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 1wu6_1_A DATA FIRST_RESID 6 DATA SEQUENCE EGAFYTREYR NLFKEFGYSE AEIQERVKDT WEQLFGDNPE TKIYYEVGDD DATA SEQUENCE LGYLLDTGNL DVRTAGMSYG MMMAVQMDRK DIFDRIWNWT MKNMYMTEGV DATA SEQUENCE HAGYFAWSCQ PDGTKNSWGP APDGEEYFAL ALFFASHRWG DGDEQPFNYS DATA SEQUENCE EQARKLLHTC VHNGEGGPGH PMWNRDNKLI KFIPEVEFSD PSYHLPHFYE DATA SEQUENCE LFSLWANEED RVFWKEAAEA SREYLKIACH PETGLAPEYA YYDGTPNDEK DATA SEQUENCE GYGHFFSDSY RVAANIGLDA EWFGGSEWSA EEINKIQAFF ADKEPEDYRR DATA SEQUENCE YKIDGEPFEE KSLHPVGLIA TNAMGSLASV DGPYAKANVD LFWNTPVRTG DATA SEQUENCE NRRYYDNCLY LFAMLALSGN FKIWFP 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.682 176.600 0.137 0.000 1.382 6 E CA 0.000 56.444 56.400 0.073 0.000 0.976 6 E CB 0.000 29.705 29.700 0.008 0.000 0.812 7 G N 0.373 109.338 108.800 0.275 0.000 2.599 7 G HA2 0.408 4.367 3.960 -0.001 0.000 0.264 7 G HA3 0.408 4.367 3.960 -0.001 0.000 0.264 7 G C 0.908 175.811 174.900 0.005 0.000 1.200 7 G CA -0.201 44.983 45.100 0.141 0.000 0.896 7 G HN 0.693 nan 8.290 nan 0.000 0.536 8 A N 0.140 122.851 122.820 -0.181 0.000 2.070 8 A HA -0.036 4.284 4.320 -0.001 0.000 0.220 8 A C 1.951 179.267 177.584 -0.446 0.000 1.159 8 A CA 1.619 53.364 52.037 -0.487 0.000 0.656 8 A CB -0.523 17.877 19.000 -1.000 0.000 0.800 8 A HN 0.790 nan 8.150 nan 0.000 0.453 9 F N -0.405 119.190 119.950 -0.592 0.000 2.161 9 F HA -0.219 4.307 4.527 -0.001 0.000 0.300 9 F C 1.837 177.316 175.800 -0.536 0.000 1.089 9 F CA 1.818 59.433 58.000 -0.642 0.000 1.282 9 F CB -0.222 38.068 39.000 -1.182 0.000 1.010 9 F HN 0.336 nan 8.300 nan 0.000 0.485 10 Y N -0.338 119.871 120.300 -0.152 0.000 2.301 10 Y HA -0.019 4.531 4.550 -0.001 0.000 0.295 10 Y C 2.868 178.620 175.900 -0.247 0.000 1.126 10 Y CA 1.381 59.362 58.100 -0.197 0.000 1.154 10 Y CB -1.302 37.150 38.460 -0.014 0.000 1.075 10 Y HN 0.088 nan 8.280 nan 0.000 0.534 11 T N -2.776 111.740 114.554 -0.063 0.000 3.023 11 T HA 0.017 4.366 4.350 -0.001 0.000 0.266 11 T C 0.930 175.501 174.700 -0.215 0.000 1.093 11 T CA 0.446 62.470 62.100 -0.126 0.000 1.129 11 T CB -0.074 68.729 68.868 -0.109 0.000 0.899 11 T HN 0.133 nan 8.240 nan 0.000 0.491 12 R N 0.804 121.111 120.500 -0.321 0.000 3.951 12 R HA -0.104 4.235 4.340 -0.001 0.000 0.352 12 R C -0.829 175.297 176.300 -0.290 0.000 1.178 12 R CA 0.822 56.732 56.100 -0.318 0.000 0.949 12 R CB -2.698 27.455 30.300 -0.244 0.000 1.452 12 R HN 0.718 nan 8.270 nan 0.000 0.540 13 E N -0.007 119.965 120.200 -0.380 0.000 2.199 13 E HA 0.394 4.744 4.350 -0.001 0.000 0.265 13 E C -0.864 175.499 176.600 -0.395 0.000 0.882 13 E CA -0.637 55.621 56.400 -0.235 0.000 0.759 13 E CB 1.161 30.787 29.700 -0.123 0.000 1.148 13 E HN 0.023 nan 8.360 nan 0.000 0.412 14 Y N 1.120 121.405 120.300 -0.025 0.000 2.330 14 Y HA 0.265 4.815 4.550 -0.001 0.000 0.336 14 Y C 0.613 176.520 175.900 0.012 0.000 1.036 14 Y CA -0.860 57.246 58.100 0.009 0.000 1.125 14 Y CB 1.163 39.640 38.460 0.029 0.000 1.194 14 Y HN 0.299 nan 8.280 nan 0.000 0.469 15 R N 2.930 123.493 120.500 0.106 0.000 2.449 15 R HA 0.030 4.369 4.340 -0.001 0.000 0.296 15 R C -0.419 175.911 176.300 0.051 0.000 1.047 15 R CA -0.108 56.017 56.100 0.041 0.000 1.018 15 R CB 0.279 30.569 30.300 -0.017 0.000 0.962 15 R HN 0.662 nan 8.270 nan 0.000 0.428 16 N N 5.532 124.255 118.700 0.039 0.000 2.801 16 N HA -0.000 4.739 4.740 -0.001 0.000 0.235 16 N C 0.621 176.116 175.510 -0.024 0.000 1.069 16 N CA -0.204 52.883 53.050 0.062 0.000 0.946 16 N CB 0.795 39.350 38.487 0.113 0.000 1.212 16 N HN 0.620 nan 8.380 nan 0.000 0.509 17 L N 3.490 124.621 121.223 -0.153 0.000 2.131 17 L HA 0.050 4.390 4.340 -0.001 0.000 0.210 17 L C 1.285 178.002 176.870 -0.255 0.000 1.092 17 L CA 1.549 56.164 54.840 -0.375 0.000 0.759 17 L CB -0.624 41.141 42.059 -0.491 0.000 0.903 17 L HN 0.370 nan 8.230 nan 0.000 0.435 18 F N 0.209 120.172 119.950 0.021 0.000 2.095 18 F HA -0.234 4.293 4.527 -0.001 0.000 0.298 18 F C 2.590 178.512 175.800 0.204 0.000 1.104 18 F CA 1.833 59.930 58.000 0.163 0.000 1.232 18 F CB -0.823 38.254 39.000 0.129 0.000 0.987 18 F HN 0.104 nan 8.300 nan 0.000 0.475 19 K N 0.527 121.109 120.400 0.303 0.000 2.057 19 K HA -0.183 4.136 4.320 -0.001 0.000 0.207 19 K C 1.884 178.556 176.600 0.119 0.000 1.049 19 K CA 1.677 58.076 56.287 0.187 0.000 0.931 19 K CB -0.179 32.401 32.500 0.135 0.000 0.714 19 K HN 0.276 nan 8.250 nan 0.000 0.440 20 E N -0.574 119.649 120.200 0.038 0.000 2.204 20 E HA -0.150 4.200 4.350 -0.001 0.000 0.195 20 E C 1.041 177.744 176.600 0.173 0.000 0.990 20 E CA 0.639 57.043 56.400 0.007 0.000 0.821 20 E CB 0.032 29.644 29.700 -0.147 0.000 0.750 20 E HN 0.274 nan 8.360 nan 0.000 0.477 21 F N -0.435 119.574 119.950 0.099 0.000 2.692 21 F HA 0.263 4.790 4.527 -0.000 0.000 0.303 21 F C 1.581 177.336 175.800 -0.074 0.000 1.114 21 F CA 0.415 58.453 58.000 0.062 0.000 1.361 21 F CB 0.508 39.607 39.000 0.165 0.000 1.063 21 F HN 0.057 nan 8.300 nan 0.000 0.550 22 G N -1.174 107.676 108.800 0.084 0.000 2.195 22 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.224 22 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.224 22 G C 0.044 174.774 174.900 -0.284 0.000 0.990 22 G CA -0.608 44.410 45.100 -0.137 0.000 0.639 22 G HN 0.240 nan 8.290 nan 0.000 0.514 23 Y N 2.468 122.712 120.300 -0.093 0.000 2.346 23 Y HA 0.483 5.033 4.550 -0.001 0.000 0.330 23 Y C 1.384 177.222 175.900 -0.104 0.000 1.178 23 Y CA 0.133 58.087 58.100 -0.244 0.000 1.331 23 Y CB 1.096 39.248 38.460 -0.514 0.000 1.253 23 Y HN 0.359 nan 8.280 nan 0.000 0.529 24 S N 1.398 117.125 115.700 0.046 0.000 2.580 24 S HA 0.060 4.530 4.470 -0.001 0.000 0.274 24 S C 1.015 175.676 174.600 0.102 0.000 1.329 24 S CA -0.280 57.957 58.200 0.062 0.000 1.036 24 S CB 0.948 64.177 63.200 0.049 0.000 0.919 24 S HN 0.837 nan 8.310 nan 0.000 0.515 25 E N 2.780 123.034 120.200 0.091 0.000 2.085 25 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 25 E C 1.998 178.658 176.600 0.100 0.000 0.994 25 E CA 1.342 57.802 56.400 0.100 0.000 0.801 25 E CB -0.753 28.993 29.700 0.078 0.000 0.743 25 E HN 0.784 nan 8.360 nan 0.000 0.453 26 A N 1.635 124.507 122.820 0.086 0.000 1.877 26 A HA -0.198 4.121 4.320 -0.001 0.000 0.216 26 A C 2.164 179.811 177.584 0.105 0.000 1.186 26 A CA 1.576 53.662 52.037 0.081 0.000 0.620 26 A CB -0.377 18.663 19.000 0.065 0.000 0.822 26 A HN 0.177 nan 8.150 nan 0.000 0.443 27 E N -0.102 120.182 120.200 0.141 0.000 2.150 27 E HA -0.102 4.248 4.350 -0.001 0.000 0.193 27 E C 1.941 178.705 176.600 0.273 0.000 0.985 27 E CA 0.842 57.370 56.400 0.215 0.000 0.814 27 E CB -0.351 29.523 29.700 0.290 0.000 0.752 27 E HN 0.749 nan 8.360 nan 0.000 0.466 28 I N 0.965 121.679 120.570 0.241 0.000 2.202 28 I HA -0.284 3.886 4.170 -0.001 0.000 0.242 28 I C 2.833 179.023 176.117 0.121 0.000 1.091 28 I CA 1.091 62.515 61.300 0.207 0.000 1.368 28 I CB -0.270 37.853 38.000 0.204 0.000 1.058 28 I HN 0.104 nan 8.210 nan 0.000 0.410 29 Q N 1.332 121.198 119.800 0.110 0.000 2.061 29 Q HA -0.306 4.034 4.340 -0.001 0.000 0.204 29 Q C 2.152 178.182 176.000 0.050 0.000 0.984 29 Q CA 2.180 58.029 55.803 0.076 0.000 0.846 29 Q CB -0.155 28.623 28.738 0.065 0.000 0.902 29 Q HN 0.519 nan 8.270 nan 0.000 0.421 30 E N -0.253 119.976 120.200 0.049 0.000 2.077 30 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 30 E C 2.145 178.735 176.600 -0.017 0.000 0.989 30 E CA 1.142 57.556 56.400 0.024 0.000 0.800 30 E CB -0.047 29.673 29.700 0.034 0.000 0.746 30 E HN 0.143 nan 8.360 nan 0.000 0.452 31 R N 0.294 120.754 120.500 -0.066 0.000 2.075 31 R HA -0.080 4.260 4.340 -0.001 0.000 0.232 31 R C 2.182 178.422 176.300 -0.101 0.000 1.126 31 R CA 1.371 57.345 56.100 -0.209 0.000 0.963 31 R CB -0.711 29.264 30.300 -0.541 0.000 0.858 31 R HN 0.132 nan 8.270 nan 0.000 0.435 32 V N 1.019 120.925 119.914 -0.014 0.000 2.295 32 V HA -0.235 3.885 4.120 -0.001 0.000 0.246 32 V C 2.394 178.547 176.094 0.098 0.000 1.049 32 V CA 2.209 64.554 62.300 0.074 0.000 1.024 32 V CB -0.549 31.336 31.823 0.103 0.000 0.648 32 V HN 0.409 nan 8.190 nan 0.000 0.447 33 K N -0.072 120.368 120.400 0.067 0.000 2.057 33 K HA -0.235 4.085 4.320 -0.001 0.000 0.207 33 K C 1.840 178.525 176.600 0.140 0.000 1.049 33 K CA 2.000 58.344 56.287 0.095 0.000 0.931 33 K CB -0.254 32.276 32.500 0.049 0.000 0.714 33 K HN 0.438 nan 8.250 nan 0.000 0.440 34 D N 0.010 120.446 120.400 0.060 0.000 2.144 34 D HA -0.116 4.524 4.640 -0.001 0.000 0.199 34 D C 1.797 178.112 176.300 0.024 0.000 0.984 34 D CA 1.426 55.441 54.000 0.025 0.000 0.834 34 D CB -0.411 40.365 40.800 -0.041 0.000 0.955 34 D HN 0.284 nan 8.370 nan 0.000 0.465 35 T N 0.590 115.168 114.554 0.041 0.000 2.708 35 T HA -0.163 4.187 4.350 -0.001 0.000 0.266 35 T C 1.642 176.409 174.700 0.112 0.000 1.037 35 T CA 0.904 63.028 62.100 0.039 0.000 1.146 35 T CB -0.313 68.640 68.868 0.142 0.000 0.865 35 T HN 0.379 nan 8.240 nan 0.000 0.435 36 W N 2.339 123.655 121.300 0.027 0.000 2.335 36 W HA -0.142 4.517 4.660 -0.001 0.000 0.311 36 W C 1.730 178.315 176.519 0.111 0.000 1.213 36 W CA 1.216 58.604 57.345 0.072 0.000 1.274 36 W CB -0.226 29.222 29.460 -0.020 0.000 1.148 36 W HN 0.198 nan 8.180 nan 0.000 0.498 37 E N 0.557 120.830 120.200 0.121 0.000 2.110 37 E HA -0.227 4.123 4.350 -0.001 0.000 0.193 37 E C 2.086 178.623 176.600 -0.105 0.000 0.988 37 E CA 1.479 57.877 56.400 -0.003 0.000 0.804 37 E CB -0.705 29.048 29.700 0.088 0.000 0.745 37 E HN 0.585 nan 8.360 nan 0.000 0.458 38 Q N -0.348 119.393 119.800 -0.099 0.000 2.224 38 Q HA -0.093 4.247 4.340 -0.001 0.000 0.203 38 Q C 1.809 177.680 176.000 -0.214 0.000 0.970 38 Q CA 0.689 56.404 55.803 -0.147 0.000 0.865 38 Q CB 0.108 28.750 28.738 -0.159 0.000 0.922 38 Q HN 0.145 nan 8.270 nan 0.000 0.445 39 L N -2.063 119.011 121.223 -0.247 0.000 2.253 39 L HA 0.052 4.391 4.340 -0.001 0.000 0.205 39 L C 1.316 177.788 176.870 -0.663 0.000 1.078 39 L CA 1.369 55.970 54.840 -0.399 0.000 0.805 39 L CB 0.052 41.914 42.059 -0.328 0.000 0.963 39 L HN 0.093 nan 8.230 nan 0.000 0.459 40 F N -1.122 118.449 119.950 -0.632 0.000 2.720 40 F HA 0.387 4.913 4.527 -0.001 0.000 0.301 40 F C 1.566 177.160 175.800 -0.342 0.000 1.103 40 F CA -0.179 57.445 58.000 -0.628 0.000 1.291 40 F CB -0.125 38.029 39.000 -1.409 0.000 1.086 40 F HN -0.015 nan 8.300 nan 0.000 0.592 41 G N -0.142 108.555 108.800 -0.172 0.000 2.543 41 G HA2 0.137 4.097 3.960 -0.001 0.000 0.290 41 G HA3 0.137 4.097 3.960 -0.001 0.000 0.290 41 G C -0.458 174.374 174.900 -0.112 0.000 1.310 41 G CA -0.390 44.663 45.100 -0.078 0.000 1.025 41 G HN 0.180 nan 8.290 nan 0.000 0.502 42 D N 0.021 120.378 120.400 -0.070 0.000 2.845 42 D HA 0.008 4.647 4.640 -0.001 0.000 0.235 42 D C -0.590 175.665 176.300 -0.075 0.000 1.158 42 D CA -0.382 53.570 54.000 -0.080 0.000 0.990 42 D CB -0.407 40.368 40.800 -0.042 0.000 1.094 42 D HN 0.068 nan 8.370 nan 0.000 0.486 43 N N 2.314 120.951 118.700 -0.106 0.000 2.898 43 N HA 0.158 4.898 4.740 -0.001 0.000 0.245 43 N C -1.908 173.545 175.510 -0.094 0.000 1.185 43 N CA -1.357 51.639 53.050 -0.089 0.000 0.879 43 N CB 1.769 40.198 38.487 -0.097 0.000 1.157 43 N HN 0.077 nan 8.380 nan 0.000 0.503 44 P HA -0.230 nan 4.420 nan 0.000 0.219 44 P C 0.858 178.148 177.300 -0.016 0.000 1.158 44 P CA 1.692 64.778 63.100 -0.023 0.000 0.895 44 P CB 0.378 32.076 31.700 -0.003 0.000 0.792 45 E N -1.773 118.410 120.200 -0.028 0.000 2.358 45 E HA -0.066 4.284 4.350 -0.001 0.000 0.195 45 E C 1.422 177.999 176.600 -0.038 0.000 1.010 45 E CA 1.636 58.022 56.400 -0.022 0.000 0.856 45 E CB -0.594 29.091 29.700 -0.024 0.000 0.795 45 E HN 0.441 nan 8.360 nan 0.000 0.504 46 T N -1.044 113.466 114.554 -0.074 0.000 2.955 46 T HA 0.040 4.389 4.350 -0.001 0.000 0.251 46 T C 0.812 175.422 174.700 -0.149 0.000 1.002 46 T CA -0.533 61.503 62.100 -0.106 0.000 0.970 46 T CB -0.118 68.667 68.868 -0.138 0.000 1.091 46 T HN 0.065 nan 8.240 nan 0.000 0.495 47 K N 2.463 122.750 120.400 -0.188 0.000 2.380 47 K HA 0.299 4.618 4.320 -0.001 0.000 0.267 47 K C 0.807 177.213 176.600 -0.323 0.000 0.990 47 K CA 0.037 56.129 56.287 -0.326 0.000 0.946 47 K CB 0.454 32.697 32.500 -0.430 0.000 0.937 47 K HN 0.501 nan 8.250 nan 0.000 0.491 48 I N -2.786 117.513 120.570 -0.452 0.000 4.557 48 I HA 0.221 4.391 4.170 -0.001 0.000 0.333 48 I C -0.647 175.222 176.117 -0.413 0.000 1.332 48 I CA -0.735 60.407 61.300 -0.264 0.000 1.240 48 I CB 0.354 38.297 38.000 -0.095 0.000 1.312 48 I HN 0.563 nan 8.210 nan 0.000 0.457 49 Y N 2.305 122.053 120.300 -0.920 0.000 2.341 49 Y HA 0.653 5.203 4.550 -0.001 0.000 0.337 49 Y C -1.662 173.638 175.900 -1.001 0.000 1.014 49 Y CA -1.159 56.434 58.100 -0.845 0.000 1.111 49 Y CB 0.975 38.851 38.460 -0.974 0.000 1.194 49 Y HN 0.025 nan 8.280 nan 0.000 0.462 50 Y N 3.661 123.190 120.300 -1.285 0.000 2.391 50 Y HA 0.381 4.931 4.550 -0.001 0.000 0.341 50 Y C -0.194 174.946 175.900 -1.267 0.000 0.965 50 Y CA -1.082 56.319 58.100 -1.166 0.000 1.067 50 Y CB 1.793 39.628 38.460 -1.042 0.000 1.199 50 Y HN 0.585 nan 8.280 nan 0.000 0.450 51 E N 1.696 121.488 120.200 -0.681 0.000 2.277 51 E HA 0.658 5.007 4.350 -0.001 0.000 0.274 51 E C -1.424 175.106 176.600 -0.117 0.000 1.022 51 E CA -0.659 55.524 56.400 -0.362 0.000 0.853 51 E CB 1.415 31.016 29.700 -0.164 0.000 1.086 51 E HN 0.383 nan 8.360 nan 0.000 0.397 52 V N 3.760 123.690 119.914 0.028 0.000 2.482 52 V HA 0.517 4.637 4.120 -0.001 0.000 0.295 52 V C 0.579 176.749 176.094 0.126 0.000 1.026 52 V CA 0.098 62.472 62.300 0.123 0.000 0.856 52 V CB 0.706 32.691 31.823 0.269 0.000 1.001 52 V HN 1.029 nan 8.190 nan 0.000 0.424 53 G N 4.546 113.400 108.800 0.090 0.000 2.564 53 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.273 53 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.273 53 G C 0.248 175.197 174.900 0.081 0.000 1.242 53 G CA 0.588 45.737 45.100 0.081 0.000 0.951 53 G HN 0.620 nan 8.290 nan 0.000 0.564 54 D N 1.020 121.469 120.400 0.081 0.000 2.398 54 D HA 0.175 4.815 4.640 -0.001 0.000 0.210 54 D C 1.111 177.470 176.300 0.098 0.000 1.094 54 D CA 1.067 55.113 54.000 0.077 0.000 0.839 54 D CB 0.317 41.150 40.800 0.055 0.000 0.963 54 D HN 0.531 nan 8.370 nan 0.000 0.506 55 D N -0.360 120.117 120.400 0.128 0.000 2.562 55 D HA 0.099 4.739 4.640 -0.001 0.000 0.246 55 D C 0.319 176.758 176.300 0.232 0.000 1.347 55 D CA -0.089 54.010 54.000 0.164 0.000 0.800 55 D CB 0.064 40.952 40.800 0.147 0.000 1.111 55 D HN 0.062 nan 8.370 nan 0.000 0.508 56 L N -0.218 121.151 121.223 0.244 0.000 2.333 56 L HA 0.897 5.236 4.340 -0.001 0.000 0.263 56 L C 0.067 177.125 176.870 0.312 0.000 1.014 56 L CA -0.850 54.198 54.840 0.346 0.000 0.820 56 L CB 2.510 44.809 42.059 0.400 0.000 1.352 56 L HN 0.131 nan 8.230 nan 0.000 0.421 57 G N 0.537 109.548 108.800 0.352 0.000 2.579 57 G HA2 0.581 4.541 3.960 -0.001 0.000 0.292 57 G HA3 0.581 4.541 3.960 -0.001 0.000 0.292 57 G C -2.317 172.601 174.900 0.029 0.000 1.484 57 G CA -0.429 44.739 45.100 0.114 0.000 0.813 57 G HN 0.602 nan 8.290 nan 0.000 0.515 58 Y N -1.306 118.843 120.300 -0.252 0.000 2.656 58 Y HA 0.815 5.365 4.550 -0.001 0.000 0.334 58 Y C -1.869 173.950 175.900 -0.134 0.000 1.179 58 Y CA -1.768 56.106 58.100 -0.376 0.000 1.050 58 Y CB 1.186 38.981 38.460 -1.108 0.000 1.308 58 Y HN 0.493 nan 8.280 nan 0.000 0.456 59 L N 2.932 124.228 121.223 0.121 0.000 2.307 59 L HA 0.530 4.869 4.340 -0.001 0.000 0.284 59 L C -0.833 176.123 176.870 0.144 0.000 1.023 59 L CA -0.615 54.299 54.840 0.124 0.000 0.810 59 L CB 1.568 43.739 42.059 0.187 0.000 1.231 59 L HN 0.705 nan 8.230 nan 0.000 0.423 60 L N 3.553 124.869 121.223 0.155 0.000 2.275 60 L HA 0.391 4.731 4.340 -0.001 0.000 0.288 60 L C -0.158 176.503 176.870 -0.350 0.000 1.046 60 L CA -0.054 54.793 54.840 0.011 0.000 0.805 60 L CB 0.994 43.141 42.059 0.147 0.000 1.193 60 L HN 0.509 nan 8.230 nan 0.000 0.426 61 D N 2.930 122.944 120.400 -0.645 0.000 2.383 61 D HA -0.002 4.637 4.640 -0.001 0.000 0.245 61 D C 1.167 177.295 176.300 -0.288 0.000 1.263 61 D CA 0.474 53.886 54.000 -0.980 0.000 0.936 61 D CB 1.118 41.520 40.800 -0.664 0.000 1.053 61 D HN 0.796 nan 8.370 nan 0.000 0.507 62 T N 0.466 114.973 114.554 -0.077 0.000 2.803 62 T HA -0.096 4.254 4.350 -0.001 0.000 0.269 62 T C 1.853 176.586 174.700 0.056 0.000 1.052 62 T CA 1.025 63.147 62.100 0.037 0.000 1.136 62 T CB -0.205 68.737 68.868 0.122 0.000 0.864 62 T HN 0.333 nan 8.240 nan 0.000 0.467 63 G N 1.073 109.938 108.800 0.108 0.000 2.464 63 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.217 63 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.217 63 G C 1.580 176.524 174.900 0.074 0.000 1.138 63 G CA 0.168 45.341 45.100 0.121 0.000 0.793 63 G HN 0.530 nan 8.290 nan 0.000 0.539 64 N N 0.102 118.824 118.700 0.037 0.000 2.184 64 N HA 0.157 4.897 4.740 -0.001 0.000 0.206 64 N C 0.550 176.040 175.510 -0.033 0.000 1.151 64 N CA -0.133 52.928 53.050 0.019 0.000 0.878 64 N CB 0.819 39.331 38.487 0.042 0.000 1.014 64 N HN 0.166 nan 8.380 nan 0.000 0.512 65 L N 1.874 123.062 121.223 -0.058 0.000 3.678 65 L HA -0.254 4.085 4.340 -0.001 0.000 0.425 65 L C -0.772 176.027 176.870 -0.119 0.000 1.240 65 L CA 0.731 55.520 54.840 -0.083 0.000 0.876 65 L CB -1.820 40.204 42.059 -0.058 0.000 1.766 65 L HN 0.319 nan 8.230 nan 0.000 0.917 66 D N -1.967 118.339 120.400 -0.157 0.000 2.652 66 D HA 0.682 5.322 4.640 -0.001 0.000 0.285 66 D C -0.410 175.750 176.300 -0.232 0.000 1.173 66 D CA -0.596 53.291 54.000 -0.188 0.000 0.981 66 D CB 1.896 42.576 40.800 -0.200 0.000 1.440 66 D HN -0.176 nan 8.370 nan 0.000 0.485 67 V N 0.262 120.042 119.914 -0.223 0.000 2.409 67 V HA 0.526 4.646 4.120 -0.001 0.000 0.291 67 V C 0.025 176.050 176.094 -0.115 0.000 1.020 67 V CA -0.701 61.469 62.300 -0.217 0.000 0.848 67 V CB 1.122 32.721 31.823 -0.374 0.000 0.990 67 V HN 0.390 nan 8.190 nan 0.000 0.430 68 R N 1.859 122.326 120.500 -0.054 0.000 2.664 68 R HA 0.437 4.776 4.340 -0.001 0.000 0.286 68 R C 1.274 177.653 176.300 0.132 0.000 0.967 68 R CA -0.209 55.930 56.100 0.065 0.000 0.933 68 R CB 1.703 32.099 30.300 0.160 0.000 1.146 68 R HN 0.831 nan 8.270 nan 0.000 0.468 69 T N -1.433 113.244 114.554 0.205 0.000 2.833 69 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 69 T C 1.897 176.490 174.700 -0.178 0.000 1.054 69 T CA 1.202 63.401 62.100 0.165 0.000 1.135 69 T CB -0.124 68.938 68.868 0.324 0.000 0.869 69 T HN 0.617 nan 8.240 nan 0.000 0.466 70 A N 1.873 124.590 122.820 -0.171 0.000 1.902 70 A HA 0.245 4.564 4.320 -0.001 0.000 0.217 70 A C 2.710 179.849 177.584 -0.741 0.000 1.181 70 A CA 1.625 53.338 52.037 -0.541 0.000 0.623 70 A CB -1.546 17.234 19.000 -0.367 0.000 0.818 70 A HN 0.601 nan 8.150 nan 0.000 0.443 71 G N -1.117 107.587 108.800 -0.160 0.000 2.394 71 G HA2 -0.125 3.835 3.960 -0.001 0.000 0.215 71 G HA3 -0.125 3.835 3.960 -0.001 0.000 0.215 71 G C 1.514 176.485 174.900 0.119 0.000 1.165 71 G CA 1.120 46.302 45.100 0.137 0.000 0.784 71 G HN 0.320 nan 8.290 nan 0.000 0.535 72 M N 2.088 121.742 119.600 0.090 0.000 2.132 72 M HA -0.063 4.417 4.480 -0.001 0.000 0.263 72 M C 2.971 179.371 176.300 0.168 0.000 1.065 72 M CA 1.700 57.123 55.300 0.206 0.000 1.122 72 M CB -1.211 31.607 32.600 0.362 0.000 1.365 72 M HN 0.427 nan 8.290 nan 0.000 0.411 73 S N -0.152 115.412 115.700 -0.227 0.000 2.383 73 S HA -0.150 4.320 4.470 -0.001 0.000 0.227 73 S C 1.983 176.668 174.600 0.142 0.000 1.026 73 S CA 0.875 58.867 58.200 -0.348 0.000 0.981 73 S CB -0.804 61.802 63.200 -0.990 0.000 0.818 73 S HN 0.319 nan 8.310 nan 0.000 0.472 74 Y N 2.690 123.003 120.300 0.022 0.000 2.145 74 Y HA 0.111 4.661 4.550 -0.001 0.000 0.286 74 Y C 2.996 179.038 175.900 0.237 0.000 1.145 74 Y CA 0.202 58.412 58.100 0.182 0.000 1.148 74 Y CB -1.483 37.017 38.460 0.066 0.000 0.981 74 Y HN 0.395 nan 8.280 nan 0.000 0.507 75 G N -0.600 108.425 108.800 0.374 0.000 2.440 75 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.218 75 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.218 75 G C 1.766 176.858 174.900 0.320 0.000 1.154 75 G CA 1.159 46.484 45.100 0.375 0.000 0.767 75 G HN 0.321 nan 8.290 nan 0.000 0.552 76 M N -0.694 119.053 119.600 0.246 0.000 2.117 76 M HA 0.034 4.513 4.480 -0.001 0.000 0.262 76 M C 2.525 179.078 176.300 0.422 0.000 1.065 76 M CA 1.439 56.807 55.300 0.112 0.000 1.114 76 M CB -0.213 32.261 32.600 -0.209 0.000 1.361 76 M HN 0.306 nan 8.290 nan 0.000 0.408 77 M N 0.438 120.321 119.600 0.472 0.000 2.117 77 M HA -0.149 4.330 4.480 -0.001 0.000 0.262 77 M C 1.953 178.497 176.300 0.406 0.000 1.065 77 M CA 1.969 57.595 55.300 0.544 0.000 1.114 77 M CB -0.303 32.754 32.600 0.761 0.000 1.361 77 M HN 0.181 nan 8.290 nan 0.000 0.408 78 M N -0.666 119.148 119.600 0.357 0.000 2.117 78 M HA -0.135 4.344 4.480 -0.001 0.000 0.262 78 M C 2.209 178.587 176.300 0.130 0.000 1.065 78 M CA 1.812 57.232 55.300 0.200 0.000 1.114 78 M CB -0.771 31.940 32.600 0.185 0.000 1.361 78 M HN 0.440 nan 8.290 nan 0.000 0.408 79 A N -0.448 122.495 122.820 0.204 0.000 1.902 79 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 79 A C 2.314 180.014 177.584 0.192 0.000 1.181 79 A CA 1.899 54.045 52.037 0.181 0.000 0.623 79 A CB -1.124 18.078 19.000 0.337 0.000 0.818 79 A HN 0.342 nan 8.150 nan 0.000 0.443 80 V N -0.294 119.793 119.914 0.289 0.000 2.515 80 V HA -0.192 3.928 4.120 -0.001 0.000 0.250 80 V C 2.398 178.325 176.094 -0.279 0.000 1.058 80 V CA 2.265 64.524 62.300 -0.068 0.000 1.064 80 V CB -0.543 31.116 31.823 -0.275 0.000 0.675 80 V HN 0.583 nan 8.190 nan 0.000 0.461 81 Q N -0.818 118.936 119.800 -0.077 0.000 2.167 81 Q HA -0.041 4.298 4.340 -0.001 0.000 0.202 81 Q C 1.890 177.799 176.000 -0.153 0.000 0.970 81 Q CA 1.204 56.983 55.803 -0.040 0.000 0.855 81 Q CB -0.263 28.472 28.738 -0.006 0.000 0.911 81 Q HN 0.501 nan 8.270 nan 0.000 0.438 82 M N 0.171 119.611 119.600 -0.266 0.000 2.494 82 M HA 0.021 4.500 4.480 -0.001 0.000 0.232 82 M C -0.245 175.833 176.300 -0.370 0.000 1.137 82 M CA 0.247 55.276 55.300 -0.452 0.000 1.012 82 M CB -0.519 31.480 32.600 -1.002 0.000 1.567 82 M HN 0.069 nan 8.290 nan 0.000 0.486 83 D N 2.077 122.344 120.400 -0.222 0.000 2.699 83 D HA -0.171 4.469 4.640 -0.001 0.000 0.239 83 D C -0.554 175.727 176.300 -0.032 0.000 1.136 83 D CA 0.482 54.460 54.000 -0.036 0.000 0.668 83 D CB -0.181 40.544 40.800 -0.125 0.000 1.060 83 D HN 0.136 nan 8.370 nan 0.000 0.429 84 R N 1.002 121.485 120.500 -0.028 0.000 2.505 84 R HA 0.190 4.530 4.340 -0.001 0.000 0.284 84 R C 1.353 177.550 176.300 -0.173 0.000 1.324 84 R CA -0.456 55.565 56.100 -0.131 0.000 1.432 84 R CB 0.740 30.955 30.300 -0.141 0.000 1.107 84 R HN 0.276 nan 8.270 nan 0.000 0.587 85 K N 1.459 121.467 120.400 -0.653 0.000 2.147 85 K HA -0.164 4.155 4.320 -0.001 0.000 0.205 85 K C 1.100 177.497 176.600 -0.339 0.000 1.049 85 K CA 1.959 57.590 56.287 -1.094 0.000 0.936 85 K CB 0.359 31.826 32.500 -1.723 0.000 0.722 85 K HN 0.408 nan 8.250 nan 0.000 0.446 86 D N 0.877 121.150 120.400 -0.213 0.000 2.123 86 D HA -0.227 4.413 4.640 -0.001 0.000 0.196 86 D C 1.939 178.293 176.300 0.091 0.000 0.992 86 D CA 1.345 55.316 54.000 -0.048 0.000 0.833 86 D CB -0.490 40.292 40.800 -0.029 0.000 0.954 86 D HN 0.363 nan 8.370 nan 0.000 0.455 87 I N -0.486 120.145 120.570 0.101 0.000 2.286 87 I HA -0.142 4.028 4.170 -0.001 0.000 0.245 87 I C 2.498 178.758 176.117 0.239 0.000 1.104 87 I CA 0.541 61.923 61.300 0.137 0.000 1.397 87 I CB -0.351 37.651 38.000 0.004 0.000 1.072 87 I HN -0.137 nan 8.210 nan 0.000 0.417 88 F N 2.354 122.378 119.950 0.124 0.000 2.065 88 F HA -0.325 4.202 4.527 -0.001 0.000 0.298 88 F C 2.170 178.191 175.800 0.367 0.000 1.112 88 F CA 2.034 60.179 58.000 0.243 0.000 1.212 88 F CB -0.198 38.957 39.000 0.259 0.000 0.975 88 F HN 0.088 nan 8.300 nan 0.000 0.476 89 D N -0.126 120.644 120.400 0.617 0.000 2.144 89 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 89 D C 2.397 179.034 176.300 0.562 0.000 0.984 89 D CA 1.113 55.528 54.000 0.691 0.000 0.834 89 D CB -0.350 40.667 40.800 0.362 0.000 0.955 89 D HN 0.333 nan 8.370 nan 0.000 0.465 90 R N 0.076 120.818 120.500 0.403 0.000 2.073 90 R HA -0.031 4.309 4.340 -0.001 0.000 0.234 90 R C 2.511 179.068 176.300 0.429 0.000 1.134 90 R CA 0.786 57.119 56.100 0.389 0.000 0.952 90 R CB -0.227 30.296 30.300 0.372 0.000 0.850 90 R HN 0.237 nan 8.270 nan 0.000 0.433 91 I N -0.613 120.199 120.570 0.404 0.000 2.202 91 I HA -0.296 3.874 4.170 -0.001 0.000 0.242 91 I C 2.388 178.758 176.117 0.421 0.000 1.091 91 I CA 1.155 62.686 61.300 0.385 0.000 1.368 91 I CB -0.397 37.781 38.000 0.296 0.000 1.058 91 I HN 0.416 nan 8.210 nan 0.000 0.410 92 W N 2.198 123.573 121.300 0.125 0.000 2.363 92 W HA -0.264 4.395 4.660 -0.001 0.000 0.296 92 W C 2.274 178.870 176.519 0.127 0.000 1.212 92 W CA 1.531 58.914 57.345 0.063 0.000 1.260 92 W CB -0.155 29.348 29.460 0.070 0.000 1.131 92 W HN 0.203 nan 8.180 nan 0.000 0.530 93 N N -0.024 118.803 118.700 0.212 0.000 2.120 93 N HA -0.251 4.488 4.740 -0.001 0.000 0.188 93 N C 1.531 177.072 175.510 0.052 0.000 1.024 93 N CA 2.155 55.228 53.050 0.038 0.000 0.852 93 N CB -1.228 37.432 38.487 0.288 0.000 1.003 93 N HN 0.283 nan 8.380 nan 0.000 0.424 94 W N 0.859 122.188 121.300 0.049 0.000 2.358 94 W HA -0.119 4.541 4.660 -0.001 0.000 0.303 94 W C 2.182 178.702 176.519 0.001 0.000 1.208 94 W CA 1.817 59.198 57.345 0.061 0.000 1.274 94 W CB -0.563 28.998 29.460 0.169 0.000 1.138 94 W HN -0.035 nan 8.180 nan 0.000 0.515 95 T N 0.692 115.468 114.554 0.369 0.000 2.684 95 T HA -0.259 4.091 4.350 -0.001 0.000 0.267 95 T C 1.822 176.505 174.700 -0.028 0.000 1.036 95 T CA 1.797 64.023 62.100 0.211 0.000 1.148 95 T CB -0.422 68.473 68.868 0.045 0.000 0.863 95 T HN -0.011 nan 8.240 nan 0.000 0.436 96 M N 0.877 120.255 119.600 -0.369 0.000 2.175 96 M HA 0.023 4.503 4.480 -0.001 0.000 0.264 96 M C 2.239 178.400 176.300 -0.233 0.000 1.063 96 M CA 1.391 56.447 55.300 -0.406 0.000 1.119 96 M CB -0.866 31.252 32.600 -0.803 0.000 1.377 96 M HN 0.210 nan 8.290 nan 0.000 0.415 97 K N 0.157 120.407 120.400 -0.249 0.000 2.062 97 K HA -0.123 4.197 4.320 -0.001 0.000 0.205 97 K C 1.274 177.701 176.600 -0.288 0.000 1.051 97 K CA 1.628 57.764 56.287 -0.251 0.000 0.941 97 K CB 0.114 32.453 32.500 -0.269 0.000 0.719 97 K HN 0.416 nan 8.250 nan 0.000 0.440 98 N N -1.133 117.330 118.700 -0.394 0.000 2.348 98 N HA 0.117 4.856 4.740 -0.001 0.000 0.183 98 N C 1.346 176.734 175.510 -0.203 0.000 1.094 98 N CA 0.246 53.028 53.050 -0.446 0.000 0.885 98 N CB 0.447 38.321 38.487 -1.022 0.000 1.065 98 N HN 0.092 nan 8.380 nan 0.000 0.472 99 M N -0.748 118.842 119.600 -0.016 0.000 2.653 99 M HA 0.129 4.609 4.480 -0.001 0.000 0.259 99 M C -0.088 176.281 176.300 0.116 0.000 1.244 99 M CA -0.060 55.331 55.300 0.151 0.000 1.163 99 M CB 0.195 33.028 32.600 0.390 0.000 1.309 99 M HN 0.053 nan 8.290 nan 0.000 0.509 100 Y N 2.659 122.923 120.300 -0.059 0.000 2.717 100 Y HA 0.115 4.665 4.550 -0.001 0.000 0.330 100 Y C -0.298 175.364 175.900 -0.397 0.000 1.217 100 Y CA 0.303 58.132 58.100 -0.451 0.000 1.506 100 Y CB 0.302 38.469 38.460 -0.487 0.000 1.268 100 Y HN 0.075 nan 8.280 nan 0.000 0.561 101 M N 5.888 124.817 119.600 -1.119 0.000 2.238 101 M HA 0.199 4.679 4.480 -0.001 0.000 0.350 101 M C 0.764 176.458 176.300 -1.011 0.000 1.138 101 M CA -0.215 54.532 55.300 -0.921 0.000 1.040 101 M CB 1.618 33.802 32.600 -0.694 0.000 1.639 101 M HN 0.790 nan 8.290 nan 0.000 0.451 102 T N -1.653 112.503 114.554 -0.662 0.000 3.010 102 T HA 0.314 4.664 4.350 -0.001 0.000 0.257 102 T C 0.321 174.828 174.700 -0.322 0.000 1.020 102 T CA -0.086 61.758 62.100 -0.425 0.000 0.938 102 T CB 0.251 68.976 68.868 -0.238 0.000 1.049 102 T HN 0.662 nan 8.240 nan 0.000 0.522 103 E N 0.413 120.364 120.200 -0.414 0.000 2.336 103 E HA 0.609 4.959 4.350 -0.001 0.000 0.267 103 E C 0.001 176.483 176.600 -0.197 0.000 0.906 103 E CA -0.950 55.301 56.400 -0.248 0.000 0.781 103 E CB 1.960 31.575 29.700 -0.142 0.000 1.261 103 E HN 0.431 nan 8.360 nan 0.000 0.436 104 G N -0.337 108.517 108.800 0.090 0.000 2.756 104 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.678 104 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.678 104 G C 0.366 175.297 174.900 0.050 0.000 1.349 104 G CA -0.347 44.887 45.100 0.223 0.000 0.847 104 G HN 0.501 nan 8.290 nan 0.000 0.548 105 V N 0.038 119.960 119.914 0.014 0.000 2.720 105 V HA -0.035 4.084 4.120 -0.001 0.000 0.256 105 V C 1.860 177.842 176.094 -0.186 0.000 1.082 105 V CA 2.907 65.134 62.300 -0.121 0.000 1.101 105 V CB -0.644 31.065 31.823 -0.191 0.000 0.693 105 V HN 0.693 nan 8.190 nan 0.000 0.479 106 H N -0.168 118.978 119.070 0.126 0.000 2.507 106 H HA 0.573 5.128 4.556 -0.001 0.000 0.294 106 H C 0.808 176.098 175.328 -0.064 0.000 1.064 106 H CA 0.157 56.299 56.048 0.157 0.000 1.138 106 H CB 0.051 29.959 29.762 0.245 0.000 1.515 106 H HN 0.481 nan 8.280 nan 0.000 0.547 107 A N 0.558 123.309 122.820 -0.115 0.000 2.540 107 A HA 0.392 4.712 4.320 -0.001 0.000 0.239 107 A C 1.584 178.939 177.584 -0.381 0.000 1.061 107 A CA 0.874 52.728 52.037 -0.304 0.000 0.758 107 A CB -0.399 18.455 19.000 -0.244 0.000 0.991 107 A HN 0.697 nan 8.150 nan 0.000 0.502 108 G N 0.440 108.906 108.800 -0.556 0.000 2.213 108 G HA2 -0.191 3.769 3.960 -0.001 0.000 0.226 108 G HA3 -0.191 3.769 3.960 -0.001 0.000 0.226 108 G C 0.014 174.705 174.900 -0.348 0.000 0.992 108 G CA 0.413 45.278 45.100 -0.393 0.000 0.632 108 G HN 0.775 nan 8.290 nan 0.000 0.511 109 Y N -0.521 119.627 120.300 -0.252 0.000 2.654 109 Y HA 0.806 5.356 4.550 -0.001 0.000 0.327 109 Y C 0.221 175.908 175.900 -0.355 0.000 1.122 109 Y CA -1.984 56.054 58.100 -0.104 0.000 1.227 109 Y CB 0.647 39.148 38.460 0.067 0.000 1.370 109 Y HN 0.011 nan 8.280 nan 0.000 0.528 110 F N 0.394 120.534 119.950 0.317 0.000 2.444 110 F HA 0.620 5.147 4.527 -0.001 0.000 0.342 110 F C 0.296 176.208 175.800 0.186 0.000 1.121 110 F CA -1.301 56.831 58.000 0.221 0.000 0.997 110 F CB 0.977 40.176 39.000 0.333 0.000 1.130 110 F HN 0.481 nan 8.300 nan 0.000 0.454 111 A N 5.011 127.967 122.820 0.227 0.000 2.566 111 A HA -0.058 4.261 4.320 -0.001 0.000 0.245 111 A C 1.147 178.896 177.584 0.274 0.000 1.056 111 A CA -0.299 51.852 52.037 0.190 0.000 0.757 111 A CB -0.124 18.920 19.000 0.073 0.000 0.979 111 A HN 1.097 nan 8.150 nan 0.000 0.508 112 W N 2.664 124.038 121.300 0.123 0.000 2.425 112 W HA 0.075 4.734 4.660 -0.001 0.000 0.277 112 W C 0.103 176.689 176.519 0.112 0.000 1.231 112 W CA 0.890 58.299 57.345 0.106 0.000 1.248 112 W CB -0.446 29.028 29.460 0.022 0.000 1.117 112 W HN 0.675 nan 8.180 nan 0.000 0.568 113 S N 0.356 115.600 115.700 -0.760 0.000 2.614 113 S HA 0.578 5.048 4.470 -0.001 0.000 0.288 113 S C -1.126 173.255 174.600 -0.364 0.000 1.137 113 S CA -0.429 57.282 58.200 -0.815 0.000 0.992 113 S CB 0.987 63.208 63.200 -1.632 0.000 1.026 113 S HN 0.132 nan 8.310 nan 0.000 0.486 114 C N 3.445 122.646 119.300 -0.164 0.000 2.889 114 C HA 0.661 5.120 4.460 -0.001 0.000 0.307 114 C C -0.431 174.535 174.990 -0.041 0.000 1.251 114 C CA -0.840 58.163 59.018 -0.026 0.000 1.593 114 C CB 2.052 29.897 27.740 0.175 0.000 2.104 114 C HN 0.836 nan 8.230 nan 0.000 0.476 115 Q N 0.967 120.753 119.800 -0.024 0.000 2.317 115 Q HA 0.227 4.567 4.340 -0.001 0.000 0.229 115 Q C -1.661 174.316 176.000 -0.038 0.000 0.984 115 Q CA -1.517 54.251 55.803 -0.059 0.000 0.911 115 Q CB 0.445 29.152 28.738 -0.053 0.000 1.217 115 Q HN 0.386 nan 8.270 nan 0.000 0.501 116 P HA -0.175 nan 4.420 nan 0.000 0.218 116 P C 0.266 177.534 177.300 -0.054 0.000 1.146 116 P CA 1.493 64.401 63.100 -0.320 0.000 0.813 116 P CB 0.187 31.712 31.700 -0.292 0.000 0.778 117 D N -2.372 118.026 120.400 -0.003 0.000 2.349 117 D HA 0.074 4.714 4.640 -0.001 0.000 0.224 117 D C 1.464 177.746 176.300 -0.030 0.000 1.029 117 D CA 0.794 54.804 54.000 0.017 0.000 0.879 117 D CB -0.833 39.958 40.800 -0.015 0.000 0.906 117 D HN 0.236 nan 8.370 nan 0.000 0.528 118 G N -0.818 107.973 108.800 -0.014 0.000 2.232 118 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.226 118 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.226 118 G C 0.477 175.268 174.900 -0.181 0.000 0.996 118 G CA 0.088 45.005 45.100 -0.305 0.000 0.626 118 G HN 0.437 nan 8.290 nan 0.000 0.509 119 T N 2.708 117.214 114.554 -0.081 0.000 2.902 119 T HA 0.381 4.731 4.350 -0.001 0.000 0.301 119 T C 0.587 175.277 174.700 -0.016 0.000 1.012 119 T CA 0.429 62.503 62.100 -0.043 0.000 1.151 119 T CB 0.879 69.731 68.868 -0.027 0.000 0.946 119 T HN 0.389 nan 8.240 nan 0.000 0.542 120 K N 3.273 123.689 120.400 0.026 0.000 2.322 120 K HA 0.165 4.484 4.320 -0.001 0.000 0.283 120 K C 0.911 177.543 176.600 0.053 0.000 1.042 120 K CA -0.546 55.779 56.287 0.063 0.000 0.958 120 K CB 0.493 33.101 32.500 0.180 0.000 0.984 120 K HN 0.427 nan 8.250 nan 0.000 0.473 121 N N 0.455 119.139 118.700 -0.028 0.000 2.373 121 N HA -0.038 4.702 4.740 -0.001 0.000 0.181 121 N C -0.105 175.404 175.510 -0.001 0.000 1.082 121 N CA 0.404 53.421 53.050 -0.055 0.000 0.885 121 N CB 0.697 39.089 38.487 -0.159 0.000 0.977 121 N HN 0.451 nan 8.380 nan 0.000 0.462 122 S N -1.370 114.372 115.700 0.069 0.000 2.565 122 S HA 0.345 4.815 4.470 -0.001 0.000 0.269 122 S C -1.614 173.244 174.600 0.430 0.000 1.153 122 S CA -0.543 57.783 58.200 0.210 0.000 0.835 122 S CB 0.265 63.618 63.200 0.255 0.000 1.122 122 S HN 0.098 nan 8.310 nan 0.000 0.462 123 W N 2.305 123.673 121.300 0.115 0.000 2.966 123 W HA 0.468 5.127 4.660 -0.001 0.000 0.406 123 W C 0.954 177.586 176.519 0.190 0.000 1.027 123 W CA -0.640 56.781 57.345 0.127 0.000 1.930 123 W CB 0.270 29.796 29.460 0.110 0.000 1.144 123 W HN 0.742 nan 8.180 nan 0.000 0.626 124 G N 1.918 110.930 108.800 0.354 0.000 2.389 124 G HA2 0.631 4.591 3.960 -0.001 0.000 0.328 124 G HA3 0.631 4.591 3.960 -0.001 0.000 0.328 124 G C -2.737 172.211 174.900 0.079 0.000 1.133 124 G CA -1.209 43.920 45.100 0.049 0.000 0.891 124 G HN -0.311 nan 8.290 nan 0.000 0.485 125 P HA 0.597 nan 4.420 nan 0.000 0.288 125 P C -1.177 175.990 177.300 -0.222 0.000 1.297 125 P CA -0.663 62.395 63.100 -0.071 0.000 0.864 125 P CB 2.351 33.954 31.700 -0.162 0.000 1.237 126 A N 0.928 123.678 122.820 -0.117 0.000 2.363 126 A HA 0.537 4.857 4.320 -0.001 0.000 0.296 126 A C -2.042 175.395 177.584 -0.245 0.000 1.237 126 A CA -1.719 50.162 52.037 -0.260 0.000 0.773 126 A CB 0.738 19.643 19.000 -0.159 0.000 1.153 126 A HN 0.212 nan 8.150 nan 0.000 0.473 127 P HA -0.226 nan 4.420 nan 0.000 0.217 127 P C 1.003 178.137 177.300 -0.276 0.000 1.148 127 P CA 1.824 64.761 63.100 -0.272 0.000 0.834 127 P CB 0.203 31.703 31.700 -0.333 0.000 0.783 128 D N -1.252 118.759 120.400 -0.648 0.000 2.219 128 D HA -0.089 4.550 4.640 -0.001 0.000 0.205 128 D C 2.070 178.270 176.300 -0.166 0.000 0.970 128 D CA 1.527 55.215 54.000 -0.520 0.000 0.851 128 D CB -1.325 38.882 40.800 -0.990 0.000 0.943 128 D HN 0.159 nan 8.370 nan 0.000 0.488 129 G N 0.619 109.294 108.800 -0.208 0.000 2.404 129 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.214 129 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.214 129 G C 1.637 176.465 174.900 -0.120 0.000 1.189 129 G CA 0.474 45.412 45.100 -0.271 0.000 0.789 129 G HN 0.189 nan 8.290 nan 0.000 0.533 130 E N 0.864 121.192 120.200 0.213 0.000 2.070 130 E HA -0.159 4.191 4.350 -0.001 0.000 0.197 130 E C 2.557 179.421 176.600 0.441 0.000 1.004 130 E CA 1.630 58.316 56.400 0.478 0.000 0.805 130 E CB -0.232 29.751 29.700 0.472 0.000 0.744 130 E HN 0.812 nan 8.360 nan 0.000 0.451 131 E N -0.915 119.541 120.200 0.428 0.000 2.150 131 E HA -0.225 4.125 4.350 -0.001 0.000 0.193 131 E C 1.726 178.644 176.600 0.531 0.000 0.985 131 E CA 1.016 57.760 56.400 0.573 0.000 0.814 131 E CB -0.464 29.632 29.700 0.659 0.000 0.752 131 E HN 0.379 nan 8.360 nan 0.000 0.466 132 Y N -0.091 120.392 120.300 0.305 0.000 2.263 132 Y HA -0.078 4.472 4.550 -0.001 0.000 0.292 132 Y C 1.932 177.965 175.900 0.221 0.000 1.130 132 Y CA 1.101 59.401 58.100 0.332 0.000 1.179 132 Y CB -0.107 38.462 38.460 0.183 0.000 0.998 132 Y HN -0.025 nan 8.280 nan 0.000 0.532 133 F N -0.530 119.587 119.950 0.278 0.000 2.095 133 F HA -0.274 4.253 4.527 -0.001 0.000 0.298 133 F C 2.483 178.255 175.800 -0.045 0.000 1.104 133 F CA 1.145 59.173 58.000 0.047 0.000 1.232 133 F CB -1.308 37.663 39.000 -0.048 0.000 0.987 133 F HN 0.015 nan 8.300 nan 0.000 0.475 134 A N -0.214 122.738 122.820 0.221 0.000 1.865 134 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 134 A C 2.178 179.744 177.584 -0.031 0.000 1.191 134 A CA 1.804 53.810 52.037 -0.052 0.000 0.623 134 A CB -1.214 17.693 19.000 -0.155 0.000 0.826 134 A HN 0.335 nan 8.150 nan 0.000 0.444 135 L N -0.465 120.889 121.223 0.218 0.000 2.093 135 L HA 0.006 4.345 4.340 -0.001 0.000 0.208 135 L C 2.710 179.377 176.870 -0.338 0.000 1.085 135 L CA 1.980 56.798 54.840 -0.036 0.000 0.755 135 L CB -0.729 41.000 42.059 -0.549 0.000 0.904 135 L HN 0.358 nan 8.230 nan 0.000 0.435 136 A N -0.663 122.124 122.820 -0.054 0.000 1.933 136 A HA -0.176 4.143 4.320 -0.001 0.000 0.218 136 A C 2.257 179.884 177.584 0.072 0.000 1.175 136 A CA 1.945 54.062 52.037 0.134 0.000 0.628 136 A CB -0.829 18.391 19.000 0.365 0.000 0.814 136 A HN 0.479 nan 8.150 nan 0.000 0.444 137 L N -2.089 119.101 121.223 -0.054 0.000 2.056 137 L HA -0.147 4.193 4.340 -0.001 0.000 0.207 137 L C 2.449 179.139 176.870 -0.301 0.000 1.078 137 L CA 1.084 55.807 54.840 -0.196 0.000 0.749 137 L CB -0.513 41.336 42.059 -0.350 0.000 0.901 137 L HN 0.343 nan 8.230 nan 0.000 0.433 138 F N -0.677 119.105 119.950 -0.280 0.000 2.134 138 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 138 F C 2.313 177.647 175.800 -0.777 0.000 1.097 138 F CA 1.232 58.919 58.000 -0.522 0.000 1.264 138 F CB -0.756 38.058 39.000 -0.311 0.000 1.001 138 F HN -0.052 nan 8.300 nan 0.000 0.479 139 F N 0.151 119.888 119.950 -0.354 0.000 2.134 139 F HA -0.135 4.391 4.527 -0.001 0.000 0.299 139 F C 2.529 177.874 175.800 -0.757 0.000 1.097 139 F CA 0.670 58.422 58.000 -0.412 0.000 1.264 139 F CB -1.725 37.184 39.000 -0.152 0.000 1.001 139 F HN -0.040 nan 8.300 nan 0.000 0.479 140 A N -0.805 121.578 122.820 -0.728 0.000 1.902 140 A HA -0.210 4.110 4.320 -0.001 0.000 0.217 140 A C 2.507 179.621 177.584 -0.784 0.000 1.181 140 A CA 2.032 53.278 52.037 -1.318 0.000 0.623 140 A CB -1.240 16.668 19.000 -1.819 0.000 0.818 140 A HN 0.335 nan 8.150 nan 0.000 0.443 141 S N -0.840 114.614 115.700 -0.410 0.000 2.368 141 S HA -0.234 4.235 4.470 -0.001 0.000 0.225 141 S C 1.827 176.419 174.600 -0.014 0.000 1.030 141 S CA 1.759 59.950 58.200 -0.015 0.000 0.999 141 S CB -0.624 62.595 63.200 0.030 0.000 0.844 141 S HN 0.792 nan 8.310 nan 0.000 0.459 142 H N -0.163 118.782 119.070 -0.208 0.000 2.428 142 H HA 0.130 4.685 4.556 -0.001 0.000 0.296 142 H C 2.596 177.773 175.328 -0.252 0.000 1.062 142 H CA 0.969 56.896 56.048 -0.203 0.000 1.350 142 H CB 0.109 29.745 29.762 -0.209 0.000 1.403 142 H HN 0.305 nan 8.280 nan 0.000 0.533 143 R N -0.100 120.146 120.500 -0.424 0.000 2.080 143 R HA -0.054 4.285 4.340 -0.001 0.000 0.222 143 R C 1.117 177.150 176.300 -0.445 0.000 1.107 143 R CA 0.910 56.606 56.100 -0.674 0.000 0.980 143 R CB 0.247 29.659 30.300 -1.480 0.000 0.879 143 R HN 0.435 nan 8.270 nan 0.000 0.439 144 W N 0.070 121.270 121.300 -0.167 0.000 2.975 144 W HA 0.395 5.054 4.660 -0.001 0.000 0.316 144 W C 0.438 176.966 176.519 0.015 0.000 1.131 144 W CA 0.351 57.641 57.345 -0.092 0.000 1.624 144 W CB -0.023 29.362 29.460 -0.124 0.000 1.038 144 W HN 0.151 nan 8.180 nan 0.000 0.571 145 G N 1.843 110.774 108.800 0.218 0.000 2.705 145 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.686 145 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.686 145 G C -0.807 174.269 174.900 0.292 0.000 1.285 145 G CA -0.926 44.295 45.100 0.201 0.000 0.800 145 G HN -0.107 nan 8.290 nan 0.000 0.611 146 D N 0.378 120.898 120.400 0.200 0.000 2.414 146 D HA 0.491 5.130 4.640 -0.001 0.000 0.242 146 D C 1.227 177.532 176.300 0.009 0.000 1.129 146 D CA 1.268 55.330 54.000 0.102 0.000 0.885 146 D CB 0.950 41.789 40.800 0.065 0.000 1.198 146 D HN 0.812 nan 8.370 nan 0.000 0.437 147 G N 0.838 109.549 108.800 -0.148 0.000 2.572 147 G HA2 0.064 4.024 3.960 -0.001 0.000 0.261 147 G HA3 0.064 4.024 3.960 -0.001 0.000 0.261 147 G C 0.520 175.416 174.900 -0.006 0.000 1.197 147 G CA -0.511 44.553 45.100 -0.059 0.000 0.870 147 G HN 0.381 nan 8.290 nan 0.000 0.548 148 D N -0.547 119.865 120.400 0.019 0.000 2.277 148 D HA -0.016 4.623 4.640 -0.001 0.000 0.208 148 D C 0.934 177.258 176.300 0.040 0.000 0.962 148 D CA 0.909 54.924 54.000 0.025 0.000 0.865 148 D CB 0.463 41.275 40.800 0.020 0.000 0.939 148 D HN 0.761 nan 8.370 nan 0.000 0.510 149 E N 0.578 120.827 120.200 0.083 0.000 2.212 149 E HA 0.390 4.740 4.350 -0.001 0.000 0.268 149 E C -0.590 176.078 176.600 0.113 0.000 0.902 149 E CA -0.818 55.642 56.400 0.099 0.000 0.779 149 E CB 1.641 31.420 29.700 0.130 0.000 1.172 149 E HN -0.148 nan 8.360 nan 0.000 0.409 150 Q N 2.010 121.820 119.800 0.017 0.000 2.421 150 Q HA 0.101 4.441 4.340 -0.001 0.000 0.255 150 Q C -1.534 174.352 176.000 -0.190 0.000 1.013 150 Q CA -1.468 54.290 55.803 -0.075 0.000 0.895 150 Q CB 0.690 29.376 28.738 -0.088 0.000 1.271 150 Q HN 0.529 nan 8.270 nan 0.000 0.460 151 P HA 0.052 nan 4.420 nan 0.000 0.254 151 P C -0.445 176.748 177.300 -0.178 0.000 1.494 151 P CA 0.306 63.211 63.100 -0.325 0.000 0.961 151 P CB 0.091 31.499 31.700 -0.487 0.000 1.493 152 F N 1.141 121.134 119.950 0.073 0.000 2.731 152 F HA 0.070 4.597 4.527 -0.001 0.000 0.304 152 F C 1.327 176.773 175.800 -0.590 0.000 1.133 152 F CA -0.287 57.591 58.000 -0.202 0.000 1.380 152 F CB -0.767 38.137 39.000 -0.159 0.000 1.079 152 F HN 0.031 nan 8.300 nan 0.000 0.550 153 N N 0.079 118.694 118.700 -0.141 0.000 3.245 153 N HA -0.084 4.656 4.740 -0.001 0.000 0.296 153 N C 0.650 176.134 175.510 -0.044 0.000 1.254 153 N CA -0.167 52.817 53.050 -0.110 0.000 1.190 153 N CB -0.630 37.843 38.487 -0.024 0.000 1.460 153 N HN 0.169 nan 8.380 nan 0.000 0.538 154 Y N 1.626 121.986 120.300 0.101 0.000 1.997 154 Y HA -0.384 4.165 4.550 -0.001 0.000 0.265 154 Y C 2.815 178.646 175.900 -0.116 0.000 1.193 154 Y CA 1.969 60.056 58.100 -0.022 0.000 1.106 154 Y CB -1.327 37.108 38.460 -0.041 0.000 0.940 154 Y HN 0.537 nan 8.280 nan 0.000 0.494 155 S N -0.306 115.462 115.700 0.112 0.000 2.383 155 S HA -0.235 4.235 4.470 -0.001 0.000 0.229 155 S C 1.725 176.339 174.600 0.024 0.000 1.030 155 S CA 1.576 59.812 58.200 0.060 0.000 1.002 155 S CB -0.598 62.714 63.200 0.187 0.000 0.829 155 S HN 0.646 nan 8.310 nan 0.000 0.467 156 E N 0.790 121.016 120.200 0.044 0.000 2.106 156 E HA -0.110 4.240 4.350 -0.001 0.000 0.192 156 E C 2.540 179.147 176.600 0.010 0.000 0.984 156 E CA 1.125 57.547 56.400 0.037 0.000 0.806 156 E CB -0.149 29.570 29.700 0.032 0.000 0.750 156 E HN 0.528 nan 8.360 nan 0.000 0.458 157 Q N 0.277 120.083 119.800 0.010 0.000 2.084 157 Q HA -0.135 4.204 4.340 -0.001 0.000 0.202 157 Q C 2.244 178.219 176.000 -0.042 0.000 0.978 157 Q CA 1.409 57.239 55.803 0.044 0.000 0.844 157 Q CB -0.376 28.454 28.738 0.153 0.000 0.898 157 Q HN 0.254 nan 8.270 nan 0.000 0.426 158 A N 1.392 124.065 122.820 -0.246 0.000 1.858 158 A HA -0.195 4.124 4.320 -0.001 0.000 0.216 158 A C 2.182 179.576 177.584 -0.317 0.000 1.190 158 A CA 1.423 53.147 52.037 -0.522 0.000 0.617 158 A CB -0.483 17.669 19.000 -1.413 0.000 0.827 158 A HN 0.256 nan 8.150 nan 0.000 0.443 159 R N -0.518 119.898 120.500 -0.139 0.000 2.096 159 R HA -0.124 4.216 4.340 -0.001 0.000 0.235 159 R C 2.386 178.758 176.300 0.119 0.000 1.127 159 R CA 1.494 57.654 56.100 0.099 0.000 0.968 159 R CB -0.298 30.114 30.300 0.186 0.000 0.861 159 R HN 0.605 nan 8.270 nan 0.000 0.440 160 K N 0.961 121.410 120.400 0.082 0.000 2.026 160 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 160 K C 2.088 178.800 176.600 0.188 0.000 1.048 160 K CA 1.109 57.465 56.287 0.117 0.000 0.929 160 K CB -0.106 32.434 32.500 0.066 0.000 0.713 160 K HN 0.026 nan 8.250 nan 0.000 0.439 161 L N 1.782 123.106 121.223 0.168 0.000 2.017 161 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 161 L C 2.061 179.085 176.870 0.256 0.000 1.073 161 L CA 1.517 56.509 54.840 0.254 0.000 0.745 161 L CB -0.399 41.841 42.059 0.303 0.000 0.894 161 L HN 0.220 nan 8.230 nan 0.000 0.432 162 L N -1.270 120.048 121.223 0.159 0.000 2.201 162 L HA -0.209 4.130 4.340 -0.001 0.000 0.212 162 L C 2.537 179.572 176.870 0.276 0.000 1.105 162 L CA 1.192 56.141 54.840 0.181 0.000 0.775 162 L CB -0.758 41.290 42.059 -0.019 0.000 0.913 162 L HN 0.478 nan 8.230 nan 0.000 0.440 163 H N 0.062 119.248 119.070 0.193 0.000 2.321 163 H HA -0.151 4.404 4.556 -0.001 0.000 0.300 163 H C 2.152 177.601 175.328 0.202 0.000 1.087 163 H CA 2.233 58.408 56.048 0.212 0.000 1.319 163 H CB -0.074 29.766 29.762 0.130 0.000 1.379 163 H HN 0.066 nan 8.280 nan 0.000 0.501 164 T N -0.413 114.193 114.554 0.087 0.000 2.746 164 T HA -0.203 4.147 4.350 -0.001 0.000 0.267 164 T C 2.380 177.147 174.700 0.112 0.000 1.039 164 T CA 1.380 63.477 62.100 -0.004 0.000 1.142 164 T CB -0.866 67.990 68.868 -0.019 0.000 0.866 164 T HN 0.506 nan 8.240 nan 0.000 0.444 165 C N 0.958 120.446 119.300 0.313 0.000 2.411 165 C HA -0.013 4.447 4.460 -0.001 0.000 0.279 165 C C 2.840 177.960 174.990 0.216 0.000 1.288 165 C CA 0.335 59.635 59.018 0.471 0.000 1.764 165 C CB -1.110 26.979 27.740 0.581 0.000 1.974 165 C HN 0.380 nan 8.230 nan 0.000 0.498 166 V N -1.272 118.576 119.914 -0.110 0.000 2.685 166 V HA -0.038 4.082 4.120 -0.001 0.000 0.244 166 V C 1.972 177.679 176.094 -0.644 0.000 1.054 166 V CA 1.437 63.398 62.300 -0.565 0.000 1.076 166 V CB -0.637 30.589 31.823 -0.994 0.000 0.725 166 V HN 0.582 nan 8.190 nan 0.000 0.467 167 H N -0.713 118.144 119.070 -0.355 0.000 2.586 167 H HA 0.230 4.785 4.556 -0.001 0.000 0.273 167 H C 0.931 176.130 175.328 -0.215 0.000 0.997 167 H CA -0.305 55.541 56.048 -0.335 0.000 1.177 167 H CB 0.160 29.612 29.762 -0.518 0.000 1.471 167 H HN 0.437 nan 8.280 nan 0.000 0.538 168 N N 0.511 119.174 118.700 -0.061 0.000 2.412 168 N HA -0.014 4.725 4.740 -0.001 0.000 0.254 168 N C 1.038 176.532 175.510 -0.026 0.000 1.232 168 N CA 1.160 54.191 53.050 -0.031 0.000 0.880 168 N CB 0.504 39.004 38.487 0.020 0.000 1.076 168 N HN 0.527 nan 8.380 nan 0.000 0.458 169 G N 2.375 111.140 108.800 -0.057 0.000 2.284 169 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.216 169 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.216 169 G C -0.246 174.612 174.900 -0.070 0.000 1.009 169 G CA -0.382 44.658 45.100 -0.101 0.000 0.625 169 G HN 0.664 nan 8.290 nan 0.000 0.501 170 E N 1.191 121.370 120.200 -0.036 0.000 1.791 170 E HA 0.434 4.784 4.350 -0.001 0.000 0.263 170 E C 1.174 177.764 176.600 -0.016 0.000 1.213 170 E CA 0.565 56.956 56.400 -0.015 0.000 0.991 170 E CB -0.165 29.548 29.700 0.022 0.000 1.068 170 E HN 1.434 nan 8.360 nan 0.000 0.417 171 G N 2.128 110.911 108.800 -0.027 0.000 2.131 171 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.201 171 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.201 171 G C 0.230 175.110 174.900 -0.033 0.000 1.000 171 G CA -0.507 44.578 45.100 -0.025 0.000 0.680 171 G HN 0.806 nan 8.290 nan 0.000 0.514 172 G N -1.106 107.664 108.800 -0.050 0.000 2.608 172 G HA2 0.793 4.753 3.960 -0.001 0.000 0.291 172 G HA3 0.793 4.753 3.960 -0.001 0.000 0.291 172 G C -1.685 173.161 174.900 -0.090 0.000 1.425 172 G CA 0.129 45.194 45.100 -0.059 0.000 0.787 172 G HN 0.208 nan 8.290 nan 0.000 0.484 173 P HA 0.155 nan 4.420 nan 0.000 0.249 173 P C 1.122 178.307 177.300 -0.192 0.000 1.229 173 P CA 0.471 63.502 63.100 -0.115 0.000 0.788 173 P CB 0.405 32.073 31.700 -0.054 0.000 1.072 174 G N 0.029 108.741 108.800 -0.146 0.000 2.683 174 G HA2 0.227 4.187 3.960 -0.001 0.000 0.260 174 G HA3 0.227 4.187 3.960 -0.001 0.000 0.260 174 G C -1.056 173.708 174.900 -0.226 0.000 1.238 174 G CA -0.135 44.922 45.100 -0.072 0.000 0.934 174 G HN 0.253 nan 8.290 nan 0.000 0.534 175 H N -0.373 118.776 119.070 0.132 0.000 2.768 175 H HA 0.476 5.032 4.556 -0.001 0.000 0.371 175 H C -2.234 173.228 175.328 0.224 0.000 1.151 175 H CA -1.288 54.845 56.048 0.141 0.000 1.165 175 H CB 2.277 32.116 29.762 0.129 0.000 1.722 175 H HN 0.339 nan 8.280 nan 0.000 0.543 176 P HA 0.126 nan 4.420 nan 0.000 0.276 176 P C -0.057 177.383 177.300 0.232 0.000 1.252 176 P CA -0.408 62.837 63.100 0.242 0.000 0.802 176 P CB 1.462 33.214 31.700 0.087 0.000 1.035 177 M N -1.130 118.642 119.600 0.287 0.000 2.495 177 M HA 0.143 4.622 4.480 -0.001 0.000 0.237 177 M C 0.232 176.526 176.300 -0.011 0.000 1.131 177 M CA 0.854 56.210 55.300 0.092 0.000 1.032 177 M CB 0.247 32.900 32.600 0.088 0.000 1.513 177 M HN 0.338 nan 8.290 nan 0.000 0.488 178 W N 1.068 122.369 121.300 0.002 0.000 2.819 178 W HA 0.315 4.974 4.660 -0.001 0.000 0.337 178 W C -0.463 176.041 176.519 -0.025 0.000 1.077 178 W CA -1.004 56.340 57.345 -0.002 0.000 1.226 178 W CB 1.042 30.536 29.460 0.057 0.000 1.419 178 W HN -0.069 nan 8.180 nan 0.000 0.502 179 N N 3.036 121.803 118.700 0.111 0.000 2.442 179 N HA 0.034 4.774 4.740 -0.001 0.000 0.265 179 N C 1.053 176.605 175.510 0.070 0.000 1.138 179 N CA 0.292 53.359 53.050 0.029 0.000 0.956 179 N CB 0.927 39.319 38.487 -0.159 0.000 1.067 179 N HN 0.308 nan 8.380 nan 0.000 0.474 180 R N 2.611 123.134 120.500 0.038 0.000 2.189 180 R HA -0.063 4.276 4.340 -0.001 0.000 0.223 180 R C 0.605 176.930 176.300 0.040 0.000 1.092 180 R CA 0.878 56.999 56.100 0.035 0.000 0.989 180 R CB -0.090 30.169 30.300 -0.069 0.000 0.876 180 R HN 0.670 nan 8.270 nan 0.000 0.457 181 D N 0.693 121.089 120.400 -0.007 0.000 2.149 181 D HA -0.092 4.548 4.640 -0.001 0.000 0.206 181 D C 1.258 177.526 176.300 -0.054 0.000 0.967 181 D CA 1.190 55.175 54.000 -0.026 0.000 0.848 181 D CB -0.169 40.612 40.800 -0.032 0.000 0.998 181 D HN 0.343 nan 8.370 nan 0.000 0.474 182 N N 0.267 118.897 118.700 -0.116 0.000 2.280 182 N HA -0.036 4.704 4.740 -0.001 0.000 0.192 182 N C 0.021 175.457 175.510 -0.123 0.000 1.109 182 N CA 0.116 53.075 53.050 -0.151 0.000 0.855 182 N CB 0.233 38.551 38.487 -0.282 0.000 0.974 182 N HN -0.215 nan 8.380 nan 0.000 0.482 183 K N -0.758 119.608 120.400 -0.058 0.000 3.088 183 K HA -0.145 4.174 4.320 -0.001 0.000 0.273 183 K C -1.010 175.627 176.600 0.062 0.000 1.111 183 K CA 0.690 56.949 56.287 -0.047 0.000 0.803 183 K CB -2.187 30.147 32.500 -0.277 0.000 1.226 183 K HN 0.417 nan 8.250 nan 0.000 0.485 184 L N 0.348 121.565 121.223 -0.010 0.000 2.309 184 L HA 0.473 4.812 4.340 -0.001 0.000 0.282 184 L C 0.855 177.564 176.870 -0.267 0.000 1.036 184 L CA -1.074 53.734 54.840 -0.054 0.000 0.806 184 L CB 1.289 43.219 42.059 -0.216 0.000 1.220 184 L HN 0.141 nan 8.230 nan 0.000 0.429 185 I N 2.735 122.915 120.570 -0.651 0.000 2.754 185 I HA 0.031 4.201 4.170 -0.001 0.000 0.285 185 I C 0.090 175.880 176.117 -0.544 0.000 1.166 185 I CA 0.069 60.620 61.300 -1.250 0.000 1.417 185 I CB 0.472 37.707 38.000 -1.276 0.000 1.382 185 I HN 0.635 nan 8.210 nan 0.000 0.588 186 K N 5.750 125.867 120.400 -0.471 0.000 2.106 186 K HA 0.162 4.482 4.320 -0.001 0.000 0.246 186 K C 0.273 176.716 176.600 -0.261 0.000 0.987 186 K CA -0.554 55.581 56.287 -0.254 0.000 0.904 186 K CB 1.114 33.477 32.500 -0.228 0.000 1.071 186 K HN 0.525 nan 8.250 nan 0.000 0.453 187 F N 2.281 121.910 119.950 -0.535 0.000 2.113 187 F HA 0.048 4.575 4.527 -0.001 0.000 0.297 187 F C 0.581 176.122 175.800 -0.431 0.000 1.103 187 F CA 0.913 58.545 58.000 -0.612 0.000 1.248 187 F CB 0.222 38.580 39.000 -1.069 0.000 0.999 187 F HN 0.424 nan 8.300 nan 0.000 0.475 188 I N -4.911 115.168 120.570 -0.818 0.000 3.006 188 I HA 0.368 4.537 4.170 -0.001 0.000 0.306 188 I C -2.393 173.453 176.117 -0.452 0.000 1.250 188 I CA -2.314 58.537 61.300 -0.749 0.000 0.996 188 I CB 1.324 38.795 38.000 -0.882 0.000 1.261 188 I HN -0.381 nan 8.210 nan 0.000 0.442 189 P HA -0.202 nan 4.420 nan 0.000 0.216 189 P C 0.805 178.015 177.300 -0.152 0.000 1.150 189 P CA 1.566 64.580 63.100 -0.144 0.000 0.843 189 P CB 0.015 31.727 31.700 0.021 0.000 0.787 190 E N -0.302 119.744 120.200 -0.256 0.000 2.465 190 E HA 0.048 4.398 4.350 -0.001 0.000 0.191 190 E C 0.506 176.993 176.600 -0.188 0.000 1.053 190 E CA 0.107 56.296 56.400 -0.351 0.000 0.869 190 E CB -0.583 28.890 29.700 -0.378 0.000 0.977 190 E HN 0.159 nan 8.360 nan 0.000 0.483 191 V N -2.118 117.671 119.914 -0.209 0.000 3.103 191 V HA 0.512 4.632 4.120 -0.001 0.000 0.318 191 V C -0.077 175.918 176.094 -0.165 0.000 1.114 191 V CA -1.007 61.178 62.300 -0.192 0.000 1.020 191 V CB 2.123 33.693 31.823 -0.422 0.000 1.085 191 V HN -0.106 nan 8.190 nan 0.000 0.446 192 E N 1.893 122.044 120.200 -0.083 0.000 3.659 192 E HA 0.409 4.758 4.350 -0.001 0.000 0.217 192 E C -1.050 175.250 176.600 -0.499 0.000 1.141 192 E CA 0.135 56.495 56.400 -0.067 0.000 1.340 192 E CB 0.649 30.434 29.700 0.141 0.000 1.295 192 E HN 0.727 nan 8.360 nan 0.000 0.434 193 F N -2.418 117.193 119.950 -0.565 0.000 2.715 193 F HA 0.758 5.284 4.527 -0.001 0.000 0.318 193 F C -0.280 175.308 175.800 -0.354 0.000 1.141 193 F CA -1.135 56.461 58.000 -0.673 0.000 0.950 193 F CB 1.160 39.947 39.000 -0.355 0.000 1.374 193 F HN -0.209 nan 8.300 nan 0.000 0.477 194 S N -0.826 114.916 115.700 0.071 0.000 2.874 194 S HA 0.571 5.040 4.470 -0.001 0.000 0.318 194 S C -2.242 172.384 174.600 0.044 0.000 1.109 194 S CA -0.452 57.783 58.200 0.059 0.000 0.878 194 S CB 1.513 64.834 63.200 0.202 0.000 1.307 194 S HN 0.918 nan 8.310 nan 0.000 0.592 195 D N 0.218 120.609 120.400 -0.015 0.000 2.478 195 D HA 0.384 5.024 4.640 -0.001 0.000 0.240 195 D C -2.266 174.132 176.300 0.164 0.000 1.364 195 D CA -1.663 52.244 54.000 -0.155 0.000 0.987 195 D CB 1.901 42.146 40.800 -0.924 0.000 1.328 195 D HN 0.030 nan 8.370 nan 0.000 0.584 196 P HA -0.205 nan 4.420 nan 0.000 0.218 196 P C 1.470 179.012 177.300 0.405 0.000 1.154 196 P CA 1.642 64.963 63.100 0.368 0.000 0.872 196 P CB 0.198 32.008 31.700 0.184 0.000 0.790 197 S N -2.688 113.201 115.700 0.315 0.000 2.469 197 S HA -0.183 4.287 4.470 -0.001 0.000 0.238 197 S C 1.616 176.507 174.600 0.484 0.000 0.998 197 S CA 0.907 59.322 58.200 0.359 0.000 0.957 197 S CB -1.375 62.026 63.200 0.336 0.000 0.764 197 S HN 0.073 nan 8.310 nan 0.000 0.514 198 Y N 1.484 121.923 120.300 0.230 0.000 2.544 198 Y HA 0.229 4.779 4.550 -0.001 0.000 0.286 198 Y C 1.174 177.100 175.900 0.044 0.000 1.141 198 Y CA -0.834 57.328 58.100 0.103 0.000 1.299 198 Y CB -0.795 37.656 38.460 -0.014 0.000 1.030 198 Y HN 0.429 nan 8.280 nan 0.000 0.543 199 H N 1.358 120.613 119.070 0.308 0.000 2.944 199 H HA 0.229 4.785 4.556 -0.001 0.000 0.278 199 H C -0.256 175.097 175.328 0.041 0.000 1.083 199 H CA 0.206 56.416 56.048 0.270 0.000 1.479 199 H CB 0.425 30.372 29.762 0.308 0.000 1.486 199 H HN 0.067 nan 8.280 nan 0.000 0.493 200 L N 6.828 127.902 121.223 -0.248 0.000 2.581 200 L HA 0.187 4.527 4.340 -0.001 0.000 0.241 200 L C -1.537 174.632 176.870 -1.168 0.000 1.265 200 L CA -1.611 52.766 54.840 -0.771 0.000 0.954 200 L CB 1.408 42.651 42.059 -1.359 0.000 1.269 200 L HN 0.364 nan 8.230 nan 0.000 0.475 201 P HA -0.230 nan 4.420 nan 0.000 0.218 201 P C 1.215 178.336 177.300 -0.298 0.000 1.148 201 P CA 1.585 64.508 63.100 -0.294 0.000 0.822 201 P CB -0.086 31.614 31.700 0.000 0.000 0.784 202 H N -1.901 117.021 119.070 -0.246 0.000 2.457 202 H HA -0.014 4.542 4.556 -0.001 0.000 0.294 202 H C 1.792 177.167 175.328 0.078 0.000 1.064 202 H CA 0.701 56.761 56.048 0.019 0.000 1.330 202 H CB -1.474 28.501 29.762 0.356 0.000 1.395 202 H HN 0.078 nan 8.280 nan 0.000 0.541 203 F N 1.410 120.842 119.950 -0.864 0.000 2.163 203 F HA -0.070 4.457 4.527 -0.001 0.000 0.297 203 F C 2.144 177.246 175.800 -1.163 0.000 1.094 203 F CA 0.452 57.871 58.000 -0.968 0.000 1.290 203 F CB -0.795 37.537 39.000 -1.112 0.000 1.017 203 F HN 0.041 nan 8.300 nan 0.000 0.483 204 Y N 0.379 120.353 120.300 -0.544 0.000 2.274 204 Y HA -0.130 4.420 4.550 -0.001 0.000 0.290 204 Y C 2.283 177.995 175.900 -0.314 0.000 1.145 204 Y CA 0.259 58.136 58.100 -0.371 0.000 1.203 204 Y CB -1.421 37.095 38.460 0.094 0.000 0.984 204 Y HN 0.125 nan 8.280 nan 0.000 0.533 205 E N 0.309 120.316 120.200 -0.322 0.000 2.077 205 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 205 E C 2.286 178.613 176.600 -0.454 0.000 0.989 205 E CA 1.071 57.180 56.400 -0.485 0.000 0.800 205 E CB -0.474 28.558 29.700 -1.113 0.000 0.746 205 E HN 0.471 nan 8.360 nan 0.000 0.452 206 L N -0.061 120.855 121.223 -0.512 0.000 2.109 206 L HA -0.109 4.231 4.340 -0.001 0.000 0.207 206 L C 2.411 178.888 176.870 -0.656 0.000 1.086 206 L CA 0.578 54.958 54.840 -0.768 0.000 0.760 206 L CB -0.382 41.206 42.059 -0.785 0.000 0.910 206 L HN 0.025 nan 8.230 nan 0.000 0.437 207 F N 0.525 120.181 119.950 -0.490 0.000 2.216 207 F HA -0.176 4.350 4.527 -0.001 0.000 0.300 207 F C 2.932 178.544 175.800 -0.315 0.000 1.085 207 F CA 1.095 58.779 58.000 -0.526 0.000 1.326 207 F CB -1.381 36.980 39.000 -1.064 0.000 1.027 207 F HN 0.181 nan 8.300 nan 0.000 0.497 208 S N -0.501 115.209 115.700 0.016 0.000 2.547 208 S HA -0.049 4.420 4.470 -0.001 0.000 0.235 208 S C 1.672 176.269 174.600 -0.005 0.000 0.980 208 S CA 0.699 58.966 58.200 0.112 0.000 0.941 208 S CB -0.615 62.629 63.200 0.074 0.000 0.763 208 S HN 0.437 nan 8.310 nan 0.000 0.532 209 L N -1.810 119.288 121.223 -0.209 0.000 2.500 209 L HA 0.334 4.674 4.340 -0.001 0.000 0.219 209 L C 1.749 178.598 176.870 -0.036 0.000 1.057 209 L CA 0.046 54.753 54.840 -0.222 0.000 0.854 209 L CB -0.055 41.689 42.059 -0.525 0.000 1.078 209 L HN 0.384 nan 8.230 nan 0.000 0.480 210 W N 0.351 121.571 121.300 -0.133 0.000 2.975 210 W HA 0.456 5.116 4.660 -0.001 0.000 0.316 210 W C 1.103 177.546 176.519 -0.126 0.000 1.131 210 W CA -0.719 56.450 57.345 -0.293 0.000 1.624 210 W CB -0.512 28.402 29.460 -0.910 0.000 1.038 210 W HN -0.109 nan 8.180 nan 0.000 0.571 211 A N 1.678 124.613 122.820 0.192 0.000 2.292 211 A HA 0.243 4.562 4.320 -0.001 0.000 0.265 211 A C 0.688 178.456 177.584 0.307 0.000 1.133 211 A CA -0.205 52.023 52.037 0.319 0.000 0.807 211 A CB -0.117 19.042 19.000 0.266 0.000 1.102 211 A HN 0.013 nan 8.150 nan 0.000 0.502 212 N N 0.675 119.556 118.700 0.302 0.000 2.412 212 N HA -0.017 4.723 4.740 -0.001 0.000 0.254 212 N C 1.067 176.713 175.510 0.228 0.000 1.232 212 N CA 0.311 53.501 53.050 0.234 0.000 0.880 212 N CB 0.436 39.047 38.487 0.207 0.000 1.076 212 N HN 0.677 nan 8.380 nan 0.000 0.458 213 E N 1.486 121.792 120.200 0.176 0.000 2.130 213 E HA -0.283 4.066 4.350 -0.001 0.000 0.196 213 E C 1.269 177.960 176.600 0.153 0.000 0.998 213 E CA 1.326 57.820 56.400 0.157 0.000 0.806 213 E CB 0.045 29.816 29.700 0.119 0.000 0.738 213 E HN 0.737 nan 8.360 nan 0.000 0.459 214 E N 0.768 121.053 120.200 0.141 0.000 2.333 214 E HA -0.199 4.151 4.350 -0.001 0.000 0.198 214 E C 0.770 177.468 176.600 0.163 0.000 1.007 214 E CA 1.270 57.747 56.400 0.130 0.000 0.845 214 E CB 0.077 29.838 29.700 0.101 0.000 0.766 214 E HN 0.133 nan 8.360 nan 0.000 0.507 215 D N 0.077 120.607 120.400 0.216 0.000 2.433 215 D HA 0.116 4.756 4.640 -0.001 0.000 0.211 215 D C 1.340 177.823 176.300 0.307 0.000 1.114 215 D CA -0.120 54.004 54.000 0.208 0.000 0.837 215 D CB 0.158 41.094 40.800 0.227 0.000 0.984 215 D HN 0.168 nan 8.370 nan 0.000 0.505 216 R N 0.358 121.035 120.500 0.294 0.000 2.096 216 R HA -0.044 4.295 4.340 -0.001 0.000 0.235 216 R C 2.035 178.458 176.300 0.205 0.000 1.127 216 R CA 0.756 57.033 56.100 0.295 0.000 0.968 216 R CB -0.129 30.293 30.300 0.202 0.000 0.861 216 R HN 0.035 nan 8.270 nan 0.000 0.440 217 V N 0.792 120.789 119.914 0.139 0.000 2.358 217 V HA -0.241 3.878 4.120 -0.001 0.000 0.246 217 V C 1.923 178.036 176.094 0.032 0.000 1.047 217 V CA 1.701 64.047 62.300 0.076 0.000 1.035 217 V CB -0.555 31.305 31.823 0.063 0.000 0.658 217 V HN 0.225 nan 8.190 nan 0.000 0.452 218 F N -0.016 119.859 119.950 -0.125 0.000 2.095 218 F HA -0.239 4.287 4.527 -0.001 0.000 0.298 218 F C 2.020 177.615 175.800 -0.341 0.000 1.104 218 F CA 1.785 59.605 58.000 -0.301 0.000 1.232 218 F CB -0.452 38.244 39.000 -0.508 0.000 0.987 218 F HN 0.172 nan 8.300 nan 0.000 0.475 219 W N 0.951 122.190 121.300 -0.101 0.000 2.374 219 W HA -0.131 4.528 4.660 -0.001 0.000 0.288 219 W C 2.641 179.042 176.519 -0.196 0.000 1.218 219 W CA 1.283 58.514 57.345 -0.191 0.000 1.245 219 W CB -0.346 29.155 29.460 0.068 0.000 1.126 219 W HN -0.028 nan 8.180 nan 0.000 0.545 220 K N 1.061 121.488 120.400 0.045 0.000 2.097 220 K HA -0.186 4.133 4.320 -0.001 0.000 0.205 220 K C 1.579 178.125 176.600 -0.089 0.000 1.050 220 K CA 1.644 57.920 56.287 -0.018 0.000 0.938 220 K CB -0.141 32.349 32.500 -0.016 0.000 0.718 220 K HN 0.156 nan 8.250 nan 0.000 0.442 221 E N 0.033 120.121 120.200 -0.186 0.000 2.150 221 E HA -0.149 4.200 4.350 -0.001 0.000 0.193 221 E C 1.934 178.377 176.600 -0.261 0.000 0.985 221 E CA 0.899 57.167 56.400 -0.221 0.000 0.814 221 E CB -0.058 29.484 29.700 -0.264 0.000 0.752 221 E HN 0.407 nan 8.360 nan 0.000 0.466 222 A N 1.609 124.169 122.820 -0.432 0.000 1.930 222 A HA -0.057 4.263 4.320 -0.001 0.000 0.217 222 A C 2.402 180.059 177.584 0.123 0.000 1.175 222 A CA 1.478 53.330 52.037 -0.308 0.000 0.627 222 A CB -0.544 18.064 19.000 -0.654 0.000 0.815 222 A HN 0.281 nan 8.150 nan 0.000 0.443 223 A N -0.138 122.789 122.820 0.180 0.000 1.877 223 A HA -0.168 4.152 4.320 -0.001 0.000 0.216 223 A C 2.000 179.638 177.584 0.090 0.000 1.186 223 A CA 2.196 54.361 52.037 0.214 0.000 0.620 223 A CB -0.489 18.529 19.000 0.031 0.000 0.822 223 A HN 0.516 nan 8.150 nan 0.000 0.443 224 E N 0.321 120.528 120.200 0.012 0.000 2.072 224 E HA -0.045 4.305 4.350 -0.001 0.000 0.191 224 E C 2.014 178.620 176.600 0.010 0.000 0.985 224 E CA 1.646 58.039 56.400 -0.012 0.000 0.801 224 E CB -0.549 29.128 29.700 -0.038 0.000 0.750 224 E HN 0.443 nan 8.360 nan 0.000 0.452 225 A N -0.119 122.712 122.820 0.018 0.000 1.902 225 A HA -0.161 4.158 4.320 -0.001 0.000 0.217 225 A C 2.475 180.132 177.584 0.122 0.000 1.181 225 A CA 1.954 54.013 52.037 0.037 0.000 0.623 225 A CB -0.785 18.213 19.000 -0.003 0.000 0.818 225 A HN 0.292 nan 8.150 nan 0.000 0.443 226 S N -0.757 115.081 115.700 0.230 0.000 2.383 226 S HA -0.109 4.360 4.470 -0.001 0.000 0.227 226 S C 2.091 176.790 174.600 0.165 0.000 1.026 226 S CA 1.071 59.489 58.200 0.362 0.000 0.981 226 S CB -0.275 63.292 63.200 0.613 0.000 0.818 226 S HN 0.577 nan 8.310 nan 0.000 0.472 227 R N 0.974 121.514 120.500 0.068 0.000 2.081 227 R HA -0.026 4.314 4.340 -0.001 0.000 0.235 227 R C 2.078 178.263 176.300 -0.190 0.000 1.131 227 R CA 1.022 57.081 56.100 -0.068 0.000 0.960 227 R CB -0.253 30.006 30.300 -0.067 0.000 0.856 227 R HN 0.338 nan 8.270 nan 0.000 0.436 228 E N 0.033 120.169 120.200 -0.108 0.000 2.107 228 E HA -0.177 4.172 4.350 -0.001 0.000 0.191 228 E C 1.698 178.231 176.600 -0.111 0.000 0.982 228 E CA 0.904 57.219 56.400 -0.141 0.000 0.809 228 E CB -0.302 29.362 29.700 -0.061 0.000 0.756 228 E HN 0.350 nan 8.360 nan 0.000 0.459 229 Y N 1.462 121.665 120.300 -0.163 0.000 2.181 229 Y HA -0.142 4.408 4.550 -0.001 0.000 0.288 229 Y C 2.159 177.939 175.900 -0.200 0.000 1.146 229 Y CA 1.218 59.218 58.100 -0.167 0.000 1.164 229 Y CB -0.353 37.975 38.460 -0.220 0.000 0.982 229 Y HN -0.064 nan 8.280 nan 0.000 0.515 230 L N 0.010 121.086 121.223 -0.245 0.000 2.131 230 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 230 L C 2.337 179.029 176.870 -0.295 0.000 1.092 230 L CA 1.576 56.260 54.840 -0.260 0.000 0.759 230 L CB -0.502 41.477 42.059 -0.134 0.000 0.903 230 L HN 0.172 nan 8.230 nan 0.000 0.435 231 K N 0.448 120.521 120.400 -0.544 0.000 2.147 231 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 231 K C 1.921 178.461 176.600 -0.100 0.000 1.049 231 K CA 1.535 57.545 56.287 -0.462 0.000 0.936 231 K CB -0.136 31.958 32.500 -0.676 0.000 0.722 231 K HN 0.486 nan 8.250 nan 0.000 0.446 232 I N -3.499 116.962 120.570 -0.183 0.000 3.603 232 I HA 0.163 4.333 4.170 -0.001 0.000 0.297 232 I C 1.922 177.935 176.117 -0.174 0.000 1.269 232 I CA 0.379 61.599 61.300 -0.133 0.000 1.361 232 I CB 0.159 38.094 38.000 -0.108 0.000 1.063 232 I HN -0.146 nan 8.210 nan 0.000 0.448 233 A N 0.573 123.222 122.820 -0.284 0.000 1.984 233 A HA 0.181 4.501 4.320 -0.001 0.000 0.214 233 A C 1.184 178.739 177.584 -0.048 0.000 1.173 233 A CA 0.232 52.111 52.037 -0.264 0.000 0.673 233 A CB -0.684 18.016 19.000 -0.500 0.000 0.830 233 A HN 0.553 nan 8.150 nan 0.000 0.453 234 C N 1.387 120.715 119.300 0.047 0.000 2.514 234 C HA 0.296 4.755 4.460 -0.001 0.000 0.392 234 C C 0.657 175.704 174.990 0.095 0.000 1.294 234 C CA -0.770 58.323 59.018 0.126 0.000 1.957 234 C CB -0.935 26.946 27.740 0.236 0.000 2.541 234 C HN 0.570 nan 8.230 nan 0.000 0.569 235 H N 6.366 125.430 119.070 -0.010 0.000 3.034 235 H HA 0.006 4.561 4.556 -0.001 0.000 0.324 235 H C -1.194 174.111 175.328 -0.038 0.000 1.015 235 H CA -0.413 55.613 56.048 -0.037 0.000 1.429 235 H CB 1.116 30.823 29.762 -0.093 0.000 1.429 235 H HN 0.506 nan 8.280 nan 0.000 0.585 236 P HA -0.142 nan 4.420 nan 0.000 0.221 236 P C 0.591 177.873 177.300 -0.030 0.000 1.145 236 P CA 1.143 64.159 63.100 -0.139 0.000 0.795 236 P CB 0.609 32.196 31.700 -0.188 0.000 0.775 237 E N -0.693 119.590 120.200 0.138 0.000 2.206 237 E HA -0.011 4.339 4.350 -0.001 0.000 0.195 237 E C 2.082 178.718 176.600 0.061 0.000 0.935 237 E CA 1.637 58.119 56.400 0.137 0.000 0.875 237 E CB -0.977 28.838 29.700 0.192 0.000 0.841 237 E HN 0.363 nan 8.360 nan 0.000 0.477 238 T N -2.544 112.036 114.554 0.044 0.000 3.051 238 T HA 0.232 4.581 4.350 -0.001 0.000 0.255 238 T C 1.633 176.166 174.700 -0.278 0.000 1.085 238 T CA 1.033 62.968 62.100 -0.275 0.000 1.109 238 T CB 0.293 68.727 68.868 -0.722 0.000 0.921 238 T HN 0.259 nan 8.240 nan 0.000 0.488 239 G N 1.454 110.176 108.800 -0.129 0.000 2.179 239 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.260 239 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.260 239 G C -0.011 174.813 174.900 -0.127 0.000 0.977 239 G CA 0.232 45.259 45.100 -0.121 0.000 0.641 239 G HN 0.655 nan 8.290 nan 0.000 0.533 240 L N 0.883 121.951 121.223 -0.257 0.000 2.380 240 L HA 0.598 4.938 4.340 -0.001 0.000 0.273 240 L C 0.877 177.797 176.870 0.084 0.000 1.138 240 L CA 0.073 54.749 54.840 -0.273 0.000 0.832 240 L CB 1.216 42.886 42.059 -0.648 0.000 1.124 240 L HN 0.340 nan 8.230 nan 0.000 0.454 241 A N 5.974 128.980 122.820 0.310 0.000 2.325 241 A HA 0.825 5.145 4.320 -0.001 0.000 0.333 241 A C -2.447 175.325 177.584 0.313 0.000 1.155 241 A CA -1.664 50.533 52.037 0.267 0.000 0.814 241 A CB 1.036 20.176 19.000 0.234 0.000 1.206 241 A HN 0.453 nan 8.150 nan 0.000 0.482 242 P HA 0.199 nan 4.420 nan 0.000 0.276 242 P C 0.062 177.416 177.300 0.090 0.000 1.252 242 P CA -0.083 63.089 63.100 0.120 0.000 0.802 242 P CB 1.102 32.819 31.700 0.029 0.000 1.035 243 E N -0.114 120.105 120.200 0.031 0.000 2.047 243 E HA -0.104 4.246 4.350 -0.001 0.000 0.191 243 E C 0.040 176.735 176.600 0.158 0.000 0.987 243 E CA 1.439 57.867 56.400 0.047 0.000 0.799 243 E CB -0.164 29.529 29.700 -0.013 0.000 0.752 243 E HN 0.465 nan 8.360 nan 0.000 0.449 244 Y N -0.830 119.368 120.300 -0.169 0.000 2.429 244 Y HA 0.647 5.197 4.550 -0.001 0.000 0.342 244 Y C -0.076 175.662 175.900 -0.270 0.000 1.004 244 Y CA -2.027 55.906 58.100 -0.279 0.000 1.075 244 Y CB 1.809 39.978 38.460 -0.484 0.000 1.214 244 Y HN -0.114 nan 8.280 nan 0.000 0.455 245 A N 2.013 124.814 122.820 -0.031 0.000 2.549 245 A HA 0.707 5.027 4.320 -0.001 0.000 0.297 245 A C -1.862 175.689 177.584 -0.055 0.000 1.061 245 A CA -0.748 51.234 52.037 -0.091 0.000 0.690 245 A CB 0.887 19.931 19.000 0.074 0.000 1.287 245 A HN 0.554 nan 8.150 nan 0.000 0.402 246 Y N 0.034 120.374 120.300 0.067 0.000 2.296 246 Y HA 0.244 4.794 4.550 -0.001 0.000 0.343 246 Y C 1.265 177.300 175.900 0.225 0.000 1.292 246 Y CA 0.596 58.720 58.100 0.039 0.000 1.490 246 Y CB 0.139 38.599 38.460 0.000 0.000 1.359 246 Y HN 0.710 nan 8.280 nan 0.000 0.599 247 Y N 0.354 120.887 120.300 0.388 0.000 2.403 247 Y HA -0.170 4.379 4.550 -0.001 0.000 0.291 247 Y C 1.836 177.944 175.900 0.347 0.000 1.143 247 Y CA 1.217 59.490 58.100 0.289 0.000 1.257 247 Y CB -0.971 37.576 38.460 0.145 0.000 0.984 247 Y HN 0.612 nan 8.280 nan 0.000 0.550 248 D N -1.924 118.724 120.400 0.413 0.000 2.363 248 D HA 0.108 4.747 4.640 -0.001 0.000 0.226 248 D C 1.981 178.407 176.300 0.209 0.000 1.020 248 D CA 0.934 55.092 54.000 0.262 0.000 0.892 248 D CB -0.310 40.587 40.800 0.161 0.000 0.900 248 D HN 0.317 nan 8.370 nan 0.000 0.531 249 G N -0.210 108.745 108.800 0.259 0.000 2.268 249 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.240 249 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.240 249 G C 0.603 175.521 174.900 0.030 0.000 1.010 249 G CA 0.447 45.555 45.100 0.013 0.000 0.618 249 G HN 0.833 nan 8.290 nan 0.000 0.516 250 T N 0.391 115.022 114.554 0.128 0.000 2.899 250 T HA 0.572 4.922 4.350 -0.001 0.000 0.295 250 T C -2.289 172.467 174.700 0.095 0.000 1.033 250 T CA -1.091 61.083 62.100 0.123 0.000 1.084 250 T CB 1.837 70.800 68.868 0.160 0.000 0.979 250 T HN 0.140 nan 8.240 nan 0.000 0.532 251 P HA 0.207 nan 4.420 nan 0.000 0.268 251 P C -0.562 176.586 177.300 -0.254 0.000 1.205 251 P CA -0.365 62.673 63.100 -0.103 0.000 0.771 251 P CB 0.292 31.947 31.700 -0.075 0.000 0.858 252 N N 2.288 120.674 118.700 -0.523 0.000 2.546 252 N HA 0.089 4.828 4.740 -0.001 0.000 0.238 252 N C -0.550 174.707 175.510 -0.422 0.000 0.984 252 N CA -0.107 52.476 53.050 -0.777 0.000 0.935 252 N CB -0.056 37.640 38.487 -1.317 0.000 1.122 252 N HN 0.175 nan 8.380 nan 0.000 0.510 253 D N 2.246 122.482 120.400 -0.273 0.000 2.424 253 D HA 0.129 4.769 4.640 -0.001 0.000 0.220 253 D C 0.821 177.028 176.300 -0.155 0.000 1.150 253 D CA 0.078 53.924 54.000 -0.256 0.000 0.831 253 D CB 0.414 41.065 40.800 -0.249 0.000 0.981 253 D HN 0.577 nan 8.370 nan 0.000 0.500 254 E N 0.042 120.161 120.200 -0.135 0.000 2.171 254 E HA -0.154 4.195 4.350 -0.001 0.000 0.197 254 E C 0.890 177.464 176.600 -0.044 0.000 0.997 254 E CA 0.883 57.243 56.400 -0.067 0.000 0.810 254 E CB 0.276 29.938 29.700 -0.063 0.000 0.738 254 E HN 0.046 nan 8.360 nan 0.000 0.467 255 K N -1.216 119.156 120.400 -0.046 0.000 2.506 255 K HA 0.195 4.515 4.320 -0.001 0.000 0.204 255 K C 0.483 176.994 176.600 -0.149 0.000 1.045 255 K CA 0.501 56.783 56.287 -0.008 0.000 1.074 255 K CB 1.493 34.075 32.500 0.137 0.000 0.842 255 K HN 0.221 nan 8.250 nan 0.000 0.514 256 G N 0.965 109.624 108.800 -0.235 0.000 2.157 256 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.239 256 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.239 256 G C 0.283 174.806 174.900 -0.628 0.000 0.982 256 G CA -0.134 44.732 45.100 -0.390 0.000 0.650 256 G HN 0.337 nan 8.290 nan 0.000 0.527 257 Y N 0.790 120.755 120.300 -0.559 0.000 2.532 257 Y HA 0.418 4.967 4.550 -0.001 0.000 0.283 257 Y C 2.231 177.765 175.900 -0.610 0.000 1.181 257 Y CA 0.495 58.149 58.100 -0.744 0.000 1.256 257 Y CB 0.681 38.200 38.460 -1.569 0.000 1.112 257 Y HN 0.261 nan 8.280 nan 0.000 0.521 258 G N -0.990 107.474 108.800 -0.561 0.000 3.314 258 G HA2 0.048 4.007 3.960 -0.001 0.000 0.238 258 G HA3 0.048 4.007 3.960 -0.001 0.000 0.238 258 G C 0.282 174.853 174.900 -0.548 0.000 1.184 258 G CA -0.004 44.777 45.100 -0.531 0.000 0.806 258 G HN 0.253 nan 8.290 nan 0.000 0.536 259 H N -1.290 117.753 119.070 -0.045 0.000 2.824 259 H HA 0.349 4.905 4.556 -0.001 0.000 0.345 259 H C -1.124 174.303 175.328 0.166 0.000 1.252 259 H CA -1.597 54.493 56.048 0.071 0.000 1.246 259 H CB 1.015 30.772 29.762 -0.008 0.000 1.908 259 H HN -0.045 nan 8.280 nan 0.000 0.601 260 F N 1.878 122.013 119.950 0.310 0.000 2.404 260 F HA 0.318 4.844 4.527 -0.001 0.000 0.359 260 F C -1.015 175.071 175.800 0.477 0.000 1.134 260 F CA -0.053 58.151 58.000 0.340 0.000 1.160 260 F CB -0.394 38.822 39.000 0.360 0.000 1.186 260 F HN 0.333 nan 8.300 nan 0.000 0.526 261 F N 1.952 121.680 119.950 -0.371 0.000 3.168 261 F HA 0.197 4.724 4.527 -0.001 0.000 0.330 261 F C 1.568 176.751 175.800 -1.028 0.000 1.220 261 F CA -0.493 57.239 58.000 -0.446 0.000 0.960 261 F CB 0.845 39.681 39.000 -0.273 0.000 1.501 261 F HN 0.180 nan 8.300 nan 0.000 0.521 262 S N 0.601 115.601 115.700 -1.166 0.000 2.407 262 S HA -0.317 4.153 4.470 -0.001 0.000 0.244 262 S C 1.166 175.403 174.600 -0.605 0.000 1.077 262 S CA 2.400 59.977 58.200 -1.038 0.000 1.159 262 S CB -0.594 62.255 63.200 -0.584 0.000 1.045 262 S HN 0.638 nan 8.310 nan 0.000 0.438 263 D N 0.965 121.207 120.400 -0.265 0.000 2.104 263 D HA -0.049 4.591 4.640 -0.001 0.000 0.194 263 D C 2.256 178.557 176.300 0.002 0.000 0.994 263 D CA 1.394 55.395 54.000 0.002 0.000 0.830 263 D CB -0.552 40.308 40.800 0.100 0.000 0.959 263 D HN 0.343 nan 8.370 nan 0.000 0.452 264 S N 0.004 115.614 115.700 -0.150 0.000 2.402 264 S HA -0.207 4.262 4.470 -0.001 0.000 0.233 264 S C 1.713 176.371 174.600 0.096 0.000 1.030 264 S CA 0.749 58.917 58.200 -0.054 0.000 1.003 264 S CB -0.485 62.570 63.200 -0.242 0.000 0.813 264 S HN 0.304 nan 8.310 nan 0.000 0.477 265 Y N 1.861 122.087 120.300 -0.124 0.000 2.256 265 Y HA -0.078 4.471 4.550 -0.001 0.000 0.288 265 Y C 2.309 178.251 175.900 0.070 0.000 1.155 265 Y CA 0.353 58.443 58.100 -0.017 0.000 1.203 265 Y CB -0.876 37.563 38.460 -0.035 0.000 0.980 265 Y HN 0.262 nan 8.280 nan 0.000 0.530 266 R N -0.581 120.068 120.500 0.248 0.000 2.189 266 R HA -0.061 4.279 4.340 -0.001 0.000 0.223 266 R C 2.165 178.566 176.300 0.168 0.000 1.092 266 R CA 0.869 57.078 56.100 0.181 0.000 0.989 266 R CB -0.465 29.963 30.300 0.214 0.000 0.876 266 R HN 0.178 nan 8.270 nan 0.000 0.457 267 V N 1.162 121.204 119.914 0.214 0.000 2.287 267 V HA -0.298 3.822 4.120 -0.001 0.000 0.248 267 V C 2.484 178.670 176.094 0.154 0.000 1.053 267 V CA 2.132 64.556 62.300 0.206 0.000 1.027 267 V CB -0.737 31.238 31.823 0.253 0.000 0.646 267 V HN 0.416 nan 8.190 nan 0.000 0.447 268 A N -0.163 122.749 122.820 0.154 0.000 1.902 268 A HA -0.127 4.192 4.320 -0.001 0.000 0.217 268 A C 2.414 180.005 177.584 0.012 0.000 1.181 268 A CA 2.180 54.266 52.037 0.083 0.000 0.623 268 A CB -0.774 18.277 19.000 0.085 0.000 0.818 268 A HN 0.589 nan 8.150 nan 0.000 0.443 269 A N 0.285 123.106 122.820 0.002 0.000 1.898 269 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 269 A C 1.915 179.424 177.584 -0.124 0.000 1.181 269 A CA 1.731 53.727 52.037 -0.067 0.000 0.620 269 A CB -0.609 18.360 19.000 -0.052 0.000 0.819 269 A HN 0.546 nan 8.150 nan 0.000 0.442 270 N N 0.268 118.929 118.700 -0.066 0.000 2.120 270 N HA -0.095 4.644 4.740 -0.001 0.000 0.188 270 N C 1.619 176.999 175.510 -0.216 0.000 1.024 270 N CA 1.504 54.488 53.050 -0.110 0.000 0.852 270 N CB -0.473 38.044 38.487 0.051 0.000 1.003 270 N HN 0.570 nan 8.380 nan 0.000 0.424 271 I N 0.541 121.067 120.570 -0.073 0.000 2.315 271 I HA -0.147 4.023 4.170 -0.001 0.000 0.248 271 I C 2.365 178.407 176.117 -0.125 0.000 1.117 271 I CA 1.111 62.388 61.300 -0.038 0.000 1.404 271 I CB -0.541 37.507 38.000 0.081 0.000 1.071 271 I HN 0.143 nan 8.210 nan 0.000 0.419 272 G N 0.945 109.656 108.800 -0.148 0.000 2.421 272 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.216 272 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.216 272 G C 1.621 176.352 174.900 -0.281 0.000 1.171 272 G CA 0.438 45.437 45.100 -0.167 0.000 0.775 272 G HN 0.227 nan 8.290 nan 0.000 0.543 273 L N 0.933 121.881 121.223 -0.459 0.000 2.093 273 L HA 0.042 4.381 4.340 -0.001 0.000 0.208 273 L C 2.228 178.620 176.870 -0.796 0.000 1.085 273 L CA 2.307 56.697 54.840 -0.749 0.000 0.755 273 L CB -0.516 40.929 42.059 -1.023 0.000 0.904 273 L HN 0.249 nan 8.230 nan 0.000 0.435 274 D N -0.678 119.233 120.400 -0.815 0.000 2.144 274 D HA -0.166 4.473 4.640 -0.001 0.000 0.199 274 D C 2.111 178.370 176.300 -0.067 0.000 0.984 274 D CA 1.313 55.041 54.000 -0.453 0.000 0.834 274 D CB 0.075 40.663 40.800 -0.354 0.000 0.955 274 D HN 0.401 nan 8.370 nan 0.000 0.465 275 A N 0.149 122.912 122.820 -0.096 0.000 1.898 275 A HA -0.156 4.164 4.320 -0.001 0.000 0.216 275 A C 2.176 179.772 177.584 0.021 0.000 1.181 275 A CA 1.887 53.927 52.037 0.004 0.000 0.620 275 A CB -0.741 18.252 19.000 -0.012 0.000 0.819 275 A HN 0.262 nan 8.150 nan 0.000 0.442 276 E N -0.923 119.253 120.200 -0.040 0.000 2.072 276 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 276 E C 1.662 178.352 176.600 0.149 0.000 0.985 276 E CA 1.404 57.820 56.400 0.027 0.000 0.801 276 E CB -0.319 29.382 29.700 0.002 0.000 0.750 276 E HN 0.690 nan 8.360 nan 0.000 0.452 277 W N -0.769 120.456 121.300 -0.125 0.000 2.441 277 W HA 0.097 4.757 4.660 -0.001 0.000 0.302 277 W C 1.493 177.686 176.519 -0.543 0.000 1.191 277 W CA 0.594 57.753 57.345 -0.310 0.000 1.327 277 W CB -0.815 28.469 29.460 -0.292 0.000 1.128 277 W HN 0.064 nan 8.180 nan 0.000 0.522 278 F N -0.184 119.908 119.950 0.237 0.000 2.661 278 F HA 0.521 5.047 4.527 -0.001 0.000 0.306 278 F C 1.009 176.937 175.800 0.214 0.000 1.094 278 F CA 0.512 58.620 58.000 0.179 0.000 1.254 278 F CB 0.005 39.051 39.000 0.077 0.000 1.040 278 F HN -0.084 nan 8.300 nan 0.000 0.562 279 G N 0.145 109.098 108.800 0.255 0.000 2.674 279 G HA2 0.240 4.200 3.960 -0.001 0.000 0.686 279 G HA3 0.240 4.200 3.960 -0.001 0.000 0.686 279 G C -0.055 174.926 174.900 0.135 0.000 1.195 279 G CA -0.876 44.335 45.100 0.186 0.000 0.776 279 G HN 0.487 nan 8.290 nan 0.000 0.654 280 G N -0.129 108.726 108.800 0.091 0.000 2.572 280 G HA2 0.857 4.817 3.960 -0.001 0.000 0.261 280 G HA3 0.857 4.817 3.960 -0.001 0.000 0.261 280 G C 0.533 175.486 174.900 0.089 0.000 1.197 280 G CA 0.928 46.073 45.100 0.076 0.000 0.870 280 G HN 2.179 nan 8.290 nan 0.000 0.548 281 S N -0.786 114.973 115.700 0.099 0.000 2.588 281 S HA 0.384 4.854 4.470 -0.001 0.000 0.275 281 S C 0.490 175.159 174.600 0.114 0.000 1.130 281 S CA -0.523 57.748 58.200 0.119 0.000 0.855 281 S CB 2.224 65.524 63.200 0.166 0.000 1.116 281 S HN 0.513 nan 8.310 nan 0.000 0.472 282 E N 0.749 121.015 120.200 0.110 0.000 2.077 282 E HA -0.087 4.263 4.350 -0.001 0.000 0.193 282 E C 1.431 178.086 176.600 0.091 0.000 0.989 282 E CA 1.990 58.439 56.400 0.082 0.000 0.800 282 E CB -0.302 29.445 29.700 0.078 0.000 0.746 282 E HN 0.794 nan 8.360 nan 0.000 0.452 283 W N 0.509 121.815 121.300 0.009 0.000 2.355 283 W HA -0.178 4.482 4.660 -0.001 0.000 0.309 283 W C 2.443 178.966 176.519 0.008 0.000 1.206 283 W CA 2.155 59.504 57.345 0.006 0.000 1.284 283 W CB -0.514 28.949 29.460 0.005 0.000 1.145 283 W HN -0.016 nan 8.180 nan 0.000 0.502 284 S N 0.392 116.218 115.700 0.211 0.000 2.368 284 S HA -0.201 4.268 4.470 -0.001 0.000 0.225 284 S C 2.002 176.519 174.600 -0.139 0.000 1.030 284 S CA 1.554 59.776 58.200 0.036 0.000 0.999 284 S CB -1.062 62.248 63.200 0.183 0.000 0.844 284 S HN 0.409 nan 8.310 nan 0.000 0.459 285 A N 1.584 124.362 122.820 -0.069 0.000 1.902 285 A HA -0.154 4.166 4.320 -0.001 0.000 0.217 285 A C 2.001 179.509 177.584 -0.127 0.000 1.181 285 A CA 1.524 53.520 52.037 -0.068 0.000 0.623 285 A CB -0.556 18.429 19.000 -0.024 0.000 0.818 285 A HN 0.555 nan 8.150 nan 0.000 0.443 286 E N -0.840 119.245 120.200 -0.192 0.000 2.106 286 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 286 E C 2.033 178.440 176.600 -0.322 0.000 0.984 286 E CA 1.145 57.412 56.400 -0.220 0.000 0.806 286 E CB -0.073 29.495 29.700 -0.220 0.000 0.750 286 E HN 0.713 nan 8.360 nan 0.000 0.458 287 E N 1.262 121.122 120.200 -0.567 0.000 2.051 287 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 287 E C 1.855 178.282 176.600 -0.289 0.000 0.991 287 E CA 1.081 57.114 56.400 -0.612 0.000 0.799 287 E CB -0.129 28.883 29.700 -1.146 0.000 0.748 287 E HN 0.103 nan 8.360 nan 0.000 0.449 288 I N 1.431 121.878 120.570 -0.206 0.000 2.286 288 I HA -0.198 3.972 4.170 -0.001 0.000 0.248 288 I C 1.704 177.809 176.117 -0.020 0.000 1.115 288 I CA 1.069 62.322 61.300 -0.078 0.000 1.392 288 I CB -1.463 36.512 38.000 -0.041 0.000 1.065 288 I HN 0.196 nan 8.210 nan 0.000 0.418 289 N N 1.361 120.047 118.700 -0.023 0.000 2.166 289 N HA -0.169 4.571 4.740 -0.001 0.000 0.186 289 N C 1.762 177.305 175.510 0.055 0.000 1.019 289 N CA 1.112 54.202 53.050 0.067 0.000 0.856 289 N CB -0.198 38.312 38.487 0.038 0.000 0.993 289 N HN 0.440 nan 8.380 nan 0.000 0.426 290 K N 0.549 120.926 120.400 -0.040 0.000 2.025 290 K HA 0.022 4.341 4.320 -0.001 0.000 0.207 290 K C 2.095 178.656 176.600 -0.065 0.000 1.049 290 K CA 0.844 57.096 56.287 -0.059 0.000 0.933 290 K CB -0.125 32.309 32.500 -0.110 0.000 0.714 290 K HN 0.148 nan 8.250 nan 0.000 0.438 291 I N 1.498 122.029 120.570 -0.065 0.000 2.179 291 I HA -0.310 3.859 4.170 -0.001 0.000 0.242 291 I C 2.461 178.626 176.117 0.081 0.000 1.088 291 I CA 1.443 62.729 61.300 -0.023 0.000 1.357 291 I CB -0.352 37.659 38.000 0.018 0.000 1.051 291 I HN 0.237 nan 8.210 nan 0.000 0.409 292 Q N 0.624 120.455 119.800 0.051 0.000 2.119 292 Q HA -0.156 4.183 4.340 -0.001 0.000 0.201 292 Q C 2.465 178.275 176.000 -0.317 0.000 0.972 292 Q CA 1.559 57.368 55.803 0.010 0.000 0.847 292 Q CB -0.250 28.560 28.738 0.121 0.000 0.903 292 Q HN 0.581 nan 8.270 nan 0.000 0.433 293 A N 0.607 123.219 122.820 -0.347 0.000 1.933 293 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 293 A C 1.832 179.187 177.584 -0.382 0.000 1.175 293 A CA 0.970 52.662 52.037 -0.575 0.000 0.628 293 A CB -0.711 18.212 19.000 -0.129 0.000 0.814 293 A HN 0.434 nan 8.150 nan 0.000 0.444 294 F N -0.678 119.021 119.950 -0.418 0.000 2.171 294 F HA -0.101 4.426 4.527 -0.001 0.000 0.300 294 F C 1.460 176.854 175.800 -0.678 0.000 1.090 294 F CA 1.430 59.085 58.000 -0.576 0.000 1.293 294 F CB -0.162 38.377 39.000 -0.768 0.000 1.013 294 F HN 0.199 nan 8.300 nan 0.000 0.486 295 F N -0.329 119.447 119.950 -0.289 0.000 2.765 295 F HA 0.309 4.836 4.527 -0.000 0.000 0.302 295 F C 2.204 177.878 175.800 -0.211 0.000 1.111 295 F CA 0.424 58.261 58.000 -0.271 0.000 1.359 295 F CB -1.051 37.847 39.000 -0.169 0.000 1.097 295 F HN 0.024 nan 8.300 nan 0.000 0.577 296 A N 0.420 123.109 122.820 -0.217 0.000 1.948 296 A HA -0.222 4.097 4.320 -0.001 0.000 0.220 296 A C 1.735 179.266 177.584 -0.089 0.000 1.177 296 A CA 2.161 54.064 52.037 -0.225 0.000 0.636 296 A CB -0.678 17.989 19.000 -0.556 0.000 0.815 296 A HN 0.421 nan 8.150 nan 0.000 0.449 297 D N -1.188 119.132 120.400 -0.132 0.000 2.463 297 D HA 0.162 4.802 4.640 -0.001 0.000 0.224 297 D C -0.107 176.168 176.300 -0.042 0.000 1.174 297 D CA -0.065 53.888 54.000 -0.078 0.000 0.829 297 D CB -0.034 40.699 40.800 -0.111 0.000 0.993 297 D HN 0.310 nan 8.370 nan 0.000 0.497 298 K N 0.686 121.106 120.400 0.035 0.000 2.270 298 K HA 0.278 4.597 4.320 -0.001 0.000 0.255 298 K C -0.256 176.479 176.600 0.224 0.000 0.936 298 K CA -0.762 55.618 56.287 0.156 0.000 0.809 298 K CB 2.141 34.794 32.500 0.255 0.000 1.131 298 K HN -0.094 nan 8.250 nan 0.000 0.427 299 E N 2.636 122.896 120.200 0.101 0.000 2.283 299 E HA 0.093 4.442 4.350 -0.001 0.000 0.278 299 E C -1.922 174.461 176.600 -0.363 0.000 1.027 299 E CA -2.283 54.087 56.400 -0.050 0.000 0.843 299 E CB 0.953 30.631 29.700 -0.037 0.000 1.062 299 E HN 0.293 nan 8.360 nan 0.000 0.401 300 P HA -0.188 nan 4.420 nan 0.000 0.216 300 P C 0.493 177.390 177.300 -0.672 0.000 1.153 300 P CA 1.397 63.694 63.100 -1.338 0.000 0.858 300 P CB 0.355 31.699 31.700 -0.592 0.000 0.789 301 E N -1.265 118.759 120.200 -0.293 0.000 2.333 301 E HA -0.157 4.192 4.350 -0.001 0.000 0.198 301 E C 1.285 177.857 176.600 -0.046 0.000 1.007 301 E CA 1.053 57.383 56.400 -0.118 0.000 0.845 301 E CB -0.622 29.041 29.700 -0.061 0.000 0.766 301 E HN 0.330 nan 8.360 nan 0.000 0.507 302 D N -1.246 119.129 120.400 -0.042 0.000 2.398 302 D HA -0.028 4.611 4.640 -0.001 0.000 0.210 302 D C -0.584 175.881 176.300 0.276 0.000 1.094 302 D CA -0.219 53.839 54.000 0.097 0.000 0.839 302 D CB 0.197 41.057 40.800 0.099 0.000 0.963 302 D HN -0.048 nan 8.370 nan 0.000 0.506 303 Y N 1.629 122.059 120.300 0.217 0.000 2.811 303 Y HA 0.146 4.696 4.550 -0.001 0.000 0.334 303 Y C 1.341 177.381 175.900 0.235 0.000 1.247 303 Y CA 0.029 58.337 58.100 0.347 0.000 1.526 303 Y CB 0.194 38.823 38.460 0.282 0.000 1.284 303 Y HN -0.073 nan 8.280 nan 0.000 0.586 304 R N 1.687 122.340 120.500 0.255 0.000 3.084 304 R HA 0.501 4.840 4.340 -0.001 0.000 0.234 304 R C -0.349 175.867 176.300 -0.140 0.000 1.433 304 R CA -1.395 54.657 56.100 -0.081 0.000 1.053 304 R CB 1.056 31.159 30.300 -0.329 0.000 1.449 304 R HN 0.593 nan 8.270 nan 0.000 0.505 305 R N 0.770 121.245 120.500 -0.042 0.000 2.357 305 R HA 0.338 4.677 4.340 -0.001 0.000 0.296 305 R C -1.090 175.212 176.300 0.004 0.000 1.052 305 R CA -0.064 56.099 56.100 0.104 0.000 0.988 305 R CB 0.521 30.562 30.300 -0.431 0.000 1.025 305 R HN 0.475 nan 8.270 nan 0.000 0.469 306 Y N 1.766 122.381 120.300 0.525 0.000 2.512 306 Y HA 0.331 4.880 4.550 -0.001 0.000 0.348 306 Y C -0.017 176.128 175.900 0.408 0.000 0.990 306 Y CA -1.002 57.376 58.100 0.464 0.000 1.033 306 Y CB 1.710 40.370 38.460 0.335 0.000 1.259 306 Y HN 0.392 nan 8.280 nan 0.000 0.461 307 K N 2.483 123.147 120.400 0.441 0.000 2.219 307 K HA 0.189 4.508 4.320 -0.001 0.000 0.258 307 K C 1.267 177.990 176.600 0.204 0.000 1.008 307 K CA -0.125 56.375 56.287 0.354 0.000 0.928 307 K CB 0.753 33.341 32.500 0.148 0.000 0.983 307 K HN 0.808 nan 8.250 nan 0.000 0.484 308 I N -0.903 119.770 120.570 0.173 0.000 2.700 308 I HA -0.200 3.969 4.170 -0.001 0.000 0.261 308 I C 1.217 177.097 176.117 -0.395 0.000 1.219 308 I CA 1.312 62.603 61.300 -0.015 0.000 1.463 308 I CB -0.349 37.718 38.000 0.112 0.000 1.092 308 I HN 0.557 nan 8.210 nan 0.000 0.452 309 D N 1.165 121.339 120.400 -0.376 0.000 2.349 309 D HA 0.099 4.738 4.640 -0.001 0.000 0.224 309 D C 1.674 177.695 176.300 -0.465 0.000 1.029 309 D CA 0.791 54.362 54.000 -0.715 0.000 0.879 309 D CB 0.185 40.839 40.800 -0.244 0.000 0.906 309 D HN 0.551 nan 8.370 nan 0.000 0.528 310 G N 0.329 108.921 108.800 -0.347 0.000 2.213 310 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.226 310 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.226 310 G C 0.033 175.031 174.900 0.163 0.000 0.992 310 G CA 0.032 45.039 45.100 -0.156 0.000 0.632 310 G HN 0.533 nan 8.290 nan 0.000 0.511 311 E N 2.797 123.039 120.200 0.069 0.000 2.415 311 E HA 0.306 4.656 4.350 -0.001 0.000 0.260 311 E C -1.882 174.799 176.600 0.136 0.000 1.016 311 E CA -1.131 55.299 56.400 0.049 0.000 0.924 311 E CB 0.833 30.482 29.700 -0.085 0.000 0.961 311 E HN 0.299 nan 8.360 nan 0.000 0.459 312 P HA 0.123 nan 4.420 nan 0.000 0.282 312 P C -1.008 176.238 177.300 -0.089 0.000 1.249 312 P CA -0.128 63.062 63.100 0.149 0.000 0.806 312 P CB 0.617 32.443 31.700 0.211 0.000 0.984 313 F N 0.336 120.204 119.950 -0.138 0.000 2.411 313 F HA 0.265 4.792 4.527 -0.000 0.000 0.324 313 F C 2.105 177.840 175.800 -0.108 0.000 1.086 313 F CA -0.252 57.662 58.000 -0.143 0.000 1.028 313 F CB 0.923 39.799 39.000 -0.208 0.000 1.284 313 F HN 0.359 nan 8.300 nan 0.000 0.501 314 E N -0.099 120.174 120.200 0.122 0.000 2.152 314 E HA -0.137 4.212 4.350 -0.001 0.000 0.192 314 E C 0.327 176.963 176.600 0.060 0.000 0.983 314 E CA 0.449 56.886 56.400 0.062 0.000 0.818 314 E CB -0.016 29.708 29.700 0.039 0.000 0.758 314 E HN 0.521 nan 8.360 nan 0.000 0.467 315 E N 2.032 122.266 120.200 0.056 0.000 2.465 315 E HA -0.066 4.284 4.350 -0.001 0.000 0.260 315 E C -0.376 176.265 176.600 0.069 0.000 0.980 315 E CA -0.015 56.395 56.400 0.017 0.000 0.927 315 E CB 0.526 30.165 29.700 -0.101 0.000 0.934 315 E HN -0.198 nan 8.360 nan 0.000 0.459 316 K N 2.286 122.749 120.400 0.105 0.000 2.126 316 K HA 0.091 4.411 4.320 -0.001 0.000 0.257 316 K C -0.078 176.682 176.600 0.266 0.000 1.007 316 K CA -0.357 56.024 56.287 0.158 0.000 0.928 316 K CB 1.452 34.024 32.500 0.119 0.000 1.013 316 K HN 0.523 nan 8.250 nan 0.000 0.473 317 S N 1.216 117.090 115.700 0.291 0.000 2.549 317 S HA 0.033 4.503 4.470 -0.001 0.000 0.286 317 S C 1.406 176.056 174.600 0.083 0.000 1.314 317 S CA -0.317 58.036 58.200 0.256 0.000 1.062 317 S CB 0.108 63.495 63.200 0.312 0.000 0.865 317 S HN 0.481 nan 8.310 nan 0.000 0.498 318 L N 4.131 125.266 121.223 -0.147 0.000 2.341 318 L HA 0.136 4.476 4.340 -0.001 0.000 0.214 318 L C 0.495 177.040 176.870 -0.541 0.000 1.115 318 L CA 0.540 55.194 54.840 -0.309 0.000 0.820 318 L CB -0.163 41.657 42.059 -0.398 0.000 0.944 318 L HN 0.709 nan 8.230 nan 0.000 0.452 319 H N -0.653 118.478 119.070 0.103 0.000 2.439 319 H HA 0.195 4.751 4.556 -0.001 0.000 0.228 319 H C -1.772 173.690 175.328 0.224 0.000 1.423 319 H CA -1.460 54.718 56.048 0.218 0.000 1.386 319 H CB 0.642 30.621 29.762 0.362 0.000 1.641 319 H HN 0.034 nan 8.280 nan 0.000 0.508 320 P HA -0.113 nan 4.420 nan 0.000 0.218 320 P C 1.540 178.955 177.300 0.192 0.000 1.149 320 P CA 0.562 63.806 63.100 0.241 0.000 0.817 320 P CB 0.655 32.482 31.700 0.211 0.000 0.785 321 V N 0.694 120.724 119.914 0.193 0.000 2.427 321 V HA -0.115 4.005 4.120 -0.001 0.000 0.248 321 V C 2.913 179.104 176.094 0.162 0.000 1.051 321 V CA 2.364 64.788 62.300 0.206 0.000 1.048 321 V CB -1.833 30.137 31.823 0.245 0.000 0.666 321 V HN 0.170 nan 8.190 nan 0.000 0.456 322 G N -0.102 108.788 108.800 0.151 0.000 2.422 322 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.218 322 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.218 322 G C 1.563 176.425 174.900 -0.063 0.000 1.146 322 G CA 1.047 46.177 45.100 0.050 0.000 0.769 322 G HN 0.427 nan 8.290 nan 0.000 0.547 323 L N 0.907 122.006 121.223 -0.206 0.000 2.017 323 L HA 0.067 4.407 4.340 -0.001 0.000 0.208 323 L C 2.664 179.331 176.870 -0.339 0.000 1.073 323 L CA 1.327 55.808 54.840 -0.599 0.000 0.745 323 L CB -0.560 40.918 42.059 -0.969 0.000 0.894 323 L HN 0.269 nan 8.230 nan 0.000 0.432 324 I N -0.384 120.110 120.570 -0.127 0.000 2.163 324 I HA -0.331 3.838 4.170 -0.001 0.000 0.243 324 I C 2.593 178.591 176.117 -0.197 0.000 1.085 324 I CA 1.295 62.567 61.300 -0.046 0.000 1.347 324 I CB -0.668 37.412 38.000 0.134 0.000 1.044 324 I HN 0.380 nan 8.210 nan 0.000 0.408 325 A N 0.889 123.528 122.820 -0.303 0.000 1.877 325 A HA -0.253 4.067 4.320 -0.001 0.000 0.216 325 A C 2.458 179.722 177.584 -0.534 0.000 1.186 325 A CA 2.668 54.247 52.037 -0.764 0.000 0.620 325 A CB -1.292 17.382 19.000 -0.543 0.000 0.822 325 A HN 0.542 nan 8.150 nan 0.000 0.443 326 T N -1.918 112.466 114.554 -0.283 0.000 2.821 326 T HA -0.143 4.206 4.350 -0.001 0.000 0.267 326 T C 1.654 176.267 174.700 -0.145 0.000 1.046 326 T CA 1.452 63.452 62.100 -0.168 0.000 1.139 326 T CB -0.558 68.282 68.868 -0.047 0.000 0.871 326 T HN 0.373 nan 8.240 nan 0.000 0.454 327 N N 2.185 120.789 118.700 -0.161 0.000 2.166 327 N HA 0.106 4.846 4.740 -0.001 0.000 0.186 327 N C 2.203 177.668 175.510 -0.076 0.000 1.019 327 N CA 1.449 54.440 53.050 -0.099 0.000 0.856 327 N CB -0.765 37.643 38.487 -0.132 0.000 0.993 327 N HN 0.638 nan 8.380 nan 0.000 0.426 328 A N 0.921 123.657 122.820 -0.141 0.000 1.898 328 A HA -0.057 4.263 4.320 -0.001 0.000 0.216 328 A C 2.246 179.754 177.584 -0.127 0.000 1.181 328 A CA 1.174 53.154 52.037 -0.095 0.000 0.620 328 A CB -0.519 18.390 19.000 -0.151 0.000 0.819 328 A HN 0.279 nan 8.150 nan 0.000 0.442 329 M N -0.037 119.433 119.600 -0.217 0.000 2.213 329 M HA -0.085 4.394 4.480 -0.001 0.000 0.263 329 M C 1.916 178.148 176.300 -0.113 0.000 1.062 329 M CA 1.639 56.838 55.300 -0.169 0.000 1.105 329 M CB -0.316 32.183 32.600 -0.168 0.000 1.385 329 M HN 0.403 nan 8.290 nan 0.000 0.417 330 G N -0.943 107.807 108.800 -0.083 0.000 2.470 330 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.220 330 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.220 330 G C 1.360 176.244 174.900 -0.027 0.000 1.121 330 G CA 0.991 46.062 45.100 -0.049 0.000 0.766 330 G HN 0.537 nan 8.290 nan 0.000 0.553 331 S N 0.345 116.042 115.700 -0.005 0.000 2.440 331 S HA -0.027 4.442 4.470 -0.001 0.000 0.238 331 S C 2.116 176.717 174.600 0.001 0.000 1.010 331 S CA 0.479 58.706 58.200 0.045 0.000 0.972 331 S CB -0.171 63.106 63.200 0.127 0.000 0.774 331 S HN 0.373 nan 8.310 nan 0.000 0.501 332 L N 0.508 121.698 121.223 -0.054 0.000 2.353 332 L HA -0.071 4.269 4.340 -0.001 0.000 0.220 332 L C 2.277 179.119 176.870 -0.047 0.000 1.133 332 L CA 0.926 55.721 54.840 -0.074 0.000 0.798 332 L CB -0.404 41.593 42.059 -0.103 0.000 0.922 332 L HN 0.328 nan 8.230 nan 0.000 0.445 333 A N -2.208 120.592 122.820 -0.034 0.000 2.308 333 A HA 0.138 4.457 4.320 -0.001 0.000 0.217 333 A C 1.242 178.825 177.584 -0.002 0.000 1.216 333 A CA 0.393 52.420 52.037 -0.016 0.000 0.864 333 A CB 0.245 19.233 19.000 -0.020 0.000 0.902 333 A HN 0.177 nan 8.150 nan 0.000 0.499 334 S N -0.231 115.476 115.700 0.012 0.000 2.680 334 S HA 0.206 4.675 4.470 -0.001 0.000 0.153 334 S C 0.793 175.434 174.600 0.069 0.000 1.224 334 S CA 0.232 58.449 58.200 0.028 0.000 1.197 334 S CB -0.218 62.995 63.200 0.021 0.000 1.634 334 S HN 0.806 nan 8.310 nan 0.000 0.422 335 V N -0.403 119.549 119.914 0.063 0.000 2.568 335 V HA 0.020 4.139 4.120 -0.001 0.000 0.253 335 V C 1.079 177.291 176.094 0.197 0.000 1.072 335 V CA 1.806 64.177 62.300 0.119 0.000 1.084 335 V CB -0.331 31.503 31.823 0.018 0.000 0.676 335 V HN 0.601 nan 8.190 nan 0.000 0.469 336 D N 1.190 121.653 120.400 0.104 0.000 2.368 336 D HA 0.249 4.889 4.640 -0.001 0.000 0.218 336 D C 1.172 177.486 176.300 0.023 0.000 1.112 336 D CA 0.692 54.736 54.000 0.073 0.000 0.834 336 D CB 0.580 41.403 40.800 0.039 0.000 0.953 336 D HN 0.613 nan 8.370 nan 0.000 0.505 337 G N 2.433 111.254 108.800 0.034 0.000 2.554 337 G HA2 0.100 4.060 3.960 -0.001 0.000 0.238 337 G HA3 0.100 4.060 3.960 -0.001 0.000 0.238 337 G C -0.954 173.882 174.900 -0.107 0.000 1.259 337 G CA -0.748 44.343 45.100 -0.015 0.000 0.843 337 G HN -0.047 nan 8.290 nan 0.000 0.582 338 P HA -0.131 nan 4.420 nan 0.000 0.219 338 P C 0.188 177.111 177.300 -0.629 0.000 1.146 338 P CA 1.448 64.233 63.100 -0.524 0.000 0.808 338 P CB 0.099 31.330 31.700 -0.782 0.000 0.779 339 Y N -1.648 118.648 120.300 -0.006 0.000 2.481 339 Y HA 0.503 5.052 4.550 -0.001 0.000 0.247 339 Y C 2.475 178.382 175.900 0.011 0.000 1.151 339 Y CA -0.090 58.011 58.100 0.002 0.000 1.238 339 Y CB -0.882 37.593 38.460 0.024 0.000 1.179 339 Y HN -0.097 nan 8.280 nan 0.000 0.524 340 A N 0.999 123.878 122.820 0.098 0.000 1.873 340 A HA -0.291 4.029 4.320 -0.001 0.000 0.218 340 A C 2.210 179.842 177.584 0.081 0.000 1.193 340 A CA 2.366 54.493 52.037 0.150 0.000 0.629 340 A CB -0.405 18.733 19.000 0.229 0.000 0.826 340 A HN 0.295 nan 8.150 nan 0.000 0.447 341 K N 0.052 120.283 120.400 -0.282 0.000 2.057 341 K HA 0.014 4.333 4.320 -0.001 0.000 0.207 341 K C 2.005 178.535 176.600 -0.116 0.000 1.049 341 K CA 1.764 57.692 56.287 -0.599 0.000 0.931 341 K CB -0.652 31.401 32.500 -0.746 0.000 0.714 341 K HN 0.331 nan 8.250 nan 0.000 0.440 342 A N 1.059 123.869 122.820 -0.017 0.000 1.908 342 A HA -0.197 4.122 4.320 -0.001 0.000 0.218 342 A C 2.032 179.709 177.584 0.154 0.000 1.181 342 A CA 1.891 53.979 52.037 0.085 0.000 0.627 342 A CB -0.721 18.356 19.000 0.127 0.000 0.818 342 A HN 0.470 nan 8.150 nan 0.000 0.445 343 N N -0.045 118.757 118.700 0.171 0.000 2.142 343 N HA -0.113 4.627 4.740 -0.001 0.000 0.186 343 N C 1.764 177.430 175.510 0.260 0.000 1.023 343 N CA 1.638 54.801 53.050 0.188 0.000 0.852 343 N CB -0.215 38.363 38.487 0.152 0.000 0.998 343 N HN 0.282 nan 8.380 nan 0.000 0.424 344 V N 2.043 122.144 119.914 0.311 0.000 2.407 344 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 344 V C 1.667 178.072 176.094 0.520 0.000 1.055 344 V CA 1.578 64.151 62.300 0.455 0.000 1.049 344 V CB -0.430 31.740 31.823 0.578 0.000 0.662 344 V HN 0.182 nan 8.190 nan 0.000 0.455 345 D N -0.154 120.490 120.400 0.407 0.000 2.117 345 D HA -0.130 4.509 4.640 -0.001 0.000 0.198 345 D C 1.981 178.497 176.300 0.360 0.000 0.982 345 D CA 1.027 55.270 54.000 0.404 0.000 0.828 345 D CB -0.249 40.706 40.800 0.260 0.000 0.967 345 D HN 0.350 nan 8.370 nan 0.000 0.464 346 L N 0.295 121.696 121.223 0.296 0.000 2.046 346 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 346 L C 2.060 179.111 176.870 0.302 0.000 1.077 346 L CA 1.412 56.404 54.840 0.254 0.000 0.747 346 L CB -0.752 41.436 42.059 0.214 0.000 0.896 346 L HN -0.077 nan 8.230 nan 0.000 0.432 347 F N -0.825 119.224 119.950 0.166 0.000 2.102 347 F HA -0.257 4.270 4.527 -0.001 0.000 0.298 347 F C 2.303 178.168 175.800 0.109 0.000 1.105 347 F CA 1.725 59.779 58.000 0.091 0.000 1.239 347 F CB -0.957 38.090 39.000 0.078 0.000 0.991 347 F HN 0.355 nan 8.300 nan 0.000 0.474 348 W N 1.874 123.110 121.300 -0.107 0.000 2.342 348 W HA -0.233 4.426 4.660 -0.001 0.000 0.297 348 W C 1.294 177.717 176.519 -0.160 0.000 1.213 348 W CA 2.042 59.201 57.345 -0.311 0.000 1.251 348 W CB -0.825 28.453 29.460 -0.304 0.000 1.136 348 W HN 0.166 nan 8.180 nan 0.000 0.526 349 N N -0.650 118.169 118.700 0.198 0.000 2.461 349 N HA -0.030 4.709 4.740 -0.001 0.000 0.188 349 N C -0.367 175.182 175.510 0.065 0.000 1.134 349 N CA 0.233 53.371 53.050 0.147 0.000 0.878 349 N CB 0.135 38.740 38.487 0.197 0.000 0.972 349 N HN -0.207 nan 8.380 nan 0.000 0.456 350 T N 2.128 116.703 114.554 0.035 0.000 2.758 350 T HA 0.318 4.668 4.350 -0.001 0.000 0.285 350 T C -2.439 172.334 174.700 0.122 0.000 0.981 350 T CA -1.385 60.776 62.100 0.101 0.000 0.965 350 T CB 1.947 70.937 68.868 0.202 0.000 0.927 350 T HN -0.107 nan 8.240 nan 0.000 0.448 351 P HA 0.250 nan 4.420 nan 0.000 0.276 351 P C -0.133 177.149 177.300 -0.031 0.000 1.244 351 P CA -0.792 62.311 63.100 0.006 0.000 0.801 351 P CB 0.359 32.039 31.700 -0.032 0.000 1.006 352 V N -0.162 119.546 119.914 -0.342 0.000 2.872 352 V HA 0.169 4.289 4.120 -0.001 0.000 0.307 352 V C 0.606 176.559 176.094 -0.234 0.000 1.072 352 V CA -0.326 61.599 62.300 -0.625 0.000 1.148 352 V CB -0.121 31.308 31.823 -0.656 0.000 0.954 352 V HN 0.401 nan 8.190 nan 0.000 0.490 353 R N 2.043 122.453 120.500 -0.150 0.000 2.539 353 R HA 0.525 4.865 4.340 -0.001 0.000 0.275 353 R C 0.401 176.679 176.300 -0.037 0.000 1.077 353 R CA 0.339 56.419 56.100 -0.033 0.000 1.097 353 R CB 1.061 31.391 30.300 0.050 0.000 1.018 353 R HN 1.149 nan 8.270 nan 0.000 0.483 354 T N -0.544 114.006 114.554 -0.006 0.000 2.905 354 T HA 0.801 5.151 4.350 -0.001 0.000 0.283 354 T C 0.278 174.996 174.700 0.030 0.000 1.031 354 T CA -0.127 61.972 62.100 -0.001 0.000 1.002 354 T CB 1.772 70.634 68.868 -0.010 0.000 1.200 354 T HN 0.869 nan 8.240 nan 0.000 0.560 355 G N 1.168 109.987 108.800 0.032 0.000 2.712 355 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.683 355 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.683 355 G C 0.347 175.287 174.900 0.068 0.000 1.320 355 G CA -0.001 45.127 45.100 0.046 0.000 0.847 355 G HN 1.261 nan 8.290 nan 0.000 0.553 356 N N -0.215 118.526 118.700 0.068 0.000 2.512 356 N HA -0.054 4.686 4.740 -0.001 0.000 0.183 356 N C 1.590 177.179 175.510 0.131 0.000 1.073 356 N CA 1.181 54.281 53.050 0.083 0.000 0.911 356 N CB 0.113 38.636 38.487 0.060 0.000 0.964 356 N HN 0.576 nan 8.380 nan 0.000 0.447 357 R N 0.575 121.166 120.500 0.152 0.000 2.468 357 R HA 0.223 4.562 4.340 -0.001 0.000 0.280 357 R C 2.013 178.511 176.300 0.330 0.000 0.963 357 R CA -0.169 56.081 56.100 0.251 0.000 1.083 357 R CB 0.165 30.555 30.300 0.150 0.000 1.200 357 R HN 0.352 nan 8.270 nan 0.000 0.541 358 R N -0.929 119.707 120.500 0.226 0.000 2.115 358 R HA -0.189 4.151 4.340 -0.001 0.000 0.230 358 R C 1.544 177.955 176.300 0.186 0.000 1.111 358 R CA 1.443 57.651 56.100 0.180 0.000 0.976 358 R CB -0.810 29.545 30.300 0.091 0.000 0.870 358 R HN 0.264 nan 8.270 nan 0.000 0.445 359 Y N 1.198 121.562 120.300 0.107 0.000 2.002 359 Y HA -0.401 4.148 4.550 -0.001 0.000 0.268 359 Y C 2.201 178.158 175.900 0.095 0.000 1.177 359 Y CA 2.018 60.168 58.100 0.082 0.000 1.111 359 Y CB -0.931 37.594 38.460 0.108 0.000 0.952 359 Y HN 0.120 nan 8.280 nan 0.000 0.491 360 Y N 1.416 121.510 120.300 -0.343 0.000 2.145 360 Y HA -0.198 4.352 4.550 -0.001 0.000 0.286 360 Y C 2.044 177.764 175.900 -0.300 0.000 1.145 360 Y CA 2.144 59.912 58.100 -0.554 0.000 1.148 360 Y CB -0.824 37.200 38.460 -0.727 0.000 0.981 360 Y HN 0.392 nan 8.280 nan 0.000 0.507 361 D N -0.500 119.856 120.400 -0.074 0.000 2.104 361 D HA -0.206 4.434 4.640 -0.001 0.000 0.194 361 D C 1.715 178.004 176.300 -0.020 0.000 0.994 361 D CA 1.631 55.638 54.000 0.012 0.000 0.830 361 D CB -0.238 40.676 40.800 0.189 0.000 0.959 361 D HN 0.291 nan 8.370 nan 0.000 0.452 362 N N -0.228 118.437 118.700 -0.058 0.000 2.244 362 N HA -0.088 4.651 4.740 -0.001 0.000 0.183 362 N C 1.532 176.958 175.510 -0.141 0.000 1.016 362 N CA 0.468 53.467 53.050 -0.085 0.000 0.866 362 N CB -0.504 37.900 38.487 -0.138 0.000 0.980 362 N HN 0.285 nan 8.380 nan 0.000 0.430 363 C N 0.199 119.317 119.300 -0.303 0.000 2.453 363 C HA 0.015 4.475 4.460 -0.001 0.000 0.277 363 C C 2.525 177.256 174.990 -0.431 0.000 1.262 363 C CA 0.160 58.911 59.018 -0.446 0.000 1.718 363 C CB -1.030 26.412 27.740 -0.498 0.000 2.031 363 C HN 0.324 nan 8.230 nan 0.000 0.480 364 L N -0.413 120.619 121.223 -0.319 0.000 2.131 364 L HA -0.117 4.223 4.340 -0.001 0.000 0.210 364 L C 2.113 178.988 176.870 0.008 0.000 1.092 364 L CA 1.618 56.370 54.840 -0.147 0.000 0.759 364 L CB -1.388 40.517 42.059 -0.257 0.000 0.903 364 L HN 0.441 nan 8.230 nan 0.000 0.435 365 Y N -0.634 119.630 120.300 -0.060 0.000 2.114 365 Y HA -0.313 4.237 4.550 -0.001 0.000 0.284 365 Y C 2.504 178.530 175.900 0.210 0.000 1.143 365 Y CA 1.538 59.728 58.100 0.149 0.000 1.135 365 Y CB -0.012 38.539 38.460 0.150 0.000 0.980 365 Y HN 0.149 nan 8.280 nan 0.000 0.499 366 L N -0.677 120.742 121.223 0.326 0.000 2.093 366 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 366 L C 1.928 178.929 176.870 0.218 0.000 1.085 366 L CA 1.637 56.621 54.840 0.240 0.000 0.755 366 L CB -1.113 40.991 42.059 0.075 0.000 0.904 366 L HN 0.187 nan 8.230 nan 0.000 0.435 367 F N 0.160 120.192 119.950 0.137 0.000 2.126 367 F HA -0.158 4.368 4.527 -0.001 0.000 0.299 367 F C 2.573 178.502 175.800 0.215 0.000 1.096 367 F CA 1.098 59.199 58.000 0.168 0.000 1.255 367 F CB -1.484 37.593 39.000 0.129 0.000 0.997 367 F HN 0.210 nan 8.300 nan 0.000 0.479 368 A N -0.841 122.149 122.820 0.283 0.000 1.930 368 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 368 A C 2.184 179.959 177.584 0.320 0.000 1.175 368 A CA 1.707 53.798 52.037 0.090 0.000 0.627 368 A CB -0.741 17.997 19.000 -0.436 0.000 0.815 368 A HN 0.299 nan 8.150 nan 0.000 0.443 369 M N -0.221 119.676 119.600 0.496 0.000 2.117 369 M HA -0.017 4.462 4.480 -0.001 0.000 0.262 369 M C 1.869 178.440 176.300 0.453 0.000 1.065 369 M CA 1.450 57.094 55.300 0.574 0.000 1.114 369 M CB -0.618 32.246 32.600 0.439 0.000 1.361 369 M HN 0.390 nan 8.290 nan 0.000 0.408 370 L N -1.081 120.360 121.223 0.364 0.000 2.027 370 L HA -0.134 4.205 4.340 -0.001 0.000 0.206 370 L C 2.502 179.578 176.870 0.342 0.000 1.074 370 L CA 1.191 56.216 54.840 0.308 0.000 0.745 370 L CB -1.121 41.073 42.059 0.225 0.000 0.898 370 L HN 0.363 nan 8.230 nan 0.000 0.433 371 A N 0.093 123.149 122.820 0.395 0.000 1.877 371 A HA -0.146 4.173 4.320 -0.001 0.000 0.216 371 A C 2.195 179.842 177.584 0.105 0.000 1.186 371 A CA 1.369 53.571 52.037 0.275 0.000 0.620 371 A CB -0.739 18.360 19.000 0.165 0.000 0.822 371 A HN 0.368 nan 8.150 nan 0.000 0.443 372 L N 0.553 121.781 121.223 0.009 0.000 2.362 372 L HA -0.093 4.247 4.340 -0.001 0.000 0.219 372 L C 2.278 179.038 176.870 -0.184 0.000 1.134 372 L CA 1.241 55.897 54.840 -0.306 0.000 0.807 372 L CB -0.168 41.391 42.059 -0.834 0.000 0.927 372 L HN 0.578 nan 8.230 nan 0.000 0.447 373 S N -1.451 114.367 115.700 0.197 0.000 2.540 373 S HA 0.242 4.712 4.470 -0.001 0.000 0.218 373 S C 1.373 176.104 174.600 0.219 0.000 0.977 373 S CA 0.225 58.638 58.200 0.354 0.000 0.918 373 S CB 0.640 64.112 63.200 0.454 0.000 0.806 373 S HN 0.441 nan 8.310 nan 0.000 0.496 374 G N 2.016 110.923 108.800 0.179 0.000 2.160 374 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.244 374 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.244 374 G C 0.329 175.300 174.900 0.118 0.000 1.022 374 G CA 0.225 45.437 45.100 0.187 0.000 0.741 374 G HN 0.537 nan 8.290 nan 0.000 0.508 375 N N -0.594 118.189 118.700 0.138 0.000 2.204 375 N HA 0.178 4.917 4.740 -0.001 0.000 0.219 375 N C -0.165 175.423 175.510 0.130 0.000 1.151 375 N CA -0.206 52.894 53.050 0.084 0.000 0.867 375 N CB 0.361 38.914 38.487 0.112 0.000 1.043 375 N HN 0.481 nan 8.380 nan 0.000 0.516 376 F N 2.322 122.297 119.950 0.043 0.000 2.300 376 F HA 0.301 4.828 4.527 -0.001 0.000 0.364 376 F C 0.035 175.898 175.800 0.104 0.000 1.090 376 F CA -0.759 57.342 58.000 0.168 0.000 1.200 376 F CB 0.261 39.386 39.000 0.209 0.000 1.493 376 F HN -0.353 nan 8.300 nan 0.000 0.518 377 K N 4.843 125.270 120.400 0.046 0.000 2.211 377 K HA 0.569 4.889 4.320 -0.001 0.000 0.237 377 K C -0.720 175.366 176.600 -0.858 0.000 1.002 377 K CA -1.030 54.803 56.287 -0.757 0.000 0.885 377 K CB 2.413 33.991 32.500 -1.537 0.000 1.136 377 K HN 0.440 nan 8.250 nan 0.000 0.448 378 I N 1.385 121.265 120.570 -1.149 0.000 2.331 378 I HA 0.173 4.343 4.170 -0.001 0.000 0.292 378 I C -0.919 174.351 176.117 -1.412 0.000 0.998 378 I CA -0.466 60.031 61.300 -1.338 0.000 1.267 378 I CB 0.591 37.853 38.000 -1.231 0.000 1.386 378 I HN 0.359 nan 8.210 nan 0.000 0.476 379 W N 6.698 127.280 121.300 -1.195 0.000 2.283 379 W HA 0.449 5.109 4.660 -0.001 0.000 0.317 379 W C -0.409 175.939 176.519 -0.286 0.000 1.042 379 W CA -0.430 56.532 57.345 -0.639 0.000 1.348 379 W CB 0.489 29.524 29.460 -0.708 0.000 1.216 379 W HN 0.208 nan 8.180 nan 0.000 0.404 380 F N 4.108 124.059 119.950 0.002 0.000 2.370 380 F HA 0.413 4.940 4.527 -0.001 0.000 0.324 380 F C -1.154 174.400 175.800 -0.411 0.000 1.116 380 F CA -2.082 55.851 58.000 -0.112 0.000 1.123 380 F CB -0.148 38.800 39.000 -0.087 0.000 1.238 380 F HN 0.078 nan 8.300 nan 0.000 0.536 381 P HA 0.000 nan 4.420 nan 0.000 0.216 381 P CA 0.000 62.745 63.100 -0.592 0.000 0.800 381 P CB 0.000 31.362 31.700 -0.563 0.000 0.726