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 1q8w_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYV PGGEMFSHLR RIGRFXEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLL IDQQGYIQVT 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 0.000 174.622 174.600 0.037 0.000 1.055 14 S CA 0.000 58.217 58.200 0.028 0.000 1.107 14 S CB 0.000 63.206 63.200 0.011 0.000 0.593 15 V N 2.143 122.069 119.914 0.020 0.000 2.725 15 V HA 0.253 4.375 4.120 0.004 0.000 0.247 15 V C 2.370 178.527 176.094 0.106 0.000 1.058 15 V CA 1.843 64.162 62.300 0.032 0.000 1.080 15 V CB -0.269 31.539 31.823 -0.024 0.000 0.713 15 V HN 0.404 nan 8.190 nan 0.000 0.465 16 K N 1.156 121.595 120.400 0.066 0.000 2.211 16 K HA -0.170 4.152 4.320 0.004 0.000 0.203 16 K C 2.104 178.748 176.600 0.073 0.000 1.050 16 K CA 1.581 57.906 56.287 0.062 0.000 0.945 16 K CB -0.167 32.351 32.500 0.030 0.000 0.732 16 K HN 0.642 nan 8.250 nan 0.000 0.451 17 E N -0.834 119.415 120.200 0.082 0.000 2.107 17 E HA -0.192 4.160 4.350 0.004 0.000 0.191 17 E C 1.865 178.529 176.600 0.107 0.000 0.982 17 E CA 0.772 57.218 56.400 0.077 0.000 0.809 17 E CB -0.342 29.399 29.700 0.068 0.000 0.756 17 E HN 0.338 nan 8.360 nan 0.000 0.459 18 F N 1.702 121.660 119.950 0.014 0.000 2.126 18 F HA -0.146 4.385 4.527 0.007 0.000 0.299 18 F C 1.965 177.808 175.800 0.072 0.000 1.096 18 F CA 1.494 59.512 58.000 0.030 0.000 1.255 18 F CB -0.071 38.921 39.000 -0.014 0.000 0.997 18 F HN 0.000 nan 8.300 nan 0.000 0.479 19 L N -0.336 120.991 121.223 0.175 0.000 2.093 19 L HA -0.132 4.210 4.340 0.004 0.000 0.208 19 L C 2.769 179.631 176.870 -0.014 0.000 1.085 19 L CA 1.015 55.908 54.840 0.089 0.000 0.755 19 L CB -1.137 40.996 42.059 0.124 0.000 0.904 19 L HN 0.233 nan 8.230 nan 0.000 0.435 20 A N 0.116 122.936 122.820 -0.001 0.000 1.930 20 A HA -0.222 4.100 4.320 0.004 0.000 0.217 20 A C 2.288 179.852 177.584 -0.033 0.000 1.175 20 A CA 1.775 53.804 52.037 -0.014 0.000 0.627 20 A CB -0.292 18.710 19.000 0.003 0.000 0.815 20 A HN 0.213 nan 8.150 nan 0.000 0.443 21 K N 0.158 120.519 120.400 -0.064 0.000 2.155 21 K HA 0.173 4.495 4.320 0.004 0.000 0.203 21 K C 1.826 178.352 176.600 -0.123 0.000 1.052 21 K CA 1.345 57.580 56.287 -0.087 0.000 0.948 21 K CB -0.431 32.008 32.500 -0.101 0.000 0.728 21 K HN 0.287 nan 8.250 nan 0.000 0.448 22 A N 0.604 123.301 122.820 -0.204 0.000 1.968 22 A HA -0.074 4.248 4.320 0.004 0.000 0.217 22 A C 2.056 179.648 177.584 0.013 0.000 1.169 22 A CA 1.289 53.258 52.037 -0.113 0.000 0.638 22 A CB -0.380 18.552 19.000 -0.112 0.000 0.812 22 A HN 0.296 nan 8.150 nan 0.000 0.446 23 K N -0.307 120.076 120.400 -0.028 0.000 2.057 23 K HA -0.150 4.172 4.320 0.004 0.000 0.206 23 K C 2.069 178.716 176.600 0.078 0.000 1.050 23 K CA 1.481 57.764 56.287 -0.006 0.000 0.935 23 K CB -0.103 32.371 32.500 -0.044 0.000 0.715 23 K HN 0.645 nan 8.250 nan 0.000 0.439 24 E N 0.462 120.688 120.200 0.043 0.000 2.107 24 E HA -0.184 4.168 4.350 0.004 0.000 0.191 24 E C 1.173 177.810 176.600 0.063 0.000 0.982 24 E CA 1.223 57.651 56.400 0.045 0.000 0.809 24 E CB 0.113 29.825 29.700 0.020 0.000 0.756 24 E HN 0.221 nan 8.360 nan 0.000 0.459 25 D N -0.017 120.425 120.400 0.069 0.000 2.117 25 D HA -0.166 4.476 4.640 0.004 0.000 0.197 25 D C 1.561 177.942 176.300 0.134 0.000 0.987 25 D CA 0.910 54.961 54.000 0.085 0.000 0.829 25 D CB -0.330 40.522 40.800 0.086 0.000 0.961 25 D HN 0.267 nan 8.370 nan 0.000 0.460 26 F N 0.540 120.507 119.950 0.030 0.000 2.259 26 F HA 0.032 4.562 4.527 0.006 0.000 0.298 26 F C 1.868 177.712 175.800 0.074 0.000 1.088 26 F CA 0.767 58.797 58.000 0.050 0.000 1.358 26 F CB -0.025 38.965 39.000 -0.016 0.000 1.040 26 F HN -0.113 nan 8.300 nan 0.000 0.505 27 L N 0.173 121.429 121.223 0.056 0.000 2.179 27 L HA -0.119 4.223 4.340 0.004 0.000 0.208 27 L C 2.387 179.256 176.870 -0.000 0.000 1.096 27 L CA 1.047 55.881 54.840 -0.011 0.000 0.779 27 L CB -0.544 41.553 42.059 0.063 0.000 0.922 27 L HN 0.039 nan 8.230 nan 0.000 0.443 28 K N 0.477 120.882 120.400 0.008 0.000 2.002 28 K HA -0.176 4.146 4.320 0.004 0.000 0.209 28 K C 1.981 178.570 176.600 -0.017 0.000 1.048 28 K CA 1.392 57.682 56.287 0.005 0.000 0.930 28 K CB -0.079 32.428 32.500 0.011 0.000 0.714 28 K HN 0.204 nan 8.250 nan 0.000 0.438 29 K N -0.199 120.178 120.400 -0.038 0.000 2.442 29 K HA -0.129 4.193 4.320 0.004 0.000 0.198 29 K C 1.668 178.211 176.600 -0.094 0.000 1.042 29 K CA 0.583 56.835 56.287 -0.058 0.000 0.958 29 K CB 0.042 32.522 32.500 -0.034 0.000 0.766 29 K HN 0.402 nan 8.250 nan 0.000 0.474 30 W N 1.509 122.598 121.300 -0.353 0.000 2.576 30 W HA -0.019 4.641 4.660 -0.000 0.000 0.275 30 W C 1.174 177.575 176.519 -0.197 0.000 1.241 30 W CA 0.835 57.954 57.345 -0.377 0.000 1.328 30 W CB 0.476 29.574 29.460 -0.603 0.000 1.092 30 W HN 0.035 nan 8.180 nan 0.000 0.586 31 E N 0.152 120.340 120.200 -0.020 0.000 2.162 31 E HA -0.071 4.281 4.350 0.004 0.000 0.193 31 E C -0.035 176.517 176.600 -0.080 0.000 0.953 31 E CA 0.550 56.924 56.400 -0.044 0.000 0.849 31 E CB -0.229 29.488 29.700 0.030 0.000 0.810 31 E HN 0.062 nan 8.360 nan 0.000 0.470 32 N N 1.637 120.299 118.700 -0.064 0.000 2.800 32 N HA 0.127 4.869 4.740 0.004 0.000 0.240 32 N C -2.405 173.061 175.510 -0.075 0.000 1.096 32 N CA -1.265 51.748 53.050 -0.062 0.000 0.877 32 N CB 1.148 39.615 38.487 -0.034 0.000 1.138 32 N HN -0.072 nan 8.380 nan 0.000 0.509 33 P HA 0.528 nan 4.420 nan 0.000 0.346 33 P C -1.337 175.913 177.300 -0.082 0.000 1.325 33 P CA -0.561 62.472 63.100 -0.111 0.000 0.803 33 P CB 0.714 32.309 31.700 -0.175 0.000 1.856 34 A N -1.001 121.762 122.820 -0.095 0.000 2.414 34 A HA 0.635 4.957 4.320 0.004 0.000 0.306 34 A C -1.059 176.477 177.584 -0.080 0.000 1.054 34 A CA -0.471 51.527 52.037 -0.065 0.000 0.724 34 A CB 1.258 20.239 19.000 -0.033 0.000 1.267 34 A HN 0.465 nan 8.150 nan 0.000 0.418 35 Q N 0.691 120.473 119.800 -0.029 0.000 2.397 35 Q HA 0.385 4.727 4.340 0.004 0.000 0.275 35 Q C -0.448 175.601 176.000 0.082 0.000 1.090 35 Q CA -1.147 54.659 55.803 0.005 0.000 0.809 35 Q CB 1.786 30.530 28.738 0.010 0.000 1.362 35 Q HN 0.833 nan 8.270 nan 0.000 0.431 36 N N 0.740 119.544 118.700 0.173 0.000 2.696 36 N HA -0.221 4.521 4.740 0.004 0.000 0.254 36 N C 0.483 176.096 175.510 0.170 0.000 0.988 36 N CA 1.223 54.408 53.050 0.226 0.000 0.775 36 N CB -0.625 37.968 38.487 0.177 0.000 0.933 36 N HN 0.807 nan 8.380 nan 0.000 0.539 37 T N -4.003 110.675 114.554 0.208 0.000 3.155 37 T HA 0.380 4.732 4.350 0.004 0.000 0.264 37 T C 0.759 175.563 174.700 0.173 0.000 1.160 37 T CA 0.818 63.048 62.100 0.216 0.000 1.075 37 T CB 0.010 69.045 68.868 0.279 0.000 0.921 37 T HN 0.570 nan 8.240 nan 0.000 0.533 38 A N -0.404 122.417 122.820 0.002 0.000 2.594 38 A HA 0.698 5.020 4.320 0.004 0.000 0.307 38 A C -1.338 175.724 177.584 -0.870 0.000 1.203 38 A CA -0.923 50.869 52.037 -0.409 0.000 0.644 38 A CB 0.977 19.670 19.000 -0.511 0.000 1.349 38 A HN 0.472 nan 8.150 nan 0.000 0.510 39 H N -0.896 117.492 119.070 -1.137 0.000 3.046 39 H HA 0.411 4.969 4.556 0.003 0.000 0.361 39 H C -0.253 174.680 175.328 -0.659 0.000 1.235 39 H CA -0.218 55.244 56.048 -0.977 0.000 1.146 39 H CB 1.962 31.456 29.762 -0.446 0.000 1.859 39 H HN 0.624 nan 8.280 nan 0.000 0.548 40 L N 2.733 123.589 121.223 -0.612 0.000 2.093 40 L HA -0.073 4.269 4.340 0.004 0.000 0.208 40 L C 1.236 178.137 176.870 0.052 0.000 1.085 40 L CA 2.439 57.196 54.840 -0.139 0.000 0.755 40 L CB -0.457 41.439 42.059 -0.272 0.000 0.904 40 L HN 0.729 nan 8.230 nan 0.000 0.435 41 D N -1.789 118.682 120.400 0.118 0.000 2.378 41 D HA -0.189 4.453 4.640 0.004 0.000 0.227 41 D C 1.709 177.936 176.300 -0.121 0.000 1.012 41 D CA 0.428 54.449 54.000 0.035 0.000 0.905 41 D CB -0.345 40.477 40.800 0.036 0.000 0.895 41 D HN 0.494 nan 8.370 nan 0.000 0.532 42 Q N -0.659 118.979 119.800 -0.270 0.000 2.488 42 Q HA 0.055 4.397 4.340 0.004 0.000 0.211 42 Q C -0.503 174.955 176.000 -0.904 0.000 0.967 42 Q CA 0.478 55.871 55.803 -0.684 0.000 0.926 42 Q CB 0.103 28.276 28.738 -0.942 0.000 0.992 42 Q HN 0.358 nan 8.270 nan 0.000 0.506 43 F N -0.256 119.577 119.950 -0.195 0.000 2.540 43 F HA 0.295 4.823 4.527 0.003 0.000 0.317 43 F C -0.106 175.649 175.800 -0.075 0.000 1.104 43 F CA -1.204 56.726 58.000 -0.118 0.000 0.913 43 F CB 1.573 40.548 39.000 -0.042 0.000 1.170 43 F HN -0.227 nan 8.300 nan 0.000 0.450 44 E N 3.252 123.521 120.200 0.115 0.000 2.194 44 E HA 0.263 4.615 4.350 0.004 0.000 0.284 44 E C -0.474 176.182 176.600 0.092 0.000 1.035 44 E CA -0.594 55.849 56.400 0.071 0.000 0.836 44 E CB 0.660 30.371 29.700 0.019 0.000 1.070 44 E HN 0.495 nan 8.360 nan 0.000 0.401 45 R N 4.671 125.216 120.500 0.074 0.000 2.267 45 R HA 0.192 4.534 4.340 0.004 0.000 0.319 45 R C 0.555 176.883 176.300 0.046 0.000 1.067 45 R CA 0.039 56.172 56.100 0.056 0.000 0.936 45 R CB 0.665 30.994 30.300 0.048 0.000 1.006 45 R HN 0.673 nan 8.270 nan 0.000 0.452 46 I N 1.618 122.213 120.570 0.042 0.000 2.900 46 I HA 0.063 4.235 4.170 0.004 0.000 0.251 46 I C 0.447 176.586 176.117 0.037 0.000 1.102 46 I CA 0.587 61.915 61.300 0.046 0.000 1.457 46 I CB 0.371 38.410 38.000 0.065 0.000 1.285 46 I HN 0.414 nan 8.210 nan 0.000 0.459 47 K N -0.469 119.944 120.400 0.021 0.000 2.587 47 K HA 0.295 4.618 4.320 0.004 0.000 0.276 47 K C -1.229 175.378 176.600 0.011 0.000 0.956 47 K CA -0.507 55.798 56.287 0.031 0.000 0.857 47 K CB 1.844 34.370 32.500 0.044 0.000 1.431 47 K HN -0.205 nan 8.250 nan 0.000 0.420 48 T N 3.970 118.549 114.554 0.042 0.000 2.761 48 T HA 0.246 4.599 4.350 0.004 0.000 0.296 48 T C 0.901 175.629 174.700 0.046 0.000 0.934 48 T CA -0.270 61.840 62.100 0.016 0.000 1.091 48 T CB 0.349 69.242 68.868 0.041 0.000 0.896 48 T HN 0.465 nan 8.240 nan 0.000 0.515 49 L N 2.245 123.422 121.223 -0.077 0.000 2.554 49 L HA 0.420 4.762 4.340 0.004 0.000 0.225 49 L C 1.282 178.104 176.870 -0.080 0.000 1.104 49 L CA -0.165 54.615 54.840 -0.099 0.000 0.866 49 L CB 0.174 41.968 42.059 -0.442 0.000 1.047 49 L HN 0.738 nan 8.230 nan 0.000 0.468 50 G N -0.497 108.078 108.800 -0.375 0.000 2.691 50 G HA2 0.476 4.438 3.960 0.004 0.000 0.298 50 G HA3 0.476 4.438 3.960 0.004 0.000 0.298 50 G C -0.912 173.637 174.900 -0.585 0.000 1.471 50 G CA -0.166 44.589 45.100 -0.576 0.000 0.912 50 G HN -0.111 nan 8.290 nan 0.000 0.553 51 T N -1.462 112.704 114.554 -0.647 0.000 2.905 51 T HA 0.988 5.341 4.350 0.004 0.000 0.283 51 T C 0.366 174.912 174.700 -0.257 0.000 1.031 51 T CA -0.372 61.509 62.100 -0.364 0.000 1.002 51 T CB 2.219 70.927 68.868 -0.267 0.000 1.200 51 T HN 2.218 nan 8.240 nan 0.000 0.560 52 G N -0.539 108.123 108.800 -0.231 0.000 2.328 52 G HA2 0.415 4.377 3.960 0.004 0.000 0.295 52 G HA3 0.415 4.377 3.960 0.004 0.000 0.295 52 G C 0.338 175.049 174.900 -0.315 0.000 1.413 52 G CA -0.053 44.872 45.100 -0.292 0.000 0.817 52 G HN 0.892 nan 8.290 nan 0.000 0.546 53 S N -0.512 114.952 115.700 -0.394 0.000 2.368 53 S HA -0.027 4.446 4.470 0.004 0.000 0.224 53 S C 1.690 176.217 174.600 -0.121 0.000 1.029 53 S CA 2.103 60.188 58.200 -0.192 0.000 0.988 53 S CB -0.413 62.771 63.200 -0.026 0.000 0.838 53 S HN 0.970 nan 8.310 nan 0.000 0.462 54 F N 0.499 120.427 119.950 -0.036 0.000 2.682 54 F HA 0.735 5.264 4.527 0.003 0.000 0.308 54 F C 0.848 176.593 175.800 -0.092 0.000 1.093 54 F CA -0.722 57.245 58.000 -0.056 0.000 1.244 54 F CB -0.095 38.877 39.000 -0.047 0.000 1.052 54 F HN 0.312 nan 8.300 nan 0.000 0.573 55 G N 0.884 109.547 108.800 -0.228 0.000 2.687 55 G HA2 0.723 4.685 3.960 0.004 0.000 0.291 55 G HA3 0.723 4.685 3.960 0.004 0.000 0.291 55 G C -1.641 173.146 174.900 -0.189 0.000 1.420 55 G CA -1.351 43.648 45.100 -0.168 0.000 0.796 55 G HN 0.251 nan 8.290 nan 0.000 0.485 56 R N -1.471 118.938 120.500 -0.151 0.000 2.808 56 R HA 0.783 5.125 4.340 0.004 0.000 0.272 56 R C -1.687 174.539 176.300 -0.123 0.000 0.995 56 R CA -0.920 55.088 56.100 -0.153 0.000 0.917 56 R CB 2.235 32.460 30.300 -0.125 0.000 1.217 56 R HN 0.350 nan 8.270 nan 0.000 0.471 57 V N 2.628 122.464 119.914 -0.130 0.000 2.448 57 V HA 0.460 4.583 4.120 0.004 0.000 0.295 57 V C -0.237 175.805 176.094 -0.087 0.000 1.025 57 V CA -0.567 61.681 62.300 -0.087 0.000 0.859 57 V CB 1.549 33.329 31.823 -0.072 0.000 0.988 57 V HN 0.649 nan 8.190 nan 0.000 0.431 58 M N 4.698 124.265 119.600 -0.056 0.000 2.456 58 M HA 0.484 4.967 4.480 0.004 0.000 0.324 58 M C -0.703 175.563 176.300 -0.056 0.000 1.124 58 M CA -0.709 54.559 55.300 -0.052 0.000 0.959 58 M CB 2.338 34.923 32.600 -0.024 0.000 1.692 58 M HN 0.410 nan 8.290 nan 0.000 0.444 59 L N 4.959 126.121 121.223 -0.101 0.000 2.433 59 L HA 0.297 4.639 4.340 0.004 0.000 0.275 59 L C -0.624 176.234 176.870 -0.020 0.000 1.128 59 L CA -0.116 54.641 54.840 -0.139 0.000 0.875 59 L CB 0.245 42.153 42.059 -0.252 0.000 1.171 59 L HN 0.586 nan 8.230 nan 0.000 0.463 60 V N 2.693 122.633 119.914 0.043 0.000 3.019 60 V HA 0.601 4.723 4.120 0.004 0.000 0.317 60 V C -0.529 175.636 176.094 0.119 0.000 1.094 60 V CA -1.163 61.198 62.300 0.102 0.000 1.000 60 V CB 2.008 33.884 31.823 0.089 0.000 1.060 60 V HN 0.761 nan 8.190 nan 0.000 0.443 61 K N 0.950 121.402 120.400 0.087 0.000 2.450 61 K HA 0.382 4.704 4.320 0.004 0.000 0.257 61 K C -0.884 175.801 176.600 0.142 0.000 0.953 61 K CA -0.663 55.553 56.287 -0.119 0.000 0.844 61 K CB 0.872 33.179 32.500 -0.323 0.000 1.103 61 K HN 1.047 nan 8.250 nan 0.000 0.429 62 H N 4.851 124.030 119.070 0.182 0.000 3.138 62 H HA -0.006 4.552 4.556 0.004 0.000 0.275 62 H C 1.124 176.406 175.328 -0.078 0.000 0.997 62 H CA 0.618 56.694 56.048 0.047 0.000 1.460 62 H CB 0.505 30.410 29.762 0.238 0.000 1.524 62 H HN 0.701 nan 8.280 nan 0.000 0.532 63 M N 3.096 122.484 119.600 -0.353 0.000 2.065 63 M HA -0.182 4.300 4.480 0.004 0.000 0.259 63 M C 2.258 178.460 176.300 -0.163 0.000 1.069 63 M CA 1.905 57.071 55.300 -0.224 0.000 1.110 63 M CB -0.147 32.312 32.600 -0.236 0.000 1.328 63 M HN 0.679 nan 8.290 nan 0.000 0.405 64 E N 0.208 120.249 120.200 -0.264 0.000 2.113 64 E HA -0.241 4.111 4.350 0.004 0.000 0.210 64 E C 1.739 178.394 176.600 0.091 0.000 1.040 64 E CA 2.679 59.044 56.400 -0.059 0.000 0.847 64 E CB -0.118 29.607 29.700 0.041 0.000 0.755 64 E HN 0.622 nan 8.360 nan 0.000 0.459 65 T N -5.218 109.483 114.554 0.245 0.000 2.985 65 T HA 0.329 4.681 4.350 0.004 0.000 0.254 65 T C 1.505 176.277 174.700 0.120 0.000 1.021 65 T CA 0.485 62.694 62.100 0.181 0.000 0.957 65 T CB 0.443 69.428 68.868 0.195 0.000 1.047 65 T HN 0.390 nan 8.240 nan 0.000 0.511 66 G N 2.305 111.162 108.800 0.095 0.000 2.180 66 G HA2 -0.270 3.692 3.960 0.004 0.000 0.263 66 G HA3 -0.270 3.692 3.960 0.004 0.000 0.263 66 G C -0.054 174.870 174.900 0.040 0.000 0.989 66 G CA 0.092 45.218 45.100 0.043 0.000 0.692 66 G HN 0.623 nan 8.290 nan 0.000 0.526 67 N N 0.658 119.403 118.700 0.075 0.000 2.529 67 N HA 0.279 5.021 4.740 0.004 0.000 0.278 67 N C -0.070 175.357 175.510 -0.138 0.000 1.146 67 N CA 0.025 53.078 53.050 0.004 0.000 0.980 67 N CB 0.397 38.848 38.487 -0.059 0.000 1.124 67 N HN 0.383 nan 8.380 nan 0.000 0.458 68 H N 1.541 120.504 119.070 -0.178 0.000 2.467 68 H HA 0.306 4.864 4.556 0.004 0.000 0.331 68 H C -0.591 174.527 175.328 -0.351 0.000 1.120 68 H CA -0.016 55.956 56.048 -0.126 0.000 1.270 68 H CB 0.961 30.697 29.762 -0.044 0.000 1.466 68 H HN 0.475 nan 8.280 nan 0.000 0.504 69 Y N -0.503 119.950 120.300 0.255 0.000 2.634 69 Y HA 0.442 4.994 4.550 0.004 0.000 0.340 69 Y C -0.034 175.943 175.900 0.128 0.000 1.058 69 Y CA -1.145 57.096 58.100 0.235 0.000 1.081 69 Y CB 1.392 40.001 38.460 0.247 0.000 1.295 69 Y HN 0.663 nan 8.280 nan 0.000 0.487 70 A N 2.440 125.461 122.820 0.335 0.000 2.276 70 A HA 0.545 4.867 4.320 0.004 0.000 0.300 70 A C -0.548 177.113 177.584 0.128 0.000 1.235 70 A CA -0.494 51.651 52.037 0.179 0.000 0.867 70 A CB -0.069 19.048 19.000 0.195 0.000 1.137 70 A HN 0.774 nan 8.150 nan 0.000 0.527 71 M N 3.664 123.287 119.600 0.038 0.000 2.129 71 M HA 0.330 4.812 4.480 0.004 0.000 0.348 71 M C -0.301 175.996 176.300 -0.004 0.000 1.116 71 M CA -0.327 54.965 55.300 -0.014 0.000 1.022 71 M CB 0.717 33.252 32.600 -0.109 0.000 1.599 71 M HN 0.675 nan 8.290 nan 0.000 0.449 72 K N 6.095 126.498 120.400 0.005 0.000 2.227 72 K HA 0.510 4.832 4.320 0.004 0.000 0.280 72 K C -1.472 175.087 176.600 -0.069 0.000 1.041 72 K CA -0.366 55.910 56.287 -0.019 0.000 0.905 72 K CB 0.769 33.280 32.500 0.017 0.000 1.068 72 K HN 0.755 nan 8.250 nan 0.000 0.470 73 I N 6.603 127.103 120.570 -0.116 0.000 2.382 73 I HA 0.232 4.404 4.170 0.004 0.000 0.285 73 I C -0.540 175.428 176.117 -0.247 0.000 1.007 73 I CA -0.741 60.416 61.300 -0.238 0.000 1.142 73 I CB 1.240 39.150 38.000 -0.151 0.000 1.289 73 I HN 0.398 nan 8.210 nan 0.000 0.453 74 L N 5.077 126.095 121.223 -0.341 0.000 2.275 74 L HA 0.365 4.707 4.340 0.004 0.000 0.288 74 L C 0.060 176.724 176.870 -0.343 0.000 1.046 74 L CA -0.521 54.166 54.840 -0.255 0.000 0.805 74 L CB 1.393 43.305 42.059 -0.244 0.000 1.193 74 L HN 0.553 nan 8.230 nan 0.000 0.426 75 D N 3.537 123.817 120.400 -0.200 0.000 2.339 75 D HA 0.031 4.673 4.640 0.004 0.000 0.256 75 D C 0.894 177.066 176.300 -0.213 0.000 1.214 75 D CA 0.056 53.941 54.000 -0.191 0.000 0.877 75 D CB 1.207 41.953 40.800 -0.089 0.000 1.111 75 D HN 0.467 nan 8.370 nan 0.000 0.478 76 K N 2.608 122.819 120.400 -0.315 0.000 2.032 76 K HA -0.199 4.123 4.320 0.004 0.000 0.209 76 K C 1.923 178.497 176.600 -0.043 0.000 1.048 76 K CA 1.270 57.347 56.287 -0.349 0.000 0.927 76 K CB 0.156 32.421 32.500 -0.391 0.000 0.712 76 K HN 0.571 nan 8.250 nan 0.000 0.441 77 Q N 0.701 120.483 119.800 -0.030 0.000 2.050 77 Q HA -0.174 4.168 4.340 0.004 0.000 0.202 77 Q C 2.065 178.077 176.000 0.020 0.000 0.980 77 Q CA 1.491 57.303 55.803 0.015 0.000 0.840 77 Q CB -0.108 28.631 28.738 0.002 0.000 0.898 77 Q HN 0.276 nan 8.270 nan 0.000 0.424 78 K N 0.134 120.540 120.400 0.010 0.000 2.097 78 K HA -0.102 4.220 4.320 0.004 0.000 0.206 78 K C 2.145 178.767 176.600 0.038 0.000 1.049 78 K CA 1.076 57.388 56.287 0.042 0.000 0.933 78 K CB -0.091 32.452 32.500 0.071 0.000 0.717 78 K HN 0.003 nan 8.250 nan 0.000 0.442 79 V N 1.095 121.007 119.914 -0.003 0.000 2.287 79 V HA -0.254 3.868 4.120 0.004 0.000 0.248 79 V C 2.272 178.339 176.094 -0.044 0.000 1.053 79 V CA 1.599 63.836 62.300 -0.104 0.000 1.027 79 V CB -0.332 31.435 31.823 -0.093 0.000 0.646 79 V HN 0.091 nan 8.190 nan 0.000 0.447 80 V N -0.450 119.495 119.914 0.051 0.000 2.255 80 V HA -0.351 3.772 4.120 0.004 0.000 0.247 80 V C 2.415 178.501 176.094 -0.014 0.000 1.051 80 V CA 2.370 64.673 62.300 0.006 0.000 1.018 80 V CB -0.766 31.074 31.823 0.028 0.000 0.641 80 V HN 0.512 nan 8.190 nan 0.000 0.445 81 K N -0.325 120.078 120.400 0.005 0.000 2.059 81 K HA -0.161 4.161 4.320 0.004 0.000 0.212 81 K C 1.687 178.294 176.600 0.011 0.000 1.050 81 K CA 1.620 57.914 56.287 0.012 0.000 0.927 81 K CB -0.270 32.247 32.500 0.028 0.000 0.714 81 K HN 0.378 nan 8.250 nan 0.000 0.447 82 L N 0.918 122.147 121.223 0.010 0.000 2.629 82 L HA 0.079 4.422 4.340 0.004 0.000 0.230 82 L C -0.389 176.473 176.870 -0.014 0.000 1.151 82 L CA -0.185 54.672 54.840 0.028 0.000 0.924 82 L CB 0.086 42.202 42.059 0.096 0.000 1.137 82 L HN 0.122 nan 8.230 nan 0.000 0.457 83 K N 1.447 121.818 120.400 -0.047 0.000 3.419 83 K HA -0.203 4.119 4.320 0.004 0.000 0.272 83 K C 0.262 176.789 176.600 -0.121 0.000 0.973 83 K CA 0.472 56.715 56.287 -0.073 0.000 0.749 83 K CB -1.260 31.217 32.500 -0.038 0.000 1.403 83 K HN 0.432 nan 8.250 nan 0.000 0.456 84 Q N -0.836 118.851 119.800 -0.188 0.000 2.112 84 Q HA 0.258 4.600 4.340 0.004 0.000 0.222 84 Q C 1.672 177.538 176.000 -0.223 0.000 0.798 84 Q CA -0.127 55.518 55.803 -0.264 0.000 1.060 84 Q CB 0.400 28.799 28.738 -0.565 0.000 1.184 84 Q HN 0.422 nan 8.270 nan 0.000 0.475 85 I N 0.548 121.017 120.570 -0.169 0.000 2.127 85 I HA -0.296 3.876 4.170 0.004 0.000 0.241 85 I C 2.231 178.300 176.117 -0.079 0.000 1.075 85 I CA 1.455 62.685 61.300 -0.116 0.000 1.334 85 I CB 0.105 37.953 38.000 -0.253 0.000 1.040 85 I HN 0.130 nan 8.210 nan 0.000 0.405 86 E N 0.160 120.272 120.200 -0.147 0.000 2.106 86 E HA -0.206 4.146 4.350 0.004 0.000 0.192 86 E C 2.030 178.630 176.600 -0.001 0.000 0.984 86 E CA 1.519 57.863 56.400 -0.094 0.000 0.806 86 E CB -0.153 29.458 29.700 -0.149 0.000 0.750 86 E HN 0.565 nan 8.360 nan 0.000 0.458 87 H N -1.322 117.754 119.070 0.011 0.000 2.321 87 H HA -0.091 4.467 4.556 0.003 0.000 0.300 87 H C 2.165 177.509 175.328 0.027 0.000 1.087 87 H CA 1.770 57.825 56.048 0.012 0.000 1.319 87 H CB -0.114 29.615 29.762 -0.055 0.000 1.379 87 H HN 0.277 nan 8.280 nan 0.000 0.501 88 T N 0.142 114.763 114.554 0.113 0.000 2.746 88 T HA -0.139 4.213 4.350 0.004 0.000 0.267 88 T C 2.082 176.920 174.700 0.230 0.000 1.039 88 T CA 0.991 63.174 62.100 0.138 0.000 1.142 88 T CB -0.572 68.332 68.868 0.059 0.000 0.866 88 T HN 0.194 nan 8.240 nan 0.000 0.444 89 L N 1.300 122.655 121.223 0.220 0.000 2.042 89 L HA -0.090 4.253 4.340 0.004 0.000 0.210 89 L C 2.864 179.805 176.870 0.119 0.000 1.076 89 L CA 1.628 56.593 54.840 0.209 0.000 0.749 89 L CB -0.761 41.378 42.059 0.133 0.000 0.893 89 L HN 0.297 nan 8.230 nan 0.000 0.432 90 N N 0.043 118.830 118.700 0.145 0.000 2.216 90 N HA -0.218 4.525 4.740 0.004 0.000 0.183 90 N C 1.780 177.414 175.510 0.207 0.000 1.017 90 N CA 1.158 54.314 53.050 0.177 0.000 0.861 90 N CB 0.101 38.742 38.487 0.256 0.000 0.986 90 N HN 0.340 nan 8.380 nan 0.000 0.428 91 E N 0.511 120.840 120.200 0.214 0.000 2.051 91 E HA -0.231 4.121 4.350 0.004 0.000 0.192 91 E C 1.898 178.593 176.600 0.159 0.000 0.991 91 E CA 1.078 57.620 56.400 0.237 0.000 0.799 91 E CB -0.104 29.738 29.700 0.237 0.000 0.748 91 E HN 0.251 nan 8.360 nan 0.000 0.449 92 K N 0.531 121.002 120.400 0.118 0.000 2.026 92 K HA -0.220 4.102 4.320 0.004 0.000 0.208 92 K C 2.435 178.994 176.600 -0.068 0.000 1.048 92 K CA 1.457 57.746 56.287 0.003 0.000 0.929 92 K CB -0.135 32.288 32.500 -0.127 0.000 0.713 92 K HN 0.017 nan 8.250 nan 0.000 0.439 93 R N 0.560 120.999 120.500 -0.101 0.000 2.080 93 R HA -0.110 4.232 4.340 0.004 0.000 0.236 93 R C 2.397 178.683 176.300 -0.024 0.000 1.137 93 R CA 1.923 57.886 56.100 -0.228 0.000 0.943 93 R CB -0.312 29.686 30.300 -0.504 0.000 0.846 93 R HN 0.243 nan 8.270 nan 0.000 0.431 94 I N 0.586 121.281 120.570 0.207 0.000 2.163 94 I HA -0.330 3.842 4.170 0.004 0.000 0.243 94 I C 2.228 178.399 176.117 0.090 0.000 1.085 94 I CA 1.292 62.799 61.300 0.345 0.000 1.347 94 I CB -0.237 37.916 38.000 0.255 0.000 1.044 94 I HN 0.250 nan 8.210 nan 0.000 0.408 95 L N 0.379 121.583 121.223 -0.032 0.000 2.131 95 L HA -0.221 4.121 4.340 0.004 0.000 0.210 95 L C 2.514 179.383 176.870 -0.002 0.000 1.092 95 L CA 1.229 56.028 54.840 -0.068 0.000 0.759 95 L CB -0.336 41.718 42.059 -0.008 0.000 0.903 95 L HN 0.421 nan 8.230 nan 0.000 0.435 96 Q N -1.119 118.678 119.800 -0.005 0.000 2.425 96 Q HA 0.067 4.410 4.340 0.004 0.000 0.204 96 Q C 1.531 177.545 176.000 0.023 0.000 0.933 96 Q CA 1.006 56.802 55.803 -0.012 0.000 0.939 96 Q CB -0.057 28.644 28.738 -0.061 0.000 1.044 96 Q HN 0.260 nan 8.270 nan 0.000 0.513 97 A N 0.536 123.405 122.820 0.082 0.000 2.252 97 A HA 0.370 4.692 4.320 0.004 0.000 0.213 97 A C 0.727 178.511 177.584 0.332 0.000 1.188 97 A CA 0.238 52.343 52.037 0.113 0.000 0.863 97 A CB 0.197 19.184 19.000 -0.021 0.000 0.893 97 A HN 0.294 nan 8.150 nan 0.000 0.495 98 V N -1.471 118.639 119.914 0.327 0.000 2.716 98 V HA 0.719 4.841 4.120 0.004 0.000 0.304 98 V C -0.647 175.616 176.094 0.282 0.000 1.053 98 V CA -0.931 61.614 62.300 0.408 0.000 0.984 98 V CB 1.407 33.423 31.823 0.321 0.000 1.021 98 V HN 0.288 nan 8.190 nan 0.000 0.467 99 N N 1.740 120.626 118.700 0.310 0.000 2.572 99 N HA 0.639 5.381 4.740 0.004 0.000 0.287 99 N C -1.707 173.827 175.510 0.040 0.000 1.136 99 N CA -0.308 52.831 53.050 0.149 0.000 0.900 99 N CB 1.473 40.043 38.487 0.140 0.000 1.484 99 N HN 0.868 nan 8.380 nan 0.000 0.526 100 F N 3.917 123.721 119.950 -0.242 0.000 2.725 100 F HA 0.420 4.948 4.527 0.002 0.000 0.311 100 F C -2.024 173.577 175.800 -0.333 0.000 1.121 100 F CA -1.352 56.423 58.000 -0.374 0.000 0.978 100 F CB 1.824 40.440 39.000 -0.640 0.000 1.274 100 F HN 0.273 nan 8.300 nan 0.000 0.440 101 P HA 0.019 nan 4.420 nan 0.000 0.229 101 P C 0.534 177.379 177.300 -0.757 0.000 1.160 101 P CA 1.136 63.688 63.100 -0.913 0.000 0.777 101 P CB -0.037 30.845 31.700 -1.363 0.000 0.814 102 F N -0.830 119.139 119.950 0.033 0.000 2.639 102 F HA 0.290 4.820 4.527 0.006 0.000 0.300 102 F C 0.823 176.747 175.800 0.206 0.000 1.109 102 F CA -0.435 57.654 58.000 0.148 0.000 1.335 102 F CB -0.289 38.837 39.000 0.210 0.000 1.014 102 F HN -0.224 nan 8.300 nan 0.000 0.537 103 L N 0.552 121.954 121.223 0.298 0.000 2.356 103 L HA 0.431 4.774 4.340 0.004 0.000 0.277 103 L C -0.011 176.985 176.870 0.210 0.000 0.996 103 L CA -0.935 54.093 54.840 0.313 0.000 0.822 103 L CB 2.231 44.486 42.059 0.326 0.000 1.256 103 L HN -0.271 nan 8.230 nan 0.000 0.413 104 V N 3.996 124.051 119.914 0.236 0.000 2.999 104 V HA 0.022 4.144 4.120 0.004 0.000 0.307 104 V C 0.277 176.451 176.094 0.134 0.000 1.084 104 V CA 0.137 62.543 62.300 0.177 0.000 1.155 104 V CB 1.122 33.071 31.823 0.210 0.000 0.975 104 V HN 0.698 nan 8.190 nan 0.000 0.490 105 K N 4.797 125.260 120.400 0.104 0.000 2.183 105 K HA 0.442 4.764 4.320 0.004 0.000 0.274 105 K C -0.769 175.873 176.600 0.070 0.000 1.009 105 K CA -0.550 55.780 56.287 0.070 0.000 0.888 105 K CB 1.490 34.016 32.500 0.044 0.000 1.078 105 K HN 0.561 nan 8.250 nan 0.000 0.459 106 L N 3.941 125.187 121.223 0.038 0.000 2.283 106 L HA 0.085 4.427 4.340 0.004 0.000 0.287 106 L C 0.863 177.687 176.870 -0.077 0.000 1.073 106 L CA 0.545 55.391 54.840 0.011 0.000 0.822 106 L CB 0.447 42.512 42.059 0.010 0.000 1.186 106 L HN 0.668 nan 8.230 nan 0.000 0.436 107 E N 4.504 124.606 120.200 -0.165 0.000 2.102 107 E HA 0.122 4.474 4.350 0.004 0.000 0.190 107 E C -0.581 175.599 176.600 -0.700 0.000 0.971 107 E CA 0.915 57.012 56.400 -0.506 0.000 0.821 107 E CB 0.260 29.518 29.700 -0.738 0.000 0.777 107 E HN 0.525 nan 8.360 nan 0.000 0.460 108 F N -0.539 119.411 119.950 0.002 0.000 2.631 108 F HA 0.316 4.845 4.527 0.004 0.000 0.308 108 F C -0.133 175.742 175.800 0.126 0.000 1.097 108 F CA -1.164 56.891 58.000 0.092 0.000 0.952 108 F CB 1.787 40.904 39.000 0.196 0.000 1.307 108 F HN -0.300 nan 8.300 nan 0.000 0.450 109 S N 1.838 117.752 115.700 0.356 0.000 2.549 109 S HA 0.948 5.420 4.470 0.004 0.000 0.280 109 S C -1.273 173.591 174.600 0.439 0.000 1.109 109 S CA -0.531 57.819 58.200 0.250 0.000 0.905 109 S CB 2.233 65.414 63.200 -0.031 0.000 1.081 109 S HN 0.943 nan 8.310 nan 0.000 0.477 110 F N -0.821 119.314 119.950 0.309 0.000 3.052 110 F HA 0.872 5.400 4.527 0.003 0.000 0.323 110 F C -1.550 174.505 175.800 0.426 0.000 1.178 110 F CA -1.185 56.990 58.000 0.292 0.000 0.892 110 F CB 0.655 39.752 39.000 0.162 0.000 1.416 110 F HN 0.876 nan 8.300 nan 0.000 0.488 111 K N -0.427 120.221 120.400 0.413 0.000 2.555 111 K HA 0.730 5.052 4.320 0.004 0.000 0.279 111 K C -2.257 174.517 176.600 0.289 0.000 0.986 111 K CA -0.857 55.575 56.287 0.241 0.000 0.880 111 K CB 2.795 35.345 32.500 0.084 0.000 1.474 111 K HN 0.803 nan 8.250 nan 0.000 0.433 112 D N -0.991 119.530 120.400 0.202 0.000 2.781 112 D HA 0.186 4.828 4.640 0.004 0.000 0.295 112 D C 0.046 176.383 176.300 0.063 0.000 1.143 112 D CA -0.794 53.300 54.000 0.156 0.000 1.076 112 D CB 0.226 41.139 40.800 0.189 0.000 1.444 112 D HN 0.650 nan 8.370 nan 0.000 0.567 113 N N -0.838 117.897 118.700 0.057 0.000 2.096 113 N HA -0.195 4.547 4.740 0.004 0.000 0.195 113 N C 1.217 176.720 175.510 -0.012 0.000 1.017 113 N CA 1.865 54.932 53.050 0.028 0.000 0.870 113 N CB -0.067 38.441 38.487 0.035 0.000 1.024 113 N HN 0.258 nan 8.380 nan 0.000 0.434 114 S N -0.630 115.054 115.700 -0.025 0.000 2.468 114 S HA 0.151 4.623 4.470 0.004 0.000 0.226 114 S C 0.178 174.658 174.600 -0.202 0.000 1.051 114 S CA 0.105 58.257 58.200 -0.080 0.000 0.943 114 S CB 0.318 63.491 63.200 -0.044 0.000 0.810 114 S HN 0.251 nan 8.310 nan 0.000 0.509 115 N N 0.554 119.088 118.700 -0.277 0.000 2.262 115 N HA 0.545 5.288 4.740 0.004 0.000 0.295 115 N C -1.423 173.614 175.510 -0.788 0.000 1.161 115 N CA -0.441 52.253 53.050 -0.594 0.000 0.767 115 N CB 1.491 39.505 38.487 -0.787 0.000 1.499 115 N HN 0.050 nan 8.380 nan 0.000 0.476 116 L N 1.140 121.794 121.223 -0.949 0.000 2.322 116 L HA 0.567 4.909 4.340 0.004 0.000 0.279 116 L C -0.941 175.358 176.870 -0.952 0.000 1.036 116 L CA -0.778 53.473 54.840 -0.981 0.000 0.807 116 L CB 0.666 41.929 42.059 -1.327 0.000 1.226 116 L HN 0.405 nan 8.230 nan 0.000 0.433 117 Y N 2.012 122.055 120.300 -0.428 0.000 2.425 117 Y HA 0.654 5.206 4.550 0.003 0.000 0.344 117 Y C -0.187 175.596 175.900 -0.194 0.000 0.969 117 Y CA -0.698 57.129 58.100 -0.457 0.000 1.052 117 Y CB 2.241 40.057 38.460 -1.073 0.000 1.215 117 Y HN 0.415 nan 8.280 nan 0.000 0.451 118 M N 3.837 123.460 119.600 0.038 0.000 2.204 118 M HA 0.482 4.964 4.480 0.004 0.000 0.293 118 M C -1.558 174.785 176.300 0.071 0.000 0.994 118 M CA -0.873 54.484 55.300 0.095 0.000 0.925 118 M CB 1.977 34.657 32.600 0.134 0.000 1.577 118 M HN 0.315 nan 8.290 nan 0.000 0.439 119 V N 4.727 124.705 119.914 0.106 0.000 2.350 119 V HA 0.527 4.650 4.120 0.004 0.000 0.276 119 V C -0.115 176.032 176.094 0.089 0.000 1.028 119 V CA -0.268 62.087 62.300 0.091 0.000 0.860 119 V CB 1.055 32.973 31.823 0.158 0.000 0.990 119 V HN 0.908 nan 8.190 nan 0.000 0.453 120 M N 2.335 122.025 119.600 0.150 0.000 2.761 120 M HA 0.511 4.993 4.480 0.004 0.000 0.305 120 M C -0.060 176.454 176.300 0.358 0.000 1.235 120 M CA -0.662 54.755 55.300 0.195 0.000 0.850 120 M CB 2.003 34.709 32.600 0.177 0.000 1.744 120 M HN 0.597 nan 8.290 nan 0.000 0.480 121 E N 0.833 121.221 120.200 0.313 0.000 2.376 121 E HA -0.007 4.345 4.350 0.004 0.000 0.266 121 E C -1.483 175.294 176.600 0.295 0.000 1.009 121 E CA -0.163 56.428 56.400 0.317 0.000 0.902 121 E CB 0.620 30.431 29.700 0.186 0.000 0.972 121 E HN 0.433 nan 8.360 nan 0.000 0.439 122 Y N 4.640 125.029 120.300 0.148 0.000 2.465 122 Y HA 0.190 4.742 4.550 0.003 0.000 0.331 122 Y C -0.912 175.037 175.900 0.081 0.000 1.102 122 Y CA -0.506 57.657 58.100 0.104 0.000 1.358 122 Y CB 0.545 39.058 38.460 0.088 0.000 1.213 122 Y HN 0.209 nan 8.280 nan 0.000 0.525 123 V N 10.310 130.060 119.914 -0.273 0.000 2.293 123 V HA 0.238 4.361 4.120 0.004 0.000 0.275 123 V C -1.721 174.133 176.094 -0.402 0.000 1.021 123 V CA -1.200 60.940 62.300 -0.266 0.000 0.815 123 V CB 1.360 33.191 31.823 0.015 0.000 1.025 123 V HN 0.756 nan 8.190 nan 0.000 0.448 124 P HA 0.084 nan 4.420 nan 0.000 0.249 124 P C 1.245 178.515 177.300 -0.050 0.000 1.229 124 P CA 0.466 63.269 63.100 -0.495 0.000 0.788 124 P CB 0.637 31.813 31.700 -0.874 0.000 1.072 125 G N -0.107 108.648 108.800 -0.074 0.000 2.712 125 G HA2 0.326 4.289 3.960 0.004 0.000 0.212 125 G HA3 0.326 4.289 3.960 0.004 0.000 0.212 125 G C 0.824 175.768 174.900 0.072 0.000 1.142 125 G CA 0.472 45.579 45.100 0.012 0.000 0.789 125 G HN 0.598 nan 8.290 nan 0.000 0.535 126 G N -0.301 108.350 108.800 -0.248 0.000 2.756 126 G HA2 -0.150 3.812 3.960 0.004 0.000 0.678 126 G HA3 -0.150 3.812 3.960 0.004 0.000 0.678 126 G C -0.474 174.309 174.900 -0.195 0.000 1.349 126 G CA -0.541 44.144 45.100 -0.691 0.000 0.847 126 G HN 0.430 nan 8.290 nan 0.000 0.548 127 E N 0.039 120.122 120.200 -0.196 0.000 2.373 127 E HA 0.286 4.639 4.350 0.004 0.000 0.267 127 E C 1.746 178.416 176.600 0.117 0.000 1.032 127 E CA -0.018 56.403 56.400 0.036 0.000 0.889 127 E CB 1.001 30.759 29.700 0.096 0.000 0.984 127 E HN 0.567 nan 8.360 nan 0.000 0.425 128 M N 3.596 123.289 119.600 0.156 0.000 2.108 128 M HA -0.244 4.238 4.480 0.004 0.000 0.257 128 M C 1.755 178.159 176.300 0.174 0.000 1.071 128 M CA 1.702 57.111 55.300 0.181 0.000 1.093 128 M CB -0.153 32.473 32.600 0.043 0.000 1.345 128 M HN 0.729 nan 8.290 nan 0.000 0.403 129 F N 0.893 120.851 119.950 0.014 0.000 2.063 129 F HA -0.357 4.172 4.527 0.004 0.000 0.298 129 F C 2.262 178.026 175.800 -0.060 0.000 1.105 129 F CA 2.553 60.542 58.000 -0.018 0.000 1.215 129 F CB -0.610 38.384 39.000 -0.010 0.000 0.972 129 F HN 0.247 nan 8.300 nan 0.000 0.483 130 S N -0.472 115.244 115.700 0.027 0.000 2.348 130 S HA -0.253 4.220 4.470 0.004 0.000 0.221 130 S C 1.817 176.256 174.600 -0.268 0.000 1.033 130 S CA 1.396 59.502 58.200 -0.156 0.000 1.010 130 S CB -0.906 62.149 63.200 -0.242 0.000 0.891 130 S HN 0.529 nan 8.310 nan 0.000 0.442 131 H N 0.932 119.993 119.070 -0.015 0.000 2.319 131 H HA -0.061 4.497 4.556 0.004 0.000 0.297 131 H C 2.275 177.569 175.328 -0.056 0.000 1.097 131 H CA 1.591 57.625 56.048 -0.024 0.000 1.285 131 H CB -0.759 28.985 29.762 -0.031 0.000 1.368 131 H HN 0.279 nan 8.280 nan 0.000 0.495 132 L N 0.969 122.162 121.223 -0.049 0.000 2.156 132 L HA -0.047 4.295 4.340 0.004 0.000 0.208 132 L C 2.295 178.943 176.870 -0.370 0.000 1.095 132 L CA 1.240 55.855 54.840 -0.375 0.000 0.770 132 L CB -0.142 41.571 42.059 -0.577 0.000 0.914 132 L HN -0.076 nan 8.230 nan 0.000 0.439 133 R N -0.329 119.927 120.500 -0.408 0.000 2.148 133 R HA -0.063 4.279 4.340 0.004 0.000 0.223 133 R C 2.309 178.492 176.300 -0.194 0.000 1.088 133 R CA 1.064 56.955 56.100 -0.348 0.000 0.985 133 R CB -0.544 29.489 30.300 -0.445 0.000 0.880 133 R HN 0.453 nan 8.270 nan 0.000 0.451 134 R N 0.469 120.883 120.500 -0.143 0.000 2.062 134 R HA 0.057 4.399 4.340 0.004 0.000 0.226 134 R C 2.173 178.449 176.300 -0.040 0.000 1.125 134 R CA 0.936 56.998 56.100 -0.063 0.000 0.966 134 R CB -0.054 30.238 30.300 -0.015 0.000 0.861 134 R HN 0.072 nan 8.270 nan 0.000 0.433 135 I N -0.756 119.794 120.570 -0.033 0.000 2.406 135 I HA 0.023 4.195 4.170 0.004 0.000 0.249 135 I C 1.713 177.794 176.117 -0.060 0.000 1.122 135 I CA 1.216 62.508 61.300 -0.012 0.000 1.431 135 I CB 0.188 38.220 38.000 0.053 0.000 1.087 135 I HN 0.619 nan 8.210 nan 0.000 0.424 136 G N 1.077 109.797 108.800 -0.133 0.000 2.792 136 G HA2 -0.186 3.777 3.960 0.004 0.000 0.201 136 G HA3 -0.186 3.777 3.960 0.004 0.000 0.201 136 G C 0.361 175.133 174.900 -0.214 0.000 1.322 136 G CA -0.046 44.967 45.100 -0.145 0.000 0.910 136 G HN 0.416 nan 8.290 nan 0.000 0.535 137 R N -0.563 119.818 120.500 -0.199 0.000 2.764 137 R HA 0.784 5.126 4.340 0.004 0.000 0.270 137 R C -0.829 175.385 176.300 -0.145 0.000 1.014 137 R CA -1.005 54.933 56.100 -0.270 0.000 0.904 137 R CB 0.842 31.054 30.300 -0.147 0.000 1.236 137 R HN 0.158 nan 8.270 nan 0.000 0.466 141 P HA -0.142 nan 4.420 nan 0.000 0.216 141 P C 1.081 178.322 177.300 -0.099 0.000 1.153 141 P CA 1.218 64.219 63.100 -0.165 0.000 0.844 141 P CB -0.026 31.573 31.700 -0.169 0.000 0.787 142 H N -0.276 118.680 119.070 -0.190 0.000 2.319 142 H HA -0.150 4.408 4.556 0.004 0.000 0.299 142 H C 1.812 176.995 175.328 -0.243 0.000 1.092 142 H CA 1.249 57.109 56.048 -0.312 0.000 1.302 142 H CB -0.147 29.434 29.762 -0.301 0.000 1.373 142 H HN 0.008 nan 8.280 nan 0.000 0.497 143 A N 0.914 123.809 122.820 0.124 0.000 1.930 143 A HA -0.152 4.170 4.320 0.004 0.000 0.217 143 A C 2.386 180.168 177.584 0.329 0.000 1.175 143 A CA 1.327 53.530 52.037 0.275 0.000 0.627 143 A CB -0.549 18.632 19.000 0.301 0.000 0.815 143 A HN 0.466 nan 8.150 nan 0.000 0.443 144 R N -1.682 118.931 120.500 0.189 0.000 2.092 144 R HA -0.125 4.217 4.340 0.004 0.000 0.231 144 R C 1.917 178.274 176.300 0.095 0.000 1.119 144 R CA 1.586 57.674 56.100 -0.020 0.000 0.970 144 R CB -0.419 29.405 30.300 -0.794 0.000 0.864 144 R HN 0.482 nan 8.270 nan 0.000 0.440 145 F N 0.521 120.366 119.950 -0.175 0.000 2.126 145 F HA -0.251 4.278 4.527 0.004 0.000 0.299 145 F C 1.394 177.108 175.800 -0.143 0.000 1.096 145 F CA 1.471 59.317 58.000 -0.256 0.000 1.255 145 F CB -0.371 38.357 39.000 -0.454 0.000 0.997 145 F HN 0.011 nan 8.300 nan 0.000 0.479 146 Y N 0.327 120.596 120.300 -0.052 0.000 2.184 146 Y HA 0.015 4.567 4.550 0.003 0.000 0.290 146 Y C 2.695 178.540 175.900 -0.092 0.000 1.129 146 Y CA 0.617 58.624 58.100 -0.154 0.000 1.144 146 Y CB -1.662 36.812 38.460 0.022 0.000 0.995 146 Y HN 0.134 nan 8.280 nan 0.000 0.513 147 A N 0.353 123.344 122.820 0.286 0.000 1.903 147 A HA -0.239 4.083 4.320 0.004 0.000 0.219 147 A C 2.518 180.255 177.584 0.255 0.000 1.191 147 A CA 2.519 54.773 52.037 0.362 0.000 0.638 147 A CB -1.289 18.138 19.000 0.712 0.000 0.823 147 A HN 0.408 nan 8.150 nan 0.000 0.451 148 A N -0.994 121.922 122.820 0.160 0.000 1.930 148 A HA -0.190 4.132 4.320 0.004 0.000 0.217 148 A C 2.104 179.682 177.584 -0.010 0.000 1.175 148 A CA 1.607 53.629 52.037 -0.025 0.000 0.627 148 A CB -0.550 18.234 19.000 -0.361 0.000 0.815 148 A HN 0.683 nan 8.150 nan 0.000 0.443 149 Q N -0.675 118.965 119.800 -0.268 0.000 2.124 149 Q HA -0.105 4.237 4.340 0.004 0.000 0.202 149 Q C 1.853 177.664 176.000 -0.314 0.000 0.977 149 Q CA 1.168 56.637 55.803 -0.557 0.000 0.850 149 Q CB -0.222 27.948 28.738 -0.946 0.000 0.901 149 Q HN 0.577 nan 8.270 nan 0.000 0.429 150 I N -0.055 120.381 120.570 -0.224 0.000 2.439 150 I HA -0.155 4.018 4.170 0.004 0.000 0.251 150 I C 2.196 178.126 176.117 -0.311 0.000 1.139 150 I CA 0.852 61.939 61.300 -0.356 0.000 1.438 150 I CB -0.788 36.979 38.000 -0.388 0.000 1.085 150 I HN 0.049 nan 8.210 nan 0.000 0.427 151 V N 1.068 120.983 119.914 0.001 0.000 2.427 151 V HA -0.223 3.899 4.120 0.004 0.000 0.248 151 V C 2.522 178.725 176.094 0.182 0.000 1.051 151 V CA 1.402 63.813 62.300 0.185 0.000 1.048 151 V CB -0.399 31.551 31.823 0.212 0.000 0.666 151 V HN 0.306 nan 8.190 nan 0.000 0.456 152 L N -0.741 120.616 121.223 0.224 0.000 2.109 152 L HA -0.109 4.233 4.340 0.004 0.000 0.207 152 L C 2.607 179.632 176.870 0.258 0.000 1.086 152 L CA 1.617 56.660 54.840 0.339 0.000 0.760 152 L CB -1.003 41.417 42.059 0.602 0.000 0.910 152 L HN 0.303 nan 8.230 nan 0.000 0.437 153 T N -0.024 114.656 114.554 0.209 0.000 2.652 153 T HA -0.174 4.178 4.350 0.004 0.000 0.267 153 T C 1.730 176.441 174.700 0.018 0.000 1.039 153 T CA 1.433 63.539 62.100 0.009 0.000 1.153 153 T CB -0.295 68.621 68.868 0.080 0.000 0.863 153 T HN 0.049 nan 8.240 nan 0.000 0.428 154 F N 1.527 121.346 119.950 -0.218 0.000 2.126 154 F HA -0.037 4.492 4.527 0.003 0.000 0.299 154 F C 2.536 178.067 175.800 -0.450 0.000 1.096 154 F CA 0.669 58.341 58.000 -0.547 0.000 1.255 154 F CB -1.163 37.336 39.000 -0.835 0.000 0.997 154 F HN 0.309 nan 8.300 nan 0.000 0.479 155 E N -0.766 119.511 120.200 0.129 0.000 2.097 155 E HA -0.311 4.041 4.350 0.004 0.000 0.196 155 E C 2.278 178.922 176.600 0.073 0.000 1.000 155 E CA 1.532 58.028 56.400 0.160 0.000 0.804 155 E CB -0.478 29.326 29.700 0.173 0.000 0.740 155 E HN 0.440 nan 8.360 nan 0.000 0.454 156 Y N 1.029 121.239 120.300 -0.151 0.000 2.070 156 Y HA -0.219 4.332 4.550 0.002 0.000 0.279 156 Y C 2.026 177.807 175.900 -0.198 0.000 1.134 156 Y CA 1.945 59.895 58.100 -0.249 0.000 1.113 156 Y CB -0.509 37.473 38.460 -0.797 0.000 0.981 156 Y HN 0.007 nan 8.280 nan 0.000 0.487 157 L N -0.611 120.450 121.223 -0.270 0.000 2.042 157 L HA -0.292 4.050 4.340 0.004 0.000 0.210 157 L C 2.507 179.281 176.870 -0.161 0.000 1.076 157 L CA 1.571 56.248 54.840 -0.272 0.000 0.749 157 L CB -0.870 41.176 42.059 -0.022 0.000 0.893 157 L HN 0.326 nan 8.230 nan 0.000 0.432 158 H N -0.469 118.499 119.070 -0.171 0.000 2.421 158 H HA -0.113 4.444 4.556 0.003 0.000 0.298 158 H C 2.602 177.842 175.328 -0.147 0.000 1.087 158 H CA 1.360 57.326 56.048 -0.137 0.000 1.330 158 H CB -0.455 29.290 29.762 -0.028 0.000 1.388 158 H HN 0.426 nan 8.280 nan 0.000 0.526 159 S N 0.022 115.692 115.700 -0.050 0.000 2.428 159 S HA -0.063 4.409 4.470 0.004 0.000 0.230 159 S C 1.746 176.209 174.600 -0.228 0.000 1.014 159 S CA 0.519 58.653 58.200 -0.111 0.000 0.957 159 S CB -0.282 62.863 63.200 -0.093 0.000 0.784 159 S HN 0.089 nan 8.310 nan 0.000 0.499 160 L N 2.186 123.169 121.223 -0.401 0.000 2.610 160 L HA 0.218 4.561 4.340 0.004 0.000 0.232 160 L C 0.364 176.993 176.870 -0.401 0.000 1.149 160 L CA 0.506 55.007 54.840 -0.564 0.000 0.872 160 L CB -1.440 39.985 42.059 -1.058 0.000 0.992 160 L HN 0.275 nan 8.230 nan 0.000 0.447 161 D N -0.739 119.513 120.400 -0.246 0.000 2.983 161 D HA -0.239 4.404 4.640 0.004 0.000 0.225 161 D C 0.227 176.432 176.300 -0.160 0.000 1.174 161 D CA 0.609 54.502 54.000 -0.179 0.000 0.831 161 D CB -1.184 39.523 40.800 -0.154 0.000 1.104 161 D HN 0.272 nan 8.370 nan 0.000 0.421 162 L N 1.031 122.160 121.223 -0.157 0.000 2.305 162 L HA 0.400 4.742 4.340 0.004 0.000 0.281 162 L C 0.991 177.887 176.870 0.045 0.000 1.085 162 L CA -0.435 54.374 54.840 -0.051 0.000 0.813 162 L CB 1.083 43.121 42.059 -0.036 0.000 1.157 162 L HN -0.091 nan 8.230 nan 0.000 0.436 163 I N 1.900 122.488 120.570 0.029 0.000 2.359 163 I HA 0.118 4.291 4.170 0.004 0.000 0.294 163 I C 0.090 176.257 176.117 0.082 0.000 0.987 163 I CA -0.588 60.721 61.300 0.016 0.000 1.225 163 I CB 1.432 39.410 38.000 -0.037 0.000 1.366 163 I HN 0.620 nan 8.210 nan 0.000 0.466 164 Y N 6.331 126.580 120.300 -0.084 0.000 2.205 164 Y HA 0.074 4.626 4.550 0.003 0.000 0.292 164 Y C 1.570 177.472 175.900 0.004 0.000 1.119 164 Y CA 1.118 59.196 58.100 -0.038 0.000 1.117 164 Y CB 0.283 38.701 38.460 -0.070 0.000 1.037 164 Y HN 0.605 nan 8.280 nan 0.000 0.510 165 R N -0.956 119.465 120.500 -0.132 0.000 3.584 165 R HA -0.192 4.150 4.340 0.004 0.000 0.488 165 R C -0.472 175.741 176.300 -0.144 0.000 0.869 165 R CA 1.077 57.103 56.100 -0.123 0.000 1.325 165 R CB -2.018 28.223 30.300 -0.099 0.000 2.015 165 R HN 0.365 nan 8.270 nan 0.000 0.489 166 D N 0.517 120.756 120.400 -0.269 0.000 2.740 166 D HA 0.164 4.806 4.640 0.004 0.000 0.301 166 D C -0.884 175.483 176.300 0.111 0.000 1.408 166 D CA -0.344 53.575 54.000 -0.134 0.000 0.808 166 D CB 0.384 41.040 40.800 -0.240 0.000 1.128 166 D HN 0.025 nan 8.370 nan 0.000 0.465 167 L N 2.193 123.578 121.223 0.269 0.000 2.361 167 L HA 0.364 4.706 4.340 0.004 0.000 0.278 167 L C -0.254 176.535 176.870 -0.135 0.000 1.113 167 L CA 0.528 55.534 54.840 0.276 0.000 0.849 167 L CB -0.062 42.250 42.059 0.421 0.000 1.155 167 L HN 0.093 nan 8.230 nan 0.000 0.452 168 K N 3.647 123.926 120.400 -0.202 0.000 2.625 168 K HA 0.420 4.743 4.320 0.004 0.000 0.284 168 K C -2.789 173.734 176.600 -0.129 0.000 0.984 168 K CA -1.351 54.639 56.287 -0.495 0.000 0.865 168 K CB 0.921 33.062 32.500 -0.598 0.000 1.468 168 K HN 0.092 nan 8.250 nan 0.000 0.407 169 P HA -0.167 nan 4.420 nan 0.000 0.223 169 P C 0.361 177.751 177.300 0.149 0.000 1.144 169 P CA 1.287 64.459 63.100 0.120 0.000 0.783 169 P CB 0.209 32.039 31.700 0.217 0.000 0.771 170 E N -0.400 119.839 120.200 0.064 0.000 2.274 170 E HA -0.076 4.277 4.350 0.004 0.000 0.194 170 E C 1.081 177.689 176.600 0.013 0.000 0.996 170 E CA 0.739 57.115 56.400 -0.039 0.000 0.840 170 E CB -0.490 29.087 29.700 -0.204 0.000 0.772 170 E HN 0.208 nan 8.360 nan 0.000 0.491 171 N N -0.294 118.423 118.700 0.028 0.000 2.238 171 N HA 0.180 4.922 4.740 0.004 0.000 0.222 171 N C -0.991 174.560 175.510 0.069 0.000 1.133 171 N CA 0.099 53.186 53.050 0.061 0.000 0.854 171 N CB 0.608 39.145 38.487 0.083 0.000 1.041 171 N HN 0.043 nan 8.380 nan 0.000 0.510 172 L N 1.015 122.271 121.223 0.054 0.000 2.349 172 L HA 0.459 4.801 4.340 0.004 0.000 0.278 172 L C -0.830 176.072 176.870 0.054 0.000 0.996 172 L CA -0.704 54.154 54.840 0.031 0.000 0.825 172 L CB 1.848 43.888 42.059 -0.032 0.000 1.243 172 L HN -0.247 nan 8.230 nan 0.000 0.412 173 L N 3.877 125.148 121.223 0.080 0.000 2.334 173 L HA 0.549 4.891 4.340 0.004 0.000 0.270 173 L C 0.018 176.940 176.870 0.086 0.000 1.018 173 L CA -0.620 54.281 54.840 0.102 0.000 0.811 173 L CB 2.148 44.299 42.059 0.154 0.000 1.271 173 L HN 0.391 nan 8.230 nan 0.000 0.443 174 I N 1.671 122.299 120.570 0.097 0.000 2.339 174 I HA 0.184 4.357 4.170 0.004 0.000 0.290 174 I C 0.098 176.253 176.117 0.063 0.000 0.994 174 I CA -0.710 60.652 61.300 0.104 0.000 1.191 174 I CB 1.336 39.418 38.000 0.137 0.000 1.343 174 I HN 0.577 nan 8.210 nan 0.000 0.458 175 D N 4.786 125.234 120.400 0.080 0.000 2.447 175 D HA 0.045 4.687 4.640 0.004 0.000 0.265 175 D C 0.738 177.015 176.300 -0.039 0.000 1.250 175 D CA -0.295 53.707 54.000 0.004 0.000 1.046 175 D CB 0.708 41.526 40.800 0.031 0.000 1.095 175 D HN 0.507 nan 8.370 nan 0.000 0.555 176 Q N -1.342 118.394 119.800 -0.107 0.000 2.124 176 Q HA -0.176 4.167 4.340 0.004 0.000 0.202 176 Q C 1.926 177.903 176.000 -0.038 0.000 0.977 176 Q CA 1.288 57.007 55.803 -0.139 0.000 0.850 176 Q CB -0.001 28.642 28.738 -0.159 0.000 0.901 176 Q HN 0.509 nan 8.270 nan 0.000 0.429 177 Q N -1.335 118.489 119.800 0.041 0.000 2.488 177 Q HA -0.003 4.339 4.340 0.004 0.000 0.211 177 Q C 0.656 176.777 176.000 0.203 0.000 0.967 177 Q CA 0.525 56.408 55.803 0.134 0.000 0.926 177 Q CB 0.392 29.252 28.738 0.203 0.000 0.992 177 Q HN 0.613 nan 8.270 nan 0.000 0.506 178 G N 0.053 108.939 108.800 0.144 0.000 2.147 178 G HA2 -0.284 3.678 3.960 0.004 0.000 0.244 178 G HA3 -0.284 3.678 3.960 0.004 0.000 0.244 178 G C -0.404 174.680 174.900 0.306 0.000 1.005 178 G CA 0.019 45.203 45.100 0.142 0.000 0.713 178 G HN 0.260 nan 8.290 nan 0.000 0.515 179 Y N -0.822 119.624 120.300 0.244 0.000 2.458 179 Y HA 0.720 5.273 4.550 0.005 0.000 0.322 179 Y C 1.246 177.256 175.900 0.184 0.000 1.259 179 Y CA -1.092 57.162 58.100 0.258 0.000 1.302 179 Y CB 0.837 39.453 38.460 0.260 0.000 1.314 179 Y HN 0.118 nan 8.280 nan 0.000 0.509 180 I N 2.018 122.757 120.570 0.283 0.000 2.440 180 I HA 0.196 4.368 4.170 0.004 0.000 0.294 180 I C -0.596 175.672 176.117 0.251 0.000 0.995 180 I CA -0.490 60.898 61.300 0.147 0.000 1.306 180 I CB 0.738 38.709 38.000 -0.048 0.000 1.407 180 I HN 0.345 nan 8.210 nan 0.000 0.501 181 Q N 5.328 125.236 119.800 0.180 0.000 2.337 181 Q HA 0.475 4.817 4.340 0.004 0.000 0.270 181 Q C -1.093 175.007 176.000 0.166 0.000 1.043 181 Q CA -0.739 55.186 55.803 0.203 0.000 0.794 181 Q CB 2.783 31.624 28.738 0.172 0.000 1.281 181 Q HN 0.325 nan 8.270 nan 0.000 0.446 182 V N 2.768 122.799 119.914 0.195 0.000 2.394 182 V HA 0.555 4.677 4.120 0.004 0.000 0.282 182 V C 0.208 176.472 176.094 0.284 0.000 1.031 182 V CA -0.194 62.194 62.300 0.147 0.000 0.881 182 V CB 1.467 33.317 31.823 0.044 0.000 0.982 182 V HN 0.937 nan 8.190 nan 0.000 0.451 183 T N 0.335 115.030 114.554 0.235 0.000 2.916 183 T HA 0.723 5.076 4.350 0.004 0.000 0.292 183 T C -1.239 173.579 174.700 0.197 0.000 1.064 183 T CA -0.759 61.524 62.100 0.305 0.000 1.011 183 T CB 1.833 70.838 68.868 0.228 0.000 1.152 183 T HN 0.578 nan 8.240 nan 0.000 0.510 184 D N -0.333 120.215 120.400 0.248 0.000 4.147 184 D HA -0.098 4.544 4.640 0.004 0.000 0.239 184 D C -1.023 175.239 176.300 -0.062 0.000 1.075 184 D CA 0.283 54.344 54.000 0.103 0.000 1.089 184 D CB -1.668 39.150 40.800 0.029 0.000 0.799 184 D HN 0.560 nan 8.370 nan 0.000 0.371 185 F N 0.152 120.188 119.950 0.144 0.000 2.708 185 F HA 0.390 4.921 4.527 0.006 0.000 0.300 185 F C 2.160 177.963 175.800 0.006 0.000 1.118 185 F CA -0.030 58.048 58.000 0.131 0.000 1.307 185 F CB 0.657 39.795 39.000 0.230 0.000 0.986 185 F HN 0.443 nan 8.300 nan 0.000 0.522 186 G N 0.228 109.004 108.800 -0.040 0.000 2.469 186 G HA2 -0.289 3.673 3.960 0.004 0.000 0.219 186 G HA3 -0.289 3.673 3.960 0.004 0.000 0.219 186 G C 1.249 175.891 174.900 -0.431 0.000 1.150 186 G CA 1.162 46.102 45.100 -0.266 0.000 0.763 186 G HN 0.309 nan 8.290 nan 0.000 0.561 187 F N 1.154 120.998 119.950 -0.176 0.000 2.704 187 F HA 0.587 5.117 4.527 0.004 0.000 0.304 187 F C 1.651 177.374 175.800 -0.128 0.000 1.094 187 F CA -1.002 56.838 58.000 -0.266 0.000 1.275 187 F CB -0.142 38.693 39.000 -0.275 0.000 1.073 187 F HN 0.178 nan 8.300 nan 0.000 0.586 188 A N 1.391 124.267 122.820 0.092 0.000 2.483 188 A HA 0.325 4.648 4.320 0.004 0.000 0.238 188 A C 0.331 178.040 177.584 0.208 0.000 1.070 188 A CA 0.063 52.198 52.037 0.163 0.000 0.770 188 A CB 0.094 19.330 19.000 0.394 0.000 1.008 188 A HN 0.289 nan 8.150 nan 0.000 0.497 189 K N 1.137 121.635 120.400 0.163 0.000 2.535 189 K HA 0.411 4.734 4.320 0.004 0.000 0.250 189 K C -0.654 175.997 176.600 0.086 0.000 0.948 189 K CA -0.561 55.815 56.287 0.149 0.000 0.796 189 K CB 1.331 33.900 32.500 0.115 0.000 1.216 189 K HN 0.722 nan 8.250 nan 0.000 0.432 190 R N 3.898 124.450 120.500 0.087 0.000 2.296 190 R HA 0.278 4.620 4.340 0.004 0.000 0.327 190 R C -0.992 175.297 176.300 -0.020 0.000 1.137 190 R CA -0.398 55.690 56.100 -0.019 0.000 1.020 190 R CB 0.242 30.467 30.300 -0.126 0.000 1.110 190 R HN 0.399 nan 8.270 nan 0.000 0.499 191 V N 0.445 120.329 119.914 -0.050 0.000 2.925 191 V HA 0.527 4.650 4.120 0.004 0.000 0.311 191 V C -0.982 175.059 176.094 -0.088 0.000 1.104 191 V CA -1.195 61.071 62.300 -0.057 0.000 0.954 191 V CB 1.946 33.730 31.823 -0.065 0.000 1.022 191 V HN 0.604 nan 8.190 nan 0.000 0.427 192 K N 1.904 122.261 120.400 -0.072 0.000 2.265 192 K HA 0.724 5.047 4.320 0.004 0.000 0.267 192 K C 0.460 177.013 176.600 -0.077 0.000 0.994 192 K CA 0.629 56.870 56.287 -0.077 0.000 0.860 192 K CB 0.984 33.450 32.500 -0.057 0.000 1.099 192 K HN 1.706 nan 8.250 nan 0.000 0.448 193 G N 3.834 112.570 108.800 -0.107 0.000 2.637 193 G HA2 -0.148 3.814 3.960 0.004 0.000 0.211 193 G HA3 -0.148 3.814 3.960 0.004 0.000 0.211 193 G C -1.051 173.716 174.900 -0.221 0.000 1.213 193 G CA -0.770 44.257 45.100 -0.121 0.000 1.207 193 G HN 0.594 nan 8.290 nan 0.000 0.559 194 R N -0.476 119.825 120.500 -0.332 0.000 2.837 194 R HA 0.772 5.115 4.340 0.004 0.000 0.271 194 R C -1.045 174.705 176.300 -0.917 0.000 0.993 194 R CA -0.241 55.469 56.100 -0.649 0.000 0.931 194 R CB 2.202 32.043 30.300 -0.766 0.000 1.206 194 R HN 0.639 nan 8.270 nan 0.000 0.474 195 T N -0.051 113.800 114.554 -1.173 0.000 2.864 195 T HA 0.579 4.932 4.350 0.004 0.000 0.299 195 T C -1.414 172.529 174.700 -1.261 0.000 1.166 195 T CA -0.544 60.980 62.100 -0.960 0.000 1.007 195 T CB 0.996 69.554 68.868 -0.517 0.000 1.219 195 T HN 0.377 nan 8.240 nan 0.000 0.506 199 C N 1.965 121.157 119.300 -0.180 0.000 3.285 199 C HA 1.023 5.485 4.460 0.004 0.000 0.325 199 C C 0.256 175.005 174.990 -0.402 0.000 1.304 199 C CA 0.432 59.233 59.018 -0.362 0.000 1.319 199 C CB 1.174 28.621 27.740 -0.488 0.000 1.640 199 C HN 1.809 nan 8.230 nan 0.000 0.477 200 G N 1.400 109.888 108.800 -0.520 0.000 2.362 200 G HA2 0.422 4.384 3.960 0.004 0.000 0.517 200 G HA3 0.422 4.384 3.960 0.004 0.000 0.517 200 G C -0.832 173.996 174.900 -0.119 0.000 1.256 200 G CA -0.097 44.833 45.100 -0.284 0.000 1.027 200 G HN 1.552 nan 8.290 nan 0.000 0.491 201 T N 2.234 116.794 114.554 0.011 0.000 2.807 201 T HA 0.605 4.957 4.350 0.004 0.000 0.279 201 T C -1.469 173.355 174.700 0.207 0.000 0.993 201 T CA -0.688 61.479 62.100 0.111 0.000 0.970 201 T CB 2.389 71.330 68.868 0.122 0.000 0.950 201 T HN 0.282 nan 8.240 nan 0.000 0.441 202 P HA -0.128 nan 4.420 nan 0.000 0.215 202 P C 1.189 178.688 177.300 0.331 0.000 1.163 202 P CA 1.104 64.411 63.100 0.345 0.000 0.894 202 P CB 0.259 32.145 31.700 0.310 0.000 0.791 203 E N -2.533 117.875 120.200 0.346 0.000 2.265 203 E HA -0.153 4.199 4.350 0.004 0.000 0.196 203 E C 1.030 177.762 176.600 0.220 0.000 0.996 203 E CA 1.071 57.655 56.400 0.306 0.000 0.832 203 E CB -0.548 29.340 29.700 0.313 0.000 0.756 203 E HN 0.460 nan 8.360 nan 0.000 0.491 204 Y N -0.985 119.479 120.300 0.273 0.000 2.500 204 Y HA 0.275 4.827 4.550 0.004 0.000 0.246 204 Y C -0.004 176.048 175.900 0.253 0.000 1.146 204 Y CA -0.374 57.907 58.100 0.302 0.000 1.230 204 Y CB 0.598 39.194 38.460 0.227 0.000 1.214 204 Y HN -0.140 nan 8.280 nan 0.000 0.526 205 L N 1.072 122.414 121.223 0.199 0.000 2.360 205 L HA 0.388 4.730 4.340 0.004 0.000 0.276 205 L C 0.710 177.392 176.870 -0.314 0.000 1.121 205 L CA -0.706 54.085 54.840 -0.081 0.000 0.845 205 L CB 0.556 42.480 42.059 -0.224 0.000 1.143 205 L HN 0.079 nan 8.230 nan 0.000 0.452 206 A N 5.855 128.328 122.820 -0.579 0.000 2.445 206 A HA 0.284 4.606 4.320 0.004 0.000 0.242 206 A C -1.461 175.570 177.584 -0.922 0.000 1.075 206 A CA -1.026 50.280 52.037 -1.218 0.000 0.777 206 A CB -0.024 18.496 19.000 -0.800 0.000 1.013 206 A HN 0.613 nan 8.150 nan 0.000 0.493 207 P HA -0.228 nan 4.420 nan 0.000 0.216 207 P C 1.298 178.322 177.300 -0.460 0.000 1.153 207 P CA 1.771 64.474 63.100 -0.662 0.000 0.858 207 P CB -0.004 31.331 31.700 -0.608 0.000 0.789 208 E N 0.281 120.233 120.200 -0.415 0.000 2.204 208 E HA -0.156 4.196 4.350 0.004 0.000 0.195 208 E C 1.975 178.403 176.600 -0.286 0.000 0.990 208 E CA 1.158 57.399 56.400 -0.264 0.000 0.821 208 E CB -1.207 28.392 29.700 -0.168 0.000 0.750 208 E HN 0.301 nan 8.360 nan 0.000 0.477 209 I N 0.867 121.155 120.570 -0.470 0.000 2.252 209 I HA -0.206 3.966 4.170 0.004 0.000 0.245 209 I C 2.645 178.552 176.117 -0.349 0.000 1.102 209 I CA 0.991 61.989 61.300 -0.504 0.000 1.385 209 I CB -0.357 37.223 38.000 -0.699 0.000 1.064 209 I HN 0.001 nan 8.210 nan 0.000 0.414 210 I N 0.701 121.025 120.570 -0.410 0.000 2.394 210 I HA -0.227 3.945 4.170 0.004 0.000 0.251 210 I C 1.814 177.786 176.117 -0.242 0.000 1.136 210 I CA 1.305 62.357 61.300 -0.413 0.000 1.425 210 I CB -0.062 37.642 38.000 -0.494 0.000 1.079 210 I HN 0.188 nan 8.210 nan 0.000 0.425 211 L N 0.017 121.123 121.223 -0.195 0.000 2.685 211 L HA 0.174 4.516 4.340 0.004 0.000 0.233 211 L C 0.654 177.490 176.870 -0.057 0.000 1.173 211 L CA -0.126 54.646 54.840 -0.114 0.000 0.961 211 L CB -0.228 41.764 42.059 -0.112 0.000 1.217 211 L HN 0.110 nan 8.230 nan 0.000 0.478 212 S N -0.221 115.452 115.700 -0.046 0.000 3.614 212 S HA -0.241 4.231 4.470 0.004 0.000 0.360 212 S C 1.331 175.993 174.600 0.103 0.000 1.023 212 S CA 0.923 59.150 58.200 0.044 0.000 1.114 212 S CB -1.115 62.107 63.200 0.037 0.000 0.907 212 S HN 0.513 nan 8.310 nan 0.000 0.470 213 K N 0.828 121.276 120.400 0.080 0.000 2.186 213 K HA 0.287 4.609 4.320 0.004 0.000 0.202 213 K C 1.071 177.730 176.600 0.098 0.000 1.052 213 K CA 0.701 57.033 56.287 0.075 0.000 0.965 213 K CB 0.071 32.576 32.500 0.009 0.000 0.746 213 K HN 0.848 nan 8.250 nan 0.000 0.457 214 G N 1.217 110.029 108.800 0.020 0.000 3.081 214 G HA2 -0.203 3.759 3.960 0.004 0.000 0.603 214 G HA3 -0.203 3.759 3.960 0.004 0.000 0.603 214 G C -0.784 173.867 174.900 -0.416 0.000 1.106 214 G CA -0.128 44.669 45.100 -0.504 0.000 1.001 214 G HN 0.305 nan 8.290 nan 0.000 0.445 215 Y N 0.617 120.609 120.300 -0.513 0.000 2.698 215 Y HA 0.888 5.441 4.550 0.004 0.000 0.332 215 Y C -0.048 175.665 175.900 -0.311 0.000 1.119 215 Y CA -0.960 56.949 58.100 -0.319 0.000 1.109 215 Y CB 1.321 39.631 38.460 -0.249 0.000 1.308 215 Y HN 0.864 nan 8.280 nan 0.000 0.499 216 N N -1.232 117.487 118.700 0.031 0.000 3.418 216 N HA 0.187 4.929 4.740 0.004 0.000 0.316 216 N C -0.283 175.211 175.510 -0.027 0.000 1.601 216 N CA -0.725 52.279 53.050 -0.078 0.000 0.805 216 N CB 0.625 39.041 38.487 -0.119 0.000 1.873 216 N HN 0.754 nan 8.380 nan 0.000 0.615 217 K N -1.076 119.230 120.400 -0.157 0.000 2.360 217 K HA -0.017 4.305 4.320 0.004 0.000 0.201 217 K C 1.474 177.993 176.600 -0.135 0.000 1.046 217 K CA 1.337 57.432 56.287 -0.320 0.000 0.940 217 K CB -0.530 31.474 32.500 -0.826 0.000 0.748 217 K HN 0.494 nan 8.250 nan 0.000 0.465 218 A N 2.399 125.264 122.820 0.076 0.000 2.076 218 A HA -0.135 4.187 4.320 0.004 0.000 0.220 218 A C 2.473 180.199 177.584 0.235 0.000 1.160 218 A CA 1.701 53.909 52.037 0.286 0.000 0.653 218 A CB -0.854 18.286 19.000 0.233 0.000 0.801 218 A HN 0.318 nan 8.150 nan 0.000 0.455 219 V N -2.029 117.934 119.914 0.081 0.000 2.407 219 V HA -0.234 3.888 4.120 0.004 0.000 0.248 219 V C 1.726 177.887 176.094 0.111 0.000 1.055 219 V CA 2.419 64.749 62.300 0.049 0.000 1.049 219 V CB -0.840 30.909 31.823 -0.124 0.000 0.662 219 V HN 0.414 nan 8.190 nan 0.000 0.455 220 D N -0.295 120.054 120.400 -0.084 0.000 2.219 220 D HA -0.117 4.525 4.640 0.004 0.000 0.205 220 D C 1.787 178.094 176.300 0.010 0.000 0.970 220 D CA 1.691 55.532 54.000 -0.265 0.000 0.851 220 D CB -0.242 39.986 40.800 -0.953 0.000 0.943 220 D HN 0.768 nan 8.370 nan 0.000 0.488 221 W N 0.149 121.649 121.300 0.334 0.000 2.523 221 W HA 0.014 4.676 4.660 0.003 0.000 0.278 221 W C 2.326 179.046 176.519 0.336 0.000 1.236 221 W CA -0.586 56.986 57.345 0.379 0.000 1.306 221 W CB -0.473 29.178 29.460 0.320 0.000 1.101 221 W HN 0.012 nan 8.180 nan 0.000 0.577 222 W N 1.826 123.351 121.300 0.375 0.000 2.333 222 W HA -0.282 4.380 4.660 0.003 0.000 0.316 222 W C 2.038 178.710 176.519 0.255 0.000 1.215 222 W CA 2.749 60.244 57.345 0.249 0.000 1.278 222 W CB -0.972 28.574 29.460 0.143 0.000 1.154 222 W HN -0.078 nan 8.180 nan 0.000 0.486 223 A N 0.919 124.062 122.820 0.538 0.000 1.978 223 A HA -0.231 4.091 4.320 0.004 0.000 0.220 223 A C 2.008 179.853 177.584 0.436 0.000 1.170 223 A CA 1.887 54.236 52.037 0.521 0.000 0.636 223 A CB -1.146 18.170 19.000 0.526 0.000 0.810 223 A HN 0.396 nan 8.150 nan 0.000 0.448 224 L N -0.175 121.307 121.223 0.432 0.000 2.141 224 L HA 0.063 4.405 4.340 0.004 0.000 0.209 224 L C 2.248 179.253 176.870 0.226 0.000 1.094 224 L CA 2.084 57.142 54.840 0.362 0.000 0.763 224 L CB -0.823 41.520 42.059 0.475 0.000 0.908 224 L HN 0.251 nan 8.230 nan 0.000 0.437 225 G N -0.857 108.016 108.800 0.122 0.000 2.404 225 G HA2 -0.170 3.793 3.960 0.004 0.000 0.215 225 G HA3 -0.170 3.793 3.960 0.004 0.000 0.215 225 G C 1.468 176.317 174.900 -0.084 0.000 1.174 225 G CA 0.972 46.045 45.100 -0.045 0.000 0.780 225 G HN 0.302 nan 8.290 nan 0.000 0.537 226 V N 0.810 120.622 119.914 -0.170 0.000 2.392 226 V HA -0.158 3.965 4.120 0.004 0.000 0.249 226 V C 2.676 178.770 176.094 0.001 0.000 1.059 226 V CA 1.707 63.870 62.300 -0.229 0.000 1.051 226 V CB -0.484 31.069 31.823 -0.451 0.000 0.658 226 V HN 0.346 nan 8.190 nan 0.000 0.455 227 L N -0.444 120.928 121.223 0.248 0.000 2.072 227 L HA -0.022 4.321 4.340 0.004 0.000 0.205 227 L C 2.136 179.128 176.870 0.204 0.000 1.079 227 L CA 1.687 56.746 54.840 0.364 0.000 0.752 227 L CB -0.313 41.971 42.059 0.376 0.000 0.906 227 L HN 0.179 nan 8.230 nan 0.000 0.436 228 I N -1.611 119.038 120.570 0.131 0.000 2.202 228 I HA -0.310 3.862 4.170 0.004 0.000 0.242 228 I C 2.320 178.423 176.117 -0.023 0.000 1.091 228 I CA 1.425 62.738 61.300 0.022 0.000 1.368 228 I CB -0.413 37.516 38.000 -0.119 0.000 1.058 228 I HN 0.320 nan 8.210 nan 0.000 0.410 229 Y N 1.639 121.886 120.300 -0.089 0.000 2.128 229 Y HA -0.340 4.212 4.550 0.004 0.000 0.284 229 Y C 2.570 178.473 175.900 0.006 0.000 1.154 229 Y CA 2.265 60.372 58.100 0.011 0.000 1.149 229 Y CB -0.245 38.216 38.460 0.001 0.000 0.976 229 Y HN 0.221 nan 8.280 nan 0.000 0.505 230 E N -0.591 119.750 120.200 0.236 0.000 2.107 230 E HA -0.192 4.160 4.350 0.004 0.000 0.191 230 E C 2.190 178.767 176.600 -0.039 0.000 0.982 230 E CA 1.176 57.658 56.400 0.136 0.000 0.809 230 E CB -0.194 29.624 29.700 0.197 0.000 0.756 230 E HN 0.535 nan 8.360 nan 0.000 0.459 231 M N 0.159 119.747 119.600 -0.020 0.000 2.117 231 M HA -0.127 4.355 4.480 0.004 0.000 0.262 231 M C 2.371 178.570 176.300 -0.168 0.000 1.065 231 M CA 1.659 56.887 55.300 -0.120 0.000 1.114 231 M CB -0.090 32.586 32.600 0.128 0.000 1.361 231 M HN 0.257 nan 8.290 nan 0.000 0.408 232 A N -0.483 122.261 122.820 -0.126 0.000 2.021 232 A HA 0.183 4.505 4.320 0.004 0.000 0.216 232 A C 2.191 179.782 177.584 0.012 0.000 1.163 232 A CA 1.376 53.330 52.037 -0.138 0.000 0.676 232 A CB -0.512 18.186 19.000 -0.504 0.000 0.818 232 A HN 0.478 nan 8.150 nan 0.000 0.453 233 A N -2.054 120.705 122.820 -0.100 0.000 1.984 233 A HA 0.408 4.730 4.320 0.004 0.000 0.214 233 A C 2.000 179.298 177.584 -0.477 0.000 1.173 233 A CA 1.483 53.324 52.037 -0.328 0.000 0.673 233 A CB -0.563 17.888 19.000 -0.916 0.000 0.830 233 A HN 1.734 nan 8.150 nan 0.000 0.453 234 G N -2.588 105.984 108.800 -0.381 0.000 2.213 234 G HA2 -0.227 3.735 3.960 0.004 0.000 0.236 234 G HA3 -0.227 3.735 3.960 0.004 0.000 0.236 234 G C 0.111 174.928 174.900 -0.139 0.000 0.991 234 G CA 0.606 45.541 45.100 -0.274 0.000 0.629 234 G HN 1.533 nan 8.290 nan 0.000 0.517 235 Y N -1.459 118.842 120.300 0.002 0.000 2.597 235 Y HA 0.806 5.359 4.550 0.004 0.000 0.340 235 Y C -2.858 173.149 175.900 0.178 0.000 1.097 235 Y CA -2.966 55.145 58.100 0.019 0.000 1.037 235 Y CB 0.491 38.899 38.460 -0.087 0.000 1.305 235 Y HN 0.082 nan 8.280 nan 0.000 0.463 236 P HA 0.203 nan 4.420 nan 0.000 0.274 236 P C -2.286 175.124 177.300 0.183 0.000 1.246 236 P CA -1.645 61.593 63.100 0.229 0.000 0.795 236 P CB 1.193 32.991 31.700 0.164 0.000 1.006 237 P HA 0.063 nan 4.420 nan 0.000 0.227 237 P C -0.346 176.302 177.300 -1.087 0.000 1.161 237 P CA 1.072 63.442 63.100 -1.217 0.000 0.788 237 P CB 0.145 30.580 31.700 -2.107 0.000 0.822 238 F N 1.373 121.243 119.950 -0.133 0.000 2.460 238 F HA 0.467 4.996 4.527 0.003 0.000 0.341 238 F C 0.134 175.942 175.800 0.014 0.000 1.130 238 F CA -1.401 56.516 58.000 -0.139 0.000 0.962 238 F CB 0.839 39.799 39.000 -0.066 0.000 1.171 238 F HN -0.207 nan 8.300 nan 0.000 0.436 239 F N 0.549 120.563 119.950 0.107 0.000 2.650 239 F HA 1.033 5.562 4.527 0.004 0.000 0.320 239 F C -0.648 175.176 175.800 0.041 0.000 1.091 239 F CA -1.718 56.327 58.000 0.075 0.000 0.962 239 F CB 1.498 40.526 39.000 0.047 0.000 1.363 239 F HN 0.675 nan 8.300 nan 0.000 0.482 240 A N 0.687 123.658 122.820 0.251 0.000 2.490 240 A HA 0.440 4.762 4.320 0.004 0.000 0.292 240 A C -0.613 177.042 177.584 0.119 0.000 1.047 240 A CA -0.466 51.645 52.037 0.124 0.000 0.632 240 A CB 0.266 19.265 19.000 -0.002 0.000 1.323 240 A HN 0.672 nan 8.150 nan 0.000 0.448 241 D N 0.283 120.721 120.400 0.064 0.000 2.144 241 D HA -0.003 4.639 4.640 0.004 0.000 0.199 241 D C 0.850 177.159 176.300 0.014 0.000 0.984 241 D CA 2.293 56.318 54.000 0.040 0.000 0.834 241 D CB 0.103 40.915 40.800 0.019 0.000 0.955 241 D HN 0.640 nan 8.370 nan 0.000 0.465 242 Q N -1.738 118.050 119.800 -0.021 0.000 2.372 242 Q HA 0.406 4.748 4.340 0.004 0.000 0.273 242 Q C -2.536 173.372 176.000 -0.153 0.000 1.078 242 Q CA -1.844 53.919 55.803 -0.067 0.000 0.806 242 Q CB 2.540 31.237 28.738 -0.069 0.000 1.332 242 Q HN -0.280 nan 8.270 nan 0.000 0.435 243 P HA -0.277 nan 4.420 nan 0.000 0.219 243 P C 1.214 177.990 177.300 -0.873 0.000 1.161 243 P CA 1.479 64.270 63.100 -0.514 0.000 0.909 243 P CB 0.068 31.512 31.700 -0.425 0.000 0.793 244 I N -0.954 119.271 120.570 -0.574 0.000 2.151 244 I HA -0.353 3.819 4.170 0.004 0.000 0.243 244 I C 2.220 178.181 176.117 -0.261 0.000 1.080 244 I CA 1.824 62.879 61.300 -0.408 0.000 1.339 244 I CB -0.275 37.629 38.000 -0.159 0.000 1.039 244 I HN 0.012 nan 8.210 nan 0.000 0.409 245 Q N -0.025 119.663 119.800 -0.187 0.000 2.311 245 Q HA -0.094 4.248 4.340 0.004 0.000 0.203 245 Q C 2.172 178.122 176.000 -0.084 0.000 0.954 245 Q CA 1.115 56.857 55.803 -0.103 0.000 0.885 245 Q CB 0.048 28.743 28.738 -0.072 0.000 0.963 245 Q HN 0.585 nan 8.270 nan 0.000 0.471 246 I N -0.116 120.390 120.570 -0.106 0.000 2.179 246 I HA -0.289 3.884 4.170 0.004 0.000 0.242 246 I C 1.715 177.869 176.117 0.061 0.000 1.088 246 I CA 1.078 62.375 61.300 -0.006 0.000 1.357 246 I CB -0.328 37.690 38.000 0.030 0.000 1.051 246 I HN 0.178 nan 8.210 nan 0.000 0.409 247 Y N 1.288 121.544 120.300 -0.074 0.000 2.207 247 Y HA -0.238 4.315 4.550 0.004 0.000 0.287 247 Y C 2.528 178.336 175.900 -0.154 0.000 1.156 247 Y CA 0.820 58.844 58.100 -0.127 0.000 1.182 247 Y CB -1.254 37.147 38.460 -0.098 0.000 0.979 247 Y HN 0.321 nan 8.280 nan 0.000 0.521 248 E N 0.170 120.389 120.200 0.032 0.000 2.072 248 E HA -0.187 4.165 4.350 0.004 0.000 0.191 248 E C 2.068 178.619 176.600 -0.082 0.000 0.985 248 E CA 1.178 57.560 56.400 -0.030 0.000 0.801 248 E CB -0.118 29.563 29.700 -0.032 0.000 0.750 248 E HN 0.449 nan 8.360 nan 0.000 0.452 249 K N 0.520 120.865 120.400 -0.091 0.000 2.057 249 K HA -0.096 4.226 4.320 0.004 0.000 0.206 249 K C 2.104 178.479 176.600 -0.376 0.000 1.050 249 K CA 0.911 57.130 56.287 -0.112 0.000 0.935 249 K CB -0.062 32.445 32.500 0.012 0.000 0.715 249 K HN 0.082 nan 8.250 nan 0.000 0.439 250 I N 0.891 121.136 120.570 -0.541 0.000 2.127 250 I HA -0.286 3.886 4.170 0.004 0.000 0.241 250 I C 2.267 178.098 176.117 -0.477 0.000 1.075 250 I CA 1.349 62.147 61.300 -0.837 0.000 1.334 250 I CB -0.423 37.256 38.000 -0.535 0.000 1.040 250 I HN 0.044 nan 8.210 nan 0.000 0.405 251 V N -1.610 118.122 119.914 -0.304 0.000 2.667 251 V HA -0.163 3.959 4.120 0.004 0.000 0.252 251 V C 2.528 178.540 176.094 -0.136 0.000 1.065 251 V CA 1.686 63.854 62.300 -0.220 0.000 1.083 251 V CB -1.006 30.716 31.823 -0.168 0.000 0.692 251 V HN 0.537 nan 8.190 nan 0.000 0.468 252 S N 1.509 117.138 115.700 -0.119 0.000 2.382 252 S HA 0.085 4.558 4.470 0.004 0.000 0.228 252 S C 1.799 176.390 174.600 -0.015 0.000 1.027 252 S CA 1.110 59.276 58.200 -0.057 0.000 0.991 252 S CB -1.218 61.955 63.200 -0.046 0.000 0.823 252 S HN 2.146 nan 8.310 nan 0.000 0.469 253 G N 1.497 110.298 108.800 0.002 0.000 2.351 253 G HA2 -0.227 3.736 3.960 0.004 0.000 0.297 253 G HA3 -0.227 3.736 3.960 0.004 0.000 0.297 253 G C -0.285 174.684 174.900 0.115 0.000 1.054 253 G CA 0.271 45.447 45.100 0.127 0.000 1.123 253 G HN 0.601 nan 8.290 nan 0.000 0.512 254 K N 0.535 121.018 120.400 0.139 0.000 2.540 254 K HA 0.412 4.734 4.320 0.004 0.000 0.218 254 K C 0.277 176.876 176.600 -0.001 0.000 1.017 254 K CA -0.657 55.657 56.287 0.045 0.000 1.029 254 K CB 1.724 34.228 32.500 0.008 0.000 1.348 254 K HN 0.174 nan 8.250 nan 0.000 0.508 255 V N 2.779 122.610 119.914 -0.138 0.000 2.498 255 V HA 0.325 4.447 4.120 0.004 0.000 0.279 255 V C 0.453 176.203 176.094 -0.573 0.000 1.048 255 V CA -0.621 61.398 62.300 -0.469 0.000 0.967 255 V CB 0.932 32.372 31.823 -0.638 0.000 0.988 255 V HN 0.548 nan 8.190 nan 0.000 0.473 256 R N 3.140 123.314 120.500 -0.542 0.000 2.460 256 R HA 0.626 4.968 4.340 0.004 0.000 0.303 256 R C -1.411 174.561 176.300 -0.546 0.000 0.968 256 R CA -0.409 55.418 56.100 -0.455 0.000 0.889 256 R CB 1.537 31.708 30.300 -0.216 0.000 1.123 256 R HN 0.565 nan 8.270 nan 0.000 0.455 257 F N 2.661 122.544 119.950 -0.111 0.000 2.443 257 F HA 0.403 4.933 4.527 0.004 0.000 0.335 257 F C -1.571 173.948 175.800 -0.467 0.000 1.104 257 F CA -2.791 54.989 58.000 -0.367 0.000 1.013 257 F CB 0.679 39.482 39.000 -0.327 0.000 1.136 257 F HN 0.305 nan 8.300 nan 0.000 0.470 258 P HA 0.064 nan 4.420 nan 0.000 0.270 258 P C 0.555 177.696 177.300 -0.264 0.000 1.227 258 P CA -0.066 62.822 63.100 -0.354 0.000 0.788 258 P CB 0.528 31.982 31.700 -0.409 0.000 0.926 259 S N -0.185 115.492 115.700 -0.039 0.000 2.453 259 S HA -0.176 4.296 4.470 0.004 0.000 0.231 259 S C 1.532 176.176 174.600 0.073 0.000 1.005 259 S CA 1.082 59.297 58.200 0.025 0.000 0.949 259 S CB -1.355 61.881 63.200 0.060 0.000 0.774 259 S HN 0.730 nan 8.310 nan 0.000 0.510 260 H N -0.780 118.327 119.070 0.062 0.000 2.547 260 H HA 0.317 4.875 4.556 0.004 0.000 0.272 260 H C -0.087 175.361 175.328 0.199 0.000 0.989 260 H CA -0.243 55.869 56.048 0.107 0.000 1.214 260 H CB -0.483 29.335 29.762 0.092 0.000 1.389 260 H HN 0.237 nan 8.280 nan 0.000 0.577 261 F N 3.150 122.831 119.950 -0.448 0.000 2.538 261 F HA 0.082 4.612 4.527 0.004 0.000 0.371 261 F C 1.031 176.718 175.800 -0.189 0.000 1.087 261 F CA -0.830 56.950 58.000 -0.366 0.000 1.250 261 F CB 0.429 39.173 39.000 -0.427 0.000 1.110 261 F HN 0.297 nan 8.300 nan 0.000 0.570 262 S N 1.220 116.904 115.700 -0.026 0.000 2.584 262 S HA 0.105 4.577 4.470 0.004 0.000 0.270 262 S C 1.172 175.749 174.600 -0.039 0.000 1.346 262 S CA -0.159 58.039 58.200 -0.002 0.000 1.018 262 S CB 0.898 64.121 63.200 0.039 0.000 0.899 262 S HN 0.660 nan 8.310 nan 0.000 0.542 263 S N 0.306 115.996 115.700 -0.016 0.000 2.428 263 S HA -0.095 4.378 4.470 0.004 0.000 0.230 263 S C 1.026 175.604 174.600 -0.036 0.000 1.014 263 S CA 0.808 58.984 58.200 -0.039 0.000 0.957 263 S CB -0.564 62.630 63.200 -0.010 0.000 0.784 263 S HN 0.758 nan 8.310 nan 0.000 0.499 264 D N 1.403 121.821 120.400 0.031 0.000 2.144 264 D HA 0.018 4.660 4.640 0.004 0.000 0.200 264 D C 1.816 178.137 176.300 0.035 0.000 0.978 264 D CA 0.647 54.730 54.000 0.137 0.000 0.833 264 D CB -0.316 40.627 40.800 0.239 0.000 0.961 264 D HN 0.376 nan 8.370 nan 0.000 0.470 265 L N 1.341 122.438 121.223 -0.210 0.000 2.072 265 L HA -0.086 4.256 4.340 0.004 0.000 0.205 265 L C 1.905 178.400 176.870 -0.625 0.000 1.079 265 L CA 1.684 56.069 54.840 -0.758 0.000 0.752 265 L CB -0.284 41.225 42.059 -0.916 0.000 0.906 265 L HN -0.190 nan 8.230 nan 0.000 0.436 266 K N -0.401 119.699 120.400 -0.500 0.000 2.032 266 K HA -0.248 4.074 4.320 0.004 0.000 0.209 266 K C 1.896 178.209 176.600 -0.477 0.000 1.048 266 K CA 1.864 57.723 56.287 -0.713 0.000 0.927 266 K CB -0.400 31.738 32.500 -0.602 0.000 0.712 266 K HN 0.422 nan 8.250 nan 0.000 0.441 267 D N 0.926 121.175 120.400 -0.251 0.000 2.123 267 D HA -0.162 4.480 4.640 0.004 0.000 0.196 267 D C 1.789 177.959 176.300 -0.216 0.000 0.992 267 D CA 0.780 54.711 54.000 -0.114 0.000 0.833 267 D CB 0.069 40.916 40.800 0.079 0.000 0.954 267 D HN 0.045 nan 8.370 nan 0.000 0.455 268 L N 0.059 121.039 121.223 -0.406 0.000 2.027 268 L HA -0.090 4.252 4.340 0.004 0.000 0.206 268 L C 2.289 178.911 176.870 -0.412 0.000 1.074 268 L CA 0.995 55.456 54.840 -0.631 0.000 0.745 268 L CB -0.343 41.223 42.059 -0.822 0.000 0.898 268 L HN 0.239 nan 8.230 nan 0.000 0.433 269 L N -0.435 120.555 121.223 -0.389 0.000 2.083 269 L HA -0.241 4.101 4.340 0.004 0.000 0.209 269 L C 2.705 179.509 176.870 -0.109 0.000 1.083 269 L CA 1.042 55.751 54.840 -0.218 0.000 0.752 269 L CB -0.381 41.596 42.059 -0.136 0.000 0.899 269 L HN 0.267 nan 8.230 nan 0.000 0.433 270 R N 0.283 120.704 120.500 -0.131 0.000 2.120 270 R HA -0.134 4.208 4.340 0.004 0.000 0.234 270 R C 1.698 177.906 176.300 -0.154 0.000 1.123 270 R CA 1.517 57.592 56.100 -0.041 0.000 0.975 270 R CB -0.062 30.210 30.300 -0.047 0.000 0.866 270 R HN 0.387 nan 8.270 nan 0.000 0.446 271 N N -1.135 117.361 118.700 -0.340 0.000 2.422 271 N HA 0.067 4.809 4.740 0.004 0.000 0.181 271 N C 0.899 176.264 175.510 -0.243 0.000 1.080 271 N CA 0.383 53.118 53.050 -0.526 0.000 0.893 271 N CB 0.359 37.937 38.487 -1.515 0.000 0.973 271 N HN 0.146 nan 8.380 nan 0.000 0.456 272 L N -0.329 120.815 121.223 -0.132 0.000 2.286 272 L HA 0.180 4.522 4.340 0.004 0.000 0.203 272 L C 0.602 177.430 176.870 -0.070 0.000 1.068 272 L CA 0.461 55.306 54.840 0.010 0.000 0.811 272 L CB 0.039 42.109 42.059 0.018 0.000 0.989 272 L HN 0.101 nan 8.230 nan 0.000 0.467 273 L N 1.242 122.317 121.223 -0.246 0.000 2.955 273 L HA 0.126 4.468 4.340 0.004 0.000 0.238 273 L C 0.039 176.922 176.870 0.021 0.000 1.359 273 L CA -0.240 54.278 54.840 -0.535 0.000 1.214 273 L CB -0.448 41.283 42.059 -0.545 0.000 1.600 273 L HN 0.174 nan 8.230 nan 0.000 0.442 274 Q N -0.095 119.836 119.800 0.219 0.000 2.303 274 Q HA 0.181 4.523 4.340 0.004 0.000 0.257 274 Q C 0.648 176.877 176.000 0.381 0.000 0.941 274 Q CA -0.078 55.870 55.803 0.241 0.000 0.931 274 Q CB 1.817 30.637 28.738 0.137 0.000 1.215 274 Q HN 0.162 nan 8.270 nan 0.000 0.437 275 V N 2.723 122.813 119.914 0.293 0.000 2.287 275 V HA -0.176 3.947 4.120 0.004 0.000 0.248 275 V C 0.606 176.748 176.094 0.080 0.000 1.053 275 V CA 1.905 64.304 62.300 0.165 0.000 1.027 275 V CB -0.508 31.358 31.823 0.071 0.000 0.646 275 V HN 0.840 nan 8.190 nan 0.000 0.447 276 D N -0.115 120.337 120.400 0.087 0.000 2.358 276 D HA 0.096 4.738 4.640 0.004 0.000 0.258 276 D C 1.187 177.540 176.300 0.088 0.000 1.223 276 D CA 0.282 54.320 54.000 0.062 0.000 0.886 276 D CB 0.689 41.523 40.800 0.057 0.000 1.120 276 D HN 0.125 nan 8.370 nan 0.000 0.482 277 L N 2.687 123.949 121.223 0.064 0.000 2.034 277 L HA -0.281 4.061 4.340 0.004 0.000 0.217 277 L C 2.260 179.184 176.870 0.089 0.000 1.077 277 L CA 1.959 56.847 54.840 0.080 0.000 0.769 277 L CB -0.966 41.120 42.059 0.044 0.000 0.890 277 L HN 0.586 nan 8.230 nan 0.000 0.435 278 T N -4.016 110.579 114.554 0.069 0.000 3.169 278 T HA 0.027 4.379 4.350 0.004 0.000 0.250 278 T C 1.153 175.901 174.700 0.080 0.000 1.111 278 T CA 0.154 62.293 62.100 0.065 0.000 1.010 278 T CB 0.030 68.925 68.868 0.044 0.000 0.984 278 T HN 0.326 nan 8.240 nan 0.000 0.537 279 K N 0.372 120.832 120.400 0.100 0.000 2.501 279 K HA 0.242 4.564 4.320 0.004 0.000 0.204 279 K C 0.436 177.138 176.600 0.170 0.000 1.067 279 K CA -0.457 55.905 56.287 0.124 0.000 1.060 279 K CB 1.040 33.598 32.500 0.097 0.000 0.873 279 K HN 0.228 nan 8.250 nan 0.000 0.540 280 R N 1.399 122.007 120.500 0.180 0.000 2.401 280 R HA 0.104 4.446 4.340 0.004 0.000 0.299 280 R C -0.563 175.916 176.300 0.298 0.000 1.064 280 R CA -0.355 55.882 56.100 0.227 0.000 1.000 280 R CB 0.274 30.727 30.300 0.256 0.000 0.973 280 R HN -0.225 nan 8.270 nan 0.000 0.438 281 F N 2.749 122.714 119.950 0.024 0.000 2.607 281 F HA 0.132 4.661 4.527 0.004 0.000 0.374 281 F C 1.679 177.343 175.800 -0.227 0.000 1.104 281 F CA 1.327 59.284 58.000 -0.070 0.000 1.296 281 F CB 0.959 39.930 39.000 -0.048 0.000 1.085 281 F HN 0.890 nan 8.300 nan 0.000 0.584 282 G N 3.053 111.651 108.800 -0.337 0.000 2.213 282 G HA2 -0.353 3.609 3.960 0.004 0.000 0.236 282 G HA3 -0.353 3.609 3.960 0.004 0.000 0.236 282 G C 0.900 175.642 174.900 -0.263 0.000 0.991 282 G CA 0.404 45.022 45.100 -0.803 0.000 0.629 282 G HN 0.647 nan 8.290 nan 0.000 0.517 283 N N -0.366 118.308 118.700 -0.043 0.000 2.171 283 N HA 0.386 5.128 4.740 0.004 0.000 0.212 283 N C 1.061 176.585 175.510 0.022 0.000 1.184 283 N CA -0.098 52.985 53.050 0.055 0.000 0.888 283 N CB 0.153 38.717 38.487 0.128 0.000 1.038 283 N HN 0.489 nan 8.380 nan 0.000 0.517 284 L N 0.734 121.948 121.223 -0.016 0.000 2.600 284 L HA 0.228 4.571 4.340 0.004 0.000 0.221 284 L C 1.898 178.741 176.870 -0.045 0.000 1.197 284 L CA -0.395 54.434 54.840 -0.017 0.000 0.838 284 L CB 0.411 42.458 42.059 -0.020 0.000 1.474 284 L HN 0.121 nan 8.230 nan 0.000 0.514 285 K N -0.558 119.818 120.400 -0.040 0.000 2.057 285 K HA -0.085 4.237 4.320 0.004 0.000 0.206 285 K C 1.082 177.645 176.600 -0.062 0.000 1.050 285 K CA 1.493 57.756 56.287 -0.039 0.000 0.935 285 K CB -0.217 32.267 32.500 -0.025 0.000 0.715 285 K HN 0.412 nan 8.250 nan 0.000 0.439 286 N N 1.477 120.122 118.700 -0.092 0.000 2.571 286 N HA 0.012 4.755 4.740 0.004 0.000 0.189 286 N C 0.961 176.384 175.510 -0.145 0.000 1.154 286 N CA 0.976 53.957 53.050 -0.115 0.000 0.907 286 N CB 0.018 38.421 38.487 -0.140 0.000 0.977 286 N HN 0.546 nan 8.380 nan 0.000 0.449 287 G N 0.965 109.681 108.800 -0.140 0.000 2.602 287 G HA2 -0.389 3.574 3.960 0.004 0.000 0.306 287 G HA3 -0.389 3.574 3.960 0.004 0.000 0.306 287 G C 1.038 175.777 174.900 -0.267 0.000 1.301 287 G CA 0.458 45.469 45.100 -0.149 0.000 0.974 287 G HN 0.249 nan 8.290 nan 0.000 0.547 288 V N 1.232 121.010 119.914 -0.227 0.000 2.688 288 V HA -0.178 3.945 4.120 0.004 0.000 0.256 288 V C 2.446 178.337 176.094 -0.339 0.000 1.084 288 V CA 3.118 65.213 62.300 -0.341 0.000 1.103 288 V CB -0.964 30.792 31.823 -0.112 0.000 0.688 288 V HN 0.656 nan 8.190 nan 0.000 0.480 289 N N 0.117 118.655 118.700 -0.269 0.000 2.272 289 N HA -0.171 4.571 4.740 0.004 0.000 0.185 289 N C 1.439 176.794 175.510 -0.258 0.000 1.014 289 N CA 1.507 54.406 53.050 -0.252 0.000 0.870 289 N CB -0.199 38.178 38.487 -0.183 0.000 0.975 289 N HN 0.531 nan 8.380 nan 0.000 0.433 290 D N 0.619 120.803 120.400 -0.359 0.000 2.144 290 D HA -0.093 4.549 4.640 0.004 0.000 0.199 290 D C 1.831 177.918 176.300 -0.355 0.000 0.984 290 D CA 0.840 54.527 54.000 -0.522 0.000 0.834 290 D CB -0.052 40.157 40.800 -0.986 0.000 0.955 290 D HN 0.353 nan 8.370 nan 0.000 0.465 291 I N 0.886 121.305 120.570 -0.252 0.000 2.286 291 I HA -0.185 3.987 4.170 0.004 0.000 0.245 291 I C 2.309 178.540 176.117 0.190 0.000 1.104 291 I CA 0.871 62.211 61.300 0.065 0.000 1.397 291 I CB -0.010 37.980 38.000 -0.016 0.000 1.072 291 I HN -0.114 nan 8.210 nan 0.000 0.417 292 K N 0.613 120.939 120.400 -0.123 0.000 2.097 292 K HA -0.066 4.257 4.320 0.004 0.000 0.205 292 K C 1.358 178.084 176.600 0.211 0.000 1.050 292 K CA 1.056 57.233 56.287 -0.183 0.000 0.938 292 K CB -0.349 31.622 32.500 -0.882 0.000 0.718 292 K HN 0.310 nan 8.250 nan 0.000 0.442 293 N N 0.719 119.483 118.700 0.106 0.000 2.461 293 N HA -0.087 4.655 4.740 0.004 0.000 0.188 293 N C 0.390 176.034 175.510 0.224 0.000 1.134 293 N CA 0.305 53.444 53.050 0.148 0.000 0.878 293 N CB -0.264 38.244 38.487 0.034 0.000 0.972 293 N HN 0.264 nan 8.380 nan 0.000 0.456 294 H N 1.963 121.202 119.070 0.282 0.000 2.928 294 H HA 0.025 4.583 4.556 0.004 0.000 0.338 294 H C 0.842 176.363 175.328 0.322 0.000 1.047 294 H CA 0.750 56.999 56.048 0.334 0.000 1.435 294 H CB 0.974 31.012 29.762 0.460 0.000 1.428 294 H HN -0.043 nan 8.280 nan 0.000 0.590 295 K N 3.206 123.501 120.400 -0.175 0.000 2.173 295 K HA -0.243 4.079 4.320 0.004 0.000 0.207 295 K C 1.866 178.593 176.600 0.212 0.000 1.046 295 K CA 1.869 58.155 56.287 -0.001 0.000 0.929 295 K CB -0.140 32.285 32.500 -0.125 0.000 0.720 295 K HN 0.627 nan 8.250 nan 0.000 0.453 296 W N 0.196 121.681 121.300 0.307 0.000 2.374 296 W HA -0.134 4.528 4.660 0.003 0.000 0.288 296 W C 0.665 177.097 176.519 -0.146 0.000 1.218 296 W CA 1.177 58.526 57.345 0.005 0.000 1.245 296 W CB -0.021 29.325 29.460 -0.190 0.000 1.126 296 W HN -0.074 nan 8.180 nan 0.000 0.545 297 F N 0.061 120.146 119.950 0.225 0.000 2.713 297 F HA 0.326 4.856 4.527 0.005 0.000 0.294 297 F C 1.859 177.658 175.800 -0.001 0.000 1.152 297 F CA 0.274 58.284 58.000 0.016 0.000 1.385 297 F CB -0.957 38.221 39.000 0.298 0.000 0.981 297 F HN -0.067 nan 8.300 nan 0.000 0.514 298 A N -0.095 122.795 122.820 0.118 0.000 1.930 298 A HA -0.173 4.150 4.320 0.004 0.000 0.217 298 A C 2.262 179.849 177.584 0.005 0.000 1.175 298 A CA 2.127 54.210 52.037 0.076 0.000 0.627 298 A CB -1.086 17.934 19.000 0.033 0.000 0.815 298 A HN 0.364 nan 8.150 nan 0.000 0.443 299 T N -3.269 111.242 114.554 -0.072 0.000 3.160 299 T HA 0.122 4.474 4.350 0.004 0.000 0.257 299 T C 0.516 175.133 174.700 -0.138 0.000 1.147 299 T CA 0.801 62.838 62.100 -0.104 0.000 1.064 299 T CB -0.476 68.307 68.868 -0.141 0.000 0.949 299 T HN 0.148 nan 8.240 nan 0.000 0.526 300 T N 3.035 117.486 114.554 -0.173 0.000 2.744 300 T HA 0.264 4.616 4.350 0.004 0.000 0.291 300 T C -0.732 173.720 174.700 -0.413 0.000 0.957 300 T CA -0.525 61.362 62.100 -0.355 0.000 1.002 300 T CB 1.044 69.584 68.868 -0.548 0.000 0.919 300 T HN 0.173 nan 8.240 nan 0.000 0.468 301 D N 2.964 123.194 120.400 -0.282 0.000 2.422 301 D HA 0.153 4.795 4.640 0.004 0.000 0.227 301 D C 0.433 176.660 176.300 -0.122 0.000 1.190 301 D CA -0.616 53.298 54.000 -0.144 0.000 0.905 301 D CB 0.350 41.122 40.800 -0.048 0.000 1.034 301 D HN 0.608 nan 8.370 nan 0.000 0.507 302 W N 3.225 124.537 121.300 0.020 0.000 2.363 302 W HA -0.079 4.583 4.660 0.003 0.000 0.296 302 W C 2.122 178.677 176.519 0.059 0.000 1.212 302 W CA 0.130 57.487 57.345 0.020 0.000 1.260 302 W CB -0.150 29.301 29.460 -0.014 0.000 1.131 302 W HN 0.442 nan 8.180 nan 0.000 0.530 303 I N -0.061 120.657 120.570 0.247 0.000 2.252 303 I HA -0.247 3.925 4.170 0.004 0.000 0.245 303 I C 2.541 178.761 176.117 0.172 0.000 1.102 303 I CA 1.338 62.738 61.300 0.166 0.000 1.385 303 I CB -1.066 36.989 38.000 0.091 0.000 1.064 303 I HN -0.041 nan 8.210 nan 0.000 0.414 304 A N 1.077 123.971 122.820 0.123 0.000 1.969 304 A HA -0.115 4.207 4.320 0.004 0.000 0.218 304 A C 2.269 179.941 177.584 0.147 0.000 1.169 304 A CA 1.040 53.138 52.037 0.102 0.000 0.635 304 A CB -0.444 18.595 19.000 0.064 0.000 0.810 304 A HN 0.271 nan 8.150 nan 0.000 0.445 305 I N -1.544 119.133 120.570 0.177 0.000 2.163 305 I HA -0.231 3.941 4.170 0.004 0.000 0.240 305 I C 2.401 178.720 176.117 0.336 0.000 1.081 305 I CA 1.716 63.172 61.300 0.259 0.000 1.353 305 I CB -1.404 36.674 38.000 0.131 0.000 1.054 305 I HN 0.562 nan 8.210 nan 0.000 0.407 306 Y N 2.165 122.576 120.300 0.185 0.000 2.139 306 Y HA -0.304 4.247 4.550 0.002 0.000 0.282 306 Y C 2.505 178.315 175.900 -0.150 0.000 1.179 306 Y CA 1.969 60.084 58.100 0.024 0.000 1.161 306 Y CB -0.333 38.086 38.460 -0.069 0.000 0.970 306 Y HN 0.302 nan 8.280 nan 0.000 0.511 307 Q N 0.123 119.858 119.800 -0.109 0.000 2.403 307 Q HA 0.083 4.425 4.340 0.004 0.000 0.203 307 Q C -0.132 175.714 176.000 -0.256 0.000 0.932 307 Q CA 0.345 56.020 55.803 -0.215 0.000 0.945 307 Q CB 0.182 28.901 28.738 -0.032 0.000 1.045 307 Q HN 0.423 nan 8.270 nan 0.000 0.511 308 R N 0.074 120.427 120.500 -0.245 0.000 3.422 308 R HA -0.197 4.145 4.340 0.004 0.000 0.267 308 R C -0.192 176.040 176.300 -0.113 0.000 1.074 308 R CA 0.595 56.444 56.100 -0.418 0.000 0.718 308 R CB -1.803 28.040 30.300 -0.762 0.000 1.157 308 R HN 0.160 nan 8.270 nan 0.000 0.440 309 K N 0.383 120.817 120.400 0.056 0.000 2.455 309 K HA 0.206 4.528 4.320 0.004 0.000 0.206 309 K C -0.123 176.540 176.600 0.105 0.000 1.027 309 K CA 0.004 56.324 56.287 0.054 0.000 1.113 309 K CB 1.218 33.732 32.500 0.024 0.000 0.850 309 K HN -0.040 nan 8.250 nan 0.000 0.503 310 V N 1.520 121.569 119.914 0.224 0.000 2.459 310 V HA 0.150 4.272 4.120 0.004 0.000 0.295 310 V C 0.033 176.202 176.094 0.125 0.000 1.029 310 V CA -0.965 61.434 62.300 0.164 0.000 0.874 310 V CB 1.738 33.695 31.823 0.222 0.000 0.985 310 V HN 0.169 nan 8.190 nan 0.000 0.438 311 E N 2.960 123.141 120.200 -0.032 0.000 2.415 311 E HA 0.340 4.692 4.350 0.004 0.000 0.260 311 E C 0.284 176.694 176.600 -0.318 0.000 1.016 311 E CA -0.247 56.087 56.400 -0.111 0.000 0.924 311 E CB 0.917 30.538 29.700 -0.132 0.000 0.961 311 E HN 0.860 nan 8.360 nan 0.000 0.459 312 A N 5.809 128.411 122.820 -0.362 0.000 2.462 312 A HA 0.167 4.489 4.320 0.004 0.000 0.243 312 A C -1.557 175.628 177.584 -0.666 0.000 1.076 312 A CA -1.036 50.539 52.037 -0.771 0.000 0.773 312 A CB 0.133 18.866 19.000 -0.444 0.000 1.010 312 A HN 0.575 nan 8.150 nan 0.000 0.493 313 P HA 0.126 nan 4.420 nan 0.000 0.240 313 P C -0.340 176.657 177.300 -0.506 0.000 1.190 313 P CA 0.688 63.395 63.100 -0.655 0.000 0.781 313 P CB 0.058 31.286 31.700 -0.787 0.000 0.931 314 F N 0.344 119.913 119.950 -0.634 0.000 2.574 314 F HA 0.582 5.111 4.527 0.004 0.000 0.313 314 F C -1.632 174.025 175.800 -0.239 0.000 1.130 314 F CA -1.352 56.409 58.000 -0.398 0.000 0.936 314 F CB 1.334 40.105 39.000 -0.381 0.000 1.219 314 F HN -0.403 nan 8.300 nan 0.000 0.445 315 I N 8.024 128.030 120.570 -0.939 0.000 2.447 315 I HA 0.418 4.590 4.170 0.004 0.000 0.287 315 I C -2.169 173.397 176.117 -0.919 0.000 1.023 315 I CA -1.949 58.928 61.300 -0.705 0.000 1.083 315 I CB 2.190 39.983 38.000 -0.345 0.000 1.245 315 I HN 0.434 nan 8.210 nan 0.000 0.434 316 P HA 0.180 nan 4.420 nan 0.000 0.275 316 P C -1.105 176.103 177.300 -0.153 0.000 1.228 316 P CA -0.555 62.273 63.100 -0.452 0.000 0.786 316 P CB 0.671 32.254 31.700 -0.195 0.000 0.927 317 K N 1.778 122.164 120.400 -0.023 0.000 2.382 317 K HA 0.288 4.610 4.320 0.004 0.000 0.275 317 K C -0.478 176.255 176.600 0.222 0.000 1.009 317 K CA 0.305 56.635 56.287 0.072 0.000 0.970 317 K CB 0.161 32.709 32.500 0.080 0.000 0.934 317 K HN 0.464 nan 8.250 nan 0.000 0.479 318 F N 1.636 121.589 119.950 0.005 0.000 2.689 318 F HA 0.187 4.716 4.527 0.004 0.000 0.332 318 F C 0.005 175.819 175.800 0.024 0.000 1.209 318 F CA -0.751 57.266 58.000 0.028 0.000 1.028 318 F CB 1.328 40.338 39.000 0.017 0.000 1.291 318 F HN 0.428 nan 8.300 nan 0.000 0.500 319 K N 3.459 123.632 120.400 -0.378 0.000 2.397 319 K HA 0.572 4.894 4.320 0.004 0.000 0.202 319 K C 0.189 176.532 176.600 -0.428 0.000 1.022 319 K CA 0.313 56.428 56.287 -0.288 0.000 1.141 319 K CB 0.366 32.790 32.500 -0.128 0.000 0.857 319 K HN 0.884 nan 8.250 nan 0.000 0.514 320 G N 1.957 110.242 108.800 -0.858 0.000 2.334 320 G HA2 -0.080 3.882 3.960 0.004 0.000 0.566 320 G HA3 -0.080 3.882 3.960 0.004 0.000 0.566 320 G C -3.250 171.183 174.900 -0.778 0.000 1.413 320 G CA -1.274 43.446 45.100 -0.633 0.000 0.993 320 G HN -0.173 nan 8.290 nan 0.000 0.642 321 P HA 0.417 nan 4.420 nan 0.000 0.271 321 P C 0.915 178.049 177.300 -0.276 0.000 1.220 321 P CA 1.609 64.681 63.100 -0.045 0.000 0.768 321 P CB 1.013 32.725 31.700 0.020 0.000 0.848 322 G N 1.939 110.607 108.800 -0.220 0.000 2.212 322 G HA2 -0.206 3.757 3.960 0.004 0.000 0.255 322 G HA3 -0.206 3.757 3.960 0.004 0.000 0.255 322 G C -0.307 174.565 174.900 -0.046 0.000 1.062 322 G CA 0.071 44.913 45.100 -0.430 0.000 0.815 322 G HN 0.767 nan 8.290 nan 0.000 0.497 323 D N -0.092 120.437 120.400 0.215 0.000 2.232 323 D HA 0.571 5.213 4.640 0.004 0.000 0.242 323 D C 1.407 177.974 176.300 0.444 0.000 1.093 323 D CA 0.228 54.374 54.000 0.243 0.000 0.845 323 D CB 0.932 41.794 40.800 0.102 0.000 1.124 323 D HN 0.250 nan 8.370 nan 0.000 0.467 324 T N -0.314 114.434 114.554 0.322 0.000 3.176 324 T HA 0.072 4.424 4.350 0.004 0.000 0.263 324 T C 1.445 176.386 174.700 0.402 0.000 1.021 324 T CA 0.138 62.480 62.100 0.402 0.000 0.905 324 T CB -0.398 68.611 68.868 0.235 0.000 1.057 324 T HN 0.281 nan 8.240 nan 0.000 0.558 325 S N 1.820 117.715 115.700 0.324 0.000 2.500 325 S HA -0.062 4.410 4.470 0.004 0.000 0.239 325 S C 1.397 176.133 174.600 0.227 0.000 0.989 325 S CA 0.349 58.693 58.200 0.241 0.000 0.951 325 S CB -0.511 62.803 63.200 0.191 0.000 0.759 325 S HN 0.494 nan 8.310 nan 0.000 0.523 326 N N 0.221 119.080 118.700 0.265 0.000 2.230 326 N HA 0.338 5.080 4.740 0.004 0.000 0.202 326 N C -1.071 174.325 175.510 -0.190 0.000 1.119 326 N CA 0.088 53.175 53.050 0.061 0.000 0.851 326 N CB 0.171 38.691 38.487 0.054 0.000 0.990 326 N HN 0.392 nan 8.380 nan 0.000 0.497 327 F N 0.649 120.700 119.950 0.169 0.000 2.538 327 F HA 0.304 4.834 4.527 0.004 0.000 0.325 327 F C 0.826 176.709 175.800 0.139 0.000 1.066 327 F CA -1.079 57.031 58.000 0.183 0.000 0.946 327 F CB 1.177 40.319 39.000 0.238 0.000 1.199 327 F HN -0.230 nan 8.300 nan 0.000 0.473 328 D N 0.951 121.533 120.400 0.304 0.000 2.361 328 D HA 0.042 4.684 4.640 0.004 0.000 0.239 328 D C -0.627 175.660 176.300 -0.021 0.000 1.200 328 D CA 0.243 54.262 54.000 0.033 0.000 0.915 328 D CB 0.604 41.259 40.800 -0.243 0.000 1.170 328 D HN 0.386 nan 8.370 nan 0.000 0.444 329 D N 0.301 120.587 120.400 -0.190 0.000 2.210 329 D HA 0.250 4.892 4.640 0.004 0.000 0.249 329 D C -0.341 175.737 176.300 -0.370 0.000 1.078 329 D CA 0.045 53.975 54.000 -0.116 0.000 0.875 329 D CB 0.823 41.594 40.800 -0.049 0.000 1.175 329 D HN 0.251 nan 8.370 nan 0.000 0.440 330 Y N -0.031 120.303 120.300 0.056 0.000 2.630 330 Y HA 0.205 4.758 4.550 0.004 0.000 0.337 330 Y C 0.700 176.618 175.900 0.030 0.000 1.051 330 Y CA -1.042 57.081 58.100 0.039 0.000 1.121 330 Y CB 1.255 39.736 38.460 0.034 0.000 1.299 330 Y HN 0.143 nan 8.280 nan 0.000 0.498 331 E N 1.930 122.240 120.200 0.182 0.000 2.166 331 E HA 0.067 4.419 4.350 0.004 0.000 0.279 331 E C -0.859 175.797 176.600 0.093 0.000 1.095 331 E CA -0.435 56.027 56.400 0.104 0.000 0.888 331 E CB 0.476 30.228 29.700 0.087 0.000 1.041 331 E HN 0.327 nan 8.360 nan 0.000 0.414 332 E N 3.236 123.481 120.200 0.076 0.000 2.417 332 E HA 0.007 4.360 4.350 0.004 0.000 0.261 332 E C -0.251 176.375 176.600 0.042 0.000 1.000 332 E CA 0.570 57.005 56.400 0.058 0.000 0.919 332 E CB 0.494 30.225 29.700 0.051 0.000 0.955 332 E HN 0.448 nan 8.360 nan 0.000 0.455 333 E N 1.748 121.968 120.200 0.032 0.000 2.249 333 E HA 0.259 4.611 4.350 0.004 0.000 0.263 333 E C -0.390 176.223 176.600 0.022 0.000 0.950 333 E CA -0.731 55.683 56.400 0.024 0.000 0.827 333 E CB 1.508 31.217 29.700 0.015 0.000 1.220 333 E HN 0.328 nan 8.360 nan 0.000 0.411 334 E N 1.176 121.389 120.200 0.021 0.000 2.343 334 E HA 0.175 4.528 4.350 0.004 0.000 0.269 334 E C -0.285 176.329 176.600 0.023 0.000 1.047 334 E CA -0.538 55.876 56.400 0.023 0.000 0.874 334 E CB 0.882 30.595 29.700 0.021 0.000 1.033 334 E HN 0.243 nan 8.360 nan 0.000 0.409 335 I N 3.303 123.892 120.570 0.032 0.000 2.406 335 I HA 0.047 4.220 4.170 0.004 0.000 0.293 335 I C 0.307 176.446 176.117 0.036 0.000 1.101 335 I CA 0.167 61.492 61.300 0.042 0.000 1.334 335 I CB -0.284 37.759 38.000 0.071 0.000 1.421 335 I HN 0.295 nan 8.210 nan 0.000 0.513 336 R N 5.107 125.620 120.500 0.023 0.000 2.248 336 R HA 0.439 4.781 4.340 0.004 0.000 0.337 336 R C -0.151 176.163 176.300 0.025 0.000 1.085 336 R CA -0.270 55.841 56.100 0.019 0.000 0.934 336 R CB 0.672 30.976 30.300 0.006 0.000 1.034 336 R HN 0.357 nan 8.270 nan 0.000 0.465 340 N N 3.635 122.347 118.700 0.020 0.000 2.456 340 N HA 0.238 4.980 4.740 0.004 0.000 0.288 340 N C -0.538 174.985 175.510 0.022 0.000 1.059 340 N CA -0.363 52.699 53.050 0.020 0.000 0.946 340 N CB 1.742 40.238 38.487 0.016 0.000 1.150 340 N HN 0.355 nan 8.380 nan 0.000 0.479 341 E N 1.781 121.997 120.200 0.026 0.000 2.465 341 E HA -0.041 4.311 4.350 0.004 0.000 0.260 341 E C -0.575 176.041 176.600 0.027 0.000 0.980 341 E CA 0.300 56.718 56.400 0.030 0.000 0.927 341 E CB 0.483 30.205 29.700 0.036 0.000 0.934 341 E HN 0.208 nan 8.360 nan 0.000 0.459 342 K N 2.781 123.197 120.400 0.025 0.000 2.270 342 K HA 0.248 4.570 4.320 0.004 0.000 0.255 342 K C -0.289 176.352 176.600 0.068 0.000 0.936 342 K CA -0.693 55.612 56.287 0.031 0.000 0.809 342 K CB 1.638 34.145 32.500 0.011 0.000 1.131 342 K HN 0.742 nan 8.250 nan 0.000 0.427 343 C N 1.932 121.283 119.300 0.084 0.000 4.028 343 C HA -0.130 4.333 4.460 0.004 0.000 0.300 343 C C 1.819 176.919 174.990 0.183 0.000 1.399 343 C CA 0.545 59.647 59.018 0.140 0.000 2.051 343 C CB -2.409 25.507 27.740 0.294 0.000 1.318 343 C HN 1.122 nan 8.230 nan 0.000 0.696 344 G N 0.052 108.911 108.800 0.098 0.000 2.403 344 G HA2 -0.162 3.800 3.960 0.004 0.000 0.216 344 G HA3 -0.162 3.800 3.960 0.004 0.000 0.216 344 G C 1.425 176.363 174.900 0.064 0.000 1.154 344 G CA 1.063 46.219 45.100 0.094 0.000 0.784 344 G HN 0.700 nan 8.290 nan 0.000 0.538 345 K N 0.266 120.673 120.400 0.011 0.000 2.007 345 K HA -0.034 4.288 4.320 0.004 0.000 0.206 345 K C 2.447 178.996 176.600 -0.086 0.000 1.047 345 K CA 1.254 57.525 56.287 -0.026 0.000 0.937 345 K CB -0.073 32.405 32.500 -0.036 0.000 0.718 345 K HN 0.199 nan 8.250 nan 0.000 0.438 346 E N -0.358 119.732 120.200 -0.184 0.000 2.187 346 E HA -0.184 4.168 4.350 0.004 0.000 0.199 346 E C 0.667 176.910 176.600 -0.595 0.000 1.004 346 E CA 1.412 57.549 56.400 -0.438 0.000 0.813 346 E CB -0.033 29.278 29.700 -0.648 0.000 0.736 346 E HN 0.272 nan 8.360 nan 0.000 0.468 347 F N -0.431 119.504 119.950 -0.025 0.000 2.850 347 F HA 0.252 4.781 4.527 0.003 0.000 0.306 347 F C 1.308 177.139 175.800 0.052 0.000 1.162 347 F CA -0.297 57.700 58.000 -0.004 0.000 1.327 347 F CB 0.382 39.337 39.000 -0.074 0.000 0.953 347 F HN -0.140 nan 8.300 nan 0.000 0.507 348 S N -0.290 115.483 115.700 0.121 0.000 2.383 348 S HA -0.173 4.299 4.470 0.004 0.000 0.227 348 S C 1.703 176.370 174.600 0.111 0.000 1.026 348 S CA 1.229 59.490 58.200 0.103 0.000 0.981 348 S CB -0.209 63.017 63.200 0.044 0.000 0.818 348 S HN 0.521 nan 8.310 nan 0.000 0.472 349 E N 0.140 120.399 120.200 0.098 0.000 2.482 349 E HA 0.114 4.466 4.350 0.004 0.000 0.196 349 E C 0.315 176.974 176.600 0.099 0.000 1.047 349 E CA -0.147 56.289 56.400 0.060 0.000 0.869 349 E CB -0.028 29.678 29.700 0.010 0.000 0.836 349 E HN 0.471 nan 8.360 nan 0.000 0.520 350 F N 0.000 119.984 119.950 0.056 0.000 2.286 350 F HA 0.000 4.531 4.527 0.007 0.000 0.279 350 F CA 0.000 58.032 58.000 0.053 0.000 1.383 350 F CB 0.000 39.050 39.000 0.084 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574