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 2uvz_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL TKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFXEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLM IDQQGYIKVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.623 174.600 0.038 0.000 1.055 14 S CA 0.000 58.212 58.200 0.020 0.000 1.107 14 S CB 0.000 63.211 63.200 0.019 0.000 0.593 15 V N 1.925 121.848 119.914 0.015 0.000 2.307 15 V HA -0.079 4.444 4.120 0.672 0.000 0.245 15 V C 2.756 178.915 176.094 0.108 0.000 1.045 15 V CA 2.334 64.657 62.300 0.038 0.000 1.024 15 V CB -0.926 30.889 31.823 -0.013 0.000 0.651 15 V HN 0.961 nan 8.190 nan 0.000 0.449 16 K N -0.174 120.261 120.400 0.059 0.000 2.147 16 K HA -0.253 4.471 4.320 0.672 0.000 0.205 16 K C 2.233 178.870 176.600 0.062 0.000 1.049 16 K CA 1.870 58.188 56.287 0.050 0.000 0.936 16 K CB -0.074 32.439 32.500 0.022 0.000 0.722 16 K HN 0.611 nan 8.250 nan 0.000 0.446 17 E N -0.317 119.928 120.200 0.075 0.000 2.047 17 E HA -0.203 4.550 4.350 0.672 0.000 0.191 17 E C 1.848 178.508 176.600 0.099 0.000 0.987 17 E CA 0.978 57.421 56.400 0.072 0.000 0.799 17 E CB -0.210 29.531 29.700 0.069 0.000 0.752 17 E HN 0.325 nan 8.360 nan 0.000 0.449 18 F N 1.422 121.372 119.950 0.000 0.000 2.095 18 F HA -0.199 4.726 4.527 0.664 0.000 0.298 18 F C 1.886 177.716 175.800 0.050 0.000 1.104 18 F CA 1.527 59.535 58.000 0.013 0.000 1.232 18 F CB -0.169 38.811 39.000 -0.033 0.000 0.987 18 F HN 0.018 nan 8.300 nan 0.000 0.475 19 L N -0.243 121.030 121.223 0.083 0.000 2.093 19 L HA -0.137 4.606 4.340 0.672 0.000 0.208 19 L C 2.814 179.630 176.870 -0.089 0.000 1.085 19 L CA 0.916 55.746 54.840 -0.018 0.000 0.755 19 L CB -1.171 40.935 42.059 0.078 0.000 0.904 19 L HN 0.274 nan 8.230 nan 0.000 0.435 20 A N 0.603 123.396 122.820 -0.045 0.000 1.865 20 A HA -0.250 4.473 4.320 0.672 0.000 0.217 20 A C 2.325 179.873 177.584 -0.060 0.000 1.191 20 A CA 1.935 53.947 52.037 -0.041 0.000 0.623 20 A CB -0.370 18.622 19.000 -0.013 0.000 0.826 20 A HN 0.327 nan 8.150 nan 0.000 0.444 21 K N -0.350 119.998 120.400 -0.085 0.000 2.057 21 K HA 0.013 4.736 4.320 0.672 0.000 0.206 21 K C 2.310 178.843 176.600 -0.111 0.000 1.050 21 K CA 1.033 57.268 56.287 -0.086 0.000 0.935 21 K CB -0.344 32.102 32.500 -0.091 0.000 0.715 21 K HN 0.435 nan 8.250 nan 0.000 0.439 22 A N 1.889 124.575 122.820 -0.222 0.000 1.908 22 A HA -0.246 4.478 4.320 0.672 0.000 0.218 22 A C 2.073 179.643 177.584 -0.023 0.000 1.181 22 A CA 1.831 53.784 52.037 -0.140 0.000 0.627 22 A CB -0.399 18.484 19.000 -0.195 0.000 0.818 22 A HN 0.220 nan 8.150 nan 0.000 0.445 23 K N -0.430 119.930 120.400 -0.067 0.000 2.097 23 K HA -0.168 4.555 4.320 0.672 0.000 0.205 23 K C 2.070 178.716 176.600 0.076 0.000 1.050 23 K CA 1.551 57.827 56.287 -0.018 0.000 0.938 23 K CB -0.126 32.334 32.500 -0.065 0.000 0.718 23 K HN 0.649 nan 8.250 nan 0.000 0.442 24 E N 0.295 120.517 120.200 0.037 0.000 2.072 24 E HA -0.202 4.551 4.350 0.672 0.000 0.191 24 E C 1.220 177.859 176.600 0.065 0.000 0.985 24 E CA 1.492 57.919 56.400 0.045 0.000 0.801 24 E CB 0.097 29.809 29.700 0.019 0.000 0.750 24 E HN 0.315 nan 8.360 nan 0.000 0.452 25 D N 0.139 120.581 120.400 0.070 0.000 2.097 25 D HA -0.182 4.862 4.640 0.672 0.000 0.195 25 D C 1.688 178.064 176.300 0.127 0.000 0.989 25 D CA 0.898 54.949 54.000 0.085 0.000 0.827 25 D CB -0.526 40.327 40.800 0.089 0.000 0.966 25 D HN 0.209 nan 8.370 nan 0.000 0.456 26 F N 1.415 121.382 119.950 0.029 0.000 2.095 26 F HA -0.142 4.788 4.527 0.672 0.000 0.298 26 F C 2.193 178.048 175.800 0.091 0.000 1.104 26 F CA 1.214 59.243 58.000 0.048 0.000 1.232 26 F CB -0.346 38.633 39.000 -0.034 0.000 0.987 26 F HN -0.119 nan 8.300 nan 0.000 0.475 27 L N 0.112 121.393 121.223 0.097 0.000 2.083 27 L HA -0.229 4.514 4.340 0.672 0.000 0.209 27 L C 2.428 179.309 176.870 0.018 0.000 1.083 27 L CA 1.509 56.378 54.840 0.049 0.000 0.752 27 L CB -0.685 41.451 42.059 0.127 0.000 0.899 27 L HN 0.132 nan 8.230 nan 0.000 0.433 28 K N 0.223 120.627 120.400 0.007 0.000 2.057 28 K HA -0.192 4.532 4.320 0.672 0.000 0.207 28 K C 2.120 178.695 176.600 -0.043 0.000 1.049 28 K CA 1.405 57.690 56.287 -0.005 0.000 0.931 28 K CB -0.059 32.443 32.500 0.004 0.000 0.714 28 K HN 0.274 nan 8.250 nan 0.000 0.440 29 K N -0.076 120.276 120.400 -0.080 0.000 2.116 29 K HA -0.118 4.606 4.320 0.672 0.000 0.203 29 K C 1.878 178.385 176.600 -0.154 0.000 1.052 29 K CA 0.838 57.060 56.287 -0.108 0.000 0.952 29 K CB -0.115 32.329 32.500 -0.093 0.000 0.729 29 K HN 0.353 nan 8.250 nan 0.000 0.446 30 W N 2.577 123.586 121.300 -0.485 0.000 2.335 30 W HA -0.216 4.846 4.660 0.671 0.000 0.311 30 W C 1.046 177.432 176.519 -0.221 0.000 1.213 30 W CA 1.481 58.542 57.345 -0.474 0.000 1.274 30 W CB 0.172 29.197 29.460 -0.725 0.000 1.148 30 W HN 0.041 nan 8.180 nan 0.000 0.498 31 E N -0.373 119.756 120.200 -0.118 0.000 2.358 31 E HA -0.072 4.681 4.350 0.672 0.000 0.195 31 E C 0.317 176.821 176.600 -0.159 0.000 1.010 31 E CA 0.706 57.014 56.400 -0.155 0.000 0.856 31 E CB -0.406 29.291 29.700 -0.006 0.000 0.795 31 E HN 0.170 nan 8.360 nan 0.000 0.504 32 N N 1.022 119.640 118.700 -0.137 0.000 2.791 32 N HA 0.196 5.339 4.740 0.672 0.000 0.265 32 N C -2.811 172.628 175.510 -0.118 0.000 1.580 32 N CA -1.519 51.464 53.050 -0.111 0.000 0.809 32 N CB 1.319 39.767 38.487 -0.065 0.000 1.178 32 N HN -0.155 nan 8.380 nan 0.000 0.499 33 P HA 0.103 nan 4.420 nan 0.000 0.268 33 P C -0.483 176.756 177.300 -0.101 0.000 1.205 33 P CA -0.171 62.840 63.100 -0.149 0.000 0.771 33 P CB 0.668 32.250 31.700 -0.198 0.000 0.858 34 A N 3.067 125.836 122.820 -0.085 0.000 2.445 34 A HA 0.320 5.043 4.320 0.672 0.000 0.242 34 A C 0.001 177.554 177.584 -0.053 0.000 1.075 34 A CA 0.258 52.264 52.037 -0.052 0.000 0.777 34 A CB -0.138 18.835 19.000 -0.044 0.000 1.013 34 A HN 0.604 nan 8.150 nan 0.000 0.493 35 Q N 1.070 120.868 119.800 -0.003 0.000 2.295 35 Q HA 0.366 5.110 4.340 0.672 0.000 0.268 35 Q C -0.710 175.347 176.000 0.096 0.000 1.010 35 Q CA -0.549 55.269 55.803 0.025 0.000 0.856 35 Q CB 1.170 29.917 28.738 0.016 0.000 1.349 35 Q HN 0.955 nan 8.270 nan 0.000 0.412 36 N N 1.373 120.174 118.700 0.168 0.000 2.708 36 N HA -0.163 4.980 4.740 0.672 0.000 0.255 36 N C -0.254 175.375 175.510 0.198 0.000 1.046 36 N CA 1.439 54.620 53.050 0.219 0.000 0.715 36 N CB -0.842 37.744 38.487 0.165 0.000 0.895 36 N HN 0.740 nan 8.380 nan 0.000 0.545 37 T N -2.959 111.752 114.554 0.262 0.000 3.069 37 T HA 0.691 5.445 4.350 0.672 0.000 0.252 37 T C 0.670 175.549 174.700 0.298 0.000 1.053 37 T CA 0.458 62.719 62.100 0.269 0.000 0.964 37 T CB 0.538 69.578 68.868 0.286 0.000 1.005 37 T HN 0.648 nan 8.240 nan 0.000 0.532 38 A N 0.304 123.244 122.820 0.200 0.000 2.524 38 A HA 0.717 5.440 4.320 0.672 0.000 0.303 38 A C -1.689 175.548 177.584 -0.578 0.000 1.195 38 A CA -0.870 51.088 52.037 -0.132 0.000 0.651 38 A CB 0.998 19.879 19.000 -0.199 0.000 1.323 38 A HN 0.416 nan 8.150 nan 0.000 0.479 39 H N -0.194 118.310 119.070 -0.944 0.000 2.930 39 H HA 0.388 5.347 4.556 0.672 0.000 0.371 39 H C 0.201 174.984 175.328 -0.908 0.000 1.169 39 H CA -0.388 55.010 56.048 -1.084 0.000 1.157 39 H CB 1.888 31.370 29.762 -0.467 0.000 1.789 39 H HN 0.580 nan 8.280 nan 0.000 0.547 40 L N 1.967 122.653 121.223 -0.894 0.000 2.051 40 L HA -0.244 4.500 4.340 0.672 0.000 0.214 40 L C 1.561 178.503 176.870 0.120 0.000 1.076 40 L CA 2.569 57.286 54.840 -0.205 0.000 0.758 40 L CB -0.261 41.627 42.059 -0.285 0.000 0.890 40 L HN 0.710 nan 8.230 nan 0.000 0.433 41 D N -1.588 118.963 120.400 0.252 0.000 2.371 41 D HA -0.215 4.829 4.640 0.672 0.000 0.221 41 D C 1.700 177.971 176.300 -0.048 0.000 0.986 41 D CA 0.698 54.752 54.000 0.090 0.000 0.899 41 D CB -0.289 40.521 40.800 0.016 0.000 0.902 41 D HN 0.447 nan 8.370 nan 0.000 0.530 42 Q N -1.067 118.656 119.800 -0.128 0.000 2.444 42 Q HA 0.153 4.897 4.340 0.672 0.000 0.206 42 Q C -0.482 175.184 176.000 -0.558 0.000 0.948 42 Q CA 0.249 55.811 55.803 -0.401 0.000 0.946 42 Q CB 0.133 28.540 28.738 -0.553 0.000 1.027 42 Q HN 0.303 nan 8.270 nan 0.000 0.513 43 F N 0.070 120.017 119.950 -0.005 0.000 2.563 43 F HA 0.306 5.237 4.527 0.672 0.000 0.316 43 F C -0.009 175.801 175.800 0.017 0.000 1.076 43 F CA -1.209 56.819 58.000 0.046 0.000 0.921 43 F CB 1.624 40.673 39.000 0.082 0.000 1.209 43 F HN -0.205 nan 8.300 nan 0.000 0.462 44 E N 3.288 123.603 120.200 0.192 0.000 2.134 44 E HA 0.204 4.957 4.350 0.672 0.000 0.278 44 E C -0.472 176.205 176.600 0.129 0.000 0.959 44 E CA -0.847 55.620 56.400 0.112 0.000 0.783 44 E CB 0.996 30.724 29.700 0.048 0.000 1.095 44 E HN 0.524 nan 8.360 nan 0.000 0.399 45 R N 5.872 126.434 120.500 0.104 0.000 2.347 45 R HA 0.091 4.834 4.340 0.672 0.000 0.304 45 R C 0.206 176.542 176.300 0.060 0.000 1.072 45 R CA -0.078 56.071 56.100 0.081 0.000 0.980 45 R CB 0.435 30.778 30.300 0.072 0.000 0.986 45 R HN 0.662 nan 8.270 nan 0.000 0.448 46 I N 2.365 122.963 120.570 0.047 0.000 3.366 46 I HA 0.212 4.786 4.170 0.672 0.000 0.267 46 I C 0.426 176.554 176.117 0.018 0.000 1.149 46 I CA 0.680 62.002 61.300 0.037 0.000 1.436 46 I CB -0.461 37.564 38.000 0.042 0.000 1.379 46 I HN 0.569 nan 8.210 nan 0.000 0.460 47 K N 0.316 120.712 120.400 -0.006 0.000 2.572 47 K HA 0.298 5.022 4.320 0.672 0.000 0.263 47 K C -1.194 175.397 176.600 -0.014 0.000 0.932 47 K CA -0.319 55.968 56.287 0.001 0.000 0.838 47 K CB 1.976 34.472 32.500 -0.007 0.000 1.366 47 K HN -0.125 nan 8.250 nan 0.000 0.425 48 T N 4.474 119.045 114.554 0.028 0.000 2.779 48 T HA 0.213 4.966 4.350 0.672 0.000 0.296 48 T C 1.211 175.935 174.700 0.040 0.000 0.938 48 T CA -0.165 61.941 62.100 0.009 0.000 1.119 48 T CB 0.363 69.247 68.868 0.027 0.000 0.891 48 T HN 0.452 nan 8.240 nan 0.000 0.526 49 L N 2.232 123.418 121.223 -0.063 0.000 2.513 49 L HA 0.388 5.132 4.340 0.672 0.000 0.222 49 L C 1.310 178.194 176.870 0.024 0.000 1.096 49 L CA -0.099 54.719 54.840 -0.036 0.000 0.857 49 L CB 0.121 42.015 42.059 -0.275 0.000 1.026 49 L HN 0.758 nan 8.230 nan 0.000 0.469 50 G N -1.259 107.355 108.800 -0.311 0.000 2.616 50 G HA2 0.454 4.818 3.960 0.672 0.000 0.294 50 G HA3 0.454 4.818 3.960 0.672 0.000 0.294 50 G C -1.625 172.953 174.900 -0.536 0.000 1.489 50 G CA -0.193 44.548 45.100 -0.598 0.000 0.836 50 G HN -0.270 nan 8.290 nan 0.000 0.527 51 T N -1.177 113.041 114.554 -0.560 0.000 2.942 51 T HA 0.873 5.626 4.350 0.672 0.000 0.327 51 T C -0.044 174.583 174.700 -0.122 0.000 1.360 51 T CA 0.766 62.702 62.100 -0.274 0.000 1.055 51 T CB 1.485 70.209 68.868 -0.240 0.000 1.261 51 T HN 2.235 nan 8.240 nan 0.000 0.485 52 G N 0.801 109.578 108.800 -0.038 0.000 2.427 52 G HA2 0.416 4.779 3.960 0.672 0.000 0.306 52 G HA3 0.416 4.779 3.960 0.672 0.000 0.306 52 G C 0.852 175.787 174.900 0.058 0.000 1.280 52 G CA 0.350 45.469 45.100 0.031 0.000 0.837 52 G HN 1.210 nan 8.290 nan 0.000 0.482 53 S N -1.023 114.745 115.700 0.113 0.000 2.442 53 S HA 0.046 4.919 4.470 0.672 0.000 0.236 53 S C 1.288 175.896 174.600 0.015 0.000 1.007 53 S CA 1.161 59.406 58.200 0.076 0.000 0.965 53 S CB -0.280 62.991 63.200 0.118 0.000 0.773 53 S HN 0.365 nan 8.310 nan 0.000 0.504 54 F N 2.802 122.734 119.950 -0.030 0.000 2.713 54 F HA 0.481 5.413 4.527 0.674 0.000 0.294 54 F C 1.581 177.336 175.800 -0.075 0.000 1.152 54 F CA 0.312 58.283 58.000 -0.049 0.000 1.385 54 F CB 0.021 38.979 39.000 -0.070 0.000 0.981 54 F HN 0.546 nan 8.300 nan 0.000 0.514 55 G N 1.446 110.254 108.800 0.014 0.000 2.472 55 G HA2 -0.103 4.260 3.960 0.672 0.000 0.205 55 G HA3 -0.103 4.260 3.960 0.672 0.000 0.205 55 G C -0.969 173.900 174.900 -0.052 0.000 1.270 55 G CA -0.691 44.379 45.100 -0.050 0.000 0.974 55 G HN 0.446 nan 8.290 nan 0.000 0.542 56 R N -2.063 118.390 120.500 -0.078 0.000 2.739 56 R HA 0.766 5.510 4.340 0.672 0.000 0.271 56 R C -1.520 174.736 176.300 -0.074 0.000 1.010 56 R CA -1.026 55.019 56.100 -0.092 0.000 0.897 56 R CB 1.847 32.085 30.300 -0.104 0.000 1.236 56 R HN 0.896 nan 8.270 nan 0.000 0.466 57 V N 2.412 122.282 119.914 -0.073 0.000 2.487 57 V HA 0.497 5.020 4.120 0.672 0.000 0.298 57 V C -0.172 175.888 176.094 -0.057 0.000 1.028 57 V CA -0.665 61.612 62.300 -0.038 0.000 0.860 57 V CB 1.664 33.493 31.823 0.010 0.000 0.991 57 V HN 0.650 nan 8.190 nan 0.000 0.427 58 M N 4.574 124.149 119.600 -0.042 0.000 2.465 58 M HA 0.515 5.398 4.480 0.672 0.000 0.316 58 M C -1.040 175.219 176.300 -0.068 0.000 1.121 58 M CA -0.936 54.333 55.300 -0.052 0.000 0.934 58 M CB 2.326 34.913 32.600 -0.021 0.000 1.692 58 M HN 0.482 nan 8.290 nan 0.000 0.444 59 L N 4.359 125.502 121.223 -0.132 0.000 2.360 59 L HA 0.521 5.265 4.340 0.672 0.000 0.276 59 L C -0.684 176.160 176.870 -0.044 0.000 1.121 59 L CA -0.107 54.614 54.840 -0.198 0.000 0.845 59 L CB 0.684 42.517 42.059 -0.376 0.000 1.143 59 L HN 0.527 nan 8.230 nan 0.000 0.452 60 V N 2.208 122.146 119.914 0.041 0.000 3.040 60 V HA 0.651 5.174 4.120 0.672 0.000 0.312 60 V C -0.717 175.489 176.094 0.186 0.000 1.115 60 V CA -1.089 61.296 62.300 0.141 0.000 0.998 60 V CB 1.771 33.694 31.823 0.166 0.000 1.042 60 V HN 0.808 nan 8.190 nan 0.000 0.433 61 K N 1.365 121.847 120.400 0.136 0.000 2.274 61 K HA 0.445 5.168 4.320 0.672 0.000 0.262 61 K C -1.074 175.628 176.600 0.169 0.000 0.961 61 K CA -0.752 55.510 56.287 -0.042 0.000 0.833 61 K CB 0.902 33.247 32.500 -0.259 0.000 1.102 61 K HN 1.047 nan 8.250 nan 0.000 0.436 62 H N 5.169 124.292 119.070 0.088 0.000 2.819 62 H HA 0.056 5.017 4.556 0.674 0.000 0.303 62 H C 1.128 176.360 175.328 -0.160 0.000 1.058 62 H CA -0.025 55.976 56.048 -0.078 0.000 1.471 62 H CB 0.766 30.629 29.762 0.168 0.000 1.480 62 H HN 0.636 nan 8.280 nan 0.000 0.517 63 M N 3.191 122.500 119.600 -0.485 0.000 2.086 63 M HA -0.118 4.765 4.480 0.672 0.000 0.261 63 M C 1.864 177.942 176.300 -0.370 0.000 1.067 63 M CA 1.314 56.402 55.300 -0.354 0.000 1.116 63 M CB -0.731 31.682 32.600 -0.311 0.000 1.348 63 M HN 0.630 nan 8.290 nan 0.000 0.407 64 E N 0.399 120.254 120.200 -0.575 0.000 2.150 64 E HA -0.116 4.637 4.350 0.672 0.000 0.193 64 E C 1.854 178.336 176.600 -0.196 0.000 0.985 64 E CA 1.965 58.150 56.400 -0.357 0.000 0.814 64 E CB 0.043 29.523 29.700 -0.367 0.000 0.752 64 E HN 0.627 nan 8.360 nan 0.000 0.466 65 T N -5.437 109.019 114.554 -0.165 0.000 2.990 65 T HA 0.293 5.046 4.350 0.672 0.000 0.249 65 T C 1.616 176.304 174.700 -0.020 0.000 1.039 65 T CA 0.450 62.545 62.100 -0.008 0.000 1.036 65 T CB 0.487 69.445 68.868 0.150 0.000 0.994 65 T HN 0.225 nan 8.240 nan 0.000 0.489 66 G N 2.089 110.848 108.800 -0.069 0.000 2.162 66 G HA2 -0.253 4.110 3.960 0.672 0.000 0.260 66 G HA3 -0.253 4.110 3.960 0.672 0.000 0.260 66 G C -0.076 174.753 174.900 -0.118 0.000 0.976 66 G CA -0.042 45.003 45.100 -0.093 0.000 0.655 66 G HN 0.622 nan 8.290 nan 0.000 0.533 67 N N 1.003 119.673 118.700 -0.049 0.000 2.492 67 N HA 0.251 5.394 4.740 0.672 0.000 0.260 67 N C 0.178 175.493 175.510 -0.326 0.000 1.215 67 N CA 0.239 53.198 53.050 -0.151 0.000 0.923 67 N CB 0.254 38.638 38.487 -0.173 0.000 1.092 67 N HN 0.375 nan 8.380 nan 0.000 0.448 68 H N 1.539 120.462 119.070 -0.245 0.000 2.487 68 H HA 0.320 5.278 4.556 0.671 0.000 0.333 68 H C -0.551 174.562 175.328 -0.359 0.000 1.114 68 H CA 0.203 56.139 56.048 -0.186 0.000 1.310 68 H CB 0.821 30.533 29.762 -0.084 0.000 1.462 68 H HN 0.452 nan 8.280 nan 0.000 0.516 69 Y N -0.782 119.668 120.300 0.249 0.000 2.588 69 Y HA 0.423 5.372 4.550 0.665 0.000 0.343 69 Y C -0.155 175.815 175.900 0.117 0.000 1.065 69 Y CA -1.062 57.175 58.100 0.228 0.000 1.038 69 Y CB 1.484 40.084 38.460 0.233 0.000 1.297 69 Y HN 0.679 nan 8.280 nan 0.000 0.467 70 A N 2.759 125.790 122.820 0.352 0.000 2.289 70 A HA 0.648 5.371 4.320 0.672 0.000 0.298 70 A C -0.654 177.002 177.584 0.120 0.000 1.208 70 A CA -0.500 51.657 52.037 0.201 0.000 0.845 70 A CB 0.174 19.328 19.000 0.256 0.000 1.125 70 A HN 0.779 nan 8.150 nan 0.000 0.517 71 M N 3.569 123.189 119.600 0.033 0.000 2.078 71 M HA 0.350 5.234 4.480 0.672 0.000 0.320 71 M C -0.391 175.895 176.300 -0.023 0.000 0.969 71 M CA -0.428 54.853 55.300 -0.033 0.000 0.929 71 M CB 0.812 33.348 32.600 -0.107 0.000 1.504 71 M HN 0.694 nan 8.290 nan 0.000 0.419 72 K N 5.734 126.118 120.400 -0.026 0.000 2.297 72 K HA 0.501 5.224 4.320 0.672 0.000 0.286 72 K C -1.475 175.053 176.600 -0.121 0.000 1.053 72 K CA -0.190 56.070 56.287 -0.044 0.000 0.940 72 K CB 0.640 33.136 32.500 -0.008 0.000 1.019 72 K HN 0.737 nan 8.250 nan 0.000 0.475 73 I N 6.316 126.788 120.570 -0.163 0.000 2.418 73 I HA 0.287 4.861 4.170 0.672 0.000 0.287 73 I C -0.744 175.187 176.117 -0.309 0.000 1.008 73 I CA -0.858 60.246 61.300 -0.327 0.000 1.104 73 I CB 1.416 39.257 38.000 -0.265 0.000 1.264 73 I HN 0.419 nan 8.210 nan 0.000 0.438 74 L N 4.826 125.797 121.223 -0.421 0.000 2.346 74 L HA 0.466 5.209 4.340 0.672 0.000 0.276 74 L C -0.346 176.267 176.870 -0.429 0.000 1.006 74 L CA -0.728 53.898 54.840 -0.356 0.000 0.817 74 L CB 1.875 43.736 42.059 -0.331 0.000 1.272 74 L HN 0.531 nan 8.230 nan 0.000 0.421 75 D N 2.629 122.842 120.400 -0.312 0.000 2.316 75 D HA 0.089 5.132 4.640 0.672 0.000 0.245 75 D C 0.754 176.880 176.300 -0.289 0.000 1.171 75 D CA -0.067 53.768 54.000 -0.276 0.000 0.856 75 D CB 1.385 42.078 40.800 -0.179 0.000 1.090 75 D HN 0.455 nan 8.370 nan 0.000 0.476 76 K N 2.448 122.633 120.400 -0.359 0.000 2.063 76 K HA -0.208 4.515 4.320 0.672 0.000 0.208 76 K C 1.876 178.441 176.600 -0.059 0.000 1.048 76 K CA 1.373 57.435 56.287 -0.375 0.000 0.928 76 K CB 0.170 32.437 32.500 -0.389 0.000 0.713 76 K HN 0.558 nan 8.250 nan 0.000 0.442 77 Q N 0.619 120.385 119.800 -0.057 0.000 2.084 77 Q HA -0.148 4.595 4.340 0.672 0.000 0.202 77 Q C 1.960 177.941 176.000 -0.032 0.000 0.978 77 Q CA 1.382 57.176 55.803 -0.014 0.000 0.844 77 Q CB -0.009 28.713 28.738 -0.027 0.000 0.898 77 Q HN 0.262 nan 8.270 nan 0.000 0.426 78 K N 0.047 120.403 120.400 -0.074 0.000 2.097 78 K HA -0.100 4.623 4.320 0.672 0.000 0.205 78 K C 2.103 178.637 176.600 -0.110 0.000 1.050 78 K CA 1.116 57.346 56.287 -0.095 0.000 0.938 78 K CB -0.064 32.364 32.500 -0.121 0.000 0.718 78 K HN 0.022 nan 8.250 nan 0.000 0.442 79 V N 1.191 121.050 119.914 -0.091 0.000 2.295 79 V HA -0.237 4.286 4.120 0.672 0.000 0.246 79 V C 2.297 178.410 176.094 0.031 0.000 1.049 79 V CA 1.550 63.828 62.300 -0.037 0.000 1.024 79 V CB -0.333 31.521 31.823 0.052 0.000 0.648 79 V HN 0.080 nan 8.190 nan 0.000 0.447 80 V N -0.307 119.656 119.914 0.082 0.000 2.295 80 V HA -0.297 4.226 4.120 0.672 0.000 0.246 80 V C 2.412 178.502 176.094 -0.006 0.000 1.049 80 V CA 2.128 64.454 62.300 0.043 0.000 1.024 80 V CB -0.746 31.108 31.823 0.052 0.000 0.648 80 V HN 0.530 nan 8.190 nan 0.000 0.447 81 K N -0.252 120.136 120.400 -0.020 0.000 2.097 81 K HA -0.078 4.646 4.320 0.672 0.000 0.206 81 K C 1.875 178.452 176.600 -0.038 0.000 1.049 81 K CA 1.220 57.489 56.287 -0.029 0.000 0.933 81 K CB -0.235 32.245 32.500 -0.034 0.000 0.717 81 K HN 0.373 nan 8.250 nan 0.000 0.442 82 L N 0.850 122.030 121.223 -0.072 0.000 2.599 82 L HA 0.016 4.760 4.340 0.672 0.000 0.230 82 L C -0.008 176.851 176.870 -0.018 0.000 1.141 82 L CA 0.284 55.073 54.840 -0.085 0.000 0.877 82 L CB -0.153 41.744 42.059 -0.271 0.000 1.009 82 L HN 0.162 nan 8.230 nan 0.000 0.447 83 K N 0.156 120.548 120.400 -0.012 0.000 3.125 83 K HA -0.207 4.516 4.320 0.672 0.000 0.268 83 K C 0.082 176.688 176.600 0.010 0.000 1.078 83 K CA 0.201 56.485 56.287 -0.006 0.000 0.775 83 K CB -1.184 31.315 32.500 -0.002 0.000 1.253 83 K HN 0.327 nan 8.250 nan 0.000 0.486 84 Q N -0.389 119.436 119.800 0.042 0.000 2.175 84 Q HA 0.254 4.997 4.340 0.672 0.000 0.225 84 Q C 1.498 177.591 176.000 0.154 0.000 0.837 84 Q CA -0.031 55.853 55.803 0.135 0.000 1.032 84 Q CB 0.267 29.105 28.738 0.167 0.000 1.137 84 Q HN 0.478 nan 8.270 nan 0.000 0.483 85 I N 0.241 120.849 120.570 0.064 0.000 2.113 85 I HA -0.298 4.276 4.170 0.672 0.000 0.238 85 I C 2.297 178.463 176.117 0.081 0.000 1.070 85 I CA 1.398 62.715 61.300 0.029 0.000 1.332 85 I CB 0.029 37.895 38.000 -0.223 0.000 1.044 85 I HN 0.181 nan 8.210 nan 0.000 0.402 86 E N 0.591 120.802 120.200 0.018 0.000 2.077 86 E HA -0.241 4.512 4.350 0.672 0.000 0.193 86 E C 2.083 178.819 176.600 0.226 0.000 0.989 86 E CA 1.692 58.135 56.400 0.072 0.000 0.800 86 E CB -0.220 29.485 29.700 0.008 0.000 0.746 86 E HN 0.526 nan 8.360 nan 0.000 0.452 87 H N -1.466 117.724 119.070 0.200 0.000 2.387 87 H HA -0.071 4.890 4.556 0.675 0.000 0.299 87 H C 1.817 177.294 175.328 0.249 0.000 1.090 87 H CA 1.357 57.555 56.048 0.250 0.000 1.332 87 H CB 0.193 30.150 29.762 0.324 0.000 1.386 87 H HN 0.169 nan 8.280 nan 0.000 0.516 88 T N 0.828 115.611 114.554 0.382 0.000 2.777 88 T HA -0.087 4.667 4.350 0.672 0.000 0.266 88 T C 2.151 177.076 174.700 0.376 0.000 1.040 88 T CA 0.730 63.040 62.100 0.350 0.000 1.141 88 T CB -0.150 68.928 68.868 0.351 0.000 0.868 88 T HN 0.212 nan 8.240 nan 0.000 0.444 89 L N 1.136 122.572 121.223 0.355 0.000 2.083 89 L HA -0.111 4.632 4.340 0.672 0.000 0.209 89 L C 2.578 179.579 176.870 0.219 0.000 1.083 89 L CA 0.859 55.872 54.840 0.288 0.000 0.752 89 L CB -0.700 41.482 42.059 0.205 0.000 0.899 89 L HN 0.194 nan 8.230 nan 0.000 0.433 90 N N 0.294 119.155 118.700 0.268 0.000 2.043 90 N HA -0.258 4.886 4.740 0.672 0.000 0.193 90 N C 1.754 177.454 175.510 0.316 0.000 1.037 90 N CA 1.597 54.834 53.050 0.313 0.000 0.851 90 N CB -0.308 38.387 38.487 0.347 0.000 1.027 90 N HN 0.393 nan 8.380 nan 0.000 0.422 91 E N 0.862 121.244 120.200 0.302 0.000 2.070 91 E HA -0.226 4.527 4.350 0.672 0.000 0.197 91 E C 1.906 178.627 176.600 0.201 0.000 1.004 91 E CA 1.269 57.847 56.400 0.297 0.000 0.805 91 E CB 0.048 29.908 29.700 0.268 0.000 0.744 91 E HN 0.162 nan 8.360 nan 0.000 0.451 92 K N 0.885 121.365 120.400 0.134 0.000 2.025 92 K HA -0.179 4.545 4.320 0.672 0.000 0.207 92 K C 2.321 178.886 176.600 -0.059 0.000 1.049 92 K CA 1.254 57.508 56.287 -0.056 0.000 0.933 92 K CB -0.248 32.030 32.500 -0.370 0.000 0.714 92 K HN 0.048 nan 8.250 nan 0.000 0.438 93 R N 0.479 120.980 120.500 0.002 0.000 2.081 93 R HA -0.057 4.686 4.340 0.672 0.000 0.235 93 R C 2.419 178.835 176.300 0.194 0.000 1.131 93 R CA 1.341 57.436 56.100 -0.007 0.000 0.960 93 R CB -0.175 30.059 30.300 -0.109 0.000 0.856 93 R HN 0.210 nan 8.270 nan 0.000 0.436 94 I N 0.488 121.270 120.570 0.354 0.000 2.193 94 I HA -0.276 4.298 4.170 0.672 0.000 0.240 94 I C 2.164 178.433 176.117 0.254 0.000 1.084 94 I CA 1.063 62.644 61.300 0.469 0.000 1.365 94 I CB -0.184 38.124 38.000 0.514 0.000 1.064 94 I HN 0.188 nan 8.210 nan 0.000 0.410 95 L N 0.595 121.861 121.223 0.070 0.000 2.131 95 L HA -0.232 4.511 4.340 0.672 0.000 0.210 95 L C 2.602 179.459 176.870 -0.021 0.000 1.092 95 L CA 1.269 56.058 54.840 -0.085 0.000 0.759 95 L CB -0.582 41.388 42.059 -0.148 0.000 0.903 95 L HN 0.416 nan 8.230 nan 0.000 0.435 96 Q N -0.244 119.549 119.800 -0.011 0.000 2.369 96 Q HA -0.045 4.698 4.340 0.672 0.000 0.206 96 Q C 1.732 177.735 176.000 0.006 0.000 0.963 96 Q CA 1.414 57.198 55.803 -0.032 0.000 0.894 96 Q CB -0.236 28.454 28.738 -0.081 0.000 0.965 96 Q HN 0.323 nan 8.270 nan 0.000 0.475 97 A N 0.624 123.489 122.820 0.075 0.000 2.140 97 A HA 0.346 5.069 4.320 0.672 0.000 0.209 97 A C 0.894 178.660 177.584 0.303 0.000 1.181 97 A CA 0.269 52.347 52.037 0.068 0.000 0.824 97 A CB -0.004 18.880 19.000 -0.193 0.000 0.879 97 A HN 0.342 nan 8.150 nan 0.000 0.480 98 V N -1.432 118.700 119.914 0.363 0.000 3.083 98 V HA 0.573 5.096 4.120 0.672 0.000 0.306 98 V C -0.395 175.865 176.094 0.276 0.000 1.077 98 V CA -0.787 61.774 62.300 0.434 0.000 1.073 98 V CB 1.278 33.329 31.823 0.380 0.000 1.081 98 V HN 0.328 nan 8.190 nan 0.000 0.474 99 N N 1.331 120.213 118.700 0.303 0.000 2.616 99 N HA 0.467 5.610 4.740 0.672 0.000 0.281 99 N C -2.082 173.468 175.510 0.067 0.000 1.145 99 N CA -0.216 52.920 53.050 0.144 0.000 0.919 99 N CB 1.741 40.306 38.487 0.130 0.000 1.509 99 N HN 0.815 nan 8.380 nan 0.000 0.537 100 F N 3.894 123.696 119.950 -0.247 0.000 2.672 100 F HA 0.456 5.364 4.527 0.634 0.000 0.311 100 F C -1.870 173.709 175.800 -0.369 0.000 1.113 100 F CA -1.438 56.320 58.000 -0.403 0.000 0.996 100 F CB 1.855 40.430 39.000 -0.709 0.000 1.286 100 F HN 0.227 nan 8.300 nan 0.000 0.441 101 P HA -0.102 nan 4.420 nan 0.000 0.219 101 P C 0.432 177.312 177.300 -0.701 0.000 1.146 101 P CA 1.564 64.024 63.100 -1.067 0.000 0.808 101 P CB -0.008 30.625 31.700 -1.777 0.000 0.779 102 F N -1.830 118.053 119.950 -0.111 0.000 2.684 102 F HA 0.312 4.888 4.527 0.082 0.000 0.298 102 F C 0.771 176.665 175.800 0.157 0.000 1.120 102 F CA -0.609 57.437 58.000 0.076 0.000 1.332 102 F CB -0.572 38.514 39.000 0.143 0.000 0.986 102 F HN -0.207 nan 8.300 nan 0.000 0.524 103 L N -0.063 121.296 121.223 0.228 0.000 2.323 103 L HA 0.573 5.316 4.340 0.672 0.000 0.265 103 L C 0.181 177.106 176.870 0.091 0.000 1.012 103 L CA -0.903 54.042 54.840 0.176 0.000 0.820 103 L CB 2.359 44.513 42.059 0.158 0.000 1.334 103 L HN 0.013 nan 8.230 nan 0.000 0.427 104 T N -1.622 112.973 114.554 0.068 0.000 3.042 104 T HA 0.295 5.048 4.350 0.672 0.000 0.356 104 T C -0.131 174.568 174.700 -0.003 0.000 1.233 104 T CA -0.969 61.164 62.100 0.055 0.000 1.038 104 T CB 0.256 69.186 68.868 0.104 0.000 1.089 104 T HN 0.616 nan 8.240 nan 0.000 0.531 105 K N 3.336 123.729 120.400 -0.011 0.000 2.285 105 K HA 0.240 4.963 4.320 0.672 0.000 0.255 105 K C -0.170 176.403 176.600 -0.045 0.000 1.000 105 K CA -0.710 55.555 56.287 -0.035 0.000 0.887 105 K CB 0.423 32.918 32.500 -0.009 0.000 0.997 105 K HN 0.499 nan 8.250 nan 0.000 0.510 106 L N 2.494 123.678 121.223 -0.066 0.000 2.360 106 L HA 0.022 4.765 4.340 0.672 0.000 0.276 106 L C 1.327 178.101 176.870 -0.160 0.000 1.121 106 L CA -0.343 54.446 54.840 -0.086 0.000 0.845 106 L CB 0.786 42.797 42.059 -0.081 0.000 1.143 106 L HN 0.775 nan 8.230 nan 0.000 0.452 107 E N 3.051 123.102 120.200 -0.249 0.000 2.086 107 E HA 0.096 4.850 4.350 0.672 0.000 0.190 107 E C -0.251 175.799 176.600 -0.917 0.000 0.975 107 E CA 1.060 57.104 56.400 -0.592 0.000 0.813 107 E CB 0.218 29.497 29.700 -0.702 0.000 0.768 107 E HN 0.400 nan 8.360 nan 0.000 0.457 108 F N -0.751 119.138 119.950 -0.101 0.000 2.662 108 F HA 0.391 5.322 4.527 0.674 0.000 0.312 108 F C -0.156 175.655 175.800 0.020 0.000 1.113 108 F CA -1.126 56.880 58.000 0.010 0.000 0.951 108 F CB 1.821 40.894 39.000 0.122 0.000 1.344 108 F HN -0.283 nan 8.300 nan 0.000 0.462 109 S N 0.947 116.830 115.700 0.305 0.000 2.550 109 S HA 0.929 5.802 4.470 0.672 0.000 0.270 109 S C -1.405 173.421 174.600 0.377 0.000 1.145 109 S CA -0.734 57.565 58.200 0.166 0.000 0.852 109 S CB 2.357 65.526 63.200 -0.051 0.000 1.119 109 S HN 1.006 nan 8.310 nan 0.000 0.465 110 F N -1.340 118.809 119.950 0.331 0.000 2.858 110 F HA 0.841 5.771 4.527 0.673 0.000 0.319 110 F C -1.535 174.501 175.800 0.393 0.000 1.166 110 F CA -1.097 57.080 58.000 0.295 0.000 0.899 110 F CB 1.004 40.079 39.000 0.126 0.000 1.332 110 F HN 0.910 nan 8.300 nan 0.000 0.461 111 K N -0.115 120.556 120.400 0.452 0.000 2.512 111 K HA 0.735 5.459 4.320 0.672 0.000 0.263 111 K C -2.175 174.582 176.600 0.262 0.000 0.966 111 K CA -0.706 55.729 56.287 0.246 0.000 0.851 111 K CB 2.978 35.483 32.500 0.008 0.000 1.395 111 K HN 0.789 nan 8.250 nan 0.000 0.440 112 D N -0.360 120.163 120.400 0.206 0.000 2.784 112 D HA 0.161 5.204 4.640 0.672 0.000 0.256 112 D C 0.316 176.652 176.300 0.060 0.000 1.129 112 D CA -0.672 53.406 54.000 0.130 0.000 1.102 112 D CB 0.083 40.962 40.800 0.131 0.000 1.330 112 D HN 0.648 nan 8.370 nan 0.000 0.626 113 N N -1.024 117.707 118.700 0.051 0.000 2.149 113 N HA -0.126 5.017 4.740 0.672 0.000 0.188 113 N C 1.107 176.611 175.510 -0.010 0.000 1.019 113 N CA 1.423 54.488 53.050 0.026 0.000 0.857 113 N CB 0.012 38.517 38.487 0.031 0.000 0.997 113 N HN 0.206 nan 8.380 nan 0.000 0.426 114 S N -0.731 114.955 115.700 -0.024 0.000 2.545 114 S HA 0.182 5.055 4.470 0.672 0.000 0.232 114 S C 0.175 174.661 174.600 -0.191 0.000 1.070 114 S CA -0.135 58.020 58.200 -0.076 0.000 0.923 114 S CB 0.398 63.573 63.200 -0.043 0.000 0.806 114 S HN 0.247 nan 8.310 nan 0.000 0.506 115 N N 0.656 119.214 118.700 -0.235 0.000 2.380 115 N HA 0.546 5.689 4.740 0.672 0.000 0.290 115 N C -1.399 173.681 175.510 -0.717 0.000 1.236 115 N CA -0.448 52.286 53.050 -0.526 0.000 0.780 115 N CB 1.420 39.486 38.487 -0.701 0.000 1.438 115 N HN 0.067 nan 8.380 nan 0.000 0.491 116 L N 1.104 121.754 121.223 -0.955 0.000 2.329 116 L HA 0.522 5.266 4.340 0.672 0.000 0.279 116 L C -1.174 175.123 176.870 -0.955 0.000 1.014 116 L CA -0.781 53.447 54.840 -1.020 0.000 0.814 116 L CB 0.807 42.078 42.059 -1.313 0.000 1.257 116 L HN 0.414 nan 8.230 nan 0.000 0.424 117 Y N 2.535 122.550 120.300 -0.475 0.000 2.391 117 Y HA 0.647 5.599 4.550 0.670 0.000 0.341 117 Y C -0.201 175.496 175.900 -0.339 0.000 0.965 117 Y CA -0.698 57.060 58.100 -0.570 0.000 1.067 117 Y CB 2.120 39.789 38.460 -1.318 0.000 1.199 117 Y HN 0.410 nan 8.280 nan 0.000 0.450 118 M N 4.028 123.579 119.600 -0.082 0.000 2.204 118 M HA 0.540 5.423 4.480 0.672 0.000 0.293 118 M C -1.552 174.719 176.300 -0.049 0.000 0.994 118 M CA -0.773 54.511 55.300 -0.026 0.000 0.925 118 M CB 2.054 34.677 32.600 0.038 0.000 1.577 118 M HN 0.309 nan 8.290 nan 0.000 0.439 119 V N 5.383 125.277 119.914 -0.034 0.000 2.417 119 V HA 0.664 5.188 4.120 0.672 0.000 0.291 119 V C -0.064 176.018 176.094 -0.019 0.000 1.024 119 V CA -0.491 61.784 62.300 -0.041 0.000 0.861 119 V CB 1.530 33.320 31.823 -0.055 0.000 0.985 119 V HN 0.956 nan 8.190 nan 0.000 0.436 120 M N 1.462 121.102 119.600 0.067 0.000 2.664 120 M HA 0.662 5.545 4.480 0.672 0.000 0.279 120 M C -0.428 176.064 176.300 0.321 0.000 1.275 120 M CA -0.836 54.537 55.300 0.121 0.000 0.829 120 M CB 2.046 34.699 32.600 0.087 0.000 1.727 120 M HN 0.521 nan 8.290 nan 0.000 0.459 121 E N 1.313 121.694 120.200 0.302 0.000 2.568 121 E HA -0.077 4.676 4.350 0.672 0.000 0.262 121 E C -1.741 175.065 176.600 0.345 0.000 0.961 121 E CA 0.174 56.780 56.400 0.344 0.000 0.945 121 E CB 0.500 30.323 29.700 0.205 0.000 0.924 121 E HN 0.529 nan 8.360 nan 0.000 0.467 122 Y N 3.452 123.878 120.300 0.210 0.000 2.336 122 Y HA 0.399 5.361 4.550 0.687 0.000 0.335 122 Y C -0.646 175.359 175.900 0.176 0.000 1.046 122 Y CA -0.987 57.218 58.100 0.176 0.000 1.198 122 Y CB 0.920 39.468 38.460 0.146 0.000 1.182 122 Y HN 0.460 nan 8.280 nan 0.000 0.502 123 A N 9.538 132.230 122.820 -0.212 0.000 2.280 123 A HA 0.433 5.156 4.320 0.672 0.000 0.320 123 A C -2.131 175.183 177.584 -0.451 0.000 1.366 123 A CA -1.561 50.343 52.037 -0.222 0.000 0.938 123 A CB 0.199 19.227 19.000 0.048 0.000 1.157 123 A HN 0.697 nan 8.150 nan 0.000 0.536 124 P HA 0.013 nan 4.420 nan 0.000 0.241 124 P C 1.237 178.614 177.300 0.128 0.000 1.191 124 P CA 1.038 63.963 63.100 -0.293 0.000 0.771 124 P CB 0.260 31.885 31.700 -0.125 0.000 0.929 125 G N -0.415 108.419 108.800 0.056 0.000 2.744 125 G HA2 0.322 4.686 3.960 0.672 0.000 0.211 125 G HA3 0.322 4.686 3.960 0.672 0.000 0.211 125 G C 0.824 175.771 174.900 0.078 0.000 1.143 125 G CA 0.455 45.604 45.100 0.082 0.000 0.788 125 G HN 0.600 nan 8.290 nan 0.000 0.534 126 G N -0.297 108.341 108.800 -0.270 0.000 2.728 126 G HA2 -0.159 4.205 3.960 0.672 0.000 0.294 126 G HA3 -0.159 4.205 3.960 0.672 0.000 0.294 126 G C -0.468 174.291 174.900 -0.235 0.000 1.342 126 G CA -0.535 44.043 45.100 -0.870 0.000 0.866 126 G HN 0.420 nan 8.290 nan 0.000 0.534 127 E N -0.114 119.974 120.200 -0.186 0.000 2.354 127 E HA 0.316 5.070 4.350 0.672 0.000 0.269 127 E C 1.688 178.410 176.600 0.204 0.000 1.036 127 E CA -0.139 56.311 56.400 0.084 0.000 0.876 127 E CB 1.154 30.947 29.700 0.155 0.000 1.009 127 E HN 0.557 nan 8.360 nan 0.000 0.416 128 M N 3.501 123.225 119.600 0.207 0.000 2.106 128 M HA -0.229 4.654 4.480 0.672 0.000 0.259 128 M C 1.803 178.251 176.300 0.246 0.000 1.068 128 M CA 1.697 57.137 55.300 0.234 0.000 1.100 128 M CB -0.146 32.504 32.600 0.084 0.000 1.351 128 M HN 0.724 nan 8.290 nan 0.000 0.404 129 F N 0.682 120.674 119.950 0.070 0.000 2.087 129 F HA -0.311 4.615 4.527 0.666 0.000 0.299 129 F C 2.205 178.002 175.800 -0.004 0.000 1.100 129 F CA 2.399 60.417 58.000 0.030 0.000 1.226 129 F CB -0.639 38.380 39.000 0.032 0.000 0.983 129 F HN 0.177 nan 8.300 nan 0.000 0.479 130 S N -0.455 115.285 115.700 0.066 0.000 2.359 130 S HA -0.234 4.639 4.470 0.672 0.000 0.224 130 S C 1.862 176.311 174.600 -0.252 0.000 1.035 130 S CA 1.478 59.592 58.200 -0.143 0.000 1.018 130 S CB -0.691 62.378 63.200 -0.219 0.000 0.876 130 S HN 0.562 nan 8.310 nan 0.000 0.448 131 H N 0.172 119.238 119.070 -0.007 0.000 2.395 131 H HA 0.081 5.040 4.556 0.672 0.000 0.299 131 H C 2.237 177.553 175.328 -0.021 0.000 1.070 131 H CA 1.038 57.088 56.048 0.003 0.000 1.356 131 H CB -0.596 29.201 29.762 0.059 0.000 1.401 131 H HN 0.225 nan 8.280 nan 0.000 0.524 132 L N 1.392 122.633 121.223 0.030 0.000 2.017 132 L HA -0.141 4.602 4.340 0.672 0.000 0.208 132 L C 2.435 179.081 176.870 -0.373 0.000 1.073 132 L CA 1.499 56.094 54.840 -0.409 0.000 0.745 132 L CB -0.315 41.415 42.059 -0.549 0.000 0.894 132 L HN -0.030 nan 8.230 nan 0.000 0.432 133 R N -0.433 119.826 120.500 -0.402 0.000 2.066 133 R HA -0.129 4.614 4.340 0.672 0.000 0.232 133 R C 2.401 178.566 176.300 -0.225 0.000 1.131 133 R CA 1.582 57.455 56.100 -0.378 0.000 0.955 133 R CB -0.760 29.200 30.300 -0.566 0.000 0.851 133 R HN 0.443 nan 8.270 nan 0.000 0.432 134 R N 0.745 121.137 120.500 -0.179 0.000 2.070 134 R HA -0.051 4.693 4.340 0.672 0.000 0.233 134 R C 2.319 178.575 176.300 -0.072 0.000 1.137 134 R CA 1.493 57.532 56.100 -0.101 0.000 0.945 134 R CB -0.271 29.988 30.300 -0.070 0.000 0.845 134 R HN 0.136 nan 8.270 nan 0.000 0.430 135 I N -0.663 119.872 120.570 -0.058 0.000 2.546 135 I HA -0.056 4.518 4.170 0.672 0.000 0.255 135 I C 1.796 177.873 176.117 -0.067 0.000 1.163 135 I CA 1.172 62.452 61.300 -0.034 0.000 1.457 135 I CB -0.012 38.003 38.000 0.025 0.000 1.092 135 I HN 0.696 nan 8.210 nan 0.000 0.434 136 G N 1.403 110.125 108.800 -0.129 0.000 2.850 136 G HA2 -0.232 4.131 3.960 0.672 0.000 0.207 136 G HA3 -0.232 4.131 3.960 0.672 0.000 0.207 136 G C 0.483 175.262 174.900 -0.200 0.000 1.302 136 G CA 0.071 45.089 45.100 -0.137 0.000 0.832 136 G HN 0.489 nan 8.290 nan 0.000 0.543 137 R N -0.990 119.392 120.500 -0.197 0.000 2.733 137 R HA 0.749 5.492 4.340 0.672 0.000 0.272 137 R C -1.055 175.172 176.300 -0.122 0.000 1.029 137 R CA -1.016 54.922 56.100 -0.270 0.000 0.888 137 R CB 0.523 30.727 30.300 -0.159 0.000 1.251 137 R HN 0.231 nan 8.270 nan 0.000 0.464 141 P HA -0.170 nan 4.420 nan 0.000 0.216 141 P C 1.133 178.344 177.300 -0.148 0.000 1.150 141 P CA 1.399 64.371 63.100 -0.213 0.000 0.837 141 P CB -0.061 31.521 31.700 -0.196 0.000 0.786 142 H N -0.483 118.461 119.070 -0.209 0.000 2.293 142 H HA -0.074 4.880 4.556 0.664 0.000 0.300 142 H C 1.931 177.114 175.328 -0.242 0.000 1.082 142 H CA 1.221 57.080 56.048 -0.315 0.000 1.308 142 H CB -0.205 29.383 29.762 -0.289 0.000 1.375 142 H HN -0.017 nan 8.280 nan 0.000 0.495 143 A N 1.146 124.065 122.820 0.165 0.000 1.908 143 A HA -0.226 4.498 4.320 0.672 0.000 0.218 143 A C 2.376 180.135 177.584 0.292 0.000 1.181 143 A CA 1.723 53.944 52.037 0.307 0.000 0.627 143 A CB -0.697 18.506 19.000 0.339 0.000 0.818 143 A HN 0.505 nan 8.150 nan 0.000 0.445 144 R N -1.733 118.813 120.500 0.077 0.000 2.092 144 R HA -0.143 4.601 4.340 0.672 0.000 0.231 144 R C 1.967 178.258 176.300 -0.016 0.000 1.119 144 R CA 1.690 57.675 56.100 -0.191 0.000 0.970 144 R CB -0.442 29.323 30.300 -0.892 0.000 0.864 144 R HN 0.508 nan 8.270 nan 0.000 0.440 145 F N 0.586 120.387 119.950 -0.248 0.000 2.095 145 F HA -0.260 4.698 4.527 0.717 0.000 0.298 145 F C 1.430 177.118 175.800 -0.187 0.000 1.104 145 F CA 1.549 59.359 58.000 -0.315 0.000 1.232 145 F CB -0.434 38.259 39.000 -0.511 0.000 0.987 145 F HN 0.004 nan 8.300 nan 0.000 0.475 146 Y N 0.446 120.701 120.300 -0.075 0.000 2.200 146 Y HA -0.003 4.940 4.550 0.655 0.000 0.290 146 Y C 2.679 178.534 175.900 -0.074 0.000 1.137 146 Y CA 0.660 58.665 58.100 -0.159 0.000 1.163 146 Y CB -1.677 36.819 38.460 0.061 0.000 0.988 146 Y HN 0.162 nan 8.280 nan 0.000 0.518 147 A N 0.327 123.322 122.820 0.292 0.000 1.908 147 A HA -0.160 4.564 4.320 0.672 0.000 0.218 147 A C 2.535 180.315 177.584 0.326 0.000 1.181 147 A CA 2.064 54.329 52.037 0.380 0.000 0.627 147 A CB -1.274 18.118 19.000 0.653 0.000 0.818 147 A HN 0.397 nan 8.150 nan 0.000 0.445 148 A N -0.592 122.388 122.820 0.266 0.000 1.917 148 A HA -0.292 4.431 4.320 0.672 0.000 0.219 148 A C 2.120 179.776 177.584 0.119 0.000 1.182 148 A CA 1.945 54.056 52.037 0.124 0.000 0.633 148 A CB -0.658 18.201 19.000 -0.236 0.000 0.819 148 A HN 0.687 nan 8.150 nan 0.000 0.448 149 Q N -0.862 118.823 119.800 -0.193 0.000 2.119 149 Q HA -0.082 4.661 4.340 0.672 0.000 0.201 149 Q C 1.976 177.891 176.000 -0.142 0.000 0.972 149 Q CA 1.146 56.671 55.803 -0.463 0.000 0.847 149 Q CB -0.223 27.879 28.738 -1.061 0.000 0.903 149 Q HN 0.626 nan 8.270 nan 0.000 0.433 150 I N 0.105 120.596 120.570 -0.132 0.000 2.252 150 I HA -0.195 4.378 4.170 0.672 0.000 0.245 150 I C 2.298 178.255 176.117 -0.266 0.000 1.102 150 I CA 1.006 62.130 61.300 -0.294 0.000 1.385 150 I CB -1.201 36.585 38.000 -0.358 0.000 1.064 150 I HN 0.050 nan 8.210 nan 0.000 0.414 151 V N 1.252 121.200 119.914 0.058 0.000 2.287 151 V HA -0.276 4.247 4.120 0.672 0.000 0.248 151 V C 2.661 178.902 176.094 0.245 0.000 1.053 151 V CA 1.685 64.138 62.300 0.255 0.000 1.027 151 V CB -0.618 31.314 31.823 0.182 0.000 0.646 151 V HN 0.326 nan 8.190 nan 0.000 0.447 152 L N -0.491 120.905 121.223 0.288 0.000 2.083 152 L HA -0.162 4.581 4.340 0.672 0.000 0.209 152 L C 2.621 179.701 176.870 0.351 0.000 1.083 152 L CA 1.921 57.000 54.840 0.399 0.000 0.752 152 L CB -0.963 41.505 42.059 0.682 0.000 0.899 152 L HN 0.366 nan 8.230 nan 0.000 0.433 153 T N -0.385 114.372 114.554 0.338 0.000 2.746 153 T HA -0.130 4.624 4.350 0.672 0.000 0.267 153 T C 1.693 176.440 174.700 0.078 0.000 1.039 153 T CA 1.148 63.332 62.100 0.141 0.000 1.142 153 T CB -0.220 68.788 68.868 0.233 0.000 0.866 153 T HN 0.059 nan 8.240 nan 0.000 0.444 154 F N 1.587 121.417 119.950 -0.200 0.000 2.146 154 F HA 0.051 4.992 4.527 0.691 0.000 0.298 154 F C 2.482 177.991 175.800 -0.485 0.000 1.096 154 F CA 0.358 57.999 58.000 -0.598 0.000 1.275 154 F CB -1.042 37.390 39.000 -0.947 0.000 1.008 154 F HN 0.294 nan 8.300 nan 0.000 0.480 155 E N -0.602 119.681 120.200 0.138 0.000 2.085 155 E HA -0.312 4.442 4.350 0.672 0.000 0.194 155 E C 2.299 178.928 176.600 0.048 0.000 0.994 155 E CA 1.527 58.022 56.400 0.157 0.000 0.801 155 E CB -0.525 29.270 29.700 0.159 0.000 0.743 155 E HN 0.424 nan 8.360 nan 0.000 0.453 156 Y N 1.106 121.299 120.300 -0.179 0.000 2.089 156 Y HA -0.222 4.747 4.550 0.699 0.000 0.282 156 Y C 2.036 177.783 175.900 -0.255 0.000 1.139 156 Y CA 2.002 59.919 58.100 -0.304 0.000 1.123 156 Y CB -0.427 37.508 38.460 -0.875 0.000 0.980 156 Y HN 0.022 nan 8.280 nan 0.000 0.493 157 L N -0.696 120.391 121.223 -0.228 0.000 2.012 157 L HA -0.292 4.451 4.340 0.672 0.000 0.210 157 L C 2.527 179.277 176.870 -0.200 0.000 1.073 157 L CA 1.576 56.264 54.840 -0.254 0.000 0.748 157 L CB -0.883 41.142 42.059 -0.057 0.000 0.891 157 L HN 0.336 nan 8.230 nan 0.000 0.431 158 H N -0.513 118.438 119.070 -0.199 0.000 2.421 158 H HA -0.110 4.856 4.556 0.683 0.000 0.298 158 H C 2.605 177.822 175.328 -0.184 0.000 1.087 158 H CA 1.392 57.339 56.048 -0.169 0.000 1.330 158 H CB -0.506 29.225 29.762 -0.051 0.000 1.388 158 H HN 0.410 nan 8.280 nan 0.000 0.526 159 S N 0.303 115.952 115.700 -0.084 0.000 2.453 159 S HA -0.033 4.840 4.470 0.672 0.000 0.231 159 S C 1.774 176.212 174.600 -0.270 0.000 1.005 159 S CA 0.506 58.621 58.200 -0.143 0.000 0.949 159 S CB -0.464 62.658 63.200 -0.130 0.000 0.774 159 S HN 0.335 nan 8.310 nan 0.000 0.510 160 L N 1.326 122.283 121.223 -0.444 0.000 2.629 160 L HA 0.217 4.961 4.340 0.672 0.000 0.230 160 L C -0.119 176.457 176.870 -0.490 0.000 1.151 160 L CA 0.054 54.518 54.840 -0.627 0.000 0.924 160 L CB -0.620 40.734 42.059 -1.176 0.000 1.137 160 L HN 0.175 nan 8.230 nan 0.000 0.457 161 D N 0.145 120.362 120.400 -0.305 0.000 3.041 161 D HA -0.164 4.879 4.640 0.672 0.000 0.220 161 D C -0.049 176.115 176.300 -0.226 0.000 1.157 161 D CA 0.781 54.640 54.000 -0.235 0.000 0.876 161 D CB -1.349 39.320 40.800 -0.217 0.000 1.107 161 D HN 0.302 nan 8.370 nan 0.000 0.422 162 L N 0.848 121.941 121.223 -0.216 0.000 2.289 162 L HA 0.579 5.323 4.340 0.672 0.000 0.285 162 L C 0.639 177.481 176.870 -0.048 0.000 1.049 162 L CA -0.623 54.142 54.840 -0.126 0.000 0.804 162 L CB 1.915 43.907 42.059 -0.113 0.000 1.195 162 L HN 0.008 nan 8.230 nan 0.000 0.428 163 I N 1.494 122.025 120.570 -0.065 0.000 2.441 163 I HA 0.146 4.719 4.170 0.672 0.000 0.295 163 I C -0.127 175.952 176.117 -0.064 0.000 0.994 163 I CA -0.357 60.885 61.300 -0.097 0.000 1.144 163 I CB 2.000 39.917 38.000 -0.139 0.000 1.314 163 I HN 0.638 nan 8.210 nan 0.000 0.445 164 Y N 7.362 127.499 120.300 -0.272 0.000 2.266 164 Y HA 0.232 5.206 4.550 0.708 0.000 0.294 164 Y C 1.294 177.064 175.900 -0.216 0.000 1.127 164 Y CA 0.902 58.794 58.100 -0.347 0.000 1.140 164 Y CB 0.218 38.421 38.460 -0.429 0.000 1.071 164 Y HN 0.657 nan 8.280 nan 0.000 0.525 165 R N 0.071 120.328 120.500 -0.405 0.000 3.936 165 R HA -0.206 4.537 4.340 0.672 0.000 0.366 165 R C -0.827 175.276 176.300 -0.329 0.000 1.158 165 R CA 1.020 56.941 56.100 -0.299 0.000 0.969 165 R CB -2.210 27.985 30.300 -0.176 0.000 1.504 165 R HN 0.422 nan 8.270 nan 0.000 0.538 166 D N 0.194 120.200 120.400 -0.656 0.000 3.216 166 D HA 0.132 5.175 4.640 0.672 0.000 0.348 166 D C -0.969 175.238 176.300 -0.154 0.000 1.407 166 D CA -0.438 53.349 54.000 -0.354 0.000 0.744 166 D CB 0.351 40.962 40.800 -0.314 0.000 1.264 166 D HN 0.050 nan 8.370 nan 0.000 0.543 167 L N 2.280 123.585 121.223 0.135 0.000 2.462 167 L HA 0.301 5.045 4.340 0.672 0.000 0.272 167 L C -0.041 176.687 176.870 -0.237 0.000 1.166 167 L CA 0.984 55.996 54.840 0.288 0.000 0.880 167 L CB -0.162 42.182 42.059 0.476 0.000 1.142 167 L HN 0.243 nan 8.230 nan 0.000 0.473 168 K N 2.792 123.061 120.400 -0.218 0.000 2.660 168 K HA 0.392 5.115 4.320 0.672 0.000 0.285 168 K C -2.796 173.765 176.600 -0.065 0.000 0.997 168 K CA -1.403 54.609 56.287 -0.458 0.000 0.861 168 K CB 0.501 32.656 32.500 -0.575 0.000 1.469 168 K HN 0.017 nan 8.250 nan 0.000 0.395 169 P HA -0.171 nan 4.420 nan 0.000 0.218 169 P C 0.305 177.717 177.300 0.188 0.000 1.146 169 P CA 1.358 64.555 63.100 0.162 0.000 0.813 169 P CB 0.148 31.996 31.700 0.247 0.000 0.778 170 E N -1.069 119.206 120.200 0.125 0.000 2.265 170 E HA -0.105 4.648 4.350 0.672 0.000 0.196 170 E C 0.908 177.541 176.600 0.055 0.000 0.996 170 E CA 0.837 57.250 56.400 0.023 0.000 0.832 170 E CB -0.549 29.061 29.700 -0.150 0.000 0.756 170 E HN 0.261 nan 8.360 nan 0.000 0.491 171 N N -0.315 118.428 118.700 0.071 0.000 2.234 171 N HA 0.159 5.302 4.740 0.672 0.000 0.227 171 N C -0.846 174.752 175.510 0.146 0.000 1.151 171 N CA 0.090 53.212 53.050 0.121 0.000 0.865 171 N CB 0.718 39.293 38.487 0.146 0.000 1.066 171 N HN 0.064 nan 8.380 nan 0.000 0.515 172 L N 1.208 122.500 121.223 0.116 0.000 2.316 172 L HA 0.478 5.221 4.340 0.672 0.000 0.280 172 L C -0.501 176.424 176.870 0.092 0.000 1.006 172 L CA -0.441 54.449 54.840 0.084 0.000 0.836 172 L CB 1.179 43.252 42.059 0.025 0.000 1.221 172 L HN -0.177 nan 8.230 nan 0.000 0.418 173 M N 4.275 123.945 119.600 0.115 0.000 2.318 173 M HA 0.488 5.371 4.480 0.672 0.000 0.347 173 M C -0.226 176.132 176.300 0.098 0.000 1.175 173 M CA -0.517 54.862 55.300 0.133 0.000 1.075 173 M CB 1.832 34.546 32.600 0.190 0.000 1.614 173 M HN 0.372 nan 8.290 nan 0.000 0.456 174 I N 2.654 123.280 120.570 0.094 0.000 2.331 174 I HA 0.161 4.735 4.170 0.672 0.000 0.292 174 I C 0.270 176.433 176.117 0.077 0.000 0.998 174 I CA -0.754 60.599 61.300 0.089 0.000 1.267 174 I CB 1.122 39.173 38.000 0.086 0.000 1.386 174 I HN 0.640 nan 8.210 nan 0.000 0.476 175 D N 4.167 124.623 120.400 0.094 0.000 2.506 175 D HA 0.032 5.076 4.640 0.672 0.000 0.272 175 D C 0.729 177.046 176.300 0.028 0.000 1.214 175 D CA -0.487 53.547 54.000 0.056 0.000 1.067 175 D CB 0.568 41.419 40.800 0.085 0.000 1.117 175 D HN 0.401 nan 8.370 nan 0.000 0.578 176 Q N -1.270 118.530 119.800 -0.000 0.000 2.291 176 Q HA -0.146 4.597 4.340 0.672 0.000 0.206 176 Q C 1.295 177.265 176.000 -0.048 0.000 0.976 176 Q CA 1.747 57.530 55.803 -0.033 0.000 0.875 176 Q CB -0.121 28.581 28.738 -0.059 0.000 0.927 176 Q HN 0.495 nan 8.270 nan 0.000 0.450 177 Q N -1.662 118.151 119.800 0.021 0.000 2.319 177 Q HA 0.334 5.077 4.340 0.672 0.000 0.202 177 Q C 0.748 176.838 176.000 0.150 0.000 0.896 177 Q CA 0.634 56.481 55.803 0.073 0.000 0.942 177 Q CB 0.653 29.462 28.738 0.118 0.000 1.083 177 Q HN 0.436 nan 8.270 nan 0.000 0.510 178 G N -0.975 107.879 108.800 0.090 0.000 2.179 178 G HA2 -0.324 4.039 3.960 0.672 0.000 0.260 178 G HA3 -0.324 4.039 3.960 0.672 0.000 0.260 178 G C -0.225 174.845 174.900 0.284 0.000 0.977 178 G CA -0.077 45.060 45.100 0.063 0.000 0.641 178 G HN 0.295 nan 8.290 nan 0.000 0.533 179 Y N -0.716 119.725 120.300 0.236 0.000 2.295 179 Y HA 0.693 5.594 4.550 0.584 0.000 0.331 179 Y C 0.926 176.907 175.900 0.134 0.000 1.311 179 Y CA -0.869 57.360 58.100 0.215 0.000 1.430 179 Y CB 0.551 39.118 38.460 0.179 0.000 1.339 179 Y HN 0.095 nan 8.280 nan 0.000 0.552 180 I N 1.826 122.507 120.570 0.185 0.000 2.607 180 I HA 0.305 4.878 4.170 0.672 0.000 0.305 180 I C -0.832 175.393 176.117 0.180 0.000 0.995 180 I CA -1.169 60.183 61.300 0.087 0.000 1.148 180 I CB 1.178 39.136 38.000 -0.070 0.000 1.323 180 I HN 0.341 nan 8.210 nan 0.000 0.461 181 K N 5.059 125.553 120.400 0.157 0.000 2.376 181 K HA 0.478 5.201 4.320 0.672 0.000 0.257 181 K C -1.303 175.398 176.600 0.168 0.000 0.939 181 K CA -0.694 55.709 56.287 0.192 0.000 0.809 181 K CB 1.915 34.521 32.500 0.178 0.000 1.121 181 K HN 0.233 nan 8.250 nan 0.000 0.425 182 V N 3.754 123.779 119.914 0.185 0.000 2.389 182 V HA 0.163 4.686 4.120 0.672 0.000 0.264 182 V C 0.826 177.098 176.094 0.297 0.000 1.049 182 V CA -0.243 62.146 62.300 0.148 0.000 0.932 182 V CB 0.340 32.171 31.823 0.013 0.000 1.011 182 V HN 0.918 nan 8.190 nan 0.000 0.475 183 T N 0.405 115.146 114.554 0.312 0.000 2.870 183 T HA 0.599 5.353 4.350 0.672 0.000 0.277 183 T C -0.505 174.487 174.700 0.488 0.000 1.000 183 T CA -0.591 61.739 62.100 0.385 0.000 0.982 183 T CB 1.295 70.318 68.868 0.258 0.000 1.249 183 T HN 0.626 nan 8.240 nan 0.000 0.589 184 D N -0.371 120.277 120.400 0.414 0.000 3.515 184 D HA -0.123 4.920 4.640 0.672 0.000 0.247 184 D C -0.971 175.540 176.300 0.351 0.000 1.084 184 D CA 0.214 54.382 54.000 0.280 0.000 1.030 184 D CB -1.621 39.249 40.800 0.118 0.000 0.946 184 D HN 0.437 nan 8.370 nan 0.000 0.420 185 F N 0.355 120.390 119.950 0.142 0.000 2.660 185 F HA 0.356 5.271 4.527 0.647 0.000 0.297 185 F C 2.173 177.985 175.800 0.020 0.000 1.132 185 F CA 0.028 58.125 58.000 0.161 0.000 1.372 185 F CB 0.375 39.508 39.000 0.222 0.000 1.003 185 F HN 0.413 nan 8.300 nan 0.000 0.524 186 G N -0.469 108.312 108.800 -0.032 0.000 2.479 186 G HA2 -0.254 4.110 3.960 0.672 0.000 0.220 186 G HA3 -0.254 4.110 3.960 0.672 0.000 0.220 186 G C 1.112 175.843 174.900 -0.282 0.000 1.115 186 G CA 0.756 45.751 45.100 -0.175 0.000 0.757 186 G HN 0.281 nan 8.290 nan 0.000 0.560 187 F N 0.855 120.690 119.950 -0.192 0.000 2.661 187 F HA 0.592 5.522 4.527 0.672 0.000 0.306 187 F C 1.321 176.956 175.800 -0.275 0.000 1.094 187 F CA -1.409 56.369 58.000 -0.371 0.000 1.254 187 F CB -0.166 38.602 39.000 -0.386 0.000 1.040 187 F HN 0.134 nan 8.300 nan 0.000 0.562 188 A N 1.332 124.151 122.820 -0.001 0.000 2.425 188 A HA 0.488 5.212 4.320 0.672 0.000 0.249 188 A C 0.231 177.904 177.584 0.150 0.000 1.084 188 A CA -0.079 51.987 52.037 0.048 0.000 0.781 188 A CB 0.351 19.451 19.000 0.166 0.000 1.019 188 A HN 0.289 nan 8.150 nan 0.000 0.490 189 K N 1.262 121.731 120.400 0.114 0.000 2.525 189 K HA 0.409 5.132 4.320 0.672 0.000 0.254 189 K C -0.842 175.800 176.600 0.070 0.000 0.934 189 K CA -0.616 55.753 56.287 0.138 0.000 0.802 189 K CB 1.598 34.157 32.500 0.098 0.000 1.295 189 K HN 0.756 nan 8.250 nan 0.000 0.433 190 R N 3.294 123.848 120.500 0.090 0.000 2.196 190 R HA 0.408 5.152 4.340 0.672 0.000 0.340 190 R C -1.572 174.716 176.300 -0.020 0.000 1.043 190 R CA -0.399 55.659 56.100 -0.071 0.000 0.883 190 R CB 1.080 31.173 30.300 -0.345 0.000 1.078 190 R HN 0.329 nan 8.270 nan 0.000 0.462 191 V N 5.235 125.103 119.914 -0.076 0.000 2.777 191 V HA 0.255 4.779 4.120 0.672 0.000 0.306 191 V C -0.256 175.772 176.094 -0.110 0.000 1.112 191 V CA -0.614 61.643 62.300 -0.071 0.000 0.917 191 V CB 2.149 33.915 31.823 -0.095 0.000 1.018 191 V HN 0.908 nan 8.190 nan 0.000 0.426 192 K N 3.365 123.715 120.400 -0.084 0.000 2.202 192 K HA 0.268 4.992 4.320 0.672 0.000 0.201 192 K C 1.088 177.626 176.600 -0.103 0.000 1.051 192 K CA 0.945 57.179 56.287 -0.089 0.000 0.977 192 K CB 0.486 32.952 32.500 -0.056 0.000 0.792 192 K HN 0.809 nan 8.250 nan 0.000 0.469 193 G N 1.168 109.904 108.800 -0.106 0.000 2.714 193 G HA2 0.199 4.562 3.960 0.672 0.000 0.197 193 G HA3 0.199 4.562 3.960 0.672 0.000 0.197 193 G C -0.454 174.291 174.900 -0.257 0.000 1.449 193 G CA -0.482 44.536 45.100 -0.136 0.000 1.065 193 G HN 0.104 nan 8.290 nan 0.000 0.575 194 R N -1.300 118.978 120.500 -0.371 0.000 2.528 194 R HA 0.640 5.384 4.340 0.672 0.000 0.271 194 R C -0.209 175.458 176.300 -1.055 0.000 1.056 194 R CA -0.319 55.375 56.100 -0.677 0.000 1.117 194 R CB 1.111 30.975 30.300 -0.727 0.000 1.085 194 R HN 0.427 nan 8.270 nan 0.000 0.530 195 T N -0.408 113.372 114.554 -1.290 0.000 2.865 195 T HA 0.566 5.319 4.350 0.672 0.000 0.294 195 T C -1.335 172.499 174.700 -1.443 0.000 1.119 195 T CA -0.670 60.702 62.100 -1.212 0.000 1.007 195 T CB 0.784 69.268 68.868 -0.639 0.000 1.225 195 T HN 0.450 nan 8.240 nan 0.000 0.515 199 C N 1.502 120.615 119.300 -0.312 0.000 3.311 199 C HA 1.040 5.903 4.460 0.672 0.000 0.325 199 C C 0.306 174.969 174.990 -0.545 0.000 1.352 199 C CA 0.266 58.881 59.018 -0.671 0.000 1.308 199 C CB 1.098 28.038 27.740 -1.333 0.000 1.619 199 C HN 1.659 nan 8.230 nan 0.000 0.469 200 G N 0.786 109.278 108.800 -0.513 0.000 2.280 200 G HA2 0.460 4.824 3.960 0.672 0.000 0.277 200 G HA3 0.460 4.824 3.960 0.672 0.000 0.277 200 G C -0.962 173.949 174.900 0.017 0.000 1.288 200 G CA 0.005 45.024 45.100 -0.135 0.000 1.075 200 G HN 1.448 nan 8.290 nan 0.000 0.480 201 T N 2.272 116.878 114.554 0.087 0.000 2.848 201 T HA 0.607 5.361 4.350 0.672 0.000 0.285 201 T C -1.618 173.227 174.700 0.243 0.000 0.995 201 T CA -0.698 61.490 62.100 0.147 0.000 0.970 201 T CB 2.546 71.484 68.868 0.118 0.000 0.976 201 T HN 0.268 nan 8.240 nan 0.000 0.441 202 P HA -0.153 nan 4.420 nan 0.000 0.215 202 P C 1.199 178.700 177.300 0.335 0.000 1.163 202 P CA 1.220 64.533 63.100 0.354 0.000 0.894 202 P CB 0.259 32.073 31.700 0.190 0.000 0.791 203 E N -2.401 117.993 120.200 0.323 0.000 2.267 203 E HA -0.174 4.579 4.350 0.672 0.000 0.197 203 E C 1.205 177.951 176.600 0.243 0.000 0.998 203 E CA 1.121 57.700 56.400 0.299 0.000 0.830 203 E CB -0.636 29.246 29.700 0.303 0.000 0.751 203 E HN 0.462 nan 8.360 nan 0.000 0.491 204 Y N -0.690 119.776 120.300 0.276 0.000 2.467 204 Y HA 0.257 5.212 4.550 0.676 0.000 0.250 204 Y C 0.146 176.225 175.900 0.299 0.000 1.155 204 Y CA -0.337 57.952 58.100 0.315 0.000 1.249 204 Y CB 0.437 39.038 38.460 0.235 0.000 1.146 204 Y HN -0.122 nan 8.280 nan 0.000 0.524 205 L N 1.043 122.423 121.223 0.261 0.000 2.410 205 L HA 0.306 5.050 4.340 0.672 0.000 0.273 205 L C 0.775 177.473 176.870 -0.287 0.000 1.144 205 L CA -0.622 54.206 54.840 -0.019 0.000 0.863 205 L CB 0.414 42.410 42.059 -0.103 0.000 1.140 205 L HN 0.097 nan 8.230 nan 0.000 0.463 206 A N 5.857 128.319 122.820 -0.595 0.000 2.406 206 A HA 0.299 5.022 4.320 0.672 0.000 0.243 206 A C -1.487 175.547 177.584 -0.916 0.000 1.082 206 A CA -1.069 50.206 52.037 -1.269 0.000 0.786 206 A CB -0.038 18.459 19.000 -0.839 0.000 1.029 206 A HN 0.612 nan 8.150 nan 0.000 0.495 207 P HA -0.174 nan 4.420 nan 0.000 0.216 207 P C 0.846 177.898 177.300 -0.413 0.000 1.153 207 P CA 1.707 64.450 63.100 -0.595 0.000 0.858 207 P CB 0.083 31.472 31.700 -0.518 0.000 0.789 208 E N -0.547 119.421 120.200 -0.387 0.000 2.097 208 E HA -0.183 4.570 4.350 0.672 0.000 0.196 208 E C 2.017 178.460 176.600 -0.262 0.000 1.000 208 E CA 1.148 57.398 56.400 -0.250 0.000 0.804 208 E CB -1.000 28.586 29.700 -0.191 0.000 0.740 208 E HN 0.293 nan 8.360 nan 0.000 0.454 209 I N 0.215 120.520 120.570 -0.441 0.000 2.202 209 I HA -0.219 4.354 4.170 0.672 0.000 0.242 209 I C 2.216 178.136 176.117 -0.329 0.000 1.091 209 I CA 0.939 61.962 61.300 -0.461 0.000 1.368 209 I CB -0.256 37.364 38.000 -0.634 0.000 1.058 209 I HN 0.066 nan 8.210 nan 0.000 0.410 210 I N 0.643 120.981 120.570 -0.387 0.000 2.264 210 I HA -0.286 4.287 4.170 0.672 0.000 0.248 210 I C 1.929 177.888 176.117 -0.264 0.000 1.111 210 I CA 1.532 62.589 61.300 -0.406 0.000 1.382 210 I CB -0.169 37.572 38.000 -0.431 0.000 1.060 210 I HN 0.210 nan 8.210 nan 0.000 0.418 211 L N 0.011 121.111 121.223 -0.204 0.000 2.627 211 L HA 0.125 4.869 4.340 0.672 0.000 0.232 211 L C 0.693 177.522 176.870 -0.068 0.000 1.150 211 L CA -0.079 54.685 54.840 -0.126 0.000 0.917 211 L CB -0.231 41.759 42.059 -0.115 0.000 1.104 211 L HN 0.149 nan 8.230 nan 0.000 0.445 212 S N 0.090 115.755 115.700 -0.059 0.000 3.682 212 S HA -0.179 4.694 4.470 0.672 0.000 0.354 212 S C 0.297 174.957 174.600 0.100 0.000 1.034 212 S CA 0.887 59.103 58.200 0.027 0.000 1.084 212 S CB -1.359 61.849 63.200 0.013 0.000 0.903 212 S HN 0.493 nan 8.310 nan 0.000 0.470 213 K N 0.678 121.133 120.400 0.092 0.000 2.090 213 K HA 0.539 5.263 4.320 0.672 0.000 0.249 213 K C 0.988 177.691 176.600 0.170 0.000 0.995 213 K CA -0.276 56.088 56.287 0.128 0.000 0.914 213 K CB 0.605 33.133 32.500 0.046 0.000 1.057 213 K HN 0.259 nan 8.250 nan 0.000 0.462 214 G N 1.269 110.118 108.800 0.082 0.000 2.365 214 G HA2 0.255 4.618 3.960 0.672 0.000 0.249 214 G HA3 0.255 4.618 3.960 0.672 0.000 0.249 214 G C -0.809 173.912 174.900 -0.298 0.000 1.288 214 G CA 0.043 44.855 45.100 -0.480 0.000 0.887 214 G HN 0.573 nan 8.290 nan 0.000 0.524 215 Y N 0.717 120.742 120.300 -0.459 0.000 2.698 215 Y HA 0.780 5.732 4.550 0.671 0.000 0.332 215 Y C -0.206 175.505 175.900 -0.316 0.000 1.119 215 Y CA -1.549 56.368 58.100 -0.304 0.000 1.109 215 Y CB 1.455 39.770 38.460 -0.242 0.000 1.308 215 Y HN 0.626 nan 8.280 nan 0.000 0.499 216 N N -1.070 117.624 118.700 -0.010 0.000 3.439 216 N HA 0.306 5.449 4.740 0.672 0.000 0.343 216 N C -0.435 175.039 175.510 -0.061 0.000 1.597 216 N CA -1.017 51.962 53.050 -0.117 0.000 0.733 216 N CB 0.726 39.128 38.487 -0.141 0.000 1.973 216 N HN 0.612 nan 8.380 nan 0.000 0.646 217 K N -0.590 119.688 120.400 -0.203 0.000 2.442 217 K HA 0.069 4.793 4.320 0.672 0.000 0.198 217 K C 1.503 177.984 176.600 -0.198 0.000 1.044 217 K CA 1.071 57.119 56.287 -0.398 0.000 0.948 217 K CB -0.432 31.538 32.500 -0.883 0.000 0.762 217 K HN 0.550 nan 8.250 nan 0.000 0.472 218 A N 1.250 124.091 122.820 0.035 0.000 2.024 218 A HA -0.153 4.571 4.320 0.672 0.000 0.220 218 A C 2.312 180.024 177.584 0.213 0.000 1.164 218 A CA 1.722 53.903 52.037 0.240 0.000 0.643 218 A CB -0.836 18.285 19.000 0.201 0.000 0.806 218 A HN 0.240 nan 8.150 nan 0.000 0.451 219 V N -1.984 117.968 119.914 0.064 0.000 2.490 219 V HA -0.229 4.294 4.120 0.672 0.000 0.250 219 V C 1.705 177.861 176.094 0.103 0.000 1.061 219 V CA 2.446 64.761 62.300 0.025 0.000 1.064 219 V CB -0.833 30.879 31.823 -0.185 0.000 0.670 219 V HN 0.395 nan 8.190 nan 0.000 0.461 220 D N -0.168 120.199 120.400 -0.055 0.000 2.144 220 D HA -0.116 4.928 4.640 0.672 0.000 0.200 220 D C 1.815 178.180 176.300 0.109 0.000 0.978 220 D CA 1.766 55.658 54.000 -0.180 0.000 0.833 220 D CB -0.325 39.980 40.800 -0.825 0.000 0.961 220 D HN 0.740 nan 8.370 nan 0.000 0.470 221 W N 0.428 121.945 121.300 0.361 0.000 2.418 221 W HA -0.064 4.998 4.660 0.671 0.000 0.292 221 W C 2.390 179.130 176.519 0.367 0.000 1.213 221 W CA -0.276 57.307 57.345 0.396 0.000 1.283 221 W CB -0.422 29.234 29.460 0.327 0.000 1.119 221 W HN 0.050 nan 8.180 nan 0.000 0.542 222 W N 1.606 123.134 121.300 0.380 0.000 2.335 222 W HA -0.283 4.779 4.660 0.671 0.000 0.311 222 W C 2.088 178.771 176.519 0.274 0.000 1.213 222 W CA 2.678 60.181 57.345 0.264 0.000 1.274 222 W CB -0.951 28.603 29.460 0.157 0.000 1.148 222 W HN -0.080 nan 8.180 nan 0.000 0.498 223 A N 0.996 124.160 122.820 0.575 0.000 1.908 223 A HA -0.252 4.471 4.320 0.672 0.000 0.218 223 A C 2.011 179.880 177.584 0.477 0.000 1.181 223 A CA 1.964 54.337 52.037 0.560 0.000 0.627 223 A CB -1.265 18.061 19.000 0.544 0.000 0.818 223 A HN 0.365 nan 8.150 nan 0.000 0.445 224 L N 0.137 121.644 121.223 0.473 0.000 2.079 224 L HA -0.076 4.667 4.340 0.672 0.000 0.210 224 L C 2.381 179.408 176.870 0.261 0.000 1.081 224 L CA 2.273 57.355 54.840 0.405 0.000 0.752 224 L CB -0.960 41.416 42.059 0.529 0.000 0.896 224 L HN 0.312 nan 8.230 nan 0.000 0.433 225 G N -1.295 107.594 108.800 0.147 0.000 2.418 225 G HA2 -0.193 4.170 3.960 0.672 0.000 0.217 225 G HA3 -0.193 4.170 3.960 0.672 0.000 0.217 225 G C 1.490 176.351 174.900 -0.065 0.000 1.158 225 G CA 1.064 46.146 45.100 -0.031 0.000 0.771 225 G HN 0.343 nan 8.290 nan 0.000 0.545 226 V N 0.688 120.524 119.914 -0.129 0.000 2.307 226 V HA -0.115 4.409 4.120 0.672 0.000 0.245 226 V C 2.655 178.743 176.094 -0.010 0.000 1.045 226 V CA 1.556 63.719 62.300 -0.229 0.000 1.024 226 V CB -0.555 30.956 31.823 -0.521 0.000 0.651 226 V HN 0.339 nan 8.190 nan 0.000 0.449 227 L N 0.017 121.406 121.223 0.276 0.000 1.989 227 L HA -0.165 4.578 4.340 0.672 0.000 0.211 227 L C 2.225 179.238 176.870 0.240 0.000 1.071 227 L CA 2.000 57.081 54.840 0.401 0.000 0.749 227 L CB -0.453 41.854 42.059 0.414 0.000 0.890 227 L HN 0.201 nan 8.230 nan 0.000 0.431 228 I N -1.841 118.836 120.570 0.178 0.000 2.179 228 I HA -0.346 4.227 4.170 0.672 0.000 0.242 228 I C 2.371 178.500 176.117 0.020 0.000 1.088 228 I CA 1.625 62.973 61.300 0.080 0.000 1.357 228 I CB -0.492 37.480 38.000 -0.048 0.000 1.051 228 I HN 0.353 nan 8.210 nan 0.000 0.409 229 Y N 1.678 121.947 120.300 -0.052 0.000 2.053 229 Y HA -0.353 4.599 4.550 0.670 0.000 0.277 229 Y C 2.645 178.566 175.900 0.034 0.000 1.159 229 Y CA 2.281 60.408 58.100 0.045 0.000 1.125 229 Y CB -0.387 38.075 38.460 0.004 0.000 0.969 229 Y HN 0.162 nan 8.280 nan 0.000 0.492 230 E N -0.402 119.966 120.200 0.281 0.000 2.085 230 E HA -0.255 4.498 4.350 0.672 0.000 0.194 230 E C 2.237 178.815 176.600 -0.037 0.000 0.994 230 E CA 1.640 58.123 56.400 0.137 0.000 0.801 230 E CB -0.237 29.566 29.700 0.172 0.000 0.743 230 E HN 0.557 nan 8.360 nan 0.000 0.453 231 M N -0.064 119.531 119.600 -0.008 0.000 2.108 231 M HA -0.191 4.692 4.480 0.672 0.000 0.261 231 M C 2.374 178.596 176.300 -0.129 0.000 1.066 231 M CA 1.745 56.980 55.300 -0.109 0.000 1.107 231 M CB -0.145 32.560 32.600 0.175 0.000 1.356 231 M HN 0.207 nan 8.290 nan 0.000 0.406 232 A N -0.575 122.201 122.820 -0.073 0.000 1.975 232 A HA 0.235 4.959 4.320 0.672 0.000 0.215 232 A C 2.220 179.872 177.584 0.115 0.000 1.170 232 A CA 1.269 53.261 52.037 -0.074 0.000 0.656 232 A CB -0.489 18.239 19.000 -0.453 0.000 0.821 232 A HN 0.462 nan 8.150 nan 0.000 0.449 233 A N -1.975 120.848 122.820 0.006 0.000 1.943 233 A HA 0.409 5.133 4.320 0.672 0.000 0.213 233 A C 1.992 179.315 177.584 -0.436 0.000 1.181 233 A CA 1.513 53.380 52.037 -0.283 0.000 0.653 233 A CB -0.602 17.822 19.000 -0.960 0.000 0.833 233 A HN 1.758 nan 8.150 nan 0.000 0.451 234 G N -2.633 105.954 108.800 -0.355 0.000 2.194 234 G HA2 -0.226 4.137 3.960 0.672 0.000 0.236 234 G HA3 -0.226 4.137 3.960 0.672 0.000 0.236 234 G C 0.086 174.896 174.900 -0.149 0.000 0.987 234 G CA 0.591 45.534 45.100 -0.261 0.000 0.635 234 G HN 1.498 nan 8.290 nan 0.000 0.520 235 Y N -1.673 118.621 120.300 -0.009 0.000 2.588 235 Y HA 0.819 5.773 4.550 0.675 0.000 0.343 235 Y C -2.904 173.092 175.900 0.160 0.000 1.065 235 Y CA -3.269 54.810 58.100 -0.034 0.000 1.038 235 Y CB 0.526 38.875 38.460 -0.186 0.000 1.297 235 Y HN 0.059 nan 8.280 nan 0.000 0.467 236 P HA 0.215 nan 4.420 nan 0.000 0.274 236 P C -2.196 175.124 177.300 0.032 0.000 1.246 236 P CA -1.819 61.382 63.100 0.168 0.000 0.795 236 P CB 0.888 32.654 31.700 0.110 0.000 1.006 237 P HA -0.003 nan 4.420 nan 0.000 0.225 237 P C -0.411 176.221 177.300 -1.113 0.000 1.156 237 P CA 1.330 63.522 63.100 -1.514 0.000 0.787 237 P CB 0.052 30.418 31.700 -2.223 0.000 0.802 238 F N 1.345 121.210 119.950 -0.142 0.000 2.513 238 F HA 0.428 5.357 4.527 0.671 0.000 0.358 238 F C -0.088 175.745 175.800 0.054 0.000 1.118 238 F CA -1.433 56.514 58.000 -0.088 0.000 1.037 238 F CB 0.722 39.695 39.000 -0.045 0.000 1.276 238 F HN -0.215 nan 8.300 nan 0.000 0.446 239 F N 0.898 120.889 119.950 0.068 0.000 2.599 239 F HA 1.021 5.952 4.527 0.672 0.000 0.311 239 F C -0.812 174.991 175.800 0.006 0.000 1.076 239 F CA -1.457 56.568 58.000 0.040 0.000 0.937 239 F CB 1.498 40.519 39.000 0.035 0.000 1.282 239 F HN 0.608 nan 8.300 nan 0.000 0.460 240 A N 1.770 124.715 122.820 0.209 0.000 2.493 240 A HA 0.458 5.181 4.320 0.672 0.000 0.300 240 A C -0.562 177.092 177.584 0.117 0.000 1.152 240 A CA -0.497 51.590 52.037 0.083 0.000 0.643 240 A CB 0.555 19.534 19.000 -0.034 0.000 1.316 240 A HN 0.718 nan 8.150 nan 0.000 0.469 241 D N 0.026 120.461 120.400 0.059 0.000 2.289 241 D HA 0.078 5.121 4.640 0.672 0.000 0.207 241 D C -0.210 176.102 176.300 0.019 0.000 0.966 241 D CA 1.234 55.264 54.000 0.050 0.000 0.868 241 D CB 0.383 41.205 40.800 0.036 0.000 0.943 241 D HN 0.358 nan 8.370 nan 0.000 0.514 242 Q N -0.677 119.113 119.800 -0.016 0.000 2.397 242 Q HA 0.265 5.008 4.340 0.672 0.000 0.275 242 Q C -1.947 173.971 176.000 -0.136 0.000 1.090 242 Q CA -1.895 53.878 55.803 -0.050 0.000 0.809 242 Q CB 2.098 30.810 28.738 -0.042 0.000 1.362 242 Q HN -0.198 nan 8.270 nan 0.000 0.431 243 P HA -0.189 nan 4.420 nan 0.000 0.216 243 P C 1.386 178.191 177.300 -0.826 0.000 1.154 243 P CA 0.997 63.792 63.100 -0.508 0.000 0.865 243 P CB 0.230 31.723 31.700 -0.346 0.000 0.789 244 I N -0.238 120.099 120.570 -0.389 0.000 2.208 244 I HA -0.268 4.305 4.170 0.672 0.000 0.245 244 I C 2.009 178.028 176.117 -0.164 0.000 1.097 244 I CA 1.732 62.916 61.300 -0.194 0.000 1.363 244 I CB -0.986 36.996 38.000 -0.030 0.000 1.051 244 I HN -0.025 nan 8.210 nan 0.000 0.413 245 Q N -0.105 119.604 119.800 -0.153 0.000 2.167 245 Q HA -0.128 4.616 4.340 0.672 0.000 0.202 245 Q C 2.328 178.258 176.000 -0.117 0.000 0.970 245 Q CA 1.771 57.512 55.803 -0.103 0.000 0.855 245 Q CB -0.193 28.497 28.738 -0.079 0.000 0.911 245 Q HN 0.540 nan 8.270 nan 0.000 0.438 246 I N -0.189 120.266 120.570 -0.192 0.000 2.252 246 I HA -0.270 4.303 4.170 0.672 0.000 0.245 246 I C 1.725 177.792 176.117 -0.083 0.000 1.102 246 I CA 1.099 62.317 61.300 -0.137 0.000 1.385 246 I CB -0.290 37.609 38.000 -0.168 0.000 1.064 246 I HN 0.177 nan 8.210 nan 0.000 0.414 247 Y N 1.238 121.505 120.300 -0.055 0.000 2.242 247 Y HA -0.185 4.768 4.550 0.671 0.000 0.291 247 Y C 2.499 178.321 175.900 -0.131 0.000 1.137 247 Y CA 0.658 58.694 58.100 -0.107 0.000 1.181 247 Y CB -1.106 37.303 38.460 -0.085 0.000 0.989 247 Y HN 0.239 nan 8.280 nan 0.000 0.527 248 E N 0.348 120.571 120.200 0.038 0.000 2.085 248 E HA -0.213 4.541 4.350 0.672 0.000 0.194 248 E C 2.048 178.613 176.600 -0.058 0.000 0.994 248 E CA 1.501 57.892 56.400 -0.016 0.000 0.801 248 E CB -0.151 29.536 29.700 -0.021 0.000 0.743 248 E HN 0.468 nan 8.360 nan 0.000 0.453 249 K N 0.425 120.785 120.400 -0.067 0.000 2.057 249 K HA -0.091 4.632 4.320 0.672 0.000 0.206 249 K C 2.191 178.636 176.600 -0.258 0.000 1.050 249 K CA 0.972 57.220 56.287 -0.066 0.000 0.935 249 K CB -0.112 32.413 32.500 0.041 0.000 0.715 249 K HN 0.104 nan 8.250 nan 0.000 0.439 250 I N 1.185 121.466 120.570 -0.482 0.000 2.163 250 I HA -0.273 4.300 4.170 0.672 0.000 0.243 250 I C 2.347 178.208 176.117 -0.427 0.000 1.085 250 I CA 1.320 62.115 61.300 -0.841 0.000 1.347 250 I CB -0.408 37.275 38.000 -0.528 0.000 1.044 250 I HN 0.049 nan 8.210 nan 0.000 0.408 251 V N -1.627 118.137 119.914 -0.251 0.000 2.871 251 V HA -0.130 4.394 4.120 0.672 0.000 0.256 251 V C 2.533 178.565 176.094 -0.103 0.000 1.082 251 V CA 1.417 63.613 62.300 -0.173 0.000 1.105 251 V CB -0.826 30.916 31.823 -0.134 0.000 0.713 251 V HN 0.529 nan 8.190 nan 0.000 0.473 252 S N 1.556 117.204 115.700 -0.087 0.000 2.392 252 S HA -0.008 4.865 4.470 0.672 0.000 0.232 252 S C 1.927 176.521 174.600 -0.009 0.000 1.041 252 S CA 1.809 59.986 58.200 -0.039 0.000 1.026 252 S CB -1.124 62.060 63.200 -0.026 0.000 0.845 252 S HN 2.164 nan 8.310 nan 0.000 0.465 253 G N 0.569 109.378 108.800 0.014 0.000 2.140 253 G HA2 -0.167 4.197 3.960 0.672 0.000 0.211 253 G HA3 -0.167 4.197 3.960 0.672 0.000 0.211 253 G C -0.287 174.657 174.900 0.073 0.000 1.013 253 G CA 0.107 45.244 45.100 0.061 0.000 0.705 253 G HN 0.703 nan 8.290 nan 0.000 0.508 254 K N -0.441 120.012 120.400 0.089 0.000 2.482 254 K HA 0.679 5.403 4.320 0.672 0.000 0.251 254 K C -0.802 175.835 176.600 0.061 0.000 0.936 254 K CA -0.880 55.437 56.287 0.049 0.000 0.791 254 K CB 3.288 35.793 32.500 0.009 0.000 1.213 254 K HN 0.109 nan 8.250 nan 0.000 0.428 255 V N 2.374 122.222 119.914 -0.110 0.000 2.709 255 V HA 0.460 4.984 4.120 0.672 0.000 0.308 255 V C -0.539 175.218 176.094 -0.561 0.000 1.062 255 V CA -0.958 61.114 62.300 -0.379 0.000 0.901 255 V CB 2.091 33.584 31.823 -0.550 0.000 1.003 255 V HN 0.648 nan 8.190 nan 0.000 0.425 256 R N 2.373 122.555 120.500 -0.530 0.000 2.393 256 R HA 0.651 5.394 4.340 0.672 0.000 0.310 256 R C -1.529 174.476 176.300 -0.493 0.000 0.968 256 R CA -0.397 55.443 56.100 -0.433 0.000 0.867 256 R CB 1.389 31.563 30.300 -0.210 0.000 1.124 256 R HN 0.554 nan 8.270 nan 0.000 0.450 257 F N 3.303 123.188 119.950 -0.109 0.000 2.422 257 F HA 0.407 5.337 4.527 0.671 0.000 0.333 257 F C -1.560 173.928 175.800 -0.521 0.000 1.095 257 F CA -2.781 54.992 58.000 -0.378 0.000 1.038 257 F CB 0.615 39.447 39.000 -0.279 0.000 1.156 257 F HN 0.322 nan 8.300 nan 0.000 0.483 258 P HA 0.063 nan 4.420 nan 0.000 0.269 258 P C 0.572 177.601 177.300 -0.451 0.000 1.209 258 P CA -0.021 62.705 63.100 -0.625 0.000 0.776 258 P CB 0.664 31.740 31.700 -1.041 0.000 0.876 259 S N 1.245 116.831 115.700 -0.189 0.000 2.442 259 S HA -0.231 4.642 4.470 0.672 0.000 0.236 259 S C 1.494 176.093 174.600 -0.001 0.000 1.007 259 S CA 1.394 59.560 58.200 -0.057 0.000 0.965 259 S CB -1.331 61.874 63.200 0.008 0.000 0.773 259 S HN 0.715 nan 8.310 nan 0.000 0.504 260 H N -0.846 118.261 119.070 0.061 0.000 2.555 260 H HA 0.349 5.308 4.556 0.671 0.000 0.269 260 H C -0.061 175.394 175.328 0.212 0.000 0.988 260 H CA -0.389 55.725 56.048 0.110 0.000 1.178 260 H CB -0.646 29.172 29.762 0.093 0.000 1.373 260 H HN 0.275 nan 8.280 nan 0.000 0.588 261 F N 3.075 122.818 119.950 -0.345 0.000 2.543 261 F HA 0.105 5.037 4.527 0.675 0.000 0.375 261 F C 1.055 176.768 175.800 -0.144 0.000 1.075 261 F CA -0.702 57.144 58.000 -0.257 0.000 1.225 261 F CB 0.261 39.039 39.000 -0.369 0.000 1.099 261 F HN 0.320 nan 8.300 nan 0.000 0.561 262 S N 1.680 117.386 115.700 0.010 0.000 2.589 262 S HA 0.080 4.953 4.470 0.672 0.000 0.265 262 S C 1.243 175.815 174.600 -0.047 0.000 1.342 262 S CA -0.255 57.950 58.200 0.009 0.000 1.005 262 S CB 0.848 64.080 63.200 0.054 0.000 0.909 262 S HN 0.558 nan 8.310 nan 0.000 0.555 263 S N 1.202 116.890 115.700 -0.019 0.000 2.356 263 S HA -0.123 4.751 4.470 0.672 0.000 0.223 263 S C 1.363 175.932 174.600 -0.051 0.000 1.032 263 S CA 1.489 59.666 58.200 -0.039 0.000 1.005 263 S CB -0.716 62.480 63.200 -0.006 0.000 0.867 263 S HN 0.809 nan 8.310 nan 0.000 0.449 264 D N 1.139 121.553 120.400 0.023 0.000 2.144 264 D HA -0.050 4.993 4.640 0.672 0.000 0.199 264 D C 1.869 178.126 176.300 -0.071 0.000 0.984 264 D CA 0.495 54.568 54.000 0.122 0.000 0.834 264 D CB -0.432 40.529 40.800 0.268 0.000 0.955 264 D HN 0.205 nan 8.370 nan 0.000 0.465 265 L N 1.309 122.334 121.223 -0.329 0.000 2.027 265 L HA -0.125 4.618 4.340 0.672 0.000 0.206 265 L C 1.864 178.302 176.870 -0.720 0.000 1.074 265 L CA 1.791 56.099 54.840 -0.887 0.000 0.745 265 L CB -0.458 41.051 42.059 -0.917 0.000 0.898 265 L HN -0.158 nan 8.230 nan 0.000 0.433 266 K N -0.490 119.556 120.400 -0.589 0.000 2.074 266 K HA -0.256 4.468 4.320 0.672 0.000 0.209 266 K C 1.910 178.165 176.600 -0.576 0.000 1.048 266 K CA 1.976 57.754 56.287 -0.849 0.000 0.926 266 K CB -0.363 31.748 32.500 -0.649 0.000 0.713 266 K HN 0.458 nan 8.250 nan 0.000 0.444 267 D N 0.366 120.576 120.400 -0.316 0.000 2.117 267 D HA -0.140 4.903 4.640 0.672 0.000 0.198 267 D C 1.788 177.909 176.300 -0.299 0.000 0.982 267 D CA 0.476 54.376 54.000 -0.166 0.000 0.828 267 D CB 0.078 40.908 40.800 0.050 0.000 0.967 267 D HN -0.002 nan 8.370 nan 0.000 0.464 268 L N 0.315 121.226 121.223 -0.519 0.000 2.012 268 L HA -0.081 4.662 4.340 0.672 0.000 0.210 268 L C 2.001 178.574 176.870 -0.494 0.000 1.073 268 L CA 1.617 55.988 54.840 -0.782 0.000 0.748 268 L CB -0.632 40.917 42.059 -0.850 0.000 0.891 268 L HN 0.198 nan 8.230 nan 0.000 0.431 269 L N -0.982 119.988 121.223 -0.422 0.000 2.093 269 L HA -0.174 4.569 4.340 0.672 0.000 0.208 269 L C 2.756 179.568 176.870 -0.097 0.000 1.085 269 L CA 1.133 55.845 54.840 -0.213 0.000 0.755 269 L CB -0.507 41.506 42.059 -0.078 0.000 0.904 269 L HN 0.243 nan 8.230 nan 0.000 0.435 270 R N 0.221 120.664 120.500 -0.095 0.000 2.096 270 R HA -0.159 4.584 4.340 0.672 0.000 0.235 270 R C 1.852 178.084 176.300 -0.113 0.000 1.127 270 R CA 1.832 57.928 56.100 -0.008 0.000 0.968 270 R CB -0.393 29.907 30.300 -0.000 0.000 0.861 270 R HN 0.474 nan 8.270 nan 0.000 0.440 271 N N -0.144 118.372 118.700 -0.306 0.000 2.409 271 N HA -0.006 5.137 4.740 0.672 0.000 0.179 271 N C 1.446 176.807 175.510 -0.247 0.000 1.032 271 N CA 0.448 53.214 53.050 -0.474 0.000 0.898 271 N CB 0.223 37.886 38.487 -1.373 0.000 0.971 271 N HN 0.123 nan 8.380 nan 0.000 0.441 272 L N -0.075 121.050 121.223 -0.164 0.000 2.145 272 L HA 0.114 4.858 4.340 0.672 0.000 0.201 272 L C 0.562 177.406 176.870 -0.043 0.000 1.075 272 L CA 0.517 55.359 54.840 0.003 0.000 0.773 272 L CB -0.026 42.042 42.059 0.015 0.000 0.936 272 L HN 0.118 nan 8.230 nan 0.000 0.451 273 L N 1.426 122.509 121.223 -0.232 0.000 2.727 273 L HA 0.121 4.865 4.340 0.672 0.000 0.237 273 L C -0.102 176.760 176.870 -0.013 0.000 1.370 273 L CA -0.202 54.288 54.840 -0.584 0.000 1.248 273 L CB -0.372 41.338 42.059 -0.581 0.000 1.556 273 L HN 0.170 nan 8.230 nan 0.000 0.420 274 Q N -0.100 119.866 119.800 0.277 0.000 2.368 274 Q HA 0.218 4.962 4.340 0.672 0.000 0.263 274 Q C 0.448 176.704 176.000 0.425 0.000 1.009 274 Q CA -0.253 55.730 55.803 0.301 0.000 0.818 274 Q CB 1.888 30.734 28.738 0.181 0.000 1.239 274 Q HN 0.178 nan 8.270 nan 0.000 0.464 275 V N 2.506 122.624 119.914 0.341 0.000 2.490 275 V HA -0.122 4.401 4.120 0.672 0.000 0.250 275 V C 0.692 176.844 176.094 0.096 0.000 1.061 275 V CA 1.712 64.107 62.300 0.159 0.000 1.064 275 V CB -0.350 31.516 31.823 0.071 0.000 0.670 275 V HN 0.802 nan 8.190 nan 0.000 0.461 276 D N 0.894 121.361 120.400 0.112 0.000 2.344 276 D HA 0.048 5.092 4.640 0.672 0.000 0.253 276 D C 0.989 177.349 176.300 0.101 0.000 1.255 276 D CA -0.117 53.933 54.000 0.084 0.000 0.894 276 D CB 1.116 41.963 40.800 0.078 0.000 1.067 276 D HN -0.048 nan 8.370 nan 0.000 0.492 277 L N 3.540 124.810 121.223 0.079 0.000 2.191 277 L HA -0.145 4.598 4.340 0.672 0.000 0.212 277 L C 2.477 179.401 176.870 0.090 0.000 1.103 277 L CA 1.391 56.285 54.840 0.090 0.000 0.769 277 L CB -1.847 40.247 42.059 0.058 0.000 0.908 277 L HN 0.547 nan 8.230 nan 0.000 0.438 278 T N -3.974 110.625 114.554 0.074 0.000 3.072 278 T HA -0.116 4.638 4.350 0.672 0.000 0.266 278 T C 1.655 176.410 174.700 0.091 0.000 1.127 278 T CA 0.836 62.978 62.100 0.069 0.000 1.107 278 T CB -0.010 68.889 68.868 0.053 0.000 0.910 278 T HN 0.296 nan 8.240 nan 0.000 0.513 279 K N -0.199 120.271 120.400 0.117 0.000 2.412 279 K HA 0.265 4.988 4.320 0.672 0.000 0.202 279 K C 0.876 177.606 176.600 0.216 0.000 1.102 279 K CA -0.431 55.947 56.287 0.153 0.000 1.027 279 K CB 0.631 33.205 32.500 0.124 0.000 0.931 279 K HN 0.154 nan 8.250 nan 0.000 0.557 280 R N 1.680 122.304 120.500 0.206 0.000 2.421 280 R HA 0.041 4.784 4.340 0.672 0.000 0.305 280 R C -0.713 175.776 176.300 0.316 0.000 1.039 280 R CA -0.280 55.973 56.100 0.255 0.000 1.003 280 R CB 0.141 30.603 30.300 0.271 0.000 0.959 280 R HN -0.196 nan 8.270 nan 0.000 0.427 281 F N 2.992 122.962 119.950 0.033 0.000 2.629 281 F HA 0.086 5.015 4.527 0.669 0.000 0.369 281 F C 1.798 177.467 175.800 -0.217 0.000 1.125 281 F CA 1.523 59.480 58.000 -0.070 0.000 1.330 281 F CB 0.753 39.714 39.000 -0.065 0.000 1.071 281 F HN 0.885 nan 8.300 nan 0.000 0.595 282 G N 2.468 111.056 108.800 -0.354 0.000 2.317 282 G HA2 -0.385 3.978 3.960 0.672 0.000 0.227 282 G HA3 -0.385 3.978 3.960 0.672 0.000 0.227 282 G C 1.196 175.954 174.900 -0.236 0.000 1.042 282 G CA 0.467 45.056 45.100 -0.852 0.000 0.623 282 G HN 0.621 nan 8.290 nan 0.000 0.509 283 N N 0.256 118.951 118.700 -0.008 0.000 2.356 283 N HA 0.294 5.438 4.740 0.672 0.000 0.178 283 N C 1.291 176.815 175.510 0.024 0.000 1.075 283 N CA 0.228 53.328 53.050 0.083 0.000 0.889 283 N CB -0.050 38.522 38.487 0.141 0.000 0.999 283 N HN 0.586 nan 8.380 nan 0.000 0.464 284 L N 0.391 121.601 121.223 -0.022 0.000 2.490 284 L HA 0.179 4.923 4.340 0.672 0.000 0.245 284 L C 1.856 178.696 176.870 -0.050 0.000 1.185 284 L CA -0.454 54.369 54.840 -0.027 0.000 0.813 284 L CB 0.206 42.239 42.059 -0.043 0.000 1.233 284 L HN -0.003 nan 8.230 nan 0.000 0.489 285 K N 0.468 120.843 120.400 -0.042 0.000 2.074 285 K HA -0.236 4.488 4.320 0.672 0.000 0.209 285 K C 1.477 178.038 176.600 -0.065 0.000 1.048 285 K CA 2.022 58.283 56.287 -0.042 0.000 0.926 285 K CB -0.050 32.431 32.500 -0.032 0.000 0.713 285 K HN 0.498 nan 8.250 nan 0.000 0.444 286 N N -0.057 118.583 118.700 -0.100 0.000 2.461 286 N HA 0.002 5.145 4.740 0.672 0.000 0.188 286 N C 0.544 175.959 175.510 -0.158 0.000 1.134 286 N CA 0.888 53.863 53.050 -0.125 0.000 0.878 286 N CB 0.256 38.652 38.487 -0.151 0.000 0.972 286 N HN 0.440 nan 8.380 nan 0.000 0.456 287 G N 0.201 108.910 108.800 -0.152 0.000 2.611 287 G HA2 -0.368 3.995 3.960 0.672 0.000 0.301 287 G HA3 -0.368 3.995 3.960 0.672 0.000 0.301 287 G C 0.958 175.690 174.900 -0.280 0.000 1.233 287 G CA 0.374 45.381 45.100 -0.154 0.000 0.993 287 G HN 0.403 nan 8.290 nan 0.000 0.553 288 V N 1.755 121.518 119.914 -0.251 0.000 2.970 288 V HA -0.047 4.476 4.120 0.672 0.000 0.260 288 V C 2.474 178.342 176.094 -0.377 0.000 1.100 288 V CA 2.557 64.628 62.300 -0.382 0.000 1.122 288 V CB -0.631 31.070 31.823 -0.204 0.000 0.721 288 V HN 0.615 nan 8.190 nan 0.000 0.483 289 N N 0.656 119.179 118.700 -0.295 0.000 2.309 289 N HA -0.136 5.007 4.740 0.672 0.000 0.182 289 N C 1.401 176.755 175.510 -0.259 0.000 1.018 289 N CA 1.533 54.425 53.050 -0.263 0.000 0.876 289 N CB -0.342 38.031 38.487 -0.189 0.000 0.972 289 N HN 0.535 nan 8.380 nan 0.000 0.434 290 D N 0.890 121.065 120.400 -0.376 0.000 2.149 290 D HA -0.092 4.951 4.640 0.672 0.000 0.198 290 D C 2.027 178.126 176.300 -0.335 0.000 0.990 290 D CA 0.683 54.334 54.000 -0.582 0.000 0.839 290 D CB -0.031 40.066 40.800 -1.171 0.000 0.948 290 D HN 0.353 nan 8.370 nan 0.000 0.460 291 I N 0.538 120.972 120.570 -0.227 0.000 2.296 291 I HA -0.153 4.421 4.170 0.672 0.000 0.242 291 I C 2.315 178.507 176.117 0.125 0.000 1.087 291 I CA 0.673 62.016 61.300 0.072 0.000 1.393 291 I CB -0.083 37.849 38.000 -0.114 0.000 1.093 291 I HN -0.162 nan 8.210 nan 0.000 0.421 292 K N 0.837 121.110 120.400 -0.212 0.000 2.113 292 K HA -0.156 4.567 4.320 0.672 0.000 0.208 292 K C 1.288 178.020 176.600 0.220 0.000 1.047 292 K CA 1.320 57.437 56.287 -0.283 0.000 0.928 292 K CB -0.230 31.769 32.500 -0.835 0.000 0.716 292 K HN 0.302 nan 8.250 nan 0.000 0.446 293 N N 0.063 118.848 118.700 0.141 0.000 2.336 293 N HA -0.068 5.076 4.740 0.672 0.000 0.189 293 N C 0.144 175.817 175.510 0.271 0.000 1.113 293 N CA 0.199 53.362 53.050 0.188 0.000 0.858 293 N CB -0.016 38.506 38.487 0.058 0.000 0.970 293 N HN 0.246 nan 8.380 nan 0.000 0.471 294 H N 1.696 120.966 119.070 0.334 0.000 2.790 294 H HA 0.052 5.012 4.556 0.673 0.000 0.358 294 H C 0.788 176.319 175.328 0.338 0.000 1.103 294 H CA 0.729 57.002 56.048 0.374 0.000 1.426 294 H CB 1.157 31.222 29.762 0.505 0.000 1.424 294 H HN -0.066 nan 8.280 nan 0.000 0.599 295 K N 2.899 123.221 120.400 -0.129 0.000 2.160 295 K HA -0.219 4.504 4.320 0.672 0.000 0.206 295 K C 1.904 178.630 176.600 0.211 0.000 1.047 295 K CA 1.677 57.978 56.287 0.023 0.000 0.930 295 K CB -0.087 32.352 32.500 -0.102 0.000 0.720 295 K HN 0.599 nan 8.250 nan 0.000 0.450 296 W N 0.230 121.664 121.300 0.223 0.000 2.374 296 W HA -0.113 4.946 4.660 0.665 0.000 0.288 296 W C 0.861 177.274 176.519 -0.176 0.000 1.218 296 W CA 1.162 58.486 57.345 -0.034 0.000 1.245 296 W CB -0.032 29.327 29.460 -0.169 0.000 1.126 296 W HN -0.066 nan 8.180 nan 0.000 0.545 297 F N 0.077 120.178 119.950 0.251 0.000 2.692 297 F HA 0.260 5.189 4.527 0.669 0.000 0.303 297 F C 2.094 177.892 175.800 -0.004 0.000 1.114 297 F CA 0.460 58.495 58.000 0.059 0.000 1.361 297 F CB -1.047 38.178 39.000 0.374 0.000 1.063 297 F HN -0.078 nan 8.300 nan 0.000 0.550 298 A N 0.124 123.019 122.820 0.125 0.000 1.948 298 A HA -0.245 4.478 4.320 0.672 0.000 0.220 298 A C 2.316 179.896 177.584 -0.008 0.000 1.177 298 A CA 2.393 54.475 52.037 0.074 0.000 0.636 298 A CB -1.250 17.770 19.000 0.034 0.000 0.815 298 A HN 0.387 nan 8.150 nan 0.000 0.449 299 T N -3.231 111.267 114.554 -0.093 0.000 3.118 299 T HA 0.088 4.841 4.350 0.672 0.000 0.260 299 T C 0.623 175.222 174.700 -0.169 0.000 1.139 299 T CA 0.869 62.892 62.100 -0.129 0.000 1.085 299 T CB -0.611 68.154 68.868 -0.171 0.000 0.934 299 T HN 0.223 nan 8.240 nan 0.000 0.518 300 T N 3.563 117.988 114.554 -0.215 0.000 2.761 300 T HA 0.208 4.961 4.350 0.672 0.000 0.296 300 T C -0.423 174.010 174.700 -0.446 0.000 0.934 300 T CA -0.420 61.428 62.100 -0.421 0.000 1.091 300 T CB 0.837 69.271 68.868 -0.724 0.000 0.896 300 T HN 0.195 nan 8.240 nan 0.000 0.515 301 D N 2.547 122.766 120.400 -0.302 0.000 2.441 301 D HA 0.137 5.180 4.640 0.672 0.000 0.221 301 D C 0.343 176.568 176.300 -0.125 0.000 1.156 301 D CA -0.742 53.171 54.000 -0.145 0.000 0.896 301 D CB 0.305 41.074 40.800 -0.051 0.000 1.028 301 D HN 0.599 nan 8.370 nan 0.000 0.509 302 W N 2.934 124.257 121.300 0.039 0.000 2.342 302 W HA -0.092 4.959 4.660 0.653 0.000 0.297 302 W C 2.083 178.644 176.519 0.070 0.000 1.213 302 W CA 0.168 57.538 57.345 0.042 0.000 1.251 302 W CB -0.214 29.249 29.460 0.004 0.000 1.136 302 W HN 0.443 nan 8.180 nan 0.000 0.526 303 I N -0.097 120.617 120.570 0.240 0.000 2.353 303 I HA -0.217 4.356 4.170 0.672 0.000 0.248 303 I C 2.582 178.799 176.117 0.167 0.000 1.119 303 I CA 1.225 62.621 61.300 0.160 0.000 1.417 303 I CB -0.878 37.172 38.000 0.084 0.000 1.078 303 I HN -0.053 nan 8.210 nan 0.000 0.421 304 A N 1.133 124.025 122.820 0.120 0.000 1.933 304 A HA -0.154 4.570 4.320 0.672 0.000 0.218 304 A C 2.267 179.946 177.584 0.158 0.000 1.175 304 A CA 1.302 53.400 52.037 0.102 0.000 0.628 304 A CB -0.534 18.501 19.000 0.058 0.000 0.814 304 A HN 0.269 nan 8.150 nan 0.000 0.444 305 I N -1.513 119.167 120.570 0.182 0.000 2.113 305 I HA -0.231 4.342 4.170 0.672 0.000 0.238 305 I C 2.408 178.764 176.117 0.400 0.000 1.070 305 I CA 1.731 63.195 61.300 0.274 0.000 1.332 305 I CB -1.616 36.468 38.000 0.140 0.000 1.044 305 I HN 0.579 nan 8.210 nan 0.000 0.402 306 Y N 2.028 122.465 120.300 0.229 0.000 2.151 306 Y HA -0.286 4.678 4.550 0.689 0.000 0.284 306 Y C 2.630 178.447 175.900 -0.138 0.000 1.166 306 Y CA 1.909 60.031 58.100 0.037 0.000 1.163 306 Y CB -0.334 38.073 38.460 -0.088 0.000 0.974 306 Y HN 0.279 nan 8.280 nan 0.000 0.511 307 Q N 0.092 119.888 119.800 -0.006 0.000 2.472 307 Q HA -0.025 4.719 4.340 0.672 0.000 0.208 307 Q C 0.137 176.019 176.000 -0.198 0.000 0.958 307 Q CA 0.758 56.484 55.803 -0.128 0.000 0.932 307 Q CB 0.078 28.826 28.738 0.017 0.000 1.007 307 Q HN 0.462 nan 8.270 nan 0.000 0.508 308 R N -0.467 119.936 120.500 -0.161 0.000 3.651 308 R HA -0.166 4.577 4.340 0.672 0.000 0.292 308 R C 0.403 176.660 176.300 -0.071 0.000 1.161 308 R CA 0.465 56.360 56.100 -0.341 0.000 0.787 308 R CB -1.079 28.788 30.300 -0.722 0.000 1.249 308 R HN 0.049 nan 8.270 nan 0.000 0.476 309 K N 0.171 120.604 120.400 0.055 0.000 2.314 309 K HA 0.129 4.852 4.320 0.672 0.000 0.198 309 K C 0.863 177.531 176.600 0.114 0.000 1.045 309 K CA 0.515 56.837 56.287 0.058 0.000 0.988 309 K CB 0.485 33.004 32.500 0.031 0.000 0.783 309 K HN 0.073 nan 8.250 nan 0.000 0.484 310 V N 2.684 122.732 119.914 0.223 0.000 2.637 310 V HA 0.001 4.525 4.120 0.672 0.000 0.296 310 V C 0.680 176.849 176.094 0.125 0.000 1.046 310 V CA -0.362 62.039 62.300 0.168 0.000 1.066 310 V CB 0.844 32.799 31.823 0.220 0.000 0.968 310 V HN 0.191 nan 8.190 nan 0.000 0.483 311 E N 2.928 123.087 120.200 -0.068 0.000 2.290 311 E HA 0.435 5.188 4.350 0.672 0.000 0.277 311 E C 0.094 176.405 176.600 -0.481 0.000 1.035 311 E CA -0.513 55.779 56.400 -0.180 0.000 0.873 311 E CB 0.984 30.578 29.700 -0.177 0.000 1.029 311 E HN 0.865 nan 8.360 nan 0.000 0.419 312 A N 5.940 128.411 122.820 -0.581 0.000 2.477 312 A HA 0.178 4.902 4.320 0.672 0.000 0.246 312 A C -1.507 175.564 177.584 -0.856 0.000 1.078 312 A CA -1.062 50.303 52.037 -1.120 0.000 0.770 312 A CB 0.179 18.756 19.000 -0.704 0.000 1.011 312 A HN 0.636 nan 8.150 nan 0.000 0.494 313 P HA 0.044 nan 4.420 nan 0.000 0.233 313 P C -0.273 176.682 177.300 -0.576 0.000 1.167 313 P CA 0.890 63.543 63.100 -0.745 0.000 0.770 313 P CB 0.013 31.189 31.700 -0.874 0.000 0.837 314 F N 0.471 119.977 119.950 -0.741 0.000 2.588 314 F HA 0.534 5.459 4.527 0.664 0.000 0.314 314 F C -1.693 173.926 175.800 -0.301 0.000 1.134 314 F CA -1.545 56.176 58.000 -0.464 0.000 0.961 314 F CB 1.290 40.025 39.000 -0.443 0.000 1.239 314 F HN -0.370 nan 8.300 nan 0.000 0.448 315 I N 7.073 127.015 120.570 -1.046 0.000 2.436 315 I HA 0.408 4.981 4.170 0.672 0.000 0.289 315 I C -2.315 173.149 176.117 -1.089 0.000 1.010 315 I CA -2.105 58.673 61.300 -0.870 0.000 1.098 315 I CB 2.131 39.879 38.000 -0.420 0.000 1.266 315 I HN 0.445 nan 8.210 nan 0.000 0.434 316 P HA 0.128 nan 4.420 nan 0.000 0.272 316 P C -0.943 176.284 177.300 -0.121 0.000 1.223 316 P CA -0.478 62.365 63.100 -0.428 0.000 0.784 316 P CB 0.451 32.064 31.700 -0.146 0.000 0.923 317 K N 1.976 122.399 120.400 0.039 0.000 2.416 317 K HA 0.190 4.914 4.320 0.672 0.000 0.283 317 K C -0.126 176.572 176.600 0.164 0.000 1.037 317 K CA 0.219 56.566 56.287 0.100 0.000 0.995 317 K CB -0.082 32.487 32.500 0.114 0.000 0.938 317 K HN 0.464 nan 8.250 nan 0.000 0.475 318 F N 2.041 121.994 119.950 0.006 0.000 2.508 318 F HA 0.319 5.249 4.527 0.672 0.000 0.325 318 F C 0.128 175.944 175.800 0.028 0.000 1.090 318 F CA -0.499 57.514 58.000 0.021 0.000 0.945 318 F CB 1.315 40.316 39.000 0.002 0.000 1.156 318 F HN 0.373 nan 8.300 nan 0.000 0.463 319 K N 3.512 123.385 120.400 -0.878 0.000 2.517 319 K HA 0.504 5.227 4.320 0.672 0.000 0.210 319 K C -0.097 175.914 176.600 -0.982 0.000 1.166 319 K CA -0.016 55.768 56.287 -0.838 0.000 1.030 319 K CB 1.498 33.809 32.500 -0.315 0.000 0.974 319 K HN 0.949 nan 8.250 nan 0.000 0.585 320 G N 2.178 110.238 108.800 -1.235 0.000 2.341 320 G HA2 0.066 4.430 3.960 0.672 0.000 0.293 320 G HA3 0.066 4.430 3.960 0.672 0.000 0.293 320 G C -3.249 171.661 174.900 0.017 0.000 1.298 320 G CA -1.030 43.809 45.100 -0.435 0.000 0.868 320 G HN -0.207 nan 8.290 nan 0.000 0.540 321 P HA 0.423 nan 4.420 nan 0.000 0.276 321 P C 0.917 178.163 177.300 -0.091 0.000 1.230 321 P CA 1.328 64.494 63.100 0.110 0.000 0.776 321 P CB 1.109 32.904 31.700 0.159 0.000 0.888 322 G N 1.876 110.504 108.800 -0.286 0.000 2.153 322 G HA2 -0.249 4.115 3.960 0.672 0.000 0.252 322 G HA3 -0.249 4.115 3.960 0.672 0.000 0.252 322 G C 0.088 174.899 174.900 -0.150 0.000 0.994 322 G CA 0.292 45.042 45.100 -0.584 0.000 0.698 322 G HN 0.721 nan 8.290 nan 0.000 0.521 323 D N 0.022 120.433 120.400 0.017 0.000 2.372 323 D HA 0.504 5.547 4.640 0.672 0.000 0.243 323 D C 1.592 178.012 176.300 0.199 0.000 1.121 323 D CA 0.904 54.944 54.000 0.066 0.000 0.898 323 D CB 0.703 41.518 40.800 0.026 0.000 1.202 323 D HN 0.372 nan 8.370 nan 0.000 0.428 324 T N -1.370 113.298 114.554 0.189 0.000 3.275 324 T HA 0.081 4.834 4.350 0.672 0.000 0.298 324 T C 1.384 176.288 174.700 0.339 0.000 0.988 324 T CA 0.197 62.482 62.100 0.309 0.000 0.936 324 T CB -0.476 68.485 68.868 0.156 0.000 1.159 324 T HN 0.262 nan 8.240 nan 0.000 0.519 325 S N 1.931 117.769 115.700 0.231 0.000 2.474 325 S HA -0.073 4.801 4.470 0.672 0.000 0.235 325 S C 1.545 176.251 174.600 0.177 0.000 0.997 325 S CA 0.429 58.731 58.200 0.170 0.000 0.949 325 S CB -0.615 62.650 63.200 0.108 0.000 0.766 325 S HN 0.464 nan 8.310 nan 0.000 0.517 326 N N 0.531 119.363 118.700 0.220 0.000 2.461 326 N HA 0.256 5.399 4.740 0.672 0.000 0.188 326 N C -0.829 174.604 175.510 -0.129 0.000 1.134 326 N CA 0.298 53.389 53.050 0.068 0.000 0.878 326 N CB -0.049 38.484 38.487 0.077 0.000 0.972 326 N HN 0.441 nan 8.380 nan 0.000 0.456 327 F N 0.557 120.590 119.950 0.138 0.000 2.507 327 F HA 0.289 5.214 4.527 0.664 0.000 0.327 327 F C 0.951 176.812 175.800 0.102 0.000 1.068 327 F CA -1.097 56.998 58.000 0.157 0.000 0.965 327 F CB 1.201 40.333 39.000 0.220 0.000 1.192 327 F HN -0.242 nan 8.300 nan 0.000 0.476 328 D N 0.836 121.383 120.400 0.245 0.000 2.371 328 D HA 0.074 5.117 4.640 0.672 0.000 0.242 328 D C -0.815 175.457 176.300 -0.046 0.000 1.218 328 D CA 0.203 54.204 54.000 0.001 0.000 0.945 328 D CB 0.690 41.366 40.800 -0.207 0.000 1.137 328 D HN 0.384 nan 8.370 nan 0.000 0.464 329 D N 0.467 120.766 120.400 -0.168 0.000 2.232 329 D HA 0.251 5.294 4.640 0.672 0.000 0.242 329 D C -0.518 175.631 176.300 -0.252 0.000 1.093 329 D CA -0.014 53.932 54.000 -0.090 0.000 0.845 329 D CB 0.697 41.482 40.800 -0.025 0.000 1.124 329 D HN 0.222 nan 8.370 nan 0.000 0.467 330 Y N 0.100 120.439 120.300 0.065 0.000 2.524 330 Y HA 0.149 5.102 4.550 0.671 0.000 0.344 330 Y C 0.843 176.767 175.900 0.041 0.000 1.012 330 Y CA -1.205 56.926 58.100 0.053 0.000 1.068 330 Y CB 1.394 39.886 38.460 0.053 0.000 1.249 330 Y HN 0.274 nan 8.280 nan 0.000 0.468 331 E N 2.272 122.588 120.200 0.193 0.000 2.376 331 E HA 0.038 4.791 4.350 0.672 0.000 0.266 331 E C -0.961 175.704 176.600 0.109 0.000 1.009 331 E CA -0.510 55.960 56.400 0.116 0.000 0.902 331 E CB 0.623 30.375 29.700 0.086 0.000 0.972 331 E HN 0.415 nan 8.360 nan 0.000 0.439 332 E N 4.159 124.408 120.200 0.081 0.000 2.129 332 E HA 0.114 4.867 4.350 0.672 0.000 0.283 332 E C -0.573 176.054 176.600 0.046 0.000 1.080 332 E CA 0.028 56.465 56.400 0.063 0.000 0.867 332 E CB 0.884 30.617 29.700 0.055 0.000 1.056 332 E HN 0.539 nan 8.360 nan 0.000 0.404 333 E N 1.923 122.145 120.200 0.037 0.000 2.248 333 E HA 0.118 4.871 4.350 0.672 0.000 0.272 333 E C 0.122 176.736 176.600 0.024 0.000 1.008 333 E CA -0.645 55.771 56.400 0.026 0.000 0.856 333 E CB 1.197 30.906 29.700 0.016 0.000 1.120 333 E HN 0.435 nan 8.360 nan 0.000 0.397 334 E N 1.708 121.922 120.200 0.022 0.000 2.422 334 E HA 0.053 4.806 4.350 0.672 0.000 0.260 334 E C -0.434 176.181 176.600 0.026 0.000 1.108 334 E CA -0.030 56.386 56.400 0.026 0.000 0.943 334 E CB 0.520 30.234 29.700 0.024 0.000 0.961 334 E HN 0.369 nan 8.360 nan 0.000 0.443 335 I N 2.332 122.927 120.570 0.042 0.000 2.313 335 I HA 0.199 4.772 4.170 0.672 0.000 0.286 335 I C 0.486 176.637 176.117 0.058 0.000 1.091 335 I CA -0.414 60.920 61.300 0.058 0.000 1.216 335 I CB 0.333 38.397 38.000 0.108 0.000 1.434 335 I HN 0.412 nan 8.210 nan 0.000 0.487 336 R N 4.840 125.360 120.500 0.033 0.000 2.357 336 R HA 0.644 5.387 4.340 0.672 0.000 0.296 336 R C -0.763 175.558 176.300 0.035 0.000 1.052 336 R CA -0.295 55.822 56.100 0.029 0.000 0.988 336 R CB 1.274 31.581 30.300 0.011 0.000 1.025 336 R HN 0.370 nan 8.270 nan 0.000 0.469 340 N N 3.619 122.330 118.700 0.019 0.000 2.399 340 N HA 0.277 5.420 4.740 0.672 0.000 0.295 340 N C -0.882 174.640 175.510 0.020 0.000 1.048 340 N CA -0.279 52.782 53.050 0.019 0.000 0.886 340 N CB 2.211 40.707 38.487 0.014 0.000 1.185 340 N HN 0.309 nan 8.380 nan 0.000 0.487 341 E N 1.953 122.168 120.200 0.025 0.000 2.324 341 E HA -0.001 4.752 4.350 0.672 0.000 0.271 341 E C -0.626 175.990 176.600 0.028 0.000 1.028 341 E CA -0.105 56.313 56.400 0.029 0.000 0.890 341 E CB 0.443 30.165 29.700 0.037 0.000 1.004 341 E HN 0.155 nan 8.360 nan 0.000 0.431 342 K N 2.870 123.285 120.400 0.024 0.000 2.138 342 K HA 0.215 4.938 4.320 0.672 0.000 0.263 342 K C 0.044 176.687 176.600 0.071 0.000 0.965 342 K CA -0.620 55.685 56.287 0.031 0.000 0.868 342 K CB 1.288 33.793 32.500 0.009 0.000 1.083 342 K HN 0.739 nan 8.250 nan 0.000 0.443 343 C N 1.785 121.138 119.300 0.088 0.000 4.165 343 C HA -0.139 4.724 4.460 0.672 0.000 0.299 343 C C 1.945 177.041 174.990 0.177 0.000 1.445 343 C CA 0.616 59.722 59.018 0.147 0.000 2.029 343 C CB -2.475 25.453 27.740 0.314 0.000 1.288 343 C HN 1.072 nan 8.230 nan 0.000 0.752 344 G N 0.627 109.488 108.800 0.103 0.000 2.459 344 G HA2 -0.224 4.140 3.960 0.672 0.000 0.217 344 G HA3 -0.224 4.140 3.960 0.672 0.000 0.217 344 G C 1.501 176.449 174.900 0.080 0.000 1.183 344 G CA 1.251 46.410 45.100 0.099 0.000 0.776 344 G HN 0.718 nan 8.290 nan 0.000 0.552 345 K N 0.183 120.600 120.400 0.028 0.000 2.097 345 K HA -0.030 4.693 4.320 0.672 0.000 0.205 345 K C 2.501 179.061 176.600 -0.067 0.000 1.050 345 K CA 1.196 57.479 56.287 -0.008 0.000 0.938 345 K CB -0.062 32.426 32.500 -0.020 0.000 0.718 345 K HN 0.246 nan 8.250 nan 0.000 0.442 346 E N -0.053 120.058 120.200 -0.147 0.000 2.118 346 E HA -0.143 4.611 4.350 0.672 0.000 0.195 346 E C 0.641 176.906 176.600 -0.558 0.000 0.992 346 E CA 1.232 57.382 56.400 -0.418 0.000 0.804 346 E CB 0.011 29.327 29.700 -0.640 0.000 0.741 346 E HN 0.218 nan 8.360 nan 0.000 0.458 347 F N -0.347 119.610 119.950 0.012 0.000 2.791 347 F HA 0.208 5.138 4.527 0.672 0.000 0.308 347 F C 1.553 177.404 175.800 0.085 0.000 1.138 347 F CA -0.199 57.827 58.000 0.042 0.000 1.294 347 F CB 0.127 39.104 39.000 -0.039 0.000 0.975 347 F HN -0.069 nan 8.300 nan 0.000 0.512 348 S N -0.031 115.761 115.700 0.154 0.000 2.399 348 S HA -0.267 4.606 4.470 0.672 0.000 0.231 348 S C 1.782 176.463 174.600 0.136 0.000 1.022 348 S CA 1.546 59.823 58.200 0.128 0.000 0.983 348 S CB -0.575 62.663 63.200 0.064 0.000 0.803 348 S HN 0.689 nan 8.310 nan 0.000 0.480 349 E N -0.017 120.257 120.200 0.124 0.000 2.427 349 E HA 0.074 4.828 4.350 0.672 0.000 0.196 349 E C 0.688 177.364 176.600 0.128 0.000 1.028 349 E CA -0.322 56.129 56.400 0.085 0.000 0.864 349 E CB -0.315 29.398 29.700 0.023 0.000 0.813 349 E HN 0.533 nan 8.360 nan 0.000 0.514 350 F N 0.000 120.004 119.950 0.090 0.000 2.286 350 F HA 0.000 4.930 4.527 0.672 0.000 0.279 350 F CA 0.000 58.053 58.000 0.089 0.000 1.383 350 F CB 0.000 39.078 39.000 0.131 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574