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 1flz_1_A DATA FIRST_RESID 2 DATA SEQUENCE ANELTWHDVL AEEKQQPHFL NTLQTVASER QSGVTIYPPQ KDVFNAFRFT DATA SEQUENCE ELGDVKVVIL GQDPYHGPGQ AHGLAFSVRP GIAIPPSLLN MYKELENTIP DATA SEQUENCE GFTRPNHGYL ESWARQGVLL LNTVLTVRAG QAHSHASLGW ETFTDKVISL DATA SEQUENCE INQHREGVVF LLWGSHAQKK GAIIDKQRHH VLKAPHPSPL SAHRGFFGCN DATA SEQUENCE HFVLANQWLE QHGETPIDWM PVLPAESE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.600 177.584 0.027 0.000 1.274 2 A CA 0.000 52.046 52.037 0.015 0.000 0.836 2 A CB 0.000 19.014 19.000 0.023 0.000 0.831 3 N N 1.016 119.733 118.700 0.029 0.000 2.231 3 N HA 0.066 4.806 4.740 0.000 0.000 0.223 3 N C -0.308 175.224 175.510 0.036 0.000 1.329 3 N CA 0.338 53.406 53.050 0.030 0.000 0.889 3 N CB 0.395 38.899 38.487 0.028 0.000 1.125 3 N HN 0.550 nan 8.380 nan 0.000 0.447 4 E N 1.705 121.919 120.200 0.023 0.000 1.936 4 E HA 0.156 4.506 4.350 0.000 0.000 0.267 4 E C -0.578 176.024 176.600 0.003 0.000 1.076 4 E CA -0.188 56.219 56.400 0.011 0.000 0.870 4 E CB 0.193 29.899 29.700 0.010 0.000 1.093 4 E HN 0.349 nan 8.360 nan 0.000 0.411 5 L N 3.576 124.788 121.223 -0.017 0.000 2.276 5 L HA 0.202 4.542 4.340 0.000 0.000 0.286 5 L C 0.648 177.449 176.870 -0.115 0.000 1.024 5 L CA -0.337 54.467 54.840 -0.059 0.000 0.826 5 L CB 1.203 43.207 42.059 -0.091 0.000 1.211 5 L HN 0.353 nan 8.230 nan 0.000 0.422 6 T N -1.788 112.740 114.554 -0.044 0.000 2.910 6 T HA 0.129 4.480 4.350 0.000 0.000 0.293 6 T C 1.143 175.880 174.700 0.062 0.000 1.015 6 T CA -0.491 61.613 62.100 0.007 0.000 1.094 6 T CB 0.880 69.807 68.868 0.098 0.000 0.968 6 T HN 0.517 nan 8.240 nan 0.000 0.521 7 W N 0.198 121.526 121.300 0.045 0.000 2.313 7 W HA -0.160 4.500 4.660 0.000 0.000 0.293 7 W C 2.522 179.073 176.519 0.053 0.000 1.216 7 W CA 1.443 58.813 57.345 0.041 0.000 1.223 7 W CB -0.616 28.904 29.460 0.100 0.000 1.138 7 W HN 0.978 nan 8.180 nan 0.000 0.535 8 H N 0.438 119.615 119.070 0.178 0.000 2.319 8 H HA -0.219 4.337 4.556 0.000 0.000 0.297 8 H C 1.671 177.018 175.328 0.032 0.000 1.097 8 H CA 1.716 57.804 56.048 0.067 0.000 1.285 8 H CB 0.043 29.834 29.762 0.047 0.000 1.368 8 H HN 0.041 nan 8.280 nan 0.000 0.495 9 D N 0.166 120.611 120.400 0.076 0.000 2.078 9 D HA -0.157 4.483 4.640 0.000 0.000 0.193 9 D C 2.407 178.696 176.300 -0.019 0.000 0.990 9 D CA 1.802 55.781 54.000 -0.035 0.000 0.827 9 D CB -0.687 40.093 40.800 -0.033 0.000 0.975 9 D HN 0.441 nan 8.370 nan 0.000 0.451 10 V N -0.706 119.208 119.914 -0.001 0.000 2.626 10 V HA -0.098 4.022 4.120 0.000 0.000 0.252 10 V C 2.448 178.570 176.094 0.047 0.000 1.067 10 V CA 1.018 63.312 62.300 -0.010 0.000 1.081 10 V CB -0.858 30.901 31.823 -0.107 0.000 0.686 10 V HN 0.099 nan 8.190 nan 0.000 0.468 11 L N 0.121 121.396 121.223 0.086 0.000 2.127 11 L HA 0.188 4.528 4.340 0.000 0.000 0.203 11 L C 2.770 179.607 176.870 -0.054 0.000 1.080 11 L CA 0.869 55.717 54.840 0.013 0.000 0.768 11 L CB -0.960 41.076 42.059 -0.039 0.000 0.924 11 L HN 0.413 nan 8.230 nan 0.000 0.444 12 A N 0.809 123.608 122.820 -0.036 0.000 2.670 12 A HA -0.460 3.861 4.320 0.000 0.000 0.276 12 A C 1.893 179.430 177.584 -0.078 0.000 1.338 12 A CA 2.521 54.522 52.037 -0.059 0.000 1.103 12 A CB -1.443 17.517 19.000 -0.066 0.000 0.491 12 A HN 0.523 nan 8.150 nan 0.000 0.413 13 E N -0.459 119.710 120.200 -0.052 0.000 2.340 13 E HA -0.460 3.890 4.350 0.000 0.000 0.246 13 E C 1.883 178.447 176.600 -0.060 0.000 1.077 13 E CA 3.144 59.520 56.400 -0.039 0.000 1.060 13 E CB -0.512 29.180 29.700 -0.013 0.000 0.935 13 E HN 0.799 nan 8.360 nan 0.000 0.495 14 E N 0.775 120.938 120.200 -0.061 0.000 2.132 14 E HA -0.310 4.040 4.350 0.000 0.000 0.218 14 E C 2.039 178.448 176.600 -0.318 0.000 1.058 14 E CA 2.499 58.838 56.400 -0.101 0.000 0.882 14 E CB -0.437 29.306 29.700 0.071 0.000 0.774 14 E HN 0.251 nan 8.360 nan 0.000 0.467 15 K N -0.447 119.711 120.400 -0.403 0.000 2.000 15 K HA -0.185 4.135 4.320 0.000 0.000 0.218 15 K C 1.867 178.318 176.600 -0.248 0.000 1.053 15 K CA 1.796 57.770 56.287 -0.523 0.000 0.946 15 K CB -0.192 32.136 32.500 -0.287 0.000 0.723 15 K HN 0.187 nan 8.250 nan 0.000 0.446 16 Q N 1.367 121.087 119.800 -0.133 0.000 2.294 16 Q HA -0.011 4.329 4.340 0.000 0.000 0.207 16 Q C -0.548 175.432 176.000 -0.033 0.000 0.887 16 Q CA 0.855 56.624 55.803 -0.057 0.000 0.987 16 Q CB -0.125 28.588 28.738 -0.041 0.000 1.101 16 Q HN 0.282 nan 8.270 nan 0.000 0.447 17 Q N -1.064 118.711 119.800 -0.043 0.000 2.413 17 Q HA 0.376 4.716 4.340 0.000 0.000 0.276 17 Q C -2.006 173.984 176.000 -0.017 0.000 1.099 17 Q CA -2.047 53.757 55.803 0.002 0.000 0.814 17 Q CB 1.448 30.230 28.738 0.073 0.000 1.379 17 Q HN -0.057 nan 8.270 nan 0.000 0.436 18 P HA -0.251 nan 4.420 nan 0.000 0.207 18 P C 1.230 178.512 177.300 -0.031 0.000 0.993 18 P CA 1.753 64.873 63.100 0.034 0.000 0.885 18 P CB -0.402 31.346 31.700 0.080 0.000 0.600 19 H N -0.741 118.348 119.070 0.033 0.000 2.200 19 H HA -0.312 4.244 4.556 0.000 0.000 0.244 19 H C 1.928 177.264 175.328 0.013 0.000 1.176 19 H CA 2.455 58.517 56.048 0.023 0.000 1.304 19 H CB -1.935 27.858 29.762 0.052 0.000 1.592 19 H HN 0.187 nan 8.280 nan 0.000 0.603 20 F N 1.763 121.088 119.950 -1.042 0.000 1.997 20 F HA -0.167 4.360 4.527 0.000 0.000 0.296 20 F C 3.143 178.688 175.800 -0.425 0.000 1.160 20 F CA 2.012 59.610 58.000 -0.670 0.000 1.176 20 F CB -0.712 37.914 39.000 -0.623 0.000 0.964 20 F HN 0.117 nan 8.300 nan 0.000 0.484 21 L N 0.298 121.442 121.223 -0.133 0.000 2.054 21 L HA -0.348 3.992 4.340 0.000 0.000 0.220 21 L C 1.300 178.029 176.870 -0.235 0.000 1.081 21 L CA 2.177 56.919 54.840 -0.163 0.000 0.780 21 L CB -1.296 40.728 42.059 -0.058 0.000 0.893 21 L HN 0.307 nan 8.230 nan 0.000 0.438 22 N N -1.250 117.332 118.700 -0.197 0.000 2.471 22 N HA -0.067 4.673 4.740 0.000 0.000 0.205 22 N C 1.099 176.447 175.510 -0.270 0.000 1.251 22 N CA 0.451 53.392 53.050 -0.181 0.000 0.843 22 N CB 0.157 38.581 38.487 -0.105 0.000 1.044 22 N HN 0.170 nan 8.380 nan 0.000 0.461 23 T N -1.052 113.240 114.554 -0.437 0.000 2.966 23 T HA 0.286 4.636 4.350 0.000 0.000 0.254 23 T C 1.402 175.695 174.700 -0.679 0.000 0.961 23 T CA -0.170 61.555 62.100 -0.625 0.000 0.915 23 T CB 0.285 68.623 68.868 -0.882 0.000 1.186 23 T HN 0.048 nan 8.240 nan 0.000 0.505 24 L N 1.016 121.870 121.223 -0.614 0.000 2.072 24 L HA -0.008 4.332 4.340 0.000 0.000 0.205 24 L C 2.622 179.327 176.870 -0.275 0.000 1.079 24 L CA 1.316 55.884 54.840 -0.453 0.000 0.752 24 L CB -0.608 41.221 42.059 -0.382 0.000 0.906 24 L HN 0.329 nan 8.230 nan 0.000 0.436 25 Q N 0.036 119.686 119.800 -0.249 0.000 2.050 25 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 25 Q C 2.242 178.144 176.000 -0.162 0.000 0.980 25 Q CA 2.296 57.997 55.803 -0.169 0.000 0.840 25 Q CB -0.465 28.188 28.738 -0.142 0.000 0.898 25 Q HN 0.626 nan 8.270 nan 0.000 0.424 26 T N -0.773 113.655 114.554 -0.211 0.000 2.720 26 T HA -0.146 4.204 4.350 0.000 0.000 0.268 26 T C 1.987 176.585 174.700 -0.171 0.000 1.037 26 T CA 1.399 63.384 62.100 -0.193 0.000 1.144 26 T CB -0.765 67.949 68.868 -0.258 0.000 0.864 26 T HN 0.016 nan 8.240 nan 0.000 0.444 27 V N 2.784 122.579 119.914 -0.197 0.000 2.238 27 V HA -0.047 4.073 4.120 0.000 0.000 0.235 27 V C 3.168 179.228 176.094 -0.057 0.000 1.037 27 V CA 1.694 63.932 62.300 -0.103 0.000 0.991 27 V CB -1.638 30.137 31.823 -0.079 0.000 0.638 27 V HN 0.638 nan 8.190 nan 0.000 0.457 28 A N -0.171 122.607 122.820 -0.070 0.000 1.957 28 A HA -0.370 3.950 4.320 0.000 0.000 0.224 28 A C 2.324 179.885 177.584 -0.039 0.000 1.287 28 A CA 3.093 55.101 52.037 -0.048 0.000 0.682 28 A CB -1.310 17.655 19.000 -0.058 0.000 0.833 28 A HN 0.573 nan 8.150 nan 0.000 0.482 29 S N 0.036 115.706 115.700 -0.050 0.000 2.502 29 S HA -0.232 4.238 4.470 0.000 0.000 0.219 29 S C 1.782 176.370 174.600 -0.020 0.000 1.064 29 S CA 1.842 60.019 58.200 -0.038 0.000 1.173 29 S CB -0.721 62.452 63.200 -0.045 0.000 1.118 29 S HN 0.844 nan 8.310 nan 0.000 0.406 30 E N 1.471 121.668 120.200 -0.006 0.000 2.208 30 E HA -0.241 4.109 4.350 0.000 0.000 0.202 30 E C 1.949 178.551 176.600 0.003 0.000 1.014 30 E CA 1.372 57.781 56.400 0.015 0.000 0.819 30 E CB -0.341 29.387 29.700 0.048 0.000 0.735 30 E HN 0.341 nan 8.360 nan 0.000 0.469 31 R N 0.413 120.913 120.500 0.001 0.000 2.105 31 R HA -0.191 4.150 4.340 0.000 0.000 0.239 31 R C 2.525 178.809 176.300 -0.026 0.000 1.135 31 R CA 1.747 57.833 56.100 -0.023 0.000 0.967 31 R CB -0.330 29.957 30.300 -0.022 0.000 0.861 31 R HN 0.430 nan 8.270 nan 0.000 0.442 32 Q N 0.254 120.042 119.800 -0.020 0.000 2.224 32 Q HA -0.052 4.289 4.340 0.000 0.000 0.203 32 Q C 0.784 176.773 176.000 -0.018 0.000 0.970 32 Q CA 1.193 56.984 55.803 -0.020 0.000 0.865 32 Q CB 0.217 28.943 28.738 -0.020 0.000 0.922 32 Q HN 0.139 nan 8.270 nan 0.000 0.445 33 S N -0.406 115.284 115.700 -0.017 0.000 2.754 33 S HA 0.206 4.676 4.470 0.000 0.000 0.223 33 S C 0.894 175.482 174.600 -0.019 0.000 0.951 33 S CA 0.411 58.601 58.200 -0.015 0.000 0.954 33 S CB 0.276 63.469 63.200 -0.012 0.000 0.780 33 S HN 0.724 nan 8.310 nan 0.000 0.509 34 G N 0.774 109.560 108.800 -0.023 0.000 2.729 34 G HA2 -0.305 3.655 3.960 0.000 0.000 0.216 34 G HA3 -0.305 3.655 3.960 0.000 0.000 0.216 34 G C 0.250 175.125 174.900 -0.042 0.000 1.252 34 G CA -0.242 44.842 45.100 -0.028 0.000 0.751 34 G HN 0.457 nan 8.290 nan 0.000 0.527 35 V N 3.514 123.403 119.914 -0.043 0.000 2.886 35 V HA 0.177 4.297 4.120 0.000 0.000 0.294 35 V C 1.522 177.552 176.094 -0.107 0.000 1.219 35 V CA 1.566 63.829 62.300 -0.063 0.000 1.334 35 V CB -0.037 31.758 31.823 -0.047 0.000 0.828 35 V HN 1.292 nan 8.190 nan 0.000 0.480 36 T N 5.679 120.144 114.554 -0.149 0.000 2.814 36 T HA 0.603 4.953 4.350 0.000 0.000 0.297 36 T C -0.482 173.949 174.700 -0.448 0.000 0.956 36 T CA -0.718 61.220 62.100 -0.271 0.000 1.123 36 T CB 0.705 69.427 68.868 -0.244 0.000 0.902 36 T HN 0.369 nan 8.240 nan 0.000 0.528 37 I N 3.093 123.367 120.570 -0.493 0.000 2.509 37 I HA 0.349 4.519 4.170 0.000 0.000 0.293 37 I C -0.801 174.979 176.117 -0.561 0.000 1.020 37 I CA -1.098 59.924 61.300 -0.463 0.000 1.088 37 I CB 1.895 39.800 38.000 -0.158 0.000 1.267 37 I HN 0.741 nan 8.210 nan 0.000 0.430 38 Y N 5.840 126.119 120.300 -0.035 0.000 2.360 38 Y HA 0.464 5.014 4.550 0.000 0.000 0.337 38 Y C -2.209 173.651 175.900 -0.067 0.000 1.039 38 Y CA -2.136 55.946 58.100 -0.030 0.000 1.109 38 Y CB 1.781 40.233 38.460 -0.014 0.000 1.201 38 Y HN 0.353 nan 8.280 nan 0.000 0.458 39 P HA 0.299 nan 4.420 nan 0.000 0.289 39 P C -2.709 174.646 177.300 0.091 0.000 1.300 39 P CA -2.271 60.932 63.100 0.171 0.000 0.828 39 P CB 0.398 32.159 31.700 0.102 0.000 1.235 40 P HA -0.058 nan 4.420 nan 0.000 0.267 40 P C 0.999 178.321 177.300 0.037 0.000 1.201 40 P CA 0.316 63.451 63.100 0.058 0.000 0.775 40 P CB 0.228 31.971 31.700 0.072 0.000 0.854 41 Q N 3.023 122.838 119.800 0.025 0.000 2.173 41 Q HA -0.268 4.072 4.340 0.000 0.000 0.208 41 Q C 1.281 177.309 176.000 0.047 0.000 0.989 41 Q CA 2.309 58.128 55.803 0.027 0.000 0.872 41 Q CB -0.938 27.818 28.738 0.031 0.000 0.909 41 Q HN 0.457 nan 8.270 nan 0.000 0.420 42 K N -0.051 120.382 120.400 0.056 0.000 2.442 42 K HA -0.056 4.265 4.320 0.000 0.000 0.198 42 K C 0.717 177.363 176.600 0.076 0.000 1.042 42 K CA 1.364 57.692 56.287 0.069 0.000 0.958 42 K CB 0.188 32.726 32.500 0.063 0.000 0.766 42 K HN 0.256 nan 8.250 nan 0.000 0.474 43 D N 0.288 120.727 120.400 0.064 0.000 2.388 43 D HA 0.026 4.666 4.640 0.000 0.000 0.208 43 D C 1.782 178.078 176.300 -0.007 0.000 1.035 43 D CA 0.160 54.200 54.000 0.066 0.000 0.875 43 D CB 0.091 40.954 40.800 0.106 0.000 0.984 43 D HN -0.050 nan 8.370 nan 0.000 0.508 44 V N 0.970 120.836 119.914 -0.080 0.000 2.242 44 V HA -0.316 3.804 4.120 0.000 0.000 0.257 44 V C 1.818 177.646 176.094 -0.442 0.000 1.073 44 V CA 1.807 63.915 62.300 -0.321 0.000 1.058 44 V CB -0.649 30.914 31.823 -0.433 0.000 0.664 44 V HN 0.174 nan 8.190 nan 0.000 0.451 45 F N -0.482 119.487 119.950 0.030 0.000 2.727 45 F HA 0.224 4.752 4.527 0.000 0.000 0.302 45 F C 1.829 177.695 175.800 0.110 0.000 1.097 45 F CA 0.089 58.165 58.000 0.128 0.000 1.330 45 F CB -0.788 38.231 39.000 0.033 0.000 1.084 45 F HN 0.055 nan 8.300 nan 0.000 0.578 46 N N 1.589 120.345 118.700 0.092 0.000 2.297 46 N HA -0.360 4.380 4.740 0.000 0.000 0.198 46 N C 1.973 177.367 175.510 -0.193 0.000 0.934 46 N CA 1.838 54.832 53.050 -0.093 0.000 0.936 46 N CB -0.532 37.981 38.487 0.044 0.000 1.065 46 N HN 0.371 nan 8.380 nan 0.000 0.645 47 A N 0.023 122.843 122.820 -0.001 0.000 1.852 47 A HA -0.191 4.129 4.320 0.000 0.000 0.217 47 A C 2.033 179.537 177.584 -0.134 0.000 1.215 47 A CA 1.995 53.993 52.037 -0.065 0.000 0.641 47 A CB -1.398 17.432 19.000 -0.282 0.000 0.838 47 A HN 0.384 nan 8.150 nan 0.000 0.450 48 F N -0.347 119.499 119.950 -0.173 0.000 2.323 48 F HA -0.211 4.316 4.527 0.000 0.000 0.301 48 F C 2.502 178.204 175.800 -0.164 0.000 1.060 48 F CA 1.530 59.316 58.000 -0.358 0.000 1.398 48 F CB -0.324 38.230 39.000 -0.743 0.000 1.075 48 F HN 0.158 nan 8.300 nan 0.000 0.540 49 R N -0.398 120.048 120.500 -0.091 0.000 2.062 49 R HA -0.045 4.295 4.340 0.000 0.000 0.226 49 R C 2.067 178.241 176.300 -0.209 0.000 1.125 49 R CA 1.463 57.413 56.100 -0.251 0.000 0.966 49 R CB -0.443 29.529 30.300 -0.547 0.000 0.861 49 R HN 0.276 nan 8.270 nan 0.000 0.433 50 F N -0.485 119.537 119.950 0.121 0.000 2.234 50 F HA -0.023 4.504 4.527 0.000 0.000 0.296 50 F C 1.417 177.288 175.800 0.118 0.000 1.089 50 F CA 0.381 58.445 58.000 0.108 0.000 1.343 50 F CB 0.051 39.100 39.000 0.081 0.000 1.040 50 F HN -0.054 nan 8.300 nan 0.000 0.498 51 T N -0.153 114.576 114.554 0.292 0.000 2.815 51 T HA 0.351 4.701 4.350 0.000 0.000 0.289 51 T C -0.893 174.022 174.700 0.358 0.000 1.000 51 T CA -0.717 61.534 62.100 0.253 0.000 0.958 51 T CB 1.242 70.229 68.868 0.200 0.000 0.944 51 T HN 0.062 nan 8.240 nan 0.000 0.442 52 E N 3.816 124.194 120.200 0.296 0.000 2.301 52 E HA 0.328 4.678 4.350 0.000 0.000 0.275 52 E C 1.382 177.980 176.600 -0.004 0.000 1.030 52 E CA -0.717 55.869 56.400 0.311 0.000 0.852 52 E CB 1.099 30.910 29.700 0.185 0.000 1.060 52 E HN 0.663 nan 8.360 nan 0.000 0.401 53 L N 4.169 125.017 121.223 -0.624 0.000 2.085 53 L HA -0.214 4.126 4.340 0.000 0.000 0.218 53 L C 1.678 178.320 176.870 -0.379 0.000 1.080 53 L CA 2.914 57.215 54.840 -0.899 0.000 0.776 53 L CB -0.771 40.307 42.059 -1.636 0.000 0.891 53 L HN 0.745 nan 8.230 nan 0.000 0.437 54 G N -1.056 107.592 108.800 -0.252 0.000 2.453 54 G HA2 -0.254 3.706 3.960 0.000 0.000 0.215 54 G HA3 -0.254 3.706 3.960 0.000 0.000 0.215 54 G C 1.096 175.960 174.900 -0.061 0.000 1.201 54 G CA 0.743 45.773 45.100 -0.117 0.000 0.784 54 G HN 0.514 nan 8.290 nan 0.000 0.545 55 D N 0.578 120.959 120.400 -0.031 0.000 2.407 55 D HA -0.008 4.632 4.640 0.000 0.000 0.234 55 D C 0.766 177.062 176.300 -0.006 0.000 1.029 55 D CA 0.124 54.124 54.000 0.000 0.000 0.937 55 D CB -0.013 40.807 40.800 0.034 0.000 0.882 55 D HN 0.058 nan 8.370 nan 0.000 0.531 56 V N 1.647 121.540 119.914 -0.035 0.000 2.421 56 V HA -0.028 4.092 4.120 0.000 0.000 0.271 56 V C 1.457 177.514 176.094 -0.062 0.000 1.031 56 V CA 0.417 62.689 62.300 -0.046 0.000 1.032 56 V CB 1.067 32.847 31.823 -0.071 0.000 1.009 56 V HN -0.011 nan 8.190 nan 0.000 0.477 57 K N 3.418 123.775 120.400 -0.071 0.000 2.286 57 K HA 0.295 4.615 4.320 0.000 0.000 0.203 57 K C -0.031 176.479 176.600 -0.151 0.000 1.078 57 K CA 0.544 56.786 56.287 -0.075 0.000 0.957 57 K CB 0.865 33.333 32.500 -0.054 0.000 1.018 57 K HN 0.495 nan 8.250 nan 0.000 0.484 58 V N 1.438 121.247 119.914 -0.175 0.000 2.914 58 V HA 0.384 4.504 4.120 0.000 0.000 0.314 58 V C -0.707 175.217 176.094 -0.284 0.000 1.084 58 V CA -0.990 61.158 62.300 -0.254 0.000 0.963 58 V CB 2.435 34.177 31.823 -0.135 0.000 1.025 58 V HN -0.178 nan 8.190 nan 0.000 0.432 59 V N 3.873 123.540 119.914 -0.412 0.000 2.443 59 V HA 0.503 4.623 4.120 0.000 0.000 0.293 59 V C -0.591 175.340 176.094 -0.271 0.000 1.021 59 V CA -0.243 61.873 62.300 -0.307 0.000 0.848 59 V CB 1.649 33.258 31.823 -0.355 0.000 0.998 59 V HN 0.701 nan 8.190 nan 0.000 0.424 60 I N 5.939 126.392 120.570 -0.196 0.000 2.321 60 I HA 0.414 4.584 4.170 0.000 0.000 0.291 60 I C -0.554 175.473 176.117 -0.151 0.000 0.998 60 I CA -0.390 60.720 61.300 -0.317 0.000 1.227 60 I CB 1.552 39.407 38.000 -0.242 0.000 1.368 60 I HN 0.432 nan 8.210 nan 0.000 0.466 61 L N 7.601 128.711 121.223 -0.190 0.000 2.318 61 L HA 0.715 5.055 4.340 0.000 0.000 0.277 61 L C 0.186 177.146 176.870 0.151 0.000 1.008 61 L CA 0.197 55.040 54.840 0.004 0.000 0.846 61 L CB 0.911 42.987 42.059 0.029 0.000 1.220 61 L HN 0.606 nan 8.230 nan 0.000 0.423 62 G N 2.683 111.625 108.800 0.237 0.000 2.882 62 G HA2 0.376 4.336 3.960 0.000 0.000 0.164 62 G HA3 0.376 4.336 3.960 0.000 0.000 0.164 62 G C 0.035 174.979 174.900 0.074 0.000 1.429 62 G CA 0.579 45.855 45.100 0.293 0.000 1.059 62 G HN 0.717 nan 8.290 nan 0.000 0.581 63 Q N -2.295 117.444 119.800 -0.100 0.000 1.897 63 Q HA 0.162 4.502 4.340 0.000 0.000 0.200 63 Q C -0.937 174.931 176.000 -0.219 0.000 0.677 63 Q CA 0.486 56.227 55.803 -0.104 0.000 0.808 63 Q CB 0.698 29.415 28.738 -0.034 0.000 1.229 63 Q HN 0.519 nan 8.270 nan 0.000 0.421 64 D N 0.883 121.089 120.400 -0.323 0.000 2.977 64 D HA 0.390 5.030 4.640 0.000 0.000 0.220 64 D C -2.612 173.466 176.300 -0.371 0.000 1.267 64 D CA -1.721 52.081 54.000 -0.329 0.000 0.884 64 D CB 2.038 42.637 40.800 -0.335 0.000 1.667 64 D HN -0.043 nan 8.370 nan 0.000 0.536 65 P HA 0.054 nan 4.420 nan 0.000 0.278 65 P C -0.621 176.513 177.300 -0.277 0.000 1.270 65 P CA -0.136 62.749 63.100 -0.358 0.000 0.800 65 P CB 0.186 31.744 31.700 -0.236 0.000 1.142 66 Y N -0.055 120.101 120.300 -0.241 0.000 2.526 66 Y HA 0.063 4.613 4.550 0.000 0.000 0.330 66 Y C 1.688 177.429 175.900 -0.264 0.000 1.156 66 Y CA 0.387 58.302 58.100 -0.309 0.000 1.419 66 Y CB -0.528 37.769 38.460 -0.271 0.000 1.250 66 Y HN 0.439 nan 8.280 nan 0.000 0.540 67 H N -0.103 118.980 119.070 0.022 0.000 2.610 67 H HA 0.463 5.019 4.556 0.000 0.000 0.302 67 H C 0.504 175.751 175.328 -0.135 0.000 1.063 67 H CA -0.509 55.550 56.048 0.018 0.000 1.159 67 H CB -0.268 29.515 29.762 0.036 0.000 1.427 67 H HN 0.571 nan 8.280 nan 0.000 0.553 68 G N 0.314 108.914 108.800 -0.332 0.000 2.471 68 G HA2 0.456 4.416 3.960 0.000 0.000 0.332 68 G HA3 0.456 4.416 3.960 0.000 0.000 0.332 68 G C -2.884 171.575 174.900 -0.735 0.000 1.176 68 G CA -2.383 42.498 45.100 -0.365 0.000 0.949 68 G HN 0.067 nan 8.290 nan 0.000 0.488 69 P HA 0.217 nan 4.420 nan 0.000 0.276 69 P C 0.957 178.125 177.300 -0.220 0.000 1.243 69 P CA 1.033 63.969 63.100 -0.273 0.000 0.768 69 P CB 1.180 32.849 31.700 -0.051 0.000 0.856 70 G N 3.033 111.733 108.800 -0.167 0.000 2.245 70 G HA2 -0.340 3.620 3.960 0.000 0.000 0.264 70 G HA3 -0.340 3.620 3.960 0.000 0.000 0.264 70 G C 1.011 175.848 174.900 -0.106 0.000 0.985 70 G CA 0.453 45.498 45.100 -0.092 0.000 0.625 70 G HN 0.529 nan 8.290 nan 0.000 0.536 71 Q N 0.591 120.275 119.800 -0.192 0.000 1.856 71 Q HA 0.248 4.588 4.340 0.000 0.000 0.228 71 Q C 1.950 178.011 176.000 0.103 0.000 0.987 71 Q CA 0.963 56.687 55.803 -0.132 0.000 0.873 71 Q CB -0.468 28.109 28.738 -0.269 0.000 0.928 71 Q HN 1.214 nan 8.270 nan 0.000 0.425 72 A N 2.124 125.010 122.820 0.110 0.000 2.561 72 A HA -0.021 4.300 4.320 0.000 0.000 0.251 72 A C 0.131 177.848 177.584 0.222 0.000 1.062 72 A CA 0.753 52.893 52.037 0.171 0.000 0.761 72 A CB -0.605 18.437 19.000 0.071 0.000 0.986 72 A HN 0.708 nan 8.150 nan 0.000 0.510 73 H N 0.415 119.542 119.070 0.096 0.000 2.885 73 H HA 0.485 5.041 4.556 0.000 0.000 0.254 73 H C 0.910 176.320 175.328 0.136 0.000 1.185 73 H CA 0.260 56.384 56.048 0.128 0.000 1.029 73 H CB 0.113 29.979 29.762 0.174 0.000 1.743 73 H HN 1.360 nan 8.280 nan 0.000 0.632 74 G N 0.995 109.700 108.800 -0.158 0.000 2.176 74 G HA2 -0.264 3.696 3.960 0.000 0.000 0.253 74 G HA3 -0.264 3.696 3.960 0.000 0.000 0.253 74 G C -0.064 174.702 174.900 -0.223 0.000 0.979 74 G CA 0.212 45.210 45.100 -0.171 0.000 0.641 74 G HN 0.373 nan 8.290 nan 0.000 0.530 75 L N 1.443 122.408 121.223 -0.430 0.000 2.283 75 L HA 0.619 4.959 4.340 0.000 0.000 0.281 75 L C 1.289 178.061 176.870 -0.164 0.000 1.033 75 L CA -0.366 54.325 54.840 -0.247 0.000 0.848 75 L CB 1.330 43.235 42.059 -0.256 0.000 1.226 75 L HN 0.383 nan 8.230 nan 0.000 0.429 76 A N 4.306 127.056 122.820 -0.117 0.000 2.513 76 A HA -0.048 4.273 4.320 0.000 0.000 0.293 76 A C 0.558 178.211 177.584 0.116 0.000 1.260 76 A CA 0.761 52.719 52.037 -0.131 0.000 1.059 76 A CB -1.182 17.811 19.000 -0.012 0.000 0.913 76 A HN 0.854 nan 8.150 nan 0.000 0.542 77 F N -0.473 119.324 119.950 -0.255 0.000 2.099 77 F HA -0.184 4.343 4.527 0.000 0.000 0.431 77 F C 1.001 176.797 175.800 -0.007 0.000 0.541 77 F CA 0.829 58.676 58.000 -0.254 0.000 1.899 77 F CB -1.910 37.032 39.000 -0.096 0.000 2.607 77 F HN 0.709 nan 8.300 nan 0.000 0.251 78 S N 0.734 116.541 115.700 0.178 0.000 2.632 78 S HA 0.778 5.248 4.470 0.000 0.000 0.271 78 S C -0.111 174.855 174.600 0.610 0.000 1.260 78 S CA 0.239 58.637 58.200 0.331 0.000 1.010 78 S CB 1.595 64.972 63.200 0.294 0.000 0.965 78 S HN 0.965 nan 8.310 nan 0.000 0.534 79 V N 1.747 121.921 119.914 0.433 0.000 3.102 79 V HA 0.717 4.837 4.120 0.000 0.000 0.312 79 V C -0.258 175.789 176.094 -0.079 0.000 1.135 79 V CA -1.282 61.126 62.300 0.179 0.000 1.022 79 V CB 1.471 33.341 31.823 0.078 0.000 1.056 79 V HN 0.989 nan 8.190 nan 0.000 0.436 80 R N 1.587 121.913 120.500 -0.290 0.000 2.652 80 R HA 0.380 4.720 4.340 0.000 0.000 0.271 80 R C -1.766 174.352 176.300 -0.304 0.000 1.129 80 R CA -1.231 54.603 56.100 -0.442 0.000 1.200 80 R CB 0.124 30.180 30.300 -0.406 0.000 1.146 80 R HN 0.553 nan 8.270 nan 0.000 0.581 81 P HA -0.114 nan 4.420 nan 0.000 0.215 81 P C 1.044 178.267 177.300 -0.128 0.000 1.157 81 P CA 1.378 64.326 63.100 -0.253 0.000 0.868 81 P CB -0.171 31.336 31.700 -0.321 0.000 0.788 82 G N -1.440 107.280 108.800 -0.133 0.000 2.990 82 G HA2 0.068 4.028 3.960 0.000 0.000 0.206 82 G HA3 0.068 4.028 3.960 0.000 0.000 0.206 82 G C 0.337 175.197 174.900 -0.067 0.000 1.169 82 G CA 0.112 45.161 45.100 -0.084 0.000 0.819 82 G HN 0.177 nan 8.290 nan 0.000 0.517 83 I N 0.278 120.808 120.570 -0.067 0.000 2.707 83 I HA 0.569 4.739 4.170 0.000 0.000 0.309 83 I C 0.381 176.476 176.117 -0.037 0.000 1.001 83 I CA -1.372 59.890 61.300 -0.064 0.000 1.129 83 I CB 2.048 39.995 38.000 -0.088 0.000 1.308 83 I HN -0.029 nan 8.210 nan 0.000 0.466 84 A N 5.482 128.268 122.820 -0.057 0.000 2.276 84 A HA 0.624 4.945 4.320 0.000 0.000 0.300 84 A C -0.119 177.427 177.584 -0.063 0.000 1.235 84 A CA -0.514 51.498 52.037 -0.042 0.000 0.867 84 A CB -0.462 18.509 19.000 -0.048 0.000 1.137 84 A HN 0.601 nan 8.150 nan 0.000 0.527 85 I N 4.573 125.141 120.570 -0.003 0.000 2.919 85 I HA 0.029 4.199 4.170 0.000 0.000 0.299 85 I C -1.815 174.265 176.117 -0.062 0.000 1.221 85 I CA -0.022 61.278 61.300 0.000 0.000 1.424 85 I CB -0.024 38.045 38.000 0.115 0.000 1.358 85 I HN 0.427 nan 8.210 nan 0.000 0.551 86 P HA 0.321 nan 4.420 nan 0.000 0.290 86 P C -2.100 175.159 177.300 -0.068 0.000 1.283 86 P CA -1.886 61.108 63.100 -0.176 0.000 0.869 86 P CB 0.761 32.201 31.700 -0.432 0.000 1.100 87 P HA -0.357 nan 4.420 nan 0.000 0.229 87 P C 1.436 178.711 177.300 -0.042 0.000 1.073 87 P CA 2.225 65.313 63.100 -0.019 0.000 1.022 87 P CB -0.758 30.932 31.700 -0.017 0.000 0.752 88 S N -0.953 114.749 115.700 0.002 0.000 2.359 88 S HA -0.184 4.286 4.470 0.000 0.000 0.223 88 S C 1.945 176.448 174.600 -0.162 0.000 1.039 88 S CA 1.407 59.578 58.200 -0.049 0.000 1.042 88 S CB -1.176 62.170 63.200 0.243 0.000 0.915 88 S HN 0.129 nan 8.310 nan 0.000 0.439 89 L N 1.075 122.259 121.223 -0.065 0.000 2.093 89 L HA -0.077 4.263 4.340 0.000 0.000 0.208 89 L C 2.135 178.777 176.870 -0.381 0.000 1.085 89 L CA 0.974 55.637 54.840 -0.295 0.000 0.755 89 L CB -0.396 41.496 42.059 -0.278 0.000 0.904 89 L HN 0.336 nan 8.230 nan 0.000 0.435 90 L N -0.138 121.017 121.223 -0.112 0.000 1.978 90 L HA -0.344 3.996 4.340 0.000 0.000 0.218 90 L C 2.331 179.267 176.870 0.110 0.000 1.075 90 L CA 1.792 56.674 54.840 0.071 0.000 0.767 90 L CB -0.892 41.218 42.059 0.085 0.000 0.890 90 L HN 0.389 nan 8.230 nan 0.000 0.434 91 N N -0.411 118.318 118.700 0.048 0.000 2.149 91 N HA -0.199 4.542 4.740 0.000 0.000 0.188 91 N C 1.822 177.452 175.510 0.199 0.000 1.019 91 N CA 1.441 54.596 53.050 0.174 0.000 0.857 91 N CB -0.321 37.995 38.487 -0.286 0.000 0.997 91 N HN 0.337 nan 8.380 nan 0.000 0.426 92 M N -0.243 119.307 119.600 -0.083 0.000 2.082 92 M HA -0.236 4.244 4.480 0.000 0.000 0.258 92 M C 1.863 178.229 176.300 0.111 0.000 1.071 92 M CA 1.669 57.005 55.300 0.059 0.000 1.103 92 M CB -0.896 31.648 32.600 -0.094 0.000 1.307 92 M HN 0.212 nan 8.290 nan 0.000 0.409 93 Y N 0.406 120.717 120.300 0.018 0.000 2.139 93 Y HA -0.343 4.207 4.550 0.000 0.000 0.282 93 Y C 2.619 178.440 175.900 -0.132 0.000 1.179 93 Y CA 1.012 59.056 58.100 -0.093 0.000 1.161 93 Y CB -0.405 38.086 38.460 0.052 0.000 0.970 93 Y HN 0.275 nan 8.280 nan 0.000 0.511 94 K N 0.145 120.666 120.400 0.202 0.000 2.020 94 K HA -0.231 4.089 4.320 0.000 0.000 0.212 94 K C 1.882 178.447 176.600 -0.058 0.000 1.050 94 K CA 1.750 58.073 56.287 0.060 0.000 0.929 94 K CB -0.188 32.338 32.500 0.044 0.000 0.714 94 K HN 0.327 nan 8.250 nan 0.000 0.443 95 E N 0.716 120.964 120.200 0.081 0.000 2.110 95 E HA -0.160 4.191 4.350 0.000 0.000 0.193 95 E C 1.796 178.155 176.600 -0.401 0.000 0.988 95 E CA 0.822 57.160 56.400 -0.104 0.000 0.804 95 E CB -0.042 29.635 29.700 -0.039 0.000 0.745 95 E HN 0.346 nan 8.360 nan 0.000 0.458 96 L N 0.473 121.316 121.223 -0.633 0.000 2.675 96 L HA -0.079 4.261 4.340 0.000 0.000 0.238 96 L C 1.760 178.147 176.870 -0.806 0.000 1.155 96 L CA 0.603 54.785 54.840 -1.098 0.000 0.881 96 L CB -0.115 40.940 42.059 -1.673 0.000 1.008 96 L HN 0.111 nan 8.230 nan 0.000 0.443 97 E N -0.544 119.439 120.200 -0.362 0.000 2.419 97 E HA -0.016 4.334 4.350 0.000 0.000 0.197 97 E C 1.498 178.031 176.600 -0.113 0.000 0.920 97 E CA -0.013 56.307 56.400 -0.135 0.000 1.085 97 E CB 0.372 30.046 29.700 -0.043 0.000 1.084 97 E HN 0.340 nan 8.360 nan 0.000 0.490 98 N N 0.354 118.966 118.700 -0.146 0.000 2.519 98 N HA -0.107 4.633 4.740 0.000 0.000 0.186 98 N C 1.271 176.722 175.510 -0.099 0.000 1.062 98 N CA 1.654 54.632 53.050 -0.121 0.000 0.910 98 N CB -0.148 38.247 38.487 -0.153 0.000 0.958 98 N HN 0.260 nan 8.380 nan 0.000 0.445 99 T N -2.309 112.170 114.554 -0.124 0.000 3.058 99 T HA 0.307 4.657 4.350 0.000 0.000 0.247 99 T C 1.002 175.680 174.700 -0.038 0.000 0.987 99 T CA -0.316 61.736 62.100 -0.081 0.000 1.062 99 T CB 0.546 69.371 68.868 -0.070 0.000 1.048 99 T HN -0.097 nan 8.240 nan 0.000 0.468 100 I N 3.214 123.749 120.570 -0.059 0.000 2.764 100 I HA 0.311 4.481 4.170 0.000 0.000 0.294 100 I C -2.339 173.838 176.117 0.099 0.000 1.045 100 I CA -2.279 59.055 61.300 0.057 0.000 1.340 100 I CB 0.218 38.290 38.000 0.120 0.000 1.436 100 I HN 0.012 nan 8.210 nan 0.000 0.567 101 P HA 0.149 nan 4.420 nan 0.000 0.281 101 P C 0.447 177.811 177.300 0.107 0.000 1.286 101 P CA 0.122 63.279 63.100 0.093 0.000 0.772 101 P CB 0.546 32.293 31.700 0.078 0.000 0.862 102 G N 3.135 111.987 108.800 0.086 0.000 2.305 102 G HA2 -0.289 3.671 3.960 0.000 0.000 0.287 102 G HA3 -0.289 3.671 3.960 0.000 0.000 0.287 102 G C -0.227 174.732 174.900 0.097 0.000 1.036 102 G CA -0.324 44.817 45.100 0.068 0.000 0.887 102 G HN 0.549 nan 8.290 nan 0.000 0.505 103 F N 1.771 121.714 119.950 -0.011 0.000 2.396 103 F HA 0.612 5.139 4.527 0.000 0.000 0.343 103 F C 0.797 176.569 175.800 -0.047 0.000 1.104 103 F CA 0.094 58.082 58.000 -0.019 0.000 1.161 103 F CB 1.424 40.416 39.000 -0.013 0.000 1.146 103 F HN 0.273 nan 8.300 nan 0.000 0.522 104 T N 5.291 119.777 114.554 -0.113 0.000 2.890 104 T HA 0.349 4.699 4.350 0.000 0.000 0.295 104 T C -0.248 174.300 174.700 -0.253 0.000 0.993 104 T CA -1.149 60.921 62.100 -0.051 0.000 0.979 104 T CB 1.049 69.834 68.868 -0.137 0.000 0.967 104 T HN 0.930 nan 8.240 nan 0.000 0.441 105 R N 2.993 123.571 120.500 0.131 0.000 2.829 105 R HA 0.127 4.467 4.340 0.000 0.000 0.267 105 R C -2.485 173.570 176.300 -0.408 0.000 0.985 105 R CA -0.549 55.482 56.100 -0.116 0.000 1.128 105 R CB -0.946 29.199 30.300 -0.259 0.000 1.010 105 R HN 0.405 nan 8.270 nan 0.000 0.449 106 P HA 0.168 nan 4.420 nan 0.000 0.304 106 P C -0.967 176.129 177.300 -0.340 0.000 1.310 106 P CA -0.662 62.150 63.100 -0.481 0.000 0.796 106 P CB 0.535 31.815 31.700 -0.701 0.000 1.297 107 N N -1.086 117.486 118.700 -0.214 0.000 2.453 107 N HA 0.088 4.828 4.740 0.000 0.000 0.270 107 N C -0.011 175.526 175.510 0.045 0.000 1.195 107 N CA -0.444 52.570 53.050 -0.060 0.000 0.902 107 N CB -0.630 37.851 38.487 -0.009 0.000 1.186 107 N HN 0.478 nan 8.380 nan 0.000 0.510 108 H N -4.410 114.695 119.070 0.060 0.000 2.990 108 H HA 0.545 5.101 4.556 0.000 0.000 0.336 108 H C -0.836 174.607 175.328 0.191 0.000 1.306 108 H CA -1.031 55.073 56.048 0.094 0.000 1.118 108 H CB 1.142 30.948 29.762 0.072 0.000 1.856 108 H HN -0.006 nan 8.280 nan 0.000 0.538 109 G N 0.409 109.420 108.800 0.352 0.000 3.863 109 G HA2 0.062 4.022 3.960 0.000 0.000 0.290 109 G HA3 0.062 4.022 3.960 0.000 0.000 0.290 109 G C -1.049 174.034 174.900 0.304 0.000 1.018 109 G CA -0.114 45.150 45.100 0.274 0.000 0.824 109 G HN 0.442 nan 8.290 nan 0.000 0.507 110 Y N 1.604 122.075 120.300 0.285 0.000 2.452 110 Y HA 0.465 5.015 4.550 0.000 0.000 0.348 110 Y C 0.563 176.514 175.900 0.084 0.000 0.985 110 Y CA -1.213 56.942 58.100 0.092 0.000 1.214 110 Y CB 0.825 39.237 38.460 -0.081 0.000 1.136 110 Y HN -0.026 nan 8.280 nan 0.000 0.523 111 L N 6.173 127.219 121.223 -0.295 0.000 2.978 111 L HA 0.213 4.553 4.340 0.000 0.000 0.239 111 L C 1.576 178.200 176.870 -0.410 0.000 1.293 111 L CA 0.055 54.619 54.840 -0.459 0.000 1.085 111 L CB -0.020 41.618 42.059 -0.702 0.000 1.432 111 L HN 0.668 nan 8.230 nan 0.000 0.512 112 E N 1.021 120.761 120.200 -0.766 0.000 2.051 112 E HA -0.215 4.135 4.350 0.000 0.000 0.192 112 E C 2.068 178.555 176.600 -0.188 0.000 0.991 112 E CA 1.894 57.895 56.400 -0.665 0.000 0.799 112 E CB 0.232 29.416 29.700 -0.860 0.000 0.748 112 E HN 0.568 nan 8.360 nan 0.000 0.449 113 S N 0.213 115.891 115.700 -0.037 0.000 2.380 113 S HA -0.234 4.236 4.470 0.000 0.000 0.229 113 S C 1.581 176.327 174.600 0.243 0.000 1.043 113 S CA 1.304 59.578 58.200 0.124 0.000 1.038 113 S CB -0.972 62.343 63.200 0.192 0.000 0.872 113 S HN 0.410 nan 8.310 nan 0.000 0.456 114 W N 2.323 123.631 121.300 0.014 0.000 2.298 114 W HA -0.098 4.562 4.660 0.000 0.000 0.328 114 W C 3.146 179.669 176.519 0.006 0.000 1.259 114 W CA 0.572 57.945 57.345 0.046 0.000 1.251 114 W CB -1.519 28.035 29.460 0.156 0.000 1.161 114 W HN 0.406 nan 8.180 nan 0.000 0.466 115 A N 0.376 123.365 122.820 0.281 0.000 1.884 115 A HA -0.263 4.057 4.320 0.000 0.000 0.219 115 A C 2.084 179.752 177.584 0.140 0.000 1.197 115 A CA 2.358 54.503 52.037 0.180 0.000 0.637 115 A CB -0.959 18.121 19.000 0.134 0.000 0.827 115 A HN 0.313 nan 8.150 nan 0.000 0.450 116 R N 0.145 120.709 120.500 0.107 0.000 2.249 116 R HA -0.135 4.206 4.340 0.000 0.000 0.230 116 R C 0.129 176.468 176.300 0.066 0.000 1.121 116 R CA 1.243 57.402 56.100 0.097 0.000 0.997 116 R CB -0.364 29.982 30.300 0.076 0.000 0.867 116 R HN 0.811 nan 8.270 nan 0.000 0.465 117 Q N -0.077 119.747 119.800 0.039 0.000 2.916 117 Q HA 0.300 4.640 4.340 0.000 0.000 0.314 117 Q C 0.424 176.402 176.000 -0.036 0.000 1.194 117 Q CA 0.009 55.799 55.803 -0.021 0.000 1.079 117 Q CB 0.967 29.651 28.738 -0.090 0.000 1.322 117 Q HN 0.203 nan 8.270 nan 0.000 0.500 118 G N 0.776 109.578 108.800 0.004 0.000 2.320 118 G HA2 -0.313 3.647 3.960 0.000 0.000 0.291 118 G HA3 -0.313 3.647 3.960 0.000 0.000 0.291 118 G C 0.274 175.164 174.900 -0.017 0.000 0.994 118 G CA 0.524 45.623 45.100 -0.003 0.000 0.760 118 G HN 0.446 nan 8.290 nan 0.000 0.514 119 V N 0.545 120.465 119.914 0.011 0.000 2.408 119 V HA 0.401 4.522 4.120 0.000 0.000 0.267 119 V C 0.937 177.069 176.094 0.063 0.000 1.047 119 V CA -0.378 61.937 62.300 0.025 0.000 0.937 119 V CB 1.695 33.565 31.823 0.079 0.000 0.999 119 V HN 0.382 nan 8.190 nan 0.000 0.472 120 L N 6.579 127.803 121.223 0.002 0.000 2.466 120 L HA 0.356 4.697 4.340 0.000 0.000 0.248 120 L C 0.315 177.181 176.870 -0.006 0.000 1.240 120 L CA -0.296 54.542 54.840 -0.003 0.000 1.180 120 L CB -0.217 41.846 42.059 0.007 0.000 1.413 120 L HN 0.576 nan 8.230 nan 0.000 0.406 121 L N 4.266 125.531 121.223 0.070 0.000 2.694 121 L HA -0.014 4.326 4.340 0.000 0.000 0.287 121 L C -0.032 176.846 176.870 0.015 0.000 1.249 121 L CA 0.618 55.528 54.840 0.115 0.000 1.177 121 L CB -0.415 41.751 42.059 0.179 0.000 1.435 121 L HN 0.580 nan 8.230 nan 0.000 0.440 122 L N 3.508 124.728 121.223 -0.006 0.000 2.279 122 L HA 0.629 4.969 4.340 0.000 0.000 0.262 122 L C -0.496 176.353 176.870 -0.035 0.000 1.019 122 L CA -0.569 54.234 54.840 -0.060 0.000 0.823 122 L CB 2.050 44.044 42.059 -0.107 0.000 1.358 122 L HN 0.349 nan 8.230 nan 0.000 0.432 123 N N -0.510 118.147 118.700 -0.072 0.000 2.262 123 N HA 0.262 5.002 4.740 0.000 0.000 0.295 123 N C -0.022 175.476 175.510 -0.021 0.000 1.161 123 N CA 0.171 53.167 53.050 -0.090 0.000 0.767 123 N CB 2.064 40.414 38.487 -0.229 0.000 1.499 123 N HN 0.785 nan 8.380 nan 0.000 0.476 124 T N -1.865 112.699 114.554 0.017 0.000 2.809 124 T HA 0.048 4.398 4.350 0.000 0.000 0.260 124 T C 0.677 175.436 174.700 0.098 0.000 1.039 124 T CA 0.942 63.110 62.100 0.113 0.000 1.141 124 T CB -0.122 68.859 68.868 0.189 0.000 0.869 124 T HN 0.157 nan 8.240 nan 0.000 0.437 125 V N 3.276 123.159 119.914 -0.052 0.000 2.334 125 V HA 0.365 4.486 4.120 0.000 0.000 0.267 125 V C 1.147 176.893 176.094 -0.581 0.000 1.040 125 V CA -0.429 61.751 62.300 -0.200 0.000 0.866 125 V CB 0.894 32.659 31.823 -0.097 0.000 1.019 125 V HN 0.508 nan 8.190 nan 0.000 0.468 126 L N 4.220 124.713 121.223 -1.217 0.000 2.465 126 L HA 0.052 4.393 4.340 0.000 0.000 0.224 126 L C 1.157 177.444 176.870 -0.972 0.000 1.145 126 L CA 0.889 54.976 54.840 -1.256 0.000 0.834 126 L CB -0.499 40.617 42.059 -1.573 0.000 0.944 126 L HN 0.823 nan 8.230 nan 0.000 0.451 127 T N -3.692 110.371 114.554 -0.817 0.000 2.841 127 T HA 0.675 5.025 4.350 0.000 0.000 0.296 127 T C -0.854 173.834 174.700 -0.020 0.000 1.166 127 T CA -0.733 61.224 62.100 -0.239 0.000 1.007 127 T CB 2.751 71.649 68.868 0.050 0.000 1.253 127 T HN -0.217 nan 8.240 nan 0.000 0.511 128 V N 0.594 120.502 119.914 -0.009 0.000 3.098 128 V HA 0.463 4.583 4.120 0.000 0.000 0.294 128 V C 0.736 176.634 176.094 -0.327 0.000 1.351 128 V CA -0.825 61.369 62.300 -0.177 0.000 0.999 128 V CB 2.215 33.993 31.823 -0.075 0.000 1.104 128 V HN 1.048 nan 8.190 nan 0.000 0.438 129 R N 2.661 122.838 120.500 -0.538 0.000 2.369 129 R HA 0.237 4.577 4.340 0.000 0.000 0.208 129 R C 0.374 176.574 176.300 -0.166 0.000 1.030 129 R CA 1.881 57.752 56.100 -0.383 0.000 0.812 129 R CB -0.228 29.891 30.300 -0.302 0.000 0.765 129 R HN 1.501 nan 8.270 nan 0.000 0.441 130 A N -2.080 120.720 122.820 -0.034 0.000 2.104 130 A HA 0.419 4.740 4.320 0.000 0.000 0.294 130 A C 0.233 177.825 177.584 0.013 0.000 0.988 130 A CA -0.067 52.061 52.037 0.151 0.000 0.992 130 A CB 0.398 19.447 19.000 0.082 0.000 1.198 130 A HN 0.713 nan 8.150 nan 0.000 0.345 131 G N 0.817 109.577 108.800 -0.066 0.000 2.186 131 G HA2 -0.222 3.739 3.960 0.000 0.000 0.266 131 G HA3 -0.222 3.739 3.960 0.000 0.000 0.266 131 G C 0.096 174.576 174.900 -0.700 0.000 0.982 131 G CA 1.008 45.764 45.100 -0.573 0.000 0.670 131 G HN 1.038 nan 8.290 nan 0.000 0.533 132 Q N 0.179 119.710 119.800 -0.448 0.000 2.523 132 Q HA 0.659 4.999 4.340 0.000 0.000 0.251 132 Q C 0.588 176.487 176.000 -0.169 0.000 1.033 132 Q CA 0.230 55.881 55.803 -0.255 0.000 0.746 132 Q CB 1.085 29.740 28.738 -0.139 0.000 1.189 132 Q HN 0.844 nan 8.270 nan 0.000 0.508 133 A N 2.486 125.223 122.820 -0.139 0.000 2.615 133 A HA -0.022 4.298 4.320 0.000 0.000 0.230 133 A C 0.708 178.312 177.584 0.033 0.000 1.062 133 A CA 0.663 52.681 52.037 -0.031 0.000 0.758 133 A CB -0.065 18.969 19.000 0.057 0.000 0.995 133 A HN 0.937 nan 8.150 nan 0.000 0.511 134 H N 0.720 119.756 119.070 -0.056 0.000 1.453 134 H HA -0.394 4.162 4.556 0.000 0.000 0.090 134 H C 1.694 177.016 175.328 -0.009 0.000 0.593 134 H CA 3.712 59.727 56.048 -0.056 0.000 1.901 134 H CB -1.771 27.953 29.762 -0.063 0.000 2.257 134 H HN 2.029 nan 8.280 nan 0.000 0.961 135 S N 0.900 116.692 115.700 0.153 0.000 3.023 135 S HA -0.347 4.123 4.470 0.000 0.000 0.318 135 S C 0.357 175.079 174.600 0.204 0.000 1.285 135 S CA 2.614 60.867 58.200 0.087 0.000 1.050 135 S CB -1.919 61.261 63.200 -0.034 0.000 1.161 135 S HN 0.946 nan 8.310 nan 0.000 0.702 136 H N -1.499 117.617 119.070 0.076 0.000 3.591 136 H HA 0.428 4.984 4.556 0.000 0.000 0.232 136 H C 0.607 176.027 175.328 0.152 0.000 1.304 136 H CA 0.028 56.139 56.048 0.105 0.000 1.112 136 H CB 0.325 30.151 29.762 0.107 0.000 2.909 136 H HN 0.508 nan 8.280 nan 0.000 0.595 137 A N 0.763 123.716 122.820 0.221 0.000 2.708 137 A HA 0.177 4.498 4.320 0.000 0.000 0.293 137 A C 1.133 178.820 177.584 0.172 0.000 1.303 137 A CA 0.169 52.324 52.037 0.196 0.000 0.949 137 A CB -0.118 18.972 19.000 0.150 0.000 1.121 137 A HN 0.293 nan 8.150 nan 0.000 0.542 138 S N -0.965 114.810 115.700 0.125 0.000 2.701 138 S HA 0.421 4.891 4.470 0.000 0.000 0.242 138 S C 0.425 175.046 174.600 0.036 0.000 1.025 138 S CA -0.398 57.850 58.200 0.080 0.000 1.016 138 S CB -0.722 62.512 63.200 0.056 0.000 0.977 138 S HN 0.401 nan 8.310 nan 0.000 0.546 139 L N -0.495 120.739 121.223 0.018 0.000 2.635 139 L HA 0.807 5.147 4.340 0.000 0.000 0.250 139 L C 1.564 178.397 176.870 -0.062 0.000 1.117 139 L CA -0.971 53.812 54.840 -0.096 0.000 0.834 139 L CB -0.338 41.557 42.059 -0.274 0.000 1.544 139 L HN 0.079 nan 8.230 nan 0.000 0.511 140 G N -1.847 106.835 108.800 -0.197 0.000 3.186 140 G HA2 -0.066 3.894 3.960 0.000 0.000 0.214 140 G HA3 -0.066 3.894 3.960 0.000 0.000 0.214 140 G C 0.653 175.581 174.900 0.047 0.000 1.222 140 G CA -0.220 44.847 45.100 -0.056 0.000 0.921 140 G HN 0.702 nan 8.290 nan 0.000 0.504 141 W N 0.242 121.608 121.300 0.111 0.000 2.378 141 W HA 0.026 4.687 4.660 0.000 0.000 0.313 141 W C 2.392 179.057 176.519 0.243 0.000 1.197 141 W CA 0.667 58.105 57.345 0.155 0.000 1.304 141 W CB 0.239 29.741 29.460 0.070 0.000 1.148 141 W HN 0.241 nan 8.180 nan 0.000 0.494 142 E N -0.462 120.002 120.200 0.440 0.000 2.204 142 E HA -0.147 4.203 4.350 0.000 0.000 0.195 142 E C 1.906 178.683 176.600 0.295 0.000 0.990 142 E CA 1.811 58.414 56.400 0.338 0.000 0.821 142 E CB -0.588 29.281 29.700 0.283 0.000 0.750 142 E HN 0.124 nan 8.360 nan 0.000 0.477 143 T N 0.339 115.082 114.554 0.315 0.000 2.857 143 T HA -0.080 4.270 4.350 0.000 0.000 0.266 143 T C 1.395 176.332 174.700 0.395 0.000 1.048 143 T CA 0.713 62.980 62.100 0.279 0.000 1.139 143 T CB -0.299 68.719 68.868 0.251 0.000 0.874 143 T HN 0.144 nan 8.240 nan 0.000 0.455 144 F N 2.989 123.175 119.950 0.394 0.000 2.039 144 F HA -0.160 4.367 4.527 0.000 0.000 0.294 144 F C 2.725 178.738 175.800 0.355 0.000 1.130 144 F CA 1.937 60.205 58.000 0.448 0.000 1.189 144 F CB -1.194 38.202 39.000 0.660 0.000 0.983 144 F HN 0.225 nan 8.300 nan 0.000 0.471 145 T N -2.058 112.688 114.554 0.320 0.000 2.778 145 T HA -0.242 4.108 4.350 0.000 0.000 0.269 145 T C 1.759 176.501 174.700 0.070 0.000 1.050 145 T CA 1.634 63.822 62.100 0.145 0.000 1.137 145 T CB -0.835 68.195 68.868 0.270 0.000 0.860 145 T HN 0.240 nan 8.240 nan 0.000 0.468 146 D N 1.639 122.103 120.400 0.106 0.000 2.116 146 D HA -0.105 4.535 4.640 0.000 0.000 0.193 146 D C 2.116 178.428 176.300 0.021 0.000 0.998 146 D CA 1.596 55.633 54.000 0.061 0.000 0.836 146 D CB -0.314 40.528 40.800 0.070 0.000 0.951 146 D HN 0.538 nan 8.370 nan 0.000 0.449 147 K N 0.609 121.011 120.400 0.004 0.000 2.062 147 K HA -0.051 4.269 4.320 0.000 0.000 0.205 147 K C 1.919 178.511 176.600 -0.014 0.000 1.051 147 K CA 0.955 57.234 56.287 -0.014 0.000 0.941 147 K CB -0.649 31.839 32.500 -0.020 0.000 0.719 147 K HN -0.005 nan 8.250 nan 0.000 0.440 148 V N 1.506 121.366 119.914 -0.090 0.000 2.278 148 V HA -0.298 3.822 4.120 0.000 0.000 0.251 148 V C 2.361 178.575 176.094 0.199 0.000 1.062 148 V CA 1.817 64.166 62.300 0.081 0.000 1.038 148 V CB -0.556 31.307 31.823 0.066 0.000 0.646 148 V HN 0.285 nan 8.190 nan 0.000 0.447 149 I N 0.945 121.581 120.570 0.111 0.000 2.090 149 I HA -0.226 3.945 4.170 0.000 0.000 0.236 149 I C 2.883 179.025 176.117 0.042 0.000 1.064 149 I CA 2.187 63.538 61.300 0.084 0.000 1.324 149 I CB -1.713 36.276 38.000 -0.017 0.000 1.044 149 I HN 0.580 nan 8.210 nan 0.000 0.399 150 S N 1.812 117.520 115.700 0.013 0.000 2.401 150 S HA -0.276 4.194 4.470 0.000 0.000 0.236 150 S C 2.186 176.825 174.600 0.066 0.000 1.058 150 S CA 1.910 60.120 58.200 0.017 0.000 1.151 150 S CB -1.170 62.041 63.200 0.018 0.000 1.049 150 S HN 0.433 nan 8.310 nan 0.000 0.432 151 L N 0.885 122.162 121.223 0.090 0.000 2.051 151 L HA -0.161 4.180 4.340 0.000 0.000 0.214 151 L C 2.777 179.711 176.870 0.106 0.000 1.076 151 L CA 2.158 57.062 54.840 0.107 0.000 0.758 151 L CB -0.834 41.277 42.059 0.086 0.000 0.890 151 L HN 0.446 nan 8.230 nan 0.000 0.433 152 I N -0.372 120.247 120.570 0.082 0.000 2.142 152 I HA -0.332 3.838 4.170 0.000 0.000 0.240 152 I C 2.445 178.604 176.117 0.069 0.000 1.078 152 I CA 1.357 62.687 61.300 0.050 0.000 1.343 152 I CB -0.458 37.617 38.000 0.124 0.000 1.046 152 I HN 0.380 nan 8.210 nan 0.000 0.405 153 N N 0.854 119.569 118.700 0.026 0.000 2.007 153 N HA -0.242 4.498 4.740 0.000 0.000 0.197 153 N C 1.850 177.478 175.510 0.197 0.000 1.050 153 N CA 1.665 54.721 53.050 0.010 0.000 0.856 153 N CB -0.314 38.154 38.487 -0.032 0.000 1.050 153 N HN 0.228 nan 8.380 nan 0.000 0.423 154 Q N -0.533 119.354 119.800 0.146 0.000 2.197 154 Q HA -0.166 4.174 4.340 0.000 0.000 0.211 154 Q C 0.486 176.478 176.000 -0.013 0.000 0.993 154 Q CA 1.522 57.386 55.803 0.102 0.000 0.883 154 Q CB -0.393 28.453 28.738 0.180 0.000 0.916 154 Q HN 0.619 nan 8.270 nan 0.000 0.418 155 H N -1.345 117.762 119.070 0.061 0.000 3.047 155 H HA 0.321 4.877 4.556 0.000 0.000 0.253 155 H C -0.106 175.291 175.328 0.115 0.000 1.587 155 H CA -1.001 55.073 56.048 0.042 0.000 1.652 155 H CB 0.295 30.036 29.762 -0.036 0.000 1.618 155 H HN -0.214 nan 8.280 nan 0.000 0.956 156 R N 1.860 122.485 120.500 0.209 0.000 3.856 156 R HA -0.172 4.168 4.340 0.000 0.000 0.090 156 R C -0.853 175.648 176.300 0.335 0.000 0.558 156 R CA 0.230 56.441 56.100 0.185 0.000 0.705 156 R CB -0.876 29.491 30.300 0.110 0.000 1.208 156 R HN 0.569 nan 8.270 nan 0.000 0.192 157 E N 1.840 122.147 120.200 0.178 0.000 2.318 157 E HA 0.381 4.731 4.350 0.000 0.000 0.265 157 E C 0.549 177.218 176.600 0.115 0.000 1.069 157 E CA 0.077 56.509 56.400 0.053 0.000 0.893 157 E CB 0.818 30.517 29.700 -0.001 0.000 1.076 157 E HN 0.721 nan 8.360 nan 0.000 0.414 158 G N 0.822 109.613 108.800 -0.014 0.000 2.296 158 G HA2 -0.201 3.759 3.960 0.000 0.000 0.263 158 G HA3 -0.201 3.759 3.960 0.000 0.000 0.263 158 G C -0.305 174.818 174.900 0.371 0.000 0.887 158 G CA 0.124 45.455 45.100 0.384 0.000 1.318 158 G HN 0.230 nan 8.290 nan 0.000 0.403 159 V N 2.601 122.727 119.914 0.354 0.000 2.513 159 V HA 0.620 4.740 4.120 0.000 0.000 0.299 159 V C 0.763 176.505 176.094 -0.586 0.000 1.035 159 V CA -0.457 61.733 62.300 -0.183 0.000 0.889 159 V CB 2.079 33.660 31.823 -0.403 0.000 0.988 159 V HN 0.925 nan 8.190 nan 0.000 0.440 160 V N 2.456 121.930 119.914 -0.733 0.000 2.465 160 V HA 0.558 4.678 4.120 0.000 0.000 0.279 160 V C -0.719 174.948 176.094 -0.712 0.000 1.045 160 V CA -0.476 61.428 62.300 -0.660 0.000 0.938 160 V CB 0.827 32.336 31.823 -0.523 0.000 0.986 160 V HN 0.584 nan 8.190 nan 0.000 0.467 161 F N 4.177 123.882 119.950 -0.408 0.000 2.311 161 F HA 0.497 5.024 4.527 0.000 0.000 0.371 161 F C 0.289 175.837 175.800 -0.419 0.000 1.083 161 F CA -0.776 57.015 58.000 -0.348 0.000 1.113 161 F CB 1.213 40.054 39.000 -0.266 0.000 1.349 161 F HN 0.314 nan 8.300 nan 0.000 0.470 162 L N 5.619 126.599 121.223 -0.406 0.000 2.515 162 L HA 0.172 4.512 4.340 0.000 0.000 0.281 162 L C -0.402 176.058 176.870 -0.682 0.000 1.131 162 L CA 0.128 54.575 54.840 -0.655 0.000 0.905 162 L CB -0.085 41.382 42.059 -0.987 0.000 1.246 162 L HN 0.506 nan 8.230 nan 0.000 0.463 163 L N 3.483 124.485 121.223 -0.369 0.000 2.297 163 L HA 0.323 4.664 4.340 0.000 0.000 0.277 163 L C -0.744 176.206 176.870 0.133 0.000 1.040 163 L CA -0.485 54.281 54.840 -0.123 0.000 0.867 163 L CB 0.626 42.681 42.059 -0.007 0.000 1.244 163 L HN 0.474 nan 8.230 nan 0.000 0.433 164 W N 3.249 124.647 121.300 0.164 0.000 2.316 164 W HA 0.642 5.302 4.660 0.001 0.000 0.308 164 W C 0.752 177.435 176.519 0.273 0.000 1.106 164 W CA -0.698 56.755 57.345 0.180 0.000 1.262 164 W CB 1.196 30.710 29.460 0.089 0.000 1.233 164 W HN 0.666 nan 8.180 nan 0.000 0.447 165 G N 1.480 110.543 108.800 0.439 0.000 2.697 165 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 165 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 165 G C 0.650 175.697 174.900 0.245 0.000 1.179 165 G CA -0.444 44.856 45.100 0.334 0.000 0.765 165 G HN 0.299 nan 8.290 nan 0.000 0.649 166 S N 0.302 116.118 115.700 0.193 0.000 2.359 166 S HA -0.221 4.249 4.470 0.000 0.000 0.222 166 S C 1.885 176.573 174.600 0.148 0.000 1.038 166 S CA 1.809 60.094 58.200 0.143 0.000 1.051 166 S CB -0.439 62.829 63.200 0.115 0.000 0.944 166 S HN 0.727 nan 8.310 nan 0.000 0.433 167 H N 1.267 120.399 119.070 0.102 0.000 2.289 167 H HA -0.147 4.410 4.556 0.000 0.000 0.294 167 H C 2.451 177.837 175.328 0.097 0.000 1.095 167 H CA 1.863 57.970 56.048 0.098 0.000 1.256 167 H CB -0.557 29.276 29.762 0.119 0.000 1.359 167 H HN 0.424 nan 8.280 nan 0.000 0.487 168 A N 0.696 123.674 122.820 0.262 0.000 1.972 168 A HA -0.194 4.126 4.320 0.000 0.000 0.219 168 A C 2.385 180.038 177.584 0.115 0.000 1.169 168 A CA 1.592 53.744 52.037 0.191 0.000 0.635 168 A CB -0.495 18.637 19.000 0.219 0.000 0.810 168 A HN 0.543 nan 8.150 nan 0.000 0.446 169 Q N -0.631 119.237 119.800 0.113 0.000 2.224 169 Q HA -0.126 4.214 4.340 0.000 0.000 0.203 169 Q C 1.866 177.875 176.000 0.015 0.000 0.970 169 Q CA 1.172 57.014 55.803 0.066 0.000 0.865 169 Q CB -0.014 28.778 28.738 0.089 0.000 0.922 169 Q HN 0.507 nan 8.270 nan 0.000 0.445 170 K N 0.834 121.234 120.400 0.001 0.000 1.991 170 K HA 0.007 4.327 4.320 0.000 0.000 0.208 170 K C 1.015 177.596 176.600 -0.032 0.000 1.038 170 K CA 0.601 56.869 56.287 -0.031 0.000 0.943 170 K CB -0.124 32.336 32.500 -0.068 0.000 0.736 170 K HN -0.027 nan 8.250 nan 0.000 0.440 171 K N 1.296 121.688 120.400 -0.014 0.000 3.443 171 K HA -0.056 4.264 4.320 0.000 0.000 0.290 171 K C 0.676 177.269 176.600 -0.011 0.000 0.785 171 K CA 0.497 56.789 56.287 0.008 0.000 1.004 171 K CB -0.593 31.948 32.500 0.068 0.000 1.084 171 K HN 0.529 nan 8.250 nan 0.000 0.366 172 G N -0.868 107.891 108.800 -0.067 0.000 4.469 172 G HA2 -0.001 3.959 3.960 0.000 0.000 0.183 172 G HA3 -0.001 3.959 3.960 0.000 0.000 0.183 172 G C 0.249 175.018 174.900 -0.218 0.000 0.797 172 G CA 0.017 45.023 45.100 -0.156 0.000 0.770 172 G HN 0.275 nan 8.290 nan 0.000 0.484 173 A N 1.482 124.224 122.820 -0.130 0.000 3.197 173 A HA 0.654 4.974 4.320 0.000 0.000 0.263 173 A C 1.116 178.639 177.584 -0.102 0.000 1.524 173 A CA 0.249 52.218 52.037 -0.113 0.000 1.176 173 A CB -1.133 17.830 19.000 -0.063 0.000 1.096 173 A HN 1.062 nan 8.150 nan 0.000 0.655 174 I N -4.039 116.448 120.570 -0.139 0.000 4.442 174 I HA 0.438 4.609 4.170 0.000 0.000 0.331 174 I C -0.301 175.742 176.117 -0.122 0.000 1.364 174 I CA -0.222 61.015 61.300 -0.105 0.000 1.207 174 I CB 0.106 38.055 38.000 -0.086 0.000 1.298 174 I HN 0.066 nan 8.210 nan 0.000 0.463 175 I N 3.706 124.155 120.570 -0.202 0.000 2.533 175 I HA 0.014 4.184 4.170 0.000 0.000 0.284 175 I C 0.101 176.175 176.117 -0.071 0.000 1.109 175 I CA 0.198 61.365 61.300 -0.222 0.000 1.412 175 I CB 0.422 38.119 38.000 -0.505 0.000 1.396 175 I HN 0.179 nan 8.210 nan 0.000 0.543 176 D N 6.401 126.814 120.400 0.023 0.000 2.342 176 D HA 0.035 4.675 4.640 0.000 0.000 0.260 176 D C 0.790 177.139 176.300 0.083 0.000 1.278 176 D CA -0.070 53.959 54.000 0.049 0.000 0.910 176 D CB 0.910 41.740 40.800 0.051 0.000 1.079 176 D HN 0.271 nan 8.370 nan 0.000 0.496 177 K N 2.116 122.549 120.400 0.055 0.000 2.211 177 K HA -0.125 4.195 4.320 0.000 0.000 0.203 177 K C 1.760 178.413 176.600 0.090 0.000 1.050 177 K CA 1.053 57.387 56.287 0.077 0.000 0.945 177 K CB -0.024 32.514 32.500 0.064 0.000 0.732 177 K HN 0.541 nan 8.250 nan 0.000 0.451 178 Q N -0.070 119.769 119.800 0.065 0.000 2.364 178 Q HA -0.083 4.257 4.340 0.000 0.000 0.209 178 Q C 1.736 177.776 176.000 0.067 0.000 0.977 178 Q CA 1.090 56.931 55.803 0.063 0.000 0.885 178 Q CB 0.004 28.764 28.738 0.037 0.000 0.941 178 Q HN 0.251 nan 8.270 nan 0.000 0.464 179 R N -1.216 119.305 120.500 0.036 0.000 2.316 179 R HA 0.154 4.494 4.340 0.000 0.000 0.201 179 R C -0.156 176.019 176.300 -0.207 0.000 0.888 179 R CA 0.157 56.211 56.100 -0.077 0.000 1.041 179 R CB 0.769 30.972 30.300 -0.161 0.000 1.115 179 R HN 0.221 nan 8.270 nan 0.000 0.559 180 H N -1.683 117.466 119.070 0.133 0.000 2.797 180 H HA 0.276 4.833 4.556 0.000 0.000 0.372 180 H C -1.192 174.074 175.328 -0.102 0.000 1.168 180 H CA -0.681 55.416 56.048 0.083 0.000 1.163 180 H CB 1.757 31.683 29.762 0.273 0.000 1.778 180 H HN 0.013 nan 8.280 nan 0.000 0.551 181 H N 0.998 119.741 119.070 -0.544 0.000 2.487 181 H HA 0.533 5.089 4.556 0.000 0.000 0.333 181 H C -1.134 174.053 175.328 -0.235 0.000 1.114 181 H CA -0.750 54.845 56.048 -0.755 0.000 1.310 181 H CB 0.755 29.541 29.762 -1.626 0.000 1.462 181 H HN 0.202 nan 8.280 nan 0.000 0.516 182 V N 6.940 126.736 119.914 -0.196 0.000 2.610 182 V HA 0.199 4.319 4.120 0.000 0.000 0.298 182 V C -0.661 175.233 176.094 -0.334 0.000 1.067 182 V CA -0.632 61.543 62.300 -0.208 0.000 0.894 182 V CB 1.488 33.269 31.823 -0.070 0.000 1.015 182 V HN 0.562 nan 8.190 nan 0.000 0.432 183 L N 3.843 124.820 121.223 -0.410 0.000 2.330 183 L HA 0.724 5.064 4.340 0.000 0.000 0.271 183 L C -0.231 176.549 176.870 -0.151 0.000 1.013 183 L CA -0.785 53.796 54.840 -0.431 0.000 0.816 183 L CB 1.910 43.403 42.059 -0.944 0.000 1.287 183 L HN 0.445 nan 8.230 nan 0.000 0.435 184 K N 1.653 122.098 120.400 0.075 0.000 2.502 184 K HA 0.779 5.099 4.320 0.000 0.000 0.254 184 K C -1.255 175.612 176.600 0.445 0.000 0.947 184 K CA -0.453 55.996 56.287 0.270 0.000 0.834 184 K CB 2.277 34.863 32.500 0.145 0.000 1.112 184 K HN 0.707 nan 8.250 nan 0.000 0.427 185 A N 4.300 127.447 122.820 0.544 0.000 2.359 185 A HA 0.562 4.882 4.320 0.000 0.000 0.303 185 A C -2.719 174.998 177.584 0.222 0.000 1.066 185 A CA -1.871 50.312 52.037 0.244 0.000 0.730 185 A CB 0.846 19.726 19.000 -0.200 0.000 1.211 185 A HN 0.334 nan 8.150 nan 0.000 0.439 186 P HA -0.048 nan 4.420 nan 0.000 0.265 186 P C -0.037 177.299 177.300 0.060 0.000 1.187 186 P CA 0.373 63.544 63.100 0.118 0.000 0.766 186 P CB 0.141 31.883 31.700 0.070 0.000 0.820 187 H N 5.426 124.500 119.070 0.006 0.000 3.173 187 H HA -0.087 4.469 4.556 0.000 0.000 0.311 187 H C -1.026 174.037 175.328 -0.443 0.000 0.972 187 H CA -0.343 55.648 56.048 -0.096 0.000 1.384 187 H CB 0.405 30.166 29.762 -0.001 0.000 1.349 187 H HN 0.286 nan 8.280 nan 0.000 0.582 188 P HA -0.148 nan 4.420 nan 0.000 0.219 188 P C 0.492 177.165 177.300 -1.044 0.000 1.146 188 P CA 0.866 62.799 63.100 -1.944 0.000 0.808 188 P CB -0.120 30.323 31.700 -2.095 0.000 0.779 189 S N 0.275 115.714 115.700 -0.435 0.000 2.599 189 S HA -0.022 4.448 4.470 0.000 0.000 0.303 189 S C -1.481 172.944 174.600 -0.291 0.000 1.267 189 S CA -0.584 57.539 58.200 -0.128 0.000 1.055 189 S CB -0.359 62.966 63.200 0.208 0.000 0.790 189 S HN -0.005 nan 8.310 nan 0.000 0.500 190 P HA -0.043 nan 4.420 nan 0.000 0.224 190 P C 0.855 177.979 177.300 -0.294 0.000 1.142 190 P CA 0.722 63.663 63.100 -0.265 0.000 0.778 190 P CB -0.042 31.629 31.700 -0.048 0.000 0.764 191 L N -1.681 119.432 121.223 -0.183 0.000 2.446 191 L HA -0.003 4.337 4.340 0.000 0.000 0.219 191 L C 1.744 178.523 176.870 -0.152 0.000 1.116 191 L CA 1.400 56.169 54.840 -0.118 0.000 0.844 191 L CB -0.378 41.657 42.059 -0.041 0.000 0.970 191 L HN 0.028 nan 8.230 nan 0.000 0.457 192 S N -3.118 112.442 115.700 -0.233 0.000 2.692 192 S HA 0.258 4.728 4.470 0.000 0.000 0.269 192 S C 1.937 176.376 174.600 -0.269 0.000 1.080 192 S CA 0.188 58.281 58.200 -0.178 0.000 1.058 192 S CB -0.174 62.997 63.200 -0.048 0.000 0.982 192 S HN 0.102 nan 8.310 nan 0.000 0.534 193 A N 3.103 125.629 122.820 -0.490 0.000 1.935 193 A HA -0.304 4.016 4.320 0.000 0.000 0.224 193 A C 1.660 179.177 177.584 -0.112 0.000 1.324 193 A CA 2.453 54.160 52.037 -0.550 0.000 0.686 193 A CB -1.561 16.897 19.000 -0.903 0.000 0.837 193 A HN 0.716 nan 8.150 nan 0.000 0.481 194 H N -0.676 118.387 119.070 -0.011 0.000 2.571 194 H HA 0.112 4.668 4.556 0.000 0.000 0.283 194 H C 1.171 176.546 175.328 0.078 0.000 1.075 194 H CA 1.090 57.201 56.048 0.105 0.000 1.191 194 H CB -0.388 29.433 29.762 0.098 0.000 1.309 194 H HN 0.617 nan 8.280 nan 0.000 0.628 195 R N -0.962 119.613 120.500 0.125 0.000 2.508 195 R HA 0.311 4.651 4.340 0.000 0.000 0.300 195 R C 1.153 177.502 176.300 0.081 0.000 0.970 195 R CA 0.463 56.617 56.100 0.091 0.000 1.102 195 R CB 1.255 31.588 30.300 0.055 0.000 1.246 195 R HN 0.382 nan 8.270 nan 0.000 0.539 196 G N 0.034 108.891 108.800 0.096 0.000 3.345 196 G HA2 -0.311 3.649 3.960 0.000 0.000 0.199 196 G HA3 -0.311 3.649 3.960 0.000 0.000 0.199 196 G C 0.668 175.562 174.900 -0.010 0.000 1.057 196 G CA -0.055 45.077 45.100 0.053 0.000 0.865 196 G HN 0.199 nan 8.290 nan 0.000 0.449 197 F N 1.939 121.779 119.950 -0.182 0.000 2.045 197 F HA 0.089 4.616 4.527 0.000 0.000 0.297 197 F C 1.137 176.794 175.800 -0.239 0.000 1.114 197 F CA 1.463 59.231 58.000 -0.386 0.000 1.207 197 F CB -0.311 38.312 39.000 -0.629 0.000 0.964 197 F HN 0.109 nan 8.300 nan 0.000 0.486 198 F N 1.062 121.015 119.950 0.005 0.000 2.516 198 F HA 0.287 4.814 4.527 0.000 0.000 0.351 198 F C 1.269 176.985 175.800 -0.141 0.000 1.208 198 F CA 0.244 58.206 58.000 -0.063 0.000 1.073 198 F CB -0.014 39.075 39.000 0.149 0.000 1.203 198 F HN 0.418 nan 8.300 nan 0.000 0.602 199 G N 1.196 109.971 108.800 -0.041 0.000 3.514 199 G HA2 -0.250 3.710 3.960 0.000 0.000 0.197 199 G HA3 -0.250 3.710 3.960 0.000 0.000 0.197 199 G C 0.410 175.238 174.900 -0.121 0.000 1.098 199 G CA -0.298 44.768 45.100 -0.058 0.000 0.884 199 G HN 0.809 nan 8.290 nan 0.000 0.433 200 C N 0.395 119.545 119.300 -0.250 0.000 2.905 200 C HA 0.513 4.973 4.460 0.000 0.000 0.371 200 C C 1.271 176.170 174.990 -0.151 0.000 1.299 200 C CA 1.068 59.936 59.018 -0.250 0.000 2.016 200 C CB 0.090 27.391 27.740 -0.732 0.000 2.596 200 C HN 0.589 nan 8.230 nan 0.000 0.747 201 N N -1.325 117.434 118.700 0.099 0.000 2.232 201 N HA 0.111 4.851 4.740 0.000 0.000 0.240 201 N C 0.614 176.247 175.510 0.205 0.000 1.307 201 N CA -0.274 52.841 53.050 0.108 0.000 0.859 201 N CB -0.139 38.401 38.487 0.088 0.000 1.260 201 N HN 0.794 nan 8.380 nan 0.000 0.501 202 H N 0.476 119.498 119.070 -0.081 0.000 2.346 202 H HA -0.252 4.304 4.556 0.000 0.000 0.285 202 H C 1.315 176.494 175.328 -0.250 0.000 1.123 202 H CA 1.902 57.860 56.048 -0.150 0.000 1.182 202 H CB -0.610 29.116 29.762 -0.060 0.000 1.351 202 H HN 0.316 nan 8.280 nan 0.000 0.475 203 F N -0.238 119.605 119.950 -0.178 0.000 2.046 203 F HA -0.225 4.302 4.527 0.000 0.000 0.297 203 F C 2.668 178.462 175.800 -0.011 0.000 1.123 203 F CA 1.545 59.272 58.000 -0.454 0.000 1.199 203 F CB -0.760 37.781 39.000 -0.764 0.000 0.972 203 F HN -0.018 nan 8.300 nan 0.000 0.474 204 V N -0.096 119.952 119.914 0.224 0.000 2.283 204 V HA -0.246 3.874 4.120 0.000 0.000 0.243 204 V C 2.300 178.518 176.094 0.207 0.000 1.039 204 V CA 1.323 63.758 62.300 0.225 0.000 1.016 204 V CB -0.896 31.020 31.823 0.154 0.000 0.650 204 V HN 0.307 nan 8.190 nan 0.000 0.449 205 L N 0.046 121.367 121.223 0.163 0.000 2.357 205 L HA -0.244 4.096 4.340 0.000 0.000 0.220 205 L C 2.386 179.371 176.870 0.192 0.000 1.123 205 L CA 1.447 56.383 54.840 0.160 0.000 0.782 205 L CB -0.433 41.688 42.059 0.103 0.000 0.910 205 L HN 0.449 nan 8.230 nan 0.000 0.442 206 A N -1.277 121.646 122.820 0.171 0.000 1.973 206 A HA -0.029 4.292 4.320 0.000 0.000 0.210 206 A C 1.816 179.567 177.584 0.279 0.000 1.200 206 A CA 0.397 52.545 52.037 0.185 0.000 0.707 206 A CB -0.181 18.878 19.000 0.098 0.000 0.862 206 A HN 0.301 nan 8.150 nan 0.000 0.461 207 N N -0.105 118.779 118.700 0.307 0.000 2.550 207 N HA -0.047 4.693 4.740 0.000 0.000 0.186 207 N C 1.628 177.265 175.510 0.210 0.000 1.110 207 N CA 0.861 54.070 53.050 0.264 0.000 0.912 207 N CB -0.103 38.571 38.487 0.311 0.000 0.968 207 N HN 0.662 nan 8.380 nan 0.000 0.448 208 Q N -1.165 118.776 119.800 0.236 0.000 2.107 208 Q HA -0.016 4.324 4.340 0.000 0.000 0.195 208 Q C 1.731 177.878 176.000 0.244 0.000 0.964 208 Q CA 0.559 56.485 55.803 0.205 0.000 0.833 208 Q CB -0.118 28.745 28.738 0.208 0.000 0.910 208 Q HN 0.445 nan 8.270 nan 0.000 0.465 209 W N 1.230 122.622 121.300 0.153 0.000 2.321 209 W HA -0.240 4.420 4.660 0.000 0.000 0.306 209 W C 1.276 177.863 176.519 0.113 0.000 1.217 209 W CA 1.369 58.806 57.345 0.154 0.000 1.257 209 W CB -0.311 29.220 29.460 0.119 0.000 1.145 209 W HN 0.209 nan 8.180 nan 0.000 0.509 210 L N 0.535 121.938 121.223 0.300 0.000 2.083 210 L HA -0.226 4.114 4.340 0.000 0.000 0.209 210 L C 2.591 179.521 176.870 0.099 0.000 1.083 210 L CA 1.600 56.540 54.840 0.167 0.000 0.752 210 L CB -0.936 41.201 42.059 0.131 0.000 0.899 210 L HN -0.174 nan 8.230 nan 0.000 0.433 211 E N 0.485 120.746 120.200 0.102 0.000 2.038 211 E HA -0.235 4.115 4.350 0.000 0.000 0.195 211 E C 2.127 178.734 176.600 0.011 0.000 1.000 211 E CA 1.376 57.808 56.400 0.054 0.000 0.803 211 E CB -0.263 29.470 29.700 0.055 0.000 0.750 211 E HN 0.535 nan 8.360 nan 0.000 0.448 212 Q N -0.722 119.073 119.800 -0.010 0.000 2.515 212 Q HA -0.043 4.297 4.340 0.000 0.000 0.212 212 Q C 0.367 176.129 176.000 -0.397 0.000 0.970 212 Q CA 0.828 56.518 55.803 -0.188 0.000 0.941 212 Q CB -0.029 28.545 28.738 -0.274 0.000 0.998 212 Q HN 0.390 nan 8.270 nan 0.000 0.518 213 H N -1.535 117.364 119.070 -0.286 0.000 2.923 213 H HA 0.348 4.904 4.556 0.000 0.000 0.268 213 H C 1.064 176.310 175.328 -0.137 0.000 1.148 213 H CA 0.121 56.010 56.048 -0.264 0.000 1.146 213 H CB 1.194 30.738 29.762 -0.364 0.000 1.607 213 H HN 0.274 nan 8.280 nan 0.000 0.566 214 G N 0.318 109.117 108.800 -0.002 0.000 2.194 214 G HA2 -0.275 3.686 3.960 0.000 0.000 0.236 214 G HA3 -0.275 3.686 3.960 0.000 0.000 0.236 214 G C 0.048 174.957 174.900 0.014 0.000 0.987 214 G CA -0.255 44.843 45.100 -0.004 0.000 0.635 214 G HN 0.240 nan 8.290 nan 0.000 0.520 215 E N 2.778 122.998 120.200 0.033 0.000 2.328 215 E HA 0.327 4.677 4.350 0.000 0.000 0.265 215 E C 1.096 177.711 176.600 0.025 0.000 1.057 215 E CA 0.708 57.128 56.400 0.033 0.000 0.916 215 E CB 0.480 30.213 29.700 0.055 0.000 0.993 215 E HN 0.641 nan 8.360 nan 0.000 0.446 216 T N 2.662 117.219 114.554 0.006 0.000 2.866 216 T HA 0.109 4.459 4.350 0.000 0.000 0.293 216 T C -2.046 172.640 174.700 -0.024 0.000 1.005 216 T CA -1.352 60.743 62.100 -0.008 0.000 1.162 216 T CB 0.186 69.041 68.868 -0.021 0.000 0.968 216 T HN 0.150 nan 8.240 nan 0.000 0.530 217 P HA 0.213 nan 4.420 nan 0.000 0.274 217 P C -0.214 176.982 177.300 -0.172 0.000 1.264 217 P CA -0.683 62.394 63.100 -0.039 0.000 0.795 217 P CB 0.420 32.129 31.700 0.016 0.000 1.064 218 I N 0.948 121.303 120.570 -0.357 0.000 2.315 218 I HA 0.116 4.286 4.170 0.000 0.000 0.291 218 I C 0.722 176.281 176.117 -0.930 0.000 1.006 218 I CA -0.488 60.331 61.300 -0.803 0.000 1.265 218 I CB -0.220 36.816 38.000 -1.607 0.000 1.387 218 I HN 0.292 nan 8.210 nan 0.000 0.475 219 D N 6.555 126.638 120.400 -0.529 0.000 2.367 219 D HA -0.023 4.617 4.640 0.000 0.000 0.255 219 D C 0.588 176.765 176.300 -0.204 0.000 1.300 219 D CA -0.137 53.707 54.000 -0.260 0.000 0.959 219 D CB 0.284 41.045 40.800 -0.064 0.000 1.064 219 D HN 0.442 nan 8.370 nan 0.000 0.509 220 W N 2.776 124.170 121.300 0.156 0.000 3.096 220 W HA 0.002 4.662 4.660 0.000 0.000 0.241 220 W C 1.007 177.970 176.519 0.740 0.000 1.316 220 W CA -0.821 56.686 57.345 0.271 0.000 1.520 220 W CB -0.036 29.526 29.460 0.171 0.000 1.128 220 W HN 0.257 nan 8.180 nan 0.000 0.707 221 M N 2.651 122.630 119.600 0.631 0.000 2.055 221 M HA 0.364 4.845 4.480 0.000 0.000 0.347 221 M C -2.594 173.928 176.300 0.371 0.000 1.123 221 M CA -3.536 51.990 55.300 0.377 0.000 1.035 221 M CB 0.171 32.762 32.600 -0.015 0.000 1.484 221 M HN -0.326 nan 8.290 nan 0.000 0.428 222 P HA 0.405 nan 4.420 nan 0.000 0.274 222 P C -1.340 176.177 177.300 0.362 0.000 1.231 222 P CA -0.404 62.946 63.100 0.416 0.000 0.790 222 P CB 0.599 32.526 31.700 0.379 0.000 0.951 223 V N -0.803 119.328 119.914 0.363 0.000 2.888 223 V HA 0.475 4.595 4.120 0.000 0.000 0.309 223 V C -0.580 175.548 176.094 0.056 0.000 1.114 223 V CA -0.877 61.569 62.300 0.244 0.000 0.940 223 V CB 1.968 33.876 31.823 0.142 0.000 1.021 223 V HN 0.233 nan 8.190 nan 0.000 0.426 224 L N 4.301 125.474 121.223 -0.083 0.000 2.494 224 L HA 0.490 4.830 4.340 0.000 0.000 0.251 224 L C -1.507 175.331 176.870 -0.054 0.000 1.119 224 L CA -1.158 53.581 54.840 -0.168 0.000 1.026 224 L CB 0.212 42.066 42.059 -0.342 0.000 1.370 224 L HN 0.638 nan 8.230 nan 0.000 0.426 225 P HA 0.253 nan 4.420 nan 0.000 0.335 225 P C -0.068 177.229 177.300 -0.005 0.000 1.379 225 P CA -0.359 62.745 63.100 0.007 0.000 0.794 225 P CB 0.223 31.941 31.700 0.029 0.000 1.849 226 A N -0.254 122.570 122.820 0.007 0.000 1.442 226 A HA 0.003 4.323 4.320 0.000 0.000 0.220 226 A C 0.030 177.611 177.584 -0.005 0.000 1.100 226 A CA 0.928 52.968 52.037 0.004 0.000 0.549 226 A CB -2.101 16.904 19.000 0.008 0.000 1.361 226 A HN 0.677 nan 8.150 nan 0.000 0.179 227 E N 1.217 121.417 120.200 -0.000 0.000 2.354 227 E HA 0.808 5.158 4.350 0.000 0.000 0.283 227 E C -0.599 176.002 176.600 0.001 0.000 0.938 227 E CA -0.181 56.217 56.400 -0.003 0.000 0.777 227 E CB 1.695 31.390 29.700 -0.009 0.000 1.222 227 E HN 1.598 nan 8.360 nan 0.000 0.423 228 S N 1.285 116.984 115.700 -0.001 0.000 2.636 228 S HA 0.344 4.814 4.470 0.000 0.000 0.268 228 S C -1.244 173.356 174.600 -0.000 0.000 1.159 228 S CA -0.669 57.532 58.200 0.002 0.000 0.815 228 S CB 1.329 64.532 63.200 0.004 0.000 1.130 228 S HN 0.501 nan 8.310 nan 0.000 0.471 229 E N 0.000 120.201 120.200 0.001 0.000 2.725 229 E HA 0.000 4.350 4.350 0.000 0.000 0.291 229 E CA 0.000 56.400 56.400 -0.000 0.000 0.976 229 E CB 0.000 29.700 29.700 0.000 0.000 0.812 229 E HN 0.000 nan 8.360 nan 0.000 0.440