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 3eg6_1_A DATA FIRST_RESID 31 DATA SEQUENCE VKPNYALKFT LAGHTKAVSS VKFSPNGEWL ASSSADKLIK IWGAYDGKFE DATA SEQUENCE KTISGHKLGI SDVAWSSDSN LLVSASDDKT LKIWDVSSGK CLKTLKGHSN DATA SEQUENCE YVFCCNFNPQ SNLIVSGSFD ESVRIWDVKT GKCLKTLPAH SDPVSAVHFN DATA SEQUENCE RDGSLIVSSS YDGLCRIWDT ASGQCLKTLI DDDNPPVSFV KFSPNGKYIL DATA SEQUENCE AATLDNTLKL WDYSKGKCLK TYTGHKNEKY CIFANFSVTG GKWIVSGSED DATA SEQUENCE NLVYIWNLQT KEIVQKLQGH TDVVISTACH PTENIIASAA LENDKTIKLW DATA SEQUENCE KSDC 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 31 V HA 0.000 nan 4.120 nan 0.000 0.244 31 V C 0.000 176.270 176.094 0.293 0.000 1.182 31 V CA 0.000 62.413 62.300 0.188 0.000 1.235 31 V CB 0.000 31.934 31.823 0.184 0.000 1.184 32 K N 5.714 126.221 120.400 0.177 0.000 2.426 32 K HA 0.677 5.009 4.320 0.020 0.000 0.251 32 K C -2.752 173.841 176.600 -0.010 0.000 0.941 32 K CA -1.688 54.613 56.287 0.024 0.000 0.808 32 K CB 2.580 35.038 32.500 -0.071 0.000 1.265 32 K HN 0.599 nan 8.250 nan 0.000 0.432 33 P HA 0.090 nan 4.420 nan 0.000 0.274 33 P C -0.997 176.232 177.300 -0.119 0.000 1.256 33 P CA -0.348 62.691 63.100 -0.101 0.000 0.795 33 P CB 0.494 32.084 31.700 -0.183 0.000 1.038 34 N N -0.133 118.482 118.700 -0.141 0.000 2.672 34 N HA 0.064 4.816 4.740 0.020 0.000 0.295 34 N C -1.078 174.365 175.510 -0.111 0.000 1.924 34 N CA -0.514 52.474 53.050 -0.103 0.000 0.851 34 N CB -0.817 37.620 38.487 -0.082 0.000 1.281 34 N HN 0.221 nan 8.380 nan 0.000 0.494 35 Y N 1.462 121.729 120.300 -0.055 0.000 2.620 35 Y HA 0.314 4.876 4.550 0.020 0.000 0.330 35 Y C 0.996 176.959 175.900 0.105 0.000 1.186 35 Y CA 0.262 58.376 58.100 0.025 0.000 1.467 35 Y CB 0.702 39.139 38.460 -0.039 0.000 1.262 35 Y HN 0.447 nan 8.280 nan 0.000 0.550 36 A N 4.122 127.111 122.820 0.281 0.000 2.386 36 A HA 0.563 4.895 4.320 0.020 0.000 0.311 36 A C -1.413 176.305 177.584 0.225 0.000 1.068 36 A CA -0.931 51.250 52.037 0.240 0.000 0.743 36 A CB 1.030 20.067 19.000 0.060 0.000 1.258 36 A HN 0.675 nan 8.150 nan 0.000 0.429 37 L N 1.821 123.098 121.223 0.090 0.000 2.513 37 L HA 0.220 4.572 4.340 0.020 0.000 0.272 37 L C 0.795 177.443 176.870 -0.370 0.000 1.187 37 L CA 0.908 55.487 54.840 -0.434 0.000 0.895 37 L CB 0.130 41.790 42.059 -0.664 0.000 1.147 37 L HN 0.745 nan 8.230 nan 0.000 0.483 38 K N 4.486 124.610 120.400 -0.461 0.000 2.344 38 K HA 0.299 4.632 4.320 0.020 0.000 0.200 38 K C -0.519 175.459 176.600 -1.037 0.000 1.132 38 K CA 0.681 56.549 56.287 -0.697 0.000 0.935 38 K CB 0.417 32.527 32.500 -0.651 0.000 1.089 38 K HN 0.437 nan 8.250 nan 0.000 0.496 39 F N 0.052 119.874 119.950 -0.214 0.000 2.619 39 F HA 0.334 4.873 4.527 0.021 0.000 0.308 39 F C -0.417 175.222 175.800 -0.268 0.000 1.097 39 F CA -0.832 57.058 58.000 -0.182 0.000 0.953 39 F CB 2.103 41.044 39.000 -0.098 0.000 1.287 39 F HN -0.398 nan 8.300 nan 0.000 0.446 40 T N 3.633 118.179 114.554 -0.013 0.000 2.809 40 T HA 0.595 4.957 4.350 0.020 0.000 0.284 40 T C -1.091 173.552 174.700 -0.095 0.000 0.992 40 T CA -0.456 61.569 62.100 -0.125 0.000 0.957 40 T CB 0.912 69.693 68.868 -0.146 0.000 0.942 40 T HN 0.168 nan 8.240 nan 0.000 0.439 41 L N 3.458 124.552 121.223 -0.214 0.000 2.262 41 L HA 0.692 5.044 4.340 0.020 0.000 0.288 41 L C 0.434 177.162 176.870 -0.238 0.000 1.035 41 L CA -0.561 54.059 54.840 -0.366 0.000 0.820 41 L CB 0.474 41.909 42.059 -1.041 0.000 1.204 41 L HN 0.770 nan 8.230 nan 0.000 0.424 42 A N 1.722 124.535 122.820 -0.010 0.000 2.312 42 A HA 0.859 5.191 4.320 0.020 0.000 0.326 42 A C 0.788 178.482 177.584 0.183 0.000 1.172 42 A CA 0.460 52.535 52.037 0.062 0.000 0.821 42 A CB 1.224 20.243 19.000 0.032 0.000 1.166 42 A HN 0.855 nan 8.150 nan 0.000 0.493 43 G N 0.312 109.191 108.800 0.131 0.000 3.989 43 G HA2 0.046 4.018 3.960 0.020 0.000 0.183 43 G HA3 0.046 4.018 3.960 0.020 0.000 0.183 43 G C 0.097 174.967 174.900 -0.049 0.000 0.892 43 G CA -0.373 44.732 45.100 0.009 0.000 0.914 43 G HN 0.728 nan 8.290 nan 0.000 0.347 44 H N 1.792 120.945 119.070 0.138 0.000 2.815 44 H HA 0.320 4.888 4.556 0.019 0.000 0.350 44 H C 1.481 176.825 175.328 0.028 0.000 1.080 44 H CA 1.321 57.413 56.048 0.074 0.000 1.433 44 H CB 1.629 31.443 29.762 0.086 0.000 1.432 44 H HN 0.324 nan 8.280 nan 0.000 0.592 45 T N -0.089 114.550 114.554 0.141 0.000 3.086 45 T HA 0.249 4.611 4.350 0.020 0.000 0.250 45 T C 0.577 175.306 174.700 0.050 0.000 1.074 45 T CA -0.043 62.097 62.100 0.066 0.000 0.988 45 T CB 0.675 69.563 68.868 0.034 0.000 0.988 45 T HN 0.374 nan 8.240 nan 0.000 0.530 46 K N -0.049 120.385 120.400 0.056 0.000 2.466 46 K HA 0.716 5.048 4.320 0.020 0.000 0.277 46 K C -0.819 175.773 176.600 -0.014 0.000 1.039 46 K CA -1.102 55.191 56.287 0.010 0.000 0.904 46 K CB 1.820 34.313 32.500 -0.011 0.000 1.506 46 K HN 0.098 nan 8.250 nan 0.000 0.441 47 A N 1.069 123.862 122.820 -0.045 0.000 2.587 47 A HA 0.139 4.471 4.320 0.020 0.000 0.235 47 A C 0.069 177.576 177.584 -0.129 0.000 1.044 47 A CA 0.037 52.028 52.037 -0.078 0.000 0.754 47 A CB -0.196 18.750 19.000 -0.091 0.000 0.968 47 A HN 0.320 nan 8.150 nan 0.000 0.509 48 V N 2.994 122.824 119.914 -0.140 0.000 2.607 48 V HA 0.287 4.419 4.120 0.020 0.000 0.289 48 V C 1.386 177.376 176.094 -0.174 0.000 1.053 48 V CA 0.659 62.828 62.300 -0.217 0.000 0.996 48 V CB 1.382 33.121 31.823 -0.140 0.000 0.995 48 V HN 1.206 nan 8.190 nan 0.000 0.476 49 S N 1.431 117.022 115.700 -0.183 0.000 2.527 49 S HA 0.244 4.727 4.470 0.020 0.000 0.227 49 S C 0.631 175.205 174.600 -0.043 0.000 1.059 49 S CA 0.338 58.474 58.200 -0.106 0.000 0.919 49 S CB 0.507 63.630 63.200 -0.129 0.000 0.805 49 S HN 0.769 nan 8.310 nan 0.000 0.500 50 S N 0.162 115.782 115.700 -0.135 0.000 2.543 50 S HA 0.591 5.074 4.470 0.020 0.000 0.274 50 S C -1.652 172.797 174.600 -0.252 0.000 1.149 50 S CA -0.281 57.754 58.200 -0.275 0.000 0.866 50 S CB 1.460 64.508 63.200 -0.253 0.000 1.111 50 S HN 1.032 nan 8.310 nan 0.000 0.457 51 V N 1.365 121.079 119.914 -0.334 0.000 2.789 51 V HA 0.896 5.028 4.120 0.020 0.000 0.311 51 V C -1.381 174.586 176.094 -0.211 0.000 1.073 51 V CA -0.799 61.372 62.300 -0.215 0.000 0.921 51 V CB 1.940 33.631 31.823 -0.220 0.000 1.009 51 V HN 0.786 nan 8.190 nan 0.000 0.426 52 K N 3.188 123.554 120.400 -0.055 0.000 2.525 52 K HA 0.567 4.900 4.320 0.020 0.000 0.254 52 K C -1.672 175.095 176.600 0.279 0.000 0.934 52 K CA -0.261 56.106 56.287 0.133 0.000 0.802 52 K CB 2.542 35.237 32.500 0.324 0.000 1.295 52 K HN 0.675 nan 8.250 nan 0.000 0.433 53 F N 1.463 121.537 119.950 0.207 0.000 2.384 53 F HA 0.153 4.691 4.527 0.018 0.000 0.338 53 F C 1.408 176.976 175.800 -0.386 0.000 1.103 53 F CA -0.048 57.954 58.000 0.003 0.000 1.157 53 F CB 1.065 40.001 39.000 -0.107 0.000 1.167 53 F HN 0.413 nan 8.300 nan 0.000 0.529 54 S N 3.059 118.367 115.700 -0.653 0.000 2.572 54 S HA 0.181 4.663 4.470 0.020 0.000 0.279 54 S C -2.029 172.220 174.600 -0.584 0.000 1.341 54 S CA -1.031 56.313 58.200 -1.427 0.000 1.043 54 S CB 1.089 63.375 63.200 -1.523 0.000 0.887 54 S HN 0.395 nan 8.310 nan 0.000 0.516 55 P HA -0.147 nan 4.420 nan 0.000 0.217 55 P C 0.918 178.106 177.300 -0.187 0.000 1.148 55 P CA 1.323 64.309 63.100 -0.191 0.000 0.828 55 P CB -0.189 31.458 31.700 -0.088 0.000 0.783 56 N N -1.387 117.192 118.700 -0.201 0.000 2.461 56 N HA 0.054 4.807 4.740 0.020 0.000 0.188 56 N C 1.240 176.661 175.510 -0.149 0.000 1.134 56 N CA 0.840 53.813 53.050 -0.128 0.000 0.878 56 N CB -1.229 37.217 38.487 -0.068 0.000 0.972 56 N HN 0.139 nan 8.380 nan 0.000 0.456 57 G N -0.017 108.611 108.800 -0.288 0.000 2.168 57 G HA2 -0.320 3.652 3.960 0.020 0.000 0.263 57 G HA3 -0.320 3.652 3.960 0.020 0.000 0.263 57 G C 0.803 175.568 174.900 -0.224 0.000 0.977 57 G CA 0.585 45.459 45.100 -0.378 0.000 0.659 57 G HN 0.415 nan 8.290 nan 0.000 0.533 58 E N -1.306 118.706 120.200 -0.313 0.000 2.250 58 E HA 0.119 4.481 4.350 0.020 0.000 0.192 58 E C 0.808 176.833 176.600 -0.958 0.000 0.986 58 E CA 0.792 56.807 56.400 -0.642 0.000 0.849 58 E CB 0.194 29.415 29.700 -0.798 0.000 0.797 58 E HN 0.759 nan 8.360 nan 0.000 0.482 59 W N -0.163 121.104 121.300 -0.055 0.000 2.992 59 W HA 0.527 5.198 4.660 0.018 0.000 0.342 59 W C -0.891 175.761 176.519 0.221 0.000 1.176 59 W CA -0.946 56.456 57.345 0.095 0.000 1.118 59 W CB 0.699 30.265 29.460 0.176 0.000 1.457 59 W HN -0.244 nan 8.180 nan 0.000 0.573 60 L N 2.116 123.701 121.223 0.603 0.000 2.381 60 L HA 0.887 5.239 4.340 0.020 0.000 0.274 60 L C -0.711 176.498 176.870 0.564 0.000 0.988 60 L CA -0.730 54.334 54.840 0.374 0.000 0.824 60 L CB 1.223 43.321 42.059 0.066 0.000 1.263 60 L HN 0.530 nan 8.230 nan 0.000 0.410 61 A N 3.166 126.294 122.820 0.514 0.000 2.337 61 A HA 0.891 5.223 4.320 0.020 0.000 0.329 61 A C -0.634 177.059 177.584 0.182 0.000 1.146 61 A CA -0.055 52.143 52.037 0.268 0.000 0.800 61 A CB 1.170 20.086 19.000 -0.141 0.000 1.220 61 A HN 0.878 nan 8.150 nan 0.000 0.472 62 S N 0.796 116.637 115.700 0.235 0.000 2.548 62 S HA 0.830 5.312 4.470 0.020 0.000 0.286 62 S C -0.364 174.310 174.600 0.124 0.000 1.098 62 S CA -0.078 58.249 58.200 0.213 0.000 0.930 62 S CB 1.542 65.029 63.200 0.478 0.000 1.070 62 S HN 1.674 nan 8.310 nan 0.000 0.480 63 S N 0.802 116.468 115.700 -0.057 0.000 2.600 63 S HA 0.897 5.379 4.470 0.020 0.000 0.300 63 S C -0.443 173.960 174.600 -0.327 0.000 1.087 63 S CA -0.659 57.461 58.200 -0.133 0.000 0.965 63 S CB 1.596 64.734 63.200 -0.103 0.000 1.089 63 S HN 1.295 nan 8.310 nan 0.000 0.496 64 S N -0.246 115.259 115.700 -0.326 0.000 2.607 64 S HA 0.662 5.144 4.470 0.020 0.000 0.273 64 S C 0.604 175.090 174.600 -0.190 0.000 1.148 64 S CA -0.194 57.782 58.200 -0.372 0.000 0.833 64 S CB 1.005 63.794 63.200 -0.685 0.000 1.130 64 S HN 1.510 nan 8.310 nan 0.000 0.470 65 A N 1.211 123.937 122.820 -0.156 0.000 2.216 65 A HA 0.036 4.368 4.320 0.020 0.000 0.214 65 A C 1.145 178.688 177.584 -0.068 0.000 1.160 65 A CA 1.635 53.605 52.037 -0.112 0.000 0.725 65 A CB -0.836 18.107 19.000 -0.095 0.000 0.784 65 A HN 0.872 nan 8.150 nan 0.000 0.472 66 D N -1.057 119.316 120.400 -0.044 0.000 2.324 66 D HA 0.005 4.657 4.640 0.020 0.000 0.235 66 D C 0.546 176.859 176.300 0.022 0.000 1.095 66 D CA 0.303 54.309 54.000 0.010 0.000 0.871 66 D CB -0.480 40.361 40.800 0.067 0.000 0.906 66 D HN 0.479 nan 8.370 nan 0.000 0.522 67 K N -1.520 118.881 120.400 0.002 0.000 3.500 67 K HA -0.170 4.162 4.320 0.020 0.000 0.313 67 K C -0.251 176.387 176.600 0.064 0.000 1.338 67 K CA 0.729 57.039 56.287 0.038 0.000 0.963 67 K CB -1.862 30.674 32.500 0.060 0.000 1.267 67 K HN 0.310 nan 8.250 nan 0.000 0.448 68 L N 0.739 121.995 121.223 0.055 0.000 2.303 68 L HA 0.647 4.999 4.340 0.020 0.000 0.266 68 L C 0.197 177.106 176.870 0.065 0.000 1.011 68 L CA -1.291 53.579 54.840 0.050 0.000 0.818 68 L CB 1.480 43.587 42.059 0.081 0.000 1.326 68 L HN -0.029 nan 8.230 nan 0.000 0.435 69 I N 1.222 121.757 120.570 -0.059 0.000 2.433 69 I HA 0.387 4.569 4.170 0.020 0.000 0.292 69 I C -0.558 175.502 176.117 -0.096 0.000 1.001 69 I CA -0.567 60.675 61.300 -0.096 0.000 1.119 69 I CB 1.931 39.704 38.000 -0.377 0.000 1.289 69 I HN 0.488 nan 8.210 nan 0.000 0.438 70 K N 6.144 126.554 120.400 0.017 0.000 2.316 70 K HA 0.638 4.970 4.320 0.020 0.000 0.251 70 K C -1.224 175.201 176.600 -0.292 0.000 0.934 70 K CA -0.838 55.323 56.287 -0.210 0.000 0.802 70 K CB 2.635 34.962 32.500 -0.288 0.000 1.171 70 K HN 0.327 nan 8.250 nan 0.000 0.426 71 I N 2.246 122.464 120.570 -0.585 0.000 2.377 71 I HA 0.404 4.586 4.170 0.020 0.000 0.293 71 I C -0.951 174.874 176.117 -0.486 0.000 0.987 71 I CA -0.742 60.344 61.300 -0.356 0.000 1.185 71 I CB 0.810 38.555 38.000 -0.424 0.000 1.341 71 I HN 0.579 nan 8.210 nan 0.000 0.455 72 W N 2.974 124.356 121.300 0.137 0.000 2.950 72 W HA 0.643 5.315 4.660 0.019 0.000 0.340 72 W C 0.433 177.151 176.519 0.333 0.000 1.139 72 W CA -1.141 56.306 57.345 0.170 0.000 1.188 72 W CB 0.998 30.533 29.460 0.125 0.000 1.426 72 W HN 0.648 nan 8.180 nan 0.000 0.531 73 G N 0.752 109.824 108.800 0.454 0.000 2.334 73 G HA2 0.380 4.353 3.960 0.020 0.000 0.261 73 G HA3 0.380 4.353 3.960 0.020 0.000 0.261 73 G C 0.808 175.769 174.900 0.102 0.000 1.257 73 G CA 0.176 45.383 45.100 0.178 0.000 0.935 73 G HN 0.825 nan 8.290 nan 0.000 0.480 74 A N 2.860 125.655 122.820 -0.041 0.000 1.972 74 A HA -0.037 4.295 4.320 0.020 0.000 0.219 74 A C 1.737 179.208 177.584 -0.188 0.000 1.169 74 A CA 1.312 53.334 52.037 -0.025 0.000 0.635 74 A CB -0.271 18.618 19.000 -0.185 0.000 0.810 74 A HN 0.752 nan 8.150 nan 0.000 0.446 75 Y N -0.123 120.192 120.300 0.025 0.000 2.479 75 Y HA 0.069 4.630 4.550 0.020 0.000 0.283 75 Y C 1.631 177.541 175.900 0.016 0.000 1.109 75 Y CA 0.619 58.721 58.100 0.005 0.000 1.239 75 Y CB 0.118 38.541 38.460 -0.063 0.000 1.108 75 Y HN 0.530 nan 8.280 nan 0.000 0.548 76 D N -2.148 118.237 120.400 -0.025 0.000 2.433 76 D HA 0.183 4.835 4.640 0.020 0.000 0.211 76 D C 1.769 177.510 176.300 -0.930 0.000 1.114 76 D CA 0.563 54.307 54.000 -0.427 0.000 0.837 76 D CB -0.082 40.601 40.800 -0.195 0.000 0.984 76 D HN 0.209 nan 8.370 nan 0.000 0.505 77 G N 1.170 109.722 108.800 -0.413 0.000 2.187 77 G HA2 -0.385 3.587 3.960 0.020 0.000 0.261 77 G HA3 -0.385 3.587 3.960 0.020 0.000 0.261 77 G C 0.187 175.079 174.900 -0.012 0.000 1.000 77 G CA 0.519 45.477 45.100 -0.237 0.000 0.718 77 G HN 0.623 nan 8.290 nan 0.000 0.519 78 K N -0.026 120.383 120.400 0.014 0.000 2.339 78 K HA 0.442 4.774 4.320 0.020 0.000 0.286 78 K C 0.401 177.182 176.600 0.302 0.000 1.050 78 K CA -0.973 55.399 56.287 0.142 0.000 0.956 78 K CB 0.113 32.650 32.500 0.062 0.000 0.990 78 K HN 0.137 nan 8.250 nan 0.000 0.475 79 F N 3.905 123.973 119.950 0.196 0.000 2.578 79 F HA -0.050 4.491 4.527 0.022 0.000 0.376 79 F C 1.033 176.767 175.800 -0.109 0.000 1.085 79 F CA 0.360 58.315 58.000 -0.075 0.000 1.260 79 F CB 0.927 39.782 39.000 -0.241 0.000 1.095 79 F HN 0.789 nan 8.300 nan 0.000 0.573 80 E N 4.522 124.078 120.200 -1.073 0.000 2.110 80 E HA 0.179 4.542 4.350 0.020 0.000 0.194 80 E C -0.650 175.264 176.600 -1.143 0.000 0.944 80 E CA 0.955 56.885 56.400 -0.784 0.000 0.899 80 E CB 0.206 29.623 29.700 -0.471 0.000 0.907 80 E HN 0.670 nan 8.360 nan 0.000 0.473 81 K N -2.078 117.483 120.400 -1.399 0.000 2.578 81 K HA 0.537 4.869 4.320 0.020 0.000 0.287 81 K C -1.400 174.825 176.600 -0.625 0.000 1.010 81 K CA -0.864 54.897 56.287 -0.877 0.000 0.889 81 K CB 1.492 33.699 32.500 -0.489 0.000 1.514 81 K HN -0.106 nan 8.250 nan 0.000 0.424 82 T N 1.388 115.816 114.554 -0.211 0.000 2.829 82 T HA 0.514 4.876 4.350 0.020 0.000 0.280 82 T C -0.512 174.052 174.700 -0.226 0.000 0.999 82 T CA -0.671 61.343 62.100 -0.143 0.000 0.983 82 T CB 0.522 69.383 68.868 -0.011 0.000 0.968 82 T HN 0.412 nan 8.240 nan 0.000 0.446 83 I N 2.793 123.169 120.570 -0.322 0.000 2.362 83 I HA 0.404 4.586 4.170 0.020 0.000 0.289 83 I C 0.077 175.909 176.117 -0.475 0.000 0.994 83 I CA -0.419 60.600 61.300 -0.470 0.000 1.158 83 I CB 1.507 39.053 38.000 -0.756 0.000 1.315 83 I HN 0.568 nan 8.210 nan 0.000 0.451 84 S N 3.263 118.783 115.700 -0.300 0.000 2.638 84 S HA 0.883 5.365 4.470 0.020 0.000 0.302 84 S C 0.554 175.209 174.600 0.092 0.000 1.096 84 S CA -0.162 57.967 58.200 -0.117 0.000 0.953 84 S CB 2.164 65.342 63.200 -0.036 0.000 1.107 84 S HN 0.962 nan 8.310 nan 0.000 0.503 85 G N 0.050 108.961 108.800 0.185 0.000 3.859 85 G HA2 -0.026 3.946 3.960 0.020 0.000 0.198 85 G HA3 -0.026 3.946 3.960 0.020 0.000 0.198 85 G C -0.322 174.657 174.900 0.132 0.000 0.972 85 G CA -0.540 44.702 45.100 0.237 0.000 0.882 85 G HN 0.638 nan 8.290 nan 0.000 0.364 86 H N 1.342 120.552 119.070 0.233 0.000 2.948 86 H HA 0.240 4.808 4.556 0.020 0.000 0.351 86 H C 1.006 176.377 175.328 0.071 0.000 1.079 86 H CA 0.806 56.932 56.048 0.130 0.000 1.407 86 H CB 1.303 31.140 29.762 0.126 0.000 1.373 86 H HN 0.275 nan 8.280 nan 0.000 0.605 87 K N 1.699 122.220 120.400 0.201 0.000 2.361 87 K HA 0.197 4.529 4.320 0.020 0.000 0.196 87 K C 0.302 176.949 176.600 0.078 0.000 1.039 87 K CA 0.504 56.857 56.287 0.110 0.000 1.001 87 K CB 0.633 33.184 32.500 0.085 0.000 0.795 87 K HN 0.314 nan 8.250 nan 0.000 0.495 88 L N -1.435 119.831 121.223 0.071 0.000 2.301 88 L HA 0.390 4.742 4.340 0.020 0.000 0.249 88 L C 0.289 177.130 176.870 -0.047 0.000 1.069 88 L CA -1.399 53.441 54.840 0.001 0.000 0.865 88 L CB 1.247 43.293 42.059 -0.021 0.000 1.467 88 L HN -0.044 nan 8.230 nan 0.000 0.419 89 G N 0.535 109.277 108.800 -0.097 0.000 2.474 89 G HA2 0.297 4.269 3.960 0.020 0.000 0.233 89 G HA3 0.297 4.269 3.960 0.020 0.000 0.233 89 G C -0.510 174.274 174.900 -0.194 0.000 1.278 89 G CA -0.158 44.863 45.100 -0.132 0.000 0.861 89 G HN 0.343 nan 8.290 nan 0.000 0.567 90 I N 0.694 121.152 120.570 -0.187 0.000 2.392 90 I HA 0.178 4.360 4.170 0.020 0.000 0.295 90 I C 0.855 176.849 176.117 -0.206 0.000 0.985 90 I CA -0.450 60.714 61.300 -0.227 0.000 1.221 90 I CB 2.114 40.014 38.000 -0.166 0.000 1.366 90 I HN 0.467 nan 8.210 nan 0.000 0.467 91 S N 2.118 117.684 115.700 -0.224 0.000 2.505 91 S HA 0.128 4.610 4.470 0.020 0.000 0.216 91 S C -0.142 174.349 174.600 -0.181 0.000 1.018 91 S CA 0.093 58.125 58.200 -0.279 0.000 0.911 91 S CB 0.069 62.978 63.200 -0.486 0.000 0.818 91 S HN 0.738 nan 8.310 nan 0.000 0.497 92 D N -0.591 119.758 120.400 -0.085 0.000 2.648 92 D HA 0.519 5.171 4.640 0.020 0.000 0.244 92 D C -1.772 174.549 176.300 0.037 0.000 1.244 92 D CA -0.281 53.747 54.000 0.046 0.000 0.772 92 D CB 2.104 42.981 40.800 0.127 0.000 1.379 92 D HN -0.067 nan 8.370 nan 0.000 0.428 93 V N 0.539 120.483 119.914 0.050 0.000 3.048 93 V HA 0.951 5.083 4.120 0.020 0.000 0.303 93 V C -1.678 174.453 176.094 0.063 0.000 1.214 93 V CA 0.007 62.325 62.300 0.029 0.000 0.984 93 V CB 1.672 33.460 31.823 -0.059 0.000 1.054 93 V HN 0.925 nan 8.190 nan 0.000 0.430 94 A N 4.476 127.356 122.820 0.100 0.000 2.549 94 A HA 0.851 5.183 4.320 0.020 0.000 0.297 94 A C -1.864 175.913 177.584 0.322 0.000 1.061 94 A CA -0.607 51.577 52.037 0.244 0.000 0.690 94 A CB 1.241 20.453 19.000 0.353 0.000 1.287 94 A HN 0.883 nan 8.150 nan 0.000 0.402 95 W N 1.333 122.833 121.300 0.333 0.000 2.375 95 W HA 0.538 5.205 4.660 0.012 0.000 0.336 95 W C 0.980 177.549 176.519 0.083 0.000 1.160 95 W CA 0.279 57.759 57.345 0.225 0.000 1.266 95 W CB 1.507 31.052 29.460 0.141 0.000 1.195 95 W HN 0.830 nan 8.180 nan 0.000 0.599 96 S N -0.037 115.612 115.700 -0.085 0.000 2.652 96 S HA 0.201 4.683 4.470 0.020 0.000 0.270 96 S C 0.894 175.416 174.600 -0.130 0.000 1.243 96 S CA -0.513 57.278 58.200 -0.680 0.000 0.999 96 S CB 1.410 64.014 63.200 -0.994 0.000 0.973 96 S HN 0.445 nan 8.310 nan 0.000 0.544 97 S N 1.283 116.910 115.700 -0.120 0.000 2.402 97 S HA -0.153 4.330 4.470 0.020 0.000 0.233 97 S C 1.167 175.753 174.600 -0.023 0.000 1.030 97 S CA 1.763 59.947 58.200 -0.026 0.000 1.003 97 S CB -0.651 62.535 63.200 -0.024 0.000 0.813 97 S HN 0.965 nan 8.310 nan 0.000 0.477 98 D N -0.110 120.268 120.400 -0.036 0.000 2.342 98 D HA 0.221 4.873 4.640 0.020 0.000 0.221 98 D C 0.341 176.655 176.300 0.024 0.000 1.101 98 D CA 0.233 54.227 54.000 -0.009 0.000 0.837 98 D CB -0.444 40.351 40.800 -0.009 0.000 0.938 98 D HN 0.077 nan 8.370 nan 0.000 0.508 99 S N -0.628 115.102 115.700 0.052 0.000 3.358 99 S HA -0.223 4.259 4.470 0.020 0.000 0.309 99 S C 0.983 175.753 174.600 0.283 0.000 1.247 99 S CA 0.835 59.112 58.200 0.129 0.000 0.961 99 S CB -1.550 61.615 63.200 -0.058 0.000 1.074 99 S HN 0.494 nan 8.310 nan 0.000 0.625 100 N N 0.061 118.868 118.700 0.178 0.000 2.409 100 N HA 0.275 5.027 4.740 0.020 0.000 0.174 100 N C 0.473 176.069 175.510 0.143 0.000 1.037 100 N CA 0.661 53.799 53.050 0.146 0.000 0.898 100 N CB 0.188 38.715 38.487 0.067 0.000 1.010 100 N HN 0.493 nan 8.380 nan 0.000 0.445 101 L N 0.543 121.833 121.223 0.112 0.000 2.301 101 L HA 0.580 4.932 4.340 0.020 0.000 0.264 101 L C -0.589 176.371 176.870 0.149 0.000 1.016 101 L CA -0.725 54.180 54.840 0.109 0.000 0.821 101 L CB 2.254 44.350 42.059 0.062 0.000 1.346 101 L HN -0.227 nan 8.230 nan 0.000 0.429 102 L N 1.186 122.556 121.223 0.244 0.000 2.393 102 L HA 0.704 5.056 4.340 0.020 0.000 0.260 102 L C -1.154 175.993 176.870 0.462 0.000 1.002 102 L CA -0.841 54.133 54.840 0.223 0.000 0.818 102 L CB 2.813 44.798 42.059 -0.124 0.000 1.369 102 L HN 0.276 nan 8.230 nan 0.000 0.412 103 V N 1.503 121.628 119.914 0.352 0.000 2.709 103 V HA 0.758 4.890 4.120 0.020 0.000 0.308 103 V C -0.612 175.583 176.094 0.169 0.000 1.062 103 V CA -0.114 62.270 62.300 0.139 0.000 0.901 103 V CB 2.275 33.935 31.823 -0.272 0.000 1.003 103 V HN 0.869 nan 8.190 nan 0.000 0.425 104 S N 5.279 121.128 115.700 0.247 0.000 2.568 104 S HA 0.948 5.430 4.470 0.020 0.000 0.293 104 S C -0.464 174.221 174.600 0.142 0.000 1.089 104 S CA -0.300 58.050 58.200 0.249 0.000 0.945 104 S CB 1.974 65.462 63.200 0.480 0.000 1.077 104 S HN 1.731 nan 8.310 nan 0.000 0.485 105 A N 1.205 124.033 122.820 0.014 0.000 2.318 105 A HA 0.839 5.171 4.320 0.020 0.000 0.317 105 A C -0.099 177.367 177.584 -0.196 0.000 1.159 105 A CA -0.673 51.336 52.037 -0.047 0.000 0.799 105 A CB 1.282 20.287 19.000 0.009 0.000 1.194 105 A HN 1.068 nan 8.150 nan 0.000 0.479 106 S N 0.784 116.331 115.700 -0.256 0.000 2.634 106 S HA 0.459 4.941 4.470 0.020 0.000 0.296 106 S C -0.036 174.487 174.600 -0.129 0.000 1.104 106 S CA -0.438 57.558 58.200 -0.339 0.000 0.920 106 S CB 1.446 64.189 63.200 -0.762 0.000 1.111 106 S HN 0.563 nan 8.310 nan 0.000 0.493 107 D N 1.212 121.515 120.400 -0.163 0.000 2.310 107 D HA -0.033 4.619 4.640 0.020 0.000 0.212 107 D C 0.990 177.357 176.300 0.113 0.000 0.965 107 D CA 1.164 55.096 54.000 -0.113 0.000 0.879 107 D CB -0.120 40.451 40.800 -0.383 0.000 0.921 107 D HN 0.734 nan 8.370 nan 0.000 0.510 108 D N 0.161 120.593 120.400 0.053 0.000 2.371 108 D HA -0.093 4.559 4.640 0.020 0.000 0.234 108 D C 0.207 176.583 176.300 0.126 0.000 1.049 108 D CA 0.125 54.188 54.000 0.106 0.000 0.907 108 D CB -0.319 40.556 40.800 0.124 0.000 0.891 108 D HN 0.059 nan 8.370 nan 0.000 0.531 109 K N -1.401 119.085 120.400 0.143 0.000 3.341 109 K HA -0.175 4.157 4.320 0.020 0.000 0.305 109 K C 0.036 176.731 176.600 0.159 0.000 1.270 109 K CA 1.233 57.614 56.287 0.157 0.000 0.897 109 K CB -2.705 29.879 32.500 0.139 0.000 1.264 109 K HN 0.598 nan 8.250 nan 0.000 0.468 110 T N -1.873 112.757 114.554 0.126 0.000 2.907 110 T HA 0.781 5.143 4.350 0.020 0.000 0.290 110 T C -0.390 174.358 174.700 0.080 0.000 1.066 110 T CA -1.129 61.024 62.100 0.087 0.000 1.012 110 T CB 2.088 70.999 68.868 0.072 0.000 1.184 110 T HN 0.078 nan 8.240 nan 0.000 0.522 111 L N 0.498 121.678 121.223 -0.071 0.000 2.341 111 L HA 0.698 5.050 4.340 0.020 0.000 0.267 111 L C -0.146 176.614 176.870 -0.183 0.000 1.009 111 L CA -0.775 54.008 54.840 -0.095 0.000 0.819 111 L CB 2.227 44.089 42.059 -0.328 0.000 1.323 111 L HN 0.685 nan 8.230 nan 0.000 0.425 112 K N 2.462 122.759 120.400 -0.173 0.000 2.427 112 K HA 0.637 4.969 4.320 0.020 0.000 0.252 112 K C -1.368 174.849 176.600 -0.637 0.000 0.931 112 K CA -0.531 55.409 56.287 -0.578 0.000 0.793 112 K CB 2.455 34.328 32.500 -1.044 0.000 1.211 112 K HN 0.403 nan 8.250 nan 0.000 0.426 113 I N 2.548 122.745 120.570 -0.622 0.000 2.336 113 I HA 0.347 4.529 4.170 0.020 0.000 0.292 113 I C -0.939 174.922 176.117 -0.425 0.000 0.991 113 I CA -0.643 60.462 61.300 -0.325 0.000 1.227 113 I CB 0.677 38.597 38.000 -0.133 0.000 1.366 113 I HN 0.410 nan 8.210 nan 0.000 0.466 114 W N 4.486 125.786 121.300 0.000 0.000 2.689 114 W HA 0.349 5.021 4.660 0.020 0.000 0.340 114 W C -0.151 176.355 176.519 -0.022 0.000 1.060 114 W CA -0.680 56.642 57.345 -0.039 0.000 1.218 114 W CB 0.838 30.246 29.460 -0.086 0.000 1.410 114 W HN 0.337 nan 8.180 nan 0.000 0.528 115 D N 1.801 122.329 120.400 0.212 0.000 2.396 115 D HA 0.125 4.777 4.640 0.020 0.000 0.225 115 D C 0.867 177.213 176.300 0.077 0.000 1.121 115 D CA -0.072 53.996 54.000 0.114 0.000 0.853 115 D CB 1.826 42.668 40.800 0.070 0.000 1.043 115 D HN 0.245 nan 8.370 nan 0.000 0.500 116 V N 3.710 123.647 119.914 0.038 0.000 2.287 116 V HA -0.266 3.867 4.120 0.020 0.000 0.248 116 V C 2.502 178.533 176.094 -0.104 0.000 1.053 116 V CA 1.663 63.925 62.300 -0.063 0.000 1.027 116 V CB -0.570 31.229 31.823 -0.040 0.000 0.646 116 V HN 0.545 nan 8.190 nan 0.000 0.447 117 S N 0.743 116.409 115.700 -0.057 0.000 2.370 117 S HA -0.197 4.285 4.470 0.020 0.000 0.226 117 S C 2.126 176.687 174.600 -0.066 0.000 1.033 117 S CA 1.900 60.057 58.200 -0.071 0.000 1.011 117 S CB -0.344 62.843 63.200 -0.021 0.000 0.852 117 S HN 0.839 nan 8.310 nan 0.000 0.457 118 S N -0.186 115.495 115.700 -0.031 0.000 2.486 118 S HA 0.366 4.848 4.470 0.020 0.000 0.220 118 S C 1.619 176.206 174.600 -0.022 0.000 1.011 118 S CA 0.781 58.968 58.200 -0.022 0.000 0.921 118 S CB 0.019 63.220 63.200 0.002 0.000 0.785 118 S HN 0.806 nan 8.310 nan 0.000 0.517 119 G N 1.552 110.342 108.800 -0.018 0.000 2.184 119 G HA2 -0.327 3.645 3.960 0.020 0.000 0.264 119 G HA3 -0.327 3.645 3.960 0.020 0.000 0.264 119 G C -0.019 174.954 174.900 0.123 0.000 0.975 119 G CA 0.484 45.577 45.100 -0.011 0.000 0.642 119 G HN 0.809 nan 8.290 nan 0.000 0.536 120 K N 0.201 120.674 120.400 0.121 0.000 2.270 120 K HA 0.441 4.774 4.320 0.020 0.000 0.276 120 K C 0.609 177.314 176.600 0.174 0.000 1.023 120 K CA -0.194 56.172 56.287 0.132 0.000 0.955 120 K CB 0.559 33.088 32.500 0.049 0.000 0.975 120 K HN 0.362 nan 8.250 nan 0.000 0.471 121 C N 7.319 126.646 119.300 0.045 0.000 2.322 121 C HA 0.260 4.732 4.460 0.020 0.000 0.343 121 C C 1.563 176.406 174.990 -0.245 0.000 1.190 121 C CA -0.696 58.117 59.018 -0.342 0.000 1.704 121 C CB -1.685 25.702 27.740 -0.590 0.000 2.293 121 C HN 0.989 nan 8.230 nan 0.000 0.523 122 L N 3.845 124.940 121.223 -0.214 0.000 2.109 122 L HA 0.132 4.484 4.340 0.020 0.000 0.207 122 L C 1.123 177.898 176.870 -0.159 0.000 1.086 122 L CA 1.240 56.002 54.840 -0.130 0.000 0.760 122 L CB -0.400 41.620 42.059 -0.065 0.000 0.910 122 L HN 0.594 nan 8.230 nan 0.000 0.437 123 K N -0.492 119.761 120.400 -0.244 0.000 2.546 123 K HA 0.406 4.738 4.320 0.020 0.000 0.264 123 K C -1.162 175.244 176.600 -0.324 0.000 0.937 123 K CA -0.324 55.830 56.287 -0.221 0.000 0.833 123 K CB 2.349 34.757 32.500 -0.153 0.000 1.378 123 K HN -0.317 nan 8.250 nan 0.000 0.432 124 T N 2.349 116.745 114.554 -0.263 0.000 2.791 124 T HA 0.448 4.810 4.350 0.020 0.000 0.288 124 T C -0.025 174.530 174.700 -0.243 0.000 0.999 124 T CA -0.618 61.313 62.100 -0.283 0.000 0.952 124 T CB 0.470 69.205 68.868 -0.221 0.000 0.938 124 T HN 0.230 nan 8.240 nan 0.000 0.444 125 L N 4.427 125.425 121.223 -0.374 0.000 2.268 125 L HA 0.442 4.794 4.340 0.020 0.000 0.289 125 L C 0.538 177.194 176.870 -0.356 0.000 1.064 125 L CA -0.421 54.074 54.840 -0.576 0.000 0.824 125 L CB 0.234 41.454 42.059 -1.399 0.000 1.202 125 L HN 0.333 nan 8.230 nan 0.000 0.433 126 K N 2.486 122.891 120.400 0.007 0.000 2.244 126 K HA 0.651 4.983 4.320 0.020 0.000 0.260 126 K C 0.481 177.298 176.600 0.362 0.000 0.951 126 K CA -0.253 56.128 56.287 0.157 0.000 0.826 126 K CB 2.446 35.000 32.500 0.089 0.000 1.108 126 K HN 0.775 nan 8.250 nan 0.000 0.433 127 G N 1.565 110.568 108.800 0.340 0.000 4.062 127 G HA2 -0.084 3.888 3.960 0.020 0.000 0.171 127 G HA3 -0.084 3.888 3.960 0.020 0.000 0.171 127 G C -0.155 174.802 174.900 0.094 0.000 0.858 127 G CA -0.402 44.808 45.100 0.184 0.000 0.924 127 G HN 0.523 nan 8.290 nan 0.000 0.359 128 H N 1.713 120.938 119.070 0.258 0.000 2.790 128 H HA 0.347 4.915 4.556 0.020 0.000 0.358 128 H C 1.369 176.759 175.328 0.105 0.000 1.103 128 H CA 1.174 57.324 56.048 0.170 0.000 1.426 128 H CB 1.710 31.599 29.762 0.212 0.000 1.424 128 H HN 0.315 nan 8.280 nan 0.000 0.599 129 S N 1.487 117.314 115.700 0.211 0.000 2.557 129 S HA 0.087 4.569 4.470 0.020 0.000 0.223 129 S C 0.657 175.287 174.600 0.050 0.000 0.969 129 S CA -0.431 57.830 58.200 0.102 0.000 0.927 129 S CB 0.378 63.615 63.200 0.061 0.000 0.806 129 S HN 0.552 nan 8.310 nan 0.000 0.489 130 N N -0.214 118.525 118.700 0.065 0.000 3.039 130 N HA 0.338 5.090 4.740 0.020 0.000 0.257 130 N C -1.750 173.759 175.510 -0.002 0.000 1.497 130 N CA -0.818 52.183 53.050 -0.081 0.000 0.861 130 N CB 0.494 38.928 38.487 -0.089 0.000 1.479 130 N HN 0.013 nan 8.380 nan 0.000 0.547 131 Y N -0.062 120.237 120.300 -0.001 0.000 2.904 131 Y HA 0.016 4.578 4.550 0.019 0.000 0.336 131 Y C 0.719 176.629 175.900 0.017 0.000 1.263 131 Y CA -0.130 57.932 58.100 -0.064 0.000 1.547 131 Y CB -0.199 38.082 38.460 -0.298 0.000 1.272 131 Y HN -0.007 nan 8.280 nan 0.000 0.596 132 V N 5.265 125.277 119.914 0.164 0.000 2.407 132 V HA 0.072 4.204 4.120 0.020 0.000 0.278 132 V C 0.401 176.601 176.094 0.177 0.000 1.037 132 V CA -0.356 61.990 62.300 0.077 0.000 0.900 132 V CB 0.763 32.618 31.823 0.052 0.000 0.983 132 V HN 0.863 nan 8.190 nan 0.000 0.459 133 F N 4.021 124.021 119.950 0.083 0.000 2.559 133 F HA 0.249 4.788 4.527 0.019 0.000 0.286 133 F C 0.999 176.869 175.800 0.117 0.000 1.108 133 F CA 0.122 58.204 58.000 0.135 0.000 1.436 133 F CB 0.670 39.830 39.000 0.267 0.000 1.130 133 F HN 0.621 nan 8.300 nan 0.000 0.584 134 C N -0.575 118.895 119.300 0.282 0.000 3.090 134 C HA 0.804 5.276 4.460 0.020 0.000 0.305 134 C C -0.579 174.524 174.990 0.187 0.000 1.292 134 C CA -1.355 57.798 59.018 0.224 0.000 1.482 134 C CB 0.859 28.773 27.740 0.290 0.000 1.897 134 C HN 0.521 nan 8.230 nan 0.000 0.469 135 C N 1.234 120.651 119.300 0.194 0.000 3.307 135 C HA 0.929 5.401 4.460 0.020 0.000 0.333 135 C C -1.475 173.642 174.990 0.212 0.000 1.291 135 C CA -0.299 58.818 59.018 0.164 0.000 1.273 135 C CB 1.269 29.058 27.740 0.083 0.000 1.580 135 C HN 1.161 nan 8.230 nan 0.000 0.481 136 N N -0.447 118.374 118.700 0.202 0.000 2.935 136 N HA 0.566 5.318 4.740 0.020 0.000 0.248 136 N C -1.892 173.807 175.510 0.316 0.000 1.276 136 N CA -0.330 52.915 53.050 0.324 0.000 0.906 136 N CB 1.565 40.327 38.487 0.459 0.000 1.564 136 N HN 0.736 nan 8.380 nan 0.000 0.500 137 F N 1.157 121.319 119.950 0.352 0.000 2.378 137 F HA 0.360 4.892 4.527 0.008 0.000 0.325 137 F C 1.353 177.281 175.800 0.215 0.000 1.097 137 F CA -0.525 57.631 58.000 0.260 0.000 1.079 137 F CB 0.827 39.937 39.000 0.182 0.000 1.240 137 F HN 0.415 nan 8.300 nan 0.000 0.519 138 N N 1.770 120.491 118.700 0.036 0.000 2.413 138 N HA 0.276 5.029 4.740 0.020 0.000 0.266 138 N C -2.430 172.993 175.510 -0.144 0.000 1.238 138 N CA -1.882 50.822 53.050 -0.577 0.000 0.972 138 N CB 0.049 37.652 38.487 -1.474 0.000 1.210 138 N HN 0.133 nan 8.380 nan 0.000 0.547 139 P HA -0.181 nan 4.420 nan 0.000 0.216 139 P C 0.813 178.083 177.300 -0.049 0.000 1.157 139 P CA 2.200 65.266 63.100 -0.056 0.000 0.880 139 P CB 0.051 31.708 31.700 -0.071 0.000 0.791 140 Q N -1.645 118.107 119.800 -0.080 0.000 2.444 140 Q HA 0.142 4.494 4.340 0.020 0.000 0.206 140 Q C 0.466 176.451 176.000 -0.025 0.000 0.948 140 Q CA 0.482 56.256 55.803 -0.048 0.000 0.946 140 Q CB -0.330 28.378 28.738 -0.050 0.000 1.027 140 Q HN -0.016 nan 8.270 nan 0.000 0.513 141 S N 1.806 117.507 115.700 0.001 0.000 3.587 141 S HA -0.154 4.328 4.470 0.020 0.000 0.337 141 S C 0.745 175.440 174.600 0.158 0.000 1.119 141 S CA 0.963 59.218 58.200 0.093 0.000 0.976 141 S CB -1.462 61.657 63.200 -0.135 0.000 0.922 141 S HN 0.827 nan 8.310 nan 0.000 0.503 142 N N 0.399 119.155 118.700 0.093 0.000 2.282 142 N HA 0.172 4.925 4.740 0.020 0.000 0.185 142 N C 0.230 175.811 175.510 0.118 0.000 1.099 142 N CA 0.106 53.212 53.050 0.092 0.000 0.878 142 N CB 0.234 38.741 38.487 0.034 0.000 0.993 142 N HN 0.532 nan 8.380 nan 0.000 0.481 143 L N 0.618 121.906 121.223 0.108 0.000 2.371 143 L HA 0.603 4.955 4.340 0.020 0.000 0.262 143 L C -0.796 176.194 176.870 0.199 0.000 1.006 143 L CA -0.932 53.986 54.840 0.131 0.000 0.818 143 L CB 2.606 44.697 42.059 0.053 0.000 1.354 143 L HN -0.155 nan 8.230 nan 0.000 0.415 144 I N 1.540 122.264 120.570 0.258 0.000 2.545 144 I HA 0.458 4.640 4.170 0.020 0.000 0.292 144 I C -0.914 175.468 176.117 0.443 0.000 1.040 144 I CA -0.781 60.641 61.300 0.202 0.000 1.068 144 I CB 2.659 40.599 38.000 -0.100 0.000 1.251 144 I HN 0.198 nan 8.210 nan 0.000 0.424 145 V N 5.914 126.074 119.914 0.410 0.000 2.581 145 V HA 0.772 4.904 4.120 0.020 0.000 0.303 145 V C -0.356 175.891 176.094 0.255 0.000 1.041 145 V CA -0.005 62.454 62.300 0.264 0.000 0.907 145 V CB 2.041 33.791 31.823 -0.122 0.000 0.994 145 V HN 0.864 nan 8.190 nan 0.000 0.442 146 S N 4.186 120.086 115.700 0.332 0.000 2.569 146 S HA 0.926 5.408 4.470 0.020 0.000 0.280 146 S C -0.368 174.406 174.600 0.289 0.000 1.111 146 S CA -0.235 58.178 58.200 0.355 0.000 0.887 146 S CB 1.835 65.385 63.200 0.584 0.000 1.095 146 S HN 1.419 nan 8.310 nan 0.000 0.476 147 G N -0.037 108.868 108.800 0.175 0.000 2.542 147 G HA2 0.668 4.640 3.960 0.020 0.000 0.311 147 G HA3 0.668 4.640 3.960 0.020 0.000 0.311 147 G C -0.959 173.936 174.900 -0.008 0.000 1.298 147 G CA -0.632 44.527 45.100 0.099 0.000 0.973 147 G HN 1.004 nan 8.290 nan 0.000 0.487 148 S N 0.397 116.046 115.700 -0.085 0.000 2.661 148 S HA 0.564 5.046 4.470 0.020 0.000 0.285 148 S C 0.064 174.736 174.600 0.121 0.000 1.138 148 S CA -0.583 57.574 58.200 -0.072 0.000 0.855 148 S CB 1.099 63.978 63.200 -0.534 0.000 1.136 148 S HN 0.318 nan 8.310 nan 0.000 0.484 149 F N 1.883 121.819 119.950 -0.024 0.000 2.546 149 F HA 0.058 4.597 4.527 0.019 0.000 0.298 149 F C 1.773 177.539 175.800 -0.057 0.000 1.120 149 F CA 1.130 59.105 58.000 -0.042 0.000 1.456 149 F CB -0.219 38.764 39.000 -0.030 0.000 1.088 149 F HN 0.740 nan 8.300 nan 0.000 0.572 150 D N -0.584 119.887 120.400 0.119 0.000 2.352 150 D HA -0.128 4.524 4.640 0.020 0.000 0.232 150 D C 0.457 176.791 176.300 0.056 0.000 1.055 150 D CA 0.509 54.559 54.000 0.082 0.000 0.891 150 D CB -0.773 40.105 40.800 0.130 0.000 0.897 150 D HN 0.460 nan 8.370 nan 0.000 0.529 151 E N -1.450 118.769 120.200 0.031 0.000 3.413 151 E HA -0.205 4.157 4.350 0.020 0.000 0.300 151 E C -0.371 176.269 176.600 0.066 0.000 0.891 151 E CA 0.853 57.274 56.400 0.035 0.000 1.050 151 E CB -2.115 27.598 29.700 0.021 0.000 1.534 151 E HN 0.563 nan 8.360 nan 0.000 0.436 152 S N -0.866 114.884 115.700 0.083 0.000 2.689 152 S HA 0.762 5.244 4.470 0.020 0.000 0.306 152 S C -0.177 174.482 174.600 0.098 0.000 1.104 152 S CA -0.764 57.469 58.200 0.055 0.000 0.973 152 S CB 2.824 66.057 63.200 0.055 0.000 1.121 152 S HN 0.063 nan 8.310 nan 0.000 0.523 153 V N 1.487 121.374 119.914 -0.045 0.000 2.487 153 V HA 0.589 4.721 4.120 0.020 0.000 0.298 153 V C -0.209 175.818 176.094 -0.112 0.000 1.028 153 V CA -0.650 61.615 62.300 -0.059 0.000 0.860 153 V CB 1.565 33.206 31.823 -0.303 0.000 0.991 153 V HN 0.898 nan 8.190 nan 0.000 0.427 154 R N 4.017 124.513 120.500 -0.008 0.000 2.711 154 R HA 0.740 5.092 4.340 0.020 0.000 0.284 154 R C -1.277 174.885 176.300 -0.229 0.000 0.968 154 R CA -0.747 55.178 56.100 -0.292 0.000 0.924 154 R CB 2.499 32.422 30.300 -0.627 0.000 1.162 154 R HN 0.584 nan 8.270 nan 0.000 0.465 155 I N 2.037 122.379 120.570 -0.379 0.000 2.389 155 I HA 0.372 4.555 4.170 0.020 0.000 0.288 155 I C -1.082 174.896 176.117 -0.231 0.000 0.999 155 I CA -0.598 60.639 61.300 -0.106 0.000 1.129 155 I CB 1.183 39.176 38.000 -0.011 0.000 1.288 155 I HN 0.382 nan 8.210 nan 0.000 0.444 156 W N 3.755 125.079 121.300 0.039 0.000 2.706 156 W HA 0.408 5.073 4.660 0.009 0.000 0.346 156 W C -0.331 176.205 176.519 0.028 0.000 1.071 156 W CA -0.763 56.589 57.345 0.012 0.000 1.206 156 W CB 0.653 30.106 29.460 -0.012 0.000 1.413 156 W HN 0.338 nan 8.180 nan 0.000 0.542 157 D N 0.641 121.194 120.400 0.255 0.000 2.295 157 D HA 0.219 4.871 4.640 0.020 0.000 0.248 157 D C 0.749 177.144 176.300 0.159 0.000 1.154 157 D CA -0.122 53.975 54.000 0.162 0.000 0.857 157 D CB 1.601 42.465 40.800 0.107 0.000 1.117 157 D HN 0.168 nan 8.370 nan 0.000 0.468 158 V N 4.965 124.969 119.914 0.150 0.000 2.287 158 V HA -0.242 3.890 4.120 0.020 0.000 0.248 158 V C 2.406 178.561 176.094 0.102 0.000 1.053 158 V CA 1.888 64.277 62.300 0.147 0.000 1.027 158 V CB -0.609 31.357 31.823 0.238 0.000 0.646 158 V HN 0.712 nan 8.190 nan 0.000 0.447 159 K N 0.416 120.868 120.400 0.087 0.000 2.009 159 K HA -0.241 4.091 4.320 0.020 0.000 0.210 159 K C 2.129 178.755 176.600 0.045 0.000 1.049 159 K CA 2.326 58.648 56.287 0.059 0.000 0.929 159 K CB -0.341 32.188 32.500 0.049 0.000 0.714 159 K HN 0.668 nan 8.250 nan 0.000 0.440 160 T N -3.687 110.898 114.554 0.053 0.000 3.051 160 T HA 0.174 4.536 4.350 0.020 0.000 0.255 160 T C 1.318 176.049 174.700 0.052 0.000 1.085 160 T CA 0.616 62.743 62.100 0.045 0.000 1.109 160 T CB 0.130 69.026 68.868 0.047 0.000 0.921 160 T HN 0.450 nan 8.240 nan 0.000 0.488 161 G N 1.530 110.374 108.800 0.073 0.000 2.160 161 G HA2 -0.279 3.693 3.960 0.020 0.000 0.251 161 G HA3 -0.279 3.693 3.960 0.020 0.000 0.251 161 G C -0.130 174.880 174.900 0.183 0.000 1.008 161 G CA 0.453 45.597 45.100 0.074 0.000 0.724 161 G HN 0.849 nan 8.290 nan 0.000 0.514 162 K N -0.316 120.203 120.400 0.198 0.000 2.138 162 K HA 0.536 4.868 4.320 0.020 0.000 0.263 162 K C 0.502 177.228 176.600 0.210 0.000 0.965 162 K CA -0.653 55.752 56.287 0.196 0.000 0.868 162 K CB 1.141 33.692 32.500 0.085 0.000 1.083 162 K HN 0.246 nan 8.250 nan 0.000 0.443 163 C N 5.906 125.231 119.300 0.042 0.000 2.576 163 C HA 0.222 4.694 4.460 0.020 0.000 0.401 163 C C 1.609 176.436 174.990 -0.272 0.000 1.314 163 C CA -0.480 58.275 59.018 -0.438 0.000 1.855 163 C CB -1.285 25.903 27.740 -0.921 0.000 2.537 163 C HN 0.939 nan 8.230 nan 0.000 0.578 164 L N 4.015 125.091 121.223 -0.246 0.000 2.202 164 L HA 0.225 4.577 4.340 0.020 0.000 0.205 164 L C 0.938 177.704 176.870 -0.174 0.000 1.083 164 L CA 0.968 55.722 54.840 -0.143 0.000 0.790 164 L CB -0.374 41.647 42.059 -0.063 0.000 0.942 164 L HN 0.661 nan 8.230 nan 0.000 0.452 165 K N -0.727 119.521 120.400 -0.254 0.000 2.546 165 K HA 0.450 4.782 4.320 0.020 0.000 0.264 165 K C -1.248 175.162 176.600 -0.315 0.000 0.937 165 K CA -0.510 55.640 56.287 -0.228 0.000 0.833 165 K CB 2.316 34.727 32.500 -0.149 0.000 1.378 165 K HN -0.326 nan 8.250 nan 0.000 0.432 166 T N 2.366 116.759 114.554 -0.268 0.000 2.809 166 T HA 0.415 4.777 4.350 0.020 0.000 0.284 166 T C -0.575 173.980 174.700 -0.242 0.000 0.992 166 T CA -0.703 61.229 62.100 -0.281 0.000 0.957 166 T CB 0.426 69.144 68.868 -0.251 0.000 0.942 166 T HN 0.276 nan 8.240 nan 0.000 0.439 167 L N 5.612 126.650 121.223 -0.308 0.000 2.272 167 L HA 0.418 4.770 4.340 0.020 0.000 0.289 167 L C -1.885 174.776 176.870 -0.348 0.000 1.032 167 L CA -2.320 52.275 54.840 -0.407 0.000 0.810 167 L CB 1.377 42.964 42.059 -0.787 0.000 1.205 167 L HN 0.352 nan 8.230 nan 0.000 0.422 168 P HA 0.090 nan 4.420 nan 0.000 0.230 168 P C 0.566 177.799 177.300 -0.113 0.000 1.791 168 P CA -0.107 62.923 63.100 -0.117 0.000 1.020 168 P CB 0.908 32.577 31.700 -0.052 0.000 1.977 169 A N 1.866 124.539 122.820 -0.244 0.000 1.902 169 A HA -0.088 4.244 4.320 0.020 0.000 0.217 169 A C 1.053 178.458 177.584 -0.298 0.000 1.181 169 A CA 1.232 53.123 52.037 -0.243 0.000 0.623 169 A CB -0.543 18.230 19.000 -0.378 0.000 0.818 169 A HN 0.455 nan 8.150 nan 0.000 0.443 170 H N -2.738 116.376 119.070 0.072 0.000 2.959 170 H HA 0.403 4.970 4.556 0.019 0.000 0.296 170 H C -0.120 175.216 175.328 0.013 0.000 1.421 170 H CA 0.141 56.222 56.048 0.055 0.000 1.206 170 H CB 1.147 30.926 29.762 0.027 0.000 1.891 170 H HN 0.266 nan 8.280 nan 0.000 0.573 171 S N -0.079 115.710 115.700 0.149 0.000 2.664 171 S HA 0.292 4.774 4.470 0.020 0.000 0.245 171 S C -0.236 174.371 174.600 0.012 0.000 1.019 171 S CA -0.387 57.846 58.200 0.055 0.000 0.996 171 S CB 0.351 63.574 63.200 0.038 0.000 0.878 171 S HN 0.459 nan 8.310 nan 0.000 0.493 172 D N 0.688 121.090 120.400 0.002 0.000 2.671 172 D HA 0.369 5.021 4.640 0.020 0.000 0.273 172 D C -3.280 172.925 176.300 -0.160 0.000 1.264 172 D CA -1.455 52.486 54.000 -0.099 0.000 0.788 172 D CB 1.622 42.378 40.800 -0.074 0.000 1.324 172 D HN -0.121 nan 8.370 nan 0.000 0.424 173 P HA -0.006 nan 4.420 nan 0.000 0.264 173 P C -0.332 176.803 177.300 -0.276 0.000 1.179 173 P CA -0.016 62.793 63.100 -0.484 0.000 0.763 173 P CB 0.506 31.452 31.700 -1.256 0.000 0.806 174 V N 3.371 123.164 119.914 -0.201 0.000 2.408 174 V HA 0.036 4.168 4.120 0.020 0.000 0.267 174 V C 1.501 177.489 176.094 -0.176 0.000 1.047 174 V CA 0.613 62.809 62.300 -0.174 0.000 0.937 174 V CB 0.588 32.399 31.823 -0.021 0.000 0.999 174 V HN 0.685 nan 8.190 nan 0.000 0.472 175 S N 3.379 118.932 115.700 -0.244 0.000 2.478 175 S HA 0.457 4.939 4.470 0.020 0.000 0.222 175 S C 0.646 175.313 174.600 0.111 0.000 1.008 175 S CA 0.389 58.484 58.200 -0.176 0.000 0.928 175 S CB 0.303 63.309 63.200 -0.323 0.000 0.781 175 S HN 1.225 nan 8.310 nan 0.000 0.518 176 A N 0.511 123.330 122.820 -0.001 0.000 2.605 176 A HA 0.665 4.997 4.320 0.020 0.000 0.294 176 A C -1.128 176.446 177.584 -0.017 0.000 1.062 176 A CA -0.443 51.593 52.037 -0.002 0.000 0.682 176 A CB 1.281 20.153 19.000 -0.213 0.000 1.278 176 A HN 1.100 nan 8.150 nan 0.000 0.410 177 V N -0.652 119.286 119.914 0.040 0.000 2.888 177 V HA 0.892 5.024 4.120 0.020 0.000 0.309 177 V C -0.769 175.408 176.094 0.138 0.000 1.114 177 V CA -0.417 61.911 62.300 0.048 0.000 0.940 177 V CB 1.617 33.463 31.823 0.039 0.000 1.021 177 V HN 1.339 nan 8.190 nan 0.000 0.426 178 H N 2.727 121.781 119.070 -0.027 0.000 3.085 178 H HA 0.570 5.139 4.556 0.022 0.000 0.356 178 H C -2.093 173.328 175.328 0.154 0.000 1.178 178 H CA -0.539 55.572 56.048 0.105 0.000 1.214 178 H CB 2.140 31.989 29.762 0.144 0.000 1.881 178 H HN 0.659 nan 8.280 nan 0.000 0.538 179 F N 3.134 122.971 119.950 -0.188 0.000 2.379 179 F HA 0.117 4.667 4.527 0.038 0.000 0.332 179 F C 1.181 176.750 175.800 -0.384 0.000 1.096 179 F CA -0.329 57.576 58.000 -0.157 0.000 1.105 179 F CB 0.874 39.819 39.000 -0.093 0.000 1.189 179 F HN 0.588 nan 8.300 nan 0.000 0.515 180 N N 1.993 120.519 118.700 -0.291 0.000 2.364 180 N HA 0.171 4.923 4.740 0.020 0.000 0.264 180 N C 0.901 176.209 175.510 -0.337 0.000 1.263 180 N CA -0.382 52.179 53.050 -0.815 0.000 0.959 180 N CB 0.285 37.919 38.487 -1.421 0.000 1.204 180 N HN 0.573 nan 8.380 nan 0.000 0.550 181 R N -0.850 119.472 120.500 -0.297 0.000 2.103 181 R HA -0.161 4.191 4.340 0.020 0.000 0.242 181 R C 0.640 176.872 176.300 -0.112 0.000 1.142 181 R CA 2.164 58.178 56.100 -0.143 0.000 0.960 181 R CB -0.294 29.937 30.300 -0.116 0.000 0.858 181 R HN 0.791 nan 8.270 nan 0.000 0.439 182 D N -1.939 118.383 120.400 -0.130 0.000 2.369 182 D HA 0.038 4.690 4.640 0.020 0.000 0.211 182 D C 1.024 177.271 176.300 -0.088 0.000 1.077 182 D CA 0.815 54.760 54.000 -0.092 0.000 0.842 182 D CB 0.531 41.285 40.800 -0.075 0.000 0.947 182 D HN 0.298 nan 8.370 nan 0.000 0.509 183 G N 1.000 109.748 108.800 -0.087 0.000 2.184 183 G HA2 -0.388 3.584 3.960 0.020 0.000 0.264 183 G HA3 -0.388 3.584 3.960 0.020 0.000 0.264 183 G C 1.141 176.089 174.900 0.080 0.000 0.975 183 G CA 0.931 46.004 45.100 -0.045 0.000 0.642 183 G HN 0.625 nan 8.290 nan 0.000 0.536 184 S N -0.931 114.783 115.700 0.023 0.000 2.522 184 S HA 0.508 4.991 4.470 0.020 0.000 0.227 184 S C 0.893 175.545 174.600 0.086 0.000 0.986 184 S CA 0.715 58.946 58.200 0.051 0.000 0.929 184 S CB 0.244 63.449 63.200 0.008 0.000 0.769 184 S HN 0.630 nan 8.310 nan 0.000 0.529 185 L N 0.676 121.935 121.223 0.059 0.000 2.354 185 L HA 0.671 5.023 4.340 0.020 0.000 0.264 185 L C -0.859 176.092 176.870 0.135 0.000 1.008 185 L CA -0.983 53.894 54.840 0.063 0.000 0.819 185 L CB 2.065 44.064 42.059 -0.100 0.000 1.339 185 L HN 0.101 nan 8.230 nan 0.000 0.420 186 I N 1.764 122.435 120.570 0.168 0.000 2.498 186 I HA 0.445 4.627 4.170 0.020 0.000 0.290 186 I C -0.900 175.375 176.117 0.264 0.000 1.032 186 I CA -0.823 60.524 61.300 0.078 0.000 1.073 186 I CB 2.625 40.559 38.000 -0.111 0.000 1.251 186 I HN 0.206 nan 8.210 nan 0.000 0.426 187 V N 6.012 126.045 119.914 0.199 0.000 2.513 187 V HA 0.737 4.870 4.120 0.020 0.000 0.299 187 V C -0.229 175.903 176.094 0.063 0.000 1.035 187 V CA 0.008 62.325 62.300 0.027 0.000 0.889 187 V CB 1.960 33.525 31.823 -0.431 0.000 0.988 187 V HN 0.870 nan 8.190 nan 0.000 0.440 188 S N 4.438 120.235 115.700 0.162 0.000 2.599 188 S HA 0.905 5.387 4.470 0.020 0.000 0.294 188 S C -0.539 174.105 174.600 0.075 0.000 1.094 188 S CA -0.221 58.084 58.200 0.176 0.000 0.931 188 S CB 1.973 65.424 63.200 0.418 0.000 1.093 188 S HN 1.454 nan 8.310 nan 0.000 0.488 189 S N 0.349 115.981 115.700 -0.113 0.000 2.599 189 S HA 0.893 5.375 4.470 0.020 0.000 0.287 189 S C -0.624 173.669 174.600 -0.512 0.000 1.105 189 S CA -0.668 57.368 58.200 -0.273 0.000 0.899 189 S CB 1.533 64.581 63.200 -0.252 0.000 1.100 189 S HN 1.403 nan 8.310 nan 0.000 0.482 190 S N -0.372 114.989 115.700 -0.564 0.000 2.570 190 S HA 0.495 4.977 4.470 0.020 0.000 0.270 190 S C -0.637 173.756 174.600 -0.345 0.000 1.149 190 S CA -0.642 57.226 58.200 -0.552 0.000 0.837 190 S CB 0.549 63.210 63.200 -0.899 0.000 1.124 190 S HN 0.677 nan 8.310 nan 0.000 0.465 191 Y N 1.433 121.545 120.300 -0.313 0.000 2.569 191 Y HA -0.076 4.485 4.550 0.020 0.000 0.293 191 Y C 1.982 177.784 175.900 -0.162 0.000 1.144 191 Y CA 1.686 59.645 58.100 -0.233 0.000 1.321 191 Y CB -0.067 38.227 38.460 -0.277 0.000 0.982 191 Y HN 0.787 nan 8.280 nan 0.000 0.558 192 D N -1.462 118.926 120.400 -0.019 0.000 2.378 192 D HA 0.016 4.669 4.640 0.020 0.000 0.227 192 D C 1.867 178.166 176.300 -0.002 0.000 1.012 192 D CA 0.963 54.968 54.000 0.008 0.000 0.905 192 D CB -0.410 40.425 40.800 0.057 0.000 0.895 192 D HN 0.293 nan 8.370 nan 0.000 0.532 193 G N -0.441 108.331 108.800 -0.047 0.000 2.176 193 G HA2 -0.235 3.737 3.960 0.020 0.000 0.253 193 G HA3 -0.235 3.737 3.960 0.020 0.000 0.253 193 G C 0.004 174.878 174.900 -0.043 0.000 0.979 193 G CA 0.320 45.394 45.100 -0.044 0.000 0.641 193 G HN 0.415 nan 8.290 nan 0.000 0.530 194 L N -0.282 120.926 121.223 -0.025 0.000 2.334 194 L HA 0.722 5.075 4.340 0.020 0.000 0.272 194 L C 0.129 176.991 176.870 -0.014 0.000 1.020 194 L CA -1.139 53.703 54.840 0.003 0.000 0.812 194 L CB 2.120 44.247 42.059 0.113 0.000 1.264 194 L HN 0.147 nan 8.230 nan 0.000 0.439 195 C N 1.757 121.005 119.300 -0.088 0.000 2.340 195 C HA 0.589 5.061 4.460 0.020 0.000 0.323 195 C C 0.038 174.958 174.990 -0.116 0.000 1.260 195 C CA -0.623 58.315 59.018 -0.134 0.000 1.464 195 C CB 1.241 28.778 27.740 -0.338 0.000 2.156 195 C HN 0.766 nan 8.230 nan 0.000 0.476 196 R N 2.489 122.975 120.500 -0.024 0.000 2.750 196 R HA 0.757 5.109 4.340 0.020 0.000 0.281 196 R C -1.521 174.598 176.300 -0.303 0.000 0.972 196 R CA -0.718 55.234 56.100 -0.247 0.000 0.912 196 R CB 1.872 31.939 30.300 -0.388 0.000 1.187 196 R HN 0.470 nan 8.270 nan 0.000 0.464 197 I N 1.541 121.843 120.570 -0.446 0.000 2.404 197 I HA 0.366 4.548 4.170 0.020 0.000 0.293 197 I C -1.022 174.835 176.117 -0.434 0.000 0.992 197 I CA -0.352 60.810 61.300 -0.230 0.000 1.149 197 I CB 1.065 39.087 38.000 0.037 0.000 1.315 197 I HN 0.406 nan 8.210 nan 0.000 0.446 198 W N 3.472 124.786 121.300 0.023 0.000 2.689 198 W HA 0.462 5.134 4.660 0.020 0.000 0.340 198 W C -0.312 176.224 176.519 0.029 0.000 1.060 198 W CA -0.751 56.601 57.345 0.012 0.000 1.218 198 W CB 0.813 30.260 29.460 -0.021 0.000 1.410 198 W HN 0.370 nan 8.180 nan 0.000 0.528 199 D N 0.684 121.235 120.400 0.252 0.000 2.325 199 D HA 0.160 4.812 4.640 0.020 0.000 0.251 199 D C 1.101 177.509 176.300 0.180 0.000 1.196 199 D CA 0.388 54.490 54.000 0.170 0.000 0.866 199 D CB 1.277 42.151 40.800 0.123 0.000 1.101 199 D HN 0.327 nan 8.370 nan 0.000 0.476 200 T N 2.735 117.394 114.554 0.175 0.000 2.684 200 T HA -0.208 4.155 4.350 0.020 0.000 0.267 200 T C 1.809 176.585 174.700 0.128 0.000 1.036 200 T CA 1.514 63.728 62.100 0.190 0.000 1.148 200 T CB -0.210 68.823 68.868 0.274 0.000 0.863 200 T HN 0.565 nan 8.240 nan 0.000 0.436 201 A N 1.620 124.499 122.820 0.099 0.000 1.873 201 A HA -0.055 4.277 4.320 0.020 0.000 0.215 201 A C 2.582 180.200 177.584 0.055 0.000 1.186 201 A CA 2.032 54.108 52.037 0.066 0.000 0.616 201 A CB -0.695 18.336 19.000 0.051 0.000 0.823 201 A HN 0.597 nan 8.150 nan 0.000 0.442 202 S N -2.459 113.281 115.700 0.066 0.000 2.470 202 S HA 0.370 4.853 4.470 0.020 0.000 0.222 202 S C 1.558 176.201 174.600 0.071 0.000 1.024 202 S CA 1.228 59.464 58.200 0.059 0.000 0.931 202 S CB -0.148 63.088 63.200 0.060 0.000 0.791 202 S HN 1.954 nan 8.310 nan 0.000 0.513 203 G N 1.048 109.913 108.800 0.109 0.000 2.159 203 G HA2 -0.311 3.661 3.960 0.020 0.000 0.256 203 G HA3 -0.311 3.661 3.960 0.020 0.000 0.256 203 G C -0.138 174.917 174.900 0.257 0.000 0.977 203 G CA 0.327 45.506 45.100 0.132 0.000 0.652 203 G HN 0.839 nan 8.290 nan 0.000 0.531 204 Q N -0.084 119.844 119.800 0.213 0.000 2.327 204 Q HA 0.452 4.804 4.340 0.020 0.000 0.254 204 Q C 0.703 176.812 176.000 0.181 0.000 0.952 204 Q CA -0.313 55.604 55.803 0.189 0.000 0.884 204 Q CB 0.816 29.606 28.738 0.087 0.000 1.224 204 Q HN 0.591 nan 8.270 nan 0.000 0.422 205 C N 6.337 125.641 119.300 0.006 0.000 2.540 205 C HA 0.249 4.721 4.460 0.020 0.000 0.377 205 C C 1.255 176.062 174.990 -0.305 0.000 1.274 205 C CA -0.482 58.217 59.018 -0.531 0.000 1.718 205 C CB -1.488 25.801 27.740 -0.752 0.000 2.391 205 C HN 0.996 nan 8.230 nan 0.000 0.565 206 L N 3.947 125.008 121.223 -0.269 0.000 2.477 206 L HA 0.293 4.645 4.340 0.020 0.000 0.220 206 L C 0.938 177.734 176.870 -0.123 0.000 1.106 206 L CA 0.555 55.326 54.840 -0.114 0.000 0.851 206 L CB -0.488 41.577 42.059 0.009 0.000 0.994 206 L HN 0.692 nan 8.230 nan 0.000 0.462 207 K N -0.746 119.524 120.400 -0.216 0.000 2.622 207 K HA 0.299 4.632 4.320 0.020 0.000 0.273 207 K C -1.458 174.994 176.600 -0.247 0.000 0.957 207 K CA -0.375 55.809 56.287 -0.171 0.000 0.861 207 K CB 2.091 34.553 32.500 -0.063 0.000 1.405 207 K HN -0.331 nan 8.250 nan 0.000 0.406 208 T N 3.532 117.964 114.554 -0.203 0.000 2.809 208 T HA 0.480 4.842 4.350 0.020 0.000 0.284 208 T C -0.979 173.604 174.700 -0.195 0.000 0.992 208 T CA -0.586 61.391 62.100 -0.205 0.000 0.957 208 T CB 0.458 69.227 68.868 -0.166 0.000 0.942 208 T HN 0.295 nan 8.240 nan 0.000 0.439 209 L N 4.765 125.820 121.223 -0.279 0.000 2.313 209 L HA 0.751 5.103 4.340 0.020 0.000 0.283 209 L C -0.576 176.044 176.870 -0.416 0.000 1.013 209 L CA -0.901 53.670 54.840 -0.449 0.000 0.816 209 L CB 1.709 43.274 42.059 -0.824 0.000 1.236 209 L HN 0.567 nan 8.230 nan 0.000 0.419 210 I N 1.258 121.695 120.570 -0.222 0.000 2.787 210 I HA 0.345 4.527 4.170 0.020 0.000 0.294 210 I C -1.394 174.874 176.117 0.251 0.000 1.365 210 I CA -0.327 60.966 61.300 -0.012 0.000 1.029 210 I CB 2.597 40.591 38.000 -0.009 0.000 1.313 210 I HN 0.521 nan 8.210 nan 0.000 0.431 211 D N 3.294 123.893 120.400 0.332 0.000 2.530 211 D HA 0.148 4.801 4.640 0.020 0.000 0.282 211 D C 0.689 177.063 176.300 0.125 0.000 1.204 211 D CA 0.241 54.411 54.000 0.283 0.000 1.093 211 D CB 0.775 41.715 40.800 0.235 0.000 1.154 211 D HN 0.662 nan 8.370 nan 0.000 0.593 212 D N -0.796 119.645 120.400 0.069 0.000 2.351 212 D HA -0.147 4.505 4.640 0.020 0.000 0.216 212 D C 0.010 176.327 176.300 0.029 0.000 0.968 212 D CA 0.665 54.686 54.000 0.035 0.000 0.899 212 D CB 0.250 41.056 40.800 0.010 0.000 0.907 212 D HN 0.132 nan 8.370 nan 0.000 0.514 213 D N 0.145 120.567 120.400 0.036 0.000 2.477 213 D HA 0.139 4.791 4.640 0.020 0.000 0.234 213 D C -0.375 175.943 176.300 0.030 0.000 1.048 213 D CA -0.742 53.273 54.000 0.024 0.000 0.959 213 D CB 1.282 42.091 40.800 0.014 0.000 1.408 213 D HN -0.025 nan 8.370 nan 0.000 0.496 214 N N 0.640 119.349 118.700 0.016 0.000 2.535 214 N HA 0.199 4.951 4.740 0.020 0.000 0.294 214 N C -2.525 172.985 175.510 0.000 0.000 1.408 214 N CA -0.936 52.120 53.050 0.011 0.000 0.927 214 N CB 0.206 38.697 38.487 0.007 0.000 1.276 214 N HN 0.167 nan 8.380 nan 0.000 0.505 215 P HA 0.320 nan 4.420 nan 0.000 0.272 215 P C -2.770 174.506 177.300 -0.039 0.000 1.230 215 P CA -0.952 62.139 63.100 -0.015 0.000 0.788 215 P CB 0.005 31.696 31.700 -0.015 0.000 0.949 216 P HA 0.015 nan 4.420 nan 0.000 0.266 216 P C -0.504 176.677 177.300 -0.199 0.000 1.195 216 P CA 0.246 63.264 63.100 -0.137 0.000 0.768 216 P CB 0.237 31.853 31.700 -0.141 0.000 0.838 217 V N 3.115 122.884 119.914 -0.243 0.000 2.364 217 V HA 0.085 4.217 4.120 0.020 0.000 0.272 217 V C 1.299 177.199 176.094 -0.323 0.000 1.036 217 V CA 0.365 62.538 62.300 -0.211 0.000 0.880 217 V CB 0.690 32.401 31.823 -0.186 0.000 0.991 217 V HN 0.665 nan 8.190 nan 0.000 0.460 218 S N 3.792 119.350 115.700 -0.238 0.000 2.524 218 S HA 0.305 4.787 4.470 0.020 0.000 0.216 218 S C -0.121 174.468 174.600 -0.018 0.000 0.987 218 S CA -0.056 58.004 58.200 -0.233 0.000 0.909 218 S CB 0.082 63.189 63.200 -0.155 0.000 0.781 218 S HN 0.633 nan 8.310 nan 0.000 0.521 219 F N 0.867 120.715 119.950 -0.170 0.000 2.708 219 F HA 0.530 5.069 4.527 0.020 0.000 0.309 219 F C -1.930 173.816 175.800 -0.090 0.000 1.120 219 F CA -0.913 57.004 58.000 -0.138 0.000 0.978 219 F CB 1.505 40.419 39.000 -0.145 0.000 1.283 219 F HN 0.149 nan 8.300 nan 0.000 0.439 220 V N 1.732 120.950 119.914 -1.160 0.000 3.147 220 V HA 0.892 5.024 4.120 0.020 0.000 0.299 220 V C -1.731 173.813 176.094 -0.917 0.000 1.302 220 V CA -0.805 61.043 62.300 -0.753 0.000 1.015 220 V CB 1.824 33.402 31.823 -0.408 0.000 1.086 220 V HN 1.180 nan 8.190 nan 0.000 0.437 221 K N 1.829 121.980 120.400 -0.414 0.000 2.622 221 K HA 0.549 4.881 4.320 0.020 0.000 0.273 221 K C -2.010 174.672 176.600 0.136 0.000 0.957 221 K CA -0.752 55.421 56.287 -0.189 0.000 0.861 221 K CB 1.557 33.907 32.500 -0.249 0.000 1.405 221 K HN 0.528 nan 8.250 nan 0.000 0.406 222 F N 2.072 122.300 119.950 0.465 0.000 2.459 222 F HA 0.189 4.729 4.527 0.022 0.000 0.346 222 F C 1.285 177.227 175.800 0.237 0.000 1.128 222 F CA 0.488 58.682 58.000 0.323 0.000 1.268 222 F CB 1.305 40.441 39.000 0.227 0.000 1.161 222 F HN 0.671 nan 8.300 nan 0.000 0.583 223 S N 2.402 118.243 115.700 0.235 0.000 2.600 223 S HA 0.216 4.699 4.470 0.020 0.000 0.265 223 S C -1.934 172.535 174.600 -0.219 0.000 1.325 223 S CA -1.022 56.889 58.200 -0.482 0.000 1.002 223 S CB 0.910 63.891 63.200 -0.365 0.000 0.921 223 S HN 0.390 nan 8.310 nan 0.000 0.554 224 P HA -0.139 nan 4.420 nan 0.000 0.216 224 P C 0.802 178.069 177.300 -0.056 0.000 1.150 224 P CA 1.556 64.599 63.100 -0.096 0.000 0.843 224 P CB -0.262 31.385 31.700 -0.088 0.000 0.787 225 N N -1.877 116.773 118.700 -0.083 0.000 2.398 225 N HA 0.092 4.844 4.740 0.020 0.000 0.188 225 N C 1.247 176.703 175.510 -0.090 0.000 1.122 225 N CA 0.847 53.854 53.050 -0.071 0.000 0.866 225 N CB -1.091 37.355 38.487 -0.068 0.000 0.970 225 N HN 0.153 nan 8.380 nan 0.000 0.462 226 G N 0.235 108.996 108.800 -0.065 0.000 2.189 226 G HA2 -0.384 3.588 3.960 0.020 0.000 0.267 226 G HA3 -0.384 3.588 3.960 0.020 0.000 0.267 226 G C 0.946 175.828 174.900 -0.029 0.000 0.975 226 G CA 0.728 45.791 45.100 -0.062 0.000 0.644 226 G HN 0.474 nan 8.290 nan 0.000 0.537 227 K N -1.256 119.037 120.400 -0.178 0.000 2.243 227 K HA 0.177 4.510 4.320 0.020 0.000 0.201 227 K C 0.501 176.946 176.600 -0.259 0.000 1.051 227 K CA 0.845 56.928 56.287 -0.342 0.000 0.970 227 K CB 0.161 32.187 32.500 -0.791 0.000 0.755 227 K HN 0.512 nan 8.250 nan 0.000 0.465 228 Y N -0.226 120.247 120.300 0.288 0.000 2.621 228 Y HA 0.489 5.052 4.550 0.021 0.000 0.334 228 Y C -0.048 176.058 175.900 0.342 0.000 1.074 228 Y CA -1.347 56.952 58.100 0.331 0.000 1.149 228 Y CB 1.141 39.788 38.460 0.311 0.000 1.302 228 Y HN -0.241 nan 8.280 nan 0.000 0.501 229 I N 2.239 123.106 120.570 0.494 0.000 2.499 229 I HA 0.257 4.439 4.170 0.020 0.000 0.288 229 I C -1.496 174.846 176.117 0.376 0.000 1.048 229 I CA -0.832 60.608 61.300 0.234 0.000 1.062 229 I CB 1.930 39.903 38.000 -0.045 0.000 1.238 229 I HN 0.294 nan 8.210 nan 0.000 0.426 230 L N 7.226 128.661 121.223 0.354 0.000 2.264 230 L HA 0.801 5.153 4.340 0.020 0.000 0.289 230 L C -0.272 176.708 176.870 0.183 0.000 1.044 230 L CA 0.058 55.067 54.840 0.281 0.000 0.807 230 L CB 1.002 43.142 42.059 0.136 0.000 1.192 230 L HN 0.674 nan 8.230 nan 0.000 0.425 231 A N 4.527 127.480 122.820 0.222 0.000 2.371 231 A HA 0.934 5.266 4.320 0.020 0.000 0.311 231 A C -0.865 176.820 177.584 0.168 0.000 1.068 231 A CA -0.184 51.944 52.037 0.152 0.000 0.744 231 A CB 1.375 20.447 19.000 0.120 0.000 1.239 231 A HN 1.012 nan 8.150 nan 0.000 0.435 232 A N 1.557 124.468 122.820 0.152 0.000 2.324 232 A HA 0.869 5.202 4.320 0.020 0.000 0.330 232 A C 0.168 177.787 177.584 0.059 0.000 1.165 232 A CA -0.038 52.074 52.037 0.126 0.000 0.813 232 A CB 0.703 19.799 19.000 0.160 0.000 1.197 232 A HN 1.507 nan 8.150 nan 0.000 0.484 233 T N -0.170 114.409 114.554 0.043 0.000 2.907 233 T HA 0.531 4.893 4.350 0.020 0.000 0.292 233 T C 0.122 174.806 174.700 -0.025 0.000 1.043 233 T CA -0.663 61.433 62.100 -0.008 0.000 1.003 233 T CB 1.028 69.904 68.868 0.014 0.000 1.084 233 T HN 0.391 nan 8.240 nan 0.000 0.483 234 L N 2.189 123.377 121.223 -0.059 0.000 2.873 234 L HA 0.174 4.526 4.340 0.020 0.000 0.252 234 L C 0.391 177.231 176.870 -0.049 0.000 1.266 234 L CA 0.131 54.937 54.840 -0.056 0.000 1.111 234 L CB -0.855 41.166 42.059 -0.063 0.000 1.440 234 L HN 0.771 nan 8.230 nan 0.000 0.427 235 D N -1.859 118.512 120.400 -0.049 0.000 2.804 235 D HA 0.009 4.661 4.640 0.020 0.000 0.308 235 D C 0.089 176.341 176.300 -0.079 0.000 1.371 235 D CA -0.607 53.363 54.000 -0.051 0.000 0.823 235 D CB -0.159 40.624 40.800 -0.030 0.000 1.126 235 D HN 0.070 nan 8.370 nan 0.000 0.467 236 N N -0.024 118.593 118.700 -0.138 0.000 2.754 236 N HA -0.129 4.623 4.740 0.020 0.000 0.248 236 N C -0.888 174.516 175.510 -0.176 0.000 1.093 236 N CA 1.172 54.044 53.050 -0.297 0.000 0.699 236 N CB -1.794 36.542 38.487 -0.252 0.000 1.016 236 N HN 0.397 nan 8.380 nan 0.000 0.552 237 T N 0.436 114.981 114.554 -0.015 0.000 2.912 237 T HA 0.677 5.039 4.350 0.020 0.000 0.299 237 T C 0.130 174.892 174.700 0.103 0.000 1.052 237 T CA -0.567 61.580 62.100 0.079 0.000 0.996 237 T CB 2.516 71.391 68.868 0.012 0.000 1.070 237 T HN 0.083 nan 8.240 nan 0.000 0.465 238 L N 2.408 123.652 121.223 0.036 0.000 2.365 238 L HA 0.649 5.001 4.340 0.020 0.000 0.273 238 L C -0.403 176.490 176.870 0.038 0.000 1.000 238 L CA -0.800 54.038 54.840 -0.003 0.000 0.819 238 L CB 1.827 43.751 42.059 -0.226 0.000 1.284 238 L HN 0.436 nan 8.230 nan 0.000 0.418 239 K N 3.234 123.693 120.400 0.099 0.000 2.464 239 K HA 0.527 4.859 4.320 0.020 0.000 0.253 239 K C -1.594 175.092 176.600 0.143 0.000 0.933 239 K CA -0.896 55.406 56.287 0.024 0.000 0.801 239 K CB 3.031 35.490 32.500 -0.068 0.000 1.271 239 K HN 0.208 nan 8.250 nan 0.000 0.430 240 L N 2.962 124.213 121.223 0.046 0.000 2.265 240 L HA 0.448 4.801 4.340 0.020 0.000 0.289 240 L C -1.688 175.221 176.870 0.066 0.000 1.033 240 L CA -0.114 54.821 54.840 0.159 0.000 0.814 240 L CB 0.282 42.414 42.059 0.123 0.000 1.203 240 L HN 0.504 nan 8.230 nan 0.000 0.423 241 W N 3.630 125.018 121.300 0.147 0.000 2.496 241 W HA 0.336 5.009 4.660 0.021 0.000 0.327 241 W C 0.092 176.794 176.519 0.305 0.000 1.086 241 W CA -0.419 57.022 57.345 0.160 0.000 1.222 241 W CB 1.003 30.538 29.460 0.125 0.000 1.304 241 W HN 0.440 nan 8.180 nan 0.000 0.547 242 D N 2.614 123.316 120.400 0.504 0.000 2.339 242 D HA -0.069 4.583 4.640 0.020 0.000 0.241 242 D C 0.686 177.228 176.300 0.403 0.000 1.183 242 D CA -0.110 54.191 54.000 0.501 0.000 0.859 242 D CB 0.599 41.601 40.800 0.336 0.000 1.067 242 D HN 0.474 nan 8.370 nan 0.000 0.484 243 Y N 4.335 124.810 120.300 0.292 0.000 2.070 243 Y HA -0.317 4.246 4.550 0.023 0.000 0.280 243 Y C 2.342 178.330 175.900 0.147 0.000 1.148 243 Y CA 2.597 60.823 58.100 0.209 0.000 1.125 243 Y CB -0.626 37.985 38.460 0.251 0.000 0.975 243 Y HN 0.480 nan 8.280 nan 0.000 0.492 244 S N 0.114 115.679 115.700 -0.225 0.000 2.359 244 S HA -0.257 4.225 4.470 0.020 0.000 0.223 244 S C 1.883 176.368 174.600 -0.192 0.000 1.039 244 S CA 1.773 59.783 58.200 -0.316 0.000 1.042 244 S CB -0.670 62.483 63.200 -0.079 0.000 0.915 244 S HN 0.588 nan 8.310 nan 0.000 0.439 245 K N 0.999 121.375 120.400 -0.040 0.000 2.432 245 K HA 0.188 4.520 4.320 0.020 0.000 0.196 245 K C 1.241 177.859 176.600 0.030 0.000 1.038 245 K CA 0.409 56.697 56.287 0.002 0.000 0.986 245 K CB -0.561 31.969 32.500 0.050 0.000 0.782 245 K HN 0.631 nan 8.250 nan 0.000 0.485 246 G N 3.101 111.935 108.800 0.057 0.000 2.273 246 G HA2 -0.315 3.657 3.960 0.020 0.000 0.280 246 G HA3 -0.315 3.657 3.960 0.020 0.000 0.280 246 G C -0.337 174.759 174.900 0.326 0.000 1.047 246 G CA 0.985 46.172 45.100 0.146 0.000 0.869 246 G HN 0.462 nan 8.290 nan 0.000 0.502 247 K N -1.732 118.867 120.400 0.331 0.000 2.477 247 K HA 0.684 5.016 4.320 0.020 0.000 0.255 247 K C -0.098 176.461 176.600 -0.069 0.000 0.952 247 K CA -0.946 55.446 56.287 0.175 0.000 0.826 247 K CB 1.528 34.056 32.500 0.046 0.000 1.331 247 K HN 0.420 nan 8.250 nan 0.000 0.437 248 C N 3.982 122.913 119.300 -0.614 0.000 2.576 248 C HA 0.308 4.780 4.460 0.020 0.000 0.401 248 C C 1.305 176.040 174.990 -0.424 0.000 1.314 248 C CA -0.542 57.928 59.018 -0.914 0.000 1.855 248 C CB -1.466 25.573 27.740 -1.167 0.000 2.537 248 C HN 0.900 nan 8.230 nan 0.000 0.578 249 L N 3.805 124.839 121.223 -0.315 0.000 2.316 249 L HA 0.287 4.639 4.340 0.020 0.000 0.207 249 L C 0.949 177.670 176.870 -0.249 0.000 1.070 249 L CA 0.752 55.467 54.840 -0.208 0.000 0.820 249 L CB -0.356 41.617 42.059 -0.145 0.000 0.992 249 L HN 0.627 nan 8.230 nan 0.000 0.466 250 K N -0.134 120.078 120.400 -0.314 0.000 2.508 250 K HA 0.440 4.772 4.320 0.020 0.000 0.260 250 K C -0.899 175.370 176.600 -0.552 0.000 0.949 250 K CA -0.495 55.538 56.287 -0.423 0.000 0.834 250 K CB 2.524 34.762 32.500 -0.438 0.000 1.365 250 K HN -0.113 nan 8.250 nan 0.000 0.437 251 T N -1.197 112.960 114.554 -0.660 0.000 2.861 251 T HA 0.568 4.930 4.350 0.020 0.000 0.287 251 T C -1.199 173.011 174.700 -0.817 0.000 1.003 251 T CA -0.694 61.064 62.100 -0.570 0.000 0.977 251 T CB 0.493 69.169 68.868 -0.320 0.000 0.996 251 T HN 0.389 nan 8.240 nan 0.000 0.448 252 Y N 1.800 121.867 120.300 -0.388 0.000 2.328 252 Y HA 0.624 5.186 4.550 0.021 0.000 0.336 252 Y C 0.977 176.606 175.900 -0.451 0.000 0.960 252 Y CA -0.673 57.011 58.100 -0.693 0.000 1.134 252 Y CB 2.169 39.788 38.460 -1.401 0.000 1.166 252 Y HN 1.069 nan 8.280 nan 0.000 0.464 253 T N -1.645 112.934 114.554 0.041 0.000 2.864 253 T HA 0.779 5.141 4.350 0.020 0.000 0.289 253 T C 0.593 175.624 174.700 0.552 0.000 1.082 253 T CA -0.406 61.864 62.100 0.283 0.000 1.009 253 T CB 1.835 70.778 68.868 0.126 0.000 1.234 253 T HN 0.992 nan 8.240 nan 0.000 0.526 254 G N 0.365 109.401 108.800 0.395 0.000 2.380 254 G HA2 -0.057 3.915 3.960 0.020 0.000 0.197 254 G HA3 -0.057 3.915 3.960 0.020 0.000 0.197 254 G C 0.154 175.102 174.900 0.080 0.000 1.001 254 G CA 0.178 45.453 45.100 0.293 0.000 0.668 254 G HN 1.348 nan 8.290 nan 0.000 0.483 255 H N 0.430 119.321 119.070 -0.298 0.000 2.580 255 H HA 0.845 5.413 4.556 0.020 0.000 0.324 255 H C -0.310 174.875 175.328 -0.238 0.000 1.436 255 H CA -0.367 55.230 56.048 -0.751 0.000 1.464 255 H CB 1.167 30.374 29.762 -0.925 0.000 1.752 255 H HN 0.204 nan 8.280 nan 0.000 0.726 256 K N 0.538 120.757 120.400 -0.301 0.000 2.358 256 K HA 0.280 4.612 4.320 0.020 0.000 0.260 256 K C -1.326 175.157 176.600 -0.195 0.000 0.956 256 K CA -0.478 55.675 56.287 -0.223 0.000 0.834 256 K CB 0.510 32.983 32.500 -0.045 0.000 1.102 256 K HN 0.690 nan 8.250 nan 0.000 0.431 257 N N 3.473 122.028 118.700 -0.241 0.000 2.793 257 N HA 0.170 4.922 4.740 0.020 0.000 0.251 257 N C -1.257 174.208 175.510 -0.076 0.000 1.308 257 N CA -0.220 52.771 53.050 -0.097 0.000 0.781 257 N CB 0.889 39.334 38.487 -0.070 0.000 1.439 257 N HN 0.790 nan 8.380 nan 0.000 0.562 258 E N 1.003 121.180 120.200 -0.038 0.000 2.676 258 E HA 0.239 4.601 4.350 0.020 0.000 0.225 258 E C 0.353 176.917 176.600 -0.060 0.000 0.944 258 E CA 0.094 56.465 56.400 -0.047 0.000 1.156 258 E CB 1.107 30.779 29.700 -0.046 0.000 1.117 258 E HN 0.382 nan 8.360 nan 0.000 0.523 259 K N -0.294 120.053 120.400 -0.089 0.000 2.493 259 K HA 0.187 4.519 4.320 0.020 0.000 0.201 259 K C -0.190 176.185 176.600 -0.375 0.000 1.355 259 K CA 0.291 56.411 56.287 -0.277 0.000 0.953 259 K CB 0.888 33.088 32.500 -0.501 0.000 1.316 259 K HN -0.086 nan 8.250 nan 0.000 0.522 260 Y N 0.092 120.445 120.300 0.089 0.000 2.487 260 Y HA 0.255 4.816 4.550 0.020 0.000 0.337 260 Y C 0.034 175.989 175.900 0.091 0.000 1.076 260 Y CA -1.361 56.811 58.100 0.120 0.000 1.115 260 Y CB 1.219 39.738 38.460 0.097 0.000 1.235 260 Y HN -0.107 nan 8.280 nan 0.000 0.468 261 C N 4.543 124.031 119.300 0.313 0.000 2.210 261 C HA 0.387 4.859 4.460 0.020 0.000 0.377 261 C C 0.380 175.402 174.990 0.054 0.000 1.037 261 C CA -0.917 58.201 59.018 0.167 0.000 1.405 261 C CB -2.625 25.302 27.740 0.311 0.000 1.802 261 C HN 0.464 nan 8.230 nan 0.000 0.495 262 I N 3.294 123.885 120.570 0.035 0.000 2.428 262 I HA 0.279 4.461 4.170 0.020 0.000 0.289 262 I C 0.290 176.265 176.117 -0.237 0.000 1.019 262 I CA -0.122 61.176 61.300 -0.003 0.000 1.351 262 I CB 0.613 38.658 38.000 0.074 0.000 1.412 262 I HN 0.365 nan 8.210 nan 0.000 0.513 263 F N 4.103 123.834 119.950 -0.366 0.000 2.440 263 F HA 0.484 5.022 4.527 0.019 0.000 0.323 263 F C 0.762 176.102 175.800 -0.767 0.000 1.192 263 F CA -0.019 57.430 58.000 -0.919 0.000 1.252 263 F CB 0.571 39.233 39.000 -0.564 0.000 1.214 263 F HN 0.446 nan 8.300 nan 0.000 0.578 264 A N 1.635 123.958 122.820 -0.828 0.000 2.515 264 A HA 0.778 5.110 4.320 0.020 0.000 0.298 264 A C -1.345 176.178 177.584 -0.103 0.000 1.059 264 A CA -0.859 51.004 52.037 -0.290 0.000 0.698 264 A CB 1.404 20.302 19.000 -0.169 0.000 1.289 264 A HN 0.817 nan 8.150 nan 0.000 0.404 265 N N -0.652 118.010 118.700 -0.064 0.000 2.571 265 N HA 0.720 5.472 4.740 0.020 0.000 0.273 265 N C -1.583 173.890 175.510 -0.062 0.000 1.340 265 N CA -0.547 52.530 53.050 0.045 0.000 0.789 265 N CB 1.197 39.759 38.487 0.126 0.000 1.514 265 N HN 0.418 nan 8.380 nan 0.000 0.499 266 F N 0.294 120.332 119.950 0.146 0.000 2.388 266 F HA 0.430 4.969 4.527 0.021 0.000 0.358 266 F C 0.539 176.424 175.800 0.142 0.000 1.122 266 F CA -0.645 57.436 58.000 0.135 0.000 1.056 266 F CB 1.632 40.720 39.000 0.148 0.000 1.155 266 F HN 0.300 nan 8.300 nan 0.000 0.461 267 S N 3.018 118.897 115.700 0.299 0.000 2.438 267 S HA 0.455 4.938 4.470 0.020 0.000 0.293 267 S C 0.355 175.052 174.600 0.162 0.000 1.141 267 S CA -0.556 57.803 58.200 0.265 0.000 1.080 267 S CB 0.679 64.113 63.200 0.391 0.000 0.978 267 S HN 0.596 nan 8.310 nan 0.000 0.479 268 V N 2.770 122.767 119.914 0.139 0.000 3.330 268 V HA 0.236 4.368 4.120 0.020 0.000 0.309 268 V C 1.426 177.546 176.094 0.044 0.000 1.481 268 V CA 0.490 62.829 62.300 0.064 0.000 1.068 268 V CB -0.560 31.312 31.823 0.082 0.000 0.935 268 V HN 0.831 nan 8.190 nan 0.000 0.453 269 T N -2.036 112.567 114.554 0.082 0.000 2.896 269 T HA 0.316 4.678 4.350 0.020 0.000 0.263 269 T C 1.354 176.082 174.700 0.047 0.000 1.050 269 T CA 1.410 63.557 62.100 0.078 0.000 1.140 269 T CB 0.053 68.995 68.868 0.123 0.000 0.877 269 T HN 0.736 nan 8.240 nan 0.000 0.457 270 G N 0.914 109.739 108.800 0.042 0.000 3.069 270 G HA2 0.569 4.541 3.960 0.020 0.000 0.205 270 G HA3 0.569 4.541 3.960 0.020 0.000 0.205 270 G C 0.436 175.242 174.900 -0.157 0.000 1.771 270 G CA -0.177 44.928 45.100 0.009 0.000 0.739 270 G HN 0.622 nan 8.290 nan 0.000 0.784 271 G N 0.207 108.823 108.800 -0.307 0.000 2.527 271 G HA2 0.451 4.424 3.960 0.020 0.000 0.248 271 G HA3 0.451 4.424 3.960 0.020 0.000 0.248 271 G C -0.400 173.683 174.900 -1.363 0.000 1.231 271 G CA -0.392 44.140 45.100 -0.946 0.000 0.838 271 G HN 0.175 nan 8.290 nan 0.000 0.570 272 K N 1.466 121.276 120.400 -0.984 0.000 2.250 272 K HA 0.157 4.489 4.320 0.020 0.000 0.285 272 K C -0.706 175.666 176.600 -0.380 0.000 1.097 272 K CA 0.088 56.068 56.287 -0.512 0.000 0.913 272 K CB 0.478 32.870 32.500 -0.179 0.000 1.179 272 K HN 0.543 nan 8.250 nan 0.000 0.462 273 W N 2.681 124.060 121.300 0.132 0.000 2.804 273 W HA 0.538 5.210 4.660 0.020 0.000 0.352 273 W C 0.131 176.661 176.519 0.019 0.000 1.153 273 W CA -1.211 56.189 57.345 0.091 0.000 1.119 273 W CB 0.812 30.322 29.460 0.085 0.000 1.448 273 W HN 0.072 nan 8.180 nan 0.000 0.600 274 I N 2.080 122.786 120.570 0.227 0.000 2.465 274 I HA 0.423 4.605 4.170 0.020 0.000 0.291 274 I C -0.640 175.557 176.117 0.133 0.000 1.014 274 I CA -1.043 60.210 61.300 -0.078 0.000 1.093 274 I CB 1.274 38.936 38.000 -0.564 0.000 1.267 274 I HN 0.139 nan 8.210 nan 0.000 0.431 275 V N 4.641 124.583 119.914 0.047 0.000 2.680 275 V HA 0.760 4.892 4.120 0.020 0.000 0.309 275 V C -0.156 175.966 176.094 0.046 0.000 1.052 275 V CA -0.494 61.834 62.300 0.047 0.000 0.908 275 V CB 2.160 33.972 31.823 -0.019 0.000 1.001 275 V HN 0.858 nan 8.190 nan 0.000 0.431 276 S N 1.948 117.694 115.700 0.078 0.000 2.543 276 S HA 0.691 5.173 4.470 0.020 0.000 0.274 276 S C -0.178 174.466 174.600 0.073 0.000 1.149 276 S CA 0.069 58.307 58.200 0.063 0.000 0.866 276 S CB 1.594 64.844 63.200 0.083 0.000 1.111 276 S HN 1.264 nan 8.310 nan 0.000 0.457 277 G N 1.212 110.049 108.800 0.061 0.000 2.621 277 G HA2 0.595 4.567 3.960 0.020 0.000 0.271 277 G HA3 0.595 4.567 3.960 0.020 0.000 0.271 277 G C -0.347 174.650 174.900 0.163 0.000 1.236 277 G CA -0.066 45.082 45.100 0.079 0.000 0.958 277 G HN 1.000 nan 8.290 nan 0.000 0.512 278 S N -1.982 113.818 115.700 0.168 0.000 2.579 278 S HA 0.301 4.783 4.470 0.020 0.000 0.272 278 S C 0.237 174.921 174.600 0.140 0.000 1.141 278 S CA -0.564 57.751 58.200 0.192 0.000 0.843 278 S CB 1.795 65.155 63.200 0.268 0.000 1.122 278 S HN 0.574 nan 8.310 nan 0.000 0.468 279 E N 0.720 120.994 120.200 0.123 0.000 2.512 279 E HA -0.005 4.357 4.350 0.020 0.000 0.195 279 E C -0.056 176.609 176.600 0.108 0.000 1.083 279 E CA 0.475 56.950 56.400 0.124 0.000 0.873 279 E CB 0.047 29.835 29.700 0.146 0.000 0.897 279 E HN 0.586 nan 8.360 nan 0.000 0.514 280 D N -0.800 119.674 120.400 0.125 0.000 2.424 280 D HA -0.002 4.650 4.640 0.020 0.000 0.220 280 D C -0.150 176.219 176.300 0.115 0.000 1.150 280 D CA -0.357 53.715 54.000 0.120 0.000 0.831 280 D CB -0.003 40.884 40.800 0.145 0.000 0.981 280 D HN -0.135 nan 8.370 nan 0.000 0.500 281 N N -0.444 118.322 118.700 0.110 0.000 2.850 281 N HA -0.156 4.597 4.740 0.020 0.000 0.249 281 N C -0.670 174.915 175.510 0.125 0.000 1.060 281 N CA 0.562 53.677 53.050 0.108 0.000 0.825 281 N CB -1.707 36.843 38.487 0.105 0.000 1.132 281 N HN 0.429 nan 8.380 nan 0.000 0.564 282 L N -0.310 120.986 121.223 0.122 0.000 2.303 282 L HA 0.695 5.047 4.340 0.020 0.000 0.266 282 L C 0.419 177.307 176.870 0.030 0.000 1.011 282 L CA -1.194 53.663 54.840 0.028 0.000 0.818 282 L CB 1.855 43.851 42.059 -0.104 0.000 1.326 282 L HN -0.249 nan 8.230 nan 0.000 0.435 283 V N 0.913 120.721 119.914 -0.177 0.000 2.394 283 V HA 0.331 4.463 4.120 0.020 0.000 0.282 283 V C -0.925 174.958 176.094 -0.352 0.000 1.031 283 V CA -0.467 61.705 62.300 -0.213 0.000 0.881 283 V CB 1.170 32.735 31.823 -0.430 0.000 0.982 283 V HN 0.353 nan 8.190 nan 0.000 0.451 284 Y N 4.693 124.755 120.300 -0.396 0.000 2.387 284 Y HA 0.665 5.227 4.550 0.020 0.000 0.336 284 Y C 0.222 175.695 175.900 -0.712 0.000 1.067 284 Y CA -0.855 56.835 58.100 -0.684 0.000 1.114 284 Y CB 1.676 39.525 38.460 -1.019 0.000 1.208 284 Y HN 0.421 nan 8.280 nan 0.000 0.458 285 I N 3.169 123.345 120.570 -0.657 0.000 2.478 285 I HA 0.255 4.437 4.170 0.020 0.000 0.287 285 I C -1.068 174.810 176.117 -0.398 0.000 1.042 285 I CA -0.698 60.343 61.300 -0.431 0.000 1.067 285 I CB 1.316 39.013 38.000 -0.505 0.000 1.233 285 I HN 0.431 nan 8.210 nan 0.000 0.431 286 W N 3.929 125.190 121.300 -0.065 0.000 2.639 286 W HA 0.323 4.995 4.660 0.020 0.000 0.347 286 W C 0.086 176.735 176.519 0.217 0.000 1.067 286 W CA -0.608 56.767 57.345 0.050 0.000 1.218 286 W CB 1.668 31.169 29.460 0.070 0.000 1.393 286 W HN 0.421 nan 8.180 nan 0.000 0.557 287 N N 2.763 121.793 118.700 0.550 0.000 2.430 287 N HA 0.014 4.766 4.740 0.020 0.000 0.265 287 N C 0.748 176.549 175.510 0.484 0.000 1.100 287 N CA 0.053 53.470 53.050 0.612 0.000 0.961 287 N CB 1.202 39.971 38.487 0.469 0.000 1.075 287 N HN 0.537 nan 8.380 nan 0.000 0.478 288 L N 3.347 124.794 121.223 0.374 0.000 2.012 288 L HA -0.190 4.162 4.340 0.020 0.000 0.210 288 L C 2.313 179.376 176.870 0.323 0.000 1.073 288 L CA 1.438 56.464 54.840 0.311 0.000 0.748 288 L CB -0.106 42.072 42.059 0.200 0.000 0.891 288 L HN 0.641 nan 8.230 nan 0.000 0.431 289 Q N -0.511 119.416 119.800 0.212 0.000 2.049 289 Q HA -0.180 4.173 4.340 0.020 0.000 0.198 289 Q C 2.201 178.275 176.000 0.123 0.000 0.971 289 Q CA 2.427 58.312 55.803 0.137 0.000 0.833 289 Q CB -0.199 28.599 28.738 0.098 0.000 0.896 289 Q HN 0.703 nan 8.270 nan 0.000 0.434 290 T N -2.663 111.989 114.554 0.163 0.000 3.043 290 T HA 0.072 4.434 4.350 0.020 0.000 0.263 290 T C 0.632 175.412 174.700 0.135 0.000 1.094 290 T CA 0.831 63.009 62.100 0.130 0.000 1.127 290 T CB 0.119 69.072 68.868 0.143 0.000 0.905 290 T HN 0.408 nan 8.240 nan 0.000 0.490 291 K N 0.404 120.951 120.400 0.244 0.000 3.512 291 K HA -0.135 4.197 4.320 0.020 0.000 0.309 291 K C -0.386 176.447 176.600 0.389 0.000 1.350 291 K CA 0.883 57.327 56.287 0.261 0.000 0.960 291 K CB -1.690 30.741 32.500 -0.114 0.000 1.290 291 K HN 0.621 nan 8.250 nan 0.000 0.454 292 E N 0.825 121.229 120.200 0.340 0.000 2.343 292 E HA 0.285 4.647 4.350 0.020 0.000 0.269 292 E C 0.161 176.939 176.600 0.297 0.000 1.047 292 E CA -0.494 56.076 56.400 0.283 0.000 0.874 292 E CB 0.911 30.712 29.700 0.169 0.000 1.033 292 E HN 0.122 nan 8.360 nan 0.000 0.409 293 I N 2.755 123.409 120.570 0.139 0.000 2.496 293 I HA -0.065 4.117 4.170 0.020 0.000 0.285 293 I C 1.278 177.305 176.117 -0.150 0.000 1.080 293 I CA 0.002 61.202 61.300 -0.167 0.000 1.404 293 I CB 0.781 38.647 38.000 -0.224 0.000 1.403 293 I HN 0.447 nan 8.210 nan 0.000 0.539 294 V N 2.068 121.830 119.914 -0.253 0.000 3.523 294 V HA 0.276 4.408 4.120 0.020 0.000 0.255 294 V C 0.246 176.139 176.094 -0.334 0.000 1.226 294 V CA 0.252 62.389 62.300 -0.272 0.000 1.092 294 V CB -0.043 31.540 31.823 -0.400 0.000 0.817 294 V HN 0.891 nan 8.190 nan 0.000 0.458 295 Q N 0.149 119.703 119.800 -0.411 0.000 2.594 295 Q HA 0.483 4.835 4.340 0.020 0.000 0.278 295 Q C -2.034 173.654 176.000 -0.520 0.000 0.961 295 Q CA -0.672 54.890 55.803 -0.400 0.000 0.844 295 Q CB 2.155 30.679 28.738 -0.356 0.000 1.475 295 Q HN 0.433 nan 8.270 nan 0.000 0.389 296 K N 2.891 122.990 120.400 -0.503 0.000 2.507 296 K HA 0.483 4.815 4.320 0.020 0.000 0.252 296 K C -1.158 175.138 176.600 -0.508 0.000 0.943 296 K CA -0.522 55.378 56.287 -0.644 0.000 0.808 296 K CB 1.547 33.609 32.500 -0.730 0.000 1.142 296 K HN 0.483 nan 8.250 nan 0.000 0.426 297 L N 3.222 124.086 121.223 -0.598 0.000 2.257 297 L HA 0.346 4.698 4.340 0.020 0.000 0.290 297 L C 0.034 176.667 176.870 -0.395 0.000 1.044 297 L CA -0.545 53.878 54.840 -0.695 0.000 0.810 297 L CB 0.983 42.165 42.059 -1.462 0.000 1.193 297 L HN 0.550 nan 8.230 nan 0.000 0.425 298 Q N 1.938 121.659 119.800 -0.132 0.000 2.245 298 Q HA 0.600 4.952 4.340 0.020 0.000 0.256 298 Q C 0.392 176.521 176.000 0.215 0.000 0.942 298 Q CA 0.292 56.111 55.803 0.027 0.000 0.896 298 Q CB 1.899 30.630 28.738 -0.010 0.000 1.272 298 Q HN 0.837 nan 8.270 nan 0.000 0.442 299 G N 2.291 111.185 108.800 0.157 0.000 3.758 299 G HA2 -0.090 3.882 3.960 0.020 0.000 0.206 299 G HA3 -0.090 3.882 3.960 0.020 0.000 0.206 299 G C -0.225 174.670 174.900 -0.009 0.000 0.946 299 G CA -0.499 44.646 45.100 0.075 0.000 0.885 299 G HN 0.650 nan 8.290 nan 0.000 0.392 300 H N 1.314 120.467 119.070 0.138 0.000 2.679 300 H HA 0.378 4.946 4.556 0.020 0.000 0.369 300 H C 1.426 176.783 175.328 0.049 0.000 1.178 300 H CA 1.372 57.469 56.048 0.082 0.000 1.419 300 H CB 1.551 31.367 29.762 0.090 0.000 1.458 300 H HN 0.302 nan 8.280 nan 0.000 0.605 301 T N -1.929 112.729 114.554 0.173 0.000 3.092 301 T HA 0.133 4.495 4.350 0.020 0.000 0.258 301 T C 0.201 174.945 174.700 0.074 0.000 1.031 301 T CA -0.301 61.856 62.100 0.095 0.000 0.925 301 T CB 0.387 69.293 68.868 0.062 0.000 1.036 301 T HN 0.437 nan 8.240 nan 0.000 0.544 302 D N -0.035 120.410 120.400 0.075 0.000 2.677 302 D HA 0.347 4.999 4.640 0.020 0.000 0.298 302 D C -0.744 175.548 176.300 -0.014 0.000 1.250 302 D CA -0.712 53.299 54.000 0.018 0.000 0.888 302 D CB 2.096 42.886 40.800 -0.017 0.000 1.397 302 D HN -0.059 nan 8.370 nan 0.000 0.461 303 V N 1.054 120.932 119.914 -0.061 0.000 2.681 303 V HA 0.012 4.144 4.120 0.020 0.000 0.306 303 V C 0.400 176.412 176.094 -0.137 0.000 1.077 303 V CA 0.053 62.301 62.300 -0.086 0.000 1.224 303 V CB 0.598 32.298 31.823 -0.206 0.000 0.879 303 V HN 0.289 nan 8.190 nan 0.000 0.494 304 V N 7.341 127.201 119.914 -0.090 0.000 2.356 304 V HA 0.124 4.256 4.120 0.020 0.000 0.258 304 V C 0.931 176.978 176.094 -0.079 0.000 1.065 304 V CA 0.098 62.307 62.300 -0.152 0.000 0.935 304 V CB 0.729 32.499 31.823 -0.088 0.000 1.061 304 V HN 0.831 nan 8.190 nan 0.000 0.484 305 I N 4.219 124.726 120.570 -0.104 0.000 2.716 305 I HA 0.102 4.284 4.170 0.020 0.000 0.259 305 I C 1.037 177.221 176.117 0.111 0.000 1.172 305 I CA 1.097 62.389 61.300 -0.015 0.000 1.478 305 I CB 0.464 38.429 38.000 -0.058 0.000 1.104 305 I HN 0.601 nan 8.210 nan 0.000 0.439 306 S N -1.112 114.598 115.700 0.018 0.000 2.541 306 S HA 0.719 5.201 4.470 0.020 0.000 0.271 306 S C -0.514 174.029 174.600 -0.096 0.000 1.133 306 S CA -0.099 58.093 58.200 -0.013 0.000 0.876 306 S CB 1.025 64.091 63.200 -0.224 0.000 1.105 306 S HN 0.321 nan 8.310 nan 0.000 0.470 307 T N 0.545 115.035 114.554 -0.106 0.000 2.883 307 T HA 0.927 5.289 4.350 0.020 0.000 0.301 307 T C -0.691 173.973 174.700 -0.060 0.000 1.158 307 T CA -0.663 61.401 62.100 -0.060 0.000 1.007 307 T CB 1.433 70.283 68.868 -0.030 0.000 1.186 307 T HN 1.341 nan 8.240 nan 0.000 0.499 308 A N 0.376 123.217 122.820 0.035 0.000 2.574 308 A HA 0.701 5.033 4.320 0.020 0.000 0.297 308 A C -0.868 176.949 177.584 0.388 0.000 1.062 308 A CA -0.903 51.223 52.037 0.149 0.000 0.686 308 A CB 1.124 20.146 19.000 0.036 0.000 1.285 308 A HN 1.112 nan 8.150 nan 0.000 0.403 309 C N 2.247 121.786 119.300 0.400 0.000 2.322 309 C HA 0.543 5.015 4.460 0.020 0.000 0.324 309 C C 0.463 175.581 174.990 0.214 0.000 1.284 309 C CA -0.567 58.654 59.018 0.339 0.000 1.606 309 C CB 0.206 28.091 27.740 0.242 0.000 2.251 309 C HN 0.928 nan 8.230 nan 0.000 0.502 310 H N 5.562 124.456 119.070 -0.292 0.000 2.972 310 H HA 0.023 4.592 4.556 0.022 0.000 0.343 310 H C -1.249 173.946 175.328 -0.222 0.000 1.054 310 H CA -0.127 55.478 56.048 -0.738 0.000 1.412 310 H CB 1.314 30.556 29.762 -0.866 0.000 1.385 310 H HN 0.482 nan 8.280 nan 0.000 0.600 311 P HA -0.087 nan 4.420 nan 0.000 0.223 311 P C 0.898 178.209 177.300 0.019 0.000 1.151 311 P CA 1.608 64.615 63.100 -0.157 0.000 0.787 311 P CB 0.419 31.983 31.700 -0.228 0.000 0.788 312 T N -6.115 108.569 114.554 0.216 0.000 2.980 312 T HA 0.186 4.548 4.350 0.020 0.000 0.252 312 T C 0.637 175.452 174.700 0.192 0.000 0.962 312 T CA -0.171 62.051 62.100 0.203 0.000 0.932 312 T CB 0.202 69.177 68.868 0.177 0.000 1.188 312 T HN -0.135 nan 8.240 nan 0.000 0.500 313 E N 2.414 122.757 120.200 0.238 0.000 2.212 313 E HA 0.406 4.768 4.350 0.020 0.000 0.270 313 E C -0.756 175.883 176.600 0.065 0.000 0.956 313 E CA -0.733 55.674 56.400 0.012 0.000 0.825 313 E CB 0.965 30.542 29.700 -0.206 0.000 1.167 313 E HN 0.205 nan 8.360 nan 0.000 0.400 314 N N 2.239 120.984 118.700 0.075 0.000 2.819 314 N HA 0.182 4.935 4.740 0.020 0.000 0.284 314 N C -0.390 175.273 175.510 0.255 0.000 1.196 314 N CA 0.323 53.479 53.050 0.176 0.000 1.114 314 N CB -0.126 38.392 38.487 0.051 0.000 1.437 314 N HN 0.303 nan 8.380 nan 0.000 0.518 315 I N 1.644 122.387 120.570 0.288 0.000 2.545 315 I HA 0.448 4.630 4.170 0.020 0.000 0.292 315 I C -0.157 176.202 176.117 0.404 0.000 1.040 315 I CA -0.715 60.784 61.300 0.332 0.000 1.068 315 I CB 2.094 40.127 38.000 0.055 0.000 1.251 315 I HN -0.021 nan 8.210 nan 0.000 0.424 316 I N 4.598 125.453 120.570 0.475 0.000 2.509 316 I HA 0.624 4.806 4.170 0.020 0.000 0.293 316 I C -0.130 176.300 176.117 0.522 0.000 1.020 316 I CA -0.550 60.968 61.300 0.364 0.000 1.088 316 I CB 2.112 40.066 38.000 -0.076 0.000 1.267 316 I HN 0.609 nan 8.210 nan 0.000 0.430 317 A N 4.498 127.579 122.820 0.435 0.000 2.330 317 A HA 0.836 5.169 4.320 0.020 0.000 0.327 317 A C -0.418 177.271 177.584 0.175 0.000 1.155 317 A CA -0.427 51.753 52.037 0.238 0.000 0.803 317 A CB 1.189 20.097 19.000 -0.154 0.000 1.208 317 A HN 0.698 nan 8.150 nan 0.000 0.477 318 S N 0.530 116.383 115.700 0.254 0.000 2.548 318 S HA 0.905 5.387 4.470 0.020 0.000 0.286 318 S C -0.508 174.149 174.600 0.094 0.000 1.098 318 S CA -0.126 58.197 58.200 0.206 0.000 0.930 318 S CB 1.845 65.311 63.200 0.442 0.000 1.070 318 S HN 2.094 nan 8.310 nan 0.000 0.480 319 A N 0.818 123.569 122.820 -0.115 0.000 2.475 319 A HA 0.986 5.318 4.320 0.020 0.000 0.301 319 A C -0.362 177.015 177.584 -0.344 0.000 1.059 319 A CA -0.589 51.335 52.037 -0.189 0.000 0.710 319 A CB 1.377 20.297 19.000 -0.132 0.000 1.288 319 A HN 1.782 nan 8.150 nan 0.000 0.408 320 A N 1.036 123.657 122.820 -0.332 0.000 2.387 320 A HA 0.831 5.163 4.320 0.020 0.000 0.303 320 A C -0.192 177.294 177.584 -0.163 0.000 1.145 320 A CA -0.649 51.214 52.037 -0.290 0.000 0.801 320 A CB 0.586 19.400 19.000 -0.310 0.000 1.342 320 A HN 0.870 nan 8.150 nan 0.000 0.440 321 L N -0.115 121.007 121.223 -0.167 0.000 2.540 321 L HA 0.197 4.549 4.340 0.020 0.000 0.215 321 L C 2.034 178.854 176.870 -0.083 0.000 1.204 321 L CA 0.010 54.758 54.840 -0.153 0.000 0.841 321 L CB 0.015 41.925 42.059 -0.248 0.000 1.420 321 L HN 1.115 nan 8.230 nan 0.000 0.519 322 E N 0.348 120.506 120.200 -0.070 0.000 2.172 322 E HA -0.307 4.055 4.350 0.020 0.000 0.213 322 E C 1.412 178.007 176.600 -0.009 0.000 1.051 322 E CA 2.263 58.644 56.400 -0.030 0.000 0.860 322 E CB 0.045 29.734 29.700 -0.019 0.000 0.755 322 E HN 0.533 nan 8.360 nan 0.000 0.462 323 N N 0.216 118.912 118.700 -0.007 0.000 2.521 323 N HA -0.082 4.670 4.740 0.020 0.000 0.188 323 N C 0.895 176.417 175.510 0.021 0.000 1.146 323 N CA 0.806 53.862 53.050 0.010 0.000 0.893 323 N CB 0.153 38.649 38.487 0.015 0.000 0.975 323 N HN 0.345 nan 8.380 nan 0.000 0.451 324 D N 0.449 120.862 120.400 0.021 0.000 3.194 324 D HA 0.055 4.707 4.640 0.020 0.000 0.290 324 D C 0.191 176.521 176.300 0.050 0.000 1.280 324 D CA 0.557 54.588 54.000 0.052 0.000 1.058 324 D CB 0.532 41.384 40.800 0.086 0.000 1.241 324 D HN -0.132 nan 8.370 nan 0.000 0.421 325 K N 0.211 120.631 120.400 0.033 0.000 3.472 325 K HA -0.146 4.186 4.320 0.020 0.000 0.315 325 K C 0.073 176.719 176.600 0.077 0.000 1.320 325 K CA 1.104 57.420 56.287 0.048 0.000 0.962 325 K CB -2.258 30.275 32.500 0.055 0.000 1.251 325 K HN 0.483 nan 8.250 nan 0.000 0.443 326 T N -1.619 112.984 114.554 0.081 0.000 2.949 326 T HA 0.787 5.149 4.350 0.020 0.000 0.287 326 T C 0.120 174.873 174.700 0.088 0.000 1.034 326 T CA -1.043 61.098 62.100 0.068 0.000 1.018 326 T CB 2.045 70.941 68.868 0.046 0.000 1.135 326 T HN 0.161 nan 8.240 nan 0.000 0.532 327 I N 0.760 121.313 120.570 -0.028 0.000 2.530 327 I HA 0.510 4.692 4.170 0.020 0.000 0.297 327 I C -0.137 175.937 176.117 -0.071 0.000 1.011 327 I CA -1.012 60.254 61.300 -0.056 0.000 1.107 327 I CB 2.178 39.992 38.000 -0.310 0.000 1.285 327 I HN 0.553 nan 8.210 nan 0.000 0.436 328 K N 6.149 126.566 120.400 0.029 0.000 2.371 328 K HA 0.675 5.007 4.320 0.020 0.000 0.251 328 K C -1.428 175.075 176.600 -0.162 0.000 0.934 328 K CA -0.703 55.463 56.287 -0.201 0.000 0.798 328 K CB 2.700 34.923 32.500 -0.462 0.000 1.204 328 K HN 0.426 nan 8.250 nan 0.000 0.427 329 L N 2.891 123.966 121.223 -0.246 0.000 2.305 329 L HA 0.492 4.845 4.340 0.020 0.000 0.284 329 L C -1.271 175.522 176.870 -0.129 0.000 1.013 329 L CA -0.781 54.069 54.840 0.016 0.000 0.819 329 L CB 0.633 42.824 42.059 0.220 0.000 1.227 329 L HN 0.492 nan 8.230 nan 0.000 0.417 330 W N 3.087 124.483 121.300 0.160 0.000 2.627 330 W HA 0.670 5.341 4.660 0.019 0.000 0.339 330 W C -0.136 176.562 176.519 0.299 0.000 1.058 330 W CA -0.819 56.633 57.345 0.178 0.000 1.223 330 W CB 1.396 30.965 29.460 0.181 0.000 1.389 330 W HN 0.206 nan 8.180 nan 0.000 0.541 331 K N 1.410 122.040 120.400 0.384 0.000 2.371 331 K HA 0.732 5.064 4.320 0.020 0.000 0.251 331 K C -0.872 175.650 176.600 -0.130 0.000 0.934 331 K CA -0.468 55.914 56.287 0.158 0.000 0.798 331 K CB 2.106 34.641 32.500 0.058 0.000 1.204 331 K HN 0.355 nan 8.250 nan 0.000 0.427 332 S N 1.192 116.614 115.700 -0.462 0.000 2.634 332 S HA 0.313 4.796 4.470 0.020 0.000 0.296 332 S C -0.278 174.151 174.600 -0.285 0.000 1.104 332 S CA -0.566 57.270 58.200 -0.606 0.000 0.920 332 S CB 0.966 63.332 63.200 -1.390 0.000 1.111 332 S HN 0.777 nan 8.310 nan 0.000 0.493 333 D N 0.308 120.597 120.400 -0.185 0.000 2.350 333 D HA 0.125 4.778 4.640 0.020 0.000 0.213 333 D C 0.928 177.201 176.300 -0.046 0.000 1.031 333 D CA 0.287 54.233 54.000 -0.090 0.000 0.861 333 D CB -0.761 40.002 40.800 -0.060 0.000 0.926 333 D HN 0.597 nan 8.370 nan 0.000 0.520 334 C N 0.000 119.277 119.300 -0.038 0.000 2.653 334 C HA 0.000 4.472 4.460 0.020 0.000 0.325 334 C CA 0.000 59.063 59.018 0.075 0.000 1.963 334 C CB 0.000 27.803 27.740 0.105 0.000 2.134 334 C HN 0.000 nan 8.230 nan 0.000 0.568