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 2rf7_1_C DATA FIRST_RESID 37 DATA SEQUENCE TVEAKNETFA PQHPDQYLSW KATSEQSERV DALAEDPRLV ILWAGYPFSR DATA SEQUENCE DYNKPRGHAF AVTDVRETLR TGAPKNAEDG PLPMACWSCK SPDVARLIQK DATA SEQUENCE DGEDGYFHGK WARGGPEIVN NLGCADCHNT ASPEFAKGKP ELTLSRPYAA DATA SEQUENCE RAMEAIGKPF EKAGRFDQQS MVCGQCHVEY YFDGKNKAVK FPWDDGMKVE DATA SEQUENCE NMEQYYDKIA FSDWTNSLSK TPMLKAEHPE YETWTAGIHG KNNVTCIDCH DATA SEQUENCE MPKVQNAEGK LYTDHKIGNP FDNFAQTCAN CHTQDKAALQ KVVAERKQSI DATA SEQUENCE NDLKIKVEDQ LVHAHFEAKA ALDAGATEAE MKPIQDDIRH AQWRWDLAIA DATA SEQUENCE SHGIHMHAPE EGLRMLGTAM DKAADARTKL ARLLATKGIT HEIQIPDIST DATA SEQUENCE KEKAQQAIGL NMEQIKAEKQ DFIKTVIPQW EEQARKNGLL S 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 37 T HA 0.000 nan 4.350 nan 0.000 0.228 37 T C 0.000 174.682 174.700 -0.030 0.000 1.109 37 T CA 0.000 62.081 62.100 -0.032 0.000 1.349 37 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 38 V N 3.126 123.010 119.914 -0.050 0.000 2.493 38 V HA 0.429 4.550 4.120 0.002 0.000 0.292 38 V C 0.401 176.484 176.094 -0.020 0.000 1.016 38 V CA 0.380 62.650 62.300 -0.051 0.000 1.097 38 V CB 0.573 32.344 31.823 -0.088 0.000 0.947 38 V HN 0.550 nan 8.190 nan 0.000 0.479 39 E N 4.912 125.135 120.200 0.039 0.000 2.035 39 E HA 0.516 4.867 4.350 0.002 0.000 0.271 39 E C 0.634 177.292 176.600 0.096 0.000 0.953 39 E CA 0.096 56.536 56.400 0.067 0.000 0.777 39 E CB 1.081 30.848 29.700 0.110 0.000 1.104 39 E HN 0.682 nan 8.360 nan 0.000 0.408 40 A N 5.176 128.010 122.820 0.023 0.000 2.169 40 A HA 0.041 4.362 4.320 0.002 0.000 0.212 40 A C 0.505 178.121 177.584 0.053 0.000 1.153 40 A CA 0.270 52.321 52.037 0.024 0.000 0.756 40 A CB -0.034 18.950 19.000 -0.027 0.000 0.813 40 A HN 0.425 nan 8.150 nan 0.000 0.471 41 K N 1.743 122.162 120.400 0.032 0.000 2.219 41 K HA 0.159 4.480 4.320 0.002 0.000 0.280 41 K C -0.059 176.572 176.600 0.052 0.000 1.104 41 K CA -0.408 55.896 56.287 0.027 0.000 0.925 41 K CB 0.372 32.855 32.500 -0.029 0.000 1.261 41 K HN 0.300 nan 8.250 nan 0.000 0.445 42 N N 2.608 121.389 118.700 0.135 0.000 2.223 42 N HA -0.192 4.549 4.740 0.002 0.000 0.185 42 N C 1.366 177.004 175.510 0.212 0.000 1.016 42 N CA 1.126 54.278 53.050 0.170 0.000 0.863 42 N CB 0.194 38.650 38.487 -0.052 0.000 0.983 42 N HN 0.627 nan 8.380 nan 0.000 0.429 43 E N 1.127 121.424 120.200 0.161 0.000 2.331 43 E HA -0.126 4.225 4.350 0.002 0.000 0.199 43 E C 1.185 177.642 176.600 -0.238 0.000 1.008 43 E CA 0.882 57.255 56.400 -0.045 0.000 0.843 43 E CB -1.016 28.706 29.700 0.036 0.000 0.761 43 E HN 0.183 nan 8.360 nan 0.000 0.507 44 T N 0.884 115.268 114.554 -0.285 0.000 2.721 44 T HA -0.155 4.196 4.350 0.002 0.000 0.268 44 T C 1.055 175.430 174.700 -0.543 0.000 1.038 44 T CA 1.701 63.501 62.100 -0.499 0.000 1.145 44 T CB -0.341 68.041 68.868 -0.809 0.000 0.858 44 T HN 0.227 nan 8.240 nan 0.000 0.459 45 F N 0.630 120.523 119.950 -0.096 0.000 2.776 45 F HA 0.484 5.012 4.527 0.002 0.000 0.300 45 F C 2.203 177.911 175.800 -0.153 0.000 1.116 45 F CA -0.478 57.514 58.000 -0.015 0.000 1.375 45 F CB -0.659 38.414 39.000 0.121 0.000 1.109 45 F HN 0.094 nan 8.300 nan 0.000 0.585 46 A N 1.113 123.727 122.820 -0.344 0.000 1.877 46 A HA -0.105 4.216 4.320 0.002 0.000 0.216 46 A C -0.024 177.388 177.584 -0.287 0.000 1.186 46 A CA 1.544 53.195 52.037 -0.643 0.000 0.620 46 A CB -1.852 16.427 19.000 -1.202 0.000 0.822 46 A HN 0.203 nan 8.150 nan 0.000 0.443 47 P HA -0.175 nan 4.420 nan 0.000 0.215 47 P C 1.649 178.830 177.300 -0.198 0.000 1.157 47 P CA 1.716 64.706 63.100 -0.183 0.000 0.868 47 P CB 0.001 31.599 31.700 -0.169 0.000 0.788 48 Q N -1.136 118.512 119.800 -0.252 0.000 2.245 48 Q HA -0.104 4.237 4.340 0.002 0.000 0.201 48 Q C 0.138 175.768 176.000 -0.616 0.000 0.955 48 Q CA 1.458 56.991 55.803 -0.449 0.000 0.870 48 Q CB -0.448 27.949 28.738 -0.568 0.000 0.945 48 Q HN 0.396 nan 8.270 nan 0.000 0.461 49 H N -0.731 118.265 119.070 -0.123 0.000 2.439 49 H HA 0.217 4.774 4.556 0.002 0.000 0.230 49 H C -1.961 173.307 175.328 -0.101 0.000 1.420 49 H CA -1.648 54.306 56.048 -0.157 0.000 1.305 49 H CB 1.053 30.683 29.762 -0.220 0.000 1.667 49 H HN 0.213 nan 8.280 nan 0.000 0.515 50 P HA -0.170 nan 4.420 nan 0.000 0.217 50 P C 0.720 177.991 177.300 -0.049 0.000 1.150 50 P CA 1.208 64.302 63.100 -0.011 0.000 0.832 50 P CB 0.668 32.336 31.700 -0.054 0.000 0.787 51 D N -0.150 120.115 120.400 -0.225 0.000 2.117 51 D HA -0.132 4.509 4.640 0.002 0.000 0.198 51 D C 2.150 178.248 176.300 -0.337 0.000 0.982 51 D CA 1.198 54.875 54.000 -0.538 0.000 0.828 51 D CB -0.426 39.626 40.800 -1.246 0.000 0.967 51 D HN 0.197 nan 8.370 nan 0.000 0.464 52 Q N -0.401 119.274 119.800 -0.209 0.000 2.083 52 Q HA -0.100 4.241 4.340 0.002 0.000 0.198 52 Q C 2.003 177.965 176.000 -0.063 0.000 0.969 52 Q CA 0.769 56.434 55.803 -0.230 0.000 0.838 52 Q CB -0.515 27.909 28.738 -0.522 0.000 0.900 52 Q HN 0.410 nan 8.270 nan 0.000 0.436 53 Y N 0.519 120.781 120.300 -0.062 0.000 2.181 53 Y HA -0.181 4.370 4.550 0.001 0.000 0.288 53 Y C 1.573 177.621 175.900 0.247 0.000 1.146 53 Y CA 1.320 59.474 58.100 0.090 0.000 1.164 53 Y CB 0.019 38.515 38.460 0.059 0.000 0.982 53 Y HN 0.037 nan 8.280 nan 0.000 0.515 54 L N -0.454 120.910 121.223 0.234 0.000 2.109 54 L HA -0.180 4.161 4.340 0.002 0.000 0.207 54 L C 2.682 179.626 176.870 0.122 0.000 1.086 54 L CA 1.466 56.407 54.840 0.168 0.000 0.760 54 L CB -0.658 41.491 42.059 0.151 0.000 0.910 54 L HN 0.319 nan 8.230 nan 0.000 0.437 55 S N -1.211 114.595 115.700 0.176 0.000 2.387 55 S HA -0.231 4.240 4.470 0.002 0.000 0.226 55 S C 1.701 176.437 174.600 0.227 0.000 1.026 55 S CA 0.445 58.776 58.200 0.218 0.000 0.972 55 S CB -0.953 62.450 63.200 0.338 0.000 0.814 55 S HN 0.585 nan 8.310 nan 0.000 0.477 56 W N 2.751 124.088 121.300 0.062 0.000 2.335 56 W HA -0.093 4.568 4.660 0.001 0.000 0.311 56 W C 2.263 178.740 176.519 -0.071 0.000 1.213 56 W CA 1.787 59.158 57.345 0.043 0.000 1.274 56 W CB -0.243 29.221 29.460 0.006 0.000 1.148 56 W HN 0.255 nan 8.180 nan 0.000 0.498 57 K N 0.185 120.473 120.400 -0.187 0.000 2.211 57 K HA -0.105 4.216 4.320 0.002 0.000 0.203 57 K C 2.038 178.430 176.600 -0.347 0.000 1.050 57 K CA 1.261 57.245 56.287 -0.504 0.000 0.945 57 K CB -0.437 31.898 32.500 -0.276 0.000 0.732 57 K HN 0.171 nan 8.250 nan 0.000 0.451 58 A N 0.774 123.498 122.820 -0.160 0.000 2.216 58 A HA -0.090 4.231 4.320 0.002 0.000 0.214 58 A C 1.838 179.367 177.584 -0.092 0.000 1.160 58 A CA 1.630 53.620 52.037 -0.080 0.000 0.725 58 A CB -0.838 18.169 19.000 0.011 0.000 0.784 58 A HN 0.580 nan 8.150 nan 0.000 0.472 59 T N -1.443 113.007 114.554 -0.174 0.000 2.977 59 T HA -0.162 4.189 4.350 0.002 0.000 0.271 59 T C 1.840 176.478 174.700 -0.103 0.000 1.105 59 T CA 1.609 63.631 62.100 -0.130 0.000 1.116 59 T CB -0.881 67.886 68.868 -0.169 0.000 0.878 59 T HN 0.706 nan 8.240 nan 0.000 0.509 60 S N 1.750 117.311 115.700 -0.233 0.000 2.440 60 S HA -0.155 4.316 4.470 0.002 0.000 0.238 60 S C 1.763 176.439 174.600 0.126 0.000 1.010 60 S CA 1.077 59.139 58.200 -0.231 0.000 0.972 60 S CB -0.560 62.469 63.200 -0.285 0.000 0.774 60 S HN 0.734 nan 8.310 nan 0.000 0.501 61 E N 1.214 121.462 120.200 0.080 0.000 2.274 61 E HA -0.057 4.295 4.350 0.002 0.000 0.194 61 E C 0.587 177.268 176.600 0.135 0.000 0.996 61 E CA 0.596 57.058 56.400 0.104 0.000 0.840 61 E CB -0.124 29.612 29.700 0.058 0.000 0.772 61 E HN 0.723 nan 8.360 nan 0.000 0.491 62 Q N 0.731 120.637 119.800 0.176 0.000 3.027 62 Q HA 0.091 4.432 4.340 0.002 0.000 0.260 62 Q C 0.471 176.555 176.000 0.141 0.000 1.379 62 Q CA -0.185 55.699 55.803 0.135 0.000 1.038 62 Q CB 0.540 29.338 28.738 0.100 0.000 1.578 62 Q HN 0.096 nan 8.270 nan 0.000 0.571 63 S N -0.729 114.980 115.700 0.014 0.000 2.524 63 S HA 0.031 4.502 4.470 0.002 0.000 0.215 63 S C 0.524 174.913 174.600 -0.350 0.000 0.986 63 S CA -0.434 57.580 58.200 -0.311 0.000 0.911 63 S CB 0.330 63.471 63.200 -0.098 0.000 0.805 63 S HN 0.515 nan 8.310 nan 0.000 0.501 64 E N 2.097 122.191 120.200 -0.175 0.000 2.351 64 E HA 0.132 4.483 4.350 0.002 0.000 0.266 64 E C -0.397 176.100 176.600 -0.171 0.000 1.031 64 E CA -0.173 56.139 56.400 -0.146 0.000 0.911 64 E CB 0.465 30.116 29.700 -0.082 0.000 0.986 64 E HN 0.282 nan 8.360 nan 0.000 0.446 65 R N 4.485 124.881 120.500 -0.172 0.000 2.332 65 R HA 0.236 4.577 4.340 0.002 0.000 0.306 65 R C -1.309 174.922 176.300 -0.116 0.000 1.117 65 R CA -0.524 55.481 56.100 -0.158 0.000 1.108 65 R CB 0.721 30.917 30.300 -0.174 0.000 1.126 65 R HN 0.265 nan 8.270 nan 0.000 0.548 66 V N 3.837 123.682 119.914 -0.115 0.000 2.432 66 V HA 0.024 4.145 4.120 0.002 0.000 0.271 66 V C 0.272 176.310 176.094 -0.094 0.000 1.046 66 V CA -0.415 61.829 62.300 -0.094 0.000 0.945 66 V CB 1.219 32.985 31.823 -0.096 0.000 0.992 66 V HN 0.632 nan 8.190 nan 0.000 0.471 67 D N 4.381 124.748 120.400 -0.056 0.000 2.342 67 D HA 0.221 4.862 4.640 0.002 0.000 0.260 67 D C 0.919 177.217 176.300 -0.003 0.000 1.278 67 D CA 0.392 54.374 54.000 -0.029 0.000 0.910 67 D CB 1.676 42.475 40.800 -0.002 0.000 1.079 67 D HN 0.603 nan 8.370 nan 0.000 0.496 68 A N 4.529 127.339 122.820 -0.016 0.000 1.968 68 A HA -0.087 4.234 4.320 0.002 0.000 0.217 68 A C 2.289 180.002 177.584 0.216 0.000 1.169 68 A CA 0.682 52.767 52.037 0.079 0.000 0.638 68 A CB -0.287 18.700 19.000 -0.020 0.000 0.812 68 A HN 0.707 nan 8.150 nan 0.000 0.446 69 L N -0.914 120.457 121.223 0.246 0.000 2.141 69 L HA -0.122 4.219 4.340 0.002 0.000 0.209 69 L C 2.985 179.931 176.870 0.127 0.000 1.094 69 L CA 0.843 55.818 54.840 0.225 0.000 0.763 69 L CB -0.552 41.648 42.059 0.236 0.000 0.908 69 L HN 0.423 nan 8.230 nan 0.000 0.437 70 A N 0.146 123.022 122.820 0.092 0.000 1.930 70 A HA -0.171 4.150 4.320 0.002 0.000 0.217 70 A C 2.195 179.812 177.584 0.055 0.000 1.175 70 A CA 1.297 53.369 52.037 0.059 0.000 0.627 70 A CB -0.289 18.733 19.000 0.037 0.000 0.815 70 A HN 0.424 nan 8.150 nan 0.000 0.443 71 E N -0.761 119.478 120.200 0.064 0.000 2.072 71 E HA -0.132 4.219 4.350 0.002 0.000 0.191 71 E C -0.118 176.523 176.600 0.069 0.000 0.985 71 E CA 1.079 57.515 56.400 0.060 0.000 0.801 71 E CB 0.037 29.776 29.700 0.065 0.000 0.750 71 E HN 0.468 nan 8.360 nan 0.000 0.452 72 D N -0.725 119.732 120.400 0.095 0.000 2.378 72 D HA 0.135 4.776 4.640 0.002 0.000 0.265 72 D C -2.264 174.075 176.300 0.064 0.000 1.229 72 D CA -2.317 51.732 54.000 0.082 0.000 0.914 72 D CB 1.225 42.095 40.800 0.116 0.000 1.140 72 D HN -0.223 nan 8.370 nan 0.000 0.516 73 P HA 0.009 nan 4.420 nan 0.000 0.230 73 P C 1.159 178.456 177.300 -0.005 0.000 1.158 73 P CA 0.530 63.650 63.100 0.033 0.000 0.769 73 P CB 0.318 32.034 31.700 0.026 0.000 0.807 74 R N -0.441 120.037 120.500 -0.036 0.000 2.159 74 R HA -0.071 4.270 4.340 0.002 0.000 0.237 74 R C 2.114 178.299 176.300 -0.192 0.000 1.131 74 R CA 0.990 57.031 56.100 -0.099 0.000 0.982 74 R CB -1.041 29.184 30.300 -0.126 0.000 0.868 74 R HN 0.263 nan 8.270 nan 0.000 0.453 75 L N 0.183 121.283 121.223 -0.205 0.000 2.079 75 L HA -0.207 4.134 4.340 0.002 0.000 0.210 75 L C 2.294 178.972 176.870 -0.319 0.000 1.081 75 L CA 1.085 55.650 54.840 -0.458 0.000 0.752 75 L CB -0.611 41.236 42.059 -0.354 0.000 0.896 75 L HN 0.053 nan 8.230 nan 0.000 0.433 76 V N -0.055 119.829 119.914 -0.051 0.000 2.343 76 V HA -0.280 3.841 4.120 0.002 0.000 0.247 76 V C 2.437 178.537 176.094 0.010 0.000 1.051 76 V CA 1.414 63.751 62.300 0.060 0.000 1.036 76 V CB -0.365 31.505 31.823 0.078 0.000 0.654 76 V HN 0.282 nan 8.190 nan 0.000 0.451 77 I N -0.249 120.284 120.570 -0.061 0.000 2.202 77 I HA -0.178 3.993 4.170 0.002 0.000 0.242 77 I C 2.364 178.337 176.117 -0.239 0.000 1.091 77 I CA 1.635 62.865 61.300 -0.116 0.000 1.368 77 I CB -1.240 36.728 38.000 -0.054 0.000 1.058 77 I HN 0.259 nan 8.210 nan 0.000 0.410 78 L N -1.047 120.001 121.223 -0.292 0.000 2.131 78 L HA -0.181 4.160 4.340 0.002 0.000 0.210 78 L C 1.678 178.552 176.870 0.006 0.000 1.092 78 L CA 1.086 55.733 54.840 -0.321 0.000 0.759 78 L CB -0.517 41.202 42.059 -0.566 0.000 0.903 78 L HN 0.380 nan 8.230 nan 0.000 0.435 79 W N 0.540 121.900 121.300 0.100 0.000 3.223 79 W HA 0.404 5.065 4.660 0.002 0.000 0.389 79 W C 0.790 177.362 176.519 0.088 0.000 1.118 79 W CA -1.340 56.071 57.345 0.110 0.000 1.902 79 W CB -0.985 28.463 29.460 -0.020 0.000 1.094 79 W HN -0.069 nan 8.180 nan 0.000 0.666 80 A N 0.608 123.584 122.820 0.259 0.000 2.545 80 A HA 0.410 4.731 4.320 0.002 0.000 0.253 80 A C 1.493 179.276 177.584 0.331 0.000 1.074 80 A CA 1.545 53.686 52.037 0.173 0.000 0.760 80 A CB -0.363 18.632 19.000 -0.008 0.000 1.005 80 A HN 0.938 nan 8.150 nan 0.000 0.506 81 G N 0.460 109.391 108.800 0.218 0.000 2.176 81 G HA2 -0.219 3.742 3.960 0.002 0.000 0.232 81 G HA3 -0.219 3.742 3.960 0.002 0.000 0.232 81 G C -0.120 174.868 174.900 0.146 0.000 0.986 81 G CA 0.525 45.778 45.100 0.255 0.000 0.643 81 G HN 1.277 nan 8.290 nan 0.000 0.522 82 Y N 0.199 120.294 120.300 -0.342 0.000 2.524 82 Y HA 0.611 5.162 4.550 0.002 0.000 0.344 82 Y C -1.856 173.860 175.900 -0.307 0.000 1.012 82 Y CA -2.135 55.572 58.100 -0.655 0.000 1.068 82 Y CB 2.106 39.608 38.460 -1.598 0.000 1.249 82 Y HN -0.067 nan 8.280 nan 0.000 0.468 83 P HA -0.128 nan 4.420 nan 0.000 0.219 83 P C 1.186 178.283 177.300 -0.339 0.000 1.146 83 P CA 1.551 64.379 63.100 -0.452 0.000 0.808 83 P CB 0.026 31.371 31.700 -0.590 0.000 0.779 84 F N 0.285 119.934 119.950 -0.501 0.000 2.408 84 F HA -0.139 4.390 4.527 0.002 0.000 0.300 84 F C 2.294 178.147 175.800 0.088 0.000 1.090 84 F CA 1.549 59.352 58.000 -0.329 0.000 1.427 84 F CB -1.023 37.448 39.000 -0.881 0.000 1.070 84 F HN 0.008 nan 8.300 nan 0.000 0.549 85 S N -0.242 115.620 115.700 0.269 0.000 2.481 85 S HA -0.078 4.393 4.470 0.002 0.000 0.231 85 S C 1.899 176.585 174.600 0.142 0.000 0.996 85 S CA 0.380 58.738 58.200 0.262 0.000 0.942 85 S CB -0.309 63.004 63.200 0.188 0.000 0.768 85 S HN 0.407 nan 8.310 nan 0.000 0.520 86 R N 0.703 121.235 120.500 0.054 0.000 2.112 86 R HA 0.288 4.629 4.340 0.002 0.000 0.216 86 R C -0.381 175.931 176.300 0.020 0.000 1.080 86 R CA 0.923 57.028 56.100 0.007 0.000 0.996 86 R CB 0.035 30.294 30.300 -0.068 0.000 0.902 86 R HN 0.361 nan 8.270 nan 0.000 0.449 87 D N -1.166 119.245 120.400 0.019 0.000 2.726 87 D HA 0.119 4.760 4.640 0.002 0.000 0.203 87 D C -2.082 174.264 176.300 0.076 0.000 1.297 87 D CA -0.556 53.455 54.000 0.019 0.000 0.863 87 D CB 1.027 41.784 40.800 -0.072 0.000 1.669 87 D HN -0.082 nan 8.370 nan 0.000 0.561 88 Y N 3.677 123.994 120.300 0.028 0.000 2.298 88 Y HA 0.440 4.991 4.550 0.002 0.000 0.322 88 Y C -1.630 174.345 175.900 0.124 0.000 1.138 88 Y CA -0.692 57.464 58.100 0.093 0.000 1.127 88 Y CB 0.848 39.532 38.460 0.372 0.000 1.178 88 Y HN 0.206 nan 8.280 nan 0.000 0.428 89 N N 4.818 123.358 118.700 -0.266 0.000 2.404 89 N HA 0.393 5.134 4.740 0.002 0.000 0.297 89 N C -1.017 174.229 175.510 -0.441 0.000 1.163 89 N CA -0.891 51.979 53.050 -0.299 0.000 0.864 89 N CB 1.727 40.122 38.487 -0.154 0.000 1.247 89 N HN 0.557 nan 8.380 nan 0.000 0.510 90 K N 1.213 121.393 120.400 -0.367 0.000 2.414 90 K HA 0.165 4.486 4.320 0.002 0.000 0.272 90 K C -1.993 174.479 176.600 -0.214 0.000 0.993 90 K CA -0.847 55.192 56.287 -0.413 0.000 0.964 90 K CB -0.118 32.128 32.500 -0.424 0.000 0.925 90 K HN 0.386 nan 8.250 nan 0.000 0.487 91 P HA 0.019 nan 4.420 nan 0.000 0.269 91 P C -0.697 176.591 177.300 -0.021 0.000 1.215 91 P CA 0.052 63.151 63.100 -0.001 0.000 0.780 91 P CB 0.653 32.412 31.700 0.098 0.000 0.898 92 R N 0.044 120.558 120.500 0.024 0.000 3.212 92 R HA 0.738 5.079 4.340 0.002 0.000 0.240 92 R C 0.342 176.721 176.300 0.131 0.000 1.470 92 R CA -1.119 55.001 56.100 0.032 0.000 1.041 92 R CB -0.339 29.916 30.300 -0.074 0.000 1.494 92 R HN 0.363 nan 8.270 nan 0.000 0.502 93 G N -0.507 108.426 108.800 0.222 0.000 2.484 93 G HA2 -0.001 3.960 3.960 0.002 0.000 0.235 93 G HA3 -0.001 3.960 3.960 0.002 0.000 0.235 93 G C 0.087 175.112 174.900 0.208 0.000 1.282 93 G CA -0.189 45.014 45.100 0.172 0.000 0.857 93 G HN 0.725 nan 8.290 nan 0.000 0.571 94 H N 1.571 120.668 119.070 0.045 0.000 2.431 94 H HA -0.225 4.332 4.556 0.002 0.000 0.297 94 H C 2.784 178.057 175.328 -0.092 0.000 1.115 94 H CA 1.029 57.080 56.048 0.006 0.000 1.277 94 H CB 0.276 30.034 29.762 -0.006 0.000 1.372 94 H HN 0.593 nan 8.280 nan 0.000 0.516 95 A N 0.584 123.304 122.820 -0.167 0.000 2.076 95 A HA -0.172 4.149 4.320 0.002 0.000 0.220 95 A C 1.422 178.756 177.584 -0.416 0.000 1.160 95 A CA 1.296 53.065 52.037 -0.446 0.000 0.653 95 A CB -0.571 17.985 19.000 -0.740 0.000 0.801 95 A HN 0.340 nan 8.150 nan 0.000 0.455 96 F N -1.004 118.963 119.950 0.028 0.000 2.727 96 F HA 0.359 4.887 4.527 0.001 0.000 0.302 96 F C 2.263 178.120 175.800 0.095 0.000 1.097 96 F CA -0.045 57.987 58.000 0.054 0.000 1.330 96 F CB -0.267 38.755 39.000 0.036 0.000 1.084 96 F HN 0.221 nan 8.300 nan 0.000 0.578 97 A N 0.329 123.288 122.820 0.232 0.000 1.873 97 A HA -0.174 4.147 4.320 0.002 0.000 0.218 97 A C 2.358 180.091 177.584 0.248 0.000 1.193 97 A CA 2.372 54.538 52.037 0.215 0.000 0.629 97 A CB -1.136 17.966 19.000 0.171 0.000 0.826 97 A HN 0.149 nan 8.150 nan 0.000 0.447 98 V N -0.383 119.688 119.914 0.260 0.000 2.287 98 V HA -0.252 3.869 4.120 0.002 0.000 0.248 98 V C 2.760 179.071 176.094 0.362 0.000 1.053 98 V CA 2.546 65.057 62.300 0.351 0.000 1.027 98 V CB -1.348 30.650 31.823 0.293 0.000 0.646 98 V HN 0.633 nan 8.190 nan 0.000 0.447 99 T N -0.368 114.362 114.554 0.292 0.000 2.684 99 T HA -0.210 4.141 4.350 0.002 0.000 0.267 99 T C 1.663 176.515 174.700 0.253 0.000 1.036 99 T CA 1.812 64.081 62.100 0.282 0.000 1.148 99 T CB -0.388 68.656 68.868 0.294 0.000 0.863 99 T HN 0.487 nan 8.240 nan 0.000 0.436 100 D N 0.406 120.942 120.400 0.227 0.000 2.144 100 D HA -0.029 4.612 4.640 0.002 0.000 0.200 100 D C 2.186 178.548 176.300 0.104 0.000 0.978 100 D CA 0.499 54.585 54.000 0.143 0.000 0.833 100 D CB -0.623 40.248 40.800 0.118 0.000 0.961 100 D HN 0.159 nan 8.370 nan 0.000 0.470 101 V N 0.906 120.906 119.914 0.144 0.000 2.515 101 V HA -0.207 3.914 4.120 0.002 0.000 0.250 101 V C 2.236 178.402 176.094 0.119 0.000 1.058 101 V CA 1.545 63.873 62.300 0.047 0.000 1.064 101 V CB -0.122 31.745 31.823 0.075 0.000 0.675 101 V HN 0.088 nan 8.190 nan 0.000 0.461 102 R N -0.375 120.363 120.500 0.397 0.000 2.092 102 R HA -0.105 4.236 4.340 0.002 0.000 0.231 102 R C 2.131 178.662 176.300 0.385 0.000 1.119 102 R CA 1.838 58.310 56.100 0.619 0.000 0.970 102 R CB -0.157 30.506 30.300 0.605 0.000 0.864 102 R HN 0.599 nan 8.270 nan 0.000 0.440 103 E N -0.278 120.049 120.200 0.211 0.000 2.340 103 E HA -0.007 4.344 4.350 0.002 0.000 0.194 103 E C 0.419 177.038 176.600 0.032 0.000 0.996 103 E CA 0.060 56.543 56.400 0.138 0.000 0.869 103 E CB 0.392 30.158 29.700 0.111 0.000 0.835 103 E HN 0.043 nan 8.360 nan 0.000 0.493 104 T N 0.570 115.097 114.554 -0.044 0.000 2.940 104 T HA 0.010 4.361 4.350 0.002 0.000 0.309 104 T C 1.364 175.958 174.700 -0.176 0.000 1.056 104 T CA -0.159 61.865 62.100 -0.127 0.000 1.137 104 T CB 0.480 69.226 68.868 -0.204 0.000 0.976 104 T HN 0.065 nan 8.240 nan 0.000 0.547 105 L N 4.130 125.258 121.223 -0.157 0.000 2.265 105 L HA -0.081 4.260 4.340 0.002 0.000 0.215 105 L C 2.932 179.643 176.870 -0.264 0.000 1.117 105 L CA 1.103 55.840 54.840 -0.172 0.000 0.782 105 L CB -0.465 41.523 42.059 -0.120 0.000 0.914 105 L HN 0.699 nan 8.230 nan 0.000 0.441 106 R N 0.070 120.367 120.500 -0.338 0.000 2.105 106 R HA -0.147 4.194 4.340 0.002 0.000 0.239 106 R C 2.234 178.246 176.300 -0.480 0.000 1.135 106 R CA 1.991 57.829 56.100 -0.436 0.000 0.967 106 R CB -0.748 29.216 30.300 -0.560 0.000 0.861 106 R HN 0.511 nan 8.270 nan 0.000 0.442 107 T N -2.222 111.975 114.554 -0.596 0.000 3.113 107 T HA 0.201 4.552 4.350 0.002 0.000 0.256 107 T C 1.227 175.568 174.700 -0.598 0.000 1.131 107 T CA 0.282 61.882 62.100 -0.832 0.000 1.074 107 T CB 0.052 67.904 68.868 -1.694 0.000 0.944 107 T HN 0.474 nan 8.240 nan 0.000 0.516 108 G N 1.686 110.224 108.800 -0.437 0.000 2.578 108 G HA2 0.056 4.017 3.960 0.002 0.000 0.275 108 G HA3 0.056 4.017 3.960 0.002 0.000 0.275 108 G C 0.189 174.787 174.900 -0.504 0.000 1.271 108 G CA -0.012 44.881 45.100 -0.344 0.000 0.941 108 G HN 1.518 nan 8.290 nan 0.000 0.564 109 A N 0.999 123.580 122.820 -0.399 0.000 3.258 109 A HA 0.714 5.035 4.320 0.002 0.000 0.318 109 A C -1.834 175.605 177.584 -0.240 0.000 0.990 109 A CA -0.192 51.563 52.037 -0.469 0.000 0.885 109 A CB 0.834 19.765 19.000 -0.115 0.000 1.090 109 A HN 0.728 nan 8.150 nan 0.000 0.479 110 P HA 0.078 nan 4.420 nan 0.000 0.268 110 P C 0.312 177.721 177.300 0.181 0.000 1.204 110 P CA 0.031 63.163 63.100 0.053 0.000 0.768 110 P CB 1.068 32.886 31.700 0.197 0.000 0.842 111 K N 2.119 122.604 120.400 0.141 0.000 2.379 111 K HA 0.036 4.357 4.320 0.002 0.000 0.194 111 K C 0.173 176.867 176.600 0.156 0.000 1.031 111 K CA 0.304 56.679 56.287 0.148 0.000 1.037 111 K CB -0.244 32.313 32.500 0.097 0.000 0.824 111 K HN 0.558 nan 8.250 nan 0.000 0.516 112 N N -1.833 116.969 118.700 0.170 0.000 3.020 112 N HA 0.302 5.043 4.740 0.002 0.000 0.248 112 N C -0.022 175.596 175.510 0.181 0.000 1.480 112 N CA -0.350 52.798 53.050 0.165 0.000 0.874 112 N CB 0.825 39.378 38.487 0.110 0.000 1.433 112 N HN -0.158 nan 8.380 nan 0.000 0.530 113 A N -0.798 122.113 122.820 0.152 0.000 2.178 113 A HA -0.060 4.261 4.320 0.002 0.000 0.218 113 A C 0.792 178.430 177.584 0.090 0.000 1.157 113 A CA 1.346 53.454 52.037 0.118 0.000 0.689 113 A CB -0.665 18.375 19.000 0.067 0.000 0.787 113 A HN 0.711 nan 8.150 nan 0.000 0.465 114 E N -0.483 119.768 120.200 0.086 0.000 2.498 114 E HA 0.157 4.508 4.350 0.002 0.000 0.203 114 E C -0.251 176.388 176.600 0.066 0.000 1.013 114 E CA -0.085 56.352 56.400 0.061 0.000 0.927 114 E CB 0.374 30.104 29.700 0.049 0.000 1.012 114 E HN 0.551 nan 8.360 nan 0.000 0.482 115 D N -0.402 120.054 120.400 0.094 0.000 2.442 115 D HA 0.643 5.284 4.640 0.002 0.000 0.254 115 D C 0.222 176.580 176.300 0.097 0.000 1.069 115 D CA 0.293 54.343 54.000 0.083 0.000 1.017 115 D CB 1.132 41.985 40.800 0.089 0.000 1.172 115 D HN 0.096 nan 8.370 nan 0.000 0.561 116 G N 0.652 109.485 108.800 0.055 0.000 2.629 116 G HA2 -0.084 3.877 3.960 0.002 0.000 0.686 116 G HA3 -0.084 3.877 3.960 0.002 0.000 0.686 116 G C -2.141 172.760 174.900 0.002 0.000 1.232 116 G CA -0.270 44.847 45.100 0.028 0.000 0.803 116 G HN 0.418 nan 8.290 nan 0.000 0.638 117 P HA 0.140 nan 4.420 nan 0.000 0.227 117 P C 0.876 178.147 177.300 -0.048 0.000 1.161 117 P CA 0.779 63.842 63.100 -0.062 0.000 0.788 117 P CB 0.316 31.945 31.700 -0.119 0.000 0.822 118 L N 1.054 122.239 121.223 -0.064 0.000 2.334 118 L HA 0.504 4.845 4.340 0.002 0.000 0.272 118 L C -2.272 174.618 176.870 0.034 0.000 1.020 118 L CA -2.658 52.156 54.840 -0.043 0.000 0.812 118 L CB 1.800 43.748 42.059 -0.184 0.000 1.264 118 L HN -0.202 nan 8.230 nan 0.000 0.439 119 P HA 0.181 nan 4.420 nan 0.000 0.279 119 P C 0.425 177.732 177.300 0.011 0.000 1.276 119 P CA -0.632 62.439 63.100 -0.048 0.000 0.801 119 P CB 0.849 32.418 31.700 -0.220 0.000 1.127 120 M N 0.281 119.875 119.600 -0.010 0.000 2.195 120 M HA -0.173 4.308 4.480 0.002 0.000 0.260 120 M C 2.032 178.375 176.300 0.072 0.000 1.066 120 M CA 2.062 57.392 55.300 0.048 0.000 1.089 120 M CB -1.997 30.483 32.600 -0.200 0.000 1.377 120 M HN 0.469 nan 8.290 nan 0.000 0.411 121 A N -0.843 121.945 122.820 -0.054 0.000 2.084 121 A HA -0.207 4.114 4.320 0.002 0.000 0.221 121 A C 2.363 180.050 177.584 0.171 0.000 1.161 121 A CA 1.664 53.727 52.037 0.043 0.000 0.653 121 A CB -1.215 17.404 19.000 -0.634 0.000 0.802 121 A HN 0.620 nan 8.150 nan 0.000 0.457 122 C N -2.817 116.565 119.300 0.137 0.000 2.449 122 C HA -0.085 4.376 4.460 0.002 0.000 0.283 122 C C 2.052 177.153 174.990 0.185 0.000 1.453 122 C CA 0.063 59.163 59.018 0.137 0.000 1.779 122 C CB -1.983 25.689 27.740 -0.113 0.000 1.779 122 C HN 0.861 nan 8.230 nan 0.000 0.546 123 W N 0.614 122.140 121.300 0.376 0.000 2.584 123 W HA -0.047 4.614 4.660 0.002 0.000 0.264 123 W C 2.516 179.191 176.519 0.261 0.000 1.264 123 W CA 0.360 57.901 57.345 0.327 0.000 1.306 123 W CB -0.429 29.197 29.460 0.276 0.000 1.110 123 W HN 0.124 nan 8.180 nan 0.000 0.606 124 S N -0.370 115.641 115.700 0.518 0.000 2.387 124 S HA -0.209 4.262 4.470 0.002 0.000 0.230 124 S C 1.135 175.897 174.600 0.269 0.000 1.035 124 S CA 1.137 59.578 58.200 0.403 0.000 1.014 124 S CB -0.578 62.881 63.200 0.432 0.000 0.836 124 S HN 0.270 nan 8.310 nan 0.000 0.466 125 C N 1.640 121.069 119.300 0.215 0.000 2.470 125 C HA 0.412 4.873 4.460 0.002 0.000 0.311 125 C C 1.377 176.426 174.990 0.099 0.000 1.387 125 C CA -0.755 58.335 59.018 0.120 0.000 1.783 125 C CB -0.874 26.896 27.740 0.051 0.000 2.416 125 C HN 0.375 nan 8.230 nan 0.000 0.558 126 K N 0.306 120.810 120.400 0.173 0.000 2.491 126 K HA 0.224 4.545 4.320 0.002 0.000 0.211 126 K C 0.251 176.952 176.600 0.168 0.000 1.210 126 K CA 0.421 56.825 56.287 0.195 0.000 1.003 126 K CB 0.917 33.620 32.500 0.338 0.000 1.009 126 K HN 0.313 nan 8.250 nan 0.000 0.577 127 S N 0.876 116.651 115.700 0.125 0.000 2.556 127 S HA 0.263 4.734 4.470 0.002 0.000 0.280 127 S C -2.614 171.992 174.600 0.010 0.000 1.141 127 S CA -0.887 57.363 58.200 0.084 0.000 0.883 127 S CB 1.741 64.992 63.200 0.085 0.000 1.103 127 S HN -0.181 nan 8.310 nan 0.000 0.453 128 P HA 0.026 nan 4.420 nan 0.000 0.230 128 P C 0.584 177.830 177.300 -0.091 0.000 1.158 128 P CA 0.697 63.767 63.100 -0.049 0.000 0.769 128 P CB 0.031 31.722 31.700 -0.016 0.000 0.807 129 D N -0.153 120.190 120.400 -0.095 0.000 2.263 129 D HA -0.076 4.565 4.640 0.002 0.000 0.208 129 D C 1.974 178.149 176.300 -0.210 0.000 0.971 129 D CA 0.707 54.617 54.000 -0.149 0.000 0.867 129 D CB -0.108 40.583 40.800 -0.181 0.000 0.929 129 D HN 0.053 nan 8.370 nan 0.000 0.492 130 V N 1.703 121.483 119.914 -0.224 0.000 2.261 130 V HA -0.267 3.854 4.120 0.002 0.000 0.246 130 V C 2.651 178.468 176.094 -0.460 0.000 1.047 130 V CA 1.962 64.014 62.300 -0.414 0.000 1.015 130 V CB -0.747 30.890 31.823 -0.309 0.000 0.642 130 V HN 0.179 nan 8.190 nan 0.000 0.446 131 A N -0.216 122.422 122.820 -0.304 0.000 1.933 131 A HA -0.261 4.060 4.320 0.002 0.000 0.218 131 A C 2.400 179.847 177.584 -0.229 0.000 1.175 131 A CA 2.037 53.911 52.037 -0.272 0.000 0.628 131 A CB -0.621 18.248 19.000 -0.217 0.000 0.814 131 A HN 0.490 nan 8.150 nan 0.000 0.444 132 R N -0.286 120.100 120.500 -0.190 0.000 2.094 132 R HA -0.138 4.203 4.340 0.002 0.000 0.239 132 R C 1.962 178.167 176.300 -0.160 0.000 1.137 132 R CA 1.907 57.916 56.100 -0.152 0.000 0.943 132 R CB -0.418 29.806 30.300 -0.127 0.000 0.850 132 R HN 0.538 nan 8.270 nan 0.000 0.433 133 L N 0.294 121.400 121.223 -0.195 0.000 2.093 133 L HA -0.141 4.200 4.340 0.002 0.000 0.208 133 L C 2.470 179.249 176.870 -0.152 0.000 1.085 133 L CA 0.959 55.710 54.840 -0.148 0.000 0.755 133 L CB -0.307 41.705 42.059 -0.078 0.000 0.904 133 L HN 0.285 nan 8.230 nan 0.000 0.435 134 I N -0.289 120.114 120.570 -0.279 0.000 2.179 134 I HA -0.354 3.817 4.170 0.002 0.000 0.242 134 I C 2.743 178.774 176.117 -0.144 0.000 1.088 134 I CA 1.452 62.613 61.300 -0.232 0.000 1.357 134 I CB -0.321 37.484 38.000 -0.324 0.000 1.051 134 I HN 0.371 nan 8.210 nan 0.000 0.409 135 Q N 1.455 121.166 119.800 -0.148 0.000 2.061 135 Q HA -0.290 4.051 4.340 0.002 0.000 0.204 135 Q C 2.270 178.220 176.000 -0.083 0.000 0.984 135 Q CA 1.994 57.731 55.803 -0.110 0.000 0.846 135 Q CB -0.032 28.640 28.738 -0.110 0.000 0.902 135 Q HN 0.383 nan 8.270 nan 0.000 0.421 136 K N -0.587 119.762 120.400 -0.084 0.000 2.031 136 K HA -0.126 4.195 4.320 0.002 0.000 0.205 136 K C 0.839 177.407 176.600 -0.053 0.000 1.049 136 K CA 1.678 57.925 56.287 -0.067 0.000 0.939 136 K CB 0.240 32.697 32.500 -0.071 0.000 0.717 136 K HN 0.238 nan 8.250 nan 0.000 0.438 137 D N -0.579 119.792 120.400 -0.048 0.000 2.389 137 D HA 0.153 4.794 4.640 0.002 0.000 0.206 137 D C 0.404 176.693 176.300 -0.019 0.000 1.055 137 D CA 0.805 54.788 54.000 -0.029 0.000 0.856 137 D CB 0.958 41.748 40.800 -0.016 0.000 0.957 137 D HN 0.448 nan 8.370 nan 0.000 0.509 138 G N 1.482 110.267 108.800 -0.026 0.000 2.712 138 G HA2 -0.254 3.707 3.960 0.002 0.000 0.686 138 G HA3 -0.254 3.707 3.960 0.002 0.000 0.686 138 G C 0.488 175.395 174.900 0.011 0.000 1.321 138 G CA -0.207 44.886 45.100 -0.013 0.000 0.813 138 G HN 0.069 nan 8.290 nan 0.000 0.599 139 E N -0.380 119.837 120.200 0.028 0.000 2.058 139 E HA -0.166 4.185 4.350 0.002 0.000 0.194 139 E C 1.922 178.622 176.600 0.167 0.000 0.997 139 E CA 1.613 58.060 56.400 0.079 0.000 0.801 139 E CB -0.026 29.772 29.700 0.164 0.000 0.746 139 E HN 0.560 nan 8.360 nan 0.000 0.450 140 D N -0.637 119.865 120.400 0.169 0.000 2.117 140 D HA -0.122 4.519 4.640 0.002 0.000 0.197 140 D C 1.843 178.226 176.300 0.139 0.000 0.987 140 D CA 1.230 55.343 54.000 0.188 0.000 0.829 140 D CB -0.594 40.275 40.800 0.115 0.000 0.961 140 D HN 0.312 nan 8.370 nan 0.000 0.460 141 G N -0.038 108.806 108.800 0.072 0.000 2.418 141 G HA2 -0.309 3.652 3.960 0.002 0.000 0.217 141 G HA3 -0.309 3.652 3.960 0.002 0.000 0.217 141 G C 1.603 176.525 174.900 0.038 0.000 1.158 141 G CA 0.765 45.889 45.100 0.039 0.000 0.771 141 G HN 0.356 nan 8.290 nan 0.000 0.545 142 Y N 0.601 120.836 120.300 -0.108 0.000 2.128 142 Y HA -0.126 4.425 4.550 0.002 0.000 0.284 142 Y C 2.320 178.108 175.900 -0.186 0.000 1.154 142 Y CA 1.738 59.709 58.100 -0.216 0.000 1.149 142 Y CB -0.255 37.980 38.460 -0.375 0.000 0.976 142 Y HN 0.139 nan 8.280 nan 0.000 0.505 143 F N -0.316 119.479 119.950 -0.257 0.000 2.293 143 F HA -0.042 4.486 4.527 0.002 0.000 0.300 143 F C 1.227 176.893 175.800 -0.224 0.000 1.086 143 F CA 1.157 58.954 58.000 -0.338 0.000 1.375 143 F CB -1.289 37.620 39.000 -0.152 0.000 1.045 143 F HN 0.111 nan 8.300 nan 0.000 0.516 144 H N 0.130 119.186 119.070 -0.025 0.000 2.964 144 H HA 0.415 4.972 4.556 0.002 0.000 0.328 144 H C 0.659 175.955 175.328 -0.054 0.000 1.030 144 H CA 0.622 56.655 56.048 -0.024 0.000 1.445 144 H CB -0.090 29.663 29.762 -0.014 0.000 1.449 144 H HN 0.374 nan 8.280 nan 0.000 0.581 145 G N 3.450 111.934 108.800 -0.526 0.000 2.610 145 G HA2 -0.133 3.828 3.960 0.002 0.000 0.304 145 G HA3 -0.133 3.828 3.960 0.002 0.000 0.304 145 G C -1.180 173.638 174.900 -0.136 0.000 1.309 145 G CA -0.628 44.287 45.100 -0.309 0.000 0.906 145 G HN 0.654 nan 8.290 nan 0.000 0.521 146 K N -0.799 119.574 120.400 -0.045 0.000 2.098 146 K HA 0.326 4.647 4.320 0.002 0.000 0.261 146 K C 0.969 177.652 176.600 0.137 0.000 0.987 146 K CA -0.372 55.945 56.287 0.049 0.000 0.916 146 K CB 1.385 33.933 32.500 0.080 0.000 1.039 146 K HN 0.672 nan 8.250 nan 0.000 0.455 147 W N 3.058 124.348 121.300 -0.016 0.000 2.290 147 W HA -0.347 4.314 4.660 0.002 0.000 0.311 147 W C 1.678 178.345 176.519 0.247 0.000 1.238 147 W CA 3.018 60.370 57.345 0.012 0.000 1.255 147 W CB -0.230 29.096 29.460 -0.224 0.000 1.145 147 W HN 0.763 nan 8.180 nan 0.000 0.506 148 A N 1.018 123.984 122.820 0.243 0.000 1.948 148 A HA -0.313 4.008 4.320 0.002 0.000 0.220 148 A C 2.075 179.622 177.584 -0.061 0.000 1.177 148 A CA 2.485 54.615 52.037 0.154 0.000 0.636 148 A CB -1.216 17.987 19.000 0.338 0.000 0.815 148 A HN 0.588 nan 8.150 nan 0.000 0.449 149 R N -0.416 120.064 120.500 -0.034 0.000 2.120 149 R HA -0.052 4.289 4.340 0.002 0.000 0.234 149 R C 1.870 178.001 176.300 -0.282 0.000 1.123 149 R CA 1.736 57.769 56.100 -0.112 0.000 0.975 149 R CB -0.776 29.496 30.300 -0.047 0.000 0.866 149 R HN 0.341 nan 8.270 nan 0.000 0.446 150 G N -0.570 108.052 108.800 -0.296 0.000 2.813 150 G HA2 0.009 3.970 3.960 0.002 0.000 0.209 150 G HA3 0.009 3.970 3.960 0.002 0.000 0.209 150 G C 1.274 175.535 174.900 -1.065 0.000 1.150 150 G CA 0.226 44.962 45.100 -0.607 0.000 0.785 150 G HN 0.456 nan 8.290 nan 0.000 0.535 151 G N 2.118 110.177 108.800 -1.235 0.000 2.529 151 G HA2 -0.196 3.765 3.960 0.002 0.000 0.219 151 G HA3 -0.196 3.765 3.960 0.002 0.000 0.219 151 G C 0.109 174.075 174.900 -1.556 0.000 1.177 151 G CA 1.260 44.990 45.100 -2.283 0.000 0.773 151 G HN 0.462 nan 8.290 nan 0.000 0.573 152 P HA 0.184 nan 4.420 nan 0.000 0.253 152 P C 0.825 177.884 177.300 -0.402 0.000 1.260 152 P CA 0.562 63.345 63.100 -0.529 0.000 0.800 152 P CB 0.700 32.211 31.700 -0.314 0.000 1.162 153 E N -0.567 119.316 120.200 -0.528 0.000 2.330 153 E HA 0.146 4.497 4.350 0.002 0.000 0.200 153 E C 0.526 176.854 176.600 -0.454 0.000 0.922 153 E CA 0.380 56.532 56.400 -0.413 0.000 0.935 153 E CB 0.566 30.037 29.700 -0.381 0.000 0.917 153 E HN 0.213 nan 8.360 nan 0.000 0.491 154 I N 2.794 122.937 120.570 -0.713 0.000 2.361 154 I HA 0.068 4.239 4.170 0.002 0.000 0.282 154 I C 0.991 176.810 176.117 -0.497 0.000 1.075 154 I CA -0.178 60.695 61.300 -0.711 0.000 1.205 154 I CB 0.778 38.008 38.000 -1.283 0.000 1.406 154 I HN -0.174 nan 8.210 nan 0.000 0.481 155 V N 1.576 121.353 119.914 -0.228 0.000 3.426 155 V HA 0.382 4.503 4.120 0.002 0.000 0.271 155 V C 0.664 176.764 176.094 0.010 0.000 1.530 155 V CA -0.128 62.121 62.300 -0.084 0.000 1.021 155 V CB 0.217 31.992 31.823 -0.080 0.000 0.824 155 V HN 0.488 nan 8.190 nan 0.000 0.432 156 N N 2.950 121.655 118.700 0.008 0.000 2.498 156 N HA 0.339 5.080 4.740 0.002 0.000 0.287 156 N C -0.727 174.858 175.510 0.124 0.000 1.097 156 N CA -0.281 52.815 53.050 0.076 0.000 0.973 156 N CB 0.868 39.397 38.487 0.070 0.000 1.153 156 N HN 0.328 nan 8.380 nan 0.000 0.472 157 N N 1.116 119.926 118.700 0.183 0.000 2.454 157 N HA -0.002 4.739 4.740 0.002 0.000 0.254 157 N C 0.305 175.979 175.510 0.272 0.000 1.228 157 N CA -0.111 53.059 53.050 0.201 0.000 0.900 157 N CB 0.566 39.140 38.487 0.145 0.000 1.089 157 N HN 0.487 nan 8.380 nan 0.000 0.449 158 L N 1.145 122.486 121.223 0.197 0.000 2.747 158 L HA 0.009 4.350 4.340 0.002 0.000 0.286 158 L C 0.891 178.012 176.870 0.418 0.000 1.216 158 L CA 0.589 55.535 54.840 0.176 0.000 0.930 158 L CB -0.463 41.617 42.059 0.034 0.000 1.216 158 L HN 0.717 nan 8.230 nan 0.000 0.486 159 G N 2.411 111.388 108.800 0.295 0.000 2.731 159 G HA2 0.221 4.182 3.960 0.002 0.000 0.309 159 G HA3 0.221 4.182 3.960 0.002 0.000 0.309 159 G C 0.484 175.364 174.900 -0.034 0.000 1.273 159 G CA 0.137 45.374 45.100 0.229 0.000 0.798 159 G HN 0.660 nan 8.290 nan 0.000 0.509 160 C N 0.630 119.790 119.300 -0.232 0.000 2.393 160 C HA 0.113 4.574 4.460 0.002 0.000 0.276 160 C C 3.376 178.230 174.990 -0.226 0.000 1.215 160 C CA 1.825 60.688 59.018 -0.259 0.000 1.743 160 C CB -1.381 26.044 27.740 -0.526 0.000 2.044 160 C HN 0.834 nan 8.230 nan 0.000 0.464 161 A N 0.438 123.135 122.820 -0.206 0.000 2.172 161 A HA -0.125 4.196 4.320 0.002 0.000 0.216 161 A C 1.698 179.176 177.584 -0.177 0.000 1.154 161 A CA 1.516 53.433 52.037 -0.200 0.000 0.701 161 A CB -0.477 18.449 19.000 -0.123 0.000 0.789 161 A HN 0.610 nan 8.150 nan 0.000 0.465 162 D N -0.722 119.596 120.400 -0.137 0.000 2.178 162 D HA -0.083 4.558 4.640 0.002 0.000 0.202 162 D C 1.464 177.647 176.300 -0.195 0.000 0.974 162 D CA 1.437 55.351 54.000 -0.143 0.000 0.841 162 D CB -0.048 40.698 40.800 -0.089 0.000 0.953 162 D HN 0.503 nan 8.370 nan 0.000 0.478 163 C N -0.617 118.545 119.300 -0.230 0.000 3.188 163 C HA 0.190 4.651 4.460 0.002 0.000 0.315 163 C C 0.609 175.307 174.990 -0.488 0.000 1.285 163 C CA -0.407 58.403 59.018 -0.347 0.000 1.729 163 C CB 0.023 27.535 27.740 -0.379 0.000 2.257 163 C HN 0.236 nan 8.230 nan 0.000 0.645 164 H N 1.329 120.226 119.070 -0.288 0.000 2.538 164 H HA 0.250 4.807 4.556 0.002 0.000 0.353 164 H C -0.753 174.290 175.328 -0.475 0.000 1.109 164 H CA -0.204 55.592 56.048 -0.420 0.000 1.192 164 H CB 0.997 30.315 29.762 -0.740 0.000 1.555 164 H HN 0.018 nan 8.280 nan 0.000 0.518 165 N N 1.875 120.425 118.700 -0.250 0.000 2.549 165 N HA -0.053 4.688 4.740 0.002 0.000 0.267 165 N C 0.980 176.257 175.510 -0.387 0.000 1.182 165 N CA 0.028 52.931 53.050 -0.246 0.000 1.019 165 N CB 0.302 38.720 38.487 -0.115 0.000 1.380 165 N HN 0.655 nan 8.380 nan 0.000 0.505 166 T N -0.683 113.559 114.554 -0.521 0.000 3.035 166 T HA 0.004 4.355 4.350 0.002 0.000 0.268 166 T C 1.545 176.199 174.700 -0.077 0.000 1.109 166 T CA 0.729 62.456 62.100 -0.623 0.000 1.119 166 T CB -0.034 68.500 68.868 -0.556 0.000 0.900 166 T HN 0.307 nan 8.240 nan 0.000 0.503 167 A N 1.353 124.139 122.820 -0.057 0.000 2.119 167 A HA 0.320 4.641 4.320 0.002 0.000 0.216 167 A C 1.593 179.201 177.584 0.040 0.000 1.152 167 A CA 0.398 52.446 52.037 0.018 0.000 0.708 167 A CB -0.538 18.455 19.000 -0.012 0.000 0.805 167 A HN 0.528 nan 8.150 nan 0.000 0.460 168 S N 0.438 116.157 115.700 0.032 0.000 2.537 168 S HA 0.231 4.702 4.470 0.002 0.000 0.286 168 S C -1.297 173.370 174.600 0.111 0.000 1.299 168 S CA -0.986 57.251 58.200 0.062 0.000 1.067 168 S CB 0.702 63.938 63.200 0.060 0.000 0.864 168 S HN 0.166 nan 8.310 nan 0.000 0.494 169 P HA -0.077 nan 4.420 nan 0.000 0.219 169 P C 0.942 178.296 177.300 0.090 0.000 1.146 169 P CA 0.906 64.053 63.100 0.078 0.000 0.808 169 P CB 0.109 31.837 31.700 0.047 0.000 0.779 170 E N -1.659 118.600 120.200 0.098 0.000 2.285 170 E HA -0.095 4.256 4.350 0.002 0.000 0.194 170 E C 1.746 178.423 176.600 0.129 0.000 0.997 170 E CA 0.486 56.942 56.400 0.093 0.000 0.845 170 E CB -0.814 28.933 29.700 0.079 0.000 0.782 170 E HN 0.376 nan 8.360 nan 0.000 0.491 171 F N 1.849 121.807 119.950 0.013 0.000 2.113 171 F HA -0.146 4.382 4.527 0.002 0.000 0.297 171 F C 2.295 178.161 175.800 0.110 0.000 1.103 171 F CA 1.419 59.411 58.000 -0.014 0.000 1.248 171 F CB 0.001 38.951 39.000 -0.083 0.000 0.999 171 F HN 0.014 nan 8.300 nan 0.000 0.475 172 A N 0.190 123.081 122.820 0.119 0.000 2.019 172 A HA -0.211 4.110 4.320 0.002 0.000 0.219 172 A C 2.023 179.578 177.584 -0.047 0.000 1.164 172 A CA 1.670 53.726 52.037 0.031 0.000 0.644 172 A CB -0.660 18.375 19.000 0.058 0.000 0.805 172 A HN 0.484 nan 8.150 nan 0.000 0.449 173 K N -1.450 118.942 120.400 -0.013 0.000 2.555 173 K HA 0.172 4.493 4.320 0.002 0.000 0.193 173 K C 1.071 177.650 176.600 -0.035 0.000 1.032 173 K CA 0.492 56.763 56.287 -0.025 0.000 1.004 173 K CB -0.115 32.385 32.500 -0.000 0.000 0.804 173 K HN 0.681 nan 8.250 nan 0.000 0.496 174 G N 1.300 110.067 108.800 -0.056 0.000 2.159 174 G HA2 -0.182 3.779 3.960 0.002 0.000 0.227 174 G HA3 -0.182 3.779 3.960 0.002 0.000 0.227 174 G C -0.341 174.521 174.900 -0.064 0.000 0.986 174 G CA -0.386 44.671 45.100 -0.072 0.000 0.651 174 G HN 0.013 nan 8.290 nan 0.000 0.523 175 K N 0.672 121.058 120.400 -0.023 0.000 2.174 175 K HA 0.432 4.753 4.320 0.002 0.000 0.275 175 K C -1.049 175.618 176.600 0.111 0.000 1.015 175 K CA -2.191 54.121 56.287 0.042 0.000 0.933 175 K CB 1.714 34.251 32.500 0.062 0.000 1.025 175 K HN 0.097 nan 8.250 nan 0.000 0.463 176 P HA -0.135 nan 4.420 nan 0.000 0.217 176 P C -0.598 176.945 177.300 0.405 0.000 1.151 176 P CA 0.752 64.041 63.100 0.315 0.000 0.828 176 P CB 0.250 32.126 31.700 0.294 0.000 0.788 177 E N -0.639 119.697 120.200 0.227 0.000 2.228 177 E HA -0.182 4.169 4.350 0.002 0.000 0.213 177 E C -0.022 176.661 176.600 0.137 0.000 1.282 177 E CA 0.402 56.896 56.400 0.157 0.000 0.707 177 E CB -2.254 27.527 29.700 0.135 0.000 1.150 177 E HN 0.454 nan 8.360 nan 0.000 0.362 178 L N -0.055 121.250 121.223 0.137 0.000 2.543 178 L HA 0.057 4.398 4.340 0.002 0.000 0.285 178 L C 1.126 178.083 176.870 0.145 0.000 1.236 178 L CA 1.142 56.029 54.840 0.078 0.000 0.871 178 L CB 0.289 42.427 42.059 0.132 0.000 1.121 178 L HN 0.129 nan 8.230 nan 0.000 0.501 179 T N 3.131 117.645 114.554 -0.067 0.000 2.868 179 T HA 0.482 4.833 4.350 0.002 0.000 0.306 179 T C -0.801 173.532 174.700 -0.611 0.000 1.224 179 T CA -0.675 61.262 62.100 -0.273 0.000 1.012 179 T CB 1.093 69.844 68.868 -0.195 0.000 1.221 179 T HN 0.340 nan 8.240 nan 0.000 0.499 180 L N 3.671 124.353 121.223 -0.903 0.000 2.261 180 L HA 0.322 4.663 4.340 0.002 0.000 0.289 180 L C 1.572 178.171 176.870 -0.451 0.000 1.059 180 L CA -0.488 53.937 54.840 -0.691 0.000 0.816 180 L CB 1.332 42.936 42.059 -0.758 0.000 1.191 180 L HN 0.859 nan 8.230 nan 0.000 0.431 181 S N 1.838 117.314 115.700 -0.373 0.000 2.562 181 S HA 0.111 4.582 4.470 0.002 0.000 0.221 181 S C 0.787 175.171 174.600 -0.360 0.000 0.975 181 S CA -0.142 57.869 58.200 -0.316 0.000 0.918 181 S CB 0.032 63.073 63.200 -0.265 0.000 0.772 181 S HN 0.482 nan 8.310 nan 0.000 0.531 182 R N 1.812 122.036 120.500 -0.460 0.000 2.288 182 R HA 0.386 4.727 4.340 0.002 0.000 0.326 182 R C -2.475 173.397 176.300 -0.712 0.000 0.959 182 R CA -2.455 53.224 56.100 -0.703 0.000 0.834 182 R CB 0.660 30.363 30.300 -0.996 0.000 1.157 182 R HN 0.123 nan 8.270 nan 0.000 0.470 183 P HA -0.146 nan 4.420 nan 0.000 0.218 183 P C 0.964 178.073 177.300 -0.317 0.000 1.149 183 P CA 1.216 64.128 63.100 -0.314 0.000 0.817 183 P CB -0.072 31.542 31.700 -0.144 0.000 0.785 184 Y N -0.856 119.335 120.300 -0.181 0.000 2.274 184 Y HA 0.019 4.570 4.550 0.002 0.000 0.290 184 Y C 2.296 177.794 175.900 -0.669 0.000 1.145 184 Y CA 0.712 58.608 58.100 -0.339 0.000 1.203 184 Y CB -1.910 36.389 38.460 -0.267 0.000 0.984 184 Y HN -0.135 nan 8.280 nan 0.000 0.533 185 A N 1.460 123.821 122.820 -0.766 0.000 1.897 185 A HA 0.041 4.362 4.320 0.002 0.000 0.215 185 A C 2.523 179.888 177.584 -0.365 0.000 1.181 185 A CA 1.696 53.362 52.037 -0.618 0.000 0.620 185 A CB -1.351 17.450 19.000 -0.330 0.000 0.821 185 A HN 0.598 nan 8.150 nan 0.000 0.443 186 A N 0.043 122.664 122.820 -0.331 0.000 1.883 186 A HA -0.209 4.112 4.320 0.002 0.000 0.217 186 A C 2.251 179.764 177.584 -0.118 0.000 1.186 186 A CA 1.661 53.582 52.037 -0.192 0.000 0.624 186 A CB -0.524 18.358 19.000 -0.196 0.000 0.822 186 A HN 0.549 nan 8.150 nan 0.000 0.444 187 R N -0.680 119.725 120.500 -0.159 0.000 2.091 187 R HA -0.125 4.216 4.340 0.002 0.000 0.238 187 R C 2.516 178.768 176.300 -0.080 0.000 1.136 187 R CA 1.306 57.343 56.100 -0.104 0.000 0.959 187 R CB -0.510 29.724 30.300 -0.111 0.000 0.856 187 R HN 0.534 nan 8.270 nan 0.000 0.437 188 A N 1.049 123.753 122.820 -0.195 0.000 1.877 188 A HA -0.152 4.169 4.320 0.002 0.000 0.216 188 A C 2.158 179.892 177.584 0.250 0.000 1.186 188 A CA 1.265 53.256 52.037 -0.077 0.000 0.620 188 A CB -0.295 18.403 19.000 -0.504 0.000 0.822 188 A HN 0.106 nan 8.150 nan 0.000 0.443 189 M N -0.357 119.357 119.600 0.189 0.000 2.159 189 M HA -0.151 4.330 4.480 0.002 0.000 0.263 189 M C 1.864 178.286 176.300 0.203 0.000 1.063 189 M CA 1.528 56.986 55.300 0.264 0.000 1.110 189 M CB -1.567 31.154 32.600 0.203 0.000 1.374 189 M HN 0.537 nan 8.290 nan 0.000 0.411 190 E N 0.353 120.632 120.200 0.130 0.000 2.077 190 E HA -0.134 4.217 4.350 0.002 0.000 0.193 190 E C 2.081 178.751 176.600 0.116 0.000 0.989 190 E CA 1.357 57.819 56.400 0.104 0.000 0.800 190 E CB -0.152 29.586 29.700 0.063 0.000 0.746 190 E HN 0.528 nan 8.360 nan 0.000 0.452 191 A N 1.416 124.318 122.820 0.136 0.000 1.972 191 A HA -0.154 4.167 4.320 0.002 0.000 0.219 191 A C 2.103 179.787 177.584 0.168 0.000 1.169 191 A CA 1.235 53.360 52.037 0.147 0.000 0.635 191 A CB -0.753 18.343 19.000 0.161 0.000 0.810 191 A HN 0.421 nan 8.150 nan 0.000 0.446 192 I N -4.562 116.136 120.570 0.213 0.000 3.855 192 I HA 0.505 4.676 4.170 0.002 0.000 0.327 192 I C 1.051 177.243 176.117 0.126 0.000 1.359 192 I CA 0.369 61.767 61.300 0.163 0.000 1.142 192 I CB -0.373 37.726 38.000 0.166 0.000 1.041 192 I HN 0.279 nan 8.210 nan 0.000 0.403 193 G N 2.272 111.143 108.800 0.118 0.000 2.176 193 G HA2 -0.297 3.664 3.960 0.002 0.000 0.252 193 G HA3 -0.297 3.664 3.960 0.002 0.000 0.252 193 G C 0.131 175.091 174.900 0.100 0.000 1.024 193 G CA 0.183 45.338 45.100 0.092 0.000 0.755 193 G HN 0.623 nan 8.290 nan 0.000 0.507 194 K N 0.903 121.383 120.400 0.134 0.000 3.022 194 K HA 0.283 4.604 4.320 0.002 0.000 0.178 194 K C -2.564 174.123 176.600 0.145 0.000 1.089 194 K CA -1.662 54.709 56.287 0.141 0.000 0.916 194 K CB 1.817 34.430 32.500 0.188 0.000 1.159 194 K HN 0.187 nan 8.250 nan 0.000 0.592 195 P HA -0.119 nan 4.420 nan 0.000 0.262 195 P C 0.363 177.745 177.300 0.137 0.000 1.182 195 P CA 0.088 63.261 63.100 0.121 0.000 0.761 195 P CB 0.468 32.218 31.700 0.082 0.000 0.795 196 F N 4.448 124.410 119.950 0.020 0.000 2.095 196 F HA -0.232 4.296 4.527 0.002 0.000 0.298 196 F C 2.128 177.930 175.800 0.002 0.000 1.104 196 F CA 1.979 59.985 58.000 0.010 0.000 1.232 196 F CB -0.160 38.829 39.000 -0.019 0.000 0.987 196 F HN 0.361 nan 8.300 nan 0.000 0.475 197 E N 0.663 120.945 120.200 0.136 0.000 2.338 197 E HA -0.196 4.155 4.350 0.002 0.000 0.197 197 E C 1.422 177.993 176.600 -0.049 0.000 1.007 197 E CA 1.162 57.581 56.400 0.032 0.000 0.849 197 E CB -0.586 29.169 29.700 0.092 0.000 0.774 197 E HN 0.490 nan 8.360 nan 0.000 0.506 198 K N 0.447 120.826 120.400 -0.036 0.000 2.367 198 K HA 0.281 4.602 4.320 0.002 0.000 0.194 198 K C 0.704 177.266 176.600 -0.063 0.000 1.027 198 K CA 0.297 56.563 56.287 -0.035 0.000 1.075 198 K CB 0.763 33.265 32.500 0.003 0.000 0.845 198 K HN 0.098 nan 8.250 nan 0.000 0.529 199 A N 1.426 124.171 122.820 -0.125 0.000 2.351 199 A HA 0.484 4.805 4.320 0.002 0.000 0.257 199 A C 0.560 178.053 177.584 -0.152 0.000 1.087 199 A CA -0.241 51.724 52.037 -0.120 0.000 0.798 199 A CB 0.324 19.233 19.000 -0.150 0.000 1.033 199 A HN 0.241 nan 8.150 nan 0.000 0.488 200 G N -0.374 108.382 108.800 -0.074 0.000 2.636 200 G HA2 0.305 4.266 3.960 0.002 0.000 0.246 200 G HA3 0.305 4.266 3.960 0.002 0.000 0.246 200 G C 0.927 175.737 174.900 -0.150 0.000 1.216 200 G CA 0.157 45.216 45.100 -0.069 0.000 0.854 200 G HN 1.021 nan 8.290 nan 0.000 0.572 201 R N 0.312 120.667 120.500 -0.240 0.000 2.134 201 R HA -0.197 4.144 4.340 0.002 0.000 0.248 201 R C 1.922 177.964 176.300 -0.431 0.000 1.143 201 R CA 2.184 58.023 56.100 -0.434 0.000 0.957 201 R CB -0.385 29.489 30.300 -0.710 0.000 0.867 201 R HN 0.542 nan 8.270 nan 0.000 0.441 202 F N 0.863 120.812 119.950 -0.001 0.000 2.293 202 F HA -0.030 4.498 4.527 0.002 0.000 0.297 202 F C 2.145 177.983 175.800 0.063 0.000 1.089 202 F CA 0.887 58.905 58.000 0.030 0.000 1.377 202 F CB -0.347 38.677 39.000 0.040 0.000 1.051 202 F HN 0.049 nan 8.300 nan 0.000 0.511 203 D N 0.154 120.666 120.400 0.188 0.000 2.117 203 D HA -0.170 4.471 4.640 0.002 0.000 0.197 203 D C 2.167 178.543 176.300 0.126 0.000 0.987 203 D CA 1.179 55.290 54.000 0.185 0.000 0.829 203 D CB -0.450 40.432 40.800 0.138 0.000 0.961 203 D HN 0.360 nan 8.370 nan 0.000 0.460 204 Q N 0.142 119.919 119.800 -0.038 0.000 2.124 204 Q HA -0.160 4.181 4.340 0.002 0.000 0.202 204 Q C 2.233 178.303 176.000 0.116 0.000 0.977 204 Q CA 0.894 56.647 55.803 -0.083 0.000 0.850 204 Q CB -0.076 28.400 28.738 -0.437 0.000 0.901 204 Q HN 0.456 nan 8.270 nan 0.000 0.429 205 Q N 0.002 119.829 119.800 0.045 0.000 2.045 205 Q HA -0.186 4.155 4.340 0.002 0.000 0.206 205 Q C 2.262 178.278 176.000 0.027 0.000 0.991 205 Q CA 1.838 57.665 55.803 0.039 0.000 0.851 205 Q CB -0.123 28.645 28.738 0.049 0.000 0.911 205 Q HN 0.238 nan 8.270 nan 0.000 0.418 206 S N 0.423 116.129 115.700 0.009 0.000 2.383 206 S HA -0.090 4.381 4.470 0.002 0.000 0.227 206 S C 1.919 176.610 174.600 0.151 0.000 1.026 206 S CA 1.038 59.183 58.200 -0.092 0.000 0.981 206 S CB -0.129 62.798 63.200 -0.456 0.000 0.818 206 S HN 0.304 nan 8.310 nan 0.000 0.472 207 M N 1.232 120.979 119.600 0.244 0.000 2.149 207 M HA -0.111 4.370 4.480 0.002 0.000 0.261 207 M C 2.398 178.749 176.300 0.085 0.000 1.064 207 M CA 1.325 56.725 55.300 0.166 0.000 1.102 207 M CB -0.890 31.906 32.600 0.327 0.000 1.369 207 M HN 0.406 nan 8.290 nan 0.000 0.408 208 V N -1.616 118.357 119.914 0.098 0.000 2.343 208 V HA -0.244 3.877 4.120 0.002 0.000 0.247 208 V C 2.092 178.188 176.094 0.003 0.000 1.051 208 V CA 2.002 64.295 62.300 -0.013 0.000 1.036 208 V CB -1.391 30.397 31.823 -0.058 0.000 0.654 208 V HN 0.579 nan 8.190 nan 0.000 0.451 209 C N 1.778 121.097 119.300 0.032 0.000 2.425 209 C HA 0.126 4.587 4.460 0.002 0.000 0.277 209 C C 2.824 177.912 174.990 0.163 0.000 1.280 209 C CA 0.700 59.768 59.018 0.083 0.000 1.744 209 C CB -2.051 25.676 27.740 -0.021 0.000 1.989 209 C HN 0.723 nan 8.230 nan 0.000 0.491 210 G N -0.285 108.592 108.800 0.128 0.000 2.990 210 G HA2 -0.061 3.900 3.960 0.002 0.000 0.206 210 G HA3 -0.061 3.900 3.960 0.002 0.000 0.206 210 G C 1.469 176.447 174.900 0.132 0.000 1.169 210 G CA 0.010 45.170 45.100 0.100 0.000 0.819 210 G HN 0.707 nan 8.290 nan 0.000 0.517 211 Q N -1.005 118.865 119.800 0.116 0.000 2.230 211 Q HA -0.019 4.322 4.340 0.002 0.000 0.202 211 Q C 1.975 178.135 176.000 0.266 0.000 0.963 211 Q CA 1.127 57.034 55.803 0.173 0.000 0.866 211 Q CB 0.083 28.819 28.738 -0.003 0.000 0.931 211 Q HN 0.588 nan 8.270 nan 0.000 0.452 212 C N -1.930 117.446 119.300 0.127 0.000 2.878 212 C HA 0.136 4.597 4.460 0.002 0.000 0.490 212 C C 0.960 175.904 174.990 -0.077 0.000 1.339 212 C CA -0.440 58.588 59.018 0.016 0.000 2.353 212 C CB -0.052 27.634 27.740 -0.089 0.000 3.174 212 C HN 0.410 nan 8.230 nan 0.000 0.569 213 H N 2.087 121.191 119.070 0.057 0.000 2.799 213 H HA 0.419 4.976 4.556 0.002 0.000 0.225 213 H C -0.139 175.332 175.328 0.239 0.000 1.904 213 H CA 0.757 56.872 56.048 0.111 0.000 1.344 213 H CB -0.215 29.601 29.762 0.090 0.000 1.744 213 H HN 0.433 nan 8.280 nan 0.000 0.542 214 V N -0.693 119.412 119.914 0.319 0.000 3.188 214 V HA 0.372 4.493 4.120 0.002 0.000 0.305 214 V C -0.345 175.885 176.094 0.226 0.000 1.232 214 V CA -1.381 61.055 62.300 0.226 0.000 1.043 214 V CB 2.709 34.348 31.823 -0.307 0.000 1.068 214 V HN 0.254 nan 8.190 nan 0.000 0.439 215 E N 1.918 122.246 120.200 0.214 0.000 2.313 215 E HA 0.588 4.939 4.350 0.002 0.000 0.276 215 E C -0.941 175.736 176.600 0.128 0.000 1.031 215 E CA 0.047 56.538 56.400 0.152 0.000 0.857 215 E CB 0.918 30.782 29.700 0.274 0.000 1.040 215 E HN 1.039 nan 8.360 nan 0.000 0.408 216 Y N 2.015 122.361 120.300 0.077 0.000 2.644 216 Y HA 0.692 5.243 4.550 0.002 0.000 0.338 216 Y C -1.482 174.575 175.900 0.262 0.000 1.119 216 Y CA -1.467 56.723 58.100 0.150 0.000 1.060 216 Y CB 0.784 39.301 38.460 0.095 0.000 1.294 216 Y HN 0.544 nan 8.280 nan 0.000 0.472 217 Y N -0.920 119.433 120.300 0.089 0.000 2.669 217 Y HA 0.809 5.360 4.550 0.002 0.000 0.335 217 Y C -2.202 173.801 175.900 0.171 0.000 1.116 217 Y CA -3.082 54.959 58.100 -0.098 0.000 1.081 217 Y CB 0.927 39.221 38.460 -0.277 0.000 1.297 217 Y HN 0.470 nan 8.280 nan 0.000 0.484 218 F N 1.718 121.678 119.950 0.017 0.000 2.404 218 F HA 0.388 4.916 4.527 0.002 0.000 0.354 218 F C -0.290 175.350 175.800 -0.267 0.000 1.122 218 F CA -1.246 56.671 58.000 -0.139 0.000 1.080 218 F CB 1.083 40.123 39.000 0.068 0.000 1.131 218 F HN 0.560 nan 8.300 nan 0.000 0.471 219 D N 1.810 122.047 120.400 -0.272 0.000 2.256 219 D HA 0.562 5.203 4.640 0.002 0.000 0.240 219 D C 0.303 176.547 176.300 -0.093 0.000 1.062 219 D CA 0.538 54.382 54.000 -0.260 0.000 0.832 219 D CB 1.382 41.922 40.800 -0.434 0.000 1.135 219 D HN 0.864 nan 8.370 nan 0.000 0.484 220 G N 3.700 112.520 108.800 0.033 0.000 2.757 220 G HA2 -0.238 3.723 3.960 0.002 0.000 0.638 220 G HA3 -0.238 3.723 3.960 0.002 0.000 0.638 220 G C 0.747 175.672 174.900 0.042 0.000 1.344 220 G CA 0.090 45.211 45.100 0.035 0.000 0.855 220 G HN 0.637 nan 8.290 nan 0.000 0.537 221 K N -0.452 119.971 120.400 0.039 0.000 2.032 221 K HA -0.069 4.252 4.320 0.002 0.000 0.209 221 K C 1.757 178.361 176.600 0.008 0.000 1.048 221 K CA 2.181 58.490 56.287 0.038 0.000 0.927 221 K CB -0.291 32.236 32.500 0.045 0.000 0.712 221 K HN 0.299 nan 8.250 nan 0.000 0.441 222 N N 0.674 119.371 118.700 -0.007 0.000 2.521 222 N HA 0.025 4.766 4.740 0.002 0.000 0.188 222 N C -0.890 174.535 175.510 -0.141 0.000 1.146 222 N CA 0.263 53.293 53.050 -0.033 0.000 0.893 222 N CB 0.001 38.512 38.487 0.039 0.000 0.975 222 N HN 0.257 nan 8.380 nan 0.000 0.451 223 K N -0.761 119.539 120.400 -0.168 0.000 3.653 223 K HA -0.201 4.120 4.320 0.002 0.000 0.275 223 K C -0.655 175.556 176.600 -0.650 0.000 0.962 223 K CA 0.358 56.467 56.287 -0.296 0.000 0.773 223 K CB -1.696 30.612 32.500 -0.321 0.000 1.463 223 K HN 0.244 nan 8.250 nan 0.000 0.450 224 A N 0.727 123.117 122.820 -0.717 0.000 2.354 224 A HA 0.432 4.753 4.320 0.002 0.000 0.269 224 A C 0.626 177.638 177.584 -0.953 0.000 1.109 224 A CA -0.597 50.584 52.037 -1.427 0.000 0.800 224 A CB 0.730 19.181 19.000 -0.915 0.000 1.045 224 A HN 0.213 nan 8.150 nan 0.000 0.489 225 V N 2.661 121.915 119.914 -1.100 0.000 2.529 225 V HA 0.197 4.318 4.120 0.002 0.000 0.292 225 V C 0.534 176.352 176.094 -0.461 0.000 1.028 225 V CA 0.546 62.538 62.300 -0.513 0.000 1.074 225 V CB 0.274 31.629 31.823 -0.779 0.000 0.958 225 V HN 0.884 nan 8.190 nan 0.000 0.481 226 K N 5.100 125.336 120.400 -0.272 0.000 2.464 226 K HA 0.524 4.845 4.320 0.002 0.000 0.253 226 K C -1.263 175.418 176.600 0.135 0.000 0.933 226 K CA -0.642 55.502 56.287 -0.237 0.000 0.801 226 K CB 1.655 33.891 32.500 -0.441 0.000 1.271 226 K HN 0.522 nan 8.250 nan 0.000 0.430 227 F N 4.241 124.054 119.950 -0.228 0.000 2.411 227 F HA 0.282 4.810 4.527 0.002 0.000 0.350 227 F C -1.404 174.209 175.800 -0.312 0.000 1.114 227 F CA -2.367 55.379 58.000 -0.424 0.000 1.135 227 F CB 1.377 39.626 39.000 -1.251 0.000 1.120 227 F HN 0.307 nan 8.300 nan 0.000 0.495 228 P HA 0.003 nan 4.420 nan 0.000 0.218 228 P C -0.255 176.921 177.300 -0.207 0.000 1.793 228 P CA 0.068 62.960 63.100 -0.347 0.000 0.941 228 P CB -0.296 31.111 31.700 -0.489 0.000 1.919 229 W N 0.026 121.163 121.300 -0.271 0.000 3.127 229 W HA 0.144 4.805 4.660 0.002 0.000 0.344 229 W C 1.120 177.554 176.519 -0.141 0.000 1.151 229 W CA -0.358 56.920 57.345 -0.112 0.000 1.765 229 W CB -0.463 29.045 29.460 0.081 0.000 1.085 229 W HN 0.109 nan 8.180 nan 0.000 0.596 230 D N 0.334 120.689 120.400 -0.075 0.000 2.149 230 D HA -0.151 4.490 4.640 0.002 0.000 0.198 230 D C 0.822 177.152 176.300 0.050 0.000 0.990 230 D CA 1.577 55.582 54.000 0.008 0.000 0.839 230 D CB -0.090 40.730 40.800 0.034 0.000 0.948 230 D HN 0.123 nan 8.370 nan 0.000 0.460 231 D N -0.392 120.023 120.400 0.026 0.000 2.388 231 D HA 0.357 4.998 4.640 0.002 0.000 0.221 231 D C 1.049 177.370 176.300 0.036 0.000 1.133 231 D CA 0.263 54.297 54.000 0.058 0.000 0.831 231 D CB 0.777 41.635 40.800 0.096 0.000 0.962 231 D HN 0.190 nan 8.370 nan 0.000 0.502 232 G N 0.607 109.423 108.800 0.026 0.000 2.541 232 G HA2 -0.183 3.778 3.960 0.002 0.000 0.686 232 G HA3 -0.183 3.778 3.960 0.002 0.000 0.686 232 G C 0.200 175.065 174.900 -0.059 0.000 1.286 232 G CA -0.532 44.558 45.100 -0.016 0.000 0.894 232 G HN 0.078 nan 8.290 nan 0.000 0.575 233 M N 0.026 119.534 119.600 -0.153 0.000 2.371 233 M HA 0.179 4.660 4.480 0.002 0.000 0.246 233 M C 1.032 177.292 176.300 -0.067 0.000 1.103 233 M CA 0.280 55.441 55.300 -0.232 0.000 1.010 233 M CB 0.174 32.475 32.600 -0.498 0.000 1.457 233 M HN 0.377 nan 8.290 nan 0.000 0.486 234 K N 0.456 120.842 120.400 -0.023 0.000 2.202 234 K HA 0.093 4.414 4.320 0.002 0.000 0.264 234 K C 1.102 177.762 176.600 0.099 0.000 1.010 234 K CA -0.362 55.936 56.287 0.017 0.000 0.940 234 K CB 1.749 34.252 32.500 0.005 0.000 0.983 234 K HN -0.149 nan 8.250 nan 0.000 0.475 235 V N 2.251 122.225 119.914 0.100 0.000 2.317 235 V HA -0.321 3.800 4.120 0.002 0.000 0.251 235 V C 1.484 177.758 176.094 0.300 0.000 1.065 235 V CA 2.167 64.581 62.300 0.190 0.000 1.049 235 V CB -0.284 31.560 31.823 0.034 0.000 0.651 235 V HN 0.754 nan 8.190 nan 0.000 0.450 236 E N 0.325 120.623 120.200 0.163 0.000 2.072 236 E HA -0.132 4.219 4.350 0.002 0.000 0.190 236 E C 2.074 178.743 176.600 0.114 0.000 0.982 236 E CA 1.423 57.898 56.400 0.125 0.000 0.803 236 E CB -0.384 29.353 29.700 0.062 0.000 0.755 236 E HN 0.647 nan 8.360 nan 0.000 0.453 237 N N 0.426 119.185 118.700 0.099 0.000 2.036 237 N HA -0.197 4.544 4.740 0.002 0.000 0.195 237 N C 1.783 177.356 175.510 0.105 0.000 1.037 237 N CA 1.537 54.638 53.050 0.084 0.000 0.855 237 N CB -0.314 38.206 38.487 0.055 0.000 1.033 237 N HN 0.236 nan 8.380 nan 0.000 0.423 238 M N 0.623 120.320 119.600 0.161 0.000 2.175 238 M HA -0.088 4.393 4.480 0.002 0.000 0.264 238 M C 2.151 178.464 176.300 0.022 0.000 1.063 238 M CA 1.089 56.457 55.300 0.112 0.000 1.119 238 M CB -0.221 32.591 32.600 0.353 0.000 1.377 238 M HN 0.206 nan 8.290 nan 0.000 0.415 239 E N 0.478 120.766 120.200 0.147 0.000 2.051 239 E HA -0.255 4.096 4.350 0.002 0.000 0.192 239 E C 2.198 178.783 176.600 -0.024 0.000 0.991 239 E CA 1.162 57.540 56.400 -0.036 0.000 0.799 239 E CB -0.032 29.744 29.700 0.127 0.000 0.748 239 E HN 0.383 nan 8.360 nan 0.000 0.449 240 Q N -0.065 119.744 119.800 0.016 0.000 2.124 240 Q HA -0.219 4.122 4.340 0.002 0.000 0.202 240 Q C 1.976 177.980 176.000 0.007 0.000 0.977 240 Q CA 1.536 57.344 55.803 0.008 0.000 0.850 240 Q CB -0.442 28.310 28.738 0.023 0.000 0.901 240 Q HN 0.473 nan 8.270 nan 0.000 0.429 241 Y N 0.314 120.542 120.300 -0.121 0.000 2.097 241 Y HA -0.305 4.246 4.550 0.002 0.000 0.282 241 Y C 1.808 177.588 175.900 -0.199 0.000 1.152 241 Y CA 2.192 60.178 58.100 -0.190 0.000 1.136 241 Y CB -0.611 37.672 38.460 -0.295 0.000 0.975 241 Y HN 0.121 nan 8.280 nan 0.000 0.498 242 Y N 0.419 120.599 120.300 -0.199 0.000 2.314 242 Y HA -0.155 4.396 4.550 0.002 0.000 0.293 242 Y C 2.268 178.032 175.900 -0.226 0.000 1.129 242 Y CA 1.379 59.294 58.100 -0.308 0.000 1.201 242 Y CB -0.685 37.580 38.460 -0.326 0.000 0.999 242 Y HN 0.201 nan 8.280 nan 0.000 0.541 243 D N 0.055 120.450 120.400 -0.008 0.000 2.117 243 D HA -0.162 4.479 4.640 0.002 0.000 0.198 243 D C 2.090 178.358 176.300 -0.053 0.000 0.982 243 D CA 1.479 55.473 54.000 -0.011 0.000 0.828 243 D CB -0.300 40.523 40.800 0.040 0.000 0.967 243 D HN 0.458 nan 8.370 nan 0.000 0.464 244 K N 1.301 121.644 120.400 -0.096 0.000 2.147 244 K HA -0.110 4.211 4.320 0.002 0.000 0.205 244 K C 1.907 178.429 176.600 -0.130 0.000 1.049 244 K CA 1.212 57.436 56.287 -0.104 0.000 0.936 244 K CB -0.402 32.036 32.500 -0.103 0.000 0.722 244 K HN 0.341 nan 8.250 nan 0.000 0.446 245 I N -3.111 117.339 120.570 -0.198 0.000 3.875 245 I HA 0.400 4.571 4.170 0.002 0.000 0.329 245 I C 0.425 176.524 176.117 -0.031 0.000 1.295 245 I CA -0.026 61.188 61.300 -0.143 0.000 1.129 245 I CB 0.400 38.250 38.000 -0.250 0.000 1.008 245 I HN 0.132 nan 8.210 nan 0.000 0.413 246 A N 1.198 123.999 122.820 -0.032 0.000 2.745 246 A HA -0.289 4.032 4.320 0.002 0.000 0.296 246 A C 0.162 177.744 177.584 -0.004 0.000 1.500 246 A CA 0.850 52.872 52.037 -0.025 0.000 0.766 246 A CB -2.806 16.177 19.000 -0.029 0.000 1.030 246 A HN 0.697 nan 8.150 nan 0.000 0.489 247 F N 0.812 120.684 119.950 -0.130 0.000 2.394 247 F HA 0.640 5.168 4.527 0.002 0.000 0.340 247 F C 0.474 176.138 175.800 -0.226 0.000 1.105 247 F CA 0.258 58.171 58.000 -0.145 0.000 1.124 247 F CB 1.386 40.297 39.000 -0.149 0.000 1.145 247 F HN 0.204 nan 8.300 nan 0.000 0.505 248 S N 4.847 119.824 115.700 -1.206 0.000 2.549 248 S HA 0.227 4.698 4.470 0.002 0.000 0.280 248 S C 0.016 173.871 174.600 -1.242 0.000 1.109 248 S CA -0.758 56.815 58.200 -1.045 0.000 0.905 248 S CB 1.860 64.714 63.200 -0.577 0.000 1.081 248 S HN 0.700 nan 8.310 nan 0.000 0.477 249 D N 0.519 120.495 120.400 -0.706 0.000 2.183 249 D HA 0.111 4.752 4.640 0.002 0.000 0.205 249 D C 0.260 176.579 176.300 0.033 0.000 0.962 249 D CA 1.029 54.881 54.000 -0.246 0.000 0.849 249 D CB 0.401 41.151 40.800 -0.083 0.000 0.978 249 D HN 0.692 nan 8.370 nan 0.000 0.488 250 W N -0.727 120.328 121.300 -0.408 0.000 2.982 250 W HA 0.330 4.991 4.660 0.002 0.000 0.344 250 W C -1.825 174.567 176.519 -0.213 0.000 1.215 250 W CA -0.793 56.413 57.345 -0.233 0.000 1.182 250 W CB 0.423 29.799 29.460 -0.141 0.000 1.437 250 W HN -0.484 nan 8.180 nan 0.000 0.570 251 T N 2.797 117.179 114.554 -0.286 0.000 2.744 251 T HA 0.186 4.537 4.350 0.002 0.000 0.291 251 T C -0.397 174.059 174.700 -0.405 0.000 0.957 251 T CA -0.353 61.496 62.100 -0.418 0.000 1.002 251 T CB 0.483 69.247 68.868 -0.173 0.000 0.919 251 T HN 0.493 nan 8.240 nan 0.000 0.468 252 N N 2.005 120.352 118.700 -0.589 0.000 2.447 252 N HA -0.008 4.733 4.740 0.002 0.000 0.263 252 N C 1.481 176.940 175.510 -0.084 0.000 1.226 252 N CA -0.042 52.864 53.050 -0.241 0.000 0.906 252 N CB 0.609 38.911 38.487 -0.307 0.000 1.060 252 N HN 0.551 nan 8.380 nan 0.000 0.468 253 S N 3.186 118.902 115.700 0.027 0.000 2.522 253 S HA -0.049 4.422 4.470 0.002 0.000 0.227 253 S C 1.436 176.007 174.600 -0.049 0.000 0.986 253 S CA 0.403 58.607 58.200 0.007 0.000 0.929 253 S CB -0.198 63.034 63.200 0.054 0.000 0.769 253 S HN 0.588 nan 8.310 nan 0.000 0.529 254 L N 1.681 122.834 121.223 -0.117 0.000 2.168 254 L HA 0.120 4.461 4.340 0.002 0.000 0.203 254 L C 2.723 179.534 176.870 -0.098 0.000 1.078 254 L CA 1.159 55.902 54.840 -0.161 0.000 0.780 254 L CB -0.442 41.393 42.059 -0.374 0.000 0.939 254 L HN 0.500 nan 8.230 nan 0.000 0.451 255 S N -2.425 113.242 115.700 -0.055 0.000 2.524 255 S HA 0.073 4.544 4.470 0.002 0.000 0.215 255 S C 0.734 175.301 174.600 -0.056 0.000 0.986 255 S CA -0.392 57.799 58.200 -0.015 0.000 0.911 255 S CB 0.237 63.495 63.200 0.098 0.000 0.805 255 S HN 0.197 nan 8.310 nan 0.000 0.501 256 K N 1.333 121.686 120.400 -0.079 0.000 3.020 256 K HA -0.116 4.205 4.320 0.002 0.000 0.266 256 K C -0.577 175.934 176.600 -0.149 0.000 1.067 256 K CA 0.989 57.213 56.287 -0.105 0.000 0.780 256 K CB -3.134 29.320 32.500 -0.077 0.000 1.220 256 K HN 0.582 nan 8.250 nan 0.000 0.483 257 T N 3.003 117.452 114.554 -0.175 0.000 2.851 257 T HA 0.264 4.615 4.350 0.002 0.000 0.298 257 T C -2.326 172.164 174.700 -0.350 0.000 0.977 257 T CA -1.133 60.832 62.100 -0.225 0.000 1.126 257 T CB 1.133 69.889 68.868 -0.187 0.000 0.916 257 T HN -0.046 nan 8.240 nan 0.000 0.529 258 P HA 0.191 nan 4.420 nan 0.000 0.274 258 P C -0.311 176.700 177.300 -0.482 0.000 1.291 258 P CA -0.202 62.658 63.100 -0.399 0.000 0.815 258 P CB 0.255 31.772 31.700 -0.304 0.000 0.897 259 M N 3.180 122.348 119.600 -0.721 0.000 2.494 259 M HA 0.448 4.929 4.480 0.002 0.000 0.300 259 M C 0.156 176.130 176.300 -0.544 0.000 1.189 259 M CA -0.734 54.114 55.300 -0.753 0.000 0.982 259 M CB 0.567 32.227 32.600 -1.566 0.000 1.534 259 M HN 0.143 nan 8.290 nan 0.000 0.488 260 L N 1.202 122.262 121.223 -0.272 0.000 2.362 260 L HA 0.489 4.830 4.340 0.002 0.000 0.275 260 L C -0.377 176.610 176.870 0.196 0.000 0.998 260 L CA -0.866 53.880 54.840 -0.155 0.000 0.820 260 L CB 1.836 43.694 42.059 -0.336 0.000 1.270 260 L HN 0.545 nan 8.230 nan 0.000 0.415 261 K N 2.561 123.030 120.400 0.114 0.000 2.211 261 K HA 0.713 5.034 4.320 0.002 0.000 0.275 261 K C -0.587 176.047 176.600 0.057 0.000 1.024 261 K CA -0.143 56.152 56.287 0.013 0.000 0.887 261 K CB 1.608 33.903 32.500 -0.342 0.000 1.084 261 K HN 0.617 nan 8.250 nan 0.000 0.463 262 A N 3.816 126.626 122.820 -0.018 0.000 2.295 262 A HA 0.579 4.900 4.320 0.002 0.000 0.318 262 A C -1.022 176.351 177.584 -0.352 0.000 1.134 262 A CA -0.505 51.452 52.037 -0.132 0.000 0.827 262 A CB 0.552 19.321 19.000 -0.385 0.000 1.136 262 A HN 0.770 nan 8.150 nan 0.000 0.493 263 E N 0.523 120.511 120.200 -0.354 0.000 2.263 263 E HA 0.429 4.780 4.350 0.002 0.000 0.268 263 E C -1.210 175.077 176.600 -0.521 0.000 0.884 263 E CA -0.598 55.456 56.400 -0.578 0.000 0.766 263 E CB 0.924 30.161 29.700 -0.773 0.000 1.196 263 E HN 0.836 nan 8.360 nan 0.000 0.416 264 H N 0.633 119.752 119.070 0.081 0.000 1.694 264 H HA -0.152 4.405 4.556 0.002 0.000 0.323 264 H C -2.149 173.287 175.328 0.180 0.000 0.802 264 H CA -0.091 56.046 56.048 0.149 0.000 1.074 264 H CB -1.126 28.773 29.762 0.228 0.000 1.518 264 H HN 0.269 nan 8.280 nan 0.000 0.270 265 P HA 0.080 nan 4.420 nan 0.000 0.212 265 P C 0.104 177.575 177.300 0.286 0.000 1.816 265 P CA -0.238 63.014 63.100 0.252 0.000 0.944 265 P CB 0.636 32.426 31.700 0.149 0.000 1.896 266 E N -0.155 120.252 120.200 0.345 0.000 2.047 266 E HA -0.197 4.154 4.350 0.002 0.000 0.191 266 E C 1.580 178.335 176.600 0.259 0.000 0.987 266 E CA 1.419 57.988 56.400 0.282 0.000 0.799 266 E CB -0.869 28.963 29.700 0.220 0.000 0.752 266 E HN 0.315 nan 8.360 nan 0.000 0.449 267 Y N 1.466 121.907 120.300 0.235 0.000 2.165 267 Y HA -0.275 4.276 4.550 0.002 0.000 0.286 267 Y C 1.828 177.890 175.900 0.270 0.000 1.155 267 Y CA 2.010 60.278 58.100 0.281 0.000 1.164 267 Y CB 0.067 38.739 38.460 0.354 0.000 0.978 267 Y HN 0.022 nan 8.280 nan 0.000 0.513 268 E N -1.010 119.342 120.200 0.253 0.000 2.047 268 E HA -0.154 4.197 4.350 0.002 0.000 0.191 268 E C 2.318 178.919 176.600 0.001 0.000 0.987 268 E CA 2.147 58.566 56.400 0.032 0.000 0.799 268 E CB -0.574 29.162 29.700 0.060 0.000 0.752 268 E HN 0.612 nan 8.360 nan 0.000 0.449 269 T N -1.656 112.949 114.554 0.085 0.000 2.857 269 T HA -0.182 4.169 4.350 0.002 0.000 0.266 269 T C 1.739 176.482 174.700 0.072 0.000 1.048 269 T CA 0.834 62.977 62.100 0.072 0.000 1.139 269 T CB -0.701 68.241 68.868 0.124 0.000 0.874 269 T HN 0.421 nan 8.240 nan 0.000 0.455 270 W N 2.603 123.838 121.300 -0.110 0.000 2.338 270 W HA -0.164 4.497 4.660 0.002 0.000 0.304 270 W C 2.019 178.427 176.519 -0.185 0.000 1.212 270 W CA 1.941 59.179 57.345 -0.178 0.000 1.264 270 W CB -0.838 28.429 29.460 -0.322 0.000 1.142 270 W HN 0.186 nan 8.180 nan 0.000 0.512 271 T N 0.899 115.189 114.554 -0.440 0.000 2.720 271 T HA -0.229 4.122 4.350 0.002 0.000 0.268 271 T C 1.895 176.315 174.700 -0.467 0.000 1.037 271 T CA 2.209 63.896 62.100 -0.688 0.000 1.144 271 T CB -0.856 67.743 68.868 -0.448 0.000 0.864 271 T HN 0.303 nan 8.240 nan 0.000 0.444 272 A N 1.031 123.685 122.820 -0.276 0.000 2.067 272 A HA 0.430 4.751 4.320 0.002 0.000 0.217 272 A C 1.502 178.985 177.584 -0.168 0.000 1.156 272 A CA 0.705 52.631 52.037 -0.184 0.000 0.683 272 A CB -0.669 18.268 19.000 -0.105 0.000 0.808 272 A HN 0.497 nan 8.150 nan 0.000 0.455 273 G N -1.276 107.415 108.800 -0.182 0.000 2.562 273 G HA2 0.400 4.361 3.960 0.002 0.000 0.275 273 G HA3 0.400 4.361 3.960 0.002 0.000 0.275 273 G C 0.834 175.630 174.900 -0.174 0.000 1.196 273 G CA -0.458 44.573 45.100 -0.114 0.000 0.908 273 G HN -0.029 nan 8.290 nan 0.000 0.524 274 I N 0.038 120.527 120.570 -0.136 0.000 2.226 274 I HA -0.125 4.046 4.170 0.002 0.000 0.245 274 I C 2.366 178.349 176.117 -0.223 0.000 1.100 274 I CA 1.464 62.651 61.300 -0.188 0.000 1.374 274 I CB -1.084 36.804 38.000 -0.188 0.000 1.057 274 I HN 0.613 nan 8.210 nan 0.000 0.413 275 H N -0.321 118.696 119.070 -0.088 0.000 2.319 275 H HA -0.116 4.441 4.556 0.002 0.000 0.299 275 H C 2.237 177.448 175.328 -0.195 0.000 1.092 275 H CA 1.694 57.708 56.048 -0.057 0.000 1.302 275 H CB -0.593 29.209 29.762 0.067 0.000 1.373 275 H HN 0.387 nan 8.280 nan 0.000 0.497 276 G N 0.649 109.188 108.800 -0.434 0.000 2.440 276 G HA2 -0.269 3.692 3.960 0.002 0.000 0.218 276 G HA3 -0.269 3.692 3.960 0.002 0.000 0.218 276 G C 1.440 175.958 174.900 -0.635 0.000 1.154 276 G CA 0.819 45.233 45.100 -1.144 0.000 0.767 276 G HN 0.332 nan 8.290 nan 0.000 0.552 277 K N 0.296 120.452 120.400 -0.405 0.000 2.209 277 K HA -0.008 4.313 4.320 0.002 0.000 0.204 277 K C 1.423 177.920 176.600 -0.172 0.000 1.048 277 K CA 0.774 56.904 56.287 -0.263 0.000 0.940 277 K CB -0.022 32.357 32.500 -0.201 0.000 0.729 277 K HN 0.200 nan 8.250 nan 0.000 0.451 278 N N 1.941 120.557 118.700 -0.140 0.000 2.276 278 N HA -0.025 4.716 4.740 0.002 0.000 0.212 278 N C -0.570 174.922 175.510 -0.030 0.000 1.127 278 N CA 0.213 53.217 53.050 -0.077 0.000 0.834 278 N CB 0.040 38.486 38.487 -0.067 0.000 1.014 278 N HN 0.339 nan 8.380 nan 0.000 0.491 279 N N -1.512 117.171 118.700 -0.028 0.000 2.708 279 N HA -0.167 4.574 4.740 0.002 0.000 0.249 279 N C -0.916 174.696 175.510 0.169 0.000 1.097 279 N CA 0.109 53.211 53.050 0.086 0.000 0.710 279 N CB -2.013 36.511 38.487 0.061 0.000 1.032 279 N HN -0.121 nan 8.380 nan 0.000 0.551 280 V N 1.764 121.804 119.914 0.210 0.000 2.405 280 V HA 0.201 4.322 4.120 0.002 0.000 0.264 280 V C 1.501 177.837 176.094 0.403 0.000 1.048 280 V CA 0.271 62.710 62.300 0.231 0.000 0.966 280 V CB 0.858 32.832 31.823 0.251 0.000 1.015 280 V HN 0.481 nan 8.190 nan 0.000 0.477 281 T N 1.676 116.371 114.554 0.236 0.000 2.882 281 T HA 0.086 4.437 4.350 0.002 0.000 0.287 281 T C 1.425 176.065 174.700 -0.100 0.000 1.014 281 T CA -0.369 61.796 62.100 0.108 0.000 1.049 281 T CB 0.990 69.928 68.868 0.115 0.000 1.001 281 T HN 0.648 nan 8.240 nan 0.000 0.525 282 C N 1.491 120.555 119.300 -0.394 0.000 2.403 282 C HA -0.076 4.385 4.460 0.002 0.000 0.279 282 C C 2.625 177.577 174.990 -0.063 0.000 1.269 282 C CA -0.004 58.845 59.018 -0.282 0.000 1.774 282 C CB -1.742 25.780 27.740 -0.363 0.000 1.993 282 C HN 0.851 nan 8.230 nan 0.000 0.496 283 I N 1.433 121.971 120.570 -0.054 0.000 2.252 283 I HA -0.122 4.049 4.170 0.002 0.000 0.245 283 I C 2.138 178.249 176.117 -0.009 0.000 1.102 283 I CA 1.427 62.723 61.300 -0.007 0.000 1.385 283 I CB -0.946 37.068 38.000 0.022 0.000 1.064 283 I HN 0.273 nan 8.210 nan 0.000 0.414 284 D N -0.124 120.271 120.400 -0.007 0.000 2.172 284 D HA -0.215 4.426 4.640 0.002 0.000 0.196 284 D C 2.190 178.429 176.300 -0.101 0.000 0.999 284 D CA 1.652 55.629 54.000 -0.039 0.000 0.856 284 D CB -0.111 40.673 40.800 -0.026 0.000 0.934 284 D HN 0.378 nan 8.370 nan 0.000 0.453 285 C N -1.183 118.033 119.300 -0.139 0.000 2.535 285 C HA 0.107 4.568 4.460 0.002 0.000 0.310 285 C C 2.254 177.062 174.990 -0.303 0.000 1.344 285 C CA -0.249 58.607 59.018 -0.271 0.000 1.831 285 C CB -0.460 27.048 27.740 -0.386 0.000 2.284 285 C HN 0.419 nan 8.230 nan 0.000 0.523 286 H N -0.495 118.508 119.070 -0.112 0.000 2.562 286 H HA 0.289 4.846 4.556 0.002 0.000 0.267 286 H C 0.550 175.833 175.328 -0.076 0.000 0.959 286 H CA 0.852 56.843 56.048 -0.095 0.000 1.204 286 H CB 0.268 29.966 29.762 -0.107 0.000 1.430 286 H HN 0.428 nan 8.280 nan 0.000 0.545 287 M N 1.868 121.480 119.600 0.020 0.000 3.053 287 M HA 0.222 4.703 4.480 0.002 0.000 0.293 287 M C -2.716 173.568 176.300 -0.027 0.000 1.470 287 M CA -1.536 53.757 55.300 -0.012 0.000 0.582 287 M CB 2.458 35.027 32.600 -0.052 0.000 1.435 287 M HN -0.152 nan 8.290 nan 0.000 0.451 288 P HA 0.074 nan 4.420 nan 0.000 0.272 288 P C -0.759 176.495 177.300 -0.077 0.000 1.223 288 P CA -0.112 62.951 63.100 -0.061 0.000 0.784 288 P CB 0.705 32.357 31.700 -0.081 0.000 0.923 289 K N 1.701 122.061 120.400 -0.066 0.000 2.402 289 K HA 0.232 4.553 4.320 0.002 0.000 0.285 289 K C 0.354 176.867 176.600 -0.146 0.000 1.054 289 K CA -0.044 56.190 56.287 -0.089 0.000 1.001 289 K CB -0.032 32.451 32.500 -0.030 0.000 0.946 289 K HN 0.374 nan 8.250 nan 0.000 0.473 290 V N 0.146 119.887 119.914 -0.288 0.000 3.126 290 V HA 0.483 4.604 4.120 0.002 0.000 0.314 290 V C -0.517 175.397 176.094 -0.301 0.000 1.138 290 V CA -1.153 60.970 62.300 -0.294 0.000 1.034 290 V CB 2.035 33.674 31.823 -0.307 0.000 1.075 290 V HN 0.622 nan 8.190 nan 0.000 0.442 291 Q N 2.124 121.865 119.800 -0.098 0.000 2.256 291 Q HA 0.406 4.747 4.340 0.002 0.000 0.257 291 Q C -0.004 176.127 176.000 0.218 0.000 0.936 291 Q CA -0.474 55.367 55.803 0.063 0.000 0.903 291 Q CB 1.774 30.545 28.738 0.055 0.000 1.263 291 Q HN 0.980 nan 8.270 nan 0.000 0.440 292 N N 0.186 119.096 118.700 0.350 0.000 2.328 292 N HA 0.205 4.946 4.740 0.002 0.000 0.277 292 N C 0.647 176.243 175.510 0.144 0.000 1.286 292 N CA -0.006 53.211 53.050 0.280 0.000 0.949 292 N CB 0.454 39.039 38.487 0.163 0.000 1.136 292 N HN 0.520 nan 8.380 nan 0.000 0.550 293 A N -0.285 122.594 122.820 0.097 0.000 1.969 293 A HA -0.140 4.181 4.320 0.002 0.000 0.218 293 A C 1.586 179.203 177.584 0.054 0.000 1.169 293 A CA 0.993 53.070 52.037 0.067 0.000 0.635 293 A CB -0.472 18.558 19.000 0.050 0.000 0.810 293 A HN 0.766 nan 8.150 nan 0.000 0.445 294 E N -0.786 119.446 120.200 0.052 0.000 2.489 294 E HA 0.203 4.554 4.350 0.002 0.000 0.193 294 E C 1.169 177.799 176.600 0.050 0.000 1.057 294 E CA 0.607 57.032 56.400 0.042 0.000 0.866 294 E CB -0.608 29.110 29.700 0.030 0.000 0.916 294 E HN 0.823 nan 8.360 nan 0.000 0.500 295 G N 2.158 110.998 108.800 0.067 0.000 2.148 295 G HA2 -0.351 3.610 3.960 0.002 0.000 0.254 295 G HA3 -0.351 3.610 3.960 0.002 0.000 0.254 295 G C 0.307 175.251 174.900 0.074 0.000 0.981 295 G CA 0.523 45.662 45.100 0.065 0.000 0.670 295 G HN 0.307 nan 8.290 nan 0.000 0.528 296 K N 0.496 120.951 120.400 0.092 0.000 2.368 296 K HA 0.450 4.771 4.320 0.002 0.000 0.282 296 K C 0.826 177.524 176.600 0.164 0.000 1.035 296 K CA -0.572 55.779 56.287 0.108 0.000 0.973 296 K CB 0.130 32.689 32.500 0.098 0.000 0.957 296 K HN 0.262 nan 8.250 nan 0.000 0.474 297 L N 5.677 126.975 121.223 0.125 0.000 2.397 297 L HA 0.197 4.538 4.340 0.002 0.000 0.271 297 L C -0.234 176.761 176.870 0.207 0.000 1.148 297 L CA -0.261 54.643 54.840 0.106 0.000 0.825 297 L CB 0.136 42.229 42.059 0.058 0.000 1.117 297 L HN 0.683 nan 8.230 nan 0.000 0.456 298 Y N -0.222 120.118 120.300 0.066 0.000 2.670 298 Y HA 0.480 5.031 4.550 0.002 0.000 0.334 298 Y C -0.707 175.264 175.900 0.118 0.000 1.185 298 Y CA -1.261 56.891 58.100 0.087 0.000 1.053 298 Y CB 1.110 39.618 38.460 0.079 0.000 1.298 298 Y HN 0.284 nan 8.280 nan 0.000 0.459 299 T N 2.532 117.232 114.554 0.243 0.000 2.749 299 T HA 0.118 4.469 4.350 0.002 0.000 0.295 299 T C -0.841 174.050 174.700 0.318 0.000 0.936 299 T CA -0.199 62.008 62.100 0.177 0.000 1.060 299 T CB 0.217 69.225 68.868 0.234 0.000 0.904 299 T HN 0.608 nan 8.240 nan 0.000 0.500 300 D N 1.623 122.061 120.400 0.063 0.000 2.382 300 D HA 0.012 4.653 4.640 0.002 0.000 0.259 300 D C 0.543 176.987 176.300 0.240 0.000 1.224 300 D CA 0.100 54.200 54.000 0.166 0.000 0.894 300 D CB 0.586 41.399 40.800 0.021 0.000 1.127 300 D HN 0.525 nan 8.370 nan 0.000 0.487 301 H N 1.994 121.209 119.070 0.242 0.000 2.551 301 H HA 0.136 4.693 4.556 0.002 0.000 0.271 301 H C 0.388 175.835 175.328 0.200 0.000 0.984 301 H CA 0.059 56.259 56.048 0.254 0.000 1.164 301 H CB 0.309 30.276 29.762 0.341 0.000 1.437 301 H HN 0.233 nan 8.280 nan 0.000 0.550 302 K N 1.858 122.395 120.400 0.227 0.000 2.121 302 K HA 0.079 4.400 4.320 0.002 0.000 0.235 302 K C -0.634 176.006 176.600 0.066 0.000 1.200 302 K CA -0.153 56.203 56.287 0.116 0.000 1.115 302 K CB -0.662 31.898 32.500 0.100 0.000 1.474 302 K HN 0.255 nan 8.250 nan 0.000 0.295 303 I N 2.859 123.447 120.570 0.030 0.000 2.505 303 I HA 0.061 4.232 4.170 0.002 0.000 0.287 303 I C 0.965 177.056 176.117 -0.043 0.000 1.104 303 I CA 0.252 61.541 61.300 -0.018 0.000 1.387 303 I CB 0.809 38.748 38.000 -0.101 0.000 1.404 303 I HN 0.684 nan 8.210 nan 0.000 0.528 304 G N 5.575 114.418 108.800 0.071 0.000 2.793 304 G HA2 0.092 4.053 3.960 0.002 0.000 0.248 304 G HA3 0.092 4.053 3.960 0.002 0.000 0.248 304 G C -1.120 173.884 174.900 0.173 0.000 1.198 304 G CA -0.531 44.619 45.100 0.084 0.000 0.865 304 G HN 0.439 nan 8.290 nan 0.000 0.534 305 N N 1.375 120.148 118.700 0.121 0.000 2.420 305 N HA 0.281 5.022 4.740 0.002 0.000 0.262 305 N C -1.545 173.982 175.510 0.028 0.000 1.144 305 N CA -1.491 51.627 53.050 0.113 0.000 0.952 305 N CB 1.837 40.418 38.487 0.158 0.000 1.081 305 N HN -0.089 nan 8.380 nan 0.000 0.480 306 P HA -0.089 nan 4.420 nan 0.000 0.218 306 P C 0.866 178.076 177.300 -0.149 0.000 1.146 306 P CA 1.174 64.114 63.100 -0.267 0.000 0.813 306 P CB 0.019 31.400 31.700 -0.533 0.000 0.778 307 F N -0.269 119.713 119.950 0.054 0.000 2.365 307 F HA -0.137 4.391 4.527 0.002 0.000 0.300 307 F C 1.724 177.598 175.800 0.122 0.000 1.090 307 F CA 0.794 58.878 58.000 0.140 0.000 1.408 307 F CB -0.508 38.555 39.000 0.104 0.000 1.060 307 F HN -0.088 nan 8.300 nan 0.000 0.534 308 D N -0.510 120.026 120.400 0.227 0.000 2.310 308 D HA -0.141 4.500 4.640 0.002 0.000 0.212 308 D C 0.717 177.098 176.300 0.134 0.000 0.965 308 D CA 1.062 55.155 54.000 0.156 0.000 0.879 308 D CB -0.384 40.483 40.800 0.112 0.000 0.921 308 D HN 0.332 nan 8.370 nan 0.000 0.510 309 N N -0.669 118.103 118.700 0.120 0.000 2.571 309 N HA 0.068 4.809 4.740 0.002 0.000 0.298 309 N C 0.514 176.080 175.510 0.094 0.000 1.671 309 N CA -0.236 52.867 53.050 0.087 0.000 0.900 309 N CB 0.079 38.582 38.487 0.028 0.000 1.365 309 N HN -0.169 nan 8.380 nan 0.000 0.493 310 F N 1.625 121.599 119.950 0.041 0.000 2.115 310 F HA -0.277 4.251 4.527 0.002 0.000 0.300 310 F C 2.239 178.055 175.800 0.027 0.000 1.092 310 F CA 2.140 60.169 58.000 0.048 0.000 1.245 310 F CB -0.005 39.076 39.000 0.136 0.000 0.995 310 F HN 0.248 nan 8.300 nan 0.000 0.481 311 A N -0.814 122.106 122.820 0.167 0.000 1.978 311 A HA -0.251 4.070 4.320 0.002 0.000 0.220 311 A C 1.933 179.483 177.584 -0.056 0.000 1.170 311 A CA 1.951 54.028 52.037 0.067 0.000 0.636 311 A CB -0.636 18.428 19.000 0.107 0.000 0.810 311 A HN 0.541 nan 8.150 nan 0.000 0.448 312 Q N -1.226 118.534 119.800 -0.066 0.000 2.319 312 Q HA 0.096 4.437 4.340 0.002 0.000 0.202 312 Q C 1.622 177.536 176.000 -0.142 0.000 0.896 312 Q CA 1.069 56.818 55.803 -0.089 0.000 0.942 312 Q CB 0.355 29.056 28.738 -0.063 0.000 1.083 312 Q HN 0.882 nan 8.270 nan 0.000 0.510 313 T N -4.531 109.891 114.554 -0.220 0.000 3.066 313 T HA 0.024 4.375 4.350 0.002 0.000 0.176 313 T C 1.848 176.343 174.700 -0.342 0.000 0.826 313 T CA 0.513 62.455 62.100 -0.263 0.000 1.280 313 T CB -0.864 67.839 68.868 -0.276 0.000 2.214 313 T HN 0.182 nan 8.240 nan 0.000 0.399 314 C N 2.842 121.830 119.300 -0.521 0.000 2.401 314 C HA 0.228 4.689 4.460 0.002 0.000 0.276 314 C C 3.348 178.105 174.990 -0.389 0.000 1.233 314 C CA 0.730 59.483 59.018 -0.442 0.000 1.753 314 C CB -1.926 25.478 27.740 -0.560 0.000 2.029 314 C HN 0.817 nan 8.230 nan 0.000 0.478 315 A N 1.350 123.772 122.820 -0.665 0.000 2.178 315 A HA -0.135 4.186 4.320 0.002 0.000 0.218 315 A C 1.790 179.279 177.584 -0.159 0.000 1.157 315 A CA 1.409 53.254 52.037 -0.321 0.000 0.689 315 A CB -0.529 18.332 19.000 -0.231 0.000 0.787 315 A HN 0.666 nan 8.150 nan 0.000 0.465 316 N N -0.715 117.879 118.700 -0.177 0.000 2.381 316 N HA -0.089 4.652 4.740 0.002 0.000 0.182 316 N C 1.048 176.482 175.510 -0.128 0.000 1.025 316 N CA 1.568 54.543 53.050 -0.125 0.000 0.888 316 N CB -0.309 38.105 38.487 -0.121 0.000 0.965 316 N HN 0.587 nan 8.380 nan 0.000 0.438 317 C N -1.757 117.444 119.300 -0.165 0.000 3.919 317 C HA 0.259 4.720 4.460 0.002 0.000 0.422 317 C C 0.265 175.033 174.990 -0.369 0.000 1.533 317 C CA -0.513 58.348 59.018 -0.261 0.000 2.014 317 C CB -0.023 27.523 27.740 -0.324 0.000 2.967 317 C HN 0.291 nan 8.230 nan 0.000 0.692 318 H N 1.188 120.235 119.070 -0.037 0.000 2.492 318 H HA 0.295 4.852 4.556 0.002 0.000 0.345 318 H C 0.827 176.184 175.328 0.048 0.000 1.136 318 H CA 0.583 56.642 56.048 0.018 0.000 1.202 318 H CB 1.754 31.547 29.762 0.052 0.000 1.524 318 H HN 0.267 nan 8.280 nan 0.000 0.506 319 T N -0.308 114.360 114.554 0.190 0.000 3.057 319 T HA 0.026 4.377 4.350 0.002 0.000 0.254 319 T C 0.655 175.461 174.700 0.177 0.000 1.094 319 T CA -0.197 61.991 62.100 0.147 0.000 1.088 319 T CB 0.323 69.247 68.868 0.094 0.000 0.934 319 T HN 0.341 nan 8.240 nan 0.000 0.497 320 Q N 3.159 123.085 119.800 0.211 0.000 2.392 320 Q HA 0.357 4.698 4.340 0.002 0.000 0.262 320 Q C 0.064 176.201 176.000 0.228 0.000 1.003 320 Q CA -0.114 55.794 55.803 0.176 0.000 0.888 320 Q CB 0.401 29.228 28.738 0.147 0.000 1.260 320 Q HN 0.613 nan 8.270 nan 0.000 0.435 321 D N 0.152 120.619 120.400 0.112 0.000 2.398 321 D HA 0.033 4.674 4.640 0.002 0.000 0.247 321 D C 0.581 176.763 176.300 -0.195 0.000 1.227 321 D CA -0.404 53.611 54.000 0.025 0.000 0.980 321 D CB 0.660 41.447 40.800 -0.023 0.000 1.106 321 D HN 0.488 nan 8.370 nan 0.000 0.493 322 K N -0.039 119.973 120.400 -0.647 0.000 2.009 322 K HA -0.218 4.103 4.320 0.002 0.000 0.210 322 K C 2.005 178.319 176.600 -0.476 0.000 1.049 322 K CA 1.653 57.274 56.287 -1.109 0.000 0.929 322 K CB -0.613 31.247 32.500 -1.067 0.000 0.714 322 K HN 0.498 nan 8.250 nan 0.000 0.440 323 A N 0.747 123.380 122.820 -0.312 0.000 1.972 323 A HA -0.113 4.208 4.320 0.002 0.000 0.219 323 A C 2.272 179.764 177.584 -0.153 0.000 1.169 323 A CA 1.904 53.811 52.037 -0.216 0.000 0.635 323 A CB -0.768 18.141 19.000 -0.151 0.000 0.810 323 A HN 0.533 nan 8.150 nan 0.000 0.446 324 A N -0.176 122.581 122.820 -0.104 0.000 1.873 324 A HA -0.017 4.304 4.320 0.002 0.000 0.215 324 A C 2.161 179.739 177.584 -0.011 0.000 1.186 324 A CA 1.475 53.487 52.037 -0.041 0.000 0.616 324 A CB -0.567 18.430 19.000 -0.005 0.000 0.823 324 A HN 0.466 nan 8.150 nan 0.000 0.442 325 L N -0.982 120.262 121.223 0.036 0.000 2.093 325 L HA -0.212 4.129 4.340 0.002 0.000 0.208 325 L C 2.868 179.801 176.870 0.104 0.000 1.085 325 L CA 1.339 56.269 54.840 0.150 0.000 0.755 325 L CB -0.658 41.614 42.059 0.355 0.000 0.904 325 L HN 0.481 nan 8.230 nan 0.000 0.435 326 Q N -0.160 119.543 119.800 -0.160 0.000 2.135 326 Q HA -0.234 4.107 4.340 0.002 0.000 0.204 326 Q C 2.277 178.159 176.000 -0.196 0.000 0.981 326 Q CA 1.313 56.833 55.803 -0.472 0.000 0.856 326 Q CB -0.062 28.270 28.738 -0.677 0.000 0.902 326 Q HN 0.282 nan 8.270 nan 0.000 0.425 327 K N 0.473 120.800 120.400 -0.121 0.000 2.057 327 K HA -0.114 4.207 4.320 0.002 0.000 0.206 327 K C 2.013 178.603 176.600 -0.017 0.000 1.050 327 K CA 0.946 57.192 56.287 -0.068 0.000 0.935 327 K CB -0.127 32.339 32.500 -0.058 0.000 0.715 327 K HN 0.082 nan 8.250 nan 0.000 0.439 328 V N 1.047 120.968 119.914 0.012 0.000 2.287 328 V HA -0.238 3.883 4.120 0.002 0.000 0.248 328 V C 2.506 178.648 176.094 0.079 0.000 1.053 328 V CA 1.567 63.893 62.300 0.044 0.000 1.027 328 V CB -0.366 31.490 31.823 0.054 0.000 0.646 328 V HN 0.057 nan 8.190 nan 0.000 0.447 329 V N 0.201 120.186 119.914 0.118 0.000 2.407 329 V HA -0.230 3.891 4.120 0.002 0.000 0.248 329 V C 2.648 178.846 176.094 0.173 0.000 1.055 329 V CA 1.942 64.363 62.300 0.202 0.000 1.049 329 V CB -1.042 30.974 31.823 0.321 0.000 0.662 329 V HN 0.567 nan 8.190 nan 0.000 0.455 330 A N -0.673 122.183 122.820 0.060 0.000 1.969 330 A HA -0.222 4.099 4.320 0.002 0.000 0.218 330 A C 2.241 179.824 177.584 -0.002 0.000 1.169 330 A CA 1.756 53.794 52.037 0.001 0.000 0.635 330 A CB -0.389 18.584 19.000 -0.044 0.000 0.810 330 A HN 0.610 nan 8.150 nan 0.000 0.445 331 E N -0.473 119.738 120.200 0.017 0.000 2.047 331 E HA -0.212 4.139 4.350 0.002 0.000 0.191 331 E C 2.222 178.842 176.600 0.032 0.000 0.987 331 E CA 1.100 57.511 56.400 0.017 0.000 0.799 331 E CB -0.021 29.692 29.700 0.020 0.000 0.752 331 E HN 0.428 nan 8.360 nan 0.000 0.449 332 R N 0.768 121.308 120.500 0.067 0.000 2.105 332 R HA -0.096 4.245 4.340 0.002 0.000 0.239 332 R C 2.236 178.586 176.300 0.083 0.000 1.135 332 R CA 1.351 57.507 56.100 0.093 0.000 0.967 332 R CB -0.251 30.132 30.300 0.138 0.000 0.861 332 R HN 0.063 nan 8.270 nan 0.000 0.442 333 K N 0.011 120.424 120.400 0.023 0.000 2.063 333 K HA -0.260 4.061 4.320 0.002 0.000 0.208 333 K C 2.048 178.598 176.600 -0.084 0.000 1.048 333 K CA 1.761 57.936 56.287 -0.185 0.000 0.928 333 K CB 0.044 32.262 32.500 -0.471 0.000 0.713 333 K HN 0.009 nan 8.250 nan 0.000 0.442 334 Q N 0.381 120.156 119.800 -0.041 0.000 2.083 334 Q HA -0.044 4.297 4.340 0.002 0.000 0.198 334 Q C 1.910 177.913 176.000 0.005 0.000 0.969 334 Q CA 1.932 57.724 55.803 -0.018 0.000 0.838 334 Q CB -0.202 28.528 28.738 -0.013 0.000 0.900 334 Q HN 0.181 nan 8.270 nan 0.000 0.436 335 S N -0.037 115.673 115.700 0.016 0.000 2.359 335 S HA -0.121 4.350 4.470 0.002 0.000 0.224 335 S C 1.855 176.476 174.600 0.035 0.000 1.035 335 S CA 1.434 59.650 58.200 0.026 0.000 1.018 335 S CB -0.352 62.868 63.200 0.033 0.000 0.876 335 S HN 0.420 nan 8.310 nan 0.000 0.448 336 I N 1.950 122.545 120.570 0.041 0.000 2.202 336 I HA -0.194 3.977 4.170 0.002 0.000 0.242 336 I C 2.527 178.675 176.117 0.053 0.000 1.091 336 I CA 0.973 62.304 61.300 0.052 0.000 1.368 336 I CB -0.432 37.609 38.000 0.070 0.000 1.058 336 I HN 0.378 nan 8.210 nan 0.000 0.410 337 N N 0.977 119.698 118.700 0.035 0.000 2.104 337 N HA -0.279 4.462 4.740 0.002 0.000 0.190 337 N C 1.628 177.170 175.510 0.053 0.000 1.024 337 N CA 2.214 55.291 53.050 0.045 0.000 0.853 337 N CB -0.107 38.392 38.487 0.020 0.000 1.008 337 N HN 0.345 nan 8.380 nan 0.000 0.424 338 D N 0.134 120.557 120.400 0.039 0.000 2.092 338 D HA -0.173 4.468 4.640 0.002 0.000 0.193 338 D C 2.151 178.479 176.300 0.046 0.000 0.994 338 D CA 0.901 54.923 54.000 0.036 0.000 0.828 338 D CB -0.144 40.672 40.800 0.027 0.000 0.963 338 D HN 0.196 nan 8.370 nan 0.000 0.450 339 L N 1.001 122.256 121.223 0.053 0.000 2.027 339 L HA -0.071 4.270 4.340 0.002 0.000 0.206 339 L C 2.207 179.132 176.870 0.091 0.000 1.074 339 L CA 1.915 56.792 54.840 0.062 0.000 0.745 339 L CB -0.897 41.197 42.059 0.059 0.000 0.898 339 L HN 0.051 nan 8.230 nan 0.000 0.433 340 K N -0.213 120.260 120.400 0.121 0.000 2.074 340 K HA -0.240 4.081 4.320 0.002 0.000 0.209 340 K C 2.083 178.786 176.600 0.171 0.000 1.048 340 K CA 2.425 58.837 56.287 0.207 0.000 0.926 340 K CB -0.467 32.155 32.500 0.203 0.000 0.713 340 K HN 0.444 nan 8.250 nan 0.000 0.444 341 I N 1.123 121.756 120.570 0.104 0.000 2.286 341 I HA -0.248 3.923 4.170 0.002 0.000 0.248 341 I C 2.317 178.445 176.117 0.018 0.000 1.115 341 I CA 1.343 62.675 61.300 0.053 0.000 1.392 341 I CB -0.098 37.928 38.000 0.044 0.000 1.065 341 I HN 0.201 nan 8.210 nan 0.000 0.418 342 K N 0.182 120.599 120.400 0.030 0.000 2.026 342 K HA -0.144 4.177 4.320 0.002 0.000 0.208 342 K C 2.041 178.639 176.600 -0.002 0.000 1.048 342 K CA 1.407 57.705 56.287 0.018 0.000 0.929 342 K CB -0.271 32.244 32.500 0.026 0.000 0.713 342 K HN 0.123 nan 8.250 nan 0.000 0.439 343 V N 1.813 121.730 119.914 0.006 0.000 2.255 343 V HA -0.274 3.847 4.120 0.002 0.000 0.247 343 V C 1.994 177.968 176.094 -0.200 0.000 1.051 343 V CA 1.898 64.173 62.300 -0.041 0.000 1.018 343 V CB -0.493 31.365 31.823 0.058 0.000 0.641 343 V HN 0.343 nan 8.190 nan 0.000 0.445 344 E N -0.088 119.940 120.200 -0.287 0.000 2.118 344 E HA -0.253 4.098 4.350 0.002 0.000 0.195 344 E C 1.995 178.443 176.600 -0.253 0.000 0.992 344 E CA 1.484 57.619 56.400 -0.443 0.000 0.804 344 E CB -0.233 29.258 29.700 -0.349 0.000 0.741 344 E HN 0.611 nan 8.360 nan 0.000 0.458 345 D N 0.501 120.825 120.400 -0.128 0.000 2.123 345 D HA -0.163 4.478 4.640 0.002 0.000 0.196 345 D C 2.068 178.381 176.300 0.021 0.000 0.992 345 D CA 0.908 54.871 54.000 -0.061 0.000 0.833 345 D CB -0.178 40.629 40.800 0.013 0.000 0.954 345 D HN 0.154 nan 8.370 nan 0.000 0.455 346 Q N 0.192 120.002 119.800 0.017 0.000 2.096 346 Q HA -0.091 4.250 4.340 0.002 0.000 0.204 346 Q C 2.679 178.667 176.000 -0.020 0.000 0.982 346 Q CA 0.658 56.486 55.803 0.041 0.000 0.850 346 Q CB -0.428 28.304 28.738 -0.011 0.000 0.901 346 Q HN 0.392 nan 8.270 nan 0.000 0.422 347 L N -0.079 121.063 121.223 -0.136 0.000 2.093 347 L HA -0.153 4.188 4.340 0.002 0.000 0.208 347 L C 2.497 179.296 176.870 -0.118 0.000 1.085 347 L CA 0.579 55.295 54.840 -0.208 0.000 0.755 347 L CB -0.497 41.364 42.059 -0.330 0.000 0.904 347 L HN 0.019 nan 8.230 nan 0.000 0.435 348 V N -0.692 119.166 119.914 -0.094 0.000 2.255 348 V HA -0.333 3.788 4.120 0.002 0.000 0.247 348 V C 2.555 178.693 176.094 0.074 0.000 1.051 348 V CA 1.775 64.067 62.300 -0.013 0.000 1.018 348 V CB -0.773 30.989 31.823 -0.102 0.000 0.641 348 V HN 0.459 nan 8.190 nan 0.000 0.445 349 H N 0.146 119.263 119.070 0.078 0.000 2.319 349 H HA -0.132 4.425 4.556 0.002 0.000 0.299 349 H C 2.397 177.753 175.328 0.048 0.000 1.092 349 H CA 1.885 57.983 56.048 0.084 0.000 1.302 349 H CB -0.539 29.233 29.762 0.016 0.000 1.373 349 H HN 0.468 nan 8.280 nan 0.000 0.497 350 A N 1.424 124.284 122.820 0.067 0.000 1.883 350 A HA -0.217 4.104 4.320 0.002 0.000 0.217 350 A C 2.145 179.654 177.584 -0.125 0.000 1.186 350 A CA 1.601 53.595 52.037 -0.072 0.000 0.624 350 A CB -0.712 18.177 19.000 -0.185 0.000 0.822 350 A HN 0.467 nan 8.150 nan 0.000 0.444 351 H N -1.866 117.149 119.070 -0.093 0.000 2.352 351 H HA -0.116 4.441 4.556 0.002 0.000 0.299 351 H C 1.920 177.105 175.328 -0.238 0.000 1.097 351 H CA 1.802 57.724 56.048 -0.208 0.000 1.311 351 H CB -0.400 29.165 29.762 -0.327 0.000 1.377 351 H HN 0.583 nan 8.280 nan 0.000 0.504 352 F N 1.199 121.198 119.950 0.081 0.000 2.234 352 F HA -0.045 4.483 4.527 0.002 0.000 0.296 352 F C 2.521 178.340 175.800 0.032 0.000 1.089 352 F CA 0.712 58.740 58.000 0.046 0.000 1.343 352 F CB -0.168 38.849 39.000 0.029 0.000 1.040 352 F HN 0.125 nan 8.300 nan 0.000 0.498 353 E N 0.142 120.456 120.200 0.190 0.000 2.077 353 E HA -0.204 4.147 4.350 0.002 0.000 0.193 353 E C 2.397 179.019 176.600 0.037 0.000 0.989 353 E CA 1.123 57.577 56.400 0.091 0.000 0.800 353 E CB -0.345 29.387 29.700 0.053 0.000 0.746 353 E HN 0.353 nan 8.360 nan 0.000 0.452 354 A N 1.597 124.421 122.820 0.008 0.000 1.902 354 A HA -0.253 4.068 4.320 0.002 0.000 0.217 354 A C 2.067 179.648 177.584 -0.004 0.000 1.181 354 A CA 1.741 53.766 52.037 -0.020 0.000 0.623 354 A CB -0.409 18.561 19.000 -0.049 0.000 0.818 354 A HN 0.103 nan 8.150 nan 0.000 0.443 355 K N -0.254 120.154 120.400 0.014 0.000 2.057 355 K HA -0.083 4.238 4.320 0.002 0.000 0.207 355 K C 2.085 178.713 176.600 0.047 0.000 1.049 355 K CA 1.283 57.585 56.287 0.025 0.000 0.931 355 K CB -0.339 32.188 32.500 0.045 0.000 0.714 355 K HN 0.350 nan 8.250 nan 0.000 0.440 356 A N 0.884 123.744 122.820 0.067 0.000 1.930 356 A HA -0.052 4.269 4.320 0.002 0.000 0.217 356 A C 2.290 179.886 177.584 0.020 0.000 1.175 356 A CA 1.680 53.749 52.037 0.053 0.000 0.627 356 A CB -0.688 18.347 19.000 0.058 0.000 0.815 356 A HN 0.490 nan 8.150 nan 0.000 0.443 357 A N -0.254 122.569 122.820 0.005 0.000 1.898 357 A HA 0.006 4.327 4.320 0.002 0.000 0.216 357 A C 2.145 179.724 177.584 -0.009 0.000 1.181 357 A CA 1.423 53.454 52.037 -0.011 0.000 0.620 357 A CB -0.557 18.429 19.000 -0.022 0.000 0.819 357 A HN 0.453 nan 8.150 nan 0.000 0.442 358 L N -0.455 120.765 121.223 -0.006 0.000 2.056 358 L HA -0.174 4.167 4.340 0.002 0.000 0.207 358 L C 1.896 178.768 176.870 0.002 0.000 1.078 358 L CA 1.327 56.163 54.840 -0.007 0.000 0.749 358 L CB -0.566 41.486 42.059 -0.011 0.000 0.901 358 L HN 0.263 nan 8.230 nan 0.000 0.433 359 D N 0.166 120.573 120.400 0.013 0.000 2.218 359 D HA -0.128 4.513 4.640 0.002 0.000 0.204 359 D C 1.838 178.147 176.300 0.015 0.000 0.976 359 D CA 1.328 55.340 54.000 0.019 0.000 0.853 359 D CB 0.075 40.895 40.800 0.034 0.000 0.939 359 D HN 0.330 nan 8.370 nan 0.000 0.481 360 A N -0.855 121.970 122.820 0.009 0.000 2.345 360 A HA 0.515 4.836 4.320 0.002 0.000 0.225 360 A C 1.565 179.149 177.584 -0.000 0.000 1.243 360 A CA 0.696 52.737 52.037 0.006 0.000 0.875 360 A CB 0.124 19.125 19.000 0.001 0.000 0.929 360 A HN 0.188 nan 8.150 nan 0.000 0.502 361 G N -1.608 107.191 108.800 -0.002 0.000 2.144 361 G HA2 0.146 4.107 3.960 0.002 0.000 0.218 361 G HA3 0.146 4.107 3.960 0.002 0.000 0.218 361 G C 0.437 175.331 174.900 -0.010 0.000 0.988 361 G CA 0.055 45.152 45.100 -0.005 0.000 0.659 361 G HN 1.580 nan 8.290 nan 0.000 0.522 362 A N 0.709 123.521 122.820 -0.014 0.000 2.540 362 A HA 0.579 4.900 4.320 0.002 0.000 0.239 362 A C 1.199 178.771 177.584 -0.020 0.000 1.061 362 A CA 1.493 53.518 52.037 -0.019 0.000 0.758 362 A CB 0.066 19.052 19.000 -0.024 0.000 0.991 362 A HN 1.892 nan 8.150 nan 0.000 0.502 363 T N -0.005 114.536 114.554 -0.022 0.000 2.847 363 T HA 0.344 4.695 4.350 0.002 0.000 0.279 363 T C 0.828 175.510 174.700 -0.029 0.000 0.984 363 T CA 0.080 62.167 62.100 -0.023 0.000 0.988 363 T CB 0.779 69.634 68.868 -0.020 0.000 1.040 363 T HN 0.662 nan 8.240 nan 0.000 0.528 364 E N 0.369 120.551 120.200 -0.030 0.000 2.077 364 E HA -0.112 4.239 4.350 0.002 0.000 0.193 364 E C 2.428 179.004 176.600 -0.040 0.000 0.989 364 E CA 1.140 57.518 56.400 -0.038 0.000 0.800 364 E CB -0.389 29.289 29.700 -0.037 0.000 0.746 364 E HN 0.781 nan 8.360 nan 0.000 0.452 365 A N 1.403 124.203 122.820 -0.033 0.000 1.898 365 A HA -0.225 4.096 4.320 0.002 0.000 0.216 365 A C 1.906 179.470 177.584 -0.034 0.000 1.181 365 A CA 1.355 53.372 52.037 -0.032 0.000 0.620 365 A CB -0.365 18.619 19.000 -0.026 0.000 0.819 365 A HN 0.156 nan 8.150 nan 0.000 0.442 366 E N -0.965 119.216 120.200 -0.032 0.000 2.110 366 E HA -0.165 4.186 4.350 0.002 0.000 0.193 366 E C 1.867 178.444 176.600 -0.040 0.000 0.988 366 E CA 1.265 57.645 56.400 -0.032 0.000 0.804 366 E CB -0.165 29.518 29.700 -0.028 0.000 0.745 366 E HN 0.461 nan 8.360 nan 0.000 0.458 367 M N 0.311 119.885 119.600 -0.045 0.000 2.388 367 M HA -0.027 4.454 4.480 0.002 0.000 0.265 367 M C 2.050 178.310 176.300 -0.066 0.000 1.088 367 M CA 0.921 56.188 55.300 -0.055 0.000 1.134 367 M CB -0.410 32.156 32.600 -0.057 0.000 1.384 367 M HN -0.119 nan 8.290 nan 0.000 0.447 368 K N 1.497 121.859 120.400 -0.063 0.000 2.044 368 K HA -0.130 4.191 4.320 0.002 0.000 0.210 368 K C -1.086 175.467 176.600 -0.078 0.000 1.049 368 K CA 1.838 58.081 56.287 -0.073 0.000 0.927 368 K CB -1.547 30.916 32.500 -0.062 0.000 0.713 368 K HN 0.118 nan 8.250 nan 0.000 0.443 369 P HA -0.077 nan 4.420 nan 0.000 0.217 369 P C 1.165 178.423 177.300 -0.070 0.000 1.150 369 P CA 1.288 64.353 63.100 -0.057 0.000 0.832 369 P CB -0.002 31.674 31.700 -0.039 0.000 0.787 370 I N -0.746 119.780 120.570 -0.074 0.000 2.179 370 I HA -0.278 3.893 4.170 0.002 0.000 0.242 370 I C 2.502 178.548 176.117 -0.118 0.000 1.088 370 I CA 1.607 62.856 61.300 -0.086 0.000 1.357 370 I CB -0.717 37.237 38.000 -0.078 0.000 1.051 370 I HN -0.051 nan 8.210 nan 0.000 0.409 371 Q N 0.363 120.087 119.800 -0.127 0.000 2.124 371 Q HA -0.212 4.129 4.340 0.002 0.000 0.202 371 Q C 1.800 177.674 176.000 -0.210 0.000 0.977 371 Q CA 1.459 57.166 55.803 -0.161 0.000 0.850 371 Q CB -0.079 28.568 28.738 -0.150 0.000 0.901 371 Q HN 0.463 nan 8.270 nan 0.000 0.429 372 D N 0.669 120.944 120.400 -0.209 0.000 2.104 372 D HA -0.155 4.486 4.640 0.002 0.000 0.194 372 D C 1.346 177.416 176.300 -0.384 0.000 0.994 372 D CA 1.170 54.976 54.000 -0.323 0.000 0.830 372 D CB -0.195 40.488 40.800 -0.194 0.000 0.959 372 D HN 0.192 nan 8.370 nan 0.000 0.452 373 D N 0.311 120.608 120.400 -0.172 0.000 2.097 373 D HA -0.068 4.573 4.640 0.002 0.000 0.195 373 D C 2.353 178.598 176.300 -0.091 0.000 0.989 373 D CA 0.361 54.316 54.000 -0.075 0.000 0.827 373 D CB -0.325 40.447 40.800 -0.046 0.000 0.966 373 D HN 0.249 nan 8.370 nan 0.000 0.456 374 I N 0.766 121.247 120.570 -0.148 0.000 2.163 374 I HA -0.275 3.896 4.170 0.002 0.000 0.243 374 I C 2.639 178.685 176.117 -0.119 0.000 1.085 374 I CA 1.010 62.204 61.300 -0.177 0.000 1.347 374 I CB -0.237 37.600 38.000 -0.273 0.000 1.044 374 I HN -0.022 nan 8.210 nan 0.000 0.408 375 R N 0.647 121.043 120.500 -0.173 0.000 2.083 375 R HA -0.215 4.126 4.340 0.002 0.000 0.237 375 R C 2.248 178.569 176.300 0.036 0.000 1.137 375 R CA 2.075 58.086 56.100 -0.149 0.000 0.951 375 R CB -0.475 29.647 30.300 -0.297 0.000 0.851 375 R HN 0.479 nan 8.270 nan 0.000 0.434 376 H N -0.486 118.626 119.070 0.070 0.000 2.363 376 H HA 0.027 4.584 4.556 0.002 0.000 0.301 376 H C 2.186 177.628 175.328 0.190 0.000 1.074 376 H CA 0.880 57.023 56.048 0.159 0.000 1.354 376 H CB -0.001 29.825 29.762 0.106 0.000 1.397 376 H HN 0.442 nan 8.280 nan 0.000 0.516 377 A N 0.992 123.943 122.820 0.219 0.000 1.892 377 A HA -0.316 4.005 4.320 0.002 0.000 0.218 377 A C 2.218 179.926 177.584 0.207 0.000 1.188 377 A CA 2.139 54.269 52.037 0.155 0.000 0.631 377 A CB -0.711 18.317 19.000 0.048 0.000 0.822 377 A HN 0.496 nan 8.150 nan 0.000 0.447 378 Q N -1.558 118.367 119.800 0.208 0.000 2.172 378 Q HA -0.159 4.182 4.340 0.002 0.000 0.200 378 Q C 1.981 178.264 176.000 0.472 0.000 0.964 378 Q CA 1.251 57.260 55.803 0.342 0.000 0.855 378 Q CB -0.304 28.593 28.738 0.265 0.000 0.918 378 Q HN 0.852 nan 8.270 nan 0.000 0.444 379 W N 1.307 122.734 121.300 0.212 0.000 2.318 379 W HA -0.271 4.390 4.660 0.002 0.000 0.313 379 W C 1.545 178.164 176.519 0.167 0.000 1.221 379 W CA 1.659 59.108 57.345 0.172 0.000 1.266 379 W CB -0.061 29.493 29.460 0.157 0.000 1.150 379 W HN 0.154 nan 8.180 nan 0.000 0.496 380 R N -0.841 119.673 120.500 0.024 0.000 2.075 380 R HA -0.199 4.142 4.340 0.002 0.000 0.232 380 R C 2.048 178.290 176.300 -0.096 0.000 1.126 380 R CA 2.197 58.224 56.100 -0.121 0.000 0.963 380 R CB -1.319 29.023 30.300 0.070 0.000 0.858 380 R HN 0.342 nan 8.270 nan 0.000 0.435 381 W N 2.257 123.500 121.300 -0.095 0.000 2.333 381 W HA -0.230 4.431 4.660 0.002 0.000 0.316 381 W C 1.692 178.153 176.519 -0.096 0.000 1.215 381 W CA 1.740 59.043 57.345 -0.069 0.000 1.278 381 W CB -0.465 28.980 29.460 -0.024 0.000 1.154 381 W HN -0.003 nan 8.180 nan 0.000 0.486 382 D N 0.333 120.466 120.400 -0.446 0.000 2.097 382 D HA -0.209 4.432 4.640 0.002 0.000 0.195 382 D C 2.159 178.067 176.300 -0.653 0.000 0.989 382 D CA 1.733 55.246 54.000 -0.811 0.000 0.827 382 D CB -0.578 40.095 40.800 -0.212 0.000 0.966 382 D HN 0.238 nan 8.370 nan 0.000 0.456 383 L N 0.379 121.187 121.223 -0.691 0.000 2.141 383 L HA 0.003 4.344 4.340 0.002 0.000 0.209 383 L C 2.153 178.783 176.870 -0.399 0.000 1.094 383 L CA 1.638 56.097 54.840 -0.635 0.000 0.763 383 L CB -0.587 40.916 42.059 -0.927 0.000 0.908 383 L HN 0.010 nan 8.230 nan 0.000 0.437 384 A N -0.004 122.591 122.820 -0.375 0.000 1.933 384 A HA -0.125 4.196 4.320 0.002 0.000 0.218 384 A C 1.809 179.262 177.584 -0.219 0.000 1.175 384 A CA 2.056 53.953 52.037 -0.234 0.000 0.628 384 A CB -0.698 18.202 19.000 -0.167 0.000 0.814 384 A HN 0.573 nan 8.150 nan 0.000 0.444 385 I N -4.353 116.002 120.570 -0.358 0.000 4.154 385 I HA 0.534 4.705 4.170 0.002 0.000 0.334 385 I C 1.672 177.618 176.117 -0.285 0.000 1.371 385 I CA -0.091 61.042 61.300 -0.279 0.000 1.110 385 I CB -0.470 37.375 38.000 -0.259 0.000 1.085 385 I HN 0.034 nan 8.210 nan 0.000 0.398 386 A N 0.396 123.025 122.820 -0.318 0.000 2.019 386 A HA -0.027 4.294 4.320 0.002 0.000 0.219 386 A C 1.656 179.151 177.584 -0.149 0.000 1.164 386 A CA 1.295 53.194 52.037 -0.231 0.000 0.644 386 A CB -0.665 18.184 19.000 -0.252 0.000 0.805 386 A HN 0.455 nan 8.150 nan 0.000 0.449 387 S N -0.933 114.723 115.700 -0.073 0.000 2.465 387 S HA 0.315 4.786 4.470 0.002 0.000 0.279 387 S C 0.562 175.159 174.600 -0.005 0.000 1.201 387 S CA -0.462 57.770 58.200 0.054 0.000 1.053 387 S CB 0.005 63.303 63.200 0.164 0.000 0.953 387 S HN 0.538 nan 8.310 nan 0.000 0.488 388 H N 3.144 122.337 119.070 0.205 0.000 2.561 388 H HA 0.109 4.666 4.556 0.002 0.000 0.278 388 H C 1.918 177.355 175.328 0.182 0.000 1.014 388 H CA 1.014 57.178 56.048 0.195 0.000 1.211 388 H CB 0.230 30.101 29.762 0.180 0.000 1.365 388 H HN 0.694 nan 8.280 nan 0.000 0.594 389 G N -0.291 108.592 108.800 0.140 0.000 3.189 389 G HA2 -0.047 3.914 3.960 0.002 0.000 0.225 389 G HA3 -0.047 3.914 3.960 0.002 0.000 0.225 389 G C 1.361 175.968 174.900 -0.489 0.000 1.159 389 G CA -0.106 44.825 45.100 -0.282 0.000 0.763 389 G HN 0.283 nan 8.290 nan 0.000 0.549 390 I N 1.718 122.241 120.570 -0.078 0.000 2.264 390 I HA -0.177 3.994 4.170 0.002 0.000 0.248 390 I C 2.545 178.633 176.117 -0.049 0.000 1.111 390 I CA 1.674 62.968 61.300 -0.011 0.000 1.382 390 I CB -0.234 37.800 38.000 0.057 0.000 1.060 390 I HN 0.528 nan 8.210 nan 0.000 0.418 391 H N -2.021 117.043 119.070 -0.010 0.000 2.491 391 H HA -0.065 4.492 4.556 0.002 0.000 0.290 391 H C 1.875 177.217 175.328 0.024 0.000 1.050 391 H CA 1.481 57.539 56.048 0.017 0.000 1.309 391 H CB -0.550 29.229 29.762 0.028 0.000 1.392 391 H HN 0.404 nan 8.280 nan 0.000 0.554 392 M N 0.496 119.738 119.600 -0.596 0.000 2.384 392 M HA 0.082 4.563 4.480 0.002 0.000 0.258 392 M C 1.651 177.919 176.300 -0.053 0.000 1.130 392 M CA 1.630 56.744 55.300 -0.311 0.000 1.187 392 M CB -0.256 32.063 32.600 -0.468 0.000 1.307 392 M HN 0.349 nan 8.290 nan 0.000 0.468 393 H N -0.467 118.595 119.070 -0.013 0.000 2.395 393 H HA 0.353 4.910 4.556 0.002 0.000 0.299 393 H C 0.232 175.611 175.328 0.084 0.000 1.070 393 H CA 0.601 56.705 56.048 0.093 0.000 1.356 393 H CB 0.122 29.961 29.762 0.128 0.000 1.401 393 H HN 0.471 nan 8.280 nan 0.000 0.524 394 A N 0.045 122.955 122.820 0.149 0.000 3.426 394 A HA 0.159 4.480 4.320 0.002 0.000 0.222 394 A C -1.991 175.624 177.584 0.052 0.000 1.090 394 A CA -0.793 51.292 52.037 0.079 0.000 1.026 394 A CB 0.264 19.299 19.000 0.058 0.000 1.342 394 A HN 0.014 nan 8.150 nan 0.000 0.695 395 P HA -0.271 nan 4.420 nan 0.000 0.216 395 P C 1.397 178.722 177.300 0.041 0.000 1.154 395 P CA 2.010 65.147 63.100 0.060 0.000 0.865 395 P CB 0.199 31.942 31.700 0.071 0.000 0.789 396 E N 1.037 121.253 120.200 0.026 0.000 2.077 396 E HA -0.231 4.120 4.350 0.002 0.000 0.193 396 E C 1.972 178.577 176.600 0.008 0.000 0.989 396 E CA 1.500 57.909 56.400 0.014 0.000 0.800 396 E CB -0.868 28.833 29.700 0.002 0.000 0.746 396 E HN 0.141 nan 8.360 nan 0.000 0.452 397 E N 1.166 121.368 120.200 0.003 0.000 2.072 397 E HA -0.067 4.284 4.350 0.002 0.000 0.191 397 E C 2.153 178.751 176.600 -0.003 0.000 0.985 397 E CA 1.840 58.237 56.400 -0.005 0.000 0.801 397 E CB -0.933 28.759 29.700 -0.012 0.000 0.750 397 E HN 0.375 nan 8.360 nan 0.000 0.452 398 G N 0.752 109.557 108.800 0.008 0.000 2.446 398 G HA2 -0.247 3.714 3.960 0.002 0.000 0.217 398 G HA3 -0.247 3.714 3.960 0.002 0.000 0.217 398 G C 1.639 176.545 174.900 0.010 0.000 1.168 398 G CA 1.080 46.182 45.100 0.003 0.000 0.771 398 G HN 0.313 nan 8.290 nan 0.000 0.551 399 L N -0.348 120.888 121.223 0.022 0.000 2.017 399 L HA -0.027 4.314 4.340 0.002 0.000 0.208 399 L C 2.937 179.820 176.870 0.021 0.000 1.073 399 L CA 1.313 56.169 54.840 0.027 0.000 0.745 399 L CB -0.441 41.635 42.059 0.029 0.000 0.894 399 L HN 0.164 nan 8.230 nan 0.000 0.432 400 R N 0.349 120.856 120.500 0.013 0.000 2.094 400 R HA -0.225 4.116 4.340 0.002 0.000 0.239 400 R C 2.361 178.667 176.300 0.011 0.000 1.137 400 R CA 2.030 58.135 56.100 0.010 0.000 0.943 400 R CB -0.256 30.045 30.300 0.003 0.000 0.850 400 R HN 0.275 nan 8.270 nan 0.000 0.433 401 M N 0.449 120.049 119.600 -0.000 0.000 2.080 401 M HA -0.218 4.263 4.480 0.002 0.000 0.260 401 M C 2.347 178.657 176.300 0.017 0.000 1.068 401 M CA 1.712 57.007 55.300 -0.009 0.000 1.109 401 M CB -0.376 32.193 32.600 -0.053 0.000 1.342 401 M HN 0.187 nan 8.290 nan 0.000 0.405 402 L N -0.206 121.035 121.223 0.031 0.000 2.083 402 L HA -0.141 4.200 4.340 0.002 0.000 0.209 402 L C 2.749 179.659 176.870 0.067 0.000 1.083 402 L CA 1.310 56.194 54.840 0.073 0.000 0.752 402 L CB -1.302 40.806 42.059 0.082 0.000 0.899 402 L HN 0.453 nan 8.230 nan 0.000 0.433 403 G N -0.203 108.624 108.800 0.045 0.000 2.446 403 G HA2 -0.327 3.634 3.960 0.002 0.000 0.217 403 G HA3 -0.327 3.634 3.960 0.002 0.000 0.217 403 G C 1.705 176.629 174.900 0.040 0.000 1.168 403 G CA 1.445 46.568 45.100 0.038 0.000 0.771 403 G HN 0.458 nan 8.290 nan 0.000 0.551 404 T N -0.765 113.813 114.554 0.040 0.000 2.867 404 T HA 0.214 4.565 4.350 0.002 0.000 0.268 404 T C 2.535 177.274 174.700 0.065 0.000 1.057 404 T CA 1.709 63.836 62.100 0.045 0.000 1.136 404 T CB -0.321 68.572 68.868 0.041 0.000 0.874 404 T HN 0.362 nan 8.240 nan 0.000 0.466 405 A N 1.521 124.388 122.820 0.079 0.000 1.902 405 A HA 0.060 4.381 4.320 0.002 0.000 0.217 405 A C 2.396 180.025 177.584 0.075 0.000 1.181 405 A CA 1.996 54.096 52.037 0.106 0.000 0.623 405 A CB -0.877 18.218 19.000 0.159 0.000 0.818 405 A HN 0.507 nan 8.150 nan 0.000 0.443 406 M N 0.107 119.742 119.600 0.059 0.000 2.159 406 M HA -0.144 4.338 4.480 0.002 0.000 0.263 406 M C 1.565 177.881 176.300 0.026 0.000 1.063 406 M CA 2.266 57.587 55.300 0.035 0.000 1.110 406 M CB -0.503 32.117 32.600 0.033 0.000 1.374 406 M HN 0.504 nan 8.290 nan 0.000 0.411 407 D N -0.422 119.998 120.400 0.033 0.000 2.117 407 D HA -0.178 4.463 4.640 0.002 0.000 0.197 407 D C 1.742 178.059 176.300 0.029 0.000 0.987 407 D CA 1.342 55.358 54.000 0.027 0.000 0.829 407 D CB 0.096 40.914 40.800 0.030 0.000 0.961 407 D HN 0.181 nan 8.370 nan 0.000 0.460 408 K N 0.011 120.438 120.400 0.046 0.000 2.155 408 K HA 0.094 4.415 4.320 0.002 0.000 0.203 408 K C 2.037 178.647 176.600 0.016 0.000 1.052 408 K CA 0.863 57.180 56.287 0.051 0.000 0.948 408 K CB -0.344 32.217 32.500 0.102 0.000 0.728 408 K HN 0.205 nan 8.250 nan 0.000 0.448 409 A N 1.379 124.202 122.820 0.006 0.000 1.969 409 A HA -0.029 4.292 4.320 0.002 0.000 0.218 409 A C 2.356 179.923 177.584 -0.029 0.000 1.169 409 A CA 1.720 53.740 52.037 -0.029 0.000 0.635 409 A CB -0.394 18.583 19.000 -0.038 0.000 0.810 409 A HN 0.265 nan 8.150 nan 0.000 0.445 410 A N 0.253 123.065 122.820 -0.014 0.000 1.873 410 A HA -0.165 4.156 4.320 0.002 0.000 0.215 410 A C 1.784 179.356 177.584 -0.020 0.000 1.186 410 A CA 1.813 53.840 52.037 -0.017 0.000 0.616 410 A CB -0.557 18.438 19.000 -0.009 0.000 0.823 410 A HN 0.436 nan 8.150 nan 0.000 0.442 411 D N 0.243 120.637 120.400 -0.011 0.000 2.104 411 D HA -0.101 4.540 4.640 0.002 0.000 0.194 411 D C 2.286 178.570 176.300 -0.027 0.000 0.994 411 D CA 1.643 55.636 54.000 -0.013 0.000 0.830 411 D CB -0.583 40.218 40.800 0.001 0.000 0.959 411 D HN 0.404 nan 8.370 nan 0.000 0.452 412 A N 1.187 123.984 122.820 -0.037 0.000 1.873 412 A HA -0.244 4.077 4.320 0.002 0.000 0.218 412 A C 2.207 179.757 177.584 -0.058 0.000 1.193 412 A CA 1.748 53.749 52.037 -0.060 0.000 0.629 412 A CB -0.560 18.386 19.000 -0.089 0.000 0.826 412 A HN 0.153 nan 8.150 nan 0.000 0.447 413 R N -1.323 119.146 120.500 -0.052 0.000 2.115 413 R HA -0.056 4.285 4.340 0.002 0.000 0.230 413 R C 2.278 178.551 176.300 -0.045 0.000 1.111 413 R CA 1.602 57.673 56.100 -0.048 0.000 0.976 413 R CB -0.601 29.671 30.300 -0.046 0.000 0.870 413 R HN 0.569 nan 8.270 nan 0.000 0.445 414 T N 1.133 115.664 114.554 -0.040 0.000 2.737 414 T HA -0.107 4.244 4.350 0.002 0.000 0.265 414 T C 1.657 176.335 174.700 -0.035 0.000 1.038 414 T CA 1.150 63.229 62.100 -0.035 0.000 1.144 414 T CB -0.018 68.833 68.868 -0.028 0.000 0.866 414 T HN 0.241 nan 8.240 nan 0.000 0.434 415 K N 0.682 121.061 120.400 -0.035 0.000 2.063 415 K HA -0.008 4.313 4.320 0.002 0.000 0.208 415 K C 2.277 178.853 176.600 -0.040 0.000 1.048 415 K CA 1.062 57.328 56.287 -0.036 0.000 0.928 415 K CB -0.416 32.062 32.500 -0.037 0.000 0.713 415 K HN 0.266 nan 8.250 nan 0.000 0.442 416 L N 0.463 121.659 121.223 -0.045 0.000 2.046 416 L HA -0.209 4.132 4.340 0.002 0.000 0.208 416 L C 2.551 179.393 176.870 -0.047 0.000 1.077 416 L CA 1.164 55.976 54.840 -0.046 0.000 0.747 416 L CB -0.489 41.542 42.059 -0.046 0.000 0.896 416 L HN 0.217 nan 8.230 nan 0.000 0.432 417 A N -0.062 122.729 122.820 -0.048 0.000 1.902 417 A HA -0.221 4.100 4.320 0.002 0.000 0.217 417 A C 2.381 179.935 177.584 -0.050 0.000 1.181 417 A CA 1.579 53.584 52.037 -0.054 0.000 0.623 417 A CB -0.477 18.492 19.000 -0.051 0.000 0.818 417 A HN 0.322 nan 8.150 nan 0.000 0.443 418 R N -1.255 119.220 120.500 -0.041 0.000 2.073 418 R HA -0.113 4.228 4.340 0.002 0.000 0.234 418 R C 2.163 178.442 176.300 -0.036 0.000 1.134 418 R CA 1.487 57.566 56.100 -0.035 0.000 0.952 418 R CB -0.617 29.665 30.300 -0.029 0.000 0.850 418 R HN 0.504 nan 8.270 nan 0.000 0.433 419 L N 1.220 122.420 121.223 -0.037 0.000 2.046 419 L HA -0.119 4.222 4.340 0.002 0.000 0.208 419 L C 1.997 178.843 176.870 -0.039 0.000 1.077 419 L CA 1.552 56.371 54.840 -0.035 0.000 0.747 419 L CB -0.341 41.696 42.059 -0.036 0.000 0.896 419 L HN 0.114 nan 8.230 nan 0.000 0.432 420 L N -0.499 120.695 121.223 -0.049 0.000 2.083 420 L HA -0.185 4.156 4.340 0.002 0.000 0.209 420 L C 2.618 179.450 176.870 -0.063 0.000 1.083 420 L CA 1.213 56.016 54.840 -0.062 0.000 0.752 420 L CB -0.833 41.173 42.059 -0.088 0.000 0.899 420 L HN 0.393 nan 8.230 nan 0.000 0.433 421 A N -0.311 122.475 122.820 -0.055 0.000 2.014 421 A HA -0.167 4.154 4.320 0.002 0.000 0.218 421 A C 2.376 179.942 177.584 -0.031 0.000 1.163 421 A CA 1.747 53.757 52.037 -0.045 0.000 0.652 421 A CB -0.816 18.160 19.000 -0.039 0.000 0.808 421 A HN 0.509 nan 8.150 nan 0.000 0.449 422 T N -2.886 111.651 114.554 -0.028 0.000 3.072 422 T HA -0.003 4.348 4.350 0.002 0.000 0.266 422 T C 1.158 175.847 174.700 -0.019 0.000 1.127 422 T CA 1.120 63.207 62.100 -0.021 0.000 1.107 422 T CB -0.121 68.735 68.868 -0.020 0.000 0.910 422 T HN 0.235 nan 8.240 nan 0.000 0.513 423 K N 0.938 121.325 120.400 -0.022 0.000 2.397 423 K HA 0.371 4.692 4.320 0.002 0.000 0.202 423 K C 1.455 178.047 176.600 -0.013 0.000 1.022 423 K CA 0.362 56.639 56.287 -0.017 0.000 1.141 423 K CB 0.011 32.500 32.500 -0.019 0.000 0.857 423 K HN 0.537 nan 8.250 nan 0.000 0.514 424 G N 1.778 110.569 108.800 -0.015 0.000 2.143 424 G HA2 -0.256 3.705 3.960 0.002 0.000 0.248 424 G HA3 -0.256 3.705 3.960 0.002 0.000 0.248 424 G C 0.009 174.905 174.900 -0.008 0.000 0.991 424 G CA -0.075 45.022 45.100 -0.006 0.000 0.689 424 G HN 0.331 nan 8.290 nan 0.000 0.522 425 I N 1.336 121.878 120.570 -0.047 0.000 2.355 425 I HA 0.446 4.617 4.170 0.002 0.000 0.288 425 I C 1.252 177.276 176.117 -0.155 0.000 0.999 425 I CA 0.083 61.309 61.300 -0.123 0.000 1.163 425 I CB 1.817 39.696 38.000 -0.201 0.000 1.316 425 I HN 0.202 nan 8.210 nan 0.000 0.454 426 T N 0.505 114.987 114.554 -0.121 0.000 3.043 426 T HA 0.151 4.502 4.350 0.002 0.000 0.272 426 T C 0.537 175.206 174.700 -0.052 0.000 0.990 426 T CA -0.232 61.824 62.100 -0.074 0.000 0.897 426 T CB -0.231 68.630 68.868 -0.011 0.000 1.111 426 T HN 0.580 nan 8.240 nan 0.000 0.529 427 H N 0.302 119.366 119.070 -0.010 0.000 2.495 427 H HA 0.524 5.080 4.556 0.002 0.000 0.350 427 H C -0.257 175.063 175.328 -0.014 0.000 1.202 427 H CA -0.615 55.425 56.048 -0.013 0.000 1.322 427 H CB 1.064 30.820 29.762 -0.010 0.000 1.544 427 H HN 0.321 nan 8.280 nan 0.000 0.565 428 E N 1.252 121.518 120.200 0.110 0.000 2.414 428 E HA 0.033 4.384 4.350 0.002 0.000 0.263 428 E C -0.154 176.527 176.600 0.134 0.000 1.000 428 E CA -0.602 55.830 56.400 0.054 0.000 0.914 428 E CB 0.430 30.147 29.700 0.029 0.000 0.948 428 E HN 0.344 nan 8.360 nan 0.000 0.444 429 I N 5.070 125.680 120.570 0.066 0.000 2.379 429 I HA 0.011 4.182 4.170 0.002 0.000 0.290 429 I C 0.369 176.545 176.117 0.099 0.000 1.063 429 I CA -0.065 61.296 61.300 0.102 0.000 1.351 429 I CB 0.574 38.624 38.000 0.083 0.000 1.410 429 I HN 0.563 nan 8.210 nan 0.000 0.505 430 Q N 5.160 125.005 119.800 0.075 0.000 2.314 430 Q HA 0.348 4.689 4.340 0.002 0.000 0.258 430 Q C -0.167 175.776 176.000 -0.094 0.000 0.954 430 Q CA -0.411 55.397 55.803 0.007 0.000 0.890 430 Q CB 1.839 30.570 28.738 -0.012 0.000 1.210 430 Q HN 0.331 nan 8.270 nan 0.000 0.410 431 I N 3.875 124.346 120.570 -0.165 0.000 2.385 431 I HA 0.291 4.462 4.170 0.002 0.000 0.294 431 I C -1.732 174.148 176.117 -0.395 0.000 0.988 431 I CA -2.472 58.566 61.300 -0.436 0.000 1.265 431 I CB 0.283 38.071 38.000 -0.352 0.000 1.388 431 I HN 0.352 nan 8.210 nan 0.000 0.480 432 P HA 0.055 nan 4.420 nan 0.000 0.270 432 P C -0.449 176.728 177.300 -0.205 0.000 1.223 432 P CA -0.344 62.580 63.100 -0.294 0.000 0.785 432 P CB 0.379 31.918 31.700 -0.268 0.000 0.923 433 D N 1.384 121.715 120.400 -0.115 0.000 2.434 433 D HA 0.004 4.645 4.640 0.002 0.000 0.252 433 D C 0.248 176.514 176.300 -0.056 0.000 1.185 433 D CA 0.203 54.158 54.000 -0.075 0.000 0.886 433 D CB -0.068 40.705 40.800 -0.046 0.000 1.148 433 D HN 0.340 nan 8.370 nan 0.000 0.483 434 I N 0.691 121.230 120.570 -0.051 0.000 3.426 434 I HA 0.165 4.336 4.170 0.002 0.000 0.329 434 I C 1.153 177.262 176.117 -0.014 0.000 1.553 434 I CA -0.538 60.750 61.300 -0.020 0.000 1.019 434 I CB 0.246 38.241 38.000 -0.008 0.000 1.376 434 I HN 0.148 nan 8.210 nan 0.000 0.525 435 S N 0.060 115.751 115.700 -0.016 0.000 2.447 435 S HA -0.020 4.451 4.470 0.002 0.000 0.233 435 S C 1.118 175.719 174.600 0.002 0.000 1.006 435 S CA 1.004 59.199 58.200 -0.009 0.000 0.957 435 S CB -0.843 62.351 63.200 -0.011 0.000 0.773 435 S HN 0.720 nan 8.310 nan 0.000 0.507 436 T N -2.260 112.298 114.554 0.007 0.000 2.916 436 T HA 0.498 4.849 4.350 0.002 0.000 0.292 436 T C 0.421 175.136 174.700 0.025 0.000 1.064 436 T CA -0.961 61.148 62.100 0.015 0.000 1.011 436 T CB 2.104 70.981 68.868 0.014 0.000 1.152 436 T HN 0.022 nan 8.240 nan 0.000 0.510 437 K N 0.476 120.896 120.400 0.034 0.000 2.034 437 K HA -0.243 4.078 4.320 0.002 0.000 0.214 437 K C 1.948 178.573 176.600 0.042 0.000 1.051 437 K CA 2.105 58.420 56.287 0.047 0.000 0.931 437 K CB -0.251 32.282 32.500 0.054 0.000 0.715 437 K HN 0.812 nan 8.250 nan 0.000 0.446 438 E N 0.353 120.572 120.200 0.032 0.000 2.085 438 E HA -0.205 4.146 4.350 0.002 0.000 0.194 438 E C 1.945 178.562 176.600 0.027 0.000 0.994 438 E CA 1.410 57.827 56.400 0.028 0.000 0.801 438 E CB 0.146 29.858 29.700 0.020 0.000 0.743 438 E HN 0.293 nan 8.360 nan 0.000 0.453 439 K N -0.091 120.322 120.400 0.022 0.000 2.025 439 K HA -0.098 4.223 4.320 0.002 0.000 0.207 439 K C 2.133 178.751 176.600 0.030 0.000 1.049 439 K CA 1.011 57.309 56.287 0.019 0.000 0.933 439 K CB -0.117 32.387 32.500 0.008 0.000 0.714 439 K HN 0.061 nan 8.250 nan 0.000 0.438 440 A N 1.462 124.305 122.820 0.037 0.000 1.902 440 A HA -0.246 4.075 4.320 0.002 0.000 0.217 440 A C 2.052 179.676 177.584 0.066 0.000 1.181 440 A CA 1.465 53.537 52.037 0.057 0.000 0.623 440 A CB -0.489 18.542 19.000 0.053 0.000 0.818 440 A HN 0.313 nan 8.150 nan 0.000 0.443 441 Q N -1.289 118.545 119.800 0.057 0.000 2.079 441 Q HA -0.188 4.153 4.340 0.002 0.000 0.200 441 Q C 2.397 178.426 176.000 0.049 0.000 0.974 441 Q CA 1.319 57.155 55.803 0.055 0.000 0.840 441 Q CB -0.177 28.591 28.738 0.050 0.000 0.898 441 Q HN 0.630 nan 8.270 nan 0.000 0.430 442 Q N 0.299 120.125 119.800 0.043 0.000 2.084 442 Q HA -0.124 4.217 4.340 0.002 0.000 0.202 442 Q C 2.037 178.067 176.000 0.050 0.000 0.978 442 Q CA 1.539 57.365 55.803 0.038 0.000 0.844 442 Q CB -0.195 28.561 28.738 0.029 0.000 0.898 442 Q HN 0.378 nan 8.270 nan 0.000 0.426 443 A N 1.058 123.915 122.820 0.062 0.000 2.024 443 A HA -0.159 4.162 4.320 0.002 0.000 0.220 443 A C 1.882 179.538 177.584 0.120 0.000 1.164 443 A CA 1.511 53.602 52.037 0.090 0.000 0.643 443 A CB -0.741 18.321 19.000 0.103 0.000 0.806 443 A HN 0.551 nan 8.150 nan 0.000 0.451 444 I N -5.073 115.555 120.570 0.097 0.000 3.875 444 I HA 0.510 4.681 4.170 0.002 0.000 0.329 444 I C 1.083 177.233 176.117 0.056 0.000 1.295 444 I CA 0.564 61.909 61.300 0.075 0.000 1.129 444 I CB -0.034 37.999 38.000 0.056 0.000 1.008 444 I HN 0.309 nan 8.210 nan 0.000 0.413 445 G N 1.771 110.602 108.800 0.052 0.000 2.131 445 G HA2 -0.205 3.756 3.960 0.002 0.000 0.223 445 G HA3 -0.205 3.756 3.960 0.002 0.000 0.223 445 G C -0.068 174.852 174.900 0.032 0.000 0.990 445 G CA -0.128 44.996 45.100 0.040 0.000 0.671 445 G HN 0.371 nan 8.290 nan 0.000 0.521 446 L N 0.731 121.974 121.223 0.033 0.000 2.349 446 L HA 0.360 4.701 4.340 0.002 0.000 0.275 446 L C 0.590 177.471 176.870 0.019 0.000 1.115 446 L CA -0.818 54.036 54.840 0.024 0.000 0.820 446 L CB 0.974 43.048 42.059 0.026 0.000 1.135 446 L HN 0.133 nan 8.230 nan 0.000 0.445 447 N N 3.898 122.605 118.700 0.013 0.000 2.868 447 N HA 0.096 4.837 4.740 0.002 0.000 0.252 447 N C 0.705 176.220 175.510 0.007 0.000 1.130 447 N CA -0.279 52.778 53.050 0.010 0.000 1.026 447 N CB 0.712 39.204 38.487 0.008 0.000 1.335 447 N HN 0.546 nan 8.380 nan 0.000 0.516 448 M N 0.606 120.212 119.600 0.010 0.000 2.229 448 M HA -0.102 4.379 4.480 0.002 0.000 0.264 448 M C 1.724 178.027 176.300 0.005 0.000 1.063 448 M CA 1.003 56.307 55.300 0.007 0.000 1.114 448 M CB -0.721 31.887 32.600 0.013 0.000 1.387 448 M HN 0.602 nan 8.290 nan 0.000 0.420 449 E N 0.328 120.532 120.200 0.007 0.000 2.038 449 E HA -0.257 4.094 4.350 0.002 0.000 0.195 449 E C 2.116 178.719 176.600 0.006 0.000 1.000 449 E CA 1.525 57.929 56.400 0.007 0.000 0.803 449 E CB -0.074 29.631 29.700 0.008 0.000 0.750 449 E HN 0.553 nan 8.360 nan 0.000 0.448 450 Q N 0.329 120.132 119.800 0.005 0.000 2.050 450 Q HA -0.179 4.162 4.340 0.002 0.000 0.202 450 Q C 2.357 178.357 176.000 -0.001 0.000 0.980 450 Q CA 1.642 57.447 55.803 0.004 0.000 0.840 450 Q CB -0.128 28.612 28.738 0.004 0.000 0.898 450 Q HN 0.416 nan 8.270 nan 0.000 0.424 451 I N 0.788 121.355 120.570 -0.006 0.000 2.163 451 I HA -0.328 3.843 4.170 0.002 0.000 0.243 451 I C 2.400 178.508 176.117 -0.014 0.000 1.085 451 I CA 1.511 62.800 61.300 -0.017 0.000 1.347 451 I CB -0.180 37.805 38.000 -0.024 0.000 1.044 451 I HN 0.156 nan 8.210 nan 0.000 0.408 452 K N 0.641 121.038 120.400 -0.005 0.000 2.057 452 K HA -0.088 4.233 4.320 0.002 0.000 0.206 452 K C 2.287 178.894 176.600 0.012 0.000 1.050 452 K CA 1.336 57.624 56.287 0.002 0.000 0.935 452 K CB -0.257 32.245 32.500 0.004 0.000 0.715 452 K HN 0.307 nan 8.250 nan 0.000 0.439 453 A N 1.944 124.771 122.820 0.012 0.000 1.858 453 A HA -0.234 4.087 4.320 0.002 0.000 0.216 453 A C 1.945 179.545 177.584 0.027 0.000 1.190 453 A CA 1.630 53.678 52.037 0.017 0.000 0.617 453 A CB -0.500 18.508 19.000 0.014 0.000 0.827 453 A HN 0.296 nan 8.150 nan 0.000 0.443 454 E N -0.620 119.593 120.200 0.022 0.000 2.070 454 E HA -0.277 4.074 4.350 0.002 0.000 0.197 454 E C 2.122 178.758 176.600 0.060 0.000 1.004 454 E CA 1.667 58.087 56.400 0.032 0.000 0.805 454 E CB -0.149 29.557 29.700 0.009 0.000 0.744 454 E HN 0.522 nan 8.360 nan 0.000 0.451 455 K N 1.037 121.462 120.400 0.041 0.000 2.057 455 K HA -0.217 4.104 4.320 0.002 0.000 0.207 455 K C 2.163 178.847 176.600 0.139 0.000 1.049 455 K CA 1.394 57.731 56.287 0.083 0.000 0.931 455 K CB -0.147 32.371 32.500 0.030 0.000 0.714 455 K HN -0.101 nan 8.250 nan 0.000 0.440 456 Q N 1.015 120.861 119.800 0.077 0.000 2.096 456 Q HA -0.184 4.157 4.340 0.002 0.000 0.204 456 Q C 1.549 177.582 176.000 0.054 0.000 0.982 456 Q CA 2.333 58.171 55.803 0.058 0.000 0.850 456 Q CB -0.696 28.061 28.738 0.032 0.000 0.901 456 Q HN 0.500 nan 8.270 nan 0.000 0.422 457 D N -1.282 119.154 120.400 0.061 0.000 2.097 457 D HA -0.183 4.458 4.640 0.002 0.000 0.195 457 D C 1.633 177.963 176.300 0.049 0.000 0.989 457 D CA 1.269 55.296 54.000 0.044 0.000 0.827 457 D CB -0.390 40.439 40.800 0.049 0.000 0.966 457 D HN 0.330 nan 8.370 nan 0.000 0.456 458 F N 0.826 120.750 119.950 -0.043 0.000 2.091 458 F HA -0.168 4.361 4.527 0.002 0.000 0.299 458 F C 1.999 177.735 175.800 -0.106 0.000 1.103 458 F CA 1.539 59.495 58.000 -0.074 0.000 1.228 458 F CB -0.398 38.579 39.000 -0.038 0.000 0.984 458 F HN 0.022 nan 8.300 nan 0.000 0.477 459 I N 0.396 120.911 120.570 -0.093 0.000 2.179 459 I HA -0.325 3.846 4.170 0.002 0.000 0.242 459 I C 2.391 178.369 176.117 -0.232 0.000 1.088 459 I CA 1.729 62.911 61.300 -0.196 0.000 1.357 459 I CB -0.495 37.517 38.000 0.020 0.000 1.051 459 I HN 0.122 nan 8.210 nan 0.000 0.409 460 K N -0.198 120.119 120.400 -0.137 0.000 2.103 460 K HA -0.135 4.186 4.320 0.002 0.000 0.204 460 K C 2.151 178.657 176.600 -0.156 0.000 1.052 460 K CA 1.981 58.202 56.287 -0.111 0.000 0.945 460 K CB -0.175 32.291 32.500 -0.057 0.000 0.722 460 K HN 0.499 nan 8.250 nan 0.000 0.443 461 T N -2.335 112.101 114.554 -0.198 0.000 3.021 461 T HA 0.044 4.395 4.350 0.002 0.000 0.245 461 T C 2.017 176.535 174.700 -0.305 0.000 1.028 461 T CA 0.230 62.216 62.100 -0.190 0.000 1.139 461 T CB -0.147 68.653 68.868 -0.113 0.000 0.884 461 T HN -0.118 nan 8.240 nan 0.000 0.457 462 V N 2.008 121.604 119.914 -0.531 0.000 2.407 462 V HA 0.015 4.136 4.120 0.002 0.000 0.245 462 V C 2.728 178.243 176.094 -0.964 0.000 1.041 462 V CA 0.869 62.693 62.300 -0.793 0.000 1.040 462 V CB -0.526 30.631 31.823 -1.110 0.000 0.671 462 V HN 0.392 nan 8.190 nan 0.000 0.455 463 I N 0.463 120.488 120.570 -0.907 0.000 2.163 463 I HA -0.138 4.033 4.170 0.002 0.000 0.243 463 I C 0.126 176.126 176.117 -0.196 0.000 1.085 463 I CA 1.723 62.705 61.300 -0.530 0.000 1.347 463 I CB -2.854 34.968 38.000 -0.296 0.000 1.044 463 I HN 0.327 nan 8.210 nan 0.000 0.408 464 P HA -0.175 nan 4.420 nan 0.000 0.216 464 P C 1.828 179.103 177.300 -0.042 0.000 1.150 464 P CA 1.455 64.509 63.100 -0.076 0.000 0.837 464 P CB -0.072 31.580 31.700 -0.080 0.000 0.786 465 Q N -2.144 117.601 119.800 -0.093 0.000 2.084 465 Q HA -0.173 4.168 4.340 0.002 0.000 0.202 465 Q C 1.973 178.060 176.000 0.145 0.000 0.978 465 Q CA 1.218 57.017 55.803 -0.007 0.000 0.844 465 Q CB -0.430 28.281 28.738 -0.044 0.000 0.898 465 Q HN 0.296 nan 8.270 nan 0.000 0.426 466 W N 1.364 122.627 121.300 -0.061 0.000 2.355 466 W HA -0.123 4.538 4.660 0.002 0.000 0.309 466 W C 1.874 178.358 176.519 -0.059 0.000 1.206 466 W CA 0.908 58.215 57.345 -0.064 0.000 1.284 466 W CB -0.720 28.699 29.460 -0.068 0.000 1.145 466 W HN 0.267 nan 8.180 nan 0.000 0.502 467 E N -0.131 120.193 120.200 0.206 0.000 2.051 467 E HA -0.237 4.114 4.350 0.002 0.000 0.192 467 E C 1.922 178.558 176.600 0.059 0.000 0.991 467 E CA 1.431 57.892 56.400 0.101 0.000 0.799 467 E CB -0.458 29.290 29.700 0.079 0.000 0.748 467 E HN 0.372 nan 8.360 nan 0.000 0.449 468 E N 1.125 121.358 120.200 0.054 0.000 2.070 468 E HA -0.299 4.053 4.350 0.002 0.000 0.197 468 E C 2.233 178.851 176.600 0.029 0.000 1.004 468 E CA 1.413 57.832 56.400 0.033 0.000 0.805 468 E CB 0.016 29.732 29.700 0.025 0.000 0.744 468 E HN 0.206 nan 8.360 nan 0.000 0.451 469 Q N -0.196 119.631 119.800 0.045 0.000 2.079 469 Q HA -0.166 4.175 4.340 0.002 0.000 0.200 469 Q C 2.096 178.091 176.000 -0.008 0.000 0.974 469 Q CA 1.382 57.197 55.803 0.022 0.000 0.840 469 Q CB -0.189 28.570 28.738 0.033 0.000 0.898 469 Q HN 0.339 nan 8.270 nan 0.000 0.430 470 A N 1.204 124.017 122.820 -0.011 0.000 1.892 470 A HA -0.250 4.071 4.320 0.002 0.000 0.218 470 A C 2.069 179.637 177.584 -0.026 0.000 1.188 470 A CA 1.744 53.758 52.037 -0.038 0.000 0.631 470 A CB -0.580 18.394 19.000 -0.043 0.000 0.822 470 A HN 0.387 nan 8.150 nan 0.000 0.447 471 R N -0.758 119.737 120.500 -0.008 0.000 2.073 471 R HA -0.160 4.181 4.340 0.002 0.000 0.234 471 R C 2.346 178.638 176.300 -0.013 0.000 1.134 471 R CA 1.680 57.775 56.100 -0.008 0.000 0.952 471 R CB -0.291 30.010 30.300 0.002 0.000 0.850 471 R HN 0.506 nan 8.270 nan 0.000 0.433 472 K N 1.098 121.492 120.400 -0.011 0.000 2.063 472 K HA -0.130 4.191 4.320 0.002 0.000 0.208 472 K C 1.213 177.800 176.600 -0.022 0.000 1.048 472 K CA 1.620 57.899 56.287 -0.013 0.000 0.928 472 K CB -0.081 32.414 32.500 -0.008 0.000 0.713 472 K HN 0.062 nan 8.250 nan 0.000 0.442 473 N N -0.175 118.508 118.700 -0.029 0.000 2.383 473 N HA 0.084 4.825 4.740 0.002 0.000 0.192 473 N C 0.372 175.857 175.510 -0.042 0.000 1.141 473 N CA 0.947 53.974 53.050 -0.038 0.000 0.851 473 N CB 0.575 39.032 38.487 -0.050 0.000 0.976 473 N HN 0.468 nan 8.380 nan 0.000 0.465 474 G N 0.611 109.389 108.800 -0.037 0.000 2.168 474 G HA2 -0.275 3.686 3.960 0.002 0.000 0.257 474 G HA3 -0.275 3.686 3.960 0.002 0.000 0.257 474 G C 0.787 175.660 174.900 -0.044 0.000 0.997 474 G CA 0.362 45.439 45.100 -0.038 0.000 0.708 474 G HN 0.401 nan 8.290 nan 0.000 0.520 475 L N -1.640 119.554 121.223 -0.048 0.000 2.375 475 L HA 0.466 4.807 4.340 0.002 0.000 0.215 475 L C 0.956 177.801 176.870 -0.041 0.000 1.108 475 L CA 0.325 55.130 54.840 -0.057 0.000 0.830 475 L CB 0.192 42.203 42.059 -0.081 0.000 0.959 475 L HN 0.300 nan 8.230 nan 0.000 0.457 476 L N -1.432 119.774 121.223 -0.027 0.000 2.431 476 L HA 0.414 4.755 4.340 0.002 0.000 0.266 476 L C 0.200 177.068 176.870 -0.002 0.000 0.978 476 L CA -0.159 54.677 54.840 -0.008 0.000 0.822 476 L CB 1.968 44.026 42.059 -0.002 0.000 1.310 476 L HN -0.188 nan 8.230 nan 0.000 0.409 477 S N 0.000 115.705 115.700 0.008 0.000 2.498 477 S HA 0.000 4.471 4.470 0.002 0.000 0.327 477 S CA 0.000 58.204 58.200 0.006 0.000 1.107 477 S CB 0.000 63.211 63.200 0.018 0.000 0.593 477 S HN 0.000 nan 8.310 nan 0.000 0.517