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 2pcb_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 0.000 174.685 174.700 -0.026 0.000 1.109 1 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 1 T CB 0.000 68.854 68.868 -0.023 0.000 0.612 2 T N 3.283 117.821 114.554 -0.026 0.000 2.743 2 T HA 0.553 4.904 4.350 0.001 0.000 0.290 2 T C -2.197 172.480 174.700 -0.038 0.000 0.908 2 T CA -1.103 60.980 62.100 -0.030 0.000 1.092 2 T CB 0.197 69.050 68.868 -0.026 0.000 0.882 2 T HN 0.252 nan 8.240 nan 0.000 0.531 3 P HA 0.263 nan 4.420 nan 0.000 0.274 3 P C -0.507 176.742 177.300 -0.085 0.000 1.264 3 P CA -0.518 62.542 63.100 -0.066 0.000 0.795 3 P CB 0.329 31.983 31.700 -0.076 0.000 1.064 4 L N -1.263 119.886 121.223 -0.123 0.000 2.379 4 L HA 0.732 5.073 4.340 0.001 0.000 0.269 4 L C 0.073 176.743 176.870 -0.334 0.000 1.084 4 L CA -1.137 53.594 54.840 -0.182 0.000 0.802 4 L CB 0.964 42.934 42.059 -0.148 0.000 1.175 4 L HN 0.128 nan 8.230 nan 0.000 0.448 5 V N 0.155 119.863 119.914 -0.342 0.000 2.715 5 V HA 0.584 4.705 4.120 0.001 0.000 0.310 5 V C -1.038 174.737 176.094 -0.532 0.000 1.054 5 V CA -0.215 61.849 62.300 -0.394 0.000 0.928 5 V CB 1.717 33.416 31.823 -0.206 0.000 1.007 5 V HN 0.832 nan 8.190 nan 0.000 0.437 6 H N 5.191 124.036 119.070 -0.375 0.000 2.727 6 H HA 0.513 5.069 4.556 0.001 0.000 0.330 6 H C -0.382 174.606 175.328 -0.567 0.000 0.986 6 H CA -0.161 55.437 56.048 -0.749 0.000 1.251 6 H CB 1.639 30.449 29.762 -1.587 0.000 1.493 6 H HN 0.851 nan 8.280 nan 0.000 0.515 7 V N 1.310 121.113 119.914 -0.185 0.000 2.427 7 V HA 0.799 4.920 4.120 0.001 0.000 0.286 7 V C 0.592 176.737 176.094 0.084 0.000 1.034 7 V CA -0.649 61.594 62.300 -0.095 0.000 0.893 7 V CB 0.912 32.706 31.823 -0.048 0.000 0.982 7 V HN 0.905 nan 8.190 nan 0.000 0.452 8 A N 4.916 127.720 122.820 -0.027 0.000 2.475 8 A HA 0.649 4.969 4.320 0.001 0.000 0.239 8 A C 0.548 178.219 177.584 0.145 0.000 1.087 8 A CA 0.441 52.534 52.037 0.092 0.000 0.779 8 A CB -0.063 18.963 19.000 0.043 0.000 1.036 8 A HN 1.817 nan 8.150 nan 0.000 0.506 9 S N -0.667 115.128 115.700 0.158 0.000 2.584 9 S HA 0.354 4.824 4.470 0.001 0.000 0.282 9 S C -0.750 173.952 174.600 0.170 0.000 1.138 9 S CA -0.771 57.516 58.200 0.145 0.000 0.987 9 S CB 0.614 63.892 63.200 0.130 0.000 1.137 9 S HN 0.925 nan 8.310 nan 0.000 0.457 10 V N 2.782 122.805 119.914 0.181 0.000 2.673 10 V HA 0.080 4.200 4.120 0.001 0.000 0.303 10 V C 0.764 177.004 176.094 0.244 0.000 1.046 10 V CA -0.269 62.184 62.300 0.254 0.000 1.126 10 V CB -0.009 31.968 31.823 0.256 0.000 0.934 10 V HN 0.851 nan 8.190 nan 0.000 0.487 11 E N 4.276 124.689 120.200 0.355 0.000 2.383 11 E HA 0.028 4.379 4.350 0.001 0.000 0.257 11 E C -0.040 176.624 176.600 0.107 0.000 1.079 11 E CA -0.272 56.297 56.400 0.281 0.000 0.934 11 E CB -0.290 29.707 29.700 0.496 0.000 0.978 11 E HN 0.649 nan 8.360 nan 0.000 0.462 12 K N 1.725 122.174 120.400 0.081 0.000 2.386 12 K HA -0.099 4.221 4.320 0.001 0.000 0.255 12 K C 1.122 177.685 176.600 -0.061 0.000 1.134 12 K CA 0.846 57.147 56.287 0.023 0.000 1.203 12 K CB -0.680 31.833 32.500 0.021 0.000 0.768 12 K HN 0.891 nan 8.250 nan 0.000 0.501 13 G N 1.780 110.559 108.800 -0.034 0.000 2.166 13 G HA2 -0.344 3.617 3.960 0.001 0.000 0.260 13 G HA3 -0.344 3.617 3.960 0.001 0.000 0.260 13 G C -0.082 174.737 174.900 -0.135 0.000 0.986 13 G CA 0.242 45.301 45.100 -0.069 0.000 0.683 13 G HN 0.507 nan 8.290 nan 0.000 0.527 14 R N 0.551 120.961 120.500 -0.150 0.000 2.390 14 R HA 0.653 4.993 4.340 0.001 0.000 0.291 14 R C 0.766 177.092 176.300 0.043 0.000 1.070 14 R CA 0.603 56.537 56.100 -0.276 0.000 1.014 14 R CB 1.185 31.101 30.300 -0.639 0.000 1.007 14 R HN 0.281 nan 8.270 nan 0.000 0.466 15 S N 1.585 117.269 115.700 -0.027 0.000 2.745 15 S HA 0.135 4.606 4.470 0.001 0.000 0.292 15 S C 0.623 175.393 174.600 0.283 0.000 1.127 15 S CA -0.633 57.673 58.200 0.176 0.000 1.007 15 S CB 0.332 63.588 63.200 0.093 0.000 1.165 15 S HN 0.664 nan 8.310 nan 0.000 0.544 16 Y N 0.846 121.235 120.300 0.149 0.000 2.509 16 Y HA 0.145 4.695 4.550 0.001 0.000 0.293 16 Y C 1.661 177.569 175.900 0.014 0.000 1.133 16 Y CA 1.791 59.827 58.100 -0.107 0.000 1.283 16 Y CB -0.075 38.401 38.460 0.027 0.000 1.001 16 Y HN 0.706 nan 8.280 nan 0.000 0.555 17 E N 0.106 120.292 120.200 -0.023 0.000 2.299 17 E HA -0.052 4.298 4.350 0.001 0.000 0.193 17 E C 1.246 177.771 176.600 -0.125 0.000 0.998 17 E CA 1.197 57.549 56.400 -0.080 0.000 0.851 17 E CB 0.036 29.781 29.700 0.074 0.000 0.795 17 E HN 0.608 nan 8.360 nan 0.000 0.492 18 D N -0.646 119.670 120.400 -0.141 0.000 2.213 18 D HA -0.057 4.583 4.640 0.001 0.000 0.205 18 D C 1.046 177.250 176.300 -0.160 0.000 0.961 18 D CA 0.577 54.478 54.000 -0.165 0.000 0.853 18 D CB -0.093 40.460 40.800 -0.411 0.000 0.967 18 D HN 0.106 nan 8.370 nan 0.000 0.496 19 F N 0.831 120.720 119.950 -0.102 0.000 2.113 19 F HA -0.114 4.413 4.527 0.001 0.000 0.297 19 F C 2.497 178.030 175.800 -0.446 0.000 1.103 19 F CA 0.837 58.744 58.000 -0.155 0.000 1.248 19 F CB -0.548 38.439 39.000 -0.021 0.000 0.999 19 F HN -0.140 nan 8.300 nan 0.000 0.475 20 Q N 0.936 120.566 119.800 -0.283 0.000 2.197 20 Q HA -0.207 4.133 4.340 0.001 0.000 0.207 20 Q C 1.839 177.677 176.000 -0.271 0.000 0.984 20 Q CA 1.736 57.307 55.803 -0.388 0.000 0.869 20 Q CB -0.247 28.306 28.738 -0.308 0.000 0.906 20 Q HN 0.336 nan 8.270 nan 0.000 0.426 21 K N -1.243 119.019 120.400 -0.229 0.000 2.001 21 K HA -0.072 4.248 4.320 0.001 0.000 0.208 21 K C 2.011 178.330 176.600 -0.468 0.000 1.048 21 K CA 1.432 57.615 56.287 -0.172 0.000 0.932 21 K CB -0.196 32.314 32.500 0.017 0.000 0.715 21 K HN 0.034 nan 8.250 nan 0.000 0.437 22 V N 0.948 120.380 119.914 -0.803 0.000 2.252 22 V HA -0.312 3.808 4.120 0.001 0.000 0.249 22 V C 2.093 177.819 176.094 -0.613 0.000 1.056 22 V CA 1.968 63.615 62.300 -1.089 0.000 1.022 22 V CB -0.676 30.555 31.823 -0.987 0.000 0.641 22 V HN 0.275 nan 8.190 nan 0.000 0.445 23 Y N 1.667 121.546 120.300 -0.701 0.000 2.040 23 Y HA -0.358 4.193 4.550 0.001 0.000 0.275 23 Y C 2.424 178.098 175.900 -0.377 0.000 1.171 23 Y CA 2.372 60.090 58.100 -0.636 0.000 1.123 23 Y CB -0.779 37.151 38.460 -0.883 0.000 0.963 23 Y HN 0.358 nan 8.280 nan 0.000 0.493 24 N N -0.238 118.475 118.700 0.021 0.000 2.069 24 N HA -0.255 4.486 4.740 0.001 0.000 0.191 24 N C 2.016 177.488 175.510 -0.063 0.000 1.031 24 N CA 1.009 54.088 53.050 0.048 0.000 0.852 24 N CB -0.431 38.088 38.487 0.053 0.000 1.018 24 N HN 0.508 nan 8.380 nan 0.000 0.423 25 A N 1.424 124.185 122.820 -0.097 0.000 1.917 25 A HA -0.161 4.159 4.320 0.001 0.000 0.219 25 A C 2.111 179.623 177.584 -0.120 0.000 1.182 25 A CA 1.235 53.237 52.037 -0.058 0.000 0.633 25 A CB -0.714 18.319 19.000 0.054 0.000 0.819 25 A HN 0.239 nan 8.150 nan 0.000 0.448 26 I N -0.609 119.845 120.570 -0.193 0.000 2.394 26 I HA -0.214 3.957 4.170 0.001 0.000 0.251 26 I C 2.869 178.922 176.117 -0.106 0.000 1.136 26 I CA 0.962 62.175 61.300 -0.146 0.000 1.425 26 I CB -0.401 37.457 38.000 -0.237 0.000 1.079 26 I HN 0.369 nan 8.210 nan 0.000 0.425 27 A N 1.013 123.715 122.820 -0.196 0.000 1.968 27 A HA -0.066 4.254 4.320 0.001 0.000 0.217 27 A C 2.265 179.838 177.584 -0.017 0.000 1.169 27 A CA 1.064 53.021 52.037 -0.134 0.000 0.638 27 A CB -0.568 18.341 19.000 -0.151 0.000 0.812 27 A HN 0.338 nan 8.150 nan 0.000 0.446 28 L N -0.641 120.568 121.223 -0.022 0.000 2.056 28 L HA -0.128 4.212 4.340 0.001 0.000 0.207 28 L C 2.547 179.419 176.870 0.002 0.000 1.078 28 L CA 1.811 56.651 54.840 -0.000 0.000 0.749 28 L CB -0.322 41.735 42.059 -0.004 0.000 0.901 28 L HN 0.386 nan 8.230 nan 0.000 0.433 29 K N 0.502 120.878 120.400 -0.040 0.000 2.148 29 K HA -0.145 4.175 4.320 0.001 0.000 0.204 29 K C 2.138 178.826 176.600 0.146 0.000 1.050 29 K CA 1.007 57.242 56.287 -0.086 0.000 0.942 29 K CB -0.045 32.203 32.500 -0.421 0.000 0.724 29 K HN 0.227 nan 8.250 nan 0.000 0.446 30 L N 0.392 121.774 121.223 0.265 0.000 2.187 30 L HA -0.175 4.166 4.340 0.001 0.000 0.213 30 L C 2.672 179.677 176.870 0.225 0.000 1.100 30 L CA 1.141 56.182 54.840 0.335 0.000 0.765 30 L CB -0.189 41.974 42.059 0.173 0.000 0.904 30 L HN 0.239 nan 8.230 nan 0.000 0.437 31 R N -0.560 120.029 120.500 0.150 0.000 2.156 31 R HA -0.083 4.257 4.340 0.001 0.000 0.207 31 R C 2.031 178.402 176.300 0.119 0.000 1.040 31 R CA 0.480 56.651 56.100 0.118 0.000 1.013 31 R CB 0.237 30.585 30.300 0.081 0.000 0.931 31 R HN 0.318 nan 8.270 nan 0.000 0.465 32 E N 0.736 120.999 120.200 0.104 0.000 2.001 32 E HA -0.161 4.190 4.350 0.001 0.000 0.193 32 E C 0.215 176.893 176.600 0.130 0.000 0.994 32 E CA 1.572 58.022 56.400 0.083 0.000 0.815 32 E CB 0.070 29.786 29.700 0.027 0.000 0.770 32 E HN 0.192 nan 8.360 nan 0.000 0.453 33 D N 1.503 122.015 120.400 0.187 0.000 2.396 33 D HA -0.078 4.562 4.640 0.001 0.000 0.255 33 D C 0.024 176.515 176.300 0.317 0.000 1.224 33 D CA 0.322 54.500 54.000 0.297 0.000 0.894 33 D CB -0.358 40.695 40.800 0.422 0.000 0.939 33 D HN 0.296 nan 8.370 nan 0.000 0.506 34 D N -0.299 120.226 120.400 0.207 0.000 2.368 34 D HA -0.132 4.509 4.640 0.001 0.000 0.250 34 D C 1.008 177.290 176.300 -0.029 0.000 1.142 34 D CA 0.264 54.345 54.000 0.136 0.000 0.925 34 D CB -0.071 40.830 40.800 0.169 0.000 0.896 34 D HN 0.297 nan 8.370 nan 0.000 0.525 35 E N -0.912 119.233 120.200 -0.092 0.000 2.216 35 E HA -0.052 4.298 4.350 0.001 0.000 0.192 35 E C 0.099 176.428 176.600 -0.451 0.000 0.973 35 E CA -0.353 55.769 56.400 -0.464 0.000 0.851 35 E CB -0.011 29.534 29.700 -0.259 0.000 0.804 35 E HN 0.316 nan 8.360 nan 0.000 0.477 36 Y N 2.443 122.522 120.300 -0.368 0.000 3.073 36 Y HA -0.250 4.301 4.550 0.001 0.000 0.343 36 Y C 0.344 176.008 175.900 -0.393 0.000 1.274 36 Y CA 0.733 58.571 58.100 -0.435 0.000 1.554 36 Y CB 0.167 38.069 38.460 -0.930 0.000 1.250 36 Y HN 0.074 nan 8.280 nan 0.000 0.622 37 D N 4.838 124.629 120.400 -1.014 0.000 2.692 37 D HA -0.348 4.293 4.640 0.001 0.000 0.233 37 D C -0.241 175.856 176.300 -0.340 0.000 1.172 37 D CA 1.781 55.341 54.000 -0.733 0.000 0.636 37 D CB -1.377 38.849 40.800 -0.957 0.000 1.028 37 D HN 0.824 nan 8.370 nan 0.000 0.419 38 N N -0.612 117.924 118.700 -0.274 0.000 2.780 38 N HA -0.290 4.450 4.740 0.001 0.000 0.248 38 N C -0.498 175.059 175.510 0.078 0.000 1.102 38 N CA 0.781 53.783 53.050 -0.081 0.000 0.697 38 N CB -1.109 37.396 38.487 0.030 0.000 1.028 38 N HN 0.566 nan 8.380 nan 0.000 0.554 39 Y N -3.404 116.870 120.300 -0.043 0.000 4.716 39 Y HA -0.241 4.309 4.550 0.001 0.000 0.245 39 Y C 1.429 177.328 175.900 -0.002 0.000 1.061 39 Y CA 0.789 58.885 58.100 -0.006 0.000 2.094 39 Y CB -2.078 36.388 38.460 0.009 0.000 1.598 39 Y HN 0.351 nan 8.280 nan 0.000 0.687 40 I N -0.557 120.012 120.570 -0.002 0.000 2.400 40 I HA 0.180 4.350 4.170 0.001 0.000 0.248 40 I C 1.754 177.888 176.117 0.029 0.000 1.109 40 I CA 1.378 62.693 61.300 0.025 0.000 1.425 40 I CB -0.257 37.739 38.000 -0.007 0.000 1.094 40 I HN 0.532 nan 8.210 nan 0.000 0.425 41 G N -0.202 108.582 108.800 -0.025 0.000 2.610 41 G HA2 -0.271 3.689 3.960 0.001 0.000 0.304 41 G HA3 -0.271 3.689 3.960 0.001 0.000 0.304 41 G C -0.299 174.569 174.900 -0.054 0.000 1.309 41 G CA -0.248 44.844 45.100 -0.014 0.000 0.906 41 G HN 0.133 nan 8.290 nan 0.000 0.521 42 Y N 1.624 121.907 120.300 -0.028 0.000 2.511 42 Y HA 0.255 4.806 4.550 0.001 0.000 0.279 42 Y C 2.813 178.553 175.900 -0.268 0.000 1.157 42 Y CA 1.380 59.306 58.100 -0.290 0.000 1.300 42 Y CB -0.157 37.723 38.460 -0.966 0.000 1.052 42 Y HN 0.842 nan 8.280 nan 0.000 0.529 43 G N 2.058 110.832 108.800 -0.043 0.000 2.672 43 G HA2 -0.306 3.655 3.960 0.001 0.000 0.218 43 G HA3 -0.306 3.655 3.960 0.001 0.000 0.218 43 G C -0.531 174.361 174.900 -0.013 0.000 1.238 43 G CA 1.299 46.371 45.100 -0.046 0.000 0.791 43 G HN 0.259 nan 8.290 nan 0.000 0.606 44 P HA -0.144 nan 4.420 nan 0.000 0.214 44 P C 2.177 179.524 177.300 0.079 0.000 1.169 44 P CA 1.517 64.659 63.100 0.071 0.000 0.908 44 P CB -0.474 31.290 31.700 0.105 0.000 0.791 45 V N -0.984 118.984 119.914 0.090 0.000 2.568 45 V HA -0.232 3.889 4.120 0.001 0.000 0.253 45 V C 2.152 178.251 176.094 0.010 0.000 1.072 45 V CA 1.716 64.058 62.300 0.071 0.000 1.084 45 V CB -1.083 30.803 31.823 0.106 0.000 0.676 45 V HN -0.022 nan 8.190 nan 0.000 0.469 46 L N -1.155 120.054 121.223 -0.025 0.000 2.068 46 L HA -0.039 4.301 4.340 0.001 0.000 0.204 46 L C 2.469 179.375 176.870 0.060 0.000 1.076 46 L CA 1.150 55.966 54.840 -0.040 0.000 0.753 46 L CB -0.724 41.260 42.059 -0.125 0.000 0.910 46 L HN 0.150 nan 8.230 nan 0.000 0.439 47 V N 0.276 120.230 119.914 0.066 0.000 2.527 47 V HA -0.329 3.791 4.120 0.001 0.000 0.255 47 V C 2.558 178.798 176.094 0.244 0.000 1.081 47 V CA 1.924 64.309 62.300 0.141 0.000 1.092 47 V CB -0.763 31.070 31.823 0.017 0.000 0.673 47 V HN 0.453 nan 8.190 nan 0.000 0.470 48 R N -0.811 119.798 120.500 0.181 0.000 2.280 48 R HA 0.053 4.393 4.340 0.001 0.000 0.195 48 R C 1.999 178.353 176.300 0.090 0.000 0.935 48 R CA 0.291 56.539 56.100 0.248 0.000 1.033 48 R CB 0.058 30.455 30.300 0.162 0.000 0.964 48 R HN 0.472 nan 8.270 nan 0.000 0.489 49 L N 0.666 121.884 121.223 -0.008 0.000 2.131 49 L HA 0.124 4.464 4.340 0.001 0.000 0.206 49 L C 2.160 179.009 176.870 -0.035 0.000 1.087 49 L CA 1.825 56.555 54.840 -0.182 0.000 0.767 49 L CB -0.554 41.331 42.059 -0.290 0.000 0.917 49 L HN 0.123 nan 8.230 nan 0.000 0.441 50 A N 0.280 123.179 122.820 0.132 0.000 1.896 50 A HA -0.316 4.004 4.320 0.001 0.000 0.220 50 A C 2.269 180.044 177.584 0.320 0.000 1.206 50 A CA 2.483 54.665 52.037 0.240 0.000 0.647 50 A CB -1.563 17.689 19.000 0.420 0.000 0.828 50 A HN 0.825 nan 8.150 nan 0.000 0.455 51 W N -0.341 121.114 121.300 0.259 0.000 2.444 51 W HA -0.117 4.544 4.660 0.001 0.000 0.308 51 W C 1.907 178.606 176.519 0.299 0.000 1.183 51 W CA 1.497 59.035 57.345 0.322 0.000 1.340 51 W CB -0.913 28.797 29.460 0.416 0.000 1.138 51 W HN 0.573 nan 8.180 nan 0.000 0.510 52 H N 1.484 120.333 119.070 -0.367 0.000 2.460 52 H HA -0.206 4.350 4.556 0.001 0.000 0.297 52 H C 2.255 177.440 175.328 -0.239 0.000 1.103 52 H CA 2.104 57.852 56.048 -0.500 0.000 1.292 52 H CB -0.081 29.450 29.762 -0.386 0.000 1.376 52 H HN 0.388 nan 8.280 nan 0.000 0.531 53 I N -2.089 118.473 120.570 -0.013 0.000 2.500 53 I HA -0.064 4.106 4.170 0.001 0.000 0.252 53 I C 2.174 178.353 176.117 0.103 0.000 1.142 53 I CA 0.891 62.219 61.300 0.047 0.000 1.451 53 I CB -0.029 38.008 38.000 0.061 0.000 1.093 53 I HN -0.090 nan 8.210 nan 0.000 0.430 54 S N 1.635 117.408 115.700 0.121 0.000 2.377 54 S HA 0.049 4.519 4.470 0.001 0.000 0.223 54 S C 2.022 176.740 174.600 0.196 0.000 1.030 54 S CA 1.137 59.431 58.200 0.156 0.000 0.970 54 S CB -0.636 62.688 63.200 0.207 0.000 0.830 54 S HN 0.710 nan 8.310 nan 0.000 0.473 55 G N 1.557 110.434 108.800 0.129 0.000 2.535 55 G HA2 -0.145 3.815 3.960 0.001 0.000 0.218 55 G HA3 -0.145 3.815 3.960 0.001 0.000 0.218 55 G C 1.249 176.191 174.900 0.070 0.000 1.122 55 G CA 1.377 46.514 45.100 0.061 0.000 0.769 55 G HN 0.618 nan 8.290 nan 0.000 0.549 56 T N -3.442 111.161 114.554 0.082 0.000 3.219 56 T HA 0.079 4.430 4.350 0.001 0.000 0.249 56 T C 0.613 175.430 174.700 0.195 0.000 1.099 56 T CA -0.748 61.417 62.100 0.109 0.000 0.988 56 T CB -0.086 68.841 68.868 0.099 0.000 0.999 56 T HN 0.250 nan 8.240 nan 0.000 0.550 57 W N 2.261 123.578 121.300 0.027 0.000 2.126 57 W HA 0.475 5.136 4.660 0.001 0.000 0.346 57 W C -0.612 175.889 176.519 -0.031 0.000 1.279 57 W CA -0.333 57.024 57.345 0.019 0.000 1.259 57 W CB 0.629 30.108 29.460 0.031 0.000 1.133 57 W HN -0.005 nan 8.180 nan 0.000 0.592 58 D N 3.639 123.609 120.400 -0.717 0.000 2.386 58 D HA 0.056 4.697 4.640 0.001 0.000 0.247 58 D C 0.733 176.242 176.300 -1.318 0.000 1.336 58 D CA -0.361 53.204 54.000 -0.725 0.000 0.976 58 D CB 1.154 41.772 40.800 -0.304 0.000 1.257 58 D HN 0.578 nan 8.370 nan 0.000 0.570 59 K N 1.836 121.262 120.400 -1.623 0.000 2.442 59 K HA -0.142 4.179 4.320 0.001 0.000 0.198 59 K C 0.606 176.739 176.600 -0.778 0.000 1.044 59 K CA 1.112 56.518 56.287 -1.468 0.000 0.948 59 K CB -0.123 31.806 32.500 -0.951 0.000 0.762 59 K HN 0.400 nan 8.250 nan 0.000 0.472 60 H N 1.448 120.252 119.070 -0.443 0.000 2.363 60 H HA -0.074 4.483 4.556 0.001 0.000 0.301 60 H C 1.137 176.340 175.328 -0.208 0.000 1.074 60 H CA 1.641 57.537 56.048 -0.254 0.000 1.354 60 H CB 0.088 29.737 29.762 -0.189 0.000 1.397 60 H HN 0.630 nan 8.280 nan 0.000 0.516 61 D N -1.760 118.560 120.400 -0.133 0.000 2.500 61 D HA -0.008 4.633 4.640 0.001 0.000 0.217 61 D C -0.075 176.154 176.300 -0.118 0.000 1.159 61 D CA -0.140 53.806 54.000 -0.091 0.000 0.828 61 D CB -0.295 40.478 40.800 -0.045 0.000 1.039 61 D HN 0.147 nan 8.370 nan 0.000 0.512 62 N N 0.615 119.176 118.700 -0.232 0.000 2.756 62 N HA -0.163 4.577 4.740 0.001 0.000 0.248 62 N C -1.060 174.511 175.510 0.102 0.000 1.062 62 N CA 1.274 54.280 53.050 -0.073 0.000 0.696 62 N CB -1.832 36.668 38.487 0.022 0.000 0.946 62 N HN 0.569 nan 8.380 nan 0.000 0.548 63 T N -2.419 112.136 114.554 0.002 0.000 2.932 63 T HA 0.834 5.185 4.350 0.001 0.000 0.289 63 T C 1.021 175.846 174.700 0.209 0.000 1.039 63 T CA 0.281 62.468 62.100 0.146 0.000 1.024 63 T CB 1.857 70.766 68.868 0.069 0.000 1.090 63 T HN 1.299 nan 8.240 nan 0.000 0.496 64 G N -0.031 108.918 108.800 0.247 0.000 2.642 64 G HA2 0.377 4.337 3.960 0.001 0.000 0.231 64 G HA3 0.377 4.337 3.960 0.001 0.000 0.231 64 G C 0.336 175.451 174.900 0.359 0.000 1.338 64 G CA 0.173 45.424 45.100 0.253 0.000 0.883 64 G HN 2.781 nan 8.290 nan 0.000 0.570 65 G N -2.925 106.060 108.800 0.308 0.000 2.466 65 G HA2 0.380 4.340 3.960 0.001 0.000 0.316 65 G HA3 0.380 4.340 3.960 0.001 0.000 0.316 65 G C 1.106 176.102 174.900 0.161 0.000 1.270 65 G CA 1.278 46.514 45.100 0.228 0.000 0.982 65 G HN 2.497 nan 8.290 nan 0.000 0.506 66 S N -1.590 114.174 115.700 0.107 0.000 2.503 66 S HA 0.141 4.611 4.470 0.001 0.000 0.217 66 S C 1.815 176.493 174.600 0.129 0.000 0.999 66 S CA 1.339 59.617 58.200 0.130 0.000 0.914 66 S CB -0.115 63.145 63.200 0.100 0.000 0.782 66 S HN 1.145 nan 8.310 nan 0.000 0.520 67 Y N 2.978 123.238 120.300 -0.066 0.000 2.049 67 Y HA 0.039 4.590 4.550 0.001 0.000 0.277 67 Y C 2.509 178.370 175.900 -0.065 0.000 1.143 67 Y CA 1.913 59.932 58.100 -0.134 0.000 1.115 67 Y CB -1.003 37.226 38.460 -0.386 0.000 0.975 67 Y HN 0.327 nan 8.280 nan 0.000 0.487 68 G N -1.151 107.693 108.800 0.073 0.000 2.534 68 G HA2 0.039 4.000 3.960 0.001 0.000 0.217 68 G HA3 0.039 4.000 3.960 0.001 0.000 0.217 68 G C 1.168 176.128 174.900 0.100 0.000 1.128 68 G CA 0.433 45.579 45.100 0.076 0.000 0.784 68 G HN 0.960 nan 8.290 nan 0.000 0.542 69 G N 0.480 109.368 108.800 0.147 0.000 2.371 69 G HA2 -0.257 3.703 3.960 0.001 0.000 0.299 69 G HA3 -0.257 3.703 3.960 0.001 0.000 0.299 69 G C 1.050 176.131 174.900 0.301 0.000 1.014 69 G CA 1.170 46.421 45.100 0.253 0.000 1.097 69 G HN 0.986 nan 8.290 nan 0.000 0.512 70 T N -2.970 111.789 114.554 0.342 0.000 3.055 70 T HA -0.085 4.265 4.350 0.001 0.000 0.265 70 T C 1.814 176.732 174.700 0.364 0.000 1.111 70 T CA 1.319 63.679 62.100 0.434 0.000 1.118 70 T CB -0.091 69.009 68.868 0.386 0.000 0.909 70 T HN 0.703 nan 8.240 nan 0.000 0.501 71 Y N 3.609 124.056 120.300 0.245 0.000 2.298 71 Y HA -0.187 4.363 4.550 0.001 0.000 0.287 71 Y C 2.328 178.327 175.900 0.164 0.000 1.164 71 Y CA 1.309 59.509 58.100 0.166 0.000 1.229 71 Y CB -0.348 38.117 38.460 0.008 0.000 0.977 71 Y HN 0.257 nan 8.280 nan 0.000 0.538 72 R N -0.772 119.787 120.500 0.097 0.000 2.339 72 R HA -0.004 4.336 4.340 0.001 0.000 0.199 72 R C -1.005 175.050 176.300 -0.408 0.000 1.018 72 R CA 0.261 56.268 56.100 -0.154 0.000 1.036 72 R CB -0.790 29.446 30.300 -0.107 0.000 0.899 72 R HN 0.223 nan 8.270 nan 0.000 0.473 73 F N 1.344 121.233 119.950 -0.103 0.000 2.532 73 F HA 0.311 4.838 4.527 0.001 0.000 0.321 73 F C 1.153 176.887 175.800 -0.110 0.000 1.089 73 F CA -1.638 56.304 58.000 -0.097 0.000 0.926 73 F CB 2.041 41.033 39.000 -0.012 0.000 1.168 73 F HN -0.217 nan 8.300 nan 0.000 0.459 74 K N 1.136 121.586 120.400 0.084 0.000 2.107 74 K HA -0.286 4.035 4.320 0.001 0.000 0.211 74 K C 1.747 178.402 176.600 0.091 0.000 1.049 74 K CA 2.015 58.334 56.287 0.053 0.000 0.927 74 K CB -0.164 32.354 32.500 0.031 0.000 0.714 74 K HN 0.590 nan 8.250 nan 0.000 0.452 75 K N 1.388 121.840 120.400 0.086 0.000 1.985 75 K HA -0.239 4.082 4.320 0.001 0.000 0.210 75 K C 2.276 178.924 176.600 0.080 0.000 1.047 75 K CA 2.001 58.331 56.287 0.070 0.000 0.932 75 K CB -0.116 32.415 32.500 0.051 0.000 0.716 75 K HN 0.343 nan 8.250 nan 0.000 0.439 76 E N -0.288 119.974 120.200 0.103 0.000 2.023 76 E HA -0.223 4.128 4.350 0.001 0.000 0.196 76 E C 1.968 178.594 176.600 0.043 0.000 1.003 76 E CA 1.547 58.009 56.400 0.103 0.000 0.809 76 E CB -0.301 29.499 29.700 0.167 0.000 0.755 76 E HN 0.331 nan 8.360 nan 0.000 0.449 77 F N 1.891 121.675 119.950 -0.277 0.000 2.085 77 F HA -0.279 4.248 4.527 0.000 0.000 0.299 77 F C 1.666 177.339 175.800 -0.211 0.000 1.096 77 F CA 1.838 59.530 58.000 -0.513 0.000 1.227 77 F CB -0.076 38.559 39.000 -0.609 0.000 0.983 77 F HN 0.090 nan 8.300 nan 0.000 0.482 78 N N 0.473 119.212 118.700 0.065 0.000 2.322 78 N HA -0.033 4.707 4.740 0.001 0.000 0.194 78 N C -0.345 175.163 175.510 -0.004 0.000 1.126 78 N CA 0.300 53.359 53.050 0.016 0.000 0.845 78 N CB -0.715 37.819 38.487 0.079 0.000 0.976 78 N HN 0.344 nan 8.380 nan 0.000 0.475 79 D N 1.622 122.023 120.400 0.002 0.000 2.493 79 D HA 0.016 4.656 4.640 0.001 0.000 0.240 79 D C -1.568 174.737 176.300 0.008 0.000 1.142 79 D CA -1.419 52.592 54.000 0.018 0.000 0.872 79 D CB 1.292 42.113 40.800 0.034 0.000 1.173 79 D HN 0.003 nan 8.370 nan 0.000 0.467 80 P HA -0.052 nan 4.420 nan 0.000 0.225 80 P C 1.002 178.328 177.300 0.044 0.000 1.148 80 P CA 0.604 63.719 63.100 0.024 0.000 0.779 80 P CB 0.276 31.994 31.700 0.030 0.000 0.780 81 S N -0.975 114.753 115.700 0.047 0.000 2.489 81 S HA 0.005 4.475 4.470 0.001 0.000 0.228 81 S C 1.407 176.090 174.600 0.139 0.000 0.995 81 S CA 0.608 58.854 58.200 0.076 0.000 0.934 81 S CB -0.662 62.548 63.200 0.017 0.000 0.771 81 S HN 0.155 nan 8.310 nan 0.000 0.522 82 N N 1.626 120.382 118.700 0.092 0.000 2.270 82 N HA 0.256 4.996 4.740 0.001 0.000 0.198 82 N C 0.068 175.570 175.510 -0.013 0.000 1.117 82 N CA -0.005 53.099 53.050 0.091 0.000 0.845 82 N CB 0.174 38.714 38.487 0.087 0.000 0.980 82 N HN 0.266 nan 8.380 nan 0.000 0.486 83 A N 0.120 122.941 122.820 0.001 0.000 2.553 83 A HA 0.407 4.727 4.320 0.001 0.000 0.258 83 A C 1.442 179.025 177.584 -0.003 0.000 1.069 83 A CA 1.049 53.077 52.037 -0.015 0.000 0.767 83 A CB -0.468 18.546 19.000 0.024 0.000 0.997 83 A HN 0.447 nan 8.150 nan 0.000 0.512 84 G N 1.236 110.020 108.800 -0.027 0.000 2.541 84 G HA2 -0.225 3.735 3.960 0.001 0.000 0.201 84 G HA3 -0.225 3.735 3.960 0.001 0.000 0.201 84 G C 0.894 175.794 174.900 0.001 0.000 1.026 84 G CA 0.124 45.228 45.100 0.008 0.000 0.687 84 G HN 0.725 nan 8.290 nan 0.000 0.492 85 L N 2.507 123.694 121.223 -0.059 0.000 2.275 85 L HA -0.044 4.297 4.340 0.001 0.000 0.215 85 L C 3.121 179.988 176.870 -0.006 0.000 1.119 85 L CA 1.682 56.473 54.840 -0.083 0.000 0.790 85 L CB -0.504 41.443 42.059 -0.187 0.000 0.919 85 L HN 0.557 nan 8.230 nan 0.000 0.443 86 Q N -0.162 119.607 119.800 -0.050 0.000 2.291 86 Q HA -0.181 4.159 4.340 0.001 0.000 0.206 86 Q C 1.228 177.357 176.000 0.214 0.000 0.976 86 Q CA 1.216 57.049 55.803 0.051 0.000 0.875 86 Q CB -0.567 28.117 28.738 -0.089 0.000 0.927 86 Q HN 0.525 nan 8.270 nan 0.000 0.450 87 N N 1.611 120.398 118.700 0.144 0.000 2.106 87 N HA -0.084 4.657 4.740 0.001 0.000 0.188 87 N C 1.972 177.539 175.510 0.094 0.000 1.029 87 N CA 1.694 54.828 53.050 0.139 0.000 0.848 87 N CB -0.704 37.863 38.487 0.134 0.000 1.007 87 N HN 0.513 nan 8.380 nan 0.000 0.423 88 G N -0.309 108.530 108.800 0.065 0.000 2.443 88 G HA2 -0.195 3.766 3.960 0.001 0.000 0.219 88 G HA3 -0.195 3.766 3.960 0.001 0.000 0.219 88 G C 1.379 176.350 174.900 0.119 0.000 1.131 88 G CA 0.074 45.167 45.100 -0.011 0.000 0.775 88 G HN 0.305 nan 8.290 nan 0.000 0.547 89 F N 1.269 121.264 119.950 0.075 0.000 2.098 89 F HA 0.156 4.684 4.527 0.001 0.000 0.294 89 F C 2.497 178.416 175.800 0.199 0.000 1.107 89 F CA 1.463 59.593 58.000 0.217 0.000 1.234 89 F CB 0.069 39.336 39.000 0.445 0.000 1.002 89 F HN 0.003 nan 8.300 nan 0.000 0.472 90 K N -0.075 120.541 120.400 0.360 0.000 2.209 90 K HA -0.146 4.174 4.320 0.001 0.000 0.204 90 K C 1.840 178.430 176.600 -0.016 0.000 1.048 90 K CA 1.248 57.619 56.287 0.141 0.000 0.940 90 K CB -0.809 31.814 32.500 0.204 0.000 0.729 90 K HN 0.413 nan 8.250 nan 0.000 0.451 91 F N 0.362 120.164 119.950 -0.246 0.000 2.206 91 F HA -0.016 4.512 4.527 0.001 0.000 0.298 91 F C 1.287 176.903 175.800 -0.307 0.000 1.090 91 F CA 1.155 58.888 58.000 -0.445 0.000 1.323 91 F CB -0.196 38.260 39.000 -0.906 0.000 1.028 91 F HN -0.088 nan 8.300 nan 0.000 0.492 92 L N 0.106 121.389 121.223 0.101 0.000 2.056 92 L HA -0.187 4.153 4.340 0.001 0.000 0.207 92 L C 2.487 179.253 176.870 -0.174 0.000 1.078 92 L CA 1.715 56.546 54.840 -0.016 0.000 0.749 92 L CB -0.877 41.219 42.059 0.062 0.000 0.901 92 L HN 0.199 nan 8.230 nan 0.000 0.433 93 E N 0.160 120.200 120.200 -0.266 0.000 2.086 93 E HA -0.258 4.092 4.350 0.001 0.000 0.205 93 E C -0.609 175.893 176.600 -0.163 0.000 1.027 93 E CA 2.255 58.502 56.400 -0.256 0.000 0.830 93 E CB -0.654 28.867 29.700 -0.298 0.000 0.751 93 E HN 0.364 nan 8.360 nan 0.000 0.456 94 P HA -0.154 nan 4.420 nan 0.000 0.216 94 P C 1.282 178.494 177.300 -0.146 0.000 1.150 94 P CA 1.300 64.298 63.100 -0.170 0.000 0.837 94 P CB -0.097 31.484 31.700 -0.197 0.000 0.786 95 I N -1.110 119.373 120.570 -0.145 0.000 2.179 95 I HA -0.257 3.913 4.170 0.001 0.000 0.242 95 I C 2.645 178.797 176.117 0.059 0.000 1.088 95 I CA 1.484 62.759 61.300 -0.041 0.000 1.357 95 I CB -0.937 36.999 38.000 -0.105 0.000 1.051 95 I HN -0.017 nan 8.210 nan 0.000 0.409 96 H N 1.532 120.505 119.070 -0.162 0.000 2.457 96 H HA -0.119 4.437 4.556 0.001 0.000 0.297 96 H C 2.023 177.243 175.328 -0.181 0.000 1.092 96 H CA 1.522 57.455 56.048 -0.193 0.000 1.309 96 H CB 0.045 29.663 29.762 -0.240 0.000 1.382 96 H HN 0.225 nan 8.280 nan 0.000 0.535 97 K N -0.055 120.272 120.400 -0.122 0.000 2.167 97 K HA -0.070 4.250 4.320 0.001 0.000 0.203 97 K C 2.018 178.469 176.600 -0.248 0.000 1.052 97 K CA 1.181 57.343 56.287 -0.209 0.000 0.956 97 K CB 0.221 32.616 32.500 -0.175 0.000 0.735 97 K HN 0.462 nan 8.250 nan 0.000 0.451 98 E N -0.173 119.858 120.200 -0.281 0.000 2.106 98 E HA -0.106 4.244 4.350 0.001 0.000 0.192 98 E C -0.051 176.036 176.600 -0.855 0.000 0.984 98 E CA 0.880 56.949 56.400 -0.551 0.000 0.806 98 E CB 0.068 29.358 29.700 -0.683 0.000 0.750 98 E HN 0.137 nan 8.360 nan 0.000 0.458 99 F N 0.762 120.538 119.950 -0.290 0.000 2.389 99 F HA 0.273 4.801 4.527 0.001 0.000 0.327 99 F C -1.844 173.546 175.800 -0.683 0.000 1.204 99 F CA -2.484 55.189 58.000 -0.544 0.000 1.209 99 F CB 1.205 39.721 39.000 -0.808 0.000 1.460 99 F HN -0.095 nan 8.300 nan 0.000 0.537 100 P HA -0.190 nan 4.420 nan 0.000 0.219 100 P C 1.446 178.638 177.300 -0.180 0.000 1.146 100 P CA 1.496 64.411 63.100 -0.308 0.000 0.808 100 P CB -0.088 31.521 31.700 -0.152 0.000 0.779 101 W N -0.805 120.502 121.300 0.010 0.000 3.047 101 W HA 0.276 4.936 4.660 0.001 0.000 0.250 101 W C 0.601 177.174 176.519 0.090 0.000 1.314 101 W CA -0.600 56.764 57.345 0.032 0.000 1.540 101 W CB -1.113 28.353 29.460 0.010 0.000 1.127 101 W HN -0.126 nan 8.180 nan 0.000 0.679 102 I N 3.657 124.045 120.570 -0.305 0.000 2.519 102 I HA 0.073 4.243 4.170 0.001 0.000 0.287 102 I C 0.999 177.165 176.117 0.081 0.000 1.047 102 I CA -0.188 61.026 61.300 -0.143 0.000 1.381 102 I CB 1.217 38.866 38.000 -0.585 0.000 1.417 102 I HN -0.101 nan 8.210 nan 0.000 0.540 103 S N 4.211 119.967 115.700 0.094 0.000 2.580 103 S HA 0.144 4.614 4.470 0.001 0.000 0.274 103 S C 1.034 175.491 174.600 -0.237 0.000 1.329 103 S CA -0.358 57.838 58.200 -0.006 0.000 1.036 103 S CB 1.558 64.759 63.200 0.002 0.000 0.919 103 S HN 0.749 nan 8.310 nan 0.000 0.515 104 S N 3.058 118.553 115.700 -0.341 0.000 2.380 104 S HA -0.107 4.363 4.470 0.001 0.000 0.229 104 S C 2.065 176.160 174.600 -0.842 0.000 1.043 104 S CA 1.628 59.361 58.200 -0.780 0.000 1.038 104 S CB -1.141 61.788 63.200 -0.453 0.000 0.872 104 S HN 0.986 nan 8.310 nan 0.000 0.456 105 G N 1.301 109.925 108.800 -0.293 0.000 2.408 105 G HA2 -0.183 3.777 3.960 0.001 0.000 0.217 105 G HA3 -0.183 3.777 3.960 0.001 0.000 0.217 105 G C 1.100 176.035 174.900 0.058 0.000 1.150 105 G CA 0.808 45.881 45.100 -0.045 0.000 0.776 105 G HN 0.380 nan 8.290 nan 0.000 0.542 106 D N -0.081 120.363 120.400 0.073 0.000 2.149 106 D HA -0.044 4.597 4.640 0.001 0.000 0.201 106 D C 2.441 178.862 176.300 0.201 0.000 0.972 106 D CA 0.276 54.541 54.000 0.442 0.000 0.835 106 D CB -0.119 41.037 40.800 0.593 0.000 0.966 106 D HN 0.173 nan 8.370 nan 0.000 0.476 107 L N 0.771 121.897 121.223 -0.162 0.000 1.971 107 L HA -0.206 4.134 4.340 0.001 0.000 0.215 107 L C 2.043 178.821 176.870 -0.154 0.000 1.072 107 L CA 1.672 56.304 54.840 -0.347 0.000 0.758 107 L CB -1.074 40.557 42.059 -0.713 0.000 0.889 107 L HN -0.117 nan 8.230 nan 0.000 0.433 108 F N 0.332 120.251 119.950 -0.052 0.000 2.025 108 F HA -0.260 4.267 4.527 0.001 0.000 0.297 108 F C 2.938 178.749 175.800 0.018 0.000 1.132 108 F CA 1.604 59.595 58.000 -0.016 0.000 1.191 108 F CB -1.963 37.042 39.000 0.009 0.000 0.963 108 F HN 0.327 nan 8.300 nan 0.000 0.481 109 S N 0.417 116.292 115.700 0.292 0.000 2.368 109 S HA -0.161 4.310 4.470 0.001 0.000 0.224 109 S C 2.154 176.807 174.600 0.088 0.000 1.029 109 S CA 1.037 59.393 58.200 0.261 0.000 0.988 109 S CB -1.195 62.248 63.200 0.405 0.000 0.838 109 S HN 0.430 nan 8.310 nan 0.000 0.462 110 L N 1.873 123.006 121.223 -0.150 0.000 2.079 110 L HA -0.068 4.272 4.340 0.001 0.000 0.210 110 L C 2.630 179.293 176.870 -0.345 0.000 1.081 110 L CA 1.548 55.984 54.840 -0.674 0.000 0.752 110 L CB -1.365 40.063 42.059 -1.051 0.000 0.896 110 L HN 0.533 nan 8.230 nan 0.000 0.433 111 G N -0.587 108.106 108.800 -0.178 0.000 2.556 111 G HA2 -0.334 3.626 3.960 0.001 0.000 0.220 111 G HA3 -0.334 3.626 3.960 0.001 0.000 0.220 111 G C 1.403 176.261 174.900 -0.070 0.000 1.156 111 G CA 0.875 45.914 45.100 -0.101 0.000 0.766 111 G HN 0.556 nan 8.290 nan 0.000 0.583 112 G N -0.277 108.543 108.800 0.033 0.000 2.430 112 G HA2 0.017 3.978 3.960 0.001 0.000 0.216 112 G HA3 0.017 3.978 3.960 0.001 0.000 0.216 112 G C 1.754 176.765 174.900 0.185 0.000 1.146 112 G CA 1.011 46.214 45.100 0.172 0.000 0.793 112 G HN 0.346 nan 8.290 nan 0.000 0.537 113 V N 1.231 121.202 119.914 0.094 0.000 2.295 113 V HA -0.187 3.934 4.120 0.001 0.000 0.246 113 V C 3.145 179.249 176.094 0.017 0.000 1.049 113 V CA 2.376 64.748 62.300 0.119 0.000 1.024 113 V CB -1.013 30.873 31.823 0.104 0.000 0.648 113 V HN 0.371 nan 8.190 nan 0.000 0.447 114 T N 0.748 115.198 114.554 -0.172 0.000 2.597 114 T HA -0.289 4.061 4.350 0.001 0.000 0.267 114 T C 2.078 176.629 174.700 -0.248 0.000 1.053 114 T CA 2.048 63.890 62.100 -0.431 0.000 1.165 114 T CB -0.641 67.813 68.868 -0.690 0.000 0.863 114 T HN 0.587 nan 8.240 nan 0.000 0.427 115 A N 1.019 123.735 122.820 -0.173 0.000 1.892 115 A HA -0.122 4.199 4.320 0.001 0.000 0.218 115 A C 2.636 180.138 177.584 -0.137 0.000 1.188 115 A CA 1.978 53.939 52.037 -0.126 0.000 0.631 115 A CB -1.245 17.700 19.000 -0.092 0.000 0.822 115 A HN 0.361 nan 8.150 nan 0.000 0.447 116 V N -0.223 119.587 119.914 -0.172 0.000 2.233 116 V HA -0.377 3.743 4.120 0.001 0.000 0.247 116 V C 2.681 178.578 176.094 -0.328 0.000 1.050 116 V CA 2.442 64.501 62.300 -0.401 0.000 1.010 116 V CB -1.123 30.429 31.823 -0.452 0.000 0.637 116 V HN 0.656 nan 8.190 nan 0.000 0.444 117 Q N -0.440 119.269 119.800 -0.152 0.000 2.077 117 Q HA -0.235 4.106 4.340 0.001 0.000 0.206 117 Q C 2.245 178.240 176.000 -0.008 0.000 0.989 117 Q CA 1.736 57.517 55.803 -0.037 0.000 0.853 117 Q CB -0.244 28.583 28.738 0.147 0.000 0.907 117 Q HN 0.623 nan 8.270 nan 0.000 0.418 118 E N -0.147 120.042 120.200 -0.017 0.000 2.472 118 E HA -0.097 4.253 4.350 0.001 0.000 0.200 118 E C 0.877 177.481 176.600 0.007 0.000 1.046 118 E CA 0.763 57.165 56.400 0.005 0.000 0.871 118 E CB 0.012 29.695 29.700 -0.028 0.000 0.806 118 E HN 0.469 nan 8.360 nan 0.000 0.533 119 M N 0.748 120.338 119.600 -0.017 0.000 2.738 119 M HA 0.041 4.522 4.480 0.001 0.000 0.295 119 M C -0.473 175.880 176.300 0.089 0.000 1.266 119 M CA -0.029 55.296 55.300 0.041 0.000 0.985 119 M CB 0.460 33.097 32.600 0.063 0.000 1.365 119 M HN -0.234 nan 8.290 nan 0.000 0.492 120 Q N -1.969 117.874 119.800 0.070 0.000 2.493 120 Q HA -0.113 4.227 4.340 0.001 0.000 0.260 120 Q C 0.094 176.160 176.000 0.109 0.000 0.905 120 Q CA 1.090 56.959 55.803 0.111 0.000 1.140 120 Q CB -2.669 26.159 28.738 0.150 0.000 1.435 120 Q HN 0.712 nan 8.270 nan 0.000 0.581 121 G N 0.731 109.495 108.800 -0.060 0.000 2.535 121 G HA2 0.703 4.663 3.960 0.001 0.000 0.303 121 G HA3 0.703 4.663 3.960 0.001 0.000 0.303 121 G C -2.323 172.286 174.900 -0.485 0.000 1.237 121 G CA -1.030 43.844 45.100 -0.377 0.000 0.986 121 G HN 0.070 nan 8.290 nan 0.000 0.494 122 P HA 0.216 nan 4.420 nan 0.000 0.272 122 P C -0.613 176.577 177.300 -0.184 0.000 1.223 122 P CA -0.396 62.474 63.100 -0.383 0.000 0.784 122 P CB 1.058 32.520 31.700 -0.397 0.000 0.923 123 K N 1.844 122.212 120.400 -0.052 0.000 2.436 123 K HA 0.246 4.566 4.320 0.001 0.000 0.275 123 K C 0.090 176.709 176.600 0.032 0.000 0.999 123 K CA 0.413 56.708 56.287 0.014 0.000 0.980 123 K CB -0.097 32.422 32.500 0.032 0.000 0.919 123 K HN 0.372 nan 8.250 nan 0.000 0.484 124 I N 5.357 125.978 120.570 0.086 0.000 2.439 124 I HA 0.271 4.441 4.170 0.001 0.000 0.285 124 I C -2.301 173.897 176.117 0.136 0.000 1.021 124 I CA -2.559 58.811 61.300 0.116 0.000 1.091 124 I CB 1.559 39.672 38.000 0.188 0.000 1.242 124 I HN 0.338 nan 8.210 nan 0.000 0.439 125 P HA 0.016 nan 4.420 nan 0.000 0.266 125 P C -1.098 176.274 177.300 0.119 0.000 1.195 125 P CA 0.371 63.487 63.100 0.027 0.000 0.768 125 P CB 0.550 32.212 31.700 -0.064 0.000 0.838 126 W N 4.169 125.416 121.300 -0.088 0.000 3.033 126 W HA 0.533 5.193 4.660 0.001 0.000 0.336 126 W C -1.150 175.282 176.519 -0.145 0.000 1.173 126 W CA -0.664 56.665 57.345 -0.027 0.000 1.185 126 W CB 1.752 31.326 29.460 0.189 0.000 1.425 126 W HN 0.170 nan 8.180 nan 0.000 0.536 127 R N 4.017 123.872 120.500 -1.076 0.000 2.532 127 R HA 0.472 4.812 4.340 0.001 0.000 0.297 127 R C -0.192 175.210 176.300 -1.498 0.000 0.984 127 R CA -0.733 54.704 56.100 -1.105 0.000 0.884 127 R CB 1.131 30.745 30.300 -1.143 0.000 1.182 127 R HN 0.679 nan 8.270 nan 0.000 0.442 128 C N -0.206 118.407 119.300 -1.145 0.000 2.553 128 C HA 0.851 5.311 4.460 0.001 0.000 0.345 128 C C 1.470 176.341 174.990 -0.199 0.000 1.369 128 C CA 0.777 59.326 59.018 -0.782 0.000 2.447 128 C CB 0.374 27.787 27.740 -0.545 0.000 2.358 128 C HN 1.072 nan 8.230 nan 0.000 0.676 129 G N 0.388 109.210 108.800 0.037 0.000 2.229 129 G HA2 -0.106 3.854 3.960 0.001 0.000 0.189 129 G HA3 -0.106 3.854 3.960 0.001 0.000 0.189 129 G C 0.025 174.957 174.900 0.053 0.000 1.000 129 G CA -0.221 44.953 45.100 0.123 0.000 0.663 129 G HN 0.967 nan 8.290 nan 0.000 0.493 130 R N 0.286 120.768 120.500 -0.030 0.000 2.491 130 R HA 0.517 4.857 4.340 0.001 0.000 0.283 130 R C -0.431 175.642 176.300 -0.379 0.000 1.072 130 R CA -0.098 55.834 56.100 -0.280 0.000 1.048 130 R CB 1.608 31.805 30.300 -0.173 0.000 0.983 130 R HN 0.071 nan 8.270 nan 0.000 0.450 131 V N 2.926 122.306 119.914 -0.889 0.000 2.495 131 V HA 0.072 4.192 4.120 0.001 0.000 0.298 131 V C -0.546 175.294 176.094 -0.424 0.000 1.031 131 V CA -0.927 61.085 62.300 -0.479 0.000 0.871 131 V CB 1.941 33.592 31.823 -0.287 0.000 0.988 131 V HN 0.669 nan 8.190 nan 0.000 0.432 132 D N 3.111 123.416 120.400 -0.158 0.000 2.450 132 D HA 0.287 4.927 4.640 0.001 0.000 0.247 132 D C 0.526 176.859 176.300 0.055 0.000 1.162 132 D CA 0.474 54.453 54.000 -0.035 0.000 0.879 132 D CB 0.826 41.631 40.800 0.008 0.000 1.163 132 D HN 0.735 nan 8.370 nan 0.000 0.472 133 T N -0.201 114.433 114.554 0.134 0.000 2.895 133 T HA 0.571 4.921 4.350 0.001 0.000 0.283 133 T C -2.625 172.258 174.700 0.306 0.000 1.014 133 T CA -2.225 59.999 62.100 0.208 0.000 1.037 133 T CB 1.718 70.720 68.868 0.223 0.000 1.006 133 T HN 0.018 nan 8.240 nan 0.000 0.468 134 P HA 0.107 nan 4.420 nan 0.000 0.264 134 P C 0.844 178.086 177.300 -0.096 0.000 1.193 134 P CA 0.076 63.250 63.100 0.123 0.000 0.763 134 P CB 0.715 32.450 31.700 0.059 0.000 0.810 135 E N 3.729 123.556 120.200 -0.623 0.000 2.368 135 E HA -0.307 4.043 4.350 0.001 0.000 0.222 135 E C 0.773 177.037 176.600 -0.561 0.000 1.099 135 E CA 2.518 58.020 56.400 -1.496 0.000 0.885 135 E CB -0.598 28.252 29.700 -1.416 0.000 0.754 135 E HN 0.577 nan 8.360 nan 0.000 0.466 136 D N -1.271 118.967 120.400 -0.270 0.000 2.363 136 D HA -0.084 4.556 4.640 0.001 0.000 0.226 136 D C 1.358 177.633 176.300 -0.042 0.000 1.020 136 D CA 1.119 55.044 54.000 -0.126 0.000 0.892 136 D CB -0.337 40.415 40.800 -0.079 0.000 0.900 136 D HN 0.319 nan 8.370 nan 0.000 0.531 137 T N -4.283 110.266 114.554 -0.009 0.000 3.086 137 T HA 0.066 4.416 4.350 0.001 0.000 0.250 137 T C 0.722 175.483 174.700 0.101 0.000 1.074 137 T CA -0.384 61.762 62.100 0.076 0.000 0.988 137 T CB -0.481 68.468 68.868 0.136 0.000 0.988 137 T HN -0.079 nan 8.240 nan 0.000 0.530 138 T N 5.882 120.478 114.554 0.070 0.000 2.752 138 T HA 0.319 4.669 4.350 0.001 0.000 0.295 138 T C -2.244 172.506 174.700 0.083 0.000 0.923 138 T CA -1.011 61.158 62.100 0.116 0.000 1.112 138 T CB 0.891 69.825 68.868 0.110 0.000 0.884 138 T HN 0.326 nan 8.240 nan 0.000 0.525 139 P HA 0.092 nan 4.420 nan 0.000 0.270 139 P C -0.376 176.962 177.300 0.064 0.000 1.227 139 P CA -0.423 62.724 63.100 0.077 0.000 0.788 139 P CB 0.700 32.454 31.700 0.089 0.000 0.926 140 D N 1.079 121.509 120.400 0.049 0.000 2.399 140 D HA 0.068 4.708 4.640 0.001 0.000 0.241 140 D C 0.515 176.842 176.300 0.046 0.000 1.133 140 D CA 0.262 54.286 54.000 0.042 0.000 0.890 140 D CB 0.085 40.905 40.800 0.033 0.000 1.201 140 D HN 0.273 nan 8.370 nan 0.000 0.432 141 N N -0.147 118.578 118.700 0.042 0.000 2.329 141 N HA 0.222 4.963 4.740 0.001 0.000 0.237 141 N C 1.177 176.709 175.510 0.037 0.000 1.258 141 N CA 1.325 54.398 53.050 0.038 0.000 0.866 141 N CB 0.285 38.793 38.487 0.034 0.000 1.102 141 N HN 0.650 nan 8.380 nan 0.000 0.440 142 G N 0.342 109.161 108.800 0.031 0.000 2.140 142 G HA2 -0.250 3.711 3.960 0.001 0.000 0.211 142 G HA3 -0.250 3.711 3.960 0.001 0.000 0.211 142 G C 0.663 175.601 174.900 0.063 0.000 1.013 142 G CA -0.070 45.053 45.100 0.039 0.000 0.705 142 G HN 0.597 nan 8.290 nan 0.000 0.508 143 R N -0.949 119.589 120.500 0.063 0.000 2.312 143 R HA 0.276 4.616 4.340 0.001 0.000 0.205 143 R C 0.833 177.244 176.300 0.186 0.000 0.904 143 R CA -0.083 56.094 56.100 0.128 0.000 1.052 143 R CB 0.385 30.742 30.300 0.096 0.000 1.014 143 R HN 0.301 nan 8.270 nan 0.000 0.503 144 L N 2.778 123.991 121.223 -0.017 0.000 2.439 144 L HA 0.342 4.683 4.340 0.001 0.000 0.261 144 L C -1.899 174.767 176.870 -0.341 0.000 1.153 144 L CA -1.889 52.799 54.840 -0.253 0.000 0.808 144 L CB 0.269 42.084 42.059 -0.407 0.000 1.126 144 L HN -0.121 nan 8.230 nan 0.000 0.460 145 P HA 0.217 nan 4.420 nan 0.000 0.276 145 P C -0.941 176.336 177.300 -0.039 0.000 1.252 145 P CA -0.535 62.283 63.100 -0.470 0.000 0.802 145 P CB 0.962 32.231 31.700 -0.718 0.000 1.035 146 D N -0.409 120.057 120.400 0.109 0.000 2.332 146 D HA 0.355 4.995 4.640 0.001 0.000 0.252 146 D C 0.413 176.761 176.300 0.080 0.000 1.050 146 D CA -0.488 53.531 54.000 0.032 0.000 0.970 146 D CB 1.467 42.203 40.800 -0.106 0.000 1.141 146 D HN 0.335 nan 8.370 nan 0.000 0.485 147 A N 0.477 123.337 122.820 0.066 0.000 2.390 147 A HA 0.014 4.334 4.320 0.001 0.000 0.232 147 A C 0.742 178.380 177.584 0.091 0.000 1.233 147 A CA -0.170 51.896 52.037 0.047 0.000 0.907 147 A CB 0.078 18.981 19.000 -0.163 0.000 0.967 147 A HN 0.444 nan 8.150 nan 0.000 0.512 148 D N 0.032 120.481 120.400 0.083 0.000 2.328 148 D HA 0.045 4.685 4.640 0.001 0.000 0.221 148 D C 0.475 176.816 176.300 0.067 0.000 1.072 148 D CA 0.194 54.260 54.000 0.109 0.000 0.850 148 D CB 0.176 41.045 40.800 0.115 0.000 0.922 148 D HN 0.297 nan 8.370 nan 0.000 0.516 149 K N 0.789 121.208 120.400 0.031 0.000 2.583 149 K HA 0.265 4.586 4.320 0.001 0.000 0.263 149 K C 0.369 177.089 176.600 0.200 0.000 1.038 149 K CA -0.652 55.672 56.287 0.063 0.000 1.031 149 K CB 0.669 33.059 32.500 -0.184 0.000 1.399 149 K HN 0.074 nan 8.250 nan 0.000 0.531 150 D N -1.381 119.161 120.400 0.235 0.000 2.385 150 D HA 0.219 4.859 4.640 0.001 0.000 0.254 150 D C 0.786 177.260 176.300 0.291 0.000 1.053 150 D CA -0.519 53.624 54.000 0.239 0.000 0.992 150 D CB 1.328 42.243 40.800 0.192 0.000 1.145 150 D HN 0.398 nan 8.370 nan 0.000 0.523 151 A N 0.939 123.914 122.820 0.258 0.000 2.023 151 A HA -0.171 4.150 4.320 0.001 0.000 0.223 151 A C 1.984 179.774 177.584 0.344 0.000 1.180 151 A CA 2.610 54.859 52.037 0.352 0.000 0.659 151 A CB -1.477 17.699 19.000 0.294 0.000 0.817 151 A HN 0.747 nan 8.150 nan 0.000 0.466 152 G N -1.539 107.413 108.800 0.255 0.000 2.552 152 G HA2 -0.286 3.675 3.960 0.001 0.000 0.216 152 G HA3 -0.286 3.675 3.960 0.001 0.000 0.216 152 G C 1.501 176.557 174.900 0.260 0.000 1.240 152 G CA 1.247 46.475 45.100 0.213 0.000 0.796 152 G HN 0.606 nan 8.290 nan 0.000 0.568 153 Y N 1.201 121.612 120.300 0.185 0.000 2.151 153 Y HA -0.163 4.388 4.550 0.001 0.000 0.284 153 Y C 2.850 178.919 175.900 0.281 0.000 1.166 153 Y CA 1.778 59.999 58.100 0.202 0.000 1.163 153 Y CB -0.399 38.163 38.460 0.171 0.000 0.974 153 Y HN 0.028 nan 8.280 nan 0.000 0.511 154 V N 0.355 120.451 119.914 0.305 0.000 2.358 154 V HA -0.252 3.869 4.120 0.001 0.000 0.246 154 V C 2.513 178.846 176.094 0.398 0.000 1.047 154 V CA 2.138 64.624 62.300 0.311 0.000 1.035 154 V CB -0.676 31.338 31.823 0.317 0.000 0.658 154 V HN 0.293 nan 8.190 nan 0.000 0.452 155 R N -0.032 120.714 120.500 0.410 0.000 2.073 155 R HA -0.164 4.177 4.340 0.001 0.000 0.234 155 R C 2.402 178.840 176.300 0.229 0.000 1.134 155 R CA 2.173 58.493 56.100 0.367 0.000 0.952 155 R CB -0.503 29.907 30.300 0.182 0.000 0.850 155 R HN 0.541 nan 8.270 nan 0.000 0.433 156 T N 0.602 115.244 114.554 0.146 0.000 2.746 156 T HA -0.164 4.186 4.350 0.001 0.000 0.267 156 T C 1.316 176.011 174.700 -0.009 0.000 1.039 156 T CA 1.378 63.517 62.100 0.066 0.000 1.142 156 T CB -0.390 68.515 68.868 0.062 0.000 0.866 156 T HN 0.232 nan 8.240 nan 0.000 0.444 157 F N 1.628 121.456 119.950 -0.203 0.000 2.065 157 F HA -0.105 4.423 4.527 0.001 0.000 0.298 157 F C 1.581 177.220 175.800 -0.269 0.000 1.112 157 F CA 1.125 58.907 58.000 -0.363 0.000 1.212 157 F CB -0.716 37.923 39.000 -0.603 0.000 0.975 157 F HN 0.121 nan 8.300 nan 0.000 0.476 158 F N 1.232 121.157 119.950 -0.043 0.000 2.641 158 F HA -0.154 4.374 4.527 0.001 0.000 0.298 158 F C 2.521 178.265 175.800 -0.093 0.000 1.146 158 F CA 1.122 59.085 58.000 -0.062 0.000 1.464 158 F CB -0.795 38.263 39.000 0.096 0.000 1.101 158 F HN 0.267 nan 8.300 nan 0.000 0.585 159 Q N 0.586 120.386 119.800 -0.000 0.000 2.230 159 Q HA -0.163 4.177 4.340 0.001 0.000 0.202 159 Q C 2.061 177.997 176.000 -0.108 0.000 0.963 159 Q CA 0.909 56.708 55.803 -0.007 0.000 0.866 159 Q CB -0.682 28.070 28.738 0.022 0.000 0.931 159 Q HN 0.388 nan 8.270 nan 0.000 0.452 160 R N 0.725 121.077 120.500 -0.247 0.000 2.377 160 R HA 0.047 4.387 4.340 0.001 0.000 0.207 160 R C 0.590 176.726 176.300 -0.272 0.000 1.075 160 R CA 0.516 56.416 56.100 -0.333 0.000 1.035 160 R CB 0.109 30.174 30.300 -0.391 0.000 0.857 160 R HN 0.337 nan 8.270 nan 0.000 0.475 161 L N -0.277 120.921 121.223 -0.042 0.000 3.393 161 L HA 0.233 4.573 4.340 0.001 0.000 0.319 161 L C -0.527 176.521 176.870 0.298 0.000 1.309 161 L CA -0.392 54.634 54.840 0.311 0.000 0.962 161 L CB 0.281 42.516 42.059 0.294 0.000 1.391 161 L HN 0.116 nan 8.230 nan 0.000 0.607 162 N N 0.684 119.492 118.700 0.180 0.000 2.701 162 N HA -0.179 4.561 4.740 0.001 0.000 0.250 162 N C -0.175 175.421 175.510 0.143 0.000 1.046 162 N CA 0.580 53.717 53.050 0.144 0.000 0.733 162 N CB -0.413 38.179 38.487 0.175 0.000 0.973 162 N HN 0.293 nan 8.380 nan 0.000 0.541 163 M N 0.854 120.562 119.600 0.180 0.000 2.300 163 M HA 0.277 4.758 4.480 0.001 0.000 0.348 163 M C 0.604 176.984 176.300 0.134 0.000 1.151 163 M CA -0.641 54.757 55.300 0.163 0.000 1.046 163 M CB 1.075 33.797 32.600 0.203 0.000 1.647 163 M HN 0.170 nan 8.290 nan 0.000 0.451 164 N N 0.779 119.529 118.700 0.084 0.000 2.476 164 N HA 0.245 4.986 4.740 0.001 0.000 0.276 164 N C 0.048 175.613 175.510 0.091 0.000 1.204 164 N CA -0.506 52.590 53.050 0.076 0.000 0.974 164 N CB 0.717 39.235 38.487 0.050 0.000 1.204 164 N HN 0.397 nan 8.380 nan 0.000 0.543 165 D N -0.527 119.938 120.400 0.109 0.000 2.182 165 D HA -0.197 4.443 4.640 0.001 0.000 0.201 165 D C 1.521 177.917 176.300 0.160 0.000 0.986 165 D CA 1.137 55.262 54.000 0.208 0.000 0.847 165 D CB -0.055 40.800 40.800 0.092 0.000 0.942 165 D HN 0.675 nan 8.370 nan 0.000 0.467 166 R N 0.913 121.466 120.500 0.089 0.000 2.090 166 R HA -0.078 4.262 4.340 0.001 0.000 0.228 166 R C 1.875 178.250 176.300 0.125 0.000 1.110 166 R CA 1.002 57.157 56.100 0.092 0.000 0.973 166 R CB 0.197 30.541 30.300 0.073 0.000 0.869 166 R HN 0.164 nan 8.270 nan 0.000 0.440 167 E N 0.066 120.300 120.200 0.057 0.000 2.051 167 E HA -0.139 4.211 4.350 0.001 0.000 0.189 167 E C 2.047 178.573 176.600 -0.123 0.000 0.979 167 E CA 1.298 57.692 56.400 -0.010 0.000 0.803 167 E CB -0.057 29.633 29.700 -0.017 0.000 0.761 167 E HN 0.291 nan 8.360 nan 0.000 0.451 168 V N 0.159 119.956 119.914 -0.196 0.000 2.427 168 V HA -0.163 3.957 4.120 0.001 0.000 0.248 168 V C 2.133 178.033 176.094 -0.323 0.000 1.051 168 V CA 1.334 63.322 62.300 -0.519 0.000 1.048 168 V CB -0.244 31.187 31.823 -0.653 0.000 0.666 168 V HN 0.060 nan 8.190 nan 0.000 0.456 169 V N 0.873 120.730 119.914 -0.095 0.000 2.407 169 V HA -0.141 3.979 4.120 0.001 0.000 0.248 169 V C 3.058 179.339 176.094 0.311 0.000 1.055 169 V CA 2.194 64.531 62.300 0.061 0.000 1.049 169 V CB -1.034 30.857 31.823 0.114 0.000 0.662 169 V HN 0.728 nan 8.190 nan 0.000 0.455 170 A N -0.480 122.540 122.820 0.333 0.000 1.898 170 A HA -0.127 4.193 4.320 0.001 0.000 0.216 170 A C 2.173 179.953 177.584 0.327 0.000 1.181 170 A CA 1.613 53.888 52.037 0.396 0.000 0.620 170 A CB -0.483 18.646 19.000 0.216 0.000 0.819 170 A HN 0.488 nan 8.150 nan 0.000 0.442 171 L N -1.781 119.436 121.223 -0.010 0.000 2.046 171 L HA -0.211 4.129 4.340 0.001 0.000 0.208 171 L C 2.725 179.465 176.870 -0.217 0.000 1.077 171 L CA 1.547 56.286 54.840 -0.169 0.000 0.747 171 L CB -0.427 41.392 42.059 -0.399 0.000 0.896 171 L HN 0.327 nan 8.230 nan 0.000 0.432 172 M N 0.162 119.559 119.600 -0.338 0.000 2.202 172 M HA -0.129 4.351 4.480 0.001 0.000 0.262 172 M C 2.054 177.808 176.300 -0.911 0.000 1.063 172 M CA 1.610 56.520 55.300 -0.650 0.000 1.097 172 M CB -1.055 31.265 32.600 -0.466 0.000 1.382 172 M HN 0.221 nan 8.290 nan 0.000 0.413 173 G N -1.153 107.398 108.800 -0.416 0.000 2.527 173 G HA2 -0.054 3.906 3.960 0.001 0.000 0.219 173 G HA3 -0.054 3.906 3.960 0.001 0.000 0.219 173 G C 1.418 175.968 174.900 -0.583 0.000 1.117 173 G CA 0.814 45.535 45.100 -0.632 0.000 0.759 173 G HN 0.620 nan 8.290 nan 0.000 0.556 174 A N -0.321 122.257 122.820 -0.404 0.000 2.209 174 A HA 0.065 4.386 4.320 0.001 0.000 0.212 174 A C 1.691 178.988 177.584 -0.478 0.000 1.158 174 A CA 0.672 52.533 52.037 -0.293 0.000 0.742 174 A CB -0.594 18.305 19.000 -0.168 0.000 0.790 174 A HN 0.619 nan 8.150 nan 0.000 0.472 175 H N -1.136 117.286 119.070 -1.081 0.000 2.556 175 H HA 0.159 4.715 4.556 0.001 0.000 0.268 175 H C 2.131 176.899 175.328 -0.934 0.000 0.996 175 H CA 0.126 55.276 56.048 -1.497 0.000 1.157 175 H CB 0.245 28.588 29.762 -2.366 0.000 1.355 175 H HN 0.590 nan 8.280 nan 0.000 0.597 176 A N 0.817 123.323 122.820 -0.523 0.000 2.121 176 A HA -0.012 4.308 4.320 0.001 0.000 0.218 176 A C 0.925 178.466 177.584 -0.071 0.000 1.154 176 A CA 0.509 52.411 52.037 -0.223 0.000 0.679 176 A CB -0.091 18.717 19.000 -0.320 0.000 0.795 176 A HN 0.211 nan 8.150 nan 0.000 0.458 177 L N -1.022 120.143 121.223 -0.098 0.000 2.325 177 L HA 0.561 4.901 4.340 0.001 0.000 0.279 177 L C 1.216 178.171 176.870 0.142 0.000 1.054 177 L CA 0.174 55.033 54.840 0.032 0.000 0.804 177 L CB 1.009 43.086 42.059 0.030 0.000 1.200 177 L HN 0.570 nan 8.230 nan 0.000 0.436 178 G N 3.120 112.022 108.800 0.170 0.000 2.512 178 G HA2 -0.236 3.725 3.960 0.001 0.000 0.254 178 G HA3 -0.236 3.725 3.960 0.001 0.000 0.254 178 G C -0.610 174.437 174.900 0.245 0.000 1.199 178 G CA 0.340 45.565 45.100 0.208 0.000 0.941 178 G HN 0.978 nan 8.290 nan 0.000 0.569 179 K N -2.499 118.010 120.400 0.182 0.000 2.842 179 K HA 0.612 4.932 4.320 0.001 0.000 0.293 179 K C -0.665 175.613 176.600 -0.537 0.000 1.068 179 K CA -0.281 55.881 56.287 -0.209 0.000 0.827 179 K CB 0.504 32.873 32.500 -0.218 0.000 1.524 179 K HN 1.490 nan 8.250 nan 0.000 0.368 180 T N -1.055 113.041 114.554 -0.763 0.000 2.902 180 T HA 0.475 4.825 4.350 0.001 0.000 0.283 180 T C -0.782 173.522 174.700 -0.660 0.000 1.009 180 T CA -0.648 61.099 62.100 -0.588 0.000 1.051 180 T CB 0.551 69.189 68.868 -0.384 0.000 0.999 180 T HN 0.571 nan 8.240 nan 0.000 0.474 181 H N 1.979 121.045 119.070 -0.006 0.000 2.595 181 H HA 0.389 4.945 4.556 0.001 0.000 0.313 181 H C 1.022 176.359 175.328 0.015 0.000 1.023 181 H CA -0.877 55.167 56.048 -0.006 0.000 1.218 181 H CB 1.475 31.236 29.762 -0.002 0.000 1.403 181 H HN 0.553 nan 8.280 nan 0.000 0.477 182 L N 3.138 124.404 121.223 0.071 0.000 2.034 182 L HA -0.344 3.996 4.340 0.001 0.000 0.217 182 L C 1.962 178.857 176.870 0.041 0.000 1.077 182 L CA 1.944 56.797 54.840 0.023 0.000 0.769 182 L CB -0.110 41.937 42.059 -0.020 0.000 0.890 182 L HN 0.661 nan 8.230 nan 0.000 0.435 183 K N -0.973 119.465 120.400 0.063 0.000 2.211 183 K HA -0.087 4.233 4.320 0.001 0.000 0.203 183 K C 1.461 178.099 176.600 0.063 0.000 1.050 183 K CA 1.677 57.993 56.287 0.047 0.000 0.945 183 K CB -0.446 32.073 32.500 0.032 0.000 0.732 183 K HN 0.459 nan 8.250 nan 0.000 0.451 184 N N 0.595 119.361 118.700 0.111 0.000 2.511 184 N HA -0.062 4.678 4.740 0.001 0.000 0.190 184 N C 1.524 177.112 175.510 0.129 0.000 1.037 184 N CA 1.327 54.440 53.050 0.106 0.000 0.895 184 N CB -0.073 38.482 38.487 0.114 0.000 1.149 184 N HN 0.345 nan 8.380 nan 0.000 0.437 185 S N -0.870 114.936 115.700 0.178 0.000 2.540 185 S HA 0.371 4.842 4.470 0.001 0.000 0.218 185 S C 1.313 176.071 174.600 0.264 0.000 0.977 185 S CA 0.389 58.733 58.200 0.240 0.000 0.918 185 S CB 0.277 63.655 63.200 0.296 0.000 0.806 185 S HN 0.515 nan 8.310 nan 0.000 0.496 186 G N 0.172 109.028 108.800 0.093 0.000 2.136 186 G HA2 -0.227 3.734 3.960 0.001 0.000 0.242 186 G HA3 -0.227 3.734 3.960 0.001 0.000 0.242 186 G C -0.320 174.289 174.900 -0.486 0.000 0.989 186 G CA 0.272 45.286 45.100 -0.144 0.000 0.682 186 G HN 0.566 nan 8.290 nan 0.000 0.522 187 Y N -0.987 119.298 120.300 -0.025 0.000 2.524 187 Y HA 0.705 5.255 4.550 0.001 0.000 0.347 187 Y C -0.115 175.714 175.900 -0.118 0.000 1.005 187 Y CA -1.266 56.791 58.100 -0.071 0.000 1.025 187 Y CB 2.284 40.697 38.460 -0.079 0.000 1.275 187 Y HN 0.087 nan 8.280 nan 0.000 0.460 188 E N 1.039 121.231 120.200 -0.014 0.000 2.246 188 E HA 0.741 5.091 4.350 0.001 0.000 0.266 188 E C -0.658 175.861 176.600 -0.136 0.000 0.880 188 E CA -0.442 55.906 56.400 -0.087 0.000 0.762 188 E CB 1.837 31.500 29.700 -0.061 0.000 1.180 188 E HN 0.898 nan 8.360 nan 0.000 0.416 189 G N 4.029 112.701 108.800 -0.213 0.000 2.348 189 G HA2 0.126 4.086 3.960 0.001 0.000 0.606 189 G HA3 0.126 4.086 3.960 0.001 0.000 0.606 189 G C -3.129 171.540 174.900 -0.385 0.000 1.466 189 G CA -0.605 44.368 45.100 -0.210 0.000 0.950 189 G HN 0.439 nan 8.290 nan 0.000 0.657 190 P HA 0.385 nan 4.420 nan 0.000 0.283 190 P C 0.451 177.657 177.300 -0.157 0.000 1.278 190 P CA -0.698 62.293 63.100 -0.181 0.000 0.834 190 P CB 1.126 32.850 31.700 0.040 0.000 1.150 191 W N -0.056 121.258 121.300 0.023 0.000 2.737 191 W HA 0.229 4.889 4.660 0.001 0.000 0.262 191 W C 0.939 177.369 176.519 -0.149 0.000 1.282 191 W CA 0.622 57.996 57.345 0.050 0.000 1.386 191 W CB 0.325 29.862 29.460 0.128 0.000 1.099 191 W HN 0.490 nan 8.180 nan 0.000 0.621 192 G N -1.348 107.407 108.800 -0.075 0.000 2.650 192 G HA2 0.406 4.366 3.960 0.001 0.000 0.310 192 G HA3 0.406 4.366 3.960 0.001 0.000 0.310 192 G C 0.204 174.886 174.900 -0.364 0.000 1.270 192 G CA 0.072 44.725 45.100 -0.745 0.000 0.810 192 G HN -0.118 nan 8.290 nan 0.000 0.493 193 A N -0.657 121.999 122.820 -0.273 0.000 1.855 193 A HA 0.581 4.901 4.320 0.001 0.000 0.213 193 A C 1.758 179.365 177.584 0.037 0.000 1.195 193 A CA 2.056 54.115 52.037 0.036 0.000 0.610 193 A CB -0.664 18.402 19.000 0.110 0.000 0.837 193 A HN 1.883 nan 8.150 nan 0.000 0.444 194 A N 1.161 123.987 122.820 0.010 0.000 2.774 194 A HA 0.397 4.718 4.320 0.001 0.000 0.326 194 A C 0.317 177.924 177.584 0.039 0.000 1.478 194 A CA -0.194 51.864 52.037 0.035 0.000 1.099 194 A CB -1.165 17.854 19.000 0.031 0.000 1.148 194 A HN 0.698 nan 8.150 nan 0.000 0.519 195 N N 1.077 119.812 118.700 0.058 0.000 2.434 195 N HA -0.071 4.670 4.740 0.001 0.000 0.196 195 N C 0.410 175.966 175.510 0.077 0.000 1.183 195 N CA 0.311 53.404 53.050 0.073 0.000 0.849 195 N CB 0.109 38.657 38.487 0.102 0.000 0.992 195 N HN 0.575 nan 8.380 nan 0.000 0.460 196 N N -0.152 118.593 118.700 0.074 0.000 2.241 196 N HA 0.070 4.811 4.740 0.001 0.000 0.238 196 N C -1.108 174.454 175.510 0.087 0.000 1.244 196 N CA -0.324 52.773 53.050 0.079 0.000 0.880 196 N CB 0.419 38.952 38.487 0.077 0.000 1.179 196 N HN -0.052 nan 8.380 nan 0.000 0.513 197 V N 1.283 121.249 119.914 0.086 0.000 2.487 197 V HA 0.409 4.530 4.120 0.001 0.000 0.298 197 V C -0.911 175.253 176.094 0.116 0.000 1.028 197 V CA -0.920 61.444 62.300 0.106 0.000 0.860 197 V CB 1.462 33.337 31.823 0.086 0.000 0.991 197 V HN 0.089 nan 8.190 nan 0.000 0.427 198 F N 5.584 125.541 119.950 0.011 0.000 2.439 198 F HA 0.532 5.060 4.527 0.001 0.000 0.356 198 F C 0.769 176.691 175.800 0.203 0.000 1.161 198 F CA 0.410 58.409 58.000 -0.002 0.000 1.151 198 F CB 0.288 39.188 39.000 -0.167 0.000 1.222 198 F HN 0.766 nan 8.300 nan 0.000 0.558 199 T N 0.960 115.378 114.554 -0.226 0.000 2.626 199 T HA 0.253 4.604 4.350 0.001 0.000 0.299 199 T C 0.095 174.690 174.700 -0.174 0.000 1.181 199 T CA -0.662 61.449 62.100 0.018 0.000 1.053 199 T CB 1.194 70.067 68.868 0.008 0.000 1.566 199 T HN 0.333 nan 8.240 nan 0.000 0.486 200 N N -0.484 118.117 118.700 -0.164 0.000 2.251 200 N HA 0.085 4.825 4.740 0.001 0.000 0.217 200 N C 0.991 176.390 175.510 -0.184 0.000 1.124 200 N CA 0.062 52.918 53.050 -0.323 0.000 0.843 200 N CB -0.060 38.295 38.487 -0.220 0.000 1.024 200 N HN 0.864 nan 8.380 nan 0.000 0.501 201 E N 0.316 120.420 120.200 -0.161 0.000 2.169 201 E HA -0.296 4.054 4.350 0.001 0.000 0.202 201 E C 1.014 177.547 176.600 -0.113 0.000 1.016 201 E CA 1.026 57.363 56.400 -0.106 0.000 0.817 201 E CB -0.248 29.391 29.700 -0.101 0.000 0.736 201 E HN 0.345 nan 8.360 nan 0.000 0.462 202 F N 0.792 120.479 119.950 -0.440 0.000 2.032 202 F HA -0.345 4.182 4.527 0.001 0.000 0.297 202 F C 1.876 177.440 175.800 -0.394 0.000 1.125 202 F CA 2.386 60.070 58.000 -0.526 0.000 1.202 202 F CB -1.007 37.452 39.000 -0.901 0.000 0.958 202 F HN 0.120 nan 8.300 nan 0.000 0.491 203 Y N 0.301 120.535 120.300 -0.109 0.000 2.114 203 Y HA -0.266 4.285 4.550 0.001 0.000 0.282 203 Y C 2.437 178.257 175.900 -0.133 0.000 1.165 203 Y CA 1.831 59.828 58.100 -0.172 0.000 1.148 203 Y CB -1.337 37.064 38.460 -0.099 0.000 0.972 203 Y HN 0.115 nan 8.280 nan 0.000 0.504 204 L N -0.481 120.772 121.223 0.049 0.000 2.056 204 L HA -0.196 4.144 4.340 0.001 0.000 0.207 204 L C 2.097 179.008 176.870 0.068 0.000 1.078 204 L CA 1.208 56.076 54.840 0.046 0.000 0.749 204 L CB -0.663 41.416 42.059 0.033 0.000 0.901 204 L HN 0.185 nan 8.230 nan 0.000 0.433 205 N N 0.333 119.062 118.700 0.049 0.000 2.104 205 N HA -0.194 4.546 4.740 0.001 0.000 0.190 205 N C 1.750 177.483 175.510 0.372 0.000 1.024 205 N CA 1.134 54.313 53.050 0.215 0.000 0.853 205 N CB -0.428 38.162 38.487 0.171 0.000 1.008 205 N HN 0.102 nan 8.380 nan 0.000 0.424 206 L N 1.034 122.287 121.223 0.050 0.000 1.989 206 L HA -0.052 4.289 4.340 0.001 0.000 0.211 206 L C 2.043 179.045 176.870 0.221 0.000 1.071 206 L CA 1.411 56.228 54.840 -0.038 0.000 0.749 206 L CB -0.831 40.978 42.059 -0.417 0.000 0.890 206 L HN 0.193 nan 8.230 nan 0.000 0.431 207 L N -0.792 120.492 121.223 0.101 0.000 2.141 207 L HA -0.165 4.175 4.340 0.001 0.000 0.209 207 L C 1.920 178.866 176.870 0.128 0.000 1.094 207 L CA 1.069 55.962 54.840 0.088 0.000 0.763 207 L CB -0.386 41.696 42.059 0.038 0.000 0.908 207 L HN 0.455 nan 8.230 nan 0.000 0.437 208 N N -1.574 117.216 118.700 0.150 0.000 2.414 208 N HA 0.034 4.774 4.740 0.001 0.000 0.177 208 N C 0.511 176.046 175.510 0.043 0.000 1.062 208 N CA 0.145 53.250 53.050 0.091 0.000 0.890 208 N CB 0.568 39.094 38.487 0.065 0.000 1.070 208 N HN 0.208 nan 8.380 nan 0.000 0.454 209 E N 1.255 121.469 120.200 0.023 0.000 2.376 209 E HA 0.065 4.415 4.350 0.001 0.000 0.254 209 E C -0.370 175.922 176.600 -0.513 0.000 1.213 209 E CA -0.001 56.188 56.400 -0.352 0.000 0.945 209 E CB 0.722 29.982 29.700 -0.734 0.000 1.057 209 E HN -0.010 nan 8.360 nan 0.000 0.479 210 D N 1.184 121.241 120.400 -0.572 0.000 2.524 210 D HA 0.089 4.729 4.640 0.001 0.000 0.222 210 D C -0.695 175.359 176.300 -0.410 0.000 1.142 210 D CA -0.429 53.365 54.000 -0.344 0.000 0.973 210 D CB -0.173 40.525 40.800 -0.170 0.000 1.025 210 D HN 0.190 nan 8.370 nan 0.000 0.519 211 W N 2.541 123.961 121.300 0.201 0.000 2.223 211 W HA 0.130 4.790 4.660 0.001 0.000 0.334 211 W C 1.197 177.903 176.519 0.312 0.000 1.334 211 W CA -0.275 57.251 57.345 0.302 0.000 1.246 211 W CB 0.854 30.529 29.460 0.358 0.000 1.184 211 W HN -0.096 nan 8.180 nan 0.000 0.563 212 K N 3.097 123.730 120.400 0.389 0.000 2.507 212 K HA 0.304 4.625 4.320 0.001 0.000 0.251 212 K C -1.479 174.989 176.600 -0.221 0.000 0.943 212 K CA -1.259 55.081 56.287 0.089 0.000 0.794 212 K CB 1.823 34.324 32.500 0.001 0.000 1.188 212 K HN 0.385 nan 8.250 nan 0.000 0.428 213 L N 3.790 124.637 121.223 -0.627 0.000 2.361 213 L HA 0.195 4.535 4.340 0.001 0.000 0.278 213 L C -0.663 175.937 176.870 -0.450 0.000 1.113 213 L CA 1.013 55.284 54.840 -0.949 0.000 0.849 213 L CB 0.331 41.654 42.059 -1.227 0.000 1.155 213 L HN 0.602 nan 8.230 nan 0.000 0.452 214 E N 3.781 123.755 120.200 -0.377 0.000 2.429 214 E HA 0.421 4.772 4.350 0.001 0.000 0.276 214 E C -1.536 174.947 176.600 -0.196 0.000 0.953 214 E CA -1.112 55.156 56.400 -0.219 0.000 0.787 214 E CB 2.097 31.707 29.700 -0.149 0.000 1.307 214 E HN 0.470 nan 8.360 nan 0.000 0.458 215 K N 1.388 121.699 120.400 -0.149 0.000 2.208 215 K HA 0.412 4.732 4.320 0.001 0.000 0.247 215 K C -0.851 175.677 176.600 -0.119 0.000 0.953 215 K CA -0.546 55.662 56.287 -0.132 0.000 0.837 215 K CB 0.988 33.420 32.500 -0.114 0.000 1.131 215 K HN 0.546 nan 8.250 nan 0.000 0.431 216 N N 0.677 119.297 118.700 -0.134 0.000 0.000 216 N HA 0.200 4.941 4.740 0.001 0.000 0.000 216 N C -0.296 175.145 175.510 -0.114 0.000 0.000 216 N CA -0.667 52.307 53.050 -0.127 0.000 0.000 216 N CB 0.628 39.025 38.487 -0.150 0.000 0.000 216 N HN 0.479 nan 8.380 nan 0.000 0.000 217 D N -0.951 119.390 120.400 -0.099 0.000 2.378 217 D HA -0.019 4.622 4.640 0.001 0.000 0.222 217 D C 0.935 177.180 176.300 -0.092 0.000 0.980 217 D CA 0.845 54.797 54.000 -0.081 0.000 0.907 217 D CB -0.240 40.523 40.800 -0.062 0.000 0.899 217 D HN 0.657 nan 8.370 nan 0.000 0.527 218 A N 1.317 124.060 122.820 -0.129 0.000 2.267 218 A HA -0.018 4.302 4.320 0.001 0.000 0.213 218 A C 0.766 178.273 177.584 -0.128 0.000 1.192 218 A CA 0.319 52.276 52.037 -0.133 0.000 0.851 218 A CB -0.336 18.554 19.000 -0.183 0.000 0.881 218 A HN 0.333 nan 8.150 nan 0.000 0.494 219 N N -0.288 118.334 118.700 -0.130 0.000 2.815 219 N HA -0.143 4.597 4.740 0.001 0.000 0.248 219 N C -1.236 174.197 175.510 -0.129 0.000 1.110 219 N CA 0.727 53.710 53.050 -0.112 0.000 0.699 219 N CB -2.307 36.133 38.487 -0.077 0.000 1.040 219 N HN 0.455 nan 8.380 nan 0.000 0.555 220 N N 0.990 119.570 118.700 -0.201 0.000 2.472 220 N HA 0.349 5.089 4.740 0.001 0.000 0.289 220 N C -0.197 175.215 175.510 -0.164 0.000 1.156 220 N CA -0.252 52.672 53.050 -0.209 0.000 0.940 220 N CB 1.144 39.368 38.487 -0.439 0.000 1.200 220 N HN 0.306 nan 8.380 nan 0.000 0.511 221 E N 0.395 120.548 120.200 -0.079 0.000 2.212 221 E HA 0.414 4.765 4.350 0.001 0.000 0.270 221 E C -0.559 176.023 176.600 -0.030 0.000 0.956 221 E CA -0.739 55.598 56.400 -0.106 0.000 0.825 221 E CB 1.801 31.417 29.700 -0.139 0.000 1.167 221 E HN 0.492 nan 8.360 nan 0.000 0.400 222 Q N 0.506 120.228 119.800 -0.129 0.000 2.472 222 Q HA 0.347 4.688 4.340 0.001 0.000 0.281 222 Q C -1.664 174.206 176.000 -0.217 0.000 0.997 222 Q CA -1.020 54.793 55.803 0.016 0.000 0.828 222 Q CB 0.817 29.660 28.738 0.176 0.000 1.443 222 Q HN 0.463 nan 8.270 nan 0.000 0.390 223 W N 1.616 122.916 121.300 0.000 0.000 2.287 223 W HA 0.408 5.068 4.660 0.001 0.000 0.313 223 W C -0.415 176.246 176.519 0.237 0.000 1.267 223 W CA 0.475 57.844 57.345 0.039 0.000 1.201 223 W CB 0.929 30.290 29.460 -0.165 0.000 1.196 223 W HN 0.429 nan 8.180 nan 0.000 0.536 224 D N 1.657 122.259 120.400 0.336 0.000 2.646 224 D HA 0.195 4.835 4.640 0.001 0.000 0.245 224 D C -0.653 175.733 176.300 0.143 0.000 1.099 224 D CA -0.510 53.644 54.000 0.257 0.000 0.849 224 D CB 2.294 43.132 40.800 0.062 0.000 1.448 224 D HN 0.171 nan 8.370 nan 0.000 0.489 225 S N 0.509 116.201 115.700 -0.014 0.000 2.646 225 S HA 0.216 4.687 4.470 0.001 0.000 0.276 225 S C 0.749 175.189 174.600 -0.266 0.000 1.222 225 S CA -0.598 57.360 58.200 -0.403 0.000 1.014 225 S CB 0.880 63.711 63.200 -0.614 0.000 0.991 225 S HN 0.457 nan 8.310 nan 0.000 0.533 226 K N 1.219 121.451 120.400 -0.281 0.000 2.469 226 K HA 0.340 4.660 4.320 0.001 0.000 0.201 226 K C 0.779 177.214 176.600 -0.275 0.000 1.028 226 K CA 0.193 56.349 56.287 -0.217 0.000 1.170 226 K CB 0.143 32.547 32.500 -0.161 0.000 0.874 226 K HN 0.247 nan 8.250 nan 0.000 0.507 227 S N 0.340 115.784 115.700 -0.427 0.000 2.540 227 S HA 0.207 4.678 4.470 0.001 0.000 0.218 227 S C 0.801 174.925 174.600 -0.793 0.000 0.977 227 S CA 0.224 58.054 58.200 -0.617 0.000 0.918 227 S CB 0.438 63.174 63.200 -0.774 0.000 0.806 227 S HN 0.739 nan 8.310 nan 0.000 0.496 228 G N 1.405 109.888 108.800 -0.528 0.000 2.248 228 G HA2 -0.213 3.748 3.960 0.001 0.000 0.263 228 G HA3 -0.213 3.748 3.960 0.001 0.000 0.263 228 G C -0.482 174.364 174.900 -0.089 0.000 1.082 228 G CA -0.067 44.868 45.100 -0.276 0.000 0.863 228 G HN 0.396 nan 8.290 nan 0.000 0.495 229 Y N -1.297 119.037 120.300 0.058 0.000 2.598 229 Y HA 0.874 5.425 4.550 0.001 0.000 0.340 229 Y C 0.335 176.380 175.900 0.241 0.000 1.038 229 Y CA -1.702 56.487 58.100 0.147 0.000 1.100 229 Y CB 1.568 40.204 38.460 0.293 0.000 1.281 229 Y HN 0.463 nan 8.280 nan 0.000 0.488 230 M N 0.574 120.389 119.600 0.359 0.000 2.667 230 M HA 0.847 5.327 4.480 0.001 0.000 0.286 230 M C -1.569 174.775 176.300 0.073 0.000 1.270 230 M CA -0.824 54.629 55.300 0.254 0.000 0.826 230 M CB 2.403 35.018 32.600 0.024 0.000 1.743 230 M HN 0.314 nan 8.290 nan 0.000 0.460 231 M N 2.496 122.114 119.600 0.031 0.000 2.164 231 M HA 0.428 4.908 4.480 0.001 0.000 0.260 231 M C -1.304 175.111 176.300 0.193 0.000 0.974 231 M CA -0.294 55.015 55.300 0.016 0.000 1.020 231 M CB 1.603 33.878 32.600 -0.541 0.000 1.903 231 M HN 0.876 nan 8.290 nan 0.000 0.469 232 L N 3.931 125.314 121.223 0.267 0.000 2.498 232 L HA -0.089 4.251 4.340 0.001 0.000 0.293 232 L C -1.108 175.932 176.870 0.283 0.000 1.271 232 L CA -0.515 54.446 54.840 0.202 0.000 0.831 232 L CB 0.075 42.236 42.059 0.171 0.000 1.091 232 L HN 0.373 nan 8.230 nan 0.000 0.535 233 P HA -0.169 nan 4.420 nan 0.000 0.215 233 P C 1.516 178.964 177.300 0.247 0.000 1.157 233 P CA 1.812 65.125 63.100 0.355 0.000 0.868 233 P CB 0.027 31.917 31.700 0.317 0.000 0.788 234 T N -3.819 110.864 114.554 0.215 0.000 2.929 234 T HA -0.126 4.224 4.350 0.001 0.000 0.271 234 T C 1.209 176.010 174.700 0.169 0.000 1.085 234 T CA 1.289 63.511 62.100 0.204 0.000 1.125 234 T CB -0.946 68.062 68.868 0.234 0.000 0.874 234 T HN 0.032 nan 8.240 nan 0.000 0.494 235 D N -0.397 120.125 120.400 0.202 0.000 2.323 235 D HA 0.054 4.694 4.640 0.001 0.000 0.209 235 D C 1.337 177.624 176.300 -0.021 0.000 0.973 235 D CA 0.410 54.534 54.000 0.207 0.000 0.874 235 D CB -0.271 40.797 40.800 0.447 0.000 0.930 235 D HN 0.452 nan 8.370 nan 0.000 0.521 236 Y N 1.736 121.914 120.300 -0.203 0.000 2.286 236 Y HA -0.107 4.444 4.550 0.001 0.000 0.293 236 Y C 2.323 178.071 175.900 -0.254 0.000 1.124 236 Y CA 0.751 58.593 58.100 -0.429 0.000 1.178 236 Y CB 0.010 37.996 38.460 -0.790 0.000 1.010 236 Y HN -0.166 nan 8.280 nan 0.000 0.536 237 S N 0.770 116.437 115.700 -0.054 0.000 2.374 237 S HA -0.257 4.214 4.470 0.001 0.000 0.227 237 S C 2.055 176.629 174.600 -0.043 0.000 1.037 237 S CA 1.784 59.977 58.200 -0.011 0.000 1.024 237 S CB -0.808 62.463 63.200 0.118 0.000 0.861 237 S HN 0.479 nan 8.310 nan 0.000 0.456 238 L N 1.485 122.644 121.223 -0.106 0.000 2.137 238 L HA -0.151 4.190 4.340 0.001 0.000 0.213 238 L C 2.353 179.161 176.870 -0.103 0.000 1.085 238 L CA 1.378 56.160 54.840 -0.097 0.000 0.760 238 L CB -1.000 40.986 42.059 -0.122 0.000 0.893 238 L HN 0.487 nan 8.230 nan 0.000 0.434 239 I N -3.391 117.011 120.570 -0.280 0.000 3.645 239 I HA -0.057 4.114 4.170 0.001 0.000 0.300 239 I C 1.707 177.661 176.117 -0.271 0.000 1.260 239 I CA 0.561 61.684 61.300 -0.296 0.000 1.365 239 I CB -0.132 37.633 38.000 -0.391 0.000 1.077 239 I HN 0.224 nan 8.210 nan 0.000 0.439 240 Q N 1.673 121.311 119.800 -0.270 0.000 2.373 240 Q HA 0.090 4.430 4.340 0.001 0.000 0.206 240 Q C -0.384 175.591 176.000 -0.042 0.000 0.942 240 Q CA 0.209 55.916 55.803 -0.159 0.000 0.953 240 Q CB 0.131 28.800 28.738 -0.115 0.000 1.022 240 Q HN 0.489 nan 8.270 nan 0.000 0.502 241 D N -0.723 119.668 120.400 -0.014 0.000 2.964 241 D HA 0.117 4.757 4.640 0.001 0.000 0.234 241 D C -2.228 174.063 176.300 -0.015 0.000 1.223 241 D CA -1.895 52.109 54.000 0.007 0.000 0.889 241 D CB 2.224 43.062 40.800 0.063 0.000 1.609 241 D HN -0.180 nan 8.370 nan 0.000 0.523 242 P HA -0.052 nan 4.420 nan 0.000 0.218 242 P C 0.984 178.252 177.300 -0.053 0.000 1.152 242 P CA 0.806 63.880 63.100 -0.045 0.000 0.826 242 P CB 1.042 32.716 31.700 -0.042 0.000 0.790 243 K N -0.551 119.798 120.400 -0.085 0.000 1.973 243 K HA -0.136 4.184 4.320 0.001 0.000 0.212 243 K C 2.411 178.988 176.600 -0.040 0.000 1.047 243 K CA 1.522 57.745 56.287 -0.107 0.000 0.937 243 K CB -1.000 31.383 32.500 -0.195 0.000 0.721 243 K HN -0.000 nan 8.250 nan 0.000 0.440 244 Y N 0.879 121.146 120.300 -0.056 0.000 2.151 244 Y HA -0.212 4.339 4.550 0.001 0.000 0.284 244 Y C 2.105 177.949 175.900 -0.093 0.000 1.166 244 Y CA 0.743 58.804 58.100 -0.064 0.000 1.163 244 Y CB -0.788 37.651 38.460 -0.036 0.000 0.974 244 Y HN 0.058 nan 8.280 nan 0.000 0.511 245 L N 0.190 121.448 121.223 0.059 0.000 2.079 245 L HA -0.210 4.131 4.340 0.001 0.000 0.210 245 L C 2.559 179.392 176.870 -0.062 0.000 1.081 245 L CA 2.197 57.023 54.840 -0.024 0.000 0.752 245 L CB -1.279 40.754 42.059 -0.044 0.000 0.896 245 L HN 0.322 nan 8.230 nan 0.000 0.433 246 S N -0.418 115.244 115.700 -0.063 0.000 2.368 246 S HA -0.210 4.260 4.470 0.001 0.000 0.225 246 S C 2.061 176.568 174.600 -0.155 0.000 1.030 246 S CA 1.643 59.788 58.200 -0.092 0.000 0.999 246 S CB -1.013 62.140 63.200 -0.078 0.000 0.844 246 S HN 0.553 nan 8.310 nan 0.000 0.459 247 I N 1.351 121.804 120.570 -0.195 0.000 2.252 247 I HA -0.086 4.085 4.170 0.001 0.000 0.245 247 I C 2.499 178.316 176.117 -0.500 0.000 1.102 247 I CA 0.912 61.970 61.300 -0.402 0.000 1.385 247 I CB -0.913 36.880 38.000 -0.345 0.000 1.064 247 I HN 0.207 nan 8.210 nan 0.000 0.414 248 V N 1.725 121.485 119.914 -0.257 0.000 2.287 248 V HA -0.300 3.821 4.120 0.001 0.000 0.248 248 V C 2.588 178.569 176.094 -0.189 0.000 1.053 248 V CA 1.996 64.194 62.300 -0.171 0.000 1.027 248 V CB -0.748 31.082 31.823 0.012 0.000 0.646 248 V HN 0.423 nan 8.190 nan 0.000 0.447 249 K N -0.374 119.940 120.400 -0.143 0.000 2.063 249 K HA -0.252 4.068 4.320 0.001 0.000 0.208 249 K C 2.209 178.739 176.600 -0.116 0.000 1.048 249 K CA 1.764 57.991 56.287 -0.099 0.000 0.928 249 K CB -0.250 32.204 32.500 -0.077 0.000 0.713 249 K HN 0.528 nan 8.250 nan 0.000 0.442 250 E N -0.079 120.007 120.200 -0.189 0.000 2.110 250 E HA -0.189 4.162 4.350 0.001 0.000 0.193 250 E C 1.649 178.206 176.600 -0.072 0.000 0.988 250 E CA 1.254 57.556 56.400 -0.163 0.000 0.804 250 E CB 0.085 29.622 29.700 -0.271 0.000 0.745 250 E HN 0.321 nan 8.360 nan 0.000 0.458 251 Y N -0.561 119.587 120.300 -0.253 0.000 2.397 251 Y HA 0.182 4.732 4.550 0.001 0.000 0.292 251 Y C 2.144 177.873 175.900 -0.286 0.000 1.115 251 Y CA 0.327 58.212 58.100 -0.357 0.000 1.208 251 Y CB -0.959 37.057 38.460 -0.740 0.000 1.046 251 Y HN 0.059 nan 8.280 nan 0.000 0.552 252 A N 0.546 123.324 122.820 -0.069 0.000 1.948 252 A HA -0.305 4.015 4.320 0.001 0.000 0.220 252 A C 2.120 179.707 177.584 0.005 0.000 1.177 252 A CA 2.385 54.435 52.037 0.023 0.000 0.636 252 A CB -0.927 18.090 19.000 0.029 0.000 0.815 252 A HN 0.511 nan 8.150 nan 0.000 0.449 253 N N -0.956 117.741 118.700 -0.006 0.000 2.333 253 N HA -0.038 4.702 4.740 0.001 0.000 0.178 253 N C -0.174 175.335 175.510 -0.002 0.000 1.018 253 N CA 1.007 54.054 53.050 -0.004 0.000 0.882 253 N CB 0.241 38.722 38.487 -0.010 0.000 0.984 253 N HN 0.402 nan 8.380 nan 0.000 0.434 254 D N -0.147 120.263 120.400 0.016 0.000 2.476 254 D HA 0.048 4.688 4.640 0.001 0.000 0.251 254 D C -0.132 176.175 176.300 0.011 0.000 1.291 254 D CA -0.182 53.824 54.000 0.010 0.000 0.939 254 D CB 1.290 42.108 40.800 0.031 0.000 1.221 254 D HN 0.167 nan 8.370 nan 0.000 0.567 255 Q N 2.666 122.420 119.800 -0.076 0.000 2.083 255 Q HA -0.114 4.226 4.340 0.001 0.000 0.198 255 Q C 0.836 176.668 176.000 -0.281 0.000 0.969 255 Q CA 1.135 56.829 55.803 -0.182 0.000 0.838 255 Q CB 0.356 28.875 28.738 -0.365 0.000 0.900 255 Q HN 0.536 nan 8.270 nan 0.000 0.436 256 D N 0.222 120.485 120.400 -0.228 0.000 2.221 256 D HA -0.174 4.466 4.640 0.001 0.000 0.204 256 D C 1.753 178.056 176.300 0.004 0.000 0.982 256 D CA 1.167 55.091 54.000 -0.128 0.000 0.857 256 D CB 0.135 40.900 40.800 -0.058 0.000 0.934 256 D HN 0.133 nan 8.370 nan 0.000 0.475 257 K N 1.129 121.545 120.400 0.027 0.000 2.021 257 K HA -0.137 4.183 4.320 0.001 0.000 0.205 257 K C 1.958 178.568 176.600 0.017 0.000 1.047 257 K CA 0.677 57.011 56.287 0.078 0.000 0.943 257 K CB -1.126 31.462 32.500 0.146 0.000 0.725 257 K HN 0.019 nan 8.250 nan 0.000 0.439 258 F N 1.038 120.856 119.950 -0.220 0.000 2.045 258 F HA -0.266 4.262 4.527 0.001 0.000 0.297 258 F C 1.726 177.480 175.800 -0.076 0.000 1.114 258 F CA 1.901 59.558 58.000 -0.571 0.000 1.207 258 F CB -0.924 37.843 39.000 -0.388 0.000 0.964 258 F HN 0.068 nan 8.300 nan 0.000 0.486 259 F N 1.343 121.013 119.950 -0.466 0.000 2.154 259 F HA -0.210 4.318 4.527 0.001 0.000 0.301 259 F C 2.596 178.269 175.800 -0.212 0.000 1.087 259 F CA 1.862 59.626 58.000 -0.393 0.000 1.274 259 F CB -1.409 37.537 39.000 -0.089 0.000 1.009 259 F HN 0.229 nan 8.300 nan 0.000 0.485 260 K N 0.189 120.633 120.400 0.072 0.000 2.062 260 K HA -0.153 4.168 4.320 0.001 0.000 0.205 260 K C 1.553 178.153 176.600 -0.001 0.000 1.051 260 K CA 1.903 58.218 56.287 0.046 0.000 0.941 260 K CB -0.284 32.251 32.500 0.058 0.000 0.719 260 K HN -0.003 nan 8.250 nan 0.000 0.440 261 D N 0.091 120.466 120.400 -0.041 0.000 2.178 261 D HA -0.128 4.512 4.640 0.001 0.000 0.202 261 D C 1.538 177.799 176.300 -0.066 0.000 0.974 261 D CA 0.815 54.795 54.000 -0.032 0.000 0.841 261 D CB -0.173 40.640 40.800 0.022 0.000 0.953 261 D HN 0.248 nan 8.370 nan 0.000 0.478 262 F N 1.715 121.493 119.950 -0.287 0.000 2.098 262 F HA -0.173 4.355 4.527 0.001 0.000 0.294 262 F C 2.386 178.117 175.800 -0.114 0.000 1.107 262 F CA 1.267 59.112 58.000 -0.258 0.000 1.234 262 F CB -0.215 38.493 39.000 -0.487 0.000 1.002 262 F HN -0.145 nan 8.300 nan 0.000 0.472 263 S N 0.583 116.327 115.700 0.074 0.000 2.374 263 S HA -0.270 4.201 4.470 0.001 0.000 0.227 263 S C 1.955 176.537 174.600 -0.030 0.000 1.037 263 S CA 1.580 59.809 58.200 0.048 0.000 1.024 263 S CB -0.588 62.637 63.200 0.042 0.000 0.861 263 S HN 0.369 nan 8.310 nan 0.000 0.456 264 K N 1.368 121.741 120.400 -0.044 0.000 2.001 264 K HA -0.117 4.203 4.320 0.001 0.000 0.214 264 K C 2.508 179.060 176.600 -0.081 0.000 1.050 264 K CA 1.536 57.791 56.287 -0.053 0.000 0.934 264 K CB -0.461 32.020 32.500 -0.032 0.000 0.718 264 K HN 0.409 nan 8.250 nan 0.000 0.443 265 A N 0.389 123.137 122.820 -0.120 0.000 1.968 265 A HA -0.121 4.200 4.320 0.001 0.000 0.217 265 A C 1.919 179.418 177.584 -0.141 0.000 1.169 265 A CA 0.840 52.798 52.037 -0.132 0.000 0.638 265 A CB -0.492 18.419 19.000 -0.149 0.000 0.812 265 A HN 0.312 nan 8.150 nan 0.000 0.446 266 F N 1.082 120.750 119.950 -0.471 0.000 2.113 266 F HA -0.106 4.421 4.527 0.001 0.000 0.297 266 F C 2.242 177.933 175.800 -0.181 0.000 1.103 266 F CA 1.779 59.499 58.000 -0.468 0.000 1.248 266 F CB -0.461 38.058 39.000 -0.801 0.000 0.999 266 F HN 0.477 nan 8.300 nan 0.000 0.475 267 E N 0.321 120.419 120.200 -0.170 0.000 2.150 267 E HA -0.235 4.116 4.350 0.001 0.000 0.193 267 E C 2.276 178.784 176.600 -0.152 0.000 0.985 267 E CA 1.372 57.670 56.400 -0.169 0.000 0.814 267 E CB -0.374 29.273 29.700 -0.089 0.000 0.752 267 E HN 0.432 nan 8.360 nan 0.000 0.466 268 K N 0.672 120.999 120.400 -0.120 0.000 2.057 268 K HA -0.141 4.179 4.320 0.001 0.000 0.207 268 K C 2.249 178.779 176.600 -0.117 0.000 1.049 268 K CA 1.200 57.427 56.287 -0.100 0.000 0.931 268 K CB -0.249 32.210 32.500 -0.067 0.000 0.714 268 K HN 0.280 nan 8.250 nan 0.000 0.440 269 L N 1.290 122.455 121.223 -0.096 0.000 1.990 269 L HA -0.219 4.121 4.340 0.001 0.000 0.213 269 L C 2.233 179.039 176.870 -0.106 0.000 1.072 269 L CA 1.632 56.448 54.840 -0.040 0.000 0.755 269 L CB -0.325 41.751 42.059 0.028 0.000 0.889 269 L HN 0.370 nan 8.230 nan 0.000 0.432 270 L N -1.014 120.092 121.223 -0.195 0.000 2.275 270 L HA -0.183 4.157 4.340 0.001 0.000 0.215 270 L C 1.943 178.755 176.870 -0.098 0.000 1.119 270 L CA 0.972 55.724 54.840 -0.147 0.000 0.790 270 L CB -0.349 41.586 42.059 -0.207 0.000 0.919 270 L HN 0.313 nan 8.230 nan 0.000 0.443 271 E N -0.816 119.312 120.200 -0.120 0.000 2.452 271 E HA 0.041 4.391 4.350 0.001 0.000 0.197 271 E C 0.162 176.616 176.600 -0.244 0.000 1.022 271 E CA -0.366 55.989 56.400 -0.076 0.000 0.890 271 E CB 0.373 30.095 29.700 0.036 0.000 0.918 271 E HN 0.339 nan 8.360 nan 0.000 0.496 272 N N 0.586 119.026 118.700 -0.435 0.000 2.353 272 N HA -0.037 4.704 4.740 0.001 0.000 0.248 272 N C 1.012 175.930 175.510 -0.988 0.000 1.240 272 N CA 1.514 53.999 53.050 -0.943 0.000 0.862 272 N CB 0.813 38.434 38.487 -1.442 0.000 1.086 272 N HN 0.325 nan 8.380 nan 0.000 0.453 273 G N 0.782 109.099 108.800 -0.806 0.000 2.205 273 G HA2 -0.288 3.672 3.960 0.001 0.000 0.261 273 G HA3 -0.288 3.672 3.960 0.001 0.000 0.261 273 G C 0.100 174.954 174.900 -0.075 0.000 0.980 273 G CA 0.056 45.045 45.100 -0.185 0.000 0.632 273 G HN 0.557 nan 8.290 nan 0.000 0.533 274 I N 1.846 122.256 120.570 -0.265 0.000 2.353 274 I HA 0.415 4.586 4.170 0.001 0.000 0.293 274 I C 0.195 175.957 176.117 -0.592 0.000 0.992 274 I CA -0.441 60.593 61.300 -0.442 0.000 1.268 274 I CB 1.820 39.522 38.000 -0.497 0.000 1.387 274 I HN -0.038 nan 8.210 nan 0.000 0.478 275 T N 6.574 120.808 114.554 -0.533 0.000 2.753 275 T HA 0.394 4.744 4.350 0.001 0.000 0.297 275 T C -0.388 174.036 174.700 -0.461 0.000 0.981 275 T CA -0.214 61.659 62.100 -0.378 0.000 0.956 275 T CB -0.060 68.683 68.868 -0.209 0.000 0.936 275 T HN 0.102 nan 8.240 nan 0.000 0.463 276 F N 4.998 124.911 119.950 -0.062 0.000 2.377 276 F HA 0.339 4.867 4.527 0.001 0.000 0.360 276 F C -1.343 174.421 175.800 -0.059 0.000 1.147 276 F CA -2.522 55.436 58.000 -0.070 0.000 1.170 276 F CB -0.279 38.655 39.000 -0.111 0.000 1.339 276 F HN 0.403 nan 8.300 nan 0.000 0.552 277 P HA -0.114 nan 4.420 nan 0.000 0.277 277 P C 1.193 178.523 177.300 0.050 0.000 1.309 277 P CA -0.065 63.072 63.100 0.062 0.000 0.908 277 P CB 0.729 32.461 31.700 0.053 0.000 1.178 278 K N 0.526 120.940 120.400 0.024 0.000 2.078 278 K HA -0.069 4.252 4.320 0.001 0.000 0.203 278 K C 0.459 177.059 176.600 0.000 0.000 1.043 278 K CA 1.362 57.652 56.287 0.005 0.000 0.960 278 K CB -0.485 32.016 32.500 0.003 0.000 0.761 278 K HN 0.463 nan 8.250 nan 0.000 0.448 279 D N 1.707 122.114 120.400 0.013 0.000 3.032 279 D HA 0.161 4.801 4.640 0.001 0.000 0.241 279 D C -0.668 175.651 176.300 0.032 0.000 1.196 279 D CA -0.121 53.890 54.000 0.019 0.000 0.927 279 D CB 0.314 41.128 40.800 0.024 0.000 1.129 279 D HN 0.302 nan 8.370 nan 0.000 0.458 280 A N 1.404 124.232 122.820 0.013 0.000 2.455 280 A HA 0.605 4.925 4.320 0.001 0.000 0.300 280 A C -2.885 174.651 177.584 -0.079 0.000 1.040 280 A CA -1.349 50.687 52.037 -0.002 0.000 0.697 280 A CB 1.547 20.566 19.000 0.032 0.000 1.265 280 A HN 0.019 nan 8.150 nan 0.000 0.407 281 P HA 0.461 nan 4.420 nan 0.000 0.279 281 P C -0.014 177.034 177.300 -0.420 0.000 1.239 281 P CA -0.115 62.851 63.100 -0.224 0.000 0.789 281 P CB 1.218 32.811 31.700 -0.178 0.000 0.933 282 S N 3.102 118.557 115.700 -0.408 0.000 2.608 282 S HA 0.288 4.758 4.470 0.001 0.000 0.261 282 S C -2.160 172.024 174.600 -0.694 0.000 1.314 282 S CA -0.787 57.139 58.200 -0.456 0.000 0.992 282 S CB -0.737 62.277 63.200 -0.311 0.000 0.935 282 S HN 0.398 nan 8.310 nan 0.000 0.564 283 P HA 0.096 nan 4.420 nan 0.000 0.265 283 P C -0.810 176.183 177.300 -0.511 0.000 1.187 283 P CA 0.315 63.073 63.100 -0.570 0.000 0.766 283 P CB 0.119 31.610 31.700 -0.349 0.000 0.820 284 F N 2.173 121.980 119.950 -0.238 0.000 2.378 284 F HA 0.433 4.960 4.527 0.001 0.000 0.325 284 F C 0.897 176.478 175.800 -0.366 0.000 1.097 284 F CA -0.266 57.544 58.000 -0.316 0.000 1.079 284 F CB 0.521 39.204 39.000 -0.527 0.000 1.240 284 F HN 0.083 nan 8.300 nan 0.000 0.519 285 I N 3.015 123.503 120.570 -0.136 0.000 2.503 285 I HA 0.199 4.369 4.170 0.001 0.000 0.282 285 I C -1.064 174.995 176.117 -0.097 0.000 1.059 285 I CA -0.445 60.794 61.300 -0.102 0.000 1.081 285 I CB 0.963 38.934 38.000 -0.048 0.000 1.210 285 I HN 0.333 nan 8.210 nan 0.000 0.450 286 F N 4.598 124.576 119.950 0.047 0.000 2.382 286 F HA 0.344 4.871 4.527 0.001 0.000 0.331 286 F C 1.090 176.717 175.800 -0.289 0.000 1.121 286 F CA -0.473 57.396 58.000 -0.218 0.000 1.183 286 F CB 0.712 39.271 39.000 -0.735 0.000 1.207 286 F HN 0.181 nan 8.300 nan 0.000 0.555 287 K N 1.232 121.581 120.400 -0.085 0.000 2.276 287 K HA 0.235 4.556 4.320 0.001 0.000 0.283 287 K C 0.181 176.664 176.600 -0.195 0.000 1.044 287 K CA -0.482 55.758 56.287 -0.078 0.000 0.944 287 K CB 0.884 33.386 32.500 0.003 0.000 1.012 287 K HN 0.791 nan 8.250 nan 0.000 0.472 288 T N 0.199 114.757 114.554 0.007 0.000 2.856 288 T HA 0.020 4.371 4.350 0.001 0.000 0.306 288 T C 1.438 176.220 174.700 0.136 0.000 1.062 288 T CA -0.763 61.443 62.100 0.177 0.000 1.083 288 T CB 0.515 69.478 68.868 0.159 0.000 0.984 288 T HN 0.307 nan 8.240 nan 0.000 0.542 289 L N 1.082 122.412 121.223 0.179 0.000 1.990 289 L HA -0.059 4.281 4.340 0.001 0.000 0.213 289 L C 2.854 179.774 176.870 0.083 0.000 1.072 289 L CA 2.261 57.172 54.840 0.119 0.000 0.755 289 L CB -1.441 40.683 42.059 0.108 0.000 0.889 289 L HN 1.023 nan 8.230 nan 0.000 0.432 290 E N -0.620 119.629 120.200 0.083 0.000 2.273 290 E HA -0.250 4.100 4.350 0.001 0.000 0.198 290 E C 1.725 178.361 176.600 0.059 0.000 1.002 290 E CA 1.543 57.984 56.400 0.067 0.000 0.828 290 E CB 0.042 29.784 29.700 0.069 0.000 0.747 290 E HN 0.596 nan 8.360 nan 0.000 0.491 291 E N -0.885 119.351 120.200 0.060 0.000 2.452 291 E HA -0.018 4.333 4.350 0.001 0.000 0.197 291 E C 1.291 177.918 176.600 0.045 0.000 1.022 291 E CA 0.241 56.671 56.400 0.049 0.000 0.890 291 E CB 0.398 30.126 29.700 0.047 0.000 0.918 291 E HN 0.374 nan 8.360 nan 0.000 0.496 292 Q N -0.442 119.387 119.800 0.049 0.000 2.282 292 Q HA 0.193 4.533 4.340 0.001 0.000 0.206 292 Q C 0.709 176.734 176.000 0.042 0.000 0.878 292 Q CA 0.303 56.133 55.803 0.045 0.000 0.944 292 Q CB 1.049 29.814 28.738 0.045 0.000 1.100 292 Q HN 0.187 nan 8.270 nan 0.000 0.509 293 G N 1.677 110.503 108.800 0.044 0.000 2.350 293 G HA2 -0.245 3.716 3.960 0.001 0.000 0.298 293 G HA3 -0.245 3.716 3.960 0.001 0.000 0.298 293 G C -0.446 174.478 174.900 0.040 0.000 1.037 293 G CA 0.048 45.172 45.100 0.040 0.000 1.074 293 G HN 0.119 nan 8.290 nan 0.000 0.511 294 L N 0.000 121.250 121.223 0.045 0.000 2.949 294 L HA 0.000 4.340 4.340 0.001 0.000 0.249 294 L CA 0.000 54.866 54.840 0.044 0.000 0.813 294 L CB 0.000 42.087 42.059 0.047 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502