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 1j4e_1_B DATA FIRST_RESID 4 DATA SEQUENCE HPALTPEQKK ELSDIAHRIV APGKGILAAD ESTGSIAKRL QSIGTENTEE DATA SEQUENCE NRRFYRQLLL TADDRVNPAI GGVILFHETL YQKADDGRPF PQVIKSKGGV DATA SEQUENCE VGIKVDKGVV PLAGTNGETT TQGLDGLSER CAQYKKDGAD FAKWRCVLKI DATA SEQUENCE GEHTPSALAI MENANVLARY ASICQQNGIV PIVEPEILPD GDHDLKRCQY DATA SEQUENCE VTEKVLAAVY KALSDHHIYL EGTLLKPNMV TPGHAATQKY SHEEIAMATV DATA SEQUENCE TALRRTVPPA VTGVTFLSGG QSEEEASINL NAINKAPLLK PWALTFSYGR DATA SEQUENCE ALQASALKAW GGKKENLKAA QEEYVKRALA NSLAAQGKYT P 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.251 175.328 -0.128 0.000 0.993 4 H CA 0.000 55.983 56.048 -0.108 0.000 1.023 4 H CB 0.000 29.696 29.762 -0.111 0.000 1.292 5 P HA -0.080 nan 4.420 nan 0.000 0.258 5 P C 0.775 178.048 177.300 -0.045 0.000 1.136 5 P CA 0.634 63.695 63.100 -0.065 0.000 0.761 5 P CB 0.806 32.464 31.700 -0.071 0.000 0.724 6 A N 4.047 126.840 122.820 -0.046 0.000 2.067 6 A HA 0.150 4.294 4.320 -0.294 0.000 0.217 6 A C 1.062 178.631 177.584 -0.025 0.000 1.156 6 A CA 0.684 52.711 52.037 -0.017 0.000 0.683 6 A CB -0.040 18.976 19.000 0.026 0.000 0.808 6 A HN 0.579 nan 8.150 nan 0.000 0.455 7 L N -0.474 120.714 121.223 -0.058 0.000 2.409 7 L HA 0.399 4.563 4.340 -0.294 0.000 0.262 7 L C 0.096 176.898 176.870 -0.113 0.000 0.992 7 L CA -0.858 53.926 54.840 -0.093 0.000 0.817 7 L CB 2.444 44.410 42.059 -0.156 0.000 1.350 7 L HN 0.209 nan 8.230 nan 0.000 0.411 8 T N -2.436 112.058 114.554 -0.101 0.000 2.902 8 T HA 0.353 4.526 4.350 -0.294 0.000 0.280 8 T C -2.143 172.484 174.700 -0.122 0.000 0.992 8 T CA -1.784 60.261 62.100 -0.092 0.000 1.015 8 T CB 1.572 70.403 68.868 -0.062 0.000 1.044 8 T HN 0.290 nan 8.240 nan 0.000 0.520 9 P HA -0.072 nan 4.420 nan 0.000 0.216 9 P C 1.207 178.453 177.300 -0.089 0.000 1.150 9 P CA 1.021 64.061 63.100 -0.101 0.000 0.837 9 P CB 0.038 31.700 31.700 -0.064 0.000 0.786 10 E N -0.433 119.729 120.200 -0.065 0.000 2.077 10 E HA -0.196 3.978 4.350 -0.294 0.000 0.193 10 E C 2.134 178.705 176.600 -0.049 0.000 0.989 10 E CA 1.269 57.642 56.400 -0.045 0.000 0.800 10 E CB -0.863 28.818 29.700 -0.032 0.000 0.746 10 E HN 0.409 nan 8.360 nan 0.000 0.452 11 Q N 0.410 120.169 119.800 -0.069 0.000 2.079 11 Q HA -0.076 4.088 4.340 -0.294 0.000 0.200 11 Q C 2.071 178.013 176.000 -0.097 0.000 0.974 11 Q CA 1.110 56.874 55.803 -0.065 0.000 0.840 11 Q CB -0.108 28.589 28.738 -0.070 0.000 0.898 11 Q HN 0.179 nan 8.270 nan 0.000 0.430 12 K N 1.021 121.287 120.400 -0.223 0.000 2.032 12 K HA -0.200 3.944 4.320 -0.294 0.000 0.209 12 K C 2.111 178.686 176.600 -0.043 0.000 1.048 12 K CA 1.252 57.290 56.287 -0.416 0.000 0.927 12 K CB -0.139 31.900 32.500 -0.768 0.000 0.712 12 K HN 0.050 nan 8.250 nan 0.000 0.441 13 K N 1.491 121.874 120.400 -0.029 0.000 2.057 13 K HA -0.232 3.911 4.320 -0.294 0.000 0.207 13 K C 2.122 178.754 176.600 0.054 0.000 1.049 13 K CA 1.689 57.996 56.287 0.033 0.000 0.931 13 K CB 0.021 32.522 32.500 0.000 0.000 0.714 13 K HN 0.170 nan 8.250 nan 0.000 0.440 14 E N 0.608 120.830 120.200 0.037 0.000 2.077 14 E HA -0.198 3.975 4.350 -0.294 0.000 0.193 14 E C 2.087 178.739 176.600 0.086 0.000 0.989 14 E CA 1.035 57.464 56.400 0.049 0.000 0.800 14 E CB -0.055 29.665 29.700 0.033 0.000 0.746 14 E HN 0.337 nan 8.360 nan 0.000 0.452 15 L N 0.447 121.740 121.223 0.116 0.000 2.017 15 L HA -0.163 4.000 4.340 -0.294 0.000 0.208 15 L C 2.856 179.841 176.870 0.192 0.000 1.073 15 L CA 1.264 56.200 54.840 0.161 0.000 0.745 15 L CB -0.539 41.653 42.059 0.222 0.000 0.894 15 L HN 0.192 nan 8.230 nan 0.000 0.432 16 S N -0.168 115.691 115.700 0.265 0.000 2.353 16 S HA -0.224 4.069 4.470 -0.294 0.000 0.222 16 S C 1.673 176.439 174.600 0.277 0.000 1.035 16 S CA 1.792 60.162 58.200 0.283 0.000 1.025 16 S CB -0.252 63.110 63.200 0.271 0.000 0.902 16 S HN 0.388 nan 8.310 nan 0.000 0.440 17 D N 1.316 121.794 120.400 0.129 0.000 2.116 17 D HA -0.093 4.371 4.640 -0.294 0.000 0.193 17 D C 1.923 178.289 176.300 0.110 0.000 0.998 17 D CA 1.417 55.463 54.000 0.076 0.000 0.836 17 D CB -0.527 40.294 40.800 0.035 0.000 0.951 17 D HN 0.485 nan 8.370 nan 0.000 0.449 18 I N 1.073 121.703 120.570 0.100 0.000 2.163 18 I HA -0.285 3.708 4.170 -0.294 0.000 0.243 18 I C 2.508 178.651 176.117 0.043 0.000 1.085 18 I CA 1.131 62.478 61.300 0.078 0.000 1.347 18 I CB -0.309 37.746 38.000 0.092 0.000 1.044 18 I HN -0.062 nan 8.210 nan 0.000 0.408 19 A N 0.441 123.291 122.820 0.050 0.000 1.883 19 A HA -0.276 3.868 4.320 -0.294 0.000 0.217 19 A C 2.079 179.602 177.584 -0.103 0.000 1.186 19 A CA 2.040 54.041 52.037 -0.061 0.000 0.624 19 A CB -1.110 17.844 19.000 -0.076 0.000 0.822 19 A HN 0.440 nan 8.150 nan 0.000 0.444 20 H N -1.147 117.890 119.070 -0.055 0.000 2.387 20 H HA -0.049 4.330 4.556 -0.295 0.000 0.299 20 H C 2.200 177.493 175.328 -0.059 0.000 1.090 20 H CA 1.651 57.668 56.048 -0.052 0.000 1.332 20 H CB -0.129 29.617 29.762 -0.027 0.000 1.386 20 H HN 0.467 nan 8.280 nan 0.000 0.516 21 R N 0.487 121.032 120.500 0.075 0.000 2.081 21 R HA -0.114 4.049 4.340 -0.294 0.000 0.235 21 R C 2.001 178.276 176.300 -0.042 0.000 1.131 21 R CA 1.543 57.656 56.100 0.020 0.000 0.960 21 R CB -0.255 30.061 30.300 0.027 0.000 0.856 21 R HN 0.305 nan 8.270 nan 0.000 0.436 22 I N 0.498 121.008 120.570 -0.100 0.000 2.208 22 I HA -0.219 3.774 4.170 -0.294 0.000 0.245 22 I C 1.771 177.756 176.117 -0.220 0.000 1.097 22 I CA 1.254 62.434 61.300 -0.200 0.000 1.363 22 I CB -0.085 37.697 38.000 -0.363 0.000 1.051 22 I HN 0.144 nan 8.210 nan 0.000 0.413 23 V N -1.505 118.290 119.914 -0.198 0.000 3.177 23 V HA 0.537 4.481 4.120 -0.294 0.000 0.342 23 V C 0.955 176.982 176.094 -0.111 0.000 1.379 23 V CA -0.662 61.522 62.300 -0.193 0.000 1.191 23 V CB -1.043 30.649 31.823 -0.218 0.000 1.167 23 V HN 0.174 nan 8.190 nan 0.000 0.471 24 A N 1.571 124.351 122.820 -0.068 0.000 2.577 24 A HA 0.378 4.522 4.320 -0.294 0.000 0.233 24 A C -1.839 175.733 177.584 -0.019 0.000 1.076 24 A CA -0.437 51.588 52.037 -0.020 0.000 0.767 24 A CB -0.837 18.161 19.000 -0.004 0.000 1.017 24 A HN 0.515 nan 8.150 nan 0.000 0.511 25 P HA 0.122 nan 4.420 nan 0.000 0.259 25 P C 1.074 178.386 177.300 0.019 0.000 1.163 25 P CA 2.171 65.279 63.100 0.014 0.000 0.760 25 P CB 0.213 31.924 31.700 0.020 0.000 0.762 26 G N 2.058 110.879 108.800 0.035 0.000 2.184 26 G HA2 -0.287 3.497 3.960 -0.294 0.000 0.264 26 G HA3 -0.287 3.497 3.960 -0.294 0.000 0.264 26 G C 0.090 175.034 174.900 0.072 0.000 0.975 26 G CA 0.102 45.238 45.100 0.059 0.000 0.642 26 G HN 0.543 nan 8.290 nan 0.000 0.536 27 K N 0.235 120.641 120.400 0.010 0.000 2.118 27 K HA 0.650 4.794 4.320 -0.294 0.000 0.254 27 K C 0.549 177.002 176.600 -0.244 0.000 0.961 27 K CA -0.074 56.186 56.287 -0.044 0.000 0.876 27 K CB 1.863 34.321 32.500 -0.071 0.000 1.077 27 K HN 0.358 nan 8.250 nan 0.000 0.440 28 G N 1.064 109.555 108.800 -0.514 0.000 2.921 28 G HA2 0.618 4.402 3.960 -0.294 0.000 0.291 28 G HA3 0.618 4.402 3.960 -0.294 0.000 0.291 28 G C -1.218 173.111 174.900 -0.952 0.000 1.370 28 G CA -0.803 43.420 45.100 -1.462 0.000 0.847 28 G HN 0.444 nan 8.290 nan 0.000 0.532 29 I N 0.188 120.175 120.570 -0.972 0.000 2.493 29 I HA 0.384 4.378 4.170 -0.294 0.000 0.298 29 I C -0.954 175.154 176.117 -0.015 0.000 0.998 29 I CA -0.812 60.293 61.300 -0.325 0.000 1.137 29 I CB 2.141 39.996 38.000 -0.242 0.000 1.310 29 I HN 0.291 nan 8.210 nan 0.000 0.445 30 L N 6.370 127.659 121.223 0.109 0.000 2.262 30 L HA 0.597 4.760 4.340 -0.294 0.000 0.288 30 L C 0.117 177.051 176.870 0.108 0.000 1.035 30 L CA -0.103 54.845 54.840 0.180 0.000 0.820 30 L CB 0.952 43.110 42.059 0.166 0.000 1.204 30 L HN 0.668 nan 8.230 nan 0.000 0.424 31 A N 4.971 127.868 122.820 0.129 0.000 2.807 31 A HA 0.650 4.793 4.320 -0.294 0.000 0.307 31 A C 0.751 178.362 177.584 0.045 0.000 1.532 31 A CA 0.159 52.253 52.037 0.095 0.000 1.215 31 A CB -0.293 18.782 19.000 0.124 0.000 1.127 31 A HN 1.034 nan 8.150 nan 0.000 0.543 32 A N 2.521 125.332 122.820 -0.015 0.000 2.684 32 A HA 0.305 4.448 4.320 -0.294 0.000 0.288 32 A C 0.664 178.229 177.584 -0.032 0.000 1.337 32 A CA 0.195 52.193 52.037 -0.066 0.000 0.946 32 A CB -0.196 18.690 19.000 -0.191 0.000 1.093 32 A HN 0.727 nan 8.150 nan 0.000 0.543 33 D N -0.426 119.981 120.400 0.011 0.000 2.370 33 D HA 0.057 4.521 4.640 -0.294 0.000 0.230 33 D C -0.543 175.768 176.300 0.019 0.000 1.143 33 D CA -0.167 53.868 54.000 0.059 0.000 0.834 33 D CB -0.008 40.831 40.800 0.063 0.000 0.944 33 D HN 0.289 nan 8.370 nan 0.000 0.504 34 E N 1.250 121.427 120.200 -0.038 0.000 2.465 34 E HA 0.080 4.254 4.350 -0.294 0.000 0.260 34 E C 0.718 177.089 176.600 -0.382 0.000 0.980 34 E CA -0.022 56.301 56.400 -0.128 0.000 0.927 34 E CB 0.689 30.349 29.700 -0.067 0.000 0.934 34 E HN 0.304 nan 8.360 nan 0.000 0.459 35 S N 1.571 116.934 115.700 -0.560 0.000 2.626 35 S HA 0.076 4.370 4.470 -0.294 0.000 0.257 35 S C 1.091 175.251 174.600 -0.734 0.000 1.288 35 S CA -0.181 57.296 58.200 -1.206 0.000 0.980 35 S CB 0.718 63.501 63.200 -0.695 0.000 0.975 35 S HN 0.527 nan 8.310 nan 0.000 0.577 36 T N 0.539 114.712 114.554 -0.635 0.000 2.759 36 T HA -0.010 4.163 4.350 -0.294 0.000 0.269 36 T C 1.984 176.599 174.700 -0.142 0.000 1.042 36 T CA 1.492 63.460 62.100 -0.220 0.000 1.140 36 T CB -1.199 67.642 68.868 -0.046 0.000 0.864 36 T HN 0.835 nan 8.240 nan 0.000 0.455 37 G N 1.144 109.854 108.800 -0.149 0.000 2.394 37 G HA2 -0.134 3.649 3.960 -0.294 0.000 0.215 37 G HA3 -0.134 3.649 3.960 -0.294 0.000 0.215 37 G C 1.852 176.696 174.900 -0.092 0.000 1.165 37 G CA 0.882 45.925 45.100 -0.094 0.000 0.784 37 G HN 0.526 nan 8.290 nan 0.000 0.535 38 S N 0.719 116.342 115.700 -0.128 0.000 2.338 38 S HA -0.107 4.187 4.470 -0.294 0.000 0.218 38 S C 2.179 176.737 174.600 -0.070 0.000 1.032 38 S CA 0.951 59.094 58.200 -0.095 0.000 0.999 38 S CB -0.313 62.821 63.200 -0.111 0.000 0.905 38 S HN 0.223 nan 8.310 nan 0.000 0.439 39 I N 2.355 122.873 120.570 -0.085 0.000 2.423 39 I HA -0.145 3.848 4.170 -0.294 0.000 0.254 39 I C 2.200 178.302 176.117 -0.024 0.000 1.151 39 I CA 0.555 61.834 61.300 -0.034 0.000 1.421 39 I CB -0.814 37.176 38.000 -0.016 0.000 1.079 39 I HN 0.221 nan 8.210 nan 0.000 0.431 40 A N 0.441 123.240 122.820 -0.036 0.000 1.877 40 A HA -0.207 3.936 4.320 -0.294 0.000 0.216 40 A C 2.287 179.855 177.584 -0.026 0.000 1.186 40 A CA 1.658 53.682 52.037 -0.023 0.000 0.620 40 A CB -0.536 18.449 19.000 -0.026 0.000 0.822 40 A HN 0.366 nan 8.150 nan 0.000 0.443 41 K N -0.369 120.013 120.400 -0.030 0.000 2.032 41 K HA -0.138 4.005 4.320 -0.294 0.000 0.209 41 K C 2.093 178.676 176.600 -0.028 0.000 1.048 41 K CA 1.107 57.377 56.287 -0.027 0.000 0.927 41 K CB -0.471 32.014 32.500 -0.025 0.000 0.712 41 K HN 0.318 nan 8.250 nan 0.000 0.441 42 R N 1.175 121.659 120.500 -0.027 0.000 2.097 42 R HA -0.075 4.088 4.340 -0.294 0.000 0.236 42 R C 2.601 178.870 176.300 -0.052 0.000 1.135 42 R CA 1.236 57.316 56.100 -0.034 0.000 0.934 42 R CB -1.247 29.035 30.300 -0.031 0.000 0.846 42 R HN 0.258 nan 8.270 nan 0.000 0.431 43 L N 0.993 122.188 121.223 -0.047 0.000 2.079 43 L HA -0.237 3.926 4.340 -0.294 0.000 0.210 43 L C 2.886 179.715 176.870 -0.067 0.000 1.081 43 L CA 1.554 56.364 54.840 -0.049 0.000 0.752 43 L CB -0.582 41.475 42.059 -0.004 0.000 0.896 43 L HN 0.346 nan 8.230 nan 0.000 0.433 44 Q N 0.645 120.416 119.800 -0.049 0.000 2.061 44 Q HA -0.250 3.913 4.340 -0.294 0.000 0.204 44 Q C 2.185 178.151 176.000 -0.057 0.000 0.984 44 Q CA 2.481 58.254 55.803 -0.049 0.000 0.846 44 Q CB -0.121 28.595 28.738 -0.036 0.000 0.902 44 Q HN 0.579 nan 8.270 nan 0.000 0.421 45 S N 0.391 116.060 115.700 -0.050 0.000 2.571 45 S HA -0.126 4.167 4.470 -0.294 0.000 0.245 45 S C 1.394 175.957 174.600 -0.062 0.000 0.976 45 S CA 1.058 59.230 58.200 -0.047 0.000 0.954 45 S CB -0.688 62.492 63.200 -0.034 0.000 0.756 45 S HN 0.627 nan 8.310 nan 0.000 0.535 46 I N -4.161 116.355 120.570 -0.091 0.000 3.376 46 I HA 0.588 4.582 4.170 -0.294 0.000 0.326 46 I C 0.605 176.623 176.117 -0.164 0.000 1.538 46 I CA -0.498 60.725 61.300 -0.129 0.000 0.989 46 I CB -0.060 37.840 38.000 -0.166 0.000 1.413 46 I HN 0.094 nan 8.210 nan 0.000 0.547 47 G N 2.019 110.747 108.800 -0.120 0.000 2.424 47 G HA2 -0.237 3.546 3.960 -0.294 0.000 0.294 47 G HA3 -0.237 3.546 3.960 -0.294 0.000 0.294 47 G C -0.022 174.788 174.900 -0.150 0.000 0.939 47 G CA 0.994 46.025 45.100 -0.116 0.000 1.143 47 G HN 0.556 nan 8.290 nan 0.000 0.507 48 T N 0.166 114.626 114.554 -0.158 0.000 2.812 48 T HA 0.399 4.572 4.350 -0.294 0.000 0.282 48 T C 0.187 174.839 174.700 -0.081 0.000 0.990 48 T CA -0.607 61.389 62.100 -0.174 0.000 0.960 48 T CB 1.915 70.606 68.868 -0.296 0.000 0.948 48 T HN 0.401 nan 8.240 nan 0.000 0.438 49 E N 2.190 122.358 120.200 -0.054 0.000 2.442 49 E HA -0.030 4.144 4.350 -0.294 0.000 0.262 49 E C 0.091 176.702 176.600 0.019 0.000 1.004 49 E CA -0.124 56.267 56.400 -0.016 0.000 0.928 49 E CB 0.375 30.070 29.700 -0.009 0.000 0.937 49 E HN 0.419 nan 8.360 nan 0.000 0.446 50 N N 2.935 121.649 118.700 0.023 0.000 2.968 50 N HA 0.015 4.578 4.740 -0.294 0.000 0.271 50 N C -1.010 174.536 175.510 0.060 0.000 1.174 50 N CA -0.134 52.944 53.050 0.046 0.000 1.096 50 N CB 0.181 38.684 38.487 0.027 0.000 1.403 50 N HN 0.366 nan 8.380 nan 0.000 0.522 51 T N -1.772 112.832 114.554 0.083 0.000 2.923 51 T HA 0.270 4.444 4.350 -0.294 0.000 0.281 51 T C 1.002 175.773 174.700 0.118 0.000 0.995 51 T CA -0.700 61.452 62.100 0.087 0.000 0.985 51 T CB 1.567 70.483 68.868 0.080 0.000 1.114 51 T HN 0.369 nan 8.240 nan 0.000 0.548 52 E N -0.116 120.153 120.200 0.115 0.000 2.046 52 E HA -0.167 4.006 4.350 -0.294 0.000 0.190 52 E C 1.857 178.556 176.600 0.164 0.000 0.982 52 E CA 1.042 57.525 56.400 0.139 0.000 0.800 52 E CB -0.080 29.694 29.700 0.124 0.000 0.756 52 E HN 0.752 nan 8.360 nan 0.000 0.449 53 E N 1.169 121.457 120.200 0.148 0.000 2.085 53 E HA -0.209 3.965 4.350 -0.294 0.000 0.194 53 E C 1.751 178.499 176.600 0.246 0.000 0.994 53 E CA 1.625 58.129 56.400 0.174 0.000 0.801 53 E CB -0.319 29.458 29.700 0.128 0.000 0.743 53 E HN 0.244 nan 8.360 nan 0.000 0.453 54 N N 0.336 119.178 118.700 0.238 0.000 2.104 54 N HA -0.136 4.428 4.740 -0.294 0.000 0.190 54 N C 1.855 177.597 175.510 0.387 0.000 1.024 54 N CA 1.203 54.464 53.050 0.351 0.000 0.853 54 N CB -0.240 38.420 38.487 0.289 0.000 1.008 54 N HN 0.220 nan 8.380 nan 0.000 0.424 55 R N 0.735 121.403 120.500 0.280 0.000 2.066 55 R HA -0.015 4.148 4.340 -0.294 0.000 0.232 55 R C 2.317 178.758 176.300 0.235 0.000 1.131 55 R CA 0.791 57.042 56.100 0.252 0.000 0.955 55 R CB -0.262 30.157 30.300 0.199 0.000 0.851 55 R HN 0.234 nan 8.270 nan 0.000 0.432 56 R N 0.254 120.909 120.500 0.259 0.000 2.083 56 R HA -0.183 3.980 4.340 -0.294 0.000 0.237 56 R C 2.148 178.614 176.300 0.276 0.000 1.137 56 R CA 1.639 57.925 56.100 0.310 0.000 0.951 56 R CB -0.361 30.112 30.300 0.289 0.000 0.851 56 R HN 0.152 nan 8.270 nan 0.000 0.434 57 F N 0.392 120.424 119.950 0.136 0.000 2.134 57 F HA -0.262 4.107 4.527 -0.263 0.000 0.299 57 F C 2.055 177.782 175.800 -0.122 0.000 1.097 57 F CA 1.619 59.655 58.000 0.059 0.000 1.264 57 F CB -0.574 38.496 39.000 0.117 0.000 1.001 57 F HN 0.092 nan 8.300 nan 0.000 0.479 58 Y N 1.037 121.157 120.300 -0.300 0.000 2.163 58 Y HA -0.154 4.262 4.550 -0.224 0.000 0.288 58 Y C 2.467 178.056 175.900 -0.518 0.000 1.136 58 Y CA 1.740 59.453 58.100 -0.645 0.000 1.147 58 Y CB -0.665 37.511 38.460 -0.474 0.000 0.987 58 Y HN -0.114 nan 8.280 nan 0.000 0.509 59 R N 0.529 120.735 120.500 -0.491 0.000 2.096 59 R HA -0.161 4.002 4.340 -0.294 0.000 0.235 59 R C 2.429 178.271 176.300 -0.762 0.000 1.127 59 R CA 1.642 57.322 56.100 -0.699 0.000 0.968 59 R CB -0.822 29.097 30.300 -0.636 0.000 0.861 59 R HN 0.616 nan 8.270 nan 0.000 0.440 60 Q N 0.359 119.864 119.800 -0.491 0.000 2.050 60 Q HA -0.169 3.995 4.340 -0.294 0.000 0.202 60 Q C 2.022 177.762 176.000 -0.433 0.000 0.980 60 Q CA 1.724 57.378 55.803 -0.250 0.000 0.840 60 Q CB -0.279 28.448 28.738 -0.018 0.000 0.898 60 Q HN 0.425 nan 8.270 nan 0.000 0.424 61 L N 0.344 121.168 121.223 -0.667 0.000 2.021 61 L HA -0.257 3.906 4.340 -0.294 0.000 0.215 61 L C 2.188 178.756 176.870 -0.504 0.000 1.074 61 L CA 1.529 55.983 54.840 -0.643 0.000 0.760 61 L CB -0.180 41.391 42.059 -0.813 0.000 0.889 61 L HN 0.373 nan 8.230 nan 0.000 0.433 62 L N -0.970 119.851 121.223 -0.669 0.000 2.095 62 L HA -0.158 4.005 4.340 -0.294 0.000 0.204 62 L C 2.406 178.974 176.870 -0.503 0.000 1.080 62 L CA 0.726 55.123 54.840 -0.738 0.000 0.759 62 L CB -0.333 41.139 42.059 -0.977 0.000 0.914 62 L HN 0.293 nan 8.230 nan 0.000 0.439 63 L N -0.330 120.629 121.223 -0.441 0.000 2.376 63 L HA -0.086 4.077 4.340 -0.294 0.000 0.219 63 L C 1.857 178.659 176.870 -0.113 0.000 1.133 63 L CA 1.282 55.961 54.840 -0.268 0.000 0.816 63 L CB -0.624 41.226 42.059 -0.348 0.000 0.933 63 L HN 0.420 nan 8.230 nan 0.000 0.449 64 T N -3.435 111.050 114.554 -0.115 0.000 3.174 64 T HA 0.481 4.654 4.350 -0.294 0.000 0.269 64 T C 0.647 175.337 174.700 -0.016 0.000 1.017 64 T CA -0.134 61.941 62.100 -0.042 0.000 0.899 64 T CB 0.135 68.980 68.868 -0.037 0.000 1.077 64 T HN 0.127 nan 8.240 nan 0.000 0.552 65 A N 2.570 125.402 122.820 0.020 0.000 2.492 65 A HA 0.418 4.561 4.320 -0.294 0.000 0.236 65 A C 0.634 178.248 177.584 0.050 0.000 1.078 65 A CA -0.232 51.848 52.037 0.071 0.000 0.773 65 A CB -0.335 18.795 19.000 0.218 0.000 1.023 65 A HN 0.775 nan 8.150 nan 0.000 0.504 66 D N 0.213 120.634 120.400 0.036 0.000 2.341 66 D HA -0.044 4.419 4.640 -0.294 0.000 0.235 66 D C 0.110 176.422 176.300 0.020 0.000 1.265 66 D CA 0.261 54.275 54.000 0.023 0.000 0.888 66 D CB 0.354 41.164 40.800 0.018 0.000 1.192 66 D HN 0.436 nan 8.370 nan 0.000 0.462 67 D N -0.096 120.313 120.400 0.015 0.000 2.392 67 D HA -0.081 4.383 4.640 -0.294 0.000 0.228 67 D C 1.621 177.924 176.300 0.004 0.000 1.003 67 D CA 0.442 54.449 54.000 0.012 0.000 0.917 67 D CB -0.066 40.741 40.800 0.012 0.000 0.890 67 D HN 0.415 nan 8.370 nan 0.000 0.532 68 R N 0.075 120.572 120.500 -0.004 0.000 2.148 68 R HA -0.035 4.128 4.340 -0.294 0.000 0.227 68 R C 2.172 178.455 176.300 -0.028 0.000 1.103 68 R CA 0.222 56.313 56.100 -0.015 0.000 0.983 68 R CB -0.216 30.071 30.300 -0.022 0.000 0.874 68 R HN 0.021 nan 8.270 nan 0.000 0.451 69 V N 1.217 121.109 119.914 -0.037 0.000 3.041 69 V HA -0.132 3.812 4.120 -0.294 0.000 0.260 69 V C 0.931 177.022 176.094 -0.005 0.000 1.105 69 V CA 1.206 63.471 62.300 -0.058 0.000 1.125 69 V CB -0.360 31.411 31.823 -0.086 0.000 0.730 69 V HN 0.304 nan 8.190 nan 0.000 0.479 70 N N 1.694 120.400 118.700 0.009 0.000 2.018 70 N HA -0.123 4.441 4.740 -0.294 0.000 0.196 70 N C -0.636 174.886 175.510 0.020 0.000 1.043 70 N CA 2.376 55.438 53.050 0.020 0.000 0.856 70 N CB -1.508 36.989 38.487 0.017 0.000 1.042 70 N HN 0.459 nan 8.380 nan 0.000 0.423 71 P HA 0.064 nan 4.420 nan 0.000 0.230 71 P C 0.235 177.553 177.300 0.030 0.000 1.158 71 P CA 1.000 64.111 63.100 0.019 0.000 0.769 71 P CB 0.187 31.896 31.700 0.015 0.000 0.807 72 A N -0.396 122.447 122.820 0.038 0.000 2.044 72 A HA 0.152 4.295 4.320 -0.294 0.000 0.213 72 A C 1.190 178.850 177.584 0.125 0.000 1.169 72 A CA 0.398 52.485 52.037 0.084 0.000 0.724 72 A CB -0.170 18.860 19.000 0.049 0.000 0.840 72 A HN 0.018 nan 8.150 nan 0.000 0.463 73 I N 1.260 121.876 120.570 0.077 0.000 2.310 73 I HA 0.239 4.233 4.170 -0.294 0.000 0.287 73 I C 1.430 177.552 176.117 0.009 0.000 1.073 73 I CA -0.194 61.147 61.300 0.068 0.000 1.216 73 I CB 0.101 38.165 38.000 0.107 0.000 1.415 73 I HN 0.168 nan 8.210 nan 0.000 0.480 74 G N 4.562 113.325 108.800 -0.063 0.000 2.623 74 G HA2 0.311 4.094 3.960 -0.294 0.000 0.214 74 G HA3 0.311 4.094 3.960 -0.294 0.000 0.214 74 G C 0.665 175.534 174.900 -0.051 0.000 1.138 74 G CA 0.467 45.520 45.100 -0.077 0.000 0.794 74 G HN 0.724 nan 8.290 nan 0.000 0.535 75 G N -1.858 106.923 108.800 -0.031 0.000 2.579 75 G HA2 0.515 4.298 3.960 -0.294 0.000 0.292 75 G HA3 0.515 4.298 3.960 -0.294 0.000 0.292 75 G C -2.041 172.945 174.900 0.144 0.000 1.484 75 G CA 0.088 45.251 45.100 0.105 0.000 0.813 75 G HN 0.880 nan 8.290 nan 0.000 0.515 76 V N 1.022 121.060 119.914 0.207 0.000 2.733 76 V HA 0.744 4.688 4.120 -0.294 0.000 0.306 76 V C -0.763 175.360 176.094 0.049 0.000 1.084 76 V CA -0.972 61.392 62.300 0.108 0.000 0.905 76 V CB 1.246 33.072 31.823 0.005 0.000 1.010 76 V HN 0.752 nan 8.190 nan 0.000 0.424 77 I N 6.932 127.536 120.570 0.056 0.000 2.395 77 I HA 0.434 4.428 4.170 -0.294 0.000 0.289 77 I C -0.198 175.859 176.117 -0.101 0.000 1.023 77 I CA -0.260 61.000 61.300 -0.066 0.000 1.350 77 I CB 1.182 39.212 38.000 0.049 0.000 1.409 77 I HN 0.454 nan 8.210 nan 0.000 0.507 78 L N 5.244 126.367 121.223 -0.167 0.000 2.319 78 L HA 0.525 4.689 4.340 -0.294 0.000 0.267 78 L C -0.525 176.317 176.870 -0.045 0.000 1.011 78 L CA -0.785 53.982 54.840 -0.121 0.000 0.818 78 L CB 2.061 44.008 42.059 -0.187 0.000 1.316 78 L HN 0.402 nan 8.230 nan 0.000 0.432 79 F N -0.218 119.667 119.950 -0.108 0.000 2.377 79 F HA 0.250 4.592 4.527 -0.309 0.000 0.328 79 F C 1.429 177.232 175.800 0.005 0.000 1.094 79 F CA -0.078 57.898 58.000 -0.039 0.000 1.093 79 F CB 0.850 39.851 39.000 0.002 0.000 1.214 79 F HN 0.535 nan 8.300 nan 0.000 0.518 80 H N 1.849 120.316 119.070 -1.006 0.000 2.272 80 H HA -0.262 4.120 4.556 -0.290 0.000 0.289 80 H C 2.172 177.389 175.328 -0.184 0.000 1.100 80 H CA 2.767 58.493 56.048 -0.536 0.000 1.209 80 H CB -0.160 29.263 29.762 -0.565 0.000 1.348 80 H HN 0.828 nan 8.280 nan 0.000 0.481 81 E N -0.968 119.154 120.200 -0.130 0.000 2.048 81 E HA -0.237 3.937 4.350 -0.294 0.000 0.202 81 E C 2.077 178.769 176.600 0.154 0.000 1.021 81 E CA 2.309 58.807 56.400 0.163 0.000 0.825 81 E CB -0.256 29.652 29.700 0.347 0.000 0.756 81 E HN 0.594 nan 8.360 nan 0.000 0.454 82 T N 1.661 116.312 114.554 0.162 0.000 2.699 82 T HA -0.213 3.960 4.350 -0.294 0.000 0.268 82 T C 1.822 176.589 174.700 0.111 0.000 1.036 82 T CA 1.376 63.575 62.100 0.165 0.000 1.147 82 T CB -0.438 68.445 68.868 0.026 0.000 0.862 82 T HN 0.200 nan 8.240 nan 0.000 0.446 83 L N 0.102 121.245 121.223 -0.133 0.000 2.263 83 L HA -0.097 4.067 4.340 -0.294 0.000 0.216 83 L C 0.987 177.546 176.870 -0.519 0.000 1.111 83 L CA 1.625 56.246 54.840 -0.364 0.000 0.773 83 L CB -0.503 41.186 42.059 -0.617 0.000 0.906 83 L HN 0.322 nan 8.230 nan 0.000 0.439 84 Y N -1.293 118.980 120.300 -0.045 0.000 2.636 84 Y HA 0.357 4.739 4.550 -0.280 0.000 0.260 84 Y C 0.795 176.677 175.900 -0.031 0.000 1.177 84 Y CA -0.690 57.378 58.100 -0.053 0.000 1.209 84 Y CB -0.056 38.344 38.460 -0.100 0.000 1.166 84 Y HN 0.236 nan 8.280 nan 0.000 0.531 85 Q N 0.550 120.408 119.800 0.097 0.000 2.180 85 Q HA 0.521 4.685 4.340 -0.294 0.000 0.241 85 Q C -0.578 175.129 176.000 -0.489 0.000 0.970 85 Q CA -0.872 54.903 55.803 -0.046 0.000 0.919 85 Q CB 1.827 30.676 28.738 0.184 0.000 1.222 85 Q HN 0.129 nan 8.270 nan 0.000 0.482 86 K N -0.124 119.892 120.400 -0.641 0.000 2.385 86 K HA 0.675 4.818 4.320 -0.294 0.000 0.248 86 K C -1.132 174.970 176.600 -0.829 0.000 0.955 86 K CA -0.750 55.097 56.287 -0.733 0.000 0.816 86 K CB 1.956 34.268 32.500 -0.313 0.000 1.250 86 K HN 0.623 nan 8.250 nan 0.000 0.434 87 A N 0.846 123.284 122.820 -0.637 0.000 2.272 87 A HA 0.122 4.265 4.320 -0.294 0.000 0.275 87 A C 0.445 177.952 177.584 -0.129 0.000 1.096 87 A CA -0.248 51.625 52.037 -0.273 0.000 0.822 87 A CB 0.097 19.051 19.000 -0.076 0.000 1.088 87 A HN 0.841 nan 8.150 nan 0.000 0.495 88 D N 0.434 120.817 120.400 -0.028 0.000 2.172 88 D HA -0.206 4.257 4.640 -0.294 0.000 0.196 88 D C 1.110 177.403 176.300 -0.012 0.000 0.999 88 D CA 2.194 56.197 54.000 0.005 0.000 0.856 88 D CB -0.409 40.422 40.800 0.052 0.000 0.934 88 D HN 0.837 nan 8.370 nan 0.000 0.453 89 D N -1.305 119.084 120.400 -0.018 0.000 2.371 89 D HA 0.142 4.606 4.640 -0.294 0.000 0.234 89 D C 1.485 177.765 176.300 -0.034 0.000 1.049 89 D CA 0.836 54.826 54.000 -0.017 0.000 0.907 89 D CB -0.048 40.747 40.800 -0.008 0.000 0.891 89 D HN 0.223 nan 8.370 nan 0.000 0.531 90 G N 0.178 108.942 108.800 -0.059 0.000 2.253 90 G HA2 -0.363 3.421 3.960 -0.294 0.000 0.251 90 G HA3 -0.363 3.421 3.960 -0.294 0.000 0.251 90 G C 0.430 175.278 174.900 -0.087 0.000 0.998 90 G CA -0.094 44.965 45.100 -0.069 0.000 0.621 90 G HN 0.425 nan 8.290 nan 0.000 0.524 91 R N 1.425 121.875 120.500 -0.084 0.000 2.537 91 R HA 0.362 4.526 4.340 -0.294 0.000 0.280 91 R C -2.403 173.814 176.300 -0.137 0.000 1.058 91 R CA -1.266 54.788 56.100 -0.077 0.000 1.057 91 R CB 0.365 30.640 30.300 -0.041 0.000 0.973 91 R HN 0.153 nan 8.270 nan 0.000 0.438 92 P HA -0.033 nan 4.420 nan 0.000 0.271 92 P C 0.146 177.405 177.300 -0.069 0.000 1.216 92 P CA 0.036 63.058 63.100 -0.130 0.000 0.771 92 P CB 0.347 32.009 31.700 -0.063 0.000 0.864 93 F N 4.589 124.495 119.950 -0.073 0.000 2.085 93 F HA -0.180 4.250 4.527 -0.162 0.000 0.299 93 F C -0.443 175.297 175.800 -0.100 0.000 1.096 93 F CA 2.002 59.947 58.000 -0.092 0.000 1.227 93 F CB -2.729 36.205 39.000 -0.110 0.000 0.983 93 F HN 0.453 nan 8.300 nan 0.000 0.482 94 P HA -0.207 nan 4.420 nan 0.000 0.218 94 P C 1.674 178.977 177.300 0.005 0.000 1.148 94 P CA 1.675 64.768 63.100 -0.010 0.000 0.822 94 P CB -0.142 31.517 31.700 -0.070 0.000 0.784 95 Q N -0.590 119.217 119.800 0.013 0.000 2.083 95 Q HA -0.101 4.062 4.340 -0.294 0.000 0.198 95 Q C 1.961 177.976 176.000 0.025 0.000 0.969 95 Q CA 1.229 57.038 55.803 0.010 0.000 0.838 95 Q CB -0.417 28.320 28.738 -0.001 0.000 0.900 95 Q HN 0.015 nan 8.270 nan 0.000 0.436 96 V N 1.165 121.109 119.914 0.050 0.000 2.255 96 V HA -0.330 3.613 4.120 -0.294 0.000 0.247 96 V C 2.260 178.376 176.094 0.037 0.000 1.051 96 V CA 1.936 64.269 62.300 0.057 0.000 1.018 96 V CB -0.562 31.330 31.823 0.116 0.000 0.641 96 V HN 0.405 nan 8.190 nan 0.000 0.445 97 I N -0.240 120.349 120.570 0.031 0.000 2.151 97 I HA -0.327 3.666 4.170 -0.294 0.000 0.243 97 I C 2.597 178.725 176.117 0.018 0.000 1.080 97 I CA 2.159 63.465 61.300 0.011 0.000 1.339 97 I CB -0.422 37.570 38.000 -0.012 0.000 1.039 97 I HN 0.285 nan 8.210 nan 0.000 0.409 98 K N 0.806 121.215 120.400 0.016 0.000 2.211 98 K HA -0.150 3.993 4.320 -0.294 0.000 0.203 98 K C 2.190 178.800 176.600 0.018 0.000 1.050 98 K CA 1.574 57.871 56.287 0.017 0.000 0.945 98 K CB 0.005 32.512 32.500 0.012 0.000 0.732 98 K HN 0.392 nan 8.250 nan 0.000 0.451 99 S N 0.084 115.794 115.700 0.018 0.000 2.489 99 S HA -0.025 4.269 4.470 -0.294 0.000 0.228 99 S C 1.280 175.891 174.600 0.018 0.000 0.995 99 S CA 0.561 58.771 58.200 0.017 0.000 0.934 99 S CB 0.020 63.230 63.200 0.016 0.000 0.771 99 S HN 0.251 nan 8.310 nan 0.000 0.522 100 K N 0.771 121.184 120.400 0.021 0.000 2.387 100 K HA 0.340 4.483 4.320 -0.294 0.000 0.198 100 K C 0.939 177.553 176.600 0.023 0.000 1.022 100 K CA 0.314 56.615 56.287 0.023 0.000 1.128 100 K CB 0.195 32.712 32.500 0.028 0.000 0.853 100 K HN 0.490 nan 8.250 nan 0.000 0.523 101 G N 0.931 109.744 108.800 0.022 0.000 2.132 101 G HA2 -0.206 3.578 3.960 -0.294 0.000 0.228 101 G HA3 -0.206 3.578 3.960 -0.294 0.000 0.228 101 G C 0.171 175.086 174.900 0.025 0.000 1.000 101 G CA -0.231 44.882 45.100 0.021 0.000 0.693 101 G HN 0.469 nan 8.290 nan 0.000 0.515 102 G N -1.305 107.513 108.800 0.031 0.000 2.454 102 G HA2 0.752 4.536 3.960 -0.294 0.000 0.329 102 G HA3 0.752 4.536 3.960 -0.294 0.000 0.329 102 G C -0.217 174.718 174.900 0.059 0.000 1.177 102 G CA -0.218 44.907 45.100 0.041 0.000 0.951 102 G HN 0.872 nan 8.290 nan 0.000 0.485 103 V N 0.450 120.424 119.914 0.099 0.000 2.567 103 V HA 0.319 4.263 4.120 -0.294 0.000 0.289 103 V C 0.290 176.494 176.094 0.183 0.000 1.049 103 V CA -0.618 61.774 62.300 0.154 0.000 0.969 103 V CB 1.590 33.547 31.823 0.223 0.000 0.995 103 V HN 0.477 nan 8.190 nan 0.000 0.471 104 V N 3.331 123.275 119.914 0.051 0.000 2.432 104 V HA 0.661 4.605 4.120 -0.294 0.000 0.275 104 V C 0.768 176.576 176.094 -0.476 0.000 1.043 104 V CA -0.004 62.220 62.300 -0.127 0.000 0.925 104 V CB 1.123 32.867 31.823 -0.132 0.000 0.985 104 V HN 1.021 nan 8.190 nan 0.000 0.466 105 G N 3.665 111.964 108.800 -0.836 0.000 2.448 105 G HA2 0.721 4.504 3.960 -0.294 0.000 0.324 105 G HA3 0.721 4.504 3.960 -0.294 0.000 0.324 105 G C -1.488 172.950 174.900 -0.769 0.000 1.203 105 G CA -0.543 43.569 45.100 -1.647 0.000 0.954 105 G HN 0.628 nan 8.290 nan 0.000 0.480 106 I N 0.224 120.413 120.570 -0.634 0.000 2.499 106 I HA 0.459 4.453 4.170 -0.294 0.000 0.288 106 I C -0.097 175.845 176.117 -0.292 0.000 1.048 106 I CA -1.138 59.873 61.300 -0.482 0.000 1.062 106 I CB 1.922 39.480 38.000 -0.736 0.000 1.238 106 I HN 0.421 nan 8.210 nan 0.000 0.426 107 K N 6.384 126.676 120.400 -0.180 0.000 2.322 107 K HA 0.357 4.500 4.320 -0.294 0.000 0.283 107 K C 0.260 176.827 176.600 -0.056 0.000 1.042 107 K CA -0.019 56.237 56.287 -0.052 0.000 0.958 107 K CB 1.009 33.530 32.500 0.035 0.000 0.984 107 K HN 0.632 nan 8.250 nan 0.000 0.473 108 V N -0.033 119.892 119.914 0.018 0.000 3.556 108 V HA 0.099 4.043 4.120 -0.294 0.000 0.287 108 V C 0.060 176.151 176.094 -0.006 0.000 1.422 108 V CA 0.054 62.413 62.300 0.100 0.000 1.038 108 V CB -0.547 31.449 31.823 0.288 0.000 0.850 108 V HN 0.855 nan 8.190 nan 0.000 0.437 109 D N 0.725 120.973 120.400 -0.253 0.000 2.339 109 D HA 0.225 4.689 4.640 -0.294 0.000 0.245 109 D C 0.163 176.206 176.300 -0.428 0.000 1.115 109 D CA -0.259 53.289 54.000 -0.753 0.000 0.917 109 D CB 0.922 40.914 40.800 -1.346 0.000 1.192 109 D HN 0.260 nan 8.370 nan 0.000 0.428 110 K N 1.633 121.767 120.400 -0.444 0.000 2.965 110 K HA 0.434 4.578 4.320 -0.294 0.000 0.216 110 K C 0.278 176.753 176.600 -0.208 0.000 1.164 110 K CA -0.359 55.800 56.287 -0.214 0.000 1.153 110 K CB 0.430 32.854 32.500 -0.127 0.000 1.045 110 K HN 0.758 nan 8.250 nan 0.000 0.460 111 G N 0.578 109.216 108.800 -0.269 0.000 2.829 111 G HA2 -0.249 3.534 3.960 -0.294 0.000 0.628 111 G HA3 -0.249 3.534 3.960 -0.294 0.000 0.628 111 G C -0.196 174.590 174.900 -0.189 0.000 1.412 111 G CA -0.514 44.467 45.100 -0.199 0.000 0.864 111 G HN 0.250 nan 8.290 nan 0.000 0.544 112 V N -1.776 118.064 119.914 -0.123 0.000 2.904 112 V HA 0.882 4.825 4.120 -0.294 0.000 0.305 112 V C 0.988 177.054 176.094 -0.047 0.000 1.067 112 V CA 0.078 62.331 62.300 -0.078 0.000 1.044 112 V CB 1.192 32.984 31.823 -0.052 0.000 1.050 112 V HN 2.227 nan 8.190 nan 0.000 0.475 113 V N -0.554 119.347 119.914 -0.022 0.000 3.007 113 V HA 0.741 4.684 4.120 -0.294 0.000 0.311 113 V C -2.726 173.369 176.094 0.003 0.000 1.120 113 V CA -2.263 60.032 62.300 -0.008 0.000 0.980 113 V CB 1.815 33.639 31.823 0.000 0.000 1.033 113 V HN 0.888 nan 8.190 nan 0.000 0.429 114 P HA 0.253 nan 4.420 nan 0.000 0.271 114 P C -1.062 176.246 177.300 0.014 0.000 1.216 114 P CA -0.113 62.992 63.100 0.008 0.000 0.776 114 P CB 1.343 33.047 31.700 0.006 0.000 0.881 115 L N 3.321 124.554 121.223 0.016 0.000 2.272 115 L HA 0.409 4.572 4.340 -0.294 0.000 0.284 115 L C 0.606 177.487 176.870 0.018 0.000 1.045 115 L CA -0.851 54.000 54.840 0.019 0.000 0.842 115 L CB -0.110 41.962 42.059 0.022 0.000 1.224 115 L HN 0.456 nan 8.230 nan 0.000 0.430 116 A N 3.255 126.085 122.820 0.016 0.000 2.555 116 A HA 0.436 4.580 4.320 -0.294 0.000 0.233 116 A C 1.399 178.993 177.584 0.016 0.000 1.060 116 A CA 0.666 52.712 52.037 0.015 0.000 0.759 116 A CB -0.327 18.681 19.000 0.014 0.000 0.995 116 A HN 1.562 nan 8.150 nan 0.000 0.506 117 G N 0.778 109.588 108.800 0.016 0.000 2.184 117 G HA2 -0.156 3.627 3.960 -0.294 0.000 0.264 117 G HA3 -0.156 3.627 3.960 -0.294 0.000 0.264 117 G C 0.545 175.457 174.900 0.020 0.000 0.975 117 G CA 1.434 46.544 45.100 0.016 0.000 0.642 117 G HN 2.306 nan 8.290 nan 0.000 0.536 118 T N -2.467 112.102 114.554 0.024 0.000 2.949 118 T HA 0.590 4.764 4.350 -0.294 0.000 0.287 118 T C 0.124 174.846 174.700 0.036 0.000 1.034 118 T CA -0.072 62.047 62.100 0.031 0.000 1.018 118 T CB 1.833 70.718 68.868 0.029 0.000 1.135 118 T HN 0.337 nan 8.240 nan 0.000 0.532 119 N N 0.406 119.135 118.700 0.049 0.000 3.050 119 N HA 0.305 4.869 4.740 -0.294 0.000 0.289 119 N C 1.242 176.768 175.510 0.027 0.000 1.209 119 N CA 0.673 53.751 53.050 0.046 0.000 1.154 119 N CB -1.194 37.334 38.487 0.068 0.000 1.444 119 N HN 1.231 nan 8.380 nan 0.000 0.529 120 G N 0.920 109.733 108.800 0.021 0.000 2.198 120 G HA2 -0.269 3.514 3.960 -0.294 0.000 0.260 120 G HA3 -0.269 3.514 3.960 -0.294 0.000 0.260 120 G C -0.147 174.760 174.900 0.012 0.000 1.025 120 G CA 0.187 45.296 45.100 0.014 0.000 0.769 120 G HN 0.590 nan 8.290 nan 0.000 0.507 121 E N -0.156 120.053 120.200 0.016 0.000 2.280 121 E HA 0.683 4.856 4.350 -0.294 0.000 0.264 121 E C 0.706 177.315 176.600 0.014 0.000 1.064 121 E CA 0.128 56.537 56.400 0.015 0.000 0.900 121 E CB 1.112 30.824 29.700 0.020 0.000 1.123 121 E HN 0.462 nan 8.360 nan 0.000 0.418 122 T N -2.127 112.436 114.554 0.014 0.000 2.865 122 T HA 0.568 4.742 4.350 -0.294 0.000 0.294 122 T C -0.340 174.376 174.700 0.026 0.000 1.119 122 T CA -0.794 61.315 62.100 0.015 0.000 1.007 122 T CB 1.952 70.823 68.868 0.005 0.000 1.225 122 T HN 0.391 nan 8.240 nan 0.000 0.515 123 T N -0.219 114.356 114.554 0.034 0.000 2.831 123 T HA 0.789 4.963 4.350 -0.294 0.000 0.287 123 T C -1.011 173.726 174.700 0.061 0.000 1.070 123 T CA -0.148 61.990 62.100 0.063 0.000 1.010 123 T CB 1.687 70.597 68.868 0.069 0.000 1.264 123 T HN 1.261 nan 8.240 nan 0.000 0.532 124 T N 0.432 115.061 114.554 0.126 0.000 2.893 124 T HA 0.686 4.860 4.350 -0.294 0.000 0.291 124 T C -0.859 173.915 174.700 0.123 0.000 1.028 124 T CA -0.647 61.475 62.100 0.037 0.000 0.995 124 T CB 1.734 70.526 68.868 -0.127 0.000 1.051 124 T HN 0.822 nan 8.240 nan 0.000 0.470 125 Q N 1.454 121.213 119.800 -0.069 0.000 2.240 125 Q HA 0.758 4.922 4.340 -0.294 0.000 0.260 125 Q C 0.628 176.504 176.000 -0.206 0.000 1.018 125 Q CA -0.890 54.916 55.803 0.006 0.000 0.898 125 Q CB 1.550 30.288 28.738 0.000 0.000 1.301 125 Q HN 1.262 nan 8.270 nan 0.000 0.469 126 G N -0.397 108.442 108.800 0.066 0.000 2.559 126 G HA2 -0.152 3.632 3.960 -0.294 0.000 0.202 126 G HA3 -0.152 3.632 3.960 -0.294 0.000 0.202 126 G C 0.388 175.504 174.900 0.361 0.000 0.992 126 G CA -0.052 45.086 45.100 0.064 0.000 0.764 126 G HN 0.488 nan 8.290 nan 0.000 0.525 127 L N 0.758 122.228 121.223 0.413 0.000 2.217 127 L HA 0.159 4.322 4.340 -0.294 0.000 0.211 127 L C 0.616 177.591 176.870 0.174 0.000 1.107 127 L CA 0.405 55.420 54.840 0.293 0.000 0.783 127 L CB -0.321 41.856 42.059 0.197 0.000 0.919 127 L HN 0.076 nan 8.230 nan 0.000 0.442 128 D N 1.280 121.761 120.400 0.134 0.000 2.487 128 D HA 0.129 4.593 4.640 -0.294 0.000 0.243 128 D C 1.262 177.608 176.300 0.075 0.000 1.154 128 D CA 1.183 55.234 54.000 0.085 0.000 0.876 128 D CB 0.717 41.553 40.800 0.060 0.000 1.161 128 D HN 0.300 nan 8.370 nan 0.000 0.478 129 G N 2.135 110.970 108.800 0.058 0.000 2.233 129 G HA2 -0.343 3.440 3.960 -0.294 0.000 0.270 129 G HA3 -0.343 3.440 3.960 -0.294 0.000 0.270 129 G C 1.021 175.957 174.900 0.060 0.000 1.011 129 G CA 0.601 45.726 45.100 0.043 0.000 0.762 129 G HN 0.511 nan 8.290 nan 0.000 0.511 130 L N 0.877 122.161 121.223 0.102 0.000 2.083 130 L HA 0.090 4.253 4.340 -0.294 0.000 0.209 130 L C 2.723 179.663 176.870 0.117 0.000 1.083 130 L CA 2.969 57.898 54.840 0.148 0.000 0.752 130 L CB -0.762 41.426 42.059 0.214 0.000 0.899 130 L HN 0.386 nan 8.230 nan 0.000 0.433 131 S N -0.529 115.219 115.700 0.080 0.000 2.348 131 S HA -0.174 4.120 4.470 -0.294 0.000 0.221 131 S C 1.856 176.479 174.600 0.038 0.000 1.033 131 S CA 1.395 59.631 58.200 0.059 0.000 1.010 131 S CB -0.356 62.870 63.200 0.042 0.000 0.891 131 S HN 0.684 nan 8.310 nan 0.000 0.442 132 E N 1.352 121.562 120.200 0.017 0.000 2.204 132 E HA -0.123 4.051 4.350 -0.294 0.000 0.195 132 E C 2.144 178.714 176.600 -0.051 0.000 0.990 132 E CA 0.717 57.110 56.400 -0.012 0.000 0.821 132 E CB -0.497 29.191 29.700 -0.020 0.000 0.750 132 E HN 0.564 nan 8.360 nan 0.000 0.477 133 R N 0.271 120.743 120.500 -0.047 0.000 2.075 133 R HA 0.002 4.165 4.340 -0.294 0.000 0.232 133 R C 2.563 178.776 176.300 -0.145 0.000 1.126 133 R CA 1.488 57.488 56.100 -0.167 0.000 0.963 133 R CB -0.471 29.813 30.300 -0.027 0.000 0.858 133 R HN 0.186 nan 8.270 nan 0.000 0.435 134 C N 0.170 119.531 119.300 0.101 0.000 2.446 134 C HA -0.021 4.263 4.460 -0.294 0.000 0.277 134 C C 2.925 177.985 174.990 0.116 0.000 1.275 134 C CA 0.688 59.832 59.018 0.209 0.000 1.727 134 C CB -0.898 26.947 27.740 0.175 0.000 2.010 134 C HN 0.591 nan 8.230 nan 0.000 0.486 135 A N 0.059 122.907 122.820 0.046 0.000 1.908 135 A HA -0.277 3.867 4.320 -0.294 0.000 0.218 135 A C 2.073 179.667 177.584 0.017 0.000 1.181 135 A CA 2.328 54.383 52.037 0.030 0.000 0.627 135 A CB -0.653 18.354 19.000 0.011 0.000 0.818 135 A HN 0.598 nan 8.150 nan 0.000 0.445 136 Q N -1.316 118.457 119.800 -0.044 0.000 2.083 136 Q HA -0.134 4.029 4.340 -0.294 0.000 0.198 136 Q C 1.724 177.738 176.000 0.023 0.000 0.969 136 Q CA 1.871 57.639 55.803 -0.057 0.000 0.838 136 Q CB -0.571 28.070 28.738 -0.162 0.000 0.900 136 Q HN 0.680 nan 8.270 nan 0.000 0.436 137 Y N 0.369 120.716 120.300 0.077 0.000 2.224 137 Y HA -0.132 4.248 4.550 -0.285 0.000 0.289 137 Y C 2.167 178.066 175.900 -0.001 0.000 1.146 137 Y CA 1.442 59.562 58.100 0.033 0.000 1.182 137 Y CB -0.538 37.934 38.460 0.020 0.000 0.983 137 Y HN 0.117 nan 8.280 nan 0.000 0.524 138 K N 1.024 121.526 120.400 0.170 0.000 2.002 138 K HA -0.160 3.983 4.320 -0.294 0.000 0.209 138 K C 1.858 178.498 176.600 0.068 0.000 1.048 138 K CA 1.718 58.063 56.287 0.096 0.000 0.930 138 K CB -0.249 32.297 32.500 0.077 0.000 0.714 138 K HN 0.133 nan 8.250 nan 0.000 0.438 139 K N 0.217 120.655 120.400 0.064 0.000 2.103 139 K HA -0.122 4.022 4.320 -0.294 0.000 0.207 139 K C 0.597 177.228 176.600 0.052 0.000 1.048 139 K CA 1.500 57.817 56.287 0.050 0.000 0.930 139 K CB -0.108 32.418 32.500 0.044 0.000 0.716 139 K HN 0.271 nan 8.250 nan 0.000 0.444 140 D N -0.786 119.658 120.400 0.072 0.000 2.370 140 D HA 0.078 4.541 4.640 -0.294 0.000 0.230 140 D C 0.971 177.261 176.300 -0.016 0.000 1.143 140 D CA 0.552 54.580 54.000 0.047 0.000 0.834 140 D CB 0.801 41.656 40.800 0.091 0.000 0.944 140 D HN 0.437 nan 8.370 nan 0.000 0.504 141 G N 0.317 109.116 108.800 -0.002 0.000 2.259 141 G HA2 -0.194 3.589 3.960 -0.294 0.000 0.217 141 G HA3 -0.194 3.589 3.960 -0.294 0.000 0.217 141 G C 0.605 175.479 174.900 -0.043 0.000 1.001 141 G CA -0.062 45.022 45.100 -0.026 0.000 0.627 141 G HN 0.592 nan 8.290 nan 0.000 0.501 142 A N 0.294 123.080 122.820 -0.056 0.000 2.388 142 A HA 0.605 4.749 4.320 -0.294 0.000 0.257 142 A C 0.733 178.297 177.584 -0.033 0.000 1.095 142 A CA 0.830 52.800 52.037 -0.110 0.000 0.791 142 A CB 0.391 19.286 19.000 -0.175 0.000 1.029 142 A HN 0.188 nan 8.150 nan 0.000 0.489 143 D N -0.142 120.244 120.400 -0.023 0.000 2.500 143 D HA 0.211 4.675 4.640 -0.294 0.000 0.218 143 D C -0.543 175.866 176.300 0.182 0.000 1.140 143 D CA 0.730 54.782 54.000 0.086 0.000 0.830 143 D CB 0.494 41.367 40.800 0.122 0.000 1.055 143 D HN 0.537 nan 8.370 nan 0.000 0.512 144 F N 0.276 120.229 119.950 0.004 0.000 2.645 144 F HA 0.768 5.109 4.527 -0.310 0.000 0.310 144 F C -1.599 174.214 175.800 0.022 0.000 1.102 144 F CA -1.377 56.629 58.000 0.011 0.000 0.952 144 F CB 1.150 40.147 39.000 -0.005 0.000 1.326 144 F HN -0.182 nan 8.300 nan 0.000 0.456 145 A N 2.134 125.116 122.820 0.270 0.000 2.437 145 A HA 0.889 5.033 4.320 -0.294 0.000 0.288 145 A C -1.540 176.284 177.584 0.399 0.000 1.201 145 A CA -0.880 51.273 52.037 0.193 0.000 0.795 145 A CB 2.023 21.188 19.000 0.275 0.000 1.359 145 A HN 0.892 nan 8.150 nan 0.000 0.435 146 K N 0.601 121.180 120.400 0.300 0.000 2.535 146 K HA 0.338 4.481 4.320 -0.294 0.000 0.251 146 K C -2.456 174.203 176.600 0.097 0.000 0.942 146 K CA -0.295 56.150 56.287 0.263 0.000 0.798 146 K CB 1.871 34.487 32.500 0.192 0.000 1.267 146 K HN 0.825 nan 8.250 nan 0.000 0.434 147 W N 6.498 127.611 121.300 -0.311 0.000 2.756 147 W HA 0.406 4.888 4.660 -0.296 0.000 0.333 147 W C -1.422 174.927 176.519 -0.284 0.000 1.025 147 W CA -0.631 56.385 57.345 -0.549 0.000 1.246 147 W CB 1.175 29.739 29.460 -1.493 0.000 1.358 147 W HN 0.735 nan 8.180 nan 0.000 0.444 148 R N 5.169 125.605 120.500 -0.107 0.000 2.294 148 R HA 0.612 4.776 4.340 -0.294 0.000 0.319 148 R C -1.184 175.121 176.300 0.008 0.000 0.984 148 R CA 0.015 56.110 56.100 -0.008 0.000 0.861 148 R CB 0.956 31.225 30.300 -0.051 0.000 1.104 148 R HN 0.457 nan 8.270 nan 0.000 0.451 149 C N 4.012 123.377 119.300 0.109 0.000 2.435 149 C HA 0.624 4.908 4.460 -0.294 0.000 0.333 149 C C -0.658 174.358 174.990 0.043 0.000 1.202 149 C CA -0.511 58.570 59.018 0.105 0.000 1.830 149 C CB 1.610 29.435 27.740 0.141 0.000 2.326 149 C HN 0.585 nan 8.230 nan 0.000 0.507 150 V N 5.166 125.096 119.914 0.025 0.000 2.531 150 V HA 0.595 4.539 4.120 -0.294 0.000 0.301 150 V C -0.799 175.301 176.094 0.009 0.000 1.034 150 V CA -0.499 61.808 62.300 0.011 0.000 0.865 150 V CB 1.466 33.288 31.823 -0.001 0.000 0.995 150 V HN 0.557 nan 8.190 nan 0.000 0.424 151 L N 4.435 125.659 121.223 0.002 0.000 2.370 151 L HA 0.705 4.868 4.340 -0.294 0.000 0.266 151 L C -0.265 176.595 176.870 -0.016 0.000 1.002 151 L CA -0.748 54.089 54.840 -0.005 0.000 0.818 151 L CB 2.086 44.141 42.059 -0.008 0.000 1.325 151 L HN 0.852 nan 8.230 nan 0.000 0.418 152 K N 1.649 122.037 120.400 -0.021 0.000 2.397 152 K HA 0.692 4.836 4.320 -0.294 0.000 0.253 152 K C -0.984 175.579 176.600 -0.062 0.000 0.932 152 K CA -0.622 55.644 56.287 -0.035 0.000 0.795 152 K CB 2.122 34.612 32.500 -0.016 0.000 1.159 152 K HN 0.414 nan 8.250 nan 0.000 0.424 153 I N 2.816 123.311 120.570 -0.126 0.000 2.416 153 I HA 0.338 4.331 4.170 -0.294 0.000 0.288 153 I C 0.488 176.534 176.117 -0.118 0.000 1.051 153 I CA 0.201 61.382 61.300 -0.198 0.000 1.375 153 I CB 1.102 38.778 38.000 -0.540 0.000 1.407 153 I HN 0.983 nan 8.210 nan 0.000 0.516 154 G N 4.037 112.792 108.800 -0.075 0.000 2.706 154 G HA2 0.323 4.107 3.960 -0.294 0.000 0.307 154 G HA3 0.323 4.107 3.960 -0.294 0.000 0.307 154 G C 0.202 175.061 174.900 -0.068 0.000 1.307 154 G CA -0.274 44.793 45.100 -0.055 0.000 0.790 154 G HN 0.490 nan 8.290 nan 0.000 0.503 155 E N 0.178 120.296 120.200 -0.136 0.000 2.048 155 E HA -0.177 3.997 4.350 -0.294 0.000 0.202 155 E C 1.107 177.642 176.600 -0.109 0.000 1.021 155 E CA 2.355 58.621 56.400 -0.224 0.000 0.825 155 E CB -0.725 28.659 29.700 -0.527 0.000 0.756 155 E HN 0.735 nan 8.360 nan 0.000 0.454 156 H N -0.425 118.648 119.070 0.005 0.000 2.512 156 H HA 0.437 4.817 4.556 -0.294 0.000 0.276 156 H C -0.502 174.829 175.328 0.005 0.000 1.126 156 H CA -0.010 56.042 56.048 0.007 0.000 1.060 156 H CB 0.393 30.160 29.762 0.008 0.000 1.646 156 H HN 0.239 nan 8.280 nan 0.000 0.571 157 T N -1.850 112.747 114.554 0.072 0.000 2.900 157 T HA 0.391 4.565 4.350 -0.294 0.000 0.295 157 T C -3.124 171.583 174.700 0.012 0.000 1.044 157 T CA -2.670 59.453 62.100 0.038 0.000 0.995 157 T CB 2.716 71.593 68.868 0.014 0.000 1.072 157 T HN -0.193 nan 8.240 nan 0.000 0.473 158 P HA 0.273 nan 4.420 nan 0.000 0.276 158 P C 0.079 177.400 177.300 0.035 0.000 1.230 158 P CA -0.336 62.774 63.100 0.017 0.000 0.776 158 P CB 0.579 32.282 31.700 0.005 0.000 0.888 159 S N 2.062 117.785 115.700 0.037 0.000 2.614 159 S HA 0.423 4.717 4.470 -0.294 0.000 0.265 159 S C 1.492 176.108 174.600 0.027 0.000 1.303 159 S CA -0.004 58.220 58.200 0.039 0.000 1.000 159 S CB 0.655 63.878 63.200 0.038 0.000 0.935 159 S HN 0.432 nan 8.310 nan 0.000 0.551 160 A N 1.232 124.066 122.820 0.023 0.000 1.908 160 A HA -0.043 4.101 4.320 -0.294 0.000 0.218 160 A C 2.086 179.678 177.584 0.013 0.000 1.181 160 A CA 1.500 53.547 52.037 0.016 0.000 0.627 160 A CB -1.115 17.894 19.000 0.014 0.000 0.818 160 A HN 0.897 nan 8.150 nan 0.000 0.445 161 L N -0.709 120.523 121.223 0.015 0.000 1.989 161 L HA -0.240 3.923 4.340 -0.294 0.000 0.211 161 L C 2.915 179.794 176.870 0.016 0.000 1.071 161 L CA 1.903 56.752 54.840 0.015 0.000 0.749 161 L CB -0.675 41.393 42.059 0.016 0.000 0.890 161 L HN 0.451 nan 8.230 nan 0.000 0.431 162 A N 0.253 123.084 122.820 0.018 0.000 1.883 162 A HA -0.260 3.884 4.320 -0.294 0.000 0.217 162 A C 2.099 179.690 177.584 0.012 0.000 1.186 162 A CA 2.069 54.117 52.037 0.018 0.000 0.624 162 A CB -0.782 18.229 19.000 0.018 0.000 0.822 162 A HN 0.526 nan 8.150 nan 0.000 0.444 163 I N -0.984 119.590 120.570 0.008 0.000 2.179 163 I HA -0.290 3.703 4.170 -0.294 0.000 0.242 163 I C 2.770 178.884 176.117 -0.005 0.000 1.088 163 I CA 1.857 63.156 61.300 -0.002 0.000 1.357 163 I CB -0.341 37.657 38.000 -0.004 0.000 1.051 163 I HN 0.516 nan 8.210 nan 0.000 0.409 164 M N 0.894 120.495 119.600 0.001 0.000 2.059 164 M HA -0.272 4.032 4.480 -0.294 0.000 0.259 164 M C 2.294 178.595 176.300 0.002 0.000 1.072 164 M CA 2.255 57.555 55.300 0.001 0.000 1.117 164 M CB -0.266 32.338 32.600 0.007 0.000 1.320 164 M HN 0.104 nan 8.290 nan 0.000 0.408 165 E N 0.566 120.772 120.200 0.010 0.000 2.110 165 E HA -0.192 3.981 4.350 -0.294 0.000 0.193 165 E C 1.361 177.968 176.600 0.011 0.000 0.988 165 E CA 2.275 58.684 56.400 0.015 0.000 0.804 165 E CB -0.505 29.211 29.700 0.026 0.000 0.745 165 E HN 0.704 nan 8.360 nan 0.000 0.458 166 N N -0.734 117.973 118.700 0.012 0.000 2.270 166 N HA -0.043 4.520 4.740 -0.294 0.000 0.181 166 N C 1.607 177.099 175.510 -0.030 0.000 1.016 166 N CA 0.661 53.722 53.050 0.018 0.000 0.870 166 N CB -0.088 38.417 38.487 0.029 0.000 0.979 166 N HN 0.277 nan 8.380 nan 0.000 0.431 167 A N 1.121 123.913 122.820 -0.047 0.000 1.929 167 A HA -0.113 4.031 4.320 -0.294 0.000 0.216 167 A C 1.955 179.465 177.584 -0.124 0.000 1.176 167 A CA 1.268 53.251 52.037 -0.089 0.000 0.628 167 A CB -0.501 18.457 19.000 -0.071 0.000 0.816 167 A HN 0.234 nan 8.150 nan 0.000 0.444 168 N N -0.432 118.216 118.700 -0.087 0.000 2.216 168 N HA -0.104 4.460 4.740 -0.294 0.000 0.183 168 N C 1.478 176.848 175.510 -0.232 0.000 1.017 168 N CA 1.431 54.416 53.050 -0.108 0.000 0.861 168 N CB -0.201 38.288 38.487 0.005 0.000 0.986 168 N HN 0.128 nan 8.380 nan 0.000 0.428 169 V N 0.263 120.076 119.914 -0.168 0.000 2.548 169 V HA -0.022 3.922 4.120 -0.294 0.000 0.249 169 V C 1.978 177.794 176.094 -0.465 0.000 1.055 169 V CA 1.044 63.204 62.300 -0.233 0.000 1.065 169 V CB -0.307 31.492 31.823 -0.040 0.000 0.681 169 V HN 0.342 nan 8.190 nan 0.000 0.462 170 L N -0.066 120.933 121.223 -0.373 0.000 2.131 170 L HA -0.106 4.058 4.340 -0.294 0.000 0.210 170 L C 2.676 179.353 176.870 -0.322 0.000 1.092 170 L CA 1.509 56.125 54.840 -0.373 0.000 0.759 170 L CB -0.690 41.249 42.059 -0.200 0.000 0.903 170 L HN 0.422 nan 8.230 nan 0.000 0.435 171 A N -0.373 122.202 122.820 -0.409 0.000 1.897 171 A HA -0.140 4.004 4.320 -0.294 0.000 0.215 171 A C 2.364 179.610 177.584 -0.562 0.000 1.181 171 A CA 0.947 52.678 52.037 -0.510 0.000 0.620 171 A CB -0.306 18.262 19.000 -0.720 0.000 0.821 171 A HN 0.208 nan 8.150 nan 0.000 0.443 172 R N -1.171 118.969 120.500 -0.600 0.000 2.083 172 R HA -0.182 3.981 4.340 -0.294 0.000 0.237 172 R C 2.097 178.242 176.300 -0.260 0.000 1.137 172 R CA 1.863 57.754 56.100 -0.347 0.000 0.951 172 R CB -1.289 28.869 30.300 -0.237 0.000 0.851 172 R HN 0.767 nan 8.270 nan 0.000 0.434 173 Y N 1.291 121.277 120.300 -0.525 0.000 2.081 173 Y HA -0.244 4.128 4.550 -0.297 0.000 0.280 173 Y C 2.232 177.981 175.900 -0.253 0.000 1.163 173 Y CA 1.532 59.330 58.100 -0.504 0.000 1.135 173 Y CB -0.729 37.115 38.460 -1.027 0.000 0.970 173 Y HN 0.061 nan 8.280 nan 0.000 0.498 174 A N -0.335 122.049 122.820 -0.726 0.000 1.877 174 A HA -0.211 3.932 4.320 -0.294 0.000 0.216 174 A C 2.562 179.949 177.584 -0.328 0.000 1.186 174 A CA 2.144 53.786 52.037 -0.657 0.000 0.620 174 A CB -1.576 17.180 19.000 -0.406 0.000 0.822 174 A HN 0.586 nan 8.150 nan 0.000 0.443 175 S N -0.266 115.309 115.700 -0.209 0.000 2.353 175 S HA -0.165 4.128 4.470 -0.294 0.000 0.222 175 S C 1.912 176.476 174.600 -0.061 0.000 1.035 175 S CA 1.659 59.814 58.200 -0.076 0.000 1.025 175 S CB -0.551 62.645 63.200 -0.007 0.000 0.902 175 S HN 0.482 nan 8.310 nan 0.000 0.440 176 I N 0.980 121.507 120.570 -0.071 0.000 2.264 176 I HA -0.228 3.766 4.170 -0.294 0.000 0.248 176 I C 2.552 178.657 176.117 -0.019 0.000 1.111 176 I CA 0.846 62.135 61.300 -0.019 0.000 1.382 176 I CB -0.579 37.432 38.000 0.019 0.000 1.060 176 I HN 0.447 nan 8.210 nan 0.000 0.418 177 C N 0.414 119.661 119.300 -0.089 0.000 2.455 177 C HA -0.173 4.110 4.460 -0.294 0.000 0.281 177 C C 2.795 177.772 174.990 -0.023 0.000 1.237 177 C CA 0.751 59.734 59.018 -0.059 0.000 1.726 177 C CB -1.140 26.491 27.740 -0.181 0.000 2.068 177 C HN 0.509 nan 8.230 nan 0.000 0.466 178 Q N 0.132 119.907 119.800 -0.042 0.000 2.308 178 Q HA -0.230 3.934 4.340 -0.294 0.000 0.209 178 Q C 2.169 178.176 176.000 0.012 0.000 0.985 178 Q CA 1.097 56.904 55.803 0.006 0.000 0.881 178 Q CB -0.274 28.480 28.738 0.027 0.000 0.917 178 Q HN 0.678 nan 8.270 nan 0.000 0.443 179 Q N 0.173 119.978 119.800 0.008 0.000 2.230 179 Q HA -0.019 4.145 4.340 -0.294 0.000 0.202 179 Q C 0.774 176.785 176.000 0.018 0.000 0.963 179 Q CA 0.817 56.627 55.803 0.013 0.000 0.866 179 Q CB 0.162 28.909 28.738 0.016 0.000 0.931 179 Q HN 0.452 nan 8.270 nan 0.000 0.452 180 N N -0.510 118.207 118.700 0.028 0.000 2.273 180 N HA 0.123 4.687 4.740 -0.294 0.000 0.231 180 N C 0.254 175.790 175.510 0.044 0.000 1.134 180 N CA 0.553 53.626 53.050 0.038 0.000 0.856 180 N CB 1.280 39.799 38.487 0.053 0.000 1.068 180 N HN 0.229 nan 8.380 nan 0.000 0.510 181 G N 1.301 110.124 108.800 0.038 0.000 2.198 181 G HA2 -0.233 3.551 3.960 -0.294 0.000 0.260 181 G HA3 -0.233 3.551 3.960 -0.294 0.000 0.260 181 G C -0.138 174.800 174.900 0.063 0.000 1.025 181 G CA -0.064 45.063 45.100 0.045 0.000 0.769 181 G HN 0.268 nan 8.290 nan 0.000 0.507 182 I N 0.617 121.225 120.570 0.063 0.000 2.378 182 I HA 0.339 4.333 4.170 -0.294 0.000 0.291 182 I C 0.748 176.910 176.117 0.076 0.000 0.992 182 I CA -1.263 60.086 61.300 0.082 0.000 1.154 182 I CB 1.589 39.642 38.000 0.088 0.000 1.315 182 I HN -0.141 nan 8.210 nan 0.000 0.448 183 V N 9.239 129.225 119.914 0.120 0.000 2.470 183 V HA 0.164 4.108 4.120 -0.294 0.000 0.276 183 V C -1.875 174.279 176.094 0.100 0.000 1.040 183 V CA -1.020 61.338 62.300 0.096 0.000 1.008 183 V CB 0.859 32.739 31.823 0.095 0.000 0.990 183 V HN 0.570 nan 8.190 nan 0.000 0.477 184 P HA 0.377 nan 4.420 nan 0.000 0.292 184 P C -0.665 176.663 177.300 0.048 0.000 1.287 184 P CA -0.339 62.720 63.100 -0.069 0.000 0.800 184 P CB 1.302 32.725 31.700 -0.461 0.000 0.945 185 I N 3.971 124.679 120.570 0.231 0.000 2.297 185 I HA 0.149 4.142 4.170 -0.294 0.000 0.291 185 I C 0.271 176.537 176.117 0.247 0.000 1.033 185 I CA -0.933 60.462 61.300 0.158 0.000 1.253 185 I CB 1.432 39.528 38.000 0.159 0.000 1.396 185 I HN 0.023 nan 8.210 nan 0.000 0.476 186 V N 6.709 126.697 119.914 0.123 0.000 2.427 186 V HA 0.129 4.072 4.120 -0.294 0.000 0.268 186 V C 0.421 176.544 176.094 0.049 0.000 1.046 186 V CA -0.300 62.068 62.300 0.114 0.000 0.970 186 V CB 0.927 32.723 31.823 -0.045 0.000 1.001 186 V HN 0.711 nan 8.190 nan 0.000 0.476 187 E N 8.173 128.424 120.200 0.086 0.000 2.183 187 E HA 0.345 4.519 4.350 -0.294 0.000 0.250 187 E C -2.559 174.071 176.600 0.050 0.000 0.901 187 E CA -1.909 54.525 56.400 0.056 0.000 0.741 187 E CB 1.819 31.563 29.700 0.074 0.000 1.182 187 E HN 0.476 nan 8.360 nan 0.000 0.425 188 P HA 0.171 nan 4.420 nan 0.000 0.207 188 P C -0.719 176.590 177.300 0.014 0.000 1.873 188 P CA -0.333 62.771 63.100 0.007 0.000 1.100 188 P CB 0.067 31.747 31.700 -0.034 0.000 1.831 189 E N 3.016 123.232 120.200 0.027 0.000 2.376 189 E HA 0.153 4.326 4.350 -0.294 0.000 0.266 189 E C -0.631 175.978 176.600 0.014 0.000 1.009 189 E CA -0.341 56.076 56.400 0.028 0.000 0.902 189 E CB 0.389 30.109 29.700 0.034 0.000 0.972 189 E HN 0.343 nan 8.360 nan 0.000 0.439 190 I N 5.910 126.486 120.570 0.011 0.000 2.337 190 I HA 0.101 4.095 4.170 -0.294 0.000 0.285 190 I C -0.383 175.727 176.117 -0.012 0.000 1.041 190 I CA -1.070 60.225 61.300 -0.008 0.000 1.199 190 I CB 0.680 38.670 38.000 -0.016 0.000 1.370 190 I HN 0.531 nan 8.210 nan 0.000 0.470 191 L N 10.091 131.304 121.223 -0.017 0.000 2.573 191 L HA -0.033 4.130 4.340 -0.294 0.000 0.290 191 L C -0.926 175.922 176.870 -0.037 0.000 1.247 191 L CA -0.429 54.396 54.840 -0.026 0.000 0.876 191 L CB -0.170 41.879 42.059 -0.017 0.000 1.123 191 L HN 0.434 nan 8.230 nan 0.000 0.505 192 P HA -0.032 nan 4.420 nan 0.000 0.236 192 P C -0.219 176.983 177.300 -0.164 0.000 1.177 192 P CA 0.011 62.986 63.100 -0.208 0.000 0.773 192 P CB 0.197 31.548 31.700 -0.581 0.000 0.878 193 D N 1.208 121.551 120.400 -0.096 0.000 2.478 193 D HA 0.263 4.726 4.640 -0.294 0.000 0.234 193 D C 1.345 177.726 176.300 0.135 0.000 1.154 193 D CA 1.787 55.797 54.000 0.017 0.000 0.874 193 D CB 0.338 41.160 40.800 0.035 0.000 1.198 193 D HN 0.228 nan 8.370 nan 0.000 0.455 194 G N 1.594 110.456 108.800 0.103 0.000 2.408 194 G HA2 -0.073 3.710 3.960 -0.294 0.000 0.682 194 G HA3 -0.073 3.710 3.960 -0.294 0.000 0.682 194 G C -0.448 174.470 174.900 0.029 0.000 1.303 194 G CA -0.031 45.157 45.100 0.148 0.000 0.966 194 G HN 0.533 nan 8.290 nan 0.000 0.560 195 D N -0.894 119.532 120.400 0.043 0.000 2.501 195 D HA 0.089 4.552 4.640 -0.294 0.000 0.224 195 D C 0.833 177.095 176.300 -0.063 0.000 1.202 195 D CA 0.118 54.092 54.000 -0.044 0.000 0.829 195 D CB -0.629 40.173 40.800 0.004 0.000 1.023 195 D HN 0.861 nan 8.370 nan 0.000 0.499 196 H N 0.533 119.608 119.070 0.010 0.000 2.757 196 H HA 0.276 4.655 4.556 -0.295 0.000 0.370 196 H C -0.055 175.286 175.328 0.021 0.000 1.172 196 H CA -0.051 56.002 56.048 0.009 0.000 1.426 196 H CB 0.601 30.361 29.762 -0.003 0.000 1.438 196 H HN 0.061 nan 8.280 nan 0.000 0.612 197 D N 1.140 121.593 120.400 0.088 0.000 2.511 197 D HA 0.056 4.520 4.640 -0.294 0.000 0.276 197 D C 1.622 177.914 176.300 -0.012 0.000 1.220 197 D CA -0.856 53.184 54.000 0.066 0.000 1.077 197 D CB 0.751 41.659 40.800 0.180 0.000 1.126 197 D HN 0.489 nan 8.370 nan 0.000 0.583 198 L N -0.605 120.485 121.223 -0.222 0.000 1.970 198 L HA -0.252 3.912 4.340 -0.294 0.000 0.212 198 L C 2.221 179.052 176.870 -0.066 0.000 1.071 198 L CA 1.852 56.485 54.840 -0.345 0.000 0.751 198 L CB -0.427 41.209 42.059 -0.705 0.000 0.889 198 L HN 0.380 nan 8.230 nan 0.000 0.432 199 K N -0.477 119.931 120.400 0.015 0.000 2.052 199 K HA -0.290 3.854 4.320 -0.294 0.000 0.215 199 K C 2.005 178.660 176.600 0.090 0.000 1.053 199 K CA 1.895 58.221 56.287 0.064 0.000 0.934 199 K CB -0.411 32.130 32.500 0.069 0.000 0.717 199 K HN 0.071 nan 8.250 nan 0.000 0.450 200 R N 0.907 121.458 120.500 0.085 0.000 2.096 200 R HA -0.154 4.010 4.340 -0.294 0.000 0.240 200 R C 2.341 178.712 176.300 0.118 0.000 1.139 200 R CA 1.929 58.085 56.100 0.093 0.000 0.952 200 R CB -1.215 29.150 30.300 0.108 0.000 0.854 200 R HN 0.475 nan 8.270 nan 0.000 0.436 201 C N 0.167 119.543 119.300 0.127 0.000 2.429 201 C HA -0.056 4.227 4.460 -0.294 0.000 0.277 201 C C 2.671 177.702 174.990 0.069 0.000 1.262 201 C CA 1.337 60.405 59.018 0.084 0.000 1.733 201 C CB -0.968 26.842 27.740 0.116 0.000 2.010 201 C HN 0.677 nan 8.230 nan 0.000 0.483 202 Q N -1.626 118.218 119.800 0.075 0.000 2.170 202 Q HA -0.233 3.931 4.340 -0.294 0.000 0.203 202 Q C 1.965 178.026 176.000 0.102 0.000 0.976 202 Q CA 1.954 57.801 55.803 0.073 0.000 0.858 202 Q CB -0.371 28.408 28.738 0.068 0.000 0.907 202 Q HN 0.885 nan 8.270 nan 0.000 0.433 203 Y N -0.088 120.217 120.300 0.009 0.000 2.133 203 Y HA -0.207 4.166 4.550 -0.294 0.000 0.287 203 Y C 2.029 177.931 175.900 0.002 0.000 1.134 203 Y CA 1.647 59.753 58.100 0.010 0.000 1.133 203 Y CB -0.265 38.201 38.460 0.010 0.000 0.987 203 Y HN -0.084 nan 8.280 nan 0.000 0.502 204 V N -0.454 119.551 119.914 0.151 0.000 2.343 204 V HA -0.328 3.616 4.120 -0.294 0.000 0.247 204 V C 2.234 178.307 176.094 -0.034 0.000 1.051 204 V CA 2.407 64.729 62.300 0.036 0.000 1.036 204 V CB -1.203 30.638 31.823 0.030 0.000 0.654 204 V HN 0.483 nan 8.190 nan 0.000 0.451 205 T N -0.467 114.081 114.554 -0.011 0.000 2.746 205 T HA -0.218 3.955 4.350 -0.294 0.000 0.267 205 T C 1.827 176.511 174.700 -0.027 0.000 1.039 205 T CA 1.732 63.827 62.100 -0.008 0.000 1.142 205 T CB -0.227 68.652 68.868 0.018 0.000 0.866 205 T HN 0.594 nan 8.240 nan 0.000 0.444 206 E N 0.470 120.637 120.200 -0.057 0.000 2.077 206 E HA -0.114 4.059 4.350 -0.294 0.000 0.193 206 E C 2.432 178.968 176.600 -0.106 0.000 0.989 206 E CA 0.751 57.107 56.400 -0.074 0.000 0.800 206 E CB 0.067 29.704 29.700 -0.105 0.000 0.746 206 E HN 0.217 nan 8.360 nan 0.000 0.452 207 K N 0.460 120.749 120.400 -0.185 0.000 2.026 207 K HA -0.095 4.049 4.320 -0.294 0.000 0.208 207 K C 2.257 178.812 176.600 -0.076 0.000 1.048 207 K CA 0.744 56.933 56.287 -0.162 0.000 0.929 207 K CB -0.740 31.632 32.500 -0.213 0.000 0.713 207 K HN 0.058 nan 8.250 nan 0.000 0.439 208 V N 1.688 121.567 119.914 -0.059 0.000 2.261 208 V HA -0.231 3.713 4.120 -0.294 0.000 0.246 208 V C 2.430 178.508 176.094 -0.028 0.000 1.047 208 V CA 1.387 63.664 62.300 -0.037 0.000 1.015 208 V CB -0.437 31.368 31.823 -0.029 0.000 0.642 208 V HN 0.098 nan 8.190 nan 0.000 0.446 209 L N 0.318 121.537 121.223 -0.006 0.000 2.127 209 L HA -0.128 4.036 4.340 -0.294 0.000 0.211 209 L C 2.528 179.460 176.870 0.105 0.000 1.089 209 L CA 2.222 57.090 54.840 0.047 0.000 0.757 209 L CB -1.359 40.748 42.059 0.079 0.000 0.899 209 L HN 0.321 nan 8.230 nan 0.000 0.434 210 A N -1.070 121.783 122.820 0.055 0.000 1.898 210 A HA -0.062 4.082 4.320 -0.294 0.000 0.216 210 A C 2.454 180.065 177.584 0.045 0.000 1.181 210 A CA 1.475 53.551 52.037 0.066 0.000 0.620 210 A CB -0.750 18.258 19.000 0.013 0.000 0.819 210 A HN 0.377 nan 8.150 nan 0.000 0.442 211 A N -0.597 122.224 122.820 0.002 0.000 1.969 211 A HA 0.082 4.225 4.320 -0.294 0.000 0.218 211 A C 2.192 179.749 177.584 -0.043 0.000 1.169 211 A CA 1.576 53.604 52.037 -0.015 0.000 0.635 211 A CB -0.721 18.265 19.000 -0.024 0.000 0.810 211 A HN 0.316 nan 8.150 nan 0.000 0.445 212 V N -1.467 118.394 119.914 -0.088 0.000 2.237 212 V HA -0.267 3.677 4.120 -0.294 0.000 0.245 212 V C 2.317 178.239 176.094 -0.287 0.000 1.046 212 V CA 2.005 64.169 62.300 -0.227 0.000 1.007 212 V CB -1.025 30.579 31.823 -0.364 0.000 0.638 212 V HN 0.660 nan 8.190 nan 0.000 0.445 213 Y N 0.359 120.639 120.300 -0.034 0.000 2.421 213 Y HA -0.166 4.207 4.550 -0.295 0.000 0.292 213 Y C 2.372 178.263 175.900 -0.015 0.000 1.136 213 Y CA 1.645 59.728 58.100 -0.028 0.000 1.255 213 Y CB -0.375 38.070 38.460 -0.026 0.000 0.991 213 Y HN 0.192 nan 8.280 nan 0.000 0.552 214 K N 0.716 121.168 120.400 0.086 0.000 2.103 214 K HA -0.057 4.086 4.320 -0.294 0.000 0.204 214 K C 2.143 178.760 176.600 0.028 0.000 1.052 214 K CA 1.287 57.607 56.287 0.054 0.000 0.945 214 K CB -0.529 31.991 32.500 0.033 0.000 0.722 214 K HN 0.135 nan 8.250 nan 0.000 0.443 215 A N 0.606 123.429 122.820 0.005 0.000 1.858 215 A HA -0.099 4.045 4.320 -0.294 0.000 0.216 215 A C 1.985 179.599 177.584 0.050 0.000 1.190 215 A CA 1.525 53.582 52.037 0.033 0.000 0.617 215 A CB -0.791 18.192 19.000 -0.028 0.000 0.827 215 A HN 0.283 nan 8.150 nan 0.000 0.443 216 L N 0.028 121.229 121.223 -0.037 0.000 2.129 216 L HA -0.154 4.009 4.340 -0.294 0.000 0.212 216 L C 2.813 179.707 176.870 0.040 0.000 1.087 216 L CA 2.161 56.984 54.840 -0.028 0.000 0.757 216 L CB -0.899 41.120 42.059 -0.067 0.000 0.896 216 L HN 0.478 nan 8.230 nan 0.000 0.434 217 S N -1.171 114.557 115.700 0.046 0.000 2.377 217 S HA -0.135 4.158 4.470 -0.294 0.000 0.223 217 S C 1.666 176.228 174.600 -0.063 0.000 1.030 217 S CA 1.013 59.233 58.200 0.033 0.000 0.970 217 S CB -0.147 63.083 63.200 0.049 0.000 0.830 217 S HN 0.453 nan 8.310 nan 0.000 0.473 218 D N 0.647 120.994 120.400 -0.087 0.000 2.178 218 D HA -0.076 4.388 4.640 -0.294 0.000 0.201 218 D C 1.197 177.181 176.300 -0.526 0.000 0.980 218 D CA 1.038 54.891 54.000 -0.245 0.000 0.842 218 D CB -0.483 40.212 40.800 -0.175 0.000 0.948 218 D HN 0.586 nan 8.370 nan 0.000 0.472 219 H N 0.246 119.130 119.070 -0.310 0.000 2.555 219 H HA 0.024 4.405 4.556 -0.293 0.000 0.283 219 H C 0.076 175.292 175.328 -0.187 0.000 1.037 219 H CA 0.211 56.094 56.048 -0.274 0.000 1.169 219 H CB 0.006 29.686 29.762 -0.136 0.000 1.375 219 H HN 0.305 nan 8.280 nan 0.000 0.582 220 H N -1.122 117.998 119.070 0.083 0.000 2.776 220 H HA -0.166 4.213 4.556 -0.294 0.000 0.300 220 H C 0.570 175.951 175.328 0.089 0.000 1.161 220 H CA 0.843 56.934 56.048 0.072 0.000 1.147 220 H CB -2.626 27.166 29.762 0.051 0.000 1.366 220 H HN 0.480 nan 8.280 nan 0.000 0.397 221 I N -2.631 118.030 120.570 0.152 0.000 2.519 221 I HA 0.268 4.261 4.170 -0.294 0.000 0.287 221 I C 0.504 176.725 176.117 0.175 0.000 1.047 221 I CA -0.762 60.616 61.300 0.130 0.000 1.381 221 I CB 0.588 38.611 38.000 0.038 0.000 1.417 221 I HN 0.041 nan 8.210 nan 0.000 0.540 222 Y N 6.875 127.199 120.300 0.040 0.000 2.585 222 Y HA 0.308 4.681 4.550 -0.295 0.000 0.354 222 Y C 0.483 176.406 175.900 0.039 0.000 1.024 222 Y CA -0.452 57.672 58.100 0.041 0.000 1.321 222 Y CB 0.602 39.081 38.460 0.031 0.000 1.151 222 Y HN 0.730 nan 8.280 nan 0.000 0.525 223 L N 4.151 125.272 121.223 -0.171 0.000 2.079 223 L HA -0.207 3.956 4.340 -0.294 0.000 0.210 223 L C 1.907 178.571 176.870 -0.343 0.000 1.081 223 L CA 1.626 56.361 54.840 -0.175 0.000 0.752 223 L CB -0.695 41.323 42.059 -0.069 0.000 0.896 223 L HN 0.592 nan 8.230 nan 0.000 0.433 224 E N -0.841 118.937 120.200 -0.703 0.000 2.265 224 E HA -0.079 4.094 4.350 -0.294 0.000 0.196 224 E C 1.759 178.125 176.600 -0.390 0.000 0.996 224 E CA 0.992 57.058 56.400 -0.556 0.000 0.832 224 E CB -0.344 28.994 29.700 -0.604 0.000 0.756 224 E HN 0.410 nan 8.360 nan 0.000 0.491 225 G N 0.543 109.080 108.800 -0.440 0.000 3.820 225 G HA2 0.171 3.954 3.960 -0.294 0.000 0.293 225 G HA3 0.171 3.954 3.960 -0.294 0.000 0.293 225 G C -0.100 174.779 174.900 -0.035 0.000 1.152 225 G CA 0.164 45.253 45.100 -0.019 0.000 0.921 225 G HN 0.202 nan 8.290 nan 0.000 0.544 226 T N -2.801 111.691 114.554 -0.104 0.000 2.865 226 T HA 0.786 4.959 4.350 -0.294 0.000 0.294 226 T C -1.333 173.297 174.700 -0.116 0.000 1.119 226 T CA -0.847 61.203 62.100 -0.085 0.000 1.007 226 T CB 2.636 71.467 68.868 -0.063 0.000 1.225 226 T HN -0.070 nan 8.240 nan 0.000 0.515 227 L N 0.405 121.562 121.223 -0.110 0.000 2.376 227 L HA 0.810 4.973 4.340 -0.294 0.000 0.258 227 L C -1.557 175.240 176.870 -0.122 0.000 1.013 227 L CA -0.894 53.852 54.840 -0.157 0.000 0.822 227 L CB 2.165 44.098 42.059 -0.210 0.000 1.388 227 L HN 0.868 nan 8.230 nan 0.000 0.413 228 L N 2.354 123.474 121.223 -0.173 0.000 2.349 228 L HA 0.547 4.710 4.340 -0.294 0.000 0.278 228 L C -0.664 176.088 176.870 -0.196 0.000 0.996 228 L CA -0.248 54.502 54.840 -0.150 0.000 0.825 228 L CB 1.188 43.162 42.059 -0.142 0.000 1.243 228 L HN 0.603 nan 8.230 nan 0.000 0.412 229 K N 7.613 127.946 120.400 -0.112 0.000 2.423 229 K HA 0.523 4.667 4.320 -0.294 0.000 0.234 229 K C -2.697 173.882 176.600 -0.035 0.000 1.051 229 K CA -1.619 54.616 56.287 -0.087 0.000 1.021 229 K CB 0.807 33.296 32.500 -0.018 0.000 1.474 229 K HN 0.426 nan 8.250 nan 0.000 0.474 230 P HA 0.176 nan 4.420 nan 0.000 0.288 230 P C -1.260 176.134 177.300 0.158 0.000 1.297 230 P CA -0.722 62.398 63.100 0.034 0.000 0.864 230 P CB 0.987 32.687 31.700 -0.000 0.000 1.237 231 N N 0.348 119.134 118.700 0.143 0.000 2.515 231 N HA 0.229 4.792 4.740 -0.294 0.000 0.279 231 N C 0.063 175.690 175.510 0.196 0.000 1.164 231 N CA -0.431 52.712 53.050 0.155 0.000 0.982 231 N CB 0.687 39.221 38.487 0.078 0.000 1.170 231 N HN 0.368 nan 8.380 nan 0.000 0.474 232 M N 0.575 120.255 119.600 0.132 0.000 2.202 232 M HA 0.152 4.456 4.480 -0.294 0.000 0.316 232 M C -0.075 176.232 176.300 0.011 0.000 1.138 232 M CA -0.749 54.554 55.300 0.005 0.000 1.151 232 M CB 1.091 33.592 32.600 -0.166 0.000 1.422 232 M HN 0.223 nan 8.290 nan 0.000 0.471 233 V N 1.717 121.625 119.914 -0.010 0.000 2.389 233 V HA 0.337 4.280 4.120 -0.294 0.000 0.264 233 V C 0.316 176.374 176.094 -0.061 0.000 1.049 233 V CA -0.149 62.143 62.300 -0.013 0.000 0.932 233 V CB 0.135 31.956 31.823 -0.003 0.000 1.011 233 V HN 0.998 nan 8.190 nan 0.000 0.475 234 T N 4.192 118.710 114.554 -0.061 0.000 2.864 234 T HA 0.644 4.818 4.350 -0.294 0.000 0.299 234 T C -3.075 171.540 174.700 -0.141 0.000 1.166 234 T CA -1.995 60.034 62.100 -0.118 0.000 1.007 234 T CB 2.680 71.507 68.868 -0.067 0.000 1.219 234 T HN 0.375 nan 8.240 nan 0.000 0.506 235 P HA 0.326 nan 4.420 nan 0.000 0.272 235 P C 0.580 177.701 177.300 -0.297 0.000 1.240 235 P CA -0.023 62.920 63.100 -0.263 0.000 0.791 235 P CB 0.141 31.726 31.700 -0.191 0.000 0.978 236 G N -0.292 108.102 108.800 -0.676 0.000 2.554 236 G HA2 -0.031 3.753 3.960 -0.294 0.000 0.238 236 G HA3 -0.031 3.753 3.960 -0.294 0.000 0.238 236 G C 0.816 175.607 174.900 -0.181 0.000 1.259 236 G CA -0.150 44.549 45.100 -0.669 0.000 0.843 236 G HN 0.596 nan 8.290 nan 0.000 0.582 237 H N 1.232 120.234 119.070 -0.114 0.000 2.426 237 H HA -0.161 4.218 4.556 -0.295 0.000 0.298 237 H C 2.418 177.714 175.328 -0.053 0.000 1.107 237 H CA 1.073 57.086 56.048 -0.058 0.000 1.298 237 H CB 0.360 30.107 29.762 -0.025 0.000 1.377 237 H HN 0.504 nan 8.280 nan 0.000 0.519 238 A N 0.594 123.452 122.820 0.063 0.000 2.460 238 A HA 0.500 4.644 4.320 -0.294 0.000 0.258 238 A C 0.798 178.377 177.584 -0.008 0.000 1.300 238 A CA 0.114 52.164 52.037 0.023 0.000 0.913 238 A CB -0.014 19.001 19.000 0.025 0.000 1.031 238 A HN 0.325 nan 8.150 nan 0.000 0.512 239 A N -0.539 122.261 122.820 -0.033 0.000 2.477 239 A HA 0.427 4.571 4.320 -0.294 0.000 0.246 239 A C 1.333 178.925 177.584 0.014 0.000 1.078 239 A CA 0.602 52.625 52.037 -0.025 0.000 0.770 239 A CB 0.016 18.996 19.000 -0.034 0.000 1.011 239 A HN 0.288 nan 8.150 nan 0.000 0.494 240 T N 1.368 115.930 114.554 0.013 0.000 2.732 240 T HA -0.062 4.112 4.350 -0.294 0.000 0.261 240 T C 1.249 175.944 174.700 -0.009 0.000 1.040 240 T CA 1.084 63.185 62.100 0.001 0.000 1.145 240 T CB -0.190 68.675 68.868 -0.005 0.000 0.866 240 T HN 0.741 nan 8.240 nan 0.000 0.427 241 Q N 1.062 120.859 119.800 -0.005 0.000 2.479 241 Q HA 0.104 4.267 4.340 -0.294 0.000 0.267 241 Q C -0.743 175.184 176.000 -0.123 0.000 1.071 241 Q CA 0.704 56.442 55.803 -0.107 0.000 0.935 241 Q CB 0.413 29.054 28.738 -0.160 0.000 1.295 241 Q HN 0.052 nan 8.270 nan 0.000 0.476 242 K N 1.154 121.360 120.400 -0.323 0.000 2.318 242 K HA 0.475 4.619 4.320 -0.294 0.000 0.249 242 K C -1.646 174.680 176.600 -0.456 0.000 0.942 242 K CA -0.340 55.822 56.287 -0.207 0.000 0.808 242 K CB 1.282 33.704 32.500 -0.130 0.000 1.189 242 K HN 0.341 nan 8.250 nan 0.000 0.428 243 Y N -0.835 119.425 120.300 -0.068 0.000 2.545 243 Y HA 0.401 4.775 4.550 -0.294 0.000 0.348 243 Y C 0.355 176.181 175.900 -0.123 0.000 1.002 243 Y CA -1.067 56.990 58.100 -0.072 0.000 1.039 243 Y CB 1.949 40.376 38.460 -0.054 0.000 1.271 243 Y HN 0.608 nan 8.280 nan 0.000 0.467 244 S N 0.229 115.961 115.700 0.052 0.000 2.632 244 S HA 0.198 4.491 4.470 -0.294 0.000 0.267 244 S C 0.621 175.183 174.600 -0.063 0.000 1.276 244 S CA -0.516 57.654 58.200 -0.050 0.000 0.998 244 S CB 0.586 63.794 63.200 0.014 0.000 0.953 244 S HN 0.770 nan 8.310 nan 0.000 0.547 245 H N 0.892 119.996 119.070 0.057 0.000 2.387 245 H HA -0.048 4.331 4.556 -0.294 0.000 0.299 245 H C 1.766 177.116 175.328 0.036 0.000 1.090 245 H CA 1.974 58.045 56.048 0.040 0.000 1.332 245 H CB -0.287 29.496 29.762 0.035 0.000 1.386 245 H HN 0.700 nan 8.280 nan 0.000 0.516 246 E N 1.019 121.311 120.200 0.152 0.000 2.085 246 E HA -0.134 4.039 4.350 -0.294 0.000 0.194 246 E C 2.236 178.885 176.600 0.082 0.000 0.994 246 E CA 0.961 57.422 56.400 0.102 0.000 0.801 246 E CB -0.106 29.645 29.700 0.084 0.000 0.743 246 E HN 0.592 nan 8.360 nan 0.000 0.453 247 E N -0.088 120.164 120.200 0.085 0.000 2.051 247 E HA -0.163 4.011 4.350 -0.294 0.000 0.192 247 E C 2.233 178.865 176.600 0.052 0.000 0.991 247 E CA 1.279 57.734 56.400 0.092 0.000 0.799 247 E CB -0.307 29.494 29.700 0.167 0.000 0.748 247 E HN 0.419 nan 8.360 nan 0.000 0.449 248 I N -1.064 119.523 120.570 0.028 0.000 2.676 248 I HA -0.019 3.975 4.170 -0.294 0.000 0.259 248 I C 2.154 178.265 176.117 -0.010 0.000 1.194 248 I CA 1.229 62.514 61.300 -0.025 0.000 1.473 248 I CB 0.018 37.990 38.000 -0.046 0.000 1.096 248 I HN -0.088 nan 8.210 nan 0.000 0.443 249 A N 0.705 123.539 122.820 0.023 0.000 1.929 249 A HA -0.065 4.078 4.320 -0.294 0.000 0.216 249 A C 2.283 179.891 177.584 0.040 0.000 1.176 249 A CA 1.892 53.941 52.037 0.019 0.000 0.628 249 A CB -0.647 18.381 19.000 0.047 0.000 0.816 249 A HN 0.548 nan 8.150 nan 0.000 0.444 250 M N 0.132 119.762 119.600 0.050 0.000 2.156 250 M HA 0.076 4.380 4.480 -0.294 0.000 0.264 250 M C 2.143 178.478 176.300 0.057 0.000 1.067 250 M CA 1.669 57.005 55.300 0.059 0.000 1.131 250 M CB -0.532 32.104 32.600 0.059 0.000 1.368 250 M HN 0.344 nan 8.290 nan 0.000 0.416 251 A N -1.339 121.504 122.820 0.039 0.000 1.933 251 A HA -0.127 4.017 4.320 -0.294 0.000 0.218 251 A C 2.180 179.790 177.584 0.043 0.000 1.175 251 A CA 2.203 54.260 52.037 0.033 0.000 0.628 251 A CB -1.282 17.715 19.000 -0.006 0.000 0.814 251 A HN 0.554 nan 8.150 nan 0.000 0.444 252 T N -0.562 114.013 114.554 0.035 0.000 2.732 252 T HA -0.085 4.088 4.350 -0.294 0.000 0.261 252 T C 1.884 176.659 174.700 0.125 0.000 1.040 252 T CA 1.568 63.702 62.100 0.056 0.000 1.145 252 T CB -0.371 68.482 68.868 -0.025 0.000 0.866 252 T HN 0.131 nan 8.240 nan 0.000 0.427 253 V N 1.651 121.649 119.914 0.140 0.000 2.490 253 V HA -0.168 3.775 4.120 -0.294 0.000 0.250 253 V C 2.730 178.944 176.094 0.200 0.000 1.061 253 V CA 1.837 64.267 62.300 0.216 0.000 1.064 253 V CB -1.060 30.885 31.823 0.202 0.000 0.670 253 V HN 0.547 nan 8.190 nan 0.000 0.461 254 T N 0.473 115.107 114.554 0.133 0.000 2.701 254 T HA -0.144 4.030 4.350 -0.294 0.000 0.263 254 T C 2.121 176.888 174.700 0.111 0.000 1.040 254 T CA 1.623 63.790 62.100 0.112 0.000 1.147 254 T CB -0.456 68.461 68.868 0.081 0.000 0.865 254 T HN 0.565 nan 8.240 nan 0.000 0.426 255 A N 1.146 124.022 122.820 0.094 0.000 1.948 255 A HA -0.051 4.093 4.320 -0.294 0.000 0.220 255 A C 2.292 179.925 177.584 0.082 0.000 1.177 255 A CA 1.367 53.448 52.037 0.074 0.000 0.636 255 A CB -0.876 18.160 19.000 0.061 0.000 0.815 255 A HN 0.493 nan 8.150 nan 0.000 0.449 256 L N -1.385 119.904 121.223 0.110 0.000 2.109 256 L HA -0.102 4.061 4.340 -0.294 0.000 0.207 256 L C 2.698 179.726 176.870 0.264 0.000 1.086 256 L CA 0.992 55.877 54.840 0.075 0.000 0.760 256 L CB -0.404 41.620 42.059 -0.059 0.000 0.910 256 L HN 0.336 nan 8.230 nan 0.000 0.437 257 R N 0.620 121.326 120.500 0.343 0.000 2.237 257 R HA -0.086 4.078 4.340 -0.294 0.000 0.219 257 R C 1.246 177.645 176.300 0.167 0.000 1.080 257 R CA 0.760 57.043 56.100 0.305 0.000 0.995 257 R CB -0.149 30.253 30.300 0.170 0.000 0.875 257 R HN 0.471 nan 8.270 nan 0.000 0.462 258 R N 0.012 120.583 120.500 0.120 0.000 2.586 258 R HA 0.164 4.328 4.340 -0.294 0.000 0.336 258 R C 0.412 176.740 176.300 0.046 0.000 1.060 258 R CA 0.446 56.586 56.100 0.067 0.000 1.079 258 R CB 0.533 30.862 30.300 0.048 0.000 1.317 258 R HN 0.101 nan 8.270 nan 0.000 0.568 259 T N -4.270 110.313 114.554 0.049 0.000 3.304 259 T HA 0.119 4.293 4.350 -0.294 0.000 0.269 259 T C 0.354 175.005 174.700 -0.083 0.000 0.895 259 T CA -0.111 62.003 62.100 0.023 0.000 0.948 259 T CB 0.152 69.053 68.868 0.054 0.000 1.242 259 T HN -0.051 nan 8.240 nan 0.000 0.522 260 V N 4.724 124.570 119.914 -0.114 0.000 2.353 260 V HA 0.401 4.345 4.120 -0.294 0.000 0.264 260 V C -2.537 173.498 176.094 -0.098 0.000 1.049 260 V CA -1.892 60.180 62.300 -0.381 0.000 0.896 260 V CB 0.508 32.060 31.823 -0.452 0.000 1.025 260 V HN 0.259 nan 8.190 nan 0.000 0.475 261 P HA 0.071 nan 4.420 nan 0.000 0.264 261 P C -1.700 175.660 177.300 0.100 0.000 1.183 261 P CA -1.016 62.028 63.100 -0.095 0.000 0.763 261 P CB 0.190 31.785 31.700 -0.175 0.000 0.807 262 P HA -0.193 nan 4.420 nan 0.000 0.223 262 P C 0.889 178.215 177.300 0.043 0.000 1.144 262 P CA 1.280 64.365 63.100 -0.025 0.000 0.783 262 P CB -0.221 31.376 31.700 -0.173 0.000 0.771 263 A N 0.030 122.858 122.820 0.014 0.000 2.067 263 A HA 0.005 4.149 4.320 -0.294 0.000 0.219 263 A C 1.274 178.840 177.584 -0.029 0.000 1.158 263 A CA 0.429 52.454 52.037 -0.020 0.000 0.661 263 A CB -1.074 17.896 19.000 -0.051 0.000 0.801 263 A HN 0.080 nan 8.150 nan 0.000 0.452 264 V N 1.701 121.622 119.914 0.013 0.000 2.458 264 V HA -0.032 3.912 4.120 -0.294 0.000 0.287 264 V C 1.655 177.740 176.094 -0.015 0.000 1.009 264 V CA 0.926 63.205 62.300 -0.036 0.000 1.091 264 V CB 0.226 31.984 31.823 -0.108 0.000 0.960 264 V HN 0.576 nan 8.190 nan 0.000 0.476 265 T N 3.806 118.278 114.554 -0.137 0.000 2.778 265 T HA 0.030 4.204 4.350 -0.294 0.000 0.269 265 T C 0.791 175.376 174.700 -0.192 0.000 1.050 265 T CA 1.513 63.461 62.100 -0.253 0.000 1.137 265 T CB -0.072 68.525 68.868 -0.452 0.000 0.860 265 T HN 1.014 nan 8.240 nan 0.000 0.468 266 G N -0.742 107.950 108.800 -0.180 0.000 2.489 266 G HA2 0.477 4.261 3.960 -0.294 0.000 0.291 266 G HA3 0.477 4.261 3.960 -0.294 0.000 0.291 266 G C -2.058 172.661 174.900 -0.302 0.000 1.487 266 G CA -0.798 44.189 45.100 -0.189 0.000 0.795 266 G HN 0.072 nan 8.290 nan 0.000 0.513 267 V N 1.155 120.845 119.914 -0.375 0.000 2.409 267 V HA 0.645 4.589 4.120 -0.294 0.000 0.291 267 V C 0.267 176.011 176.094 -0.583 0.000 1.020 267 V CA -0.330 61.629 62.300 -0.568 0.000 0.848 267 V CB 1.475 32.802 31.823 -0.828 0.000 0.990 267 V HN 1.106 nan 8.190 nan 0.000 0.430 268 T N 1.850 116.110 114.554 -0.491 0.000 2.947 268 T HA 0.569 4.743 4.350 -0.294 0.000 0.337 268 T C -0.447 174.093 174.700 -0.267 0.000 1.139 268 T CA -0.401 61.475 62.100 -0.373 0.000 0.992 268 T CB -0.289 68.393 68.868 -0.310 0.000 1.043 268 T HN 0.138 nan 8.240 nan 0.000 0.498 269 F N 3.603 123.531 119.950 -0.037 0.000 2.572 269 F HA 0.318 4.667 4.527 -0.297 0.000 0.370 269 F C 0.767 176.697 175.800 0.217 0.000 1.103 269 F CA -1.214 56.836 58.000 0.084 0.000 1.286 269 F CB 0.193 39.284 39.000 0.151 0.000 1.105 269 F HN 0.546 nan 8.300 nan 0.000 0.583 270 L N 0.941 122.403 121.223 0.399 0.000 2.334 270 L HA 0.487 4.650 4.340 -0.294 0.000 0.277 270 L C 0.875 177.947 176.870 0.335 0.000 1.075 270 L CA -0.202 54.847 54.840 0.349 0.000 0.804 270 L CB 1.018 43.195 42.059 0.198 0.000 1.174 270 L HN 0.590 nan 8.230 nan 0.000 0.438 271 S N 1.176 117.010 115.700 0.222 0.000 2.527 271 S HA 0.117 4.410 4.470 -0.294 0.000 0.222 271 S C 1.291 175.892 174.600 0.001 0.000 0.985 271 S CA 0.078 58.242 58.200 -0.059 0.000 0.921 271 S CB -1.147 61.760 63.200 -0.487 0.000 0.772 271 S HN 1.527 nan 8.310 nan 0.000 0.529 272 G N 1.195 110.028 108.800 0.055 0.000 2.089 272 G HA2 0.138 3.922 3.960 -0.294 0.000 0.250 272 G HA3 0.138 3.922 3.960 -0.294 0.000 0.250 272 G C 1.091 176.040 174.900 0.082 0.000 0.772 272 G CA 0.233 45.368 45.100 0.058 0.000 1.141 272 G HN 1.743 nan 8.290 nan 0.000 0.356 273 G N 0.012 108.859 108.800 0.079 0.000 2.258 273 G HA2 -0.269 3.515 3.960 -0.294 0.000 0.233 273 G HA3 -0.269 3.515 3.960 -0.294 0.000 0.233 273 G C 0.610 175.550 174.900 0.066 0.000 1.006 273 G CA 0.697 45.874 45.100 0.128 0.000 0.620 273 G HN 1.034 nan 8.290 nan 0.000 0.511 274 Q N 1.282 121.103 119.800 0.036 0.000 2.474 274 Q HA 0.479 4.642 4.340 -0.294 0.000 0.256 274 Q C 1.079 177.041 176.000 -0.062 0.000 1.048 274 Q CA 0.461 56.257 55.803 -0.012 0.000 0.922 274 Q CB 0.751 29.461 28.738 -0.047 0.000 1.288 274 Q HN 0.731 nan 8.270 nan 0.000 0.484 275 S N 0.151 115.819 115.700 -0.053 0.000 2.632 275 S HA 0.066 4.360 4.470 -0.294 0.000 0.267 275 S C 0.660 175.204 174.600 -0.092 0.000 1.276 275 S CA -0.589 57.577 58.200 -0.056 0.000 0.998 275 S CB 0.988 64.171 63.200 -0.029 0.000 0.953 275 S HN 0.661 nan 8.310 nan 0.000 0.547 276 E N 0.462 120.614 120.200 -0.079 0.000 2.070 276 E HA -0.219 3.955 4.350 -0.294 0.000 0.197 276 E C 1.821 178.358 176.600 -0.106 0.000 1.004 276 E CA 1.592 57.930 56.400 -0.104 0.000 0.805 276 E CB -0.184 29.487 29.700 -0.049 0.000 0.744 276 E HN 0.797 nan 8.360 nan 0.000 0.451 277 E N 1.083 121.254 120.200 -0.048 0.000 2.072 277 E HA -0.198 3.975 4.350 -0.294 0.000 0.191 277 E C 1.840 178.425 176.600 -0.026 0.000 0.985 277 E CA 1.245 57.637 56.400 -0.012 0.000 0.801 277 E CB -0.026 29.694 29.700 0.035 0.000 0.750 277 E HN 0.248 nan 8.360 nan 0.000 0.452 278 E N -0.476 119.713 120.200 -0.019 0.000 2.038 278 E HA -0.233 3.940 4.350 -0.294 0.000 0.195 278 E C 1.954 178.530 176.600 -0.039 0.000 1.000 278 E CA 1.185 57.593 56.400 0.013 0.000 0.803 278 E CB -0.264 29.456 29.700 0.033 0.000 0.750 278 E HN 0.310 nan 8.360 nan 0.000 0.448 279 A N 0.375 123.121 122.820 -0.124 0.000 1.940 279 A HA -0.198 3.945 4.320 -0.294 0.000 0.219 279 A C 2.326 179.865 177.584 -0.076 0.000 1.176 279 A CA 2.007 53.931 52.037 -0.188 0.000 0.631 279 A CB -0.477 18.177 19.000 -0.576 0.000 0.814 279 A HN 0.267 nan 8.150 nan 0.000 0.446 280 S N -0.312 115.305 115.700 -0.138 0.000 2.371 280 S HA -0.024 4.270 4.470 -0.294 0.000 0.224 280 S C 1.800 176.303 174.600 -0.162 0.000 1.029 280 S CA 1.245 59.303 58.200 -0.237 0.000 0.978 280 S CB -0.422 62.451 63.200 -0.544 0.000 0.833 280 S HN 0.563 nan 8.310 nan 0.000 0.466 281 I N 2.282 122.802 120.570 -0.083 0.000 2.226 281 I HA -0.194 3.799 4.170 -0.294 0.000 0.245 281 I C 2.101 178.154 176.117 -0.106 0.000 1.100 281 I CA 0.909 62.154 61.300 -0.092 0.000 1.374 281 I CB -0.494 37.297 38.000 -0.349 0.000 1.057 281 I HN 0.246 nan 8.210 nan 0.000 0.413 282 N N 1.036 119.706 118.700 -0.050 0.000 2.106 282 N HA -0.143 4.421 4.740 -0.294 0.000 0.188 282 N C 1.995 177.486 175.510 -0.031 0.000 1.029 282 N CA 1.092 54.147 53.050 0.008 0.000 0.848 282 N CB -0.438 38.061 38.487 0.019 0.000 1.007 282 N HN 0.320 nan 8.380 nan 0.000 0.423 283 L N 1.100 122.316 121.223 -0.012 0.000 2.079 283 L HA -0.219 3.945 4.340 -0.294 0.000 0.210 283 L C 2.001 178.900 176.870 0.048 0.000 1.081 283 L CA 1.380 56.236 54.840 0.027 0.000 0.752 283 L CB -0.246 41.892 42.059 0.133 0.000 0.896 283 L HN 0.167 nan 8.230 nan 0.000 0.433 284 N N -0.170 118.553 118.700 0.039 0.000 2.142 284 N HA -0.150 4.413 4.740 -0.294 0.000 0.186 284 N C 1.778 177.325 175.510 0.062 0.000 1.023 284 N CA 1.547 54.640 53.050 0.072 0.000 0.852 284 N CB -0.085 38.476 38.487 0.123 0.000 0.998 284 N HN 0.370 nan 8.380 nan 0.000 0.424 285 A N 0.523 123.368 122.820 0.042 0.000 1.933 285 A HA -0.060 4.084 4.320 -0.294 0.000 0.218 285 A C 2.267 179.883 177.584 0.054 0.000 1.175 285 A CA 1.063 53.132 52.037 0.053 0.000 0.628 285 A CB -0.782 18.261 19.000 0.073 0.000 0.814 285 A HN 0.411 nan 8.150 nan 0.000 0.444 286 I N 0.107 120.698 120.570 0.035 0.000 2.208 286 I HA -0.256 3.737 4.170 -0.294 0.000 0.245 286 I C 1.741 177.923 176.117 0.110 0.000 1.097 286 I CA 1.190 62.521 61.300 0.052 0.000 1.363 286 I CB -0.385 37.605 38.000 -0.016 0.000 1.051 286 I HN 0.334 nan 8.210 nan 0.000 0.413 287 N N 0.731 119.498 118.700 0.111 0.000 2.515 287 N HA -0.067 4.497 4.740 -0.294 0.000 0.185 287 N C 1.156 176.717 175.510 0.085 0.000 1.109 287 N CA 0.723 53.842 53.050 0.115 0.000 0.903 287 N CB 0.174 38.729 38.487 0.114 0.000 0.969 287 N HN 0.411 nan 8.380 nan 0.000 0.450 288 K N 0.230 120.675 120.400 0.075 0.000 2.358 288 K HA 0.217 4.360 4.320 -0.294 0.000 0.200 288 K C 0.207 176.841 176.600 0.057 0.000 1.030 288 K CA -0.188 56.135 56.287 0.060 0.000 1.097 288 K CB 0.915 33.447 32.500 0.054 0.000 0.862 288 K HN -0.036 nan 8.250 nan 0.000 0.534 289 A N 4.086 126.947 122.820 0.068 0.000 2.524 289 A HA 0.096 4.240 4.320 -0.294 0.000 0.250 289 A C -1.743 175.874 177.584 0.054 0.000 1.078 289 A CA -0.770 51.307 52.037 0.066 0.000 0.761 289 A CB -0.242 18.808 19.000 0.083 0.000 1.012 289 A HN -0.012 nan 8.150 nan 0.000 0.500 290 P HA 0.174 nan 4.420 nan 0.000 0.246 290 P C -0.867 176.450 177.300 0.028 0.000 1.675 290 P CA 0.721 63.841 63.100 0.033 0.000 0.908 290 P CB -0.542 31.177 31.700 0.030 0.000 1.890 291 L N -0.463 120.778 121.223 0.030 0.000 2.465 291 L HA 0.421 4.584 4.340 -0.294 0.000 0.257 291 L C 0.061 176.928 176.870 -0.005 0.000 0.988 291 L CA -1.352 53.498 54.840 0.018 0.000 0.827 291 L CB 2.531 44.614 42.059 0.040 0.000 1.397 291 L HN -0.103 nan 8.230 nan 0.000 0.410 292 L N 2.078 123.276 121.223 -0.042 0.000 2.418 292 L HA 0.218 4.382 4.340 -0.294 0.000 0.274 292 L C -0.680 176.084 176.870 -0.176 0.000 1.135 292 L CA -0.139 54.643 54.840 -0.096 0.000 0.870 292 L CB 0.314 42.304 42.059 -0.115 0.000 1.154 292 L HN 0.503 nan 8.230 nan 0.000 0.462 293 K N 7.058 127.349 120.400 -0.182 0.000 2.334 293 K HA 0.332 4.475 4.320 -0.294 0.000 0.265 293 K C -1.701 174.608 176.600 -0.486 0.000 1.039 293 K CA -1.325 54.776 56.287 -0.310 0.000 0.920 293 K CB 1.086 33.605 32.500 0.032 0.000 1.160 293 K HN 0.378 nan 8.250 nan 0.000 0.451 294 P HA -0.013 nan 4.420 nan 0.000 0.249 294 P C -0.821 176.120 177.300 -0.598 0.000 1.229 294 P CA 0.251 62.871 63.100 -0.800 0.000 0.788 294 P CB 0.303 31.456 31.700 -0.912 0.000 1.072 295 W N -0.565 120.700 121.300 -0.059 0.000 2.975 295 W HA 0.700 5.184 4.660 -0.293 0.000 0.342 295 W C -0.632 175.839 176.519 -0.079 0.000 1.168 295 W CA -1.762 55.530 57.345 -0.089 0.000 1.141 295 W CB 0.853 30.239 29.460 -0.123 0.000 1.445 295 W HN -0.226 nan 8.180 nan 0.000 0.560 296 A N 1.962 124.888 122.820 0.177 0.000 2.511 296 A HA 0.406 4.549 4.320 -0.294 0.000 0.242 296 A C -0.825 176.802 177.584 0.071 0.000 1.069 296 A CA 0.045 52.128 52.037 0.076 0.000 0.763 296 A CB 0.165 19.148 19.000 -0.028 0.000 1.001 296 A HN 0.454 nan 8.150 nan 0.000 0.498 297 L N 3.102 124.389 121.223 0.106 0.000 2.366 297 L HA 0.527 4.690 4.340 -0.294 0.000 0.266 297 L C 0.569 177.528 176.870 0.148 0.000 1.010 297 L CA 0.559 55.484 54.840 0.141 0.000 0.879 297 L CB 0.844 43.095 42.059 0.321 0.000 1.228 297 L HN 0.983 nan 8.230 nan 0.000 0.439 298 T N 2.359 116.933 114.554 0.034 0.000 2.573 298 T HA 0.692 4.865 4.350 -0.294 0.000 0.259 298 T C -1.137 173.589 174.700 0.043 0.000 0.886 298 T CA -0.311 61.820 62.100 0.052 0.000 1.110 298 T CB 0.799 69.580 68.868 -0.145 0.000 1.421 298 T HN 0.102 nan 8.240 nan 0.000 0.523 299 F N 0.114 119.906 119.950 -0.263 0.000 2.561 299 F HA 0.846 5.185 4.527 -0.312 0.000 0.321 299 F C -0.066 175.468 175.800 -0.444 0.000 1.065 299 F CA -1.182 56.466 58.000 -0.586 0.000 0.934 299 F CB 1.817 40.035 39.000 -1.303 0.000 1.215 299 F HN 0.354 nan 8.300 nan 0.000 0.471 300 S N 2.178 117.705 115.700 -0.289 0.000 2.317 300 S HA 0.412 4.706 4.470 -0.294 0.000 0.144 300 S C -1.766 172.967 174.600 0.221 0.000 1.660 300 S CA -0.397 57.752 58.200 -0.086 0.000 1.273 300 S CB -0.678 62.484 63.200 -0.062 0.000 1.330 300 S HN 0.503 nan 8.310 nan 0.000 0.395 301 Y N 0.851 121.330 120.300 0.298 0.000 2.310 301 Y HA 0.645 5.015 4.550 -0.300 0.000 0.326 301 Y C 1.304 177.300 175.900 0.159 0.000 1.151 301 Y CA -0.546 57.688 58.100 0.222 0.000 1.195 301 Y CB 1.047 39.637 38.460 0.216 0.000 1.210 301 Y HN 0.457 nan 8.280 nan 0.000 0.483 302 G N 2.160 111.129 108.800 0.281 0.000 2.534 302 G HA2 0.017 3.801 3.960 -0.294 0.000 0.224 302 G HA3 0.017 3.801 3.960 -0.294 0.000 0.224 302 G C 1.135 176.115 174.900 0.133 0.000 1.822 302 G CA -0.232 44.967 45.100 0.165 0.000 0.805 302 G HN 0.492 nan 8.290 nan 0.000 0.649 303 R N 1.285 121.837 120.500 0.086 0.000 2.096 303 R HA 0.143 4.307 4.340 -0.294 0.000 0.235 303 R C 2.554 178.873 176.300 0.032 0.000 1.127 303 R CA 1.329 57.464 56.100 0.057 0.000 0.968 303 R CB -0.806 29.511 30.300 0.028 0.000 0.861 303 R HN 0.326 nan 8.270 nan 0.000 0.440 304 A N 0.053 122.853 122.820 -0.034 0.000 2.225 304 A HA -0.046 4.097 4.320 -0.294 0.000 0.215 304 A C 1.579 179.167 177.584 0.007 0.000 1.164 304 A CA 1.022 52.975 52.037 -0.138 0.000 0.710 304 A CB -0.095 18.563 19.000 -0.570 0.000 0.780 304 A HN 0.185 nan 8.150 nan 0.000 0.473 305 L N -2.370 118.933 121.223 0.134 0.000 2.717 305 L HA 0.205 4.369 4.340 -0.294 0.000 0.239 305 L C 1.921 178.929 176.870 0.230 0.000 1.086 305 L CA 1.140 56.110 54.840 0.217 0.000 0.897 305 L CB 0.003 42.263 42.059 0.335 0.000 1.214 305 L HN 0.404 nan 8.230 nan 0.000 0.508 306 Q N -1.473 118.422 119.800 0.158 0.000 2.317 306 Q HA 0.276 4.440 4.340 -0.294 0.000 0.220 306 Q C 2.033 178.128 176.000 0.158 0.000 0.873 306 Q CA 0.522 56.420 55.803 0.157 0.000 0.936 306 Q CB 0.442 29.279 28.738 0.164 0.000 1.105 306 Q HN 0.379 nan 8.270 nan 0.000 0.520 307 A N 1.228 124.114 122.820 0.110 0.000 1.852 307 A HA -0.280 3.863 4.320 -0.294 0.000 0.217 307 A C 2.223 179.864 177.584 0.096 0.000 1.215 307 A CA 2.287 54.374 52.037 0.083 0.000 0.641 307 A CB -0.940 18.086 19.000 0.043 0.000 0.838 307 A HN 0.275 nan 8.150 nan 0.000 0.450 308 S N -0.408 115.347 115.700 0.092 0.000 2.368 308 S HA -0.026 4.267 4.470 -0.294 0.000 0.225 308 S C 2.309 176.990 174.600 0.136 0.000 1.030 308 S CA 1.295 59.552 58.200 0.095 0.000 0.999 308 S CB -0.602 62.646 63.200 0.079 0.000 0.844 308 S HN 0.850 nan 8.310 nan 0.000 0.459 309 A N 1.481 124.402 122.820 0.168 0.000 1.865 309 A HA -0.109 4.034 4.320 -0.294 0.000 0.217 309 A C 2.144 179.899 177.584 0.284 0.000 1.191 309 A CA 1.635 53.798 52.037 0.211 0.000 0.623 309 A CB -0.913 18.208 19.000 0.202 0.000 0.826 309 A HN 0.418 nan 8.150 nan 0.000 0.444 310 L N -0.103 121.293 121.223 0.288 0.000 2.042 310 L HA -0.188 3.976 4.340 -0.294 0.000 0.210 310 L C 2.407 179.417 176.870 0.232 0.000 1.076 310 L CA 2.691 57.701 54.840 0.283 0.000 0.749 310 L CB -0.424 41.713 42.059 0.129 0.000 0.893 310 L HN 0.492 nan 8.230 nan 0.000 0.432 311 K N -0.897 119.593 120.400 0.149 0.000 2.057 311 K HA -0.123 4.021 4.320 -0.294 0.000 0.206 311 K C 1.855 178.521 176.600 0.110 0.000 1.050 311 K CA 1.210 57.552 56.287 0.092 0.000 0.935 311 K CB -0.198 32.341 32.500 0.064 0.000 0.715 311 K HN 0.430 nan 8.250 nan 0.000 0.439 312 A N -0.079 122.835 122.820 0.157 0.000 2.168 312 A HA -0.114 4.030 4.320 -0.294 0.000 0.215 312 A C 1.622 179.350 177.584 0.241 0.000 1.152 312 A CA 0.670 52.804 52.037 0.161 0.000 0.716 312 A CB -0.588 18.505 19.000 0.155 0.000 0.794 312 A HN 0.703 nan 8.150 nan 0.000 0.465 313 W N 0.090 121.439 121.300 0.081 0.000 2.525 313 W HA 0.239 4.746 4.660 -0.256 0.000 0.288 313 W C 1.599 178.159 176.519 0.068 0.000 1.200 313 W CA 1.164 58.574 57.345 0.108 0.000 1.349 313 W CB -0.454 29.102 29.460 0.159 0.000 1.102 313 W HN 0.543 nan 8.180 nan 0.000 0.558 314 G N 0.472 109.170 108.800 -0.170 0.000 2.230 314 G HA2 -0.196 3.588 3.960 -0.294 0.000 0.270 314 G HA3 -0.196 3.588 3.960 -0.294 0.000 0.270 314 G C 1.415 175.849 174.900 -0.776 0.000 0.987 314 G CA 1.546 46.418 45.100 -0.379 0.000 0.664 314 G HN 1.575 nan 8.290 nan 0.000 0.539 315 G N -1.707 106.053 108.800 -1.734 0.000 2.194 315 G HA2 -0.216 3.568 3.960 -0.294 0.000 0.236 315 G HA3 -0.216 3.568 3.960 -0.294 0.000 0.236 315 G C 0.344 174.797 174.900 -0.745 0.000 0.987 315 G CA 0.735 44.816 45.100 -1.697 0.000 0.635 315 G HN 1.044 nan 8.290 nan 0.000 0.520 316 K N 1.365 121.492 120.400 -0.455 0.000 2.276 316 K HA 0.374 4.518 4.320 -0.294 0.000 0.285 316 K C 1.176 177.868 176.600 0.154 0.000 1.062 316 K CA -0.545 55.682 56.287 -0.101 0.000 0.918 316 K CB 1.468 33.935 32.500 -0.055 0.000 1.055 316 K HN 0.200 nan 8.250 nan 0.000 0.477 317 K N 1.853 122.303 120.400 0.083 0.000 2.160 317 K HA -0.181 3.962 4.320 -0.294 0.000 0.206 317 K C 1.309 178.046 176.600 0.229 0.000 1.047 317 K CA 1.342 57.711 56.287 0.137 0.000 0.930 317 K CB 0.276 32.749 32.500 -0.045 0.000 0.720 317 K HN 0.609 nan 8.250 nan 0.000 0.450 318 E N 0.487 120.774 120.200 0.145 0.000 2.516 318 E HA -0.123 4.050 4.350 -0.294 0.000 0.199 318 E C 0.683 177.379 176.600 0.160 0.000 1.069 318 E CA 0.705 57.182 56.400 0.128 0.000 0.876 318 E CB -0.155 29.590 29.700 0.074 0.000 0.843 318 E HN 0.225 nan 8.360 nan 0.000 0.530 319 N N 0.568 119.410 118.700 0.237 0.000 2.236 319 N HA 0.040 4.604 4.740 -0.294 0.000 0.196 319 N C 1.562 177.251 175.510 0.298 0.000 1.114 319 N CA -0.101 53.100 53.050 0.253 0.000 0.859 319 N CB 0.264 38.912 38.487 0.268 0.000 0.982 319 N HN 0.113 nan 8.380 nan 0.000 0.493 320 L N 1.897 123.315 121.223 0.325 0.000 1.976 320 L HA -0.278 3.886 4.340 -0.294 0.000 0.223 320 L C 2.044 178.996 176.870 0.136 0.000 1.081 320 L CA 2.024 57.004 54.840 0.234 0.000 0.784 320 L CB -0.393 41.800 42.059 0.224 0.000 0.896 320 L HN -0.146 nan 8.230 nan 0.000 0.438 321 K N -0.222 120.252 120.400 0.124 0.000 2.001 321 K HA -0.117 4.027 4.320 -0.294 0.000 0.214 321 K C 2.123 178.780 176.600 0.095 0.000 1.050 321 K CA 1.903 58.244 56.287 0.091 0.000 0.934 321 K CB -1.137 31.411 32.500 0.081 0.000 0.718 321 K HN 0.547 nan 8.250 nan 0.000 0.443 322 A N 0.461 123.347 122.820 0.110 0.000 1.908 322 A HA -0.158 3.986 4.320 -0.294 0.000 0.218 322 A C 2.331 179.989 177.584 0.124 0.000 1.181 322 A CA 2.346 54.447 52.037 0.106 0.000 0.627 322 A CB -0.977 18.088 19.000 0.109 0.000 0.818 322 A HN 0.341 nan 8.150 nan 0.000 0.445 323 A N -0.870 122.046 122.820 0.159 0.000 1.898 323 A HA -0.192 3.952 4.320 -0.294 0.000 0.216 323 A C 2.116 179.779 177.584 0.132 0.000 1.181 323 A CA 1.568 53.711 52.037 0.175 0.000 0.620 323 A CB -0.576 18.566 19.000 0.237 0.000 0.819 323 A HN 0.645 nan 8.150 nan 0.000 0.442 324 Q N -1.097 118.760 119.800 0.095 0.000 2.170 324 Q HA -0.218 3.946 4.340 -0.294 0.000 0.203 324 Q C 2.022 178.096 176.000 0.122 0.000 0.976 324 Q CA 1.495 57.360 55.803 0.102 0.000 0.858 324 Q CB -0.125 28.648 28.738 0.058 0.000 0.907 324 Q HN 0.705 nan 8.270 nan 0.000 0.433 325 E N 0.933 121.186 120.200 0.089 0.000 2.110 325 E HA -0.188 3.986 4.350 -0.294 0.000 0.193 325 E C 1.700 178.336 176.600 0.060 0.000 0.988 325 E CA 1.047 57.484 56.400 0.061 0.000 0.804 325 E CB 0.129 29.862 29.700 0.055 0.000 0.745 325 E HN 0.214 nan 8.360 nan 0.000 0.458 326 E N -0.479 119.776 120.200 0.093 0.000 2.051 326 E HA -0.198 3.976 4.350 -0.294 0.000 0.192 326 E C 1.984 178.644 176.600 0.101 0.000 0.991 326 E CA 1.131 57.586 56.400 0.092 0.000 0.799 326 E CB -0.671 29.099 29.700 0.116 0.000 0.748 326 E HN 0.427 nan 8.360 nan 0.000 0.449 327 Y N 1.819 122.128 120.300 0.014 0.000 2.114 327 Y HA -0.209 4.198 4.550 -0.238 0.000 0.284 327 Y C 2.250 178.144 175.900 -0.010 0.000 1.143 327 Y CA 1.207 59.306 58.100 -0.003 0.000 1.135 327 Y CB -0.560 37.883 38.460 -0.028 0.000 0.980 327 Y HN -0.197 nan 8.280 nan 0.000 0.499 328 V N 0.724 120.479 119.914 -0.266 0.000 2.568 328 V HA -0.291 3.653 4.120 -0.294 0.000 0.253 328 V C 2.359 178.323 176.094 -0.216 0.000 1.072 328 V CA 2.236 64.337 62.300 -0.331 0.000 1.084 328 V CB -0.767 30.979 31.823 -0.127 0.000 0.676 328 V HN 0.268 nan 8.190 nan 0.000 0.469 329 K N -0.066 120.264 120.400 -0.116 0.000 2.025 329 K HA -0.108 4.035 4.320 -0.294 0.000 0.207 329 K C 2.392 178.935 176.600 -0.095 0.000 1.049 329 K CA 1.069 57.317 56.287 -0.065 0.000 0.933 329 K CB -0.090 32.404 32.500 -0.011 0.000 0.714 329 K HN 0.189 nan 8.250 nan 0.000 0.438 330 R N 0.082 120.513 120.500 -0.114 0.000 2.075 330 R HA 0.038 4.201 4.340 -0.294 0.000 0.232 330 R C 2.210 178.360 176.300 -0.251 0.000 1.126 330 R CA 1.357 57.371 56.100 -0.142 0.000 0.963 330 R CB -1.144 29.118 30.300 -0.064 0.000 0.858 330 R HN 0.297 nan 8.270 nan 0.000 0.435 331 A N 1.206 123.830 122.820 -0.326 0.000 1.902 331 A HA -0.087 4.056 4.320 -0.294 0.000 0.217 331 A C 2.362 179.791 177.584 -0.259 0.000 1.181 331 A CA 1.150 52.977 52.037 -0.351 0.000 0.623 331 A CB -0.558 18.134 19.000 -0.513 0.000 0.818 331 A HN 0.192 nan 8.150 nan 0.000 0.443 332 L N -0.976 120.128 121.223 -0.199 0.000 2.093 332 L HA -0.153 4.010 4.340 -0.294 0.000 0.208 332 L C 3.112 179.924 176.870 -0.096 0.000 1.085 332 L CA 0.926 55.701 54.840 -0.108 0.000 0.755 332 L CB -0.611 41.408 42.059 -0.066 0.000 0.904 332 L HN 0.441 nan 8.230 nan 0.000 0.435 333 A N 0.445 123.185 122.820 -0.134 0.000 1.877 333 A HA -0.217 3.927 4.320 -0.294 0.000 0.216 333 A C 2.065 179.388 177.584 -0.434 0.000 1.186 333 A CA 1.914 53.831 52.037 -0.200 0.000 0.620 333 A CB -0.596 18.233 19.000 -0.285 0.000 0.822 333 A HN 0.442 nan 8.150 nan 0.000 0.443 334 N N -0.170 118.234 118.700 -0.494 0.000 2.244 334 N HA -0.111 4.452 4.740 -0.294 0.000 0.183 334 N C 1.984 177.279 175.510 -0.358 0.000 1.016 334 N CA 1.341 54.019 53.050 -0.620 0.000 0.866 334 N CB -0.302 37.459 38.487 -1.209 0.000 0.980 334 N HN 0.506 nan 8.380 nan 0.000 0.430 335 S N 0.909 116.498 115.700 -0.186 0.000 2.382 335 S HA 0.024 4.318 4.470 -0.294 0.000 0.228 335 S C 1.997 176.629 174.600 0.053 0.000 1.027 335 S CA 0.581 58.822 58.200 0.068 0.000 0.991 335 S CB -0.073 63.160 63.200 0.055 0.000 0.823 335 S HN 0.218 nan 8.310 nan 0.000 0.469 336 L N 0.793 122.026 121.223 0.017 0.000 2.109 336 L HA 0.048 4.212 4.340 -0.294 0.000 0.207 336 L C 2.927 179.849 176.870 0.087 0.000 1.086 336 L CA 1.016 55.903 54.840 0.079 0.000 0.760 336 L CB -0.622 41.535 42.059 0.164 0.000 0.910 336 L HN 0.408 nan 8.230 nan 0.000 0.437 337 A N 0.115 122.941 122.820 0.010 0.000 1.972 337 A HA -0.121 4.022 4.320 -0.294 0.000 0.219 337 A C 2.415 180.048 177.584 0.082 0.000 1.169 337 A CA 1.474 53.527 52.037 0.026 0.000 0.635 337 A CB -0.558 18.373 19.000 -0.115 0.000 0.810 337 A HN 0.380 nan 8.150 nan 0.000 0.446 338 A N -0.856 122.028 122.820 0.107 0.000 2.216 338 A HA -0.066 4.078 4.320 -0.294 0.000 0.214 338 A C 1.744 179.393 177.584 0.108 0.000 1.160 338 A CA 1.311 53.435 52.037 0.146 0.000 0.725 338 A CB -0.310 18.806 19.000 0.193 0.000 0.784 338 A HN 0.697 nan 8.150 nan 0.000 0.472 339 Q N -1.898 117.957 119.800 0.092 0.000 2.189 339 Q HA 0.331 4.494 4.340 -0.294 0.000 0.223 339 Q C 0.848 176.893 176.000 0.075 0.000 0.828 339 Q CA 0.172 56.021 55.803 0.076 0.000 0.967 339 Q CB 0.605 29.382 28.738 0.064 0.000 1.139 339 Q HN 0.735 nan 8.270 nan 0.000 0.497 340 G N 2.385 111.237 108.800 0.087 0.000 2.198 340 G HA2 -0.315 3.469 3.960 -0.294 0.000 0.260 340 G HA3 -0.315 3.469 3.960 -0.294 0.000 0.260 340 G C 0.424 175.373 174.900 0.080 0.000 1.025 340 G CA 0.630 45.781 45.100 0.084 0.000 0.769 340 G HN 0.306 nan 8.290 nan 0.000 0.507 341 K N -0.862 119.594 120.400 0.094 0.000 2.455 341 K HA 0.218 4.361 4.320 -0.294 0.000 0.206 341 K C 0.138 176.804 176.600 0.110 0.000 1.027 341 K CA -0.666 55.668 56.287 0.078 0.000 1.113 341 K CB 0.755 33.292 32.500 0.061 0.000 0.850 341 K HN 0.357 nan 8.250 nan 0.000 0.503 342 Y N 2.695 122.990 120.300 -0.009 0.000 2.393 342 Y HA 0.026 4.402 4.550 -0.290 0.000 0.338 342 Y C -0.033 175.850 175.900 -0.028 0.000 1.029 342 Y CA -0.341 57.746 58.100 -0.023 0.000 1.239 342 Y CB 0.609 39.049 38.460 -0.032 0.000 1.170 342 Y HN -0.009 nan 8.280 nan 0.000 0.515 343 T N 6.377 120.612 114.554 -0.532 0.000 3.060 343 T HA 0.475 4.649 4.350 -0.294 0.000 0.367 343 T C -2.082 172.203 174.700 -0.692 0.000 1.229 343 T CA -1.666 60.163 62.100 -0.452 0.000 1.104 343 T CB 0.406 69.141 68.868 -0.222 0.000 1.083 343 T HN 0.412 nan 8.240 nan 0.000 0.524 344 P HA 0.000 nan 4.420 nan 0.000 0.216 344 P CA 0.000 62.772 63.100 -0.548 0.000 0.800 344 P CB 0.000 31.555 31.700 -0.242 0.000 0.726