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 2qb5_1_B DATA FIRST_RESID -4 DATA SEQUENCE HHHHHMQTFL KGKRVGYWLS EKKIKKLNFQ AFAELCRKRG MEVVQLNLSR DATA SEQUENCE PIEEQGPLDV IIHKLTDVIL EADQNDSQSL ELVHRFQEYI DAHPETIVLD DATA SEQUENCE PLPAIRTLLD RSKSYELIRK IEAYMEDDRI CSPPFMELTS LCXXXTMRLL DATA SEQUENCE EKNGLTFPFI CKTRVAHGTN SHEMAIVFNQ EGLNAIQPPC VVQNFINHNA DATA SEQUENCE VLYKVFVVGE SYTVVQRPSL KNFSAGTSDR ESIFFNSHNV SKPXSSSVLT DATA SEQUENCE ELDKIEGVFE RPSDEVIREL SRALRQALGV SLFGIDIIIN NQTGQHAVID DATA SEQUENCE INAFPGYEGV SEFFTDLLNH IATVLQGQST AMAATGDVAL 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 0.000 175.074 175.328 -0.423 0.000 0.993 -4 H CA 0.000 55.899 56.048 -0.248 0.000 1.023 -4 H CB 0.000 29.685 29.762 -0.128 0.000 1.292 -3 H N 1.038 120.055 119.070 -0.088 0.000 2.592 -3 H HA 0.107 4.663 4.556 0.000 0.000 0.265 -3 H C 0.141 175.124 175.328 -0.575 0.000 0.955 -3 H CA 0.416 56.309 56.048 -0.257 0.000 1.175 -3 H CB 0.765 30.389 29.762 -0.230 0.000 1.433 -3 H HN 0.541 nan 8.280 nan 0.000 0.537 -2 H N 0.798 119.670 119.070 -0.330 0.000 2.458 -2 H HA 0.288 4.844 4.556 -0.000 0.000 0.330 -2 H C 0.125 175.008 175.328 -0.741 0.000 1.111 -2 H CA -0.144 55.672 56.048 -0.387 0.000 1.245 -2 H CB 1.496 31.158 29.762 -0.168 0.000 1.456 -2 H HN 0.273 nan 8.280 nan 0.000 0.488 -1 H N 1.313 120.251 119.070 -0.220 0.000 2.864 -1 H HA 0.330 4.886 4.556 0.000 0.000 0.354 -1 H C -0.481 174.501 175.328 -0.577 0.000 1.208 -1 H CA -0.629 55.254 56.048 -0.275 0.000 1.191 -1 H CB 1.842 31.555 29.762 -0.081 0.000 1.889 -1 H HN 0.704 nan 8.280 nan 0.000 0.574 0 H N 0.698 119.883 119.070 0.191 0.000 3.240 0 H HA 0.298 4.854 4.556 -0.000 0.000 0.326 0 H C -0.479 174.911 175.328 0.103 0.000 1.015 0 H CA -0.433 55.688 56.048 0.121 0.000 1.504 0 H CB 0.958 30.767 29.762 0.078 0.000 1.754 0 H HN 0.254 nan 8.280 nan 0.000 0.505 1 M N 2.401 122.111 119.600 0.183 0.000 2.134 1 M HA 0.382 4.862 4.480 0.000 0.000 0.310 1 M C -0.145 176.278 176.300 0.206 0.000 0.966 1 M CA -0.549 54.845 55.300 0.157 0.000 0.922 1 M CB 2.463 35.128 32.600 0.109 0.000 1.537 1 M HN 0.675 nan 8.290 nan 0.000 0.424 2 Q N -0.577 119.353 119.800 0.217 0.000 2.774 2 Q HA -0.151 4.189 4.340 0.000 0.000 0.158 2 Q C 1.187 177.248 176.000 0.101 0.000 0.572 2 Q CA 1.717 57.604 55.803 0.140 0.000 1.234 2 Q CB -1.014 27.795 28.738 0.117 0.000 0.906 2 Q HN 1.050 nan 8.270 nan 0.000 1.125 3 T N -2.205 112.408 114.554 0.097 0.000 2.937 3 T HA 0.024 4.374 4.350 0.000 0.000 0.260 3 T C 1.393 176.103 174.700 0.017 0.000 1.051 3 T CA 1.025 63.134 62.100 0.016 0.000 1.141 3 T CB -0.441 68.393 68.868 -0.057 0.000 0.879 3 T HN 0.200 nan 8.240 nan 0.000 0.459 4 F N 1.471 121.426 119.950 0.008 0.000 2.354 4 F HA 0.035 4.562 4.527 0.000 0.000 0.300 4 F C 1.900 177.701 175.800 0.001 0.000 1.052 4 F CA 0.908 58.912 58.000 0.006 0.000 1.425 4 F CB -0.403 38.603 39.000 0.010 0.000 1.095 4 F HN 0.224 nan 8.300 nan 0.000 0.560 5 L N -0.895 120.412 121.223 0.140 0.000 2.270 5 L HA -0.061 4.279 4.340 0.000 0.000 0.210 5 L C 0.955 177.847 176.870 0.037 0.000 1.104 5 L CA 0.477 55.364 54.840 0.077 0.000 0.804 5 L CB -0.384 41.696 42.059 0.035 0.000 0.937 5 L HN -0.154 nan 8.230 nan 0.000 0.450 6 K N 0.806 121.217 120.400 0.017 0.000 2.412 6 K HA 0.207 4.527 4.320 0.000 0.000 0.284 6 K C 1.006 177.608 176.600 0.003 0.000 1.046 6 K CA 0.707 56.992 56.287 -0.005 0.000 0.999 6 K CB 0.427 32.914 32.500 -0.022 0.000 0.941 6 K HN 0.252 nan 8.250 nan 0.000 0.474 7 G N 2.204 111.005 108.800 0.003 0.000 2.195 7 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 7 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 7 G C -0.037 174.877 174.900 0.023 0.000 0.984 7 G CA -0.080 45.026 45.100 0.009 0.000 0.633 7 G HN 0.438 nan 8.290 nan 0.000 0.525 8 K N 0.875 121.294 120.400 0.032 0.000 2.154 8 K HA 0.669 4.989 4.320 0.000 0.000 0.264 8 K C 0.736 177.363 176.600 0.045 0.000 1.008 8 K CA -0.224 56.091 56.287 0.047 0.000 0.937 8 K CB 0.429 32.966 32.500 0.062 0.000 1.002 8 K HN 0.385 nan 8.250 nan 0.000 0.469 9 R N 1.301 121.835 120.500 0.058 0.000 2.393 9 R HA 0.434 4.775 4.340 0.000 0.000 0.315 9 R C -0.989 175.368 176.300 0.095 0.000 0.952 9 R CA -0.934 55.205 56.100 0.065 0.000 0.842 9 R CB 1.367 31.700 30.300 0.055 0.000 1.163 9 R HN 0.175 nan 8.270 nan 0.000 0.450 10 V N 2.324 122.311 119.914 0.122 0.000 2.370 10 V HA 0.471 4.591 4.120 0.000 0.000 0.283 10 V C 0.559 176.796 176.094 0.237 0.000 1.023 10 V CA -0.635 61.778 62.300 0.188 0.000 0.857 10 V CB 1.694 33.647 31.823 0.217 0.000 0.985 10 V HN 0.947 nan 8.190 nan 0.000 0.443 11 G N 3.908 112.851 108.800 0.239 0.000 2.389 11 G HA2 0.683 4.643 3.960 0.000 0.000 0.328 11 G HA3 0.683 4.643 3.960 0.000 0.000 0.328 11 G C -1.294 173.830 174.900 0.374 0.000 1.133 11 G CA -0.426 44.810 45.100 0.227 0.000 0.891 11 G HN 0.828 nan 8.290 nan 0.000 0.485 12 Y N -1.336 119.106 120.300 0.237 0.000 2.553 12 Y HA 0.743 5.293 4.550 -0.000 0.000 0.347 12 Y C -1.663 174.377 175.900 0.234 0.000 1.019 12 Y CA -2.773 55.476 58.100 0.249 0.000 1.032 12 Y CB 1.762 40.361 38.460 0.232 0.000 1.284 12 Y HN 0.581 nan 8.280 nan 0.000 0.466 13 W N 6.015 127.401 121.300 0.143 0.000 2.687 13 W HA 0.794 5.454 4.660 0.000 0.000 0.328 13 W C -2.538 173.997 176.519 0.025 0.000 1.012 13 W CA -0.683 56.665 57.345 0.006 0.000 1.262 13 W CB 1.371 30.813 29.460 -0.031 0.000 1.331 13 W HN 0.695 nan 8.180 nan 0.000 0.433 14 L N 5.002 126.004 121.223 -0.368 0.000 2.424 14 L HA 0.483 4.823 4.340 0.000 0.000 0.258 14 L C 0.504 176.930 176.870 -0.740 0.000 0.995 14 L CA -1.155 53.450 54.840 -0.393 0.000 0.821 14 L CB 2.369 44.202 42.059 -0.377 0.000 1.383 14 L HN 0.464 nan 8.230 nan 0.000 0.410 15 S N -0.198 115.209 115.700 -0.488 0.000 2.579 15 S HA 0.113 4.583 4.470 0.000 0.000 0.275 15 S C 0.828 175.267 174.600 -0.267 0.000 1.345 15 S CA -0.487 57.483 58.200 -0.383 0.000 1.031 15 S CB 1.050 64.182 63.200 -0.114 0.000 0.892 15 S HN 0.648 nan 8.310 nan 0.000 0.529 16 E N 1.633 121.713 120.200 -0.201 0.000 2.097 16 E HA -0.213 4.137 4.350 0.000 0.000 0.196 16 E C 1.847 178.402 176.600 -0.075 0.000 1.000 16 E CA 1.546 57.876 56.400 -0.116 0.000 0.804 16 E CB -0.388 29.265 29.700 -0.078 0.000 0.740 16 E HN 0.880 nan 8.360 nan 0.000 0.454 17 K N 1.289 121.650 120.400 -0.065 0.000 2.063 17 K HA -0.202 4.118 4.320 0.000 0.000 0.208 17 K C 2.185 178.751 176.600 -0.057 0.000 1.048 17 K CA 1.736 57.998 56.287 -0.042 0.000 0.928 17 K CB -0.028 32.458 32.500 -0.023 0.000 0.713 17 K HN -0.085 nan 8.250 nan 0.000 0.442 18 K N 0.448 120.789 120.400 -0.097 0.000 2.116 18 K HA -0.007 4.313 4.320 0.000 0.000 0.203 18 K C 2.093 178.630 176.600 -0.104 0.000 1.052 18 K CA 0.914 57.120 56.287 -0.135 0.000 0.952 18 K CB -0.011 32.346 32.500 -0.239 0.000 0.729 18 K HN 0.148 nan 8.250 nan 0.000 0.446 19 I N 1.360 121.872 120.570 -0.097 0.000 2.163 19 I HA -0.339 3.831 4.170 0.000 0.000 0.243 19 I C 2.565 178.727 176.117 0.075 0.000 1.085 19 I CA 1.381 62.688 61.300 0.012 0.000 1.347 19 I CB -0.224 37.790 38.000 0.024 0.000 1.044 19 I HN 0.218 nan 8.210 nan 0.000 0.408 20 K N 1.229 121.646 120.400 0.028 0.000 2.002 20 K HA -0.209 4.111 4.320 0.000 0.000 0.209 20 K C 2.179 178.799 176.600 0.033 0.000 1.048 20 K CA 1.492 57.800 56.287 0.035 0.000 0.930 20 K CB -0.009 32.498 32.500 0.011 0.000 0.714 20 K HN 0.193 nan 8.250 nan 0.000 0.438 21 K N 0.193 120.594 120.400 0.002 0.000 2.074 21 K HA -0.157 4.163 4.320 0.000 0.000 0.209 21 K C 1.794 178.387 176.600 -0.012 0.000 1.048 21 K CA 1.103 57.378 56.287 -0.021 0.000 0.926 21 K CB -0.070 32.400 32.500 -0.049 0.000 0.713 21 K HN 0.103 nan 8.250 nan 0.000 0.444 22 L N 0.995 122.245 121.223 0.044 0.000 2.591 22 L HA 0.034 4.374 4.340 0.000 0.000 0.228 22 L C 0.383 177.428 176.870 0.291 0.000 1.133 22 L CA 0.660 55.575 54.840 0.125 0.000 0.880 22 L CB -1.456 40.774 42.059 0.285 0.000 1.033 22 L HN 0.321 nan 8.230 nan 0.000 0.450 23 N N -0.909 117.923 118.700 0.219 0.000 2.705 23 N HA -0.328 4.412 4.740 0.000 0.000 0.255 23 N C 1.039 176.762 175.510 0.355 0.000 1.008 23 N CA 0.000 53.206 53.050 0.259 0.000 0.742 23 N CB -0.757 37.875 38.487 0.241 0.000 0.906 23 N HN 0.216 nan 8.380 nan 0.000 0.541 24 F N 0.688 120.718 119.950 0.133 0.000 2.365 24 F HA -0.097 4.430 4.527 -0.000 0.000 0.300 24 F C 2.308 178.080 175.800 -0.046 0.000 1.090 24 F CA 1.445 59.469 58.000 0.040 0.000 1.408 24 F CB 0.067 39.017 39.000 -0.084 0.000 1.060 24 F HN 0.368 nan 8.300 nan 0.000 0.534 25 Q N -0.197 119.656 119.800 0.089 0.000 2.112 25 Q HA -0.263 4.077 4.340 0.000 0.000 0.206 25 Q C 2.490 178.428 176.000 -0.103 0.000 0.987 25 Q CA 1.923 57.735 55.803 0.014 0.000 0.858 25 Q CB -0.554 28.223 28.738 0.064 0.000 0.905 25 Q HN 0.496 nan 8.270 nan 0.000 0.420 26 A N 0.143 122.922 122.820 -0.068 0.000 1.933 26 A HA -0.192 4.128 4.320 0.000 0.000 0.218 26 A C 1.851 179.130 177.584 -0.508 0.000 1.175 26 A CA 1.152 53.128 52.037 -0.102 0.000 0.628 26 A CB -0.702 18.452 19.000 0.257 0.000 0.814 26 A HN 0.460 nan 8.150 nan 0.000 0.444 27 F N 0.838 120.093 119.950 -1.159 0.000 2.146 27 F HA 0.014 4.541 4.527 0.000 0.000 0.298 27 F C 2.514 177.799 175.800 -0.857 0.000 1.096 27 F CA 0.972 58.098 58.000 -1.456 0.000 1.275 27 F CB -0.391 37.489 39.000 -1.867 0.000 1.008 27 F HN 0.246 nan 8.300 nan 0.000 0.480 28 A N -0.074 122.356 122.820 -0.650 0.000 1.908 28 A HA -0.266 4.054 4.320 0.000 0.000 0.218 28 A C 2.062 179.437 177.584 -0.348 0.000 1.181 28 A CA 1.966 53.765 52.037 -0.397 0.000 0.627 28 A CB -0.958 17.958 19.000 -0.141 0.000 0.818 28 A HN 0.460 nan 8.150 nan 0.000 0.445 29 E N 0.083 120.100 120.200 -0.306 0.000 2.110 29 E HA -0.145 4.205 4.350 0.000 0.000 0.193 29 E C 1.828 178.257 176.600 -0.285 0.000 0.988 29 E CA 1.125 57.390 56.400 -0.225 0.000 0.804 29 E CB -0.415 29.199 29.700 -0.143 0.000 0.745 29 E HN 0.543 nan 8.360 nan 0.000 0.458 30 L N -0.247 120.715 121.223 -0.434 0.000 2.017 30 L HA -0.221 4.119 4.340 0.000 0.000 0.208 30 L C 2.176 178.781 176.870 -0.443 0.000 1.073 30 L CA 1.674 56.257 54.840 -0.429 0.000 0.745 30 L CB -0.467 41.259 42.059 -0.554 0.000 0.894 30 L HN 0.361 nan 8.230 nan 0.000 0.432 31 C N -0.219 118.709 119.300 -0.621 0.000 2.398 31 C HA -0.194 4.266 4.460 0.000 0.000 0.276 31 C C 2.807 177.653 174.990 -0.240 0.000 1.222 31 C CA 0.814 59.565 59.018 -0.444 0.000 1.746 31 C CB -1.167 26.297 27.740 -0.460 0.000 2.039 31 C HN 0.487 nan 8.230 nan 0.000 0.470 32 R N 0.841 121.216 120.500 -0.208 0.000 2.083 32 R HA -0.140 4.200 4.340 0.000 0.000 0.237 32 R C 2.309 178.545 176.300 -0.107 0.000 1.137 32 R CA 1.355 57.381 56.100 -0.123 0.000 0.951 32 R CB -0.318 29.923 30.300 -0.099 0.000 0.851 32 R HN 0.600 nan 8.270 nan 0.000 0.434 33 K N 0.077 120.401 120.400 -0.127 0.000 2.127 33 K HA -0.150 4.170 4.320 0.000 0.000 0.208 33 K C 1.782 178.329 176.600 -0.089 0.000 1.047 33 K CA 1.173 57.400 56.287 -0.101 0.000 0.927 33 K CB -0.039 32.395 32.500 -0.109 0.000 0.716 33 K HN 0.074 nan 8.250 nan 0.000 0.450 34 R N -0.511 119.922 120.500 -0.111 0.000 2.320 34 R HA 0.034 4.375 4.340 0.000 0.000 0.211 34 R C 1.001 177.265 176.300 -0.060 0.000 0.931 34 R CA 0.753 56.803 56.100 -0.084 0.000 1.071 34 R CB 0.505 30.745 30.300 -0.100 0.000 1.025 34 R HN 0.504 nan 8.270 nan 0.000 0.495 35 G N 0.815 109.579 108.800 -0.060 0.000 2.144 35 G HA2 -0.240 3.720 3.960 0.000 0.000 0.218 35 G HA3 -0.240 3.720 3.960 0.000 0.000 0.218 35 G C 0.195 175.076 174.900 -0.033 0.000 0.988 35 G CA -0.071 45.005 45.100 -0.040 0.000 0.659 35 G HN 0.178 nan 8.290 nan 0.000 0.522 36 M N 0.278 119.850 119.600 -0.047 0.000 2.359 36 M HA 0.538 5.018 4.480 0.000 0.000 0.322 36 M C 0.352 176.639 176.300 -0.021 0.000 1.166 36 M CA -0.232 55.050 55.300 -0.030 0.000 1.067 36 M CB 1.019 33.591 32.600 -0.046 0.000 1.523 36 M HN 0.163 nan 8.290 nan 0.000 0.467 37 E N 0.651 120.854 120.200 0.005 0.000 2.214 37 E HA 0.592 4.942 4.350 0.000 0.000 0.274 37 E C -1.343 175.285 176.600 0.046 0.000 0.977 37 E CA -0.748 55.663 56.400 0.018 0.000 0.827 37 E CB 2.296 32.010 29.700 0.024 0.000 1.130 37 E HN 0.317 nan 8.360 nan 0.000 0.394 38 V N 2.140 122.093 119.914 0.066 0.000 2.735 38 V HA 0.467 4.587 4.120 0.000 0.000 0.310 38 V C -0.645 175.535 176.094 0.143 0.000 1.061 38 V CA -0.888 61.496 62.300 0.141 0.000 0.913 38 V CB 1.816 33.731 31.823 0.154 0.000 1.005 38 V HN 0.527 nan 8.190 nan 0.000 0.428 39 V N 1.637 121.646 119.914 0.159 0.000 2.686 39 V HA 0.622 4.742 4.120 0.000 0.000 0.306 39 V C -0.682 175.348 176.094 -0.107 0.000 1.065 39 V CA -0.713 61.615 62.300 0.047 0.000 0.894 39 V CB 1.673 33.501 31.823 0.009 0.000 1.004 39 V HN 0.950 nan 8.190 nan 0.000 0.424 40 Q N 3.748 123.382 119.800 -0.277 0.000 2.314 40 Q HA 0.549 4.889 4.340 0.000 0.000 0.257 40 Q C -0.963 174.831 176.000 -0.343 0.000 0.975 40 Q CA -0.520 54.848 55.803 -0.725 0.000 0.933 40 Q CB 1.201 29.618 28.738 -0.535 0.000 1.195 40 Q HN 0.873 nan 8.270 nan 0.000 0.426 41 L N 4.213 125.276 121.223 -0.266 0.000 2.380 41 L HA 0.198 4.538 4.340 0.000 0.000 0.273 41 L C 0.305 177.215 176.870 0.068 0.000 1.138 41 L CA 0.020 54.845 54.840 -0.025 0.000 0.832 41 L CB 0.601 42.733 42.059 0.120 0.000 1.124 41 L HN 0.692 nan 8.230 nan 0.000 0.454 42 N N 3.181 121.916 118.700 0.058 0.000 2.485 42 N HA 0.255 4.995 4.740 0.000 0.000 0.243 42 N C 0.598 176.180 175.510 0.120 0.000 0.987 42 N CA -0.491 52.618 53.050 0.097 0.000 0.940 42 N CB 0.716 39.223 38.487 0.034 0.000 1.122 42 N HN 0.628 nan 8.380 nan 0.000 0.509 43 L N 2.266 123.607 121.223 0.196 0.000 2.599 43 L HA 0.032 4.372 4.340 0.000 0.000 0.230 43 L C 1.689 178.592 176.870 0.055 0.000 1.141 43 L CA 0.198 55.088 54.840 0.083 0.000 0.877 43 L CB -0.090 41.932 42.059 -0.062 0.000 1.009 43 L HN 0.589 nan 8.230 nan 0.000 0.447 44 S N -1.421 114.324 115.700 0.074 0.000 2.575 44 S HA 0.143 4.613 4.470 0.000 0.000 0.215 44 S C 0.843 175.467 174.600 0.040 0.000 0.966 44 S CA -0.344 57.887 58.200 0.052 0.000 0.911 44 S CB 0.185 63.420 63.200 0.057 0.000 0.780 44 S HN 0.305 nan 8.310 nan 0.000 0.514 45 R N 1.494 122.015 120.500 0.035 0.000 2.778 45 R HA 0.514 4.854 4.340 0.000 0.000 0.277 45 R C -3.062 173.245 176.300 0.012 0.000 0.977 45 R CA -2.576 53.537 56.100 0.022 0.000 0.950 45 R CB 0.766 31.075 30.300 0.015 0.000 1.165 45 R HN 0.052 nan 8.270 nan 0.000 0.474 46 P HA -0.081 nan 4.420 nan 0.000 0.261 46 P C 0.154 177.436 177.300 -0.030 0.000 1.165 46 P CA 0.735 63.840 63.100 0.010 0.000 0.759 46 P CB 0.400 32.113 31.700 0.022 0.000 0.772 47 I N 2.084 122.609 120.570 -0.075 0.000 2.406 47 I HA -0.132 4.038 4.170 0.000 0.000 0.249 47 I C 2.247 178.215 176.117 -0.249 0.000 1.122 47 I CA 0.932 62.077 61.300 -0.258 0.000 1.431 47 I CB -0.443 37.229 38.000 -0.546 0.000 1.087 47 I HN 0.396 nan 8.210 nan 0.000 0.424 48 E N 1.408 121.603 120.200 -0.008 0.000 2.114 48 E HA -0.267 4.083 4.350 0.000 0.000 0.199 48 E C 1.951 178.573 176.600 0.035 0.000 1.008 48 E CA 1.574 58.056 56.400 0.136 0.000 0.810 48 E CB -0.086 29.745 29.700 0.218 0.000 0.739 48 E HN 0.583 nan 8.360 nan 0.000 0.456 49 E N 0.021 120.226 120.200 0.009 0.000 2.204 49 E HA -0.187 4.163 4.350 0.000 0.000 0.194 49 E C 1.971 178.559 176.600 -0.020 0.000 0.989 49 E CA 0.657 57.059 56.400 0.002 0.000 0.824 49 E CB -0.101 29.602 29.700 0.005 0.000 0.756 49 E HN 0.389 nan 8.360 nan 0.000 0.477 50 Q N 0.517 120.282 119.800 -0.058 0.000 2.398 50 Q HA 0.072 4.412 4.340 0.000 0.000 0.204 50 Q C 1.225 177.185 176.000 -0.065 0.000 0.932 50 Q CA 0.368 56.131 55.803 -0.065 0.000 0.916 50 Q CB 0.393 29.076 28.738 -0.092 0.000 1.024 50 Q HN 0.109 nan 8.270 nan 0.000 0.504 51 G N 2.050 110.805 108.800 -0.075 0.000 2.516 51 G HA2 0.268 4.228 3.960 0.000 0.000 0.276 51 G HA3 0.268 4.228 3.960 0.000 0.000 0.276 51 G C -2.239 172.661 174.900 -0.001 0.000 1.390 51 G CA -0.885 44.192 45.100 -0.038 0.000 1.050 51 G HN -0.003 nan 8.290 nan 0.000 0.519 52 P HA 0.400 nan 4.420 nan 0.000 0.274 52 P C -1.213 176.106 177.300 0.032 0.000 1.246 52 P CA -0.366 62.745 63.100 0.019 0.000 0.795 52 P CB 1.202 32.919 31.700 0.028 0.000 1.006 53 L N 2.123 123.379 121.223 0.055 0.000 2.439 53 L HA 0.242 4.582 4.340 0.000 0.000 0.270 53 L C 0.886 177.811 176.870 0.092 0.000 0.972 53 L CA 0.134 55.023 54.840 0.080 0.000 0.836 53 L CB 1.291 43.407 42.059 0.096 0.000 1.255 53 L HN 0.295 nan 8.230 nan 0.000 0.404 54 D N 1.376 121.828 120.400 0.088 0.000 2.213 54 D HA 0.092 4.732 4.640 0.000 0.000 0.205 54 D C 0.207 176.566 176.300 0.099 0.000 0.961 54 D CA 1.152 55.203 54.000 0.085 0.000 0.853 54 D CB 1.238 42.084 40.800 0.076 0.000 0.967 54 D HN 0.193 nan 8.370 nan 0.000 0.496 55 V N 1.220 121.208 119.914 0.125 0.000 2.841 55 V HA 0.400 4.520 4.120 0.000 0.000 0.310 55 V C -0.457 175.761 176.094 0.205 0.000 1.090 55 V CA -0.778 61.614 62.300 0.152 0.000 0.930 55 V CB 2.949 34.858 31.823 0.142 0.000 1.014 55 V HN -0.127 nan 8.190 nan 0.000 0.425 56 I N 4.494 125.215 120.570 0.252 0.000 2.436 56 I HA 0.539 4.709 4.170 0.000 0.000 0.289 56 I C -0.870 175.485 176.117 0.397 0.000 1.010 56 I CA -0.429 61.075 61.300 0.340 0.000 1.098 56 I CB 2.018 40.249 38.000 0.386 0.000 1.266 56 I HN 0.427 nan 8.210 nan 0.000 0.434 57 I N 6.206 127.033 120.570 0.428 0.000 2.378 57 I HA 0.389 4.559 4.170 0.000 0.000 0.291 57 I C -0.547 175.850 176.117 0.465 0.000 0.992 57 I CA -0.394 61.145 61.300 0.398 0.000 1.154 57 I CB 1.190 39.432 38.000 0.403 0.000 1.315 57 I HN 0.684 nan 8.210 nan 0.000 0.448 58 H N 3.614 122.920 119.070 0.395 0.000 3.008 58 H HA 0.579 5.135 4.556 -0.000 0.000 0.354 58 H C -1.314 174.218 175.328 0.340 0.000 1.252 58 H CA -1.265 54.982 56.048 0.331 0.000 1.117 58 H CB 1.613 31.479 29.762 0.172 0.000 1.857 58 H HN 0.355 nan 8.280 nan 0.000 0.547 59 K N 2.470 123.033 120.400 0.272 0.000 2.687 59 K HA 0.283 4.603 4.320 0.000 0.000 0.197 59 K C -0.660 176.108 176.600 0.279 0.000 1.049 59 K CA -0.331 56.063 56.287 0.178 0.000 1.030 59 K CB 0.386 32.806 32.500 -0.134 0.000 1.261 59 K HN 0.740 nan 8.250 nan 0.000 0.565 60 L N 2.145 123.547 121.223 0.298 0.000 2.612 60 L HA 0.018 4.358 4.340 0.000 0.000 0.230 60 L C 1.505 178.299 176.870 -0.127 0.000 1.140 60 L CA 0.167 54.903 54.840 -0.172 0.000 0.896 60 L CB 0.012 41.731 42.059 -0.566 0.000 1.065 60 L HN 0.597 nan 8.230 nan 0.000 0.447 61 T N -0.304 114.225 114.554 -0.043 0.000 2.620 61 T HA -0.260 4.090 4.350 0.000 0.000 0.267 61 T C 1.407 176.041 174.700 -0.110 0.000 1.044 61 T CA 1.996 64.021 62.100 -0.126 0.000 1.161 61 T CB -0.121 68.565 68.868 -0.303 0.000 0.862 61 T HN 0.362 nan 8.240 nan 0.000 0.438 62 D N 0.281 120.652 120.400 -0.048 0.000 2.178 62 D HA -0.023 4.617 4.640 0.000 0.000 0.202 62 D C 2.234 178.537 176.300 0.004 0.000 0.974 62 D CA 0.509 54.545 54.000 0.061 0.000 0.841 62 D CB -0.326 40.575 40.800 0.168 0.000 0.953 62 D HN 0.229 nan 8.370 nan 0.000 0.478 63 V N 1.029 120.894 119.914 -0.082 0.000 2.427 63 V HA -0.180 3.940 4.120 0.000 0.000 0.248 63 V C 2.489 178.506 176.094 -0.128 0.000 1.051 63 V CA 0.932 63.143 62.300 -0.148 0.000 1.048 63 V CB -0.240 31.366 31.823 -0.363 0.000 0.666 63 V HN 0.164 nan 8.190 nan 0.000 0.456 64 I N -0.494 119.995 120.570 -0.135 0.000 2.202 64 I HA -0.227 3.943 4.170 0.000 0.000 0.242 64 I C 2.396 178.483 176.117 -0.050 0.000 1.091 64 I CA 1.249 62.492 61.300 -0.095 0.000 1.368 64 I CB -0.354 37.593 38.000 -0.088 0.000 1.058 64 I HN 0.299 nan 8.210 nan 0.000 0.410 65 L N 0.954 122.159 121.223 -0.030 0.000 2.042 65 L HA -0.246 4.094 4.340 0.000 0.000 0.210 65 L C 2.335 179.203 176.870 -0.004 0.000 1.076 65 L CA 1.954 56.792 54.840 -0.003 0.000 0.749 65 L CB -0.710 41.370 42.059 0.036 0.000 0.893 65 L HN 0.225 nan 8.230 nan 0.000 0.432 66 E N -0.698 119.499 120.200 -0.006 0.000 2.051 66 E HA -0.209 4.141 4.350 0.000 0.000 0.192 66 E C 2.172 178.762 176.600 -0.016 0.000 0.991 66 E CA 1.131 57.528 56.400 -0.005 0.000 0.799 66 E CB -0.301 29.397 29.700 -0.003 0.000 0.748 66 E HN 0.653 nan 8.360 nan 0.000 0.449 67 A N 1.701 124.503 122.820 -0.029 0.000 1.940 67 A HA -0.230 4.090 4.320 0.000 0.000 0.219 67 A C 1.662 179.233 177.584 -0.022 0.000 1.176 67 A CA 1.779 53.799 52.037 -0.029 0.000 0.631 67 A CB -0.401 18.576 19.000 -0.038 0.000 0.814 67 A HN 0.121 nan 8.150 nan 0.000 0.446 68 D N -0.232 120.156 120.400 -0.020 0.000 2.218 68 D HA -0.098 4.542 4.640 0.000 0.000 0.204 68 D C 1.393 177.684 176.300 -0.014 0.000 0.976 68 D CA 0.896 54.886 54.000 -0.016 0.000 0.853 68 D CB -0.196 40.595 40.800 -0.015 0.000 0.939 68 D HN 0.379 nan 8.370 nan 0.000 0.481 69 Q N 0.189 119.982 119.800 -0.013 0.000 2.322 69 Q HA 0.080 4.420 4.340 0.000 0.000 0.203 69 Q C -0.180 175.813 176.000 -0.012 0.000 0.923 69 Q CA -0.138 55.658 55.803 -0.011 0.000 0.949 69 Q CB -0.456 28.277 28.738 -0.007 0.000 1.039 69 Q HN 0.398 nan 8.270 nan 0.000 0.496 70 N N 1.322 120.013 118.700 -0.015 0.000 2.741 70 N HA -0.203 4.538 4.740 0.000 0.000 0.250 70 N C -0.776 174.725 175.510 -0.015 0.000 1.115 70 N CA 0.552 53.592 53.050 -0.016 0.000 0.724 70 N CB -0.660 37.818 38.487 -0.016 0.000 1.090 70 N HN 0.271 nan 8.380 nan 0.000 0.558 71 D N -0.078 120.315 120.400 -0.013 0.000 2.371 71 D HA 0.179 4.819 4.640 0.000 0.000 0.256 71 D C 1.254 177.547 176.300 -0.012 0.000 1.193 71 D CA 0.435 54.430 54.000 -0.009 0.000 0.881 71 D CB 0.842 41.639 40.800 -0.005 0.000 1.143 71 D HN 0.256 nan 8.370 nan 0.000 0.473 72 S N 3.573 119.267 115.700 -0.010 0.000 2.348 72 S HA -0.266 4.204 4.470 0.000 0.000 0.221 72 S C 1.726 176.321 174.600 -0.008 0.000 1.033 72 S CA 0.614 58.806 58.200 -0.012 0.000 1.010 72 S CB -0.421 62.773 63.200 -0.009 0.000 0.891 72 S HN 0.586 nan 8.310 nan 0.000 0.442 73 Q N 1.430 121.228 119.800 -0.002 0.000 1.998 73 Q HA -0.127 4.213 4.340 0.000 0.000 0.209 73 Q C 2.680 178.675 176.000 -0.007 0.000 1.002 73 Q CA 2.058 57.863 55.803 0.003 0.000 0.858 73 Q CB -1.011 27.734 28.738 0.012 0.000 0.932 73 Q HN 0.639 nan 8.270 nan 0.000 0.416 74 S N 1.073 116.763 115.700 -0.016 0.000 2.387 74 S HA -0.135 4.335 4.470 0.000 0.000 0.230 74 S C 2.097 176.672 174.600 -0.042 0.000 1.035 74 S CA 0.917 59.092 58.200 -0.042 0.000 1.014 74 S CB -0.301 62.876 63.200 -0.039 0.000 0.836 74 S HN 0.259 nan 8.310 nan 0.000 0.466 75 L N 1.274 122.483 121.223 -0.024 0.000 2.046 75 L HA -0.163 4.177 4.340 0.000 0.000 0.208 75 L C 2.810 179.690 176.870 0.017 0.000 1.077 75 L CA 1.604 56.436 54.840 -0.014 0.000 0.747 75 L CB -0.481 41.562 42.059 -0.028 0.000 0.896 75 L HN 0.464 nan 8.230 nan 0.000 0.432 76 E N 0.330 120.539 120.200 0.014 0.000 2.051 76 E HA -0.258 4.092 4.350 0.000 0.000 0.192 76 E C 2.281 178.918 176.600 0.062 0.000 0.991 76 E CA 1.252 57.682 56.400 0.050 0.000 0.799 76 E CB -0.103 29.614 29.700 0.029 0.000 0.748 76 E HN 0.248 nan 8.360 nan 0.000 0.449 77 L N 1.054 122.280 121.223 0.005 0.000 1.990 77 L HA -0.227 4.113 4.340 0.000 0.000 0.213 77 L C 2.699 179.548 176.870 -0.036 0.000 1.072 77 L CA 1.446 56.260 54.840 -0.044 0.000 0.755 77 L CB -0.957 41.024 42.059 -0.130 0.000 0.889 77 L HN 0.118 nan 8.230 nan 0.000 0.432 78 V N -1.326 118.563 119.914 -0.042 0.000 2.427 78 V HA -0.313 3.807 4.120 0.000 0.000 0.248 78 V C 2.487 178.647 176.094 0.110 0.000 1.051 78 V CA 1.804 64.097 62.300 -0.011 0.000 1.048 78 V CB -0.883 30.916 31.823 -0.039 0.000 0.666 78 V HN 0.583 nan 8.190 nan 0.000 0.456 79 H N 0.510 119.590 119.070 0.017 0.000 2.321 79 H HA -0.171 4.385 4.556 -0.000 0.000 0.300 79 H C 2.657 178.017 175.328 0.053 0.000 1.087 79 H CA 2.166 58.233 56.048 0.031 0.000 1.319 79 H CB 0.236 30.007 29.762 0.014 0.000 1.379 79 H HN 0.282 nan 8.280 nan 0.000 0.501 80 R N -0.352 120.189 120.500 0.069 0.000 2.073 80 R HA -0.173 4.167 4.340 0.000 0.000 0.234 80 R C 2.378 178.707 176.300 0.049 0.000 1.134 80 R CA 1.694 57.813 56.100 0.032 0.000 0.952 80 R CB -0.530 29.806 30.300 0.061 0.000 0.850 80 R HN 0.230 nan 8.270 nan 0.000 0.433 81 F N 1.600 121.506 119.950 -0.073 0.000 2.065 81 F HA -0.303 4.224 4.527 -0.000 0.000 0.298 81 F C 2.567 178.355 175.800 -0.020 0.000 1.112 81 F CA 2.313 60.271 58.000 -0.070 0.000 1.212 81 F CB -0.393 38.508 39.000 -0.165 0.000 0.975 81 F HN 0.134 nan 8.300 nan 0.000 0.476 82 Q N 0.568 120.415 119.800 0.078 0.000 2.084 82 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 82 Q C 2.081 178.012 176.000 -0.114 0.000 0.978 82 Q CA 2.102 57.893 55.803 -0.020 0.000 0.844 82 Q CB -0.418 28.326 28.738 0.010 0.000 0.898 82 Q HN 0.497 nan 8.270 nan 0.000 0.426 83 E N -1.176 118.921 120.200 -0.171 0.000 2.070 83 E HA -0.238 4.112 4.350 0.000 0.000 0.197 83 E C 1.668 178.223 176.600 -0.076 0.000 1.004 83 E CA 1.600 57.901 56.400 -0.165 0.000 0.805 83 E CB -0.418 29.168 29.700 -0.190 0.000 0.744 83 E HN 0.546 nan 8.360 nan 0.000 0.451 84 Y N 0.580 120.788 120.300 -0.153 0.000 2.114 84 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 84 Y C 1.895 177.747 175.900 -0.080 0.000 1.143 84 Y CA 1.917 59.964 58.100 -0.088 0.000 1.135 84 Y CB -0.216 38.133 38.460 -0.184 0.000 0.980 84 Y HN 0.032 nan 8.280 nan 0.000 0.499 85 I N 0.096 120.568 120.570 -0.163 0.000 2.151 85 I HA -0.368 3.802 4.170 0.000 0.000 0.243 85 I C 1.957 177.972 176.117 -0.171 0.000 1.080 85 I CA 1.769 62.955 61.300 -0.189 0.000 1.339 85 I CB -0.564 37.335 38.000 -0.169 0.000 1.039 85 I HN 0.232 nan 8.210 nan 0.000 0.409 86 D N 1.139 121.448 120.400 -0.152 0.000 2.117 86 D HA -0.145 4.495 4.640 0.000 0.000 0.197 86 D C 2.251 178.433 176.300 -0.197 0.000 0.987 86 D CA 1.662 55.579 54.000 -0.138 0.000 0.829 86 D CB -0.231 40.501 40.800 -0.114 0.000 0.961 86 D HN 0.375 nan 8.370 nan 0.000 0.460 87 A N 0.098 122.754 122.820 -0.273 0.000 2.015 87 A HA -0.123 4.197 4.320 0.000 0.000 0.219 87 A C 0.791 177.962 177.584 -0.688 0.000 1.163 87 A CA 1.029 52.803 52.037 -0.439 0.000 0.646 87 A CB -0.234 18.495 19.000 -0.451 0.000 0.806 87 A HN 0.292 nan 8.150 nan 0.000 0.448 88 H N -1.415 117.420 119.070 -0.391 0.000 2.336 88 H HA 0.212 4.768 4.556 0.000 0.000 0.230 88 H C -2.159 173.033 175.328 -0.227 0.000 1.426 88 H CA -1.530 54.294 56.048 -0.373 0.000 1.359 88 H CB 0.534 29.891 29.762 -0.675 0.000 1.555 88 H HN 0.275 nan 8.280 nan 0.000 0.512 89 P HA -0.149 nan 4.420 nan 0.000 0.221 89 P C 1.035 178.327 177.300 -0.014 0.000 1.145 89 P CA 1.110 64.179 63.100 -0.052 0.000 0.795 89 P CB 0.447 32.112 31.700 -0.059 0.000 0.775 90 E N -1.443 118.758 120.200 0.000 0.000 2.274 90 E HA -0.038 4.312 4.350 0.000 0.000 0.194 90 E C 0.444 177.067 176.600 0.039 0.000 0.996 90 E CA 0.683 57.096 56.400 0.023 0.000 0.840 90 E CB -1.377 28.344 29.700 0.035 0.000 0.772 90 E HN 0.124 nan 8.360 nan 0.000 0.491 91 T N 1.987 116.568 114.554 0.046 0.000 2.779 91 T HA 0.264 4.614 4.350 0.000 0.000 0.296 91 T C 0.385 175.133 174.700 0.079 0.000 0.938 91 T CA -0.324 61.821 62.100 0.075 0.000 1.119 91 T CB 0.282 69.213 68.868 0.105 0.000 0.891 91 T HN 0.046 nan 8.240 nan 0.000 0.526 92 I N 3.776 124.399 120.570 0.089 0.000 2.452 92 I HA 0.179 4.349 4.170 0.000 0.000 0.287 92 I C 0.041 176.248 176.117 0.149 0.000 1.079 92 I CA -0.499 60.857 61.300 0.094 0.000 1.387 92 I CB 0.702 38.741 38.000 0.065 0.000 1.404 92 I HN 0.246 nan 8.210 nan 0.000 0.522 93 V N 8.030 128.048 119.914 0.172 0.000 2.370 93 V HA 0.308 4.428 4.120 0.000 0.000 0.279 93 V C 0.137 176.391 176.094 0.267 0.000 1.029 93 V CA -0.519 61.943 62.300 0.270 0.000 0.870 93 V CB 1.317 33.319 31.823 0.298 0.000 0.984 93 V HN 0.481 nan 8.190 nan 0.000 0.451 94 L N 5.282 126.673 121.223 0.280 0.000 2.321 94 L HA 0.583 4.923 4.340 0.000 0.000 0.272 94 L C -0.658 176.235 176.870 0.038 0.000 1.050 94 L CA -0.130 54.816 54.840 0.177 0.000 0.893 94 L CB 0.640 42.795 42.059 0.160 0.000 1.272 94 L HN 0.580 nan 8.230 nan 0.000 0.435 95 D N 2.730 123.129 120.400 -0.002 0.000 2.477 95 D HA 0.451 5.091 4.640 0.000 0.000 0.234 95 D C -2.575 173.916 176.300 0.318 0.000 1.048 95 D CA -1.703 52.395 54.000 0.163 0.000 0.959 95 D CB 2.183 43.036 40.800 0.087 0.000 1.408 95 D HN 0.042 nan 8.370 nan 0.000 0.496 96 P HA 0.027 nan 4.420 nan 0.000 0.265 96 P C 0.982 178.396 177.300 0.191 0.000 1.193 96 P CA -0.337 62.885 63.100 0.203 0.000 0.765 96 P CB 0.663 32.434 31.700 0.118 0.000 0.823 97 L N 5.927 127.262 121.223 0.186 0.000 2.079 97 L HA -0.102 4.238 4.340 0.000 0.000 0.210 97 L C -0.651 176.265 176.870 0.076 0.000 1.081 97 L CA 2.373 57.289 54.840 0.127 0.000 0.752 97 L CB -2.627 39.494 42.059 0.104 0.000 0.896 97 L HN 0.469 nan 8.230 nan 0.000 0.433 98 P HA -0.109 nan 4.420 nan 0.000 0.217 98 P C 1.650 178.962 177.300 0.020 0.000 1.150 98 P CA 1.682 64.801 63.100 0.032 0.000 0.832 98 P CB 0.004 31.718 31.700 0.024 0.000 0.787 99 A N -0.151 122.684 122.820 0.025 0.000 1.883 99 A HA -0.195 4.125 4.320 0.000 0.000 0.217 99 A C 2.073 179.663 177.584 0.010 0.000 1.186 99 A CA 1.572 53.609 52.037 0.000 0.000 0.624 99 A CB -1.601 17.393 19.000 -0.009 0.000 0.822 99 A HN 0.023 nan 8.150 nan 0.000 0.444 100 I N -0.017 120.582 120.570 0.049 0.000 2.208 100 I HA -0.237 3.933 4.170 0.000 0.000 0.245 100 I C 2.541 178.669 176.117 0.018 0.000 1.097 100 I CA 1.529 62.860 61.300 0.052 0.000 1.363 100 I CB -1.445 36.619 38.000 0.107 0.000 1.051 100 I HN 0.363 nan 8.210 nan 0.000 0.413 101 R N -0.044 120.464 120.500 0.014 0.000 2.081 101 R HA -0.127 4.213 4.340 0.000 0.000 0.235 101 R C 2.270 178.563 176.300 -0.012 0.000 1.131 101 R CA 1.907 58.006 56.100 -0.002 0.000 0.960 101 R CB -0.644 29.657 30.300 0.000 0.000 0.856 101 R HN 0.365 nan 8.270 nan 0.000 0.436 102 T N 1.794 116.340 114.554 -0.013 0.000 2.684 102 T HA -0.105 4.245 4.350 0.000 0.000 0.267 102 T C 1.800 176.482 174.700 -0.030 0.000 1.036 102 T CA 1.130 63.215 62.100 -0.025 0.000 1.148 102 T CB -0.143 68.706 68.868 -0.031 0.000 0.863 102 T HN 0.162 nan 8.240 nan 0.000 0.436 103 L N 0.342 121.554 121.223 -0.018 0.000 2.465 103 L HA 0.109 4.449 4.340 0.000 0.000 0.224 103 L C 2.087 178.958 176.870 0.001 0.000 1.145 103 L CA 0.527 55.365 54.840 -0.003 0.000 0.834 103 L CB -0.455 41.615 42.059 0.019 0.000 0.944 103 L HN 0.247 nan 8.230 nan 0.000 0.451 104 L N -0.756 120.461 121.223 -0.010 0.000 2.552 104 L HA 0.018 4.359 4.340 0.000 0.000 0.227 104 L C 0.414 177.264 176.870 -0.034 0.000 1.146 104 L CA 0.413 55.248 54.840 -0.007 0.000 0.858 104 L CB 0.056 42.108 42.059 -0.011 0.000 0.969 104 L HN 0.159 nan 8.230 nan 0.000 0.451 105 D N -0.589 119.775 120.400 -0.060 0.000 2.505 105 D HA 0.145 4.785 4.640 0.000 0.000 0.250 105 D C 0.861 177.056 176.300 -0.175 0.000 1.164 105 D CA -0.363 53.579 54.000 -0.097 0.000 0.870 105 D CB 1.191 41.949 40.800 -0.069 0.000 1.160 105 D HN -0.051 nan 8.370 nan 0.000 0.549 106 R N 1.542 121.876 120.500 -0.276 0.000 2.115 106 R HA -0.094 4.246 4.340 0.000 0.000 0.230 106 R C 1.891 177.772 176.300 -0.699 0.000 1.111 106 R CA 0.805 56.551 56.100 -0.589 0.000 0.976 106 R CB 0.038 29.904 30.300 -0.722 0.000 0.870 106 R HN 0.300 nan 8.270 nan 0.000 0.445 107 S N 0.781 116.269 115.700 -0.352 0.000 2.345 107 S HA -0.112 4.358 4.470 0.000 0.000 0.220 107 S C 1.772 176.335 174.600 -0.062 0.000 1.031 107 S CA 1.133 59.249 58.200 -0.141 0.000 0.996 107 S CB 0.099 63.295 63.200 -0.007 0.000 0.882 107 S HN 0.130 nan 8.310 nan 0.000 0.445 108 K N 1.264 121.623 120.400 -0.067 0.000 2.057 108 K HA 0.041 4.361 4.320 0.000 0.000 0.207 108 K C 2.464 179.041 176.600 -0.039 0.000 1.049 108 K CA 1.304 57.574 56.287 -0.028 0.000 0.931 108 K CB -0.989 31.491 32.500 -0.033 0.000 0.714 108 K HN 0.347 nan 8.250 nan 0.000 0.440 109 S N 0.668 116.316 115.700 -0.086 0.000 2.356 109 S HA -0.116 4.354 4.470 0.000 0.000 0.223 109 S C 1.948 176.563 174.600 0.024 0.000 1.032 109 S CA 1.037 59.216 58.200 -0.035 0.000 1.005 109 S CB -0.318 62.866 63.200 -0.027 0.000 0.867 109 S HN 0.220 nan 8.310 nan 0.000 0.449 110 Y N 1.807 121.909 120.300 -0.331 0.000 2.242 110 Y HA 0.053 4.603 4.550 -0.000 0.000 0.291 110 Y C 2.551 178.198 175.900 -0.422 0.000 1.137 110 Y CA 0.104 57.828 58.100 -0.627 0.000 1.181 110 Y CB -0.796 36.815 38.460 -1.414 0.000 0.989 110 Y HN 0.202 nan 8.280 nan 0.000 0.527 111 E N 0.062 120.286 120.200 0.039 0.000 2.077 111 E HA -0.172 4.178 4.350 0.000 0.000 0.193 111 E C 2.324 178.990 176.600 0.110 0.000 0.989 111 E CA 0.701 57.252 56.400 0.252 0.000 0.800 111 E CB -0.504 29.338 29.700 0.237 0.000 0.746 111 E HN 0.369 nan 8.360 nan 0.000 0.452 112 L N 0.975 122.223 121.223 0.042 0.000 2.017 112 L HA -0.138 4.202 4.340 0.000 0.000 0.208 112 L C 2.221 179.097 176.870 0.009 0.000 1.073 112 L CA 1.437 56.282 54.840 0.010 0.000 0.745 112 L CB -0.554 41.495 42.059 -0.017 0.000 0.894 112 L HN 0.063 nan 8.230 nan 0.000 0.432 113 I N -0.620 119.950 120.570 -0.000 0.000 2.163 113 I HA -0.311 3.859 4.170 0.000 0.000 0.243 113 I C 2.774 178.899 176.117 0.013 0.000 1.085 113 I CA 1.542 62.834 61.300 -0.013 0.000 1.347 113 I CB -0.478 37.485 38.000 -0.062 0.000 1.044 113 I HN 0.326 nan 8.210 nan 0.000 0.408 114 R N 1.499 122.030 120.500 0.051 0.000 2.083 114 R HA -0.216 4.124 4.340 0.000 0.000 0.237 114 R C 2.240 178.586 176.300 0.077 0.000 1.137 114 R CA 1.764 57.924 56.100 0.100 0.000 0.951 114 R CB -0.100 30.338 30.300 0.230 0.000 0.851 114 R HN 0.318 nan 8.270 nan 0.000 0.434 115 K N 0.129 120.568 120.400 0.065 0.000 2.057 115 K HA -0.078 4.242 4.320 0.000 0.000 0.206 115 K C 2.181 178.813 176.600 0.054 0.000 1.050 115 K CA 1.530 57.843 56.287 0.042 0.000 0.935 115 K CB -0.131 32.373 32.500 0.007 0.000 0.715 115 K HN 0.220 nan 8.250 nan 0.000 0.439 116 I N 1.410 122.008 120.570 0.046 0.000 2.163 116 I HA -0.306 3.864 4.170 0.000 0.000 0.243 116 I C 2.099 178.286 176.117 0.116 0.000 1.085 116 I CA 1.523 62.876 61.300 0.088 0.000 1.347 116 I CB -0.325 37.705 38.000 0.049 0.000 1.044 116 I HN 0.241 nan 8.210 nan 0.000 0.408 117 E N 0.932 121.171 120.200 0.066 0.000 2.085 117 E HA -0.237 4.113 4.350 0.000 0.000 0.194 117 E C 2.297 178.936 176.600 0.064 0.000 0.994 117 E CA 1.380 57.809 56.400 0.050 0.000 0.801 117 E CB -0.237 29.479 29.700 0.026 0.000 0.743 117 E HN 0.538 nan 8.360 nan 0.000 0.453 118 A N 0.590 123.459 122.820 0.082 0.000 1.969 118 A HA -0.195 4.125 4.320 0.000 0.000 0.218 118 A C 1.975 179.638 177.584 0.132 0.000 1.169 118 A CA 1.113 53.201 52.037 0.084 0.000 0.635 118 A CB -0.548 18.498 19.000 0.076 0.000 0.810 118 A HN 0.347 nan 8.150 nan 0.000 0.445 119 Y N -0.041 120.258 120.300 -0.001 0.000 2.263 119 Y HA -0.044 4.505 4.550 -0.001 0.000 0.292 119 Y C 2.198 178.094 175.900 -0.006 0.000 1.130 119 Y CA 1.664 59.763 58.100 -0.003 0.000 1.179 119 Y CB -0.298 38.160 38.460 -0.003 0.000 0.998 119 Y HN 0.284 nan 8.280 nan 0.000 0.532 120 M N -0.556 119.054 119.600 0.018 0.000 2.288 120 M HA -0.093 4.387 4.480 0.000 0.000 0.266 120 M C 0.709 176.969 176.300 -0.066 0.000 1.072 120 M CA 1.343 56.594 55.300 -0.082 0.000 1.132 120 M CB -0.102 32.480 32.600 -0.031 0.000 1.386 120 M HN 0.101 nan 8.290 nan 0.000 0.432 121 E N 2.498 122.685 120.200 -0.021 0.000 2.183 121 E HA -0.227 4.123 4.350 0.000 0.000 0.196 121 E C -0.712 175.874 176.600 -0.025 0.000 1.364 121 E CA -0.047 56.344 56.400 -0.016 0.000 0.700 121 E CB -0.782 28.908 29.700 -0.017 0.000 1.106 121 E HN 0.271 nan 8.360 nan 0.000 0.347 122 D N 0.921 121.307 120.400 -0.024 0.000 2.317 122 D HA 0.035 4.675 4.640 0.000 0.000 0.234 122 D C 0.684 176.978 176.300 -0.011 0.000 1.112 122 D CA -0.190 53.793 54.000 -0.027 0.000 0.840 122 D CB 0.888 41.661 40.800 -0.045 0.000 1.078 122 D HN 0.286 nan 8.370 nan 0.000 0.486 123 D N 2.853 123.250 120.400 -0.005 0.000 2.392 123 D HA -0.141 4.499 4.640 0.000 0.000 0.228 123 D C 1.053 177.368 176.300 0.025 0.000 1.003 123 D CA 0.602 54.607 54.000 0.008 0.000 0.917 123 D CB -0.122 40.682 40.800 0.008 0.000 0.890 123 D HN 0.322 nan 8.370 nan 0.000 0.532 124 R N -0.328 120.189 120.500 0.027 0.000 2.310 124 R HA 0.326 4.666 4.340 0.000 0.000 0.202 124 R C 0.133 176.513 176.300 0.134 0.000 0.933 124 R CA 0.132 56.285 56.100 0.088 0.000 1.054 124 R CB 0.307 30.643 30.300 0.059 0.000 0.985 124 R HN 0.277 nan 8.270 nan 0.000 0.489 125 I N 0.480 121.082 120.570 0.053 0.000 2.545 125 I HA 0.271 4.441 4.170 0.000 0.000 0.292 125 I C -0.231 175.904 176.117 0.029 0.000 1.040 125 I CA -1.190 60.137 61.300 0.045 0.000 1.068 125 I CB 2.072 40.066 38.000 -0.011 0.000 1.251 125 I HN 0.032 nan 8.210 nan 0.000 0.424 126 C N 1.954 121.268 119.300 0.024 0.000 2.561 126 C HA 0.765 5.225 4.460 0.000 0.000 0.319 126 C C 0.137 175.121 174.990 -0.009 0.000 1.198 126 C CA -0.751 58.271 59.018 0.007 0.000 1.665 126 C CB 1.343 29.085 27.740 0.004 0.000 2.258 126 C HN 0.783 nan 8.230 nan 0.000 0.493 127 S N 3.120 118.820 115.700 -0.000 0.000 2.461 127 S HA 0.613 5.083 4.470 0.000 0.000 0.322 127 S C -2.508 172.097 174.600 0.009 0.000 1.063 127 S CA -0.710 57.489 58.200 -0.002 0.000 1.120 127 S CB 0.035 63.260 63.200 0.042 0.000 0.968 127 S HN 0.764 nan 8.310 nan 0.000 0.467 128 P HA 0.221 nan 4.420 nan 0.000 0.264 128 P C -2.583 174.759 177.300 0.070 0.000 1.193 128 P CA -0.987 62.109 63.100 -0.006 0.000 0.763 128 P CB -0.281 31.382 31.700 -0.063 0.000 0.810 129 P HA 0.021 nan 4.420 nan 0.000 0.264 129 P C -0.745 176.618 177.300 0.105 0.000 1.183 129 P CA 0.687 63.809 63.100 0.037 0.000 0.763 129 P CB -0.008 31.674 31.700 -0.030 0.000 0.807 130 F N 2.131 122.042 119.950 -0.065 0.000 2.664 130 F HA 0.852 5.379 4.527 0.000 0.000 0.317 130 F C -0.997 174.763 175.800 -0.065 0.000 1.108 130 F CA -1.560 56.411 58.000 -0.049 0.000 0.957 130 F CB 1.420 40.469 39.000 0.082 0.000 1.365 130 F HN 0.285 nan 8.300 nan 0.000 0.475 131 M N -0.126 119.395 119.600 -0.132 0.000 2.603 131 M HA 0.484 4.964 4.480 0.000 0.000 0.275 131 M C -1.922 174.377 176.300 -0.001 0.000 1.226 131 M CA -0.701 54.455 55.300 -0.240 0.000 0.870 131 M CB 2.343 34.776 32.600 -0.277 0.000 1.716 131 M HN 0.815 nan 8.290 nan 0.000 0.482 132 E N 1.970 122.167 120.200 -0.005 0.000 2.259 132 E HA 0.521 4.871 4.350 0.000 0.000 0.281 132 E C -1.699 174.881 176.600 -0.034 0.000 1.027 132 E CA -0.559 55.848 56.400 0.012 0.000 0.838 132 E CB 1.116 30.828 29.700 0.020 0.000 1.066 132 E HN 0.705 nan 8.360 nan 0.000 0.401 133 L N 4.437 125.643 121.223 -0.029 0.000 2.287 133 L HA 0.246 4.586 4.340 0.000 0.000 0.287 133 L C 1.139 178.001 176.870 -0.014 0.000 1.022 133 L CA -0.346 54.478 54.840 -0.027 0.000 0.814 133 L CB 1.500 43.546 42.059 -0.021 0.000 1.217 133 L HN 0.713 nan 8.230 nan 0.000 0.420 134 T N -2.831 111.714 114.554 -0.014 0.000 3.040 134 T HA 0.188 4.538 4.350 0.000 0.000 0.250 134 T C 0.725 175.423 174.700 -0.004 0.000 1.058 134 T CA -0.175 61.919 62.100 -0.010 0.000 0.988 134 T CB 0.392 69.252 68.868 -0.013 0.000 0.993 134 T HN 0.371 nan 8.240 nan 0.000 0.519 135 S N 0.309 116.009 115.700 0.000 0.000 2.677 135 S HA 0.646 5.116 4.470 0.000 0.000 0.304 135 S C 0.300 174.911 174.600 0.019 0.000 1.108 135 S CA -0.723 57.481 58.200 0.008 0.000 0.944 135 S CB 1.667 64.870 63.200 0.006 0.000 1.127 135 S HN 0.045 nan 8.310 nan 0.000 0.511 136 L N 1.070 122.307 121.223 0.024 0.000 2.418 136 L HA 0.151 4.491 4.340 0.000 0.000 0.218 136 L C 0.870 177.766 176.870 0.044 0.000 1.125 136 L CA 0.614 55.475 54.840 0.036 0.000 0.835 136 L CB -0.872 41.206 42.059 0.032 0.000 0.953 136 L HN 0.595 nan 8.230 nan 0.000 0.454 142 M N 1.417 121.051 119.600 0.058 0.000 2.319 142 M HA 0.011 4.491 4.480 0.000 0.000 0.265 142 M C 2.153 178.471 176.300 0.031 0.000 1.068 142 M CA 1.473 56.815 55.300 0.071 0.000 1.118 142 M CB -0.424 32.248 32.600 0.121 0.000 1.395 142 M HN 0.516 nan 8.290 nan 0.000 0.435 143 R N -0.164 120.348 120.500 0.020 0.000 2.096 143 R HA -0.148 4.192 4.340 0.000 0.000 0.235 143 R C 2.049 178.336 176.300 -0.022 0.000 1.127 143 R CA 0.984 57.086 56.100 0.002 0.000 0.968 143 R CB -0.426 29.876 30.300 0.003 0.000 0.861 143 R HN 0.170 nan 8.270 nan 0.000 0.440 144 L N 0.829 122.035 121.223 -0.029 0.000 2.017 144 L HA -0.116 4.224 4.340 0.000 0.000 0.208 144 L C 1.861 178.678 176.870 -0.088 0.000 1.073 144 L CA 1.639 56.446 54.840 -0.054 0.000 0.745 144 L CB -0.574 41.454 42.059 -0.051 0.000 0.894 144 L HN 0.169 nan 8.230 nan 0.000 0.432 145 L N -0.769 120.396 121.223 -0.096 0.000 2.017 145 L HA -0.239 4.101 4.340 0.000 0.000 0.208 145 L C 2.489 179.275 176.870 -0.140 0.000 1.073 145 L CA 1.575 56.317 54.840 -0.164 0.000 0.745 145 L CB -0.613 41.337 42.059 -0.183 0.000 0.894 145 L HN 0.340 nan 8.230 nan 0.000 0.432 146 E N 0.139 120.290 120.200 -0.082 0.000 2.077 146 E HA -0.246 4.104 4.350 0.000 0.000 0.193 146 E C 2.150 178.714 176.600 -0.060 0.000 0.989 146 E CA 1.077 57.443 56.400 -0.057 0.000 0.800 146 E CB -0.116 29.574 29.700 -0.016 0.000 0.746 146 E HN 0.436 nan 8.360 nan 0.000 0.452 147 K N 0.603 120.965 120.400 -0.062 0.000 2.147 147 K HA -0.041 4.279 4.320 0.000 0.000 0.205 147 K C 1.431 177.980 176.600 -0.085 0.000 1.049 147 K CA 0.763 57.012 56.287 -0.062 0.000 0.936 147 K CB 0.051 32.517 32.500 -0.057 0.000 0.722 147 K HN 0.068 nan 8.250 nan 0.000 0.446 148 N N -0.184 118.446 118.700 -0.117 0.000 2.314 148 N HA 0.011 4.751 4.740 0.000 0.000 0.200 148 N C 0.586 176.010 175.510 -0.143 0.000 1.135 148 N CA 0.798 53.756 53.050 -0.153 0.000 0.835 148 N CB 1.281 39.641 38.487 -0.212 0.000 0.989 148 N HN 0.337 nan 8.380 nan 0.000 0.478 149 G N 0.637 109.374 108.800 -0.106 0.000 2.148 149 G HA2 -0.228 3.732 3.960 0.000 0.000 0.254 149 G HA3 -0.228 3.732 3.960 0.000 0.000 0.254 149 G C -0.029 174.819 174.900 -0.088 0.000 0.981 149 G CA -0.307 44.745 45.100 -0.079 0.000 0.670 149 G HN 0.190 nan 8.290 nan 0.000 0.528 150 L N 1.853 122.988 121.223 -0.147 0.000 2.410 150 L HA 0.509 4.849 4.340 0.000 0.000 0.273 150 L C 1.162 177.960 176.870 -0.120 0.000 1.152 150 L CA 1.337 56.062 54.840 -0.192 0.000 0.855 150 L CB 0.296 42.096 42.059 -0.433 0.000 1.129 150 L HN 0.537 nan 8.230 nan 0.000 0.463 151 T N 0.041 114.586 114.554 -0.016 0.000 2.906 151 T HA 0.588 4.939 4.350 0.000 0.000 0.295 151 T C -0.282 174.453 174.700 0.059 0.000 1.061 151 T CA -0.717 61.382 62.100 -0.001 0.000 1.000 151 T CB 1.263 70.168 68.868 0.062 0.000 1.103 151 T HN 0.107 nan 8.240 nan 0.000 0.486 152 F N 2.490 122.535 119.950 0.159 0.000 2.418 152 F HA 0.447 4.974 4.527 0.000 0.000 0.341 152 F C -1.746 174.065 175.800 0.018 0.000 1.120 152 F CA -1.950 56.029 58.000 -0.036 0.000 1.232 152 F CB 0.738 39.669 39.000 -0.114 0.000 1.175 152 F HN 0.389 nan 8.300 nan 0.000 0.569 153 P HA 0.279 nan 4.420 nan 0.000 0.276 153 P C -1.165 176.135 177.300 -0.001 0.000 1.244 153 P CA -0.259 62.758 63.100 -0.138 0.000 0.801 153 P CB 0.722 32.110 31.700 -0.521 0.000 1.006 154 F N -1.100 118.824 119.950 -0.044 0.000 2.650 154 F HA 0.730 5.257 4.527 0.000 0.000 0.320 154 F C -0.868 174.931 175.800 -0.002 0.000 1.091 154 F CA -1.533 56.474 58.000 0.013 0.000 0.962 154 F CB 1.201 40.172 39.000 -0.048 0.000 1.363 154 F HN 0.006 nan 8.300 nan 0.000 0.482 155 I N 1.822 122.630 120.570 0.396 0.000 2.404 155 I HA 0.375 4.545 4.170 0.000 0.000 0.293 155 I C -1.047 175.218 176.117 0.247 0.000 0.992 155 I CA -0.732 60.731 61.300 0.273 0.000 1.149 155 I CB 1.756 39.929 38.000 0.289 0.000 1.315 155 I HN 0.643 nan 8.210 nan 0.000 0.446 156 C N 5.981 125.368 119.300 0.145 0.000 2.303 156 C HA 0.511 4.971 4.460 0.000 0.000 0.326 156 C C 0.124 175.122 174.990 0.013 0.000 1.285 156 C CA -0.754 58.322 59.018 0.097 0.000 1.675 156 C CB 0.361 28.149 27.740 0.080 0.000 2.289 156 C HN 0.710 nan 8.230 nan 0.000 0.512 157 K N 1.098 121.507 120.400 0.015 0.000 2.395 157 K HA 0.601 4.921 4.320 0.000 0.000 0.247 157 K C -0.160 176.408 176.600 -0.054 0.000 0.973 157 K CA -0.441 55.825 56.287 -0.034 0.000 0.828 157 K CB 1.589 34.084 32.500 -0.008 0.000 1.272 157 K HN 0.710 nan 8.250 nan 0.000 0.439 158 T N -1.479 113.024 114.554 -0.084 0.000 2.932 158 T HA 0.037 4.387 4.350 0.000 0.000 0.312 158 T C 1.153 175.787 174.700 -0.109 0.000 1.071 158 T CA -0.292 61.756 62.100 -0.087 0.000 1.128 158 T CB 1.158 69.962 68.868 -0.107 0.000 0.984 158 T HN 0.714 nan 8.240 nan 0.000 0.549 159 R N 1.482 121.925 120.500 -0.094 0.000 2.081 159 R HA -0.026 4.314 4.340 0.000 0.000 0.235 159 R C 1.022 177.249 176.300 -0.122 0.000 1.131 159 R CA 0.750 56.780 56.100 -0.117 0.000 0.960 159 R CB -0.414 29.837 30.300 -0.081 0.000 0.856 159 R HN 0.612 nan 8.270 nan 0.000 0.436 160 V N 1.174 121.031 119.914 -0.094 0.000 2.585 160 V HA 0.148 4.268 4.120 0.000 0.000 0.296 160 V C 0.783 176.820 176.094 -0.095 0.000 1.035 160 V CA 0.532 62.785 62.300 -0.077 0.000 1.084 160 V CB 1.283 33.073 31.823 -0.055 0.000 0.953 160 V HN 0.427 nan 8.190 nan 0.000 0.483 161 A N 5.985 128.772 122.820 -0.055 0.000 2.275 161 A HA 0.272 4.593 4.320 0.000 0.000 0.212 161 A C 0.744 178.347 177.584 0.032 0.000 1.201 161 A CA 0.208 52.223 52.037 -0.036 0.000 0.843 161 A CB -0.225 18.773 19.000 -0.004 0.000 0.873 161 A HN 0.934 nan 8.150 nan 0.000 0.492 162 H N -1.950 117.057 119.070 -0.105 0.000 2.980 162 H HA 0.478 5.034 4.556 0.000 0.000 0.367 162 H C 0.450 175.725 175.328 -0.089 0.000 1.206 162 H CA 0.388 56.401 56.048 -0.059 0.000 1.126 162 H CB 1.866 31.645 29.762 0.028 0.000 1.838 162 H HN 0.722 nan 8.280 nan 0.000 0.552 163 G N 0.639 109.268 108.800 -0.284 0.000 2.660 163 G HA2 -0.261 3.699 3.960 0.000 0.000 0.215 163 G HA3 -0.261 3.699 3.960 0.000 0.000 0.215 163 G C -0.206 174.606 174.900 -0.147 0.000 1.345 163 G CA -0.154 44.873 45.100 -0.121 0.000 0.877 163 G HN 0.678 nan 8.290 nan 0.000 0.549 164 T N 1.322 115.834 114.554 -0.071 0.000 2.738 164 T HA 0.297 4.647 4.350 0.000 0.000 0.277 164 T C 1.343 175.987 174.700 -0.093 0.000 0.981 164 T CA 1.756 63.820 62.100 -0.060 0.000 1.211 164 T CB -0.745 68.107 68.868 -0.028 0.000 0.932 164 T HN 1.541 nan 8.240 nan 0.000 0.522 165 N N 1.864 120.502 118.700 -0.103 0.000 2.965 165 N HA -0.201 4.539 4.740 0.000 0.000 0.232 165 N C 1.236 176.631 175.510 -0.192 0.000 0.913 165 N CA 1.495 54.478 53.050 -0.112 0.000 0.981 165 N CB -1.761 36.684 38.487 -0.071 0.000 1.077 165 N HN 0.809 nan 8.380 nan 0.000 0.589 166 S N -0.705 114.800 115.700 -0.325 0.000 2.515 166 S HA -0.047 4.423 4.470 0.000 0.000 0.231 166 S C 1.037 175.271 174.600 -0.611 0.000 0.987 166 S CA 0.590 58.520 58.200 -0.451 0.000 0.936 166 S CB -0.173 62.726 63.200 -0.502 0.000 0.766 166 S HN 0.450 nan 8.310 nan 0.000 0.528 167 H N 0.658 119.601 119.070 -0.212 0.000 2.594 167 H HA 0.372 4.928 4.556 0.000 0.000 0.279 167 H C -0.253 174.923 175.328 -0.253 0.000 1.042 167 H CA -0.209 55.675 56.048 -0.275 0.000 1.177 167 H CB 0.139 29.581 29.762 -0.534 0.000 1.524 167 H HN 0.444 nan 8.280 nan 0.000 0.537 168 E N 1.672 121.781 120.200 -0.152 0.000 2.152 168 E HA 0.308 4.658 4.350 0.000 0.000 0.285 168 E C 0.163 176.626 176.600 -0.227 0.000 1.043 168 E CA 0.057 56.365 56.400 -0.154 0.000 0.839 168 E CB 1.391 31.056 29.700 -0.059 0.000 1.069 168 E HN 0.303 nan 8.360 nan 0.000 0.399 169 M N 0.892 120.207 119.600 -0.475 0.000 2.719 169 M HA 0.723 5.203 4.480 0.000 0.000 0.291 169 M C -0.785 175.178 176.300 -0.560 0.000 1.264 169 M CA -1.017 53.954 55.300 -0.548 0.000 0.811 169 M CB 2.358 34.476 32.600 -0.804 0.000 1.756 169 M HN 0.416 nan 8.290 nan 0.000 0.464 170 A N 1.192 123.769 122.820 -0.404 0.000 2.455 170 A HA 0.807 5.127 4.320 0.000 0.000 0.300 170 A C -1.277 176.190 177.584 -0.194 0.000 1.040 170 A CA -0.654 51.085 52.037 -0.496 0.000 0.697 170 A CB 1.004 19.324 19.000 -1.135 0.000 1.265 170 A HN 0.783 nan 8.150 nan 0.000 0.407 171 I N 2.136 122.604 120.570 -0.170 0.000 2.325 171 I HA 0.416 4.586 4.170 0.000 0.000 0.291 171 I C -0.565 175.134 176.117 -0.696 0.000 1.019 171 I CA -0.575 60.481 61.300 -0.407 0.000 1.302 171 I CB 1.364 38.994 38.000 -0.617 0.000 1.401 171 I HN 0.274 nan 8.210 nan 0.000 0.485 172 V N 6.770 126.222 119.914 -0.770 0.000 2.540 172 V HA 0.308 4.428 4.120 0.000 0.000 0.302 172 V C -0.139 175.449 176.094 -0.844 0.000 1.035 172 V CA -0.222 61.681 62.300 -0.663 0.000 0.873 172 V CB 1.763 33.327 31.823 -0.431 0.000 0.992 172 V HN 0.592 nan 8.190 nan 0.000 0.428 173 F N 2.327 122.041 119.950 -0.393 0.000 2.724 173 F HA 0.324 4.852 4.527 0.000 0.000 0.306 173 F C 1.086 176.306 175.800 -0.966 0.000 1.100 173 F CA -0.303 57.425 58.000 -0.453 0.000 1.255 173 F CB 0.491 39.292 39.000 -0.330 0.000 1.072 173 F HN 0.653 nan 8.300 nan 0.000 0.589 174 N N -0.339 117.770 118.700 -0.985 0.000 2.927 174 N HA 0.078 4.818 4.740 0.000 0.000 0.248 174 N C 0.221 175.326 175.510 -0.675 0.000 1.443 174 N CA -0.486 51.841 53.050 -1.205 0.000 0.870 174 N CB 1.081 39.266 38.487 -0.502 0.000 1.444 174 N HN 0.139 nan 8.380 nan 0.000 0.519 175 Q N 0.016 119.635 119.800 -0.302 0.000 2.167 175 Q HA -0.106 4.234 4.340 0.000 0.000 0.202 175 Q C 0.355 176.388 176.000 0.054 0.000 0.970 175 Q CA 1.645 57.510 55.803 0.103 0.000 0.855 175 Q CB -0.250 28.612 28.738 0.207 0.000 0.911 175 Q HN 0.563 nan 8.270 nan 0.000 0.438 176 E N 1.489 121.681 120.200 -0.014 0.000 2.153 176 E HA -0.093 4.257 4.350 0.000 0.000 0.194 176 E C 1.994 178.612 176.600 0.031 0.000 0.988 176 E CA 1.319 57.725 56.400 0.011 0.000 0.811 176 E CB -0.573 29.120 29.700 -0.010 0.000 0.746 176 E HN 0.627 nan 8.360 nan 0.000 0.466 177 G N -0.038 108.761 108.800 -0.001 0.000 2.535 177 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 177 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 177 G C 1.218 176.167 174.900 0.081 0.000 1.122 177 G CA 0.281 45.398 45.100 0.027 0.000 0.769 177 G HN 0.215 nan 8.290 nan 0.000 0.549 178 L N 0.068 121.358 121.223 0.112 0.000 2.509 178 L HA 0.131 4.471 4.340 0.000 0.000 0.222 178 L C 1.991 178.947 176.870 0.143 0.000 1.123 178 L CA -0.160 54.775 54.840 0.158 0.000 0.856 178 L CB -0.104 42.082 42.059 0.211 0.000 0.985 178 L HN 0.032 nan 8.230 nan 0.000 0.456 179 N N 0.882 119.653 118.700 0.119 0.000 2.364 179 N HA -0.119 4.621 4.740 0.000 0.000 0.183 179 N C 1.504 177.070 175.510 0.094 0.000 1.022 179 N CA 1.284 54.390 53.050 0.094 0.000 0.883 179 N CB 0.079 38.607 38.487 0.068 0.000 0.965 179 N HN 0.305 nan 8.380 nan 0.000 0.438 180 A N -0.279 122.623 122.820 0.136 0.000 2.390 180 A HA 0.221 4.541 4.320 0.000 0.000 0.232 180 A C 0.350 178.024 177.584 0.150 0.000 1.233 180 A CA -0.295 51.807 52.037 0.108 0.000 0.907 180 A CB 0.347 19.379 19.000 0.053 0.000 0.967 180 A HN -0.029 nan 8.150 nan 0.000 0.512 181 I N 1.886 122.567 120.570 0.186 0.000 2.436 181 I HA 0.154 4.324 4.170 0.000 0.000 0.289 181 I C -0.343 175.834 176.117 0.101 0.000 1.083 181 I CA 0.054 61.457 61.300 0.172 0.000 1.372 181 I CB 0.280 38.374 38.000 0.158 0.000 1.408 181 I HN 0.255 nan 8.210 nan 0.000 0.516 182 Q N 8.248 128.095 119.800 0.078 0.000 2.256 182 Q HA 0.428 4.768 4.340 0.000 0.000 0.254 182 Q C -2.060 173.957 176.000 0.029 0.000 0.916 182 Q CA -1.712 54.117 55.803 0.042 0.000 0.932 182 Q CB 1.157 29.910 28.738 0.026 0.000 1.207 182 Q HN 0.400 nan 8.270 nan 0.000 0.426 183 P HA 0.283 nan 4.420 nan 0.000 0.276 183 P C -2.411 174.887 177.300 -0.004 0.000 1.252 183 P CA -1.287 61.817 63.100 0.007 0.000 0.802 183 P CB -0.184 31.519 31.700 0.006 0.000 1.035 184 P HA 0.187 nan 4.420 nan 0.000 0.280 184 P C -0.523 176.764 177.300 -0.022 0.000 1.244 184 P CA -0.137 62.953 63.100 -0.017 0.000 0.784 184 P CB 0.437 32.122 31.700 -0.025 0.000 0.913 185 C N 1.018 120.308 119.300 -0.016 0.000 2.994 185 C HA 0.750 5.210 4.460 0.000 0.000 0.304 185 C C -0.465 174.514 174.990 -0.018 0.000 1.273 185 C CA -0.783 58.224 59.018 -0.018 0.000 1.537 185 C CB 1.284 29.028 27.740 0.007 0.000 2.001 185 C HN 0.362 nan 8.230 nan 0.000 0.471 186 V N 2.611 122.512 119.914 -0.023 0.000 2.435 186 V HA 0.681 4.801 4.120 0.000 0.000 0.290 186 V C 0.256 176.382 176.094 0.054 0.000 1.030 186 V CA -0.212 62.100 62.300 0.020 0.000 0.881 186 V CB 1.476 33.263 31.823 -0.060 0.000 0.983 186 V HN 1.073 nan 8.190 nan 0.000 0.445 187 V N 2.866 122.798 119.914 0.029 0.000 2.581 187 V HA 0.807 4.927 4.120 0.000 0.000 0.303 187 V C -0.644 175.454 176.094 0.006 0.000 1.041 187 V CA -0.524 61.739 62.300 -0.062 0.000 0.907 187 V CB 1.566 33.133 31.823 -0.427 0.000 0.994 187 V HN 0.963 nan 8.190 nan 0.000 0.442 188 Q N 2.412 122.245 119.800 0.054 0.000 2.309 188 Q HA 0.425 4.765 4.340 0.000 0.000 0.273 188 Q C -1.203 174.870 176.000 0.122 0.000 1.040 188 Q CA -0.777 55.091 55.803 0.108 0.000 0.834 188 Q CB 2.066 30.882 28.738 0.130 0.000 1.345 188 Q HN 0.905 nan 8.270 nan 0.000 0.414 189 N N 2.199 120.953 118.700 0.091 0.000 2.412 189 N HA 0.030 4.770 4.740 0.000 0.000 0.254 189 N C -0.945 174.666 175.510 0.168 0.000 1.232 189 N CA 0.410 53.555 53.050 0.158 0.000 0.880 189 N CB 0.184 38.729 38.487 0.097 0.000 1.076 189 N HN 0.427 nan 8.380 nan 0.000 0.458 190 F N 3.429 123.444 119.950 0.109 0.000 2.495 190 F HA 0.248 4.775 4.527 0.000 0.000 0.365 190 F C -0.060 175.804 175.800 0.107 0.000 1.090 190 F CA -0.395 57.662 58.000 0.095 0.000 1.235 190 F CB 0.367 39.403 39.000 0.059 0.000 1.119 190 F HN 0.268 nan 8.300 nan 0.000 0.562 191 I N 6.171 126.562 120.570 -0.298 0.000 2.355 191 I HA 0.164 4.334 4.170 0.000 0.000 0.288 191 I C -0.226 175.896 176.117 0.009 0.000 0.999 191 I CA -0.770 60.490 61.300 -0.067 0.000 1.163 191 I CB 1.030 38.956 38.000 -0.123 0.000 1.316 191 I HN 0.572 nan 8.210 nan 0.000 0.454 192 N N 6.619 125.458 118.700 0.232 0.000 2.468 192 N HA 0.069 4.809 4.740 0.000 0.000 0.265 192 N C 0.350 175.924 175.510 0.106 0.000 1.199 192 N CA 0.138 53.327 53.050 0.231 0.000 0.928 192 N CB 0.454 39.043 38.487 0.170 0.000 1.059 192 N HN 0.609 nan 8.380 nan 0.000 0.467 193 H N 1.450 120.481 119.070 -0.066 0.000 2.904 193 H HA 0.187 4.743 4.556 0.000 0.000 0.242 193 H C -0.431 174.806 175.328 -0.153 0.000 1.193 193 H CA -0.545 55.428 56.048 -0.125 0.000 0.946 193 H CB -0.257 29.429 29.762 -0.127 0.000 2.135 193 H HN 0.503 nan 8.280 nan 0.000 0.652 194 N N 1.853 120.334 118.700 -0.366 0.000 2.708 194 N HA -0.221 4.519 4.740 0.000 0.000 0.249 194 N C 0.848 176.216 175.510 -0.235 0.000 1.097 194 N CA 1.271 54.120 53.050 -0.336 0.000 0.710 194 N CB -1.526 36.581 38.487 -0.634 0.000 1.032 194 N HN 0.866 nan 8.380 nan 0.000 0.551 195 A N -2.889 119.652 122.820 -0.465 0.000 2.832 195 A HA -0.219 4.101 4.320 0.000 0.000 0.280 195 A C 0.126 177.642 177.584 -0.114 0.000 1.464 195 A CA 1.195 53.049 52.037 -0.306 0.000 0.804 195 A CB -1.677 17.228 19.000 -0.158 0.000 1.020 195 A HN 0.474 nan 8.150 nan 0.000 0.563 196 V N 0.000 119.885 119.914 -0.048 0.000 2.483 196 V HA 0.643 4.763 4.120 0.000 0.000 0.297 196 V C -0.040 175.967 176.094 -0.145 0.000 1.027 196 V CA -0.243 61.985 62.300 -0.120 0.000 0.855 196 V CB 1.619 33.333 31.823 -0.183 0.000 0.995 196 V HN 0.863 nan 8.190 nan 0.000 0.424 197 L N 5.754 126.835 121.223 -0.238 0.000 2.309 197 L HA 0.614 4.954 4.340 0.000 0.000 0.282 197 L C -1.222 175.383 176.870 -0.442 0.000 1.036 197 L CA -0.020 54.676 54.840 -0.239 0.000 0.806 197 L CB 1.131 43.124 42.059 -0.110 0.000 1.220 197 L HN 0.568 nan 8.230 nan 0.000 0.429 198 Y N 4.340 124.613 120.300 -0.045 0.000 2.417 198 Y HA 0.413 4.963 4.550 0.000 0.000 0.336 198 Y C 0.058 175.878 175.900 -0.132 0.000 0.961 198 Y CA -0.595 57.473 58.100 -0.054 0.000 1.215 198 Y CB 0.952 39.394 38.460 -0.030 0.000 1.120 198 Y HN 0.410 nan 8.280 nan 0.000 0.499 199 K N 3.297 123.645 120.400 -0.087 0.000 2.316 199 K HA 0.358 4.678 4.320 0.000 0.000 0.289 199 K C -0.780 175.584 176.600 -0.394 0.000 1.070 199 K CA -0.471 55.598 56.287 -0.363 0.000 0.928 199 K CB 1.139 33.281 32.500 -0.596 0.000 1.039 199 K HN 0.339 nan 8.250 nan 0.000 0.480 200 V N 5.481 125.167 119.914 -0.381 0.000 2.364 200 V HA 0.226 4.346 4.120 0.000 0.000 0.272 200 V C -0.423 175.419 176.094 -0.420 0.000 1.036 200 V CA -0.475 61.660 62.300 -0.277 0.000 0.880 200 V CB -0.043 31.622 31.823 -0.263 0.000 0.991 200 V HN 0.546 nan 8.190 nan 0.000 0.460 201 F N 4.124 124.051 119.950 -0.038 0.000 2.361 201 F HA 0.489 5.016 4.527 0.000 0.000 0.364 201 F C 0.195 176.018 175.800 0.038 0.000 1.120 201 F CA -0.647 57.294 58.000 -0.097 0.000 1.102 201 F CB 1.635 40.626 39.000 -0.015 0.000 1.183 201 F HN 0.208 nan 8.300 nan 0.000 0.476 202 V N 4.881 124.782 119.914 -0.021 0.000 2.427 202 V HA 0.396 4.516 4.120 0.000 0.000 0.286 202 V C -0.273 175.840 176.094 0.031 0.000 1.034 202 V CA -0.734 61.472 62.300 -0.156 0.000 0.893 202 V CB 1.673 32.950 31.823 -0.910 0.000 0.982 202 V HN 0.410 nan 8.190 nan 0.000 0.452 203 V N 4.870 124.799 119.914 0.024 0.000 2.320 203 V HA 0.650 4.770 4.120 0.000 0.000 0.268 203 V C 0.979 176.952 176.094 -0.202 0.000 1.021 203 V CA 0.401 62.643 62.300 -0.096 0.000 0.813 203 V CB 0.157 31.895 31.823 -0.142 0.000 1.054 203 V HN 1.213 nan 8.190 nan 0.000 0.444 204 G N 4.859 113.444 108.800 -0.359 0.000 2.665 204 G HA2 -0.361 3.599 3.960 0.000 0.000 0.326 204 G HA3 -0.361 3.599 3.960 0.000 0.000 0.326 204 G C 0.681 175.516 174.900 -0.108 0.000 1.231 204 G CA 1.043 45.824 45.100 -0.532 0.000 0.992 204 G HN 0.636 nan 8.290 nan 0.000 0.549 205 E N 1.601 121.796 120.200 -0.008 0.000 2.511 205 E HA 0.355 4.705 4.350 0.000 0.000 0.196 205 E C 1.269 177.892 176.600 0.038 0.000 1.066 205 E CA 0.933 57.365 56.400 0.054 0.000 0.871 205 E CB 0.163 29.921 29.700 0.096 0.000 0.863 205 E HN 0.773 nan 8.360 nan 0.000 0.520 206 S N -0.714 114.995 115.700 0.015 0.000 2.667 206 S HA 0.727 5.197 4.470 0.000 0.000 0.292 206 S C -0.844 173.791 174.600 0.059 0.000 1.126 206 S CA -1.107 57.079 58.200 -0.022 0.000 0.881 206 S CB 1.299 64.453 63.200 -0.077 0.000 1.132 206 S HN 0.180 nan 8.310 nan 0.000 0.492 207 Y N -2.046 118.262 120.300 0.015 0.000 2.655 207 Y HA 0.851 5.401 4.550 0.000 0.000 0.336 207 Y C -1.096 174.852 175.900 0.080 0.000 1.154 207 Y CA -1.025 57.096 58.100 0.036 0.000 1.055 207 Y CB 1.098 39.544 38.460 -0.024 0.000 1.295 207 Y HN 0.667 nan 8.280 nan 0.000 0.465 208 T N 1.899 116.657 114.554 0.341 0.000 2.886 208 T HA 0.579 4.929 4.350 0.000 0.000 0.292 208 T C -1.345 173.574 174.700 0.365 0.000 1.012 208 T CA -0.704 61.561 62.100 0.275 0.000 0.982 208 T CB 1.723 70.746 68.868 0.257 0.000 1.018 208 T HN 0.620 nan 8.240 nan 0.000 0.451 209 V N 3.381 123.474 119.914 0.298 0.000 2.394 209 V HA 0.560 4.680 4.120 0.000 0.000 0.282 209 V C -0.291 175.944 176.094 0.235 0.000 1.031 209 V CA -0.630 61.814 62.300 0.241 0.000 0.881 209 V CB 1.565 33.518 31.823 0.215 0.000 0.982 209 V HN 0.698 nan 8.190 nan 0.000 0.451 210 V N 4.777 124.822 119.914 0.218 0.000 2.444 210 V HA 0.357 4.477 4.120 0.000 0.000 0.294 210 V C -0.021 176.157 176.094 0.140 0.000 1.022 210 V CA -0.585 61.844 62.300 0.215 0.000 0.850 210 V CB 1.604 33.628 31.823 0.334 0.000 0.992 210 V HN 0.933 nan 8.190 nan 0.000 0.426 211 Q N 4.430 124.302 119.800 0.120 0.000 2.332 211 Q HA 0.389 4.729 4.340 0.000 0.000 0.263 211 Q C -0.656 175.321 176.000 -0.037 0.000 0.979 211 Q CA -0.242 55.551 55.803 -0.016 0.000 0.885 211 Q CB 0.744 29.489 28.738 0.011 0.000 1.218 211 Q HN 0.544 nan 8.270 nan 0.000 0.405 212 R N 3.197 123.634 120.500 -0.105 0.000 2.867 212 R HA 0.548 4.888 4.340 0.000 0.000 0.268 212 R C -2.577 173.684 176.300 -0.064 0.000 1.014 212 R CA -2.299 53.770 56.100 -0.052 0.000 0.946 212 R CB 0.997 31.279 30.300 -0.030 0.000 1.208 212 R HN 0.548 nan 8.270 nan 0.000 0.477 213 P HA 0.163 nan 4.420 nan 0.000 0.270 213 P C -0.566 176.735 177.300 0.002 0.000 1.223 213 P CA -0.011 63.079 63.100 -0.017 0.000 0.785 213 P CB 0.752 32.452 31.700 -0.001 0.000 0.923 214 S N 0.119 115.826 115.700 0.013 0.000 2.625 214 S HA 0.458 4.928 4.470 0.000 0.000 0.271 214 S C -1.107 173.516 174.600 0.039 0.000 1.161 214 S CA -0.780 57.468 58.200 0.080 0.000 0.820 214 S CB 0.335 63.671 63.200 0.226 0.000 1.137 214 S HN 0.227 nan 8.310 nan 0.000 0.470 215 L N 3.242 124.524 121.223 0.098 0.000 2.514 215 L HA 0.207 4.547 4.340 0.000 0.000 0.280 215 L C 0.941 177.820 176.870 0.016 0.000 1.223 215 L CA -0.085 54.818 54.840 0.105 0.000 0.864 215 L CB 0.114 42.360 42.059 0.312 0.000 1.118 215 L HN 0.697 nan 8.230 nan 0.000 0.494 216 K N 2.431 122.804 120.400 -0.046 0.000 2.188 216 K HA 0.116 4.436 4.320 0.000 0.000 0.246 216 K C -0.317 176.151 176.600 -0.221 0.000 1.026 216 K CA -0.728 55.428 56.287 -0.219 0.000 0.871 216 K CB 0.259 32.558 32.500 -0.335 0.000 1.042 216 K HN 0.383 nan 8.250 nan 0.000 0.509 217 N N 0.108 118.638 118.700 -0.283 0.000 2.530 217 N HA 0.217 4.957 4.740 0.000 0.000 0.273 217 N C -1.015 174.196 175.510 -0.498 0.000 1.173 217 N CA 0.080 53.036 53.050 -0.157 0.000 0.967 217 N CB 0.112 38.537 38.487 -0.103 0.000 1.109 217 N HN 0.353 nan 8.380 nan 0.000 0.453 218 F N -0.501 119.434 119.950 -0.025 0.000 2.577 218 F HA 0.313 4.840 4.527 -0.000 0.000 0.318 218 F C 0.776 176.581 175.800 0.008 0.000 1.065 218 F CA -0.918 57.046 58.000 -0.060 0.000 0.929 218 F CB 1.160 40.072 39.000 -0.146 0.000 1.237 218 F HN 0.189 nan 8.300 nan 0.000 0.468 219 S N 1.295 117.101 115.700 0.177 0.000 2.558 219 S HA 0.335 4.805 4.470 0.000 0.000 0.291 219 S C 0.233 174.934 174.600 0.169 0.000 1.306 219 S CA -0.545 57.731 58.200 0.127 0.000 1.056 219 S CB 0.434 63.680 63.200 0.076 0.000 0.836 219 S HN 0.781 nan 8.310 nan 0.000 0.504 220 A N 2.283 125.187 122.820 0.139 0.000 2.425 220 A HA 0.634 4.954 4.320 0.000 0.000 0.242 220 A C 1.093 178.762 177.584 0.142 0.000 1.077 220 A CA 0.307 52.433 52.037 0.148 0.000 0.781 220 A CB -0.794 18.279 19.000 0.120 0.000 1.020 220 A HN 2.005 nan 8.150 nan 0.000 0.494 221 G N -0.628 108.272 108.800 0.167 0.000 2.756 221 G HA2 0.167 4.128 3.960 0.000 0.000 0.678 221 G HA3 0.167 4.128 3.960 0.000 0.000 0.678 221 G C 0.099 175.118 174.900 0.199 0.000 1.349 221 G CA -0.089 45.115 45.100 0.174 0.000 0.847 221 G HN 1.660 nan 8.290 nan 0.000 0.548 222 T N -0.413 114.248 114.554 0.179 0.000 2.898 222 T HA 0.661 5.011 4.350 0.000 0.000 0.301 222 T C 0.910 175.608 174.700 -0.005 0.000 1.049 222 T CA 1.223 63.348 62.100 0.041 0.000 1.095 222 T CB 0.276 69.114 68.868 -0.050 0.000 0.976 222 T HN 2.254 nan 8.240 nan 0.000 0.539 223 S N 1.753 117.413 115.700 -0.067 0.000 2.705 223 S HA 0.419 4.889 4.470 0.000 0.000 0.280 223 S C -0.190 174.325 174.600 -0.142 0.000 1.174 223 S CA -0.410 57.731 58.200 -0.098 0.000 0.823 223 S CB 1.328 64.448 63.200 -0.133 0.000 1.162 223 S HN 0.715 nan 8.310 nan 0.000 0.487 224 D N -0.411 119.907 120.400 -0.136 0.000 2.328 224 D HA 0.068 4.708 4.640 0.000 0.000 0.226 224 D C 0.602 176.818 176.300 -0.139 0.000 1.066 224 D CA -0.320 53.605 54.000 -0.124 0.000 0.861 224 D CB -0.301 40.444 40.800 -0.090 0.000 0.912 224 D HN 0.541 nan 8.370 nan 0.000 0.521 225 R N 1.217 121.582 120.500 -0.226 0.000 2.570 225 R HA -0.012 4.328 4.340 0.000 0.000 0.277 225 R C 0.044 176.264 176.300 -0.133 0.000 1.039 225 R CA -0.170 55.747 56.100 -0.306 0.000 1.065 225 R CB 0.478 30.323 30.300 -0.757 0.000 0.964 225 R HN 0.027 nan 8.270 nan 0.000 0.428 226 E N 1.847 122.009 120.200 -0.064 0.000 2.398 226 E HA 0.016 4.366 4.350 0.000 0.000 0.263 226 E C -0.183 176.512 176.600 0.158 0.000 1.046 226 E CA 0.122 56.552 56.400 0.051 0.000 0.908 226 E CB 0.945 30.679 29.700 0.057 0.000 0.963 226 E HN 0.565 nan 8.360 nan 0.000 0.431 227 S N 1.417 117.217 115.700 0.166 0.000 2.563 227 S HA 0.085 4.555 4.470 0.000 0.000 0.284 227 S C 0.610 175.281 174.600 0.117 0.000 1.331 227 S CA -0.103 58.148 58.200 0.084 0.000 1.047 227 S CB 0.192 63.356 63.200 -0.060 0.000 0.859 227 S HN 0.278 nan 8.310 nan 0.000 0.514 228 I N 3.109 123.688 120.570 0.015 0.000 2.328 228 I HA 0.302 4.472 4.170 0.000 0.000 0.287 228 I C -0.913 175.232 176.117 0.048 0.000 1.012 228 I CA -0.229 61.139 61.300 0.113 0.000 1.195 228 I CB 0.496 38.570 38.000 0.124 0.000 1.350 228 I HN 0.424 nan 8.210 nan 0.000 0.464 229 F N 7.481 127.536 119.950 0.174 0.000 2.408 229 F HA 0.531 5.058 4.527 0.000 0.000 0.344 229 F C 0.043 175.977 175.800 0.223 0.000 1.112 229 F CA -0.438 57.639 58.000 0.128 0.000 1.096 229 F CB 1.002 40.033 39.000 0.051 0.000 1.129 229 F HN 0.292 nan 8.300 nan 0.000 0.486 230 F N 1.309 121.363 119.950 0.173 0.000 2.662 230 F HA 0.504 5.031 4.527 -0.000 0.000 0.312 230 F C -1.511 174.361 175.800 0.121 0.000 1.113 230 F CA -1.231 56.851 58.000 0.137 0.000 0.951 230 F CB 1.410 40.479 39.000 0.115 0.000 1.344 230 F HN 0.297 nan 8.300 nan 0.000 0.462 231 N N 0.970 119.819 118.700 0.249 0.000 2.424 231 N HA 0.163 4.903 4.740 0.000 0.000 0.271 231 N C 0.627 176.316 175.510 0.299 0.000 0.985 231 N CA 0.306 53.423 53.050 0.112 0.000 0.921 231 N CB 2.111 40.659 38.487 0.102 0.000 1.149 231 N HN 0.900 nan 8.380 nan 0.000 0.492 232 S N 2.635 118.454 115.700 0.199 0.000 2.442 232 S HA -0.131 4.339 4.470 0.000 0.000 0.236 232 S C 1.115 175.906 174.600 0.318 0.000 1.007 232 S CA 0.975 59.394 58.200 0.365 0.000 0.965 232 S CB -0.576 62.792 63.200 0.279 0.000 0.773 232 S HN 0.732 nan 8.310 nan 0.000 0.504 233 H N 0.907 120.026 119.070 0.082 0.000 2.555 233 H HA 0.210 4.766 4.556 -0.000 0.000 0.269 233 H C 1.044 176.406 175.328 0.057 0.000 0.988 233 H CA 0.318 56.375 56.048 0.014 0.000 1.178 233 H CB 0.034 29.761 29.762 -0.058 0.000 1.373 233 H HN 0.413 nan 8.280 nan 0.000 0.588 234 N N 0.013 118.848 118.700 0.225 0.000 2.336 234 N HA -0.013 4.727 4.740 0.000 0.000 0.189 234 N C 1.253 176.849 175.510 0.143 0.000 1.113 234 N CA 0.241 53.390 53.050 0.164 0.000 0.858 234 N CB 1.066 39.653 38.487 0.166 0.000 0.970 234 N HN 0.180 nan 8.380 nan 0.000 0.471 235 V N -0.961 119.055 119.914 0.170 0.000 2.908 235 V HA 0.154 4.274 4.120 0.000 0.000 0.240 235 V C 1.128 177.274 176.094 0.086 0.000 1.117 235 V CA 0.818 63.188 62.300 0.117 0.000 1.133 235 V CB 0.431 32.325 31.823 0.119 0.000 0.857 235 V HN 0.041 nan 8.190 nan 0.000 0.478 236 S N -0.694 115.068 115.700 0.103 0.000 2.749 236 S HA 0.315 4.785 4.470 0.000 0.000 0.246 236 S C 0.364 174.984 174.600 0.034 0.000 1.023 236 S CA -0.368 57.870 58.200 0.063 0.000 1.012 236 S CB 0.214 63.459 63.200 0.075 0.000 0.942 236 S HN 0.382 nan 8.310 nan 0.000 0.531 237 K N 2.267 122.681 120.400 0.023 0.000 2.107 237 K HA 0.340 4.660 4.320 0.000 0.000 0.251 237 K C -2.555 174.045 176.600 0.000 0.000 1.012 237 K CA -1.966 54.312 56.287 -0.015 0.000 0.920 237 K CB 0.079 32.551 32.500 -0.047 0.000 1.033 237 K HN -0.002 nan 8.250 nan 0.000 0.478 241 S N 0.194 115.909 115.700 0.024 0.000 2.564 241 S HA 0.518 4.988 4.470 0.000 0.000 0.141 241 S C -0.207 174.408 174.600 0.024 0.000 1.474 241 S CA -0.415 57.796 58.200 0.018 0.000 1.236 241 S CB 0.235 63.443 63.200 0.012 0.000 1.481 241 S HN 0.990 nan 8.310 nan 0.000 0.397 242 S N 0.615 116.333 115.700 0.030 0.000 2.652 242 S HA 0.512 4.982 4.470 0.000 0.000 0.270 242 S C 1.174 175.786 174.600 0.020 0.000 1.243 242 S CA -0.258 57.964 58.200 0.035 0.000 0.999 242 S CB 1.260 64.493 63.200 0.054 0.000 0.973 242 S HN 0.871 nan 8.310 nan 0.000 0.544 243 V N 1.743 121.671 119.914 0.023 0.000 2.720 243 V HA -0.058 4.062 4.120 0.000 0.000 0.256 243 V C 1.864 177.960 176.094 0.003 0.000 1.082 243 V CA 1.553 63.859 62.300 0.011 0.000 1.101 243 V CB -0.987 30.846 31.823 0.017 0.000 0.693 243 V HN 0.842 nan 8.190 nan 0.000 0.479 244 L N 0.441 121.674 121.223 0.017 0.000 2.362 244 L HA -0.065 4.275 4.340 0.000 0.000 0.219 244 L C 2.300 179.158 176.870 -0.021 0.000 1.134 244 L CA 1.767 56.616 54.840 0.016 0.000 0.807 244 L CB -0.620 41.433 42.059 -0.009 0.000 0.927 244 L HN 0.610 nan 8.230 nan 0.000 0.447 245 T N -4.669 109.872 114.554 -0.023 0.000 3.086 245 T HA 0.102 4.452 4.350 0.000 0.000 0.250 245 T C 0.546 175.219 174.700 -0.045 0.000 1.074 245 T CA -0.285 61.797 62.100 -0.031 0.000 0.988 245 T CB -0.039 68.822 68.868 -0.012 0.000 0.988 245 T HN 0.198 nan 8.240 nan 0.000 0.530 246 E N 1.582 121.751 120.200 -0.052 0.000 2.115 246 E HA 0.429 4.779 4.350 0.000 0.000 0.282 246 E C -0.569 175.980 176.600 -0.085 0.000 0.987 246 E CA -0.532 55.836 56.400 -0.053 0.000 0.797 246 E CB 1.289 30.966 29.700 -0.039 0.000 1.086 246 E HN 0.412 nan 8.360 nan 0.000 0.397 247 L N 3.766 124.947 121.223 -0.071 0.000 2.499 247 L HA -0.055 4.285 4.340 0.000 0.000 0.273 247 L C 1.099 177.919 176.870 -0.083 0.000 1.195 247 L CA 0.024 54.813 54.840 -0.084 0.000 0.882 247 L CB 0.361 42.406 42.059 -0.023 0.000 1.133 247 L HN 0.622 nan 8.230 nan 0.000 0.483 248 D N 1.801 122.130 120.400 -0.118 0.000 2.194 248 D HA -0.043 4.597 4.640 0.000 0.000 0.204 248 D C 0.587 176.854 176.300 -0.054 0.000 0.964 248 D CA 1.366 55.310 54.000 -0.093 0.000 0.846 248 D CB 0.358 41.087 40.800 -0.120 0.000 0.962 248 D HN 0.360 nan 8.370 nan 0.000 0.490 249 K N 0.233 120.609 120.400 -0.041 0.000 2.501 249 K HA 0.276 4.596 4.320 0.000 0.000 0.252 249 K C -1.567 175.055 176.600 0.037 0.000 0.934 249 K CA -0.589 55.694 56.287 -0.007 0.000 0.797 249 K CB 1.909 34.402 32.500 -0.012 0.000 1.270 249 K HN -0.312 nan 8.250 nan 0.000 0.431 250 I N 5.032 125.643 120.570 0.068 0.000 2.312 250 I HA 0.302 4.472 4.170 0.000 0.000 0.291 250 I C -0.182 176.044 176.117 0.183 0.000 1.031 250 I CA 0.164 61.563 61.300 0.165 0.000 1.293 250 I CB 0.091 38.141 38.000 0.083 0.000 1.403 250 I HN 0.822 nan 8.210 nan 0.000 0.484 251 E N 4.593 124.947 120.200 0.257 0.000 2.403 251 E HA 0.600 4.950 4.350 0.000 0.000 0.280 251 E C -0.247 176.390 176.600 0.063 0.000 1.101 251 E CA -0.789 55.708 56.400 0.161 0.000 0.856 251 E CB 1.368 31.106 29.700 0.063 0.000 1.303 251 E HN 0.701 nan 8.360 nan 0.000 0.441 252 G N -0.213 108.609 108.800 0.037 0.000 2.584 252 G HA2 -0.168 3.792 3.960 0.000 0.000 0.229 252 G HA3 -0.168 3.792 3.960 0.000 0.000 0.229 252 G C -0.677 174.174 174.900 -0.082 0.000 1.320 252 G CA -0.428 44.634 45.100 -0.063 0.000 0.891 252 G HN 0.872 nan 8.290 nan 0.000 0.573 253 V N 0.626 120.440 119.914 -0.167 0.000 2.461 253 V HA 0.574 4.694 4.120 0.000 0.000 0.275 253 V C -0.207 175.738 176.094 -0.249 0.000 1.047 253 V CA 0.255 62.496 62.300 -0.099 0.000 0.955 253 V CB 0.743 32.523 31.823 -0.071 0.000 0.988 253 V HN 0.562 nan 8.190 nan 0.000 0.471 254 F N 3.831 123.792 119.950 0.017 0.000 2.513 254 F HA 0.591 5.118 4.527 0.000 0.000 0.358 254 F C 0.370 176.191 175.800 0.035 0.000 1.118 254 F CA -0.349 57.673 58.000 0.036 0.000 1.037 254 F CB 1.339 40.358 39.000 0.031 0.000 1.276 254 F HN 0.415 nan 8.300 nan 0.000 0.446 255 E N 2.212 122.518 120.200 0.176 0.000 2.383 255 E HA 0.439 4.789 4.350 0.000 0.000 0.275 255 E C -0.686 175.918 176.600 0.007 0.000 0.918 255 E CA -1.063 55.384 56.400 0.079 0.000 0.764 255 E CB 2.789 32.484 29.700 -0.008 0.000 1.252 255 E HN 0.512 nan 8.360 nan 0.000 0.449 256 R N 1.083 121.526 120.500 -0.095 0.000 2.560 256 R HA 0.408 4.748 4.340 0.000 0.000 0.270 256 R C -2.052 174.009 176.300 -0.399 0.000 1.074 256 R CA -1.573 54.276 56.100 -0.418 0.000 1.140 256 R CB -0.026 30.143 30.300 -0.218 0.000 1.073 256 R HN 0.178 nan 8.270 nan 0.000 0.527 257 P HA -0.025 nan 4.420 nan 0.000 0.272 257 P C -0.552 176.785 177.300 0.062 0.000 1.223 257 P CA -0.218 62.806 63.100 -0.127 0.000 0.784 257 P CB 0.702 32.337 31.700 -0.108 0.000 0.923 258 S N 0.994 116.887 115.700 0.322 0.000 2.531 258 S HA 0.031 4.501 4.470 0.000 0.000 0.279 258 S C 0.947 175.544 174.600 -0.004 0.000 1.305 258 S CA -0.309 57.945 58.200 0.090 0.000 1.058 258 S CB -0.291 62.934 63.200 0.041 0.000 0.899 258 S HN 0.273 nan 8.310 nan 0.000 0.493 259 D N 3.933 124.354 120.400 0.034 0.000 2.178 259 D HA -0.083 4.557 4.640 0.000 0.000 0.202 259 D C 1.606 177.927 176.300 0.036 0.000 0.974 259 D CA 1.130 55.181 54.000 0.084 0.000 0.841 259 D CB 0.068 40.960 40.800 0.154 0.000 0.953 259 D HN 0.768 nan 8.370 nan 0.000 0.478 260 E N 0.369 120.570 120.200 0.001 0.000 2.058 260 E HA -0.138 4.212 4.350 0.000 0.000 0.194 260 E C 2.294 178.845 176.600 -0.083 0.000 0.997 260 E CA 0.732 57.118 56.400 -0.024 0.000 0.801 260 E CB 0.143 29.827 29.700 -0.026 0.000 0.746 260 E HN 0.072 nan 8.360 nan 0.000 0.450 261 V N 1.226 121.040 119.914 -0.166 0.000 2.358 261 V HA -0.248 3.872 4.120 0.000 0.000 0.246 261 V C 2.225 178.174 176.094 -0.243 0.000 1.047 261 V CA 1.490 63.624 62.300 -0.276 0.000 1.035 261 V CB -0.342 31.105 31.823 -0.627 0.000 0.658 261 V HN 0.256 nan 8.190 nan 0.000 0.452 262 I N -0.578 119.843 120.570 -0.248 0.000 2.226 262 I HA -0.235 3.935 4.170 0.000 0.000 0.245 262 I C 2.759 178.711 176.117 -0.275 0.000 1.100 262 I CA 1.531 62.634 61.300 -0.329 0.000 1.374 262 I CB -0.424 37.245 38.000 -0.553 0.000 1.057 262 I HN 0.200 nan 8.210 nan 0.000 0.413 263 R N 0.843 121.263 120.500 -0.132 0.000 2.091 263 R HA -0.219 4.121 4.340 0.000 0.000 0.238 263 R C 2.227 178.518 176.300 -0.015 0.000 1.136 263 R CA 1.953 58.050 56.100 -0.006 0.000 0.959 263 R CB -0.441 29.907 30.300 0.079 0.000 0.856 263 R HN 0.599 nan 8.270 nan 0.000 0.437 264 E N 0.902 121.078 120.200 -0.040 0.000 2.107 264 E HA -0.163 4.187 4.350 0.000 0.000 0.191 264 E C 2.041 178.631 176.600 -0.018 0.000 0.982 264 E CA 0.866 57.251 56.400 -0.025 0.000 0.809 264 E CB -0.377 29.298 29.700 -0.041 0.000 0.756 264 E HN 0.279 nan 8.360 nan 0.000 0.459 265 L N 1.278 122.471 121.223 -0.050 0.000 2.046 265 L HA -0.171 4.169 4.340 0.000 0.000 0.208 265 L C 2.934 179.826 176.870 0.038 0.000 1.077 265 L CA 1.401 56.227 54.840 -0.023 0.000 0.747 265 L CB -0.500 41.521 42.059 -0.063 0.000 0.896 265 L HN 0.242 nan 8.230 nan 0.000 0.432 266 S N -0.204 115.512 115.700 0.026 0.000 2.356 266 S HA -0.202 4.268 4.470 0.000 0.000 0.223 266 S C 2.154 176.851 174.600 0.162 0.000 1.032 266 S CA 1.295 59.583 58.200 0.146 0.000 1.005 266 S CB -0.092 63.141 63.200 0.056 0.000 0.867 266 S HN 0.292 nan 8.310 nan 0.000 0.449 267 R N 0.496 121.051 120.500 0.091 0.000 2.083 267 R HA -0.058 4.282 4.340 0.000 0.000 0.237 267 R C 2.635 178.975 176.300 0.066 0.000 1.137 267 R CA 1.441 57.589 56.100 0.080 0.000 0.951 267 R CB -0.640 29.695 30.300 0.059 0.000 0.851 267 R HN 0.520 nan 8.270 nan 0.000 0.434 268 A N 0.891 123.746 122.820 0.057 0.000 1.930 268 A HA -0.086 4.234 4.320 0.000 0.000 0.217 268 A C 2.164 179.756 177.584 0.012 0.000 1.175 268 A CA 0.998 53.068 52.037 0.054 0.000 0.627 268 A CB -0.379 18.664 19.000 0.071 0.000 0.815 268 A HN 0.162 nan 8.150 nan 0.000 0.443 269 L N -1.174 120.046 121.223 -0.005 0.000 2.027 269 L HA -0.141 4.199 4.340 0.000 0.000 0.206 269 L C 2.862 179.621 176.870 -0.185 0.000 1.074 269 L CA 1.314 56.081 54.840 -0.123 0.000 0.745 269 L CB -0.430 41.513 42.059 -0.192 0.000 0.898 269 L HN 0.319 nan 8.230 nan 0.000 0.433 270 R N -0.538 119.910 120.500 -0.087 0.000 2.081 270 R HA -0.217 4.123 4.340 0.000 0.000 0.235 270 R C 2.326 178.613 176.300 -0.021 0.000 1.131 270 R CA 1.450 57.521 56.100 -0.049 0.000 0.960 270 R CB -0.238 30.119 30.300 0.094 0.000 0.856 270 R HN 0.227 nan 8.270 nan 0.000 0.436 271 Q N 0.200 120.003 119.800 0.006 0.000 2.123 271 Q HA -0.013 4.327 4.340 0.000 0.000 0.199 271 Q C 1.793 177.788 176.000 -0.009 0.000 0.966 271 Q CA 1.833 57.645 55.803 0.015 0.000 0.845 271 Q CB -0.027 28.733 28.738 0.037 0.000 0.907 271 Q HN 0.340 nan 8.270 nan 0.000 0.439 272 A N -0.659 122.144 122.820 -0.030 0.000 1.930 272 A HA 0.040 4.360 4.320 0.000 0.000 0.215 272 A C 1.879 179.428 177.584 -0.058 0.000 1.176 272 A CA 0.859 52.867 52.037 -0.047 0.000 0.632 272 A CB -0.264 18.702 19.000 -0.058 0.000 0.819 272 A HN 0.404 nan 8.150 nan 0.000 0.445 273 L N -1.950 119.223 121.223 -0.083 0.000 2.463 273 L HA 0.235 4.575 4.340 0.000 0.000 0.219 273 L C 1.639 178.471 176.870 -0.063 0.000 1.088 273 L CA 0.661 55.447 54.840 -0.090 0.000 0.849 273 L CB 0.185 42.150 42.059 -0.157 0.000 1.012 273 L HN 0.567 nan 8.230 nan 0.000 0.468 274 G N 0.924 109.693 108.800 -0.052 0.000 2.143 274 G HA2 -0.247 3.713 3.960 0.000 0.000 0.248 274 G HA3 -0.247 3.713 3.960 0.000 0.000 0.248 274 G C 0.314 175.210 174.900 -0.006 0.000 0.991 274 G CA 0.289 45.385 45.100 -0.006 0.000 0.689 274 G HN 0.233 nan 8.290 nan 0.000 0.522 275 V N -1.660 118.198 119.914 -0.094 0.000 3.083 275 V HA 0.891 5.011 4.120 0.000 0.000 0.306 275 V C 1.042 177.147 176.094 0.018 0.000 1.077 275 V CA 0.860 63.098 62.300 -0.103 0.000 1.073 275 V CB 1.582 33.185 31.823 -0.367 0.000 1.081 275 V HN 1.215 nan 8.190 nan 0.000 0.474 276 S N 1.256 117.043 115.700 0.145 0.000 2.761 276 S HA 0.341 4.811 4.470 0.000 0.000 0.273 276 S C 0.147 174.858 174.600 0.185 0.000 1.073 276 S CA -0.256 58.017 58.200 0.123 0.000 1.048 276 S CB -0.213 62.917 63.200 -0.117 0.000 0.955 276 S HN 0.578 nan 8.310 nan 0.000 0.500 277 L N 3.552 124.887 121.223 0.186 0.000 2.313 277 L HA 0.745 5.085 4.340 0.000 0.000 0.273 277 L C -0.939 176.147 176.870 0.360 0.000 1.028 277 L CA -0.754 54.146 54.840 0.099 0.000 0.871 277 L CB 0.533 42.355 42.059 -0.394 0.000 1.242 277 L HN 0.553 nan 8.230 nan 0.000 0.434 278 F N 0.095 120.144 119.950 0.164 0.000 2.741 278 F HA 0.920 5.448 4.527 0.000 0.000 0.313 278 F C -0.317 175.531 175.800 0.081 0.000 1.153 278 F CA -0.985 57.084 58.000 0.116 0.000 0.931 278 F CB 1.454 40.490 39.000 0.060 0.000 1.335 278 F HN 0.183 nan 8.300 nan 0.000 0.460 279 G N 0.982 109.813 108.800 0.051 0.000 2.524 279 G HA2 0.718 4.678 3.960 0.000 0.000 0.310 279 G HA3 0.718 4.678 3.960 0.000 0.000 0.310 279 G C -1.857 173.021 174.900 -0.036 0.000 1.279 279 G CA -1.110 43.877 45.100 -0.187 0.000 0.974 279 G HN 0.785 nan 8.290 nan 0.000 0.484 280 I N 1.112 121.591 120.570 -0.152 0.000 2.436 280 I HA 0.272 4.442 4.170 0.000 0.000 0.289 280 I C -1.191 174.839 176.117 -0.145 0.000 1.010 280 I CA -0.919 60.344 61.300 -0.061 0.000 1.098 280 I CB 2.375 40.348 38.000 -0.045 0.000 1.266 280 I HN 0.196 nan 8.210 nan 0.000 0.434 281 D N 7.268 127.607 120.400 -0.102 0.000 2.317 281 D HA 0.507 5.147 4.640 0.000 0.000 0.234 281 D C -0.308 175.937 176.300 -0.091 0.000 1.112 281 D CA 0.085 54.017 54.000 -0.113 0.000 0.840 281 D CB 1.544 42.291 40.800 -0.087 0.000 1.078 281 D HN 0.291 nan 8.370 nan 0.000 0.486 282 I N 3.538 124.077 120.570 -0.052 0.000 2.441 282 I HA 0.430 4.600 4.170 0.000 0.000 0.295 282 I C 0.294 176.418 176.117 0.012 0.000 0.994 282 I CA -0.980 60.314 61.300 -0.011 0.000 1.144 282 I CB 1.491 39.522 38.000 0.051 0.000 1.314 282 I HN 0.219 nan 8.210 nan 0.000 0.445 283 I N 3.810 124.334 120.570 -0.077 0.000 2.785 283 I HA 0.579 4.749 4.170 0.000 0.000 0.302 283 I C -1.150 174.931 176.117 -0.060 0.000 1.069 283 I CA -0.909 60.322 61.300 -0.116 0.000 1.045 283 I CB 2.463 40.145 38.000 -0.530 0.000 1.236 283 I HN 0.253 nan 8.210 nan 0.000 0.429 284 I N 3.896 124.471 120.570 0.008 0.000 2.330 284 I HA 0.239 4.409 4.170 0.000 0.000 0.289 284 I C 0.088 176.180 176.117 -0.042 0.000 1.001 284 I CA -0.281 60.972 61.300 -0.077 0.000 1.193 284 I CB 0.916 38.863 38.000 -0.088 0.000 1.345 284 I HN 0.721 nan 8.210 nan 0.000 0.461 285 N N 6.042 124.703 118.700 -0.065 0.000 2.411 285 N HA -0.114 4.626 4.740 0.000 0.000 0.265 285 N C 0.986 176.464 175.510 -0.053 0.000 1.266 285 N CA 0.302 53.331 53.050 -0.036 0.000 0.889 285 N CB 0.576 39.044 38.487 -0.031 0.000 1.069 285 N HN 0.542 nan 8.380 nan 0.000 0.476 286 N N 3.370 122.036 118.700 -0.056 0.000 2.521 286 N HA -0.100 4.640 4.740 0.000 0.000 0.188 286 N C 0.622 176.084 175.510 -0.080 0.000 1.146 286 N CA 0.970 53.947 53.050 -0.122 0.000 0.893 286 N CB 0.141 38.506 38.487 -0.204 0.000 0.975 286 N HN 0.634 nan 8.380 nan 0.000 0.451 287 Q N -0.534 119.244 119.800 -0.037 0.000 2.387 287 Q HA 0.049 4.389 4.340 0.000 0.000 0.208 287 Q C 1.633 177.624 176.000 -0.014 0.000 0.935 287 Q CA 1.463 57.256 55.803 -0.017 0.000 0.891 287 Q CB 0.237 28.977 28.738 0.004 0.000 1.007 287 Q HN 0.595 nan 8.270 nan 0.000 0.548 288 T N -3.390 111.155 114.554 -0.014 0.000 3.054 288 T HA 0.187 4.537 4.350 0.000 0.000 0.259 288 T C 1.519 176.207 174.700 -0.019 0.000 1.092 288 T CA 0.784 62.878 62.100 -0.009 0.000 1.121 288 T CB 0.377 69.244 68.868 -0.001 0.000 0.912 288 T HN 0.449 nan 8.240 nan 0.000 0.489 289 G N 1.236 110.010 108.800 -0.043 0.000 2.184 289 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 289 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 289 G C -0.047 174.789 174.900 -0.106 0.000 0.975 289 G CA 0.329 45.385 45.100 -0.073 0.000 0.642 289 G HN 0.708 nan 8.290 nan 0.000 0.536 290 Q N -0.091 119.678 119.800 -0.053 0.000 2.394 290 Q HA 0.449 4.789 4.340 0.000 0.000 0.248 290 Q C -0.046 175.913 176.000 -0.068 0.000 0.992 290 Q CA -0.274 55.527 55.803 -0.003 0.000 0.888 290 Q CB 0.410 29.165 28.738 0.027 0.000 1.257 290 Q HN 0.637 nan 8.270 nan 0.000 0.462 291 H N -0.176 118.869 119.070 -0.041 0.000 2.548 291 H HA 0.479 5.035 4.556 0.000 0.000 0.331 291 H C -0.779 174.508 175.328 -0.068 0.000 1.093 291 H CA -0.187 55.829 56.048 -0.054 0.000 1.367 291 H CB 1.114 30.838 29.762 -0.063 0.000 1.455 291 H HN 0.613 nan 8.280 nan 0.000 0.519 292 A N 3.263 126.087 122.820 0.007 0.000 2.330 292 A HA 0.492 4.812 4.320 0.000 0.000 0.313 292 A C -0.811 176.717 177.584 -0.093 0.000 1.124 292 A CA -0.764 51.235 52.037 -0.064 0.000 0.774 292 A CB 0.806 19.735 19.000 -0.118 0.000 1.198 292 A HN 0.532 nan 8.150 nan 0.000 0.465 293 V N 4.341 124.189 119.914 -0.109 0.000 2.408 293 V HA 0.166 4.286 4.120 0.000 0.000 0.267 293 V C 0.999 176.951 176.094 -0.235 0.000 1.047 293 V CA 0.393 62.613 62.300 -0.133 0.000 0.937 293 V CB 0.365 32.126 31.823 -0.104 0.000 0.999 293 V HN 0.840 nan 8.190 nan 0.000 0.472 294 I N 0.124 120.561 120.570 -0.222 0.000 4.057 294 I HA 0.557 4.727 4.170 0.000 0.000 0.334 294 I C 0.219 176.232 176.117 -0.173 0.000 1.308 294 I CA 0.292 61.415 61.300 -0.296 0.000 1.125 294 I CB 0.614 38.469 38.000 -0.242 0.000 1.034 294 I HN 0.545 nan 8.210 nan 0.000 0.401 295 D N 0.922 121.291 120.400 -0.051 0.000 2.787 295 D HA 0.471 5.111 4.640 0.000 0.000 0.215 295 D C -1.672 174.672 176.300 0.073 0.000 1.246 295 D CA -0.347 53.711 54.000 0.096 0.000 0.798 295 D CB 2.734 43.584 40.800 0.083 0.000 1.649 295 D HN 0.226 nan 8.370 nan 0.000 0.507 296 I N 2.391 123.033 120.570 0.121 0.000 2.533 296 I HA 0.547 4.718 4.170 0.000 0.000 0.290 296 I C -1.475 174.728 176.117 0.143 0.000 1.056 296 I CA -0.571 60.804 61.300 0.127 0.000 1.057 296 I CB 1.307 39.374 38.000 0.111 0.000 1.240 296 I HN 0.337 nan 8.210 nan 0.000 0.423 297 N N 5.421 124.228 118.700 0.177 0.000 2.258 297 N HA 0.659 5.399 4.740 0.000 0.000 0.299 297 N C -0.940 174.710 175.510 0.233 0.000 1.047 297 N CA -0.640 52.523 53.050 0.187 0.000 0.814 297 N CB 2.107 40.698 38.487 0.174 0.000 1.413 297 N HN 0.644 nan 8.380 nan 0.000 0.478 298 A N 1.816 124.757 122.820 0.202 0.000 2.401 298 A HA 0.298 4.618 4.320 0.000 0.000 0.259 298 A C 0.161 177.950 177.584 0.341 0.000 1.103 298 A CA -0.152 52.029 52.037 0.241 0.000 0.789 298 A CB -0.520 18.571 19.000 0.152 0.000 1.035 298 A HN 0.973 nan 8.150 nan 0.000 0.491 299 F N 1.595 121.674 119.950 0.215 0.000 2.594 299 F HA -0.173 4.354 4.527 0.000 0.000 0.208 299 F C -1.589 174.335 175.800 0.206 0.000 1.032 299 F CA -0.202 57.957 58.000 0.265 0.000 0.877 299 F CB -0.422 38.677 39.000 0.166 0.000 0.814 299 F HN 0.536 nan 8.300 nan 0.000 0.844 300 P HA 0.070 nan 4.420 nan 0.000 0.296 300 P C 0.861 178.223 177.300 0.103 0.000 1.295 300 P CA 0.716 63.914 63.100 0.163 0.000 0.754 300 P CB 0.358 32.117 31.700 0.100 0.000 1.311 301 G N -2.474 106.310 108.800 -0.027 0.000 2.551 301 G HA2 -0.129 3.832 3.960 0.000 0.000 0.216 301 G HA3 -0.129 3.832 3.960 0.000 0.000 0.216 301 G C -0.086 174.669 174.900 -0.241 0.000 1.137 301 G CA 0.043 45.091 45.100 -0.086 0.000 0.798 301 G HN 0.457 nan 8.290 nan 0.000 0.536 302 Y N 0.254 120.102 120.300 -0.754 0.000 4.177 302 Y HA -0.187 4.363 4.550 -0.000 0.000 0.227 302 Y C 0.594 175.951 175.900 -0.904 0.000 1.154 302 Y CA 0.405 57.733 58.100 -1.286 0.000 1.887 302 Y CB -2.235 35.683 38.460 -0.903 0.000 1.594 302 Y HN 0.297 nan 8.280 nan 0.000 0.668 303 E N 0.693 120.560 120.200 -0.555 0.000 2.351 303 E HA 0.300 4.650 4.350 0.000 0.000 0.266 303 E C 1.316 177.813 176.600 -0.171 0.000 1.031 303 E CA 0.885 57.135 56.400 -0.249 0.000 0.911 303 E CB 0.628 30.257 29.700 -0.118 0.000 0.986 303 E HN 0.572 nan 8.360 nan 0.000 0.446 304 G N 2.196 110.930 108.800 -0.110 0.000 2.179 304 G HA2 -0.254 3.706 3.960 0.000 0.000 0.220 304 G HA3 -0.254 3.706 3.960 0.000 0.000 0.220 304 G C 0.206 175.102 174.900 -0.007 0.000 0.990 304 G CA -0.131 44.958 45.100 -0.018 0.000 0.646 304 G HN 0.427 nan 8.290 nan 0.000 0.517 305 V N 2.003 121.866 119.914 -0.085 0.000 2.406 305 V HA 0.631 4.751 4.120 0.000 0.000 0.272 305 V C 0.840 176.919 176.094 -0.025 0.000 1.043 305 V CA -0.015 62.278 62.300 -0.012 0.000 0.915 305 V CB 1.439 33.270 31.823 0.014 0.000 0.988 305 V HN 0.321 nan 8.190 nan 0.000 0.466 306 S N 3.044 118.745 115.700 0.001 0.000 2.652 306 S HA 0.393 4.863 4.470 0.000 0.000 0.270 306 S C 0.760 175.357 174.600 -0.005 0.000 1.243 306 S CA -0.512 57.674 58.200 -0.023 0.000 0.999 306 S CB 0.696 63.886 63.200 -0.017 0.000 0.973 306 S HN 0.924 nan 8.310 nan 0.000 0.544 307 E N -0.664 119.515 120.200 -0.034 0.000 3.496 307 E HA -0.261 4.089 4.350 0.000 0.000 0.300 307 E C 0.376 176.974 176.600 -0.004 0.000 0.877 307 E CA 0.615 57.000 56.400 -0.025 0.000 1.050 307 E CB -1.621 28.059 29.700 -0.033 0.000 1.532 307 E HN 0.695 nan 8.360 nan 0.000 0.447 308 F N 0.360 120.217 119.950 -0.155 0.000 2.095 308 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 308 F C 2.025 177.827 175.800 0.003 0.000 1.104 308 F CA 2.127 60.027 58.000 -0.167 0.000 1.232 308 F CB -0.270 38.574 39.000 -0.260 0.000 0.987 308 F HN 0.096 nan 8.300 nan 0.000 0.475 309 F N -0.047 119.828 119.950 -0.125 0.000 2.134 309 F HA -0.264 4.263 4.527 -0.000 0.000 0.299 309 F C 2.440 178.214 175.800 -0.042 0.000 1.097 309 F CA 1.173 59.140 58.000 -0.055 0.000 1.264 309 F CB -0.956 38.133 39.000 0.149 0.000 1.001 309 F HN -0.041 nan 8.300 nan 0.000 0.479 310 T N -0.652 113.975 114.554 0.121 0.000 2.708 310 T HA -0.186 4.164 4.350 0.000 0.000 0.266 310 T C 1.282 175.925 174.700 -0.095 0.000 1.037 310 T CA 1.596 63.699 62.100 0.005 0.000 1.146 310 T CB -0.417 68.432 68.868 -0.032 0.000 0.865 310 T HN 0.146 nan 8.240 nan 0.000 0.435 311 D N 0.882 121.191 120.400 -0.152 0.000 2.117 311 D HA -0.045 4.595 4.640 0.000 0.000 0.197 311 D C 2.025 178.194 176.300 -0.218 0.000 0.987 311 D CA 0.553 54.432 54.000 -0.201 0.000 0.829 311 D CB -0.450 40.241 40.800 -0.181 0.000 0.961 311 D HN 0.150 nan 8.370 nan 0.000 0.460 312 L N 0.782 121.787 121.223 -0.363 0.000 2.017 312 L HA -0.081 4.259 4.340 0.000 0.000 0.208 312 L C 2.111 178.969 176.870 -0.019 0.000 1.073 312 L CA 1.330 55.953 54.840 -0.362 0.000 0.745 312 L CB -0.700 40.810 42.059 -0.915 0.000 0.894 312 L HN 0.062 nan 8.230 nan 0.000 0.432 313 L N -0.524 120.769 121.223 0.117 0.000 2.046 313 L HA -0.229 4.111 4.340 0.000 0.000 0.208 313 L C 2.201 179.079 176.870 0.014 0.000 1.077 313 L CA 1.623 56.531 54.840 0.113 0.000 0.747 313 L CB -0.697 41.379 42.059 0.030 0.000 0.896 313 L HN 0.423 nan 8.230 nan 0.000 0.432 314 N N -0.633 118.034 118.700 -0.056 0.000 2.166 314 N HA -0.244 4.496 4.740 0.000 0.000 0.186 314 N C 1.761 177.264 175.510 -0.010 0.000 1.019 314 N CA 1.265 54.251 53.050 -0.107 0.000 0.856 314 N CB -0.473 37.763 38.487 -0.417 0.000 0.993 314 N HN 0.468 nan 8.380 nan 0.000 0.426 315 H N 0.647 119.667 119.070 -0.083 0.000 2.389 315 H HA 0.157 4.713 4.556 -0.000 0.000 0.299 315 H C 2.035 177.359 175.328 -0.007 0.000 1.081 315 H CA 1.121 57.144 56.048 -0.042 0.000 1.345 315 H CB -0.263 29.460 29.762 -0.066 0.000 1.393 315 H HN 0.135 nan 8.280 nan 0.000 0.520 316 I N 0.042 120.563 120.570 -0.082 0.000 2.226 316 I HA -0.278 3.892 4.170 0.000 0.000 0.245 316 I C 2.675 178.737 176.117 -0.091 0.000 1.100 316 I CA 1.101 62.352 61.300 -0.083 0.000 1.374 316 I CB -0.487 37.544 38.000 0.051 0.000 1.057 316 I HN 0.399 nan 8.210 nan 0.000 0.413 317 A N 0.184 122.981 122.820 -0.039 0.000 1.908 317 A HA -0.216 4.104 4.320 0.000 0.000 0.218 317 A C 2.386 179.915 177.584 -0.092 0.000 1.181 317 A CA 2.510 54.542 52.037 -0.009 0.000 0.627 317 A CB -1.074 17.962 19.000 0.060 0.000 0.818 317 A HN 0.382 nan 8.150 nan 0.000 0.445 318 T N -0.147 114.349 114.554 -0.097 0.000 2.777 318 T HA -0.116 4.234 4.350 0.000 0.000 0.266 318 T C 2.030 176.610 174.700 -0.200 0.000 1.040 318 T CA 1.979 64.012 62.100 -0.111 0.000 1.141 318 T CB -0.669 68.196 68.868 -0.006 0.000 0.868 318 T HN 0.624 nan 8.240 nan 0.000 0.444 319 V N 0.322 120.061 119.914 -0.292 0.000 2.427 319 V HA -0.034 4.086 4.120 0.000 0.000 0.248 319 V C 2.288 178.275 176.094 -0.178 0.000 1.051 319 V CA 1.407 63.565 62.300 -0.237 0.000 1.048 319 V CB -1.162 30.496 31.823 -0.274 0.000 0.666 319 V HN 0.408 nan 8.190 nan 0.000 0.456 320 L N -0.173 120.942 121.223 -0.179 0.000 2.056 320 L HA -0.159 4.181 4.340 0.000 0.000 0.207 320 L C 3.004 179.650 176.870 -0.373 0.000 1.078 320 L CA 2.246 56.990 54.840 -0.160 0.000 0.749 320 L CB -0.639 41.390 42.059 -0.050 0.000 0.901 320 L HN 0.432 nan 8.230 nan 0.000 0.433 321 Q N 0.053 119.470 119.800 -0.639 0.000 2.046 321 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 321 Q C 2.180 177.912 176.000 -0.447 0.000 0.975 321 Q CA 1.706 56.897 55.803 -1.020 0.000 0.836 321 Q CB -0.252 27.948 28.738 -0.897 0.000 0.896 321 Q HN 0.532 nan 8.270 nan 0.000 0.428 322 G N 0.919 109.564 108.800 -0.259 0.000 2.469 322 G HA2 -0.370 3.590 3.960 0.000 0.000 0.219 322 G HA3 -0.370 3.590 3.960 0.000 0.000 0.219 322 G C 1.250 176.092 174.900 -0.096 0.000 1.150 322 G CA 1.100 46.122 45.100 -0.130 0.000 0.763 322 G HN 0.489 nan 8.290 nan 0.000 0.561 323 Q N 0.003 119.742 119.800 -0.102 0.000 2.046 323 Q HA -0.083 4.257 4.340 0.000 0.000 0.200 323 Q C 2.686 178.670 176.000 -0.027 0.000 0.975 323 Q CA 1.650 57.425 55.803 -0.048 0.000 0.836 323 Q CB -0.391 28.329 28.738 -0.030 0.000 0.896 323 Q HN 0.424 nan 8.270 nan 0.000 0.428 324 S N -1.027 114.649 115.700 -0.040 0.000 2.400 324 S HA -0.124 4.346 4.470 0.000 0.000 0.232 324 S C 1.678 176.309 174.600 0.051 0.000 1.025 324 S CA 1.702 59.933 58.200 0.051 0.000 0.993 324 S CB -0.216 63.090 63.200 0.177 0.000 0.808 324 S HN 0.474 nan 8.310 nan 0.000 0.478 325 T N 0.455 115.010 114.554 0.003 0.000 3.085 325 T HA 0.567 4.917 4.350 0.000 0.000 0.264 325 T C 0.244 174.949 174.700 0.009 0.000 1.019 325 T CA 0.602 62.714 62.100 0.021 0.000 0.910 325 T CB -0.201 68.673 68.868 0.009 0.000 1.059 325 T HN 0.665 nan 8.240 nan 0.000 0.542 326 A N 1.612 124.432 122.820 0.001 0.000 2.578 326 A HA -0.130 4.190 4.320 0.000 0.000 0.298 326 A C 0.910 178.495 177.584 0.002 0.000 1.472 326 A CA 0.537 52.576 52.037 0.003 0.000 0.734 326 A CB -1.952 17.055 19.000 0.011 0.000 1.091 326 A HN 0.408 nan 8.150 nan 0.000 0.426 327 M N 0.057 119.653 119.600 -0.006 0.000 2.866 327 M HA 0.268 4.748 4.480 0.000 0.000 0.231 327 M C 1.050 177.354 176.300 0.006 0.000 1.302 327 M CA 0.527 55.827 55.300 -0.001 0.000 1.083 327 M CB -1.332 31.262 32.600 -0.009 0.000 1.499 327 M HN 1.019 nan 8.290 nan 0.000 0.451 328 A N 1.041 123.866 122.820 0.007 0.000 2.511 328 A HA 0.525 4.845 4.320 0.000 0.000 0.242 328 A C 0.697 178.290 177.584 0.015 0.000 1.069 328 A CA -0.136 51.907 52.037 0.011 0.000 0.763 328 A CB 0.152 19.157 19.000 0.009 0.000 1.001 328 A HN 0.614 nan 8.150 nan 0.000 0.498 329 A N 2.290 125.121 122.820 0.018 0.000 2.425 329 A HA 0.571 4.891 4.320 0.000 0.000 0.249 329 A C 0.564 178.158 177.584 0.016 0.000 1.084 329 A CA 0.588 52.638 52.037 0.020 0.000 0.781 329 A CB 0.232 19.246 19.000 0.024 0.000 1.019 329 A HN 1.132 nan 8.150 nan 0.000 0.490 330 T N 0.344 114.908 114.554 0.018 0.000 2.906 330 T HA 0.646 4.996 4.350 0.000 0.000 0.295 330 T C 0.582 175.293 174.700 0.018 0.000 1.075 330 T CA 1.114 63.223 62.100 0.015 0.000 1.005 330 T CB 0.853 69.728 68.868 0.013 0.000 1.136 330 T HN 2.578 nan 8.240 nan 0.000 0.498 331 G N 3.470 112.278 108.800 0.013 0.000 2.564 331 G HA2 -0.172 3.788 3.960 0.000 0.000 0.273 331 G HA3 -0.172 3.788 3.960 0.000 0.000 0.273 331 G C -0.666 174.242 174.900 0.014 0.000 1.242 331 G CA 0.287 45.396 45.100 0.015 0.000 0.951 331 G HN 0.819 nan 8.290 nan 0.000 0.564 332 D N -0.500 119.915 120.400 0.025 0.000 2.387 332 D HA 0.493 5.133 4.640 0.000 0.000 0.251 332 D C 0.848 177.185 176.300 0.061 0.000 1.141 332 D CA -0.275 53.736 54.000 0.018 0.000 0.987 332 D CB 1.156 41.969 40.800 0.022 0.000 1.116 332 D HN 0.431 nan 8.370 nan 0.000 0.491 333 V N 0.938 120.890 119.914 0.063 0.000 2.557 333 V HA 0.233 4.353 4.120 0.000 0.000 0.301 333 V C 0.442 176.670 176.094 0.223 0.000 1.026 333 V CA -0.044 62.335 62.300 0.132 0.000 1.137 333 V CB 0.342 32.254 31.823 0.148 0.000 0.917 333 V HN 0.600 nan 8.190 nan 0.000 0.484 334 A N 7.304 130.202 122.820 0.129 0.000 2.279 334 A HA 0.636 4.956 4.320 0.000 0.000 0.306 334 A C -0.117 177.502 177.584 0.058 0.000 1.300 334 A CA -0.480 51.610 52.037 0.089 0.000 0.925 334 A CB 0.055 19.089 19.000 0.056 0.000 1.152 334 A HN 0.805 nan 8.150 nan 0.000 0.544 335 L N 0.000 121.226 121.223 0.006 0.000 2.949 335 L HA 0.000 4.340 4.340 0.000 0.000 0.249 335 L CA 0.000 54.814 54.840 -0.043 0.000 0.813 335 L CB 0.000 41.953 42.059 -0.176 0.000 0.961 335 L HN 0.000 nan 8.230 nan 0.000 0.502