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 1rx0_1_C DATA FIRST_RESID 11 DATA SEQUENCE SCIDPSMGLN EEQKEFQKVA FDFAAREMAP NMAEWDQKEL FPVDVMRKAA DATA SEQUENCE QLGFGGVYIQ TDVGGSGLSR LDTSVIFEAL ATGCTSTTAY ISIHNMCAWM DATA SEQUENCE IDSFGNEEQR HKFCPPLCTM EKFASYCLTE PGSGSDAASL LTSAKKQGDH DATA SEQUENCE YILNGSKAFI SGAGESDIYV VMCRTGGPGP KGISCIVVEK GTPGLSFGKK DATA SEQUENCE EKKVGWNSQP TRAVIFEDCA VPVANRIGSE GQGFLIAVRG LNGGRINIAS DATA SEQUENCE CSLGAAHASV ILTRDHLNVR KQFGEPLASN QYLQFTLADM ATRLVAARLM DATA SEQUENCE VRNAAVALQE ERKDAVALCS MAKLFATDEC FAICNQALQM HGGYGYLKDY DATA SEQUENCE AVQQYVRDSR VHQILEGSNE VMRILISRSL LQE 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.599 174.600 -0.002 0.000 1.055 11 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 11 S CB 0.000 63.202 63.200 0.003 0.000 0.593 12 C N 3.142 122.438 119.300 -0.007 0.000 2.576 12 C HA 0.422 4.883 4.460 0.002 0.000 0.267 12 C C 1.457 176.448 174.990 0.002 0.000 1.364 12 C CA 0.231 59.244 59.018 -0.007 0.000 1.723 12 C CB -2.343 25.387 27.740 -0.016 0.000 1.778 12 C HN 0.723 nan 8.230 nan 0.000 0.572 13 I N -2.754 117.824 120.570 0.013 0.000 3.966 13 I HA 0.302 4.473 4.170 0.002 0.000 0.324 13 I C -0.170 176.011 176.117 0.107 0.000 1.517 13 I CA -0.279 61.048 61.300 0.045 0.000 1.117 13 I CB -0.474 37.523 38.000 -0.005 0.000 1.190 13 I HN -0.109 nan 8.210 nan 0.000 0.466 14 D N 5.429 125.861 120.400 0.053 0.000 2.426 14 D HA 0.039 4.680 4.640 0.002 0.000 0.261 14 D C -1.021 175.282 176.300 0.005 0.000 1.245 14 D CA -1.603 52.415 54.000 0.030 0.000 0.917 14 D CB 1.181 41.981 40.800 0.000 0.000 1.123 14 D HN 0.250 nan 8.370 nan 0.000 0.508 15 P HA -0.090 nan 4.420 nan 0.000 0.237 15 P C 0.791 178.041 177.300 -0.084 0.000 1.178 15 P CA 0.474 63.511 63.100 -0.104 0.000 0.766 15 P CB 0.211 31.738 31.700 -0.289 0.000 0.876 16 S N -2.129 113.529 115.700 -0.070 0.000 2.503 16 S HA 0.110 4.581 4.470 0.002 0.000 0.217 16 S C 1.164 175.739 174.600 -0.041 0.000 0.999 16 S CA -0.262 57.904 58.200 -0.056 0.000 0.914 16 S CB -0.679 62.487 63.200 -0.056 0.000 0.782 16 S HN -0.141 nan 8.310 nan 0.000 0.520 17 M N 2.218 121.799 119.600 -0.032 0.000 2.261 17 M HA 0.240 4.721 4.480 0.002 0.000 0.350 17 M C 1.729 178.014 176.300 -0.025 0.000 1.343 17 M CA 1.381 56.666 55.300 -0.025 0.000 1.003 17 M CB -0.952 31.638 32.600 -0.017 0.000 1.848 17 M HN 0.653 nan 8.290 nan 0.000 0.456 18 G N 2.911 111.696 108.800 -0.026 0.000 2.225 18 G HA2 -0.226 3.734 3.960 0.002 0.000 0.254 18 G HA3 -0.226 3.734 3.960 0.002 0.000 0.254 18 G C 0.111 174.993 174.900 -0.030 0.000 0.988 18 G CA -0.119 44.965 45.100 -0.026 0.000 0.625 18 G HN 0.568 nan 8.290 nan 0.000 0.527 19 L N 1.396 122.598 121.223 -0.036 0.000 2.399 19 L HA 0.457 4.798 4.340 0.002 0.000 0.266 19 L C 0.907 177.745 176.870 -0.054 0.000 1.114 19 L CA -0.684 54.130 54.840 -0.043 0.000 0.804 19 L CB 0.728 42.760 42.059 -0.046 0.000 1.146 19 L HN 0.485 nan 8.230 nan 0.000 0.451 20 N N -0.231 118.430 118.700 -0.066 0.000 2.379 20 N HA 0.061 4.802 4.740 0.002 0.000 0.260 20 N C 0.404 175.848 175.510 -0.111 0.000 1.254 20 N CA -0.564 52.440 53.050 -0.077 0.000 0.958 20 N CB 0.443 38.885 38.487 -0.074 0.000 1.208 20 N HN 0.537 nan 8.380 nan 0.000 0.532 21 E N -0.487 119.649 120.200 -0.107 0.000 2.097 21 E HA -0.310 4.041 4.350 0.002 0.000 0.196 21 E C 1.219 177.694 176.600 -0.209 0.000 1.000 21 E CA 1.513 57.840 56.400 -0.123 0.000 0.804 21 E CB -0.095 29.549 29.700 -0.093 0.000 0.740 21 E HN 0.807 nan 8.360 nan 0.000 0.454 22 E N 0.810 120.842 120.200 -0.280 0.000 2.051 22 E HA -0.241 4.110 4.350 0.002 0.000 0.192 22 E C 2.111 178.157 176.600 -0.922 0.000 0.991 22 E CA 1.180 57.250 56.400 -0.550 0.000 0.799 22 E CB 0.098 29.522 29.700 -0.460 0.000 0.748 22 E HN 0.285 nan 8.360 nan 0.000 0.449 23 Q N 0.099 119.573 119.800 -0.544 0.000 2.167 23 Q HA -0.139 4.201 4.340 0.002 0.000 0.202 23 Q C 2.082 177.976 176.000 -0.177 0.000 0.970 23 Q CA 1.168 56.779 55.803 -0.320 0.000 0.855 23 Q CB 0.003 28.689 28.738 -0.087 0.000 0.911 23 Q HN 0.164 nan 8.270 nan 0.000 0.438 24 K N 0.376 120.675 120.400 -0.168 0.000 2.148 24 K HA -0.133 4.188 4.320 0.002 0.000 0.204 24 K C 1.983 178.550 176.600 -0.056 0.000 1.050 24 K CA 0.710 56.946 56.287 -0.085 0.000 0.942 24 K CB 0.103 32.558 32.500 -0.076 0.000 0.724 24 K HN 0.089 nan 8.250 nan 0.000 0.446 25 E N 0.697 120.817 120.200 -0.134 0.000 2.072 25 E HA -0.075 4.276 4.350 0.002 0.000 0.190 25 E C 1.816 178.495 176.600 0.132 0.000 0.982 25 E CA 1.108 57.483 56.400 -0.042 0.000 0.803 25 E CB -0.107 29.524 29.700 -0.116 0.000 0.755 25 E HN 0.304 nan 8.360 nan 0.000 0.453 26 F N 0.955 120.941 119.950 0.060 0.000 2.095 26 F HA -0.231 4.297 4.527 0.001 0.000 0.298 26 F C 2.857 178.717 175.800 0.099 0.000 1.104 26 F CA 0.932 58.988 58.000 0.094 0.000 1.232 26 F CB -0.197 38.836 39.000 0.055 0.000 0.987 26 F HN 0.131 nan 8.300 nan 0.000 0.475 27 Q N 0.963 120.910 119.800 0.244 0.000 2.096 27 Q HA -0.276 4.065 4.340 0.002 0.000 0.204 27 Q C 2.119 178.233 176.000 0.189 0.000 0.982 27 Q CA 1.737 57.630 55.803 0.150 0.000 0.850 27 Q CB -0.049 28.723 28.738 0.057 0.000 0.901 27 Q HN 0.083 nan 8.270 nan 0.000 0.422 28 K N -0.244 120.260 120.400 0.173 0.000 2.026 28 K HA -0.113 4.207 4.320 0.002 0.000 0.208 28 K C 1.824 178.582 176.600 0.263 0.000 1.048 28 K CA 1.536 57.944 56.287 0.202 0.000 0.929 28 K CB -0.546 32.036 32.500 0.137 0.000 0.713 28 K HN 0.131 nan 8.250 nan 0.000 0.439 29 V N 0.895 120.968 119.914 0.264 0.000 2.295 29 V HA -0.255 3.866 4.120 0.002 0.000 0.246 29 V C 2.351 178.673 176.094 0.380 0.000 1.049 29 V CA 2.040 64.516 62.300 0.292 0.000 1.024 29 V CB -0.948 31.049 31.823 0.290 0.000 0.648 29 V HN 0.488 nan 8.190 nan 0.000 0.447 30 A N -0.508 122.548 122.820 0.392 0.000 1.877 30 A HA -0.236 4.085 4.320 0.002 0.000 0.216 30 A C 2.122 179.904 177.584 0.330 0.000 1.186 30 A CA 2.052 54.282 52.037 0.322 0.000 0.620 30 A CB -0.727 18.291 19.000 0.029 0.000 0.822 30 A HN 0.509 nan 8.150 nan 0.000 0.443 31 F N 1.354 121.401 119.950 0.161 0.000 2.102 31 F HA -0.162 4.366 4.527 0.001 0.000 0.298 31 F C 1.718 177.610 175.800 0.153 0.000 1.105 31 F CA 2.027 60.105 58.000 0.129 0.000 1.239 31 F CB -0.312 38.733 39.000 0.075 0.000 0.991 31 F HN 0.240 nan 8.300 nan 0.000 0.474 32 D N -0.194 120.273 120.400 0.110 0.000 2.149 32 D HA -0.231 4.410 4.640 0.002 0.000 0.198 32 D C 2.089 178.392 176.300 0.004 0.000 0.990 32 D CA 1.427 55.430 54.000 0.005 0.000 0.839 32 D CB -0.765 40.116 40.800 0.135 0.000 0.948 32 D HN 0.376 nan 8.370 nan 0.000 0.460 33 F N 1.461 121.423 119.950 0.019 0.000 2.113 33 F HA -0.115 4.413 4.527 0.001 0.000 0.297 33 F C 2.207 178.009 175.800 0.004 0.000 1.103 33 F CA 1.525 59.558 58.000 0.055 0.000 1.248 33 F CB -0.265 38.844 39.000 0.182 0.000 0.999 33 F HN -0.057 nan 8.300 nan 0.000 0.475 34 A N 0.487 123.352 122.820 0.075 0.000 1.877 34 A HA -0.101 4.220 4.320 0.002 0.000 0.216 34 A C 2.397 179.842 177.584 -0.231 0.000 1.186 34 A CA 1.920 53.932 52.037 -0.042 0.000 0.620 34 A CB -1.615 17.409 19.000 0.040 0.000 0.822 34 A HN 0.510 nan 8.150 nan 0.000 0.443 35 A N -0.608 121.983 122.820 -0.383 0.000 1.972 35 A HA -0.130 4.191 4.320 0.002 0.000 0.219 35 A C 2.250 179.677 177.584 -0.261 0.000 1.169 35 A CA 1.780 53.592 52.037 -0.376 0.000 0.635 35 A CB -0.380 18.288 19.000 -0.553 0.000 0.810 35 A HN 0.589 nan 8.150 nan 0.000 0.446 36 R N -1.091 119.251 120.500 -0.264 0.000 2.112 36 R HA 0.017 4.358 4.340 0.002 0.000 0.216 36 R C 1.351 177.481 176.300 -0.283 0.000 1.080 36 R CA 1.148 57.111 56.100 -0.228 0.000 0.996 36 R CB 0.050 30.247 30.300 -0.173 0.000 0.902 36 R HN 0.402 nan 8.270 nan 0.000 0.449 37 E N -0.615 119.318 120.200 -0.444 0.000 2.413 37 E HA 0.066 4.417 4.350 0.002 0.000 0.203 37 E C 1.583 178.015 176.600 -0.280 0.000 0.957 37 E CA 0.453 56.588 56.400 -0.442 0.000 0.950 37 E CB 0.547 29.727 29.700 -0.867 0.000 0.957 37 E HN 0.381 nan 8.360 nan 0.000 0.497 38 M N 0.150 119.590 119.600 -0.267 0.000 2.940 38 M HA 0.216 4.697 4.480 0.002 0.000 0.248 38 M C 2.430 178.531 176.300 -0.331 0.000 1.379 38 M CA 0.807 56.004 55.300 -0.172 0.000 1.262 38 M CB -0.150 32.494 32.600 0.074 0.000 1.201 38 M HN 0.009 nan 8.290 nan 0.000 0.553 39 A N 1.341 124.033 122.820 -0.214 0.000 1.903 39 A HA -0.132 4.189 4.320 0.002 0.000 0.219 39 A C -0.414 177.010 177.584 -0.265 0.000 1.191 39 A CA 1.933 53.856 52.037 -0.189 0.000 0.638 39 A CB -2.157 16.770 19.000 -0.122 0.000 0.823 39 A HN 0.326 nan 8.150 nan 0.000 0.451 40 P HA -0.049 nan 4.420 nan 0.000 0.222 40 P C 0.632 177.706 177.300 -0.378 0.000 1.147 40 P CA 1.021 63.958 63.100 -0.272 0.000 0.790 40 P CB 0.026 31.593 31.700 -0.222 0.000 0.780 41 N N -2.167 116.167 118.700 -0.611 0.000 2.197 41 N HA 0.132 4.873 4.740 0.002 0.000 0.201 41 N C 1.390 176.185 175.510 -1.192 0.000 1.148 41 N CA -0.054 52.426 53.050 -0.950 0.000 0.883 41 N CB -0.256 37.457 38.487 -1.290 0.000 1.012 41 N HN 0.151 nan 8.380 nan 0.000 0.507 42 M N 1.431 120.534 119.600 -0.829 0.000 2.088 42 M HA -0.232 4.249 4.480 0.002 0.000 0.256 42 M C 1.989 178.126 176.300 -0.272 0.000 1.071 42 M CA 1.957 56.979 55.300 -0.463 0.000 1.097 42 M CB -0.040 32.411 32.600 -0.248 0.000 1.315 42 M HN 0.157 nan 8.290 nan 0.000 0.406 43 A N -0.325 122.339 122.820 -0.259 0.000 1.908 43 A HA -0.261 4.060 4.320 0.002 0.000 0.218 43 A C 1.944 179.457 177.584 -0.118 0.000 1.181 43 A CA 2.140 54.080 52.037 -0.162 0.000 0.627 43 A CB -0.964 17.941 19.000 -0.158 0.000 0.818 43 A HN 0.765 nan 8.150 nan 0.000 0.445 44 E N -1.211 118.878 120.200 -0.183 0.000 2.072 44 E HA -0.198 4.152 4.350 0.002 0.000 0.191 44 E C 1.785 178.425 176.600 0.067 0.000 0.985 44 E CA 1.199 57.545 56.400 -0.090 0.000 0.801 44 E CB -0.207 29.409 29.700 -0.139 0.000 0.750 44 E HN 0.771 nan 8.360 nan 0.000 0.452 45 W N 1.405 122.680 121.300 -0.041 0.000 2.363 45 W HA -0.122 4.539 4.660 0.001 0.000 0.296 45 W C 2.009 178.514 176.519 -0.023 0.000 1.212 45 W CA 1.273 58.597 57.345 -0.035 0.000 1.260 45 W CB -1.259 28.174 29.460 -0.046 0.000 1.131 45 W HN 0.329 nan 8.180 nan 0.000 0.530 46 D N -0.218 120.300 120.400 0.197 0.000 2.097 46 D HA -0.231 4.410 4.640 0.002 0.000 0.197 46 D C 2.059 178.403 176.300 0.073 0.000 0.984 46 D CA 1.732 55.801 54.000 0.115 0.000 0.826 46 D CB -0.076 40.761 40.800 0.061 0.000 0.973 46 D HN -0.071 nan 8.370 nan 0.000 0.460 47 Q N 0.575 120.402 119.800 0.046 0.000 2.046 47 Q HA -0.057 4.284 4.340 0.002 0.000 0.200 47 Q C 1.515 177.537 176.000 0.038 0.000 0.975 47 Q CA 1.643 57.462 55.803 0.026 0.000 0.836 47 Q CB 0.047 28.787 28.738 0.004 0.000 0.896 47 Q HN 0.216 nan 8.270 nan 0.000 0.428 48 K N 0.206 120.641 120.400 0.059 0.000 2.404 48 K HA 0.067 4.388 4.320 0.002 0.000 0.194 48 K C -0.628 176.005 176.600 0.056 0.000 1.023 48 K CA 0.332 56.652 56.287 0.055 0.000 1.094 48 K CB 0.396 32.935 32.500 0.066 0.000 0.841 48 K HN 0.220 nan 8.250 nan 0.000 0.523 49 E N 1.170 121.413 120.200 0.072 0.000 2.252 49 E HA -0.204 4.147 4.350 0.002 0.000 0.218 49 E C -1.034 175.587 176.600 0.035 0.000 1.253 49 E CA 0.176 56.610 56.400 0.056 0.000 0.705 49 E CB -1.495 28.224 29.700 0.031 0.000 1.172 49 E HN 0.319 nan 8.360 nan 0.000 0.369 50 L N 0.655 121.910 121.223 0.054 0.000 2.309 50 L HA 0.481 4.821 4.340 0.002 0.000 0.282 50 L C 0.292 177.079 176.870 -0.138 0.000 1.036 50 L CA -0.687 54.145 54.840 -0.014 0.000 0.806 50 L CB 0.766 42.846 42.059 0.036 0.000 1.220 50 L HN 0.125 nan 8.230 nan 0.000 0.429 51 F N 5.757 125.500 119.950 -0.346 0.000 2.405 51 F HA 0.287 4.815 4.527 0.002 0.000 0.358 51 F C -1.347 174.116 175.800 -0.563 0.000 1.151 51 F CA -1.915 55.792 58.000 -0.489 0.000 1.161 51 F CB 0.843 39.558 39.000 -0.476 0.000 1.245 51 F HN 0.319 nan 8.300 nan 0.000 0.545 52 P HA -0.056 nan 4.420 nan 0.000 0.238 52 P C 1.068 177.939 177.300 -0.715 0.000 1.679 52 P CA 0.348 62.851 63.100 -0.995 0.000 1.080 52 P CB 0.212 30.851 31.700 -1.769 0.000 1.961 53 V N 1.376 120.952 119.914 -0.564 0.000 2.252 53 V HA -0.264 3.857 4.120 0.002 0.000 0.249 53 V C 2.096 178.147 176.094 -0.073 0.000 1.056 53 V CA 2.276 64.382 62.300 -0.324 0.000 1.022 53 V CB -0.804 30.945 31.823 -0.123 0.000 0.641 53 V HN 0.277 nan 8.190 nan 0.000 0.445 54 D N -0.161 120.204 120.400 -0.058 0.000 2.117 54 D HA -0.129 4.512 4.640 0.002 0.000 0.197 54 D C 2.130 178.461 176.300 0.051 0.000 0.987 54 D CA 1.306 55.316 54.000 0.017 0.000 0.829 54 D CB -0.408 40.408 40.800 0.028 0.000 0.961 54 D HN 0.338 nan 8.370 nan 0.000 0.460 55 V N 0.835 120.768 119.914 0.032 0.000 2.358 55 V HA -0.199 3.922 4.120 0.002 0.000 0.246 55 V C 2.477 178.693 176.094 0.203 0.000 1.047 55 V CA 1.200 63.591 62.300 0.152 0.000 1.035 55 V CB -0.366 31.566 31.823 0.180 0.000 0.658 55 V HN 0.211 nan 8.190 nan 0.000 0.452 56 M N -0.785 118.835 119.600 0.032 0.000 2.159 56 M HA -0.167 4.314 4.480 0.002 0.000 0.263 56 M C 2.410 178.755 176.300 0.075 0.000 1.063 56 M CA 1.711 57.048 55.300 0.061 0.000 1.110 56 M CB -0.432 32.165 32.600 -0.004 0.000 1.374 56 M HN 0.203 nan 8.290 nan 0.000 0.411 57 R N 0.160 120.706 120.500 0.077 0.000 2.148 57 R HA -0.077 4.264 4.340 0.002 0.000 0.227 57 R C 2.083 178.387 176.300 0.007 0.000 1.103 57 R CA 1.021 57.132 56.100 0.018 0.000 0.983 57 R CB -0.072 30.246 30.300 0.030 0.000 0.874 57 R HN 0.364 nan 8.270 nan 0.000 0.451 58 K N 0.138 120.589 120.400 0.086 0.000 2.097 58 K HA -0.040 4.281 4.320 0.002 0.000 0.205 58 K C 2.102 178.646 176.600 -0.094 0.000 1.050 58 K CA 1.246 57.599 56.287 0.108 0.000 0.938 58 K CB -0.055 32.651 32.500 0.344 0.000 0.718 58 K HN 0.117 nan 8.250 nan 0.000 0.442 59 A N 1.538 124.262 122.820 -0.159 0.000 1.930 59 A HA -0.090 4.231 4.320 0.002 0.000 0.217 59 A C 2.349 179.725 177.584 -0.347 0.000 1.175 59 A CA 1.737 53.471 52.037 -0.506 0.000 0.627 59 A CB -0.586 18.316 19.000 -0.163 0.000 0.815 59 A HN 0.320 nan 8.150 nan 0.000 0.443 60 A N -0.639 122.076 122.820 -0.174 0.000 1.969 60 A HA -0.181 4.140 4.320 0.002 0.000 0.218 60 A C 2.045 179.501 177.584 -0.215 0.000 1.169 60 A CA 1.538 53.481 52.037 -0.156 0.000 0.635 60 A CB -0.495 18.432 19.000 -0.120 0.000 0.810 60 A HN 0.664 nan 8.150 nan 0.000 0.445 61 Q N -0.516 119.156 119.800 -0.213 0.000 2.224 61 Q HA 0.011 4.352 4.340 0.002 0.000 0.203 61 Q C 1.591 177.419 176.000 -0.287 0.000 0.970 61 Q CA 1.023 56.711 55.803 -0.191 0.000 0.865 61 Q CB -0.235 28.429 28.738 -0.123 0.000 0.922 61 Q HN 0.668 nan 8.270 nan 0.000 0.445 62 L N -1.176 119.752 121.223 -0.493 0.000 2.554 62 L HA 0.132 4.473 4.340 0.002 0.000 0.226 62 L C 1.057 177.455 176.870 -0.787 0.000 1.137 62 L CA 0.506 54.928 54.840 -0.697 0.000 0.863 62 L CB 0.121 41.524 42.059 -1.094 0.000 0.985 62 L HN 0.427 nan 8.230 nan 0.000 0.451 63 G N -0.822 107.629 108.800 -0.582 0.000 2.148 63 G HA2 -0.268 3.693 3.960 0.002 0.000 0.203 63 G HA3 -0.268 3.693 3.960 0.002 0.000 0.203 63 G C 0.430 175.241 174.900 -0.149 0.000 0.993 63 G CA -0.339 44.554 45.100 -0.345 0.000 0.661 63 G HN 0.358 nan 8.290 nan 0.000 0.518 64 F N 0.847 120.707 119.950 -0.149 0.000 2.765 64 F HA 0.294 4.822 4.527 0.002 0.000 0.302 64 F C 2.325 178.113 175.800 -0.020 0.000 1.111 64 F CA 0.163 58.106 58.000 -0.094 0.000 1.359 64 F CB 0.619 39.559 39.000 -0.100 0.000 1.097 64 F HN 0.259 nan 8.300 nan 0.000 0.577 65 G N 0.099 108.957 108.800 0.096 0.000 2.494 65 G HA2 0.114 4.075 3.960 0.002 0.000 0.216 65 G HA3 0.114 4.075 3.960 0.002 0.000 0.216 65 G C 1.115 176.089 174.900 0.124 0.000 1.140 65 G CA 0.642 45.797 45.100 0.092 0.000 0.801 65 G HN 0.369 nan 8.290 nan 0.000 0.536 66 G N 0.013 108.832 108.800 0.031 0.000 4.632 66 G HA2 0.372 4.333 3.960 0.002 0.000 0.244 66 G HA3 0.372 4.333 3.960 0.002 0.000 0.244 66 G C 0.779 175.627 174.900 -0.086 0.000 1.070 66 G CA 0.076 45.141 45.100 -0.058 0.000 0.791 66 G HN 0.024 nan 8.290 nan 0.000 0.544 67 V N 0.429 120.311 119.914 -0.054 0.000 2.250 67 V HA -0.250 3.871 4.120 0.002 0.000 0.250 67 V C 1.916 178.009 176.094 -0.002 0.000 1.060 67 V CA 2.372 64.650 62.300 -0.037 0.000 1.030 67 V CB -0.804 30.977 31.823 -0.071 0.000 0.643 67 V HN 0.805 nan 8.190 nan 0.000 0.445 68 Y N -1.652 118.628 120.300 -0.035 0.000 2.720 68 Y HA 0.625 5.176 4.550 0.001 0.000 0.277 68 Y C 0.291 176.252 175.900 0.101 0.000 1.144 68 Y CA -1.239 56.856 58.100 -0.008 0.000 1.221 68 Y CB -0.350 38.068 38.460 -0.069 0.000 1.163 68 Y HN -0.005 nan 8.280 nan 0.000 0.537 69 I N 1.766 122.315 120.570 -0.034 0.000 2.499 69 I HA 0.174 4.345 4.170 0.002 0.000 0.296 69 I C 0.340 176.461 176.117 0.006 0.000 0.992 69 I CA -1.167 60.126 61.300 -0.012 0.000 1.297 69 I CB 1.046 38.993 38.000 -0.088 0.000 1.410 69 I HN 0.272 nan 8.210 nan 0.000 0.507 70 Q N 2.734 122.532 119.800 -0.004 0.000 2.395 70 Q HA 0.027 4.368 4.340 0.002 0.000 0.271 70 Q C 1.357 177.338 176.000 -0.030 0.000 1.026 70 Q CA 0.210 56.005 55.803 -0.013 0.000 0.900 70 Q CB 0.427 29.143 28.738 -0.036 0.000 1.266 70 Q HN 0.817 nan 8.270 nan 0.000 0.430 71 T N -1.886 112.658 114.554 -0.015 0.000 2.915 71 T HA -0.161 4.190 4.350 0.002 0.000 0.269 71 T C 0.927 175.618 174.700 -0.015 0.000 1.071 71 T CA 1.249 63.340 62.100 -0.017 0.000 1.132 71 T CB -0.033 68.832 68.868 -0.005 0.000 0.878 71 T HN 0.612 nan 8.240 nan 0.000 0.479 72 D N 2.486 122.879 120.400 -0.012 0.000 2.310 72 D HA -0.101 4.540 4.640 0.002 0.000 0.212 72 D C 1.652 177.951 176.300 -0.003 0.000 0.965 72 D CA 1.148 55.159 54.000 0.018 0.000 0.879 72 D CB -0.587 40.240 40.800 0.045 0.000 0.921 72 D HN 0.593 nan 8.370 nan 0.000 0.510 73 V N -4.654 115.205 119.914 -0.090 0.000 3.121 73 V HA 0.711 4.832 4.120 0.002 0.000 0.344 73 V C 1.326 177.374 176.094 -0.077 0.000 1.390 73 V CA -0.008 62.204 62.300 -0.147 0.000 1.177 73 V CB -0.039 31.616 31.823 -0.280 0.000 1.163 73 V HN 0.328 nan 8.190 nan 0.000 0.484 74 G N -0.521 108.251 108.800 -0.047 0.000 2.195 74 G HA2 -0.122 3.838 3.960 0.002 0.000 0.224 74 G HA3 -0.122 3.838 3.960 0.002 0.000 0.224 74 G C 0.652 175.522 174.900 -0.050 0.000 0.990 74 G CA -0.024 45.051 45.100 -0.042 0.000 0.639 74 G HN 1.367 nan 8.290 nan 0.000 0.514 75 G N -0.219 108.549 108.800 -0.053 0.000 2.616 75 G HA2 0.492 4.453 3.960 0.002 0.000 0.268 75 G HA3 0.492 4.453 3.960 0.002 0.000 0.268 75 G C 0.994 175.864 174.900 -0.049 0.000 1.213 75 G CA 0.840 45.907 45.100 -0.054 0.000 0.926 75 G HN 0.635 nan 8.290 nan 0.000 0.523 76 S N -0.796 114.871 115.700 -0.055 0.000 2.524 76 S HA 0.232 4.703 4.470 0.002 0.000 0.216 76 S C 1.844 176.420 174.600 -0.040 0.000 0.987 76 S CA 0.717 58.877 58.200 -0.067 0.000 0.909 76 S CB 0.279 63.412 63.200 -0.112 0.000 0.781 76 S HN 1.794 nan 8.310 nan 0.000 0.521 77 G N 2.025 110.820 108.800 -0.008 0.000 2.283 77 G HA2 -0.260 3.701 3.960 0.002 0.000 0.280 77 G HA3 -0.260 3.701 3.960 0.002 0.000 0.280 77 G C 0.031 174.952 174.900 0.036 0.000 1.029 77 G CA 0.304 45.420 45.100 0.027 0.000 0.840 77 G HN 0.453 nan 8.290 nan 0.000 0.505 78 L N 0.256 121.489 121.223 0.017 0.000 2.468 78 L HA 0.566 4.907 4.340 0.002 0.000 0.254 78 L C 1.543 178.435 176.870 0.038 0.000 1.171 78 L CA -0.213 54.632 54.840 0.009 0.000 0.809 78 L CB 0.963 42.958 42.059 -0.108 0.000 1.155 78 L HN 0.428 nan 8.230 nan 0.000 0.473 79 S N 0.201 115.915 115.700 0.023 0.000 2.655 79 S HA 0.270 4.740 4.470 0.002 0.000 0.265 79 S C 1.035 175.575 174.600 -0.100 0.000 1.240 79 S CA -0.750 57.439 58.200 -0.018 0.000 0.986 79 S CB 1.099 64.297 63.200 -0.002 0.000 0.985 79 S HN 0.486 nan 8.310 nan 0.000 0.562 80 R N -0.373 120.031 120.500 -0.161 0.000 2.092 80 R HA 0.011 4.352 4.340 0.002 0.000 0.231 80 R C 2.049 178.240 176.300 -0.181 0.000 1.119 80 R CA 0.834 56.778 56.100 -0.259 0.000 0.970 80 R CB -1.652 28.493 30.300 -0.260 0.000 0.864 80 R HN 0.670 nan 8.270 nan 0.000 0.440 81 L N 1.753 122.912 121.223 -0.107 0.000 2.056 81 L HA -0.098 4.243 4.340 0.002 0.000 0.207 81 L C 1.397 178.234 176.870 -0.054 0.000 1.078 81 L CA 1.873 56.671 54.840 -0.071 0.000 0.749 81 L CB -0.531 41.504 42.059 -0.040 0.000 0.901 81 L HN 0.002 nan 8.230 nan 0.000 0.433 82 D N -0.904 119.483 120.400 -0.021 0.000 2.123 82 D HA -0.179 4.462 4.640 0.002 0.000 0.196 82 D C 1.995 178.227 176.300 -0.113 0.000 0.992 82 D CA 1.961 55.985 54.000 0.041 0.000 0.833 82 D CB -0.351 40.517 40.800 0.113 0.000 0.954 82 D HN 0.376 nan 8.370 nan 0.000 0.455 83 T N 0.211 114.636 114.554 -0.214 0.000 2.746 83 T HA -0.156 4.194 4.350 0.002 0.000 0.267 83 T C 2.055 176.486 174.700 -0.448 0.000 1.039 83 T CA 1.539 63.382 62.100 -0.429 0.000 1.142 83 T CB -0.285 68.349 68.868 -0.390 0.000 0.866 83 T HN 0.072 nan 8.240 nan 0.000 0.444 84 S N 0.459 116.026 115.700 -0.221 0.000 2.368 84 S HA -0.118 4.353 4.470 0.002 0.000 0.225 84 S C 2.173 176.733 174.600 -0.067 0.000 1.030 84 S CA 1.217 59.361 58.200 -0.093 0.000 0.999 84 S CB -0.549 62.616 63.200 -0.058 0.000 0.844 84 S HN 0.297 nan 8.310 nan 0.000 0.459 85 V N 1.898 121.765 119.914 -0.077 0.000 2.343 85 V HA -0.160 3.961 4.120 0.002 0.000 0.247 85 V C 2.276 178.332 176.094 -0.064 0.000 1.051 85 V CA 1.990 64.265 62.300 -0.042 0.000 1.036 85 V CB -0.620 31.203 31.823 -0.001 0.000 0.654 85 V HN 0.513 nan 8.190 nan 0.000 0.451 86 I N -1.051 119.414 120.570 -0.174 0.000 2.202 86 I HA -0.228 3.943 4.170 0.002 0.000 0.242 86 I C 2.315 178.329 176.117 -0.171 0.000 1.091 86 I CA 1.884 63.008 61.300 -0.293 0.000 1.368 86 I CB -0.372 37.277 38.000 -0.585 0.000 1.058 86 I HN 0.225 nan 8.210 nan 0.000 0.410 87 F N 0.769 120.627 119.950 -0.153 0.000 2.186 87 F HA -0.217 4.311 4.527 0.001 0.000 0.299 87 F C 2.672 178.448 175.800 -0.040 0.000 1.090 87 F CA 0.895 58.833 58.000 -0.104 0.000 1.307 87 F CB -0.194 38.763 39.000 -0.072 0.000 1.019 87 F HN 0.162 nan 8.300 nan 0.000 0.489 88 E N 1.079 121.371 120.200 0.152 0.000 2.077 88 E HA -0.231 4.120 4.350 0.002 0.000 0.193 88 E C 2.271 178.923 176.600 0.088 0.000 0.989 88 E CA 1.139 57.596 56.400 0.096 0.000 0.800 88 E CB -0.118 29.605 29.700 0.039 0.000 0.746 88 E HN 0.320 nan 8.360 nan 0.000 0.452 89 A N 1.155 124.023 122.820 0.079 0.000 1.898 89 A HA -0.113 4.208 4.320 0.002 0.000 0.216 89 A C 2.246 179.952 177.584 0.203 0.000 1.181 89 A CA 1.121 53.249 52.037 0.151 0.000 0.620 89 A CB -0.651 18.440 19.000 0.152 0.000 0.819 89 A HN 0.327 nan 8.150 nan 0.000 0.442 90 L N -0.720 120.590 121.223 0.145 0.000 2.131 90 L HA -0.178 4.163 4.340 0.002 0.000 0.210 90 L C 2.990 179.969 176.870 0.182 0.000 1.092 90 L CA 0.918 55.860 54.840 0.171 0.000 0.759 90 L CB -0.516 41.624 42.059 0.136 0.000 0.903 90 L HN 0.439 nan 8.230 nan 0.000 0.435 91 A N 0.131 123.051 122.820 0.166 0.000 2.070 91 A HA -0.194 4.127 4.320 0.002 0.000 0.220 91 A C 2.374 180.082 177.584 0.206 0.000 1.159 91 A CA 1.935 54.077 52.037 0.175 0.000 0.656 91 A CB -0.841 18.254 19.000 0.159 0.000 0.800 91 A HN 0.547 nan 8.150 nan 0.000 0.453 92 T N -3.419 111.252 114.554 0.195 0.000 2.962 92 T HA 0.096 4.447 4.350 0.002 0.000 0.270 92 T C 1.696 176.561 174.700 0.275 0.000 1.088 92 T CA 1.452 63.678 62.100 0.209 0.000 1.127 92 T CB -0.323 68.726 68.868 0.302 0.000 0.883 92 T HN 0.329 nan 8.240 nan 0.000 0.493 93 G N -0.188 108.737 108.800 0.208 0.000 2.437 93 G HA2 0.176 4.137 3.960 0.002 0.000 0.212 93 G HA3 0.176 4.137 3.960 0.002 0.000 0.212 93 G C 0.441 175.437 174.900 0.160 0.000 1.174 93 G CA 0.625 45.805 45.100 0.133 0.000 0.811 93 G HN 0.704 nan 8.290 nan 0.000 0.537 94 C N 0.146 119.578 119.300 0.219 0.000 2.928 94 C HA 0.548 5.009 4.460 0.002 0.000 0.396 94 C C 1.566 176.685 174.990 0.214 0.000 1.052 94 C CA -0.031 59.120 59.018 0.222 0.000 1.251 94 C CB 0.446 28.361 27.740 0.293 0.000 1.684 94 C HN 0.260 nan 8.230 nan 0.000 0.501 95 T N 1.880 116.585 114.554 0.253 0.000 2.777 95 T HA -0.134 4.217 4.350 0.002 0.000 0.266 95 T C 2.018 176.775 174.700 0.095 0.000 1.040 95 T CA 2.115 64.356 62.100 0.236 0.000 1.141 95 T CB -0.034 69.046 68.868 0.353 0.000 0.868 95 T HN 0.853 nan 8.240 nan 0.000 0.444 96 S N 0.810 116.536 115.700 0.043 0.000 2.353 96 S HA -0.179 4.292 4.470 0.002 0.000 0.222 96 S C 2.206 176.620 174.600 -0.311 0.000 1.035 96 S CA 2.101 60.144 58.200 -0.262 0.000 1.025 96 S CB -0.840 62.330 63.200 -0.050 0.000 0.902 96 S HN 0.534 nan 8.310 nan 0.000 0.440 97 T N 1.151 115.656 114.554 -0.081 0.000 2.821 97 T HA -0.053 4.298 4.350 0.002 0.000 0.267 97 T C 1.932 176.580 174.700 -0.087 0.000 1.046 97 T CA 1.814 63.868 62.100 -0.077 0.000 1.139 97 T CB -0.874 67.992 68.868 -0.004 0.000 0.871 97 T HN 0.521 nan 8.240 nan 0.000 0.454 98 T N 1.975 116.487 114.554 -0.069 0.000 2.821 98 T HA 0.021 4.371 4.350 0.002 0.000 0.267 98 T C 2.417 176.907 174.700 -0.349 0.000 1.046 98 T CA 1.039 63.053 62.100 -0.143 0.000 1.139 98 T CB -0.482 68.359 68.868 -0.045 0.000 0.871 98 T HN 0.426 nan 8.240 nan 0.000 0.454 99 A N 0.675 123.285 122.820 -0.350 0.000 1.902 99 A HA -0.111 4.210 4.320 0.002 0.000 0.217 99 A C 2.092 179.383 177.584 -0.488 0.000 1.181 99 A CA 1.551 53.305 52.037 -0.472 0.000 0.623 99 A CB -0.975 17.640 19.000 -0.642 0.000 0.818 99 A HN 0.596 nan 8.150 nan 0.000 0.443 100 Y N 0.541 120.543 120.300 -0.496 0.000 2.200 100 Y HA -0.151 4.400 4.550 0.001 0.000 0.290 100 Y C 1.931 177.740 175.900 -0.151 0.000 1.137 100 Y CA 1.516 59.447 58.100 -0.281 0.000 1.163 100 Y CB -0.319 38.031 38.460 -0.184 0.000 0.988 100 Y HN 0.264 nan 8.280 nan 0.000 0.518 101 I N 0.115 120.441 120.570 -0.406 0.000 2.264 101 I HA -0.360 3.811 4.170 0.002 0.000 0.248 101 I C 2.654 178.544 176.117 -0.378 0.000 1.111 101 I CA 1.773 62.864 61.300 -0.347 0.000 1.382 101 I CB -0.639 37.266 38.000 -0.160 0.000 1.060 101 I HN 0.403 nan 8.210 nan 0.000 0.418 102 S N 1.043 116.369 115.700 -0.624 0.000 2.383 102 S HA -0.111 4.360 4.470 0.002 0.000 0.227 102 S C 1.987 176.451 174.600 -0.226 0.000 1.026 102 S CA 0.804 58.670 58.200 -0.557 0.000 0.981 102 S CB -0.724 62.006 63.200 -0.783 0.000 0.818 102 S HN 0.415 nan 8.310 nan 0.000 0.472 103 I N 1.620 122.015 120.570 -0.292 0.000 2.179 103 I HA -0.181 3.990 4.170 0.002 0.000 0.242 103 I C 2.801 178.831 176.117 -0.145 0.000 1.088 103 I CA 1.925 63.114 61.300 -0.185 0.000 1.357 103 I CB -0.586 37.334 38.000 -0.133 0.000 1.051 103 I HN 0.442 nan 8.210 nan 0.000 0.409 104 H N 1.333 120.151 119.070 -0.421 0.000 2.352 104 H HA -0.174 4.383 4.556 0.002 0.000 0.299 104 H C 2.088 177.353 175.328 -0.106 0.000 1.097 104 H CA 2.025 57.915 56.048 -0.264 0.000 1.311 104 H CB -0.052 29.496 29.762 -0.357 0.000 1.377 104 H HN 0.233 nan 8.280 nan 0.000 0.504 105 N N -0.038 118.650 118.700 -0.020 0.000 2.166 105 N HA -0.177 4.563 4.740 0.002 0.000 0.186 105 N C 2.105 177.572 175.510 -0.072 0.000 1.019 105 N CA 1.424 54.436 53.050 -0.064 0.000 0.856 105 N CB -0.199 38.339 38.487 0.084 0.000 0.993 105 N HN 0.479 nan 8.380 nan 0.000 0.426 106 M N 0.602 120.240 119.600 0.064 0.000 2.117 106 M HA -0.157 4.324 4.480 0.002 0.000 0.262 106 M C 2.227 178.664 176.300 0.229 0.000 1.065 106 M CA 1.460 56.879 55.300 0.198 0.000 1.114 106 M CB -0.087 32.562 32.600 0.081 0.000 1.361 106 M HN 0.157 nan 8.290 nan 0.000 0.408 107 C N 0.591 119.953 119.300 0.103 0.000 2.432 107 C HA -0.105 4.356 4.460 0.002 0.000 0.277 107 C C 3.017 178.014 174.990 0.011 0.000 1.249 107 C CA 1.114 60.186 59.018 0.090 0.000 1.725 107 C CB -1.595 26.145 27.740 -0.001 0.000 2.028 107 C HN 0.753 nan 8.230 nan 0.000 0.477 108 A N -0.946 121.811 122.820 -0.105 0.000 1.933 108 A HA -0.261 4.060 4.320 0.002 0.000 0.218 108 A C 1.938 179.507 177.584 -0.025 0.000 1.175 108 A CA 1.694 53.661 52.037 -0.117 0.000 0.628 108 A CB -0.983 17.891 19.000 -0.210 0.000 0.814 108 A HN 0.805 nan 8.150 nan 0.000 0.444 109 W N 0.238 121.457 121.300 -0.136 0.000 2.381 109 W HA -0.149 4.512 4.660 0.001 0.000 0.301 109 W C 2.106 178.658 176.519 0.056 0.000 1.205 109 W CA 1.990 59.301 57.345 -0.057 0.000 1.285 109 W CB -0.246 29.246 29.460 0.053 0.000 1.133 109 W HN 0.299 nan 8.180 nan 0.000 0.521 110 M N -0.105 119.577 119.600 0.137 0.000 2.117 110 M HA -0.229 4.252 4.480 0.002 0.000 0.262 110 M C 2.007 178.291 176.300 -0.028 0.000 1.065 110 M CA 1.943 57.284 55.300 0.069 0.000 1.114 110 M CB -0.673 32.076 32.600 0.249 0.000 1.361 110 M HN -0.004 nan 8.290 nan 0.000 0.408 111 I N -0.124 120.421 120.570 -0.041 0.000 2.202 111 I HA -0.272 3.899 4.170 0.002 0.000 0.242 111 I C 2.184 178.237 176.117 -0.106 0.000 1.091 111 I CA 1.309 62.589 61.300 -0.032 0.000 1.368 111 I CB -0.573 37.426 38.000 -0.001 0.000 1.058 111 I HN 0.298 nan 8.210 nan 0.000 0.410 112 D N 0.318 120.603 120.400 -0.191 0.000 2.117 112 D HA -0.217 4.424 4.640 0.002 0.000 0.197 112 D C 2.241 178.317 176.300 -0.374 0.000 0.987 112 D CA 1.732 55.584 54.000 -0.245 0.000 0.829 112 D CB 0.036 40.705 40.800 -0.219 0.000 0.961 112 D HN 0.125 nan 8.370 nan 0.000 0.460 113 S N -2.132 113.161 115.700 -0.679 0.000 2.425 113 S HA 0.038 4.509 4.470 0.002 0.000 0.225 113 S C 1.291 175.349 174.600 -0.903 0.000 1.024 113 S CA 0.414 58.046 58.200 -0.946 0.000 0.951 113 S CB -0.268 61.891 63.200 -1.735 0.000 0.796 113 S HN 0.277 nan 8.310 nan 0.000 0.498 114 F N 1.051 120.811 119.950 -0.317 0.000 2.724 114 F HA 0.443 4.971 4.527 0.002 0.000 0.306 114 F C 1.412 177.149 175.800 -0.106 0.000 1.100 114 F CA -0.309 57.582 58.000 -0.182 0.000 1.255 114 F CB -0.303 38.596 39.000 -0.167 0.000 1.072 114 F HN 0.162 nan 8.300 nan 0.000 0.589 115 G N 0.561 109.384 108.800 0.037 0.000 2.562 115 G HA2 0.316 4.276 3.960 0.002 0.000 0.275 115 G HA3 0.316 4.276 3.960 0.002 0.000 0.275 115 G C -0.338 174.578 174.900 0.026 0.000 1.196 115 G CA -0.586 44.545 45.100 0.050 0.000 0.908 115 G HN 0.260 nan 8.290 nan 0.000 0.524 116 N N -0.597 118.131 118.700 0.045 0.000 2.408 116 N HA 0.154 4.895 4.740 0.002 0.000 0.260 116 N C 0.922 176.457 175.510 0.041 0.000 1.242 116 N CA -0.605 52.467 53.050 0.036 0.000 0.959 116 N CB 0.841 39.352 38.487 0.039 0.000 1.201 116 N HN 0.342 nan 8.380 nan 0.000 0.511 117 E N 0.243 120.474 120.200 0.052 0.000 2.130 117 E HA -0.219 4.131 4.350 0.002 0.000 0.196 117 E C 1.198 177.885 176.600 0.145 0.000 0.998 117 E CA 1.494 57.963 56.400 0.115 0.000 0.806 117 E CB -0.303 29.463 29.700 0.111 0.000 0.738 117 E HN 0.680 nan 8.360 nan 0.000 0.459 118 E N 0.848 121.088 120.200 0.067 0.000 2.077 118 E HA -0.158 4.193 4.350 0.002 0.000 0.193 118 E C 2.178 178.777 176.600 -0.000 0.000 0.989 118 E CA 1.139 57.557 56.400 0.030 0.000 0.800 118 E CB -0.213 29.486 29.700 -0.002 0.000 0.746 118 E HN 0.360 nan 8.360 nan 0.000 0.452 119 Q N 0.054 119.870 119.800 0.026 0.000 2.079 119 Q HA -0.059 4.281 4.340 0.002 0.000 0.200 119 Q C 2.250 178.288 176.000 0.063 0.000 0.974 119 Q CA 1.102 56.942 55.803 0.062 0.000 0.840 119 Q CB -0.142 28.713 28.738 0.195 0.000 0.898 119 Q HN 0.177 nan 8.270 nan 0.000 0.430 120 R N -0.010 120.502 120.500 0.020 0.000 2.083 120 R HA -0.117 4.223 4.340 0.002 0.000 0.237 120 R C 1.994 178.187 176.300 -0.177 0.000 1.137 120 R CA 1.250 57.298 56.100 -0.086 0.000 0.951 120 R CB -0.296 29.896 30.300 -0.181 0.000 0.851 120 R HN 0.410 nan 8.270 nan 0.000 0.434 121 H N -0.031 119.010 119.070 -0.049 0.000 2.547 121 H HA 0.006 4.563 4.556 0.001 0.000 0.272 121 H C 1.822 177.084 175.328 -0.109 0.000 0.989 121 H CA 0.838 56.847 56.048 -0.065 0.000 1.214 121 H CB 0.356 30.082 29.762 -0.060 0.000 1.389 121 H HN 0.234 nan 8.280 nan 0.000 0.577 122 K N 0.407 120.738 120.400 -0.115 0.000 2.141 122 K HA -0.008 4.313 4.320 0.002 0.000 0.202 122 K C 1.384 177.790 176.600 -0.322 0.000 1.045 122 K CA 0.524 56.623 56.287 -0.313 0.000 0.971 122 K CB 0.175 32.302 32.500 -0.621 0.000 0.795 122 K HN 0.034 nan 8.250 nan 0.000 0.459 123 F N 0.459 120.405 119.950 -0.007 0.000 2.317 123 F HA -0.032 4.496 4.527 0.001 0.000 0.290 123 F C 2.489 178.260 175.800 -0.048 0.000 1.075 123 F CA -0.069 57.920 58.000 -0.019 0.000 1.380 123 F CB -0.183 38.806 39.000 -0.017 0.000 1.093 123 F HN 0.086 nan 8.300 nan 0.000 0.524 124 C N 0.764 120.125 119.300 0.101 0.000 2.432 124 C HA -0.113 4.348 4.460 0.002 0.000 0.277 124 C C 0.047 175.026 174.990 -0.019 0.000 1.249 124 C CA 0.841 59.859 59.018 0.001 0.000 1.725 124 C CB -1.730 25.968 27.740 -0.071 0.000 2.028 124 C HN 0.267 nan 8.230 nan 0.000 0.477 125 P HA -0.084 nan 4.420 nan 0.000 0.215 125 P C -1.482 175.811 177.300 -0.012 0.000 1.157 125 P CA 2.304 65.393 63.100 -0.019 0.000 0.874 125 P CB -1.118 30.578 31.700 -0.006 0.000 0.790 126 P HA -0.076 nan 4.420 nan 0.000 0.218 126 P C 1.411 178.705 177.300 -0.011 0.000 1.149 126 P CA 1.127 64.226 63.100 -0.001 0.000 0.817 126 P CB -0.440 31.278 31.700 0.030 0.000 0.785 127 L N -1.633 119.602 121.223 0.019 0.000 2.109 127 L HA -0.126 4.215 4.340 0.002 0.000 0.207 127 L C 2.270 179.211 176.870 0.117 0.000 1.086 127 L CA 1.185 56.062 54.840 0.061 0.000 0.760 127 L CB -1.036 40.978 42.059 -0.075 0.000 0.910 127 L HN 0.042 nan 8.230 nan 0.000 0.437 128 C N -0.445 118.868 119.300 0.022 0.000 2.432 128 C HA -0.100 4.361 4.460 0.002 0.000 0.280 128 C C 2.764 177.735 174.990 -0.032 0.000 1.353 128 C CA 1.451 60.471 59.018 0.004 0.000 1.766 128 C CB -0.979 26.741 27.740 -0.033 0.000 1.924 128 C HN 0.649 nan 8.230 nan 0.000 0.509 129 T N -3.732 110.788 114.554 -0.058 0.000 3.060 129 T HA 0.227 4.578 4.350 0.002 0.000 0.249 129 T C 0.873 175.479 174.700 -0.156 0.000 1.079 129 T CA 0.083 62.128 62.100 -0.091 0.000 1.013 129 T CB -0.314 68.511 68.868 -0.073 0.000 0.975 129 T HN 0.459 nan 8.240 nan 0.000 0.518 130 M N 0.906 120.377 119.600 -0.214 0.000 2.653 130 M HA -0.228 4.253 4.480 0.002 0.000 0.203 130 M C 1.054 177.025 176.300 -0.549 0.000 0.502 130 M CA 1.030 56.008 55.300 -0.535 0.000 0.601 130 M CB -1.518 30.703 32.600 -0.632 0.000 2.228 130 M HN 0.568 nan 8.290 nan 0.000 0.711 131 E N 1.305 121.348 120.200 -0.262 0.000 2.150 131 E HA -0.050 4.301 4.350 0.002 0.000 0.193 131 E C 0.245 176.753 176.600 -0.154 0.000 0.985 131 E CA 1.057 57.370 56.400 -0.145 0.000 0.814 131 E CB 0.466 30.128 29.700 -0.062 0.000 0.752 131 E HN 0.548 nan 8.360 nan 0.000 0.466 132 K N -0.249 120.030 120.400 -0.203 0.000 2.375 132 K HA 0.358 4.679 4.320 0.002 0.000 0.249 132 K C -1.236 175.252 176.600 -0.187 0.000 0.942 132 K CA -0.701 55.536 56.287 -0.083 0.000 0.806 132 K CB 1.632 34.165 32.500 0.055 0.000 1.227 132 K HN -0.118 nan 8.250 nan 0.000 0.430 133 F N 0.768 120.848 119.950 0.217 0.000 2.470 133 F HA 0.621 5.149 4.527 0.001 0.000 0.329 133 F C 0.297 176.257 175.800 0.266 0.000 1.072 133 F CA -0.704 57.506 58.000 0.350 0.000 0.989 133 F CB 1.843 41.061 39.000 0.364 0.000 1.193 133 F HN 0.488 nan 8.300 nan 0.000 0.481 134 A N 0.972 124.134 122.820 0.569 0.000 2.380 134 A HA 0.847 5.167 4.320 0.002 0.000 0.315 134 A C -0.993 176.693 177.584 0.170 0.000 1.101 134 A CA -0.560 51.564 52.037 0.145 0.000 0.771 134 A CB 1.352 20.311 19.000 -0.067 0.000 1.287 134 A HN 0.616 nan 8.150 nan 0.000 0.436 135 S N -0.381 115.302 115.700 -0.029 0.000 2.536 135 S HA 0.532 5.003 4.470 0.002 0.000 0.287 135 S C -1.538 173.176 174.600 0.190 0.000 1.101 135 S CA -0.278 57.989 58.200 0.112 0.000 0.950 135 S CB 1.189 64.408 63.200 0.032 0.000 1.056 135 S HN 0.607 nan 8.310 nan 0.000 0.481 136 Y N 1.826 122.207 120.300 0.134 0.000 2.341 136 Y HA 0.462 5.013 4.550 0.002 0.000 0.340 136 Y C -0.753 175.255 175.900 0.180 0.000 0.997 136 Y CA -0.648 57.529 58.100 0.129 0.000 1.149 136 Y CB 0.455 38.980 38.460 0.108 0.000 1.171 136 Y HN 0.657 nan 8.280 nan 0.000 0.494 137 C N 8.547 127.800 119.300 -0.078 0.000 2.301 137 C HA 0.318 4.779 4.460 0.002 0.000 0.313 137 C C 0.651 175.585 174.990 -0.093 0.000 1.121 137 C CA -0.766 58.281 59.018 0.047 0.000 1.507 137 C CB -0.542 27.314 27.740 0.194 0.000 1.975 137 C HN 1.026 nan 8.230 nan 0.000 0.425 138 L N 2.680 123.902 121.223 -0.001 0.000 2.638 138 L HA 0.346 4.687 4.340 0.002 0.000 0.195 138 L C 1.278 178.226 176.870 0.130 0.000 1.065 138 L CA 1.375 56.231 54.840 0.027 0.000 0.859 138 L CB -0.390 41.729 42.059 0.100 0.000 1.269 138 L HN 0.508 nan 8.230 nan 0.000 0.484 139 T N 2.096 116.764 114.554 0.190 0.000 2.940 139 T HA 0.227 4.578 4.350 0.002 0.000 0.309 139 T C -0.227 174.591 174.700 0.198 0.000 1.056 139 T CA 0.161 62.383 62.100 0.203 0.000 1.137 139 T CB 0.297 69.317 68.868 0.253 0.000 0.976 139 T HN 0.289 nan 8.240 nan 0.000 0.547 140 E N 2.541 122.845 120.200 0.173 0.000 2.410 140 E HA 0.240 4.591 4.350 0.002 0.000 0.269 140 E C -1.986 174.696 176.600 0.137 0.000 0.937 140 E CA -2.335 54.146 56.400 0.135 0.000 0.793 140 E CB 1.705 31.463 29.700 0.098 0.000 1.314 140 E HN 0.184 nan 8.360 nan 0.000 0.447 141 P HA -0.148 nan 4.420 nan 0.000 0.216 141 P C 0.931 178.281 177.300 0.083 0.000 1.150 141 P CA 1.426 64.571 63.100 0.075 0.000 0.843 141 P CB 0.161 31.876 31.700 0.025 0.000 0.787 142 G N -2.485 106.355 108.800 0.067 0.000 3.126 142 G HA2 0.097 4.058 3.960 0.002 0.000 0.224 142 G HA3 0.097 4.058 3.960 0.002 0.000 0.224 142 G C -0.027 174.909 174.900 0.059 0.000 1.142 142 G CA 0.110 45.243 45.100 0.055 0.000 0.759 142 G HN 0.144 nan 8.290 nan 0.000 0.550 143 S N -0.372 115.376 115.700 0.080 0.000 2.721 143 S HA 0.580 5.051 4.470 0.002 0.000 0.264 143 S C 0.641 175.303 174.600 0.104 0.000 1.161 143 S CA -0.290 57.958 58.200 0.080 0.000 1.113 143 S CB 1.522 64.767 63.200 0.075 0.000 1.079 143 S HN 0.313 nan 8.310 nan 0.000 0.479 144 G N 1.613 110.465 108.800 0.086 0.000 2.463 144 G HA2 0.134 4.095 3.960 0.002 0.000 0.211 144 G HA3 0.134 4.095 3.960 0.002 0.000 0.211 144 G C 1.167 176.102 174.900 0.060 0.000 1.881 144 G CA -0.031 45.112 45.100 0.071 0.000 0.722 144 G HN 0.533 nan 8.290 nan 0.000 0.709 145 S N 0.698 116.420 115.700 0.038 0.000 2.383 145 S HA -0.054 4.417 4.470 0.002 0.000 0.227 145 S C 1.096 175.737 174.600 0.069 0.000 1.026 145 S CA 1.077 59.302 58.200 0.041 0.000 0.981 145 S CB -0.123 63.089 63.200 0.021 0.000 0.818 145 S HN 0.430 nan 8.310 nan 0.000 0.472 146 D N 1.286 121.722 120.400 0.059 0.000 2.713 146 D HA 0.457 5.098 4.640 0.002 0.000 0.229 146 D C 0.946 177.292 176.300 0.076 0.000 1.136 146 D CA -0.075 53.957 54.000 0.054 0.000 1.010 146 D CB 0.084 40.900 40.800 0.027 0.000 1.084 146 D HN 0.162 nan 8.370 nan 0.000 0.495 147 A N 2.067 124.975 122.820 0.147 0.000 1.972 147 A HA -0.058 4.263 4.320 0.002 0.000 0.219 147 A C 2.112 179.810 177.584 0.189 0.000 1.169 147 A CA 1.450 53.619 52.037 0.220 0.000 0.635 147 A CB -0.370 18.837 19.000 0.345 0.000 0.810 147 A HN 0.498 nan 8.150 nan 0.000 0.446 148 A N 0.173 122.994 122.820 0.002 0.000 2.239 148 A HA 0.114 4.435 4.320 0.002 0.000 0.209 148 A C 1.985 179.472 177.584 -0.162 0.000 1.171 148 A CA 1.460 53.298 52.037 -0.332 0.000 0.768 148 A CB -0.677 17.837 19.000 -0.811 0.000 0.790 148 A HN 0.950 nan 8.150 nan 0.000 0.478 149 S N -0.240 115.424 115.700 -0.059 0.000 2.597 149 S HA 0.318 4.789 4.470 0.002 0.000 0.224 149 S C 0.474 175.069 174.600 -0.008 0.000 0.955 149 S CA -0.252 57.925 58.200 -0.038 0.000 0.933 149 S CB -1.196 61.992 63.200 -0.020 0.000 0.788 149 S HN 0.559 nan 8.310 nan 0.000 0.488 150 L N -0.493 120.737 121.223 0.011 0.000 2.529 150 L HA 0.281 4.622 4.340 0.002 0.000 0.287 150 L C 0.805 177.678 176.870 0.006 0.000 1.241 150 L CA 0.278 55.134 54.840 0.027 0.000 0.857 150 L CB -0.096 41.989 42.059 0.044 0.000 1.113 150 L HN 0.110 nan 8.230 nan 0.000 0.504 151 L N 0.179 121.410 121.223 0.014 0.000 2.609 151 L HA 0.178 4.519 4.340 0.002 0.000 0.230 151 L C 0.842 177.710 176.870 -0.002 0.000 1.087 151 L CA -0.051 54.792 54.840 0.004 0.000 0.874 151 L CB -0.051 42.015 42.059 0.011 0.000 1.114 151 L HN 0.834 nan 8.230 nan 0.000 0.488 152 T N 1.841 116.398 114.554 0.004 0.000 2.822 152 T HA 0.055 4.406 4.350 0.002 0.000 0.288 152 T C 0.572 175.231 174.700 -0.067 0.000 0.991 152 T CA 0.166 62.256 62.100 -0.016 0.000 1.176 152 T CB 0.194 69.051 68.868 -0.019 0.000 0.951 152 T HN 0.335 nan 8.240 nan 0.000 0.526 153 S N 1.922 117.584 115.700 -0.064 0.000 2.608 153 S HA 0.778 5.249 4.470 0.002 0.000 0.291 153 S C -0.420 174.116 174.600 -0.106 0.000 1.146 153 S CA -1.060 57.097 58.200 -0.071 0.000 1.043 153 S CB 1.909 65.090 63.200 -0.031 0.000 1.037 153 S HN 0.860 nan 8.310 nan 0.000 0.520 154 A N 1.860 124.618 122.820 -0.103 0.000 2.522 154 A HA 0.593 4.914 4.320 0.002 0.000 0.285 154 A C -0.413 177.219 177.584 0.080 0.000 1.198 154 A CA -0.757 51.221 52.037 -0.098 0.000 0.742 154 A CB 0.572 19.357 19.000 -0.360 0.000 1.176 154 A HN 0.831 nan 8.150 nan 0.000 0.444 155 K N 2.496 122.977 120.400 0.134 0.000 2.211 155 K HA 0.333 4.654 4.320 0.002 0.000 0.275 155 K C -0.150 176.562 176.600 0.187 0.000 1.024 155 K CA -0.508 55.867 56.287 0.147 0.000 0.887 155 K CB 0.841 33.382 32.500 0.068 0.000 1.084 155 K HN 0.647 nan 8.250 nan 0.000 0.463 156 K N 3.204 123.683 120.400 0.131 0.000 2.350 156 K HA -0.017 4.304 4.320 0.002 0.000 0.279 156 K C -0.883 175.689 176.600 -0.047 0.000 1.027 156 K CA 0.083 56.324 56.287 -0.078 0.000 0.969 156 K CB 0.708 33.103 32.500 -0.175 0.000 0.954 156 K HN 0.644 nan 8.250 nan 0.000 0.474 157 Q N 3.608 123.370 119.800 -0.063 0.000 2.650 157 Q HA 0.254 4.595 4.340 0.002 0.000 0.239 157 Q C -0.218 175.772 176.000 -0.017 0.000 0.893 157 Q CA 0.143 55.932 55.803 -0.023 0.000 0.755 157 Q CB 0.951 29.690 28.738 0.002 0.000 1.349 157 Q HN 0.992 nan 8.270 nan 0.000 0.461 158 G N 3.540 112.321 108.800 -0.031 0.000 2.536 158 G HA2 -0.342 3.619 3.960 0.002 0.000 0.280 158 G HA3 -0.342 3.619 3.960 0.002 0.000 0.280 158 G C -0.019 174.859 174.900 -0.037 0.000 1.152 158 G CA 0.349 45.441 45.100 -0.014 0.000 0.970 158 G HN 0.816 nan 8.290 nan 0.000 0.549 159 D N 0.912 121.327 120.400 0.024 0.000 2.491 159 D HA 0.392 5.033 4.640 0.002 0.000 0.228 159 D C 0.485 176.690 176.300 -0.158 0.000 1.183 159 D CA 0.213 54.175 54.000 -0.062 0.000 0.827 159 D CB -0.178 40.598 40.800 -0.040 0.000 0.989 159 D HN 0.632 nan 8.370 nan 0.000 0.494 160 H N -1.168 117.812 119.070 -0.149 0.000 2.865 160 H HA 0.464 5.021 4.556 0.002 0.000 0.372 160 H C -1.295 173.927 175.328 -0.176 0.000 1.173 160 H CA -0.625 55.358 56.048 -0.109 0.000 1.147 160 H CB 1.349 31.094 29.762 -0.027 0.000 1.805 160 H HN -0.088 nan 8.280 nan 0.000 0.553 161 Y N 1.115 121.467 120.300 0.088 0.000 2.377 161 Y HA 0.338 4.889 4.550 0.001 0.000 0.339 161 Y C -0.348 175.571 175.900 0.031 0.000 1.011 161 Y CA -0.907 57.208 58.100 0.025 0.000 1.093 161 Y CB 1.248 39.691 38.460 -0.030 0.000 1.201 161 Y HN 0.329 nan 8.280 nan 0.000 0.455 162 I N 5.290 125.968 120.570 0.180 0.000 2.307 162 I HA 0.191 4.362 4.170 0.002 0.000 0.289 162 I C -0.712 175.430 176.117 0.042 0.000 1.021 162 I CA -0.758 60.597 61.300 0.092 0.000 1.224 162 I CB 0.543 38.579 38.000 0.060 0.000 1.376 162 I HN 0.406 nan 8.210 nan 0.000 0.470 163 L N 7.604 128.822 121.223 -0.008 0.000 2.325 163 L HA 0.462 4.803 4.340 0.002 0.000 0.279 163 L C 0.190 177.056 176.870 -0.008 0.000 1.054 163 L CA 0.069 54.843 54.840 -0.110 0.000 0.804 163 L CB 0.592 42.422 42.059 -0.382 0.000 1.200 163 L HN 0.460 nan 8.230 nan 0.000 0.436 164 N N 1.951 120.646 118.700 -0.008 0.000 2.454 164 N HA 0.763 5.504 4.740 0.002 0.000 0.291 164 N C -0.409 175.146 175.510 0.076 0.000 1.079 164 N CA -0.082 53.005 53.050 0.063 0.000 0.893 164 N CB 2.503 41.008 38.487 0.031 0.000 1.512 164 N HN 0.764 nan 8.380 nan 0.000 0.497 165 G N 0.292 109.181 108.800 0.148 0.000 2.352 165 G HA2 0.301 4.262 3.960 0.002 0.000 0.283 165 G HA3 0.301 4.262 3.960 0.002 0.000 0.283 165 G C -1.802 173.205 174.900 0.179 0.000 1.308 165 G CA -0.331 44.850 45.100 0.135 0.000 0.892 165 G HN 0.778 nan 8.290 nan 0.000 0.504 166 S N -0.660 115.121 115.700 0.135 0.000 2.537 166 S HA 0.804 5.275 4.470 0.002 0.000 0.270 166 S C -1.422 173.229 174.600 0.086 0.000 1.142 166 S CA -0.919 57.315 58.200 0.055 0.000 0.870 166 S CB 2.627 65.813 63.200 -0.024 0.000 1.112 166 S HN 0.697 nan 8.310 nan 0.000 0.466 167 K N 0.950 121.386 120.400 0.060 0.000 2.208 167 K HA 0.898 5.219 4.320 0.002 0.000 0.247 167 K C -0.361 176.279 176.600 0.067 0.000 0.953 167 K CA -0.641 55.711 56.287 0.109 0.000 0.837 167 K CB 2.001 34.601 32.500 0.166 0.000 1.131 167 K HN 0.954 nan 8.250 nan 0.000 0.431 168 A N 0.731 123.625 122.820 0.124 0.000 2.384 168 A HA 0.736 5.056 4.320 0.002 0.000 0.312 168 A C -0.701 177.036 177.584 0.256 0.000 1.113 168 A CA -0.643 51.423 52.037 0.048 0.000 0.779 168 A CB 0.163 19.136 19.000 -0.045 0.000 1.307 168 A HN 0.699 nan 8.150 nan 0.000 0.436 169 F N -0.740 119.259 119.950 0.082 0.000 3.069 169 F HA -0.179 4.349 4.527 0.001 0.000 0.285 169 F C 0.417 176.303 175.800 0.143 0.000 0.827 169 F CA 0.001 58.059 58.000 0.097 0.000 1.108 169 F CB -1.574 37.475 39.000 0.082 0.000 1.252 169 F HN 0.394 nan 8.300 nan 0.000 0.483 170 I N 0.918 121.659 120.570 0.284 0.000 2.578 170 I HA -0.013 4.158 4.170 0.002 0.000 0.286 170 I C 0.997 177.270 176.117 0.260 0.000 1.126 170 I CA 0.222 61.698 61.300 0.293 0.000 1.380 170 I CB -0.001 38.176 38.000 0.295 0.000 1.408 170 I HN 0.015 nan 8.210 nan 0.000 0.532 171 S N 5.200 121.085 115.700 0.307 0.000 2.510 171 S HA 0.384 4.854 4.470 0.002 0.000 0.279 171 S C 1.274 175.983 174.600 0.181 0.000 1.284 171 S CA 0.319 58.687 58.200 0.281 0.000 1.059 171 S CB 0.921 64.376 63.200 0.426 0.000 0.901 171 S HN 1.042 nan 8.310 nan 0.000 0.491 172 G N 2.064 110.799 108.800 -0.108 0.000 2.199 172 G HA2 -0.203 3.757 3.960 0.002 0.000 0.254 172 G HA3 -0.203 3.757 3.960 0.002 0.000 0.254 172 G C 0.278 174.986 174.900 -0.320 0.000 0.982 172 G CA -0.156 44.685 45.100 -0.433 0.000 0.632 172 G HN 1.244 nan 8.290 nan 0.000 0.529 173 A N -0.194 122.580 122.820 -0.076 0.000 2.565 173 A HA 0.586 4.907 4.320 0.002 0.000 0.237 173 A C 2.140 179.469 177.584 -0.425 0.000 1.053 173 A CA 2.354 54.404 52.037 0.021 0.000 0.755 173 A CB -0.132 18.982 19.000 0.190 0.000 0.980 173 A HN 2.464 nan 8.150 nan 0.000 0.506 174 G N 1.297 109.585 108.800 -0.854 0.000 2.420 174 G HA2 -0.239 3.722 3.960 0.002 0.000 0.221 174 G HA3 -0.239 3.722 3.960 0.002 0.000 0.221 174 G C 0.864 175.448 174.900 -0.527 0.000 1.117 174 G CA 0.611 45.065 45.100 -1.077 0.000 0.657 174 G HN 0.649 nan 8.290 nan 0.000 0.512 175 E N 1.059 120.974 120.200 -0.475 0.000 2.140 175 E HA 0.189 4.540 4.350 0.002 0.000 0.191 175 E C 1.406 177.918 176.600 -0.145 0.000 0.973 175 E CA 0.679 56.839 56.400 -0.400 0.000 0.829 175 E CB -0.145 29.002 29.700 -0.920 0.000 0.781 175 E HN 0.448 nan 8.360 nan 0.000 0.466 176 S N 1.696 117.306 115.700 -0.150 0.000 2.568 176 S HA 0.003 4.474 4.470 0.002 0.000 0.282 176 S C 0.661 175.287 174.600 0.043 0.000 1.338 176 S CA -0.032 58.143 58.200 -0.042 0.000 1.045 176 S CB 0.707 63.697 63.200 -0.351 0.000 0.873 176 S HN 0.125 nan 8.310 nan 0.000 0.516 177 D N 0.200 120.663 120.400 0.106 0.000 2.388 177 D HA 0.179 4.820 4.640 0.002 0.000 0.208 177 D C -0.147 176.263 176.300 0.182 0.000 1.035 177 D CA 0.579 54.700 54.000 0.202 0.000 0.875 177 D CB 0.382 41.298 40.800 0.194 0.000 0.984 177 D HN 0.259 nan 8.370 nan 0.000 0.508 178 I N 1.515 122.078 120.570 -0.012 0.000 2.389 178 I HA 0.208 4.379 4.170 0.002 0.000 0.288 178 I C -0.949 175.025 176.117 -0.239 0.000 0.999 178 I CA -0.675 60.604 61.300 -0.035 0.000 1.129 178 I CB 0.751 38.719 38.000 -0.053 0.000 1.288 178 I HN -0.175 nan 8.210 nan 0.000 0.444 179 Y N 4.986 125.323 120.300 0.062 0.000 2.328 179 Y HA 0.388 4.940 4.550 0.002 0.000 0.333 179 Y C 0.308 176.206 175.900 -0.003 0.000 0.958 179 Y CA -0.909 57.244 58.100 0.088 0.000 1.167 179 Y CB 1.833 40.397 38.460 0.173 0.000 1.151 179 Y HN 0.190 nan 8.280 nan 0.000 0.470 180 V N 5.687 125.636 119.914 0.059 0.000 2.356 180 V HA 0.227 4.348 4.120 0.002 0.000 0.258 180 V C -0.201 175.848 176.094 -0.075 0.000 1.065 180 V CA -0.598 61.675 62.300 -0.045 0.000 0.935 180 V CB 0.208 32.003 31.823 -0.047 0.000 1.061 180 V HN 0.505 nan 8.190 nan 0.000 0.484 181 V N 6.604 126.476 119.914 -0.070 0.000 2.398 181 V HA 0.439 4.560 4.120 0.002 0.000 0.286 181 V C 0.135 176.127 176.094 -0.171 0.000 1.026 181 V CA -0.671 61.573 62.300 -0.093 0.000 0.868 181 V CB 1.580 33.353 31.823 -0.084 0.000 0.982 181 V HN 0.742 nan 8.190 nan 0.000 0.443 182 M N 5.156 124.657 119.600 -0.166 0.000 2.084 182 M HA 0.430 4.911 4.480 0.002 0.000 0.351 182 M C -0.458 175.768 176.300 -0.123 0.000 1.240 182 M CA 0.444 55.661 55.300 -0.139 0.000 1.083 182 M CB 0.345 32.885 32.600 -0.100 0.000 1.593 182 M HN 0.776 nan 8.290 nan 0.000 0.463 183 C N 1.967 121.170 119.300 -0.163 0.000 2.848 183 C HA 0.676 5.137 4.460 0.002 0.000 0.317 183 C C 0.055 174.959 174.990 -0.143 0.000 1.260 183 C CA -1.291 57.620 59.018 -0.178 0.000 1.656 183 C CB 2.280 29.849 27.740 -0.286 0.000 2.174 183 C HN 0.787 nan 8.230 nan 0.000 0.479 184 R N 0.706 121.135 120.500 -0.118 0.000 2.198 184 R HA 0.394 4.735 4.340 0.002 0.000 0.339 184 R C 0.866 177.108 176.300 -0.096 0.000 1.020 184 R CA 0.267 56.314 56.100 -0.088 0.000 0.864 184 R CB 0.691 30.957 30.300 -0.057 0.000 1.105 184 R HN 1.037 nan 8.270 nan 0.000 0.463 185 T N -0.063 114.435 114.554 -0.094 0.000 3.015 185 T HA 0.265 4.616 4.350 0.002 0.000 0.250 185 T C 0.917 175.612 174.700 -0.008 0.000 1.057 185 T CA 0.288 62.352 62.100 -0.059 0.000 1.066 185 T CB 0.786 69.605 68.868 -0.081 0.000 0.959 185 T HN 0.536 nan 8.240 nan 0.000 0.488 186 G N 0.689 109.477 108.800 -0.020 0.000 3.356 186 G HA2 0.642 4.603 3.960 0.002 0.000 0.178 186 G HA3 0.642 4.603 3.960 0.002 0.000 0.178 186 G C 0.322 175.212 174.900 -0.016 0.000 1.175 186 G CA -0.222 44.873 45.100 -0.009 0.000 0.840 186 G HN 0.478 nan 8.290 nan 0.000 0.658 187 G N 0.183 108.972 108.800 -0.019 0.000 2.535 187 G HA2 0.565 4.526 3.960 0.002 0.000 0.282 187 G HA3 0.565 4.526 3.960 0.002 0.000 0.282 187 G C -2.128 172.751 174.900 -0.035 0.000 1.350 187 G CA -0.684 44.403 45.100 -0.023 0.000 1.039 187 G HN 0.513 nan 8.290 nan 0.000 0.509 188 P HA 0.419 nan 4.420 nan 0.000 0.274 188 P C 0.527 177.783 177.300 -0.073 0.000 1.246 188 P CA 1.004 64.074 63.100 -0.050 0.000 0.795 188 P CB 0.771 32.446 31.700 -0.041 0.000 1.006 189 G N 1.393 110.133 108.800 -0.101 0.000 2.782 189 G HA2 -0.165 3.796 3.960 0.002 0.000 0.228 189 G HA3 -0.165 3.796 3.960 0.002 0.000 0.228 189 G C -2.146 172.626 174.900 -0.214 0.000 1.372 189 G CA -0.266 44.741 45.100 -0.156 0.000 0.862 189 G HN 0.299 nan 8.290 nan 0.000 0.547 190 P HA -0.046 nan 4.420 nan 0.000 0.216 190 P C 1.750 178.977 177.300 -0.121 0.000 1.153 190 P CA 1.967 64.823 63.100 -0.407 0.000 0.858 190 P CB -0.050 31.372 31.700 -0.464 0.000 0.789 191 K N -1.183 119.168 120.400 -0.083 0.000 2.442 191 K HA 0.016 4.337 4.320 0.002 0.000 0.198 191 K C 1.848 178.431 176.600 -0.028 0.000 1.042 191 K CA 1.168 57.436 56.287 -0.032 0.000 0.958 191 K CB -0.615 31.869 32.500 -0.026 0.000 0.766 191 K HN 0.192 nan 8.250 nan 0.000 0.474 192 G N 0.615 109.388 108.800 -0.044 0.000 3.337 192 G HA2 0.178 4.139 3.960 0.002 0.000 0.246 192 G HA3 0.178 4.139 3.960 0.002 0.000 0.246 192 G C 0.231 175.106 174.900 -0.041 0.000 1.131 192 G CA -0.337 44.740 45.100 -0.037 0.000 0.773 192 G HN 0.026 nan 8.290 nan 0.000 0.544 193 I N 0.950 121.503 120.570 -0.028 0.000 2.437 193 I HA 0.411 4.582 4.170 0.002 0.000 0.298 193 I C -0.202 175.890 176.117 -0.041 0.000 0.984 193 I CA -0.338 60.948 61.300 -0.024 0.000 1.214 193 I CB 2.048 40.076 38.000 0.047 0.000 1.365 193 I HN -0.114 nan 8.210 nan 0.000 0.469 194 S N 3.572 119.214 115.700 -0.096 0.000 2.599 194 S HA 0.399 4.870 4.470 0.002 0.000 0.294 194 S C -1.184 173.321 174.600 -0.158 0.000 1.094 194 S CA -0.553 57.569 58.200 -0.131 0.000 0.931 194 S CB 2.134 65.221 63.200 -0.189 0.000 1.093 194 S HN 0.728 nan 8.310 nan 0.000 0.488 195 C N 3.231 122.439 119.300 -0.153 0.000 2.303 195 C HA 0.816 5.277 4.460 0.002 0.000 0.326 195 C C -0.352 174.545 174.990 -0.156 0.000 1.285 195 C CA -0.507 58.417 59.018 -0.156 0.000 1.675 195 C CB -1.618 26.035 27.740 -0.144 0.000 2.289 195 C HN 0.849 nan 8.230 nan 0.000 0.512 196 I N 6.267 126.734 120.570 -0.173 0.000 2.619 196 I HA 0.507 4.678 4.170 0.002 0.000 0.292 196 I C -0.835 175.205 176.117 -0.128 0.000 1.100 196 I CA -0.479 60.731 61.300 -0.151 0.000 1.043 196 I CB 2.087 39.958 38.000 -0.215 0.000 1.239 196 I HN 0.453 nan 8.210 nan 0.000 0.420 197 V N 7.662 127.499 119.914 -0.129 0.000 2.461 197 V HA 0.294 4.415 4.120 0.002 0.000 0.275 197 V C -0.138 175.921 176.094 -0.058 0.000 1.047 197 V CA -0.277 61.908 62.300 -0.190 0.000 0.955 197 V CB 1.308 32.802 31.823 -0.548 0.000 0.988 197 V HN 0.435 nan 8.190 nan 0.000 0.471 198 V N 5.161 125.106 119.914 0.053 0.000 2.495 198 V HA 0.424 4.545 4.120 0.002 0.000 0.298 198 V C -0.036 176.213 176.094 0.258 0.000 1.031 198 V CA -0.800 61.594 62.300 0.156 0.000 0.871 198 V CB 1.816 33.767 31.823 0.213 0.000 0.988 198 V HN 0.884 nan 8.190 nan 0.000 0.432 199 E N 2.755 123.100 120.200 0.241 0.000 2.216 199 E HA 0.328 4.679 4.350 0.002 0.000 0.279 199 E C -0.402 176.373 176.600 0.291 0.000 0.997 199 E CA -0.796 55.777 56.400 0.289 0.000 0.817 199 E CB 1.977 31.835 29.700 0.263 0.000 1.096 199 E HN 0.519 nan 8.360 nan 0.000 0.393 200 K N 0.763 121.388 120.400 0.374 0.000 2.485 200 K HA 0.013 4.334 4.320 0.002 0.000 0.277 200 K C 0.753 177.486 176.600 0.222 0.000 0.990 200 K CA 1.256 57.752 56.287 0.348 0.000 0.994 200 K CB 0.152 32.892 32.500 0.400 0.000 0.906 200 K HN 0.761 nan 8.250 nan 0.000 0.488 201 G N 2.240 111.145 108.800 0.174 0.000 2.213 201 G HA2 -0.224 3.737 3.960 0.002 0.000 0.236 201 G HA3 -0.224 3.737 3.960 0.002 0.000 0.236 201 G C 0.057 175.013 174.900 0.094 0.000 0.991 201 G CA 0.185 45.360 45.100 0.124 0.000 0.629 201 G HN 0.662 nan 8.290 nan 0.000 0.517 202 T N 3.750 118.363 114.554 0.098 0.000 2.853 202 T HA 0.454 4.805 4.350 0.002 0.000 0.298 202 T C -1.988 172.739 174.700 0.045 0.000 0.978 202 T CA -0.164 61.987 62.100 0.086 0.000 1.152 202 T CB 1.357 70.291 68.868 0.111 0.000 0.914 202 T HN 0.133 nan 8.240 nan 0.000 0.539 203 P HA 0.267 nan 4.420 nan 0.000 0.265 203 P C 1.025 178.331 177.300 0.010 0.000 1.193 203 P CA 0.637 63.746 63.100 0.016 0.000 0.765 203 P CB 0.404 32.114 31.700 0.016 0.000 0.823 204 G N 1.497 110.285 108.800 -0.020 0.000 2.194 204 G HA2 -0.213 3.748 3.960 0.002 0.000 0.236 204 G HA3 -0.213 3.748 3.960 0.002 0.000 0.236 204 G C -0.379 174.474 174.900 -0.078 0.000 0.987 204 G CA -0.235 44.852 45.100 -0.022 0.000 0.635 204 G HN 0.585 nan 8.290 nan 0.000 0.520 205 L N 2.578 123.717 121.223 -0.140 0.000 2.272 205 L HA 0.825 5.166 4.340 0.002 0.000 0.289 205 L C 0.307 176.866 176.870 -0.519 0.000 1.032 205 L CA 0.056 54.679 54.840 -0.362 0.000 0.810 205 L CB 1.633 43.508 42.059 -0.306 0.000 1.205 205 L HN 0.752 nan 8.230 nan 0.000 0.422 206 S N 3.078 118.332 115.700 -0.743 0.000 2.651 206 S HA 0.792 5.263 4.470 0.002 0.000 0.279 206 S C -0.911 173.091 174.600 -0.995 0.000 1.148 206 S CA -0.737 57.054 58.200 -0.681 0.000 0.837 206 S CB 1.269 64.282 63.200 -0.313 0.000 1.138 206 S HN 0.329 nan 8.310 nan 0.000 0.478 207 F N -0.006 119.838 119.950 -0.177 0.000 2.577 207 F HA 0.769 5.297 4.527 0.002 0.000 0.318 207 F C 1.055 176.780 175.800 -0.125 0.000 1.065 207 F CA -0.526 57.374 58.000 -0.166 0.000 0.929 207 F CB 1.783 40.703 39.000 -0.133 0.000 1.237 207 F HN 0.987 nan 8.300 nan 0.000 0.468 208 G N 0.437 109.274 108.800 0.060 0.000 2.535 208 G HA2 0.397 4.358 3.960 0.002 0.000 0.282 208 G HA3 0.397 4.358 3.960 0.002 0.000 0.282 208 G C -0.778 174.130 174.900 0.013 0.000 1.350 208 G CA -0.964 44.137 45.100 0.001 0.000 1.039 208 G HN 0.747 nan 8.290 nan 0.000 0.509 209 K N -0.591 119.800 120.400 -0.016 0.000 2.336 209 K HA 0.185 4.506 4.320 0.002 0.000 0.262 209 K C 0.016 176.601 176.600 -0.025 0.000 0.992 209 K CA -0.344 55.931 56.287 -0.019 0.000 0.927 209 K CB 0.801 33.286 32.500 -0.026 0.000 0.956 209 K HN 0.311 nan 8.250 nan 0.000 0.495 210 K N 2.220 122.602 120.400 -0.030 0.000 2.338 210 K HA -0.004 4.317 4.320 0.002 0.000 0.290 210 K C -0.542 176.046 176.600 -0.021 0.000 1.069 210 K CA -0.234 56.032 56.287 -0.035 0.000 0.941 210 K CB 0.492 32.965 32.500 -0.046 0.000 1.023 210 K HN 0.481 nan 8.250 nan 0.000 0.477 211 E N 3.477 123.669 120.200 -0.014 0.000 2.413 211 E HA 0.014 4.365 4.350 0.002 0.000 0.263 211 E C -0.357 176.255 176.600 0.020 0.000 1.015 211 E CA 0.175 56.573 56.400 -0.003 0.000 0.916 211 E CB 0.666 30.366 29.700 0.000 0.000 0.947 211 E HN 0.333 nan 8.360 nan 0.000 0.440 212 K N 2.890 123.301 120.400 0.019 0.000 2.201 212 K HA 0.315 4.636 4.320 0.002 0.000 0.278 212 K C 0.161 176.788 176.600 0.045 0.000 1.027 212 K CA -0.207 56.097 56.287 0.029 0.000 0.909 212 K CB 1.168 33.679 32.500 0.018 0.000 1.062 212 K HN 0.371 nan 8.250 nan 0.000 0.465 213 K N 0.653 121.088 120.400 0.059 0.000 2.433 213 K HA 0.322 4.643 4.320 0.002 0.000 0.252 213 K C 1.022 177.656 176.600 0.057 0.000 1.015 213 K CA -0.923 55.406 56.287 0.069 0.000 0.860 213 K CB 1.405 33.967 32.500 0.104 0.000 1.359 213 K HN -0.036 nan 8.250 nan 0.000 0.452 214 V N 0.397 120.337 119.914 0.044 0.000 2.427 214 V HA -0.065 4.056 4.120 0.002 0.000 0.248 214 V C 0.952 177.080 176.094 0.057 0.000 1.051 214 V CA 2.072 64.392 62.300 0.032 0.000 1.048 214 V CB -0.229 31.600 31.823 0.010 0.000 0.666 214 V HN 0.942 nan 8.190 nan 0.000 0.456 215 G N -4.632 104.224 108.800 0.093 0.000 2.815 215 G HA2 0.435 4.396 3.960 0.002 0.000 0.305 215 G HA3 0.435 4.396 3.960 0.002 0.000 0.305 215 G C -1.365 173.732 174.900 0.328 0.000 1.277 215 G CA -0.266 44.939 45.100 0.175 0.000 0.795 215 G HN -0.033 nan 8.290 nan 0.000 0.528 216 W N 0.254 121.605 121.300 0.084 0.000 5.271 216 W HA -0.152 4.509 4.660 0.002 0.000 0.364 216 W C 1.169 177.740 176.519 0.087 0.000 1.342 216 W CA -0.140 57.269 57.345 0.107 0.000 0.899 216 W CB -1.753 27.780 29.460 0.121 0.000 2.450 216 W HN 0.521 nan 8.180 nan 0.000 1.508 217 N N -0.206 118.637 118.700 0.237 0.000 2.381 217 N HA -0.098 4.643 4.740 0.002 0.000 0.182 217 N C 1.925 177.499 175.510 0.107 0.000 1.025 217 N CA 1.576 54.717 53.050 0.151 0.000 0.888 217 N CB -0.467 38.090 38.487 0.118 0.000 0.965 217 N HN 0.408 nan 8.380 nan 0.000 0.438 218 S N -0.112 115.647 115.700 0.098 0.000 2.555 218 S HA -0.024 4.447 4.470 0.002 0.000 0.230 218 S C 0.531 175.142 174.600 0.019 0.000 0.978 218 S CA 0.092 58.313 58.200 0.035 0.000 0.934 218 S CB -0.091 63.113 63.200 0.008 0.000 0.766 218 S HN 0.296 nan 8.310 nan 0.000 0.533 219 Q N 2.531 122.349 119.800 0.030 0.000 2.322 219 Q HA 0.508 4.849 4.340 0.002 0.000 0.265 219 Q C -2.901 173.060 176.000 -0.065 0.000 0.985 219 Q CA -2.791 52.997 55.803 -0.025 0.000 0.849 219 Q CB 1.612 30.344 28.738 -0.009 0.000 1.274 219 Q HN 0.209 nan 8.270 nan 0.000 0.449 220 P HA 0.036 nan 4.420 nan 0.000 0.275 220 P C -0.772 176.474 177.300 -0.089 0.000 1.227 220 P CA -0.166 62.818 63.100 -0.192 0.000 0.781 220 P CB 0.999 32.487 31.700 -0.353 0.000 0.906 221 T N 4.496 119.048 114.554 -0.003 0.000 2.815 221 T HA 0.491 4.841 4.350 0.002 0.000 0.289 221 T C -0.002 174.716 174.700 0.029 0.000 1.000 221 T CA -0.611 61.533 62.100 0.073 0.000 0.958 221 T CB 0.842 69.802 68.868 0.152 0.000 0.944 221 T HN 0.381 nan 8.240 nan 0.000 0.442 222 R N 1.159 121.684 120.500 0.043 0.000 2.739 222 R HA 0.793 5.134 4.340 0.002 0.000 0.271 222 R C -0.834 175.500 176.300 0.056 0.000 1.010 222 R CA -1.186 54.931 56.100 0.029 0.000 0.897 222 R CB 1.592 31.910 30.300 0.031 0.000 1.236 222 R HN 0.636 nan 8.270 nan 0.000 0.466 223 A N 1.228 124.050 122.820 0.004 0.000 2.351 223 A HA 0.485 4.806 4.320 0.002 0.000 0.257 223 A C -0.252 177.320 177.584 -0.019 0.000 1.087 223 A CA -0.329 51.691 52.037 -0.029 0.000 0.798 223 A CB 0.630 19.579 19.000 -0.084 0.000 1.033 223 A HN 0.329 nan 8.150 nan 0.000 0.488 224 V N 3.215 123.060 119.914 -0.115 0.000 2.409 224 V HA 0.385 4.506 4.120 0.002 0.000 0.291 224 V C -0.416 175.313 176.094 -0.608 0.000 1.020 224 V CA -0.045 62.023 62.300 -0.386 0.000 0.848 224 V CB 0.987 32.618 31.823 -0.320 0.000 0.990 224 V HN 0.684 nan 8.190 nan 0.000 0.430 225 I N 5.041 125.156 120.570 -0.758 0.000 2.441 225 I HA 0.554 4.724 4.170 0.002 0.000 0.295 225 I C -0.948 174.700 176.117 -0.782 0.000 0.994 225 I CA -0.271 60.668 61.300 -0.601 0.000 1.144 225 I CB 1.681 39.478 38.000 -0.337 0.000 1.314 225 I HN 0.389 nan 8.210 nan 0.000 0.445 226 F N 3.562 123.421 119.950 -0.153 0.000 2.449 226 F HA 0.482 5.010 4.527 0.001 0.000 0.342 226 F C 0.006 175.751 175.800 -0.091 0.000 1.127 226 F CA -0.562 57.360 58.000 -0.131 0.000 0.975 226 F CB 1.427 40.365 39.000 -0.103 0.000 1.146 226 F HN 0.371 nan 8.300 nan 0.000 0.444 227 E N 3.168 123.408 120.200 0.068 0.000 2.267 227 E HA 0.170 4.521 4.350 0.002 0.000 0.248 227 E C -1.182 175.439 176.600 0.036 0.000 0.899 227 E CA -0.641 55.778 56.400 0.031 0.000 0.764 227 E CB 1.069 30.760 29.700 -0.015 0.000 1.227 227 E HN 0.542 nan 8.360 nan 0.000 0.421 228 D N 1.096 121.522 120.400 0.043 0.000 2.686 228 D HA -0.200 4.441 4.640 0.002 0.000 0.235 228 D C -0.524 175.802 176.300 0.044 0.000 1.160 228 D CA 0.659 54.679 54.000 0.034 0.000 0.645 228 D CB -1.281 39.528 40.800 0.015 0.000 1.039 228 D HN 0.362 nan 8.370 nan 0.000 0.423 229 C N 1.140 120.485 119.300 0.075 0.000 2.442 229 C HA 0.554 5.015 4.460 0.002 0.000 0.362 229 C C 1.008 176.051 174.990 0.088 0.000 1.242 229 C CA -0.205 58.871 59.018 0.096 0.000 1.741 229 C CB -1.008 26.851 27.740 0.198 0.000 2.378 229 C HN 0.445 nan 8.230 nan 0.000 0.549 230 A N 6.337 129.210 122.820 0.089 0.000 2.347 230 A HA 0.596 4.916 4.320 0.002 0.000 0.287 230 A C -0.311 177.425 177.584 0.253 0.000 1.199 230 A CA -0.152 51.967 52.037 0.137 0.000 0.851 230 A CB 0.267 19.281 19.000 0.022 0.000 1.118 230 A HN 0.882 nan 8.150 nan 0.000 0.525 231 V N 5.086 125.166 119.914 0.278 0.000 2.540 231 V HA 0.347 4.468 4.120 0.002 0.000 0.302 231 V C -2.485 173.666 176.094 0.095 0.000 1.035 231 V CA -1.976 60.451 62.300 0.212 0.000 0.873 231 V CB 1.942 33.837 31.823 0.120 0.000 0.992 231 V HN 0.727 nan 8.190 nan 0.000 0.428 232 P HA 0.049 nan 4.420 nan 0.000 0.264 232 P C 0.975 178.209 177.300 -0.109 0.000 1.193 232 P CA 0.248 63.108 63.100 -0.400 0.000 0.763 232 P CB 0.706 32.271 31.700 -0.225 0.000 0.810 233 V N 3.484 123.285 119.914 -0.188 0.000 2.594 233 V HA -0.251 3.870 4.120 0.002 0.000 0.253 233 V C 2.150 178.269 176.094 0.041 0.000 1.069 233 V CA 2.451 64.707 62.300 -0.072 0.000 1.082 233 V CB -1.383 30.267 31.823 -0.289 0.000 0.680 233 V HN 0.665 nan 8.190 nan 0.000 0.469 234 A N 0.026 122.836 122.820 -0.016 0.000 2.216 234 A HA -0.111 4.210 4.320 0.002 0.000 0.214 234 A C 1.758 179.401 177.584 0.099 0.000 1.160 234 A CA 1.297 53.351 52.037 0.029 0.000 0.725 234 A CB -0.527 18.472 19.000 -0.001 0.000 0.784 234 A HN 0.581 nan 8.150 nan 0.000 0.472 235 N N -0.555 118.216 118.700 0.119 0.000 2.336 235 N HA 0.045 4.786 4.740 0.002 0.000 0.189 235 N C 0.587 176.154 175.510 0.096 0.000 1.113 235 N CA 0.086 53.233 53.050 0.161 0.000 0.858 235 N CB -0.058 38.513 38.487 0.140 0.000 0.970 235 N HN 0.471 nan 8.380 nan 0.000 0.471 236 R N 1.470 122.034 120.500 0.106 0.000 2.347 236 R HA 0.120 4.461 4.340 0.002 0.000 0.304 236 R C -0.557 175.770 176.300 0.044 0.000 1.072 236 R CA -0.214 55.919 56.100 0.056 0.000 0.980 236 R CB 0.262 30.636 30.300 0.122 0.000 0.986 236 R HN -0.075 nan 8.270 nan 0.000 0.448 237 I N 4.925 125.495 120.570 -0.000 0.000 2.312 237 I HA 0.269 4.440 4.170 0.002 0.000 0.291 237 I C 1.129 177.244 176.117 -0.003 0.000 1.031 237 I CA 0.683 61.993 61.300 0.016 0.000 1.293 237 I CB 0.041 38.040 38.000 -0.003 0.000 1.403 237 I HN 0.971 nan 8.210 nan 0.000 0.484 238 G N 5.591 114.413 108.800 0.036 0.000 2.760 238 G HA2 -0.147 3.814 3.960 0.002 0.000 0.246 238 G HA3 -0.147 3.814 3.960 0.002 0.000 0.246 238 G C -0.144 174.766 174.900 0.017 0.000 1.359 238 G CA -0.235 44.879 45.100 0.024 0.000 0.861 238 G HN 0.879 nan 8.290 nan 0.000 0.541 239 S N -0.611 115.097 115.700 0.012 0.000 2.669 239 S HA 0.610 5.081 4.470 0.002 0.000 0.270 239 S C 0.224 174.829 174.600 0.007 0.000 1.225 239 S CA -0.061 58.151 58.200 0.021 0.000 0.991 239 S CB 1.487 64.702 63.200 0.024 0.000 0.987 239 S HN 0.796 nan 8.310 nan 0.000 0.552 240 E N 0.120 120.335 120.200 0.026 0.000 2.376 240 E HA 0.381 4.732 4.350 0.002 0.000 0.266 240 E C 1.093 177.693 176.600 -0.000 0.000 1.009 240 E CA 0.655 57.065 56.400 0.016 0.000 0.902 240 E CB 0.294 30.025 29.700 0.053 0.000 0.972 240 E HN 1.059 nan 8.360 nan 0.000 0.439 241 G N 3.010 111.799 108.800 -0.018 0.000 2.175 241 G HA2 -0.370 3.591 3.960 0.002 0.000 0.244 241 G HA3 -0.370 3.591 3.960 0.002 0.000 0.244 241 G C 0.777 175.673 174.900 -0.006 0.000 0.982 241 G CA 0.543 45.637 45.100 -0.010 0.000 0.641 241 G HN 0.590 nan 8.290 nan 0.000 0.527 242 Q N 0.460 120.243 119.800 -0.028 0.000 2.319 242 Q HA 0.354 4.695 4.340 0.002 0.000 0.202 242 Q C 2.398 178.340 176.000 -0.096 0.000 0.896 242 Q CA 1.179 56.950 55.803 -0.055 0.000 0.942 242 Q CB -0.372 28.321 28.738 -0.075 0.000 1.083 242 Q HN 0.544 nan 8.270 nan 0.000 0.510 243 G N 0.690 109.451 108.800 -0.066 0.000 2.446 243 G HA2 -0.311 3.650 3.960 0.002 0.000 0.217 243 G HA3 -0.311 3.650 3.960 0.002 0.000 0.217 243 G C 1.044 175.928 174.900 -0.027 0.000 1.168 243 G CA 0.584 45.639 45.100 -0.076 0.000 0.771 243 G HN 0.493 nan 8.290 nan 0.000 0.551 244 F N 0.343 120.243 119.950 -0.084 0.000 2.186 244 F HA 0.021 4.549 4.527 0.002 0.000 0.299 244 F C 2.342 178.119 175.800 -0.038 0.000 1.090 244 F CA 0.543 58.517 58.000 -0.044 0.000 1.307 244 F CB 0.110 39.094 39.000 -0.026 0.000 1.019 244 F HN 0.001 nan 8.300 nan 0.000 0.489 245 L N 0.269 121.501 121.223 0.015 0.000 2.046 245 L HA -0.210 4.131 4.340 0.002 0.000 0.208 245 L C 2.247 179.009 176.870 -0.179 0.000 1.077 245 L CA 1.591 56.398 54.840 -0.055 0.000 0.747 245 L CB -1.138 40.904 42.059 -0.027 0.000 0.896 245 L HN 0.175 nan 8.230 nan 0.000 0.432 246 I N -0.824 119.552 120.570 -0.324 0.000 2.252 246 I HA -0.272 3.899 4.170 0.002 0.000 0.245 246 I C 2.583 178.625 176.117 -0.124 0.000 1.102 246 I CA 1.034 62.041 61.300 -0.488 0.000 1.385 246 I CB -0.471 37.137 38.000 -0.653 0.000 1.064 246 I HN 0.210 nan 8.210 nan 0.000 0.414 247 A N 0.910 123.647 122.820 -0.139 0.000 1.858 247 A HA -0.195 4.126 4.320 0.002 0.000 0.216 247 A C 2.427 179.980 177.584 -0.051 0.000 1.190 247 A CA 2.368 54.384 52.037 -0.034 0.000 0.617 247 A CB -1.144 17.745 19.000 -0.185 0.000 0.827 247 A HN 0.350 nan 8.150 nan 0.000 0.443 248 V N -2.768 116.990 119.914 -0.260 0.000 2.427 248 V HA -0.162 3.959 4.120 0.002 0.000 0.248 248 V C 2.275 178.357 176.094 -0.019 0.000 1.051 248 V CA 1.839 64.026 62.300 -0.187 0.000 1.048 248 V CB -0.985 30.686 31.823 -0.253 0.000 0.666 248 V HN 0.425 nan 8.190 nan 0.000 0.456 249 R N 1.262 121.805 120.500 0.073 0.000 2.096 249 R HA -0.062 4.279 4.340 0.002 0.000 0.235 249 R C 2.486 178.931 176.300 0.241 0.000 1.127 249 R CA 1.676 57.910 56.100 0.224 0.000 0.968 249 R CB -1.171 29.401 30.300 0.453 0.000 0.861 249 R HN 0.655 nan 8.270 nan 0.000 0.440 250 G N 0.617 109.615 108.800 0.329 0.000 2.408 250 G HA2 -0.178 3.783 3.960 0.002 0.000 0.217 250 G HA3 -0.178 3.783 3.960 0.002 0.000 0.217 250 G C 1.562 176.459 174.900 -0.006 0.000 1.150 250 G CA 0.122 45.395 45.100 0.288 0.000 0.776 250 G HN 0.191 nan 8.290 nan 0.000 0.542 251 L N 0.546 121.747 121.223 -0.037 0.000 2.201 251 L HA -0.039 4.301 4.340 0.002 0.000 0.212 251 L C 2.612 179.419 176.870 -0.105 0.000 1.105 251 L CA 0.404 55.178 54.840 -0.110 0.000 0.775 251 L CB -0.368 41.633 42.059 -0.096 0.000 0.913 251 L HN 0.131 nan 8.230 nan 0.000 0.440 252 N N 0.597 119.242 118.700 -0.091 0.000 2.104 252 N HA -0.155 4.586 4.740 0.002 0.000 0.190 252 N C 1.841 177.255 175.510 -0.160 0.000 1.024 252 N CA 1.750 54.739 53.050 -0.101 0.000 0.853 252 N CB -0.495 37.943 38.487 -0.082 0.000 1.008 252 N HN 0.373 nan 8.380 nan 0.000 0.424 253 G N -0.008 108.642 108.800 -0.250 0.000 2.408 253 G HA2 -0.074 3.887 3.960 0.002 0.000 0.215 253 G HA3 -0.074 3.887 3.960 0.002 0.000 0.215 253 G C 1.608 176.378 174.900 -0.218 0.000 1.156 253 G CA 0.877 45.773 45.100 -0.340 0.000 0.793 253 G HN 0.419 nan 8.290 nan 0.000 0.535 254 G N 0.714 109.415 108.800 -0.164 0.000 2.422 254 G HA2 -0.179 3.782 3.960 0.002 0.000 0.218 254 G HA3 -0.179 3.782 3.960 0.002 0.000 0.218 254 G C 1.942 176.783 174.900 -0.099 0.000 1.146 254 G CA 0.744 45.774 45.100 -0.118 0.000 0.769 254 G HN 0.436 nan 8.290 nan 0.000 0.547 255 R N -0.234 120.209 120.500 -0.096 0.000 2.092 255 R HA 0.127 4.468 4.340 0.002 0.000 0.231 255 R C 2.527 178.799 176.300 -0.046 0.000 1.119 255 R CA 0.833 56.894 56.100 -0.065 0.000 0.970 255 R CB -0.316 29.952 30.300 -0.054 0.000 0.864 255 R HN 0.363 nan 8.270 nan 0.000 0.440 256 I N 1.216 121.748 120.570 -0.064 0.000 2.252 256 I HA -0.265 3.906 4.170 0.002 0.000 0.245 256 I C 1.487 177.599 176.117 -0.009 0.000 1.102 256 I CA 1.092 62.364 61.300 -0.047 0.000 1.385 256 I CB -0.260 37.681 38.000 -0.098 0.000 1.064 256 I HN 0.207 nan 8.210 nan 0.000 0.414 257 N N 0.665 119.366 118.700 0.001 0.000 2.270 257 N HA -0.065 4.676 4.740 0.002 0.000 0.181 257 N C 1.801 177.315 175.510 0.007 0.000 1.016 257 N CA 1.062 54.172 53.050 0.100 0.000 0.870 257 N CB -0.027 38.588 38.487 0.213 0.000 0.979 257 N HN 0.243 nan 8.380 nan 0.000 0.431 258 I N 1.320 121.852 120.570 -0.062 0.000 2.315 258 I HA -0.090 4.081 4.170 0.002 0.000 0.248 258 I C 2.235 178.320 176.117 -0.054 0.000 1.117 258 I CA 0.499 61.709 61.300 -0.149 0.000 1.404 258 I CB -1.320 36.578 38.000 -0.170 0.000 1.071 258 I HN -0.011 nan 8.210 nan 0.000 0.419 259 A N 0.280 123.111 122.820 0.018 0.000 1.972 259 A HA -0.151 4.170 4.320 0.002 0.000 0.219 259 A C 2.550 180.196 177.584 0.105 0.000 1.169 259 A CA 1.897 53.983 52.037 0.082 0.000 0.635 259 A CB -0.613 18.429 19.000 0.069 0.000 0.810 259 A HN 0.408 nan 8.150 nan 0.000 0.446 260 S N -0.989 114.764 115.700 0.089 0.000 2.402 260 S HA -0.166 4.305 4.470 0.002 0.000 0.229 260 S C 1.870 176.550 174.600 0.133 0.000 1.021 260 S CA 1.278 59.544 58.200 0.110 0.000 0.974 260 S CB -0.606 62.677 63.200 0.138 0.000 0.800 260 S HN 0.730 nan 8.310 nan 0.000 0.484 261 C N 1.239 120.616 119.300 0.128 0.000 2.440 261 C HA 0.017 4.478 4.460 0.002 0.000 0.278 261 C C 3.027 178.180 174.990 0.271 0.000 1.295 261 C CA 0.559 59.683 59.018 0.176 0.000 1.738 261 C CB -1.347 26.475 27.740 0.137 0.000 1.987 261 C HN 0.523 nan 8.230 nan 0.000 0.492 262 S N 1.062 116.953 115.700 0.318 0.000 2.382 262 S HA -0.075 4.396 4.470 0.002 0.000 0.228 262 S C 1.728 176.420 174.600 0.153 0.000 1.027 262 S CA 1.172 59.544 58.200 0.286 0.000 0.991 262 S CB -0.337 63.039 63.200 0.294 0.000 0.823 262 S HN 0.565 nan 8.310 nan 0.000 0.469 263 L N 0.863 122.166 121.223 0.133 0.000 2.042 263 L HA -0.107 4.234 4.340 0.002 0.000 0.210 263 L C 2.766 179.687 176.870 0.085 0.000 1.076 263 L CA 1.330 56.229 54.840 0.099 0.000 0.749 263 L CB -1.156 40.956 42.059 0.089 0.000 0.893 263 L HN 0.421 nan 8.230 nan 0.000 0.432 264 G N -0.527 108.324 108.800 0.084 0.000 2.418 264 G HA2 -0.231 3.730 3.960 0.002 0.000 0.217 264 G HA3 -0.231 3.730 3.960 0.002 0.000 0.217 264 G C 1.774 176.651 174.900 -0.039 0.000 1.158 264 G CA 0.796 45.931 45.100 0.058 0.000 0.771 264 G HN 0.469 nan 8.290 nan 0.000 0.545 265 A N 1.128 123.917 122.820 -0.051 0.000 1.902 265 A HA 0.276 4.597 4.320 0.002 0.000 0.217 265 A C 2.800 180.189 177.584 -0.326 0.000 1.181 265 A CA 2.271 54.138 52.037 -0.283 0.000 0.623 265 A CB -0.741 18.279 19.000 0.035 0.000 0.818 265 A HN 0.757 nan 8.150 nan 0.000 0.443 266 A N -1.548 121.214 122.820 -0.097 0.000 1.898 266 A HA -0.175 4.146 4.320 0.002 0.000 0.216 266 A C 2.149 179.692 177.584 -0.067 0.000 1.181 266 A CA 1.622 53.618 52.037 -0.067 0.000 0.620 266 A CB -0.910 18.085 19.000 -0.008 0.000 0.819 266 A HN 0.716 nan 8.150 nan 0.000 0.442 267 H N 0.189 119.197 119.070 -0.104 0.000 2.321 267 H HA -0.087 4.470 4.556 0.001 0.000 0.300 267 H C 2.329 177.599 175.328 -0.098 0.000 1.087 267 H CA 1.779 57.780 56.048 -0.078 0.000 1.319 267 H CB -0.214 29.514 29.762 -0.057 0.000 1.379 267 H HN 0.405 nan 8.280 nan 0.000 0.501 268 A N 0.199 122.991 122.820 -0.047 0.000 1.908 268 A HA -0.158 4.163 4.320 0.002 0.000 0.218 268 A C 2.798 180.321 177.584 -0.102 0.000 1.181 268 A CA 1.869 53.844 52.037 -0.104 0.000 0.627 268 A CB -0.746 18.002 19.000 -0.420 0.000 0.818 268 A HN 0.479 nan 8.150 nan 0.000 0.445 269 S N -0.547 115.040 115.700 -0.188 0.000 2.368 269 S HA -0.117 4.354 4.470 0.002 0.000 0.225 269 S C 1.878 176.484 174.600 0.010 0.000 1.030 269 S CA 1.388 59.577 58.200 -0.017 0.000 0.999 269 S CB -0.418 62.767 63.200 -0.025 0.000 0.844 269 S HN 0.350 nan 8.310 nan 0.000 0.459 270 V N 2.264 122.133 119.914 -0.074 0.000 2.358 270 V HA -0.131 3.990 4.120 0.002 0.000 0.246 270 V C 2.185 178.236 176.094 -0.071 0.000 1.047 270 V CA 1.187 63.435 62.300 -0.086 0.000 1.035 270 V CB -0.577 31.144 31.823 -0.169 0.000 0.658 270 V HN 0.411 nan 8.190 nan 0.000 0.452 271 I N -0.309 120.196 120.570 -0.109 0.000 2.179 271 I HA -0.207 3.964 4.170 0.002 0.000 0.242 271 I C 2.376 178.528 176.117 0.058 0.000 1.088 271 I CA 1.723 62.997 61.300 -0.043 0.000 1.357 271 I CB -1.060 36.928 38.000 -0.019 0.000 1.051 271 I HN 0.276 nan 8.210 nan 0.000 0.409 272 L N 0.058 121.351 121.223 0.118 0.000 2.046 272 L HA -0.228 4.113 4.340 0.002 0.000 0.208 272 L C 2.555 179.568 176.870 0.237 0.000 1.077 272 L CA 1.574 56.545 54.840 0.218 0.000 0.747 272 L CB -0.903 41.332 42.059 0.294 0.000 0.896 272 L HN 0.235 nan 8.230 nan 0.000 0.432 273 T N -1.094 113.587 114.554 0.211 0.000 2.737 273 T HA -0.184 4.167 4.350 0.002 0.000 0.265 273 T C 2.084 176.827 174.700 0.073 0.000 1.038 273 T CA 0.921 63.107 62.100 0.143 0.000 1.144 273 T CB -0.205 68.735 68.868 0.120 0.000 0.866 273 T HN 0.185 nan 8.240 nan 0.000 0.434 274 R N 1.419 121.946 120.500 0.046 0.000 2.080 274 R HA -0.146 4.195 4.340 0.002 0.000 0.236 274 R C 1.757 178.071 176.300 0.024 0.000 1.137 274 R CA 1.939 58.050 56.100 0.018 0.000 0.943 274 R CB -0.813 29.485 30.300 -0.002 0.000 0.846 274 R HN 0.359 nan 8.270 nan 0.000 0.431 275 D N -0.893 119.536 120.400 0.048 0.000 2.117 275 D HA -0.160 4.481 4.640 0.002 0.000 0.197 275 D C 1.884 178.206 176.300 0.036 0.000 0.987 275 D CA 1.331 55.358 54.000 0.045 0.000 0.829 275 D CB -0.538 40.305 40.800 0.071 0.000 0.961 275 D HN 0.453 nan 8.370 nan 0.000 0.460 276 H N 0.675 119.713 119.070 -0.053 0.000 2.353 276 H HA 0.003 4.560 4.556 0.001 0.000 0.300 276 H C 2.139 177.397 175.328 -0.117 0.000 1.090 276 H CA 1.194 57.163 56.048 -0.130 0.000 1.327 276 H CB -0.364 29.179 29.762 -0.365 0.000 1.383 276 H HN 0.042 nan 8.280 nan 0.000 0.508 277 L N -0.260 120.891 121.223 -0.120 0.000 2.131 277 L HA -0.155 4.186 4.340 0.002 0.000 0.210 277 L C 1.977 178.772 176.870 -0.125 0.000 1.092 277 L CA 1.564 56.324 54.840 -0.133 0.000 0.759 277 L CB -0.390 41.648 42.059 -0.036 0.000 0.903 277 L HN 0.427 nan 8.230 nan 0.000 0.435 278 N N -1.159 117.488 118.700 -0.089 0.000 2.409 278 N HA -0.081 4.660 4.740 0.002 0.000 0.179 278 N C 1.636 177.096 175.510 -0.082 0.000 1.032 278 N CA 0.415 53.426 53.050 -0.065 0.000 0.898 278 N CB 0.413 38.880 38.487 -0.033 0.000 0.971 278 N HN 0.068 nan 8.380 nan 0.000 0.441 279 V N 0.189 120.029 119.914 -0.123 0.000 2.672 279 V HA 0.081 4.202 4.120 0.002 0.000 0.242 279 V C 1.040 177.033 176.094 -0.169 0.000 1.059 279 V CA 0.297 62.527 62.300 -0.117 0.000 1.081 279 V CB -0.033 31.740 31.823 -0.083 0.000 0.752 279 V HN 0.185 nan 8.190 nan 0.000 0.472 280 R N 2.561 122.874 120.500 -0.311 0.000 2.401 280 R HA 0.208 4.549 4.340 0.002 0.000 0.299 280 R C -0.487 175.697 176.300 -0.193 0.000 1.064 280 R CA 0.449 56.354 56.100 -0.325 0.000 1.000 280 R CB 0.182 30.097 30.300 -0.642 0.000 0.973 280 R HN 0.424 nan 8.270 nan 0.000 0.438 281 K N 3.398 123.723 120.400 -0.125 0.000 2.207 281 K HA 0.349 4.670 4.320 0.002 0.000 0.255 281 K C -0.473 176.085 176.600 -0.070 0.000 0.941 281 K CA -0.854 55.390 56.287 -0.072 0.000 0.825 281 K CB 1.882 34.350 32.500 -0.053 0.000 1.119 281 K HN 0.385 nan 8.250 nan 0.000 0.430 282 Q N 1.538 121.317 119.800 -0.034 0.000 2.340 282 Q HA 0.293 4.634 4.340 0.002 0.000 0.276 282 Q C -0.716 175.293 176.000 0.016 0.000 1.048 282 Q CA -0.660 55.066 55.803 -0.127 0.000 0.832 282 Q CB 1.658 30.329 28.738 -0.113 0.000 1.373 282 Q HN 0.674 nan 8.270 nan 0.000 0.409 283 F N 0.605 120.548 119.950 -0.010 0.000 3.074 283 F HA -0.272 4.255 4.527 0.001 0.000 0.289 283 F C 1.172 176.964 175.800 -0.013 0.000 0.863 283 F CA 1.052 59.045 58.000 -0.011 0.000 1.121 283 F CB -1.826 37.167 39.000 -0.011 0.000 1.169 283 F HN 0.926 nan 8.300 nan 0.000 0.570 284 G N -1.111 107.730 108.800 0.068 0.000 2.168 284 G HA2 -0.256 3.705 3.960 0.002 0.000 0.263 284 G HA3 -0.256 3.705 3.960 0.002 0.000 0.263 284 G C -0.010 174.915 174.900 0.043 0.000 0.977 284 G CA 0.662 45.788 45.100 0.044 0.000 0.659 284 G HN 0.468 nan 8.290 nan 0.000 0.533 285 E N -0.466 119.770 120.200 0.061 0.000 2.393 285 E HA 0.465 4.816 4.350 0.002 0.000 0.273 285 E C -2.845 173.769 176.600 0.024 0.000 0.918 285 E CA -1.993 54.431 56.400 0.039 0.000 0.773 285 E CB 1.794 31.523 29.700 0.049 0.000 1.275 285 E HN 0.019 nan 8.360 nan 0.000 0.451 286 P HA 0.150 nan 4.420 nan 0.000 0.269 286 P C 0.999 178.292 177.300 -0.012 0.000 1.215 286 P CA -0.040 63.043 63.100 -0.028 0.000 0.780 286 P CB 0.618 32.298 31.700 -0.034 0.000 0.898 287 L N 1.641 122.840 121.223 -0.040 0.000 2.187 287 L HA -0.222 4.119 4.340 0.002 0.000 0.213 287 L C 2.177 179.048 176.870 0.001 0.000 1.100 287 L CA 1.674 56.511 54.840 -0.006 0.000 0.765 287 L CB -0.848 41.184 42.059 -0.044 0.000 0.904 287 L HN 0.443 nan 8.230 nan 0.000 0.437 288 A N -0.136 122.673 122.820 -0.019 0.000 2.178 288 A HA -0.151 4.170 4.320 0.002 0.000 0.218 288 A C 2.367 179.954 177.584 0.004 0.000 1.157 288 A CA 1.501 53.534 52.037 -0.007 0.000 0.689 288 A CB -0.474 18.517 19.000 -0.015 0.000 0.787 288 A HN 0.536 nan 8.150 nan 0.000 0.465 289 S N -0.094 115.609 115.700 0.005 0.000 2.562 289 S HA 0.032 4.503 4.470 0.002 0.000 0.221 289 S C 0.401 174.998 174.600 -0.005 0.000 0.975 289 S CA -0.310 57.892 58.200 0.003 0.000 0.918 289 S CB -0.282 62.922 63.200 0.006 0.000 0.772 289 S HN 0.493 nan 8.310 nan 0.000 0.531 290 N N 2.577 121.278 118.700 0.001 0.000 2.414 290 N HA 0.127 4.868 4.740 0.002 0.000 0.256 290 N C 0.732 176.228 175.510 -0.022 0.000 1.029 290 N CA -0.084 52.960 53.050 -0.011 0.000 0.948 290 N CB 1.341 39.839 38.487 0.018 0.000 1.102 290 N HN 0.452 nan 8.380 nan 0.000 0.496 291 Q N 2.296 122.047 119.800 -0.081 0.000 2.152 291 Q HA -0.249 4.092 4.340 0.002 0.000 0.206 291 Q C 1.200 177.058 176.000 -0.236 0.000 0.985 291 Q CA 1.643 57.327 55.803 -0.199 0.000 0.863 291 Q CB -0.047 28.476 28.738 -0.358 0.000 0.904 291 Q HN 0.702 nan 8.270 nan 0.000 0.422 292 Y N 0.610 120.778 120.300 -0.219 0.000 2.181 292 Y HA -0.201 4.350 4.550 0.002 0.000 0.288 292 Y C 1.678 177.574 175.900 -0.006 0.000 1.146 292 Y CA 1.544 59.564 58.100 -0.133 0.000 1.164 292 Y CB -0.146 38.260 38.460 -0.091 0.000 0.982 292 Y HN 0.098 nan 8.280 nan 0.000 0.515 293 L N -0.324 120.874 121.223 -0.042 0.000 2.093 293 L HA -0.216 4.125 4.340 0.002 0.000 0.208 293 L C 2.401 179.239 176.870 -0.053 0.000 1.085 293 L CA 1.359 56.157 54.840 -0.071 0.000 0.755 293 L CB -0.655 41.426 42.059 0.036 0.000 0.904 293 L HN 0.280 nan 8.230 nan 0.000 0.435 294 Q N -0.549 119.261 119.800 0.016 0.000 2.050 294 Q HA -0.174 4.167 4.340 0.002 0.000 0.202 294 Q C 2.219 178.326 176.000 0.178 0.000 0.980 294 Q CA 1.475 57.337 55.803 0.098 0.000 0.840 294 Q CB -0.144 28.689 28.738 0.160 0.000 0.898 294 Q HN 0.311 nan 8.270 nan 0.000 0.424 295 F N 0.684 120.553 119.950 -0.135 0.000 2.186 295 F HA -0.148 4.380 4.527 0.001 0.000 0.299 295 F C 2.463 178.144 175.800 -0.199 0.000 1.090 295 F CA 1.162 59.076 58.000 -0.143 0.000 1.307 295 F CB -0.878 38.047 39.000 -0.124 0.000 1.019 295 F HN 0.022 nan 8.300 nan 0.000 0.489 296 T N 0.462 114.933 114.554 -0.139 0.000 2.821 296 T HA -0.165 4.186 4.350 0.002 0.000 0.267 296 T C 2.079 176.717 174.700 -0.103 0.000 1.046 296 T CA 1.105 63.078 62.100 -0.213 0.000 1.139 296 T CB -0.563 68.070 68.868 -0.391 0.000 0.871 296 T HN 0.122 nan 8.240 nan 0.000 0.454 297 L N 1.415 122.596 121.223 -0.070 0.000 2.083 297 L HA 0.107 4.448 4.340 0.002 0.000 0.209 297 L C 2.562 179.403 176.870 -0.049 0.000 1.083 297 L CA 1.692 56.505 54.840 -0.045 0.000 0.752 297 L CB -0.905 41.139 42.059 -0.024 0.000 0.899 297 L HN 0.208 nan 8.230 nan 0.000 0.433 298 A N -0.783 122.004 122.820 -0.055 0.000 1.902 298 A HA -0.222 4.099 4.320 0.002 0.000 0.217 298 A C 2.003 179.541 177.584 -0.077 0.000 1.181 298 A CA 1.915 53.903 52.037 -0.081 0.000 0.623 298 A CB -0.800 18.113 19.000 -0.145 0.000 0.818 298 A HN 0.516 nan 8.150 nan 0.000 0.443 299 D N -0.400 119.956 120.400 -0.073 0.000 2.097 299 D HA -0.134 4.507 4.640 0.002 0.000 0.195 299 D C 2.057 178.332 176.300 -0.042 0.000 0.989 299 D CA 1.492 55.460 54.000 -0.054 0.000 0.827 299 D CB -0.385 40.387 40.800 -0.047 0.000 0.966 299 D HN 0.492 nan 8.370 nan 0.000 0.456 300 M N 0.581 120.152 119.600 -0.048 0.000 2.080 300 M HA -0.177 4.304 4.480 0.002 0.000 0.260 300 M C 2.314 178.590 176.300 -0.039 0.000 1.068 300 M CA 1.756 57.029 55.300 -0.045 0.000 1.109 300 M CB -0.224 32.347 32.600 -0.048 0.000 1.342 300 M HN -0.017 nan 8.290 nan 0.000 0.405 301 A N -0.345 122.448 122.820 -0.044 0.000 1.902 301 A HA -0.143 4.178 4.320 0.002 0.000 0.217 301 A C 2.201 179.775 177.584 -0.017 0.000 1.181 301 A CA 2.185 54.198 52.037 -0.040 0.000 0.623 301 A CB -1.161 17.810 19.000 -0.048 0.000 0.818 301 A HN 0.479 nan 8.150 nan 0.000 0.443 302 T N 0.001 114.545 114.554 -0.018 0.000 2.708 302 T HA -0.124 4.227 4.350 0.002 0.000 0.266 302 T C 2.048 176.770 174.700 0.037 0.000 1.037 302 T CA 1.419 63.519 62.100 0.001 0.000 1.146 302 T CB -0.217 68.643 68.868 -0.013 0.000 0.865 302 T HN 0.395 nan 8.240 nan 0.000 0.435 303 R N 0.854 121.373 120.500 0.032 0.000 2.115 303 R HA 0.122 4.463 4.340 0.002 0.000 0.230 303 R C 2.335 178.680 176.300 0.076 0.000 1.111 303 R CA 0.560 56.697 56.100 0.062 0.000 0.976 303 R CB -1.261 29.035 30.300 -0.007 0.000 0.870 303 R HN 0.338 nan 8.270 nan 0.000 0.445 304 L N 0.750 121.997 121.223 0.040 0.000 2.027 304 L HA -0.093 4.248 4.340 0.002 0.000 0.206 304 L C 2.118 179.040 176.870 0.086 0.000 1.074 304 L CA 1.452 56.324 54.840 0.053 0.000 0.745 304 L CB -0.449 41.625 42.059 0.024 0.000 0.898 304 L HN -0.149 nan 8.230 nan 0.000 0.433 305 V N 0.240 120.195 119.914 0.069 0.000 2.343 305 V HA -0.286 3.834 4.120 0.002 0.000 0.247 305 V C 2.818 178.963 176.094 0.084 0.000 1.051 305 V CA 1.619 63.957 62.300 0.064 0.000 1.036 305 V CB -1.369 30.476 31.823 0.037 0.000 0.654 305 V HN 0.624 nan 8.190 nan 0.000 0.451 306 A N -0.061 122.834 122.820 0.124 0.000 1.902 306 A HA -0.098 4.223 4.320 0.002 0.000 0.217 306 A C 2.416 180.148 177.584 0.247 0.000 1.181 306 A CA 2.045 54.176 52.037 0.157 0.000 0.623 306 A CB -0.723 18.429 19.000 0.255 0.000 0.818 306 A HN 0.564 nan 8.150 nan 0.000 0.443 307 A N -0.327 122.717 122.820 0.373 0.000 1.898 307 A HA -0.132 4.189 4.320 0.002 0.000 0.216 307 A C 2.237 179.937 177.584 0.194 0.000 1.181 307 A CA 1.679 53.948 52.037 0.386 0.000 0.620 307 A CB -0.479 18.658 19.000 0.228 0.000 0.819 307 A HN 0.564 nan 8.150 nan 0.000 0.442 308 R N -0.241 120.336 120.500 0.128 0.000 2.081 308 R HA -0.066 4.274 4.340 0.002 0.000 0.235 308 R C 1.936 178.264 176.300 0.047 0.000 1.131 308 R CA 1.562 57.708 56.100 0.077 0.000 0.960 308 R CB -0.423 29.914 30.300 0.062 0.000 0.856 308 R HN 0.510 nan 8.270 nan 0.000 0.436 309 L N 0.097 121.342 121.223 0.037 0.000 2.046 309 L HA -0.211 4.130 4.340 0.002 0.000 0.208 309 L C 2.673 179.533 176.870 -0.017 0.000 1.077 309 L CA 1.051 55.891 54.840 -0.000 0.000 0.747 309 L CB -0.367 41.682 42.059 -0.017 0.000 0.896 309 L HN 0.310 nan 8.230 nan 0.000 0.432 310 M N -0.754 118.836 119.600 -0.015 0.000 2.086 310 M HA -0.161 4.320 4.480 0.002 0.000 0.261 310 M C 2.387 178.688 176.300 0.001 0.000 1.067 310 M CA 1.540 56.817 55.300 -0.039 0.000 1.116 310 M CB -0.830 31.739 32.600 -0.052 0.000 1.348 310 M HN 0.108 nan 8.290 nan 0.000 0.407 311 V N 0.037 119.973 119.914 0.038 0.000 2.307 311 V HA -0.244 3.877 4.120 0.002 0.000 0.245 311 V C 2.432 178.524 176.094 -0.004 0.000 1.045 311 V CA 1.623 63.939 62.300 0.027 0.000 1.024 311 V CB -0.677 31.175 31.823 0.049 0.000 0.651 311 V HN 0.444 nan 8.190 nan 0.000 0.449 312 R N 0.205 120.702 120.500 -0.006 0.000 2.115 312 R HA -0.133 4.208 4.340 0.002 0.000 0.230 312 R C 2.316 178.597 176.300 -0.030 0.000 1.111 312 R CA 1.434 57.522 56.100 -0.021 0.000 0.976 312 R CB -0.548 29.742 30.300 -0.017 0.000 0.870 312 R HN 0.621 nan 8.270 nan 0.000 0.445 313 N N 0.868 119.550 118.700 -0.030 0.000 2.120 313 N HA -0.150 4.591 4.740 0.002 0.000 0.188 313 N C 1.668 177.155 175.510 -0.039 0.000 1.024 313 N CA 1.323 54.351 53.050 -0.036 0.000 0.852 313 N CB 0.068 38.529 38.487 -0.044 0.000 1.003 313 N HN 0.191 nan 8.380 nan 0.000 0.424 314 A N 0.889 123.686 122.820 -0.038 0.000 1.930 314 A HA 0.102 4.423 4.320 0.002 0.000 0.217 314 A C 2.387 179.936 177.584 -0.059 0.000 1.175 314 A CA 1.486 53.497 52.037 -0.043 0.000 0.627 314 A CB -0.766 18.213 19.000 -0.035 0.000 0.815 314 A HN 0.470 nan 8.150 nan 0.000 0.443 315 A N -0.441 122.340 122.820 -0.064 0.000 1.902 315 A HA -0.026 4.295 4.320 0.002 0.000 0.217 315 A C 2.213 179.748 177.584 -0.082 0.000 1.181 315 A CA 1.850 53.833 52.037 -0.090 0.000 0.623 315 A CB -0.897 18.050 19.000 -0.088 0.000 0.818 315 A HN 0.380 nan 8.150 nan 0.000 0.443 316 V N -0.260 119.619 119.914 -0.058 0.000 2.358 316 V HA -0.215 3.906 4.120 0.002 0.000 0.246 316 V C 3.037 179.105 176.094 -0.044 0.000 1.047 316 V CA 1.853 64.125 62.300 -0.047 0.000 1.035 316 V CB -1.169 30.632 31.823 -0.036 0.000 0.658 316 V HN 0.615 nan 8.190 nan 0.000 0.452 317 A N -0.241 122.553 122.820 -0.043 0.000 1.933 317 A HA -0.181 4.140 4.320 0.002 0.000 0.218 317 A C 2.149 179.709 177.584 -0.041 0.000 1.175 317 A CA 1.986 54.001 52.037 -0.036 0.000 0.628 317 A CB -0.527 18.453 19.000 -0.033 0.000 0.814 317 A HN 0.444 nan 8.150 nan 0.000 0.444 318 L N 0.583 121.769 121.223 -0.060 0.000 2.056 318 L HA -0.207 4.134 4.340 0.002 0.000 0.207 318 L C 2.760 179.588 176.870 -0.071 0.000 1.078 318 L CA 2.643 57.438 54.840 -0.075 0.000 0.749 318 L CB -0.746 41.240 42.059 -0.122 0.000 0.901 318 L HN 0.689 nan 8.230 nan 0.000 0.433 319 Q N -1.223 118.530 119.800 -0.078 0.000 2.224 319 Q HA -0.189 4.152 4.340 0.002 0.000 0.203 319 Q C 1.473 177.457 176.000 -0.026 0.000 0.970 319 Q CA 1.709 57.477 55.803 -0.060 0.000 0.865 319 Q CB -0.539 28.160 28.738 -0.064 0.000 0.922 319 Q HN 0.622 nan 8.270 nan 0.000 0.445 320 E N 1.005 121.190 120.200 -0.024 0.000 2.478 320 E HA -0.028 4.323 4.350 0.002 0.000 0.194 320 E C -0.564 176.034 176.600 -0.003 0.000 1.045 320 E CA 0.126 56.519 56.400 -0.011 0.000 0.868 320 E CB 0.202 29.894 29.700 -0.013 0.000 0.885 320 E HN 0.374 nan 8.360 nan 0.000 0.505 321 E N 1.117 121.314 120.200 -0.005 0.000 2.389 321 E HA -0.221 4.130 4.350 0.002 0.000 0.243 321 E C -0.435 176.169 176.600 0.007 0.000 1.154 321 E CA 0.157 56.561 56.400 0.007 0.000 0.723 321 E CB -1.076 28.637 29.700 0.022 0.000 1.261 321 E HN 0.259 nan 8.360 nan 0.000 0.390 322 R N 0.659 121.158 120.500 -0.002 0.000 2.679 322 R HA 0.143 4.484 4.340 0.002 0.000 0.269 322 R C 1.300 177.602 176.300 0.003 0.000 1.076 322 R CA -0.438 55.662 56.100 -0.001 0.000 1.160 322 R CB 0.457 30.753 30.300 -0.008 0.000 1.054 322 R HN -0.007 nan 8.270 nan 0.000 0.507 323 K N 1.468 121.871 120.400 0.006 0.000 2.442 323 K HA -0.101 4.220 4.320 0.002 0.000 0.198 323 K C 0.793 177.397 176.600 0.006 0.000 1.042 323 K CA 1.119 57.412 56.287 0.009 0.000 0.958 323 K CB -0.038 32.469 32.500 0.010 0.000 0.766 323 K HN 0.596 nan 8.250 nan 0.000 0.474 324 D N -1.035 119.365 120.400 -0.000 0.000 2.369 324 D HA 0.080 4.721 4.640 0.002 0.000 0.211 324 D C 1.375 177.670 176.300 -0.008 0.000 1.077 324 D CA 0.196 54.194 54.000 -0.004 0.000 0.842 324 D CB 0.082 40.877 40.800 -0.008 0.000 0.947 324 D HN -0.079 nan 8.370 nan 0.000 0.509 325 A N 0.863 123.678 122.820 -0.009 0.000 1.883 325 A HA -0.119 4.201 4.320 0.002 0.000 0.217 325 A C 2.310 179.884 177.584 -0.016 0.000 1.186 325 A CA 1.655 53.682 52.037 -0.017 0.000 0.624 325 A CB -0.880 18.109 19.000 -0.019 0.000 0.822 325 A HN 0.163 nan 8.150 nan 0.000 0.444 326 V N -0.152 119.759 119.914 -0.005 0.000 2.287 326 V HA -0.268 3.853 4.120 0.002 0.000 0.248 326 V C 3.054 179.147 176.094 -0.002 0.000 1.053 326 V CA 2.061 64.360 62.300 -0.002 0.000 1.027 326 V CB -1.290 30.541 31.823 0.013 0.000 0.646 326 V HN 0.631 nan 8.190 nan 0.000 0.447 327 A N -0.414 122.407 122.820 0.001 0.000 1.902 327 A HA -0.127 4.194 4.320 0.002 0.000 0.217 327 A C 2.219 179.801 177.584 -0.004 0.000 1.181 327 A CA 1.677 53.715 52.037 0.002 0.000 0.623 327 A CB -0.514 18.488 19.000 0.002 0.000 0.818 327 A HN 0.499 nan 8.150 nan 0.000 0.443 328 L N -0.883 120.333 121.223 -0.012 0.000 2.093 328 L HA -0.232 4.109 4.340 0.002 0.000 0.208 328 L C 2.684 179.545 176.870 -0.016 0.000 1.085 328 L CA 1.119 55.948 54.840 -0.019 0.000 0.755 328 L CB -0.634 41.409 42.059 -0.027 0.000 0.904 328 L HN 0.488 nan 8.230 nan 0.000 0.435 329 C N -1.014 118.274 119.300 -0.020 0.000 2.429 329 C HA -0.135 4.326 4.460 0.002 0.000 0.277 329 C C 3.115 178.102 174.990 -0.006 0.000 1.262 329 C CA 1.084 60.088 59.018 -0.024 0.000 1.733 329 C CB -0.627 27.087 27.740 -0.042 0.000 2.010 329 C HN 0.496 nan 8.230 nan 0.000 0.483 330 S N 0.629 116.329 115.700 0.000 0.000 2.368 330 S HA -0.129 4.342 4.470 0.002 0.000 0.224 330 S C 1.828 176.447 174.600 0.031 0.000 1.029 330 S CA 1.459 59.666 58.200 0.013 0.000 0.988 330 S CB -0.323 62.885 63.200 0.014 0.000 0.838 330 S HN 0.571 nan 8.310 nan 0.000 0.462 331 M N 1.155 120.771 119.600 0.028 0.000 2.117 331 M HA -0.113 4.368 4.480 0.002 0.000 0.262 331 M C 2.536 178.886 176.300 0.084 0.000 1.065 331 M CA 1.518 56.845 55.300 0.045 0.000 1.114 331 M CB -0.608 31.996 32.600 0.007 0.000 1.361 331 M HN 0.404 nan 8.290 nan 0.000 0.408 332 A N 0.215 123.069 122.820 0.057 0.000 1.902 332 A HA -0.183 4.138 4.320 0.002 0.000 0.217 332 A C 2.254 179.910 177.584 0.120 0.000 1.181 332 A CA 1.647 53.737 52.037 0.089 0.000 0.623 332 A CB -0.609 18.415 19.000 0.039 0.000 0.818 332 A HN 0.316 nan 8.150 nan 0.000 0.443 333 K N -0.383 120.062 120.400 0.074 0.000 2.025 333 K HA -0.131 4.190 4.320 0.002 0.000 0.207 333 K C 1.976 178.626 176.600 0.084 0.000 1.049 333 K CA 1.654 57.980 56.287 0.065 0.000 0.933 333 K CB -0.531 31.985 32.500 0.028 0.000 0.714 333 K HN 0.382 nan 8.250 nan 0.000 0.438 334 L N 0.834 122.111 121.223 0.090 0.000 1.970 334 L HA -0.158 4.183 4.340 0.002 0.000 0.212 334 L C 2.299 179.243 176.870 0.123 0.000 1.071 334 L CA 1.812 56.707 54.840 0.091 0.000 0.751 334 L CB -1.032 41.083 42.059 0.093 0.000 0.889 334 L HN 0.184 nan 8.230 nan 0.000 0.432 335 F N 0.286 120.252 119.950 0.027 0.000 2.075 335 F HA -0.155 4.372 4.527 0.001 0.000 0.297 335 F C 2.323 178.150 175.800 0.045 0.000 1.113 335 F CA 1.924 59.943 58.000 0.032 0.000 1.218 335 F CB -0.691 38.322 39.000 0.023 0.000 0.984 335 F HN 0.186 nan 8.300 nan 0.000 0.472 336 A N -0.308 122.622 122.820 0.184 0.000 1.902 336 A HA -0.190 4.131 4.320 0.002 0.000 0.217 336 A C 2.224 179.831 177.584 0.038 0.000 1.181 336 A CA 2.429 54.522 52.037 0.094 0.000 0.623 336 A CB -1.626 17.471 19.000 0.162 0.000 0.818 336 A HN 0.536 nan 8.150 nan 0.000 0.443 337 T N -2.490 112.106 114.554 0.071 0.000 2.867 337 T HA -0.129 4.221 4.350 0.002 0.000 0.268 337 T C 1.387 176.125 174.700 0.063 0.000 1.057 337 T CA 1.558 63.717 62.100 0.098 0.000 1.136 337 T CB -0.394 68.540 68.868 0.111 0.000 0.874 337 T HN 0.314 nan 8.240 nan 0.000 0.466 338 D N 1.231 121.628 120.400 -0.004 0.000 2.084 338 D HA -0.038 4.603 4.640 0.002 0.000 0.196 338 D C 2.480 178.757 176.300 -0.038 0.000 0.985 338 D CA 0.973 54.966 54.000 -0.012 0.000 0.826 338 D CB -0.218 40.544 40.800 -0.063 0.000 0.978 338 D HN 0.371 nan 8.370 nan 0.000 0.456 339 E N 0.141 120.210 120.200 -0.218 0.000 2.077 339 E HA -0.124 4.227 4.350 0.002 0.000 0.193 339 E C 2.426 178.965 176.600 -0.102 0.000 0.989 339 E CA 0.500 56.749 56.400 -0.251 0.000 0.800 339 E CB -0.545 28.836 29.700 -0.530 0.000 0.746 339 E HN 0.305 nan 8.360 nan 0.000 0.452 340 C N 0.620 119.897 119.300 -0.039 0.000 2.440 340 C HA -0.093 4.368 4.460 0.002 0.000 0.278 340 C C 2.499 177.508 174.990 0.031 0.000 1.295 340 C CA 0.204 59.229 59.018 0.011 0.000 1.738 340 C CB -1.236 26.540 27.740 0.061 0.000 1.987 340 C HN 0.375 nan 8.230 nan 0.000 0.492 341 F N 2.655 122.583 119.950 -0.037 0.000 2.102 341 F HA -0.050 4.478 4.527 0.002 0.000 0.298 341 F C 2.318 178.107 175.800 -0.020 0.000 1.105 341 F CA 1.490 59.472 58.000 -0.029 0.000 1.239 341 F CB -0.648 38.329 39.000 -0.038 0.000 0.991 341 F HN 0.140 nan 8.300 nan 0.000 0.474 342 A N 0.861 123.583 122.820 -0.163 0.000 1.940 342 A HA -0.161 4.160 4.320 0.002 0.000 0.219 342 A C 2.346 179.795 177.584 -0.225 0.000 1.176 342 A CA 2.031 53.933 52.037 -0.226 0.000 0.631 342 A CB -1.263 17.701 19.000 -0.060 0.000 0.814 342 A HN 0.533 nan 8.150 nan 0.000 0.446 343 I N -0.704 119.774 120.570 -0.153 0.000 2.179 343 I HA -0.318 3.853 4.170 0.002 0.000 0.242 343 I C 2.492 178.533 176.117 -0.127 0.000 1.088 343 I CA 1.223 62.456 61.300 -0.111 0.000 1.357 343 I CB -0.473 37.483 38.000 -0.073 0.000 1.051 343 I HN 0.381 nan 8.210 nan 0.000 0.409 344 C N 0.417 119.622 119.300 -0.159 0.000 2.425 344 C HA -0.150 4.311 4.460 0.002 0.000 0.277 344 C C 2.642 177.523 174.990 -0.183 0.000 1.280 344 C CA 1.251 60.196 59.018 -0.122 0.000 1.744 344 C CB -1.495 26.204 27.740 -0.068 0.000 1.989 344 C HN 0.566 nan 8.230 nan 0.000 0.491 345 N N 0.516 118.983 118.700 -0.389 0.000 2.244 345 N HA -0.121 4.620 4.740 0.002 0.000 0.183 345 N C 1.826 177.247 175.510 -0.148 0.000 1.016 345 N CA 1.303 54.146 53.050 -0.346 0.000 0.866 345 N CB -0.230 37.892 38.487 -0.609 0.000 0.980 345 N HN 0.598 nan 8.380 nan 0.000 0.430 346 Q N -0.641 119.085 119.800 -0.123 0.000 2.123 346 Q HA 0.050 4.391 4.340 0.002 0.000 0.199 346 Q C 2.041 178.049 176.000 0.014 0.000 0.966 346 Q CA 1.284 57.064 55.803 -0.038 0.000 0.845 346 Q CB -0.129 28.584 28.738 -0.042 0.000 0.907 346 Q HN 0.453 nan 8.270 nan 0.000 0.439 347 A N 1.206 124.034 122.820 0.013 0.000 1.933 347 A HA -0.168 4.153 4.320 0.002 0.000 0.218 347 A C 2.040 179.720 177.584 0.160 0.000 1.175 347 A CA 0.950 53.048 52.037 0.101 0.000 0.628 347 A CB -0.675 18.374 19.000 0.081 0.000 0.814 347 A HN 0.400 nan 8.150 nan 0.000 0.444 348 L N -0.998 120.254 121.223 0.048 0.000 2.017 348 L HA -0.242 4.099 4.340 0.002 0.000 0.208 348 L C 2.733 179.659 176.870 0.094 0.000 1.073 348 L CA 2.278 57.138 54.840 0.033 0.000 0.745 348 L CB -0.292 41.773 42.059 0.010 0.000 0.894 348 L HN 0.493 nan 8.230 nan 0.000 0.432 349 Q N -0.461 119.385 119.800 0.077 0.000 2.096 349 Q HA -0.241 4.100 4.340 0.002 0.000 0.204 349 Q C 2.057 178.128 176.000 0.119 0.000 0.982 349 Q CA 1.972 57.826 55.803 0.085 0.000 0.850 349 Q CB -0.146 28.637 28.738 0.075 0.000 0.901 349 Q HN 0.418 nan 8.270 nan 0.000 0.422 350 M N -0.818 118.866 119.600 0.140 0.000 2.358 350 M HA -0.128 4.353 4.480 0.002 0.000 0.264 350 M C 1.123 177.491 176.300 0.113 0.000 1.064 350 M CA 1.420 56.803 55.300 0.138 0.000 1.093 350 M CB -0.732 31.940 32.600 0.121 0.000 1.401 350 M HN 0.311 nan 8.290 nan 0.000 0.440 351 H N -0.186 118.864 119.070 -0.034 0.000 2.548 351 H HA 0.315 4.872 4.556 0.001 0.000 0.265 351 H C 1.517 176.843 175.328 -0.004 0.000 0.969 351 H CA 0.620 56.529 56.048 -0.232 0.000 1.155 351 H CB -0.150 29.418 29.762 -0.324 0.000 1.394 351 H HN 0.508 nan 8.280 nan 0.000 0.570 352 G N -0.126 108.763 108.800 0.149 0.000 2.552 352 G HA2 -0.350 3.611 3.960 0.002 0.000 0.265 352 G HA3 -0.350 3.611 3.960 0.002 0.000 0.265 352 G C 1.618 176.542 174.900 0.041 0.000 1.234 352 G CA 0.080 45.249 45.100 0.115 0.000 0.944 352 G HN 0.528 nan 8.290 nan 0.000 0.568 353 G N -1.310 107.459 108.800 -0.051 0.000 2.450 353 G HA2 -0.063 3.897 3.960 0.002 0.000 0.220 353 G HA3 -0.063 3.897 3.960 0.002 0.000 0.220 353 G C 1.524 176.278 174.900 -0.244 0.000 1.130 353 G CA 1.987 46.974 45.100 -0.188 0.000 0.760 353 G HN 0.707 nan 8.290 nan 0.000 0.557 354 Y N 0.917 121.109 120.300 -0.181 0.000 2.274 354 Y HA -0.012 4.539 4.550 0.002 0.000 0.290 354 Y C 2.950 178.574 175.900 -0.460 0.000 1.145 354 Y CA 0.681 58.493 58.100 -0.480 0.000 1.203 354 Y CB -0.520 37.419 38.460 -0.869 0.000 0.984 354 Y HN 0.207 nan 8.280 nan 0.000 0.533 355 G N -1.805 106.943 108.800 -0.086 0.000 2.509 355 G HA2 -0.289 3.672 3.960 0.002 0.000 0.218 355 G HA3 -0.289 3.672 3.960 0.002 0.000 0.218 355 G C 1.224 176.151 174.900 0.044 0.000 1.124 355 G CA 0.430 45.495 45.100 -0.059 0.000 0.776 355 G HN 0.469 nan 8.290 nan 0.000 0.547 356 Y N 0.532 120.782 120.300 -0.083 0.000 2.482 356 Y HA 0.427 4.978 4.550 0.001 0.000 0.270 356 Y C 0.932 176.815 175.900 -0.029 0.000 1.152 356 Y CA -0.647 57.423 58.100 -0.050 0.000 1.292 356 Y CB 0.191 38.617 38.460 -0.058 0.000 1.070 356 Y HN -0.084 nan 8.280 nan 0.000 0.528 357 L N 1.014 122.274 121.223 0.062 0.000 2.312 357 L HA 0.205 4.546 4.340 0.002 0.000 0.281 357 L C 1.284 178.201 176.870 0.077 0.000 1.070 357 L CA -0.699 54.183 54.840 0.070 0.000 0.805 357 L CB 0.995 43.149 42.059 0.158 0.000 1.174 357 L HN -0.130 nan 8.230 nan 0.000 0.434 358 K N 1.042 121.449 120.400 0.012 0.000 2.360 358 K HA -0.127 4.194 4.320 0.002 0.000 0.201 358 K C 0.861 177.462 176.600 0.000 0.000 1.046 358 K CA 0.854 57.131 56.287 -0.017 0.000 0.945 358 K CB -0.042 32.434 32.500 -0.040 0.000 0.750 358 K HN 0.563 nan 8.250 nan 0.000 0.464 359 D N -0.445 119.996 120.400 0.068 0.000 2.269 359 D HA -0.083 4.558 4.640 0.002 0.000 0.208 359 D C -0.133 176.077 176.300 -0.151 0.000 0.963 359 D CA 0.762 54.752 54.000 -0.016 0.000 0.864 359 D CB 0.022 40.843 40.800 0.035 0.000 0.936 359 D HN 0.124 nan 8.370 nan 0.000 0.505 360 Y N -0.328 119.946 120.300 -0.043 0.000 2.331 360 Y HA 0.451 5.002 4.550 0.002 0.000 0.338 360 Y C 1.193 177.000 175.900 -0.155 0.000 0.976 360 Y CA -0.955 57.101 58.100 -0.072 0.000 1.137 360 Y CB 1.687 40.114 38.460 -0.055 0.000 1.172 360 Y HN -0.208 nan 8.280 nan 0.000 0.478 361 A N 2.645 125.401 122.820 -0.106 0.000 1.986 361 A HA -0.182 4.139 4.320 0.002 0.000 0.220 361 A C 2.295 179.663 177.584 -0.359 0.000 1.171 361 A CA 2.011 53.876 52.037 -0.286 0.000 0.640 361 A CB -0.860 17.972 19.000 -0.281 0.000 0.811 361 A HN 0.741 nan 8.150 nan 0.000 0.451 362 V N 0.891 120.726 119.914 -0.131 0.000 2.317 362 V HA -0.388 3.733 4.120 0.002 0.000 0.251 362 V C 2.697 178.763 176.094 -0.047 0.000 1.065 362 V CA 3.110 65.394 62.300 -0.027 0.000 1.049 362 V CB -0.703 30.974 31.823 -0.243 0.000 0.651 362 V HN 0.898 nan 8.190 nan 0.000 0.450 363 Q N -0.076 119.672 119.800 -0.087 0.000 2.224 363 Q HA -0.249 4.092 4.340 0.002 0.000 0.203 363 Q C 2.010 177.976 176.000 -0.057 0.000 0.970 363 Q CA 2.255 58.025 55.803 -0.055 0.000 0.865 363 Q CB -0.748 27.948 28.738 -0.069 0.000 0.922 363 Q HN 0.776 nan 8.270 nan 0.000 0.445 364 Q N -0.989 118.726 119.800 -0.143 0.000 2.187 364 Q HA -0.088 4.253 4.340 0.002 0.000 0.199 364 Q C 1.081 177.062 176.000 -0.031 0.000 0.957 364 Q CA 0.732 56.465 55.803 -0.117 0.000 0.857 364 Q CB 0.001 28.623 28.738 -0.194 0.000 0.929 364 Q HN 0.497 nan 8.270 nan 0.000 0.453 365 Y N -0.468 119.856 120.300 0.040 0.000 2.224 365 Y HA -0.190 4.361 4.550 0.001 0.000 0.289 365 Y C 2.223 178.153 175.900 0.051 0.000 1.146 365 Y CA 0.755 58.885 58.100 0.050 0.000 1.182 365 Y CB -0.562 37.917 38.460 0.033 0.000 0.983 365 Y HN -0.020 nan 8.280 nan 0.000 0.524 366 V N 0.013 120.034 119.914 0.177 0.000 2.270 366 V HA -0.272 3.849 4.120 0.002 0.000 0.245 366 V C 2.366 178.599 176.094 0.232 0.000 1.043 366 V CA 1.884 64.279 62.300 0.158 0.000 1.014 366 V CB -0.489 31.379 31.823 0.075 0.000 0.645 366 V HN 0.291 nan 8.190 nan 0.000 0.447 367 R N -0.119 120.467 120.500 0.143 0.000 2.081 367 R HA -0.159 4.182 4.340 0.002 0.000 0.235 367 R C 2.056 178.420 176.300 0.106 0.000 1.131 367 R CA 1.770 57.937 56.100 0.111 0.000 0.960 367 R CB -0.404 29.937 30.300 0.068 0.000 0.856 367 R HN 0.533 nan 8.270 nan 0.000 0.436 368 D N -0.105 120.389 120.400 0.156 0.000 2.103 368 D HA -0.103 4.538 4.640 0.002 0.000 0.199 368 D C 2.018 178.291 176.300 -0.046 0.000 0.978 368 D CA 1.752 55.898 54.000 0.243 0.000 0.829 368 D CB -0.290 40.724 40.800 0.355 0.000 0.981 368 D HN 0.176 nan 8.370 nan 0.000 0.464 369 S N 0.493 116.129 115.700 -0.107 0.000 2.447 369 S HA -0.148 4.323 4.470 0.002 0.000 0.233 369 S C 1.934 176.400 174.600 -0.224 0.000 1.006 369 S CA 0.750 58.720 58.200 -0.382 0.000 0.957 369 S CB -0.020 63.178 63.200 -0.003 0.000 0.773 369 S HN -0.016 nan 8.310 nan 0.000 0.507 370 R N 1.493 121.952 120.500 -0.067 0.000 2.091 370 R HA 0.061 4.402 4.340 0.002 0.000 0.238 370 R C 2.104 178.209 176.300 -0.324 0.000 1.136 370 R CA 1.739 57.647 56.100 -0.321 0.000 0.959 370 R CB -1.380 28.743 30.300 -0.294 0.000 0.856 370 R HN 0.348 nan 8.270 nan 0.000 0.437 371 V N 0.813 120.550 119.914 -0.296 0.000 2.970 371 V HA -0.156 3.965 4.120 0.002 0.000 0.260 371 V C 1.347 177.320 176.094 -0.200 0.000 1.100 371 V CA 1.730 63.829 62.300 -0.334 0.000 1.122 371 V CB -0.562 30.917 31.823 -0.573 0.000 0.721 371 V HN 0.537 nan 8.190 nan 0.000 0.483 372 H N -0.793 118.157 119.070 -0.199 0.000 2.518 372 H HA -0.131 4.426 4.556 0.001 0.000 0.289 372 H C 2.081 177.350 175.328 -0.098 0.000 1.051 372 H CA 1.168 57.161 56.048 -0.090 0.000 1.280 372 H CB 0.225 30.018 29.762 0.052 0.000 1.380 372 H HN 0.535 nan 8.280 nan 0.000 0.566 373 Q N 0.022 119.808 119.800 -0.024 0.000 2.451 373 Q HA 0.034 4.375 4.340 0.002 0.000 0.206 373 Q C 1.491 177.434 176.000 -0.095 0.000 0.947 373 Q CA 0.514 56.278 55.803 -0.065 0.000 0.937 373 Q CB 0.578 29.236 28.738 -0.133 0.000 1.025 373 Q HN 0.585 nan 8.270 nan 0.000 0.511 374 I N -0.446 120.044 120.570 -0.133 0.000 3.366 374 I HA 0.003 4.174 4.170 0.002 0.000 0.267 374 I C 0.422 176.440 176.117 -0.164 0.000 1.149 374 I CA -0.156 61.049 61.300 -0.158 0.000 1.436 374 I CB 0.259 38.133 38.000 -0.210 0.000 1.379 374 I HN 0.081 nan 8.210 nan 0.000 0.460 375 L N -0.650 120.453 121.223 -0.200 0.000 2.479 375 L HA 0.395 4.736 4.340 0.002 0.000 0.249 375 L C 0.595 177.402 176.870 -0.105 0.000 1.178 375 L CA -0.683 54.046 54.840 -0.185 0.000 0.811 375 L CB -0.146 41.750 42.059 -0.270 0.000 1.187 375 L HN 0.191 nan 8.230 nan 0.000 0.480 376 E N -0.342 119.814 120.200 -0.074 0.000 2.791 376 E HA -0.186 4.165 4.350 0.002 0.000 0.271 376 E C 0.480 177.050 176.600 -0.050 0.000 1.044 376 E CA 1.034 57.395 56.400 -0.064 0.000 0.814 376 E CB -1.900 27.759 29.700 -0.067 0.000 1.400 376 E HN 1.447 nan 8.360 nan 0.000 0.423 377 G N 0.680 109.455 108.800 -0.041 0.000 3.251 377 G HA2 -0.112 3.849 3.960 0.002 0.000 0.680 377 G HA3 -0.112 3.849 3.960 0.002 0.000 0.680 377 G C 0.180 175.061 174.900 -0.032 0.000 1.129 377 G CA 0.268 45.354 45.100 -0.023 0.000 0.994 377 G HN 0.842 nan 8.290 nan 0.000 0.450 378 S N 1.585 117.261 115.700 -0.040 0.000 2.560 378 S HA 0.121 4.592 4.470 0.002 0.000 0.276 378 S C 1.472 176.057 174.600 -0.025 0.000 1.350 378 S CA 0.597 58.769 58.200 -0.047 0.000 1.024 378 S CB 0.898 64.067 63.200 -0.052 0.000 0.864 378 S HN 0.606 nan 8.310 nan 0.000 0.536 379 N N 1.533 120.217 118.700 -0.027 0.000 2.453 379 N HA -0.042 4.699 4.740 0.002 0.000 0.183 379 N C 1.360 176.869 175.510 -0.001 0.000 1.041 379 N CA 1.109 54.154 53.050 -0.008 0.000 0.900 379 N CB -0.471 38.011 38.487 -0.009 0.000 0.961 379 N HN 0.709 nan 8.380 nan 0.000 0.443 380 E N -0.123 120.071 120.200 -0.009 0.000 2.107 380 E HA -0.001 4.350 4.350 0.002 0.000 0.191 380 E C 1.975 178.579 176.600 0.007 0.000 0.982 380 E CA 0.321 56.720 56.400 -0.001 0.000 0.809 380 E CB -0.244 29.452 29.700 -0.007 0.000 0.756 380 E HN 0.029 nan 8.360 nan 0.000 0.459 381 V N 0.819 120.736 119.914 0.005 0.000 2.407 381 V HA -0.257 3.864 4.120 0.002 0.000 0.248 381 V C 2.076 178.182 176.094 0.019 0.000 1.055 381 V CA 1.323 63.632 62.300 0.016 0.000 1.049 381 V CB -0.389 31.445 31.823 0.017 0.000 0.662 381 V HN 0.329 nan 8.190 nan 0.000 0.455 382 M N -0.401 119.209 119.600 0.016 0.000 2.108 382 M HA -0.158 4.323 4.480 0.002 0.000 0.261 382 M C 2.281 178.596 176.300 0.025 0.000 1.066 382 M CA 1.724 57.037 55.300 0.021 0.000 1.107 382 M CB -1.258 31.356 32.600 0.024 0.000 1.356 382 M HN 0.307 nan 8.290 nan 0.000 0.406 383 R N -0.194 120.321 120.500 0.024 0.000 2.115 383 R HA -0.026 4.315 4.340 0.002 0.000 0.230 383 R C 2.209 178.522 176.300 0.023 0.000 1.111 383 R CA 0.974 57.089 56.100 0.025 0.000 0.976 383 R CB -0.392 29.922 30.300 0.023 0.000 0.870 383 R HN 0.371 nan 8.270 nan 0.000 0.445 384 I N 0.845 121.429 120.570 0.023 0.000 2.142 384 I HA -0.300 3.871 4.170 0.002 0.000 0.240 384 I C 2.236 178.369 176.117 0.027 0.000 1.078 384 I CA 1.377 62.691 61.300 0.024 0.000 1.343 384 I CB -0.261 37.755 38.000 0.027 0.000 1.046 384 I HN 0.133 nan 8.210 nan 0.000 0.405 385 L N 0.375 121.615 121.223 0.029 0.000 2.017 385 L HA -0.236 4.105 4.340 0.002 0.000 0.208 385 L C 2.518 179.403 176.870 0.025 0.000 1.073 385 L CA 1.575 56.433 54.840 0.030 0.000 0.745 385 L CB -0.474 41.603 42.059 0.030 0.000 0.894 385 L HN 0.217 nan 8.230 nan 0.000 0.432 386 I N -0.419 120.165 120.570 0.023 0.000 2.179 386 I HA -0.283 3.888 4.170 0.002 0.000 0.242 386 I C 2.810 178.938 176.117 0.018 0.000 1.088 386 I CA 1.585 62.897 61.300 0.020 0.000 1.357 386 I CB -0.405 37.609 38.000 0.022 0.000 1.051 386 I HN 0.336 nan 8.210 nan 0.000 0.409 387 S N 1.166 116.877 115.700 0.019 0.000 2.382 387 S HA -0.168 4.303 4.470 0.002 0.000 0.228 387 S C 2.106 176.716 174.600 0.016 0.000 1.027 387 S CA 0.767 58.977 58.200 0.017 0.000 0.991 387 S CB -0.547 62.663 63.200 0.017 0.000 0.823 387 S HN 0.368 nan 8.310 nan 0.000 0.469 388 R N 1.022 121.533 120.500 0.019 0.000 2.091 388 R HA -0.047 4.294 4.340 0.002 0.000 0.238 388 R C 2.846 179.157 176.300 0.018 0.000 1.136 388 R CA 1.468 57.579 56.100 0.019 0.000 0.959 388 R CB -0.844 29.470 30.300 0.023 0.000 0.856 388 R HN 0.567 nan 8.270 nan 0.000 0.437 389 S N 0.909 116.619 115.700 0.018 0.000 2.356 389 S HA -0.083 4.388 4.470 0.002 0.000 0.223 389 S C 2.011 176.618 174.600 0.012 0.000 1.032 389 S CA 0.977 59.186 58.200 0.015 0.000 1.005 389 S CB -0.111 63.098 63.200 0.014 0.000 0.867 389 S HN 0.204 nan 8.310 nan 0.000 0.449 390 L N 0.718 121.948 121.223 0.011 0.000 2.027 390 L HA -0.019 4.322 4.340 0.002 0.000 0.206 390 L C 2.365 179.240 176.870 0.009 0.000 1.074 390 L CA 1.140 55.986 54.840 0.009 0.000 0.745 390 L CB -0.411 41.653 42.059 0.009 0.000 0.898 390 L HN 0.333 nan 8.230 nan 0.000 0.433 391 L N -0.424 120.805 121.223 0.010 0.000 2.395 391 L HA -0.151 4.190 4.340 0.002 0.000 0.218 391 L C 2.686 179.562 176.870 0.010 0.000 1.130 391 L CA 0.637 55.483 54.840 0.010 0.000 0.826 391 L CB -0.381 41.684 42.059 0.010 0.000 0.941 391 L HN 0.445 nan 8.230 nan 0.000 0.451 392 Q N 1.076 120.883 119.800 0.011 0.000 2.187 392 Q HA -0.088 4.253 4.340 0.002 0.000 0.199 392 Q C 0.737 176.743 176.000 0.009 0.000 0.957 392 Q CA 0.352 56.161 55.803 0.011 0.000 0.857 392 Q CB -0.238 28.508 28.738 0.013 0.000 0.929 392 Q HN 0.613 nan 8.270 nan 0.000 0.453 393 E N 0.000 120.205 120.200 0.009 0.000 2.725 393 E HA 0.000 4.351 4.350 0.002 0.000 0.291 393 E CA 0.000 56.404 56.400 0.007 0.000 0.976 393 E CB 0.000 29.704 29.700 0.006 0.000 0.812 393 E HN 0.000 nan 8.360 nan 0.000 0.440