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 3a15_1_A DATA FIRST_RESID 1 DATA SEQUENCE MESAIGEHLQ CPRTLTRRVP DTYTPPFPMW VGRADDALQQ VVMGYLGVQF DATA SEQUENCE RDEDQRPAAL QAMRDIVAGF DLPDGPAHHD LTHHIDNQGY ENLIVVGYWK DATA SEQUENCE DVSSQHRWST STPIASWWES EDRLSDGLGF FREIVAPRAE QFETLYAFQE DATA SEQUENCE DLPGVGAVMD GISGEINEHG YWGSMRERFP ISQTDWMQAS GELRVIAGDP DATA SEQUENCE AVGGRVVVRG HDNIALIRSG QDWADAEADE RSLYLDEILP TLQSGMDFLR DATA SEQUENCE DNGPAVGCYS NRFVRNIDID GNFLDLSYNI GHWASLDQLE RWSESHPTHL DATA SEQUENCE RIFTTFFRVA AGLSKLRLYH EVSVFDAADQ LYEYINCHPG TGMLRDAVTI DATA SEQUENCE AEH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.582 32.600 -0.030 0.000 1.302 2 E N 1.064 121.262 120.200 -0.002 0.000 2.398 2 E HA 0.257 4.608 4.350 0.001 0.000 0.263 2 E C -0.551 176.050 176.600 0.003 0.000 1.046 2 E CA 0.008 56.411 56.400 0.004 0.000 0.908 2 E CB 1.303 31.012 29.700 0.015 0.000 0.963 2 E HN 0.411 nan 8.360 nan 0.000 0.431 3 S N 0.967 116.668 115.700 0.002 0.000 2.585 3 S HA 0.340 4.811 4.470 0.001 0.000 0.277 3 S C 0.891 175.484 174.600 -0.012 0.000 1.241 3 S CA -0.083 58.116 58.200 -0.001 0.000 1.041 3 S CB 1.388 64.583 63.200 -0.009 0.000 0.987 3 S HN 0.580 nan 8.310 nan 0.000 0.512 4 A N 4.604 127.413 122.820 -0.018 0.000 2.024 4 A HA 0.110 4.431 4.320 0.001 0.000 0.220 4 A C 0.821 178.365 177.584 -0.067 0.000 1.164 4 A CA 0.929 52.942 52.037 -0.041 0.000 0.643 4 A CB -0.689 18.279 19.000 -0.052 0.000 0.806 4 A HN 0.812 nan 8.150 nan 0.000 0.451 5 I N 0.846 121.376 120.570 -0.066 0.000 2.352 5 I HA 0.278 4.449 4.170 0.001 0.000 0.290 5 I C 1.160 177.218 176.117 -0.099 0.000 1.036 5 I CA -0.481 60.759 61.300 -0.101 0.000 1.336 5 I CB 0.993 38.939 38.000 -0.090 0.000 1.407 5 I HN 0.222 nan 8.210 nan 0.000 0.497 6 G N 4.275 112.993 108.800 -0.138 0.000 2.391 6 G HA2 -0.066 3.895 3.960 0.001 0.000 0.234 6 G HA3 -0.066 3.895 3.960 0.001 0.000 0.234 6 G C 0.831 175.659 174.900 -0.120 0.000 1.284 6 G CA -0.233 44.803 45.100 -0.107 0.000 0.873 6 G HN 0.887 nan 8.290 nan 0.000 0.549 7 E N 0.844 121.039 120.200 -0.009 0.000 2.086 7 E HA -0.311 4.040 4.350 0.001 0.000 0.200 7 E C 1.980 178.583 176.600 0.006 0.000 1.012 7 E CA 1.759 58.165 56.400 0.009 0.000 0.812 7 E CB -0.155 29.575 29.700 0.049 0.000 0.743 7 E HN 0.833 nan 8.360 nan 0.000 0.453 8 H N -0.316 118.747 119.070 -0.011 0.000 2.524 8 H HA -0.042 4.515 4.556 0.001 0.000 0.282 8 H C 1.745 177.067 175.328 -0.011 0.000 1.016 8 H CA 0.752 56.795 56.048 -0.008 0.000 1.270 8 H CB -0.168 29.592 29.762 -0.004 0.000 1.394 8 H HN 0.274 nan 8.280 nan 0.000 0.568 9 L N 0.599 121.534 121.223 -0.480 0.000 2.585 9 L HA 0.139 4.479 4.340 0.001 0.000 0.226 9 L C 0.564 177.332 176.870 -0.169 0.000 1.113 9 L CA -0.066 54.564 54.840 -0.351 0.000 0.876 9 L CB 0.175 41.966 42.059 -0.447 0.000 1.072 9 L HN 0.094 nan 8.230 nan 0.000 0.468 10 Q N 0.639 120.365 119.800 -0.123 0.000 2.332 10 Q HA 0.259 4.600 4.340 0.001 0.000 0.263 10 Q C -0.400 175.570 176.000 -0.051 0.000 0.979 10 Q CA -0.054 55.705 55.803 -0.073 0.000 0.885 10 Q CB 1.379 30.086 28.738 -0.051 0.000 1.218 10 Q HN 0.418 nan 8.270 nan 0.000 0.405 11 C N 0.291 119.564 119.300 -0.046 0.000 3.323 11 C HA 0.706 5.167 4.460 0.001 0.000 0.324 11 C C -2.778 172.191 174.990 -0.034 0.000 1.428 11 C CA -2.404 56.593 59.018 -0.035 0.000 1.368 11 C CB 0.420 28.139 27.740 -0.036 0.000 1.731 11 C HN 0.586 nan 8.230 nan 0.000 0.455 12 P HA 0.270 nan 4.420 nan 0.000 0.263 12 P C -0.436 176.840 177.300 -0.041 0.000 1.195 12 P CA 0.549 63.632 63.100 -0.029 0.000 0.762 12 P CB 0.256 31.942 31.700 -0.022 0.000 0.799 13 R N 1.536 122.009 120.500 -0.045 0.000 2.357 13 R HA 0.265 4.605 4.340 0.001 0.000 0.296 13 R C 1.213 177.474 176.300 -0.066 0.000 1.052 13 R CA 0.021 56.084 56.100 -0.062 0.000 0.988 13 R CB 0.658 30.922 30.300 -0.059 0.000 1.025 13 R HN 0.518 nan 8.270 nan 0.000 0.469 14 T N -0.656 113.843 114.554 -0.092 0.000 2.990 14 T HA 0.248 4.599 4.350 0.001 0.000 0.250 14 T C 0.635 175.255 174.700 -0.133 0.000 1.041 14 T CA -0.065 61.978 62.100 -0.094 0.000 1.010 14 T CB 0.320 69.132 68.868 -0.093 0.000 1.003 14 T HN 0.236 nan 8.240 nan 0.000 0.499 15 L N 2.683 123.795 121.223 -0.186 0.000 2.346 15 L HA 0.628 4.969 4.340 0.001 0.000 0.276 15 L C 0.177 176.960 176.870 -0.144 0.000 1.006 15 L CA -1.053 53.646 54.840 -0.235 0.000 0.817 15 L CB 2.225 43.999 42.059 -0.474 0.000 1.272 15 L HN 0.191 nan 8.230 nan 0.000 0.421 16 T N -0.906 113.592 114.554 -0.092 0.000 2.936 16 T HA 0.572 4.923 4.350 0.001 0.000 0.282 16 T C 0.213 174.893 174.700 -0.034 0.000 1.003 16 T CA -0.964 61.105 62.100 -0.052 0.000 1.005 16 T CB 1.527 70.377 68.868 -0.030 0.000 1.097 16 T HN 0.452 nan 8.240 nan 0.000 0.532 17 R N -0.080 120.406 120.500 -0.025 0.000 2.652 17 R HA 0.345 4.685 4.340 0.001 0.000 0.271 17 R C 1.739 178.024 176.300 -0.025 0.000 1.129 17 R CA -0.617 55.477 56.100 -0.010 0.000 1.200 17 R CB 0.389 30.676 30.300 -0.021 0.000 1.146 17 R HN 0.840 nan 8.270 nan 0.000 0.581 18 R N -0.639 119.839 120.500 -0.036 0.000 2.334 18 R HA 0.108 4.448 4.340 0.001 0.000 0.216 18 R C 0.119 176.289 176.300 -0.217 0.000 0.905 18 R CA -0.007 56.046 56.100 -0.077 0.000 1.064 18 R CB 0.106 30.400 30.300 -0.010 0.000 1.046 18 R HN 0.322 nan 8.270 nan 0.000 0.508 19 V N -1.605 118.117 119.914 -0.320 0.000 2.864 19 V HA 0.652 4.773 4.120 0.001 0.000 0.314 19 V C -2.565 173.420 176.094 -0.182 0.000 1.073 19 V CA -2.924 59.149 62.300 -0.380 0.000 0.956 19 V CB 1.868 33.200 31.823 -0.818 0.000 1.023 19 V HN -0.037 nan 8.190 nan 0.000 0.435 20 P HA 0.298 nan 4.420 nan 0.000 0.274 20 P C -0.229 177.062 177.300 -0.014 0.000 1.256 20 P CA -0.071 63.001 63.100 -0.047 0.000 0.795 20 P CB 0.792 32.474 31.700 -0.031 0.000 1.038 21 D N -0.501 119.895 120.400 -0.006 0.000 2.350 21 D HA -0.092 4.548 4.640 0.001 0.000 0.216 21 D C 1.634 177.944 176.300 0.018 0.000 0.968 21 D CA 1.408 55.414 54.000 0.009 0.000 0.894 21 D CB -0.543 40.257 40.800 -0.001 0.000 0.909 21 D HN 0.514 nan 8.370 nan 0.000 0.520 22 T N -2.635 111.926 114.554 0.012 0.000 3.113 22 T HA -0.086 4.264 4.350 0.001 0.000 0.256 22 T C 0.915 175.611 174.700 -0.007 0.000 1.131 22 T CA -0.489 61.608 62.100 -0.005 0.000 1.074 22 T CB -0.603 68.254 68.868 -0.017 0.000 0.944 22 T HN 0.065 nan 8.240 nan 0.000 0.516 23 Y N 3.098 123.338 120.300 -0.100 0.000 2.811 23 Y HA 0.268 4.819 4.550 0.001 0.000 0.334 23 Y C -0.306 175.530 175.900 -0.106 0.000 1.247 23 Y CA 0.308 58.332 58.100 -0.127 0.000 1.526 23 Y CB 0.182 38.531 38.460 -0.185 0.000 1.284 23 Y HN 0.047 nan 8.280 nan 0.000 0.586 24 T N 9.175 123.150 114.554 -0.964 0.000 2.840 24 T HA 0.324 4.675 4.350 0.001 0.000 0.287 24 T C -2.691 171.322 174.700 -1.145 0.000 0.991 24 T CA -1.313 60.307 62.100 -0.799 0.000 0.964 24 T CB 1.417 70.045 68.868 -0.400 0.000 0.954 24 T HN 0.459 nan 8.240 nan 0.000 0.438 25 P HA 0.268 nan 4.420 nan 0.000 0.274 25 P C -2.017 175.011 177.300 -0.453 0.000 1.231 25 P CA -1.339 61.332 63.100 -0.714 0.000 0.790 25 P CB 0.533 31.772 31.700 -0.768 0.000 0.951 26 P HA 0.111 nan 4.420 nan 0.000 0.245 26 P C -0.296 177.076 177.300 0.119 0.000 1.206 26 P CA 0.615 63.669 63.100 -0.076 0.000 0.781 26 P CB -0.012 31.720 31.700 0.053 0.000 0.994 27 F N -1.811 118.168 119.950 0.048 0.000 2.654 27 F HA 0.751 5.279 4.527 0.002 0.000 0.308 27 F C -3.258 172.602 175.800 0.100 0.000 1.108 27 F CA -3.267 54.795 58.000 0.103 0.000 0.957 27 F CB 0.299 39.414 39.000 0.191 0.000 1.309 27 F HN -0.400 nan 8.300 nan 0.000 0.446 28 P HA 0.387 nan 4.420 nan 0.000 0.279 28 P C -1.060 175.828 177.300 -0.687 0.000 1.239 28 P CA -0.124 62.758 63.100 -0.362 0.000 0.789 28 P CB 1.507 32.960 31.700 -0.411 0.000 0.933 29 M N 1.660 120.592 119.600 -1.114 0.000 2.618 29 M HA 0.486 4.966 4.480 0.001 0.000 0.281 29 M C -0.857 174.843 176.300 -1.001 0.000 1.267 29 M CA -0.334 54.365 55.300 -1.001 0.000 0.845 29 M CB 2.384 34.348 32.600 -1.060 0.000 1.732 29 M HN 0.457 nan 8.290 nan 0.000 0.461 30 W N 0.892 122.100 121.300 -0.152 0.000 2.975 30 W HA 0.782 5.443 4.660 0.001 0.000 0.342 30 W C -0.729 175.778 176.519 -0.020 0.000 1.168 30 W CA -0.776 56.527 57.345 -0.070 0.000 1.141 30 W CB 1.578 31.006 29.460 -0.052 0.000 1.445 30 W HN 0.554 nan 8.180 nan 0.000 0.560 31 V N -0.994 119.070 119.914 0.251 0.000 3.130 31 V HA 0.926 5.047 4.120 0.001 0.000 0.310 31 V C -0.065 176.174 176.094 0.241 0.000 1.158 31 V CA -0.945 61.486 62.300 0.218 0.000 1.029 31 V CB 1.067 32.919 31.823 0.048 0.000 1.057 31 V HN 0.631 nan 8.190 nan 0.000 0.436 32 G N 1.790 110.776 108.800 0.310 0.000 2.442 32 G HA2 0.534 4.495 3.960 0.001 0.000 0.249 32 G HA3 0.534 4.495 3.960 0.001 0.000 0.249 32 G C -0.286 174.670 174.900 0.093 0.000 1.263 32 G CA -0.529 44.675 45.100 0.173 0.000 0.846 32 G HN 0.712 nan 8.290 nan 0.000 0.555 33 R N 0.217 120.750 120.500 0.054 0.000 2.637 33 R HA 0.756 5.097 4.340 0.001 0.000 0.291 33 R C -0.433 175.902 176.300 0.057 0.000 0.963 33 R CA -0.624 55.505 56.100 0.048 0.000 0.901 33 R CB 1.915 32.236 30.300 0.035 0.000 1.160 33 R HN 0.733 nan 8.270 nan 0.000 0.457 34 A N 1.750 124.622 122.820 0.085 0.000 2.574 34 A HA 0.451 4.772 4.320 0.001 0.000 0.297 34 A C -0.940 176.713 177.584 0.114 0.000 1.062 34 A CA -0.872 51.218 52.037 0.088 0.000 0.686 34 A CB 1.427 20.498 19.000 0.118 0.000 1.285 34 A HN 0.713 nan 8.150 nan 0.000 0.403 35 D N 0.185 120.585 120.400 -0.001 0.000 2.469 35 D HA 0.245 4.886 4.640 0.001 0.000 0.278 35 D C 0.606 176.635 176.300 -0.452 0.000 1.231 35 D CA 0.330 54.218 54.000 -0.187 0.000 1.075 35 D CB 0.145 40.859 40.800 -0.144 0.000 1.121 35 D HN 0.446 nan 8.370 nan 0.000 0.571 36 D N -1.280 118.684 120.400 -0.727 0.000 2.378 36 D HA -0.070 4.571 4.640 0.001 0.000 0.222 36 D C 1.658 177.854 176.300 -0.174 0.000 0.980 36 D CA 1.032 54.676 54.000 -0.594 0.000 0.907 36 D CB -0.623 39.925 40.800 -0.419 0.000 0.899 36 D HN 0.407 nan 8.370 nan 0.000 0.527 37 A N 0.031 122.781 122.820 -0.116 0.000 2.015 37 A HA 0.031 4.352 4.320 0.001 0.000 0.219 37 A C 1.262 178.858 177.584 0.020 0.000 1.163 37 A CA 0.248 52.267 52.037 -0.031 0.000 0.646 37 A CB -0.512 18.474 19.000 -0.024 0.000 0.806 37 A HN 0.316 nan 8.150 nan 0.000 0.448 38 L N 0.607 121.854 121.223 0.041 0.000 2.312 38 L HA 0.248 4.589 4.340 0.001 0.000 0.287 38 L C 0.802 177.763 176.870 0.152 0.000 1.091 38 L CA 0.223 55.130 54.840 0.111 0.000 0.846 38 L CB 0.649 42.795 42.059 0.146 0.000 1.219 38 L HN 0.385 nan 8.230 nan 0.000 0.439 39 Q N 2.532 122.416 119.800 0.139 0.000 2.390 39 Q HA 0.199 4.540 4.340 0.001 0.000 0.216 39 Q C -0.055 176.050 176.000 0.174 0.000 0.916 39 Q CA 0.308 56.197 55.803 0.144 0.000 0.911 39 Q CB 0.737 29.536 28.738 0.102 0.000 1.035 39 Q HN 0.690 nan 8.270 nan 0.000 0.541 40 Q N 0.710 120.616 119.800 0.177 0.000 2.313 40 Q HA 0.360 4.701 4.340 0.001 0.000 0.260 40 Q C -1.512 174.595 176.000 0.180 0.000 0.972 40 Q CA -0.549 55.371 55.803 0.195 0.000 0.886 40 Q CB 2.136 30.961 28.738 0.146 0.000 1.373 40 Q HN 0.095 nan 8.270 nan 0.000 0.416 41 V N 0.296 120.328 119.914 0.197 0.000 3.096 41 V HA 0.872 4.992 4.120 0.001 0.000 0.319 41 V C -0.573 175.601 176.094 0.133 0.000 1.082 41 V CA -0.538 61.853 62.300 0.151 0.000 1.022 41 V CB 1.823 33.693 31.823 0.078 0.000 1.103 41 V HN 0.497 nan 8.190 nan 0.000 0.455 42 V N 2.887 122.896 119.914 0.159 0.000 2.531 42 V HA 0.517 4.638 4.120 0.001 0.000 0.301 42 V C -0.231 175.951 176.094 0.148 0.000 1.034 42 V CA -0.381 61.981 62.300 0.103 0.000 0.865 42 V CB 1.551 33.352 31.823 -0.036 0.000 0.995 42 V HN 0.935 nan 8.190 nan 0.000 0.424 43 M N 4.242 123.862 119.600 0.033 0.000 2.044 43 M HA 0.565 5.046 4.480 0.001 0.000 0.333 43 M C 0.397 176.655 176.300 -0.071 0.000 1.004 43 M CA -0.133 55.074 55.300 -0.155 0.000 0.954 43 M CB 1.577 34.176 32.600 -0.002 0.000 1.468 43 M HN 0.728 nan 8.290 nan 0.000 0.414 44 G N 3.006 111.751 108.800 -0.091 0.000 2.522 44 G HA2 0.548 4.509 3.960 0.001 0.000 0.318 44 G HA3 0.548 4.509 3.960 0.001 0.000 0.318 44 G C -1.493 173.418 174.900 0.018 0.000 1.192 44 G CA -0.251 44.894 45.100 0.074 0.000 0.988 44 G HN 0.567 nan 8.290 nan 0.000 0.480 45 Y N 2.375 122.763 120.300 0.147 0.000 2.404 45 Y HA 0.427 4.978 4.550 0.001 0.000 0.344 45 Y C -0.149 175.868 175.900 0.196 0.000 0.970 45 Y CA -0.819 57.413 58.100 0.219 0.000 1.180 45 Y CB 1.690 40.347 38.460 0.327 0.000 1.138 45 Y HN 0.216 nan 8.280 nan 0.000 0.510 46 L N 3.716 125.063 121.223 0.207 0.000 2.298 46 L HA 0.676 5.017 4.340 0.001 0.000 0.284 46 L C 0.467 177.232 176.870 -0.175 0.000 1.013 46 L CA -0.530 54.322 54.840 0.021 0.000 0.824 46 L CB 1.467 43.543 42.059 0.027 0.000 1.221 46 L HN 0.714 nan 8.230 nan 0.000 0.418 47 G N 2.402 110.794 108.800 -0.680 0.000 2.432 47 G HA2 0.689 4.650 3.960 0.001 0.000 0.331 47 G HA3 0.689 4.650 3.960 0.001 0.000 0.331 47 G C -1.469 173.150 174.900 -0.469 0.000 1.170 47 G CA -0.488 43.949 45.100 -1.104 0.000 0.943 47 G HN 0.271 nan 8.290 nan 0.000 0.483 48 V N 1.084 120.906 119.914 -0.154 0.000 2.531 48 V HA 0.498 4.619 4.120 0.001 0.000 0.301 48 V C -0.232 175.926 176.094 0.106 0.000 1.034 48 V CA -0.684 61.614 62.300 -0.003 0.000 0.865 48 V CB 1.432 33.326 31.823 0.118 0.000 0.995 48 V HN 0.842 nan 8.190 nan 0.000 0.424 49 Q N 4.477 124.333 119.800 0.094 0.000 2.365 49 Q HA 0.796 5.137 4.340 0.001 0.000 0.269 49 Q C -1.744 174.443 176.000 0.310 0.000 1.061 49 Q CA -0.613 55.314 55.803 0.207 0.000 0.816 49 Q CB 2.376 31.246 28.738 0.221 0.000 1.325 49 Q HN 0.745 nan 8.270 nan 0.000 0.446 50 F N 0.409 120.444 119.950 0.142 0.000 2.654 50 F HA 0.538 5.066 4.527 0.001 0.000 0.308 50 F C -0.300 175.531 175.800 0.053 0.000 1.108 50 F CA -1.040 57.021 58.000 0.102 0.000 0.957 50 F CB 1.397 40.413 39.000 0.027 0.000 1.309 50 F HN 0.578 nan 8.300 nan 0.000 0.446 51 R N -0.112 120.390 120.500 0.004 0.000 2.142 51 R HA 0.247 4.588 4.340 0.001 0.000 0.204 51 R C -0.667 175.545 176.300 -0.147 0.000 1.059 51 R CA 0.487 56.351 56.100 -0.393 0.000 1.055 51 R CB 0.162 30.067 30.300 -0.658 0.000 0.976 51 R HN 0.763 nan 8.270 nan 0.000 0.483 52 D N 0.528 120.965 120.400 0.060 0.000 2.198 52 D HA 0.052 4.693 4.640 0.001 0.000 0.247 52 D C 0.152 176.568 176.300 0.193 0.000 1.010 52 D CA -0.351 53.693 54.000 0.072 0.000 0.880 52 D CB 1.724 42.543 40.800 0.031 0.000 1.209 52 D HN 0.065 nan 8.370 nan 0.000 0.451 53 E N 0.817 121.094 120.200 0.127 0.000 2.204 53 E HA -0.179 4.171 4.350 0.001 0.000 0.195 53 E C 0.833 177.477 176.600 0.073 0.000 0.990 53 E CA 1.009 57.492 56.400 0.139 0.000 0.821 53 E CB 0.198 29.945 29.700 0.080 0.000 0.750 53 E HN 0.513 nan 8.360 nan 0.000 0.477 54 D N -0.624 119.801 120.400 0.041 0.000 2.348 54 D HA -0.154 4.486 4.640 0.001 0.000 0.216 54 D C 1.416 177.694 176.300 -0.037 0.000 0.970 54 D CA 0.678 54.678 54.000 0.000 0.000 0.889 54 D CB -0.358 40.443 40.800 0.002 0.000 0.912 54 D HN 0.174 nan 8.370 nan 0.000 0.524 55 Q N -0.552 119.225 119.800 -0.037 0.000 2.425 55 Q HA 0.111 4.451 4.340 0.001 0.000 0.204 55 Q C 1.919 177.634 176.000 -0.475 0.000 0.933 55 Q CA -0.109 55.602 55.803 -0.152 0.000 0.939 55 Q CB 0.146 28.869 28.738 -0.026 0.000 1.044 55 Q HN 0.285 nan 8.270 nan 0.000 0.513 56 R N 1.227 121.444 120.500 -0.472 0.000 2.083 56 R HA -0.137 4.204 4.340 0.001 0.000 0.237 56 R C -0.826 175.243 176.300 -0.384 0.000 1.137 56 R CA 1.535 57.256 56.100 -0.633 0.000 0.951 56 R CB -0.706 29.470 30.300 -0.206 0.000 0.851 56 R HN 0.147 nan 8.270 nan 0.000 0.434 57 P HA -0.108 nan 4.420 nan 0.000 0.215 57 P C 0.838 178.061 177.300 -0.129 0.000 1.157 57 P CA 2.016 65.034 63.100 -0.136 0.000 0.868 57 P CB -0.098 31.551 31.700 -0.085 0.000 0.788 58 A N -0.112 122.626 122.820 -0.136 0.000 1.933 58 A HA -0.109 4.212 4.320 0.001 0.000 0.218 58 A C 2.323 179.857 177.584 -0.082 0.000 1.175 58 A CA 2.096 54.087 52.037 -0.076 0.000 0.628 58 A CB -1.602 17.368 19.000 -0.050 0.000 0.814 58 A HN 0.194 nan 8.150 nan 0.000 0.444 59 A N -0.251 122.422 122.820 -0.245 0.000 1.877 59 A HA -0.031 4.289 4.320 0.001 0.000 0.216 59 A C 2.166 179.697 177.584 -0.088 0.000 1.186 59 A CA 1.483 53.384 52.037 -0.226 0.000 0.620 59 A CB -0.595 17.993 19.000 -0.688 0.000 0.822 59 A HN 0.466 nan 8.150 nan 0.000 0.443 60 L N -1.091 120.055 121.223 -0.128 0.000 2.093 60 L HA -0.213 4.128 4.340 0.001 0.000 0.208 60 L C 2.849 179.706 176.870 -0.022 0.000 1.085 60 L CA 1.612 56.422 54.840 -0.050 0.000 0.755 60 L CB -0.407 41.613 42.059 -0.066 0.000 0.904 60 L HN 0.472 nan 8.230 nan 0.000 0.435 61 Q N 0.358 120.147 119.800 -0.019 0.000 2.084 61 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 61 Q C 2.212 178.234 176.000 0.038 0.000 0.978 61 Q CA 2.046 57.852 55.803 0.006 0.000 0.844 61 Q CB -0.277 28.471 28.738 0.016 0.000 0.898 61 Q HN 0.415 nan 8.270 nan 0.000 0.426 62 A N 0.532 123.416 122.820 0.108 0.000 1.908 62 A HA -0.238 4.082 4.320 0.001 0.000 0.218 62 A C 2.192 179.818 177.584 0.070 0.000 1.181 62 A CA 1.910 54.076 52.037 0.215 0.000 0.627 62 A CB -0.798 18.474 19.000 0.452 0.000 0.818 62 A HN 0.623 nan 8.150 nan 0.000 0.445 63 M N -0.821 118.806 119.600 0.044 0.000 2.086 63 M HA -0.193 4.288 4.480 0.001 0.000 0.261 63 M C 2.313 178.552 176.300 -0.103 0.000 1.067 63 M CA 1.796 57.082 55.300 -0.022 0.000 1.116 63 M CB -0.213 32.400 32.600 0.022 0.000 1.348 63 M HN 0.397 nan 8.290 nan 0.000 0.407 64 R N 0.217 120.673 120.500 -0.073 0.000 2.081 64 R HA -0.157 4.184 4.340 0.001 0.000 0.235 64 R C 1.681 177.891 176.300 -0.150 0.000 1.131 64 R CA 1.718 57.762 56.100 -0.092 0.000 0.960 64 R CB -0.579 29.689 30.300 -0.054 0.000 0.856 64 R HN 0.475 nan 8.270 nan 0.000 0.436 65 D N 0.724 121.022 120.400 -0.170 0.000 2.117 65 D HA -0.135 4.506 4.640 0.001 0.000 0.197 65 D C 1.903 177.944 176.300 -0.432 0.000 0.987 65 D CA 1.112 54.945 54.000 -0.278 0.000 0.829 65 D CB -0.182 40.438 40.800 -0.300 0.000 0.961 65 D HN 0.211 nan 8.370 nan 0.000 0.460 66 I N 0.283 120.564 120.570 -0.483 0.000 2.226 66 I HA -0.220 3.950 4.170 0.001 0.000 0.245 66 I C 2.391 178.135 176.117 -0.621 0.000 1.100 66 I CA 0.571 61.525 61.300 -0.577 0.000 1.374 66 I CB -0.105 37.592 38.000 -0.504 0.000 1.057 66 I HN -0.108 nan 8.210 nan 0.000 0.413 67 V N 0.977 120.589 119.914 -0.503 0.000 2.343 67 V HA -0.287 3.834 4.120 0.001 0.000 0.247 67 V C 2.706 178.648 176.094 -0.254 0.000 1.051 67 V CA 1.952 63.969 62.300 -0.472 0.000 1.036 67 V CB -0.963 30.697 31.823 -0.271 0.000 0.654 67 V HN 0.497 nan 8.190 nan 0.000 0.451 68 A N 0.553 123.263 122.820 -0.184 0.000 1.933 68 A HA -0.112 4.209 4.320 0.001 0.000 0.218 68 A C 2.422 179.988 177.584 -0.030 0.000 1.175 68 A CA 1.895 53.877 52.037 -0.092 0.000 0.628 68 A CB -1.206 17.736 19.000 -0.096 0.000 0.814 68 A HN 0.538 nan 8.150 nan 0.000 0.444 69 G N -1.343 107.420 108.800 -0.061 0.000 2.450 69 G HA2 -0.186 3.775 3.960 0.001 0.000 0.220 69 G HA3 -0.186 3.775 3.960 0.001 0.000 0.220 69 G C 1.226 176.431 174.900 0.509 0.000 1.130 69 G CA 0.984 46.163 45.100 0.131 0.000 0.760 69 G HN 0.387 nan 8.290 nan 0.000 0.557 70 F N 1.222 121.222 119.950 0.083 0.000 2.365 70 F HA 0.051 4.579 4.527 0.001 0.000 0.300 70 F C 2.171 177.923 175.800 -0.081 0.000 1.090 70 F CA 0.089 58.023 58.000 -0.110 0.000 1.408 70 F CB -0.209 38.535 39.000 -0.427 0.000 1.060 70 F HN 0.201 nan 8.300 nan 0.000 0.534 71 D N 0.102 120.599 120.400 0.161 0.000 2.347 71 D HA 0.000 4.641 4.640 0.001 0.000 0.213 71 D C 1.021 177.387 176.300 0.111 0.000 0.985 71 D CA 0.206 54.260 54.000 0.089 0.000 0.879 71 D CB 0.382 41.213 40.800 0.052 0.000 0.919 71 D HN 0.136 nan 8.370 nan 0.000 0.526 72 L N 1.321 122.658 121.223 0.191 0.000 2.476 72 L HA 0.146 4.487 4.340 0.001 0.000 0.264 72 L C -1.946 175.047 176.870 0.204 0.000 1.224 72 L CA -1.559 53.393 54.840 0.186 0.000 0.821 72 L CB -0.332 41.851 42.059 0.207 0.000 1.101 72 L HN -0.229 nan 8.230 nan 0.000 0.488 73 P HA -0.007 nan 4.420 nan 0.000 0.266 73 P C -0.439 177.011 177.300 0.249 0.000 1.195 73 P CA 0.316 63.506 63.100 0.151 0.000 0.768 73 P CB 0.299 32.063 31.700 0.106 0.000 0.838 74 D N -0.585 119.941 120.400 0.211 0.000 3.028 74 D HA -0.127 4.514 4.640 0.001 0.000 0.207 74 D C 0.873 177.378 176.300 0.342 0.000 1.100 74 D CA 1.611 55.781 54.000 0.284 0.000 0.995 74 D CB -1.606 39.382 40.800 0.314 0.000 1.108 74 D HN 0.603 nan 8.370 nan 0.000 0.421 75 G N 1.060 109.957 108.800 0.163 0.000 2.699 75 G HA2 0.339 4.300 3.960 0.001 0.000 0.246 75 G HA3 0.339 4.300 3.960 0.001 0.000 0.246 75 G C -2.014 172.472 174.900 -0.689 0.000 1.219 75 G CA -0.521 44.391 45.100 -0.314 0.000 0.866 75 G HN 0.063 nan 8.290 nan 0.000 0.572 76 P HA 0.198 nan 4.420 nan 0.000 0.272 76 P C 0.500 177.278 177.300 -0.871 0.000 1.230 76 P CA 0.266 62.193 63.100 -1.954 0.000 0.788 76 P CB 1.345 31.511 31.700 -2.556 0.000 0.949 77 A N 0.885 123.348 122.820 -0.596 0.000 2.016 77 A HA -0.050 4.271 4.320 0.001 0.000 0.217 77 A C 0.871 178.370 177.584 -0.141 0.000 1.162 77 A CA 1.534 53.412 52.037 -0.265 0.000 0.662 77 A CB -0.900 18.006 19.000 -0.157 0.000 0.812 77 A HN 0.775 nan 8.150 nan 0.000 0.450 78 H N -0.899 117.993 119.070 -0.297 0.000 3.046 78 H HA 0.569 5.126 4.556 0.001 0.000 0.363 78 H C -0.990 174.274 175.328 -0.108 0.000 1.203 78 H CA -0.693 55.248 56.048 -0.178 0.000 1.169 78 H CB 1.095 30.757 29.762 -0.166 0.000 1.851 78 H HN 0.394 nan 8.280 nan 0.000 0.546 79 H N 1.537 120.162 119.070 -0.741 0.000 3.037 79 H HA 0.519 5.076 4.556 0.001 0.000 0.355 79 H C -1.721 173.341 175.328 -0.443 0.000 1.263 79 H CA -0.837 54.940 56.048 -0.451 0.000 1.129 79 H CB 2.193 31.869 29.762 -0.144 0.000 1.861 79 H HN 0.733 nan 8.280 nan 0.000 0.546 80 D N 1.167 121.511 120.400 -0.093 0.000 2.570 80 D HA 0.547 5.188 4.640 0.001 0.000 0.244 80 D C -1.133 175.292 176.300 0.208 0.000 1.178 80 D CA -0.835 53.165 54.000 0.000 0.000 0.881 80 D CB 2.105 42.946 40.800 0.069 0.000 1.453 80 D HN 0.501 nan 8.370 nan 0.000 0.447 81 L N 0.167 121.510 121.223 0.201 0.000 2.362 81 L HA 0.804 5.145 4.340 0.001 0.000 0.271 81 L C -0.243 176.764 176.870 0.228 0.000 1.002 81 L CA -0.739 54.228 54.840 0.212 0.000 0.818 81 L CB 2.109 44.267 42.059 0.166 0.000 1.298 81 L HN 0.809 nan 8.230 nan 0.000 0.420 82 T N -2.698 112.000 114.554 0.241 0.000 2.864 82 T HA 0.489 4.840 4.350 0.001 0.000 0.299 82 T C -1.222 173.670 174.700 0.320 0.000 1.166 82 T CA -0.735 61.507 62.100 0.237 0.000 1.007 82 T CB 2.255 71.183 68.868 0.101 0.000 1.219 82 T HN 0.676 nan 8.240 nan 0.000 0.506 83 H N 1.285 120.506 119.070 0.251 0.000 2.717 83 H HA 0.547 5.104 4.556 0.001 0.000 0.366 83 H C -1.299 174.214 175.328 0.308 0.000 1.132 83 H CA -0.458 55.763 56.048 0.289 0.000 1.180 83 H CB 2.001 31.971 29.762 0.347 0.000 1.678 83 H HN 1.059 nan 8.280 nan 0.000 0.537 84 H N 3.554 122.333 119.070 -0.485 0.000 3.014 84 H HA 0.349 4.906 4.556 0.001 0.000 0.337 84 H C -1.482 173.594 175.328 -0.420 0.000 1.320 84 H CA -0.928 54.920 56.048 -0.333 0.000 1.128 84 H CB 1.254 30.957 29.762 -0.099 0.000 1.862 84 H HN 0.480 nan 8.280 nan 0.000 0.536 85 I N 2.666 123.114 120.570 -0.202 0.000 2.362 85 I HA 0.135 4.305 4.170 0.001 0.000 0.289 85 I C -0.160 175.950 176.117 -0.012 0.000 0.994 85 I CA -0.744 60.450 61.300 -0.176 0.000 1.158 85 I CB 1.485 39.465 38.000 -0.033 0.000 1.315 85 I HN 0.584 nan 8.210 nan 0.000 0.451 86 D N 4.422 124.808 120.400 -0.024 0.000 2.433 86 D HA 0.002 4.643 4.640 0.001 0.000 0.255 86 D C 0.798 177.143 176.300 0.074 0.000 1.226 86 D CA -0.528 53.541 54.000 0.114 0.000 1.015 86 D CB 0.359 41.253 40.800 0.158 0.000 1.091 86 D HN 0.555 nan 8.370 nan 0.000 0.527 87 N N -0.776 117.961 118.700 0.062 0.000 2.521 87 N HA -0.140 4.600 4.740 0.001 0.000 0.188 87 N C 0.522 176.022 175.510 -0.015 0.000 1.146 87 N CA 0.606 53.669 53.050 0.021 0.000 0.893 87 N CB -0.148 38.342 38.487 0.005 0.000 0.975 87 N HN 0.329 nan 8.380 nan 0.000 0.451 88 Q N -0.594 119.183 119.800 -0.039 0.000 2.282 88 Q HA 0.250 4.591 4.340 0.001 0.000 0.206 88 Q C 0.781 176.799 176.000 0.031 0.000 0.878 88 Q CA 0.481 56.235 55.803 -0.082 0.000 0.944 88 Q CB 0.212 28.698 28.738 -0.419 0.000 1.100 88 Q HN 0.574 nan 8.270 nan 0.000 0.509 89 G N 0.546 109.362 108.800 0.026 0.000 2.159 89 G HA2 -0.291 3.669 3.960 0.001 0.000 0.256 89 G HA3 -0.291 3.669 3.960 0.001 0.000 0.256 89 G C -0.348 174.502 174.900 -0.082 0.000 0.977 89 G CA -0.110 44.970 45.100 -0.034 0.000 0.652 89 G HN 0.268 nan 8.290 nan 0.000 0.531 90 Y N 1.553 121.761 120.300 -0.154 0.000 2.299 90 Y HA 0.497 5.048 4.550 0.001 0.000 0.326 90 Y C 1.076 176.788 175.900 -0.314 0.000 1.164 90 Y CA -0.645 57.348 58.100 -0.179 0.000 1.234 90 Y CB 0.716 39.163 38.460 -0.022 0.000 1.219 90 Y HN 0.244 nan 8.280 nan 0.000 0.497 91 E N 2.977 122.915 120.200 -0.438 0.000 2.301 91 E HA 0.253 4.604 4.350 0.001 0.000 0.275 91 E C -0.853 175.426 176.600 -0.535 0.000 1.030 91 E CA -0.585 55.415 56.400 -0.667 0.000 0.852 91 E CB 0.740 29.809 29.700 -1.052 0.000 1.060 91 E HN 0.572 nan 8.360 nan 0.000 0.401 92 N N 2.863 121.278 118.700 -0.475 0.000 2.480 92 N HA 0.257 4.998 4.740 0.001 0.000 0.289 92 N C -1.101 174.411 175.510 0.003 0.000 1.073 92 N CA -0.386 52.563 53.050 -0.170 0.000 0.885 92 N CB 1.641 39.995 38.487 -0.221 0.000 1.421 92 N HN 0.226 nan 8.380 nan 0.000 0.503 93 L N 3.403 124.734 121.223 0.181 0.000 2.275 93 L HA 0.597 4.938 4.340 0.001 0.000 0.288 93 L C -0.123 176.855 176.870 0.179 0.000 1.046 93 L CA -0.457 54.521 54.840 0.231 0.000 0.805 93 L CB 0.977 43.187 42.059 0.250 0.000 1.193 93 L HN 0.350 nan 8.230 nan 0.000 0.426 94 I N 3.754 124.462 120.570 0.230 0.000 2.466 94 I HA 0.339 4.510 4.170 0.001 0.000 0.289 94 I C -0.582 175.665 176.117 0.217 0.000 1.026 94 I CA -0.789 60.650 61.300 0.232 0.000 1.078 94 I CB 2.331 40.576 38.000 0.409 0.000 1.249 94 I HN 0.196 nan 8.210 nan 0.000 0.429 95 V N 6.928 126.923 119.914 0.136 0.000 2.350 95 V HA 0.297 4.418 4.120 0.001 0.000 0.276 95 V C -0.045 176.139 176.094 0.151 0.000 1.028 95 V CA -0.703 61.667 62.300 0.116 0.000 0.860 95 V CB 1.824 33.593 31.823 -0.090 0.000 0.990 95 V HN 0.493 nan 8.190 nan 0.000 0.453 96 V N 5.266 125.254 119.914 0.125 0.000 2.394 96 V HA 0.902 5.023 4.120 0.001 0.000 0.282 96 V C 0.506 176.507 176.094 -0.155 0.000 1.031 96 V CA 0.195 62.390 62.300 -0.176 0.000 0.881 96 V CB 1.360 32.879 31.823 -0.506 0.000 0.982 96 V HN 0.945 nan 8.190 nan 0.000 0.451 97 G N 5.196 113.791 108.800 -0.342 0.000 2.452 97 G HA2 0.636 4.597 3.960 0.001 0.000 0.324 97 G HA3 0.636 4.597 3.960 0.001 0.000 0.324 97 G C -1.881 172.545 174.900 -0.791 0.000 1.214 97 G CA -0.477 44.174 45.100 -0.749 0.000 0.947 97 G HN 0.664 nan 8.290 nan 0.000 0.478 98 Y N 0.384 120.328 120.300 -0.592 0.000 2.350 98 Y HA 0.483 5.033 4.550 0.001 0.000 0.338 98 Y C -0.165 175.500 175.900 -0.393 0.000 0.961 98 Y CA -0.845 57.090 58.100 -0.277 0.000 1.100 98 Y CB 1.813 40.184 38.460 -0.148 0.000 1.179 98 Y HN 0.424 nan 8.280 nan 0.000 0.454 99 W N 3.136 124.388 121.300 -0.080 0.000 2.627 99 W HA 0.335 4.995 4.660 0.001 0.000 0.339 99 W C 0.343 176.849 176.519 -0.022 0.000 1.058 99 W CA -0.928 56.358 57.345 -0.098 0.000 1.223 99 W CB 2.127 31.500 29.460 -0.144 0.000 1.389 99 W HN 0.572 nan 8.180 nan 0.000 0.541 100 K N 0.673 121.191 120.400 0.196 0.000 2.426 100 K HA -0.032 4.289 4.320 0.001 0.000 0.193 100 K C 0.156 176.842 176.600 0.144 0.000 1.028 100 K CA 0.636 57.005 56.287 0.138 0.000 1.047 100 K CB 0.302 32.852 32.500 0.082 0.000 0.821 100 K HN 0.371 nan 8.250 nan 0.000 0.513 101 D N -1.758 118.741 120.400 0.164 0.000 2.609 101 D HA 0.013 4.654 4.640 0.001 0.000 0.239 101 D C 0.705 177.047 176.300 0.070 0.000 1.229 101 D CA -0.589 53.478 54.000 0.113 0.000 0.808 101 D CB 1.445 42.299 40.800 0.090 0.000 1.448 101 D HN -0.287 nan 8.370 nan 0.000 0.433 102 V N 1.503 121.438 119.914 0.035 0.000 2.358 102 V HA -0.222 3.898 4.120 0.001 0.000 0.246 102 V C 2.668 178.742 176.094 -0.033 0.000 1.047 102 V CA 2.657 64.943 62.300 -0.022 0.000 1.035 102 V CB -0.895 30.921 31.823 -0.011 0.000 0.658 102 V HN 0.789 nan 8.190 nan 0.000 0.452 103 S N 1.181 116.887 115.700 0.010 0.000 2.382 103 S HA -0.207 4.263 4.470 0.001 0.000 0.228 103 S C 2.160 176.796 174.600 0.060 0.000 1.027 103 S CA 1.675 59.899 58.200 0.041 0.000 0.991 103 S CB -0.702 62.525 63.200 0.045 0.000 0.823 103 S HN 0.734 nan 8.310 nan 0.000 0.469 104 S N 1.436 117.164 115.700 0.046 0.000 2.368 104 S HA -0.162 4.309 4.470 0.001 0.000 0.224 104 S C 2.101 176.678 174.600 -0.039 0.000 1.029 104 S CA 1.040 59.291 58.200 0.085 0.000 0.988 104 S CB -0.850 62.468 63.200 0.197 0.000 0.838 104 S HN 0.507 nan 8.310 nan 0.000 0.462 105 Q N 1.022 120.576 119.800 -0.410 0.000 2.124 105 Q HA -0.229 4.112 4.340 0.001 0.000 0.202 105 Q C 2.052 177.897 176.000 -0.258 0.000 0.977 105 Q CA 2.113 57.384 55.803 -0.887 0.000 0.850 105 Q CB -0.509 27.361 28.738 -1.446 0.000 0.901 105 Q HN 0.880 nan 8.270 nan 0.000 0.429 106 H N 0.321 119.273 119.070 -0.196 0.000 2.326 106 H HA 0.017 4.574 4.556 0.001 0.000 0.301 106 H C 2.090 177.404 175.328 -0.023 0.000 1.081 106 H CA 1.952 57.944 56.048 -0.094 0.000 1.334 106 H CB 0.161 29.877 29.762 -0.075 0.000 1.385 106 H HN 0.123 nan 8.280 nan 0.000 0.504 107 R N -0.923 119.577 120.500 -0.000 0.000 2.091 107 R HA -0.206 4.135 4.340 0.001 0.000 0.238 107 R C 2.202 178.502 176.300 0.000 0.000 1.136 107 R CA 1.622 57.713 56.100 -0.015 0.000 0.959 107 R CB -0.726 29.623 30.300 0.081 0.000 0.856 107 R HN 0.471 nan 8.270 nan 0.000 0.437 108 W N 1.721 122.964 121.300 -0.095 0.000 2.354 108 W HA -0.242 4.418 4.660 0.001 0.000 0.315 108 W C 2.586 179.056 176.519 -0.081 0.000 1.206 108 W CA 2.154 59.481 57.345 -0.031 0.000 1.290 108 W CB -0.450 29.055 29.460 0.076 0.000 1.152 108 W HN 0.101 nan 8.180 nan 0.000 0.489 109 S N -0.798 114.851 115.700 -0.084 0.000 2.399 109 S HA -0.226 4.245 4.470 0.001 0.000 0.231 109 S C 1.664 176.064 174.600 -0.334 0.000 1.022 109 S CA 1.947 59.961 58.200 -0.310 0.000 0.983 109 S CB -1.461 61.659 63.200 -0.134 0.000 0.803 109 S HN 0.397 nan 8.310 nan 0.000 0.480 110 T N 0.422 114.781 114.554 -0.326 0.000 3.081 110 T HA 0.184 4.535 4.350 0.001 0.000 0.255 110 T C 0.960 175.537 174.700 -0.204 0.000 1.113 110 T CA 0.274 62.211 62.100 -0.271 0.000 1.082 110 T CB -0.643 68.010 68.868 -0.358 0.000 0.939 110 T HN 0.585 nan 8.240 nan 0.000 0.506 111 S N 1.439 117.004 115.700 -0.225 0.000 2.562 111 S HA 0.119 4.590 4.470 0.001 0.000 0.281 111 S C 1.294 175.797 174.600 -0.162 0.000 1.333 111 S CA -0.230 57.870 58.200 -0.167 0.000 1.052 111 S CB 0.815 63.923 63.200 -0.155 0.000 0.884 111 S HN 0.279 nan 8.310 nan 0.000 0.506 112 T N 3.963 118.457 114.554 -0.100 0.000 2.653 112 T HA -0.068 4.283 4.350 0.001 0.000 0.268 112 T C -0.790 173.867 174.700 -0.072 0.000 1.035 112 T CA 1.845 63.902 62.100 -0.072 0.000 1.154 112 T CB -1.591 67.250 68.868 -0.044 0.000 0.862 112 T HN 0.686 nan 8.240 nan 0.000 0.441 113 P HA 0.015 nan 4.420 nan 0.000 0.220 113 P C 1.340 178.583 177.300 -0.095 0.000 1.148 113 P CA 0.859 63.919 63.100 -0.068 0.000 0.803 113 P CB -0.179 31.479 31.700 -0.070 0.000 0.782 114 I N -0.080 120.354 120.570 -0.226 0.000 2.296 114 I HA -0.025 4.146 4.170 0.001 0.000 0.242 114 I C 2.462 178.507 176.117 -0.119 0.000 1.087 114 I CA 1.076 62.177 61.300 -0.330 0.000 1.393 114 I CB -1.991 35.464 38.000 -0.909 0.000 1.093 114 I HN -0.102 nan 8.210 nan 0.000 0.421 115 A N 1.400 124.141 122.820 -0.131 0.000 1.933 115 A HA -0.205 4.116 4.320 0.001 0.000 0.218 115 A C 2.556 180.169 177.584 0.048 0.000 1.175 115 A CA 2.433 54.458 52.037 -0.020 0.000 0.628 115 A CB -0.860 18.104 19.000 -0.060 0.000 0.814 115 A HN 0.559 nan 8.150 nan 0.000 0.444 116 S N -2.063 113.651 115.700 0.024 0.000 2.383 116 S HA -0.227 4.243 4.470 0.001 0.000 0.227 116 S C 1.781 176.408 174.600 0.046 0.000 1.026 116 S CA 1.348 59.559 58.200 0.020 0.000 0.981 116 S CB -0.788 62.418 63.200 0.010 0.000 0.818 116 S HN 0.738 nan 8.310 nan 0.000 0.472 117 W N 1.399 122.656 121.300 -0.071 0.000 2.379 117 W HA 0.035 4.696 4.660 0.001 0.000 0.307 117 W C 2.360 178.841 176.519 -0.063 0.000 1.200 117 W CA 1.232 58.530 57.345 -0.078 0.000 1.297 117 W CB -0.467 28.947 29.460 -0.078 0.000 1.140 117 W HN 0.429 nan 8.180 nan 0.000 0.507 118 W N 1.126 122.425 121.300 -0.002 0.000 2.436 118 W HA -0.121 4.540 4.660 0.001 0.000 0.284 118 W C 0.986 177.362 176.519 -0.238 0.000 1.225 118 W CA 1.659 58.915 57.345 -0.149 0.000 1.271 118 W CB -0.131 29.335 29.460 0.010 0.000 1.114 118 W HN 0.003 nan 8.180 nan 0.000 0.559 119 E N 0.243 120.339 120.200 -0.174 0.000 2.474 119 E HA -0.032 4.318 4.350 0.001 0.000 0.194 119 E C 0.895 177.329 176.600 -0.277 0.000 1.041 119 E CA -0.177 56.077 56.400 -0.244 0.000 0.874 119 E CB 0.376 30.024 29.700 -0.086 0.000 0.914 119 E HN -0.141 nan 8.360 nan 0.000 0.498 120 S N 0.877 116.381 115.700 -0.327 0.000 2.560 120 S HA -0.046 4.425 4.470 0.001 0.000 0.284 120 S C 0.882 175.296 174.600 -0.309 0.000 1.327 120 S CA -0.353 57.669 58.200 -0.298 0.000 1.055 120 S CB 0.713 63.705 63.200 -0.346 0.000 0.868 120 S HN 0.085 nan 8.310 nan 0.000 0.506 121 E N 2.725 122.798 120.200 -0.212 0.000 2.268 121 E HA -0.092 4.259 4.350 0.001 0.000 0.195 121 E C 1.166 177.659 176.600 -0.178 0.000 0.995 121 E CA 1.108 57.404 56.400 -0.175 0.000 0.836 121 E CB -0.141 29.489 29.700 -0.117 0.000 0.763 121 E HN 0.595 nan 8.360 nan 0.000 0.491 122 D N 0.725 121.003 120.400 -0.204 0.000 2.190 122 D HA -0.148 4.493 4.640 0.001 0.000 0.200 122 D C 1.679 177.846 176.300 -0.222 0.000 0.992 122 D CA 0.783 54.670 54.000 -0.188 0.000 0.854 122 D CB -0.078 40.601 40.800 -0.202 0.000 0.936 122 D HN 0.066 nan 8.370 nan 0.000 0.462 123 R N 0.092 120.355 120.500 -0.395 0.000 2.152 123 R HA -0.027 4.314 4.340 0.001 0.000 0.232 123 R C 2.320 178.575 176.300 -0.075 0.000 1.117 123 R CA 0.353 56.205 56.100 -0.414 0.000 0.981 123 R CB -0.633 29.196 30.300 -0.784 0.000 0.870 123 R HN 0.342 nan 8.270 nan 0.000 0.451 124 L N 0.533 121.688 121.223 -0.114 0.000 2.375 124 L HA -0.013 4.327 4.340 0.001 0.000 0.215 124 L C 1.966 178.830 176.870 -0.009 0.000 1.108 124 L CA 0.992 55.804 54.840 -0.047 0.000 0.830 124 L CB -0.106 41.907 42.059 -0.077 0.000 0.959 124 L HN 0.173 nan 8.230 nan 0.000 0.457 125 S N -2.959 112.730 115.700 -0.018 0.000 2.524 125 S HA 0.007 4.478 4.470 0.001 0.000 0.215 125 S C 1.224 175.839 174.600 0.026 0.000 0.986 125 S CA -0.205 57.994 58.200 -0.002 0.000 0.911 125 S CB 0.009 63.197 63.200 -0.021 0.000 0.805 125 S HN 0.200 nan 8.310 nan 0.000 0.501 126 D N 2.268 122.705 120.400 0.063 0.000 2.218 126 D HA 0.093 4.734 4.640 0.001 0.000 0.204 126 D C 1.815 178.159 176.300 0.073 0.000 0.976 126 D CA 1.637 55.698 54.000 0.102 0.000 0.853 126 D CB -0.615 40.332 40.800 0.246 0.000 0.939 126 D HN 0.645 nan 8.370 nan 0.000 0.481 127 G N -0.395 108.443 108.800 0.063 0.000 2.225 127 G HA2 -0.289 3.672 3.960 0.001 0.000 0.254 127 G HA3 -0.289 3.672 3.960 0.001 0.000 0.254 127 G C 0.321 175.241 174.900 0.033 0.000 0.988 127 G CA 0.375 45.503 45.100 0.047 0.000 0.625 127 G HN 0.341 nan 8.290 nan 0.000 0.527 128 L N 0.952 122.157 121.223 -0.031 0.000 2.399 128 L HA 0.655 4.996 4.340 0.001 0.000 0.266 128 L C 1.297 177.973 176.870 -0.323 0.000 1.114 128 L CA -0.363 54.357 54.840 -0.200 0.000 0.804 128 L CB 1.195 42.993 42.059 -0.435 0.000 1.146 128 L HN 0.186 nan 8.230 nan 0.000 0.451 129 G N 0.819 109.470 108.800 -0.248 0.000 2.377 129 G HA2 0.586 4.547 3.960 0.001 0.000 0.299 129 G HA3 0.586 4.547 3.960 0.001 0.000 0.299 129 G C -1.190 173.481 174.900 -0.381 0.000 1.150 129 G CA -0.190 44.823 45.100 -0.144 0.000 0.847 129 G HN 0.275 nan 8.290 nan 0.000 0.501 130 F N 0.317 120.410 119.950 0.239 0.000 2.576 130 F HA 0.712 5.239 4.527 0.002 0.000 0.313 130 F C -0.212 175.862 175.800 0.458 0.000 1.078 130 F CA -0.822 57.346 58.000 0.279 0.000 0.921 130 F CB 2.429 41.593 39.000 0.275 0.000 1.232 130 F HN 0.603 nan 8.300 nan 0.000 0.459 131 F N -0.666 119.619 119.950 0.559 0.000 2.645 131 F HA 0.843 5.371 4.527 0.001 0.000 0.310 131 F C -1.527 174.370 175.800 0.163 0.000 1.102 131 F CA -1.435 56.752 58.000 0.312 0.000 0.952 131 F CB 1.891 40.910 39.000 0.031 0.000 1.326 131 F HN 0.337 nan 8.300 nan 0.000 0.456 132 R N 1.319 121.930 120.500 0.186 0.000 2.514 132 R HA 0.400 4.741 4.340 0.001 0.000 0.296 132 R C -1.636 174.707 176.300 0.072 0.000 1.012 132 R CA -0.780 55.318 56.100 -0.003 0.000 0.897 132 R CB 2.395 32.452 30.300 -0.406 0.000 1.184 132 R HN 0.812 nan 8.270 nan 0.000 0.440 133 E N 4.288 124.630 120.200 0.237 0.000 2.207 133 E HA 0.356 4.706 4.350 0.001 0.000 0.250 133 E C -0.715 176.002 176.600 0.195 0.000 0.890 133 E CA -0.259 56.303 56.400 0.270 0.000 0.749 133 E CB 1.691 31.641 29.700 0.416 0.000 1.193 133 E HN 0.372 nan 8.360 nan 0.000 0.423 134 I N 3.626 124.155 120.570 -0.068 0.000 2.418 134 I HA 0.381 4.552 4.170 0.001 0.000 0.287 134 I C -0.347 175.614 176.117 -0.259 0.000 1.008 134 I CA -1.206 60.034 61.300 -0.100 0.000 1.104 134 I CB 1.506 39.418 38.000 -0.146 0.000 1.264 134 I HN 0.206 nan 8.210 nan 0.000 0.438 135 V N 2.549 122.322 119.914 -0.234 0.000 2.962 135 V HA 0.970 5.091 4.120 0.001 0.000 0.313 135 V C -0.401 175.542 176.094 -0.251 0.000 1.099 135 V CA -0.632 61.365 62.300 -0.505 0.000 0.971 135 V CB 1.931 33.083 31.823 -1.119 0.000 1.028 135 V HN 0.796 nan 8.190 nan 0.000 0.430 136 A N 4.105 126.836 122.820 -0.148 0.000 2.943 136 A HA 0.811 5.131 4.320 0.001 0.000 0.327 136 A C -2.830 174.927 177.584 0.289 0.000 1.141 136 A CA -1.394 50.692 52.037 0.081 0.000 0.773 136 A CB 0.726 19.736 19.000 0.017 0.000 1.143 136 A HN 0.735 nan 8.150 nan 0.000 0.463 137 P HA 0.284 nan 4.420 nan 0.000 0.279 137 P C -0.195 177.338 177.300 0.389 0.000 1.239 137 P CA -0.155 63.242 63.100 0.497 0.000 0.789 137 P CB 0.912 32.934 31.700 0.538 0.000 0.933 138 R N 1.628 122.321 120.500 0.321 0.000 2.801 138 R HA 0.258 4.599 4.340 0.001 0.000 0.273 138 R C 1.776 178.273 176.300 0.327 0.000 1.080 138 R CA -0.128 56.134 56.100 0.271 0.000 1.197 138 R CB -0.053 30.357 30.300 0.184 0.000 1.109 138 R HN 0.480 nan 8.270 nan 0.000 0.535 139 A N 1.647 124.612 122.820 0.243 0.000 1.978 139 A HA -0.193 4.128 4.320 0.001 0.000 0.220 139 A C 1.683 179.187 177.584 -0.133 0.000 1.170 139 A CA 1.810 53.905 52.037 0.097 0.000 0.636 139 A CB -0.460 18.603 19.000 0.105 0.000 0.810 139 A HN 0.843 nan 8.150 nan 0.000 0.448 140 E N -0.068 120.125 120.200 -0.012 0.000 2.511 140 E HA -0.119 4.231 4.350 0.001 0.000 0.196 140 E C 0.883 177.527 176.600 0.074 0.000 1.066 140 E CA 0.702 57.085 56.400 -0.028 0.000 0.871 140 E CB -0.281 29.421 29.700 0.003 0.000 0.863 140 E HN 0.792 nan 8.360 nan 0.000 0.520 141 Q N 0.118 120.013 119.800 0.158 0.000 2.198 141 Q HA 0.231 4.572 4.340 0.001 0.000 0.209 141 Q C -0.630 175.634 176.000 0.439 0.000 0.848 141 Q CA -0.272 55.723 55.803 0.320 0.000 0.974 141 Q CB 0.247 29.142 28.738 0.262 0.000 1.115 141 Q HN 0.297 nan 8.270 nan 0.000 0.494 142 F N -0.903 119.075 119.950 0.047 0.000 2.626 142 F HA 0.688 5.216 4.527 0.001 0.000 0.311 142 F C -1.258 174.237 175.800 -0.509 0.000 1.088 142 F CA -1.390 56.474 58.000 -0.227 0.000 0.949 142 F CB 1.322 40.316 39.000 -0.011 0.000 1.322 142 F HN -0.170 nan 8.300 nan 0.000 0.461 143 E N -0.111 119.762 120.200 -0.545 0.000 2.393 143 E HA 0.715 5.066 4.350 0.001 0.000 0.273 143 E C -1.368 175.183 176.600 -0.082 0.000 0.918 143 E CA -0.771 55.354 56.400 -0.460 0.000 0.773 143 E CB 1.984 31.279 29.700 -0.676 0.000 1.275 143 E HN 0.865 nan 8.360 nan 0.000 0.451 144 T N -0.268 114.241 114.554 -0.074 0.000 2.906 144 T HA 0.744 5.095 4.350 0.001 0.000 0.295 144 T C -1.132 173.375 174.700 -0.322 0.000 1.075 144 T CA -0.990 61.033 62.100 -0.128 0.000 1.005 144 T CB 1.243 70.087 68.868 -0.041 0.000 1.136 144 T HN 0.566 nan 8.240 nan 0.000 0.498 145 L N 1.699 122.529 121.223 -0.654 0.000 2.562 145 L HA 0.624 4.965 4.340 0.001 0.000 0.266 145 L C -2.218 174.188 176.870 -0.775 0.000 0.949 145 L CA -0.571 53.900 54.840 -0.616 0.000 0.879 145 L CB 1.502 43.178 42.059 -0.639 0.000 1.278 145 L HN 0.837 nan 8.230 nan 0.000 0.404 146 Y N 3.152 123.331 120.300 -0.201 0.000 2.409 146 Y HA 0.654 5.205 4.550 0.001 0.000 0.343 146 Y C 0.661 176.466 175.900 -0.158 0.000 0.973 146 Y CA -0.596 57.274 58.100 -0.382 0.000 1.064 146 Y CB 2.318 40.323 38.460 -0.757 0.000 1.207 146 Y HN 0.647 nan 8.280 nan 0.000 0.452 147 A N 4.259 127.122 122.820 0.071 0.000 2.579 147 A HA 0.499 4.820 4.320 0.001 0.000 0.273 147 A C -0.685 177.206 177.584 0.512 0.000 1.363 147 A CA 0.032 52.294 52.037 0.374 0.000 0.953 147 A CB -1.262 17.931 19.000 0.322 0.000 1.034 147 A HN 0.616 nan 8.150 nan 0.000 0.536 148 F N -4.852 115.267 119.950 0.282 0.000 2.773 148 F HA 0.528 5.056 4.527 0.001 0.000 0.314 148 F C -0.246 175.339 175.800 -0.358 0.000 1.160 148 F CA -1.073 56.862 58.000 -0.108 0.000 0.920 148 F CB 0.896 39.872 39.000 -0.040 0.000 1.323 148 F HN -0.103 nan 8.300 nan 0.000 0.457 149 Q N 0.323 119.921 119.800 -0.337 0.000 2.110 149 Q HA 0.254 4.594 4.340 0.001 0.000 0.232 149 Q C -1.000 174.842 176.000 -0.263 0.000 0.810 149 Q CA -0.361 55.118 55.803 -0.540 0.000 1.083 149 Q CB 1.251 29.469 28.738 -0.866 0.000 1.193 149 Q HN 0.659 nan 8.270 nan 0.000 0.471 150 E N 0.073 120.239 120.200 -0.056 0.000 2.390 150 E HA 0.148 4.499 4.350 0.001 0.000 0.277 150 E C -1.209 175.359 176.600 -0.054 0.000 0.939 150 E CA -0.616 55.733 56.400 -0.084 0.000 0.769 150 E CB 0.992 30.630 29.700 -0.103 0.000 1.251 150 E HN 0.024 nan 8.360 nan 0.000 0.450 151 D N 1.717 122.035 120.400 -0.136 0.000 2.735 151 D HA -0.167 4.474 4.640 0.001 0.000 0.235 151 D C -0.027 176.164 176.300 -0.182 0.000 1.175 151 D CA 0.687 54.586 54.000 -0.168 0.000 0.683 151 D CB -1.194 39.507 40.800 -0.165 0.000 1.008 151 D HN 0.407 nan 8.370 nan 0.000 0.416 152 L N 0.690 121.753 121.223 -0.267 0.000 2.513 152 L HA 0.156 4.497 4.340 0.001 0.000 0.272 152 L C -1.144 175.495 176.870 -0.385 0.000 1.187 152 L CA -0.942 53.659 54.840 -0.398 0.000 0.895 152 L CB -0.178 41.473 42.059 -0.679 0.000 1.147 152 L HN -0.007 nan 8.230 nan 0.000 0.483 153 P HA 0.320 nan 4.420 nan 0.000 0.281 153 P C 0.398 177.494 177.300 -0.341 0.000 1.281 153 P CA 0.181 63.079 63.100 -0.337 0.000 0.811 153 P CB 1.181 32.658 31.700 -0.372 0.000 1.154 154 G N -0.436 108.224 108.800 -0.232 0.000 2.582 154 G HA2 -0.333 3.628 3.960 0.001 0.000 0.288 154 G HA3 -0.333 3.628 3.960 0.001 0.000 0.288 154 G C 0.984 175.304 174.900 -0.967 0.000 1.247 154 G CA 0.279 45.134 45.100 -0.409 0.000 0.972 154 G HN 0.471 nan 8.290 nan 0.000 0.557 155 V N 1.915 121.298 119.914 -0.884 0.000 2.594 155 V HA 0.051 4.172 4.120 0.001 0.000 0.253 155 V C 2.987 178.877 176.094 -0.340 0.000 1.069 155 V CA 3.235 65.108 62.300 -0.712 0.000 1.082 155 V CB -0.998 30.618 31.823 -0.345 0.000 0.680 155 V HN 1.668 nan 8.190 nan 0.000 0.469 156 G N -0.680 108.019 108.800 -0.170 0.000 2.462 156 G HA2 -0.238 3.722 3.960 0.001 0.000 0.220 156 G HA3 -0.238 3.722 3.960 0.001 0.000 0.220 156 G C 1.685 176.405 174.900 -0.300 0.000 1.121 156 G CA 0.893 45.911 45.100 -0.137 0.000 0.758 156 G HN 0.728 nan 8.290 nan 0.000 0.559 157 A N 0.299 122.845 122.820 -0.456 0.000 2.070 157 A HA 0.137 4.458 4.320 0.001 0.000 0.220 157 A C 2.397 179.757 177.584 -0.373 0.000 1.159 157 A CA 1.963 53.664 52.037 -0.560 0.000 0.656 157 A CB -0.316 17.983 19.000 -1.168 0.000 0.800 157 A HN 0.993 nan 8.150 nan 0.000 0.453 158 V N -3.866 115.881 119.914 -0.279 0.000 3.578 158 V HA 0.340 4.461 4.120 0.001 0.000 0.290 158 V C 0.795 176.847 176.094 -0.070 0.000 1.376 158 V CA -0.124 62.088 62.300 -0.146 0.000 1.083 158 V CB -0.834 30.935 31.823 -0.090 0.000 0.911 158 V HN 0.394 nan 8.190 nan 0.000 0.433 159 M N 0.671 120.231 119.600 -0.067 0.000 2.012 159 M HA 0.358 4.839 4.480 0.001 0.000 0.248 159 M C 0.883 177.161 176.300 -0.038 0.000 1.238 159 M CA -0.167 55.132 55.300 -0.001 0.000 0.980 159 M CB 0.244 32.872 32.600 0.047 0.000 1.346 159 M HN 0.024 nan 8.290 nan 0.000 0.511 160 D N -0.406 119.984 120.400 -0.015 0.000 2.240 160 D HA 0.217 4.858 4.640 0.001 0.000 0.206 160 D C 0.747 177.017 176.300 -0.051 0.000 0.963 160 D CA 0.812 54.793 54.000 -0.031 0.000 0.863 160 D CB 0.378 41.170 40.800 -0.013 0.000 0.973 160 D HN 0.752 nan 8.370 nan 0.000 0.501 161 G N -0.472 108.297 108.800 -0.052 0.000 2.428 161 G HA2 0.402 4.363 3.960 0.001 0.000 0.305 161 G HA3 0.402 4.363 3.960 0.001 0.000 0.305 161 G C -1.874 172.984 174.900 -0.071 0.000 1.260 161 G CA -0.681 44.375 45.100 -0.072 0.000 0.853 161 G HN 0.049 nan 8.290 nan 0.000 0.480 162 I N 0.980 121.507 120.570 -0.071 0.000 2.530 162 I HA 0.664 4.834 4.170 0.001 0.000 0.297 162 I C 0.865 176.999 176.117 0.027 0.000 1.011 162 I CA -0.386 60.882 61.300 -0.053 0.000 1.107 162 I CB 2.059 39.973 38.000 -0.142 0.000 1.285 162 I HN 0.875 nan 8.210 nan 0.000 0.436 163 S N 4.693 120.456 115.700 0.105 0.000 2.626 163 S HA 0.682 5.153 4.470 0.001 0.000 0.257 163 S C 0.506 175.255 174.600 0.248 0.000 1.288 163 S CA -0.164 58.121 58.200 0.141 0.000 0.980 163 S CB 0.575 63.852 63.200 0.129 0.000 0.975 163 S HN 0.915 nan 8.310 nan 0.000 0.577 164 G N -0.564 108.359 108.800 0.204 0.000 2.535 164 G HA2 0.362 4.323 3.960 0.001 0.000 0.282 164 G HA3 0.362 4.323 3.960 0.001 0.000 0.282 164 G C -0.666 174.348 174.900 0.190 0.000 1.350 164 G CA -0.914 44.348 45.100 0.270 0.000 1.039 164 G HN 0.831 nan 8.290 nan 0.000 0.509 165 E N -0.480 119.733 120.200 0.023 0.000 2.415 165 E HA 0.168 4.519 4.350 0.001 0.000 0.263 165 E C 0.092 176.582 176.600 -0.184 0.000 0.995 165 E CA 0.237 56.432 56.400 -0.341 0.000 0.915 165 E CB 0.794 30.332 29.700 -0.270 0.000 0.951 165 E HN 0.420 nan 8.360 nan 0.000 0.449 166 I N -0.257 120.183 120.570 -0.216 0.000 2.577 166 I HA 0.219 4.390 4.170 0.001 0.000 0.305 166 I C 0.996 177.125 176.117 0.019 0.000 0.986 166 I CA -0.627 60.633 61.300 -0.068 0.000 1.189 166 I CB 1.254 39.223 38.000 -0.052 0.000 1.355 166 I HN 0.392 nan 8.210 nan 0.000 0.476 167 N N 2.040 120.765 118.700 0.043 0.000 2.250 167 N HA -0.085 4.656 4.740 0.001 0.000 0.181 167 N C 0.249 175.879 175.510 0.200 0.000 1.017 167 N CA 0.898 54.007 53.050 0.098 0.000 0.866 167 N CB 0.263 38.806 38.487 0.094 0.000 0.985 167 N HN 0.709 nan 8.380 nan 0.000 0.429 168 E N 0.468 120.751 120.200 0.138 0.000 2.110 168 E HA 0.081 4.432 4.350 0.001 0.000 0.300 168 E C -0.866 175.728 176.600 -0.009 0.000 1.278 168 E CA -0.035 56.428 56.400 0.105 0.000 1.365 168 E CB -0.125 29.606 29.700 0.052 0.000 1.283 168 E HN 0.532 nan 8.360 nan 0.000 0.490 169 H N -3.012 115.980 119.070 -0.131 0.000 2.981 169 H HA 0.647 5.204 4.556 0.001 0.000 0.327 169 H C 0.559 175.730 175.328 -0.262 0.000 1.342 169 H CA -0.737 55.115 56.048 -0.327 0.000 1.123 169 H CB 0.977 30.586 29.762 -0.255 0.000 1.851 169 H HN 0.110 nan 8.280 nan 0.000 0.531 170 G N -0.268 108.308 108.800 -0.372 0.000 2.141 170 G HA2 -0.155 3.806 3.960 0.001 0.000 0.231 170 G HA3 -0.155 3.806 3.960 0.001 0.000 0.231 170 G C -0.711 174.140 174.900 -0.081 0.000 0.984 170 G CA 0.315 45.280 45.100 -0.225 0.000 0.660 170 G HN 1.137 nan 8.290 nan 0.000 0.525 171 Y N -3.713 116.424 120.300 -0.271 0.000 2.552 171 Y HA 0.638 5.189 4.550 0.001 0.000 0.337 171 Y C -0.118 175.597 175.900 -0.308 0.000 1.094 171 Y CA -3.418 54.482 58.100 -0.334 0.000 1.028 171 Y CB 0.371 38.656 38.460 -0.292 0.000 1.321 171 Y HN 0.110 nan 8.280 nan 0.000 0.456 172 W N 2.726 124.060 121.300 0.056 0.000 2.264 172 W HA 0.420 5.081 4.660 0.001 0.000 0.331 172 W C 1.116 177.657 176.519 0.036 0.000 1.364 172 W CA 1.455 58.791 57.345 -0.015 0.000 1.253 172 W CB 0.627 30.062 29.460 -0.041 0.000 1.215 172 W HN 1.172 nan 8.180 nan 0.000 0.561 173 G N 0.289 109.207 108.800 0.197 0.000 2.213 173 G HA2 -0.406 3.554 3.960 0.001 0.000 0.226 173 G HA3 -0.406 3.554 3.960 0.001 0.000 0.226 173 G C 1.259 176.170 174.900 0.018 0.000 0.992 173 G CA 0.311 45.495 45.100 0.141 0.000 0.632 173 G HN 0.694 nan 8.290 nan 0.000 0.511 174 S N 0.083 115.588 115.700 -0.325 0.000 2.402 174 S HA 0.007 4.478 4.470 0.001 0.000 0.229 174 S C 2.345 176.859 174.600 -0.143 0.000 1.021 174 S CA 1.725 59.609 58.200 -0.528 0.000 0.974 174 S CB -0.345 62.165 63.200 -1.151 0.000 0.800 174 S HN 0.876 nan 8.310 nan 0.000 0.484 175 M N 1.843 121.427 119.600 -0.027 0.000 2.082 175 M HA -0.186 4.295 4.480 0.001 0.000 0.258 175 M C 2.539 178.991 176.300 0.255 0.000 1.069 175 M CA 2.071 57.443 55.300 0.120 0.000 1.102 175 M CB -0.286 32.413 32.600 0.164 0.000 1.336 175 M HN 0.418 nan 8.290 nan 0.000 0.404 176 R N 0.257 120.879 120.500 0.204 0.000 2.091 176 R HA -0.190 4.150 4.340 0.001 0.000 0.238 176 R C 1.673 178.112 176.300 0.231 0.000 1.136 176 R CA 2.317 58.541 56.100 0.207 0.000 0.959 176 R CB -0.382 29.961 30.300 0.072 0.000 0.856 176 R HN 0.586 nan 8.270 nan 0.000 0.437 177 E N -0.324 119.957 120.200 0.134 0.000 2.338 177 E HA -0.126 4.225 4.350 0.001 0.000 0.197 177 E C 1.922 178.566 176.600 0.073 0.000 1.007 177 E CA 0.590 57.044 56.400 0.091 0.000 0.849 177 E CB 0.101 29.852 29.700 0.084 0.000 0.774 177 E HN 0.378 nan 8.360 nan 0.000 0.506 178 R N 0.010 120.554 120.500 0.073 0.000 2.240 178 R HA 0.044 4.385 4.340 0.001 0.000 0.203 178 R C 0.048 176.301 176.300 -0.079 0.000 1.011 178 R CA 0.086 56.170 56.100 -0.026 0.000 1.007 178 R CB 0.067 30.317 30.300 -0.083 0.000 0.911 178 R HN 0.030 nan 8.270 nan 0.000 0.468 179 F N 1.809 121.720 119.950 -0.065 0.000 2.502 179 F HA 0.124 4.652 4.527 0.001 0.000 0.371 179 F C -1.320 174.420 175.800 -0.100 0.000 1.083 179 F CA -2.259 55.690 58.000 -0.085 0.000 1.174 179 F CB 0.937 39.902 39.000 -0.058 0.000 1.096 179 F HN -0.173 nan 8.300 nan 0.000 0.545 180 P HA -0.195 nan 4.420 nan 0.000 0.218 180 P C 1.981 179.277 177.300 -0.007 0.000 1.148 180 P CA 1.243 64.319 63.100 -0.040 0.000 0.822 180 P CB 0.200 31.830 31.700 -0.116 0.000 0.784 181 I N -0.250 120.344 120.570 0.040 0.000 2.756 181 I HA -0.196 3.975 4.170 0.001 0.000 0.262 181 I C 1.785 177.875 176.117 -0.045 0.000 1.225 181 I CA 1.130 62.432 61.300 0.004 0.000 1.472 181 I CB -0.180 37.837 38.000 0.029 0.000 1.094 181 I HN 0.016 nan 8.210 nan 0.000 0.454 182 S N -0.304 115.384 115.700 -0.021 0.000 2.500 182 S HA -0.218 4.253 4.470 0.001 0.000 0.239 182 S C 1.697 176.215 174.600 -0.137 0.000 0.989 182 S CA 0.772 58.919 58.200 -0.089 0.000 0.951 182 S CB -0.374 62.816 63.200 -0.016 0.000 0.759 182 S HN 0.591 nan 8.310 nan 0.000 0.523 183 Q N 0.891 120.631 119.800 -0.099 0.000 2.226 183 Q HA -0.057 4.284 4.340 0.001 0.000 0.204 183 Q C 1.826 177.735 176.000 -0.152 0.000 0.975 183 Q CA 1.672 57.410 55.803 -0.109 0.000 0.866 183 Q CB -0.180 28.512 28.738 -0.076 0.000 0.915 183 Q HN 0.960 nan 8.270 nan 0.000 0.440 184 T N -4.568 109.883 114.554 -0.171 0.000 3.080 184 T HA 0.123 4.474 4.350 0.001 0.000 0.280 184 T C -0.280 174.262 174.700 -0.263 0.000 0.926 184 T CA -0.436 61.549 62.100 -0.192 0.000 0.883 184 T CB 0.704 69.506 68.868 -0.111 0.000 1.194 184 T HN -0.074 nan 8.240 nan 0.000 0.541 185 D N -0.628 119.597 120.400 -0.291 0.000 2.896 185 D HA 0.314 4.955 4.640 0.001 0.000 0.241 185 D C -0.608 175.521 176.300 -0.286 0.000 1.188 185 D CA -0.725 53.128 54.000 -0.245 0.000 0.879 185 D CB 1.582 42.325 40.800 -0.095 0.000 1.553 185 D HN 0.190 nan 8.370 nan 0.000 0.515 186 W N 3.149 124.425 121.300 -0.038 0.000 2.699 186 W HA 0.114 4.775 4.660 0.001 0.000 0.249 186 W C 1.414 177.880 176.519 -0.088 0.000 1.280 186 W CA -0.215 57.096 57.345 -0.055 0.000 1.345 186 W CB -0.182 29.256 29.460 -0.036 0.000 1.128 186 W HN 0.387 nan 8.180 nan 0.000 0.642 187 M N 1.074 120.740 119.600 0.110 0.000 2.249 187 M HA -0.313 4.167 4.480 0.001 0.000 0.198 187 M C 0.286 176.622 176.300 0.060 0.000 0.394 187 M CA 0.677 55.987 55.300 0.016 0.000 0.427 187 M CB -1.678 30.830 32.600 -0.153 0.000 1.307 187 M HN 0.209 nan 8.290 nan 0.000 0.924 188 Q N 0.973 120.848 119.800 0.125 0.000 2.313 188 Q HA 0.566 4.907 4.340 0.001 0.000 0.266 188 Q C 0.260 176.313 176.000 0.088 0.000 0.989 188 Q CA 0.293 56.149 55.803 0.088 0.000 0.890 188 Q CB 1.076 29.862 28.738 0.080 0.000 1.200 188 Q HN 0.499 nan 8.270 nan 0.000 0.396 189 A N 3.295 126.168 122.820 0.089 0.000 2.388 189 A HA 0.499 4.820 4.320 0.001 0.000 0.257 189 A C -0.498 177.137 177.584 0.084 0.000 1.095 189 A CA 0.181 52.306 52.037 0.146 0.000 0.791 189 A CB 0.497 19.612 19.000 0.193 0.000 1.029 189 A HN 0.828 nan 8.150 nan 0.000 0.489 190 S N 0.523 116.284 115.700 0.101 0.000 2.570 190 S HA 0.880 5.351 4.470 0.001 0.000 0.270 190 S C -0.023 174.563 174.600 -0.024 0.000 1.149 190 S CA 0.126 58.337 58.200 0.017 0.000 0.837 190 S CB 1.042 64.271 63.200 0.049 0.000 1.124 190 S HN 2.783 nan 8.310 nan 0.000 0.465 191 G N 0.991 109.743 108.800 -0.079 0.000 2.660 191 G HA2 0.215 4.176 3.960 0.001 0.000 0.247 191 G HA3 0.215 4.176 3.960 0.001 0.000 0.247 191 G C -1.456 173.291 174.900 -0.256 0.000 1.328 191 G CA -0.255 44.805 45.100 -0.067 0.000 0.884 191 G HN 1.027 nan 8.290 nan 0.000 0.531 192 E N -1.406 118.721 120.200 -0.122 0.000 2.317 192 E HA 0.626 4.977 4.350 0.001 0.000 0.270 192 E C -0.464 176.144 176.600 0.014 0.000 0.885 192 E CA -0.931 55.378 56.400 -0.151 0.000 0.760 192 E CB 2.179 31.711 29.700 -0.280 0.000 1.227 192 E HN 0.776 nan 8.360 nan 0.000 0.434 193 L N 2.457 123.704 121.223 0.039 0.000 2.369 193 L HA 0.366 4.707 4.340 0.001 0.000 0.279 193 L C -0.882 175.879 176.870 -0.181 0.000 1.108 193 L CA 0.477 55.265 54.840 -0.087 0.000 0.852 193 L CB -0.042 41.764 42.059 -0.423 0.000 1.169 193 L HN 0.427 nan 8.230 nan 0.000 0.452 194 R N 3.539 123.964 120.500 -0.125 0.000 2.561 194 R HA 0.554 4.895 4.340 0.001 0.000 0.297 194 R C -1.189 175.096 176.300 -0.025 0.000 0.969 194 R CA -0.949 55.072 56.100 -0.131 0.000 0.879 194 R CB 2.010 32.229 30.300 -0.136 0.000 1.178 194 R HN 0.385 nan 8.270 nan 0.000 0.445 195 V N 5.229 125.137 119.914 -0.009 0.000 2.521 195 V HA 0.059 4.179 4.120 0.001 0.000 0.286 195 V C 1.352 177.483 176.094 0.062 0.000 1.034 195 V CA 0.314 62.630 62.300 0.026 0.000 1.045 195 V CB 0.569 32.398 31.823 0.010 0.000 0.974 195 V HN 0.802 nan 8.190 nan 0.000 0.480 196 I N 1.896 122.509 120.570 0.070 0.000 4.181 196 I HA 0.721 4.891 4.170 0.001 0.000 0.331 196 I C 0.677 176.831 176.117 0.061 0.000 1.312 196 I CA 0.108 61.452 61.300 0.073 0.000 1.146 196 I CB 0.539 38.585 38.000 0.077 0.000 1.074 196 I HN 0.516 nan 8.210 nan 0.000 0.402 197 A N 0.997 123.855 122.820 0.062 0.000 2.488 197 A HA 0.761 5.082 4.320 0.001 0.000 0.298 197 A C 0.123 177.735 177.584 0.047 0.000 1.044 197 A CA -0.062 52.006 52.037 0.051 0.000 0.693 197 A CB 0.700 19.733 19.000 0.054 0.000 1.272 197 A HN 0.934 nan 8.150 nan 0.000 0.402 198 G N 0.657 109.476 108.800 0.031 0.000 2.741 198 G HA2 0.272 4.233 3.960 0.001 0.000 0.222 198 G HA3 0.272 4.233 3.960 0.001 0.000 0.222 198 G C -0.817 174.092 174.900 0.014 0.000 1.364 198 G CA 0.259 45.373 45.100 0.022 0.000 0.866 198 G HN 1.591 nan 8.290 nan 0.000 0.555 199 D N -0.302 120.100 120.400 0.003 0.000 2.736 199 D HA 0.567 5.208 4.640 0.001 0.000 0.243 199 D C -1.335 174.950 176.300 -0.025 0.000 1.304 199 D CA -1.680 52.314 54.000 -0.011 0.000 0.934 199 D CB 1.805 42.600 40.800 -0.009 0.000 1.382 199 D HN 0.017 nan 8.370 nan 0.000 0.571 200 P HA -0.118 nan 4.420 nan 0.000 0.216 200 P C 1.006 178.267 177.300 -0.065 0.000 1.150 200 P CA 1.519 64.567 63.100 -0.087 0.000 0.843 200 P CB 0.302 31.923 31.700 -0.131 0.000 0.787 201 A N -1.244 121.548 122.820 -0.047 0.000 2.066 201 A HA -0.062 4.258 4.320 0.001 0.000 0.218 201 A C 2.102 179.674 177.584 -0.019 0.000 1.157 201 A CA 1.340 53.357 52.037 -0.033 0.000 0.670 201 A CB -1.105 17.879 19.000 -0.028 0.000 0.804 201 A HN 0.103 nan 8.150 nan 0.000 0.453 202 V N -1.774 118.130 119.914 -0.016 0.000 3.431 202 V HA 0.383 4.504 4.120 0.001 0.000 0.253 202 V C 1.504 177.597 176.094 -0.002 0.000 1.184 202 V CA 0.898 63.194 62.300 -0.007 0.000 1.104 202 V CB -0.792 31.028 31.823 -0.006 0.000 0.799 202 V HN 1.050 nan 8.190 nan 0.000 0.462 203 G N -0.199 108.598 108.800 -0.006 0.000 2.527 203 G HA2 0.297 4.258 3.960 0.001 0.000 0.227 203 G HA3 0.297 4.258 3.960 0.001 0.000 0.227 203 G C 0.574 175.480 174.900 0.011 0.000 1.291 203 G CA -0.463 44.640 45.100 0.005 0.000 0.904 203 G HN 1.670 nan 8.290 nan 0.000 0.577 204 G N -0.542 108.268 108.800 0.015 0.000 2.575 204 G HA2 -0.036 3.925 3.960 0.001 0.000 0.267 204 G HA3 -0.036 3.925 3.960 0.001 0.000 0.267 204 G C 0.228 175.137 174.900 0.014 0.000 1.264 204 G CA 0.902 46.004 45.100 0.004 0.000 0.935 204 G HN 1.403 nan 8.290 nan 0.000 0.568 205 R N -0.539 119.957 120.500 -0.007 0.000 2.265 205 R HA 0.520 4.861 4.340 0.001 0.000 0.314 205 R C -0.461 175.871 176.300 0.054 0.000 1.053 205 R CA -0.392 55.711 56.100 0.005 0.000 0.931 205 R CB 1.388 31.656 30.300 -0.054 0.000 1.024 205 R HN 0.429 nan 8.270 nan 0.000 0.457 206 V N 3.590 123.579 119.914 0.124 0.000 2.709 206 V HA 0.381 4.502 4.120 0.001 0.000 0.308 206 V C -0.411 175.820 176.094 0.228 0.000 1.062 206 V CA -0.883 61.503 62.300 0.144 0.000 0.901 206 V CB 2.280 34.173 31.823 0.117 0.000 1.003 206 V HN 0.427 nan 8.190 nan 0.000 0.425 207 V N 4.616 124.635 119.914 0.174 0.000 2.540 207 V HA 0.615 4.736 4.120 0.001 0.000 0.302 207 V C -0.446 175.753 176.094 0.173 0.000 1.035 207 V CA -0.620 61.795 62.300 0.192 0.000 0.873 207 V CB 2.045 33.951 31.823 0.138 0.000 0.992 207 V HN 0.610 nan 8.190 nan 0.000 0.428 208 V N 4.749 124.800 119.914 0.229 0.000 2.540 208 V HA 0.551 4.672 4.120 0.001 0.000 0.302 208 V C -0.031 176.196 176.094 0.221 0.000 1.035 208 V CA -0.824 61.588 62.300 0.186 0.000 0.873 208 V CB 2.038 33.960 31.823 0.165 0.000 0.992 208 V HN 0.882 nan 8.190 nan 0.000 0.428 209 R N 2.294 122.882 120.500 0.145 0.000 2.368 209 R HA 0.635 4.976 4.340 0.001 0.000 0.302 209 R C 0.479 176.883 176.300 0.175 0.000 1.002 209 R CA -0.039 56.144 56.100 0.138 0.000 0.929 209 R CB 1.350 31.706 30.300 0.092 0.000 1.073 209 R HN 0.932 nan 8.270 nan 0.000 0.464 210 G N 1.401 110.338 108.800 0.228 0.000 2.621 210 G HA2 0.244 4.205 3.960 0.001 0.000 0.271 210 G HA3 0.244 4.205 3.960 0.001 0.000 0.271 210 G C -0.880 174.127 174.900 0.178 0.000 1.236 210 G CA -0.397 44.842 45.100 0.232 0.000 0.958 210 G HN 0.832 nan 8.290 nan 0.000 0.512 211 H N -2.553 116.635 119.070 0.196 0.000 2.855 211 H HA 0.569 5.125 4.556 0.001 0.000 0.363 211 H C -1.071 174.374 175.328 0.196 0.000 1.185 211 H CA -1.176 54.968 56.048 0.159 0.000 1.174 211 H CB 0.672 30.509 29.762 0.125 0.000 1.857 211 H HN 0.228 nan 8.280 nan 0.000 0.565 212 D N 1.204 121.814 120.400 0.349 0.000 2.493 212 D HA 0.012 4.653 4.640 0.001 0.000 0.240 212 D C 0.093 176.570 176.300 0.296 0.000 1.142 212 D CA 0.726 54.886 54.000 0.266 0.000 0.872 212 D CB -0.081 40.840 40.800 0.202 0.000 1.173 212 D HN 0.618 nan 8.370 nan 0.000 0.467 213 N N 1.060 119.873 118.700 0.188 0.000 2.754 213 N HA -0.215 4.525 4.740 0.001 0.000 0.248 213 N C -0.159 175.425 175.510 0.124 0.000 1.093 213 N CA 0.365 53.483 53.050 0.112 0.000 0.699 213 N CB -1.392 37.145 38.487 0.083 0.000 1.016 213 N HN 0.541 nan 8.380 nan 0.000 0.552 214 I N 0.542 121.175 120.570 0.104 0.000 2.872 214 I HA 0.048 4.218 4.170 0.001 0.000 0.291 214 I C 1.174 177.363 176.117 0.119 0.000 1.216 214 I CA 0.433 61.821 61.300 0.146 0.000 1.424 214 I CB 0.453 38.575 38.000 0.203 0.000 1.351 214 I HN 0.265 nan 8.210 nan 0.000 0.592 215 A N 7.011 129.924 122.820 0.155 0.000 2.355 215 A HA 0.782 5.103 4.320 0.001 0.000 0.324 215 A C -1.117 176.593 177.584 0.211 0.000 1.117 215 A CA -0.494 51.574 52.037 0.051 0.000 0.785 215 A CB 1.535 20.544 19.000 0.014 0.000 1.254 215 A HN 0.551 nan 8.150 nan 0.000 0.453 216 L N 2.496 123.807 121.223 0.146 0.000 2.381 216 L HA 0.747 5.088 4.340 0.001 0.000 0.274 216 L C -1.087 175.853 176.870 0.117 0.000 0.988 216 L CA -0.401 54.529 54.840 0.151 0.000 0.824 216 L CB 1.405 43.638 42.059 0.291 0.000 1.263 216 L HN 0.699 nan 8.230 nan 0.000 0.410 217 I N 4.814 125.440 120.570 0.094 0.000 2.404 217 I HA 0.561 4.732 4.170 0.001 0.000 0.293 217 I C -0.828 175.363 176.117 0.124 0.000 0.992 217 I CA -0.668 60.667 61.300 0.058 0.000 1.149 217 I CB 0.946 38.926 38.000 -0.033 0.000 1.315 217 I HN 0.866 nan 8.210 nan 0.000 0.446 218 R N 5.773 126.370 120.500 0.161 0.000 2.337 218 R HA 0.463 4.804 4.340 0.001 0.000 0.319 218 R C -1.529 174.849 176.300 0.130 0.000 0.954 218 R CA -0.317 55.921 56.100 0.230 0.000 0.840 218 R CB 1.423 31.894 30.300 0.285 0.000 1.164 218 R HN 0.652 nan 8.270 nan 0.000 0.472 219 S N 2.763 118.536 115.700 0.122 0.000 2.552 219 S HA 0.703 5.173 4.470 0.001 0.000 0.314 219 S C -0.663 173.912 174.600 -0.041 0.000 1.099 219 S CA -0.474 57.720 58.200 -0.010 0.000 1.070 219 S CB 1.475 64.738 63.200 0.104 0.000 0.998 219 S HN 0.812 nan 8.310 nan 0.000 0.474 220 G N 2.695 111.186 108.800 -0.516 0.000 2.537 220 G HA2 0.672 4.633 3.960 0.001 0.000 0.308 220 G HA3 0.672 4.633 3.960 0.001 0.000 0.308 220 G C -1.893 173.041 174.900 0.057 0.000 1.237 220 G CA -0.724 44.249 45.100 -0.212 0.000 0.968 220 G HN 0.584 nan 8.290 nan 0.000 0.481 221 Q N 0.252 120.276 119.800 0.373 0.000 2.285 221 Q HA 0.467 4.808 4.340 0.001 0.000 0.269 221 Q C -1.676 174.573 176.000 0.415 0.000 1.030 221 Q CA -0.708 55.306 55.803 0.352 0.000 0.788 221 Q CB 2.932 31.898 28.738 0.379 0.000 1.266 221 Q HN 0.533 nan 8.270 nan 0.000 0.438 222 D N 1.741 122.298 120.400 0.261 0.000 2.473 222 D HA 0.266 4.906 4.640 0.001 0.000 0.253 222 D C -1.024 175.314 176.300 0.064 0.000 1.233 222 D CA -0.750 53.311 54.000 0.101 0.000 0.908 222 D CB 0.499 41.300 40.800 0.002 0.000 1.170 222 D HN 0.737 nan 8.370 nan 0.000 0.558 223 W N 3.489 124.692 121.300 -0.161 0.000 2.966 223 W HA 0.588 5.249 4.660 0.002 0.000 0.406 223 W C 0.781 177.264 176.519 -0.060 0.000 1.027 223 W CA -0.212 57.041 57.345 -0.153 0.000 1.930 223 W CB -0.104 29.230 29.460 -0.209 0.000 1.144 223 W HN 0.343 nan 8.180 nan 0.000 0.626 224 A N 0.921 123.548 122.820 -0.321 0.000 2.019 224 A HA -0.165 4.156 4.320 0.001 0.000 0.219 224 A C 1.650 179.158 177.584 -0.127 0.000 1.164 224 A CA 1.958 53.819 52.037 -0.292 0.000 0.644 224 A CB -0.399 18.433 19.000 -0.280 0.000 0.805 224 A HN 0.317 nan 8.150 nan 0.000 0.449 225 D N -0.340 120.009 120.400 -0.084 0.000 2.360 225 D HA 0.289 4.930 4.640 0.001 0.000 0.210 225 D C 0.769 177.070 176.300 0.003 0.000 1.047 225 D CA 0.649 54.621 54.000 -0.047 0.000 0.854 225 D CB -0.033 40.726 40.800 -0.069 0.000 0.936 225 D HN 0.397 nan 8.370 nan 0.000 0.514 226 A N 1.257 124.107 122.820 0.050 0.000 2.477 226 A HA 0.125 4.446 4.320 0.001 0.000 0.246 226 A C 0.542 178.178 177.584 0.086 0.000 1.078 226 A CA -0.040 52.052 52.037 0.091 0.000 0.770 226 A CB 0.382 19.484 19.000 0.169 0.000 1.011 226 A HN -0.006 nan 8.150 nan 0.000 0.494 227 E N 1.147 121.388 120.200 0.068 0.000 2.376 227 E HA 0.388 4.739 4.350 0.001 0.000 0.254 227 E C 1.481 178.126 176.600 0.075 0.000 1.213 227 E CA 0.111 56.547 56.400 0.060 0.000 0.945 227 E CB 0.448 30.173 29.700 0.042 0.000 1.057 227 E HN 0.711 nan 8.360 nan 0.000 0.479 228 A N 1.477 124.335 122.820 0.063 0.000 1.892 228 A HA -0.282 4.039 4.320 0.001 0.000 0.218 228 A C 1.464 179.086 177.584 0.063 0.000 1.188 228 A CA 2.247 54.324 52.037 0.066 0.000 0.631 228 A CB -0.686 18.344 19.000 0.051 0.000 0.822 228 A HN 0.630 nan 8.150 nan 0.000 0.447 229 D N -0.861 119.570 120.400 0.051 0.000 2.117 229 D HA -0.149 4.492 4.640 0.001 0.000 0.197 229 D C 1.884 178.216 176.300 0.054 0.000 0.987 229 D CA 1.570 55.596 54.000 0.044 0.000 0.829 229 D CB -0.449 40.370 40.800 0.033 0.000 0.961 229 D HN 0.786 nan 8.370 nan 0.000 0.460 230 E N 0.676 120.917 120.200 0.068 0.000 2.107 230 E HA -0.100 4.251 4.350 0.001 0.000 0.191 230 E C 2.069 178.747 176.600 0.129 0.000 0.982 230 E CA 0.361 56.814 56.400 0.088 0.000 0.809 230 E CB 0.198 29.950 29.700 0.087 0.000 0.756 230 E HN 0.090 nan 8.360 nan 0.000 0.459 231 R N 0.195 120.781 120.500 0.143 0.000 2.103 231 R HA -0.125 4.216 4.340 0.001 0.000 0.242 231 R C 2.599 178.966 176.300 0.112 0.000 1.142 231 R CA 1.719 57.927 56.100 0.180 0.000 0.960 231 R CB -0.267 30.148 30.300 0.193 0.000 0.858 231 R HN 0.108 nan 8.270 nan 0.000 0.439 232 S N 1.104 116.849 115.700 0.074 0.000 2.359 232 S HA -0.117 4.353 4.470 0.001 0.000 0.224 232 S C 1.980 176.589 174.600 0.014 0.000 1.035 232 S CA 1.068 59.287 58.200 0.033 0.000 1.018 232 S CB -0.233 62.984 63.200 0.028 0.000 0.876 232 S HN 0.220 nan 8.310 nan 0.000 0.448 233 L N -0.293 120.953 121.223 0.038 0.000 2.012 233 L HA -0.179 4.162 4.340 0.001 0.000 0.210 233 L C 2.422 179.307 176.870 0.026 0.000 1.073 233 L CA 1.867 56.723 54.840 0.027 0.000 0.748 233 L CB -0.606 41.477 42.059 0.042 0.000 0.891 233 L HN 0.356 nan 8.230 nan 0.000 0.431 234 Y N 0.630 120.906 120.300 -0.041 0.000 2.133 234 Y HA -0.206 4.345 4.550 0.002 0.000 0.287 234 Y C 2.327 178.133 175.900 -0.157 0.000 1.134 234 Y CA 1.548 59.596 58.100 -0.087 0.000 1.133 234 Y CB -0.258 38.137 38.460 -0.108 0.000 0.987 234 Y HN -0.026 nan 8.280 nan 0.000 0.502 235 L N -0.301 120.728 121.223 -0.322 0.000 2.156 235 L HA -0.122 4.219 4.340 0.001 0.000 0.208 235 L C 1.516 178.220 176.870 -0.278 0.000 1.095 235 L CA 1.268 55.861 54.840 -0.412 0.000 0.770 235 L CB -0.333 41.605 42.059 -0.202 0.000 0.914 235 L HN 0.164 nan 8.230 nan 0.000 0.439 236 D N -1.156 119.142 120.400 -0.170 0.000 2.338 236 D HA -0.047 4.593 4.640 0.001 0.000 0.208 236 D C 2.025 178.263 176.300 -0.104 0.000 0.997 236 D CA 0.596 54.532 54.000 -0.108 0.000 0.880 236 D CB 0.369 41.135 40.800 -0.056 0.000 0.980 236 D HN 0.226 nan 8.370 nan 0.000 0.509 237 E N -0.009 120.121 120.200 -0.118 0.000 2.207 237 E HA 0.186 4.537 4.350 0.001 0.000 0.197 237 E C 2.332 178.869 176.600 -0.106 0.000 0.914 237 E CA 0.059 56.408 56.400 -0.085 0.000 0.914 237 E CB 0.369 30.038 29.700 -0.052 0.000 0.893 237 E HN 0.224 nan 8.360 nan 0.000 0.479 238 I N 1.089 121.562 120.570 -0.162 0.000 2.296 238 I HA -0.157 4.014 4.170 0.001 0.000 0.242 238 I C 2.448 178.419 176.117 -0.243 0.000 1.087 238 I CA 0.392 61.608 61.300 -0.142 0.000 1.393 238 I CB -0.079 37.907 38.000 -0.024 0.000 1.093 238 I HN 0.030 nan 8.210 nan 0.000 0.421 239 L N 2.267 123.176 121.223 -0.523 0.000 2.042 239 L HA -0.102 4.239 4.340 0.001 0.000 0.210 239 L C -0.619 176.157 176.870 -0.156 0.000 1.076 239 L CA 2.399 56.981 54.840 -0.430 0.000 0.749 239 L CB -1.699 39.972 42.059 -0.646 0.000 0.893 239 L HN 0.055 nan 8.230 nan 0.000 0.432 240 P HA -0.147 nan 4.420 nan 0.000 0.216 240 P C 1.708 179.000 177.300 -0.014 0.000 1.150 240 P CA 2.212 65.284 63.100 -0.048 0.000 0.837 240 P CB -0.371 31.300 31.700 -0.047 0.000 0.786 241 T N -2.591 111.949 114.554 -0.025 0.000 2.812 241 T HA -0.120 4.231 4.350 0.001 0.000 0.264 241 T C 1.748 176.464 174.700 0.027 0.000 1.042 241 T CA 0.796 62.901 62.100 0.008 0.000 1.140 241 T CB -1.242 67.631 68.868 0.008 0.000 0.870 241 T HN -0.082 nan 8.240 nan 0.000 0.445 242 L N 1.430 122.654 121.223 0.002 0.000 2.017 242 L HA 0.021 4.362 4.340 0.001 0.000 0.208 242 L C 2.737 179.552 176.870 -0.091 0.000 1.073 242 L CA 2.089 56.916 54.840 -0.023 0.000 0.745 242 L CB -1.379 40.670 42.059 -0.017 0.000 0.894 242 L HN 0.292 nan 8.230 nan 0.000 0.432 243 Q N -0.438 119.353 119.800 -0.015 0.000 2.112 243 Q HA -0.194 4.147 4.340 0.001 0.000 0.206 243 Q C 2.255 178.295 176.000 0.067 0.000 0.987 243 Q CA 2.428 58.268 55.803 0.062 0.000 0.858 243 Q CB -0.493 28.325 28.738 0.134 0.000 0.905 243 Q HN 0.617 nan 8.270 nan 0.000 0.420 244 S N -0.606 115.142 115.700 0.080 0.000 2.368 244 S HA -0.108 4.363 4.470 0.001 0.000 0.225 244 S C 1.790 176.508 174.600 0.197 0.000 1.030 244 S CA 1.069 59.343 58.200 0.124 0.000 0.999 244 S CB -0.824 62.437 63.200 0.102 0.000 0.844 244 S HN 0.696 nan 8.310 nan 0.000 0.459 245 G N 1.615 110.541 108.800 0.209 0.000 2.402 245 G HA2 -0.153 3.808 3.960 0.001 0.000 0.216 245 G HA3 -0.153 3.808 3.960 0.001 0.000 0.216 245 G C 1.353 176.425 174.900 0.288 0.000 1.162 245 G CA 0.757 46.091 45.100 0.390 0.000 0.777 245 G HN 0.288 nan 8.290 nan 0.000 0.539 246 M N 1.126 120.758 119.600 0.054 0.000 2.117 246 M HA -0.006 4.475 4.480 0.001 0.000 0.262 246 M C 2.037 178.352 176.300 0.025 0.000 1.065 246 M CA 0.973 56.231 55.300 -0.069 0.000 1.114 246 M CB -1.062 31.326 32.600 -0.353 0.000 1.361 246 M HN 0.093 nan 8.290 nan 0.000 0.408 247 D N -0.076 120.377 120.400 0.088 0.000 2.123 247 D HA -0.171 4.469 4.640 0.001 0.000 0.196 247 D C 1.809 178.154 176.300 0.074 0.000 0.992 247 D CA 1.022 55.077 54.000 0.091 0.000 0.833 247 D CB -0.490 40.381 40.800 0.118 0.000 0.954 247 D HN 0.314 nan 8.370 nan 0.000 0.455 248 F N 1.253 121.224 119.950 0.036 0.000 2.069 248 F HA -0.152 4.376 4.527 0.001 0.000 0.298 248 F C 2.112 177.862 175.800 -0.082 0.000 1.113 248 F CA 1.309 59.327 58.000 0.030 0.000 1.214 248 F CB -0.351 38.730 39.000 0.135 0.000 0.978 248 F HN -0.105 nan 8.300 nan 0.000 0.474 249 L N -0.045 121.069 121.223 -0.182 0.000 2.141 249 L HA -0.153 4.188 4.340 0.001 0.000 0.209 249 L C 2.696 179.317 176.870 -0.415 0.000 1.094 249 L CA 1.290 55.858 54.840 -0.454 0.000 0.763 249 L CB -0.699 41.087 42.059 -0.456 0.000 0.908 249 L HN 0.135 nan 8.230 nan 0.000 0.437 250 R N 0.152 120.502 120.500 -0.250 0.000 2.096 250 R HA -0.157 4.184 4.340 0.001 0.000 0.235 250 R C 1.024 177.201 176.300 -0.206 0.000 1.127 250 R CA 1.715 57.706 56.100 -0.182 0.000 0.968 250 R CB 0.091 30.350 30.300 -0.068 0.000 0.861 250 R HN 0.327 nan 8.270 nan 0.000 0.440 251 D N -1.095 119.158 120.400 -0.244 0.000 2.407 251 D HA 0.074 4.715 4.640 0.001 0.000 0.208 251 D C 0.043 176.166 176.300 -0.296 0.000 1.083 251 D CA 0.294 54.169 54.000 -0.208 0.000 0.844 251 D CB 0.468 41.194 40.800 -0.123 0.000 0.967 251 D HN 0.195 nan 8.370 nan 0.000 0.506 252 N N 0.118 118.514 118.700 -0.508 0.000 2.377 252 N HA 0.095 4.835 4.740 0.001 0.000 0.259 252 N C 1.422 176.605 175.510 -0.546 0.000 1.332 252 N CA -0.028 52.678 53.050 -0.573 0.000 0.877 252 N CB 1.597 39.520 38.487 -0.940 0.000 1.299 252 N HN 0.020 nan 8.380 nan 0.000 0.501 253 G N 2.615 111.140 108.800 -0.459 0.000 2.446 253 G HA2 -0.189 3.772 3.960 0.001 0.000 0.217 253 G HA3 -0.189 3.772 3.960 0.001 0.000 0.217 253 G C -0.766 173.926 174.900 -0.347 0.000 1.168 253 G CA 0.903 45.726 45.100 -0.462 0.000 0.771 253 G HN 0.252 nan 8.290 nan 0.000 0.551 254 P HA -0.037 nan 4.420 nan 0.000 0.218 254 P C 2.057 179.287 177.300 -0.116 0.000 1.148 254 P CA 1.787 64.799 63.100 -0.148 0.000 0.822 254 P CB -0.124 31.517 31.700 -0.099 0.000 0.784 255 A N -0.583 122.167 122.820 -0.117 0.000 2.015 255 A HA -0.094 4.227 4.320 0.001 0.000 0.219 255 A C 1.936 179.533 177.584 0.022 0.000 1.163 255 A CA 2.020 54.039 52.037 -0.030 0.000 0.646 255 A CB -1.261 17.741 19.000 0.003 0.000 0.806 255 A HN 0.242 nan 8.150 nan 0.000 0.448 256 V N -5.423 114.477 119.914 -0.025 0.000 3.477 256 V HA 0.589 4.710 4.120 0.001 0.000 0.297 256 V C 1.149 177.280 176.094 0.061 0.000 1.433 256 V CA 0.607 62.966 62.300 0.099 0.000 1.052 256 V CB -0.490 31.468 31.823 0.224 0.000 0.895 256 V HN 1.443 nan 8.190 nan 0.000 0.438 257 G N -0.063 108.654 108.800 -0.138 0.000 2.130 257 G HA2 -0.258 3.703 3.960 0.001 0.000 0.216 257 G HA3 -0.258 3.703 3.960 0.001 0.000 0.216 257 G C 0.091 174.653 174.900 -0.563 0.000 0.999 257 G CA 0.023 44.993 45.100 -0.216 0.000 0.686 257 G HN 1.014 nan 8.290 nan 0.000 0.515 258 C N 1.440 120.205 119.300 -0.892 0.000 2.225 258 C HA 0.685 5.146 4.460 0.001 0.000 0.328 258 C C 1.865 176.437 174.990 -0.697 0.000 1.187 258 C CA -0.860 57.349 59.018 -1.348 0.000 1.665 258 C CB -1.176 25.489 27.740 -1.791 0.000 2.253 258 C HN 0.360 nan 8.230 nan 0.000 0.497 259 Y N 3.164 123.188 120.300 -0.460 0.000 2.224 259 Y HA 0.078 4.629 4.550 0.001 0.000 0.289 259 Y C 1.824 177.528 175.900 -0.328 0.000 1.146 259 Y CA 1.532 59.443 58.100 -0.314 0.000 1.182 259 Y CB -0.187 38.131 38.460 -0.236 0.000 0.983 259 Y HN 0.676 nan 8.280 nan 0.000 0.524 260 S N -0.553 115.044 115.700 -0.173 0.000 2.566 260 S HA 0.454 4.925 4.470 0.001 0.000 0.273 260 S C -1.663 172.828 174.600 -0.182 0.000 1.157 260 S CA -0.842 57.257 58.200 -0.168 0.000 0.938 260 S CB 0.856 63.970 63.200 -0.142 0.000 1.087 260 S HN 0.243 nan 8.310 nan 0.000 0.474 261 N N 2.408 120.997 118.700 -0.184 0.000 2.410 261 N HA 0.524 5.265 4.740 0.001 0.000 0.287 261 N C -1.304 174.156 175.510 -0.084 0.000 1.044 261 N CA -0.495 52.464 53.050 -0.153 0.000 0.881 261 N CB 1.141 39.488 38.487 -0.232 0.000 1.405 261 N HN 0.587 nan 8.380 nan 0.000 0.490 262 R N 2.245 122.707 120.500 -0.064 0.000 2.599 262 R HA 0.465 4.806 4.340 0.001 0.000 0.295 262 R C -1.399 174.894 176.300 -0.011 0.000 0.963 262 R CA -0.787 55.218 56.100 -0.159 0.000 0.883 262 R CB 1.685 31.788 30.300 -0.327 0.000 1.171 262 R HN 0.366 nan 8.270 nan 0.000 0.450 263 F N 4.295 124.125 119.950 -0.200 0.000 2.403 263 F HA 0.413 4.941 4.527 0.001 0.000 0.355 263 F C -0.641 175.094 175.800 -0.108 0.000 1.119 263 F CA -1.263 56.690 58.000 -0.079 0.000 1.007 263 F CB 1.214 40.220 39.000 0.010 0.000 1.194 263 F HN 0.269 nan 8.300 nan 0.000 0.443 264 V N 3.814 123.615 119.914 -0.189 0.000 2.864 264 V HA 0.767 4.888 4.120 0.001 0.000 0.314 264 V C -1.119 174.817 176.094 -0.263 0.000 1.073 264 V CA -1.021 61.134 62.300 -0.241 0.000 0.956 264 V CB 1.962 33.623 31.823 -0.271 0.000 1.023 264 V HN 0.786 nan 8.190 nan 0.000 0.435 265 R N 2.398 122.833 120.500 -0.107 0.000 2.445 265 R HA 0.515 4.856 4.340 0.001 0.000 0.308 265 R C -0.271 176.095 176.300 0.110 0.000 0.961 265 R CA -0.271 55.800 56.100 -0.048 0.000 0.862 265 R CB 1.133 31.307 30.300 -0.211 0.000 1.144 265 R HN 0.956 nan 8.270 nan 0.000 0.447 266 N N 2.973 121.746 118.700 0.121 0.000 2.441 266 N HA 0.219 4.960 4.740 0.001 0.000 0.251 266 N C -0.407 175.242 175.510 0.233 0.000 1.242 266 N CA 0.308 53.465 53.050 0.180 0.000 0.898 266 N CB 0.509 39.095 38.487 0.165 0.000 1.100 266 N HN 0.505 nan 8.380 nan 0.000 0.443 267 I N -2.505 118.193 120.570 0.213 0.000 2.892 267 I HA 0.592 4.763 4.170 0.001 0.000 0.306 267 I C -0.629 175.545 176.117 0.096 0.000 1.078 267 I CA -1.281 60.121 61.300 0.169 0.000 1.032 267 I CB 2.024 40.117 38.000 0.154 0.000 1.229 267 I HN 0.386 nan 8.210 nan 0.000 0.435 268 D N 2.551 122.980 120.400 0.048 0.000 2.451 268 D HA 0.161 4.802 4.640 0.001 0.000 0.259 268 D C 0.774 177.089 176.300 0.024 0.000 1.201 268 D CA -0.518 53.499 54.000 0.027 0.000 1.028 268 D CB 1.004 41.807 40.800 0.004 0.000 1.095 268 D HN 0.608 nan 8.370 nan 0.000 0.539 269 I N -0.167 120.415 120.570 0.019 0.000 2.567 269 I HA -0.180 3.991 4.170 0.001 0.000 0.257 269 I C 0.885 176.999 176.117 -0.005 0.000 1.184 269 I CA 1.322 62.632 61.300 0.016 0.000 1.451 269 I CB -0.429 37.580 38.000 0.016 0.000 1.089 269 I HN 0.274 nan 8.210 nan 0.000 0.441 270 D N 0.370 120.759 120.400 -0.019 0.000 2.355 270 D HA 0.125 4.766 4.640 0.001 0.000 0.218 270 D C 1.792 178.057 176.300 -0.059 0.000 1.004 270 D CA 1.027 55.005 54.000 -0.038 0.000 0.880 270 D CB 0.076 40.849 40.800 -0.044 0.000 0.911 270 D HN 0.452 nan 8.370 nan 0.000 0.528 271 G N 0.973 109.741 108.800 -0.053 0.000 2.157 271 G HA2 -0.241 3.720 3.960 0.001 0.000 0.248 271 G HA3 -0.241 3.720 3.960 0.001 0.000 0.248 271 G C 0.134 174.898 174.900 -0.227 0.000 0.979 271 G CA -0.403 44.642 45.100 -0.093 0.000 0.650 271 G HN 0.185 nan 8.290 nan 0.000 0.529 272 N N 0.248 118.840 118.700 -0.179 0.000 2.518 272 N HA 0.573 5.314 4.740 0.001 0.000 0.283 272 N C 0.171 175.605 175.510 -0.126 0.000 1.119 272 N CA -0.287 52.615 53.050 -0.246 0.000 0.983 272 N CB 0.442 38.850 38.487 -0.132 0.000 1.139 272 N HN 0.012 nan 8.380 nan 0.000 0.465 273 F N 0.956 120.899 119.950 -0.011 0.000 2.506 273 F HA 0.231 4.759 4.527 0.001 0.000 0.351 273 F C 1.023 176.807 175.800 -0.025 0.000 1.136 273 F CA -0.224 57.776 58.000 -0.000 0.000 1.298 273 F CB 0.185 39.200 39.000 0.025 0.000 1.145 273 F HN 0.095 nan 8.300 nan 0.000 0.593 274 L N 1.733 123.061 121.223 0.175 0.000 2.313 274 L HA 0.399 4.740 4.340 0.001 0.000 0.268 274 L C -0.108 176.644 176.870 -0.196 0.000 1.010 274 L CA -0.985 53.846 54.840 -0.015 0.000 0.814 274 L CB 1.168 43.209 42.059 -0.031 0.000 1.304 274 L HN 0.339 nan 8.230 nan 0.000 0.441 275 D N 2.398 122.522 120.400 -0.460 0.000 2.994 275 D HA 0.434 5.075 4.640 0.001 0.000 0.240 275 D C -0.845 174.550 176.300 -1.508 0.000 1.195 275 D CA 0.311 53.574 54.000 -1.228 0.000 0.957 275 D CB -0.105 39.947 40.800 -1.247 0.000 1.105 275 D HN 0.074 nan 8.370 nan 0.000 0.477 276 L N -0.026 120.728 121.223 -0.782 0.000 2.434 276 L HA 0.494 4.835 4.340 0.001 0.000 0.260 276 L C 0.027 176.971 176.870 0.124 0.000 0.983 276 L CA -0.659 54.038 54.840 -0.238 0.000 0.820 276 L CB 2.212 44.263 42.059 -0.013 0.000 1.361 276 L HN -0.064 nan 8.230 nan 0.000 0.410 277 S N 0.076 116.034 115.700 0.430 0.000 2.638 277 S HA 0.946 5.417 4.470 0.001 0.000 0.274 277 S C -1.417 173.517 174.600 0.557 0.000 1.157 277 S CA -0.801 57.622 58.200 0.372 0.000 0.826 277 S CB 2.170 65.579 63.200 0.348 0.000 1.139 277 S HN 0.681 nan 8.310 nan 0.000 0.474 278 Y N -1.265 119.250 120.300 0.359 0.000 2.677 278 Y HA 0.583 5.134 4.550 0.001 0.000 0.334 278 Y C -1.028 175.131 175.900 0.432 0.000 1.196 278 Y CA -1.146 57.186 58.100 0.385 0.000 1.059 278 Y CB 0.701 39.361 38.460 0.334 0.000 1.315 278 Y HN 0.861 nan 8.280 nan 0.000 0.455 279 N N 1.333 120.361 118.700 0.546 0.000 2.498 279 N HA 0.502 5.242 4.740 0.001 0.000 0.287 279 N C -1.399 174.345 175.510 0.390 0.000 1.097 279 N CA -0.441 52.831 53.050 0.369 0.000 0.973 279 N CB 0.803 39.420 38.487 0.216 0.000 1.153 279 N HN 0.712 nan 8.380 nan 0.000 0.472 280 I N 2.118 122.836 120.570 0.247 0.000 2.390 280 I HA 0.329 4.499 4.170 0.001 0.000 0.283 280 I C 0.293 176.444 176.117 0.057 0.000 1.016 280 I CA -0.721 60.677 61.300 0.163 0.000 1.151 280 I CB 1.755 39.812 38.000 0.096 0.000 1.293 280 I HN 0.495 nan 8.210 nan 0.000 0.458 281 G N 4.242 113.073 108.800 0.052 0.000 2.557 281 G HA2 0.571 4.531 3.960 0.001 0.000 0.310 281 G HA3 0.571 4.531 3.960 0.001 0.000 0.310 281 G C -1.255 173.684 174.900 0.065 0.000 1.328 281 G CA -0.409 44.734 45.100 0.073 0.000 0.945 281 G HN 0.545 nan 8.290 nan 0.000 0.494 282 H N 0.788 119.853 119.070 -0.008 0.000 2.467 282 H HA 0.532 5.089 4.556 0.001 0.000 0.326 282 H C -1.041 174.218 175.328 -0.115 0.000 1.094 282 H CA 0.025 56.128 56.048 0.091 0.000 1.253 282 H CB 1.330 31.124 29.762 0.054 0.000 1.439 282 H HN 0.576 nan 8.280 nan 0.000 0.479 283 W N 0.745 122.068 121.300 0.039 0.000 2.844 283 W HA 0.505 5.165 4.660 0.001 0.000 0.340 283 W C 0.727 177.086 176.519 -0.268 0.000 1.093 283 W CA -0.765 56.471 57.345 -0.182 0.000 1.212 283 W CB 1.476 30.859 29.460 -0.127 0.000 1.422 283 W HN 0.722 nan 8.180 nan 0.000 0.515 284 A N 1.392 123.993 122.820 -0.365 0.000 2.067 284 A HA 0.160 4.480 4.320 0.001 0.000 0.219 284 A C 0.567 178.249 177.584 0.163 0.000 1.158 284 A CA 1.644 53.518 52.037 -0.272 0.000 0.661 284 A CB -0.465 18.298 19.000 -0.395 0.000 0.801 284 A HN 0.604 nan 8.150 nan 0.000 0.452 285 S N -3.351 112.437 115.700 0.147 0.000 2.567 285 S HA 0.412 4.883 4.470 0.001 0.000 0.270 285 S C 0.063 174.691 174.600 0.047 0.000 1.152 285 S CA -0.151 58.119 58.200 0.117 0.000 0.835 285 S CB 0.490 63.739 63.200 0.081 0.000 1.115 285 S HN 0.457 nan 8.310 nan 0.000 0.459 286 L N 1.757 122.960 121.223 -0.033 0.000 2.083 286 L HA -0.021 4.320 4.340 0.001 0.000 0.209 286 L C 2.211 179.003 176.870 -0.129 0.000 1.083 286 L CA 2.754 57.516 54.840 -0.130 0.000 0.752 286 L CB -0.973 40.954 42.059 -0.221 0.000 0.899 286 L HN 0.935 nan 8.230 nan 0.000 0.433 287 D N -1.627 118.731 120.400 -0.071 0.000 2.178 287 D HA -0.262 4.379 4.640 0.001 0.000 0.202 287 D C 1.854 178.121 176.300 -0.055 0.000 0.974 287 D CA 1.146 55.110 54.000 -0.059 0.000 0.841 287 D CB -0.422 40.355 40.800 -0.037 0.000 0.953 287 D HN 0.531 nan 8.370 nan 0.000 0.478 288 Q N -0.170 119.624 119.800 -0.009 0.000 2.124 288 Q HA -0.095 4.246 4.340 0.001 0.000 0.202 288 Q C 2.341 178.271 176.000 -0.117 0.000 0.977 288 Q CA 0.822 56.664 55.803 0.066 0.000 0.850 288 Q CB -0.137 28.735 28.738 0.223 0.000 0.901 288 Q HN 0.230 nan 8.270 nan 0.000 0.429 289 L N 1.112 122.047 121.223 -0.481 0.000 2.046 289 L HA -0.178 4.163 4.340 0.001 0.000 0.208 289 L C 1.771 178.345 176.870 -0.493 0.000 1.077 289 L CA 1.839 55.997 54.840 -1.136 0.000 0.747 289 L CB -0.304 41.041 42.059 -1.189 0.000 0.896 289 L HN 0.135 nan 8.230 nan 0.000 0.432 290 E N -0.745 119.291 120.200 -0.273 0.000 2.058 290 E HA -0.232 4.119 4.350 0.001 0.000 0.194 290 E C 2.202 178.722 176.600 -0.133 0.000 0.997 290 E CA 1.193 57.508 56.400 -0.141 0.000 0.801 290 E CB -0.129 29.526 29.700 -0.074 0.000 0.746 290 E HN 0.398 nan 8.360 nan 0.000 0.450 291 R N 0.094 120.539 120.500 -0.092 0.000 2.081 291 R HA -0.164 4.177 4.340 0.001 0.000 0.235 291 R C 1.935 178.208 176.300 -0.045 0.000 1.131 291 R CA 1.175 57.236 56.100 -0.064 0.000 0.960 291 R CB -0.973 29.332 30.300 0.009 0.000 0.856 291 R HN 0.378 nan 8.270 nan 0.000 0.436 292 W N 2.298 123.513 121.300 -0.142 0.000 2.355 292 W HA -0.247 4.414 4.660 0.001 0.000 0.309 292 W C 2.490 178.928 176.519 -0.135 0.000 1.206 292 W CA 2.521 59.831 57.345 -0.059 0.000 1.284 292 W CB -0.435 29.047 29.460 0.037 0.000 1.145 292 W HN 0.208 nan 8.180 nan 0.000 0.502 293 S N 0.160 115.706 115.700 -0.257 0.000 2.382 293 S HA -0.285 4.185 4.470 0.001 0.000 0.228 293 S C 1.637 175.833 174.600 -0.673 0.000 1.027 293 S CA 1.549 59.402 58.200 -0.578 0.000 0.991 293 S CB -0.925 62.045 63.200 -0.384 0.000 0.823 293 S HN 0.690 nan 8.310 nan 0.000 0.469 294 E N 1.028 120.773 120.200 -0.760 0.000 2.452 294 E HA 0.088 4.439 4.350 0.001 0.000 0.197 294 E C 1.442 177.477 176.600 -0.942 0.000 1.022 294 E CA 0.758 56.342 56.400 -1.360 0.000 0.890 294 E CB 0.046 29.118 29.700 -1.047 0.000 0.918 294 E HN 0.680 nan 8.360 nan 0.000 0.496 295 S N -0.882 114.473 115.700 -0.575 0.000 2.744 295 S HA 0.069 4.540 4.470 0.001 0.000 0.265 295 S C 0.268 174.665 174.600 -0.340 0.000 1.065 295 S CA -0.649 57.309 58.200 -0.403 0.000 1.191 295 S CB -0.309 62.731 63.200 -0.268 0.000 1.150 295 S HN 0.298 nan 8.310 nan 0.000 0.646 296 H N 3.630 122.400 119.070 -0.499 0.000 2.548 296 H HA 0.312 4.868 4.556 0.001 0.000 0.331 296 H C -1.886 173.160 175.328 -0.470 0.000 1.093 296 H CA -1.249 54.505 56.048 -0.491 0.000 1.367 296 H CB 1.901 31.258 29.762 -0.674 0.000 1.455 296 H HN 0.061 nan 8.280 nan 0.000 0.519 297 P HA -0.151 nan 4.420 nan 0.000 0.220 297 P C 1.358 178.508 177.300 -0.249 0.000 1.148 297 P CA 1.424 64.276 63.100 -0.414 0.000 0.803 297 P CB 0.076 31.538 31.700 -0.398 0.000 0.782 298 T N -2.955 111.517 114.554 -0.136 0.000 2.701 298 T HA -0.230 4.121 4.350 0.001 0.000 0.263 298 T C 2.011 176.665 174.700 -0.078 0.000 1.040 298 T CA 1.175 63.284 62.100 0.015 0.000 1.147 298 T CB -1.574 67.446 68.868 0.254 0.000 0.865 298 T HN 0.167 nan 8.240 nan 0.000 0.426 299 H N 1.340 120.123 119.070 -0.478 0.000 2.389 299 H HA 0.122 4.679 4.556 0.001 0.000 0.299 299 H C 2.264 177.494 175.328 -0.163 0.000 1.081 299 H CA 1.169 56.942 56.048 -0.459 0.000 1.345 299 H CB -0.200 28.967 29.762 -0.993 0.000 1.393 299 H HN 0.343 nan 8.280 nan 0.000 0.520 300 L N 0.393 121.468 121.223 -0.248 0.000 2.131 300 L HA -0.165 4.176 4.340 0.001 0.000 0.210 300 L C 2.963 179.846 176.870 0.022 0.000 1.092 300 L CA 1.159 55.929 54.840 -0.116 0.000 0.759 300 L CB -0.384 41.565 42.059 -0.184 0.000 0.903 300 L HN 0.216 nan 8.230 nan 0.000 0.435 301 R N 0.825 121.304 120.500 -0.034 0.000 2.075 301 R HA -0.145 4.196 4.340 0.001 0.000 0.232 301 R C 2.295 178.617 176.300 0.036 0.000 1.126 301 R CA 1.303 57.411 56.100 0.013 0.000 0.963 301 R CB -0.188 30.106 30.300 -0.010 0.000 0.858 301 R HN 0.282 nan 8.270 nan 0.000 0.435 302 I N 0.319 120.882 120.570 -0.011 0.000 2.127 302 I HA -0.311 3.860 4.170 0.001 0.000 0.241 302 I C 2.213 178.359 176.117 0.049 0.000 1.075 302 I CA 1.450 62.745 61.300 -0.008 0.000 1.334 302 I CB -0.411 37.550 38.000 -0.065 0.000 1.040 302 I HN 0.177 nan 8.210 nan 0.000 0.405 303 F N 1.950 121.810 119.950 -0.150 0.000 2.046 303 F HA -0.340 4.187 4.527 0.001 0.000 0.297 303 F C 2.890 178.855 175.800 0.275 0.000 1.123 303 F CA 2.524 60.566 58.000 0.071 0.000 1.199 303 F CB -0.625 38.469 39.000 0.156 0.000 0.972 303 F HN 0.167 nan 8.300 nan 0.000 0.474 304 T N -3.257 111.541 114.554 0.407 0.000 2.821 304 T HA -0.164 4.187 4.350 0.001 0.000 0.267 304 T C 1.884 176.666 174.700 0.136 0.000 1.046 304 T CA 1.780 64.050 62.100 0.283 0.000 1.139 304 T CB -1.186 67.829 68.868 0.244 0.000 0.871 304 T HN 0.296 nan 8.240 nan 0.000 0.454 305 T N 1.500 116.111 114.554 0.095 0.000 2.746 305 T HA 0.030 4.381 4.350 0.001 0.000 0.267 305 T C 1.309 176.006 174.700 -0.006 0.000 1.039 305 T CA 1.257 63.379 62.100 0.037 0.000 1.142 305 T CB -0.622 68.264 68.868 0.030 0.000 0.866 305 T HN 0.442 nan 8.240 nan 0.000 0.444 306 F N 1.451 121.301 119.950 -0.168 0.000 2.095 306 F HA -0.107 4.421 4.527 0.001 0.000 0.298 306 F C 1.641 177.189 175.800 -0.420 0.000 1.104 306 F CA 1.237 59.042 58.000 -0.326 0.000 1.232 306 F CB -0.606 38.095 39.000 -0.499 0.000 0.987 306 F HN 0.111 nan 8.300 nan 0.000 0.475 307 F N 0.527 120.245 119.950 -0.386 0.000 2.293 307 F HA -0.035 4.492 4.527 0.001 0.000 0.300 307 F C 2.652 178.250 175.800 -0.336 0.000 1.086 307 F CA 1.473 59.181 58.000 -0.487 0.000 1.375 307 F CB -0.861 37.925 39.000 -0.357 0.000 1.045 307 F HN -0.074 nan 8.300 nan 0.000 0.516 308 R N 0.746 121.203 120.500 -0.072 0.000 2.081 308 R HA -0.129 4.212 4.340 0.001 0.000 0.235 308 R C 1.893 178.123 176.300 -0.117 0.000 1.131 308 R CA 1.964 58.028 56.100 -0.061 0.000 0.960 308 R CB -0.270 30.014 30.300 -0.026 0.000 0.856 308 R HN 0.303 nan 8.270 nan 0.000 0.436 309 V N -3.061 116.741 119.914 -0.188 0.000 3.660 309 V HA 0.387 4.508 4.120 0.001 0.000 0.276 309 V C 1.890 177.834 176.094 -0.250 0.000 1.317 309 V CA 0.695 62.893 62.300 -0.171 0.000 1.097 309 V CB 0.283 32.040 31.823 -0.110 0.000 0.863 309 V HN 0.269 nan 8.190 nan 0.000 0.438 310 A N 1.362 123.906 122.820 -0.459 0.000 1.986 310 A HA -0.069 4.252 4.320 0.001 0.000 0.220 310 A C 2.405 179.833 177.584 -0.260 0.000 1.171 310 A CA 2.359 54.055 52.037 -0.568 0.000 0.640 310 A CB -0.864 17.593 19.000 -0.905 0.000 0.811 310 A HN 1.117 nan 8.150 nan 0.000 0.451 311 A N -0.936 121.781 122.820 -0.172 0.000 2.067 311 A HA 0.206 4.527 4.320 0.001 0.000 0.219 311 A C 2.080 179.631 177.584 -0.055 0.000 1.158 311 A CA 1.540 53.525 52.037 -0.086 0.000 0.661 311 A CB -0.812 18.152 19.000 -0.060 0.000 0.801 311 A HN 0.790 nan 8.150 nan 0.000 0.452 312 G N -1.070 107.692 108.800 -0.062 0.000 3.042 312 G HA2 0.400 4.360 3.960 0.001 0.000 0.212 312 G HA3 0.400 4.360 3.960 0.001 0.000 0.212 312 G C 0.423 175.318 174.900 -0.008 0.000 1.166 312 G CA -0.271 44.813 45.100 -0.027 0.000 0.767 312 G HN 0.365 nan 8.290 nan 0.000 0.546 313 L N 0.557 121.768 121.223 -0.020 0.000 2.399 313 L HA 0.531 4.872 4.340 0.001 0.000 0.265 313 L C 1.204 178.098 176.870 0.040 0.000 1.089 313 L CA -0.113 54.740 54.840 0.023 0.000 0.802 313 L CB 1.949 44.025 42.059 0.029 0.000 1.180 313 L HN 0.228 nan 8.230 nan 0.000 0.454 314 S N -1.221 114.516 115.700 0.062 0.000 2.842 314 S HA 0.062 4.532 4.470 0.001 0.000 0.240 314 S C 0.990 175.627 174.600 0.062 0.000 0.987 314 S CA -0.567 57.671 58.200 0.063 0.000 1.166 314 S CB 0.074 63.301 63.200 0.045 0.000 0.942 314 S HN 0.446 nan 8.310 nan 0.000 0.403 315 K N 1.280 121.710 120.400 0.050 0.000 2.356 315 K HA 0.440 4.761 4.320 0.001 0.000 0.195 315 K C 0.475 177.088 176.600 0.021 0.000 1.037 315 K CA -0.117 56.184 56.287 0.024 0.000 1.014 315 K CB -0.525 31.985 32.500 0.016 0.000 0.815 315 K HN 0.482 nan 8.250 nan 0.000 0.507 316 L N 2.212 123.473 121.223 0.063 0.000 2.490 316 L HA -0.000 4.341 4.340 0.001 0.000 0.274 316 L C -0.416 176.497 176.870 0.071 0.000 1.201 316 L CA 0.563 55.441 54.840 0.062 0.000 0.869 316 L CB 0.267 42.381 42.059 0.092 0.000 1.123 316 L HN -0.021 nan 8.230 nan 0.000 0.484 317 R N 5.942 126.455 120.500 0.021 0.000 2.288 317 R HA 0.616 4.957 4.340 0.001 0.000 0.326 317 R C -1.281 175.206 176.300 0.312 0.000 0.959 317 R CA -0.448 55.659 56.100 0.012 0.000 0.834 317 R CB 0.952 30.922 30.300 -0.551 0.000 1.157 317 R HN 0.619 nan 8.270 nan 0.000 0.470 318 L N 4.482 126.014 121.223 0.515 0.000 2.362 318 L HA 0.655 4.996 4.340 0.001 0.000 0.271 318 L C -0.923 176.254 176.870 0.512 0.000 1.002 318 L CA -1.144 53.929 54.840 0.390 0.000 0.818 318 L CB 1.315 43.437 42.059 0.106 0.000 1.298 318 L HN 0.609 nan 8.230 nan 0.000 0.420 319 Y N 0.007 120.450 120.300 0.239 0.000 2.713 319 Y HA 0.661 5.212 4.550 0.001 0.000 0.335 319 Y C -1.172 174.752 175.900 0.040 0.000 1.222 319 Y CA -1.201 56.922 58.100 0.039 0.000 1.061 319 Y CB 1.213 39.794 38.460 0.202 0.000 1.314 319 Y HN 0.663 nan 8.280 nan 0.000 0.453 320 H N -0.465 118.511 119.070 -0.156 0.000 3.008 320 H HA 0.739 5.296 4.556 0.001 0.000 0.354 320 H C -1.942 173.355 175.328 -0.051 0.000 1.252 320 H CA -0.946 55.020 56.048 -0.137 0.000 1.117 320 H CB 3.043 32.742 29.762 -0.106 0.000 1.857 320 H HN 0.914 nan 8.280 nan 0.000 0.547 321 E N 1.598 121.972 120.200 0.290 0.000 2.272 321 E HA 0.553 4.904 4.350 0.001 0.000 0.269 321 E C -1.658 175.008 176.600 0.109 0.000 0.877 321 E CA -1.097 55.433 56.400 0.217 0.000 0.755 321 E CB 3.105 32.937 29.700 0.221 0.000 1.192 321 E HN 0.345 nan 8.360 nan 0.000 0.422 322 V N 1.677 121.625 119.914 0.057 0.000 2.709 322 V HA 0.548 4.669 4.120 0.001 0.000 0.308 322 V C -0.639 175.542 176.094 0.145 0.000 1.062 322 V CA -0.671 61.660 62.300 0.051 0.000 0.901 322 V CB 2.018 33.840 31.823 -0.001 0.000 1.003 322 V HN 0.823 nan 8.190 nan 0.000 0.425 323 S N 1.959 117.776 115.700 0.194 0.000 2.570 323 S HA 0.861 5.332 4.470 0.001 0.000 0.286 323 S C -0.559 173.907 174.600 -0.223 0.000 1.099 323 S CA -0.718 57.572 58.200 0.151 0.000 0.913 323 S CB 2.251 65.552 63.200 0.169 0.000 1.085 323 S HN 1.010 nan 8.310 nan 0.000 0.480 324 V N -0.296 119.448 119.914 -0.283 0.000 2.960 324 V HA 0.938 5.059 4.120 0.001 0.000 0.315 324 V C -1.624 174.044 176.094 -0.709 0.000 1.087 324 V CA -0.918 61.007 62.300 -0.627 0.000 0.982 324 V CB 1.212 32.880 31.823 -0.257 0.000 1.039 324 V HN 0.752 nan 8.190 nan 0.000 0.437 325 F N -0.456 119.592 119.950 0.164 0.000 2.601 325 F HA 0.642 5.170 4.527 0.001 0.000 0.309 325 F C -0.240 175.629 175.800 0.116 0.000 1.089 325 F CA -0.960 57.126 58.000 0.143 0.000 0.940 325 F CB 1.024 40.105 39.000 0.136 0.000 1.273 325 F HN 0.454 nan 8.300 nan 0.000 0.450 326 D N 0.729 121.304 120.400 0.292 0.000 2.382 326 D HA 0.297 4.938 4.640 0.001 0.000 0.240 326 D C 1.121 177.541 176.300 0.199 0.000 1.146 326 D CA 0.272 54.394 54.000 0.204 0.000 0.897 326 D CB 1.176 42.067 40.800 0.151 0.000 1.197 326 D HN 0.688 nan 8.370 nan 0.000 0.432 327 A N 1.721 124.639 122.820 0.165 0.000 1.917 327 A HA -0.197 4.124 4.320 0.001 0.000 0.219 327 A C 1.981 179.615 177.584 0.084 0.000 1.182 327 A CA 2.377 54.498 52.037 0.139 0.000 0.633 327 A CB -0.718 18.367 19.000 0.141 0.000 0.819 327 A HN 0.596 nan 8.150 nan 0.000 0.448 328 A N -0.923 121.940 122.820 0.073 0.000 2.119 328 A HA -0.028 4.293 4.320 0.001 0.000 0.217 328 A C 1.142 178.728 177.584 0.004 0.000 1.153 328 A CA 1.347 53.405 52.037 0.035 0.000 0.692 328 A CB -0.216 18.806 19.000 0.038 0.000 0.799 328 A HN 0.405 nan 8.150 nan 0.000 0.458 329 D N 0.220 120.635 120.400 0.026 0.000 2.460 329 D HA 0.162 4.802 4.640 0.001 0.000 0.229 329 D C -0.185 176.029 176.300 -0.144 0.000 1.170 329 D CA 0.361 54.355 54.000 -0.010 0.000 0.827 329 D CB 0.209 41.064 40.800 0.093 0.000 0.973 329 D HN 0.579 nan 8.370 nan 0.000 0.496 330 Q N 0.562 120.245 119.800 -0.195 0.000 2.359 330 Q HA 0.612 4.953 4.340 0.001 0.000 0.274 330 Q C -0.991 174.726 176.000 -0.473 0.000 1.074 330 Q CA -0.687 54.856 55.803 -0.432 0.000 0.810 330 Q CB 3.333 31.841 28.738 -0.383 0.000 1.342 330 Q HN 0.063 nan 8.270 nan 0.000 0.427 331 L N 1.917 122.733 121.223 -0.679 0.000 2.476 331 L HA 0.561 4.902 4.340 0.001 0.000 0.269 331 L C -2.068 174.425 176.870 -0.628 0.000 0.965 331 L CA -0.619 53.940 54.840 -0.468 0.000 0.845 331 L CB 1.203 43.111 42.059 -0.252 0.000 1.259 331 L HN 0.638 nan 8.230 nan 0.000 0.403 332 Y N 3.156 123.439 120.300 -0.028 0.000 2.363 332 Y HA 0.529 5.080 4.550 0.002 0.000 0.325 332 Y C -0.428 175.429 175.900 -0.072 0.000 0.984 332 Y CA -0.730 57.329 58.100 -0.068 0.000 1.248 332 Y CB 1.599 40.081 38.460 0.037 0.000 1.116 332 Y HN 0.501 nan 8.280 nan 0.000 0.470 333 E N 2.922 123.057 120.200 -0.108 0.000 2.222 333 E HA 0.521 4.872 4.350 0.001 0.000 0.267 333 E C -1.631 174.876 176.600 -0.156 0.000 0.884 333 E CA -1.049 55.390 56.400 0.065 0.000 0.764 333 E CB 2.311 32.223 29.700 0.354 0.000 1.169 333 E HN 0.481 nan 8.360 nan 0.000 0.413 334 Y N 1.208 121.702 120.300 0.324 0.000 2.477 334 Y HA 0.520 5.071 4.550 0.001 0.000 0.347 334 Y C -0.191 175.813 175.900 0.175 0.000 0.981 334 Y CA -0.882 57.391 58.100 0.288 0.000 1.033 334 Y CB 1.593 40.129 38.460 0.126 0.000 1.245 334 Y HN 0.328 nan 8.280 nan 0.000 0.455 335 I N 2.960 123.714 120.570 0.306 0.000 2.468 335 I HA 0.270 4.441 4.170 0.001 0.000 0.285 335 I C -0.606 175.614 176.117 0.171 0.000 1.039 335 I CA -0.898 60.483 61.300 0.136 0.000 1.074 335 I CB 1.440 39.432 38.000 -0.014 0.000 1.228 335 I HN 0.689 nan 8.210 nan 0.000 0.436 336 N N 2.653 121.416 118.700 0.104 0.000 2.735 336 N HA -0.159 4.582 4.740 0.001 0.000 0.248 336 N C -0.597 174.957 175.510 0.074 0.000 1.083 336 N CA 0.569 53.666 53.050 0.078 0.000 0.703 336 N CB -1.214 37.316 38.487 0.073 0.000 1.005 336 N HN 0.523 nan 8.380 nan 0.000 0.550 337 C N 0.535 119.877 119.300 0.071 0.000 2.398 337 C HA 0.378 4.838 4.460 0.001 0.000 0.364 337 C C 1.241 176.131 174.990 -0.167 0.000 1.219 337 C CA -0.893 58.103 59.018 -0.036 0.000 2.312 337 C CB 0.205 27.954 27.740 0.015 0.000 2.428 337 C HN 0.575 nan 8.230 nan 0.000 0.564 338 H N 0.839 119.725 119.070 -0.307 0.000 2.771 338 H HA 0.188 4.744 4.556 0.002 0.000 0.364 338 H C -2.317 172.840 175.328 -0.285 0.000 1.133 338 H CA -1.330 54.504 56.048 -0.358 0.000 1.423 338 H CB -0.336 29.013 29.762 -0.687 0.000 1.425 338 H HN 0.321 nan 8.280 nan 0.000 0.606 339 P HA -0.010 nan 4.420 nan 0.000 0.228 339 P C 1.182 178.385 177.300 -0.162 0.000 1.151 339 P CA 1.791 64.812 63.100 -0.132 0.000 0.770 339 P CB 0.110 31.770 31.700 -0.067 0.000 0.786 340 G N -1.451 107.341 108.800 -0.014 0.000 3.141 340 G HA2 -0.011 3.949 3.960 0.001 0.000 0.218 340 G HA3 -0.011 3.949 3.960 0.001 0.000 0.218 340 G C 0.212 174.946 174.900 -0.277 0.000 1.170 340 G CA 0.063 45.121 45.100 -0.071 0.000 0.769 340 G HN 0.156 nan 8.290 nan 0.000 0.546 341 T N 1.614 115.792 114.554 -0.626 0.000 2.779 341 T HA 0.461 4.812 4.350 0.001 0.000 0.296 341 T C 1.384 175.711 174.700 -0.621 0.000 0.938 341 T CA 0.555 62.244 62.100 -0.685 0.000 1.119 341 T CB 0.924 69.326 68.868 -0.777 0.000 0.891 341 T HN 0.694 nan 8.240 nan 0.000 0.526 342 G N 4.106 112.634 108.800 -0.453 0.000 2.634 342 G HA2 -0.312 3.648 3.960 0.001 0.000 0.309 342 G HA3 -0.312 3.648 3.960 0.001 0.000 0.309 342 G C 1.011 175.629 174.900 -0.470 0.000 1.265 342 G CA 0.316 45.163 45.100 -0.423 0.000 0.998 342 G HN 0.581 nan 8.290 nan 0.000 0.551 343 M N 0.871 120.168 119.600 -0.504 0.000 2.619 343 M HA 0.233 4.714 4.480 0.001 0.000 0.251 343 M C 2.572 178.567 176.300 -0.508 0.000 1.106 343 M CA 0.656 55.627 55.300 -0.549 0.000 1.086 343 M CB -1.127 31.093 32.600 -0.634 0.000 1.465 343 M HN 0.439 nan 8.290 nan 0.000 0.506 344 L N -0.919 119.906 121.223 -0.663 0.000 2.201 344 L HA -0.164 4.176 4.340 0.001 0.000 0.212 344 L C 2.654 179.310 176.870 -0.356 0.000 1.105 344 L CA 0.849 55.361 54.840 -0.546 0.000 0.775 344 L CB -0.587 41.055 42.059 -0.695 0.000 0.913 344 L HN 0.311 nan 8.230 nan 0.000 0.440 345 R N 0.330 120.631 120.500 -0.332 0.000 2.073 345 R HA -0.164 4.177 4.340 0.001 0.000 0.234 345 R C 1.160 177.352 176.300 -0.180 0.000 1.134 345 R CA 1.940 57.907 56.100 -0.223 0.000 0.952 345 R CB 0.078 30.262 30.300 -0.194 0.000 0.850 345 R HN 0.296 nan 8.270 nan 0.000 0.433 346 D N -0.451 119.828 120.400 -0.202 0.000 2.417 346 D HA 0.164 4.805 4.640 0.001 0.000 0.207 346 D C -0.228 175.956 176.300 -0.194 0.000 1.075 346 D CA 0.220 54.131 54.000 -0.148 0.000 0.851 346 D CB 0.574 41.348 40.800 -0.045 0.000 0.976 346 D HN 0.260 nan 8.370 nan 0.000 0.505 347 A N 1.108 123.775 122.820 -0.255 0.000 2.531 347 A HA 0.336 4.657 4.320 0.001 0.000 0.236 347 A C 0.618 178.120 177.584 -0.136 0.000 1.062 347 A CA -0.245 51.659 52.037 -0.223 0.000 0.760 347 A CB 0.215 19.090 19.000 -0.208 0.000 0.995 347 A HN 0.072 nan 8.150 nan 0.000 0.501 348 V N 1.227 121.069 119.914 -0.119 0.000 2.617 348 V HA 0.753 4.874 4.120 0.001 0.000 0.298 348 V C 0.559 176.659 176.094 0.010 0.000 1.048 348 V CA -0.117 62.153 62.300 -0.049 0.000 0.964 348 V CB 0.864 32.666 31.823 -0.034 0.000 1.004 348 V HN 1.193 nan 8.190 nan 0.000 0.466 349 T N 0.992 115.579 114.554 0.054 0.000 2.788 349 T HA 0.290 4.641 4.350 0.001 0.000 0.287 349 T C 1.027 175.827 174.700 0.168 0.000 1.007 349 T CA 0.309 62.455 62.100 0.076 0.000 1.005 349 T CB 0.890 69.781 68.868 0.038 0.000 1.012 349 T HN 0.799 nan 8.240 nan 0.000 0.530 350 I N 1.252 121.895 120.570 0.121 0.000 2.315 350 I HA -0.032 4.139 4.170 0.001 0.000 0.251 350 I C 2.293 178.377 176.117 -0.055 0.000 1.125 350 I CA 1.800 63.144 61.300 0.074 0.000 1.392 350 I CB -1.012 37.008 38.000 0.033 0.000 1.065 350 I HN 0.857 nan 8.210 nan 0.000 0.424 351 A N -0.928 121.886 122.820 -0.010 0.000 2.275 351 A HA 0.110 4.430 4.320 0.001 0.000 0.212 351 A C 1.845 179.423 177.584 -0.011 0.000 1.201 351 A CA 0.275 52.291 52.037 -0.035 0.000 0.843 351 A CB -0.527 18.462 19.000 -0.018 0.000 0.873 351 A HN 0.548 nan 8.150 nan 0.000 0.492 352 E N 0.024 120.256 120.200 0.053 0.000 2.474 352 E HA 0.063 4.414 4.350 0.001 0.000 0.195 352 E C 0.199 176.885 176.600 0.144 0.000 1.039 352 E CA 0.002 56.451 56.400 0.081 0.000 0.881 352 E CB 0.149 29.896 29.700 0.079 0.000 0.970 352 E HN 0.904 nan 8.360 nan 0.000 0.486 353 H N 0.000 119.068 119.070 -0.003 0.000 2.539 353 H HA 0.000 4.557 4.556 0.001 0.000 0.296 353 H CA 0.000 56.047 56.048 -0.001 0.000 1.023 353 H CB 0.000 29.762 29.762 -0.001 0.000 1.292 353 H HN 0.000 nan 8.280 nan 0.000 0.496