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 1u74_1_A DATA FIRST_RESID 1 DATA SEQUENCE TTPLVHVASV EKGRSYEDFQ KVYNAIALKL REDDEYDNYI GYGPVLVRLA DATA SEQUENCE WHISGTWDKH DNTGGSYGGT YRFKKEFNDP SNAGLQNGFK FLEPIHKEFP DATA SEQUENCE WISSGDLFSL GGVTAVQEMQ GPKIPWRCGR VDTPEDTTPD NGRLPDADKD DATA SEQUENCE AGYVRTFFQR LNMNDREVVA LMGAHALGKT HLKNSGYEGP WGAANNVFTN DATA SEQUENCE EFYLNLLNED WKLEKNDANN EQWDSKSGYM MLPTDYSLIQ DPKYLSIVKE DATA SEQUENCE YANDQDKFFK DFSKAFEKLL ENGITFPKDA PSPFIFKTLE EQGL 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.688 174.700 -0.020 0.000 1.109 1 T CA 0.000 62.091 62.100 -0.016 0.000 1.349 1 T CB 0.000 68.860 68.868 -0.013 0.000 0.612 2 T N 2.879 117.417 114.554 -0.026 0.000 2.942 2 T HA 0.654 5.008 4.350 0.006 0.000 0.327 2 T C -2.928 171.746 174.700 -0.044 0.000 1.360 2 T CA -0.753 61.328 62.100 -0.032 0.000 1.055 2 T CB 1.816 70.666 68.868 -0.030 0.000 1.261 2 T HN 0.270 nan 8.240 nan 0.000 0.485 3 P HA 0.415 nan 4.420 nan 0.000 0.272 3 P C -0.754 176.483 177.300 -0.104 0.000 1.240 3 P CA -0.586 62.474 63.100 -0.067 0.000 0.791 3 P CB 0.310 31.974 31.700 -0.060 0.000 0.978 4 L N 0.553 121.691 121.223 -0.141 0.000 2.584 4 L HA 0.076 4.420 4.340 0.006 0.000 0.272 4 L C 0.221 176.878 176.870 -0.355 0.000 1.195 4 L CA 0.388 55.069 54.840 -0.266 0.000 0.920 4 L CB -0.261 41.587 42.059 -0.352 0.000 1.173 4 L HN 0.058 nan 8.230 nan 0.000 0.489 5 V N 3.239 122.937 119.914 -0.359 0.000 2.378 5 V HA 0.284 4.408 4.120 0.006 0.000 0.288 5 V C -0.277 175.581 176.094 -0.395 0.000 1.016 5 V CA -0.679 61.435 62.300 -0.309 0.000 0.840 5 V CB 1.111 32.834 31.823 -0.168 0.000 0.994 5 V HN 0.552 nan 8.190 nan 0.000 0.431 6 H N 3.605 122.441 119.070 -0.389 0.000 2.724 6 H HA 0.415 4.974 4.556 0.004 0.000 0.278 6 H C -0.332 174.620 175.328 -0.626 0.000 1.159 6 H CA -0.316 55.245 56.048 -0.811 0.000 1.254 6 H CB 1.582 30.594 29.762 -1.249 0.000 1.412 6 H HN 0.406 nan 8.280 nan 0.000 0.488 7 V N 2.662 122.459 119.914 -0.196 0.000 2.461 7 V HA 0.281 4.405 4.120 0.006 0.000 0.275 7 V C 0.811 176.967 176.094 0.104 0.000 1.047 7 V CA -0.861 61.397 62.300 -0.069 0.000 0.955 7 V CB 1.065 32.882 31.823 -0.010 0.000 0.988 7 V HN 0.815 nan 8.190 nan 0.000 0.471 8 A N 4.178 126.995 122.820 -0.004 0.000 2.404 8 A HA 0.525 4.849 4.320 0.006 0.000 0.273 8 A C 0.382 178.044 177.584 0.130 0.000 1.144 8 A CA 0.079 52.171 52.037 0.092 0.000 0.806 8 A CB 0.354 19.364 19.000 0.016 0.000 1.080 8 A HN 0.744 nan 8.150 nan 0.000 0.509 9 S N 2.679 118.463 115.700 0.141 0.000 2.707 9 S HA 0.451 4.924 4.470 0.006 0.000 0.312 9 S C -0.286 174.399 174.600 0.142 0.000 1.116 9 S CA -0.545 57.731 58.200 0.127 0.000 1.078 9 S CB 0.491 63.762 63.200 0.118 0.000 0.997 9 S HN 0.658 nan 8.310 nan 0.000 0.477 10 V N 4.847 124.857 119.914 0.159 0.000 2.673 10 V HA 0.079 4.203 4.120 0.006 0.000 0.303 10 V C 0.485 176.718 176.094 0.232 0.000 1.046 10 V CA -0.129 62.306 62.300 0.224 0.000 1.126 10 V CB 0.076 32.035 31.823 0.228 0.000 0.934 10 V HN 0.797 nan 8.190 nan 0.000 0.487 11 E N 3.897 124.295 120.200 0.330 0.000 2.480 11 E HA 0.030 4.384 4.350 0.006 0.000 0.258 11 E C 0.300 176.991 176.600 0.153 0.000 0.984 11 E CA 0.106 56.674 56.400 0.280 0.000 0.930 11 E CB 0.117 30.083 29.700 0.444 0.000 0.936 11 E HN 0.368 nan 8.360 nan 0.000 0.466 12 K N 2.582 123.040 120.400 0.097 0.000 2.362 12 K HA -0.135 4.189 4.320 0.006 0.000 0.261 12 K C 0.625 177.201 176.600 -0.040 0.000 1.195 12 K CA 1.106 57.413 56.287 0.034 0.000 1.233 12 K CB -0.516 32.004 32.500 0.033 0.000 0.795 12 K HN 0.923 nan 8.250 nan 0.000 0.498 13 G N 3.443 112.227 108.800 -0.027 0.000 2.338 13 G HA2 -0.271 3.693 3.960 0.006 0.000 0.296 13 G HA3 -0.271 3.693 3.960 0.006 0.000 0.296 13 G C -0.282 174.531 174.900 -0.146 0.000 1.040 13 G CA 0.082 45.143 45.100 -0.066 0.000 1.004 13 G HN 0.492 nan 8.290 nan 0.000 0.509 14 R N -0.385 120.052 120.500 -0.106 0.000 2.778 14 R HA 0.860 5.204 4.340 0.006 0.000 0.277 14 R C 0.341 176.675 176.300 0.058 0.000 0.977 14 R CA 0.021 55.990 56.100 -0.218 0.000 0.950 14 R CB 1.905 31.953 30.300 -0.420 0.000 1.165 14 R HN 0.748 nan 8.270 nan 0.000 0.474 15 S N -0.517 115.201 115.700 0.030 0.000 2.819 15 S HA 0.210 4.684 4.470 0.006 0.000 0.299 15 S C 0.739 175.420 174.600 0.136 0.000 1.192 15 S CA -0.830 57.487 58.200 0.194 0.000 0.847 15 S CB 0.646 63.906 63.200 0.099 0.000 1.224 15 S HN 0.725 nan 8.310 nan 0.000 0.537 16 Y N 1.726 121.879 120.300 -0.246 0.000 2.069 16 Y HA -0.254 4.301 4.550 0.007 0.000 0.278 16 Y C 2.073 177.894 175.900 -0.132 0.000 1.175 16 Y CA 2.567 60.329 58.100 -0.564 0.000 1.134 16 Y CB -0.414 37.768 38.460 -0.464 0.000 0.965 16 Y HN 0.773 nan 8.280 nan 0.000 0.498 17 E N 0.351 120.386 120.200 -0.276 0.000 2.160 17 E HA -0.205 4.148 4.350 0.006 0.000 0.195 17 E C 1.759 178.224 176.600 -0.226 0.000 0.991 17 E CA 1.453 57.665 56.400 -0.313 0.000 0.810 17 E CB -0.309 29.302 29.700 -0.148 0.000 0.742 17 E HN 0.551 nan 8.360 nan 0.000 0.466 18 D N -0.621 119.651 120.400 -0.213 0.000 2.117 18 D HA -0.082 4.561 4.640 0.006 0.000 0.198 18 D C 1.414 177.593 176.300 -0.202 0.000 0.982 18 D CA 0.845 54.691 54.000 -0.257 0.000 0.828 18 D CB -0.036 40.414 40.800 -0.583 0.000 0.967 18 D HN 0.184 nan 8.370 nan 0.000 0.464 19 F N 0.598 120.564 119.950 0.026 0.000 2.367 19 F HA -0.028 4.507 4.527 0.012 0.000 0.298 19 F C 2.476 178.052 175.800 -0.375 0.000 1.094 19 F CA 0.371 58.352 58.000 -0.031 0.000 1.409 19 F CB -0.277 38.897 39.000 0.290 0.000 1.064 19 F HN -0.114 nan 8.300 nan 0.000 0.528 20 Q N 0.940 120.629 119.800 -0.186 0.000 2.230 20 Q HA -0.109 4.235 4.340 0.006 0.000 0.202 20 Q C 1.811 177.653 176.000 -0.264 0.000 0.963 20 Q CA 1.521 57.120 55.803 -0.340 0.000 0.866 20 Q CB -0.168 28.313 28.738 -0.428 0.000 0.931 20 Q HN 0.251 nan 8.270 nan 0.000 0.452 21 K N -1.004 119.259 120.400 -0.229 0.000 2.155 21 K HA -0.016 4.308 4.320 0.006 0.000 0.203 21 K C 1.814 178.221 176.600 -0.321 0.000 1.052 21 K CA 1.190 57.390 56.287 -0.145 0.000 0.948 21 K CB 0.204 32.716 32.500 0.019 0.000 0.728 21 K HN 0.086 nan 8.250 nan 0.000 0.448 22 V N 0.515 120.014 119.914 -0.692 0.000 2.453 22 V HA -0.229 3.895 4.120 0.006 0.000 0.247 22 V C 2.017 177.831 176.094 -0.467 0.000 1.048 22 V CA 1.380 63.126 62.300 -0.923 0.000 1.049 22 V CB -0.614 30.631 31.823 -0.963 0.000 0.672 22 V HN 0.259 nan 8.190 nan 0.000 0.457 23 Y N 1.919 121.869 120.300 -0.583 0.000 2.163 23 Y HA -0.213 4.340 4.550 0.004 0.000 0.288 23 Y C 2.296 178.018 175.900 -0.298 0.000 1.136 23 Y CA 2.025 59.808 58.100 -0.528 0.000 1.147 23 Y CB -0.681 37.309 38.460 -0.784 0.000 0.987 23 Y HN 0.316 nan 8.280 nan 0.000 0.509 24 N N 0.059 118.809 118.700 0.083 0.000 2.104 24 N HA -0.239 4.504 4.740 0.006 0.000 0.190 24 N C 2.015 177.508 175.510 -0.027 0.000 1.024 24 N CA 1.085 54.181 53.050 0.078 0.000 0.853 24 N CB -0.365 38.154 38.487 0.053 0.000 1.008 24 N HN 0.490 nan 8.380 nan 0.000 0.424 25 A N 1.304 124.094 122.820 -0.050 0.000 1.877 25 A HA -0.129 4.195 4.320 0.006 0.000 0.216 25 A C 2.149 179.658 177.584 -0.126 0.000 1.186 25 A CA 1.125 53.138 52.037 -0.040 0.000 0.620 25 A CB -0.656 18.396 19.000 0.086 0.000 0.822 25 A HN 0.198 nan 8.150 nan 0.000 0.443 26 I N -0.371 120.089 120.570 -0.183 0.000 2.202 26 I HA -0.261 3.913 4.170 0.006 0.000 0.242 26 I C 2.980 179.045 176.117 -0.086 0.000 1.091 26 I CA 1.065 62.269 61.300 -0.159 0.000 1.368 26 I CB -0.366 37.524 38.000 -0.183 0.000 1.058 26 I HN 0.356 nan 8.210 nan 0.000 0.410 27 A N 0.721 123.412 122.820 -0.215 0.000 1.933 27 A HA -0.156 4.168 4.320 0.006 0.000 0.218 27 A C 2.274 179.837 177.584 -0.034 0.000 1.175 27 A CA 1.454 53.386 52.037 -0.176 0.000 0.628 27 A CB -0.761 18.062 19.000 -0.294 0.000 0.814 27 A HN 0.395 nan 8.150 nan 0.000 0.444 28 L N -1.097 120.108 121.223 -0.029 0.000 2.156 28 L HA -0.077 4.267 4.340 0.006 0.000 0.208 28 L C 2.527 179.404 176.870 0.011 0.000 1.095 28 L CA 1.486 56.326 54.840 0.000 0.000 0.770 28 L CB -0.240 41.813 42.059 -0.011 0.000 0.914 28 L HN 0.367 nan 8.230 nan 0.000 0.439 29 K N -0.064 120.322 120.400 -0.023 0.000 2.288 29 K HA -0.150 4.174 4.320 0.006 0.000 0.201 29 K C 2.026 178.757 176.600 0.219 0.000 1.048 29 K CA 0.679 56.937 56.287 -0.048 0.000 0.956 29 K CB 0.176 32.429 32.500 -0.413 0.000 0.746 29 K HN 0.086 nan 8.250 nan 0.000 0.461 30 L N 1.175 122.575 121.223 0.294 0.000 2.109 30 L HA -0.044 4.300 4.340 0.006 0.000 0.207 30 L C 2.083 179.064 176.870 0.184 0.000 1.086 30 L CA 1.480 56.495 54.840 0.291 0.000 0.760 30 L CB -0.205 41.949 42.059 0.158 0.000 0.910 30 L HN 0.065 nan 8.230 nan 0.000 0.437 31 R N -1.006 119.570 120.500 0.127 0.000 2.093 31 R HA -0.079 4.264 4.340 0.006 0.000 0.224 31 R C 1.978 178.341 176.300 0.104 0.000 1.101 31 R CA 1.120 57.281 56.100 0.102 0.000 0.979 31 R CB 0.044 30.388 30.300 0.073 0.000 0.877 31 R HN 0.353 nan 8.270 nan 0.000 0.441 32 E N 0.235 120.493 120.200 0.097 0.000 2.122 32 E HA -0.072 4.282 4.350 0.006 0.000 0.190 32 E C 0.082 176.744 176.600 0.103 0.000 0.977 32 E CA 0.749 57.198 56.400 0.081 0.000 0.820 32 E CB 0.246 29.971 29.700 0.042 0.000 0.770 32 E HN 0.089 nan 8.360 nan 0.000 0.462 33 D N 0.907 121.403 120.400 0.159 0.000 3.060 33 D HA -0.027 4.617 4.640 0.006 0.000 0.245 33 D C 0.025 176.458 176.300 0.223 0.000 1.274 33 D CA 0.088 54.216 54.000 0.213 0.000 0.864 33 D CB 0.081 41.076 40.800 0.325 0.000 1.073 33 D HN 0.177 nan 8.370 nan 0.000 0.473 34 D N -0.601 119.874 120.400 0.125 0.000 2.378 34 D HA -0.140 4.504 4.640 0.006 0.000 0.227 34 D C 1.091 177.305 176.300 -0.143 0.000 1.012 34 D CA 0.532 54.577 54.000 0.076 0.000 0.905 34 D CB 0.044 40.922 40.800 0.130 0.000 0.895 34 D HN 0.332 nan 8.370 nan 0.000 0.532 35 E N -0.835 119.189 120.200 -0.292 0.000 2.216 35 E HA -0.112 4.241 4.350 0.006 0.000 0.192 35 E C 0.107 176.422 176.600 -0.474 0.000 0.988 35 E CA -0.090 55.848 56.400 -0.769 0.000 0.834 35 E CB -0.216 29.210 29.700 -0.458 0.000 0.772 35 E HN 0.318 nan 8.360 nan 0.000 0.479 36 Y N 2.396 122.503 120.300 -0.322 0.000 2.904 36 Y HA -0.190 4.363 4.550 0.005 0.000 0.336 36 Y C 0.346 176.081 175.900 -0.275 0.000 1.263 36 Y CA 0.541 58.438 58.100 -0.338 0.000 1.547 36 Y CB 0.148 38.202 38.460 -0.676 0.000 1.272 36 Y HN 0.030 nan 8.280 nan 0.000 0.596 37 D N 4.505 124.380 120.400 -0.876 0.000 2.697 37 D HA -0.327 4.316 4.640 0.006 0.000 0.238 37 D C -0.273 175.871 176.300 -0.261 0.000 1.152 37 D CA 1.691 55.270 54.000 -0.702 0.000 0.666 37 D CB -1.585 38.609 40.800 -1.009 0.000 1.037 37 D HN 0.895 nan 8.370 nan 0.000 0.423 38 N N -0.261 118.354 118.700 -0.142 0.000 2.725 38 N HA -0.302 4.442 4.740 0.006 0.000 0.251 38 N C -0.389 175.260 175.510 0.232 0.000 1.031 38 N CA 0.660 53.752 53.050 0.071 0.000 0.720 38 N CB -1.145 37.377 38.487 0.058 0.000 0.930 38 N HN 0.579 nan 8.380 nan 0.000 0.543 39 Y N -4.015 116.262 120.300 -0.040 0.000 4.366 39 Y HA -0.294 4.260 4.550 0.006 0.000 0.236 39 Y C 1.259 177.158 175.900 -0.001 0.000 1.142 39 Y CA 0.635 58.734 58.100 -0.002 0.000 2.024 39 Y CB -1.971 36.498 38.460 0.015 0.000 1.621 39 Y HN 0.435 nan 8.280 nan 0.000 0.694 40 I N -0.482 120.116 120.570 0.047 0.000 2.585 40 I HA 0.166 4.340 4.170 0.006 0.000 0.254 40 I C 1.729 177.877 176.117 0.051 0.000 1.129 40 I CA 1.181 62.505 61.300 0.041 0.000 1.455 40 I CB -0.155 37.840 38.000 -0.008 0.000 1.111 40 I HN 0.534 nan 8.210 nan 0.000 0.433 41 G N -0.128 108.688 108.800 0.027 0.000 2.685 41 G HA2 -0.290 3.674 3.960 0.006 0.000 0.387 41 G HA3 -0.290 3.674 3.960 0.006 0.000 0.387 41 G C -0.256 174.697 174.900 0.088 0.000 1.324 41 G CA -0.312 44.835 45.100 0.078 0.000 0.878 41 G HN 0.102 nan 8.290 nan 0.000 0.527 42 Y N 1.789 122.079 120.300 -0.017 0.000 2.529 42 Y HA 0.229 4.782 4.550 0.005 0.000 0.290 42 Y C 2.755 178.490 175.900 -0.276 0.000 1.177 42 Y CA 1.603 59.519 58.100 -0.307 0.000 1.305 42 Y CB -0.036 37.800 38.460 -1.041 0.000 1.047 42 Y HN 0.795 nan 8.280 nan 0.000 0.522 43 G N 1.422 110.213 108.800 -0.015 0.000 2.514 43 G HA2 -0.256 3.707 3.960 0.006 0.000 0.217 43 G HA3 -0.256 3.707 3.960 0.006 0.000 0.217 43 G C -0.512 174.402 174.900 0.024 0.000 1.198 43 G CA 0.946 46.040 45.100 -0.010 0.000 0.780 43 G HN 0.261 nan 8.290 nan 0.000 0.565 44 P HA -0.056 nan 4.420 nan 0.000 0.215 44 P C 2.106 179.472 177.300 0.110 0.000 1.153 44 P CA 0.747 63.907 63.100 0.100 0.000 0.853 44 P CB -0.097 31.680 31.700 0.127 0.000 0.788 45 V N -0.821 119.154 119.914 0.101 0.000 2.667 45 V HA -0.145 3.979 4.120 0.006 0.000 0.252 45 V C 1.988 178.100 176.094 0.031 0.000 1.065 45 V CA 1.401 63.749 62.300 0.080 0.000 1.083 45 V CB -0.921 30.972 31.823 0.116 0.000 0.692 45 V HN 0.038 nan 8.190 nan 0.000 0.468 46 L N -0.443 120.786 121.223 0.009 0.000 2.179 46 L HA -0.043 4.300 4.340 0.006 0.000 0.208 46 L C 2.555 179.484 176.870 0.099 0.000 1.096 46 L CA 1.582 56.428 54.840 0.009 0.000 0.779 46 L CB -0.416 41.614 42.059 -0.049 0.000 0.922 46 L HN 0.433 nan 8.230 nan 0.000 0.443 47 V N -1.118 118.877 119.914 0.135 0.000 2.719 47 V HA -0.157 3.967 4.120 0.006 0.000 0.252 47 V C 2.492 178.790 176.094 0.340 0.000 1.065 47 V CA 1.264 63.718 62.300 0.257 0.000 1.086 47 V CB -0.422 31.488 31.823 0.144 0.000 0.700 47 V HN 0.422 nan 8.190 nan 0.000 0.467 48 R N -0.554 120.087 120.500 0.236 0.000 2.115 48 R HA 0.038 4.382 4.340 0.006 0.000 0.226 48 R C 2.312 178.655 176.300 0.071 0.000 1.100 48 R CA 1.605 57.858 56.100 0.254 0.000 0.980 48 R CB -0.240 30.125 30.300 0.108 0.000 0.875 48 R HN 0.601 nan 8.270 nan 0.000 0.445 49 L N 0.293 121.506 121.223 -0.017 0.000 2.056 49 L HA -0.070 4.273 4.340 0.006 0.000 0.207 49 L C 2.352 179.188 176.870 -0.057 0.000 1.078 49 L CA 1.376 56.107 54.840 -0.183 0.000 0.749 49 L CB -0.413 41.520 42.059 -0.210 0.000 0.901 49 L HN 0.293 nan 8.230 nan 0.000 0.433 50 A N -0.202 122.705 122.820 0.145 0.000 1.933 50 A HA -0.273 4.051 4.320 0.006 0.000 0.218 50 A C 2.132 179.867 177.584 0.253 0.000 1.175 50 A CA 1.526 53.691 52.037 0.213 0.000 0.628 50 A CB -0.932 18.261 19.000 0.322 0.000 0.814 50 A HN 0.797 nan 8.150 nan 0.000 0.444 51 W N -0.298 121.123 121.300 0.202 0.000 2.443 51 W HA -0.113 4.552 4.660 0.008 0.000 0.296 51 W C 1.712 178.375 176.519 0.239 0.000 1.202 51 W CA 1.438 58.930 57.345 0.244 0.000 1.312 51 W CB -0.588 29.092 29.460 0.366 0.000 1.120 51 W HN 0.541 nan 8.180 nan 0.000 0.536 52 H N 1.221 120.035 119.070 -0.427 0.000 2.491 52 H HA -0.119 4.440 4.556 0.005 0.000 0.290 52 H C 2.178 177.305 175.328 -0.334 0.000 1.050 52 H CA 1.726 57.410 56.048 -0.606 0.000 1.309 52 H CB 0.157 29.636 29.762 -0.472 0.000 1.392 52 H HN 0.334 nan 8.280 nan 0.000 0.554 53 I N -2.105 118.406 120.570 -0.098 0.000 2.876 53 I HA -0.014 4.160 4.170 0.006 0.000 0.264 53 I C 1.998 178.137 176.117 0.038 0.000 1.204 53 I CA 0.868 62.156 61.300 -0.020 0.000 1.485 53 I CB 0.138 38.150 38.000 0.019 0.000 1.103 53 I HN -0.122 nan 8.210 nan 0.000 0.446 54 S N 1.184 116.904 115.700 0.033 0.000 2.470 54 S HA 0.187 4.661 4.470 0.006 0.000 0.222 54 S C 1.987 176.647 174.600 0.100 0.000 1.024 54 S CA 0.677 58.920 58.200 0.071 0.000 0.931 54 S CB -0.188 63.069 63.200 0.094 0.000 0.791 54 S HN 0.677 nan 8.310 nan 0.000 0.513 55 G N 1.846 110.611 108.800 -0.059 0.000 2.559 55 G HA2 -0.138 3.826 3.960 0.006 0.000 0.216 55 G HA3 -0.138 3.826 3.960 0.006 0.000 0.216 55 G C 1.358 176.252 174.900 -0.010 0.000 1.126 55 G CA 1.374 46.383 45.100 -0.151 0.000 0.778 55 G HN 0.608 nan 8.290 nan 0.000 0.543 56 T N -3.544 111.025 114.554 0.025 0.000 3.160 56 T HA -0.003 4.351 4.350 0.006 0.000 0.257 56 T C 0.858 175.672 174.700 0.190 0.000 1.147 56 T CA -0.543 61.610 62.100 0.088 0.000 1.064 56 T CB -0.056 68.867 68.868 0.091 0.000 0.949 56 T HN 0.220 nan 8.240 nan 0.000 0.526 57 W N 2.645 123.953 121.300 0.014 0.000 2.137 57 W HA 0.420 5.081 4.660 0.002 0.000 0.344 57 W C -0.464 176.053 176.519 -0.002 0.000 1.286 57 W CA -0.389 56.968 57.345 0.020 0.000 1.240 57 W CB 0.411 29.885 29.460 0.024 0.000 1.141 57 W HN 0.022 nan 8.180 nan 0.000 0.579 58 D N 4.503 124.638 120.400 -0.441 0.000 2.479 58 D HA 0.047 4.690 4.640 0.006 0.000 0.246 58 D C 0.836 176.498 176.300 -1.063 0.000 1.336 58 D CA -0.319 53.381 54.000 -0.501 0.000 0.967 58 D CB 1.293 41.986 40.800 -0.178 0.000 1.275 58 D HN 0.604 nan 8.370 nan 0.000 0.577 59 K N 2.935 122.483 120.400 -1.420 0.000 2.152 59 K HA -0.177 4.147 4.320 0.006 0.000 0.206 59 K C 1.169 177.334 176.600 -0.726 0.000 1.048 59 K CA 1.077 56.463 56.287 -1.502 0.000 0.933 59 K CB -0.179 31.596 32.500 -1.208 0.000 0.721 59 K HN 0.460 nan 8.250 nan 0.000 0.447 60 H N 1.756 120.567 119.070 -0.432 0.000 2.352 60 H HA -0.104 4.459 4.556 0.011 0.000 0.299 60 H C 0.979 176.193 175.328 -0.191 0.000 1.097 60 H CA 1.821 57.720 56.048 -0.248 0.000 1.311 60 H CB -0.045 29.598 29.762 -0.198 0.000 1.377 60 H HN 0.671 nan 8.280 nan 0.000 0.504 61 D N -1.650 118.709 120.400 -0.069 0.000 2.500 61 D HA -0.036 4.608 4.640 0.006 0.000 0.217 61 D C 0.509 176.771 176.300 -0.063 0.000 1.159 61 D CA -0.217 53.747 54.000 -0.059 0.000 0.828 61 D CB -0.410 40.368 40.800 -0.036 0.000 1.039 61 D HN 0.134 nan 8.370 nan 0.000 0.512 62 N N 0.570 119.202 118.700 -0.114 0.000 2.741 62 N HA -0.158 4.585 4.740 0.006 0.000 0.251 62 N C -0.697 174.951 175.510 0.231 0.000 1.112 62 N CA 1.197 54.302 53.050 0.092 0.000 0.750 62 N CB -1.257 37.306 38.487 0.127 0.000 1.119 62 N HN 0.589 nan 8.380 nan 0.000 0.561 63 T N -1.982 112.647 114.554 0.124 0.000 2.913 63 T HA 0.632 4.986 4.350 0.006 0.000 0.287 63 T C 1.073 175.944 174.700 0.286 0.000 1.008 63 T CA 0.462 62.681 62.100 0.199 0.000 1.067 63 T CB 2.086 71.015 68.868 0.103 0.000 0.996 63 T HN 0.715 nan 8.240 nan 0.000 0.513 64 G N 0.668 109.641 108.800 0.287 0.000 2.584 64 G HA2 0.369 4.332 3.960 0.006 0.000 0.229 64 G HA3 0.369 4.332 3.960 0.006 0.000 0.229 64 G C 0.326 175.412 174.900 0.309 0.000 1.320 64 G CA 0.043 45.307 45.100 0.273 0.000 0.891 64 G HN 2.750 nan 8.290 nan 0.000 0.573 65 G N -2.597 106.353 108.800 0.250 0.000 0.000 65 G HA2 0.296 4.260 3.960 0.006 0.000 0.000 65 G HA3 0.296 4.260 3.960 0.006 0.000 0.000 65 G C 1.374 176.329 174.900 0.093 0.000 0.000 65 G CA 1.393 46.570 45.100 0.128 0.000 0.000 65 G HN 2.507 nan 8.290 nan 0.000 0.000 66 S N -1.090 114.632 115.700 0.037 0.000 2.368 66 S HA -0.170 4.303 4.470 0.006 0.000 0.225 66 S C 1.974 176.626 174.600 0.086 0.000 1.030 66 S CA 2.196 60.442 58.200 0.077 0.000 0.999 66 S CB -0.600 62.625 63.200 0.042 0.000 0.844 66 S HN 1.560 nan 8.310 nan 0.000 0.459 67 Y N 3.025 123.260 120.300 -0.108 0.000 1.980 67 Y HA -0.298 4.255 4.550 0.004 0.000 0.249 67 Y C 2.604 178.447 175.900 -0.095 0.000 1.215 67 Y CA 1.903 59.903 58.100 -0.167 0.000 1.075 67 Y CB -1.224 37.003 38.460 -0.389 0.000 0.894 67 Y HN 0.336 nan 8.280 nan 0.000 0.503 68 G N -1.578 107.251 108.800 0.049 0.000 2.498 68 G HA2 0.018 3.982 3.960 0.006 0.000 0.219 68 G HA3 0.018 3.982 3.960 0.006 0.000 0.219 68 G C 1.451 176.404 174.900 0.089 0.000 1.119 68 G CA 0.754 45.892 45.100 0.064 0.000 0.766 68 G HN 1.228 nan 8.290 nan 0.000 0.552 69 G N -0.137 108.737 108.800 0.122 0.000 2.212 69 G HA2 -0.341 3.623 3.960 0.006 0.000 0.267 69 G HA3 -0.341 3.623 3.960 0.006 0.000 0.267 69 G C 1.202 176.261 174.900 0.265 0.000 1.002 69 G CA 1.594 46.823 45.100 0.215 0.000 0.729 69 G HN 1.286 nan 8.290 nan 0.000 0.517 70 T N -2.948 111.767 114.554 0.270 0.000 3.219 70 T HA -0.035 4.319 4.350 0.006 0.000 0.264 70 T C 1.619 176.486 174.700 0.278 0.000 1.178 70 T CA 1.275 63.569 62.100 0.322 0.000 1.057 70 T CB -0.186 68.945 68.868 0.438 0.000 0.919 70 T HN 0.665 nan 8.240 nan 0.000 0.545 71 Y N 2.882 123.274 120.300 0.154 0.000 2.439 71 Y HA 0.031 4.586 4.550 0.008 0.000 0.292 71 Y C 2.416 178.356 175.900 0.066 0.000 1.130 71 Y CA 0.627 58.768 58.100 0.069 0.000 1.254 71 Y CB -0.186 38.195 38.460 -0.132 0.000 1.000 71 Y HN 0.298 nan 8.280 nan 0.000 0.554 72 R N -0.823 119.624 120.500 -0.088 0.000 2.237 72 R HA -0.079 4.265 4.340 0.006 0.000 0.219 72 R C -0.473 175.559 176.300 -0.447 0.000 1.080 72 R CA 0.419 56.361 56.100 -0.263 0.000 0.995 72 R CB -0.888 29.323 30.300 -0.150 0.000 0.875 72 R HN 0.177 nan 8.270 nan 0.000 0.462 73 F N 3.018 122.915 119.950 -0.088 0.000 2.396 73 F HA 0.215 4.746 4.527 0.006 0.000 0.343 73 F C 1.531 177.248 175.800 -0.139 0.000 1.104 73 F CA -1.496 56.445 58.000 -0.099 0.000 1.161 73 F CB 1.603 40.593 39.000 -0.016 0.000 1.146 73 F HN -0.070 nan 8.300 nan 0.000 0.522 74 K N 1.560 121.980 120.400 0.034 0.000 2.218 74 K HA -0.260 4.064 4.320 0.006 0.000 0.205 74 K C 1.661 178.305 176.600 0.073 0.000 1.046 74 K CA 1.916 58.196 56.287 -0.012 0.000 0.933 74 K CB -0.122 32.343 32.500 -0.058 0.000 0.728 74 K HN 0.630 nan 8.250 nan 0.000 0.454 75 K N 1.271 121.724 120.400 0.088 0.000 2.026 75 K HA -0.185 4.138 4.320 0.006 0.000 0.208 75 K C 2.169 178.823 176.600 0.090 0.000 1.048 75 K CA 1.783 58.116 56.287 0.077 0.000 0.929 75 K CB 0.024 32.561 32.500 0.062 0.000 0.713 75 K HN 0.355 nan 8.250 nan 0.000 0.439 76 E N -0.733 119.536 120.200 0.115 0.000 2.122 76 E HA -0.121 4.233 4.350 0.006 0.000 0.190 76 E C 1.796 178.436 176.600 0.067 0.000 0.977 76 E CA 0.381 56.852 56.400 0.119 0.000 0.820 76 E CB -0.067 29.739 29.700 0.177 0.000 0.770 76 E HN 0.324 nan 8.360 nan 0.000 0.462 77 F N 2.022 121.808 119.950 -0.274 0.000 2.126 77 F HA -0.141 4.390 4.527 0.006 0.000 0.299 77 F C 1.587 177.264 175.800 -0.204 0.000 1.096 77 F CA 1.340 59.022 58.000 -0.530 0.000 1.255 77 F CB 0.102 38.717 39.000 -0.642 0.000 0.997 77 F HN -0.009 nan 8.300 nan 0.000 0.479 78 N N 0.707 119.466 118.700 0.100 0.000 2.313 78 N HA -0.059 4.685 4.740 0.006 0.000 0.207 78 N C -0.430 175.098 175.510 0.031 0.000 1.141 78 N CA 0.171 53.257 53.050 0.060 0.000 0.830 78 N CB -0.550 38.000 38.487 0.105 0.000 1.008 78 N HN 0.283 nan 8.380 nan 0.000 0.481 79 D N 1.663 122.083 120.400 0.033 0.000 2.434 79 D HA 0.047 4.691 4.640 0.006 0.000 0.252 79 D C -1.456 174.866 176.300 0.036 0.000 1.185 79 D CA -1.736 52.291 54.000 0.045 0.000 0.886 79 D CB 1.481 42.319 40.800 0.063 0.000 1.148 79 D HN 0.006 nan 8.370 nan 0.000 0.483 80 P HA -0.156 nan 4.420 nan 0.000 0.217 80 P C 0.990 178.324 177.300 0.056 0.000 1.148 80 P CA 1.334 64.457 63.100 0.038 0.000 0.828 80 P CB 0.130 31.853 31.700 0.037 0.000 0.783 81 S N -3.001 112.740 115.700 0.069 0.000 2.593 81 S HA 0.086 4.559 4.470 0.006 0.000 0.217 81 S C 1.283 175.993 174.600 0.184 0.000 0.966 81 S CA 0.163 58.430 58.200 0.112 0.000 0.914 81 S CB -0.742 62.499 63.200 0.069 0.000 0.776 81 S HN 0.019 nan 8.310 nan 0.000 0.523 82 N N 1.994 120.768 118.700 0.122 0.000 2.238 82 N HA 0.413 5.157 4.740 0.006 0.000 0.222 82 N C -0.140 175.362 175.510 -0.013 0.000 1.133 82 N CA 0.065 53.176 53.050 0.102 0.000 0.854 82 N CB 0.737 39.305 38.487 0.134 0.000 1.041 82 N HN 0.544 nan 8.380 nan 0.000 0.510 83 A N -0.391 122.431 122.820 0.004 0.000 2.492 83 A HA 0.514 4.838 4.320 0.006 0.000 0.254 83 A C 1.423 178.985 177.584 -0.036 0.000 1.091 83 A CA 0.640 52.663 52.037 -0.024 0.000 0.768 83 A CB -0.200 18.806 19.000 0.011 0.000 1.028 83 A HN 0.408 nan 8.150 nan 0.000 0.498 84 G N 1.245 110.009 108.800 -0.061 0.000 2.232 84 G HA2 -0.225 3.739 3.960 0.006 0.000 0.226 84 G HA3 -0.225 3.739 3.960 0.006 0.000 0.226 84 G C 0.756 175.625 174.900 -0.052 0.000 0.996 84 G CA 0.287 45.350 45.100 -0.061 0.000 0.626 84 G HN 0.715 nan 8.290 nan 0.000 0.509 85 L N 0.470 121.638 121.223 -0.092 0.000 2.478 85 L HA 0.060 4.404 4.340 0.006 0.000 0.223 85 L C 2.801 179.665 176.870 -0.011 0.000 1.140 85 L CA 1.317 56.097 54.840 -0.100 0.000 0.842 85 L CB -0.228 41.705 42.059 -0.209 0.000 0.953 85 L HN 0.310 nan 8.230 nan 0.000 0.452 86 Q N 0.085 119.846 119.800 -0.064 0.000 2.170 86 Q HA -0.187 4.157 4.340 0.006 0.000 0.203 86 Q C 1.774 177.928 176.000 0.257 0.000 0.976 86 Q CA 1.588 57.414 55.803 0.038 0.000 0.858 86 Q CB -0.263 28.456 28.738 -0.032 0.000 0.907 86 Q HN 0.543 nan 8.270 nan 0.000 0.433 87 N N -0.544 118.254 118.700 0.163 0.000 2.223 87 N HA -0.119 4.625 4.740 0.006 0.000 0.185 87 N C 1.706 177.332 175.510 0.193 0.000 1.016 87 N CA 0.870 54.029 53.050 0.182 0.000 0.863 87 N CB -0.156 38.413 38.487 0.137 0.000 0.983 87 N HN 0.347 nan 8.380 nan 0.000 0.429 88 G N 0.264 109.154 108.800 0.150 0.000 2.403 88 G HA2 -0.222 3.742 3.960 0.006 0.000 0.216 88 G HA3 -0.222 3.742 3.960 0.006 0.000 0.216 88 G C 1.235 176.249 174.900 0.190 0.000 1.154 88 G CA 0.050 45.212 45.100 0.104 0.000 0.784 88 G HN 0.325 nan 8.290 nan 0.000 0.538 89 F N 1.392 121.415 119.950 0.122 0.000 2.186 89 F HA 0.136 4.666 4.527 0.005 0.000 0.299 89 F C 2.489 178.416 175.800 0.212 0.000 1.090 89 F CA 1.478 59.625 58.000 0.245 0.000 1.307 89 F CB 0.060 39.318 39.000 0.430 0.000 1.019 89 F HN 0.023 nan 8.300 nan 0.000 0.489 90 K N -0.299 120.179 120.400 0.130 0.000 2.097 90 K HA -0.147 4.176 4.320 0.006 0.000 0.205 90 K C 1.939 178.458 176.600 -0.135 0.000 1.050 90 K CA 1.667 57.931 56.287 -0.040 0.000 0.938 90 K CB -0.583 31.986 32.500 0.115 0.000 0.718 90 K HN 0.396 nan 8.250 nan 0.000 0.442 91 F N 0.795 120.551 119.950 -0.323 0.000 2.186 91 F HA -0.102 4.429 4.527 0.006 0.000 0.299 91 F C 1.303 176.911 175.800 -0.319 0.000 1.090 91 F CA 1.269 58.976 58.000 -0.490 0.000 1.307 91 F CB 0.152 38.679 39.000 -0.789 0.000 1.019 91 F HN -0.089 nan 8.300 nan 0.000 0.489 92 L N 0.220 121.402 121.223 -0.068 0.000 2.446 92 L HA -0.041 4.303 4.340 0.006 0.000 0.219 92 L C 2.219 178.965 176.870 -0.206 0.000 1.116 92 L CA 0.881 55.653 54.840 -0.115 0.000 0.844 92 L CB -0.778 41.327 42.059 0.077 0.000 0.970 92 L HN 0.258 nan 8.230 nan 0.000 0.457 93 E N 0.613 120.635 120.200 -0.296 0.000 2.153 93 E HA -0.171 4.183 4.350 0.006 0.000 0.194 93 E C -0.851 175.644 176.600 -0.175 0.000 0.988 93 E CA 0.610 56.853 56.400 -0.261 0.000 0.811 93 E CB -1.209 28.250 29.700 -0.401 0.000 0.746 93 E HN 0.349 nan 8.360 nan 0.000 0.466 94 P HA -0.043 nan 4.420 nan 0.000 0.219 94 P C 1.247 178.447 177.300 -0.166 0.000 1.150 94 P CA 0.887 63.873 63.100 -0.190 0.000 0.814 94 P CB 0.056 31.617 31.700 -0.232 0.000 0.787 95 I N -1.699 118.769 120.570 -0.171 0.000 2.546 95 I HA -0.218 3.956 4.170 0.006 0.000 0.255 95 I C 2.267 178.405 176.117 0.035 0.000 1.163 95 I CA 1.394 62.648 61.300 -0.076 0.000 1.457 95 I CB -0.783 37.136 38.000 -0.135 0.000 1.092 95 I HN 0.173 nan 8.210 nan 0.000 0.434 96 H N 0.838 119.816 119.070 -0.153 0.000 2.470 96 H HA -0.101 4.459 4.556 0.007 0.000 0.289 96 H C 1.969 177.199 175.328 -0.164 0.000 1.033 96 H CA 0.739 56.689 56.048 -0.163 0.000 1.331 96 H CB 0.497 30.152 29.762 -0.178 0.000 1.414 96 H HN 0.049 nan 8.280 nan 0.000 0.545 97 K N 0.651 120.984 120.400 -0.111 0.000 2.155 97 K HA -0.089 4.234 4.320 0.006 0.000 0.203 97 K C 1.999 178.470 176.600 -0.215 0.000 1.052 97 K CA 0.804 56.987 56.287 -0.173 0.000 0.948 97 K CB 0.156 32.568 32.500 -0.146 0.000 0.728 97 K HN 0.311 nan 8.250 nan 0.000 0.448 98 E N -1.089 118.957 120.200 -0.258 0.000 2.107 98 E HA -0.049 4.304 4.350 0.006 0.000 0.191 98 E C -0.510 175.631 176.600 -0.764 0.000 0.982 98 E CA 0.734 56.837 56.400 -0.495 0.000 0.809 98 E CB 0.253 29.643 29.700 -0.516 0.000 0.756 98 E HN 0.129 nan 8.360 nan 0.000 0.459 99 F N 0.237 120.030 119.950 -0.261 0.000 2.531 99 F HA 0.274 4.807 4.527 0.009 0.000 0.333 99 F C -1.937 173.498 175.800 -0.608 0.000 1.292 99 F CA -1.898 55.778 58.000 -0.541 0.000 1.184 99 F CB 1.689 40.195 39.000 -0.823 0.000 1.426 99 F HN -0.027 nan 8.300 nan 0.000 0.559 100 P HA -0.114 nan 4.420 nan 0.000 0.239 100 P C 1.222 178.454 177.300 -0.113 0.000 1.184 100 P CA 0.950 63.885 63.100 -0.276 0.000 0.760 100 P CB -0.049 31.543 31.700 -0.179 0.000 0.884 101 W N -0.438 120.877 121.300 0.025 0.000 2.453 101 W HA 0.178 4.841 4.660 0.004 0.000 0.289 101 W C 0.917 177.497 176.519 0.101 0.000 1.215 101 W CA -0.426 56.947 57.345 0.045 0.000 1.297 101 W CB -1.425 28.056 29.460 0.034 0.000 1.113 101 W HN -0.199 nan 8.180 nan 0.000 0.551 102 I N 4.058 124.545 120.570 -0.138 0.000 2.648 102 I HA -0.045 4.129 4.170 0.006 0.000 0.284 102 I C 1.052 177.244 176.117 0.126 0.000 1.153 102 I CA 0.174 61.464 61.300 -0.017 0.000 1.426 102 I CB 0.941 38.690 38.000 -0.418 0.000 1.381 102 I HN -0.106 nan 8.210 nan 0.000 0.571 103 S N 4.363 120.145 115.700 0.137 0.000 2.603 103 S HA 0.154 4.628 4.470 0.006 0.000 0.268 103 S C 1.039 175.566 174.600 -0.122 0.000 1.317 103 S CA -0.560 57.668 58.200 0.046 0.000 1.012 103 S CB 1.580 64.782 63.200 0.004 0.000 0.926 103 S HN 0.716 nan 8.310 nan 0.000 0.539 104 S N 1.882 117.457 115.700 -0.207 0.000 2.368 104 S HA -0.030 4.443 4.470 0.006 0.000 0.225 104 S C 2.152 176.315 174.600 -0.730 0.000 1.030 104 S CA 1.252 59.091 58.200 -0.601 0.000 0.999 104 S CB -1.150 61.851 63.200 -0.330 0.000 0.844 104 S HN 0.956 nan 8.310 nan 0.000 0.459 105 G N 1.550 110.199 108.800 -0.252 0.000 2.422 105 G HA2 -0.219 3.745 3.960 0.006 0.000 0.218 105 G HA3 -0.219 3.745 3.960 0.006 0.000 0.218 105 G C 1.036 175.939 174.900 0.005 0.000 1.146 105 G CA 0.989 46.058 45.100 -0.051 0.000 0.769 105 G HN 0.372 nan 8.290 nan 0.000 0.547 106 D N -0.326 120.083 120.400 0.016 0.000 2.178 106 D HA -0.047 4.597 4.640 0.006 0.000 0.202 106 D C 2.329 178.758 176.300 0.214 0.000 0.974 106 D CA 0.316 54.484 54.000 0.280 0.000 0.841 106 D CB -0.070 40.931 40.800 0.336 0.000 0.953 106 D HN 0.261 nan 8.370 nan 0.000 0.478 107 L N -0.441 120.692 121.223 -0.150 0.000 2.095 107 L HA -0.039 4.305 4.340 0.006 0.000 0.204 107 L C 1.741 178.532 176.870 -0.132 0.000 1.080 107 L CA 1.360 56.027 54.840 -0.288 0.000 0.759 107 L CB -0.467 41.227 42.059 -0.609 0.000 0.914 107 L HN -0.126 nan 8.230 nan 0.000 0.439 108 F N -0.074 119.873 119.950 -0.004 0.000 2.186 108 F HA -0.129 4.400 4.527 0.004 0.000 0.299 108 F C 2.860 178.691 175.800 0.050 0.000 1.090 108 F CA 1.092 59.102 58.000 0.016 0.000 1.307 108 F CB -1.708 37.306 39.000 0.025 0.000 1.019 108 F HN 0.317 nan 8.300 nan 0.000 0.489 109 S N 0.022 115.895 115.700 0.288 0.000 2.387 109 S HA -0.104 4.370 4.470 0.006 0.000 0.226 109 S C 1.971 176.705 174.600 0.223 0.000 1.026 109 S CA 0.737 59.113 58.200 0.292 0.000 0.972 109 S CB -0.949 62.488 63.200 0.394 0.000 0.814 109 S HN 0.254 nan 8.310 nan 0.000 0.477 110 L N 2.898 124.135 121.223 0.023 0.000 2.093 110 L HA 0.244 4.588 4.340 0.006 0.000 0.208 110 L C 2.376 179.103 176.870 -0.239 0.000 1.085 110 L CA 1.763 56.305 54.840 -0.496 0.000 0.755 110 L CB -1.483 40.093 42.059 -0.805 0.000 0.904 110 L HN 0.391 nan 8.230 nan 0.000 0.435 111 G N -1.053 107.698 108.800 -0.083 0.000 2.422 111 G HA2 -0.211 3.753 3.960 0.006 0.000 0.218 111 G HA3 -0.211 3.753 3.960 0.006 0.000 0.218 111 G C 1.487 176.406 174.900 0.032 0.000 1.146 111 G CA 0.599 45.687 45.100 -0.021 0.000 0.769 111 G HN 0.578 nan 8.290 nan 0.000 0.547 112 G N 0.207 109.089 108.800 0.135 0.000 2.394 112 G HA2 -0.062 3.902 3.960 0.006 0.000 0.215 112 G HA3 -0.062 3.902 3.960 0.006 0.000 0.215 112 G C 1.749 176.829 174.900 0.300 0.000 1.165 112 G CA 1.039 46.305 45.100 0.277 0.000 0.784 112 G HN 0.299 nan 8.290 nan 0.000 0.535 113 V N 1.193 121.270 119.914 0.272 0.000 2.343 113 V HA -0.175 3.949 4.120 0.006 0.000 0.247 113 V C 3.174 179.336 176.094 0.114 0.000 1.051 113 V CA 2.357 64.812 62.300 0.259 0.000 1.036 113 V CB -0.889 31.075 31.823 0.235 0.000 0.654 113 V HN 0.381 nan 8.190 nan 0.000 0.451 114 T N 0.455 114.980 114.554 -0.048 0.000 2.746 114 T HA -0.167 4.186 4.350 0.006 0.000 0.267 114 T C 2.070 176.645 174.700 -0.209 0.000 1.039 114 T CA 1.609 63.518 62.100 -0.318 0.000 1.142 114 T CB -0.453 68.037 68.868 -0.629 0.000 0.866 114 T HN 0.567 nan 8.240 nan 0.000 0.444 115 A N 1.070 123.824 122.820 -0.111 0.000 1.877 115 A HA -0.061 4.263 4.320 0.006 0.000 0.216 115 A C 2.612 180.146 177.584 -0.083 0.000 1.186 115 A CA 1.512 53.503 52.037 -0.076 0.000 0.620 115 A CB -1.081 17.899 19.000 -0.033 0.000 0.822 115 A HN 0.348 nan 8.150 nan 0.000 0.443 116 V N 0.004 119.844 119.914 -0.123 0.000 2.295 116 V HA -0.325 3.799 4.120 0.006 0.000 0.246 116 V C 2.669 178.611 176.094 -0.253 0.000 1.049 116 V CA 2.277 64.396 62.300 -0.302 0.000 1.024 116 V CB -1.003 30.545 31.823 -0.459 0.000 0.648 116 V HN 0.632 nan 8.190 nan 0.000 0.447 117 Q N -0.656 119.083 119.800 -0.102 0.000 2.084 117 Q HA -0.215 4.129 4.340 0.006 0.000 0.202 117 Q C 2.364 178.382 176.000 0.028 0.000 0.978 117 Q CA 1.404 57.205 55.803 -0.002 0.000 0.844 117 Q CB -0.190 28.664 28.738 0.194 0.000 0.898 117 Q HN 0.588 nan 8.270 nan 0.000 0.426 118 E N 0.348 120.554 120.200 0.011 0.000 2.150 118 E HA -0.080 4.274 4.350 0.006 0.000 0.193 118 E C 1.354 177.973 176.600 0.031 0.000 0.985 118 E CA 0.877 57.290 56.400 0.021 0.000 0.814 118 E CB 0.004 29.685 29.700 -0.031 0.000 0.752 118 E HN 0.426 nan 8.360 nan 0.000 0.466 119 M N 0.371 119.977 119.600 0.011 0.000 2.686 119 M HA 0.019 4.503 4.480 0.006 0.000 0.216 119 M C -0.257 176.092 176.300 0.081 0.000 1.221 119 M CA 0.306 55.637 55.300 0.051 0.000 0.992 119 M CB -0.050 32.586 32.600 0.060 0.000 1.739 119 M HN -0.024 nan 8.290 nan 0.000 0.461 120 Q N -1.145 118.693 119.800 0.063 0.000 2.481 120 Q HA -0.151 4.192 4.340 0.006 0.000 0.258 120 Q C 0.504 176.546 176.000 0.071 0.000 0.961 120 Q CA 0.360 56.223 55.803 0.100 0.000 1.121 120 Q CB -2.035 26.796 28.738 0.156 0.000 1.503 120 Q HN 0.779 nan 8.270 nan 0.000 0.544 121 G N 1.015 109.716 108.800 -0.165 0.000 2.563 121 G HA2 0.501 4.465 3.960 0.006 0.000 0.283 121 G HA3 0.501 4.465 3.960 0.006 0.000 0.283 121 G C -2.149 172.393 174.900 -0.596 0.000 1.309 121 G CA -0.747 43.962 45.100 -0.651 0.000 1.022 121 G HN 0.062 nan 8.290 nan 0.000 0.501 122 P HA 0.194 nan 4.420 nan 0.000 0.274 122 P C -0.710 176.468 177.300 -0.203 0.000 1.237 122 P CA -0.374 62.492 63.100 -0.390 0.000 0.793 122 P CB 0.935 32.394 31.700 -0.402 0.000 0.977 123 K N 2.140 122.503 120.400 -0.062 0.000 2.379 123 K HA 0.303 4.627 4.320 0.006 0.000 0.284 123 K C 0.173 176.776 176.600 0.006 0.000 1.044 123 K CA -0.134 56.153 56.287 -0.001 0.000 0.974 123 K CB 0.175 32.688 32.500 0.021 0.000 0.962 123 K HN 0.477 nan 8.250 nan 0.000 0.474 124 I N 5.723 126.330 120.570 0.062 0.000 2.354 124 I HA 0.183 4.357 4.170 0.006 0.000 0.286 124 I C -2.198 173.996 176.117 0.128 0.000 1.007 124 I CA -2.493 58.865 61.300 0.098 0.000 1.167 124 I CB 1.473 39.584 38.000 0.185 0.000 1.320 124 I HN 0.174 nan 8.210 nan 0.000 0.458 125 P HA -0.042 nan 4.420 nan 0.000 0.264 125 P C -1.232 176.106 177.300 0.063 0.000 1.193 125 P CA 0.175 63.271 63.100 -0.007 0.000 0.763 125 P CB 0.334 31.978 31.700 -0.093 0.000 0.810 126 W N 4.912 126.126 121.300 -0.143 0.000 2.844 126 W HA 0.586 5.249 4.660 0.004 0.000 0.340 126 W C -0.728 175.625 176.519 -0.275 0.000 1.093 126 W CA -0.725 56.565 57.345 -0.091 0.000 1.212 126 W CB 1.674 31.253 29.460 0.198 0.000 1.422 126 W HN 0.166 nan 8.180 nan 0.000 0.515 127 R N 3.443 123.238 120.500 -1.176 0.000 2.750 127 R HA 0.636 4.980 4.340 0.006 0.000 0.281 127 R C -0.433 174.879 176.300 -1.647 0.000 0.972 127 R CA -0.556 54.788 56.100 -1.260 0.000 0.912 127 R CB 1.388 31.029 30.300 -1.098 0.000 1.187 127 R HN 0.722 nan 8.270 nan 0.000 0.464 128 C N -0.204 118.434 119.300 -1.105 0.000 2.354 128 C HA 0.954 5.418 4.460 0.006 0.000 0.381 128 C C 1.180 176.033 174.990 -0.229 0.000 1.240 128 C CA 0.465 59.035 59.018 -0.748 0.000 2.089 128 C CB 0.776 28.187 27.740 -0.549 0.000 2.234 128 C HN 1.006 nan 8.230 nan 0.000 0.544 129 G N 0.432 109.209 108.800 -0.038 0.000 2.318 129 G HA2 -0.084 3.880 3.960 0.006 0.000 0.172 129 G HA3 -0.084 3.880 3.960 0.006 0.000 0.172 129 G C 0.003 174.903 174.900 -0.001 0.000 1.002 129 G CA -0.427 44.715 45.100 0.070 0.000 0.697 129 G HN 0.926 nan 8.290 nan 0.000 0.483 130 R N 0.422 120.866 120.500 -0.094 0.000 2.489 130 R HA 0.483 4.827 4.340 0.006 0.000 0.287 130 R C -0.218 175.825 176.300 -0.429 0.000 1.053 130 R CA 0.060 55.949 56.100 -0.351 0.000 1.036 130 R CB 1.408 31.580 30.300 -0.214 0.000 0.966 130 R HN 0.077 nan 8.270 nan 0.000 0.432 131 V N 3.011 122.389 119.914 -0.894 0.000 2.555 131 V HA 0.099 4.223 4.120 0.006 0.000 0.302 131 V C -0.340 175.511 176.094 -0.406 0.000 1.038 131 V CA -0.918 61.101 62.300 -0.468 0.000 0.887 131 V CB 1.999 33.671 31.823 -0.251 0.000 0.991 131 V HN 0.656 nan 8.190 nan 0.000 0.434 132 D N 2.973 123.290 120.400 -0.138 0.000 2.417 132 D HA 0.375 5.019 4.640 0.006 0.000 0.250 132 D C 0.445 176.785 176.300 0.066 0.000 1.166 132 D CA 0.449 54.435 54.000 -0.023 0.000 0.881 132 D CB 1.072 41.888 40.800 0.026 0.000 1.164 132 D HN 0.797 nan 8.370 nan 0.000 0.467 133 T N -0.186 114.457 114.554 0.149 0.000 2.940 133 T HA 0.674 5.028 4.350 0.006 0.000 0.288 133 T C -2.493 172.379 174.700 0.287 0.000 1.033 133 T CA -2.169 60.059 62.100 0.213 0.000 1.033 133 T CB 1.702 70.715 68.868 0.243 0.000 1.079 133 T HN -0.065 nan 8.240 nan 0.000 0.496 134 P HA 0.129 nan 4.420 nan 0.000 0.272 134 P C 0.735 177.919 177.300 -0.193 0.000 1.243 134 P CA -0.235 62.907 63.100 0.071 0.000 0.803 134 P CB 0.385 32.097 31.700 0.021 0.000 0.974 135 E N 0.180 120.009 120.200 -0.619 0.000 2.268 135 E HA -0.204 4.150 4.350 0.006 0.000 0.195 135 E C 0.707 177.039 176.600 -0.446 0.000 0.995 135 E CA 1.346 57.092 56.400 -1.091 0.000 0.836 135 E CB -0.269 28.855 29.700 -0.958 0.000 0.763 135 E HN 0.479 nan 8.360 nan 0.000 0.491 136 D N -1.543 118.724 120.400 -0.221 0.000 2.347 136 D HA -0.089 4.554 4.640 0.006 0.000 0.213 136 D C 1.426 177.710 176.300 -0.027 0.000 0.985 136 D CA 0.665 54.606 54.000 -0.099 0.000 0.879 136 D CB 0.022 40.787 40.800 -0.058 0.000 0.919 136 D HN -0.051 nan 8.370 nan 0.000 0.526 137 T N -0.472 114.087 114.554 0.008 0.000 3.163 137 T HA 0.073 4.427 4.350 0.006 0.000 0.252 137 T C 0.138 174.911 174.700 0.121 0.000 1.056 137 T CA -0.284 61.871 62.100 0.091 0.000 0.947 137 T CB -0.529 68.431 68.868 0.153 0.000 1.016 137 T HN 0.026 nan 8.240 nan 0.000 0.554 138 T N 5.028 119.630 114.554 0.081 0.000 2.799 138 T HA 0.310 4.663 4.350 0.006 0.000 0.296 138 T C -2.523 172.242 174.700 0.108 0.000 0.947 138 T CA -0.832 61.351 62.100 0.138 0.000 1.141 138 T CB 1.097 70.032 68.868 0.112 0.000 0.891 138 T HN 0.243 nan 8.240 nan 0.000 0.533 139 P HA 0.216 nan 4.420 nan 0.000 0.271 139 P C -0.223 177.126 177.300 0.081 0.000 1.216 139 P CA -0.561 62.599 63.100 0.101 0.000 0.776 139 P CB 0.485 32.254 31.700 0.115 0.000 0.881 140 D N 1.269 121.705 120.400 0.061 0.000 2.399 140 D HA 0.044 4.688 4.640 0.006 0.000 0.241 140 D C 0.333 176.665 176.300 0.052 0.000 1.133 140 D CA 0.325 54.355 54.000 0.050 0.000 0.890 140 D CB 0.068 40.891 40.800 0.038 0.000 1.201 140 D HN 0.323 nan 8.370 nan 0.000 0.432 141 N N 0.060 118.789 118.700 0.048 0.000 2.441 141 N HA 0.297 5.041 4.740 0.006 0.000 0.251 141 N C 1.021 176.557 175.510 0.044 0.000 1.242 141 N CA 0.256 53.333 53.050 0.046 0.000 0.898 141 N CB 0.713 39.226 38.487 0.043 0.000 1.100 141 N HN 0.567 nan 8.380 nan 0.000 0.443 142 G N 0.694 109.518 108.800 0.041 0.000 2.184 142 G HA2 -0.236 3.727 3.960 0.006 0.000 0.206 142 G HA3 -0.236 3.727 3.960 0.006 0.000 0.206 142 G C 0.801 175.745 174.900 0.072 0.000 0.995 142 G CA -0.402 44.729 45.100 0.052 0.000 0.651 142 G HN 0.582 nan 8.290 nan 0.000 0.511 143 R N -0.475 120.064 120.500 0.064 0.000 2.299 143 R HA 0.311 4.655 4.340 0.006 0.000 0.197 143 R C 0.970 177.362 176.300 0.153 0.000 0.971 143 R CA 0.180 56.346 56.100 0.110 0.000 1.030 143 R CB 0.118 30.466 30.300 0.080 0.000 0.932 143 R HN 0.389 nan 8.270 nan 0.000 0.477 144 L N 2.395 123.609 121.223 -0.014 0.000 2.379 144 L HA 0.330 4.674 4.340 0.006 0.000 0.269 144 L C -1.866 174.841 176.870 -0.272 0.000 1.084 144 L CA -2.220 52.491 54.840 -0.215 0.000 0.802 144 L CB 0.892 42.703 42.059 -0.414 0.000 1.175 144 L HN -0.121 nan 8.230 nan 0.000 0.448 145 P HA 0.079 nan 4.420 nan 0.000 0.274 145 P C -1.403 175.857 177.300 -0.066 0.000 1.231 145 P CA -0.333 62.486 63.100 -0.468 0.000 0.790 145 P CB 1.095 32.331 31.700 -0.772 0.000 0.951 146 D N 0.401 120.812 120.400 0.019 0.000 2.175 146 D HA 0.391 5.035 4.640 0.006 0.000 0.248 146 D C 0.906 177.200 176.300 -0.010 0.000 1.047 146 D CA -0.744 53.245 54.000 -0.019 0.000 0.883 146 D CB 1.450 42.177 40.800 -0.121 0.000 1.180 146 D HN 0.275 nan 8.370 nan 0.000 0.438 147 A N 2.930 125.782 122.820 0.053 0.000 2.067 147 A HA -0.028 4.295 4.320 0.006 0.000 0.217 147 A C 1.279 178.864 177.584 0.002 0.000 1.156 147 A CA 0.479 52.523 52.037 0.012 0.000 0.683 147 A CB -0.102 18.817 19.000 -0.135 0.000 0.808 147 A HN 0.550 nan 8.150 nan 0.000 0.455 148 D N 0.583 121.019 120.400 0.061 0.000 3.038 148 D HA 0.173 4.817 4.640 0.006 0.000 0.243 148 D C 0.094 176.395 176.300 0.001 0.000 1.245 148 D CA 0.299 54.355 54.000 0.094 0.000 0.871 148 D CB -0.134 40.747 40.800 0.135 0.000 1.089 148 D HN 0.166 nan 8.370 nan 0.000 0.464 149 K N 0.195 120.586 120.400 -0.015 0.000 2.399 149 K HA 0.305 4.629 4.320 0.006 0.000 0.260 149 K C -0.163 176.511 176.600 0.124 0.000 1.049 149 K CA -0.740 55.524 56.287 -0.038 0.000 0.890 149 K CB 1.315 33.599 32.500 -0.360 0.000 1.430 149 K HN 0.098 nan 8.250 nan 0.000 0.459 150 D N -1.171 119.337 120.400 0.180 0.000 2.569 150 D HA 0.318 4.962 4.640 0.006 0.000 0.266 150 D C 0.772 177.248 176.300 0.294 0.000 1.164 150 D CA -0.509 53.625 54.000 0.224 0.000 1.071 150 D CB 0.624 41.537 40.800 0.190 0.000 1.183 150 D HN 0.347 nan 8.370 nan 0.000 0.613 151 A N -0.185 122.798 122.820 0.271 0.000 1.978 151 A HA -0.015 4.309 4.320 0.006 0.000 0.220 151 A C 2.064 179.841 177.584 0.321 0.000 1.170 151 A CA 2.309 54.559 52.037 0.353 0.000 0.636 151 A CB -1.501 17.683 19.000 0.306 0.000 0.810 151 A HN 0.695 nan 8.150 nan 0.000 0.448 152 G N -1.637 107.304 108.800 0.234 0.000 2.421 152 G HA2 -0.284 3.680 3.960 0.006 0.000 0.216 152 G HA3 -0.284 3.680 3.960 0.006 0.000 0.216 152 G C 1.552 176.605 174.900 0.255 0.000 1.171 152 G CA 1.252 46.468 45.100 0.193 0.000 0.775 152 G HN 0.623 nan 8.290 nan 0.000 0.543 153 Y N 1.158 121.576 120.300 0.196 0.000 2.145 153 Y HA -0.146 4.410 4.550 0.009 0.000 0.286 153 Y C 2.847 178.942 175.900 0.325 0.000 1.145 153 Y CA 1.806 60.041 58.100 0.225 0.000 1.148 153 Y CB -0.237 38.339 38.460 0.193 0.000 0.981 153 Y HN 0.036 nan 8.280 nan 0.000 0.507 154 V N 0.967 121.155 119.914 0.457 0.000 2.407 154 V HA -0.309 3.815 4.120 0.006 0.000 0.248 154 V C 2.494 178.915 176.094 0.546 0.000 1.055 154 V CA 2.301 64.917 62.300 0.526 0.000 1.049 154 V CB -0.767 31.351 31.823 0.493 0.000 0.662 154 V HN 0.366 nan 8.190 nan 0.000 0.455 155 R N 0.543 121.295 120.500 0.420 0.000 2.066 155 R HA -0.161 4.183 4.340 0.006 0.000 0.232 155 R C 2.481 178.912 176.300 0.219 0.000 1.131 155 R CA 2.074 58.365 56.100 0.318 0.000 0.955 155 R CB -0.418 29.965 30.300 0.138 0.000 0.851 155 R HN 0.702 nan 8.270 nan 0.000 0.432 156 T N -1.936 112.702 114.554 0.140 0.000 2.985 156 T HA -0.095 4.259 4.350 0.006 0.000 0.266 156 T C 1.649 176.331 174.700 -0.030 0.000 1.076 156 T CA 0.664 62.794 62.100 0.051 0.000 1.135 156 T CB -0.369 68.517 68.868 0.030 0.000 0.890 156 T HN 0.301 nan 8.240 nan 0.000 0.480 157 F N 1.312 121.180 119.950 -0.138 0.000 2.113 157 F HA 0.125 4.656 4.527 0.007 0.000 0.297 157 F C 1.562 177.290 175.800 -0.120 0.000 1.103 157 F CA 0.892 58.730 58.000 -0.270 0.000 1.248 157 F CB -0.379 38.324 39.000 -0.496 0.000 0.999 157 F HN 0.104 nan 8.300 nan 0.000 0.475 158 F N 0.782 120.645 119.950 -0.146 0.000 2.604 158 F HA -0.064 4.467 4.527 0.006 0.000 0.298 158 F C 2.356 178.099 175.800 -0.096 0.000 1.131 158 F CA 0.907 58.849 58.000 -0.096 0.000 1.457 158 F CB -0.632 38.438 39.000 0.117 0.000 1.095 158 F HN 0.084 nan 8.300 nan 0.000 0.574 159 Q N -0.324 119.508 119.800 0.053 0.000 2.167 159 Q HA -0.173 4.171 4.340 0.006 0.000 0.202 159 Q C 2.331 178.281 176.000 -0.083 0.000 0.970 159 Q CA 0.861 56.672 55.803 0.015 0.000 0.855 159 Q CB -0.131 28.614 28.738 0.011 0.000 0.911 159 Q HN 0.326 nan 8.270 nan 0.000 0.438 160 R N 0.319 120.705 120.500 -0.190 0.000 2.148 160 R HA -0.062 4.281 4.340 0.006 0.000 0.227 160 R C 1.396 177.539 176.300 -0.262 0.000 1.103 160 R CA 0.777 56.724 56.100 -0.255 0.000 0.983 160 R CB 0.117 30.208 30.300 -0.348 0.000 0.874 160 R HN 0.254 nan 8.270 nan 0.000 0.451 161 L N 0.111 121.272 121.223 -0.102 0.000 2.607 161 L HA 0.111 4.455 4.340 0.006 0.000 0.228 161 L C 0.211 177.294 176.870 0.355 0.000 1.123 161 L CA -0.197 54.786 54.840 0.237 0.000 0.890 161 L CB -0.048 42.164 42.059 0.256 0.000 1.103 161 L HN 0.207 nan 8.230 nan 0.000 0.468 162 N N 0.893 119.690 118.700 0.162 0.000 2.754 162 N HA -0.174 4.570 4.740 0.006 0.000 0.248 162 N C -0.500 175.112 175.510 0.169 0.000 1.093 162 N CA 0.666 53.807 53.050 0.151 0.000 0.699 162 N CB -0.457 38.170 38.487 0.234 0.000 1.016 162 N HN 0.080 nan 8.380 nan 0.000 0.552 163 M N 0.819 120.539 119.600 0.200 0.000 2.268 163 M HA 0.323 4.807 4.480 0.006 0.000 0.344 163 M C 0.682 177.058 176.300 0.126 0.000 1.106 163 M CA -0.686 54.723 55.300 0.182 0.000 1.010 163 M CB 1.193 33.957 32.600 0.274 0.000 1.649 163 M HN 0.336 nan 8.290 nan 0.000 0.443 164 N N 1.072 119.822 118.700 0.082 0.000 2.413 164 N HA 0.196 4.940 4.740 0.006 0.000 0.266 164 N C 0.123 175.680 175.510 0.077 0.000 1.238 164 N CA -0.334 52.760 53.050 0.072 0.000 0.972 164 N CB 0.497 39.017 38.487 0.055 0.000 1.210 164 N HN 0.370 nan 8.380 nan 0.000 0.547 165 D N -0.602 119.861 120.400 0.105 0.000 2.149 165 D HA -0.212 4.432 4.640 0.006 0.000 0.194 165 D C 1.703 178.094 176.300 0.151 0.000 1.001 165 D CA 1.487 55.607 54.000 0.201 0.000 0.849 165 D CB -0.136 40.741 40.800 0.129 0.000 0.939 165 D HN 0.676 nan 8.370 nan 0.000 0.449 166 R N 0.660 121.217 120.500 0.095 0.000 2.092 166 R HA -0.098 4.245 4.340 0.006 0.000 0.231 166 R C 1.916 178.297 176.300 0.135 0.000 1.119 166 R CA 1.271 57.434 56.100 0.104 0.000 0.970 166 R CB 0.065 30.423 30.300 0.096 0.000 0.864 166 R HN 0.204 nan 8.270 nan 0.000 0.440 167 E N -0.133 120.109 120.200 0.069 0.000 2.072 167 E HA -0.160 4.194 4.350 0.006 0.000 0.191 167 E C 2.006 178.553 176.600 -0.090 0.000 0.985 167 E CA 1.443 57.860 56.400 0.028 0.000 0.801 167 E CB -0.060 29.654 29.700 0.023 0.000 0.750 167 E HN 0.335 nan 8.360 nan 0.000 0.452 168 V N -0.348 119.415 119.914 -0.251 0.000 2.515 168 V HA -0.156 3.968 4.120 0.006 0.000 0.250 168 V C 2.035 177.889 176.094 -0.399 0.000 1.058 168 V CA 1.326 63.247 62.300 -0.633 0.000 1.064 168 V CB -0.227 30.981 31.823 -1.024 0.000 0.675 168 V HN 0.067 nan 8.190 nan 0.000 0.461 169 V N 1.046 120.860 119.914 -0.168 0.000 2.453 169 V HA -0.037 4.087 4.120 0.006 0.000 0.247 169 V C 3.098 179.376 176.094 0.307 0.000 1.048 169 V CA 1.885 64.193 62.300 0.012 0.000 1.049 169 V CB -1.187 30.660 31.823 0.040 0.000 0.672 169 V HN 0.674 nan 8.190 nan 0.000 0.457 170 A N -0.112 122.926 122.820 0.363 0.000 1.898 170 A HA -0.098 4.226 4.320 0.006 0.000 0.216 170 A C 2.200 180.065 177.584 0.468 0.000 1.181 170 A CA 1.524 53.849 52.037 0.479 0.000 0.620 170 A CB -0.491 18.718 19.000 0.348 0.000 0.819 170 A HN 0.479 nan 8.150 nan 0.000 0.442 171 L N -1.809 119.518 121.223 0.174 0.000 2.141 171 L HA -0.138 4.206 4.340 0.006 0.000 0.209 171 L C 2.668 179.454 176.870 -0.141 0.000 1.094 171 L CA 1.338 56.230 54.840 0.086 0.000 0.763 171 L CB -0.314 41.675 42.059 -0.116 0.000 0.908 171 L HN 0.387 nan 8.230 nan 0.000 0.437 172 M N -0.152 119.240 119.600 -0.347 0.000 2.374 172 M HA -0.029 4.455 4.480 0.006 0.000 0.264 172 M C 1.927 177.459 176.300 -1.280 0.000 1.067 172 M CA 1.125 55.951 55.300 -0.789 0.000 1.103 172 M CB -0.508 31.750 32.600 -0.571 0.000 1.402 172 M HN 0.139 nan 8.290 nan 0.000 0.444 173 G N -0.955 107.395 108.800 -0.750 0.000 2.586 173 G HA2 -0.028 3.936 3.960 0.006 0.000 0.215 173 G HA3 -0.028 3.936 3.960 0.006 0.000 0.215 173 G C 1.401 175.816 174.900 -0.808 0.000 1.128 173 G CA 0.716 45.237 45.100 -0.964 0.000 0.774 173 G HN 0.589 nan 8.290 nan 0.000 0.543 174 A N -0.214 122.233 122.820 -0.621 0.000 2.168 174 A HA 0.065 4.389 4.320 0.006 0.000 0.215 174 A C 1.653 178.929 177.584 -0.513 0.000 1.152 174 A CA 0.542 52.327 52.037 -0.419 0.000 0.716 174 A CB -0.556 18.365 19.000 -0.131 0.000 0.794 174 A HN 0.603 nan 8.150 nan 0.000 0.465 175 H N -0.968 117.453 119.070 -1.081 0.000 2.556 175 H HA 0.211 4.774 4.556 0.011 0.000 0.273 175 H C 1.939 176.725 175.328 -0.903 0.000 1.030 175 H CA 0.050 55.221 56.048 -1.462 0.000 1.156 175 H CB 0.233 28.642 29.762 -2.255 0.000 1.326 175 H HN 0.582 nan 8.280 nan 0.000 0.609 176 A N 0.623 123.146 122.820 -0.495 0.000 2.123 176 A HA 0.072 4.396 4.320 0.006 0.000 0.214 176 A C 0.819 178.340 177.584 -0.106 0.000 1.152 176 A CA 0.163 52.056 52.037 -0.240 0.000 0.728 176 A CB 0.078 18.859 19.000 -0.365 0.000 0.814 176 A HN 0.202 nan 8.150 nan 0.000 0.464 177 L N -0.386 120.768 121.223 -0.116 0.000 2.289 177 L HA 0.555 4.899 4.340 0.006 0.000 0.285 177 L C 1.274 178.237 176.870 0.154 0.000 1.049 177 L CA 0.163 55.017 54.840 0.024 0.000 0.804 177 L CB 0.967 43.045 42.059 0.031 0.000 1.195 177 L HN 0.553 nan 8.230 nan 0.000 0.428 178 G N 3.297 112.197 108.800 0.166 0.000 2.552 178 G HA2 -0.256 3.708 3.960 0.006 0.000 0.265 178 G HA3 -0.256 3.708 3.960 0.006 0.000 0.265 178 G C -0.565 174.473 174.900 0.230 0.000 1.234 178 G CA 0.435 45.652 45.100 0.196 0.000 0.944 178 G HN 0.905 nan 8.290 nan 0.000 0.568 179 K N -1.996 118.488 120.400 0.139 0.000 2.571 179 K HA 0.694 5.017 4.320 0.006 0.000 0.289 179 K C -0.617 175.760 176.600 -0.372 0.000 1.028 179 K CA -0.294 55.861 56.287 -0.219 0.000 0.895 179 K CB 1.126 33.412 32.500 -0.356 0.000 1.534 179 K HN 1.263 nan 8.250 nan 0.000 0.421 180 T N -0.683 113.511 114.554 -0.601 0.000 2.837 180 T HA 0.423 4.777 4.350 0.006 0.000 0.285 180 T C -0.804 173.665 174.700 -0.386 0.000 0.984 180 T CA -0.600 61.289 62.100 -0.352 0.000 1.049 180 T CB 0.392 69.062 68.868 -0.330 0.000 0.947 180 T HN 0.566 nan 8.240 nan 0.000 0.472 181 H N 2.018 121.068 119.070 -0.033 0.000 2.539 181 H HA 0.392 4.952 4.556 0.006 0.000 0.332 181 H C 0.850 176.173 175.328 -0.009 0.000 1.031 181 H CA -0.965 55.065 56.048 -0.030 0.000 1.206 181 H CB 1.593 31.340 29.762 -0.026 0.000 1.446 181 H HN 0.556 nan 8.280 nan 0.000 0.496 182 L N 2.996 124.253 121.223 0.057 0.000 2.187 182 L HA -0.214 4.130 4.340 0.006 0.000 0.213 182 L C 2.041 178.925 176.870 0.022 0.000 1.100 182 L CA 1.645 56.493 54.840 0.013 0.000 0.765 182 L CB -0.099 41.945 42.059 -0.024 0.000 0.904 182 L HN 0.656 nan 8.230 nan 0.000 0.437 183 K N -2.161 118.268 120.400 0.049 0.000 2.296 183 K HA -0.028 4.295 4.320 0.006 0.000 0.200 183 K C 1.520 178.141 176.600 0.035 0.000 1.048 183 K CA 1.276 57.582 56.287 0.031 0.000 0.966 183 K CB -0.180 32.337 32.500 0.028 0.000 0.754 183 K HN 0.241 nan 8.250 nan 0.000 0.466 184 N N 0.467 119.205 118.700 0.063 0.000 2.436 184 N HA -0.039 4.705 4.740 0.006 0.000 0.178 184 N C 1.226 176.786 175.510 0.083 0.000 1.026 184 N CA 1.501 54.587 53.050 0.059 0.000 0.880 184 N CB 0.631 39.154 38.487 0.060 0.000 1.061 184 N HN 0.440 nan 8.380 nan 0.000 0.434 185 S N -2.345 113.423 115.700 0.114 0.000 2.687 185 S HA 0.405 4.879 4.470 0.006 0.000 0.247 185 S C 1.233 175.884 174.600 0.084 0.000 1.050 185 S CA 0.436 58.729 58.200 0.154 0.000 1.063 185 S CB 1.112 64.471 63.200 0.265 0.000 1.039 185 S HN 0.332 nan 8.310 nan 0.000 0.580 186 G N 0.341 109.119 108.800 -0.036 0.000 2.175 186 G HA2 -0.232 3.732 3.960 0.006 0.000 0.244 186 G HA3 -0.232 3.732 3.960 0.006 0.000 0.244 186 G C -0.274 174.347 174.900 -0.466 0.000 0.982 186 G CA 0.268 45.213 45.100 -0.257 0.000 0.641 186 G HN 0.565 nan 8.290 nan 0.000 0.527 187 Y N -0.052 120.232 120.300 -0.026 0.000 2.446 187 Y HA 0.710 5.265 4.550 0.008 0.000 0.345 187 Y C 0.099 175.933 175.900 -0.110 0.000 0.984 187 Y CA -1.112 56.948 58.100 -0.067 0.000 1.058 187 Y CB 2.185 40.603 38.460 -0.069 0.000 1.220 187 Y HN 0.148 nan 8.280 nan 0.000 0.455 188 E N 1.178 121.382 120.200 0.006 0.000 2.256 188 E HA 0.713 5.067 4.350 0.006 0.000 0.268 188 E C -0.442 176.074 176.600 -0.141 0.000 0.877 188 E CA -0.266 56.082 56.400 -0.087 0.000 0.757 188 E CB 1.759 31.419 29.700 -0.066 0.000 1.183 188 E HN 0.905 nan 8.360 nan 0.000 0.418 189 G N 3.575 112.239 108.800 -0.227 0.000 2.440 189 G HA2 0.054 4.018 3.960 0.006 0.000 0.684 189 G HA3 0.054 4.018 3.960 0.006 0.000 0.684 189 G C -3.020 171.675 174.900 -0.341 0.000 1.309 189 G CA -0.489 44.481 45.100 -0.215 0.000 0.931 189 G HN 0.530 nan 8.290 nan 0.000 0.612 190 P HA 0.359 nan 4.420 nan 0.000 0.283 190 P C 0.325 177.557 177.300 -0.114 0.000 1.271 190 P CA -0.667 62.331 63.100 -0.170 0.000 0.841 190 P CB 1.205 32.909 31.700 0.006 0.000 1.122 191 W N 0.584 121.871 121.300 -0.021 0.000 2.863 191 W HA 0.219 4.888 4.660 0.014 0.000 0.258 191 W C 0.904 177.266 176.519 -0.262 0.000 1.298 191 W CA 0.653 57.985 57.345 -0.021 0.000 1.451 191 W CB 0.408 29.901 29.460 0.055 0.000 1.107 191 W HN 0.490 nan 8.180 nan 0.000 0.641 192 G N -1.733 106.969 108.800 -0.162 0.000 2.606 192 G HA2 0.425 4.389 3.960 0.006 0.000 0.300 192 G HA3 0.425 4.389 3.960 0.006 0.000 0.300 192 G C 0.039 174.743 174.900 -0.326 0.000 1.360 192 G CA 0.006 44.733 45.100 -0.621 0.000 0.783 192 G HN -0.137 nan 8.290 nan 0.000 0.484 193 A N -0.880 121.807 122.820 -0.221 0.000 1.935 193 A HA 0.563 4.887 4.320 0.006 0.000 0.214 193 A C 1.831 179.439 177.584 0.040 0.000 1.178 193 A CA 1.902 53.973 52.037 0.055 0.000 0.640 193 A CB -0.307 18.784 19.000 0.150 0.000 0.825 193 A HN 1.813 nan 8.150 nan 0.000 0.447 194 A N 1.209 124.035 122.820 0.010 0.000 3.260 194 A HA 0.354 4.677 4.320 0.006 0.000 0.268 194 A C 0.721 178.324 177.584 0.031 0.000 1.491 194 A CA 0.051 52.105 52.037 0.029 0.000 1.181 194 A CB -1.204 17.814 19.000 0.029 0.000 1.137 194 A HN 0.634 nan 8.150 nan 0.000 0.642 195 N N 0.801 119.528 118.700 0.045 0.000 2.417 195 N HA -0.226 4.517 4.740 0.006 0.000 0.187 195 N C 0.621 176.171 175.510 0.068 0.000 1.027 195 N CA 1.824 54.912 53.050 0.062 0.000 0.891 195 N CB -0.324 38.205 38.487 0.070 0.000 0.956 195 N HN 0.605 nan 8.380 nan 0.000 0.442 196 N N -0.891 117.850 118.700 0.069 0.000 2.235 196 N HA 0.130 4.874 4.740 0.006 0.000 0.231 196 N C -0.953 174.610 175.510 0.087 0.000 1.177 196 N CA -0.614 52.483 53.050 0.078 0.000 0.874 196 N CB 0.513 39.048 38.487 0.080 0.000 1.097 196 N HN 0.147 nan 8.380 nan 0.000 0.518 197 V N 0.438 120.405 119.914 0.088 0.000 2.569 197 V HA 0.494 4.618 4.120 0.006 0.000 0.301 197 V C -1.380 174.792 176.094 0.130 0.000 1.044 197 V CA -1.161 61.210 62.300 0.118 0.000 0.874 197 V CB 1.164 33.052 31.823 0.108 0.000 1.002 197 V HN 0.134 nan 8.190 nan 0.000 0.424 198 F N 7.258 127.214 119.950 0.009 0.000 2.506 198 F HA 0.528 5.056 4.527 0.002 0.000 0.369 198 F C 0.854 176.790 175.800 0.227 0.000 1.114 198 F CA 1.337 59.334 58.000 -0.006 0.000 1.121 198 F CB 0.503 39.371 39.000 -0.219 0.000 1.104 198 F HN 0.813 nan 8.300 nan 0.000 0.564 199 T N 0.654 115.200 114.554 -0.013 0.000 2.654 199 T HA 0.285 4.638 4.350 0.006 0.000 0.289 199 T C 0.139 174.908 174.700 0.116 0.000 1.062 199 T CA -0.678 61.532 62.100 0.184 0.000 1.041 199 T CB 1.239 70.159 68.868 0.087 0.000 1.417 199 T HN 0.550 nan 8.240 nan 0.000 0.510 200 N N -0.822 117.955 118.700 0.127 0.000 2.320 200 N HA 0.139 4.883 4.740 0.006 0.000 0.237 200 N C 1.148 176.641 175.510 -0.029 0.000 1.129 200 N CA -0.431 52.613 53.050 -0.011 0.000 0.854 200 N CB 0.331 38.872 38.487 0.091 0.000 1.083 200 N HN 0.736 nan 8.380 nan 0.000 0.504 201 E N 0.889 121.047 120.200 -0.069 0.000 2.130 201 E HA -0.273 4.081 4.350 0.006 0.000 0.196 201 E C 1.198 177.736 176.600 -0.104 0.000 0.998 201 E CA 1.033 57.393 56.400 -0.067 0.000 0.806 201 E CB -0.119 29.535 29.700 -0.077 0.000 0.738 201 E HN 0.511 nan 8.360 nan 0.000 0.459 202 F N 0.517 120.226 119.950 -0.400 0.000 2.063 202 F HA -0.308 4.224 4.527 0.007 0.000 0.298 202 F C 1.673 177.196 175.800 -0.462 0.000 1.109 202 F CA 2.044 59.724 58.000 -0.534 0.000 1.212 202 F CB -0.604 37.845 39.000 -0.918 0.000 0.973 202 F HN 0.107 nan 8.300 nan 0.000 0.480 203 Y N -0.094 120.081 120.300 -0.207 0.000 2.263 203 Y HA -0.107 4.446 4.550 0.006 0.000 0.292 203 Y C 2.393 178.198 175.900 -0.157 0.000 1.130 203 Y CA 1.193 59.150 58.100 -0.238 0.000 1.179 203 Y CB -1.027 37.347 38.460 -0.142 0.000 0.998 203 Y HN 0.061 nan 8.280 nan 0.000 0.532 204 L N -0.148 121.103 121.223 0.047 0.000 2.046 204 L HA -0.236 4.108 4.340 0.006 0.000 0.208 204 L C 1.977 178.883 176.870 0.059 0.000 1.077 204 L CA 1.260 56.128 54.840 0.046 0.000 0.747 204 L CB -0.471 41.612 42.059 0.040 0.000 0.896 204 L HN 0.237 nan 8.230 nan 0.000 0.432 205 N N -0.094 118.636 118.700 0.050 0.000 2.216 205 N HA -0.105 4.638 4.740 0.006 0.000 0.183 205 N C 1.934 177.688 175.510 0.407 0.000 1.017 205 N CA 0.940 54.117 53.050 0.211 0.000 0.861 205 N CB -0.247 38.356 38.487 0.193 0.000 0.986 205 N HN 0.228 nan 8.380 nan 0.000 0.428 206 L N 0.219 121.491 121.223 0.081 0.000 2.042 206 L HA -0.168 4.176 4.340 0.006 0.000 0.210 206 L C 1.555 178.541 176.870 0.194 0.000 1.076 206 L CA 1.237 56.054 54.840 -0.038 0.000 0.749 206 L CB -0.166 41.634 42.059 -0.433 0.000 0.893 206 L HN 0.204 nan 8.230 nan 0.000 0.432 207 L N -5.386 115.904 121.223 0.112 0.000 2.556 207 L HA 0.205 4.549 4.340 0.006 0.000 0.226 207 L C 1.489 178.424 176.870 0.109 0.000 1.089 207 L CA 0.739 55.637 54.840 0.096 0.000 0.864 207 L CB -0.472 41.593 42.059 0.010 0.000 1.067 207 L HN -0.005 nan 8.230 nan 0.000 0.477 208 N N -0.508 118.259 118.700 0.112 0.000 2.409 208 N HA 0.046 4.790 4.740 0.006 0.000 0.174 208 N C 0.440 175.952 175.510 0.004 0.000 1.037 208 N CA 0.103 53.186 53.050 0.055 0.000 0.898 208 N CB 0.349 38.864 38.487 0.047 0.000 1.010 208 N HN 0.321 nan 8.380 nan 0.000 0.445 209 E N 0.989 121.175 120.200 -0.024 0.000 2.342 209 E HA 0.085 4.439 4.350 0.006 0.000 0.257 209 E C -1.002 175.308 176.600 -0.483 0.000 1.150 209 E CA 0.020 56.219 56.400 -0.334 0.000 0.926 209 E CB 0.775 30.097 29.700 -0.630 0.000 1.074 209 E HN 0.062 nan 8.360 nan 0.000 0.449 210 D N 0.716 120.792 120.400 -0.540 0.000 2.396 210 D HA 0.189 4.833 4.640 0.006 0.000 0.225 210 D C -1.091 174.967 176.300 -0.403 0.000 1.121 210 D CA -0.261 53.544 54.000 -0.324 0.000 0.853 210 D CB 0.327 41.015 40.800 -0.186 0.000 1.043 210 D HN 0.118 nan 8.370 nan 0.000 0.500 211 W N 3.337 124.737 121.300 0.167 0.000 2.361 211 W HA 0.461 5.125 4.660 0.008 0.000 0.309 211 W C 0.174 176.854 176.519 0.267 0.000 1.122 211 W CA -1.004 56.480 57.345 0.231 0.000 1.208 211 W CB 0.979 30.604 29.460 0.274 0.000 1.246 211 W HN -0.017 nan 8.180 nan 0.000 0.490 212 K N 2.821 123.455 120.400 0.389 0.000 2.345 212 K HA 0.408 4.732 4.320 0.006 0.000 0.255 212 K C -0.790 175.764 176.600 -0.077 0.000 0.934 212 K CA -0.645 55.728 56.287 0.144 0.000 0.801 212 K CB 1.535 34.061 32.500 0.043 0.000 1.137 212 K HN 0.404 nan 8.250 nan 0.000 0.424 213 L N 3.085 124.023 121.223 -0.475 0.000 2.367 213 L HA 0.306 4.650 4.340 0.006 0.000 0.275 213 L C -0.384 176.240 176.870 -0.409 0.000 1.129 213 L CA 0.609 54.932 54.840 -0.861 0.000 0.839 213 L CB 0.736 42.062 42.059 -1.221 0.000 1.133 213 L HN 0.761 nan 8.230 nan 0.000 0.453 214 E N 3.080 123.085 120.200 -0.324 0.000 2.458 214 E HA 0.384 4.738 4.350 0.006 0.000 0.278 214 E C -1.431 175.078 176.600 -0.152 0.000 1.004 214 E CA -0.912 55.378 56.400 -0.183 0.000 0.823 214 E CB 2.549 32.182 29.700 -0.112 0.000 1.396 214 E HN 0.405 nan 8.360 nan 0.000 0.463 215 K N 1.080 121.414 120.400 -0.110 0.000 2.164 215 K HA 0.285 4.608 4.320 0.006 0.000 0.258 215 K C -0.284 176.269 176.600 -0.078 0.000 0.951 215 K CA -0.478 55.753 56.287 -0.094 0.000 0.844 215 K CB 0.851 33.299 32.500 -0.086 0.000 1.099 215 K HN 0.419 nan 8.250 nan 0.000 0.435 216 N N 0.515 119.166 118.700 -0.082 0.000 2.562 216 N HA 0.113 4.857 4.740 0.006 0.000 0.299 216 N C 0.007 175.469 175.510 -0.079 0.000 1.344 216 N CA -0.099 52.907 53.050 -0.074 0.000 0.914 216 N CB 0.130 38.570 38.487 -0.078 0.000 1.101 216 N HN 0.336 nan 8.380 nan 0.000 0.527 217 D N -1.553 118.800 120.400 -0.078 0.000 2.346 217 D HA 0.164 4.808 4.640 0.006 0.000 0.206 217 D C 0.804 177.055 176.300 -0.080 0.000 1.001 217 D CA 0.535 54.493 54.000 -0.069 0.000 0.871 217 D CB -0.190 40.578 40.800 -0.054 0.000 0.943 217 D HN 0.610 nan 8.370 nan 0.000 0.518 218 A N 0.442 123.195 122.820 -0.112 0.000 2.278 218 A HA 0.031 4.355 4.320 0.006 0.000 0.212 218 A C 0.990 178.492 177.584 -0.136 0.000 1.213 218 A CA -0.013 51.948 52.037 -0.127 0.000 0.840 218 A CB -0.381 18.518 19.000 -0.167 0.000 0.866 218 A HN 0.182 nan 8.150 nan 0.000 0.489 219 N N -0.706 117.921 118.700 -0.122 0.000 2.878 219 N HA -0.135 4.609 4.740 0.006 0.000 0.247 219 N C -0.950 174.484 175.510 -0.126 0.000 1.021 219 N CA 0.576 53.562 53.050 -0.106 0.000 0.873 219 N CB -1.007 37.432 38.487 -0.079 0.000 1.128 219 N HN 0.558 nan 8.380 nan 0.000 0.571 220 N N 1.280 119.866 118.700 -0.189 0.000 2.492 220 N HA 0.248 4.991 4.740 0.006 0.000 0.289 220 N C -0.433 175.008 175.510 -0.115 0.000 1.133 220 N CA -0.004 52.921 53.050 -0.208 0.000 0.961 220 N CB 1.112 39.277 38.487 -0.537 0.000 1.186 220 N HN 0.182 nan 8.380 nan 0.000 0.493 221 E N 0.577 120.763 120.200 -0.022 0.000 2.266 221 E HA 0.254 4.608 4.350 0.006 0.000 0.277 221 E C -0.502 176.140 176.600 0.069 0.000 1.018 221 E CA -0.435 55.941 56.400 -0.042 0.000 0.840 221 E CB 1.057 30.691 29.700 -0.110 0.000 1.082 221 E HN 0.443 nan 8.360 nan 0.000 0.395 222 Q N 1.205 120.979 119.800 -0.045 0.000 2.482 222 Q HA 0.421 4.765 4.340 0.006 0.000 0.286 222 Q C -1.490 174.418 176.000 -0.154 0.000 1.007 222 Q CA -1.043 54.772 55.803 0.020 0.000 0.801 222 Q CB 0.985 29.836 28.738 0.188 0.000 1.455 222 Q HN 0.398 nan 8.270 nan 0.000 0.398 223 W N 1.686 122.963 121.300 -0.038 0.000 2.335 223 W HA 0.391 5.056 4.660 0.008 0.000 0.306 223 W C -0.728 175.927 176.519 0.226 0.000 1.216 223 W CA 0.227 57.564 57.345 -0.013 0.000 1.237 223 W CB 0.919 30.222 29.460 -0.262 0.000 1.243 223 W HN 0.442 nan 8.180 nan 0.000 0.493 224 D N 1.805 122.451 120.400 0.410 0.000 2.362 224 D HA 0.302 4.945 4.640 0.006 0.000 0.247 224 D C -0.106 176.352 176.300 0.265 0.000 1.050 224 D CA -0.428 53.785 54.000 0.355 0.000 0.839 224 D CB 1.734 42.607 40.800 0.122 0.000 1.283 224 D HN 0.233 nan 8.370 nan 0.000 0.477 225 S N 0.635 116.368 115.700 0.056 0.000 2.687 225 S HA 0.209 4.683 4.470 0.006 0.000 0.283 225 S C 1.054 175.505 174.600 -0.248 0.000 1.170 225 S CA -0.748 57.227 58.200 -0.375 0.000 1.008 225 S CB 2.383 65.056 63.200 -0.878 0.000 1.026 225 S HN 0.424 nan 8.310 nan 0.000 0.541 226 K N 0.785 121.022 120.400 -0.271 0.000 2.211 226 K HA -0.023 4.301 4.320 0.006 0.000 0.203 226 K C 1.230 177.674 176.600 -0.260 0.000 1.050 226 K CA 1.360 57.522 56.287 -0.209 0.000 0.945 226 K CB -0.669 31.726 32.500 -0.174 0.000 0.732 226 K HN 0.538 nan 8.250 nan 0.000 0.451 227 S N -0.091 115.370 115.700 -0.399 0.000 2.603 227 S HA 0.092 4.565 4.470 0.006 0.000 0.229 227 S C 1.078 175.298 174.600 -0.633 0.000 0.972 227 S CA 0.773 58.642 58.200 -0.553 0.000 0.935 227 S CB 0.009 62.734 63.200 -0.792 0.000 0.769 227 S HN 0.707 nan 8.310 nan 0.000 0.536 228 G N 0.072 108.629 108.800 -0.405 0.000 2.176 228 G HA2 -0.227 3.737 3.960 0.006 0.000 0.232 228 G HA3 -0.227 3.737 3.960 0.006 0.000 0.232 228 G C -0.123 174.759 174.900 -0.030 0.000 0.986 228 G CA -0.218 44.758 45.100 -0.207 0.000 0.643 228 G HN 0.433 nan 8.290 nan 0.000 0.522 229 Y N 0.274 120.601 120.300 0.045 0.000 2.326 229 Y HA 0.797 5.352 4.550 0.008 0.000 0.324 229 Y C 0.695 176.764 175.900 0.282 0.000 1.291 229 Y CA -0.969 57.223 58.100 0.154 0.000 1.348 229 Y CB 0.810 39.440 38.460 0.283 0.000 1.294 229 Y HN 0.424 nan 8.280 nan 0.000 0.525 230 M N 0.925 120.758 119.600 0.389 0.000 2.658 230 M HA 0.843 5.326 4.480 0.006 0.000 0.295 230 M C -1.607 174.699 176.300 0.010 0.000 1.248 230 M CA -0.914 54.523 55.300 0.228 0.000 0.843 230 M CB 2.339 34.931 32.600 -0.013 0.000 1.749 230 M HN 0.304 nan 8.290 nan 0.000 0.464 231 M N 2.167 121.738 119.600 -0.048 0.000 2.378 231 M HA 0.543 5.027 4.480 0.006 0.000 0.289 231 M C -1.379 174.965 176.300 0.073 0.000 1.136 231 M CA -0.498 54.761 55.300 -0.068 0.000 0.917 231 M CB 2.018 34.365 32.600 -0.422 0.000 1.669 231 M HN 0.912 nan 8.290 nan 0.000 0.461 232 L N 3.259 124.562 121.223 0.133 0.000 2.453 232 L HA 0.221 4.565 4.340 0.006 0.000 0.261 232 L C -1.233 175.739 176.870 0.170 0.000 1.179 232 L CA -1.352 53.502 54.840 0.023 0.000 0.813 232 L CB 0.250 42.316 42.059 0.013 0.000 1.110 232 L HN 0.448 nan 8.230 nan 0.000 0.466 233 P HA -0.153 nan 4.420 nan 0.000 0.218 233 P C 1.359 178.787 177.300 0.214 0.000 1.148 233 P CA 1.341 64.623 63.100 0.303 0.000 0.822 233 P CB 0.080 31.934 31.700 0.256 0.000 0.784 234 T N -4.896 109.761 114.554 0.171 0.000 3.023 234 T HA -0.051 4.302 4.350 0.006 0.000 0.266 234 T C 1.304 176.092 174.700 0.146 0.000 1.093 234 T CA 0.896 63.105 62.100 0.181 0.000 1.129 234 T CB -0.684 68.312 68.868 0.214 0.000 0.899 234 T HN -0.007 nan 8.240 nan 0.000 0.491 235 D N 0.286 120.787 120.400 0.168 0.000 2.137 235 D HA 0.023 4.667 4.640 0.006 0.000 0.202 235 D C 1.570 177.821 176.300 -0.081 0.000 0.970 235 D CA 0.791 54.887 54.000 0.160 0.000 0.837 235 D CB -0.501 40.481 40.800 0.304 0.000 0.981 235 D HN 0.419 nan 8.370 nan 0.000 0.475 236 Y N 1.760 121.897 120.300 -0.272 0.000 2.293 236 Y HA -0.183 4.372 4.550 0.008 0.000 0.291 236 Y C 2.346 178.046 175.900 -0.334 0.000 1.137 236 Y CA 1.418 59.201 58.100 -0.529 0.000 1.202 236 Y CB -0.178 37.672 38.460 -1.017 0.000 0.990 236 Y HN -0.040 nan 8.280 nan 0.000 0.537 237 S N -0.494 115.159 115.700 -0.079 0.000 2.469 237 S HA -0.157 4.317 4.470 0.006 0.000 0.238 237 S C 1.773 176.368 174.600 -0.007 0.000 0.998 237 S CA 1.168 59.366 58.200 -0.002 0.000 0.957 237 S CB -0.884 62.401 63.200 0.141 0.000 0.764 237 S HN 0.533 nan 8.310 nan 0.000 0.514 238 L N 0.796 121.956 121.223 -0.105 0.000 2.376 238 L HA 0.163 4.507 4.340 0.006 0.000 0.219 238 L C 2.201 179.002 176.870 -0.116 0.000 1.133 238 L CA 0.996 55.777 54.840 -0.098 0.000 0.816 238 L CB -0.577 41.376 42.059 -0.177 0.000 0.933 238 L HN 0.542 nan 8.230 nan 0.000 0.449 239 I N -5.075 115.313 120.570 -0.303 0.000 4.057 239 I HA 0.026 4.200 4.170 0.006 0.000 0.334 239 I C 1.970 177.913 176.117 -0.289 0.000 1.308 239 I CA 0.256 61.356 61.300 -0.333 0.000 1.125 239 I CB 0.034 37.742 38.000 -0.488 0.000 1.034 239 I HN 0.065 nan 8.210 nan 0.000 0.401 240 Q N 1.043 120.693 119.800 -0.249 0.000 2.250 240 Q HA 0.076 4.419 4.340 0.006 0.000 0.200 240 Q C 0.334 176.310 176.000 -0.039 0.000 0.941 240 Q CA 0.502 56.227 55.803 -0.130 0.000 0.872 240 Q CB 0.291 28.987 28.738 -0.069 0.000 0.965 240 Q HN 0.508 nan 8.270 nan 0.000 0.480 241 D N 1.311 121.714 120.400 0.005 0.000 2.295 241 D HA 0.043 4.687 4.640 0.006 0.000 0.248 241 D C -1.639 174.651 176.300 -0.016 0.000 1.154 241 D CA -1.988 52.015 54.000 0.005 0.000 0.857 241 D CB 1.611 42.435 40.800 0.041 0.000 1.117 241 D HN -0.044 nan 8.370 nan 0.000 0.468 242 P HA -0.169 nan 4.420 nan 0.000 0.216 242 P C 0.843 178.115 177.300 -0.048 0.000 1.150 242 P CA 1.191 64.265 63.100 -0.043 0.000 0.843 242 P CB 0.570 32.245 31.700 -0.043 0.000 0.787 243 K N -1.588 118.766 120.400 -0.077 0.000 2.116 243 K HA -0.081 4.243 4.320 0.006 0.000 0.203 243 K C 2.384 178.981 176.600 -0.006 0.000 1.052 243 K CA 1.036 57.272 56.287 -0.086 0.000 0.952 243 K CB -0.434 31.967 32.500 -0.165 0.000 0.729 243 K HN 0.076 nan 8.250 nan 0.000 0.446 244 Y N 1.004 121.266 120.300 -0.064 0.000 2.263 244 Y HA -0.083 4.467 4.550 0.000 0.000 0.292 244 Y C 2.048 177.887 175.900 -0.101 0.000 1.130 244 Y CA 0.169 58.226 58.100 -0.072 0.000 1.179 244 Y CB -0.421 38.009 38.460 -0.049 0.000 0.998 244 Y HN 0.021 nan 8.280 nan 0.000 0.532 245 L N -0.184 121.076 121.223 0.062 0.000 2.046 245 L HA -0.190 4.153 4.340 0.006 0.000 0.208 245 L C 2.259 179.087 176.870 -0.070 0.000 1.077 245 L CA 2.508 57.328 54.840 -0.033 0.000 0.747 245 L CB -0.988 41.040 42.059 -0.052 0.000 0.896 245 L HN 0.370 nan 8.230 nan 0.000 0.432 246 S N -0.960 114.698 115.700 -0.070 0.000 2.522 246 S HA -0.023 4.451 4.470 0.006 0.000 0.227 246 S C 1.757 176.252 174.600 -0.175 0.000 0.986 246 S CA 0.392 58.531 58.200 -0.102 0.000 0.929 246 S CB -0.301 62.853 63.200 -0.077 0.000 0.769 246 S HN 0.542 nan 8.310 nan 0.000 0.529 247 I N 0.409 120.851 120.570 -0.214 0.000 3.228 247 I HA 0.086 4.260 4.170 0.006 0.000 0.279 247 I C 2.061 177.801 176.117 -0.628 0.000 1.221 247 I CA 0.209 61.242 61.300 -0.443 0.000 1.458 247 I CB -0.003 37.792 38.000 -0.342 0.000 1.105 247 I HN 0.165 nan 8.210 nan 0.000 0.445 248 V N 1.083 120.811 119.914 -0.310 0.000 2.379 248 V HA -0.182 3.942 4.120 0.006 0.000 0.245 248 V C 2.411 178.377 176.094 -0.214 0.000 1.044 248 V CA 1.672 63.855 62.300 -0.194 0.000 1.036 248 V CB -0.490 31.330 31.823 -0.005 0.000 0.664 248 V HN 0.326 nan 8.190 nan 0.000 0.453 249 K N -0.251 120.044 120.400 -0.175 0.000 2.211 249 K HA -0.197 4.127 4.320 0.006 0.000 0.203 249 K C 2.161 178.675 176.600 -0.143 0.000 1.050 249 K CA 1.382 57.595 56.287 -0.122 0.000 0.945 249 K CB -0.001 32.445 32.500 -0.091 0.000 0.732 249 K HN 0.556 nan 8.250 nan 0.000 0.451 250 E N -0.093 119.964 120.200 -0.237 0.000 2.047 250 E HA -0.190 4.164 4.350 0.006 0.000 0.191 250 E C 1.449 177.998 176.600 -0.085 0.000 0.987 250 E CA 1.176 57.456 56.400 -0.200 0.000 0.799 250 E CB 0.023 29.522 29.700 -0.335 0.000 0.752 250 E HN 0.243 nan 8.360 nan 0.000 0.449 251 Y N -0.118 120.001 120.300 -0.302 0.000 2.373 251 Y HA 0.105 4.651 4.550 -0.006 0.000 0.293 251 Y C 2.152 177.874 175.900 -0.296 0.000 1.129 251 Y CA 0.602 58.452 58.100 -0.417 0.000 1.226 251 Y CB -0.858 36.952 38.460 -1.083 0.000 1.000 251 Y HN 0.168 nan 8.280 nan 0.000 0.549 252 A N 0.017 122.797 122.820 -0.067 0.000 2.066 252 A HA -0.113 4.211 4.320 0.006 0.000 0.218 252 A C 1.954 179.546 177.584 0.014 0.000 1.157 252 A CA 1.395 53.443 52.037 0.018 0.000 0.670 252 A CB -0.337 18.681 19.000 0.030 0.000 0.804 252 A HN 0.341 nan 8.150 nan 0.000 0.453 253 N N -0.299 118.403 118.700 0.002 0.000 2.387 253 N HA 0.008 4.752 4.740 0.006 0.000 0.176 253 N C -0.442 175.077 175.510 0.016 0.000 1.022 253 N CA 0.658 53.711 53.050 0.005 0.000 0.883 253 N CB 0.190 38.673 38.487 -0.006 0.000 1.019 253 N HN 0.351 nan 8.380 nan 0.000 0.435 254 D N 0.305 120.730 120.400 0.041 0.000 2.469 254 D HA 0.126 4.770 4.640 0.006 0.000 0.251 254 D C 0.289 176.633 176.300 0.073 0.000 1.173 254 D CA -0.219 53.809 54.000 0.047 0.000 0.882 254 D CB 1.635 42.474 40.800 0.065 0.000 1.129 254 D HN -0.062 nan 8.370 nan 0.000 0.549 255 Q N 2.496 122.296 119.800 0.000 0.000 2.172 255 Q HA -0.079 4.265 4.340 0.006 0.000 0.200 255 Q C 0.671 176.580 176.000 -0.153 0.000 0.964 255 Q CA 1.058 56.833 55.803 -0.047 0.000 0.855 255 Q CB 0.439 29.038 28.738 -0.231 0.000 0.918 255 Q HN 0.538 nan 8.270 nan 0.000 0.444 256 D N 0.421 120.742 120.400 -0.131 0.000 2.097 256 D HA -0.192 4.452 4.640 0.006 0.000 0.195 256 D C 1.753 178.081 176.300 0.048 0.000 0.989 256 D CA 1.175 55.136 54.000 -0.065 0.000 0.827 256 D CB 0.020 40.803 40.800 -0.028 0.000 0.966 256 D HN 0.080 nan 8.370 nan 0.000 0.456 257 K N 0.779 121.224 120.400 0.075 0.000 2.057 257 K HA -0.162 4.162 4.320 0.006 0.000 0.207 257 K C 1.920 178.562 176.600 0.071 0.000 1.049 257 K CA 0.715 57.075 56.287 0.122 0.000 0.931 257 K CB -0.554 32.064 32.500 0.197 0.000 0.714 257 K HN 0.051 nan 8.250 nan 0.000 0.440 258 F N -0.063 119.791 119.950 -0.159 0.000 2.186 258 F HA -0.031 4.500 4.527 0.006 0.000 0.299 258 F C 1.449 177.288 175.800 0.065 0.000 1.090 258 F CA 1.060 58.792 58.000 -0.447 0.000 1.307 258 F CB -0.388 38.387 39.000 -0.375 0.000 1.019 258 F HN -0.018 nan 8.300 nan 0.000 0.489 259 F N 1.123 120.850 119.950 -0.372 0.000 2.325 259 F HA -0.010 4.517 4.527 0.001 0.000 0.299 259 F C 2.227 177.927 175.800 -0.168 0.000 1.090 259 F CA 0.984 58.787 58.000 -0.328 0.000 1.392 259 F CB -0.758 38.157 39.000 -0.142 0.000 1.053 259 F HN 0.010 nan 8.300 nan 0.000 0.521 260 K N -0.438 120.010 120.400 0.079 0.000 2.166 260 K HA -0.063 4.261 4.320 0.006 0.000 0.201 260 K C 1.428 178.044 176.600 0.028 0.000 1.052 260 K CA 1.084 57.401 56.287 0.050 0.000 0.969 260 K CB -0.052 32.484 32.500 0.060 0.000 0.761 260 K HN 0.080 nan 8.250 nan 0.000 0.459 261 D N 0.593 121.008 120.400 0.025 0.000 2.162 261 D HA -0.112 4.532 4.640 0.006 0.000 0.203 261 D C 1.564 177.894 176.300 0.050 0.000 0.967 261 D CA 0.706 54.739 54.000 0.055 0.000 0.840 261 D CB -0.193 40.681 40.800 0.124 0.000 0.972 261 D HN 0.050 nan 8.370 nan 0.000 0.482 262 F N 1.933 121.805 119.950 -0.129 0.000 2.102 262 F HA -0.240 4.298 4.527 0.020 0.000 0.298 262 F C 2.505 178.264 175.800 -0.068 0.000 1.105 262 F CA 1.946 59.876 58.000 -0.117 0.000 1.239 262 F CB -0.234 38.578 39.000 -0.314 0.000 0.991 262 F HN -0.036 nan 8.300 nan 0.000 0.474 263 S N -0.040 115.641 115.700 -0.031 0.000 2.382 263 S HA -0.227 4.247 4.470 0.006 0.000 0.228 263 S C 2.036 176.592 174.600 -0.072 0.000 1.027 263 S CA 1.353 59.514 58.200 -0.065 0.000 0.991 263 S CB -0.684 62.500 63.200 -0.027 0.000 0.823 263 S HN 0.508 nan 8.310 nan 0.000 0.469 264 K N 1.241 121.610 120.400 -0.052 0.000 2.025 264 K HA 0.098 4.422 4.320 0.006 0.000 0.207 264 K C 2.620 179.182 176.600 -0.063 0.000 1.049 264 K CA 1.190 57.450 56.287 -0.044 0.000 0.933 264 K CB -0.538 31.954 32.500 -0.014 0.000 0.714 264 K HN 0.506 nan 8.250 nan 0.000 0.438 265 A N 0.814 123.588 122.820 -0.076 0.000 1.898 265 A HA -0.156 4.168 4.320 0.006 0.000 0.216 265 A C 1.968 179.481 177.584 -0.118 0.000 1.181 265 A CA 1.086 53.077 52.037 -0.077 0.000 0.620 265 A CB -0.641 18.327 19.000 -0.054 0.000 0.819 265 A HN 0.302 nan 8.150 nan 0.000 0.442 266 F N 0.731 120.390 119.950 -0.486 0.000 2.171 266 F HA -0.100 4.423 4.527 -0.006 0.000 0.300 266 F C 2.214 177.877 175.800 -0.228 0.000 1.090 266 F CA 1.843 59.536 58.000 -0.511 0.000 1.293 266 F CB -0.220 38.201 39.000 -0.965 0.000 1.013 266 F HN 0.451 nan 8.300 nan 0.000 0.486 267 E N 0.278 120.392 120.200 -0.143 0.000 2.047 267 E HA -0.289 4.065 4.350 0.006 0.000 0.191 267 E C 2.326 178.824 176.600 -0.170 0.000 0.987 267 E CA 1.369 57.679 56.400 -0.149 0.000 0.799 267 E CB -0.245 29.399 29.700 -0.093 0.000 0.752 267 E HN 0.408 nan 8.360 nan 0.000 0.449 268 K N 0.586 120.909 120.400 -0.128 0.000 2.147 268 K HA -0.133 4.191 4.320 0.006 0.000 0.205 268 K C 2.270 178.796 176.600 -0.123 0.000 1.049 268 K CA 0.859 57.084 56.287 -0.104 0.000 0.936 268 K CB -0.121 32.347 32.500 -0.053 0.000 0.722 268 K HN 0.213 nan 8.250 nan 0.000 0.446 269 L N 0.962 122.112 121.223 -0.123 0.000 2.056 269 L HA -0.132 4.212 4.340 0.006 0.000 0.207 269 L C 2.036 178.818 176.870 -0.147 0.000 1.078 269 L CA 1.262 56.057 54.840 -0.075 0.000 0.749 269 L CB -0.121 41.924 42.059 -0.023 0.000 0.901 269 L HN 0.323 nan 8.230 nan 0.000 0.433 270 L N -1.094 119.982 121.223 -0.246 0.000 2.313 270 L HA -0.105 4.239 4.340 0.006 0.000 0.214 270 L C 1.795 178.573 176.870 -0.153 0.000 1.119 270 L CA 0.652 55.371 54.840 -0.201 0.000 0.809 270 L CB -0.209 41.702 42.059 -0.246 0.000 0.933 270 L HN 0.242 nan 8.230 nan 0.000 0.449 271 E N -0.527 119.575 120.200 -0.164 0.000 2.474 271 E HA 0.041 4.395 4.350 0.006 0.000 0.195 271 E C -0.050 176.411 176.600 -0.232 0.000 1.039 271 E CA -0.343 56.002 56.400 -0.093 0.000 0.881 271 E CB 0.247 29.942 29.700 -0.008 0.000 0.970 271 E HN 0.316 nan 8.360 nan 0.000 0.486 272 N N 0.846 119.285 118.700 -0.435 0.000 2.440 272 N HA 0.014 4.758 4.740 0.006 0.000 0.265 272 N C 0.815 175.598 175.510 -1.212 0.000 1.239 272 N CA 1.110 53.587 53.050 -0.956 0.000 0.909 272 N CB 1.127 38.904 38.487 -1.184 0.000 1.066 272 N HN 0.320 nan 8.380 nan 0.000 0.474 273 G N 1.764 109.952 108.800 -1.020 0.000 2.175 273 G HA2 -0.247 3.717 3.960 0.006 0.000 0.244 273 G HA3 -0.247 3.717 3.960 0.006 0.000 0.244 273 G C 0.027 174.786 174.900 -0.234 0.000 0.982 273 G CA -0.174 44.685 45.100 -0.401 0.000 0.641 273 G HN 0.540 nan 8.290 nan 0.000 0.527 274 I N 1.505 121.854 120.570 -0.368 0.000 2.412 274 I HA 0.482 4.656 4.170 0.006 0.000 0.296 274 I C 0.045 175.767 176.117 -0.657 0.000 0.987 274 I CA -0.736 60.251 61.300 -0.521 0.000 1.180 274 I CB 2.078 39.705 38.000 -0.620 0.000 1.340 274 I HN -0.022 nan 8.210 nan 0.000 0.455 275 T N 5.829 120.027 114.554 -0.594 0.000 2.758 275 T HA 0.486 4.840 4.350 0.006 0.000 0.285 275 T C -0.546 173.844 174.700 -0.516 0.000 0.981 275 T CA -0.290 61.555 62.100 -0.426 0.000 0.965 275 T CB 0.224 68.961 68.868 -0.219 0.000 0.927 275 T HN 0.106 nan 8.240 nan 0.000 0.448 276 F N 4.002 123.912 119.950 -0.067 0.000 2.361 276 F HA 0.407 4.935 4.527 0.000 0.000 0.364 276 F C -1.812 173.955 175.800 -0.055 0.000 1.120 276 F CA -2.599 55.359 58.000 -0.070 0.000 1.102 276 F CB 0.292 39.224 39.000 -0.113 0.000 1.183 276 F HN 0.338 nan 8.300 nan 0.000 0.476 277 P HA 0.098 nan 4.420 nan 0.000 0.269 277 P C 0.731 178.064 177.300 0.055 0.000 1.215 277 P CA -0.451 62.681 63.100 0.053 0.000 0.780 277 P CB 0.866 32.591 31.700 0.041 0.000 0.898 278 K N 1.140 121.558 120.400 0.029 0.000 2.442 278 K HA -0.176 4.148 4.320 0.006 0.000 0.199 278 K C 0.747 177.350 176.600 0.006 0.000 1.044 278 K CA 1.497 57.792 56.287 0.013 0.000 0.941 278 K CB -0.152 32.350 32.500 0.004 0.000 0.759 278 K HN 0.559 nan 8.250 nan 0.000 0.472 279 D N -0.483 119.927 120.400 0.016 0.000 2.347 279 D HA -0.008 4.636 4.640 0.006 0.000 0.213 279 D C 0.321 176.630 176.300 0.014 0.000 0.985 279 D CA 0.021 54.030 54.000 0.015 0.000 0.879 279 D CB 0.008 40.822 40.800 0.024 0.000 0.919 279 D HN 0.086 nan 8.370 nan 0.000 0.526 280 A N 1.749 124.579 122.820 0.016 0.000 2.531 280 A HA 0.356 4.680 4.320 0.006 0.000 0.236 280 A C -1.622 175.922 177.584 -0.067 0.000 1.062 280 A CA -0.912 51.124 52.037 -0.001 0.000 0.760 280 A CB -0.274 18.743 19.000 0.029 0.000 0.995 280 A HN 0.209 nan 8.150 nan 0.000 0.501 281 P HA 0.136 nan 4.420 nan 0.000 0.272 281 P C 0.070 177.191 177.300 -0.298 0.000 1.223 281 P CA -0.271 62.755 63.100 -0.123 0.000 0.784 281 P CB 0.703 32.400 31.700 -0.005 0.000 0.923 282 S N 2.294 117.843 115.700 -0.251 0.000 2.563 282 S HA 0.141 4.615 4.470 0.006 0.000 0.284 282 S C -1.875 172.420 174.600 -0.508 0.000 1.331 282 S CA -0.834 57.181 58.200 -0.307 0.000 1.047 282 S CB -0.590 62.492 63.200 -0.197 0.000 0.859 282 S HN 0.383 nan 8.310 nan 0.000 0.514 283 P HA 0.058 nan 4.420 nan 0.000 0.265 283 P C -0.819 176.189 177.300 -0.487 0.000 1.193 283 P CA 0.032 62.757 63.100 -0.625 0.000 0.765 283 P CB 0.075 31.503 31.700 -0.453 0.000 0.823 284 F N 2.541 122.315 119.950 -0.294 0.000 2.399 284 F HA 0.300 4.835 4.527 0.012 0.000 0.342 284 F C 1.111 176.587 175.800 -0.539 0.000 1.106 284 F CA -0.589 57.133 58.000 -0.464 0.000 1.196 284 F CB 0.197 38.878 39.000 -0.532 0.000 1.163 284 F HN 0.117 nan 8.300 nan 0.000 0.547 285 I N 4.521 124.899 120.570 -0.321 0.000 2.390 285 I HA 0.218 4.392 4.170 0.006 0.000 0.283 285 I C -0.691 175.310 176.117 -0.194 0.000 1.016 285 I CA -0.558 60.609 61.300 -0.222 0.000 1.151 285 I CB 0.671 38.594 38.000 -0.128 0.000 1.293 285 I HN 0.321 nan 8.210 nan 0.000 0.458 286 F N 5.131 125.130 119.950 0.082 0.000 2.389 286 F HA 0.328 4.859 4.527 0.008 0.000 0.337 286 F C 1.126 176.777 175.800 -0.248 0.000 1.112 286 F CA -0.430 57.492 58.000 -0.130 0.000 1.192 286 F CB 0.677 39.316 39.000 -0.601 0.000 1.185 286 F HN 0.207 nan 8.300 nan 0.000 0.552 287 K N 1.354 121.727 120.400 -0.045 0.000 2.205 287 K HA 0.268 4.592 4.320 0.006 0.000 0.279 287 K C 0.274 176.802 176.600 -0.119 0.000 1.027 287 K CA -0.440 55.821 56.287 -0.043 0.000 0.932 287 K CB 1.114 33.625 32.500 0.018 0.000 1.032 287 K HN 0.804 nan 8.250 nan 0.000 0.466 288 T N -0.745 113.844 114.554 0.057 0.000 2.726 288 T HA 0.135 4.489 4.350 0.006 0.000 0.294 288 T C 1.674 176.482 174.700 0.180 0.000 1.013 288 T CA -0.606 61.623 62.100 0.215 0.000 0.996 288 T CB 0.431 69.408 68.868 0.182 0.000 1.016 288 T HN 0.450 nan 8.240 nan 0.000 0.529 289 L N -0.202 121.142 121.223 0.201 0.000 2.141 289 L HA -0.012 4.332 4.340 0.006 0.000 0.209 289 L C 2.988 179.913 176.870 0.092 0.000 1.094 289 L CA 1.749 56.668 54.840 0.132 0.000 0.763 289 L CB -0.687 41.437 42.059 0.109 0.000 0.908 289 L HN 0.890 nan 8.230 nan 0.000 0.437 290 E N 0.869 121.124 120.200 0.092 0.000 2.110 290 E HA -0.237 4.117 4.350 0.006 0.000 0.193 290 E C 1.834 178.472 176.600 0.064 0.000 0.988 290 E CA 1.219 57.662 56.400 0.073 0.000 0.804 290 E CB 0.121 29.866 29.700 0.074 0.000 0.745 290 E HN 0.467 nan 8.360 nan 0.000 0.458 291 E N -0.221 120.020 120.200 0.068 0.000 2.347 291 E HA -0.108 4.246 4.350 0.006 0.000 0.196 291 E C 1.219 177.848 176.600 0.048 0.000 1.008 291 E CA 0.490 56.924 56.400 0.056 0.000 0.852 291 E CB 0.178 29.911 29.700 0.055 0.000 0.783 291 E HN 0.359 nan 8.360 nan 0.000 0.505 292 Q N -0.799 119.032 119.800 0.051 0.000 2.204 292 Q HA 0.164 4.508 4.340 0.006 0.000 0.209 292 Q C 0.720 176.744 176.000 0.039 0.000 0.861 292 Q CA 0.258 56.086 55.803 0.042 0.000 0.971 292 Q CB 1.270 30.033 28.738 0.042 0.000 1.095 292 Q HN 0.351 nan 8.270 nan 0.000 0.486 293 G N 0.381 109.205 108.800 0.041 0.000 2.199 293 G HA2 -0.269 3.695 3.960 0.006 0.000 0.254 293 G HA3 -0.269 3.695 3.960 0.006 0.000 0.254 293 G C 0.217 175.140 174.900 0.039 0.000 0.982 293 G CA 0.057 45.179 45.100 0.037 0.000 0.632 293 G HN 0.271 nan 8.290 nan 0.000 0.529 294 L N 0.000 121.250 121.223 0.045 0.000 2.949 294 L HA 0.000 4.344 4.340 0.006 0.000 0.249 294 L CA 0.000 54.868 54.840 0.046 0.000 0.813 294 L CB 0.000 42.089 42.059 0.050 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502