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 3l2g_1_H DATA FIRST_RESID 9 DATA SEQUENCE FVKNRVGHSK PWESGKFKAA DNFPDLSKHN NVMASQLTKE LYEKYWDKVT DATA SEQUENCE PNGVTFDKCI QTGVDNPGNK FYGKKTGCVF GDEYSYECYK EFFDKCIEEI DATA SEQUENCE HHFKPSDKHP APDLDHNKLV GGVFEDKYVK SCRIRCGRSV KGVCLPPAMS DATA SEQUENCE RAERRLVEKV VSDALGGLKG DLAGKYYPLT TMNEKDQEQL IEDHFLFEKP DATA SEQUENCE TGALLTTSGC ARDWPDGRGI WHNNEKNFLV WINEEDHIRV ISMQKGGDLK DATA SEQUENCE AVFSRFARGL LEVERLMKEC GHGLMHNDRL GYICTCPTNM GTVVRASVHL DATA SEQUENCE RLAFLEKHPR FDEMLGKLRL GKRGTGGESS LATDSTYDIS NWARLGKSER DATA SEQUENCE ELVQVLVDGV NLLIACDKKL EAGQSIDDMI PK 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 9 F HA 0.000 nan 4.527 nan 0.000 0.279 9 F C 0.000 175.808 175.800 0.014 0.000 0.967 9 F CA 0.000 58.005 58.000 0.009 0.000 1.383 9 F CB 0.000 39.005 39.000 0.008 0.000 1.145 10 V N 2.340 122.198 119.914 -0.094 0.000 2.490 10 V HA -0.267 3.853 4.120 0.000 0.000 0.250 10 V C 1.726 177.743 176.094 -0.128 0.000 1.061 10 V CA 2.511 64.701 62.300 -0.182 0.000 1.064 10 V CB -0.787 30.998 31.823 -0.064 0.000 0.670 10 V HN 0.415 nan 8.190 nan 0.000 0.461 11 K N -0.475 119.896 120.400 -0.048 0.000 2.446 11 K HA 0.165 4.485 4.320 0.000 0.000 0.203 11 K C 0.676 177.281 176.600 0.008 0.000 1.027 11 K CA 0.333 56.615 56.287 -0.009 0.000 1.166 11 K CB 0.058 32.570 32.500 0.020 0.000 0.869 11 K HN 0.274 nan 8.250 nan 0.000 0.504 12 N N 1.336 120.018 118.700 -0.029 0.000 2.305 12 N HA 0.050 4.790 4.740 0.000 0.000 0.248 12 N C 0.536 176.006 175.510 -0.066 0.000 1.290 12 N CA -0.081 52.965 53.050 -0.007 0.000 0.873 12 N CB 0.555 39.073 38.487 0.051 0.000 1.261 12 N HN 0.290 nan 8.380 nan 0.000 0.504 13 R N 0.828 121.239 120.500 -0.148 0.000 2.113 13 R HA -0.109 4.231 4.340 0.000 0.000 0.244 13 R C 1.223 177.454 176.300 -0.116 0.000 1.142 13 R CA 1.645 57.626 56.100 -0.198 0.000 0.953 13 R CB -0.264 29.934 30.300 -0.169 0.000 0.860 13 R HN -0.096 nan 8.270 nan 0.000 0.438 14 V N 0.303 120.169 119.914 -0.080 0.000 2.469 14 V HA -0.138 3.982 4.120 0.000 0.000 0.251 14 V C 1.673 177.602 176.094 -0.276 0.000 1.064 14 V CA 1.839 64.057 62.300 -0.137 0.000 1.066 14 V CB -0.890 30.904 31.823 -0.049 0.000 0.667 14 V HN 0.824 nan 8.190 nan 0.000 0.461 15 G N -0.947 107.769 108.800 -0.141 0.000 2.153 15 G HA2 -0.277 3.683 3.960 0.000 0.000 0.252 15 G HA3 -0.277 3.683 3.960 0.000 0.000 0.252 15 G C 0.002 174.867 174.900 -0.058 0.000 0.994 15 G CA 0.574 45.619 45.100 -0.092 0.000 0.698 15 G HN 0.634 nan 8.290 nan 0.000 0.521 16 H N -0.260 118.820 119.070 0.017 0.000 2.713 16 H HA 0.660 5.216 4.556 0.000 0.000 0.340 16 H C 0.760 176.061 175.328 -0.045 0.000 1.271 16 H CA -0.360 55.688 56.048 -0.000 0.000 1.306 16 H CB 1.357 31.128 29.762 0.015 0.000 1.839 16 H HN 0.363 nan 8.280 nan 0.000 0.627 17 S N 0.524 116.276 115.700 0.086 0.000 2.565 17 S HA 0.260 4.730 4.470 0.000 0.000 0.274 17 S C -0.444 174.030 174.600 -0.211 0.000 1.309 17 S CA -0.891 57.276 58.200 -0.054 0.000 1.043 17 S CB 0.773 63.955 63.200 -0.030 0.000 0.939 17 S HN 0.471 nan 8.310 nan 0.000 0.504 18 K N 3.170 123.312 120.400 -0.429 0.000 2.347 18 K HA 0.307 4.627 4.320 0.000 0.000 0.262 18 K C -1.903 174.185 176.600 -0.853 0.000 1.052 18 K CA -2.178 53.472 56.287 -1.061 0.000 0.946 18 K CB 1.329 32.988 32.500 -1.401 0.000 1.220 18 K HN 0.491 nan 8.250 nan 0.000 0.450 19 P HA -0.147 nan 4.420 nan 0.000 0.228 19 P C 0.392 177.751 177.300 0.098 0.000 1.151 19 P CA 0.866 64.025 63.100 0.098 0.000 0.770 19 P CB 0.051 31.981 31.700 0.383 0.000 0.786 20 W N 1.900 123.033 121.300 -0.278 0.000 2.640 20 W HA 0.094 4.754 4.660 0.000 0.000 0.268 20 W C 1.943 178.370 176.519 -0.154 0.000 1.263 20 W CA 0.608 57.681 57.345 -0.453 0.000 1.344 20 W CB -1.266 27.474 29.460 -1.199 0.000 1.093 20 W HN 0.016 nan 8.180 nan 0.000 0.603 21 E N 0.718 120.761 120.200 -0.263 0.000 2.016 21 E HA -0.142 4.208 4.350 0.000 0.000 0.190 21 E C 2.001 178.580 176.600 -0.035 0.000 0.985 21 E CA 1.571 57.910 56.400 -0.101 0.000 0.802 21 E CB -1.013 28.566 29.700 -0.202 0.000 0.762 21 E HN 0.118 nan 8.360 nan 0.000 0.448 22 S N -0.409 115.251 115.700 -0.067 0.000 2.555 22 S HA 0.122 4.592 4.470 0.000 0.000 0.230 22 S C 1.143 175.723 174.600 -0.034 0.000 0.978 22 S CA 0.713 58.883 58.200 -0.049 0.000 0.934 22 S CB -0.354 62.801 63.200 -0.074 0.000 0.766 22 S HN 0.659 nan 8.310 nan 0.000 0.533 23 G N 2.110 110.914 108.800 0.006 0.000 2.225 23 G HA2 -0.278 3.682 3.960 0.000 0.000 0.264 23 G HA3 -0.278 3.682 3.960 0.000 0.000 0.264 23 G C 0.373 175.268 174.900 -0.009 0.000 1.060 23 G CA 0.632 45.765 45.100 0.055 0.000 0.833 23 G HN 0.657 nan 8.290 nan 0.000 0.498 24 K N -1.367 118.944 120.400 -0.148 0.000 2.374 24 K HA 0.557 4.877 4.320 0.000 0.000 0.202 24 K C -0.121 176.252 176.600 -0.377 0.000 1.040 24 K CA -0.385 55.717 56.287 -0.309 0.000 1.085 24 K CB 0.626 32.830 32.500 -0.494 0.000 0.873 24 K HN 0.183 nan 8.250 nan 0.000 0.539 25 F N 2.471 122.539 119.950 0.196 0.000 2.507 25 F HA 0.410 4.937 4.527 0.000 0.000 0.325 25 F C -0.260 175.756 175.800 0.360 0.000 1.116 25 F CA -1.422 56.736 58.000 0.263 0.000 0.930 25 F CB 1.773 40.967 39.000 0.324 0.000 1.146 25 F HN -0.197 nan 8.300 nan 0.000 0.447 26 K N 1.009 121.643 120.400 0.390 0.000 2.098 26 K HA 0.656 4.976 4.320 0.000 0.000 0.257 26 K C 0.881 177.343 176.600 -0.229 0.000 0.999 26 K CA -0.310 56.074 56.287 0.162 0.000 0.924 26 K CB 0.798 33.331 32.500 0.055 0.000 1.028 26 K HN 0.614 nan 8.250 nan 0.000 0.466 27 A N 1.562 123.880 122.820 -0.837 0.000 1.986 27 A HA -0.256 4.064 4.320 0.000 0.000 0.220 27 A C 2.205 179.505 177.584 -0.473 0.000 1.171 27 A CA 2.263 53.340 52.037 -1.599 0.000 0.640 27 A CB -1.118 16.968 19.000 -1.523 0.000 0.811 27 A HN 0.830 nan 8.150 nan 0.000 0.451 28 A N -0.153 122.512 122.820 -0.258 0.000 1.969 28 A HA -0.127 4.193 4.320 0.000 0.000 0.218 28 A C 1.648 179.214 177.584 -0.030 0.000 1.169 28 A CA 1.575 53.543 52.037 -0.114 0.000 0.635 28 A CB -0.440 18.493 19.000 -0.112 0.000 0.810 28 A HN 0.489 nan 8.150 nan 0.000 0.445 29 D N -0.402 119.990 120.400 -0.013 0.000 2.218 29 D HA -0.112 4.528 4.640 0.000 0.000 0.204 29 D C 1.123 177.410 176.300 -0.022 0.000 0.976 29 D CA 1.241 55.248 54.000 0.012 0.000 0.853 29 D CB -0.200 40.659 40.800 0.098 0.000 0.939 29 D HN 0.472 nan 8.370 nan 0.000 0.481 30 N N -0.877 117.847 118.700 0.041 0.000 2.205 30 N HA 0.007 4.747 4.740 0.000 0.000 0.201 30 N C -0.478 175.000 175.510 -0.053 0.000 1.128 30 N CA -0.390 52.723 53.050 0.106 0.000 0.867 30 N CB 0.108 38.861 38.487 0.442 0.000 0.996 30 N HN -0.099 nan 8.380 nan 0.000 0.503 31 F N 3.353 123.111 119.950 -0.319 0.000 2.608 31 F HA 0.207 4.734 4.527 0.000 0.000 0.380 31 F C -1.724 173.823 175.800 -0.421 0.000 1.083 31 F CA -2.023 55.615 58.000 -0.603 0.000 1.266 31 F CB 0.266 39.042 39.000 -0.374 0.000 1.076 31 F HN 0.105 nan 8.300 nan 0.000 0.574 32 P HA 0.066 nan 4.420 nan 0.000 0.274 32 P C -1.299 175.554 177.300 -0.746 0.000 1.231 32 P CA -0.356 62.288 63.100 -0.760 0.000 0.790 32 P CB 0.883 32.139 31.700 -0.741 0.000 0.951 33 D N 2.128 122.279 120.400 -0.415 0.000 2.411 33 D HA 0.166 4.806 4.640 0.000 0.000 0.225 33 D C 0.132 176.218 176.300 -0.357 0.000 1.156 33 D CA -0.189 53.641 54.000 -0.284 0.000 0.874 33 D CB -0.267 40.452 40.800 -0.135 0.000 1.034 33 D HN 0.207 nan 8.370 nan 0.000 0.502 34 L N 2.883 123.863 121.223 -0.405 0.000 3.017 34 L HA 0.190 4.530 4.340 0.000 0.000 0.255 34 L C 1.913 178.700 176.870 -0.137 0.000 1.247 34 L CA -0.333 54.159 54.840 -0.580 0.000 1.038 34 L CB 0.171 41.876 42.059 -0.591 0.000 1.380 34 L HN 0.221 nan 8.230 nan 0.000 0.548 35 S N 0.953 116.638 115.700 -0.025 0.000 2.369 35 S HA -0.193 4.277 4.470 0.000 0.000 0.225 35 S C 1.561 176.218 174.600 0.095 0.000 1.043 35 S CA 1.692 59.916 58.200 0.040 0.000 1.074 35 S CB -0.069 63.150 63.200 0.031 0.000 0.962 35 S HN 0.482 nan 8.310 nan 0.000 0.433 36 K N 0.680 121.176 120.400 0.160 0.000 2.469 36 K HA 0.155 4.475 4.320 0.000 0.000 0.201 36 K C -0.600 176.067 176.600 0.111 0.000 1.028 36 K CA -0.006 56.346 56.287 0.109 0.000 1.170 36 K CB 0.120 32.649 32.500 0.048 0.000 0.874 36 K HN 0.368 nan 8.250 nan 0.000 0.507 37 H N 0.461 119.520 119.070 -0.018 0.000 2.487 37 H HA 0.163 4.719 4.556 0.000 0.000 0.333 37 H C -0.099 175.229 175.328 -0.000 0.000 1.114 37 H CA -0.590 55.449 56.048 -0.014 0.000 1.310 37 H CB 0.924 30.671 29.762 -0.025 0.000 1.462 37 H HN -0.073 nan 8.280 nan 0.000 0.516 38 N N 2.076 120.824 118.700 0.081 0.000 2.696 38 N HA 0.042 4.782 4.740 0.000 0.000 0.308 38 N C -1.446 174.105 175.510 0.069 0.000 1.915 38 N CA -0.641 52.447 53.050 0.063 0.000 0.906 38 N CB -0.267 38.238 38.487 0.029 0.000 1.284 38 N HN 0.758 nan 8.380 nan 0.000 0.488 39 N N -2.457 116.301 118.700 0.097 0.000 2.577 39 N HA 0.313 5.053 4.740 0.000 0.000 0.285 39 N C 0.692 176.254 175.510 0.087 0.000 1.309 39 N CA -0.890 52.214 53.050 0.090 0.000 0.798 39 N CB 0.683 39.224 38.487 0.091 0.000 1.463 39 N HN -0.239 nan 8.380 nan 0.000 0.518 40 V N -0.335 119.628 119.914 0.082 0.000 2.343 40 V HA -0.214 3.906 4.120 0.000 0.000 0.247 40 V C 2.348 178.477 176.094 0.058 0.000 1.051 40 V CA 1.660 63.998 62.300 0.064 0.000 1.036 40 V CB -0.793 31.064 31.823 0.056 0.000 0.654 40 V HN 0.766 nan 8.190 nan 0.000 0.451 41 M N 0.732 120.388 119.600 0.093 0.000 2.106 41 M HA -0.203 4.277 4.480 0.000 0.000 0.259 41 M C 2.115 178.520 176.300 0.176 0.000 1.068 41 M CA 2.701 58.113 55.300 0.187 0.000 1.100 41 M CB -0.822 31.880 32.600 0.169 0.000 1.351 41 M HN 0.353 nan 8.290 nan 0.000 0.404 42 A N -0.919 121.964 122.820 0.105 0.000 1.968 42 A HA -0.068 4.252 4.320 0.000 0.000 0.217 42 A C 2.176 179.813 177.584 0.088 0.000 1.169 42 A CA 1.845 53.921 52.037 0.065 0.000 0.638 42 A CB -0.688 18.355 19.000 0.072 0.000 0.812 42 A HN 0.633 nan 8.150 nan 0.000 0.446 43 S N -0.281 115.471 115.700 0.088 0.000 2.428 43 S HA -0.074 4.396 4.470 0.000 0.000 0.230 43 S C 1.770 176.421 174.600 0.084 0.000 1.014 43 S CA 1.053 59.299 58.200 0.076 0.000 0.957 43 S CB -0.055 63.181 63.200 0.060 0.000 0.784 43 S HN 0.592 nan 8.310 nan 0.000 0.499 44 Q N 0.029 119.883 119.800 0.089 0.000 2.378 44 Q HA 0.324 4.664 4.340 0.000 0.000 0.216 44 Q C 0.049 176.201 176.000 0.252 0.000 0.892 44 Q CA -0.048 55.795 55.803 0.066 0.000 0.931 44 Q CB -0.234 28.401 28.738 -0.172 0.000 1.086 44 Q HN 0.348 nan 8.270 nan 0.000 0.528 45 L N 2.742 124.198 121.223 0.389 0.000 2.319 45 L HA 0.246 4.586 4.340 0.000 0.000 0.280 45 L C 0.019 177.107 176.870 0.364 0.000 1.099 45 L CA 0.269 55.416 54.840 0.511 0.000 0.828 45 L CB 0.834 43.124 42.059 0.385 0.000 1.150 45 L HN 0.097 nan 8.230 nan 0.000 0.442 46 T N 0.658 115.417 114.554 0.341 0.000 2.932 46 T HA 0.425 4.775 4.350 0.000 0.000 0.289 46 T C 0.928 175.697 174.700 0.115 0.000 1.039 46 T CA -0.811 61.404 62.100 0.192 0.000 1.024 46 T CB 1.267 70.200 68.868 0.109 0.000 1.090 46 T HN 0.606 nan 8.240 nan 0.000 0.496 47 K N 0.204 120.467 120.400 -0.227 0.000 2.211 47 K HA -0.121 4.199 4.320 0.000 0.000 0.204 47 K C 2.088 178.580 176.600 -0.180 0.000 1.047 47 K CA 1.406 57.393 56.287 -0.500 0.000 0.935 47 K CB 0.025 32.122 32.500 -0.672 0.000 0.728 47 K HN 0.796 nan 8.250 nan 0.000 0.452 48 E N 1.057 121.195 120.200 -0.102 0.000 2.112 48 E HA -0.124 4.226 4.350 0.000 0.000 0.190 48 E C 1.859 178.408 176.600 -0.084 0.000 0.979 48 E CA 0.575 56.921 56.400 -0.090 0.000 0.814 48 E CB 0.127 29.786 29.700 -0.068 0.000 0.762 48 E HN 0.258 nan 8.360 nan 0.000 0.460 49 L N 0.070 121.296 121.223 0.004 0.000 2.156 49 L HA -0.120 4.220 4.340 0.000 0.000 0.208 49 L C 2.470 179.320 176.870 -0.034 0.000 1.095 49 L CA 0.908 55.747 54.840 -0.002 0.000 0.770 49 L CB -0.417 41.787 42.059 0.242 0.000 0.914 49 L HN 0.214 nan 8.230 nan 0.000 0.439 50 Y N 0.645 120.957 120.300 0.020 0.000 2.184 50 Y HA -0.232 4.318 4.550 0.000 0.000 0.290 50 Y C 2.726 178.583 175.900 -0.072 0.000 1.129 50 Y CA 1.608 59.765 58.100 0.096 0.000 1.144 50 Y CB 0.022 38.667 38.460 0.309 0.000 0.995 50 Y HN 0.105 nan 8.280 nan 0.000 0.513 51 E N 0.944 121.058 120.200 -0.143 0.000 2.110 51 E HA -0.271 4.079 4.350 0.000 0.000 0.193 51 E C 2.152 178.635 176.600 -0.196 0.000 0.988 51 E CA 1.409 57.614 56.400 -0.325 0.000 0.804 51 E CB -0.205 29.351 29.700 -0.239 0.000 0.745 51 E HN 0.511 nan 8.360 nan 0.000 0.458 52 K N -0.795 119.445 120.400 -0.267 0.000 2.057 52 K HA -0.167 4.153 4.320 0.000 0.000 0.207 52 K C 1.778 178.128 176.600 -0.416 0.000 1.049 52 K CA 1.556 57.608 56.287 -0.391 0.000 0.931 52 K CB -0.103 32.024 32.500 -0.621 0.000 0.714 52 K HN 0.214 nan 8.250 nan 0.000 0.440 53 Y N -0.997 119.088 120.300 -0.358 0.000 2.481 53 Y HA -0.036 4.514 4.550 0.000 0.000 0.258 53 Y C 1.853 177.461 175.900 -0.487 0.000 1.103 53 Y CA -0.378 57.414 58.100 -0.513 0.000 1.287 53 Y CB 0.125 37.930 38.460 -1.092 0.000 1.108 53 Y HN 0.304 nan 8.280 nan 0.000 0.529 54 W N 2.346 123.248 121.300 -0.663 0.000 2.341 54 W HA -0.198 4.462 4.660 0.000 0.000 0.283 54 W C 0.411 176.270 176.519 -1.101 0.000 1.215 54 W CA 1.744 58.605 57.345 -0.807 0.000 1.211 54 W CB -0.869 27.962 29.460 -1.048 0.000 1.131 54 W HN 0.313 nan 8.180 nan 0.000 0.552 55 D N 0.054 119.654 120.400 -1.333 0.000 2.424 55 D HA 0.117 4.757 4.640 0.000 0.000 0.220 55 D C -0.169 175.604 176.300 -0.878 0.000 1.150 55 D CA -0.191 52.629 54.000 -1.968 0.000 0.831 55 D CB -0.351 39.501 40.800 -1.580 0.000 0.981 55 D HN 0.098 nan 8.370 nan 0.000 0.500 56 K N 0.762 120.879 120.400 -0.471 0.000 2.185 56 K HA 0.460 4.780 4.320 0.000 0.000 0.269 56 K C -1.300 175.315 176.600 0.025 0.000 0.987 56 K CA -0.600 55.617 56.287 -0.116 0.000 0.865 56 K CB 1.684 34.232 32.500 0.080 0.000 1.090 56 K HN -0.180 nan 8.250 nan 0.000 0.450 57 V N 3.260 123.196 119.914 0.037 0.000 2.656 57 V HA 0.229 4.349 4.120 0.000 0.000 0.307 57 V C 0.124 176.239 176.094 0.036 0.000 1.051 57 V CA -1.002 61.354 62.300 0.095 0.000 0.893 57 V CB 1.766 33.650 31.823 0.102 0.000 0.999 57 V HN 1.022 nan 8.190 nan 0.000 0.426 58 T N 2.346 116.933 114.554 0.055 0.000 2.856 58 T HA 0.186 4.536 4.350 0.000 0.000 0.306 58 T C -1.630 172.985 174.700 -0.141 0.000 1.062 58 T CA -1.066 60.994 62.100 -0.066 0.000 1.083 58 T CB 0.821 69.702 68.868 0.023 0.000 0.984 58 T HN 0.467 nan 8.240 nan 0.000 0.542 59 P HA -0.092 nan 4.420 nan 0.000 0.217 59 P C 1.012 178.212 177.300 -0.167 0.000 1.148 59 P CA 1.002 63.921 63.100 -0.301 0.000 0.834 59 P CB -0.022 31.339 31.700 -0.565 0.000 0.783 60 N N -1.926 116.699 118.700 -0.125 0.000 2.336 60 N HA 0.108 4.848 4.740 0.000 0.000 0.189 60 N C 1.185 176.687 175.510 -0.014 0.000 1.113 60 N CA 1.039 54.071 53.050 -0.030 0.000 0.858 60 N CB 0.016 38.536 38.487 0.056 0.000 0.970 60 N HN 0.141 nan 8.380 nan 0.000 0.471 61 G N 0.051 108.852 108.800 0.001 0.000 2.131 61 G HA2 -0.252 3.708 3.960 0.000 0.000 0.223 61 G HA3 -0.252 3.708 3.960 0.000 0.000 0.223 61 G C -0.078 174.873 174.900 0.085 0.000 0.990 61 G CA -0.010 45.107 45.100 0.029 0.000 0.671 61 G HN 0.159 nan 8.290 nan 0.000 0.521 62 V N 1.780 121.769 119.914 0.126 0.000 2.614 62 V HA 0.614 4.734 4.120 0.000 0.000 0.291 62 V C 1.120 177.365 176.094 0.252 0.000 1.049 62 V CA 0.545 62.962 62.300 0.194 0.000 1.038 62 V CB 1.195 33.173 31.823 0.259 0.000 0.980 62 V HN 0.710 nan 8.190 nan 0.000 0.481 63 T N 1.044 115.740 114.554 0.236 0.000 2.950 63 T HA 0.450 4.800 4.350 0.000 0.000 0.288 63 T C 0.609 175.375 174.700 0.111 0.000 1.035 63 T CA -0.490 61.742 62.100 0.221 0.000 1.028 63 T CB 1.279 70.320 68.868 0.289 0.000 1.109 63 T HN 0.304 nan 8.240 nan 0.000 0.514 64 F N 1.123 120.910 119.950 -0.272 0.000 2.126 64 F HA -0.081 4.446 4.527 0.000 0.000 0.299 64 F C 1.879 177.503 175.800 -0.292 0.000 1.096 64 F CA 1.510 59.130 58.000 -0.633 0.000 1.255 64 F CB -0.620 38.011 39.000 -0.616 0.000 0.997 64 F HN 0.646 nan 8.300 nan 0.000 0.479 65 D N -0.025 120.329 120.400 -0.077 0.000 2.178 65 D HA -0.163 4.477 4.640 0.000 0.000 0.202 65 D C 2.275 178.543 176.300 -0.054 0.000 0.974 65 D CA 0.659 54.626 54.000 -0.055 0.000 0.841 65 D CB -0.140 40.764 40.800 0.173 0.000 0.953 65 D HN 0.181 nan 8.370 nan 0.000 0.478 66 K N 0.905 121.319 120.400 0.023 0.000 2.103 66 K HA -0.113 4.207 4.320 0.000 0.000 0.207 66 K C 2.084 178.683 176.600 -0.002 0.000 1.048 66 K CA 0.619 56.938 56.287 0.053 0.000 0.930 66 K CB -0.540 32.025 32.500 0.108 0.000 0.716 66 K HN 0.191 nan 8.250 nan 0.000 0.444 67 C N 0.363 119.621 119.300 -0.071 0.000 2.450 67 C HA 0.002 4.462 4.460 0.000 0.000 0.279 67 C C 2.440 177.337 174.990 -0.154 0.000 1.335 67 C CA 0.459 59.447 59.018 -0.049 0.000 1.749 67 C CB -0.681 27.061 27.740 0.003 0.000 1.963 67 C HN 0.585 nan 8.230 nan 0.000 0.501 68 I N -1.304 119.072 120.570 -0.323 0.000 3.941 68 I HA 0.118 4.288 4.170 0.000 0.000 0.321 68 I C 2.216 178.235 176.117 -0.163 0.000 1.284 68 I CA 0.560 61.676 61.300 -0.307 0.000 1.226 68 I CB -0.630 37.023 38.000 -0.578 0.000 1.045 68 I HN 0.064 nan 8.210 nan 0.000 0.420 69 Q N 1.804 121.536 119.800 -0.113 0.000 2.181 69 Q HA -0.216 4.124 4.340 0.000 0.000 0.205 69 Q C 2.261 178.244 176.000 -0.027 0.000 0.980 69 Q CA 2.716 58.484 55.803 -0.058 0.000 0.862 69 Q CB -0.685 28.046 28.738 -0.012 0.000 0.905 69 Q HN 0.549 nan 8.270 nan 0.000 0.429 70 T N -1.881 112.662 114.554 -0.018 0.000 2.881 70 T HA -0.058 4.292 4.350 0.000 0.000 0.270 70 T C 1.408 176.115 174.700 0.011 0.000 1.068 70 T CA 1.420 63.520 62.100 -0.001 0.000 1.131 70 T CB -0.394 68.475 68.868 0.001 0.000 0.871 70 T HN 0.499 nan 8.240 nan 0.000 0.479 71 G N -0.017 108.792 108.800 0.015 0.000 2.539 71 G HA2 0.036 3.996 3.960 0.000 0.000 0.215 71 G HA3 0.036 3.996 3.960 0.000 0.000 0.215 71 G C 1.608 176.587 174.900 0.132 0.000 1.141 71 G CA 0.617 45.755 45.100 0.064 0.000 0.806 71 G HN 0.484 nan 8.290 nan 0.000 0.533 72 V N 1.640 121.583 119.914 0.048 0.000 2.407 72 V HA -0.116 4.004 4.120 0.000 0.000 0.248 72 V C 2.152 178.327 176.094 0.135 0.000 1.055 72 V CA 1.994 64.343 62.300 0.081 0.000 1.049 72 V CB -0.322 31.463 31.823 -0.064 0.000 0.662 72 V HN 0.214 nan 8.190 nan 0.000 0.455 73 D N -0.052 120.374 120.400 0.043 0.000 2.347 73 D HA 0.002 4.642 4.640 0.000 0.000 0.213 73 D C 0.590 176.879 176.300 -0.020 0.000 0.985 73 D CA 0.583 54.589 54.000 0.009 0.000 0.879 73 D CB -0.120 40.679 40.800 -0.001 0.000 0.919 73 D HN 0.412 nan 8.370 nan 0.000 0.526 74 N N 0.784 119.469 118.700 -0.025 0.000 2.791 74 N HA 0.112 4.852 4.740 0.000 0.000 0.265 74 N C -1.962 173.459 175.510 -0.148 0.000 1.580 74 N CA -0.929 52.083 53.050 -0.064 0.000 0.809 74 N CB 1.954 40.431 38.487 -0.016 0.000 1.178 74 N HN 0.015 nan 8.380 nan 0.000 0.499 75 P HA -0.086 nan 4.420 nan 0.000 0.216 75 P C 0.857 178.015 177.300 -0.236 0.000 1.150 75 P CA 1.165 63.904 63.100 -0.602 0.000 0.837 75 P CB 0.694 31.920 31.700 -0.789 0.000 0.786 76 G N -1.038 107.671 108.800 -0.151 0.000 3.075 76 G HA2 0.496 4.456 3.960 0.000 0.000 0.253 76 G HA3 0.496 4.456 3.960 0.000 0.000 0.253 76 G C -1.314 173.567 174.900 -0.031 0.000 1.353 76 G CA -0.316 44.738 45.100 -0.077 0.000 1.051 76 G HN 0.134 nan 8.290 nan 0.000 0.553 77 N N -1.328 117.362 118.700 -0.017 0.000 2.503 77 N HA 0.205 4.945 4.740 0.000 0.000 0.287 77 N C 0.430 175.908 175.510 -0.054 0.000 1.096 77 N CA -0.567 52.495 53.050 0.019 0.000 0.936 77 N CB 2.102 40.638 38.487 0.082 0.000 1.570 77 N HN 0.387 nan 8.380 nan 0.000 0.504 78 K N 1.594 121.889 120.400 -0.176 0.000 2.296 78 K HA 0.098 4.418 4.320 0.000 0.000 0.200 78 K C 0.035 176.278 176.600 -0.595 0.000 1.048 78 K CA 0.965 56.969 56.287 -0.471 0.000 0.966 78 K CB 0.103 32.139 32.500 -0.774 0.000 0.754 78 K HN 0.362 nan 8.250 nan 0.000 0.466 79 F N -0.469 119.437 119.950 -0.073 0.000 2.561 79 F HA 0.283 4.810 4.527 0.000 0.000 0.384 79 F C 0.555 176.344 175.800 -0.018 0.000 1.131 79 F CA -1.409 56.490 58.000 -0.169 0.000 1.133 79 F CB -0.018 38.859 39.000 -0.206 0.000 1.506 79 F HN -0.212 nan 8.300 nan 0.000 0.499 80 Y N 0.609 121.070 120.300 0.268 0.000 2.436 80 Y HA 0.447 4.997 4.550 0.000 0.000 0.336 80 Y C 0.740 176.719 175.900 0.131 0.000 1.049 80 Y CA -0.081 58.108 58.100 0.148 0.000 1.294 80 Y CB 0.115 38.656 38.460 0.135 0.000 1.179 80 Y HN 0.750 nan 8.280 nan 0.000 0.520 81 G N 2.640 111.585 108.800 0.242 0.000 2.619 81 G HA2 -0.182 3.778 3.960 0.000 0.000 0.686 81 G HA3 -0.182 3.778 3.960 0.000 0.000 0.686 81 G C -1.456 173.540 174.900 0.160 0.000 1.256 81 G CA -1.143 44.062 45.100 0.175 0.000 0.826 81 G HN 0.621 nan 8.290 nan 0.000 0.619 82 K N 0.622 121.112 120.400 0.151 0.000 2.276 82 K HA 0.380 4.700 4.320 0.000 0.000 0.283 82 K C 0.277 176.999 176.600 0.204 0.000 1.044 82 K CA -0.627 55.748 56.287 0.146 0.000 0.944 82 K CB 0.334 32.896 32.500 0.104 0.000 1.012 82 K HN 0.340 nan 8.250 nan 0.000 0.472 83 K N 2.122 122.603 120.400 0.135 0.000 2.118 83 K HA 0.124 4.444 4.320 0.000 0.000 0.264 83 K C 0.896 177.550 176.600 0.090 0.000 1.000 83 K CA -0.286 56.065 56.287 0.106 0.000 0.929 83 K CB 1.472 34.017 32.500 0.075 0.000 1.021 83 K HN 0.606 nan 8.250 nan 0.000 0.463 84 T N 0.041 114.629 114.554 0.057 0.000 2.770 84 T HA 0.002 4.352 4.350 0.000 0.000 0.258 84 T C 0.975 175.707 174.700 0.053 0.000 1.039 84 T CA 1.334 63.461 62.100 0.044 0.000 1.143 84 T CB -0.250 68.616 68.868 -0.003 0.000 0.866 84 T HN 0.859 nan 8.240 nan 0.000 0.428 85 G N 1.128 109.954 108.800 0.042 0.000 2.137 85 G HA2 -0.241 3.719 3.960 0.000 0.000 0.237 85 G HA3 -0.241 3.719 3.960 0.000 0.000 0.237 85 G C 0.253 175.179 174.900 0.043 0.000 1.002 85 G CA 0.026 45.154 45.100 0.047 0.000 0.702 85 G HN 1.073 nan 8.290 nan 0.000 0.515 86 C N -2.003 117.320 119.300 0.039 0.000 3.285 86 C HA 0.963 5.423 4.460 0.000 0.000 0.325 86 C C -0.046 174.940 174.990 -0.007 0.000 1.304 86 C CA -0.511 58.536 59.018 0.048 0.000 1.319 86 C CB 1.721 29.564 27.740 0.171 0.000 1.640 86 C HN 1.929 nan 8.230 nan 0.000 0.477 87 V N -1.864 118.036 119.914 -0.023 0.000 3.188 87 V HA 0.802 4.922 4.120 0.000 0.000 0.305 87 V C -1.059 174.965 176.094 -0.117 0.000 1.232 87 V CA -0.812 61.412 62.300 -0.127 0.000 1.043 87 V CB 1.674 33.483 31.823 -0.025 0.000 1.068 87 V HN 0.927 nan 8.190 nan 0.000 0.439 88 F N 1.235 121.228 119.950 0.072 0.000 2.379 88 F HA 0.740 5.267 4.527 0.000 0.000 0.332 88 F C 1.554 177.403 175.800 0.081 0.000 1.096 88 F CA 0.377 58.416 58.000 0.065 0.000 1.105 88 F CB 2.105 41.059 39.000 -0.076 0.000 1.189 88 F HN 0.780 nan 8.300 nan 0.000 0.515 89 G N 0.233 109.232 108.800 0.332 0.000 2.576 89 G HA2 0.084 4.044 3.960 0.000 0.000 0.210 89 G HA3 0.084 4.044 3.960 0.000 0.000 0.210 89 G C -0.347 174.664 174.900 0.186 0.000 1.143 89 G CA 0.411 45.643 45.100 0.220 0.000 0.819 89 G HN 0.649 nan 8.290 nan 0.000 0.534 90 D N -1.846 118.676 120.400 0.204 0.000 2.798 90 D HA 0.172 4.812 4.640 0.000 0.000 0.308 90 D C 0.534 176.843 176.300 0.015 0.000 1.187 90 D CA -0.746 53.342 54.000 0.146 0.000 1.033 90 D CB 0.620 41.575 40.800 0.258 0.000 1.445 90 D HN -0.059 nan 8.370 nan 0.000 0.550 91 E N -1.674 118.428 120.200 -0.164 0.000 2.418 91 E HA -0.081 4.269 4.350 0.000 0.000 0.197 91 E C 0.428 176.749 176.600 -0.465 0.000 1.026 91 E CA 0.732 56.891 56.400 -0.402 0.000 0.862 91 E CB -0.046 29.334 29.700 -0.534 0.000 0.799 91 E HN 0.437 nan 8.360 nan 0.000 0.518 92 Y N -1.545 118.723 120.300 -0.053 0.000 2.449 92 Y HA 0.222 4.772 4.550 0.000 0.000 0.254 92 Y C 2.261 178.108 175.900 -0.089 0.000 1.140 92 Y CA -0.099 57.962 58.100 -0.066 0.000 1.272 92 Y CB 0.235 38.661 38.460 -0.056 0.000 1.114 92 Y HN -0.054 nan 8.280 nan 0.000 0.525 93 S N 0.319 116.098 115.700 0.131 0.000 2.374 93 S HA -0.291 4.179 4.470 0.000 0.000 0.227 93 S C 1.773 176.523 174.600 0.250 0.000 1.037 93 S CA 1.968 60.327 58.200 0.265 0.000 1.024 93 S CB -0.615 62.910 63.200 0.541 0.000 0.861 93 S HN 0.643 nan 8.310 nan 0.000 0.456 94 Y N 2.041 122.239 120.300 -0.170 0.000 2.036 94 Y HA -0.212 4.338 4.550 0.000 0.000 0.273 94 Y C 2.371 178.323 175.900 0.087 0.000 1.135 94 Y CA 2.035 60.073 58.100 -0.104 0.000 1.106 94 Y CB -0.545 37.637 38.460 -0.464 0.000 0.976 94 Y HN 0.224 nan 8.280 nan 0.000 0.483 95 E N -0.704 119.479 120.200 -0.029 0.000 2.130 95 E HA -0.286 4.064 4.350 0.000 0.000 0.196 95 E C 2.151 178.629 176.600 -0.203 0.000 0.998 95 E CA 1.588 57.919 56.400 -0.115 0.000 0.806 95 E CB -0.410 29.316 29.700 0.043 0.000 0.738 95 E HN 0.517 nan 8.360 nan 0.000 0.459 96 C N -0.450 118.650 119.300 -0.333 0.000 2.437 96 C HA -0.094 4.366 4.460 0.000 0.000 0.283 96 C C 1.131 175.598 174.990 -0.871 0.000 1.424 96 C CA 0.415 59.075 59.018 -0.595 0.000 1.782 96 C CB -0.921 26.336 27.740 -0.804 0.000 1.833 96 C HN 0.410 nan 8.230 nan 0.000 0.532 97 Y N -0.781 119.354 120.300 -0.274 0.000 2.696 97 Y HA 0.202 4.752 4.550 0.000 0.000 0.255 97 Y C 1.618 177.324 175.900 -0.324 0.000 1.103 97 Y CA -0.442 57.141 58.100 -0.862 0.000 1.126 97 Y CB -0.397 37.746 38.460 -0.527 0.000 1.197 97 Y HN 0.077 nan 8.280 nan 0.000 0.574 98 K N 1.863 122.174 120.400 -0.148 0.000 2.034 98 K HA -0.316 4.004 4.320 0.000 0.000 0.214 98 K C 1.901 178.535 176.600 0.058 0.000 1.051 98 K CA 2.412 58.553 56.287 -0.243 0.000 0.931 98 K CB 0.008 32.332 32.500 -0.293 0.000 0.715 98 K HN 0.532 nan 8.250 nan 0.000 0.446 99 E N -0.730 119.604 120.200 0.224 0.000 2.171 99 E HA -0.230 4.120 4.350 0.000 0.000 0.197 99 E C 1.816 178.591 176.600 0.291 0.000 0.997 99 E CA 1.365 57.923 56.400 0.264 0.000 0.810 99 E CB -0.180 29.692 29.700 0.287 0.000 0.738 99 E HN 0.449 nan 8.360 nan 0.000 0.467 100 F N -0.255 119.808 119.950 0.188 0.000 2.118 100 F HA -0.066 4.461 4.527 0.000 0.000 0.293 100 F C 1.613 177.458 175.800 0.075 0.000 1.102 100 F CA 1.112 59.179 58.000 0.111 0.000 1.247 100 F CB -0.331 38.715 39.000 0.077 0.000 1.017 100 F HN -0.024 nan 8.300 nan 0.000 0.475 101 F N 1.257 121.335 119.950 0.212 0.000 2.216 101 F HA -0.156 4.371 4.527 0.000 0.000 0.300 101 F C 2.173 178.079 175.800 0.178 0.000 1.085 101 F CA 1.465 59.570 58.000 0.175 0.000 1.326 101 F CB -1.065 38.216 39.000 0.467 0.000 1.027 101 F HN -0.002 nan 8.300 nan 0.000 0.497 102 D N 0.174 120.788 120.400 0.357 0.000 2.182 102 D HA -0.148 4.492 4.640 0.000 0.000 0.201 102 D C 2.034 178.468 176.300 0.222 0.000 0.986 102 D CA 1.105 55.304 54.000 0.332 0.000 0.847 102 D CB -0.246 40.717 40.800 0.271 0.000 0.942 102 D HN 0.292 nan 8.370 nan 0.000 0.467 103 K N -0.295 120.166 120.400 0.101 0.000 2.228 103 K HA 0.017 4.337 4.320 0.000 0.000 0.202 103 K C 2.132 178.745 176.600 0.023 0.000 1.051 103 K CA 0.445 56.756 56.287 0.040 0.000 0.960 103 K CB 0.020 32.500 32.500 -0.034 0.000 0.743 103 K HN 0.202 nan 8.250 nan 0.000 0.458 104 C N 0.980 120.273 119.300 -0.013 0.000 2.486 104 C HA 0.063 4.523 4.460 0.000 0.000 0.279 104 C C 2.549 177.617 174.990 0.129 0.000 1.302 104 C CA 0.104 59.129 59.018 0.012 0.000 1.720 104 C CB -0.568 27.174 27.740 0.003 0.000 2.030 104 C HN 0.366 nan 8.230 nan 0.000 0.490 105 I N 1.199 121.914 120.570 0.240 0.000 2.361 105 I HA -0.215 3.955 4.170 0.000 0.000 0.251 105 I C 2.608 178.930 176.117 0.341 0.000 1.133 105 I CA 1.738 63.245 61.300 0.344 0.000 1.413 105 I CB -0.452 37.788 38.000 0.400 0.000 1.073 105 I HN 0.453 nan 8.210 nan 0.000 0.424 106 E N 1.030 121.398 120.200 0.280 0.000 2.112 106 E HA -0.248 4.102 4.350 0.000 0.000 0.190 106 E C 2.082 178.818 176.600 0.226 0.000 0.979 106 E CA 0.930 57.495 56.400 0.276 0.000 0.814 106 E CB 0.076 29.909 29.700 0.221 0.000 0.762 106 E HN 0.438 nan 8.360 nan 0.000 0.460 107 E N 0.351 120.643 120.200 0.154 0.000 2.031 107 E HA -0.208 4.142 4.350 0.000 0.000 0.193 107 E C 1.995 178.617 176.600 0.036 0.000 0.994 107 E CA 1.696 58.163 56.400 0.112 0.000 0.800 107 E CB -0.101 29.651 29.700 0.086 0.000 0.752 107 E HN 0.354 nan 8.360 nan 0.000 0.447 108 I N 0.166 120.758 120.570 0.038 0.000 2.193 108 I HA -0.218 3.952 4.170 0.000 0.000 0.240 108 I C 2.150 178.201 176.117 -0.112 0.000 1.084 108 I CA 1.069 62.369 61.300 0.001 0.000 1.365 108 I CB -0.244 37.586 38.000 -0.283 0.000 1.064 108 I HN 0.235 nan 8.210 nan 0.000 0.410 109 H N -0.481 118.640 119.070 0.086 0.000 2.575 109 H HA 0.116 4.672 4.556 0.000 0.000 0.267 109 H C 0.116 175.557 175.328 0.188 0.000 0.966 109 H CA 0.178 56.296 56.048 0.116 0.000 1.165 109 H CB 0.149 29.994 29.762 0.138 0.000 1.433 109 H HN 0.334 nan 8.280 nan 0.000 0.544 110 H N -0.976 118.283 119.070 0.315 0.000 2.776 110 H HA -0.222 4.334 4.556 0.000 0.000 0.300 110 H C -0.287 175.204 175.328 0.271 0.000 1.161 110 H CA 0.742 56.930 56.048 0.234 0.000 1.147 110 H CB -2.479 27.386 29.762 0.172 0.000 1.366 110 H HN 0.303 nan 8.280 nan 0.000 0.397 111 F N 1.291 121.401 119.950 0.268 0.000 2.415 111 F HA 0.384 4.911 4.527 0.000 0.000 0.348 111 F C 0.510 176.410 175.800 0.167 0.000 1.119 111 F CA -0.702 57.412 58.000 0.190 0.000 1.069 111 F CB 0.694 39.790 39.000 0.159 0.000 1.124 111 F HN -0.143 nan 8.300 nan 0.000 0.472 112 K N 6.180 126.454 120.400 -0.210 0.000 2.148 112 K HA 0.317 4.637 4.320 0.000 0.000 0.239 112 K C -1.963 174.592 176.600 -0.075 0.000 1.018 112 K CA -1.611 54.631 56.287 -0.075 0.000 0.923 112 K CB 0.802 33.245 32.500 -0.094 0.000 1.117 112 K HN 0.319 nan 8.250 nan 0.000 0.477 113 P HA -0.104 nan 4.420 nan 0.000 0.226 113 P C 0.804 178.111 177.300 0.013 0.000 1.153 113 P CA 1.031 64.187 63.100 0.095 0.000 0.777 113 P CB 0.212 31.978 31.700 0.111 0.000 0.794 114 S N -2.746 112.913 115.700 -0.068 0.000 2.478 114 S HA 0.026 4.496 4.470 0.000 0.000 0.222 114 S C 0.943 175.445 174.600 -0.164 0.000 1.008 114 S CA 0.093 58.246 58.200 -0.079 0.000 0.928 114 S CB -0.653 62.512 63.200 -0.058 0.000 0.781 114 S HN 0.021 nan 8.310 nan 0.000 0.518 115 D N 2.029 122.193 120.400 -0.392 0.000 2.371 115 D HA 0.359 4.999 4.640 0.000 0.000 0.242 115 D C -0.150 175.934 176.300 -0.360 0.000 1.218 115 D CA 0.295 53.950 54.000 -0.575 0.000 0.945 115 D CB 0.720 40.815 40.800 -1.174 0.000 1.137 115 D HN 0.293 nan 8.370 nan 0.000 0.464 116 K N 0.046 120.421 120.400 -0.041 0.000 2.502 116 K HA 0.177 4.497 4.320 0.000 0.000 0.257 116 K C -1.105 175.761 176.600 0.442 0.000 0.938 116 K CA -0.681 55.793 56.287 0.313 0.000 0.819 116 K CB 1.476 34.061 32.500 0.141 0.000 1.333 116 K HN 0.360 nan 8.250 nan 0.000 0.434 117 H N 3.833 123.069 119.070 0.276 0.000 2.848 117 H HA 0.198 4.754 4.556 0.000 0.000 0.317 117 H C -1.908 173.469 175.328 0.083 0.000 1.046 117 H CA -0.673 55.440 56.048 0.109 0.000 1.470 117 H CB 0.800 30.503 29.762 -0.097 0.000 1.483 117 H HN 0.392 nan 8.280 nan 0.000 0.548 118 P HA 0.185 nan 4.420 nan 0.000 0.286 118 P C -0.983 176.223 177.300 -0.156 0.000 1.293 118 P CA -0.699 62.290 63.100 -0.186 0.000 0.770 118 P CB 0.572 32.169 31.700 -0.172 0.000 1.206 119 A N 0.542 123.336 122.820 -0.044 0.000 2.363 119 A HA 0.476 4.796 4.320 0.000 0.000 0.270 119 A C -2.004 175.600 177.584 0.032 0.000 1.121 119 A CA -1.233 50.816 52.037 0.021 0.000 0.800 119 A CB -1.441 17.576 19.000 0.028 0.000 1.052 119 A HN 0.383 nan 8.150 nan 0.000 0.493 120 P HA 0.117 nan 4.420 nan 0.000 0.266 120 P C -0.849 176.517 177.300 0.110 0.000 1.186 120 P CA 0.563 63.745 63.100 0.137 0.000 0.767 120 P CB 0.404 32.207 31.700 0.170 0.000 0.820 121 D N 2.176 122.661 120.400 0.141 0.000 2.358 121 D HA 0.186 4.826 4.640 0.000 0.000 0.253 121 D C -0.196 176.237 176.300 0.222 0.000 1.288 121 D CA -0.270 53.816 54.000 0.142 0.000 0.950 121 D CB 0.144 41.016 40.800 0.121 0.000 1.197 121 D HN 0.133 nan 8.370 nan 0.000 0.550 122 L N 1.901 123.227 121.223 0.172 0.000 2.700 122 L HA 0.295 4.635 4.340 0.000 0.000 0.234 122 L C 0.468 177.331 176.870 -0.012 0.000 1.156 122 L CA -0.220 54.716 54.840 0.161 0.000 0.946 122 L CB 0.219 42.328 42.059 0.083 0.000 1.216 122 L HN 0.253 nan 8.230 nan 0.000 0.493 123 D N 0.243 120.675 120.400 0.054 0.000 2.374 123 D HA -0.000 4.640 4.640 0.000 0.000 0.240 123 D C 1.444 177.743 176.300 -0.002 0.000 1.229 123 D CA -0.157 53.833 54.000 -0.016 0.000 0.895 123 D CB 0.671 41.461 40.800 -0.017 0.000 1.046 123 D HN 0.368 nan 8.370 nan 0.000 0.498 124 H N 1.977 120.926 119.070 -0.201 0.000 2.521 124 H HA 0.026 4.582 4.556 0.000 0.000 0.286 124 H C 0.957 176.325 175.328 0.068 0.000 1.034 124 H CA 0.750 56.767 56.048 -0.052 0.000 1.278 124 H CB 0.121 29.738 29.762 -0.242 0.000 1.386 124 H HN 0.241 nan 8.280 nan 0.000 0.567 125 N N 0.972 119.353 118.700 -0.532 0.000 2.270 125 N HA -0.089 4.651 4.740 0.000 0.000 0.181 125 N C 1.204 176.649 175.510 -0.108 0.000 1.016 125 N CA 0.660 53.500 53.050 -0.350 0.000 0.870 125 N CB 0.048 38.306 38.487 -0.382 0.000 0.979 125 N HN 0.356 nan 8.380 nan 0.000 0.431 126 K N 0.974 121.344 120.400 -0.051 0.000 2.442 126 K HA -0.003 4.317 4.320 0.000 0.000 0.198 126 K C 0.631 177.259 176.600 0.046 0.000 1.042 126 K CA -0.141 56.150 56.287 0.008 0.000 0.958 126 K CB -0.559 31.960 32.500 0.031 0.000 0.766 126 K HN 0.132 nan 8.250 nan 0.000 0.474 127 L N 1.280 122.552 121.223 0.082 0.000 2.453 127 L HA -0.015 4.325 4.340 0.000 0.000 0.272 127 L C -0.476 176.427 176.870 0.054 0.000 1.182 127 L CA 0.172 55.075 54.840 0.105 0.000 0.858 127 L CB 0.832 43.003 42.059 0.187 0.000 1.120 127 L HN -0.226 nan 8.230 nan 0.000 0.474 128 V N 6.447 126.387 119.914 0.043 0.000 2.293 128 V HA 0.764 4.884 4.120 0.000 0.000 0.275 128 V C 0.727 176.827 176.094 0.010 0.000 1.021 128 V CA 0.237 62.550 62.300 0.023 0.000 0.815 128 V CB -0.176 31.661 31.823 0.024 0.000 1.025 128 V HN 1.176 nan 8.190 nan 0.000 0.448 129 G N 3.810 112.600 108.800 -0.017 0.000 2.499 129 G HA2 0.318 4.278 3.960 0.000 0.000 0.232 129 G HA3 0.318 4.278 3.960 0.000 0.000 0.232 129 G C 0.679 175.493 174.900 -0.143 0.000 1.251 129 G CA -0.073 44.987 45.100 -0.066 0.000 0.917 129 G HN 2.219 nan 8.290 nan 0.000 0.580 130 G N -2.843 105.754 108.800 -0.338 0.000 2.142 130 G HA2 0.215 4.175 3.960 0.000 0.000 0.225 130 G HA3 0.215 4.175 3.960 0.000 0.000 0.225 130 G C 0.029 174.435 174.900 -0.823 0.000 1.015 130 G CA 0.783 45.515 45.100 -0.614 0.000 0.716 130 G HN 1.953 nan 8.290 nan 0.000 0.508 131 V N 0.657 120.075 119.914 -0.827 0.000 2.419 131 V HA 0.625 4.745 4.120 0.000 0.000 0.287 131 V C -0.129 175.700 176.094 -0.441 0.000 1.017 131 V CA -0.861 61.131 62.300 -0.513 0.000 0.844 131 V CB 0.832 32.535 31.823 -0.200 0.000 1.011 131 V HN 0.286 nan 8.190 nan 0.000 0.429 132 F N 1.050 121.034 119.950 0.056 0.000 2.425 132 F HA 0.444 4.971 4.527 0.000 0.000 0.331 132 F C 1.026 176.879 175.800 0.088 0.000 1.085 132 F CA -0.875 57.165 58.000 0.066 0.000 1.028 132 F CB 1.131 40.175 39.000 0.073 0.000 1.177 132 F HN 0.396 nan 8.300 nan 0.000 0.487 133 E N 1.852 122.248 120.200 0.328 0.000 2.757 133 E HA -0.176 4.174 4.350 0.000 0.000 0.238 133 E C 0.535 177.293 176.600 0.262 0.000 1.057 133 E CA 0.059 56.626 56.400 0.279 0.000 0.952 133 E CB 0.113 30.037 29.700 0.373 0.000 0.934 133 E HN 0.571 nan 8.360 nan 0.000 0.518 134 D N 3.846 124.349 120.400 0.172 0.000 2.248 134 D HA -0.282 4.358 4.640 0.000 0.000 0.191 134 D C 1.579 177.922 176.300 0.071 0.000 1.013 134 D CA 1.506 55.576 54.000 0.116 0.000 0.883 134 D CB 0.154 41.000 40.800 0.076 0.000 0.915 134 D HN 0.368 nan 8.370 nan 0.000 0.448 135 K N -1.684 118.737 120.400 0.036 0.000 2.281 135 K HA -0.182 4.138 4.320 0.000 0.000 0.203 135 K C 1.308 177.710 176.600 -0.330 0.000 1.046 135 K CA 1.109 57.304 56.287 -0.154 0.000 0.938 135 K CB -0.011 32.353 32.500 -0.226 0.000 0.737 135 K HN 0.350 nan 8.250 nan 0.000 0.458 136 Y N -1.280 119.054 120.300 0.056 0.000 2.609 136 Y HA 0.143 4.693 4.550 0.000 0.000 0.281 136 Y C 0.429 176.353 175.900 0.040 0.000 1.132 136 Y CA -0.380 57.745 58.100 0.041 0.000 1.264 136 Y CB 0.852 39.325 38.460 0.021 0.000 1.325 136 Y HN -0.320 nan 8.280 nan 0.000 0.514 137 V N 2.905 122.945 119.914 0.210 0.000 2.318 137 V HA 0.170 4.290 4.120 0.000 0.000 0.271 137 V C 0.406 176.583 176.094 0.139 0.000 1.030 137 V CA -0.609 61.780 62.300 0.148 0.000 0.844 137 V CB 1.294 33.211 31.823 0.157 0.000 1.015 137 V HN 0.209 nan 8.190 nan 0.000 0.460 138 K N 2.477 122.949 120.400 0.119 0.000 2.262 138 K HA 0.170 4.490 4.320 0.000 0.000 0.200 138 K C 0.641 177.280 176.600 0.066 0.000 1.049 138 K CA 0.543 56.887 56.287 0.095 0.000 0.979 138 K CB 0.407 32.967 32.500 0.099 0.000 0.773 138 K HN 0.774 nan 8.250 nan 0.000 0.474 139 S N -1.043 114.682 115.700 0.042 0.000 2.552 139 S HA 0.453 4.923 4.470 0.000 0.000 0.272 139 S C -0.870 173.691 174.600 -0.066 0.000 1.150 139 S CA -1.173 57.000 58.200 -0.045 0.000 0.849 139 S CB 1.315 64.409 63.200 -0.177 0.000 1.113 139 S HN 0.080 nan 8.310 nan 0.000 0.458 140 C N 1.192 120.471 119.300 -0.036 0.000 2.563 140 C HA 0.943 5.403 4.460 0.000 0.000 0.314 140 C C -0.064 174.906 174.990 -0.032 0.000 1.199 140 C CA -0.547 58.469 59.018 -0.003 0.000 1.564 140 C CB 1.608 29.400 27.740 0.087 0.000 2.173 140 C HN 1.053 nan 8.230 nan 0.000 0.485 141 R N 1.878 122.347 120.500 -0.051 0.000 2.626 141 R HA 0.739 5.079 4.340 0.000 0.000 0.274 141 R C -2.051 174.189 176.300 -0.101 0.000 1.031 141 R CA -0.509 55.555 56.100 -0.060 0.000 0.898 141 R CB 1.161 31.399 30.300 -0.102 0.000 1.222 141 R HN 0.818 nan 8.270 nan 0.000 0.455 142 I N 4.797 125.287 120.570 -0.133 0.000 2.583 142 I HA 0.295 4.465 4.170 0.000 0.000 0.276 142 I C -0.283 175.595 176.117 -0.398 0.000 1.089 142 I CA -0.658 60.428 61.300 -0.356 0.000 1.103 142 I CB 1.380 39.051 38.000 -0.548 0.000 1.209 142 I HN 0.465 nan 8.210 nan 0.000 0.484 143 R N 5.539 125.880 120.500 -0.265 0.000 2.500 143 R HA 0.756 5.096 4.340 0.000 0.000 0.277 143 R C -0.676 175.577 176.300 -0.078 0.000 1.026 143 R CA -0.078 55.941 56.100 -0.136 0.000 1.058 143 R CB 1.909 32.099 30.300 -0.183 0.000 1.078 143 R HN 0.774 nan 8.270 nan 0.000 0.509 144 C N 0.169 119.548 119.300 0.130 0.000 3.318 144 C HA 0.967 5.427 4.460 0.000 0.000 0.329 144 C C -0.239 174.771 174.990 0.035 0.000 1.449 144 C CA -0.352 58.734 59.018 0.113 0.000 1.397 144 C CB 1.205 29.119 27.740 0.291 0.000 1.810 144 C HN 0.922 nan 8.230 nan 0.000 0.449 145 G N 0.871 109.669 108.800 -0.003 0.000 2.659 145 G HA2 0.784 4.744 3.960 0.000 0.000 0.296 145 G HA3 0.784 4.744 3.960 0.000 0.000 0.296 145 G C -1.658 173.196 174.900 -0.076 0.000 1.369 145 G CA -0.504 44.579 45.100 -0.028 0.000 0.937 145 G HN 0.845 nan 8.290 nan 0.000 0.485 146 R N -0.192 120.267 120.500 -0.067 0.000 2.836 146 R HA 0.801 5.141 4.340 0.000 0.000 0.269 146 R C -0.981 175.335 176.300 0.025 0.000 1.010 146 R CA -0.838 55.219 56.100 -0.072 0.000 0.930 146 R CB 1.926 32.136 30.300 -0.150 0.000 1.218 146 R HN 0.509 nan 8.270 nan 0.000 0.473 147 S N 0.028 115.777 115.700 0.081 0.000 2.526 147 S HA 0.392 4.862 4.470 0.000 0.000 0.293 147 S C -0.491 174.246 174.600 0.228 0.000 1.092 147 S CA -0.740 57.583 58.200 0.205 0.000 0.980 147 S CB 2.344 65.594 63.200 0.084 0.000 1.048 147 S HN 0.252 nan 8.310 nan 0.000 0.483 148 V N 3.703 123.782 119.914 0.276 0.000 2.439 148 V HA 0.182 4.302 4.120 0.000 0.000 0.271 148 V C 0.712 176.831 176.094 0.043 0.000 1.040 148 V CA -0.245 62.075 62.300 0.033 0.000 1.002 148 V CB 0.377 32.094 31.823 -0.176 0.000 1.000 148 V HN 0.733 nan 8.190 nan 0.000 0.477 149 K N 3.828 124.253 120.400 0.041 0.000 2.451 149 K HA 0.349 4.669 4.320 0.000 0.000 0.280 149 K C 1.069 177.674 176.600 0.008 0.000 1.020 149 K CA 0.956 57.254 56.287 0.018 0.000 1.008 149 K CB 0.274 32.781 32.500 0.012 0.000 0.917 149 K HN 1.060 nan 8.250 nan 0.000 0.478 150 G N 1.811 110.612 108.800 0.001 0.000 2.148 150 G HA2 -0.173 3.787 3.960 0.000 0.000 0.203 150 G HA3 -0.173 3.787 3.960 0.000 0.000 0.203 150 G C -0.620 174.302 174.900 0.036 0.000 0.993 150 G CA -0.097 45.015 45.100 0.020 0.000 0.661 150 G HN 0.524 nan 8.290 nan 0.000 0.518 151 V N 0.063 120.003 119.914 0.045 0.000 2.888 151 V HA 0.536 4.656 4.120 0.000 0.000 0.309 151 V C 1.134 177.312 176.094 0.139 0.000 1.114 151 V CA -0.893 61.441 62.300 0.057 0.000 0.940 151 V CB 1.567 33.364 31.823 -0.044 0.000 1.021 151 V HN 0.426 nan 8.190 nan 0.000 0.426 152 C N 3.713 123.094 119.300 0.136 0.000 2.796 152 C HA 0.212 4.672 4.460 0.000 0.000 0.394 152 C C 0.760 175.884 174.990 0.223 0.000 1.276 152 C CA -0.066 59.046 59.018 0.156 0.000 2.038 152 C CB -0.551 27.260 27.740 0.118 0.000 2.709 152 C HN 0.663 nan 8.230 nan 0.000 0.709 153 L N 3.235 124.538 121.223 0.133 0.000 2.431 153 L HA 0.265 4.605 4.340 0.000 0.000 0.260 153 L C -1.359 175.540 176.870 0.049 0.000 1.098 153 L CA -1.377 53.465 54.840 0.003 0.000 0.800 153 L CB 0.102 42.137 42.059 -0.040 0.000 1.210 153 L HN 0.397 nan 8.230 nan 0.000 0.465 154 P HA -0.106 nan 4.420 nan 0.000 0.219 154 P C -1.737 175.595 177.300 0.055 0.000 1.144 154 P CA 1.194 64.319 63.100 0.042 0.000 0.806 154 P CB -0.525 31.177 31.700 0.004 0.000 0.771 155 P HA 0.015 nan 4.420 nan 0.000 0.224 155 P C 0.901 178.239 177.300 0.064 0.000 1.157 155 P CA 1.365 64.499 63.100 0.056 0.000 0.799 155 P CB -0.152 31.585 31.700 0.061 0.000 0.809 156 A N -1.234 121.631 122.820 0.075 0.000 2.358 156 A HA 0.281 4.601 4.320 0.000 0.000 0.223 156 A C 1.065 178.685 177.584 0.060 0.000 1.218 156 A CA -0.180 51.898 52.037 0.067 0.000 0.942 156 A CB -0.803 18.249 19.000 0.086 0.000 1.005 156 A HN 0.128 nan 8.150 nan 0.000 0.514 157 M N 0.685 120.334 119.600 0.081 0.000 2.232 157 M HA 0.438 4.918 4.480 0.000 0.000 0.321 157 M C 0.434 176.769 176.300 0.058 0.000 1.101 157 M CA 0.276 55.625 55.300 0.082 0.000 1.181 157 M CB 0.246 32.923 32.600 0.127 0.000 1.432 157 M HN 0.244 nan 8.290 nan 0.000 0.457 158 S N 1.853 117.580 115.700 0.046 0.000 2.666 158 S HA 0.437 4.907 4.470 0.000 0.000 0.279 158 S C 0.826 175.454 174.600 0.046 0.000 1.149 158 S CA -0.853 57.373 58.200 0.042 0.000 1.020 158 S CB 1.256 64.478 63.200 0.037 0.000 1.127 158 S HN 0.851 nan 8.310 nan 0.000 0.537 159 R N -0.202 120.326 120.500 0.047 0.000 2.080 159 R HA 0.117 4.457 4.340 0.000 0.000 0.222 159 R C 2.594 178.911 176.300 0.028 0.000 1.107 159 R CA 1.018 57.142 56.100 0.040 0.000 0.980 159 R CB -0.897 29.429 30.300 0.043 0.000 0.879 159 R HN 0.757 nan 8.270 nan 0.000 0.439 160 A N 1.449 124.287 122.820 0.031 0.000 1.902 160 A HA -0.183 4.137 4.320 0.000 0.000 0.217 160 A C 1.906 179.494 177.584 0.007 0.000 1.181 160 A CA 1.290 53.340 52.037 0.022 0.000 0.623 160 A CB -0.312 18.708 19.000 0.032 0.000 0.818 160 A HN 0.282 nan 8.150 nan 0.000 0.443 161 E N -0.845 119.362 120.200 0.011 0.000 2.038 161 E HA -0.230 4.120 4.350 0.000 0.000 0.195 161 E C 2.353 178.938 176.600 -0.026 0.000 1.000 161 E CA 1.346 57.743 56.400 -0.005 0.000 0.803 161 E CB -0.185 29.526 29.700 0.017 0.000 0.750 161 E HN 0.585 nan 8.360 nan 0.000 0.448 162 R N 0.919 121.420 120.500 0.001 0.000 2.096 162 R HA -0.126 4.214 4.340 0.000 0.000 0.235 162 R C 2.272 178.556 176.300 -0.027 0.000 1.127 162 R CA 1.313 57.412 56.100 -0.002 0.000 0.968 162 R CB 0.035 30.352 30.300 0.029 0.000 0.861 162 R HN 0.019 nan 8.270 nan 0.000 0.440 163 R N 0.003 120.492 120.500 -0.018 0.000 2.120 163 R HA -0.136 4.204 4.340 0.000 0.000 0.234 163 R C 2.254 178.524 176.300 -0.049 0.000 1.123 163 R CA 1.196 57.282 56.100 -0.023 0.000 0.975 163 R CB -0.368 29.928 30.300 -0.007 0.000 0.866 163 R HN 0.187 nan 8.270 nan 0.000 0.446 164 L N 0.428 121.615 121.223 -0.060 0.000 2.027 164 L HA -0.137 4.203 4.340 0.000 0.000 0.206 164 L C 2.014 178.799 176.870 -0.142 0.000 1.074 164 L CA 1.546 56.334 54.840 -0.087 0.000 0.745 164 L CB -0.277 41.736 42.059 -0.077 0.000 0.898 164 L HN -0.094 nan 8.230 nan 0.000 0.433 165 V N -0.123 119.691 119.914 -0.165 0.000 2.261 165 V HA -0.334 3.786 4.120 0.000 0.000 0.246 165 V C 2.528 178.505 176.094 -0.195 0.000 1.047 165 V CA 2.037 64.203 62.300 -0.223 0.000 1.015 165 V CB -0.729 30.931 31.823 -0.271 0.000 0.642 165 V HN 0.616 nan 8.190 nan 0.000 0.446 166 E N 0.174 120.290 120.200 -0.141 0.000 2.068 166 E HA -0.339 4.011 4.350 0.000 0.000 0.207 166 E C 2.406 178.871 176.600 -0.225 0.000 1.032 166 E CA 2.051 58.355 56.400 -0.160 0.000 0.839 166 E CB -0.184 29.480 29.700 -0.060 0.000 0.758 166 E HN 0.364 nan 8.360 nan 0.000 0.457 167 K N 0.343 120.649 120.400 -0.157 0.000 1.977 167 K HA -0.160 4.160 4.320 0.000 0.000 0.218 167 K C 2.227 178.716 176.600 -0.185 0.000 1.051 167 K CA 1.562 57.763 56.287 -0.143 0.000 0.953 167 K CB -0.828 31.617 32.500 -0.091 0.000 0.727 167 K HN 0.152 nan 8.250 nan 0.000 0.445 168 V N 0.996 120.777 119.914 -0.222 0.000 2.370 168 V HA -0.254 3.866 4.120 0.000 0.000 0.252 168 V C 2.430 178.323 176.094 -0.334 0.000 1.068 168 V CA 1.758 63.853 62.300 -0.340 0.000 1.061 168 V CB -0.207 31.288 31.823 -0.547 0.000 0.656 168 V HN 0.129 nan 8.190 nan 0.000 0.455 169 V N -0.127 119.607 119.914 -0.299 0.000 2.575 169 V HA -0.087 4.033 4.120 0.000 0.000 0.242 169 V C 2.517 178.431 176.094 -0.300 0.000 1.045 169 V CA 1.566 63.701 62.300 -0.275 0.000 1.065 169 V CB 0.058 31.737 31.823 -0.241 0.000 0.717 169 V HN 0.734 nan 8.190 nan 0.000 0.467 170 S N -0.054 115.430 115.700 -0.360 0.000 2.423 170 S HA -0.212 4.258 4.470 0.000 0.000 0.231 170 S C 1.548 176.013 174.600 -0.224 0.000 1.014 170 S CA 1.551 59.507 58.200 -0.406 0.000 0.965 170 S CB -0.421 62.355 63.200 -0.706 0.000 0.785 170 S HN 0.531 nan 8.310 nan 0.000 0.495 171 D N 2.436 122.731 120.400 -0.176 0.000 2.097 171 D HA 0.132 4.772 4.640 0.000 0.000 0.197 171 D C 2.351 178.596 176.300 -0.092 0.000 0.984 171 D CA 1.457 55.398 54.000 -0.097 0.000 0.826 171 D CB -0.778 39.982 40.800 -0.067 0.000 0.973 171 D HN 0.507 nan 8.370 nan 0.000 0.460 172 A N 0.854 123.604 122.820 -0.118 0.000 1.865 172 A HA -0.155 4.165 4.320 0.000 0.000 0.217 172 A C 2.239 179.733 177.584 -0.150 0.000 1.191 172 A CA 1.139 53.115 52.037 -0.100 0.000 0.623 172 A CB -1.045 17.897 19.000 -0.096 0.000 0.826 172 A HN 0.271 nan 8.150 nan 0.000 0.444 173 L N -0.047 121.014 121.223 -0.270 0.000 2.551 173 L HA -0.121 4.219 4.340 0.000 0.000 0.230 173 L C 2.294 179.058 176.870 -0.177 0.000 1.163 173 L CA 0.455 55.042 54.840 -0.423 0.000 0.826 173 L CB -0.630 40.852 42.059 -0.961 0.000 0.943 173 L HN 0.504 nan 8.230 nan 0.000 0.452 174 G N -0.569 108.186 108.800 -0.075 0.000 2.848 174 G HA2 0.011 3.971 3.960 0.000 0.000 0.208 174 G HA3 0.011 3.971 3.960 0.000 0.000 0.208 174 G C 1.281 176.198 174.900 0.028 0.000 1.152 174 G CA 0.507 45.623 45.100 0.026 0.000 0.789 174 G HN 0.480 nan 8.290 nan 0.000 0.531 175 G N -0.171 108.625 108.800 -0.006 0.000 3.159 175 G HA2 0.332 4.292 3.960 0.000 0.000 0.232 175 G HA3 0.332 4.292 3.960 0.000 0.000 0.232 175 G C 0.414 175.321 174.900 0.011 0.000 1.116 175 G CA -0.469 44.631 45.100 0.000 0.000 0.767 175 G HN 0.310 nan 8.290 nan 0.000 0.547 176 L N 1.546 122.790 121.223 0.035 0.000 2.410 176 L HA 0.349 4.689 4.340 0.000 0.000 0.273 176 L C 0.219 177.159 176.870 0.116 0.000 1.144 176 L CA 0.213 55.097 54.840 0.074 0.000 0.863 176 L CB 0.979 43.121 42.059 0.137 0.000 1.140 176 L HN 0.044 nan 8.230 nan 0.000 0.463 177 K N 1.942 122.382 120.400 0.068 0.000 2.378 177 K HA 0.732 5.052 4.320 0.000 0.000 0.244 177 K C 0.269 176.894 176.600 0.042 0.000 1.039 177 K CA -0.330 55.991 56.287 0.057 0.000 0.863 177 K CB 1.821 34.339 32.500 0.029 0.000 1.326 177 K HN 0.674 nan 8.250 nan 0.000 0.460 178 G N 1.742 110.562 108.800 0.034 0.000 2.550 178 G HA2 -0.355 3.605 3.960 0.000 0.000 0.277 178 G HA3 -0.355 3.605 3.960 0.000 0.000 0.277 178 G C 0.527 175.446 174.900 0.031 0.000 1.190 178 G CA 0.770 45.883 45.100 0.020 0.000 0.971 178 G HN 0.891 nan 8.290 nan 0.000 0.559 179 D N 0.774 121.182 120.400 0.014 0.000 2.264 179 D HA -0.038 4.602 4.640 0.000 0.000 0.208 179 D C 2.410 178.742 176.300 0.053 0.000 0.966 179 D CA 1.725 55.738 54.000 0.022 0.000 0.864 179 D CB -0.301 40.500 40.800 0.002 0.000 0.933 179 D HN 0.583 nan 8.370 nan 0.000 0.499 180 L N 0.073 121.330 121.223 0.057 0.000 2.558 180 L HA 0.314 4.654 4.340 0.000 0.000 0.225 180 L C 1.475 178.555 176.870 0.349 0.000 1.128 180 L CA -0.254 54.681 54.840 0.159 0.000 0.868 180 L CB -0.359 41.687 42.059 -0.021 0.000 1.006 180 L HN -0.053 nan 8.230 nan 0.000 0.454 181 A N 0.533 123.488 122.820 0.224 0.000 2.507 181 A HA 0.531 4.851 4.320 0.000 0.000 0.235 181 A C 0.690 178.388 177.584 0.190 0.000 1.070 181 A CA 0.830 53.021 52.037 0.257 0.000 0.768 181 A CB 0.030 19.114 19.000 0.139 0.000 1.011 181 A HN 0.351 nan 8.150 nan 0.000 0.502 182 G N 0.025 108.940 108.800 0.191 0.000 2.335 182 G HA2 0.488 4.448 3.960 0.000 0.000 0.291 182 G HA3 0.488 4.448 3.960 0.000 0.000 0.291 182 G C -1.208 173.576 174.900 -0.192 0.000 1.261 182 G CA -0.135 44.848 45.100 -0.195 0.000 0.871 182 G HN 0.862 nan 8.290 nan 0.000 0.491 183 K N -1.001 119.011 120.400 -0.647 0.000 2.477 183 K HA 0.591 4.911 4.320 0.000 0.000 0.255 183 K C -1.679 174.531 176.600 -0.650 0.000 0.952 183 K CA -0.839 55.160 56.287 -0.480 0.000 0.826 183 K CB 2.536 34.702 32.500 -0.557 0.000 1.331 183 K HN 0.523 nan 8.250 nan 0.000 0.437 184 Y N 1.811 121.885 120.300 -0.377 0.000 2.307 184 Y HA 0.315 4.865 4.550 0.000 0.000 0.324 184 Y C -1.334 174.213 175.900 -0.588 0.000 1.238 184 Y CA -0.192 57.784 58.100 -0.207 0.000 1.280 184 Y CB 0.701 39.181 38.460 0.034 0.000 1.248 184 Y HN 0.490 nan 8.280 nan 0.000 0.508 185 Y N 5.282 125.178 120.300 -0.673 0.000 2.544 185 Y HA 0.308 4.858 4.550 0.000 0.000 0.347 185 Y C -2.349 173.105 175.900 -0.742 0.000 1.089 185 Y CA -2.554 55.194 58.100 -0.585 0.000 1.230 185 Y CB 0.267 38.521 38.460 -0.343 0.000 1.101 185 Y HN 0.487 nan 8.280 nan 0.000 0.641 186 P HA -0.116 nan 4.420 nan 0.000 0.268 186 P C 0.784 177.937 177.300 -0.245 0.000 1.189 186 P CA 0.064 62.853 63.100 -0.518 0.000 0.771 186 P CB 1.490 33.027 31.700 -0.272 0.000 0.822 187 L N 2.633 123.747 121.223 -0.181 0.000 2.313 187 L HA -0.072 4.268 4.340 0.000 0.000 0.214 187 L C 2.451 179.243 176.870 -0.130 0.000 1.119 187 L CA 2.109 56.851 54.840 -0.163 0.000 0.809 187 L CB -1.362 40.567 42.059 -0.216 0.000 0.933 187 L HN 0.493 nan 8.230 nan 0.000 0.449 188 T N -5.063 109.420 114.554 -0.118 0.000 2.995 188 T HA -0.093 4.257 4.350 0.000 0.000 0.269 188 T C 1.281 175.949 174.700 -0.053 0.000 1.091 188 T CA 1.223 63.276 62.100 -0.078 0.000 1.128 188 T CB -0.629 68.202 68.868 -0.061 0.000 0.891 188 T HN 0.405 nan 8.240 nan 0.000 0.492 189 T N -1.000 113.516 114.554 -0.063 0.000 3.228 189 T HA 0.495 4.845 4.350 0.000 0.000 0.278 189 T C -0.012 174.661 174.700 -0.045 0.000 1.014 189 T CA -0.748 61.325 62.100 -0.045 0.000 0.904 189 T CB -0.370 68.474 68.868 -0.041 0.000 1.110 189 T HN 0.443 nan 8.240 nan 0.000 0.541 190 M N 3.538 123.105 119.600 -0.055 0.000 2.180 190 M HA 0.393 4.873 4.480 0.000 0.000 0.350 190 M C -0.042 176.232 176.300 -0.042 0.000 1.125 190 M CA -0.827 54.440 55.300 -0.056 0.000 1.031 190 M CB 1.126 33.677 32.600 -0.082 0.000 1.623 190 M HN 0.251 nan 8.290 nan 0.000 0.451 191 N N 4.089 122.767 118.700 -0.038 0.000 2.415 191 N HA -0.031 4.709 4.740 0.000 0.000 0.248 191 N C 0.202 175.695 175.510 -0.028 0.000 1.271 191 N CA 0.475 53.508 53.050 -0.028 0.000 0.913 191 N CB 0.749 39.221 38.487 -0.025 0.000 1.129 191 N HN 0.858 nan 8.380 nan 0.000 0.444 192 E N 1.376 121.565 120.200 -0.017 0.000 2.058 192 E HA -0.191 4.160 4.350 0.000 0.000 0.194 192 E C 1.235 177.821 176.600 -0.024 0.000 0.997 192 E CA 1.539 57.930 56.400 -0.014 0.000 0.801 192 E CB 0.081 29.777 29.700 -0.006 0.000 0.746 192 E HN 0.644 nan 8.360 nan 0.000 0.450 193 K N 0.299 120.684 120.400 -0.025 0.000 2.217 193 K HA -0.099 4.221 4.320 0.000 0.000 0.202 193 K C 1.647 178.225 176.600 -0.037 0.000 1.051 193 K CA 0.966 57.236 56.287 -0.028 0.000 0.952 193 K CB 0.121 32.607 32.500 -0.023 0.000 0.736 193 K HN 0.034 nan 8.250 nan 0.000 0.453 194 D N 0.766 121.139 120.400 -0.045 0.000 2.123 194 D HA -0.170 4.470 4.640 0.000 0.000 0.200 194 D C 1.860 178.118 176.300 -0.070 0.000 0.976 194 D CA 1.040 55.003 54.000 -0.060 0.000 0.831 194 D CB -0.008 40.748 40.800 -0.073 0.000 0.974 194 D HN 0.218 nan 8.370 nan 0.000 0.469 195 Q N 0.558 120.316 119.800 -0.070 0.000 2.224 195 Q HA -0.128 4.212 4.340 0.000 0.000 0.203 195 Q C 1.498 177.454 176.000 -0.072 0.000 0.970 195 Q CA 1.024 56.776 55.803 -0.085 0.000 0.865 195 Q CB 0.145 28.838 28.738 -0.075 0.000 0.922 195 Q HN 0.297 nan 8.270 nan 0.000 0.445 196 E N -0.181 119.987 120.200 -0.053 0.000 2.216 196 E HA -0.182 4.168 4.350 0.000 0.000 0.192 196 E C 1.836 178.404 176.600 -0.054 0.000 0.988 196 E CA 0.758 57.128 56.400 -0.050 0.000 0.834 196 E CB 0.190 29.867 29.700 -0.038 0.000 0.772 196 E HN 0.258 nan 8.360 nan 0.000 0.479 197 Q N 0.705 120.478 119.800 -0.045 0.000 2.187 197 Q HA -0.010 4.330 4.340 0.000 0.000 0.199 197 Q C 1.876 177.870 176.000 -0.011 0.000 0.957 197 Q CA 0.859 56.642 55.803 -0.033 0.000 0.857 197 Q CB 0.085 28.808 28.738 -0.024 0.000 0.929 197 Q HN 0.248 nan 8.270 nan 0.000 0.453 198 L N -0.312 120.909 121.223 -0.004 0.000 2.141 198 L HA -0.090 4.250 4.340 0.000 0.000 0.209 198 L C 2.004 178.893 176.870 0.032 0.000 1.094 198 L CA 0.823 55.704 54.840 0.067 0.000 0.763 198 L CB -0.245 41.816 42.059 0.004 0.000 0.908 198 L HN 0.301 nan 8.230 nan 0.000 0.437 199 I N -0.734 119.804 120.570 -0.054 0.000 2.333 199 I HA -0.222 3.948 4.170 0.000 0.000 0.246 199 I C 2.456 178.468 176.117 -0.174 0.000 1.106 199 I CA 0.906 62.157 61.300 -0.082 0.000 1.411 199 I CB -0.234 37.716 38.000 -0.083 0.000 1.082 199 I HN 0.228 nan 8.210 nan 0.000 0.420 200 E N 0.952 121.044 120.200 -0.180 0.000 2.160 200 E HA -0.259 4.091 4.350 0.000 0.000 0.195 200 E C 0.975 177.288 176.600 -0.479 0.000 0.991 200 E CA 1.286 57.526 56.400 -0.266 0.000 0.810 200 E CB 0.108 29.718 29.700 -0.149 0.000 0.742 200 E HN 0.404 nan 8.360 nan 0.000 0.466 201 D N -1.012 119.170 120.400 -0.363 0.000 2.340 201 D HA -0.034 4.606 4.640 0.000 0.000 0.220 201 D C -0.121 175.794 176.300 -0.642 0.000 1.039 201 D CA 0.408 54.145 54.000 -0.439 0.000 0.866 201 D CB 0.183 40.856 40.800 -0.211 0.000 0.913 201 D HN 0.295 nan 8.370 nan 0.000 0.523 202 H N -2.218 116.687 119.070 -0.275 0.000 3.257 202 H HA -0.181 4.375 4.556 0.000 0.000 0.222 202 H C 0.701 175.964 175.328 -0.108 0.000 1.143 202 H CA 0.575 56.514 56.048 -0.181 0.000 1.152 202 H CB -1.942 27.702 29.762 -0.196 0.000 1.188 202 H HN 0.234 nan 8.280 nan 0.000 0.315 203 F N 0.397 120.448 119.950 0.168 0.000 2.387 203 F HA 0.212 4.739 4.527 0.000 0.000 0.294 203 F C 1.329 177.337 175.800 0.347 0.000 1.093 203 F CA 0.406 58.522 58.000 0.194 0.000 1.420 203 F CB 0.347 39.386 39.000 0.064 0.000 1.086 203 F HN 0.060 nan 8.300 nan 0.000 0.531 204 L N -0.106 121.320 121.223 0.338 0.000 2.342 204 L HA 0.481 4.821 4.340 0.000 0.000 0.271 204 L C -0.520 176.238 176.870 -0.186 0.000 1.008 204 L CA -1.478 53.358 54.840 -0.007 0.000 0.818 204 L CB 0.828 42.754 42.059 -0.222 0.000 1.296 204 L HN 0.002 nan 8.230 nan 0.000 0.427 205 F N 0.727 120.315 119.950 -0.603 0.000 2.506 205 F HA 0.431 4.958 4.527 0.000 0.000 0.351 205 F C 0.706 176.371 175.800 -0.225 0.000 1.136 205 F CA -0.719 56.893 58.000 -0.646 0.000 1.298 205 F CB -0.362 37.923 39.000 -1.191 0.000 1.145 205 F HN 0.734 nan 8.300 nan 0.000 0.593 206 E N 2.166 122.408 120.200 0.070 0.000 2.435 206 E HA 0.125 4.475 4.350 0.000 0.000 0.256 206 E C -0.780 175.859 176.600 0.066 0.000 1.245 206 E CA -0.810 55.607 56.400 0.027 0.000 0.989 206 E CB 0.399 30.099 29.700 0.001 0.000 0.983 206 E HN 0.678 nan 8.360 nan 0.000 0.480 207 K N 1.245 121.648 120.400 0.005 0.000 2.382 207 K HA 0.064 4.384 4.320 0.000 0.000 0.275 207 K C -1.735 174.755 176.600 -0.183 0.000 1.009 207 K CA -1.216 55.057 56.287 -0.023 0.000 0.970 207 K CB 0.291 32.772 32.500 -0.032 0.000 0.934 207 K HN 0.483 nan 8.250 nan 0.000 0.479 208 P HA -0.110 nan 4.420 nan 0.000 0.297 208 P C 0.320 177.371 177.300 -0.416 0.000 1.544 208 P CA 0.804 63.448 63.100 -0.760 0.000 0.798 208 P CB -0.597 30.144 31.700 -1.597 0.000 1.757 209 T N -4.896 109.512 114.554 -0.243 0.000 3.040 209 T HA 0.185 4.535 4.350 0.000 0.000 0.250 209 T C 1.140 175.772 174.700 -0.113 0.000 1.058 209 T CA 0.046 62.053 62.100 -0.155 0.000 0.988 209 T CB -0.423 68.384 68.868 -0.102 0.000 0.993 209 T HN 0.132 nan 8.240 nan 0.000 0.519 210 G N 0.560 109.285 108.800 -0.124 0.000 2.460 210 G HA2 0.365 4.325 3.960 0.000 0.000 0.230 210 G HA3 0.365 4.325 3.960 0.000 0.000 0.230 210 G C 1.133 175.995 174.900 -0.063 0.000 1.248 210 G CA -0.107 44.941 45.100 -0.088 0.000 0.863 210 G HN 0.508 nan 8.290 nan 0.000 0.549 211 A N 1.912 124.716 122.820 -0.027 0.000 1.930 211 A HA 0.061 4.381 4.320 0.000 0.000 0.215 211 A C 2.251 179.826 177.584 -0.016 0.000 1.176 211 A CA 1.647 53.678 52.037 -0.009 0.000 0.632 211 A CB -0.271 18.745 19.000 0.027 0.000 0.819 211 A HN 0.860 nan 8.150 nan 0.000 0.445 212 L N -0.980 120.232 121.223 -0.017 0.000 2.095 212 L HA 0.069 4.409 4.340 0.000 0.000 0.204 212 L C 2.144 178.998 176.870 -0.026 0.000 1.080 212 L CA 1.578 56.409 54.840 -0.015 0.000 0.759 212 L CB -0.600 41.453 42.059 -0.010 0.000 0.914 212 L HN 0.261 nan 8.230 nan 0.000 0.439 213 L N -0.244 120.951 121.223 -0.046 0.000 2.021 213 L HA -0.264 4.076 4.340 0.000 0.000 0.215 213 L C 2.516 179.349 176.870 -0.062 0.000 1.074 213 L CA 2.693 57.494 54.840 -0.065 0.000 0.760 213 L CB -0.806 41.178 42.059 -0.126 0.000 0.889 213 L HN 0.659 nan 8.230 nan 0.000 0.433 214 T N -5.654 108.859 114.554 -0.069 0.000 2.937 214 T HA -0.092 4.258 4.350 0.000 0.000 0.260 214 T C 1.702 176.388 174.700 -0.024 0.000 1.051 214 T CA 1.049 63.112 62.100 -0.063 0.000 1.141 214 T CB -0.921 67.901 68.868 -0.077 0.000 0.879 214 T HN 0.506 nan 8.240 nan 0.000 0.459 215 T N 0.729 115.274 114.554 -0.015 0.000 3.043 215 T HA 0.032 4.382 4.350 0.000 0.000 0.263 215 T C 2.203 176.911 174.700 0.014 0.000 1.094 215 T CA 0.938 63.039 62.100 0.002 0.000 1.127 215 T CB -0.535 68.333 68.868 -0.001 0.000 0.905 215 T HN 0.524 nan 8.240 nan 0.000 0.490 216 S N 0.638 116.343 115.700 0.008 0.000 2.496 216 S HA 0.400 4.870 4.470 0.000 0.000 0.224 216 S C 1.919 176.537 174.600 0.030 0.000 0.996 216 S CA 0.496 58.707 58.200 0.018 0.000 0.927 216 S CB -0.670 62.537 63.200 0.011 0.000 0.774 216 S HN 1.335 nan 8.310 nan 0.000 0.524 217 G N -0.180 108.636 108.800 0.027 0.000 2.131 217 G HA2 -0.232 3.728 3.960 0.000 0.000 0.223 217 G HA3 -0.232 3.728 3.960 0.000 0.000 0.223 217 G C 0.454 175.383 174.900 0.049 0.000 0.990 217 G CA -0.056 45.068 45.100 0.039 0.000 0.671 217 G HN 0.596 nan 8.290 nan 0.000 0.521 218 C N 0.688 120.011 119.300 0.038 0.000 2.613 218 C HA 0.634 5.094 4.460 0.000 0.000 0.273 218 C C 2.134 177.182 174.990 0.096 0.000 1.304 218 C CA 0.811 59.864 59.018 0.058 0.000 1.702 218 C CB -0.786 26.971 27.740 0.028 0.000 1.792 218 C HN 1.058 nan 8.230 nan 0.000 0.588 219 A N 0.079 122.935 122.820 0.060 0.000 2.631 219 A HA 0.361 4.681 4.320 0.000 0.000 0.294 219 A C 0.413 178.076 177.584 0.131 0.000 1.156 219 A CA -0.288 51.775 52.037 0.043 0.000 0.963 219 A CB -0.038 18.875 19.000 -0.144 0.000 1.202 219 A HN 0.565 nan 8.150 nan 0.000 0.523 220 R N 1.077 121.673 120.500 0.159 0.000 2.459 220 R HA 0.350 4.690 4.340 0.000 0.000 0.281 220 R C -0.523 175.892 176.300 0.191 0.000 1.050 220 R CA -0.362 55.823 56.100 0.143 0.000 1.055 220 R CB 0.425 30.783 30.300 0.098 0.000 1.045 220 R HN 0.375 nan 8.270 nan 0.000 0.495 221 D N 0.555 121.051 120.400 0.161 0.000 2.772 221 D HA -0.252 4.388 4.640 0.000 0.000 0.233 221 D C -0.733 175.675 176.300 0.181 0.000 1.143 221 D CA 0.852 54.937 54.000 0.140 0.000 0.700 221 D CB -0.653 40.202 40.800 0.093 0.000 1.076 221 D HN 0.500 nan 8.370 nan 0.000 0.430 222 W N 1.383 122.700 121.300 0.030 0.000 2.238 222 W HA 0.218 4.878 4.660 0.000 0.000 0.321 222 W C -1.635 174.905 176.519 0.035 0.000 1.293 222 W CA -1.124 56.242 57.345 0.035 0.000 1.204 222 W CB 0.717 30.196 29.460 0.032 0.000 1.167 222 W HN -0.047 nan 8.180 nan 0.000 0.553 223 P HA 0.042 nan 4.420 nan 0.000 0.269 223 P C -0.584 176.505 177.300 -0.351 0.000 1.478 223 P CA -0.110 62.564 63.100 -0.711 0.000 1.045 223 P CB -0.034 31.257 31.700 -0.682 0.000 1.512 224 D N 1.288 121.600 120.400 -0.148 0.000 2.586 224 D HA 0.160 4.800 4.640 0.000 0.000 0.234 224 D C 1.615 177.866 176.300 -0.082 0.000 1.132 224 D CA 2.290 56.245 54.000 -0.076 0.000 0.860 224 D CB -0.167 40.623 40.800 -0.017 0.000 1.159 224 D HN 0.295 nan 8.370 nan 0.000 0.490 225 G N 2.908 111.681 108.800 -0.045 0.000 2.159 225 G HA2 -0.300 3.660 3.960 0.000 0.000 0.256 225 G HA3 -0.300 3.660 3.960 0.000 0.000 0.256 225 G C 0.383 175.275 174.900 -0.013 0.000 0.977 225 G CA 0.329 45.421 45.100 -0.013 0.000 0.652 225 G HN 0.617 nan 8.290 nan 0.000 0.531 226 R N -0.229 120.219 120.500 -0.086 0.000 2.664 226 R HA 0.791 5.131 4.340 0.000 0.000 0.286 226 R C 0.651 176.989 176.300 0.063 0.000 0.967 226 R CA 0.619 56.673 56.100 -0.077 0.000 0.933 226 R CB 1.967 32.006 30.300 -0.435 0.000 1.146 226 R HN 0.942 nan 8.270 nan 0.000 0.468 227 G N 0.650 109.602 108.800 0.254 0.000 2.428 227 G HA2 0.387 4.347 3.960 0.000 0.000 0.304 227 G HA3 0.387 4.347 3.960 0.000 0.000 0.304 227 G C -1.830 173.289 174.900 0.366 0.000 1.303 227 G CA -0.614 44.602 45.100 0.192 0.000 0.825 227 G HN 0.526 nan 8.290 nan 0.000 0.484 228 I N -0.728 119.995 120.570 0.254 0.000 2.689 228 I HA 0.808 4.978 4.170 0.000 0.000 0.299 228 I C -1.616 174.819 176.117 0.530 0.000 1.059 228 I CA -1.384 60.163 61.300 0.411 0.000 1.055 228 I CB 2.273 40.425 38.000 0.254 0.000 1.243 228 I HN 0.769 nan 8.210 nan 0.000 0.425 229 W N 7.365 128.887 121.300 0.370 0.000 2.736 229 W HA 0.643 5.303 4.660 0.000 0.000 0.335 229 W C -1.433 175.208 176.519 0.202 0.000 1.059 229 W CA -0.035 57.459 57.345 0.248 0.000 1.226 229 W CB 0.991 30.566 29.460 0.192 0.000 1.416 229 W HN 0.673 nan 8.180 nan 0.000 0.505 230 H N 1.620 120.322 119.070 -0.613 0.000 3.014 230 H HA 0.463 5.019 4.556 0.000 0.000 0.337 230 H C -0.488 174.178 175.328 -1.103 0.000 1.320 230 H CA -1.156 54.465 56.048 -0.711 0.000 1.128 230 H CB 0.394 30.009 29.762 -0.245 0.000 1.862 230 H HN 0.452 nan 8.280 nan 0.000 0.536 231 N N 0.360 118.839 118.700 -0.368 0.000 2.381 231 N HA 0.060 4.800 4.740 0.000 0.000 0.289 231 N C 0.053 175.565 175.510 0.002 0.000 1.288 231 N CA -0.297 52.650 53.050 -0.172 0.000 0.960 231 N CB 0.020 38.553 38.487 0.078 0.000 1.116 231 N HN 0.666 nan 8.380 nan 0.000 0.557 232 N N -0.092 118.605 118.700 -0.004 0.000 2.135 232 N HA -0.092 4.648 4.740 0.000 0.000 0.186 232 N C 0.795 176.261 175.510 -0.074 0.000 1.027 232 N CA 1.173 54.216 53.050 -0.012 0.000 0.849 232 N CB -0.292 38.195 38.487 0.000 0.000 1.002 232 N HN 0.667 nan 8.380 nan 0.000 0.425 233 E N 0.808 120.975 120.200 -0.056 0.000 2.502 233 E HA 0.063 4.413 4.350 0.000 0.000 0.194 233 E C -0.353 176.152 176.600 -0.157 0.000 1.062 233 E CA -0.007 56.350 56.400 -0.072 0.000 0.867 233 E CB -0.082 29.614 29.700 -0.007 0.000 0.888 233 E HN 0.213 nan 8.360 nan 0.000 0.510 234 K N 1.216 121.453 120.400 -0.271 0.000 3.177 234 K HA -0.218 4.102 4.320 0.000 0.000 0.266 234 K C 0.115 176.606 176.600 -0.182 0.000 0.937 234 K CA 0.790 56.786 56.287 -0.485 0.000 0.702 234 K CB -1.349 30.501 32.500 -1.082 0.000 1.365 234 K HN 0.338 nan 8.250 nan 0.000 0.466 235 N N -0.250 118.469 118.700 0.033 0.000 2.171 235 N HA 0.065 4.805 4.740 0.000 0.000 0.212 235 N C -0.490 175.194 175.510 0.290 0.000 1.184 235 N CA -0.244 52.907 53.050 0.167 0.000 0.888 235 N CB 0.488 39.064 38.487 0.148 0.000 1.038 235 N HN 0.176 nan 8.380 nan 0.000 0.517 236 F N 1.217 121.238 119.950 0.117 0.000 2.499 236 F HA 0.641 5.168 4.527 0.000 0.000 0.333 236 F C -1.631 174.352 175.800 0.305 0.000 1.138 236 F CA -1.211 56.917 58.000 0.214 0.000 0.945 236 F CB 0.903 40.047 39.000 0.241 0.000 1.181 236 F HN -0.168 nan 8.300 nan 0.000 0.435 237 L N 5.464 126.578 121.223 -0.182 0.000 2.327 237 L HA 0.840 5.180 4.340 0.000 0.000 0.258 237 L C -1.132 175.696 176.870 -0.070 0.000 1.024 237 L CA -1.121 53.753 54.840 0.056 0.000 0.825 237 L CB 2.152 44.313 42.059 0.170 0.000 1.386 237 L HN 0.279 nan 8.230 nan 0.000 0.417 238 V N -0.359 119.713 119.914 0.263 0.000 2.668 238 V HA 0.415 4.535 4.120 0.000 0.000 0.304 238 V C -1.395 174.978 176.094 0.466 0.000 1.071 238 V CA -0.515 61.894 62.300 0.181 0.000 0.894 238 V CB 1.924 33.783 31.823 0.059 0.000 1.008 238 V HN 0.546 nan 8.190 nan 0.000 0.425 239 W N 4.960 126.386 121.300 0.211 0.000 2.351 239 W HA 0.644 5.304 4.660 0.000 0.000 0.311 239 W C -0.145 176.501 176.519 0.212 0.000 1.168 239 W CA -1.349 56.185 57.345 0.315 0.000 1.200 239 W CB 0.997 30.655 29.460 0.330 0.000 1.221 239 W HN 0.326 nan 8.180 nan 0.000 0.519 240 I N 5.261 126.105 120.570 0.457 0.000 2.390 240 I HA 0.087 4.257 4.170 0.000 0.000 0.283 240 I C 0.102 176.301 176.117 0.137 0.000 1.016 240 I CA -0.576 60.868 61.300 0.241 0.000 1.151 240 I CB 0.749 38.860 38.000 0.185 0.000 1.293 240 I HN 0.463 nan 8.210 nan 0.000 0.458 241 N N 3.236 121.983 118.700 0.078 0.000 2.937 241 N HA -0.161 4.579 4.740 0.000 0.000 0.248 241 N C 0.676 176.135 175.510 -0.086 0.000 1.069 241 N CA 0.923 53.990 53.050 0.028 0.000 0.822 241 N CB -0.578 37.924 38.487 0.026 0.000 1.122 241 N HN 0.767 nan 8.380 nan 0.000 0.554 242 E N 1.024 121.065 120.200 -0.266 0.000 4.032 242 E HA -0.022 4.328 4.350 0.000 0.000 0.574 242 E C 1.243 177.793 176.600 -0.084 0.000 0.258 242 E CA 0.303 56.485 56.400 -0.363 0.000 3.629 242 E CB 0.048 29.185 29.700 -0.939 0.000 2.366 242 E HN 0.343 nan 8.360 nan 0.000 0.316 243 E N -0.114 120.040 120.200 -0.077 0.000 2.171 243 E HA -0.173 4.177 4.350 0.000 0.000 0.197 243 E C -0.255 176.332 176.600 -0.022 0.000 0.997 243 E CA 1.221 57.611 56.400 -0.017 0.000 0.810 243 E CB 0.182 29.888 29.700 0.010 0.000 0.738 243 E HN 0.179 nan 8.360 nan 0.000 0.467 244 D N -2.617 117.780 120.400 -0.006 0.000 2.490 244 D HA 0.174 4.814 4.640 0.000 0.000 0.232 244 D C 0.270 176.586 176.300 0.027 0.000 1.053 244 D CA -0.493 53.485 54.000 -0.038 0.000 0.914 244 D CB 1.044 41.848 40.800 0.006 0.000 1.431 244 D HN 0.128 nan 8.370 nan 0.000 0.483 245 H N 0.084 119.168 119.070 0.023 0.000 2.290 245 H HA 0.051 4.607 4.556 0.000 0.000 0.298 245 H C 0.354 175.692 175.328 0.016 0.000 1.087 245 H CA 0.911 56.963 56.048 0.006 0.000 1.291 245 H CB 0.420 30.175 29.762 -0.012 0.000 1.369 245 H HN 0.181 nan 8.280 nan 0.000 0.492 246 I N 0.593 121.249 120.570 0.143 0.000 2.533 246 I HA 0.330 4.500 4.170 0.000 0.000 0.290 246 I C -0.618 175.541 176.117 0.070 0.000 1.056 246 I CA -0.792 60.560 61.300 0.088 0.000 1.057 246 I CB 2.358 40.370 38.000 0.019 0.000 1.240 246 I HN 0.059 nan 8.210 nan 0.000 0.423 247 R N 4.914 125.472 120.500 0.097 0.000 2.439 247 R HA 0.570 4.910 4.340 0.000 0.000 0.310 247 R C -1.225 175.031 176.300 -0.073 0.000 0.955 247 R CA -0.830 55.271 56.100 0.001 0.000 0.853 247 R CB 2.569 32.853 30.300 -0.027 0.000 1.171 247 R HN 0.326 nan 8.270 nan 0.000 0.449 248 V N 5.826 125.699 119.914 -0.068 0.000 2.394 248 V HA 0.477 4.597 4.120 0.000 0.000 0.282 248 V C 0.428 176.505 176.094 -0.029 0.000 1.031 248 V CA -0.464 61.778 62.300 -0.097 0.000 0.881 248 V CB 1.457 33.255 31.823 -0.041 0.000 0.982 248 V HN 0.554 nan 8.190 nan 0.000 0.451 249 I N 3.650 124.126 120.570 -0.157 0.000 2.569 249 I HA 0.590 4.760 4.170 0.000 0.000 0.296 249 I C -0.137 176.064 176.117 0.140 0.000 1.028 249 I CA -0.290 60.986 61.300 -0.040 0.000 1.082 249 I CB 2.212 40.105 38.000 -0.177 0.000 1.264 249 I HN 0.583 nan 8.210 nan 0.000 0.429 250 S N 7.691 123.546 115.700 0.258 0.000 2.672 250 S HA 0.820 5.290 4.470 0.000 0.000 0.291 250 S C -0.826 173.894 174.600 0.200 0.000 1.145 250 S CA -0.664 57.734 58.200 0.330 0.000 1.013 250 S CB 0.741 64.235 63.200 0.489 0.000 1.017 250 S HN 0.607 nan 8.310 nan 0.000 0.487 251 M N 3.395 123.110 119.600 0.191 0.000 2.520 251 M HA 0.633 5.113 4.480 0.000 0.000 0.283 251 M C -1.597 174.788 176.300 0.142 0.000 1.237 251 M CA -0.852 54.528 55.300 0.134 0.000 0.885 251 M CB 2.068 34.730 32.600 0.103 0.000 1.727 251 M HN 0.642 nan 8.290 nan 0.000 0.468 252 Q N 0.523 120.380 119.800 0.096 0.000 2.435 252 Q HA 0.609 4.949 4.340 0.000 0.000 0.282 252 Q C -1.923 174.110 176.000 0.055 0.000 1.020 252 Q CA -1.192 54.667 55.803 0.093 0.000 0.820 252 Q CB 2.672 31.465 28.738 0.091 0.000 1.436 252 Q HN 0.750 nan 8.270 nan 0.000 0.395 253 K N 0.638 121.071 120.400 0.055 0.000 2.295 253 K HA 0.632 4.952 4.320 0.000 0.000 0.270 253 K C 0.223 176.854 176.600 0.053 0.000 1.011 253 K CA 1.326 57.635 56.287 0.037 0.000 0.953 253 K CB 0.942 33.468 32.500 0.043 0.000 0.956 253 K HN 0.933 nan 8.250 nan 0.000 0.477 254 G N 0.500 109.335 108.800 0.059 0.000 2.549 254 G HA2 -0.103 3.857 3.960 0.000 0.000 0.404 254 G HA3 -0.103 3.857 3.960 0.000 0.000 0.404 254 G C 0.269 175.238 174.900 0.115 0.000 1.292 254 G CA -0.559 44.589 45.100 0.081 0.000 0.935 254 G HN 0.724 nan 8.290 nan 0.000 0.512 255 G N -0.848 108.037 108.800 0.141 0.000 3.523 255 G HA2 0.414 4.374 3.960 0.000 0.000 0.270 255 G HA3 0.414 4.374 3.960 0.000 0.000 0.270 255 G C 0.125 175.112 174.900 0.145 0.000 1.134 255 G CA 0.955 46.190 45.100 0.224 0.000 0.825 255 G HN 0.633 nan 8.290 nan 0.000 0.534 256 D N 1.083 121.536 120.400 0.088 0.000 2.564 256 D HA 0.160 4.800 4.640 0.000 0.000 0.226 256 D C 1.542 177.880 176.300 0.063 0.000 1.149 256 D CA -0.425 53.595 54.000 0.033 0.000 0.994 256 D CB 0.306 41.127 40.800 0.035 0.000 1.029 256 D HN 0.040 nan 8.370 nan 0.000 0.517 257 L N 2.325 123.587 121.223 0.065 0.000 2.201 257 L HA -0.097 4.243 4.340 0.000 0.000 0.212 257 L C 2.164 179.109 176.870 0.125 0.000 1.105 257 L CA 0.956 55.867 54.840 0.119 0.000 0.775 257 L CB 0.084 42.268 42.059 0.208 0.000 0.913 257 L HN 0.281 nan 8.230 nan 0.000 0.440 258 K N -0.067 120.387 120.400 0.090 0.000 2.097 258 K HA -0.142 4.178 4.320 0.000 0.000 0.205 258 K C 1.973 178.670 176.600 0.161 0.000 1.050 258 K CA 1.187 57.579 56.287 0.176 0.000 0.938 258 K CB 0.015 32.585 32.500 0.117 0.000 0.718 258 K HN 0.294 nan 8.250 nan 0.000 0.442 259 A N 0.689 123.561 122.820 0.087 0.000 1.930 259 A HA -0.061 4.259 4.320 0.000 0.000 0.217 259 A C 2.177 179.793 177.584 0.053 0.000 1.175 259 A CA 1.258 53.316 52.037 0.035 0.000 0.627 259 A CB -0.487 18.534 19.000 0.035 0.000 0.815 259 A HN 0.164 nan 8.150 nan 0.000 0.443 260 V N -1.106 118.876 119.914 0.114 0.000 2.407 260 V HA -0.218 3.902 4.120 0.000 0.000 0.248 260 V C 2.256 178.506 176.094 0.259 0.000 1.055 260 V CA 2.064 64.460 62.300 0.160 0.000 1.049 260 V CB -0.842 31.064 31.823 0.139 0.000 0.662 260 V HN 0.647 nan 8.190 nan 0.000 0.455 261 F N 0.787 120.778 119.950 0.068 0.000 2.259 261 F HA -0.059 4.468 4.527 0.000 0.000 0.298 261 F C 2.631 178.472 175.800 0.068 0.000 1.088 261 F CA 1.323 59.397 58.000 0.123 0.000 1.358 261 F CB -0.650 38.414 39.000 0.108 0.000 1.040 261 F HN 0.150 nan 8.300 nan 0.000 0.505 262 S N 0.365 115.927 115.700 -0.230 0.000 2.348 262 S HA -0.238 4.232 4.470 0.000 0.000 0.221 262 S C 2.459 176.869 174.600 -0.316 0.000 1.033 262 S CA 1.523 59.315 58.200 -0.680 0.000 1.010 262 S CB -0.507 62.195 63.200 -0.831 0.000 0.891 262 S HN 0.511 nan 8.310 nan 0.000 0.442 263 R N -0.753 119.674 120.500 -0.121 0.000 2.073 263 R HA -0.111 4.229 4.340 0.000 0.000 0.234 263 R C 2.235 178.544 176.300 0.016 0.000 1.134 263 R CA 1.849 57.917 56.100 -0.052 0.000 0.952 263 R CB -0.751 29.572 30.300 0.038 0.000 0.850 263 R HN 0.551 nan 8.270 nan 0.000 0.433 264 F N 1.150 121.134 119.950 0.057 0.000 2.087 264 F HA -0.278 4.249 4.527 0.000 0.000 0.299 264 F C 2.067 177.919 175.800 0.087 0.000 1.100 264 F CA 2.006 60.106 58.000 0.167 0.000 1.226 264 F CB -0.589 38.573 39.000 0.271 0.000 0.983 264 F HN 0.134 nan 8.300 nan 0.000 0.479 265 A N 0.352 123.112 122.820 -0.099 0.000 1.930 265 A HA -0.150 4.170 4.320 0.000 0.000 0.217 265 A C 2.409 179.835 177.584 -0.264 0.000 1.175 265 A CA 1.393 53.279 52.037 -0.251 0.000 0.627 265 A CB -0.818 18.040 19.000 -0.237 0.000 0.815 265 A HN 0.467 nan 8.150 nan 0.000 0.443 266 R N -0.738 119.617 120.500 -0.242 0.000 2.148 266 R HA -0.105 4.235 4.340 0.000 0.000 0.227 266 R C 2.014 178.139 176.300 -0.292 0.000 1.103 266 R CA 1.305 57.266 56.100 -0.232 0.000 0.983 266 R CB -0.291 29.879 30.300 -0.218 0.000 0.874 266 R HN 0.521 nan 8.270 nan 0.000 0.451 267 G N 0.233 108.791 108.800 -0.405 0.000 2.576 267 G HA2 -0.133 3.827 3.960 0.000 0.000 0.210 267 G HA3 -0.133 3.827 3.960 0.000 0.000 0.210 267 G C 1.243 176.026 174.900 -0.195 0.000 1.143 267 G CA -0.101 44.666 45.100 -0.555 0.000 0.819 267 G HN 0.246 nan 8.290 nan 0.000 0.534 268 L N 0.924 122.018 121.223 -0.214 0.000 2.013 268 L HA 0.001 4.341 4.340 0.000 0.000 0.212 268 L C 2.614 179.383 176.870 -0.168 0.000 1.073 268 L CA 1.611 56.316 54.840 -0.226 0.000 0.753 268 L CB -0.451 41.304 42.059 -0.507 0.000 0.890 268 L HN 0.173 nan 8.230 nan 0.000 0.432 269 L N -0.644 120.472 121.223 -0.179 0.000 2.081 269 L HA -0.215 4.125 4.340 0.000 0.000 0.212 269 L C 2.707 179.516 176.870 -0.101 0.000 1.080 269 L CA 1.281 56.049 54.840 -0.120 0.000 0.754 269 L CB -0.632 41.359 42.059 -0.114 0.000 0.893 269 L HN 0.384 nan 8.230 nan 0.000 0.433 270 E N -0.406 119.722 120.200 -0.120 0.000 2.033 270 E HA -0.120 4.230 4.350 0.000 0.000 0.189 270 E C 2.370 178.921 176.600 -0.082 0.000 0.979 270 E CA 0.994 57.334 56.400 -0.101 0.000 0.802 270 E CB -0.390 29.233 29.700 -0.128 0.000 0.763 270 E HN 0.239 nan 8.360 nan 0.000 0.449 271 V N 1.885 121.758 119.914 -0.069 0.000 2.317 271 V HA -0.287 3.833 4.120 0.000 0.000 0.251 271 V C 2.224 178.272 176.094 -0.078 0.000 1.065 271 V CA 2.105 64.360 62.300 -0.075 0.000 1.049 271 V CB -0.501 31.293 31.823 -0.047 0.000 0.651 271 V HN 0.275 nan 8.190 nan 0.000 0.450 272 E N -0.617 119.538 120.200 -0.075 0.000 2.072 272 E HA -0.202 4.148 4.350 0.000 0.000 0.191 272 E C 2.500 179.076 176.600 -0.040 0.000 0.985 272 E CA 0.884 57.250 56.400 -0.057 0.000 0.801 272 E CB -0.170 29.497 29.700 -0.054 0.000 0.750 272 E HN 0.429 nan 8.360 nan 0.000 0.452 273 R N 0.788 121.259 120.500 -0.048 0.000 2.080 273 R HA -0.167 4.173 4.340 0.000 0.000 0.236 273 R C 2.390 178.667 176.300 -0.039 0.000 1.137 273 R CA 1.245 57.320 56.100 -0.042 0.000 0.943 273 R CB -0.319 29.952 30.300 -0.048 0.000 0.846 273 R HN 0.160 nan 8.270 nan 0.000 0.431 274 L N 0.214 121.410 121.223 -0.046 0.000 2.012 274 L HA -0.259 4.081 4.340 0.000 0.000 0.210 274 L C 2.787 179.648 176.870 -0.014 0.000 1.073 274 L CA 1.144 55.960 54.840 -0.040 0.000 0.748 274 L CB -0.472 41.550 42.059 -0.062 0.000 0.891 274 L HN 0.260 nan 8.230 nan 0.000 0.431 275 M N 0.033 119.627 119.600 -0.009 0.000 2.073 275 M HA -0.280 4.200 4.480 0.000 0.000 0.258 275 M C 2.357 178.686 176.300 0.049 0.000 1.070 275 M CA 1.867 57.197 55.300 0.050 0.000 1.103 275 M CB -0.977 31.633 32.600 0.017 0.000 1.321 275 M HN 0.195 nan 8.290 nan 0.000 0.405 276 K N 0.194 120.594 120.400 0.000 0.000 2.057 276 K HA -0.200 4.120 4.320 0.000 0.000 0.207 276 K C 1.810 178.373 176.600 -0.061 0.000 1.049 276 K CA 1.616 57.887 56.287 -0.027 0.000 0.931 276 K CB -0.157 32.328 32.500 -0.025 0.000 0.714 276 K HN 0.363 nan 8.250 nan 0.000 0.440 277 E N -0.445 119.724 120.200 -0.052 0.000 2.472 277 E HA -0.138 4.212 4.350 0.000 0.000 0.200 277 E C 0.326 176.873 176.600 -0.089 0.000 1.046 277 E CA 0.676 57.039 56.400 -0.061 0.000 0.871 277 E CB 0.097 29.770 29.700 -0.045 0.000 0.806 277 E HN 0.379 nan 8.360 nan 0.000 0.533 278 C N -0.043 119.183 119.300 -0.124 0.000 2.884 278 C HA 0.415 4.875 4.460 0.000 0.000 0.287 278 C C 1.244 175.879 174.990 -0.591 0.000 1.310 278 C CA 0.111 58.986 59.018 -0.237 0.000 1.725 278 C CB -0.445 27.265 27.740 -0.050 0.000 2.060 278 C HN 0.627 nan 8.230 nan 0.000 0.618 279 G N 1.191 109.760 108.800 -0.384 0.000 2.176 279 G HA2 -0.219 3.741 3.960 0.000 0.000 0.252 279 G HA3 -0.219 3.741 3.960 0.000 0.000 0.252 279 G C -0.394 174.282 174.900 -0.374 0.000 1.024 279 G CA 0.019 44.913 45.100 -0.342 0.000 0.755 279 G HN 0.772 nan 8.290 nan 0.000 0.507 280 H N -0.204 118.843 119.070 -0.038 0.000 2.541 280 H HA 0.546 5.102 4.556 0.000 0.000 0.316 280 H C 0.842 176.154 175.328 -0.027 0.000 1.043 280 H CA -0.035 55.991 56.048 -0.038 0.000 1.232 280 H CB 1.586 31.317 29.762 -0.051 0.000 1.406 280 H HN 0.401 nan 8.280 nan 0.000 0.469 281 G N 3.504 112.354 108.800 0.084 0.000 2.372 281 G HA2 0.389 4.349 3.960 0.000 0.000 0.283 281 G HA3 0.389 4.349 3.960 0.000 0.000 0.283 281 G C -0.194 174.747 174.900 0.070 0.000 1.177 281 G CA -0.669 44.462 45.100 0.052 0.000 0.842 281 G HN 0.477 nan 8.290 nan 0.000 0.503 282 L N 1.491 122.773 121.223 0.098 0.000 2.439 282 L HA 0.340 4.680 4.340 0.000 0.000 0.261 282 L C 0.848 177.808 176.870 0.150 0.000 1.153 282 L CA -0.665 54.265 54.840 0.150 0.000 0.808 282 L CB 1.243 43.451 42.059 0.248 0.000 1.126 282 L HN 0.408 nan 8.230 nan 0.000 0.460 283 M N 2.232 121.920 119.600 0.146 0.000 2.220 283 M HA 0.128 4.608 4.480 0.000 0.000 0.343 283 M C -0.835 175.511 176.300 0.077 0.000 1.470 283 M CA 0.380 55.716 55.300 0.061 0.000 1.161 283 M CB -0.205 32.404 32.600 0.016 0.000 1.737 283 M HN 0.439 nan 8.290 nan 0.000 0.464 284 H N 2.935 121.912 119.070 -0.156 0.000 2.966 284 H HA 0.417 4.973 4.556 0.000 0.000 0.347 284 H C -1.465 173.688 175.328 -0.292 0.000 1.048 284 H CA -0.863 54.996 56.048 -0.315 0.000 1.295 284 H CB 1.111 30.599 29.762 -0.457 0.000 1.744 284 H HN 0.721 nan 8.280 nan 0.000 0.513 285 N N 2.547 120.849 118.700 -0.663 0.000 2.492 285 N HA 0.098 4.838 4.740 0.000 0.000 0.289 285 N C 0.483 175.728 175.510 -0.442 0.000 1.133 285 N CA -0.273 52.502 53.050 -0.459 0.000 0.961 285 N CB 1.645 39.837 38.487 -0.492 0.000 1.186 285 N HN 0.762 nan 8.380 nan 0.000 0.493 286 D N 0.007 120.304 120.400 -0.173 0.000 2.194 286 D HA 0.046 4.686 4.640 0.000 0.000 0.204 286 D C 1.486 177.748 176.300 -0.063 0.000 0.964 286 D CA 1.063 55.031 54.000 -0.054 0.000 0.846 286 D CB 0.341 41.140 40.800 -0.002 0.000 0.962 286 D HN 0.422 nan 8.370 nan 0.000 0.490 287 R N -0.730 119.710 120.500 -0.100 0.000 2.175 287 R HA 0.220 4.560 4.340 0.000 0.000 0.202 287 R C 1.418 177.662 176.300 -0.095 0.000 1.018 287 R CA 0.253 56.350 56.100 -0.006 0.000 1.029 287 R CB 0.353 30.684 30.300 0.052 0.000 0.959 287 R HN 0.224 nan 8.270 nan 0.000 0.480 288 L N -0.474 120.540 121.223 -0.349 0.000 2.731 288 L HA 0.317 4.657 4.340 0.000 0.000 0.240 288 L C 0.953 177.384 176.870 -0.731 0.000 1.120 288 L CA 0.223 54.728 54.840 -0.559 0.000 0.913 288 L CB 0.693 42.374 42.059 -0.630 0.000 1.213 288 L HN 0.357 nan 8.230 nan 0.000 0.515 289 G N -0.009 108.309 108.800 -0.804 0.000 2.562 289 G HA2 -0.329 3.631 3.960 0.000 0.000 0.250 289 G HA3 -0.329 3.631 3.960 0.000 0.000 0.250 289 G C -0.531 173.806 174.900 -0.938 0.000 1.269 289 G CA -0.379 44.088 45.100 -1.055 0.000 0.919 289 G HN 0.048 nan 8.290 nan 0.000 0.574 290 Y N 0.270 120.269 120.300 -0.501 0.000 2.526 290 Y HA 0.453 5.003 4.550 0.000 0.000 0.330 290 Y C 1.408 177.133 175.900 -0.292 0.000 1.156 290 Y CA 0.412 58.352 58.100 -0.267 0.000 1.419 290 Y CB 0.368 38.768 38.460 -0.101 0.000 1.250 290 Y HN 0.445 nan 8.280 nan 0.000 0.540 291 I N 3.536 124.041 120.570 -0.108 0.000 2.359 291 I HA 0.374 4.544 4.170 0.000 0.000 0.294 291 I C -0.415 175.651 176.117 -0.086 0.000 0.987 291 I CA -0.213 60.972 61.300 -0.192 0.000 1.225 291 I CB 0.921 38.722 38.000 -0.332 0.000 1.366 291 I HN 0.560 nan 8.210 nan 0.000 0.466 292 C N 2.672 121.951 119.300 -0.034 0.000 3.213 292 C HA 0.289 4.749 4.460 0.000 0.000 0.319 292 C C 1.922 176.989 174.990 0.128 0.000 1.386 292 C CA -0.267 58.758 59.018 0.011 0.000 1.494 292 C CB 2.027 29.764 27.740 -0.005 0.000 1.905 292 C HN 0.901 nan 8.230 nan 0.000 0.456 293 T N -0.079 114.510 114.554 0.060 0.000 2.649 293 T HA -0.219 4.131 4.350 0.000 0.000 0.268 293 T C 0.651 175.377 174.700 0.042 0.000 1.036 293 T CA 1.598 63.742 62.100 0.073 0.000 1.157 293 T CB -0.125 68.742 68.868 -0.002 0.000 0.861 293 T HN 0.776 nan 8.240 nan 0.000 0.445 294 C N 2.227 121.535 119.300 0.013 0.000 2.329 294 C HA 0.429 4.889 4.460 0.000 0.000 0.329 294 C C -1.597 173.387 174.990 -0.010 0.000 1.275 294 C CA -2.216 56.773 59.018 -0.049 0.000 1.726 294 C CB 1.123 28.833 27.740 -0.049 0.000 2.291 294 C HN 0.289 nan 8.230 nan 0.000 0.514 295 P HA -0.093 nan 4.420 nan 0.000 0.234 295 P C 1.356 178.717 177.300 0.101 0.000 1.162 295 P CA 1.612 64.755 63.100 0.072 0.000 0.759 295 P CB -0.003 31.720 31.700 0.038 0.000 0.813 296 T N -4.780 109.753 114.554 -0.034 0.000 2.852 296 T HA 0.008 4.358 4.350 0.000 0.000 0.256 296 T C 1.034 175.738 174.700 0.007 0.000 1.038 296 T CA 0.383 62.391 62.100 -0.153 0.000 1.141 296 T CB -0.861 67.803 68.868 -0.340 0.000 0.869 296 T HN -0.060 nan 8.240 nan 0.000 0.439 297 N N 2.239 120.927 118.700 -0.020 0.000 2.498 297 N HA 0.388 5.128 4.740 0.000 0.000 0.277 297 N C -0.574 174.933 175.510 -0.005 0.000 1.208 297 N CA 0.367 53.410 53.050 -0.011 0.000 1.029 297 N CB 0.054 38.529 38.487 -0.020 0.000 1.403 297 N HN 0.577 nan 8.380 nan 0.000 0.500 298 M N -1.205 118.365 119.600 -0.050 0.000 3.079 298 M HA 0.381 4.861 4.480 0.000 0.000 0.277 298 M C 1.045 177.169 176.300 -0.294 0.000 1.317 298 M CA -0.578 54.611 55.300 -0.186 0.000 0.793 298 M CB 1.946 34.396 32.600 -0.250 0.000 1.690 298 M HN 0.506 nan 8.290 nan 0.000 0.451 299 G N 0.689 109.191 108.800 -0.496 0.000 2.686 299 G HA2 -0.404 3.556 3.960 0.000 0.000 0.329 299 G HA3 -0.404 3.556 3.960 0.000 0.000 0.329 299 G C 0.763 175.454 174.900 -0.349 0.000 1.187 299 G CA 1.826 46.446 45.100 -0.800 0.000 0.965 299 G HN 0.962 nan 8.290 nan 0.000 0.549 300 T N -1.404 113.148 114.554 -0.004 0.000 2.904 300 T HA 0.219 4.569 4.350 0.000 0.000 0.267 300 T C 1.778 176.530 174.700 0.087 0.000 1.059 300 T CA 2.369 64.566 62.100 0.161 0.000 1.137 300 T CB -0.279 68.710 68.868 0.202 0.000 0.879 300 T HN 2.137 nan 8.240 nan 0.000 0.467 301 V N -0.314 119.610 119.914 0.016 0.000 4.349 301 V HA -0.157 3.963 4.120 0.000 0.000 0.247 301 V C 0.371 176.471 176.094 0.010 0.000 0.442 301 V CA 0.560 62.860 62.300 0.001 0.000 0.865 301 V CB -2.897 28.922 31.823 -0.008 0.000 0.887 301 V HN 0.552 nan 8.190 nan 0.000 1.302 302 V N 1.058 120.983 119.914 0.018 0.000 2.385 302 V HA 0.389 4.509 4.120 0.000 0.000 0.269 302 V C 0.713 176.756 176.094 -0.086 0.000 1.043 302 V CA -0.063 62.218 62.300 -0.032 0.000 0.906 302 V CB 1.474 33.282 31.823 -0.025 0.000 0.995 302 V HN 0.522 nan 8.190 nan 0.000 0.467 303 R N 4.209 124.635 120.500 -0.123 0.000 2.287 303 R HA 0.630 4.970 4.340 0.000 0.000 0.316 303 R C -0.046 176.149 176.300 -0.175 0.000 1.050 303 R CA -0.312 55.716 56.100 -0.121 0.000 0.983 303 R CB 0.822 31.068 30.300 -0.091 0.000 1.140 303 R HN 0.821 nan 8.270 nan 0.000 0.528 304 A N 2.565 125.272 122.820 -0.188 0.000 2.363 304 A HA 0.502 4.822 4.320 0.000 0.000 0.270 304 A C -0.350 177.178 177.584 -0.093 0.000 1.121 304 A CA -0.240 51.683 52.037 -0.189 0.000 0.800 304 A CB 0.756 19.615 19.000 -0.234 0.000 1.052 304 A HN 0.788 nan 8.150 nan 0.000 0.493 305 S N 0.428 116.086 115.700 -0.070 0.000 2.607 305 S HA 0.786 5.256 4.470 0.000 0.000 0.273 305 S C -0.625 173.967 174.600 -0.013 0.000 1.148 305 S CA -0.013 58.174 58.200 -0.023 0.000 0.833 305 S CB 1.167 64.362 63.200 -0.008 0.000 1.130 305 S HN 2.107 nan 8.310 nan 0.000 0.470 306 V N -1.286 118.640 119.914 0.021 0.000 3.078 306 V HA 0.636 4.756 4.120 0.000 0.000 0.311 306 V C -1.070 175.114 176.094 0.151 0.000 1.138 306 V CA -0.913 61.404 62.300 0.029 0.000 1.007 306 V CB 1.530 33.341 31.823 -0.020 0.000 1.045 306 V HN 1.097 nan 8.190 nan 0.000 0.432 307 H N 2.550 121.616 119.070 -0.007 0.000 2.787 307 H HA 0.495 5.051 4.556 0.000 0.000 0.275 307 H C -0.736 174.613 175.328 0.035 0.000 1.183 307 H CA -0.462 55.587 56.048 0.002 0.000 1.290 307 H CB 1.316 31.047 29.762 -0.053 0.000 1.438 307 H HN 0.508 nan 8.280 nan 0.000 0.487 308 L N 4.466 125.794 121.223 0.176 0.000 2.272 308 L HA 0.321 4.661 4.340 0.000 0.000 0.289 308 L C 0.072 177.057 176.870 0.193 0.000 1.032 308 L CA -0.717 54.215 54.840 0.153 0.000 0.810 308 L CB 0.910 43.043 42.059 0.124 0.000 1.205 308 L HN 0.502 nan 8.230 nan 0.000 0.422 309 R N 5.134 125.734 120.500 0.167 0.000 2.265 309 R HA 0.524 4.864 4.340 0.000 0.000 0.314 309 R C -1.359 175.072 176.300 0.219 0.000 1.053 309 R CA -0.273 55.916 56.100 0.148 0.000 0.931 309 R CB 0.532 30.861 30.300 0.049 0.000 1.024 309 R HN 0.629 nan 8.270 nan 0.000 0.457 310 L N 5.220 126.575 121.223 0.220 0.000 2.475 310 L HA 0.398 4.738 4.340 0.000 0.000 0.253 310 L C 0.698 177.652 176.870 0.141 0.000 1.483 310 L CA -0.318 54.627 54.840 0.177 0.000 0.869 310 L CB 1.617 43.694 42.059 0.030 0.000 1.086 310 L HN 0.834 nan 8.230 nan 0.000 0.514 311 A N 0.023 122.947 122.820 0.172 0.000 2.125 311 A HA -0.032 4.288 4.320 0.000 0.000 0.219 311 A C 1.628 179.172 177.584 -0.067 0.000 1.156 311 A CA 1.692 53.765 52.037 0.060 0.000 0.671 311 A CB -0.305 18.719 19.000 0.040 0.000 0.794 311 A HN 0.522 nan 8.150 nan 0.000 0.459 312 F N -1.638 118.299 119.950 -0.023 0.000 2.419 312 F HA 0.233 4.760 4.527 0.000 0.000 0.283 312 F C 1.887 177.621 175.800 -0.110 0.000 1.044 312 F CA 0.268 58.243 58.000 -0.040 0.000 1.376 312 F CB -0.386 38.605 39.000 -0.015 0.000 1.131 312 F HN 0.085 nan 8.300 nan 0.000 0.585 313 L N 0.927 122.139 121.223 -0.018 0.000 2.191 313 L HA -0.200 4.140 4.340 0.000 0.000 0.212 313 L C 2.153 178.655 176.870 -0.612 0.000 1.103 313 L CA 1.654 56.307 54.840 -0.311 0.000 0.769 313 L CB -0.435 41.359 42.059 -0.441 0.000 0.908 313 L HN 0.323 nan 8.230 nan 0.000 0.438 314 E N -0.813 119.084 120.200 -0.506 0.000 2.478 314 E HA -0.227 4.123 4.350 0.000 0.000 0.198 314 E C 1.383 177.925 176.600 -0.096 0.000 1.046 314 E CA 0.722 56.881 56.400 -0.402 0.000 0.870 314 E CB 0.069 29.771 29.700 0.004 0.000 0.818 314 E HN 0.214 nan 8.360 nan 0.000 0.527 315 K N 0.255 120.609 120.400 -0.077 0.000 2.358 315 K HA 0.132 4.452 4.320 0.000 0.000 0.197 315 K C -0.350 176.267 176.600 0.029 0.000 1.025 315 K CA -0.018 56.260 56.287 -0.015 0.000 1.104 315 K CB 0.509 32.981 32.500 -0.047 0.000 0.855 315 K HN 0.209 nan 8.250 nan 0.000 0.531 316 H N 1.167 120.203 119.070 -0.057 0.000 2.519 316 H HA 0.145 4.701 4.556 0.000 0.000 0.316 316 H C -1.859 173.485 175.328 0.027 0.000 1.065 316 H CA -2.148 53.889 56.048 -0.019 0.000 1.264 316 H CB 1.631 31.372 29.762 -0.034 0.000 1.413 316 H HN -0.106 nan 8.280 nan 0.000 0.465 317 P HA -0.169 nan 4.420 nan 0.000 0.219 317 P C 0.496 177.799 177.300 0.004 0.000 1.144 317 P CA 1.214 64.227 63.100 -0.146 0.000 0.806 317 P CB 0.237 31.793 31.700 -0.240 0.000 0.771 318 R N -2.572 118.024 120.500 0.159 0.000 2.468 318 R HA 0.148 4.488 4.340 0.000 0.000 0.280 318 R C 1.702 178.145 176.300 0.238 0.000 0.963 318 R CA -0.503 55.715 56.100 0.197 0.000 1.083 318 R CB -0.449 29.987 30.300 0.226 0.000 1.200 318 R HN 0.040 nan 8.270 nan 0.000 0.541 319 F N 2.882 122.871 119.950 0.065 0.000 2.027 319 F HA -0.285 4.242 4.527 0.000 0.000 0.297 319 F C 1.461 177.205 175.800 -0.093 0.000 1.129 319 F CA 1.831 59.809 58.000 -0.036 0.000 1.195 319 F CB -0.263 38.688 39.000 -0.081 0.000 0.960 319 F HN -0.017 nan 8.300 nan 0.000 0.485 320 D N 0.022 120.303 120.400 -0.198 0.000 2.144 320 D HA -0.192 4.448 4.640 0.000 0.000 0.199 320 D C 2.232 178.414 176.300 -0.196 0.000 0.984 320 D CA 1.355 55.144 54.000 -0.352 0.000 0.834 320 D CB -0.523 40.112 40.800 -0.276 0.000 0.955 320 D HN 0.579 nan 8.370 nan 0.000 0.465 321 E N 0.225 120.374 120.200 -0.086 0.000 2.049 321 E HA -0.206 4.144 4.350 0.000 0.000 0.198 321 E C 2.078 178.643 176.600 -0.058 0.000 1.007 321 E CA 0.909 57.275 56.400 -0.057 0.000 0.809 321 E CB -0.137 29.558 29.700 -0.008 0.000 0.749 321 E HN 0.159 nan 8.360 nan 0.000 0.450 322 M N 0.349 119.936 119.600 -0.020 0.000 2.213 322 M HA -0.150 4.330 4.480 0.000 0.000 0.263 322 M C 2.036 178.304 176.300 -0.054 0.000 1.062 322 M CA 1.141 56.434 55.300 -0.012 0.000 1.105 322 M CB 0.057 32.681 32.600 0.040 0.000 1.385 322 M HN 0.235 nan 8.290 nan 0.000 0.417 323 L N -1.102 120.048 121.223 -0.121 0.000 2.027 323 L HA -0.087 4.253 4.340 0.000 0.000 0.206 323 L C 2.604 179.377 176.870 -0.162 0.000 1.074 323 L CA 1.296 56.037 54.840 -0.165 0.000 0.745 323 L CB -1.389 40.485 42.059 -0.307 0.000 0.898 323 L HN 0.406 nan 8.230 nan 0.000 0.433 324 G N 0.283 108.969 108.800 -0.189 0.000 2.440 324 G HA2 -0.260 3.700 3.960 0.000 0.000 0.218 324 G HA3 -0.260 3.700 3.960 0.000 0.000 0.218 324 G C 1.691 176.516 174.900 -0.126 0.000 1.154 324 G CA 0.683 45.662 45.100 -0.202 0.000 0.767 324 G HN 0.322 nan 8.290 nan 0.000 0.552 325 K N -0.262 120.090 120.400 -0.080 0.000 2.217 325 K HA 0.214 4.534 4.320 0.000 0.000 0.202 325 K C 2.135 178.722 176.600 -0.023 0.000 1.051 325 K CA 0.255 56.519 56.287 -0.040 0.000 0.952 325 K CB -0.095 32.388 32.500 -0.029 0.000 0.736 325 K HN 0.261 nan 8.250 nan 0.000 0.453 326 L N 0.734 121.937 121.223 -0.032 0.000 2.599 326 L HA 0.090 4.430 4.340 0.000 0.000 0.230 326 L C -0.153 176.719 176.870 0.002 0.000 1.141 326 L CA -0.105 54.728 54.840 -0.011 0.000 0.877 326 L CB -0.079 41.971 42.059 -0.015 0.000 1.009 326 L HN 0.156 nan 8.230 nan 0.000 0.447 327 R N 0.876 121.363 120.500 -0.022 0.000 3.264 327 R HA -0.139 4.201 4.340 0.000 0.000 0.251 327 R C -0.806 175.522 176.300 0.047 0.000 0.971 327 R CA 0.662 56.759 56.100 -0.005 0.000 0.658 327 R CB -2.370 27.981 30.300 0.085 0.000 1.095 327 R HN 0.326 nan 8.270 nan 0.000 0.443 328 L N -0.356 120.860 121.223 -0.012 0.000 2.346 328 L HA 0.567 4.907 4.340 0.000 0.000 0.276 328 L C 1.320 178.226 176.870 0.060 0.000 1.006 328 L CA -0.690 54.176 54.840 0.043 0.000 0.817 328 L CB 2.115 44.171 42.059 -0.004 0.000 1.272 328 L HN 0.257 nan 8.230 nan 0.000 0.421 329 G N 1.624 110.548 108.800 0.206 0.000 2.503 329 G HA2 0.317 4.277 3.960 0.000 0.000 0.257 329 G HA3 0.317 4.277 3.960 0.000 0.000 0.257 329 G C -0.808 174.164 174.900 0.119 0.000 1.214 329 G CA -0.277 44.983 45.100 0.268 0.000 0.839 329 G HN 0.590 nan 8.290 nan 0.000 0.559 330 K N 1.350 121.821 120.400 0.119 0.000 2.545 330 K HA 0.482 4.802 4.320 0.000 0.000 0.252 330 K C -0.246 176.529 176.600 0.292 0.000 0.948 330 K CA -0.667 55.667 56.287 0.078 0.000 0.827 330 K CB 1.160 33.548 32.500 -0.187 0.000 1.128 330 K HN 0.627 nan 8.250 nan 0.000 0.429 331 R N 1.292 122.011 120.500 0.364 0.000 3.003 331 R HA 0.513 4.853 4.340 0.000 0.000 0.251 331 R C -0.115 176.420 176.300 0.392 0.000 1.265 331 R CA -1.148 55.190 56.100 0.396 0.000 1.026 331 R CB 1.298 31.728 30.300 0.216 0.000 1.307 331 R HN 0.647 nan 8.270 nan 0.000 0.475 332 G N -0.823 108.080 108.800 0.172 0.000 2.502 332 G HA2 0.231 4.191 3.960 0.000 0.000 0.305 332 G HA3 0.231 4.191 3.960 0.000 0.000 0.305 332 G C 0.362 175.259 174.900 -0.005 0.000 1.190 332 G CA -0.453 44.684 45.100 0.062 0.000 0.933 332 G HN 0.478 nan 8.290 nan 0.000 0.503 333 T N -0.085 114.402 114.554 -0.111 0.000 3.007 333 T HA 0.003 4.353 4.350 0.000 0.000 0.270 333 T C 1.911 176.668 174.700 0.096 0.000 1.107 333 T CA 1.284 63.257 62.100 -0.211 0.000 1.118 333 T CB 0.115 68.862 68.868 -0.202 0.000 0.889 333 T HN 0.621 nan 8.240 nan 0.000 0.506 334 G N -0.139 108.710 108.800 0.081 0.000 3.324 334 G HA2 0.550 4.510 3.960 0.000 0.000 0.251 334 G HA3 0.550 4.510 3.960 0.000 0.000 0.251 334 G C 0.580 175.529 174.900 0.081 0.000 1.072 334 G CA 0.084 45.254 45.100 0.116 0.000 0.787 334 G HN 0.800 nan 8.290 nan 0.000 0.537 335 G N 0.305 109.149 108.800 0.073 0.000 2.409 335 G HA2 -0.163 3.797 3.960 0.000 0.000 0.421 335 G HA3 -0.163 3.797 3.960 0.000 0.000 0.421 335 G C 0.451 175.327 174.900 -0.040 0.000 1.259 335 G CA 0.219 45.353 45.100 0.057 0.000 1.011 335 G HN 0.204 nan 8.290 nan 0.000 0.497 336 E N -0.308 119.867 120.200 -0.041 0.000 2.338 336 E HA -0.015 4.335 4.350 0.000 0.000 0.197 336 E C 1.683 178.091 176.600 -0.319 0.000 1.007 336 E CA 1.603 57.956 56.400 -0.078 0.000 0.849 336 E CB -0.231 29.462 29.700 -0.011 0.000 0.774 336 E HN 0.871 nan 8.360 nan 0.000 0.506 337 S N 0.406 115.833 115.700 -0.456 0.000 2.489 337 S HA 0.268 4.738 4.470 0.000 0.000 0.237 337 S C -0.237 173.679 174.600 -1.141 0.000 1.220 337 S CA -0.256 57.348 58.200 -0.993 0.000 1.231 337 S CB 0.237 63.119 63.200 -0.529 0.000 0.900 337 S HN 0.223 nan 8.310 nan 0.000 0.492 338 S N 0.334 115.506 115.700 -0.880 0.000 2.643 338 S HA 0.779 5.249 4.470 0.000 0.000 0.270 338 S C -1.040 173.466 174.600 -0.156 0.000 1.166 338 S CA -1.036 56.948 58.200 -0.361 0.000 0.815 338 S CB 0.829 63.932 63.200 -0.162 0.000 1.139 338 S HN 0.327 nan 8.310 nan 0.000 0.472 339 L N 0.703 121.904 121.223 -0.036 0.000 2.271 339 L HA 0.832 5.172 4.340 0.000 0.000 0.265 339 L C 0.638 177.494 176.870 -0.025 0.000 1.013 339 L CA -1.316 53.462 54.840 -0.103 0.000 0.820 339 L CB 1.555 43.587 42.059 -0.044 0.000 1.352 339 L HN 1.035 nan 8.230 nan 0.000 0.443 340 A N 0.498 123.350 122.820 0.054 0.000 2.498 340 A HA 0.435 4.755 4.320 0.000 0.000 0.239 340 A C 0.035 177.532 177.584 -0.145 0.000 1.068 340 A CA 0.151 52.081 52.037 -0.178 0.000 0.766 340 A CB -0.250 18.431 19.000 -0.533 0.000 1.003 340 A HN 0.665 nan 8.150 nan 0.000 0.497 341 T N -0.377 114.067 114.554 -0.183 0.000 2.841 341 T HA 0.509 4.859 4.350 0.000 0.000 0.285 341 T C -0.425 174.201 174.700 -0.124 0.000 0.991 341 T CA 0.108 62.140 62.100 -0.115 0.000 0.966 341 T CB 1.362 70.187 68.868 -0.072 0.000 0.962 341 T HN 0.990 nan 8.240 nan 0.000 0.438 342 D N 2.395 122.744 120.400 -0.086 0.000 2.746 342 D HA -0.220 4.420 4.640 0.000 0.000 0.236 342 D C 0.401 176.655 176.300 -0.076 0.000 1.129 342 D CA 1.302 55.263 54.000 -0.065 0.000 0.691 342 D CB -1.840 38.930 40.800 -0.049 0.000 1.077 342 D HN 1.044 nan 8.370 nan 0.000 0.432 343 S N -1.683 113.956 115.700 -0.102 0.000 3.587 343 S HA -0.207 4.263 4.470 0.000 0.000 0.337 343 S C 0.260 174.793 174.600 -0.113 0.000 1.119 343 S CA 1.162 59.326 58.200 -0.060 0.000 0.976 343 S CB -1.668 61.556 63.200 0.039 0.000 0.922 343 S HN 0.632 nan 8.310 nan 0.000 0.503 344 T N 1.599 115.964 114.554 -0.315 0.000 2.791 344 T HA 0.582 4.932 4.350 0.000 0.000 0.288 344 T C -0.511 173.946 174.700 -0.405 0.000 0.999 344 T CA -0.320 61.643 62.100 -0.229 0.000 0.952 344 T CB 0.561 69.321 68.868 -0.181 0.000 0.938 344 T HN 0.225 nan 8.240 nan 0.000 0.444 345 Y N 1.239 121.547 120.300 0.014 0.000 2.420 345 Y HA 0.370 4.920 4.550 0.000 0.000 0.334 345 Y C 0.612 176.538 175.900 0.043 0.000 1.094 345 Y CA -1.283 56.852 58.100 0.058 0.000 1.126 345 Y CB 1.038 39.577 38.460 0.131 0.000 1.217 345 Y HN 0.498 nan 8.280 nan 0.000 0.462 346 D N 3.782 124.316 120.400 0.223 0.000 2.422 346 D HA 0.137 4.777 4.640 0.000 0.000 0.227 346 D C -0.775 175.660 176.300 0.226 0.000 1.190 346 D CA 0.122 54.279 54.000 0.261 0.000 0.905 346 D CB 0.094 41.038 40.800 0.240 0.000 1.034 346 D HN 0.303 nan 8.370 nan 0.000 0.507 347 I N 2.583 123.265 120.570 0.186 0.000 2.392 347 I HA 0.299 4.469 4.170 0.000 0.000 0.295 347 I C 0.679 176.842 176.117 0.077 0.000 0.985 347 I CA -0.493 60.875 61.300 0.114 0.000 1.221 347 I CB 1.191 39.240 38.000 0.081 0.000 1.366 347 I HN 0.403 nan 8.210 nan 0.000 0.467 348 S N 4.962 120.704 115.700 0.071 0.000 2.615 348 S HA 0.449 4.919 4.470 0.000 0.000 0.269 348 S C -0.980 173.662 174.600 0.071 0.000 1.161 348 S CA -1.072 57.158 58.200 0.050 0.000 0.817 348 S CB 1.967 65.194 63.200 0.045 0.000 1.131 348 S HN 0.639 nan 8.310 nan 0.000 0.467 349 N N 1.052 119.781 118.700 0.049 0.000 2.482 349 N HA 0.016 4.756 4.740 0.000 0.000 0.260 349 N C 0.360 175.959 175.510 0.148 0.000 1.236 349 N CA -0.607 52.496 53.050 0.088 0.000 0.938 349 N CB 0.509 39.022 38.487 0.044 0.000 1.128 349 N HN 0.936 nan 8.380 nan 0.000 0.448 350 W N 1.346 122.640 121.300 -0.011 0.000 2.644 350 W HA 0.297 4.957 4.660 0.000 0.000 0.279 350 W C -0.205 176.308 176.519 -0.010 0.000 1.164 350 W CA 0.620 57.951 57.345 -0.024 0.000 1.457 350 W CB 0.056 29.489 29.460 -0.045 0.000 1.087 350 W HN 0.593 nan 8.180 nan 0.000 0.573 351 A N 1.660 124.607 122.820 0.212 0.000 2.302 351 A HA 0.488 4.808 4.320 0.000 0.000 0.285 351 A C 0.516 178.207 177.584 0.178 0.000 1.105 351 A CA -0.251 51.908 52.037 0.203 0.000 0.816 351 A CB 0.615 19.810 19.000 0.325 0.000 1.067 351 A HN 0.388 nan 8.150 nan 0.000 0.489 352 R N 0.226 120.882 120.500 0.259 0.000 2.526 352 R HA 0.307 4.647 4.340 0.000 0.000 0.346 352 R C -0.959 175.316 176.300 -0.042 0.000 0.926 352 R CA -0.121 56.034 56.100 0.091 0.000 1.147 352 R CB 0.627 30.964 30.300 0.063 0.000 1.629 352 R HN 0.537 nan 8.270 nan 0.000 0.516 353 L N 0.422 121.546 121.223 -0.166 0.000 2.406 353 L HA 0.488 4.828 4.340 0.000 0.000 0.272 353 L C -0.138 176.731 176.870 -0.002 0.000 0.980 353 L CA -0.031 54.604 54.840 -0.341 0.000 0.831 353 L CB 1.929 43.292 42.059 -1.161 0.000 1.253 353 L HN 0.445 nan 8.230 nan 0.000 0.406 354 G N 3.344 112.243 108.800 0.164 0.000 2.131 354 G HA2 -0.182 3.778 3.960 0.000 0.000 0.201 354 G HA3 -0.182 3.778 3.960 0.000 0.000 0.201 354 G C -0.226 174.750 174.900 0.127 0.000 1.000 354 G CA -0.066 45.207 45.100 0.287 0.000 0.680 354 G HN 0.550 nan 8.290 nan 0.000 0.514 355 K N -0.380 120.041 120.400 0.034 0.000 2.575 355 K HA 0.572 4.892 4.320 0.000 0.000 0.279 355 K C 0.264 176.855 176.600 -0.015 0.000 0.969 355 K CA -0.247 56.053 56.287 0.021 0.000 0.868 355 K CB 1.652 34.197 32.500 0.074 0.000 1.457 355 K HN 0.521 nan 8.250 nan 0.000 0.426 356 S N 0.171 115.873 115.700 0.003 0.000 2.634 356 S HA 0.114 4.584 4.470 0.000 0.000 0.261 356 S C 0.845 175.502 174.600 0.095 0.000 1.271 356 S CA -0.058 58.168 58.200 0.043 0.000 0.985 356 S CB 0.915 64.153 63.200 0.062 0.000 0.968 356 S HN 0.600 nan 8.310 nan 0.000 0.568 357 E N 0.560 120.855 120.200 0.158 0.000 2.051 357 E HA -0.087 4.263 4.350 0.000 0.000 0.192 357 E C 2.175 178.829 176.600 0.091 0.000 0.991 357 E CA 1.207 57.709 56.400 0.171 0.000 0.799 357 E CB -0.218 29.689 29.700 0.345 0.000 0.748 357 E HN 0.634 nan 8.360 nan 0.000 0.449 358 R N 0.875 121.504 120.500 0.215 0.000 2.092 358 R HA -0.133 4.207 4.340 0.000 0.000 0.231 358 R C 1.870 178.207 176.300 0.063 0.000 1.119 358 R CA 1.303 57.521 56.100 0.196 0.000 0.970 358 R CB -0.030 30.455 30.300 0.308 0.000 0.864 358 R HN 0.246 nan 8.270 nan 0.000 0.440 359 E N 0.363 120.602 120.200 0.065 0.000 2.058 359 E HA -0.210 4.140 4.350 0.000 0.000 0.194 359 E C 2.071 178.684 176.600 0.022 0.000 0.997 359 E CA 1.594 58.022 56.400 0.046 0.000 0.801 359 E CB -0.086 29.644 29.700 0.050 0.000 0.746 359 E HN 0.322 nan 8.360 nan 0.000 0.450 360 L N 0.174 121.401 121.223 0.007 0.000 2.156 360 L HA -0.126 4.214 4.340 0.000 0.000 0.208 360 L C 2.347 179.179 176.870 -0.065 0.000 1.095 360 L CA 0.336 55.172 54.840 -0.007 0.000 0.770 360 L CB -0.091 41.970 42.059 0.002 0.000 0.914 360 L HN 0.030 nan 8.230 nan 0.000 0.439 361 V N -0.529 119.288 119.914 -0.162 0.000 2.626 361 V HA -0.272 3.848 4.120 0.000 0.000 0.252 361 V C 2.405 178.443 176.094 -0.092 0.000 1.067 361 V CA 1.528 63.681 62.300 -0.245 0.000 1.081 361 V CB -0.305 31.141 31.823 -0.629 0.000 0.686 361 V HN 0.433 nan 8.190 nan 0.000 0.468 362 Q N -0.264 119.514 119.800 -0.037 0.000 2.230 362 Q HA -0.082 4.258 4.340 0.000 0.000 0.202 362 Q C 1.990 178.010 176.000 0.034 0.000 0.963 362 Q CA 1.308 57.124 55.803 0.021 0.000 0.866 362 Q CB -0.151 28.609 28.738 0.036 0.000 0.931 362 Q HN 0.487 nan 8.270 nan 0.000 0.452 363 V N 0.257 120.186 119.914 0.024 0.000 2.427 363 V HA -0.214 3.906 4.120 0.000 0.000 0.248 363 V C 2.185 178.300 176.094 0.036 0.000 1.051 363 V CA 1.436 63.759 62.300 0.037 0.000 1.048 363 V CB -0.554 31.298 31.823 0.049 0.000 0.666 363 V HN 0.443 nan 8.190 nan 0.000 0.456 364 L N -0.276 120.961 121.223 0.024 0.000 2.017 364 L HA -0.151 4.189 4.340 0.000 0.000 0.208 364 L C 2.455 179.362 176.870 0.061 0.000 1.073 364 L CA 1.671 56.527 54.840 0.026 0.000 0.745 364 L CB -0.194 41.870 42.059 0.008 0.000 0.894 364 L HN 0.209 nan 8.230 nan 0.000 0.432 365 V N 0.479 120.465 119.914 0.120 0.000 2.215 365 V HA -0.377 3.743 4.120 0.000 0.000 0.246 365 V C 2.256 178.437 176.094 0.145 0.000 1.047 365 V CA 2.321 64.757 62.300 0.226 0.000 0.999 365 V CB -0.768 31.162 31.823 0.178 0.000 0.635 365 V HN 0.475 nan 8.190 nan 0.000 0.450 366 D N 0.554 121.009 120.400 0.091 0.000 2.170 366 D HA -0.194 4.446 4.640 0.000 0.000 0.193 366 D C 2.049 178.371 176.300 0.037 0.000 1.004 366 D CA 1.944 55.980 54.000 0.060 0.000 0.860 366 D CB -0.739 40.087 40.800 0.044 0.000 0.931 366 D HN 0.544 nan 8.370 nan 0.000 0.448 367 G N 0.135 108.950 108.800 0.025 0.000 2.408 367 G HA2 -0.102 3.858 3.960 0.000 0.000 0.215 367 G HA3 -0.102 3.858 3.960 0.000 0.000 0.215 367 G C 1.867 176.749 174.900 -0.029 0.000 1.156 367 G CA 0.430 45.531 45.100 0.001 0.000 0.793 367 G HN 0.254 nan 8.290 nan 0.000 0.535 368 V N 1.630 121.509 119.914 -0.057 0.000 2.427 368 V HA -0.174 3.946 4.120 0.000 0.000 0.248 368 V C 2.615 178.618 176.094 -0.152 0.000 1.051 368 V CA 1.665 63.863 62.300 -0.171 0.000 1.048 368 V CB -0.409 31.165 31.823 -0.415 0.000 0.666 368 V HN 0.305 nan 8.190 nan 0.000 0.456 369 N N 0.144 118.825 118.700 -0.032 0.000 2.166 369 N HA -0.146 4.594 4.740 0.000 0.000 0.186 369 N C 1.688 177.169 175.510 -0.050 0.000 1.019 369 N CA 1.413 54.470 53.050 0.011 0.000 0.856 369 N CB -0.362 38.177 38.487 0.087 0.000 0.993 369 N HN 0.429 nan 8.380 nan 0.000 0.426 370 L N 1.010 122.208 121.223 -0.042 0.000 2.072 370 L HA 0.057 4.397 4.340 0.000 0.000 0.205 370 L C 2.007 178.831 176.870 -0.078 0.000 1.079 370 L CA 1.101 55.910 54.840 -0.052 0.000 0.752 370 L CB -0.600 41.441 42.059 -0.030 0.000 0.906 370 L HN 0.037 nan 8.230 nan 0.000 0.436 371 L N -0.633 120.546 121.223 -0.074 0.000 1.989 371 L HA -0.270 4.070 4.340 0.000 0.000 0.211 371 L C 2.559 179.346 176.870 -0.139 0.000 1.071 371 L CA 1.797 56.591 54.840 -0.076 0.000 0.749 371 L CB -0.623 41.415 42.059 -0.035 0.000 0.890 371 L HN 0.261 nan 8.230 nan 0.000 0.431 372 I N -0.193 120.256 120.570 -0.201 0.000 2.208 372 I HA -0.317 3.853 4.170 0.000 0.000 0.245 372 I C 2.807 178.706 176.117 -0.363 0.000 1.097 372 I CA 1.184 62.253 61.300 -0.385 0.000 1.363 372 I CB -0.547 37.169 38.000 -0.473 0.000 1.051 372 I HN 0.248 nan 8.210 nan 0.000 0.413 373 A N 0.013 122.697 122.820 -0.227 0.000 1.908 373 A HA -0.238 4.082 4.320 0.000 0.000 0.218 373 A C 2.456 179.949 177.584 -0.153 0.000 1.181 373 A CA 1.948 53.883 52.037 -0.170 0.000 0.627 373 A CB -1.126 17.809 19.000 -0.110 0.000 0.818 373 A HN 0.541 nan 8.150 nan 0.000 0.445 374 C N -1.088 118.125 119.300 -0.145 0.000 2.489 374 C HA -0.053 4.407 4.460 0.000 0.000 0.279 374 C C 2.467 177.377 174.990 -0.134 0.000 1.266 374 C CA 1.075 60.008 59.018 -0.141 0.000 1.707 374 C CB -1.225 26.422 27.740 -0.155 0.000 2.059 374 C HN 0.793 nan 8.230 nan 0.000 0.481 375 D N 0.584 120.910 120.400 -0.123 0.000 2.172 375 D HA -0.191 4.449 4.640 0.000 0.000 0.196 375 D C 2.059 178.288 176.300 -0.118 0.000 0.999 375 D CA 1.587 55.559 54.000 -0.046 0.000 0.856 375 D CB -0.037 40.795 40.800 0.053 0.000 0.934 375 D HN 0.492 nan 8.370 nan 0.000 0.453 376 K N -0.135 120.176 120.400 -0.148 0.000 2.001 376 K HA -0.093 4.227 4.320 0.000 0.000 0.208 376 K C 2.247 178.745 176.600 -0.169 0.000 1.048 376 K CA 0.925 57.118 56.287 -0.157 0.000 0.932 376 K CB -0.012 32.408 32.500 -0.133 0.000 0.715 376 K HN 0.033 nan 8.250 nan 0.000 0.437 377 K N 1.219 121.543 120.400 -0.127 0.000 2.015 377 K HA -0.171 4.149 4.320 0.000 0.000 0.216 377 K C 2.178 178.723 176.600 -0.092 0.000 1.052 377 K CA 1.449 57.678 56.287 -0.097 0.000 0.937 377 K CB -0.662 31.789 32.500 -0.083 0.000 0.719 377 K HN 0.184 nan 8.250 nan 0.000 0.446 378 L N 0.889 122.064 121.223 -0.080 0.000 2.187 378 L HA -0.194 4.146 4.340 0.000 0.000 0.213 378 L C 2.603 179.461 176.870 -0.020 0.000 1.100 378 L CA 1.179 56.026 54.840 0.012 0.000 0.765 378 L CB -0.401 41.714 42.059 0.093 0.000 0.904 378 L HN 0.358 nan 8.230 nan 0.000 0.437 379 E N 0.581 120.550 120.200 -0.385 0.000 2.046 379 E HA -0.152 4.198 4.350 0.000 0.000 0.190 379 E C 1.807 178.255 176.600 -0.255 0.000 0.982 379 E CA 0.920 56.858 56.400 -0.770 0.000 0.800 379 E CB 0.016 29.120 29.700 -0.993 0.000 0.756 379 E HN 0.418 nan 8.360 nan 0.000 0.449 380 A N 0.258 122.978 122.820 -0.167 0.000 2.281 380 A HA 0.256 4.576 4.320 0.000 0.000 0.231 380 A C 1.301 178.867 177.584 -0.030 0.000 1.317 380 A CA 0.682 52.672 52.037 -0.078 0.000 0.959 380 A CB -1.026 17.933 19.000 -0.070 0.000 0.900 380 A HN 0.422 nan 8.150 nan 0.000 0.497 381 G N -0.954 107.846 108.800 -0.002 0.000 2.321 381 G HA2 -0.314 3.646 3.960 0.000 0.000 0.287 381 G HA3 -0.314 3.646 3.960 0.000 0.000 0.287 381 G C 0.205 175.118 174.900 0.021 0.000 1.018 381 G CA 1.001 46.121 45.100 0.033 0.000 0.855 381 G HN 0.741 nan 8.290 nan 0.000 0.507 382 Q N -0.683 119.120 119.800 0.005 0.000 2.448 382 Q HA 0.755 5.095 4.340 0.000 0.000 0.192 382 Q C 0.531 176.535 176.000 0.007 0.000 1.001 382 Q CA -0.058 55.744 55.803 -0.001 0.000 1.018 382 Q CB 1.008 29.734 28.738 -0.021 0.000 1.290 382 Q HN 0.598 nan 8.270 nan 0.000 0.517 383 S N -0.137 115.562 115.700 -0.001 0.000 2.536 383 S HA 0.526 4.996 4.470 0.000 0.000 0.298 383 S C 0.021 174.605 174.600 -0.026 0.000 1.083 383 S CA -0.806 57.398 58.200 0.006 0.000 0.995 383 S CB 1.011 64.223 63.200 0.021 0.000 1.058 383 S HN 0.674 nan 8.310 nan 0.000 0.488 384 I N -1.995 118.545 120.570 -0.050 0.000 3.817 384 I HA 0.415 4.585 4.170 0.000 0.000 0.325 384 I C 0.742 176.822 176.117 -0.061 0.000 1.550 384 I CA -0.297 60.947 61.300 -0.094 0.000 1.100 384 I CB 0.353 38.236 38.000 -0.195 0.000 1.216 384 I HN 0.573 nan 8.210 nan 0.000 0.481 385 D N 3.040 123.440 120.400 -0.001 0.000 2.149 385 D HA -0.246 4.394 4.640 0.000 0.000 0.198 385 D C 1.575 177.880 176.300 0.008 0.000 0.990 385 D CA 2.146 56.164 54.000 0.029 0.000 0.839 385 D CB 0.161 40.986 40.800 0.041 0.000 0.948 385 D HN 0.699 nan 8.370 nan 0.000 0.460 386 D N -0.924 119.473 120.400 -0.005 0.000 2.333 386 D HA -0.081 4.559 4.640 0.000 0.000 0.208 386 D C 1.992 178.284 176.300 -0.014 0.000 0.984 386 D CA 0.159 54.155 54.000 -0.007 0.000 0.873 386 D CB -0.317 40.478 40.800 -0.007 0.000 0.935 386 D HN 0.341 nan 8.370 nan 0.000 0.521 387 M N 0.441 120.026 119.600 -0.026 0.000 2.514 387 M HA 0.190 4.670 4.480 0.000 0.000 0.258 387 M C 0.831 177.113 176.300 -0.029 0.000 1.119 387 M CA 0.140 55.421 55.300 -0.032 0.000 1.111 387 M CB 0.523 33.093 32.600 -0.050 0.000 1.390 387 M HN -0.150 nan 8.290 nan 0.000 0.475 388 I N 2.744 123.299 120.570 -0.025 0.000 2.598 388 I HA 0.059 4.229 4.170 0.000 0.000 0.284 388 I C -1.968 174.145 176.117 -0.007 0.000 1.140 388 I CA -1.769 59.523 61.300 -0.013 0.000 1.420 388 I CB -0.232 37.771 38.000 0.006 0.000 1.387 388 I HN -0.193 nan 8.210 nan 0.000 0.553 389 P HA -0.043 nan 4.420 nan 0.000 0.263 389 P C -0.395 176.902 177.300 -0.005 0.000 1.175 389 P CA 0.177 63.272 63.100 -0.007 0.000 0.761 389 P CB 0.439 32.134 31.700 -0.008 0.000 0.794 390 K N 0.000 120.397 120.400 -0.006 0.000 2.780 390 K HA 0.000 4.320 4.320 0.000 0.000 0.191 390 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 390 K CB 0.000 32.497 32.500 -0.005 0.000 1.064 390 K HN 0.000 nan 8.250 nan 0.000 0.543