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 1dbz_1_A DATA FIRST_RESID 18 DATA SEQUENCE IITLTSWLLQ QEQKGIIDAE LTIVLSSISM ACKQIASLVQ RANISNLTXX DATA SEQUENCE XXXXXXXXED QKKLDVISNE VFSNCLRSSG RTGIIASEEE DVPVAVEESY DATA SEQUENCE SGNYIVVFDP LDGSSNLDAA VSTGSIFGIY SPNXXXXXXX XXXXXXNTLG DATA SEQUENCE TEEQRCIVNV CQPGSNLLAA GYCMYSSSVI FVLTIGKGVF VFTLDPLYGE DATA SEQUENCE FVLTQENLQI PKSGKIYSFN EGNYKLWDEN LKKYIDDLKE PGPSGKPYSA DATA SEQUENCE RYIGSLVGDF HRTLLYGGIY GYPRDKKSKN GKLRLLYECA PMSFIVEQAG DATA SEQUENCE GKGSDGHQRV LDIQPTEIHQ RVPLYIGSTE EVEKVEKYLA 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 18 I HA 0.000 nan 4.170 nan 0.000 0.288 18 I C 0.000 176.172 176.117 0.092 0.000 1.063 18 I CA 0.000 61.342 61.300 0.071 0.000 1.566 18 I CB 0.000 38.032 38.000 0.053 0.000 1.214 19 I N 5.284 125.929 120.570 0.125 0.000 2.312 19 I HA 0.514 4.685 4.170 0.001 0.000 0.291 19 I C 1.188 177.433 176.117 0.213 0.000 1.031 19 I CA -0.109 61.295 61.300 0.174 0.000 1.293 19 I CB 1.257 39.394 38.000 0.227 0.000 1.403 19 I HN 0.821 nan 8.210 nan 0.000 0.484 20 T N 2.889 117.558 114.554 0.192 0.000 2.881 20 T HA 0.306 4.657 4.350 0.001 0.000 0.278 20 T C 1.119 175.940 174.700 0.202 0.000 0.982 20 T CA -0.722 61.492 62.100 0.189 0.000 0.989 20 T CB 1.705 70.639 68.868 0.111 0.000 1.058 20 T HN 0.390 nan 8.240 nan 0.000 0.529 21 L N 1.300 122.563 121.223 0.065 0.000 2.012 21 L HA -0.038 4.302 4.340 0.001 0.000 0.210 21 L C 2.597 179.446 176.870 -0.034 0.000 1.073 21 L CA 2.294 56.976 54.840 -0.263 0.000 0.748 21 L CB -1.541 40.185 42.059 -0.555 0.000 0.891 21 L HN 0.970 nan 8.230 nan 0.000 0.431 22 T N -0.964 113.586 114.554 -0.007 0.000 2.684 22 T HA -0.166 4.185 4.350 0.001 0.000 0.267 22 T C 1.951 176.684 174.700 0.055 0.000 1.036 22 T CA 1.659 63.765 62.100 0.010 0.000 1.148 22 T CB -0.439 68.426 68.868 -0.004 0.000 0.863 22 T HN 0.433 nan 8.240 nan 0.000 0.436 23 S N 0.232 115.986 115.700 0.091 0.000 2.351 23 S HA -0.137 4.334 4.470 0.001 0.000 0.220 23 S C 1.566 176.240 174.600 0.122 0.000 1.035 23 S CA 1.326 59.581 58.200 0.092 0.000 1.031 23 S CB -0.670 62.597 63.200 0.111 0.000 0.928 23 S HN 0.689 nan 8.310 nan 0.000 0.433 24 W N 2.285 123.592 121.300 0.012 0.000 2.321 24 W HA -0.135 4.526 4.660 0.001 0.000 0.306 24 W C 1.796 178.290 176.519 -0.041 0.000 1.217 24 W CA 1.259 58.612 57.345 0.014 0.000 1.257 24 W CB -0.397 29.142 29.460 0.130 0.000 1.145 24 W HN 0.198 nan 8.180 nan 0.000 0.509 25 L N -0.194 121.154 121.223 0.208 0.000 2.017 25 L HA -0.252 4.089 4.340 0.001 0.000 0.208 25 L C 2.508 179.306 176.870 -0.120 0.000 1.073 25 L CA 1.360 56.218 54.840 0.030 0.000 0.745 25 L CB -1.005 41.095 42.059 0.068 0.000 0.894 25 L HN 0.053 nan 8.230 nan 0.000 0.432 26 L N -0.805 120.375 121.223 -0.071 0.000 2.131 26 L HA -0.245 4.096 4.340 0.001 0.000 0.210 26 L C 2.685 179.481 176.870 -0.123 0.000 1.092 26 L CA 1.214 56.006 54.840 -0.080 0.000 0.759 26 L CB -0.457 41.576 42.059 -0.044 0.000 0.903 26 L HN 0.363 nan 8.230 nan 0.000 0.435 27 Q N -0.706 118.993 119.800 -0.169 0.000 2.079 27 Q HA -0.215 4.126 4.340 0.001 0.000 0.200 27 Q C 2.293 178.132 176.000 -0.269 0.000 0.974 27 Q CA 1.089 56.771 55.803 -0.203 0.000 0.840 27 Q CB -0.083 28.517 28.738 -0.230 0.000 0.898 27 Q HN 0.484 nan 8.270 nan 0.000 0.430 28 Q N 0.597 120.149 119.800 -0.412 0.000 2.124 28 Q HA -0.171 4.170 4.340 0.001 0.000 0.202 28 Q C 1.881 177.750 176.000 -0.219 0.000 0.977 28 Q CA 1.076 56.636 55.803 -0.404 0.000 0.850 28 Q CB -0.250 28.132 28.738 -0.593 0.000 0.901 28 Q HN 0.429 nan 8.270 nan 0.000 0.429 29 E N 1.085 121.182 120.200 -0.172 0.000 2.047 29 E HA -0.206 4.144 4.350 0.001 0.000 0.191 29 E C 1.950 178.503 176.600 -0.079 0.000 0.987 29 E CA 1.013 57.353 56.400 -0.099 0.000 0.799 29 E CB 0.064 29.718 29.700 -0.078 0.000 0.752 29 E HN 0.435 nan 8.360 nan 0.000 0.449 30 Q N 0.650 120.399 119.800 -0.086 0.000 2.135 30 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 30 Q C 1.608 177.570 176.000 -0.064 0.000 0.981 30 Q CA 1.612 57.375 55.803 -0.066 0.000 0.856 30 Q CB -0.008 28.689 28.738 -0.068 0.000 0.902 30 Q HN 0.131 nan 8.270 nan 0.000 0.425 31 K N -0.825 119.522 120.400 -0.088 0.000 2.525 31 K HA 0.035 4.356 4.320 0.001 0.000 0.192 31 K C 0.964 177.530 176.600 -0.056 0.000 1.029 31 K CA 0.437 56.679 56.287 -0.075 0.000 1.029 31 K CB 0.071 32.509 32.500 -0.103 0.000 0.814 31 K HN 0.499 nan 8.250 nan 0.000 0.503 32 G N 1.623 110.393 108.800 -0.050 0.000 2.175 32 G HA2 -0.302 3.659 3.960 0.001 0.000 0.265 32 G HA3 -0.302 3.659 3.960 0.001 0.000 0.265 32 G C 0.831 175.717 174.900 -0.023 0.000 0.979 32 G CA 0.463 45.546 45.100 -0.028 0.000 0.663 32 G HN 0.360 nan 8.290 nan 0.000 0.533 33 I N 0.437 120.980 120.570 -0.046 0.000 2.394 33 I HA 0.093 4.264 4.170 0.001 0.000 0.251 33 I C 1.562 177.672 176.117 -0.010 0.000 1.136 33 I CA 1.620 62.901 61.300 -0.033 0.000 1.425 33 I CB -0.252 37.704 38.000 -0.074 0.000 1.079 33 I HN 0.546 nan 8.210 nan 0.000 0.425 34 I N -2.236 118.319 120.570 -0.026 0.000 2.994 34 I HA 0.433 4.603 4.170 0.001 0.000 0.306 34 I C -1.562 174.555 176.117 -0.000 0.000 1.195 34 I CA -1.183 60.117 61.300 -0.000 0.000 1.001 34 I CB 2.012 39.999 38.000 -0.022 0.000 1.244 34 I HN -0.186 nan 8.210 nan 0.000 0.437 35 D N 3.085 123.503 120.400 0.030 0.000 2.332 35 D HA 0.454 5.095 4.640 0.001 0.000 0.252 35 D C 1.003 177.308 176.300 0.008 0.000 1.050 35 D CA -0.430 53.590 54.000 0.033 0.000 0.970 35 D CB 1.742 42.590 40.800 0.081 0.000 1.141 35 D HN 0.742 nan 8.370 nan 0.000 0.485 36 A N 0.469 123.294 122.820 0.008 0.000 1.948 36 A HA -0.292 4.029 4.320 0.001 0.000 0.220 36 A C 1.957 179.538 177.584 -0.006 0.000 1.177 36 A CA 2.163 54.197 52.037 -0.005 0.000 0.636 36 A CB -1.006 17.995 19.000 0.001 0.000 0.815 36 A HN 0.818 nan 8.150 nan 0.000 0.449 37 E N -0.817 119.399 120.200 0.027 0.000 2.058 37 E HA -0.214 4.137 4.350 0.001 0.000 0.194 37 E C 1.863 178.416 176.600 -0.078 0.000 0.997 37 E CA 1.466 57.887 56.400 0.035 0.000 0.801 37 E CB -0.193 29.605 29.700 0.162 0.000 0.746 37 E HN 0.468 nan 8.360 nan 0.000 0.450 38 L N 0.657 121.787 121.223 -0.155 0.000 2.156 38 L HA -0.065 4.276 4.340 0.001 0.000 0.208 38 L C 2.164 178.932 176.870 -0.169 0.000 1.095 38 L CA 1.775 56.416 54.840 -0.331 0.000 0.770 38 L CB -0.531 41.321 42.059 -0.344 0.000 0.914 38 L HN 0.103 nan 8.230 nan 0.000 0.439 39 T N -0.171 114.326 114.554 -0.095 0.000 2.746 39 T HA -0.152 4.198 4.350 0.001 0.000 0.267 39 T C 1.979 176.636 174.700 -0.072 0.000 1.039 39 T CA 1.982 64.042 62.100 -0.067 0.000 1.142 39 T CB -0.295 68.541 68.868 -0.052 0.000 0.866 39 T HN 0.315 nan 8.240 nan 0.000 0.444 40 I N 0.715 121.241 120.570 -0.073 0.000 2.315 40 I HA -0.123 4.047 4.170 0.001 0.000 0.248 40 I C 2.444 178.502 176.117 -0.099 0.000 1.117 40 I CA 0.775 62.032 61.300 -0.071 0.000 1.404 40 I CB -0.404 37.567 38.000 -0.049 0.000 1.071 40 I HN 0.103 nan 8.210 nan 0.000 0.419 41 V N 1.131 120.969 119.914 -0.128 0.000 2.270 41 V HA -0.265 3.856 4.120 0.001 0.000 0.245 41 V C 2.393 178.402 176.094 -0.143 0.000 1.043 41 V CA 1.686 63.895 62.300 -0.151 0.000 1.014 41 V CB -0.460 31.242 31.823 -0.203 0.000 0.645 41 V HN 0.355 nan 8.190 nan 0.000 0.447 42 L N -0.199 120.955 121.223 -0.116 0.000 2.131 42 L HA -0.169 4.172 4.340 0.001 0.000 0.210 42 L C 2.668 179.472 176.870 -0.111 0.000 1.092 42 L CA 1.760 56.554 54.840 -0.077 0.000 0.759 42 L CB -0.560 41.506 42.059 0.012 0.000 0.903 42 L HN 0.362 nan 8.230 nan 0.000 0.435 43 S N -1.012 114.623 115.700 -0.108 0.000 2.387 43 S HA -0.135 4.336 4.470 0.001 0.000 0.226 43 S C 2.177 176.704 174.600 -0.122 0.000 1.026 43 S CA 1.495 59.623 58.200 -0.119 0.000 0.972 43 S CB 0.028 63.176 63.200 -0.087 0.000 0.814 43 S HN 0.380 nan 8.310 nan 0.000 0.477 44 S N 1.184 116.809 115.700 -0.125 0.000 2.387 44 S HA 0.104 4.575 4.470 0.001 0.000 0.226 44 S C 1.692 176.211 174.600 -0.135 0.000 1.026 44 S CA 0.975 59.095 58.200 -0.133 0.000 0.972 44 S CB -0.328 62.774 63.200 -0.163 0.000 0.814 44 S HN 0.503 nan 8.310 nan 0.000 0.477 45 I N 2.049 122.529 120.570 -0.151 0.000 2.208 45 I HA -0.212 3.958 4.170 0.001 0.000 0.245 45 I C 2.693 178.795 176.117 -0.025 0.000 1.097 45 I CA 1.454 62.678 61.300 -0.126 0.000 1.363 45 I CB -0.469 37.346 38.000 -0.308 0.000 1.051 45 I HN 0.379 nan 8.210 nan 0.000 0.413 46 S N 0.730 116.359 115.700 -0.119 0.000 2.399 46 S HA -0.222 4.249 4.470 0.001 0.000 0.231 46 S C 2.350 176.976 174.600 0.042 0.000 1.022 46 S CA 1.568 59.672 58.200 -0.160 0.000 0.983 46 S CB -0.615 62.302 63.200 -0.472 0.000 0.803 46 S HN 0.397 nan 8.310 nan 0.000 0.480 47 M N 1.451 121.045 119.600 -0.010 0.000 2.200 47 M HA 0.537 5.018 4.480 0.001 0.000 0.265 47 M C 2.725 179.050 176.300 0.042 0.000 1.066 47 M CA 1.790 57.093 55.300 0.004 0.000 1.127 47 M CB -2.293 30.285 32.600 -0.037 0.000 1.379 47 M HN 0.746 nan 8.290 nan 0.000 0.420 48 A N -0.542 122.306 122.820 0.046 0.000 1.877 48 A HA -0.160 4.161 4.320 0.001 0.000 0.216 48 A C 2.450 180.154 177.584 0.201 0.000 1.186 48 A CA 1.852 53.942 52.037 0.089 0.000 0.620 48 A CB -1.453 17.587 19.000 0.066 0.000 0.822 48 A HN 0.813 nan 8.150 nan 0.000 0.443 49 C N -0.537 118.948 119.300 0.308 0.000 2.422 49 C HA -0.066 4.395 4.460 0.001 0.000 0.279 49 C C 2.650 177.877 174.990 0.396 0.000 1.305 49 C CA 1.199 60.507 59.018 0.483 0.000 1.757 49 C CB -1.124 26.988 27.740 0.620 0.000 1.962 49 C HN 0.591 nan 8.230 nan 0.000 0.499 50 K N 0.359 120.915 120.400 0.260 0.000 2.097 50 K HA -0.164 4.157 4.320 0.001 0.000 0.206 50 K C 2.181 178.819 176.600 0.063 0.000 1.049 50 K CA 1.303 57.663 56.287 0.121 0.000 0.933 50 K CB -0.168 32.341 32.500 0.015 0.000 0.717 50 K HN 0.644 nan 8.250 nan 0.000 0.442 51 Q N 0.223 120.060 119.800 0.062 0.000 2.137 51 Q HA 0.005 4.346 4.340 0.001 0.000 0.198 51 Q C 2.107 178.102 176.000 -0.008 0.000 0.960 51 Q CA 0.818 56.633 55.803 0.021 0.000 0.847 51 Q CB 0.088 28.841 28.738 0.026 0.000 0.915 51 Q HN 0.319 nan 8.270 nan 0.000 0.448 52 I N 0.913 121.487 120.570 0.006 0.000 2.315 52 I HA -0.209 3.962 4.170 0.001 0.000 0.248 52 I C 2.417 178.302 176.117 -0.386 0.000 1.117 52 I CA 0.766 61.995 61.300 -0.118 0.000 1.404 52 I CB -0.396 37.601 38.000 -0.006 0.000 1.071 52 I HN 0.122 nan 8.210 nan 0.000 0.419 53 A N -0.159 122.460 122.820 -0.335 0.000 1.940 53 A HA -0.238 4.083 4.320 0.001 0.000 0.219 53 A C 2.495 179.982 177.584 -0.161 0.000 1.176 53 A CA 2.295 54.140 52.037 -0.320 0.000 0.631 53 A CB -0.659 18.412 19.000 0.118 0.000 0.814 53 A HN 0.375 nan 8.150 nan 0.000 0.446 54 S N -0.900 114.743 115.700 -0.095 0.000 2.414 54 S HA 0.042 4.513 4.470 0.001 0.000 0.227 54 S C 1.834 176.393 174.600 -0.068 0.000 1.022 54 S CA 0.833 58.997 58.200 -0.061 0.000 0.958 54 S CB -0.425 62.752 63.200 -0.038 0.000 0.797 54 S HN 0.510 nan 8.310 nan 0.000 0.493 55 L N 0.719 121.888 121.223 -0.089 0.000 2.056 55 L HA -0.044 4.297 4.340 0.001 0.000 0.207 55 L C 2.377 179.201 176.870 -0.077 0.000 1.078 55 L CA 0.890 55.688 54.840 -0.069 0.000 0.749 55 L CB -0.657 41.363 42.059 -0.065 0.000 0.901 55 L HN 0.205 nan 8.230 nan 0.000 0.433 56 V N -0.217 119.619 119.914 -0.131 0.000 2.343 56 V HA -0.303 3.818 4.120 0.001 0.000 0.247 56 V C 2.458 178.525 176.094 -0.046 0.000 1.051 56 V CA 1.754 63.992 62.300 -0.102 0.000 1.036 56 V CB -0.574 31.144 31.823 -0.175 0.000 0.654 56 V HN 0.515 nan 8.190 nan 0.000 0.451 57 Q N -0.264 119.510 119.800 -0.044 0.000 2.170 57 Q HA -0.124 4.217 4.340 0.001 0.000 0.203 57 Q C 2.063 178.055 176.000 -0.013 0.000 0.976 57 Q CA 1.215 57.008 55.803 -0.016 0.000 0.858 57 Q CB -0.130 28.601 28.738 -0.011 0.000 0.907 57 Q HN 0.590 nan 8.270 nan 0.000 0.433 58 R N -0.366 120.122 120.500 -0.020 0.000 2.362 58 R HA 0.276 4.617 4.340 0.001 0.000 0.227 58 R C 1.826 178.119 176.300 -0.011 0.000 0.905 58 R CA 0.371 56.463 56.100 -0.014 0.000 1.067 58 R CB 0.248 30.539 30.300 -0.015 0.000 1.078 58 R HN 0.114 nan 8.270 nan 0.000 0.516 59 A N 2.171 124.983 122.820 -0.013 0.000 1.940 59 A HA -0.289 4.032 4.320 0.001 0.000 0.221 59 A C 1.643 179.225 177.584 -0.003 0.000 1.190 59 A CA 1.832 53.864 52.037 -0.009 0.000 0.647 59 A CB -0.399 18.596 19.000 -0.008 0.000 0.821 59 A HN 0.267 nan 8.150 nan 0.000 0.457 60 N N 0.089 118.788 118.700 -0.001 0.000 2.084 60 N HA -0.117 4.624 4.740 0.001 0.000 0.190 60 N C 1.670 177.180 175.510 0.000 0.000 1.030 60 N CA 1.798 54.848 53.050 0.001 0.000 0.849 60 N CB -0.543 37.946 38.487 0.003 0.000 1.012 60 N HN 0.619 nan 8.380 nan 0.000 0.423 61 I N 0.705 121.275 120.570 -0.001 0.000 2.252 61 I HA -0.180 3.990 4.170 0.001 0.000 0.245 61 I C 2.064 178.180 176.117 -0.002 0.000 1.102 61 I CA 0.728 62.027 61.300 -0.002 0.000 1.385 61 I CB -0.262 37.736 38.000 -0.003 0.000 1.064 61 I HN 0.001 nan 8.210 nan 0.000 0.414 62 S N 1.058 116.756 115.700 -0.003 0.000 2.383 62 S HA -0.155 4.315 4.470 0.001 0.000 0.229 62 S C 1.698 176.297 174.600 -0.000 0.000 1.030 62 S CA 1.357 59.555 58.200 -0.003 0.000 1.002 62 S CB -0.386 62.812 63.200 -0.004 0.000 0.829 62 S HN 0.468 nan 8.310 nan 0.000 0.467 63 N N 1.362 120.062 118.700 0.000 0.000 2.459 63 N HA 0.089 4.830 4.740 0.001 0.000 0.181 63 N C 1.332 176.844 175.510 0.002 0.000 1.046 63 N CA 0.483 53.534 53.050 0.002 0.000 0.904 63 N CB -0.272 38.217 38.487 0.003 0.000 0.964 63 N HN 0.398 nan 8.380 nan 0.000 0.444 64 L N 0.202 121.426 121.223 0.002 0.000 2.395 64 L HA 0.041 4.382 4.340 0.001 0.000 0.218 64 L C 1.492 178.363 176.870 0.001 0.000 1.130 64 L CA 0.718 55.559 54.840 0.002 0.000 0.826 64 L CB -0.802 41.258 42.059 0.001 0.000 0.941 64 L HN 0.183 nan 8.230 nan 0.000 0.451 77 D N 0.456 120.863 120.400 0.011 0.000 2.652 77 D HA -0.030 4.611 4.640 0.001 0.000 0.261 77 D C 1.625 177.931 176.300 0.011 0.000 1.024 77 D CA 0.837 54.843 54.000 0.010 0.000 0.958 77 D CB -0.265 40.541 40.800 0.010 0.000 1.113 77 D HN -0.006 nan 8.370 nan 0.000 0.471 78 Q N -0.110 119.698 119.800 0.013 0.000 2.557 78 Q HA 0.116 4.457 4.340 0.001 0.000 0.217 78 Q C 1.801 177.809 176.000 0.013 0.000 0.978 78 Q CA 1.714 57.526 55.803 0.014 0.000 0.950 78 Q CB -0.370 28.379 28.738 0.017 0.000 0.991 78 Q HN 0.547 nan 8.270 nan 0.000 0.533 79 K N 0.429 120.837 120.400 0.012 0.000 2.190 79 K HA 0.070 4.391 4.320 0.001 0.000 0.202 79 K C 1.708 178.316 176.600 0.013 0.000 1.045 79 K CA 0.955 57.248 56.287 0.011 0.000 0.976 79 K CB -0.282 32.224 32.500 0.010 0.000 0.849 79 K HN 0.233 nan 8.250 nan 0.000 0.468 80 K N -0.110 120.298 120.400 0.013 0.000 2.305 80 K HA 0.093 4.414 4.320 0.001 0.000 0.199 80 K C 1.958 178.569 176.600 0.018 0.000 1.047 80 K CA 0.567 56.863 56.287 0.015 0.000 0.976 80 K CB -0.012 32.496 32.500 0.013 0.000 0.765 80 K HN 0.166 nan 8.250 nan 0.000 0.474 81 L N 1.793 123.025 121.223 0.015 0.000 2.131 81 L HA -0.159 4.182 4.340 0.001 0.000 0.210 81 L C 1.263 178.149 176.870 0.027 0.000 1.092 81 L CA 1.796 56.645 54.840 0.015 0.000 0.759 81 L CB -0.373 41.691 42.059 0.008 0.000 0.903 81 L HN 0.162 nan 8.230 nan 0.000 0.435 82 D N -0.864 119.551 120.400 0.026 0.000 2.092 82 D HA -0.171 4.470 4.640 0.001 0.000 0.193 82 D C 2.314 178.643 176.300 0.048 0.000 0.994 82 D CA 1.785 55.803 54.000 0.030 0.000 0.828 82 D CB -0.398 40.411 40.800 0.015 0.000 0.963 82 D HN 0.235 nan 8.370 nan 0.000 0.450 83 V N 1.571 121.509 119.914 0.040 0.000 2.233 83 V HA -0.253 3.868 4.120 0.001 0.000 0.247 83 V C 2.624 178.755 176.094 0.062 0.000 1.050 83 V CA 1.385 63.714 62.300 0.048 0.000 1.010 83 V CB -0.584 31.260 31.823 0.035 0.000 0.637 83 V HN 0.181 nan 8.190 nan 0.000 0.444 84 I N 0.434 121.034 120.570 0.049 0.000 2.185 84 I HA -0.292 3.879 4.170 0.001 0.000 0.246 84 I C 2.548 178.710 176.117 0.075 0.000 1.088 84 I CA 1.924 63.254 61.300 0.049 0.000 1.347 84 I CB -0.575 37.444 38.000 0.032 0.000 1.041 84 I HN 0.273 nan 8.210 nan 0.000 0.415 85 S N 0.638 116.393 115.700 0.093 0.000 2.399 85 S HA -0.138 4.333 4.470 0.001 0.000 0.231 85 S C 1.736 176.477 174.600 0.234 0.000 1.022 85 S CA 1.184 59.475 58.200 0.152 0.000 0.983 85 S CB -0.345 62.947 63.200 0.154 0.000 0.803 85 S HN 0.451 nan 8.310 nan 0.000 0.480 86 N N 1.228 120.050 118.700 0.203 0.000 2.270 86 N HA -0.007 4.734 4.740 0.001 0.000 0.181 86 N C 1.631 177.272 175.510 0.219 0.000 1.016 86 N CA 0.738 53.939 53.050 0.251 0.000 0.870 86 N CB -0.184 38.414 38.487 0.185 0.000 0.979 86 N HN 0.549 nan 8.380 nan 0.000 0.431 87 E N 0.171 120.452 120.200 0.134 0.000 2.072 87 E HA -0.077 4.274 4.350 0.001 0.000 0.191 87 E C 1.882 178.520 176.600 0.063 0.000 0.985 87 E CA 0.774 57.223 56.400 0.082 0.000 0.801 87 E CB 0.079 29.811 29.700 0.055 0.000 0.750 87 E HN 0.048 nan 8.360 nan 0.000 0.452 88 V N 1.287 121.250 119.914 0.081 0.000 2.332 88 V HA -0.256 3.865 4.120 0.001 0.000 0.248 88 V C 2.040 178.155 176.094 0.034 0.000 1.055 88 V CA 1.777 64.109 62.300 0.054 0.000 1.038 88 V CB -0.525 31.344 31.823 0.077 0.000 0.651 88 V HN 0.248 nan 8.190 nan 0.000 0.450 89 F N 1.406 121.294 119.950 -0.103 0.000 2.102 89 F HA -0.184 4.343 4.527 0.001 0.000 0.298 89 F C 2.552 178.231 175.800 -0.200 0.000 1.105 89 F CA 1.922 59.759 58.000 -0.271 0.000 1.239 89 F CB -0.499 38.227 39.000 -0.457 0.000 0.991 89 F HN 0.089 nan 8.300 nan 0.000 0.474 90 S N 0.901 116.476 115.700 -0.207 0.000 2.359 90 S HA -0.213 4.258 4.470 0.001 0.000 0.224 90 S C 1.691 176.145 174.600 -0.244 0.000 1.035 90 S CA 1.480 59.520 58.200 -0.266 0.000 1.018 90 S CB -0.550 62.615 63.200 -0.059 0.000 0.876 90 S HN 0.478 nan 8.310 nan 0.000 0.448 91 N N 1.213 119.824 118.700 -0.148 0.000 2.120 91 N HA -0.052 4.689 4.740 0.001 0.000 0.188 91 N C 1.703 177.127 175.510 -0.143 0.000 1.024 91 N CA 1.088 54.073 53.050 -0.109 0.000 0.852 91 N CB -0.947 37.503 38.487 -0.061 0.000 1.003 91 N HN 0.386 nan 8.380 nan 0.000 0.424 92 C N 0.064 119.251 119.300 -0.188 0.000 2.437 92 C HA 0.086 4.547 4.460 0.001 0.000 0.283 92 C C 1.928 176.768 174.990 -0.249 0.000 1.424 92 C CA 0.155 59.059 59.018 -0.189 0.000 1.782 92 C CB -1.082 26.554 27.740 -0.173 0.000 1.833 92 C HN 0.283 nan 8.230 nan 0.000 0.532 93 L N -0.142 120.861 121.223 -0.365 0.000 2.857 93 L HA 0.251 4.591 4.340 0.001 0.000 0.249 93 L C 2.157 178.879 176.870 -0.247 0.000 1.172 93 L CA 0.381 55.004 54.840 -0.363 0.000 0.980 93 L CB -0.626 41.072 42.059 -0.601 0.000 1.299 93 L HN 0.161 nan 8.230 nan 0.000 0.535 94 R N 0.051 120.453 120.500 -0.162 0.000 2.152 94 R HA -0.143 4.198 4.340 0.001 0.000 0.232 94 R C 2.217 178.567 176.300 0.084 0.000 1.117 94 R CA 1.581 57.656 56.100 -0.042 0.000 0.981 94 R CB 0.092 30.380 30.300 -0.020 0.000 0.870 94 R HN 0.480 nan 8.270 nan 0.000 0.451 95 S N -1.397 114.318 115.700 0.026 0.000 2.481 95 S HA 0.023 4.494 4.470 0.001 0.000 0.231 95 S C 1.550 176.232 174.600 0.136 0.000 0.996 95 S CA 1.023 59.271 58.200 0.080 0.000 0.942 95 S CB 0.416 63.620 63.200 0.007 0.000 0.768 95 S HN 0.237 nan 8.310 nan 0.000 0.520 96 S N 0.294 116.004 115.700 0.017 0.000 2.514 96 S HA 0.612 5.083 4.470 0.001 0.000 0.223 96 S C 0.824 175.245 174.600 -0.298 0.000 1.046 96 S CA 0.107 58.284 58.200 -0.039 0.000 0.914 96 S CB 0.743 63.882 63.200 -0.103 0.000 0.807 96 S HN 0.894 nan 8.310 nan 0.000 0.497 97 G N 0.343 108.759 108.800 -0.639 0.000 2.322 97 G HA2 0.511 4.472 3.960 0.001 0.000 0.295 97 G HA3 0.511 4.472 3.960 0.001 0.000 0.295 97 G C -1.306 173.136 174.900 -0.763 0.000 1.369 97 G CA -0.536 43.795 45.100 -1.282 0.000 0.821 97 G HN 0.362 nan 8.290 nan 0.000 0.536 98 R N -1.132 119.021 120.500 -0.580 0.000 2.459 98 R HA 0.880 5.221 4.340 0.001 0.000 0.281 98 R C 0.432 176.657 176.300 -0.125 0.000 1.050 98 R CA 0.304 56.286 56.100 -0.196 0.000 1.055 98 R CB 1.079 31.348 30.300 -0.053 0.000 1.045 98 R HN 1.976 nan 8.270 nan 0.000 0.495 99 T N 0.191 114.710 114.554 -0.060 0.000 2.881 99 T HA 0.642 4.992 4.350 0.001 0.000 0.291 99 T C 0.361 175.090 174.700 0.049 0.000 0.990 99 T CA 0.158 62.263 62.100 0.008 0.000 0.976 99 T CB 1.064 69.938 68.868 0.011 0.000 0.970 99 T HN 1.072 nan 8.240 nan 0.000 0.438 100 G N 2.960 111.799 108.800 0.065 0.000 2.613 100 G HA2 0.786 4.746 3.960 0.001 0.000 0.303 100 G HA3 0.786 4.746 3.960 0.001 0.000 0.303 100 G C -0.943 174.002 174.900 0.074 0.000 1.312 100 G CA -0.977 44.159 45.100 0.060 0.000 1.036 100 G HN 0.859 nan 8.290 nan 0.000 0.513 101 I N -0.251 120.352 120.570 0.055 0.000 2.569 101 I HA 0.291 4.462 4.170 0.001 0.000 0.290 101 I C -0.801 175.333 176.117 0.028 0.000 1.088 101 I CA -0.526 60.802 61.300 0.046 0.000 1.047 101 I CB 2.720 40.750 38.000 0.050 0.000 1.237 101 I HN 0.206 nan 8.210 nan 0.000 0.421 102 I N 5.643 126.213 120.570 0.001 0.000 2.282 102 I HA 0.330 4.500 4.170 0.001 0.000 0.290 102 I C 0.836 176.975 176.117 0.036 0.000 1.090 102 I CA -0.338 60.965 61.300 0.005 0.000 1.231 102 I CB 0.995 38.953 38.000 -0.070 0.000 1.434 102 I HN 0.633 nan 8.210 nan 0.000 0.487 103 A N 4.573 127.431 122.820 0.064 0.000 2.555 103 A HA 0.400 4.721 4.320 0.001 0.000 0.233 103 A C 0.843 178.472 177.584 0.075 0.000 1.060 103 A CA 0.282 52.352 52.037 0.056 0.000 0.759 103 A CB 0.022 19.048 19.000 0.044 0.000 0.995 103 A HN 0.839 nan 8.150 nan 0.000 0.506 104 S N 0.735 116.446 115.700 0.020 0.000 2.545 104 S HA 0.516 4.987 4.470 0.001 0.000 0.275 104 S C 1.170 175.719 174.600 -0.085 0.000 1.299 104 S CA 0.391 58.576 58.200 -0.025 0.000 1.048 104 S CB 0.263 63.449 63.200 -0.023 0.000 0.938 104 S HN 1.263 nan 8.310 nan 0.000 0.496 105 E N 1.883 121.960 120.200 -0.205 0.000 2.008 105 E HA 0.222 4.573 4.350 0.001 0.000 0.191 105 E C 1.573 178.113 176.600 -0.099 0.000 0.986 105 E CA 1.941 58.229 56.400 -0.187 0.000 0.807 105 E CB -1.391 28.128 29.700 -0.301 0.000 0.766 105 E HN 1.037 nan 8.360 nan 0.000 0.450 106 E N -0.564 119.582 120.200 -0.090 0.000 3.388 106 E HA 0.497 4.848 4.350 0.001 0.000 0.402 106 E C 2.157 178.739 176.600 -0.029 0.000 0.387 106 E CA 1.063 57.435 56.400 -0.047 0.000 2.276 106 E CB -1.141 28.537 29.700 -0.036 0.000 2.207 106 E HN 0.656 nan 8.360 nan 0.000 0.469 107 E N -0.044 120.146 120.200 -0.017 0.000 2.122 107 E HA 0.207 4.557 4.350 0.001 0.000 0.190 107 E C 1.460 178.056 176.600 -0.007 0.000 0.977 107 E CA 1.335 57.731 56.400 -0.005 0.000 0.820 107 E CB -1.517 28.187 29.700 0.006 0.000 0.770 107 E HN 1.016 nan 8.360 nan 0.000 0.462 108 D N -0.405 119.988 120.400 -0.012 0.000 2.445 108 D HA 0.197 4.838 4.640 0.001 0.000 0.225 108 D C 0.529 176.821 176.300 -0.014 0.000 1.302 108 D CA 1.052 55.047 54.000 -0.008 0.000 0.887 108 D CB -0.080 40.719 40.800 -0.001 0.000 1.251 108 D HN 0.569 nan 8.370 nan 0.000 0.545 109 V N 1.918 121.819 119.914 -0.021 0.000 2.498 109 V HA 0.484 4.605 4.120 0.001 0.000 0.279 109 V C -1.714 174.343 176.094 -0.062 0.000 1.048 109 V CA -1.198 61.079 62.300 -0.039 0.000 0.967 109 V CB 1.144 32.934 31.823 -0.055 0.000 0.988 109 V HN 0.738 nan 8.190 nan 0.000 0.473 110 P HA 0.178 nan 4.420 nan 0.000 0.271 110 P C -0.663 176.573 177.300 -0.107 0.000 1.220 110 P CA 0.014 63.083 63.100 -0.053 0.000 0.768 110 P CB 1.135 32.827 31.700 -0.012 0.000 0.848 111 V N 3.394 123.194 119.914 -0.190 0.000 2.439 111 V HA 0.461 4.582 4.120 0.001 0.000 0.282 111 V C 0.752 176.785 176.094 -0.101 0.000 1.039 111 V CA -0.638 61.506 62.300 -0.259 0.000 0.913 111 V CB 1.111 32.544 31.823 -0.649 0.000 0.983 111 V HN 0.706 nan 8.190 nan 0.000 0.460 112 A N 5.080 127.893 122.820 -0.012 0.000 2.274 112 A HA 0.745 5.066 4.320 0.001 0.000 0.309 112 A C -0.563 177.116 177.584 0.158 0.000 1.226 112 A CA -0.413 51.691 52.037 0.110 0.000 0.853 112 A CB 0.854 19.970 19.000 0.193 0.000 1.146 112 A HN 0.682 nan 8.150 nan 0.000 0.518 113 V N 3.362 123.385 119.914 0.181 0.000 2.409 113 V HA 0.379 4.500 4.120 0.001 0.000 0.291 113 V C -0.033 176.187 176.094 0.210 0.000 1.020 113 V CA -0.631 61.787 62.300 0.196 0.000 0.848 113 V CB 1.453 33.350 31.823 0.125 0.000 0.990 113 V HN 0.939 nan 8.190 nan 0.000 0.430 114 E N 4.269 124.619 120.200 0.251 0.000 2.166 114 E HA 0.370 4.721 4.350 0.001 0.000 0.275 114 E C -1.016 175.626 176.600 0.070 0.000 0.941 114 E CA -0.438 56.035 56.400 0.122 0.000 0.784 114 E CB 1.926 31.669 29.700 0.072 0.000 1.115 114 E HN 0.825 nan 8.360 nan 0.000 0.399 115 E N 3.083 123.275 120.200 -0.014 0.000 2.165 115 E HA 0.268 4.619 4.350 0.001 0.000 0.266 115 E C -0.920 175.610 176.600 -0.116 0.000 0.889 115 E CA -0.571 55.820 56.400 -0.015 0.000 0.756 115 E CB 1.137 30.834 29.700 -0.004 0.000 1.131 115 E HN 0.372 nan 8.360 nan 0.000 0.411 116 S N 3.075 118.744 115.700 -0.051 0.000 2.563 116 S HA -0.049 4.422 4.470 0.001 0.000 0.284 116 S C 0.528 175.070 174.600 -0.097 0.000 1.331 116 S CA -0.123 58.023 58.200 -0.090 0.000 1.047 116 S CB 0.183 63.442 63.200 0.099 0.000 0.859 116 S HN 0.498 nan 8.310 nan 0.000 0.514 117 Y N 1.597 121.918 120.300 0.035 0.000 2.333 117 Y HA -0.153 4.397 4.550 0.001 0.000 0.290 117 Y C 2.793 178.705 175.900 0.020 0.000 1.144 117 Y CA 1.156 59.268 58.100 0.019 0.000 1.228 117 Y CB -0.784 37.682 38.460 0.010 0.000 0.985 117 Y HN 0.776 nan 8.280 nan 0.000 0.542 118 S N -1.350 114.449 115.700 0.166 0.000 2.436 118 S HA 0.117 4.588 4.470 0.001 0.000 0.228 118 S C 1.996 176.620 174.600 0.040 0.000 1.014 118 S CA 0.656 58.913 58.200 0.095 0.000 0.950 118 S CB -0.557 62.697 63.200 0.090 0.000 0.784 118 S HN 0.609 nan 8.310 nan 0.000 0.504 119 G N 1.455 110.272 108.800 0.028 0.000 2.136 119 G HA2 -0.246 3.715 3.960 0.001 0.000 0.242 119 G HA3 -0.246 3.715 3.960 0.001 0.000 0.242 119 G C 0.638 175.496 174.900 -0.069 0.000 0.989 119 G CA 0.332 45.429 45.100 -0.004 0.000 0.682 119 G HN 0.492 nan 8.290 nan 0.000 0.522 120 N N -0.875 117.742 118.700 -0.138 0.000 2.405 120 N HA 0.163 4.904 4.740 0.001 0.000 0.175 120 N C -0.051 175.032 175.510 -0.711 0.000 1.051 120 N CA 0.861 53.645 53.050 -0.443 0.000 0.899 120 N CB 0.247 38.386 38.487 -0.580 0.000 1.000 120 N HN 0.574 nan 8.380 nan 0.000 0.451 121 Y N -0.395 119.930 120.300 0.042 0.000 2.534 121 Y HA 0.533 5.083 4.550 0.001 0.000 0.345 121 Y C -0.468 175.474 175.900 0.071 0.000 1.031 121 Y CA -0.830 57.306 58.100 0.061 0.000 1.022 121 Y CB 1.988 40.478 38.460 0.050 0.000 1.292 121 Y HN -0.279 nan 8.280 nan 0.000 0.459 122 I N 3.221 123.968 120.570 0.295 0.000 2.447 122 I HA 0.456 4.627 4.170 0.001 0.000 0.287 122 I C -1.221 175.088 176.117 0.320 0.000 1.023 122 I CA -1.037 60.414 61.300 0.252 0.000 1.083 122 I CB 1.855 39.988 38.000 0.221 0.000 1.245 122 I HN 0.258 nan 8.210 nan 0.000 0.434 123 V N 7.066 127.152 119.914 0.286 0.000 2.357 123 V HA 0.320 4.441 4.120 0.001 0.000 0.284 123 V C 0.016 176.329 176.094 0.365 0.000 1.018 123 V CA -0.677 61.823 62.300 0.334 0.000 0.841 123 V CB 1.902 33.920 31.823 0.325 0.000 0.991 123 V HN 0.396 nan 8.190 nan 0.000 0.437 124 V N 6.113 126.259 119.914 0.387 0.000 2.364 124 V HA 0.422 4.543 4.120 0.001 0.000 0.272 124 V C -0.525 175.752 176.094 0.305 0.000 1.036 124 V CA -0.361 62.140 62.300 0.336 0.000 0.880 124 V CB 1.110 33.176 31.823 0.407 0.000 0.991 124 V HN 0.696 nan 8.190 nan 0.000 0.460 125 F N 3.919 123.833 119.950 -0.061 0.000 2.477 125 F HA 0.527 5.054 4.527 0.001 0.000 0.335 125 F C -0.183 175.484 175.800 -0.222 0.000 1.130 125 F CA -0.720 57.127 58.000 -0.256 0.000 0.948 125 F CB 1.515 39.910 39.000 -1.009 0.000 1.154 125 F HN 0.441 nan 8.300 nan 0.000 0.439 126 D N 8.885 128.916 120.400 -0.614 0.000 2.443 126 D HA 0.262 4.903 4.640 0.001 0.000 0.221 126 D C -1.656 174.154 176.300 -0.817 0.000 1.097 126 D CA -2.320 51.383 54.000 -0.494 0.000 0.865 126 D CB 1.771 42.405 40.800 -0.276 0.000 1.034 126 D HN 0.247 nan 8.370 nan 0.000 0.511 127 P HA -0.149 nan 4.420 nan 0.000 0.214 127 P C 0.309 177.526 177.300 -0.138 0.000 1.169 127 P CA 1.024 63.916 63.100 -0.346 0.000 0.908 127 P CB 0.741 32.445 31.700 0.007 0.000 0.791 128 L N -0.385 120.784 121.223 -0.089 0.000 2.354 128 L HA 0.262 4.603 4.340 0.001 0.000 0.264 128 L C 1.114 177.951 176.870 -0.055 0.000 1.008 128 L CA -0.725 54.112 54.840 -0.005 0.000 0.819 128 L CB 2.043 44.118 42.059 0.028 0.000 1.339 128 L HN -0.153 nan 8.230 nan 0.000 0.420 129 D N -0.340 120.037 120.400 -0.039 0.000 2.349 129 D HA 0.138 4.779 4.640 0.001 0.000 0.224 129 D C 0.395 176.671 176.300 -0.040 0.000 1.029 129 D CA 0.259 54.218 54.000 -0.069 0.000 0.879 129 D CB 0.575 41.317 40.800 -0.097 0.000 0.906 129 D HN 0.536 nan 8.370 nan 0.000 0.528 130 G N -1.316 107.474 108.800 -0.017 0.000 2.646 130 G HA2 0.389 4.350 3.960 0.001 0.000 0.291 130 G HA3 0.389 4.350 3.960 0.001 0.000 0.291 130 G C -0.049 174.854 174.900 0.005 0.000 1.445 130 G CA -0.194 44.905 45.100 -0.002 0.000 0.814 130 G HN 0.059 nan 8.290 nan 0.000 0.495 131 S N -1.480 114.226 115.700 0.011 0.000 2.539 131 S HA 0.361 4.832 4.470 0.001 0.000 0.221 131 S C 0.994 175.606 174.600 0.019 0.000 0.987 131 S CA 0.584 58.791 58.200 0.012 0.000 0.929 131 S CB 0.440 63.645 63.200 0.009 0.000 0.832 131 S HN 0.964 nan 8.310 nan 0.000 0.492 132 S N 1.317 117.032 115.700 0.026 0.000 2.525 132 S HA 0.408 4.879 4.470 0.001 0.000 0.278 132 S C 0.653 175.269 174.600 0.028 0.000 1.234 132 S CA -0.637 57.581 58.200 0.031 0.000 1.058 132 S CB 0.622 63.848 63.200 0.043 0.000 0.983 132 S HN 0.288 nan 8.310 nan 0.000 0.495 133 N N 3.086 121.802 118.700 0.026 0.000 2.300 133 N HA -0.018 4.723 4.740 0.001 0.000 0.179 133 N C 1.484 177.009 175.510 0.026 0.000 1.016 133 N CA 0.649 53.713 53.050 0.024 0.000 0.876 133 N CB -0.588 37.911 38.487 0.021 0.000 0.979 133 N HN 0.611 nan 8.380 nan 0.000 0.432 134 L N 1.190 122.431 121.223 0.030 0.000 2.017 134 L HA -0.105 4.236 4.340 0.001 0.000 0.208 134 L C 0.966 177.855 176.870 0.032 0.000 1.073 134 L CA 1.888 56.748 54.840 0.033 0.000 0.745 134 L CB -0.450 41.634 42.059 0.042 0.000 0.894 134 L HN -0.026 nan 8.230 nan 0.000 0.432 135 D N -0.195 120.225 120.400 0.033 0.000 2.277 135 D HA 0.040 4.681 4.640 0.001 0.000 0.208 135 D C 1.608 177.914 176.300 0.011 0.000 0.962 135 D CA 1.147 55.160 54.000 0.022 0.000 0.865 135 D CB 0.014 40.833 40.800 0.032 0.000 0.939 135 D HN 0.476 nan 8.370 nan 0.000 0.510 136 A N 0.006 122.838 122.820 0.020 0.000 2.507 136 A HA 0.545 4.866 4.320 0.001 0.000 0.270 136 A C 1.887 179.487 177.584 0.026 0.000 1.318 136 A CA 0.452 52.504 52.037 0.024 0.000 0.924 136 A CB -0.048 18.970 19.000 0.031 0.000 1.061 136 A HN 0.096 nan 8.150 nan 0.000 0.516 137 A N -0.104 122.729 122.820 0.022 0.000 1.940 137 A HA -0.000 4.321 4.320 0.001 0.000 0.219 137 A C 1.913 179.511 177.584 0.024 0.000 1.176 137 A CA 2.371 54.421 52.037 0.022 0.000 0.631 137 A CB -0.437 18.575 19.000 0.020 0.000 0.814 137 A HN 1.270 nan 8.150 nan 0.000 0.446 138 V N -4.412 115.516 119.914 0.023 0.000 3.539 138 V HA 0.400 4.520 4.120 0.001 0.000 0.262 138 V C 0.476 176.593 176.094 0.039 0.000 1.381 138 V CA 0.834 63.151 62.300 0.028 0.000 1.060 138 V CB -0.432 31.404 31.823 0.021 0.000 0.842 138 V HN 0.937 nan 8.190 nan 0.000 0.445 139 S N -1.124 114.597 115.700 0.036 0.000 2.588 139 S HA 0.780 5.251 4.470 0.001 0.000 0.269 139 S C -0.644 173.985 174.600 0.047 0.000 1.157 139 S CA 0.345 58.574 58.200 0.049 0.000 0.824 139 S CB 2.279 65.492 63.200 0.022 0.000 1.126 139 S HN 0.874 nan 8.310 nan 0.000 0.464 140 T N -0.695 113.906 114.554 0.078 0.000 2.658 140 T HA 0.804 5.155 4.350 0.001 0.000 0.305 140 T C -0.625 174.123 174.700 0.080 0.000 1.551 140 T CA 0.165 62.313 62.100 0.080 0.000 0.985 140 T CB 0.759 69.703 68.868 0.127 0.000 1.731 140 T HN 2.264 nan 8.240 nan 0.000 0.486 141 G N 0.454 109.294 108.800 0.066 0.000 2.356 141 G HA2 0.524 4.484 3.960 0.001 0.000 0.294 141 G HA3 0.524 4.484 3.960 0.001 0.000 0.294 141 G C -1.566 173.308 174.900 -0.043 0.000 1.423 141 G CA -0.324 44.703 45.100 -0.121 0.000 0.806 141 G HN 0.793 nan 8.290 nan 0.000 0.527 142 S N -0.795 114.851 115.700 -0.090 0.000 2.549 142 S HA 0.795 5.265 4.470 0.001 0.000 0.297 142 S C -0.369 174.161 174.600 -0.117 0.000 1.115 142 S CA -0.420 57.711 58.200 -0.114 0.000 1.059 142 S CB 1.268 64.492 63.200 0.039 0.000 1.046 142 S HN 0.528 nan 8.310 nan 0.000 0.506 143 I N 3.166 123.596 120.570 -0.232 0.000 2.533 143 I HA 0.560 4.731 4.170 0.001 0.000 0.290 143 I C -1.101 174.965 176.117 -0.086 0.000 1.056 143 I CA -0.773 60.428 61.300 -0.165 0.000 1.057 143 I CB 1.507 39.393 38.000 -0.190 0.000 1.240 143 I HN 0.673 nan 8.210 nan 0.000 0.423 144 F N 3.139 123.071 119.950 -0.030 0.000 2.613 144 F HA 1.001 5.529 4.527 0.001 0.000 0.314 144 F C -0.286 175.547 175.800 0.055 0.000 1.075 144 F CA -0.968 57.074 58.000 0.071 0.000 0.945 144 F CB 1.814 40.963 39.000 0.248 0.000 1.310 144 F HN 0.421 nan 8.300 nan 0.000 0.467 145 G N 1.604 110.567 108.800 0.272 0.000 2.719 145 G HA2 0.663 4.624 3.960 0.001 0.000 0.298 145 G HA3 0.663 4.624 3.960 0.001 0.000 0.298 145 G C -2.046 172.881 174.900 0.045 0.000 1.411 145 G CA -0.958 44.161 45.100 0.032 0.000 0.991 145 G HN 0.803 nan 8.290 nan 0.000 0.509 146 I N 1.459 121.951 120.570 -0.132 0.000 2.410 146 I HA 0.355 4.526 4.170 0.001 0.000 0.286 146 I C -1.016 174.967 176.117 -0.222 0.000 1.009 146 I CA -0.765 60.520 61.300 -0.025 0.000 1.111 146 I CB 1.560 39.624 38.000 0.106 0.000 1.262 146 I HN 0.385 nan 8.210 nan 0.000 0.443 147 Y N 3.268 123.656 120.300 0.146 0.000 2.457 147 Y HA 0.450 5.000 4.550 0.001 0.000 0.333 147 Y C 0.597 176.567 175.900 0.117 0.000 1.119 147 Y CA -0.746 57.409 58.100 0.092 0.000 1.143 147 Y CB 1.917 40.404 38.460 0.045 0.000 1.230 147 Y HN 0.393 nan 8.280 nan 0.000 0.469 148 S N 3.007 118.829 115.700 0.203 0.000 2.532 148 S HA 0.512 4.982 4.470 0.001 0.000 0.318 148 S C -2.299 172.319 174.600 0.030 0.000 1.083 148 S CA -1.154 57.080 58.200 0.057 0.000 1.131 148 S CB 0.034 63.243 63.200 0.015 0.000 0.973 148 S HN 0.668 nan 8.310 nan 0.000 0.468 149 P HA 0.413 nan 4.420 nan 0.000 0.271 149 P C 0.033 177.316 177.300 -0.029 0.000 1.226 149 P CA 0.074 63.172 63.100 -0.005 0.000 0.765 149 P CB -0.071 31.625 31.700 -0.007 0.000 0.835 165 T N 3.288 117.861 114.554 0.032 0.000 2.888 165 T HA 0.295 4.646 4.350 0.001 0.000 0.301 165 T C 0.223 174.943 174.700 0.033 0.000 1.001 165 T CA 0.132 62.252 62.100 0.034 0.000 1.147 165 T CB 0.789 69.676 68.868 0.031 0.000 0.931 165 T HN 0.116 nan 8.240 nan 0.000 0.541 166 L N 3.368 124.612 121.223 0.036 0.000 2.313 166 L HA 0.443 4.784 4.340 0.001 0.000 0.282 166 L C 1.278 178.169 176.870 0.036 0.000 1.092 166 L CA -0.589 54.271 54.840 0.034 0.000 0.831 166 L CB 0.216 42.295 42.059 0.033 0.000 1.159 166 L HN 0.730 nan 8.230 nan 0.000 0.442 167 G N 1.414 110.233 108.800 0.032 0.000 2.547 167 G HA2 0.303 4.264 3.960 0.001 0.000 0.291 167 G HA3 0.303 4.264 3.960 0.001 0.000 0.291 167 G C 0.862 175.782 174.900 0.033 0.000 1.211 167 G CA -0.160 44.960 45.100 0.033 0.000 0.950 167 G HN 0.682 nan 8.290 nan 0.000 0.504 168 T N 0.488 115.063 114.554 0.036 0.000 2.572 168 T HA -0.349 4.002 4.350 0.001 0.000 0.258 168 T C 2.598 177.312 174.700 0.023 0.000 1.154 168 T CA 3.320 65.441 62.100 0.034 0.000 1.157 168 T CB -1.048 67.839 68.868 0.030 0.000 0.856 168 T HN 0.868 nan 8.240 nan 0.000 0.443 169 E N 1.687 121.897 120.200 0.018 0.000 2.070 169 E HA -0.289 4.062 4.350 0.001 0.000 0.197 169 E C 1.922 178.527 176.600 0.009 0.000 1.004 169 E CA 2.011 58.419 56.400 0.012 0.000 0.805 169 E CB -1.139 28.568 29.700 0.011 0.000 0.744 169 E HN 0.804 nan 8.360 nan 0.000 0.451 170 E N 0.425 120.633 120.200 0.014 0.000 2.085 170 E HA -0.180 4.170 4.350 0.001 0.000 0.194 170 E C 2.381 178.985 176.600 0.007 0.000 0.994 170 E CA 1.631 58.038 56.400 0.013 0.000 0.801 170 E CB -0.180 29.531 29.700 0.019 0.000 0.743 170 E HN 0.745 nan 8.360 nan 0.000 0.453 171 Q N -0.103 119.702 119.800 0.010 0.000 2.050 171 Q HA -0.145 4.196 4.340 0.001 0.000 0.202 171 Q C 2.284 178.276 176.000 -0.014 0.000 0.980 171 Q CA 1.300 57.103 55.803 0.000 0.000 0.840 171 Q CB -0.198 28.544 28.738 0.006 0.000 0.898 171 Q HN 0.001 nan 8.270 nan 0.000 0.424 172 R N 0.654 121.150 120.500 -0.007 0.000 2.170 172 R HA -0.147 4.194 4.340 0.001 0.000 0.242 172 R C 2.057 178.343 176.300 -0.023 0.000 1.145 172 R CA 1.378 57.470 56.100 -0.013 0.000 0.984 172 R CB -0.945 29.353 30.300 -0.003 0.000 0.869 172 R HN 0.394 nan 8.270 nan 0.000 0.455 173 C N -1.054 118.235 119.300 -0.018 0.000 2.485 173 C HA 0.261 4.722 4.460 0.001 0.000 0.277 173 C C 2.250 177.218 174.990 -0.037 0.000 1.376 173 C CA -0.141 58.863 59.018 -0.022 0.000 1.759 173 C CB -0.750 26.984 27.740 -0.011 0.000 1.970 173 C HN 0.586 nan 8.230 nan 0.000 0.509 174 I N 0.509 121.055 120.570 -0.041 0.000 2.500 174 I HA -0.078 4.093 4.170 0.001 0.000 0.252 174 I C 2.261 178.306 176.117 -0.119 0.000 1.142 174 I CA 1.047 62.309 61.300 -0.065 0.000 1.451 174 I CB -0.190 37.790 38.000 -0.034 0.000 1.093 174 I HN 0.123 nan 8.210 nan 0.000 0.430 175 V N 1.123 120.974 119.914 -0.105 0.000 2.515 175 V HA -0.198 3.923 4.120 0.001 0.000 0.250 175 V C 1.877 177.897 176.094 -0.123 0.000 1.058 175 V CA 1.551 63.771 62.300 -0.132 0.000 1.064 175 V CB -0.836 30.926 31.823 -0.102 0.000 0.675 175 V HN 0.474 nan 8.190 nan 0.000 0.461 176 N N -0.127 118.520 118.700 -0.090 0.000 2.416 176 N HA -0.005 4.735 4.740 0.001 0.000 0.177 176 N C 1.607 177.071 175.510 -0.077 0.000 1.036 176 N CA 0.791 53.798 53.050 -0.071 0.000 0.901 176 N CB 0.379 38.838 38.487 -0.047 0.000 0.976 176 N HN 0.395 nan 8.380 nan 0.000 0.444 177 V N 0.511 120.368 119.914 -0.096 0.000 2.492 177 V HA 0.019 4.140 4.120 0.001 0.000 0.241 177 V C 0.791 176.795 176.094 -0.150 0.000 1.041 177 V CA 0.565 62.810 62.300 -0.091 0.000 1.057 177 V CB 0.020 31.801 31.823 -0.070 0.000 0.711 177 V HN 0.185 nan 8.190 nan 0.000 0.468 178 C N 2.772 121.895 119.300 -0.295 0.000 2.383 178 C HA 0.400 4.861 4.460 0.001 0.000 0.350 178 C C 0.407 175.142 174.990 -0.424 0.000 1.173 178 C CA -0.562 58.067 59.018 -0.648 0.000 1.645 178 C CB -1.756 25.331 27.740 -1.089 0.000 2.221 178 C HN 0.540 nan 8.230 nan 0.000 0.528 179 Q N 3.472 123.159 119.800 -0.188 0.000 2.607 179 Q HA 0.176 4.517 4.340 0.001 0.000 0.247 179 Q C -1.928 174.106 176.000 0.058 0.000 1.033 179 Q CA -1.531 54.235 55.803 -0.063 0.000 0.769 179 Q CB 1.388 30.106 28.738 -0.033 0.000 1.169 179 Q HN 0.406 nan 8.270 nan 0.000 0.508 180 P HA -0.269 nan 4.420 nan 0.000 0.219 180 P C 1.205 178.511 177.300 0.010 0.000 1.158 180 P CA 1.786 64.971 63.100 0.142 0.000 0.895 180 P CB 0.172 31.920 31.700 0.080 0.000 0.792 181 G N -2.074 106.733 108.800 0.012 0.000 2.776 181 G HA2 -0.035 3.926 3.960 0.001 0.000 0.209 181 G HA3 -0.035 3.926 3.960 0.001 0.000 0.209 181 G C 1.036 175.939 174.900 0.005 0.000 1.145 181 G CA 0.970 46.074 45.100 0.007 0.000 0.791 181 G HN 0.460 nan 8.290 nan 0.000 0.530 182 S N -0.411 115.293 115.700 0.006 0.000 3.113 182 S HA -0.013 4.458 4.470 0.001 0.000 0.265 182 S C 1.124 175.734 174.600 0.017 0.000 1.079 182 S CA 0.350 58.556 58.200 0.011 0.000 0.892 182 S CB -0.150 63.058 63.200 0.014 0.000 0.880 182 S HN 0.327 nan 8.310 nan 0.000 0.444 183 N N 1.166 119.900 118.700 0.057 0.000 2.234 183 N HA 0.378 5.118 4.740 0.001 0.000 0.227 183 N C -0.469 175.100 175.510 0.098 0.000 1.151 183 N CA -0.452 52.654 53.050 0.092 0.000 0.865 183 N CB 0.273 38.833 38.487 0.121 0.000 1.066 183 N HN 0.391 nan 8.380 nan 0.000 0.515 184 L N 0.962 122.143 121.223 -0.070 0.000 2.283 184 L HA 0.380 4.721 4.340 0.001 0.000 0.287 184 L C 0.541 177.158 176.870 -0.423 0.000 1.073 184 L CA -0.157 54.426 54.840 -0.429 0.000 0.822 184 L CB 0.374 42.078 42.059 -0.592 0.000 1.186 184 L HN 0.190 nan 8.230 nan 0.000 0.436 185 L N 4.470 125.551 121.223 -0.236 0.000 2.130 185 L HA 0.393 4.733 4.340 0.001 0.000 0.200 185 L C 0.892 177.810 176.870 0.079 0.000 1.075 185 L CA 0.725 55.545 54.840 -0.034 0.000 0.768 185 L CB -0.288 41.828 42.059 0.094 0.000 0.933 185 L HN 0.767 nan 8.230 nan 0.000 0.451 186 A N -0.941 121.919 122.820 0.066 0.000 2.566 186 A HA 0.873 5.194 4.320 0.001 0.000 0.292 186 A C -1.404 176.272 177.584 0.153 0.000 1.112 186 A CA 0.062 52.240 52.037 0.236 0.000 0.707 186 A CB 1.742 20.883 19.000 0.235 0.000 1.302 186 A HN 0.124 nan 8.150 nan 0.000 0.409 187 A N -0.906 122.011 122.820 0.162 0.000 2.601 187 A HA 0.966 5.287 4.320 0.001 0.000 0.291 187 A C -0.225 177.095 177.584 -0.440 0.000 1.075 187 A CA 0.099 52.059 52.037 -0.128 0.000 0.671 187 A CB 1.003 20.010 19.000 0.012 0.000 1.277 187 A HN 2.667 nan 8.150 nan 0.000 0.417 188 G N -1.179 106.957 108.800 -1.107 0.000 2.428 188 G HA2 0.748 4.709 3.960 0.001 0.000 0.304 188 G HA3 0.748 4.709 3.960 0.001 0.000 0.304 188 G C -1.418 172.834 174.900 -1.081 0.000 1.303 188 G CA 0.371 44.811 45.100 -1.100 0.000 0.825 188 G HN 2.241 nan 8.290 nan 0.000 0.484 189 Y N -3.033 116.824 120.300 -0.739 0.000 2.656 189 Y HA 0.736 5.287 4.550 0.001 0.000 0.334 189 Y C -1.012 174.661 175.900 -0.379 0.000 1.179 189 Y CA -1.643 56.196 58.100 -0.436 0.000 1.050 189 Y CB 1.321 39.582 38.460 -0.332 0.000 1.308 189 Y HN 0.933 nan 8.280 nan 0.000 0.456 190 C N 4.455 123.737 119.300 -0.031 0.000 2.383 190 C HA 0.650 5.111 4.460 0.001 0.000 0.330 190 C C -0.497 174.250 174.990 -0.406 0.000 1.168 190 C CA -0.646 58.283 59.018 -0.148 0.000 1.374 190 C CB 0.019 27.806 27.740 0.080 0.000 2.014 190 C HN 0.959 nan 8.230 nan 0.000 0.439 191 M N 5.889 125.337 119.600 -0.254 0.000 2.188 191 M HA 0.445 4.926 4.480 0.001 0.000 0.357 191 M C -1.539 174.562 176.300 -0.332 0.000 1.204 191 M CA -0.082 55.032 55.300 -0.309 0.000 1.095 191 M CB 0.654 33.145 32.600 -0.182 0.000 1.604 191 M HN 0.746 nan 8.290 nan 0.000 0.464 192 Y N 4.211 124.557 120.300 0.076 0.000 2.593 192 Y HA 0.409 4.961 4.550 0.003 0.000 0.331 192 Y C 0.433 176.361 175.900 0.047 0.000 0.986 192 Y CA -0.521 57.625 58.100 0.076 0.000 1.262 192 Y CB 0.263 38.769 38.460 0.078 0.000 1.098 192 Y HN 0.754 nan 8.280 nan 0.000 0.506 193 S N -0.589 115.201 115.700 0.150 0.000 3.923 193 S HA 0.238 4.709 4.470 0.001 0.000 0.280 193 S C 1.251 175.905 174.600 0.091 0.000 1.070 193 S CA 0.003 58.263 58.200 0.100 0.000 1.300 193 S CB 0.332 63.569 63.200 0.061 0.000 1.322 193 S HN 0.377 nan 8.310 nan 0.000 0.762 194 S N 0.231 115.973 115.700 0.070 0.000 2.493 194 S HA 0.144 4.615 4.470 0.001 0.000 0.243 194 S C 0.662 175.302 174.600 0.067 0.000 0.991 194 S CA 0.914 59.150 58.200 0.061 0.000 0.957 194 S CB -0.645 62.586 63.200 0.052 0.000 0.756 194 S HN 0.954 nan 8.310 nan 0.000 0.521 195 S N -0.859 114.890 115.700 0.081 0.000 2.579 195 S HA 0.610 5.080 4.470 0.001 0.000 0.272 195 S C -1.377 173.294 174.600 0.118 0.000 1.141 195 S CA -0.718 57.537 58.200 0.091 0.000 0.843 195 S CB 1.929 65.181 63.200 0.087 0.000 1.122 195 S HN 0.156 nan 8.310 nan 0.000 0.468 196 V N 5.010 125.020 119.914 0.160 0.000 2.311 196 V HA 0.510 4.631 4.120 0.001 0.000 0.275 196 V C -0.714 175.552 176.094 0.286 0.000 1.022 196 V CA -0.602 61.842 62.300 0.240 0.000 0.830 196 V CB 0.859 32.872 31.823 0.316 0.000 1.012 196 V HN 0.668 nan 8.190 nan 0.000 0.452 197 I N 5.009 125.665 120.570 0.144 0.000 2.441 197 I HA 0.455 4.626 4.170 0.001 0.000 0.295 197 I C -0.562 175.562 176.117 0.011 0.000 0.994 197 I CA -0.763 60.586 61.300 0.082 0.000 1.144 197 I CB 1.586 39.505 38.000 -0.135 0.000 1.314 197 I HN 0.515 nan 8.210 nan 0.000 0.445 198 F N 6.535 126.357 119.950 -0.214 0.000 2.403 198 F HA 0.557 5.084 4.527 0.001 0.000 0.355 198 F C -0.652 174.983 175.800 -0.276 0.000 1.119 198 F CA -0.530 57.235 58.000 -0.392 0.000 1.007 198 F CB 1.226 39.660 39.000 -0.945 0.000 1.194 198 F HN 0.114 nan 8.300 nan 0.000 0.443 199 V N 7.281 126.697 119.914 -0.831 0.000 2.435 199 V HA 0.584 4.705 4.120 0.001 0.000 0.290 199 V C -0.841 174.843 176.094 -0.684 0.000 1.030 199 V CA -0.681 61.204 62.300 -0.691 0.000 0.881 199 V CB 1.562 32.780 31.823 -1.008 0.000 0.983 199 V HN 0.682 nan 8.190 nan 0.000 0.445 200 L N 4.071 125.146 121.223 -0.248 0.000 2.424 200 L HA 0.874 5.215 4.340 0.001 0.000 0.258 200 L C -0.583 176.336 176.870 0.082 0.000 0.995 200 L CA 0.151 54.944 54.840 -0.077 0.000 0.821 200 L CB 2.647 44.819 42.059 0.190 0.000 1.383 200 L HN 0.702 nan 8.230 nan 0.000 0.410 201 T N 4.006 118.621 114.554 0.102 0.000 2.991 201 T HA 0.483 4.834 4.350 0.001 0.000 0.303 201 T C 0.318 175.157 174.700 0.231 0.000 1.015 201 T CA -0.381 61.806 62.100 0.146 0.000 1.007 201 T CB 0.577 69.397 68.868 -0.080 0.000 1.034 201 T HN 0.616 nan 8.240 nan 0.000 0.446 202 I N 2.069 122.817 120.570 0.296 0.000 3.914 202 I HA 0.617 4.788 4.170 0.001 0.000 0.333 202 I C 1.317 177.590 176.117 0.260 0.000 1.449 202 I CA -0.192 61.276 61.300 0.280 0.000 1.135 202 I CB 0.041 38.196 38.000 0.258 0.000 1.073 202 I HN 0.841 nan 8.210 nan 0.000 0.401 203 G N 1.972 110.912 108.800 0.234 0.000 2.192 203 G HA2 -0.204 3.757 3.960 0.001 0.000 0.193 203 G HA3 -0.204 3.757 3.960 0.001 0.000 0.193 203 G C 0.295 175.273 174.900 0.129 0.000 0.999 203 G CA -0.322 44.912 45.100 0.224 0.000 0.659 203 G HN 0.423 nan 8.290 nan 0.000 0.503 204 K N 0.492 120.983 120.400 0.153 0.000 3.239 204 K HA 0.532 4.853 4.320 0.001 0.000 0.204 204 K C 0.477 177.186 176.600 0.181 0.000 1.126 204 K CA 0.148 56.526 56.287 0.151 0.000 0.948 204 K CB 1.201 33.803 32.500 0.172 0.000 0.818 204 K HN 1.447 nan 8.250 nan 0.000 0.480 205 G N 0.017 108.855 108.800 0.063 0.000 2.440 205 G HA2 -0.125 3.835 3.960 0.001 0.000 0.684 205 G HA3 -0.125 3.835 3.960 0.001 0.000 0.684 205 G C -1.378 173.459 174.900 -0.104 0.000 1.309 205 G CA -1.141 43.922 45.100 -0.062 0.000 0.931 205 G HN -0.018 nan 8.290 nan 0.000 0.612 206 V N 0.615 120.332 119.914 -0.329 0.000 2.417 206 V HA 0.748 4.868 4.120 0.001 0.000 0.291 206 V C -0.426 175.333 176.094 -0.558 0.000 1.024 206 V CA -0.490 61.641 62.300 -0.281 0.000 0.861 206 V CB 1.229 32.915 31.823 -0.228 0.000 0.985 206 V HN 0.614 nan 8.190 nan 0.000 0.436 207 F N 3.201 123.022 119.950 -0.216 0.000 2.495 207 F HA 0.671 5.199 4.527 0.001 0.000 0.327 207 F C 0.010 175.517 175.800 -0.488 0.000 1.103 207 F CA -0.866 56.883 58.000 -0.418 0.000 0.949 207 F CB 2.083 40.715 39.000 -0.612 0.000 1.142 207 F HN 0.158 nan 8.300 nan 0.000 0.457 208 V N 3.924 123.575 119.914 -0.439 0.000 2.417 208 V HA 0.410 4.531 4.120 0.001 0.000 0.291 208 V C -0.850 174.960 176.094 -0.474 0.000 1.024 208 V CA -0.887 61.217 62.300 -0.327 0.000 0.861 208 V CB 1.196 32.911 31.823 -0.181 0.000 0.985 208 V HN 0.481 nan 8.190 nan 0.000 0.436 209 F N 1.833 121.763 119.950 -0.032 0.000 2.427 209 F HA 0.509 5.036 4.527 0.002 0.000 0.348 209 F C 0.755 176.668 175.800 0.188 0.000 1.125 209 F CA -0.502 57.522 58.000 0.039 0.000 0.989 209 F CB 1.865 40.848 39.000 -0.029 0.000 1.165 209 F HN 0.345 nan 8.300 nan 0.000 0.442 210 T N 4.494 119.265 114.554 0.362 0.000 2.845 210 T HA 0.338 4.689 4.350 0.001 0.000 0.288 210 T C -0.466 174.479 174.700 0.408 0.000 0.980 210 T CA -0.442 61.864 62.100 0.342 0.000 1.071 210 T CB 1.142 70.120 68.868 0.184 0.000 0.941 210 T HN 0.399 nan 8.240 nan 0.000 0.487 211 L N 3.677 125.101 121.223 0.336 0.000 2.361 211 L HA 0.291 4.632 4.340 0.001 0.000 0.278 211 L C 0.076 176.917 176.870 -0.049 0.000 1.113 211 L CA -0.200 54.596 54.840 -0.072 0.000 0.849 211 L CB 0.360 42.281 42.059 -0.231 0.000 1.155 211 L HN 0.480 nan 8.230 nan 0.000 0.452 212 D N 6.934 127.287 120.400 -0.077 0.000 2.316 212 D HA 0.205 4.846 4.640 0.001 0.000 0.245 212 D C -1.857 174.353 176.300 -0.151 0.000 1.171 212 D CA -1.929 52.031 54.000 -0.068 0.000 0.856 212 D CB 1.885 42.687 40.800 0.003 0.000 1.090 212 D HN 0.389 nan 8.370 nan 0.000 0.476 213 P HA -0.114 nan 4.420 nan 0.000 0.215 213 P C 1.670 178.836 177.300 -0.223 0.000 1.153 213 P CA 0.944 63.954 63.100 -0.150 0.000 0.853 213 P CB 0.295 31.929 31.700 -0.110 0.000 0.788 214 L N -2.466 118.532 121.223 -0.374 0.000 1.994 214 L HA -0.172 4.168 4.340 0.001 0.000 0.208 214 L C 2.098 178.598 176.870 -0.616 0.000 1.071 214 L CA 1.831 56.309 54.840 -0.602 0.000 0.745 214 L CB -1.195 40.254 42.059 -1.017 0.000 0.892 214 L HN 0.047 nan 8.230 nan 0.000 0.431 215 Y N -0.381 119.896 120.300 -0.038 0.000 2.457 215 Y HA 0.301 4.852 4.550 0.002 0.000 0.263 215 Y C 1.661 177.519 175.900 -0.070 0.000 1.164 215 Y CA 0.030 58.104 58.100 -0.044 0.000 1.274 215 Y CB 0.055 38.497 38.460 -0.030 0.000 1.097 215 Y HN 0.295 nan 8.280 nan 0.000 0.523 216 G N 1.226 109.989 108.800 -0.062 0.000 2.323 216 G HA2 -0.261 3.700 3.960 0.001 0.000 0.292 216 G HA3 -0.261 3.700 3.960 0.001 0.000 0.292 216 G C -0.299 174.513 174.900 -0.146 0.000 1.040 216 G CA 0.259 45.290 45.100 -0.116 0.000 0.942 216 G HN 0.350 nan 8.290 nan 0.000 0.506 217 E N -1.185 118.935 120.200 -0.133 0.000 2.272 217 E HA 0.491 4.841 4.350 0.001 0.000 0.269 217 E C -0.571 175.944 176.600 -0.141 0.000 0.877 217 E CA -0.911 55.419 56.400 -0.116 0.000 0.755 217 E CB 1.096 30.812 29.700 0.026 0.000 1.192 217 E HN 0.026 nan 8.360 nan 0.000 0.422 218 F N 1.422 121.363 119.950 -0.015 0.000 2.467 218 F HA 0.144 4.671 4.527 0.001 0.000 0.362 218 F C 0.470 176.338 175.800 0.113 0.000 1.090 218 F CA -0.277 57.734 58.000 0.020 0.000 1.202 218 F CB 0.708 39.629 39.000 -0.132 0.000 1.113 218 F HN 0.016 nan 8.300 nan 0.000 0.541 219 V N 5.728 125.875 119.914 0.388 0.000 2.417 219 V HA 0.211 4.332 4.120 0.001 0.000 0.291 219 V C -0.281 176.009 176.094 0.327 0.000 1.024 219 V CA -1.094 61.394 62.300 0.313 0.000 0.861 219 V CB 1.599 33.542 31.823 0.199 0.000 0.985 219 V HN 0.487 nan 8.190 nan 0.000 0.436 220 L N 5.749 127.154 121.223 0.304 0.000 2.654 220 L HA 0.172 4.513 4.340 0.001 0.000 0.271 220 L C 1.323 178.145 176.870 -0.080 0.000 1.169 220 L CA 1.330 56.112 54.840 -0.098 0.000 0.947 220 L CB 0.780 42.763 42.059 -0.126 0.000 1.232 220 L HN 0.918 nan 8.230 nan 0.000 0.486 221 T N 1.145 115.613 114.554 -0.143 0.000 3.044 221 T HA 0.251 4.602 4.350 0.001 0.000 0.260 221 T C 0.425 175.057 174.700 -0.114 0.000 1.019 221 T CA 0.078 62.136 62.100 -0.070 0.000 0.921 221 T CB -0.001 68.858 68.868 -0.015 0.000 1.053 221 T HN 0.590 nan 8.240 nan 0.000 0.533 222 Q N 0.477 120.156 119.800 -0.202 0.000 2.364 222 Q HA 0.368 4.709 4.340 0.001 0.000 0.257 222 Q C -2.049 173.806 176.000 -0.242 0.000 0.956 222 Q CA -0.413 55.273 55.803 -0.195 0.000 0.924 222 Q CB 1.766 30.383 28.738 -0.202 0.000 1.413 222 Q HN 0.404 nan 8.270 nan 0.000 0.418 223 E N 2.854 122.943 120.200 -0.186 0.000 2.191 223 E HA 0.365 4.716 4.350 0.001 0.000 0.274 223 E C -0.627 175.684 176.600 -0.481 0.000 0.948 223 E CA -0.923 55.329 56.400 -0.247 0.000 0.802 223 E CB 1.023 30.780 29.700 0.095 0.000 1.137 223 E HN 0.668 nan 8.360 nan 0.000 0.397 224 N N 1.942 120.064 118.700 -0.962 0.000 2.686 224 N HA -0.230 4.511 4.740 0.001 0.000 0.261 224 N C -0.511 174.753 175.510 -0.409 0.000 1.001 224 N CA 0.462 53.133 53.050 -0.633 0.000 0.764 224 N CB -0.847 37.457 38.487 -0.305 0.000 0.898 224 N HN 0.542 nan 8.380 nan 0.000 0.544 225 L N 0.679 121.640 121.223 -0.437 0.000 2.525 225 L HA -0.054 4.287 4.340 0.001 0.000 0.278 225 L C 0.398 177.121 176.870 -0.245 0.000 1.218 225 L CA 0.642 55.298 54.840 -0.307 0.000 0.878 225 L CB 0.431 42.309 42.059 -0.303 0.000 1.127 225 L HN 0.154 nan 8.230 nan 0.000 0.492 226 Q N 5.888 125.568 119.800 -0.201 0.000 2.310 226 Q HA 0.351 4.692 4.340 0.001 0.000 0.270 226 Q C -0.661 175.245 176.000 -0.156 0.000 1.025 226 Q CA -0.485 55.222 55.803 -0.159 0.000 0.772 226 Q CB 2.564 31.227 28.738 -0.125 0.000 1.253 226 Q HN 0.675 nan 8.270 nan 0.000 0.450 227 I N 4.053 124.536 120.570 -0.145 0.000 2.416 227 I HA 0.220 4.391 4.170 0.001 0.000 0.288 227 I C -2.058 174.003 176.117 -0.094 0.000 1.051 227 I CA -1.695 59.519 61.300 -0.143 0.000 1.375 227 I CB 1.175 39.090 38.000 -0.141 0.000 1.407 227 I HN 0.278 nan 8.210 nan 0.000 0.516 228 P HA -0.042 nan 4.420 nan 0.000 0.266 228 P C -0.073 177.211 177.300 -0.028 0.000 1.186 228 P CA -0.030 63.039 63.100 -0.051 0.000 0.767 228 P CB 0.388 32.063 31.700 -0.041 0.000 0.820 229 K N 0.379 120.769 120.400 -0.016 0.000 2.442 229 K HA 0.020 4.341 4.320 0.001 0.000 0.198 229 K C 0.655 177.266 176.600 0.019 0.000 1.042 229 K CA 0.972 57.260 56.287 0.001 0.000 0.958 229 K CB -0.326 32.175 32.500 0.001 0.000 0.766 229 K HN 0.689 nan 8.250 nan 0.000 0.474 230 S N -1.951 113.759 115.700 0.016 0.000 2.565 230 S HA 0.667 5.138 4.470 0.001 0.000 0.274 230 S C -0.567 174.041 174.600 0.012 0.000 1.144 230 S CA -0.621 57.599 58.200 0.033 0.000 0.849 230 S CB 2.155 65.377 63.200 0.037 0.000 1.103 230 S HN 0.115 nan 8.310 nan 0.000 0.455 231 G N 0.638 109.447 108.800 0.015 0.000 2.768 231 G HA2 0.529 4.490 3.960 0.001 0.000 0.297 231 G HA3 0.529 4.490 3.960 0.001 0.000 0.297 231 G C -1.270 173.566 174.900 -0.107 0.000 1.430 231 G CA -0.936 44.149 45.100 -0.026 0.000 1.030 231 G HN 0.652 nan 8.290 nan 0.000 0.553 232 K N 1.632 121.875 120.400 -0.263 0.000 3.006 232 K HA 0.332 4.653 4.320 0.001 0.000 0.262 232 K C -0.365 176.039 176.600 -0.326 0.000 1.289 232 K CA 0.183 56.062 56.287 -0.679 0.000 1.245 232 K CB -0.141 31.936 32.500 -0.706 0.000 1.614 232 K HN 0.367 nan 8.250 nan 0.000 0.322 233 I N 1.086 121.669 120.570 0.022 0.000 2.534 233 I HA 0.247 4.418 4.170 0.001 0.000 0.288 233 I C -0.817 175.545 176.117 0.408 0.000 1.077 233 I CA -1.385 60.026 61.300 0.185 0.000 1.051 233 I CB 1.440 39.494 38.000 0.090 0.000 1.234 233 I HN 0.154 nan 8.210 nan 0.000 0.425 234 Y N 3.085 123.590 120.300 0.342 0.000 2.376 234 Y HA 0.750 5.301 4.550 0.002 0.000 0.340 234 Y C -0.440 175.699 175.900 0.399 0.000 0.965 234 Y CA -1.009 57.338 58.100 0.412 0.000 1.078 234 Y CB 1.831 40.517 38.460 0.377 0.000 1.193 234 Y HN 0.415 nan 8.280 nan 0.000 0.452 235 S N 5.312 121.274 115.700 0.436 0.000 2.577 235 S HA 0.693 5.164 4.470 0.001 0.000 0.294 235 S C -1.622 173.065 174.600 0.145 0.000 1.161 235 S CA -0.391 58.010 58.200 0.335 0.000 1.143 235 S CB -0.625 62.836 63.200 0.435 0.000 0.991 235 S HN 0.575 nan 8.310 nan 0.000 0.475 236 F N 2.465 122.405 119.950 -0.017 0.000 2.643 236 F HA 0.462 4.990 4.527 0.002 0.000 0.314 236 F C 0.081 175.477 175.800 -0.673 0.000 1.096 236 F CA -1.152 56.686 58.000 -0.270 0.000 0.953 236 F CB 1.414 40.462 39.000 0.080 0.000 1.345 236 F HN 0.401 nan 8.300 nan 0.000 0.468 237 N N 1.450 119.841 118.700 -0.515 0.000 2.645 237 N HA 0.120 4.861 4.740 0.001 0.000 0.233 237 N C 0.298 175.781 175.510 -0.044 0.000 1.058 237 N CA 0.134 52.883 53.050 -0.503 0.000 0.942 237 N CB 0.261 38.478 38.487 -0.450 0.000 1.210 237 N HN 0.635 nan 8.380 nan 0.000 0.512 238 E N 1.329 121.517 120.200 -0.020 0.000 2.472 238 E HA -0.070 4.281 4.350 0.001 0.000 0.200 238 E C 1.380 177.828 176.600 -0.254 0.000 1.046 238 E CA 0.364 56.697 56.400 -0.113 0.000 0.871 238 E CB 0.145 29.832 29.700 -0.022 0.000 0.806 238 E HN 0.722 nan 8.360 nan 0.000 0.533 239 G N 1.542 110.230 108.800 -0.188 0.000 2.470 239 G HA2 -0.251 3.709 3.960 0.001 0.000 0.220 239 G HA3 -0.251 3.709 3.960 0.001 0.000 0.220 239 G C 1.161 175.911 174.900 -0.250 0.000 1.121 239 G CA 0.420 45.422 45.100 -0.163 0.000 0.766 239 G HN 0.273 nan 8.290 nan 0.000 0.553 240 N N -0.850 117.602 118.700 -0.415 0.000 2.314 240 N HA 0.089 4.830 4.740 0.001 0.000 0.200 240 N C 1.217 176.032 175.510 -1.159 0.000 1.135 240 N CA -0.442 52.258 53.050 -0.583 0.000 0.835 240 N CB 0.004 38.254 38.487 -0.395 0.000 0.989 240 N HN 0.352 nan 8.380 nan 0.000 0.478 241 Y N 2.175 121.752 120.300 -1.206 0.000 2.181 241 Y HA -0.240 4.310 4.550 0.001 0.000 0.284 241 Y C 1.557 177.108 175.900 -0.582 0.000 1.179 241 Y CA 1.662 59.094 58.100 -1.114 0.000 1.179 241 Y CB 0.120 38.246 38.460 -0.557 0.000 0.973 241 Y HN -0.078 nan 8.280 nan 0.000 0.519 242 K N -0.094 120.086 120.400 -0.366 0.000 2.525 242 K HA 0.060 4.381 4.320 0.001 0.000 0.192 242 K C 1.174 177.639 176.600 -0.224 0.000 1.029 242 K CA 0.507 56.637 56.287 -0.262 0.000 1.029 242 K CB 0.044 32.483 32.500 -0.102 0.000 0.814 242 K HN 0.419 nan 8.250 nan 0.000 0.503 243 L N -0.625 120.426 121.223 -0.288 0.000 2.664 243 L HA 0.174 4.515 4.340 0.001 0.000 0.233 243 L C 0.352 177.261 176.870 0.066 0.000 1.113 243 L CA -0.349 54.426 54.840 -0.108 0.000 0.896 243 L CB -0.005 42.005 42.059 -0.083 0.000 1.163 243 L HN 0.102 nan 8.230 nan 0.000 0.497 244 W N 1.326 122.559 121.300 -0.111 0.000 2.183 244 W HA 0.220 4.880 4.660 0.001 0.000 0.348 244 W C 0.419 176.875 176.519 -0.105 0.000 1.257 244 W CA -1.229 56.059 57.345 -0.095 0.000 1.324 244 W CB 0.130 29.514 29.460 -0.128 0.000 1.144 244 W HN -0.124 nan 8.180 nan 0.000 0.622 245 D N 0.764 121.276 120.400 0.186 0.000 2.357 245 D HA -0.022 4.619 4.640 0.001 0.000 0.242 245 D C 1.335 177.664 176.300 0.049 0.000 1.153 245 D CA -0.030 54.021 54.000 0.085 0.000 0.918 245 D CB 0.705 41.548 40.800 0.072 0.000 1.181 245 D HN 0.230 nan 8.370 nan 0.000 0.435 246 E N 0.706 120.921 120.200 0.025 0.000 2.265 246 E HA -0.137 4.214 4.350 0.001 0.000 0.196 246 E C 1.236 177.861 176.600 0.042 0.000 0.996 246 E CA 0.725 57.134 56.400 0.015 0.000 0.832 246 E CB -0.157 29.551 29.700 0.012 0.000 0.756 246 E HN 0.428 nan 8.360 nan 0.000 0.491 247 N N 0.631 119.360 118.700 0.048 0.000 2.058 247 N HA -0.163 4.578 4.740 0.001 0.000 0.191 247 N C 1.771 177.329 175.510 0.081 0.000 1.037 247 N CA 0.812 53.903 53.050 0.068 0.000 0.848 247 N CB -0.232 38.277 38.487 0.037 0.000 1.021 247 N HN 0.013 nan 8.380 nan 0.000 0.422 248 L N 1.653 122.894 121.223 0.030 0.000 2.046 248 L HA -0.072 4.269 4.340 0.001 0.000 0.208 248 L C 1.691 178.596 176.870 0.059 0.000 1.077 248 L CA 1.677 56.511 54.840 -0.010 0.000 0.747 248 L CB -0.399 41.596 42.059 -0.108 0.000 0.896 248 L HN 0.071 nan 8.230 nan 0.000 0.432 249 K N -0.814 119.633 120.400 0.078 0.000 2.074 249 K HA -0.216 4.105 4.320 0.001 0.000 0.209 249 K C 2.163 178.849 176.600 0.142 0.000 1.048 249 K CA 1.249 57.584 56.287 0.080 0.000 0.926 249 K CB -0.190 32.227 32.500 -0.138 0.000 0.713 249 K HN 0.116 nan 8.250 nan 0.000 0.444 250 K N 0.516 120.981 120.400 0.109 0.000 2.148 250 K HA -0.137 4.184 4.320 0.001 0.000 0.204 250 K C 1.955 178.584 176.600 0.049 0.000 1.050 250 K CA 1.153 57.518 56.287 0.130 0.000 0.942 250 K CB -0.301 32.319 32.500 0.199 0.000 0.724 250 K HN 0.276 nan 8.250 nan 0.000 0.446 251 Y N 0.983 121.136 120.300 -0.244 0.000 2.114 251 Y HA -0.237 4.314 4.550 0.001 0.000 0.284 251 Y C 1.997 177.540 175.900 -0.594 0.000 1.143 251 Y CA 1.356 58.973 58.100 -0.806 0.000 1.135 251 Y CB -0.102 37.868 38.460 -0.817 0.000 0.980 251 Y HN -0.130 nan 8.280 nan 0.000 0.499 252 I N 1.126 121.344 120.570 -0.587 0.000 2.194 252 I HA -0.344 3.826 4.170 0.001 0.000 0.246 252 I C 1.886 177.692 176.117 -0.518 0.000 1.093 252 I CA 1.738 62.661 61.300 -0.628 0.000 1.355 252 I CB -1.341 36.605 38.000 -0.089 0.000 1.046 252 I HN 0.408 nan 8.210 nan 0.000 0.413 253 D N 0.794 121.039 120.400 -0.259 0.000 2.117 253 D HA -0.163 4.478 4.640 0.001 0.000 0.198 253 D C 1.619 177.769 176.300 -0.250 0.000 0.982 253 D CA 1.161 55.045 54.000 -0.193 0.000 0.828 253 D CB -0.278 40.493 40.800 -0.048 0.000 0.967 253 D HN 0.325 nan 8.370 nan 0.000 0.464 254 D N 0.145 120.374 120.400 -0.284 0.000 2.350 254 D HA -0.037 4.604 4.640 0.001 0.000 0.216 254 D C 2.165 178.224 176.300 -0.402 0.000 0.968 254 D CA 0.134 53.986 54.000 -0.246 0.000 0.894 254 D CB -0.021 40.714 40.800 -0.110 0.000 0.909 254 D HN 0.274 nan 8.370 nan 0.000 0.520 255 L N 0.232 121.054 121.223 -0.669 0.000 2.179 255 L HA -0.033 4.308 4.340 0.001 0.000 0.208 255 L C 1.974 178.586 176.870 -0.429 0.000 1.096 255 L CA 0.819 55.130 54.840 -0.880 0.000 0.779 255 L CB -0.128 41.097 42.059 -1.391 0.000 0.922 255 L HN -0.085 nan 8.230 nan 0.000 0.443 256 K N -0.210 120.001 120.400 -0.316 0.000 2.555 256 K HA -0.009 4.312 4.320 0.001 0.000 0.193 256 K C 0.180 176.741 176.600 -0.065 0.000 1.032 256 K CA 0.199 56.409 56.287 -0.128 0.000 1.004 256 K CB 0.060 32.482 32.500 -0.130 0.000 0.804 256 K HN 0.146 nan 8.250 nan 0.000 0.496 257 E N 2.950 123.101 120.200 -0.080 0.000 2.104 257 E HA 0.057 4.408 4.350 0.001 0.000 0.278 257 E C -2.333 174.273 176.600 0.009 0.000 1.127 257 E CA -2.162 54.218 56.400 -0.034 0.000 0.897 257 E CB 0.621 30.297 29.700 -0.041 0.000 1.043 257 E HN 0.102 nan 8.360 nan 0.000 0.410 258 P HA -0.047 nan 4.420 nan 0.000 0.254 258 P C 0.522 177.842 177.300 0.034 0.000 1.186 258 P CA 0.119 63.239 63.100 0.033 0.000 0.868 258 P CB 0.157 31.868 31.700 0.019 0.000 0.856 259 G N 3.993 112.825 108.800 0.054 0.000 2.785 259 G HA2 0.144 4.105 3.960 0.001 0.000 0.256 259 G HA3 0.144 4.105 3.960 0.001 0.000 0.256 259 G C -0.419 174.500 174.900 0.032 0.000 1.248 259 G CA -0.202 44.928 45.100 0.051 0.000 0.914 259 G HN 0.404 nan 8.290 nan 0.000 0.580 260 P HA -0.048 nan 4.420 nan 0.000 0.221 260 P C 1.812 179.121 177.300 0.015 0.000 1.141 260 P CA 2.671 65.782 63.100 0.019 0.000 0.794 260 P CB -0.456 31.255 31.700 0.018 0.000 0.764 261 S N -2.210 113.500 115.700 0.016 0.000 2.558 261 S HA 0.431 4.902 4.470 0.001 0.000 0.217 261 S C 1.626 176.232 174.600 0.010 0.000 0.975 261 S CA 1.217 59.423 58.200 0.011 0.000 0.912 261 S CB -0.525 62.680 63.200 0.007 0.000 0.776 261 S HN 0.871 nan 8.310 nan 0.000 0.526 262 G N 0.695 109.503 108.800 0.015 0.000 2.176 262 G HA2 -0.231 3.730 3.960 0.001 0.000 0.252 262 G HA3 -0.231 3.730 3.960 0.001 0.000 0.252 262 G C -0.071 174.838 174.900 0.016 0.000 1.024 262 G CA 0.547 45.655 45.100 0.013 0.000 0.755 262 G HN 0.757 nan 8.290 nan 0.000 0.507 263 K N 0.708 121.123 120.400 0.024 0.000 2.545 263 K HA 0.532 4.853 4.320 0.001 0.000 0.252 263 K C -2.470 174.167 176.600 0.060 0.000 0.948 263 K CA -2.046 54.258 56.287 0.030 0.000 0.827 263 K CB 2.787 35.295 32.500 0.013 0.000 1.128 263 K HN 0.090 nan 8.250 nan 0.000 0.429 264 P HA 0.117 nan 4.420 nan 0.000 0.293 264 P C -0.591 176.846 177.300 0.228 0.000 1.304 264 P CA -0.424 62.762 63.100 0.143 0.000 0.767 264 P CB 0.585 32.343 31.700 0.097 0.000 1.247 265 Y N -0.961 119.377 120.300 0.063 0.000 2.299 265 Y HA 0.179 4.730 4.550 0.001 0.000 0.335 265 Y C 1.393 177.392 175.900 0.166 0.000 1.287 265 Y CA 0.416 58.601 58.100 0.141 0.000 1.424 265 Y CB 0.283 38.880 38.460 0.229 0.000 1.326 265 Y HN 0.188 nan 8.280 nan 0.000 0.567 266 S N 0.654 116.498 115.700 0.239 0.000 2.489 266 S HA 0.738 5.209 4.470 0.001 0.000 0.291 266 S C -0.688 173.898 174.600 -0.023 0.000 1.151 266 S CA -0.756 57.496 58.200 0.085 0.000 1.082 266 S CB 0.749 63.954 63.200 0.008 0.000 1.019 266 S HN 0.686 nan 8.310 nan 0.000 0.492 267 A N 4.013 126.727 122.820 -0.178 0.000 2.304 267 A HA 0.824 5.145 4.320 0.001 0.000 0.323 267 A C -0.390 177.084 177.584 -0.184 0.000 1.195 267 A CA -0.744 51.011 52.037 -0.471 0.000 0.826 267 A CB 0.583 19.279 19.000 -0.507 0.000 1.184 267 A HN 0.639 nan 8.150 nan 0.000 0.496 268 R N 1.256 121.689 120.500 -0.112 0.000 2.510 268 R HA 0.345 4.686 4.340 0.001 0.000 0.287 268 R C -2.333 174.059 176.300 0.154 0.000 1.084 268 R CA -0.386 55.725 56.100 0.018 0.000 0.934 268 R CB 1.465 31.773 30.300 0.013 0.000 1.201 268 R HN 0.775 nan 8.270 nan 0.000 0.431 269 Y N 3.500 123.806 120.300 0.010 0.000 2.317 269 Y HA 0.317 4.868 4.550 0.002 0.000 0.329 269 Y C 0.547 176.483 175.900 0.061 0.000 1.101 269 Y CA -0.472 57.666 58.100 0.063 0.000 1.228 269 Y CB 0.863 39.363 38.460 0.067 0.000 1.123 269 Y HN 0.628 nan 8.280 nan 0.000 0.457 270 I N 3.152 123.593 120.570 -0.215 0.000 2.286 270 I HA -0.008 4.163 4.170 0.001 0.000 0.245 270 I C 1.859 177.827 176.117 -0.247 0.000 1.104 270 I CA 1.789 62.988 61.300 -0.169 0.000 1.397 270 I CB -0.139 37.788 38.000 -0.122 0.000 1.072 270 I HN 0.958 nan 8.210 nan 0.000 0.417 271 G N 0.067 108.535 108.800 -0.554 0.000 2.253 271 G HA2 -0.236 3.725 3.960 0.001 0.000 0.209 271 G HA3 -0.236 3.725 3.960 0.001 0.000 0.209 271 G C 0.589 175.379 174.900 -0.185 0.000 0.997 271 G CA 0.130 45.008 45.100 -0.369 0.000 0.640 271 G HN 0.349 nan 8.290 nan 0.000 0.496 272 S N 0.648 116.240 115.700 -0.181 0.000 2.438 272 S HA 0.554 5.025 4.470 0.001 0.000 0.293 272 S C 1.479 175.982 174.600 -0.162 0.000 1.141 272 S CA 0.094 58.223 58.200 -0.117 0.000 1.080 272 S CB 1.206 64.350 63.200 -0.092 0.000 0.978 272 S HN 1.014 nan 8.310 nan 0.000 0.479 273 L N 7.119 128.259 121.223 -0.138 0.000 2.012 273 L HA -0.016 4.325 4.340 0.001 0.000 0.210 273 L C 2.089 178.771 176.870 -0.314 0.000 1.073 273 L CA 2.031 56.731 54.840 -0.233 0.000 0.748 273 L CB -0.794 41.164 42.059 -0.167 0.000 0.891 273 L HN 0.639 nan 8.230 nan 0.000 0.431 274 V N 0.047 119.793 119.914 -0.280 0.000 2.358 274 V HA -0.172 3.949 4.120 0.001 0.000 0.246 274 V C 2.596 178.548 176.094 -0.238 0.000 1.047 274 V CA 1.705 63.788 62.300 -0.362 0.000 1.035 274 V CB -1.561 30.053 31.823 -0.348 0.000 0.658 274 V HN 0.636 nan 8.190 nan 0.000 0.452 275 G N -0.503 108.202 108.800 -0.158 0.000 2.404 275 G HA2 -0.225 3.736 3.960 0.001 0.000 0.215 275 G HA3 -0.225 3.736 3.960 0.001 0.000 0.215 275 G C 1.303 176.157 174.900 -0.077 0.000 1.174 275 G CA 0.949 46.001 45.100 -0.080 0.000 0.780 275 G HN 0.480 nan 8.290 nan 0.000 0.537 276 D N -0.140 120.162 120.400 -0.164 0.000 2.117 276 D HA -0.070 4.571 4.640 0.001 0.000 0.198 276 D C 2.016 178.186 176.300 -0.217 0.000 0.982 276 D CA 0.462 54.357 54.000 -0.175 0.000 0.828 276 D CB -0.232 40.430 40.800 -0.229 0.000 0.967 276 D HN 0.269 nan 8.370 nan 0.000 0.464 277 F N 1.297 120.961 119.950 -0.477 0.000 2.102 277 F HA -0.197 4.331 4.527 0.001 0.000 0.298 277 F C 2.410 178.087 175.800 -0.204 0.000 1.105 277 F CA 1.539 59.295 58.000 -0.406 0.000 1.239 277 F CB -0.455 38.250 39.000 -0.492 0.000 0.991 277 F HN -0.015 nan 8.300 nan 0.000 0.474 278 H N 0.297 119.181 119.070 -0.309 0.000 2.319 278 H HA -0.159 4.398 4.556 0.002 0.000 0.299 278 H C 2.570 177.769 175.328 -0.214 0.000 1.092 278 H CA 2.392 58.300 56.048 -0.234 0.000 1.302 278 H CB -0.340 29.395 29.762 -0.046 0.000 1.373 278 H HN 0.219 nan 8.280 nan 0.000 0.497 279 R N -0.598 119.829 120.500 -0.122 0.000 2.120 279 R HA -0.111 4.230 4.340 0.001 0.000 0.234 279 R C 1.708 177.962 176.300 -0.077 0.000 1.123 279 R CA 1.758 57.847 56.100 -0.017 0.000 0.975 279 R CB -0.177 30.180 30.300 0.094 0.000 0.866 279 R HN 0.374 nan 8.270 nan 0.000 0.446 280 T N 1.348 115.787 114.554 -0.191 0.000 2.857 280 T HA -0.109 4.242 4.350 0.001 0.000 0.266 280 T C 1.621 176.135 174.700 -0.309 0.000 1.048 280 T CA 0.891 62.884 62.100 -0.178 0.000 1.139 280 T CB -0.114 68.650 68.868 -0.174 0.000 0.874 280 T HN 0.122 nan 8.240 nan 0.000 0.455 281 L N 0.711 121.607 121.223 -0.545 0.000 2.056 281 L HA 0.091 4.432 4.340 0.001 0.000 0.207 281 L C 2.076 178.666 176.870 -0.466 0.000 1.078 281 L CA 1.538 56.048 54.840 -0.551 0.000 0.749 281 L CB -0.464 41.188 42.059 -0.678 0.000 0.901 281 L HN 0.245 nan 8.230 nan 0.000 0.433 282 L N -2.240 118.631 121.223 -0.587 0.000 2.068 282 L HA -0.149 4.191 4.340 0.001 0.000 0.204 282 L C 1.906 178.353 176.870 -0.706 0.000 1.076 282 L CA 1.186 55.582 54.840 -0.740 0.000 0.753 282 L CB -0.477 40.915 42.059 -1.113 0.000 0.910 282 L HN 0.260 nan 8.230 nan 0.000 0.439 283 Y N -0.367 119.828 120.300 -0.176 0.000 2.449 283 Y HA 0.394 4.945 4.550 0.001 0.000 0.254 283 Y C 1.340 177.182 175.900 -0.096 0.000 1.140 283 Y CA 0.179 58.208 58.100 -0.118 0.000 1.272 283 Y CB 0.277 38.680 38.460 -0.095 0.000 1.114 283 Y HN 0.226 nan 8.280 nan 0.000 0.525 284 G N -0.191 108.603 108.800 -0.011 0.000 2.756 284 G HA2 0.317 4.278 3.960 0.001 0.000 0.678 284 G HA3 0.317 4.278 3.960 0.001 0.000 0.678 284 G C -0.008 174.920 174.900 0.047 0.000 1.349 284 G CA -0.512 44.585 45.100 -0.004 0.000 0.847 284 G HN 1.097 nan 8.290 nan 0.000 0.548 285 G N -1.229 107.615 108.800 0.074 0.000 2.342 285 G HA2 0.462 4.423 3.960 0.001 0.000 0.220 285 G HA3 0.462 4.423 3.960 0.001 0.000 0.220 285 G C -0.647 174.376 174.900 0.205 0.000 1.243 285 G CA 0.118 45.310 45.100 0.154 0.000 1.083 285 G HN 2.258 nan 8.290 nan 0.000 0.500 286 I N -0.439 120.310 120.570 0.299 0.000 2.722 286 I HA 0.722 4.893 4.170 0.001 0.000 0.295 286 I C -1.520 174.784 176.117 0.312 0.000 1.161 286 I CA -1.216 60.275 61.300 0.318 0.000 1.032 286 I CB 2.095 40.340 38.000 0.408 0.000 1.244 286 I HN 0.925 nan 8.210 nan 0.000 0.421 287 Y N 5.979 126.313 120.300 0.056 0.000 2.429 287 Y HA 0.835 5.386 4.550 0.001 0.000 0.342 287 Y C -0.477 175.192 175.900 -0.386 0.000 1.004 287 Y CA -0.556 57.475 58.100 -0.115 0.000 1.075 287 Y CB 2.151 40.621 38.460 0.016 0.000 1.214 287 Y HN 0.567 nan 8.280 nan 0.000 0.455 288 G N 3.486 111.338 108.800 -1.580 0.000 2.753 288 G HA2 0.390 4.351 3.960 0.001 0.000 0.297 288 G HA3 0.390 4.351 3.960 0.001 0.000 0.297 288 G C -2.690 171.426 174.900 -1.308 0.000 1.430 288 G CA -0.576 43.604 45.100 -1.534 0.000 1.040 288 G HN 0.519 nan 8.290 nan 0.000 0.530 289 Y N 3.758 123.516 120.300 -0.904 0.000 2.662 289 Y HA 0.424 4.974 4.550 0.001 0.000 0.358 289 Y C -2.225 173.429 175.900 -0.410 0.000 1.041 289 Y CA -2.522 55.287 58.100 -0.485 0.000 1.184 289 Y CB 1.702 40.008 38.460 -0.258 0.000 1.114 289 Y HN 0.432 nan 8.280 nan 0.000 0.650 290 P HA 0.166 nan 4.420 nan 0.000 0.273 290 P C -0.655 176.689 177.300 0.074 0.000 1.250 290 P CA -0.402 62.601 63.100 -0.161 0.000 0.793 290 P CB 1.224 32.753 31.700 -0.285 0.000 1.011 291 R N 0.471 121.037 120.500 0.109 0.000 2.441 291 R HA 0.417 4.758 4.340 0.001 0.000 0.284 291 R C -0.294 176.126 176.300 0.200 0.000 1.070 291 R CA -0.506 55.686 56.100 0.155 0.000 1.047 291 R CB 0.101 30.476 30.300 0.124 0.000 1.016 291 R HN 0.417 nan 8.270 nan 0.000 0.477 292 D N 0.898 121.435 120.400 0.227 0.000 2.689 292 D HA 0.245 4.886 4.640 0.001 0.000 0.255 292 D C 0.284 176.674 176.300 0.151 0.000 1.113 292 D CA -0.934 53.220 54.000 0.257 0.000 1.115 292 D CB 0.610 41.577 40.800 0.278 0.000 1.334 292 D HN 0.190 nan 8.370 nan 0.000 0.621 293 K N -0.222 120.246 120.400 0.114 0.000 2.001 293 K HA -0.108 4.213 4.320 0.001 0.000 0.214 293 K C 1.760 178.398 176.600 0.064 0.000 1.050 293 K CA 1.412 57.742 56.287 0.071 0.000 0.934 293 K CB -0.395 32.131 32.500 0.043 0.000 0.718 293 K HN 0.353 nan 8.250 nan 0.000 0.443 294 K N 0.956 121.395 120.400 0.065 0.000 1.985 294 K HA -0.021 4.300 4.320 0.001 0.000 0.210 294 K C 1.094 177.733 176.600 0.065 0.000 1.047 294 K CA 0.853 57.174 56.287 0.058 0.000 0.932 294 K CB -0.603 31.930 32.500 0.055 0.000 0.716 294 K HN 0.025 nan 8.250 nan 0.000 0.439 295 S N 2.533 118.285 115.700 0.088 0.000 2.955 295 S HA 0.173 4.644 4.470 0.001 0.000 0.294 295 S C 0.797 175.450 174.600 0.089 0.000 1.198 295 S CA -0.365 57.888 58.200 0.088 0.000 1.008 295 S CB 1.168 64.437 63.200 0.116 0.000 1.279 295 S HN 0.188 nan 8.310 nan 0.000 0.508 296 K N 2.568 123.008 120.400 0.066 0.000 2.519 296 K HA 0.003 4.324 4.320 0.001 0.000 0.196 296 K C 0.532 177.167 176.600 0.059 0.000 1.041 296 K CA 0.792 57.115 56.287 0.061 0.000 0.954 296 K CB 0.044 32.569 32.500 0.042 0.000 0.774 296 K HN 0.410 nan 8.250 nan 0.000 0.480 297 N N -0.138 118.596 118.700 0.057 0.000 2.171 297 N HA 0.080 4.821 4.740 0.001 0.000 0.212 297 N C 0.037 175.576 175.510 0.048 0.000 1.184 297 N CA 0.693 53.770 53.050 0.046 0.000 0.888 297 N CB 1.550 40.054 38.487 0.027 0.000 1.038 297 N HN 0.313 nan 8.380 nan 0.000 0.517 298 G N 1.540 110.385 108.800 0.075 0.000 2.631 298 G HA2 -0.220 3.740 3.960 0.001 0.000 0.504 298 G HA3 -0.220 3.740 3.960 0.001 0.000 0.504 298 G C 0.010 174.909 174.900 -0.002 0.000 1.306 298 G CA -0.079 45.070 45.100 0.082 0.000 0.897 298 G HN 0.159 nan 8.290 nan 0.000 0.520 299 K N -1.053 119.226 120.400 -0.202 0.000 2.367 299 K HA 0.293 4.614 4.320 0.001 0.000 0.198 299 K C 1.120 177.517 176.600 -0.338 0.000 1.132 299 K CA -0.156 55.939 56.287 -0.320 0.000 0.941 299 K CB 0.036 32.227 32.500 -0.515 0.000 1.052 299 K HN 0.488 nan 8.250 nan 0.000 0.507 300 L N 3.828 124.785 121.223 -0.442 0.000 2.462 300 L HA 0.148 4.489 4.340 0.001 0.000 0.272 300 L C 0.201 176.994 176.870 -0.128 0.000 1.166 300 L CA -0.100 54.586 54.840 -0.257 0.000 0.880 300 L CB 0.437 42.364 42.059 -0.219 0.000 1.142 300 L HN 0.110 nan 8.230 nan 0.000 0.473 301 R N 1.950 122.410 120.500 -0.067 0.000 2.491 301 R HA 0.042 4.383 4.340 0.001 0.000 0.283 301 R C 0.883 177.117 176.300 -0.110 0.000 1.072 301 R CA -0.643 55.430 56.100 -0.045 0.000 1.048 301 R CB 0.822 31.171 30.300 0.081 0.000 0.983 301 R HN 0.482 nan 8.270 nan 0.000 0.450 302 L N 3.861 124.997 121.223 -0.146 0.000 1.961 302 L HA -0.174 4.167 4.340 0.001 0.000 0.210 302 L C 1.815 178.563 176.870 -0.204 0.000 1.072 302 L CA 1.771 56.522 54.840 -0.149 0.000 0.749 302 L CB -0.684 41.298 42.059 -0.127 0.000 0.889 302 L HN 0.670 nan 8.230 nan 0.000 0.432 303 L N -1.514 119.484 121.223 -0.374 0.000 2.056 303 L HA -0.209 4.132 4.340 0.001 0.000 0.207 303 L C 2.253 178.944 176.870 -0.298 0.000 1.078 303 L CA 1.766 56.357 54.840 -0.414 0.000 0.749 303 L CB -0.695 40.963 42.059 -0.668 0.000 0.901 303 L HN 0.375 nan 8.230 nan 0.000 0.433 304 Y N -0.879 119.404 120.300 -0.029 0.000 2.365 304 Y HA 0.023 4.574 4.550 0.002 0.000 0.293 304 Y C 2.336 178.191 175.900 -0.074 0.000 1.119 304 Y CA 0.966 59.044 58.100 -0.037 0.000 1.203 304 Y CB -0.399 38.033 38.460 -0.047 0.000 1.026 304 Y HN 0.270 nan 8.280 nan 0.000 0.549 305 E N -1.728 118.479 120.200 0.010 0.000 2.419 305 E HA 0.036 4.387 4.350 0.001 0.000 0.197 305 E C 2.078 178.596 176.600 -0.137 0.000 0.920 305 E CA 0.749 57.102 56.400 -0.078 0.000 1.085 305 E CB -0.437 29.215 29.700 -0.080 0.000 1.084 305 E HN 0.180 nan 8.360 nan 0.000 0.490 306 C N 1.528 120.759 119.300 -0.114 0.000 2.413 306 C HA -0.055 4.406 4.460 0.001 0.000 0.276 306 C C 2.782 177.717 174.990 -0.091 0.000 1.248 306 C CA 1.005 59.957 59.018 -0.110 0.000 1.742 306 C CB -1.003 26.693 27.740 -0.074 0.000 2.017 306 C HN 0.524 nan 8.230 nan 0.000 0.481 307 A N 1.801 124.584 122.820 -0.062 0.000 1.858 307 A HA -0.096 4.225 4.320 0.001 0.000 0.216 307 A C 0.277 177.858 177.584 -0.005 0.000 1.190 307 A CA 1.934 53.962 52.037 -0.016 0.000 0.617 307 A CB -1.881 17.128 19.000 0.014 0.000 0.827 307 A HN 0.433 nan 8.150 nan 0.000 0.443 308 P HA -0.156 nan 4.420 nan 0.000 0.215 308 P C 1.708 178.959 177.300 -0.081 0.000 1.157 308 P CA 1.275 64.347 63.100 -0.047 0.000 0.863 308 P CB -0.164 31.467 31.700 -0.115 0.000 0.787 309 M N -0.865 118.586 119.600 -0.248 0.000 2.108 309 M HA -0.112 4.369 4.480 0.001 0.000 0.261 309 M C 2.033 178.192 176.300 -0.236 0.000 1.066 309 M CA 1.857 56.842 55.300 -0.525 0.000 1.107 309 M CB -1.871 30.190 32.600 -0.899 0.000 1.356 309 M HN -0.080 nan 8.290 nan 0.000 0.406 310 S N 0.423 116.073 115.700 -0.083 0.000 2.368 310 S HA -0.095 4.376 4.470 0.001 0.000 0.224 310 S C 1.680 176.358 174.600 0.130 0.000 1.029 310 S CA 0.821 59.048 58.200 0.045 0.000 0.988 310 S CB -0.481 62.751 63.200 0.054 0.000 0.838 310 S HN 0.387 nan 8.310 nan 0.000 0.462 311 F N 2.488 122.422 119.950 -0.025 0.000 2.134 311 F HA -0.037 4.491 4.527 0.001 0.000 0.299 311 F C 1.776 177.585 175.800 0.015 0.000 1.097 311 F CA 0.813 58.808 58.000 -0.008 0.000 1.264 311 F CB -0.511 38.468 39.000 -0.034 0.000 1.001 311 F HN 0.121 nan 8.300 nan 0.000 0.479 312 I N -1.079 119.476 120.570 -0.025 0.000 2.202 312 I HA -0.258 3.913 4.170 0.001 0.000 0.242 312 I C 2.534 178.655 176.117 0.007 0.000 1.091 312 I CA 1.280 62.542 61.300 -0.063 0.000 1.368 312 I CB -0.828 37.241 38.000 0.115 0.000 1.058 312 I HN 0.023 nan 8.210 nan 0.000 0.410 313 V N 0.951 120.963 119.914 0.163 0.000 2.407 313 V HA -0.284 3.837 4.120 0.001 0.000 0.248 313 V C 2.306 178.416 176.094 0.026 0.000 1.055 313 V CA 2.088 64.478 62.300 0.151 0.000 1.049 313 V CB -0.370 31.618 31.823 0.275 0.000 0.662 313 V HN 0.423 nan 8.190 nan 0.000 0.455 314 E N -1.098 119.105 120.200 0.004 0.000 2.204 314 E HA -0.198 4.153 4.350 0.001 0.000 0.194 314 E C 2.209 178.756 176.600 -0.088 0.000 0.989 314 E CA 0.927 57.316 56.400 -0.018 0.000 0.824 314 E CB -0.023 29.693 29.700 0.027 0.000 0.756 314 E HN 0.602 nan 8.360 nan 0.000 0.477 315 Q N -0.604 119.086 119.800 -0.184 0.000 2.311 315 Q HA 0.028 4.369 4.340 0.001 0.000 0.203 315 Q C 1.652 177.561 176.000 -0.152 0.000 0.954 315 Q CA 0.713 56.388 55.803 -0.214 0.000 0.885 315 Q CB 0.383 28.908 28.738 -0.355 0.000 0.963 315 Q HN 0.166 nan 8.270 nan 0.000 0.471 316 A N -0.196 122.548 122.820 -0.127 0.000 2.251 316 A HA 0.372 4.693 4.320 0.001 0.000 0.209 316 A C 1.249 178.774 177.584 -0.099 0.000 1.187 316 A CA 0.763 52.723 52.037 -0.128 0.000 0.823 316 A CB -0.035 18.887 19.000 -0.130 0.000 0.846 316 A HN 0.351 nan 8.150 nan 0.000 0.486 317 G N -1.919 106.838 108.800 -0.071 0.000 2.142 317 G HA2 0.072 4.033 3.960 0.001 0.000 0.225 317 G HA3 0.072 4.033 3.960 0.001 0.000 0.225 317 G C 0.555 175.439 174.900 -0.026 0.000 1.015 317 G CA 0.289 45.361 45.100 -0.047 0.000 0.716 317 G HN 1.316 nan 8.290 nan 0.000 0.508 318 G N -0.992 107.801 108.800 -0.012 0.000 3.107 318 G HA2 0.774 4.734 3.960 0.001 0.000 0.232 318 G HA3 0.774 4.734 3.960 0.001 0.000 0.232 318 G C -0.522 174.401 174.900 0.038 0.000 1.339 318 G CA -0.174 44.935 45.100 0.014 0.000 1.033 318 G HN 0.552 nan 8.290 nan 0.000 0.567 319 K N -1.291 119.147 120.400 0.063 0.000 2.464 319 K HA 0.590 4.910 4.320 0.001 0.000 0.253 319 K C -1.059 175.603 176.600 0.103 0.000 0.933 319 K CA -0.737 55.594 56.287 0.073 0.000 0.801 319 K CB 2.080 34.615 32.500 0.059 0.000 1.271 319 K HN 0.753 nan 8.250 nan 0.000 0.430 320 G N 1.300 110.160 108.800 0.100 0.000 2.730 320 G HA2 0.423 4.384 3.960 0.001 0.000 0.291 320 G HA3 0.423 4.384 3.960 0.001 0.000 0.291 320 G C -1.336 173.625 174.900 0.101 0.000 1.456 320 G CA -0.352 44.816 45.100 0.113 0.000 0.996 320 G HN 0.439 nan 8.290 nan 0.000 0.528 321 S N 0.714 116.490 115.700 0.127 0.000 2.671 321 S HA 0.573 5.044 4.470 0.001 0.000 0.299 321 S C 0.206 174.922 174.600 0.193 0.000 1.116 321 S CA -0.390 57.885 58.200 0.125 0.000 0.912 321 S CB 1.989 65.239 63.200 0.083 0.000 1.130 321 S HN 0.580 nan 8.310 nan 0.000 0.501 322 D N -0.134 120.377 120.400 0.185 0.000 2.363 322 D HA 0.297 4.938 4.640 0.001 0.000 0.214 322 D C 1.179 177.685 176.300 0.343 0.000 1.093 322 D CA 0.702 54.851 54.000 0.248 0.000 0.837 322 D CB 0.045 40.940 40.800 0.158 0.000 0.948 322 D HN 1.013 nan 8.370 nan 0.000 0.507 323 G N 0.215 109.107 108.800 0.152 0.000 2.339 323 G HA2 -0.262 3.699 3.960 0.001 0.000 0.209 323 G HA3 -0.262 3.699 3.960 0.001 0.000 0.209 323 G C 0.882 175.496 174.900 -0.476 0.000 1.015 323 G CA 0.159 45.098 45.100 -0.269 0.000 0.635 323 G HN 0.468 nan 8.290 nan 0.000 0.499 324 H N 0.253 119.305 119.070 -0.030 0.000 3.067 324 H HA 0.395 4.952 4.556 0.001 0.000 0.241 324 H C 1.186 176.509 175.328 -0.008 0.000 0.961 324 H CA 0.911 56.943 56.048 -0.027 0.000 1.123 324 H CB 0.555 30.307 29.762 -0.017 0.000 1.448 324 H HN 0.704 nan 8.280 nan 0.000 0.457 325 Q N -0.085 119.789 119.800 0.123 0.000 2.544 325 Q HA 0.421 4.762 4.340 0.001 0.000 0.291 325 Q C -0.718 175.322 176.000 0.067 0.000 1.068 325 Q CA -1.262 54.587 55.803 0.078 0.000 0.785 325 Q CB 2.303 31.084 28.738 0.072 0.000 1.481 325 Q HN 0.036 nan 8.270 nan 0.000 0.430 326 R N 0.224 120.756 120.500 0.054 0.000 2.590 326 R HA 0.132 4.473 4.340 0.001 0.000 0.274 326 R C 0.477 176.810 176.300 0.055 0.000 1.061 326 R CA 0.089 56.222 56.100 0.056 0.000 1.081 326 R CB 0.701 31.032 30.300 0.051 0.000 0.984 326 R HN 0.638 nan 8.270 nan 0.000 0.448 327 V N 5.254 125.203 119.914 0.058 0.000 2.548 327 V HA -0.172 3.949 4.120 0.001 0.000 0.249 327 V C 1.797 177.912 176.094 0.035 0.000 1.055 327 V CA 1.314 63.641 62.300 0.045 0.000 1.065 327 V CB -0.321 31.527 31.823 0.043 0.000 0.681 327 V HN 0.739 nan 8.190 nan 0.000 0.462 328 L N -0.226 121.026 121.223 0.049 0.000 2.599 328 L HA 0.055 4.396 4.340 0.001 0.000 0.230 328 L C 1.006 177.896 176.870 0.033 0.000 1.141 328 L CA 0.578 55.445 54.840 0.045 0.000 0.877 328 L CB -0.268 41.834 42.059 0.072 0.000 1.009 328 L HN 0.309 nan 8.230 nan 0.000 0.447 329 D N 0.079 120.498 120.400 0.032 0.000 2.424 329 D HA 0.312 4.953 4.640 0.001 0.000 0.220 329 D C 0.322 176.631 176.300 0.014 0.000 1.150 329 D CA 0.288 54.302 54.000 0.024 0.000 0.831 329 D CB 0.655 41.473 40.800 0.029 0.000 0.981 329 D HN 0.189 nan 8.370 nan 0.000 0.500 330 I N 0.923 121.498 120.570 0.008 0.000 2.433 330 I HA 0.244 4.415 4.170 0.001 0.000 0.292 330 I C -0.209 175.896 176.117 -0.019 0.000 1.001 330 I CA -0.924 60.374 61.300 -0.003 0.000 1.119 330 I CB 1.973 39.972 38.000 -0.002 0.000 1.289 330 I HN -0.338 nan 8.210 nan 0.000 0.438 331 Q N 8.118 127.901 119.800 -0.027 0.000 2.331 331 Q HA 0.533 4.874 4.340 0.001 0.000 0.267 331 Q C -2.628 173.339 176.000 -0.055 0.000 1.006 331 Q CA -1.754 54.023 55.803 -0.044 0.000 0.818 331 Q CB 1.900 30.615 28.738 -0.037 0.000 1.276 331 Q HN 0.240 nan 8.270 nan 0.000 0.450 332 P HA 0.165 nan 4.420 nan 0.000 0.272 332 P C -0.312 176.947 177.300 -0.069 0.000 1.230 332 P CA -0.112 62.936 63.100 -0.087 0.000 0.788 332 P CB 0.857 32.474 31.700 -0.139 0.000 0.949 333 T N -3.519 111.003 114.554 -0.054 0.000 3.111 333 T HA 0.272 4.623 4.350 0.001 0.000 0.284 333 T C 0.020 174.701 174.700 -0.032 0.000 0.983 333 T CA -0.182 61.895 62.100 -0.039 0.000 0.900 333 T CB 0.136 68.989 68.868 -0.025 0.000 1.132 333 T HN 0.385 nan 8.240 nan 0.000 0.531 334 E N 0.807 120.982 120.200 -0.043 0.000 2.380 334 E HA 0.297 4.648 4.350 0.001 0.000 0.281 334 E C 0.203 176.759 176.600 -0.074 0.000 0.999 334 E CA -0.445 55.939 56.400 -0.026 0.000 0.800 334 E CB 1.887 31.595 29.700 0.013 0.000 1.228 334 E HN 0.281 nan 8.360 nan 0.000 0.436 335 I N 0.109 120.616 120.570 -0.105 0.000 2.406 335 I HA -0.020 4.151 4.170 0.001 0.000 0.249 335 I C 1.346 177.318 176.117 -0.241 0.000 1.122 335 I CA 0.534 61.704 61.300 -0.216 0.000 1.431 335 I CB -0.405 37.502 38.000 -0.155 0.000 1.087 335 I HN 0.403 nan 8.210 nan 0.000 0.424 336 H N 1.525 120.631 119.070 0.061 0.000 2.574 336 H HA 0.096 4.653 4.556 0.001 0.000 0.277 336 H C 0.761 176.090 175.328 0.001 0.000 1.058 336 H CA -0.174 55.931 56.048 0.095 0.000 1.171 336 H CB -0.316 29.505 29.762 0.097 0.000 1.304 336 H HN 0.453 nan 8.280 nan 0.000 0.620 337 Q N 1.774 121.580 119.800 0.009 0.000 2.315 337 Q HA 0.045 4.386 4.340 0.001 0.000 0.289 337 Q C -0.261 175.720 176.000 -0.032 0.000 1.044 337 Q CA 0.100 55.892 55.803 -0.018 0.000 0.920 337 Q CB 0.584 29.284 28.738 -0.063 0.000 1.214 337 Q HN 0.449 nan 8.270 nan 0.000 0.392 338 R N 1.818 122.310 120.500 -0.014 0.000 2.787 338 R HA 0.775 5.116 4.340 0.001 0.000 0.271 338 R C -1.337 174.947 176.300 -0.026 0.000 0.993 338 R CA -0.920 55.163 56.100 -0.027 0.000 0.993 338 R CB 2.164 32.454 30.300 -0.018 0.000 1.155 338 R HN 0.463 nan 8.270 nan 0.000 0.486 339 V N 1.903 121.796 119.914 -0.034 0.000 3.077 339 V HA 0.350 4.471 4.120 0.001 0.000 0.299 339 V C -2.647 173.441 176.094 -0.011 0.000 1.276 339 V CA -2.214 60.080 62.300 -0.010 0.000 0.993 339 V CB 2.904 34.721 31.823 -0.010 0.000 1.076 339 V HN 0.554 nan 8.190 nan 0.000 0.434 340 P HA 0.419 nan 4.420 nan 0.000 0.271 340 P C -1.571 175.694 177.300 -0.059 0.000 1.218 340 P CA -0.134 62.965 63.100 -0.001 0.000 0.780 340 P CB 0.684 32.450 31.700 0.110 0.000 0.901 341 L N 4.093 125.174 121.223 -0.237 0.000 2.409 341 L HA 0.504 4.844 4.340 0.001 0.000 0.272 341 L C -1.790 174.782 176.870 -0.497 0.000 0.980 341 L CA -0.516 54.208 54.840 -0.194 0.000 0.826 341 L CB 1.030 43.063 42.059 -0.043 0.000 1.268 341 L HN 0.275 nan 8.230 nan 0.000 0.407 342 Y N 6.153 126.458 120.300 0.009 0.000 2.363 342 Y HA 0.663 5.214 4.550 0.002 0.000 0.325 342 Y C -0.409 175.529 175.900 0.063 0.000 0.984 342 Y CA -0.449 57.646 58.100 -0.009 0.000 1.248 342 Y CB 1.738 40.176 38.460 -0.037 0.000 1.116 342 Y HN 0.519 nan 8.280 nan 0.000 0.470 343 I N 2.232 122.933 120.570 0.218 0.000 2.686 343 I HA 0.907 5.078 4.170 0.001 0.000 0.295 343 I C -0.069 176.196 176.117 0.247 0.000 1.114 343 I CA -0.133 61.312 61.300 0.242 0.000 1.038 343 I CB 2.071 40.236 38.000 0.275 0.000 1.238 343 I HN 0.720 nan 8.210 nan 0.000 0.420 344 G N 3.361 112.275 108.800 0.189 0.000 2.403 344 G HA2 0.030 3.991 3.960 0.001 0.000 0.223 344 G HA3 0.030 3.991 3.960 0.001 0.000 0.223 344 G C -1.191 173.758 174.900 0.082 0.000 1.287 344 G CA -0.457 44.717 45.100 0.123 0.000 0.982 344 G HN 0.599 nan 8.290 nan 0.000 0.471 345 S N 0.522 116.266 115.700 0.073 0.000 2.558 345 S HA 0.352 4.822 4.470 0.001 0.000 0.288 345 S C 1.718 176.357 174.600 0.065 0.000 1.318 345 S CA 0.651 58.883 58.200 0.053 0.000 1.056 345 S CB 1.253 64.489 63.200 0.060 0.000 0.853 345 S HN 0.706 nan 8.310 nan 0.000 0.505 346 T N 3.214 117.795 114.554 0.043 0.000 2.652 346 T HA -0.167 4.184 4.350 0.001 0.000 0.267 346 T C 1.660 176.389 174.700 0.049 0.000 1.039 346 T CA 1.564 63.690 62.100 0.042 0.000 1.153 346 T CB -0.289 68.595 68.868 0.026 0.000 0.863 346 T HN 0.660 nan 8.240 nan 0.000 0.428 347 E N 0.446 120.678 120.200 0.053 0.000 2.077 347 E HA -0.130 4.221 4.350 0.001 0.000 0.193 347 E C 2.514 179.170 176.600 0.093 0.000 0.989 347 E CA 0.782 57.221 56.400 0.064 0.000 0.800 347 E CB -0.031 29.708 29.700 0.064 0.000 0.746 347 E HN 0.420 nan 8.360 nan 0.000 0.452 348 E N 0.426 120.699 120.200 0.122 0.000 2.077 348 E HA -0.142 4.209 4.350 0.001 0.000 0.193 348 E C 2.311 178.988 176.600 0.129 0.000 0.989 348 E CA 0.789 57.298 56.400 0.181 0.000 0.800 348 E CB -0.216 29.623 29.700 0.233 0.000 0.746 348 E HN 0.148 nan 8.360 nan 0.000 0.452 349 V N 1.491 121.461 119.914 0.093 0.000 2.453 349 V HA -0.193 3.928 4.120 0.001 0.000 0.247 349 V C 2.124 178.197 176.094 -0.036 0.000 1.048 349 V CA 1.583 63.908 62.300 0.042 0.000 1.049 349 V CB -0.471 31.396 31.823 0.074 0.000 0.672 349 V HN 0.221 nan 8.190 nan 0.000 0.457 350 E N 0.135 120.333 120.200 -0.003 0.000 2.150 350 E HA -0.249 4.102 4.350 0.001 0.000 0.193 350 E C 2.229 178.813 176.600 -0.027 0.000 0.985 350 E CA 1.146 57.533 56.400 -0.021 0.000 0.814 350 E CB -0.100 29.604 29.700 0.006 0.000 0.752 350 E HN 0.555 nan 8.360 nan 0.000 0.466 351 K N 0.983 121.389 120.400 0.009 0.000 2.057 351 K HA -0.114 4.207 4.320 0.001 0.000 0.206 351 K C 2.163 178.738 176.600 -0.041 0.000 1.050 351 K CA 0.960 57.287 56.287 0.066 0.000 0.935 351 K CB -0.095 32.499 32.500 0.157 0.000 0.715 351 K HN 0.018 nan 8.250 nan 0.000 0.439 352 V N 1.679 121.376 119.914 -0.362 0.000 2.515 352 V HA -0.190 3.931 4.120 0.001 0.000 0.250 352 V C 1.559 177.359 176.094 -0.489 0.000 1.058 352 V CA 1.845 63.645 62.300 -0.834 0.000 1.064 352 V CB -0.259 30.876 31.823 -1.148 0.000 0.675 352 V HN 0.388 nan 8.190 nan 0.000 0.461 353 E N -0.264 119.730 120.200 -0.342 0.000 2.110 353 E HA -0.276 4.075 4.350 0.001 0.000 0.193 353 E C 2.214 178.694 176.600 -0.199 0.000 0.988 353 E CA 1.385 57.600 56.400 -0.309 0.000 0.804 353 E CB -0.157 29.411 29.700 -0.219 0.000 0.745 353 E HN 0.571 nan 8.360 nan 0.000 0.458 354 K N 0.218 120.561 120.400 -0.094 0.000 2.057 354 K HA -0.180 4.141 4.320 0.001 0.000 0.207 354 K C 1.770 178.316 176.600 -0.090 0.000 1.049 354 K CA 1.292 57.537 56.287 -0.070 0.000 0.931 354 K CB -0.065 32.419 32.500 -0.025 0.000 0.714 354 K HN 0.103 nan 8.250 nan 0.000 0.440 355 Y N 0.410 120.600 120.300 -0.184 0.000 2.373 355 Y HA -0.050 4.501 4.550 0.002 0.000 0.293 355 Y C 1.693 177.486 175.900 -0.178 0.000 1.129 355 Y CA 0.771 58.782 58.100 -0.150 0.000 1.226 355 Y CB 0.175 38.550 38.460 -0.141 0.000 1.000 355 Y HN 0.026 nan 8.280 nan 0.000 0.549 356 L N -1.106 120.046 121.223 -0.117 0.000 2.509 356 L HA 0.168 4.509 4.340 0.001 0.000 0.222 356 L C 1.588 178.369 176.870 -0.149 0.000 1.123 356 L CA -0.055 54.663 54.840 -0.203 0.000 0.856 356 L CB -0.769 41.014 42.059 -0.460 0.000 0.985 356 L HN 0.086 nan 8.230 nan 0.000 0.456 357 A N 0.000 122.742 122.820 -0.130 0.000 2.254 357 A HA 0.000 4.321 4.320 0.001 0.000 0.244 357 A CA 0.000 52.005 52.037 -0.053 0.000 0.836 357 A CB 0.000 18.961 19.000 -0.064 0.000 0.831 357 A HN 0.000 nan 8.150 nan 0.000 0.486