 124.085 120.400 -0.475 0.000 2.564 319 K HA 0.491 4.810 4.320 -0.001 0.000 0.205 319 K C -0.099 176.195 176.600 -0.511 0.000 1.053 319 K CA 0.115 56.202 56.287 -0.334 0.000 1.072 319 K CB 0.606 33.015 32.500 -0.152 0.000 0.822 319 K HN 0.884 nan 8.250 nan 0.000 0.497 320 G N 2.049 110.134 108.800 -1.191 0.000 2.515 320 G HA2 -0.106 3.853 3.960 -0.001 0.000 0.686 320 G HA3 -0.106 3.853 3.960 -0.001 0.000 0.686 320 G C -3.181 171.329 174.900 -0.649 0.000 1.274 320 G CA -1.335 43.304 45.100 -0.769 0.000 0.874 320 G HN -0.087 nan 8.290 nan 0.000 0.631 321 P HA 0.482 nan 4.420 nan 0.000 0.279 321 P C 1.081 178.261 177.300 -0.200 0.000 1.239 321 P CA 1.438 64.575 63.100 0.062 0.000 0.789 321 P CB 1.205 33.077 31.700 0.286 0.000 0.933 322 G N 1.919 110.451 108.800 -0.447 0.000 2.241 322 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.244 322 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.244 322 G C 0.137 174.902 174.900 -0.226 0.000 0.998 322 G CA 0.276 44.900 45.100 -0.793 0.000 0.621 322 G HN 0.707 nan 8.290 nan 0.000 0.519 323 D N 0.905 121.256 120.400 -0.082 0.000 2.443 323 D HA 0.471 5.110 4.640 -0.001 0.000 0.239 323 D C 1.584 177.992 176.300 0.181 0.000 1.136 323 D CA 1.246 55.245 54.000 -0.001 0.000 0.879 323 D CB 0.753 41.505 40.800 -0.080 0.000 1.195 323 D HN 0.415 nan 8.370 nan 0.000 0.443 324 T N -0.902 113.762 114.554 0.182 0.000 3.200 324 T HA 0.087 4.436 4.350 -0.001 0.000 0.284 324 T C 1.536 176.422 174.700 0.310 0.000 1.009 324 T CA 0.184 62.484 62.100 0.333 0.000 0.907 324 T CB -0.314 68.677 68.868 0.205 0.000 1.120 324 T HN 0.291 nan 8.240 nan 0.000 0.534 325 S N 2.184 117.995 115.700 0.184 0.000 2.419 325 S HA -0.122 4.347 4.470 -0.001 0.000 0.233 325 S C 1.649 176.300 174.600 0.086 0.000 1.016 325 S CA 0.681 58.950 58.200 0.115 0.000 0.974 325 S CB -0.670 62.569 63.200 0.064 0.000 0.786 325 S HN 0.498 nan 8.310 nan 0.000 0.492 326 N N 0.630 119.362 118.700 0.052 0.000 2.461 326 N HA 0.238 4.978 4.740 -0.001 0.000 0.188 326 N C -0.851 174.418 175.510 -0.402 0.000 1.134 326 N CA 0.331 53.273 53.050 -0.180 0.000 0.878 326 N CB -0.032 38.289 38.487 -0.277 0.000 0.972 326 N HN 0.445 nan 8.380 nan 0.000 0.456 327 F N 0.227 120.254 119.950 0.128 0.000 2.556 327 F HA 0.328 4.854 4.527 -0.002 0.000 0.327 327 F C 0.818 176.701 175.800 0.138 0.000 1.059 327 F CA -1.149 56.952 58.000 0.168 0.000 0.953 327 F CB 1.026 40.160 39.000 0.224 0.000 1.227 327 F HN -0.253 nan 8.300 nan 0.000 0.478 328 D N 0.093 120.691 120.400 0.329 0.000 2.433 328 D HA 0.179 4.818 4.640 -0.001 0.000 0.255 328 D C -0.900 175.408 176.300 0.014 0.000 1.226 328 D CA -0.059 53.978 54.000 0.062 0.000 1.015 328 D CB 0.572 41.297 40.800 -0.125 0.000 1.091 328 D HN 0.330 nan 8.370 nan 0.000 0.527 329 D N -0.042 120.259 120.400 -0.165 0.000 2.193 329 D HA 0.277 4.917 4.640 -0.001 0.000 0.244 329 D C -0.495 175.630 176.300 -0.293 0.000 1.064 329 D CA -0.062 53.886 54.000 -0.085 0.000 0.845 329 D CB 0.707 41.489 40.800 -0.029 0.000 1.148 329 D HN 0.208 nan 8.370 nan 0.000 0.464 330 Y N 0.033 120.362 120.300 0.048 0.000 2.598 330 Y HA 0.208 4.757 4.550 -0.002 0.000 0.340 330 Y C 0.921 176.837 175.900 0.027 0.000 1.038 330 Y CA -1.054 57.068 58.100 0.036 0.000 1.100 330 Y CB 1.189 39.670 38.460 0.034 0.000 1.281 330 Y HN 0.108 nan 8.280 nan 0.000 0.488 331 E N 1.889 122.199 120.200 0.183 0.000 2.324 331 E HA 0.055 4.404 4.350 -0.001 0.000 0.271 331 E C -0.825 175.835 176.600 0.099 0.000 1.028 331 E CA -0.296 56.167 56.400 0.105 0.000 0.890 331 E CB 0.631 30.377 29.700 0.077 0.000 1.004 331 E HN 0.405 nan 8.360 nan 0.000 0.431 332 E N 2.882 123.125 120.200 0.073 0.000 2.257 332 E HA 0.082 4.431 4.350 -0.001 0.000 0.278 332 E C -0.375 176.249 176.600 0.040 0.000 1.049 332 E CA 0.175 56.608 56.400 0.055 0.000 0.876 332 E CB 0.928 30.657 29.700 0.048 0.000 1.035 332 E HN 0.453 nan 8.360 nan 0.000 0.419 333 E N 2.457 122.675 120.200 0.031 0.000 2.199 333 E HA 0.130 4.479 4.350 -0.001 0.000 0.269 333 E C -0.478 176.134 176.600 0.020 0.000 0.899 333 E CA -0.654 55.759 56.400 0.022 0.000 0.772 333 E CB 1.254 30.962 29.700 0.013 0.000 1.155 333 E HN 0.253 nan 8.360 nan 0.000 0.408 334 E N 2.215 122.428 120.200 0.021 0.000 2.392 334 E HA 0.116 4.465 4.350 -0.001 0.000 0.256 334 E C -0.055 176.562 176.600 0.028 0.000 1.145 334 E CA -0.136 56.280 56.400 0.026 0.000 0.929 334 E CB 0.639 30.354 29.700 0.025 0.000 0.998 334 E HN 0.422 nan 8.360 nan 0.000 0.442 335 I N 2.987 123.582 120.570 0.042 0.000 2.269 335 I HA 0.163 4.333 4.170 -0.001 0.000 0.293 335 I C 0.768 176.917 176.117 0.053 0.000 1.106 335 I CA -0.089 61.246 61.300 0.059 0.000 1.248 335 I CB -0.291 37.769 38.000 0.101 0.000 1.444 335 I HN 0.112 nan 8.210 nan 0.000 0.497 336 R N 4.168 124.688 120.500 0.034 0.000 2.340 336 R HA 0.570 4.909 4.340 -0.001 0.000 0.300 336 R C -0.329 175.994 176.300 0.039 0.000 1.069 336 R CA -0.289 55.829 56.100 0.030 0.000 0.984 336 R CB 1.572 31.880 30.300 0.014 0.000 1.003 336 R HN 0.336 nan 8.270 nan 0.000 0.459 340 N N 3.502 122.218 118.700 0.027 0.000 2.405 340 N HA 0.290 5.029 4.740 -0.001 0.000 0.299 340 N C -0.831 174.697 175.510 0.031 0.000 1.075 340 N CA -0.331 52.735 53.050 0.027 0.000 0.884 340 N CB 2.179 40.680 38.487 0.023 0.000 1.194 340 N HN 0.309 nan 8.380 nan 0.000 0.491 341 E N 1.607 121.829 120.200 0.036 0.000 2.376 341 E HA 0.005 4.354 4.350 -0.001 0.000 0.266 341 E C -0.689 175.936 176.600 0.041 0.000 1.009 341 E CA -0.098 56.327 56.400 0.042 0.000 0.902 341 E CB 0.478 30.207 29.700 0.049 0.000 0.972 341 E HN 0.151 nan 8.360 nan 0.000 0.439 342 K N 3.238 123.662 120.400 0.041 0.000 2.206 342 K HA 0.242 4.562 4.320 -0.001 0.000 0.264 342 K C -0.274 176.381 176.600 0.090 0.000 0.967 342 K CA -0.618 55.698 56.287 0.049 0.000 0.844 342 K CB 1.382 33.899 32.500 0.028 0.000 1.099 342 K HN 0.765 nan 8.250 nan 0.000 0.441 343 C N 1.906 121.267 119.300 0.101 0.000 4.350 343 C HA -0.127 4.332 4.460 -0.001 0.000 0.302 343 C C 1.884 176.974 174.990 0.166 0.000 1.390 343 C CA 0.560 59.668 59.018 0.150 0.000 2.016 343 C CB -2.400 25.529 27.740 0.315 0.000 1.271 343 C HN 1.086 nan 8.230 nan 0.000 0.760 344 G N 1.309 110.169 108.800 0.101 0.000 2.418 344 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.217 344 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.217 344 G C 1.543 176.488 174.900 0.075 0.000 1.158 344 G CA 1.201 46.360 45.100 0.098 0.000 0.771 344 G HN 0.716 nan 8.290 nan 0.000 0.545 345 K N 0.939 121.353 120.400 0.024 0.000 2.116 345 K HA 0.064 4.383 4.320 -0.001 0.000 0.203 345 K C 2.024 178.580 176.600 -0.074 0.000 1.052 345 K CA 1.177 57.456 56.287 -0.014 0.000 0.952 345 K CB -0.511 31.975 32.500 -0.024 0.000 0.729 345 K HN 0.261 nan 8.250 nan 0.000 0.446 346 E N 0.561 120.662 120.200 -0.164 0.000 2.085 346 E HA -0.096 4.254 4.350 -0.001 0.000 0.194 346 E C 0.871 177.145 176.600 -0.542 0.000 0.994 346 E CA 1.321 57.455 56.400 -0.443 0.000 0.801 346 E CB -0.224 29.049 29.700 -0.711 0.000 0.743 346 E HN 0.336 nan 8.360 nan 0.000 0.453 347 F N -0.094 119.864 119.950 0.013 0.000 2.708 347 F HA 0.203 4.729 4.527 -0.001 0.000 0.300 347 F C 1.649 177.498 175.800 0.081 0.000 1.118 347 F CA -0.132 57.891 58.000 0.039 0.000 1.307 347 F CB -0.000 38.979 39.000 -0.035 0.000 0.986 347 F HN -0.073 nan 8.300 nan 0.000 0.522 348 S N 0.345 116.135 115.700 0.150 0.000 2.374 348 S HA -0.326 4.143 4.470 -0.001 0.000 0.227 348 S C 1.814 176.492 174.600 0.130 0.000 1.037 348 S CA 1.823 60.096 58.200 0.121 0.000 1.024 348 S CB -0.694 62.539 63.200 0.056 0.000 0.861 348 S HN 0.711 nan 8.310 nan 0.000 0.456 349 E N 0.073 120.342 120.200 0.115 0.000 2.427 349 E HA 0.066 4.416 4.350 -0.001 0.000 0.196 349 E C 0.663 177.330 176.600 0.112 0.000 1.028 349 E CA -0.336 56.108 56.400 0.074 0.000 0.864 349 E CB -0.267 29.439 29.700 0.010 0.000 0.813 349 E HN 0.549 nan 8.360 nan 0.000 0.514 350 F N 0.000 119.997 119.950 0.078 0.000 2.286 350 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 350 F CA 0.000 58.043 58.000 0.072 0.000 1.383 350 F CB 0.000 39.063 39.000 0.106 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574