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 3mpr_1_C DATA FIRST_RESID 1 DATA SEQUENCE SYQPTSLTVA SYNLRNANGS DSARGDGWGQ RYPVIAQXVQ YHDFDIFGTQ DATA SEQUENCE ECFLHQLKDX KEALPGYDYI GVGRDDGKDK GEHSAIFYRT DKFDIVEKGD DATA SEQUENCE FWLSETPDVP SKGWDAVLPR ICSWGHFKCK DTGFEFLFFN LHXDHIGKKA DATA SEQUENCE RVESAFLVQE KXKELGRGKN LPAILTGDFN VDQTHQSYDA FVSKGVLCDS DATA SEQUENCE YEKCDYRYAL NGTFNNFDPN SFTESRIDHI FVSPSFHVKR YGVLTDTYRS DATA SEQUENCE VRXXXXXXXX XXXXXXXXXK AYEARTPSDH FPVKVELVFD LEHHHHHH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.462 174.600 -0.230 0.000 1.055 1 S CA 0.000 58.137 58.200 -0.105 0.000 1.107 1 S CB 0.000 63.202 63.200 0.003 0.000 0.593 2 Y N 1.322 121.658 120.300 0.059 0.000 2.388 2 Y HA 0.491 5.041 4.550 -0.000 0.000 0.328 2 Y C 0.227 176.176 175.900 0.082 0.000 0.963 2 Y CA -0.633 57.516 58.100 0.082 0.000 1.240 2 Y CB 1.351 39.865 38.460 0.090 0.000 1.118 2 Y HN 0.501 nan 8.280 nan 0.000 0.484 3 Q N 4.184 124.100 119.800 0.193 0.000 2.340 3 Q HA 0.305 4.645 4.340 -0.000 0.000 0.249 3 Q C -2.325 173.770 176.000 0.159 0.000 0.957 3 Q CA -2.255 53.636 55.803 0.147 0.000 0.882 3 Q CB 0.575 29.377 28.738 0.107 0.000 1.235 3 Q HN 0.391 nan 8.270 nan 0.000 0.439 4 P HA 0.119 nan 4.420 nan 0.000 0.271 4 P C -0.730 176.633 177.300 0.106 0.000 1.218 4 P CA -0.023 63.135 63.100 0.098 0.000 0.780 4 P CB 0.562 32.309 31.700 0.079 0.000 0.901 5 T N 1.408 116.015 114.554 0.088 0.000 2.829 5 T HA 0.445 4.795 4.350 -0.000 0.000 0.280 5 T C -0.341 174.440 174.700 0.136 0.000 0.999 5 T CA -0.433 61.739 62.100 0.121 0.000 0.983 5 T CB 0.717 69.662 68.868 0.129 0.000 0.968 5 T HN 0.156 nan 8.240 nan 0.000 0.446 6 S N 2.874 118.662 115.700 0.147 0.000 2.454 6 S HA 0.690 5.160 4.470 -0.000 0.000 0.306 6 S C -0.726 173.973 174.600 0.164 0.000 1.100 6 S CA -0.755 57.529 58.200 0.141 0.000 1.087 6 S CB 0.572 63.836 63.200 0.107 0.000 1.019 6 S HN 0.462 nan 8.310 nan 0.000 0.480 7 L N 2.231 123.548 121.223 0.157 0.000 2.408 7 L HA 0.537 4.877 4.340 -0.000 0.000 0.268 7 L C -0.436 176.508 176.870 0.123 0.000 0.986 7 L CA -0.623 54.319 54.840 0.170 0.000 0.820 7 L CB 2.421 44.559 42.059 0.131 0.000 1.303 7 L HN 0.493 nan 8.230 nan 0.000 0.411 8 T N 2.703 117.354 114.554 0.160 0.000 2.756 8 T HA 0.516 4.865 4.350 -0.000 0.000 0.290 8 T C -0.203 174.581 174.700 0.140 0.000 0.985 8 T CA -0.451 61.731 62.100 0.137 0.000 0.955 8 T CB 1.344 70.323 68.868 0.185 0.000 0.930 8 T HN 0.396 nan 8.240 nan 0.000 0.451 9 V N 0.666 120.608 119.914 0.048 0.000 3.046 9 V HA 1.083 5.203 4.120 -0.000 0.000 0.316 9 V C -0.472 175.527 176.094 -0.158 0.000 1.104 9 V CA -1.207 61.126 62.300 0.055 0.000 1.006 9 V CB 1.566 33.488 31.823 0.165 0.000 1.058 9 V HN 1.030 nan 8.190 nan 0.000 0.440 10 A N 1.350 124.073 122.820 -0.161 0.000 2.594 10 A HA 0.910 5.230 4.320 -0.000 0.000 0.291 10 A C -0.652 176.914 177.584 -0.029 0.000 1.105 10 A CA -0.212 51.581 52.037 -0.407 0.000 0.694 10 A CB 1.774 19.903 19.000 -1.452 0.000 1.291 10 A HN 1.623 nan 8.150 nan 0.000 0.410 11 S N -0.215 115.453 115.700 -0.053 0.000 2.557 11 S HA 0.702 5.172 4.470 -0.000 0.000 0.291 11 S C -2.162 172.527 174.600 0.147 0.000 1.116 11 S CA -0.278 57.983 58.200 0.103 0.000 0.992 11 S CB 1.062 64.302 63.200 0.067 0.000 1.028 11 S HN 1.093 nan 8.310 nan 0.000 0.484 12 Y N 4.813 125.148 120.300 0.058 0.000 2.298 12 Y HA 0.380 4.929 4.550 -0.000 0.000 0.322 12 Y C -0.745 175.135 175.900 -0.033 0.000 1.138 12 Y CA -1.525 56.597 58.100 0.037 0.000 1.127 12 Y CB 1.100 39.632 38.460 0.119 0.000 1.178 12 Y HN 0.733 nan 8.280 nan 0.000 0.428 13 N N 6.277 124.958 118.700 -0.031 0.000 2.405 13 N HA 0.143 4.883 4.740 -0.000 0.000 0.260 13 N C 0.414 175.729 175.510 -0.326 0.000 1.152 13 N CA 0.218 53.067 53.050 -0.335 0.000 0.948 13 N CB 0.687 38.662 38.487 -0.852 0.000 1.111 13 N HN 0.856 nan 8.380 nan 0.000 0.485 14 L N 2.357 123.399 121.223 -0.303 0.000 2.591 14 L HA 0.173 4.513 4.340 -0.000 0.000 0.228 14 L C 0.453 177.303 176.870 -0.033 0.000 1.133 14 L CA -0.256 54.436 54.840 -0.247 0.000 0.880 14 L CB -0.347 41.643 42.059 -0.116 0.000 1.033 14 L HN 0.583 nan 8.230 nan 0.000 0.450 15 R N 2.905 123.357 120.500 -0.080 0.000 1.383 15 R HA -0.188 4.151 4.340 -0.000 0.000 0.410 15 R C -0.076 176.201 176.300 -0.038 0.000 1.316 15 R CA 0.313 56.423 56.100 0.015 0.000 1.123 15 R CB -1.239 29.168 30.300 0.179 0.000 3.323 15 R HN 0.697 nan 8.270 nan 0.000 0.492 16 N N 3.475 122.109 118.700 -0.109 0.000 2.395 16 N HA 0.187 4.927 4.740 -0.000 0.000 0.246 16 N C -0.263 175.263 175.510 0.026 0.000 1.246 16 N CA 0.389 53.318 53.050 -0.202 0.000 0.879 16 N CB 0.805 39.143 38.487 -0.250 0.000 1.098 16 N HN 0.739 nan 8.380 nan 0.000 0.444 17 A N 2.119 124.965 122.820 0.043 0.000 2.409 17 A HA 0.287 4.607 4.320 -0.000 0.000 0.267 17 A C -0.021 177.726 177.584 0.273 0.000 1.127 17 A CA -0.528 51.614 52.037 0.175 0.000 0.795 17 A CB -0.664 18.398 19.000 0.104 0.000 1.061 17 A HN 0.989 nan 8.150 nan 0.000 0.502 18 N N 0.303 119.138 118.700 0.225 0.000 2.484 18 N HA 0.489 5.229 4.740 -0.000 0.000 0.269 18 N C 0.713 176.303 175.510 0.133 0.000 1.237 18 N CA -0.267 52.887 53.050 0.173 0.000 0.838 18 N CB 0.874 39.466 38.487 0.174 0.000 1.593 18 N HN 0.268 nan 8.380 nan 0.000 0.485 19 G N -0.082 108.774 108.800 0.094 0.000 2.432 19 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.219 19 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.219 19 G C 0.850 175.788 174.900 0.064 0.000 1.135 19 G CA 1.072 46.214 45.100 0.070 0.000 0.767 19 G HN 0.533 nan 8.290 nan 0.000 0.550 20 S N 0.769 116.512 115.700 0.072 0.000 2.355 20 S HA -0.078 4.392 4.470 -0.000 0.000 0.222 20 S C 1.995 176.627 174.600 0.052 0.000 1.031 20 S CA 1.211 59.448 58.200 0.062 0.000 0.993 20 S CB -0.239 63.004 63.200 0.073 0.000 0.859 20 S HN 0.318 nan 8.310 nan 0.000 0.453 21 D N 1.544 121.988 120.400 0.073 0.000 2.117 21 D HA -0.031 4.609 4.640 -0.000 0.000 0.197 21 D C 2.161 178.446 176.300 -0.025 0.000 0.987 21 D CA 1.033 55.044 54.000 0.018 0.000 0.829 21 D CB -0.436 40.416 40.800 0.087 0.000 0.961 21 D HN 0.259 nan 8.370 nan 0.000 0.460 22 S N 0.469 116.191 115.700 0.036 0.000 2.382 22 S HA -0.138 4.332 4.470 -0.000 0.000 0.228 22 S C 2.084 176.688 174.600 0.006 0.000 1.027 22 S CA 1.079 59.299 58.200 0.032 0.000 0.991 22 S CB -0.180 63.062 63.200 0.070 0.000 0.823 22 S HN 0.372 nan 8.310 nan 0.000 0.469 23 A N 1.539 124.365 122.820 0.010 0.000 2.015 23 A HA -0.028 4.292 4.320 -0.000 0.000 0.219 23 A C 2.009 179.584 177.584 -0.015 0.000 1.163 23 A CA 0.942 52.980 52.037 0.003 0.000 0.646 23 A CB -0.290 18.717 19.000 0.011 0.000 0.806 23 A HN 0.410 nan 8.150 nan 0.000 0.448 24 R N -1.426 119.054 120.500 -0.033 0.000 2.317 24 R HA 0.220 4.560 4.340 -0.000 0.000 0.208 24 R C 1.086 177.334 176.300 -0.087 0.000 0.914 24 R CA 0.494 56.561 56.100 -0.055 0.000 1.060 24 R CB 0.017 30.281 30.300 -0.060 0.000 1.015 24 R HN 0.643 nan 8.270 nan 0.000 0.498 25 G N 1.421 110.174 108.800 -0.078 0.000 2.136 25 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.242 25 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.242 25 G C -0.194 174.632 174.900 -0.122 0.000 0.989 25 G CA 0.083 45.139 45.100 -0.074 0.000 0.682 25 G HN 0.343 nan 8.290 nan 0.000 0.522 26 D N 0.864 121.131 120.400 -0.223 0.000 2.892 26 D HA 0.354 4.994 4.640 -0.000 0.000 0.291 26 D C 1.278 177.479 176.300 -0.165 0.000 1.341 26 D CA 0.460 54.227 54.000 -0.387 0.000 0.844 26 D CB 0.294 40.383 40.800 -1.185 0.000 1.093 26 D HN 0.512 nan 8.370 nan 0.000 0.480 27 G N 0.066 108.852 108.800 -0.023 0.000 2.483 27 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.248 27 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.248 27 G C 0.976 175.977 174.900 0.169 0.000 1.248 27 G CA -0.588 44.565 45.100 0.088 0.000 0.838 27 G HN 0.295 nan 8.290 nan 0.000 0.566 28 W N 2.161 123.522 121.300 0.103 0.000 2.318 28 W HA -0.171 4.489 4.660 -0.000 0.000 0.313 28 W C 1.881 178.521 176.519 0.202 0.000 1.221 28 W CA 1.588 59.029 57.345 0.159 0.000 1.266 28 W CB -0.419 29.154 29.460 0.187 0.000 1.150 28 W HN 0.620 nan 8.180 nan 0.000 0.496 29 G N 0.266 109.128 108.800 0.103 0.000 2.462 29 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.220 29 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.220 29 G C 1.471 176.190 174.900 -0.303 0.000 1.121 29 G CA 1.223 46.292 45.100 -0.050 0.000 0.758 29 G HN 0.517 nan 8.290 nan 0.000 0.559 30 Q N -0.363 119.304 119.800 -0.221 0.000 2.250 30 Q HA 0.083 4.423 4.340 -0.000 0.000 0.200 30 Q C 2.655 178.377 176.000 -0.463 0.000 0.941 30 Q CA 0.234 55.870 55.803 -0.279 0.000 0.872 30 Q CB 0.047 28.726 28.738 -0.098 0.000 0.965 30 Q HN 0.433 nan 8.270 nan 0.000 0.480 31 R N -0.279 119.992 120.500 -0.382 0.000 2.080 31 R HA -0.096 4.244 4.340 -0.000 0.000 0.222 31 R C 2.361 178.352 176.300 -0.514 0.000 1.107 31 R CA 1.296 57.172 56.100 -0.373 0.000 0.980 31 R CB -0.457 29.814 30.300 -0.048 0.000 0.879 31 R HN 0.410 nan 8.270 nan 0.000 0.439 32 Y N 1.106 120.914 120.300 -0.821 0.000 2.274 32 Y HA 0.068 4.617 4.550 -0.000 0.000 0.290 32 Y C -1.101 174.489 175.900 -0.517 0.000 1.145 32 Y CA 0.310 57.856 58.100 -0.922 0.000 1.203 32 Y CB -1.600 35.831 38.460 -1.714 0.000 0.984 32 Y HN -0.055 nan 8.280 nan 0.000 0.533 33 P HA -0.146 nan 4.420 nan 0.000 0.218 33 P C 1.905 178.994 177.300 -0.352 0.000 1.149 33 P CA 1.836 64.588 63.100 -0.580 0.000 0.817 33 P CB 0.042 31.361 31.700 -0.634 0.000 0.785 34 V N -0.451 119.226 119.914 -0.397 0.000 2.323 34 V HA -0.207 3.913 4.120 -0.000 0.000 0.244 34 V C 2.335 178.344 176.094 -0.140 0.000 1.041 34 V CA 1.455 63.588 62.300 -0.278 0.000 1.025 34 V CB -1.079 30.509 31.823 -0.393 0.000 0.656 34 V HN 0.043 nan 8.190 nan 0.000 0.451 35 I N 0.809 121.308 120.570 -0.120 0.000 2.151 35 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 35 I C 2.700 178.779 176.117 -0.064 0.000 1.080 35 I CA 1.763 63.063 61.300 0.000 0.000 1.339 35 I CB -0.619 37.359 38.000 -0.036 0.000 1.039 35 I HN 0.311 nan 8.210 nan 0.000 0.409 36 A N -0.150 122.607 122.820 -0.106 0.000 1.902 36 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 36 A C 1.628 179.126 177.584 -0.144 0.000 1.181 36 A CA 1.054 53.015 52.037 -0.128 0.000 0.623 36 A CB -0.492 18.470 19.000 -0.064 0.000 0.818 36 A HN 0.422 nan 8.150 nan 0.000 0.443 40 Q N -0.415 119.227 119.800 -0.263 0.000 2.049 40 Q HA -0.119 4.220 4.340 -0.000 0.000 0.198 40 Q C 1.997 177.940 176.000 -0.095 0.000 0.971 40 Q CA 2.280 58.034 55.803 -0.082 0.000 0.833 40 Q CB -0.062 28.666 28.738 -0.016 0.000 0.896 40 Q HN 0.755 nan 8.270 nan 0.000 0.434 41 Y N 0.496 120.654 120.300 -0.236 0.000 2.242 41 Y HA -0.188 4.362 4.550 -0.000 0.000 0.291 41 Y C 1.301 176.990 175.900 -0.352 0.000 1.137 41 Y CA 1.670 59.594 58.100 -0.293 0.000 1.181 41 Y CB 0.047 38.278 38.460 -0.382 0.000 0.989 41 Y HN 0.174 nan 8.280 nan 0.000 0.527 42 H N 0.181 119.126 119.070 -0.209 0.000 2.533 42 H HA 0.091 4.647 4.556 -0.000 0.000 0.271 42 H C -0.278 174.989 175.328 -0.101 0.000 1.000 42 H CA 0.572 56.505 56.048 -0.192 0.000 1.149 42 H CB -0.147 29.529 29.762 -0.144 0.000 1.375 42 H HN 0.178 nan 8.280 nan 0.000 0.582 43 D N 0.341 120.710 120.400 -0.052 0.000 2.699 43 D HA -0.194 4.446 4.640 -0.000 0.000 0.239 43 D C -0.961 175.544 176.300 0.342 0.000 1.136 43 D CA 0.496 54.557 54.000 0.102 0.000 0.668 43 D CB -1.553 39.282 40.800 0.058 0.000 1.060 43 D HN 0.265 nan 8.370 nan 0.000 0.429 44 F N 1.017 121.062 119.950 0.158 0.000 2.541 44 F HA 0.071 4.598 4.527 -0.000 0.000 0.378 44 F C 1.858 177.901 175.800 0.405 0.000 1.068 44 F CA -0.759 57.373 58.000 0.220 0.000 1.199 44 F CB 0.428 39.473 39.000 0.074 0.000 1.091 44 F HN -0.127 nan 8.300 nan 0.000 0.555 45 D N 2.416 123.131 120.400 0.526 0.000 2.137 45 D HA 0.040 4.680 4.640 -0.000 0.000 0.202 45 D C 0.660 177.296 176.300 0.561 0.000 0.970 45 D CA 1.333 55.642 54.000 0.514 0.000 0.837 45 D CB 0.730 41.831 40.800 0.502 0.000 0.981 45 D HN 0.455 nan 8.370 nan 0.000 0.475 46 I N -0.500 120.302 120.570 0.387 0.000 2.722 46 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 46 I C -2.005 174.202 176.117 0.151 0.000 1.267 46 I CA -0.933 60.416 61.300 0.081 0.000 1.036 46 I CB 1.625 39.247 38.000 -0.630 0.000 1.281 46 I HN -0.196 nan 8.210 nan 0.000 0.423 47 F N 4.827 124.774 119.950 -0.006 0.000 2.608 47 F HA 0.888 5.415 4.527 -0.000 0.000 0.309 47 F C -0.342 175.578 175.800 0.200 0.000 1.103 47 F CA -1.018 57.045 58.000 0.105 0.000 0.954 47 F CB 0.996 40.058 39.000 0.104 0.000 1.267 47 F HN 0.473 nan 8.300 nan 0.000 0.444 48 G N 1.023 110.085 108.800 0.438 0.000 2.356 48 G HA2 0.525 4.485 3.960 -0.000 0.000 0.298 48 G HA3 0.525 4.485 3.960 -0.000 0.000 0.298 48 G C -0.711 174.368 174.900 0.298 0.000 1.145 48 G CA -0.284 45.029 45.100 0.355 0.000 0.850 48 G HN 1.026 nan 8.290 nan 0.000 0.487 49 T N -0.138 114.538 114.554 0.204 0.000 2.932 49 T HA 0.728 5.078 4.350 -0.000 0.000 0.289 49 T C -0.474 174.234 174.700 0.014 0.000 1.039 49 T CA -0.828 61.361 62.100 0.148 0.000 1.024 49 T CB 2.264 71.226 68.868 0.158 0.000 1.090 49 T HN 0.424 nan 8.240 nan 0.000 0.496 50 Q N 0.131 119.875 119.800 -0.092 0.000 2.413 50 Q HA 0.604 4.944 4.340 -0.000 0.000 0.276 50 Q C -0.145 175.730 176.000 -0.207 0.000 1.099 50 Q CA -0.754 54.945 55.803 -0.173 0.000 0.814 50 Q CB 2.053 30.581 28.738 -0.350 0.000 1.379 50 Q HN 0.942 nan 8.270 nan 0.000 0.436 51 E N -1.220 118.872 120.200 -0.179 0.000 4.217 51 E HA -0.187 4.162 4.350 -0.000 0.000 0.365 51 E C -0.855 175.477 176.600 -0.447 0.000 0.647 51 E CA 0.353 56.600 56.400 -0.255 0.000 1.399 51 E CB -1.449 28.122 29.700 -0.216 0.000 1.766 51 E HN 0.629 nan 8.360 nan 0.000 0.394 52 C N 2.010 121.084 119.300 -0.377 0.000 2.632 52 C HA 0.296 4.756 4.460 -0.000 0.000 0.415 52 C C 0.840 175.575 174.990 -0.426 0.000 1.332 52 C CA -0.378 58.349 59.018 -0.485 0.000 1.874 52 C CB -1.009 26.497 27.740 -0.391 0.000 2.596 52 C HN 0.091 nan 8.230 nan 0.000 0.590 53 F N 2.316 122.088 119.950 -0.296 0.000 2.403 53 F HA 0.225 4.751 4.527 -0.000 0.000 0.320 53 F C 1.223 176.853 175.800 -0.283 0.000 1.176 53 F CA -0.574 57.340 58.000 -0.142 0.000 1.206 53 F CB 0.106 39.053 39.000 -0.088 0.000 1.235 53 F HN 0.422 nan 8.300 nan 0.000 0.565 54 L N 1.704 122.998 121.223 0.119 0.000 2.021 54 L HA -0.292 4.048 4.340 -0.000 0.000 0.215 54 L C 2.523 179.346 176.870 -0.077 0.000 1.074 54 L CA 2.469 57.265 54.840 -0.073 0.000 0.760 54 L CB -1.223 40.906 42.059 0.117 0.000 0.889 54 L HN 0.816 nan 8.230 nan 0.000 0.433 55 H N -2.406 116.650 119.070 -0.024 0.000 2.457 55 H HA -0.091 4.465 4.556 -0.000 0.000 0.294 55 H C 1.950 177.230 175.328 -0.080 0.000 1.064 55 H CA 1.429 57.457 56.048 -0.033 0.000 1.330 55 H CB -0.480 29.273 29.762 -0.014 0.000 1.395 55 H HN 0.554 nan 8.280 nan 0.000 0.541 56 Q N 0.473 119.795 119.800 -0.795 0.000 2.123 56 Q HA -0.005 4.335 4.340 -0.000 0.000 0.199 56 Q C 2.326 178.148 176.000 -0.297 0.000 0.966 56 Q CA 1.184 56.541 55.803 -0.744 0.000 0.845 56 Q CB 0.101 28.048 28.738 -1.319 0.000 0.907 56 Q HN 0.522 nan 8.270 nan 0.000 0.439 57 L N 0.598 121.618 121.223 -0.339 0.000 2.083 57 L HA -0.202 4.138 4.340 -0.000 0.000 0.209 57 L C 2.487 179.318 176.870 -0.065 0.000 1.083 57 L CA 1.178 55.839 54.840 -0.299 0.000 0.752 57 L CB -0.363 41.223 42.059 -0.788 0.000 0.899 57 L HN 0.160 nan 8.230 nan 0.000 0.433 58 K N 0.105 120.487 120.400 -0.031 0.000 2.026 58 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 58 K C 0.638 177.266 176.600 0.047 0.000 1.048 58 K CA 1.023 57.352 56.287 0.071 0.000 0.929 58 K CB 0.043 32.587 32.500 0.073 0.000 0.713 58 K HN 0.184 nan 8.250 nan 0.000 0.439 62 E N 0.946 121.231 120.200 0.142 0.000 2.118 62 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 62 E C 1.314 177.985 176.600 0.118 0.000 0.992 62 E CA 1.448 57.918 56.400 0.116 0.000 0.804 62 E CB 0.000 29.760 29.700 0.100 0.000 0.741 62 E HN 0.408 nan 8.360 nan 0.000 0.458 63 A N 0.374 123.268 122.820 0.123 0.000 2.208 63 A HA 0.117 4.437 4.320 -0.000 0.000 0.209 63 A C 1.027 178.657 177.584 0.077 0.000 1.161 63 A CA 0.192 52.297 52.037 0.114 0.000 0.782 63 A CB 0.119 19.219 19.000 0.167 0.000 0.816 63 A HN 0.228 nan 8.150 nan 0.000 0.477 64 L N 1.654 122.941 121.223 0.107 0.000 2.556 64 L HA 0.270 4.610 4.340 -0.000 0.000 0.243 64 L C -2.606 174.430 176.870 0.277 0.000 1.331 64 L CA -1.909 53.017 54.840 0.143 0.000 0.927 64 L CB 1.327 43.376 42.059 -0.017 0.000 1.219 64 L HN 0.022 nan 8.230 nan 0.000 0.490 65 P HA 0.054 nan 4.420 nan 0.000 0.264 65 P C 0.950 178.372 177.300 0.203 0.000 1.193 65 P CA 0.999 64.200 63.100 0.168 0.000 0.763 65 P CB 1.222 32.988 31.700 0.110 0.000 0.810 66 G N 1.719 110.600 108.800 0.134 0.000 2.195 66 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.224 66 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.224 66 G C -0.428 174.426 174.900 -0.078 0.000 0.990 66 G CA -0.393 44.723 45.100 0.026 0.000 0.639 66 G HN 0.492 nan 8.290 nan 0.000 0.514 67 Y N 0.631 120.959 120.300 0.047 0.000 2.457 67 Y HA 0.710 5.260 4.550 -0.000 0.000 0.333 67 Y C 0.267 176.105 175.900 -0.104 0.000 1.119 67 Y CA -0.659 57.451 58.100 0.016 0.000 1.143 67 Y CB 1.907 40.501 38.460 0.223 0.000 1.230 67 Y HN 0.102 nan 8.280 nan 0.000 0.469 68 D N 0.035 120.272 120.400 -0.273 0.000 2.585 68 D HA 0.368 5.008 4.640 -0.000 0.000 0.254 68 D C -1.633 174.388 176.300 -0.464 0.000 1.067 68 D CA -0.398 53.372 54.000 -0.384 0.000 1.090 68 D CB 2.001 42.500 40.800 -0.501 0.000 1.408 68 D HN 0.434 nan 8.370 nan 0.000 0.554 69 Y N -0.948 119.058 120.300 -0.491 0.000 2.588 69 Y HA 0.683 5.233 4.550 -0.000 0.000 0.343 69 Y C -0.925 174.828 175.900 -0.245 0.000 1.065 69 Y CA -1.131 56.610 58.100 -0.598 0.000 1.038 69 Y CB 0.942 38.545 38.460 -1.429 0.000 1.297 69 Y HN 0.340 nan 8.280 nan 0.000 0.467 70 I N 0.110 120.686 120.570 0.010 0.000 2.892 70 I HA 1.082 5.252 4.170 -0.000 0.000 0.306 70 I C -0.130 176.009 176.117 0.037 0.000 1.078 70 I CA -1.231 60.044 61.300 -0.042 0.000 1.032 70 I CB 2.253 40.179 38.000 -0.124 0.000 1.229 70 I HN 1.224 nan 8.210 nan 0.000 0.435 71 G N 2.544 111.342 108.800 -0.004 0.000 2.535 71 G HA2 0.353 4.313 3.960 -0.000 0.000 0.662 71 G HA3 0.353 4.313 3.960 -0.000 0.000 0.662 71 G C -1.173 173.805 174.900 0.130 0.000 1.417 71 G CA -0.359 44.746 45.100 0.009 0.000 0.866 71 G HN 1.481 nan 8.290 nan 0.000 0.647 72 V N 0.410 120.333 119.914 0.014 0.000 3.093 72 V HA 1.018 5.138 4.120 -0.000 0.000 0.320 72 V C 1.096 177.017 176.094 -0.288 0.000 1.093 72 V CA -0.082 62.227 62.300 0.016 0.000 1.016 72 V CB 1.638 33.448 31.823 -0.021 0.000 1.096 72 V HN 2.233 nan 8.190 nan 0.000 0.452 73 G N 1.005 109.518 108.800 -0.478 0.000 2.441 73 G HA2 0.298 4.258 3.960 -0.000 0.000 0.243 73 G HA3 0.298 4.258 3.960 -0.000 0.000 0.243 73 G C 0.702 175.493 174.900 -0.183 0.000 1.281 73 G CA -0.002 44.691 45.100 -0.678 0.000 0.854 73 G HN 1.213 nan 8.290 nan 0.000 0.560 74 R N 0.503 120.927 120.500 -0.126 0.000 2.235 74 R HA 0.008 4.348 4.340 -0.000 0.000 0.213 74 R C 0.623 177.141 176.300 0.363 0.000 1.059 74 R CA 1.210 57.395 56.100 0.142 0.000 0.997 74 R CB 0.040 30.373 30.300 0.056 0.000 0.884 74 R HN 0.395 nan 8.270 nan 0.000 0.462 75 D N 1.562 122.067 120.400 0.173 0.000 2.120 75 D HA -0.109 4.531 4.640 -0.000 0.000 0.202 75 D C 0.867 177.222 176.300 0.093 0.000 0.972 75 D CA 1.627 55.702 54.000 0.125 0.000 0.837 75 D CB -0.007 40.844 40.800 0.086 0.000 0.989 75 D HN 0.550 nan 8.370 nan 0.000 0.469 76 D N -2.377 118.093 120.400 0.117 0.000 2.520 76 D HA 0.180 4.820 4.640 -0.000 0.000 0.223 76 D C 1.375 177.764 176.300 0.149 0.000 1.186 76 D CA 0.549 54.592 54.000 0.071 0.000 0.821 76 D CB 0.184 41.010 40.800 0.044 0.000 1.072 76 D HN 0.177 nan 8.370 nan 0.000 0.518 77 G N 0.760 109.754 108.800 0.323 0.000 2.162 77 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.260 77 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.260 77 G C 0.660 175.665 174.900 0.174 0.000 0.976 77 G CA 1.041 46.380 45.100 0.397 0.000 0.655 77 G HN 0.515 nan 8.290 nan 0.000 0.533 78 K N -1.368 119.101 120.400 0.115 0.000 4.450 78 K HA 0.343 4.663 4.320 -0.000 0.000 0.247 78 K C 0.649 177.313 176.600 0.107 0.000 1.242 78 K CA 0.076 56.417 56.287 0.091 0.000 1.820 78 K CB 0.182 32.727 32.500 0.075 0.000 2.701 78 K HN -0.052 nan 8.250 nan 0.000 0.569 79 D N 0.773 121.241 120.400 0.114 0.000 2.433 79 D HA 0.113 4.753 4.640 -0.000 0.000 0.211 79 D C -0.480 175.923 176.300 0.172 0.000 1.114 79 D CA 0.378 54.486 54.000 0.179 0.000 0.837 79 D CB 0.609 41.498 40.800 0.149 0.000 0.984 79 D HN 0.050 nan 8.370 nan 0.000 0.505 80 K N 0.780 121.238 120.400 0.098 0.000 2.201 80 K HA 0.513 4.833 4.320 -0.000 0.000 0.278 80 K C 0.605 177.260 176.600 0.092 0.000 1.027 80 K CA -0.152 56.196 56.287 0.103 0.000 0.909 80 K CB 1.703 34.247 32.500 0.073 0.000 1.062 80 K HN 0.077 nan 8.250 nan 0.000 0.465 81 G N 2.079 111.003 108.800 0.205 0.000 2.610 81 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.304 81 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.304 81 G C -0.965 174.060 174.900 0.207 0.000 1.309 81 G CA -0.903 44.346 45.100 0.249 0.000 0.906 81 G HN 0.606 nan 8.290 nan 0.000 0.521 82 E N 0.038 120.243 120.200 0.009 0.000 2.390 82 E HA 0.468 4.818 4.350 -0.000 0.000 0.261 82 E C -0.175 176.335 176.600 -0.150 0.000 1.076 82 E CA -0.009 56.275 56.400 -0.194 0.000 0.905 82 E CB 0.424 29.965 29.700 -0.265 0.000 0.984 82 E HN 0.500 nan 8.360 nan 0.000 0.427 83 H N -0.491 118.474 119.070 -0.175 0.000 2.616 83 H HA 0.266 4.822 4.556 -0.000 0.000 0.353 83 H C -0.581 174.668 175.328 -0.132 0.000 1.170 83 H CA -0.655 55.312 56.048 -0.135 0.000 1.212 83 H CB 1.744 31.418 29.762 -0.146 0.000 1.653 83 H HN 0.219 nan 8.280 nan 0.000 0.537 84 S N 1.201 116.899 115.700 -0.004 0.000 2.560 84 S HA 0.422 4.892 4.470 -0.000 0.000 0.227 84 S C 0.079 174.689 174.600 0.017 0.000 1.280 84 S CA -0.541 57.649 58.200 -0.017 0.000 1.260 84 S CB -0.336 62.827 63.200 -0.062 0.000 1.002 84 S HN 0.757 nan 8.310 nan 0.000 0.509 85 A N 1.654 124.488 122.820 0.024 0.000 2.462 85 A HA 0.535 4.855 4.320 -0.000 0.000 0.243 85 A C 0.018 177.612 177.584 0.016 0.000 1.076 85 A CA -0.065 51.962 52.037 -0.017 0.000 0.773 85 A CB 0.003 18.877 19.000 -0.209 0.000 1.010 85 A HN 0.631 nan 8.150 nan 0.000 0.493 86 I N 2.127 122.686 120.570 -0.017 0.000 2.339 86 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 86 I C -0.930 175.111 176.117 -0.126 0.000 0.994 86 I CA -0.117 61.164 61.300 -0.033 0.000 1.191 86 I CB 1.025 39.036 38.000 0.019 0.000 1.343 86 I HN 0.516 nan 8.210 nan 0.000 0.458 87 F N 6.615 126.323 119.950 -0.404 0.000 2.397 87 F HA 0.529 5.055 4.527 -0.000 0.000 0.331 87 F C -0.115 175.625 175.800 -0.100 0.000 1.090 87 F CA -0.336 57.453 58.000 -0.353 0.000 1.065 87 F CB 1.176 39.613 39.000 -0.938 0.000 1.184 87 F HN 0.321 nan 8.300 nan 0.000 0.499 88 Y N -0.726 119.703 120.300 0.214 0.000 2.581 88 Y HA 0.609 5.159 4.550 -0.000 0.000 0.337 88 Y C -1.067 174.946 175.900 0.187 0.000 1.108 88 Y CA -1.942 56.257 58.100 0.166 0.000 1.033 88 Y CB 0.983 39.384 38.460 -0.098 0.000 1.318 88 Y HN 0.420 nan 8.280 nan 0.000 0.459 89 R N 1.550 122.142 120.500 0.153 0.000 2.316 89 R HA 0.176 4.516 4.340 -0.000 0.000 0.314 89 R C 0.794 177.165 176.300 0.118 0.000 1.069 89 R CA 0.550 56.526 56.100 -0.207 0.000 0.959 89 R CB 1.044 31.211 30.300 -0.222 0.000 0.987 89 R HN 1.030 nan 8.270 nan 0.000 0.446 90 T N -1.831 112.692 114.554 -0.051 0.000 2.962 90 T HA -0.133 4.217 4.350 -0.000 0.000 0.270 90 T C 1.138 175.893 174.700 0.092 0.000 1.088 90 T CA 1.181 63.346 62.100 0.109 0.000 1.127 90 T CB -0.037 68.831 68.868 0.001 0.000 0.883 90 T HN 0.624 nan 8.240 nan 0.000 0.493 91 D N 0.765 121.162 120.400 -0.004 0.000 2.340 91 D HA 0.046 4.686 4.640 -0.000 0.000 0.220 91 D C 1.540 177.789 176.300 -0.084 0.000 1.039 91 D CA 0.214 54.195 54.000 -0.030 0.000 0.866 91 D CB -0.079 40.693 40.800 -0.046 0.000 0.913 91 D HN 0.409 nan 8.370 nan 0.000 0.523 92 K N -1.046 119.263 120.400 -0.153 0.000 2.399 92 K HA 0.199 4.518 4.320 -0.000 0.000 0.196 92 K C -0.251 175.961 176.600 -0.646 0.000 1.117 92 K CA 0.161 56.164 56.287 -0.473 0.000 0.965 92 K CB 0.975 33.023 32.500 -0.753 0.000 0.983 92 K HN 0.039 nan 8.250 nan 0.000 0.531 93 F N 0.861 120.917 119.950 0.175 0.000 2.576 93 F HA 0.343 4.869 4.527 -0.000 0.000 0.313 93 F C -0.261 175.617 175.800 0.130 0.000 1.078 93 F CA -1.314 56.790 58.000 0.175 0.000 0.921 93 F CB 1.673 40.793 39.000 0.200 0.000 1.232 93 F HN -0.256 nan 8.300 nan 0.000 0.459 94 D N 1.831 122.377 120.400 0.243 0.000 2.269 94 D HA 0.492 5.132 4.640 -0.000 0.000 0.244 94 D C -0.494 175.754 176.300 -0.087 0.000 0.992 94 D CA -0.216 53.825 54.000 0.069 0.000 0.894 94 D CB 2.623 43.430 40.800 0.012 0.000 1.248 94 D HN 0.314 nan 8.370 nan 0.000 0.468 95 I N 1.977 122.400 120.570 -0.245 0.000 2.315 95 I HA 0.067 4.237 4.170 -0.000 0.000 0.291 95 I C 1.411 177.290 176.117 -0.397 0.000 1.006 95 I CA -0.517 60.479 61.300 -0.505 0.000 1.265 95 I CB 1.733 39.393 38.000 -0.568 0.000 1.387 95 I HN 0.146 nan 8.210 nan 0.000 0.475 96 V N 4.736 124.359 119.914 -0.486 0.000 2.379 96 V HA 0.035 4.155 4.120 -0.000 0.000 0.243 96 V C 0.718 176.584 176.094 -0.379 0.000 1.035 96 V CA 1.212 63.222 62.300 -0.483 0.000 1.035 96 V CB -0.190 31.096 31.823 -0.895 0.000 0.673 96 V HN 0.823 nan 8.190 nan 0.000 0.457 97 E N -0.136 119.850 120.200 -0.356 0.000 2.412 97 E HA 0.529 4.879 4.350 -0.000 0.000 0.279 97 E C -1.585 174.786 176.600 -0.381 0.000 0.984 97 E CA -0.809 55.466 56.400 -0.208 0.000 0.788 97 E CB 2.205 31.941 29.700 0.059 0.000 1.277 97 E HN 0.421 nan 8.360 nan 0.000 0.455 98 K N 0.722 120.764 120.400 -0.596 0.000 2.556 98 K HA 0.854 5.174 4.320 -0.000 0.000 0.274 98 K C -0.762 175.036 176.600 -1.336 0.000 0.966 98 K CA -0.936 54.686 56.287 -1.109 0.000 0.865 98 K CB 2.178 34.239 32.500 -0.732 0.000 1.444 98 K HN 0.577 nan 8.250 nan 0.000 0.433 99 G N 0.645 108.302 108.800 -1.905 0.000 2.548 99 G HA2 0.545 4.505 3.960 -0.000 0.000 0.301 99 G HA3 0.545 4.505 3.960 -0.000 0.000 0.301 99 G C -2.069 172.373 174.900 -0.763 0.000 1.349 99 G CA -0.707 43.764 45.100 -1.049 0.000 0.792 99 G HN 0.646 nan 8.290 nan 0.000 0.481 100 D N -1.141 119.192 120.400 -0.112 0.000 2.736 100 D HA 0.643 5.283 4.640 -0.000 0.000 0.223 100 D C -1.046 175.342 176.300 0.146 0.000 1.231 100 D CA -0.347 53.593 54.000 -0.100 0.000 0.818 100 D CB 2.352 42.954 40.800 -0.330 0.000 1.587 100 D HN 0.622 nan 8.370 nan 0.000 0.463 101 F N -1.567 118.367 119.950 -0.028 0.000 2.631 101 F HA 0.636 5.162 4.527 -0.000 0.000 0.308 101 F C -1.381 174.377 175.800 -0.070 0.000 1.097 101 F CA -1.212 56.834 58.000 0.077 0.000 0.952 101 F CB 1.157 40.305 39.000 0.248 0.000 1.307 101 F HN 0.216 nan 8.300 nan 0.000 0.450 102 W N 3.234 124.700 121.300 0.277 0.000 2.313 102 W HA 0.467 5.127 4.660 -0.000 0.000 0.328 102 W C -0.507 176.179 176.519 0.278 0.000 1.197 102 W CA -0.859 56.581 57.345 0.158 0.000 1.235 102 W CB 1.796 31.311 29.460 0.091 0.000 1.158 102 W HN 0.466 nan 8.180 nan 0.000 0.578 103 L N 4.599 126.053 121.223 0.384 0.000 2.404 103 L HA 0.083 4.423 4.340 -0.000 0.000 0.277 103 L C 0.505 177.645 176.870 0.450 0.000 1.184 103 L CA 0.399 55.512 54.840 0.455 0.000 1.013 103 L CB -0.822 41.449 42.059 0.354 0.000 1.318 103 L HN 0.336 nan 8.230 nan 0.000 0.435 104 S N -0.220 115.631 115.700 0.251 0.000 2.694 104 S HA 0.284 4.754 4.470 -0.000 0.000 0.273 104 S C 0.253 174.507 174.600 -0.577 0.000 1.180 104 S CA -0.873 57.060 58.200 -0.445 0.000 0.864 104 S CB 1.192 64.268 63.200 -0.206 0.000 1.198 104 S HN 0.306 nan 8.310 nan 0.000 0.499 105 E N 1.241 120.974 120.200 -0.779 0.000 2.347 105 E HA 0.111 4.461 4.350 -0.000 0.000 0.196 105 E C 0.580 177.081 176.600 -0.165 0.000 1.008 105 E CA 1.298 57.447 56.400 -0.419 0.000 0.852 105 E CB -0.018 29.424 29.700 -0.431 0.000 0.783 105 E HN 0.752 nan 8.360 nan 0.000 0.505 106 T N -2.702 111.773 114.554 -0.131 0.000 3.410 106 T HA 0.304 4.654 4.350 -0.000 0.000 0.328 106 T C -2.510 172.228 174.700 0.064 0.000 1.567 106 T CA -1.913 60.162 62.100 -0.041 0.000 1.626 106 T CB 1.069 69.888 68.868 -0.082 0.000 0.939 106 T HN -0.209 nan 8.240 nan 0.000 0.656 107 P HA 0.037 nan 4.420 nan 0.000 0.228 107 P C 0.813 178.385 177.300 0.453 0.000 1.151 107 P CA 0.658 63.972 63.100 0.357 0.000 0.770 107 P CB 0.129 32.012 31.700 0.305 0.000 0.786 108 D N -0.765 119.799 120.400 0.272 0.000 2.347 108 D HA 0.003 4.642 4.640 -0.000 0.000 0.215 108 D C 0.784 177.220 176.300 0.226 0.000 0.976 108 D CA 0.670 54.835 54.000 0.275 0.000 0.884 108 D CB 0.274 41.163 40.800 0.148 0.000 0.915 108 D HN 0.153 nan 8.370 nan 0.000 0.526 109 V N -3.163 116.769 119.914 0.030 0.000 2.925 109 V HA 0.524 4.644 4.120 -0.000 0.000 0.311 109 V C -2.969 172.486 176.094 -1.065 0.000 1.104 109 V CA -2.766 59.300 62.300 -0.391 0.000 0.954 109 V CB 2.122 33.792 31.823 -0.254 0.000 1.022 109 V HN -0.355 nan 8.190 nan 0.000 0.427 110 P HA 0.253 nan 4.420 nan 0.000 0.260 110 P C -0.281 176.485 177.300 -0.891 0.000 1.185 110 P CA 0.856 62.793 63.100 -1.938 0.000 0.763 110 P CB 0.217 31.348 31.700 -0.948 0.000 0.776 111 S N 1.741 117.046 115.700 -0.659 0.000 2.586 111 S HA 0.400 4.870 4.470 -0.000 0.000 0.277 111 S C -1.126 173.415 174.600 -0.098 0.000 1.131 111 S CA -1.252 56.782 58.200 -0.276 0.000 0.848 111 S CB 1.069 64.127 63.200 -0.237 0.000 1.091 111 S HN 0.154 nan 8.310 nan 0.000 0.453 112 K N 0.617 120.972 120.400 -0.075 0.000 2.185 112 K HA 0.593 4.913 4.320 -0.000 0.000 0.271 112 K C 0.412 176.972 176.600 -0.067 0.000 1.013 112 K CA -0.368 55.906 56.287 -0.021 0.000 0.943 112 K CB 0.897 33.383 32.500 -0.022 0.000 0.998 112 K HN 0.784 nan 8.250 nan 0.000 0.468 113 G N 1.675 110.477 108.800 0.004 0.000 2.379 113 G HA2 0.246 4.205 3.960 -0.000 0.000 0.327 113 G HA3 0.246 4.205 3.960 -0.000 0.000 0.327 113 G C -0.150 174.835 174.900 0.142 0.000 1.145 113 G CA -0.598 44.437 45.100 -0.109 0.000 0.905 113 G HN 0.728 nan 8.290 nan 0.000 0.466 114 W N 0.718 122.039 121.300 0.034 0.000 2.350 114 W HA -0.295 4.365 4.660 -0.000 0.000 0.302 114 W C 1.313 177.839 176.519 0.012 0.000 1.425 114 W CA 2.056 59.415 57.345 0.023 0.000 1.371 114 W CB -1.088 28.390 29.460 0.030 0.000 0.895 114 W HN 0.713 nan 8.180 nan 0.000 0.511 115 D N 0.932 121.516 120.400 0.307 0.000 2.395 115 D HA 0.458 5.097 4.640 -0.000 0.000 0.226 115 D C 0.360 176.717 176.300 0.095 0.000 1.146 115 D CA 0.640 54.728 54.000 0.146 0.000 0.830 115 D CB -0.782 40.085 40.800 0.112 0.000 0.958 115 D HN 0.370 nan 8.370 nan 0.000 0.501 116 A N 0.002 122.895 122.820 0.121 0.000 2.351 116 A HA 0.371 4.691 4.320 -0.000 0.000 0.257 116 A C 1.279 178.866 177.584 0.006 0.000 1.087 116 A CA -0.566 51.505 52.037 0.056 0.000 0.798 116 A CB 1.075 20.138 19.000 0.106 0.000 1.033 116 A HN 0.051 nan 8.150 nan 0.000 0.488 117 V N 1.451 121.334 119.914 -0.053 0.000 2.878 117 V HA 0.096 4.216 4.120 -0.000 0.000 0.250 117 V C 0.518 176.603 176.094 -0.014 0.000 1.075 117 V CA 1.158 63.430 62.300 -0.047 0.000 1.096 117 V CB -0.776 30.991 31.823 -0.093 0.000 0.724 117 V HN 0.600 nan 8.190 nan 0.000 0.467 118 L N 0.541 121.760 121.223 -0.007 0.000 2.371 118 L HA 0.490 4.830 4.340 -0.000 0.000 0.262 118 L C -2.623 174.279 176.870 0.053 0.000 1.006 118 L CA -2.019 52.835 54.840 0.024 0.000 0.818 118 L CB 2.608 44.687 42.059 0.033 0.000 1.354 118 L HN -0.083 nan 8.230 nan 0.000 0.415 119 P HA 0.117 nan 4.420 nan 0.000 0.269 119 P C -1.314 176.101 177.300 0.193 0.000 1.209 119 P CA -0.232 62.973 63.100 0.176 0.000 0.776 119 P CB 0.591 32.405 31.700 0.190 0.000 0.876 120 R N 2.554 123.200 120.500 0.243 0.000 2.532 120 R HA 0.545 4.885 4.340 -0.000 0.000 0.297 120 R C -0.388 175.887 176.300 -0.043 0.000 0.984 120 R CA -0.929 55.219 56.100 0.081 0.000 0.884 120 R CB 1.849 32.182 30.300 0.056 0.000 1.182 120 R HN 0.566 nan 8.270 nan 0.000 0.442 121 I N 1.541 121.964 120.570 -0.245 0.000 2.412 121 I HA 0.314 4.484 4.170 -0.000 0.000 0.296 121 I C -0.536 175.324 176.117 -0.428 0.000 0.987 121 I CA -0.661 60.290 61.300 -0.581 0.000 1.180 121 I CB 1.389 38.954 38.000 -0.725 0.000 1.340 121 I HN 0.616 nan 8.210 nan 0.000 0.455 122 C N 6.494 125.433 119.300 -0.602 0.000 2.298 122 C HA 0.654 5.114 4.460 -0.000 0.000 0.323 122 C C 0.056 174.795 174.990 -0.418 0.000 1.284 122 C CA -0.196 58.510 59.018 -0.520 0.000 1.577 122 C CB -0.023 27.213 27.740 -0.840 0.000 2.249 122 C HN 0.815 nan 8.230 nan 0.000 0.497 123 S N 6.219 121.824 115.700 -0.158 0.000 2.565 123 S HA 0.842 5.312 4.470 -0.000 0.000 0.290 123 S C -0.818 173.841 174.600 0.097 0.000 1.150 123 S CA -0.462 57.676 58.200 -0.103 0.000 1.058 123 S CB 0.824 63.956 63.200 -0.114 0.000 1.032 123 S HN 0.907 nan 8.310 nan 0.000 0.510 124 W N 0.088 121.332 121.300 -0.093 0.000 3.118 124 W HA 0.760 5.420 4.660 -0.000 0.000 0.328 124 W C -0.830 175.564 176.519 -0.209 0.000 1.239 124 W CA -1.288 55.942 57.345 -0.193 0.000 1.176 124 W CB 1.142 30.290 29.460 -0.520 0.000 1.433 124 W HN 0.852 nan 8.180 nan 0.000 0.562 125 G N 0.393 109.225 108.800 0.054 0.000 2.620 125 G HA2 0.446 4.406 3.960 -0.000 0.000 0.301 125 G HA3 0.446 4.406 3.960 -0.000 0.000 0.301 125 G C -2.249 172.571 174.900 -0.134 0.000 1.347 125 G CA -0.996 43.880 45.100 -0.373 0.000 0.971 125 G HN 0.840 nan 8.290 nan 0.000 0.488 126 H N 1.477 120.329 119.070 -0.364 0.000 2.641 126 H HA 0.555 5.111 4.556 -0.000 0.000 0.295 126 H C -0.873 174.071 175.328 -0.640 0.000 1.070 126 H CA -0.690 55.176 56.048 -0.303 0.000 1.257 126 H CB 0.421 30.134 29.762 -0.081 0.000 1.393 126 H HN 0.215 nan 8.280 nan 0.000 0.464 127 F N 3.392 123.094 119.950 -0.413 0.000 2.440 127 F HA 0.366 4.893 4.527 -0.000 0.000 0.328 127 F C 0.119 175.660 175.800 -0.432 0.000 1.070 127 F CA -0.786 56.854 58.000 -0.599 0.000 1.011 127 F CB 1.650 40.015 39.000 -1.060 0.000 1.226 127 F HN 0.397 nan 8.300 nan 0.000 0.491 128 K N 1.730 122.145 120.400 0.025 0.000 2.507 128 K HA 0.484 4.804 4.320 -0.000 0.000 0.252 128 K C -1.575 175.208 176.600 0.304 0.000 0.943 128 K CA -0.573 55.782 56.287 0.112 0.000 0.808 128 K CB 1.200 33.717 32.500 0.029 0.000 1.142 128 K HN 0.754 nan 8.250 nan 0.000 0.426 129 C N 4.512 124.053 119.300 0.401 0.000 2.648 129 C HA 0.091 4.551 4.460 -0.000 0.000 0.415 129 C C 1.682 176.771 174.990 0.165 0.000 1.366 129 C CA -0.337 58.884 59.018 0.337 0.000 1.756 129 C CB -0.149 27.843 27.740 0.420 0.000 2.549 129 C HN 0.920 nan 8.230 nan 0.000 0.597 130 K N 1.560 121.992 120.400 0.053 0.000 2.097 130 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 130 K C 1.620 178.245 176.600 0.042 0.000 1.049 130 K CA 1.956 58.264 56.287 0.036 0.000 0.933 130 K CB 0.016 32.512 32.500 -0.007 0.000 0.717 130 K HN 0.825 nan 8.250 nan 0.000 0.442 131 D N -0.443 119.979 120.400 0.036 0.000 2.120 131 D HA -0.124 4.516 4.640 -0.000 0.000 0.202 131 D C 1.793 178.144 176.300 0.086 0.000 0.972 131 D CA 1.762 55.790 54.000 0.046 0.000 0.837 131 D CB -0.652 40.166 40.800 0.029 0.000 0.989 131 D HN 0.209 nan 8.370 nan 0.000 0.469 132 T N -4.832 109.807 114.554 0.143 0.000 3.022 132 T HA 0.416 4.766 4.350 -0.000 0.000 0.250 132 T C 1.790 176.629 174.700 0.232 0.000 1.060 132 T CA 0.653 62.864 62.100 0.186 0.000 1.013 132 T CB 0.236 69.248 68.868 0.240 0.000 0.982 132 T HN 0.415 nan 8.240 nan 0.000 0.508 133 G N 1.378 110.317 108.800 0.231 0.000 2.184 133 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.264 133 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.264 133 G C -0.079 175.012 174.900 0.320 0.000 0.975 133 G CA 0.041 45.281 45.100 0.233 0.000 0.642 133 G HN 0.724 nan 8.290 nan 0.000 0.536 134 F N 2.751 122.845 119.950 0.240 0.000 2.612 134 F HA 0.449 4.975 4.527 -0.000 0.000 0.389 134 F C 0.540 176.525 175.800 0.308 0.000 1.055 134 F CA -0.218 57.927 58.000 0.242 0.000 1.232 134 F CB 0.364 39.507 39.000 0.238 0.000 1.044 134 F HN 0.321 nan 8.300 nan 0.000 0.560 135 E N 6.964 126.983 120.200 -0.301 0.000 2.195 135 E HA 0.531 4.881 4.350 -0.000 0.000 0.271 135 E C -1.195 175.048 176.600 -0.595 0.000 0.923 135 E CA -0.644 55.571 56.400 -0.309 0.000 0.790 135 E CB 1.824 31.544 29.700 0.034 0.000 1.155 135 E HN 0.530 nan 8.360 nan 0.000 0.402 136 F N -0.492 119.175 119.950 -0.470 0.000 2.711 136 F HA 0.544 5.071 4.527 -0.000 0.000 0.313 136 F C -1.817 173.955 175.800 -0.047 0.000 1.141 136 F CA -1.359 56.438 58.000 -0.337 0.000 0.941 136 F CB 0.866 39.681 39.000 -0.307 0.000 1.349 136 F HN 0.182 nan 8.300 nan 0.000 0.464 137 L N 2.018 123.350 121.223 0.181 0.000 2.322 137 L HA 0.544 4.883 4.340 -0.000 0.000 0.279 137 L C -1.408 175.719 176.870 0.428 0.000 1.036 137 L CA -0.727 54.197 54.840 0.141 0.000 0.807 137 L CB 1.795 43.910 42.059 0.093 0.000 1.226 137 L HN 0.671 nan 8.230 nan 0.000 0.433 138 F N 2.930 122.987 119.950 0.178 0.000 2.499 138 F HA 0.560 5.087 4.527 -0.000 0.000 0.333 138 F C -1.005 174.863 175.800 0.113 0.000 1.138 138 F CA -0.580 57.581 58.000 0.267 0.000 0.945 138 F CB 0.989 40.155 39.000 0.277 0.000 1.181 138 F HN 0.095 nan 8.300 nan 0.000 0.435 139 F N 3.802 123.852 119.950 0.167 0.000 2.492 139 F HA 0.489 5.016 4.527 -0.000 0.000 0.327 139 F C -0.242 175.632 175.800 0.123 0.000 1.079 139 F CA -0.839 57.302 58.000 0.235 0.000 0.967 139 F CB 1.907 41.016 39.000 0.182 0.000 1.169 139 F HN 0.449 nan 8.300 nan 0.000 0.472 140 N N 2.384 121.284 118.700 0.333 0.000 2.369 140 N HA 0.694 5.433 4.740 -0.000 0.000 0.287 140 N C -1.965 173.579 175.510 0.056 0.000 1.067 140 N CA -0.549 52.615 53.050 0.190 0.000 0.888 140 N CB 1.570 40.214 38.487 0.262 0.000 1.616 140 N HN 0.534 nan 8.380 nan 0.000 0.482 141 L N -0.219 120.970 121.223 -0.056 0.000 2.630 141 L HA 0.733 5.073 4.340 -0.000 0.000 0.258 141 L C -0.962 175.812 176.870 -0.160 0.000 1.072 141 L CA -0.719 54.050 54.840 -0.118 0.000 0.885 141 L CB 1.611 43.603 42.059 -0.111 0.000 1.502 141 L HN 0.740 nan 8.230 nan 0.000 0.406 145 H N 3.495 122.532 119.070 -0.055 0.000 2.547 145 H HA 0.065 4.621 4.556 -0.000 0.000 0.272 145 H C 0.823 176.147 175.328 -0.007 0.000 0.989 145 H CA 0.426 56.456 56.048 -0.031 0.000 1.214 145 H CB 0.433 30.170 29.762 -0.041 0.000 1.389 145 H HN 0.325 nan 8.280 nan 0.000 0.577 146 I N 1.114 121.471 120.570 -0.356 0.000 3.300 146 I HA 0.136 4.305 4.170 -0.000 0.000 0.279 146 I C 1.501 177.572 176.117 -0.076 0.000 1.172 146 I CA 0.641 61.806 61.300 -0.225 0.000 1.431 146 I CB -0.685 37.131 38.000 -0.307 0.000 1.240 146 I HN 0.225 nan 8.210 nan 0.000 0.453 147 G N 2.213 110.981 108.800 -0.052 0.000 2.621 147 G HA2 0.089 4.048 3.960 -0.000 0.000 0.306 147 G HA3 0.089 4.048 3.960 -0.000 0.000 0.306 147 G C 1.032 175.949 174.900 0.028 0.000 0.893 147 G CA -0.106 45.005 45.100 0.018 0.000 1.486 147 G HN 0.128 nan 8.290 nan 0.000 0.477 148 K N 3.044 123.460 120.400 0.026 0.000 2.020 148 K HA -0.175 4.144 4.320 -0.000 0.000 0.212 148 K C 2.136 178.733 176.600 -0.006 0.000 1.050 148 K CA 1.880 58.184 56.287 0.028 0.000 0.929 148 K CB -0.115 32.409 32.500 0.040 0.000 0.714 148 K HN 0.408 nan 8.250 nan 0.000 0.443 149 K N -0.470 119.921 120.400 -0.014 0.000 2.097 149 K HA -0.074 4.246 4.320 -0.000 0.000 0.206 149 K C 1.956 178.422 176.600 -0.223 0.000 1.049 149 K CA 1.214 57.446 56.287 -0.092 0.000 0.933 149 K CB -0.319 32.155 32.500 -0.043 0.000 0.717 149 K HN 0.257 nan 8.250 nan 0.000 0.442 150 A N 1.575 124.358 122.820 -0.061 0.000 1.908 150 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 150 A C 2.080 179.588 177.584 -0.126 0.000 1.181 150 A CA 1.435 53.463 52.037 -0.016 0.000 0.627 150 A CB -0.451 18.713 19.000 0.273 0.000 0.818 150 A HN 0.328 nan 8.150 nan 0.000 0.445 151 R N -0.768 119.703 120.500 -0.049 0.000 2.073 151 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 151 R C 2.092 178.317 176.300 -0.125 0.000 1.134 151 R CA 1.541 57.632 56.100 -0.015 0.000 0.952 151 R CB -0.619 29.712 30.300 0.052 0.000 0.850 151 R HN 0.407 nan 8.270 nan 0.000 0.433 152 V N 1.455 121.266 119.914 -0.171 0.000 2.295 152 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 152 V C 2.265 178.192 176.094 -0.278 0.000 1.049 152 V CA 1.697 63.865 62.300 -0.220 0.000 1.024 152 V CB -0.434 31.326 31.823 -0.104 0.000 0.648 152 V HN 0.278 nan 8.190 nan 0.000 0.447 153 E N 0.370 120.303 120.200 -0.445 0.000 2.118 153 E HA -0.175 4.175 4.350 -0.000 0.000 0.195 153 E C 2.471 178.805 176.600 -0.442 0.000 0.992 153 E CA 1.645 57.660 56.400 -0.642 0.000 0.804 153 E CB -0.375 28.225 29.700 -1.833 0.000 0.741 153 E HN 0.572 nan 8.360 nan 0.000 0.458 154 S N 0.872 116.353 115.700 -0.365 0.000 2.382 154 S HA -0.125 4.344 4.470 -0.000 0.000 0.228 154 S C 2.077 176.627 174.600 -0.084 0.000 1.027 154 S CA 0.960 59.140 58.200 -0.033 0.000 0.991 154 S CB -0.149 63.115 63.200 0.107 0.000 0.823 154 S HN 0.405 nan 8.310 nan 0.000 0.469 155 A N 1.128 123.708 122.820 -0.400 0.000 1.883 155 A HA -0.074 4.246 4.320 -0.000 0.000 0.217 155 A C 1.810 178.926 177.584 -0.780 0.000 1.186 155 A CA 1.512 52.922 52.037 -1.044 0.000 0.624 155 A CB -0.913 17.005 19.000 -1.804 0.000 0.822 155 A HN 0.479 nan 8.150 nan 0.000 0.444 156 F N -0.773 118.951 119.950 -0.377 0.000 2.259 156 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 156 F C 1.982 177.698 175.800 -0.139 0.000 1.088 156 F CA 0.998 58.847 58.000 -0.252 0.000 1.358 156 F CB -0.544 38.322 39.000 -0.223 0.000 1.040 156 F HN 0.267 nan 8.300 nan 0.000 0.505 157 L N -0.172 121.096 121.223 0.075 0.000 2.056 157 L HA -0.120 4.219 4.340 -0.000 0.000 0.207 157 L C 2.169 179.052 176.870 0.021 0.000 1.078 157 L CA 1.541 56.440 54.840 0.099 0.000 0.749 157 L CB -0.910 41.296 42.059 0.246 0.000 0.901 157 L HN -0.028 nan 8.230 nan 0.000 0.433 158 V N -0.172 119.785 119.914 0.072 0.000 2.343 158 V HA -0.328 3.792 4.120 -0.000 0.000 0.247 158 V C 2.604 178.599 176.094 -0.165 0.000 1.051 158 V CA 2.099 64.416 62.300 0.028 0.000 1.036 158 V CB -0.755 31.159 31.823 0.152 0.000 0.654 158 V HN 0.577 nan 8.190 nan 0.000 0.451 159 Q N -0.702 119.033 119.800 -0.108 0.000 2.124 159 Q HA -0.197 4.143 4.340 -0.000 0.000 0.202 159 Q C 2.341 178.283 176.000 -0.097 0.000 0.977 159 Q CA 1.314 57.051 55.803 -0.109 0.000 0.850 159 Q CB -0.153 28.541 28.738 -0.073 0.000 0.901 159 Q HN 0.605 nan 8.270 nan 0.000 0.429 160 E N 0.784 120.938 120.200 -0.076 0.000 2.072 160 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 160 E C 0.648 177.164 176.600 -0.140 0.000 0.985 160 E CA 0.775 57.126 56.400 -0.081 0.000 0.801 160 E CB 0.066 29.732 29.700 -0.056 0.000 0.750 160 E HN 0.175 nan 8.360 nan 0.000 0.452 164 E N 1.962 122.115 120.200 -0.079 0.000 2.097 164 E HA -0.164 4.186 4.350 -0.000 0.000 0.196 164 E C 1.451 177.989 176.600 -0.103 0.000 1.000 164 E CA 1.347 57.695 56.400 -0.086 0.000 0.804 164 E CB 0.042 29.675 29.700 -0.112 0.000 0.740 164 E HN 0.247 nan 8.360 nan 0.000 0.454 165 L N -0.163 120.966 121.223 -0.156 0.000 2.554 165 L HA 0.096 4.436 4.340 -0.000 0.000 0.226 165 L C 2.259 179.029 176.870 -0.167 0.000 1.137 165 L CA 0.344 55.038 54.840 -0.245 0.000 0.863 165 L CB -0.000 41.727 42.059 -0.553 0.000 0.985 165 L HN 0.229 nan 8.230 nan 0.000 0.451 166 G N -0.566 108.170 108.800 -0.107 0.000 2.559 166 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 166 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 166 G C 0.684 175.557 174.900 -0.045 0.000 1.126 166 G CA -0.265 44.779 45.100 -0.093 0.000 0.778 166 G HN 0.281 nan 8.290 nan 0.000 0.543 167 R N -1.176 119.308 120.500 -0.027 0.000 3.422 167 R HA -0.183 4.157 4.340 -0.000 0.000 0.267 167 R C 1.482 177.789 176.300 0.012 0.000 1.074 167 R CA 0.999 57.104 56.100 0.008 0.000 0.718 167 R CB -2.455 27.872 30.300 0.046 0.000 1.157 167 R HN 1.394 nan 8.270 nan 0.000 0.440 168 G N -1.478 107.323 108.800 0.002 0.000 2.176 168 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.253 168 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.253 168 G C 0.103 175.010 174.900 0.012 0.000 0.979 168 G CA 0.729 45.834 45.100 0.008 0.000 0.641 168 G HN 0.431 nan 8.290 nan 0.000 0.530 169 K N -0.282 120.124 120.400 0.009 0.000 2.295 169 K HA 0.373 4.693 4.320 -0.000 0.000 0.239 169 K C -0.169 176.438 176.600 0.012 0.000 0.991 169 K CA -0.851 55.445 56.287 0.016 0.000 0.845 169 K CB 1.232 33.746 32.500 0.022 0.000 1.197 169 K HN 0.068 nan 8.250 nan 0.000 0.441 170 N N 2.599 121.319 118.700 0.032 0.000 3.259 170 N HA 0.081 4.820 4.740 -0.000 0.000 0.308 170 N C -0.747 174.792 175.510 0.048 0.000 1.334 170 N CA -0.155 52.925 53.050 0.051 0.000 1.202 170 N CB 0.018 38.553 38.487 0.081 0.000 1.485 170 N HN 0.331 nan 8.380 nan 0.000 0.549 171 L N 2.309 123.533 121.223 0.002 0.000 2.462 171 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 171 L C -1.847 175.051 176.870 0.046 0.000 1.166 171 L CA -1.514 53.308 54.840 -0.031 0.000 0.880 171 L CB 0.234 42.204 42.059 -0.149 0.000 1.142 171 L HN 0.177 nan 8.230 nan 0.000 0.473 172 P HA 0.204 nan 4.420 nan 0.000 0.271 172 P C -0.938 176.565 177.300 0.339 0.000 1.218 172 P CA -0.262 62.928 63.100 0.149 0.000 0.780 172 P CB 0.934 32.572 31.700 -0.104 0.000 0.901 173 A N 2.672 125.753 122.820 0.435 0.000 2.380 173 A HA 0.777 5.097 4.320 -0.000 0.000 0.315 173 A C -0.815 177.008 177.584 0.398 0.000 1.101 173 A CA -0.743 51.561 52.037 0.446 0.000 0.771 173 A CB 0.843 20.059 19.000 0.360 0.000 1.287 173 A HN 0.462 nan 8.150 nan 0.000 0.436 174 I N 1.526 122.252 120.570 0.260 0.000 2.465 174 I HA 0.422 4.592 4.170 -0.000 0.000 0.291 174 I C -1.240 174.797 176.117 -0.133 0.000 1.014 174 I CA -0.678 60.577 61.300 -0.074 0.000 1.093 174 I CB 1.969 39.782 38.000 -0.311 0.000 1.267 174 I HN 0.545 nan 8.210 nan 0.000 0.431 175 L N 7.236 128.407 121.223 -0.086 0.000 2.372 175 L HA 0.649 4.989 4.340 -0.000 0.000 0.274 175 L C -0.144 176.747 176.870 0.034 0.000 0.988 175 L CA 0.179 55.034 54.840 0.025 0.000 0.833 175 L CB 1.727 43.855 42.059 0.115 0.000 1.236 175 L HN 0.717 nan 8.230 nan 0.000 0.410 176 T N 1.354 115.907 114.554 -0.000 0.000 2.942 176 T HA 1.036 5.386 4.350 -0.000 0.000 0.289 176 T C -0.037 174.746 174.700 0.138 0.000 1.044 176 T CA -0.340 61.818 62.100 0.096 0.000 1.023 176 T CB 1.898 70.805 68.868 0.065 0.000 1.123 176 T HN 1.243 nan 8.240 nan 0.000 0.512 177 G N 0.142 109.008 108.800 0.110 0.000 2.321 177 G HA2 0.372 4.332 3.960 -0.000 0.000 0.298 177 G HA3 0.372 4.332 3.960 -0.000 0.000 0.298 177 G C -2.126 172.609 174.900 -0.276 0.000 1.385 177 G CA -0.813 44.125 45.100 -0.269 0.000 0.856 177 G HN 0.842 nan 8.290 nan 0.000 0.584 178 D N -0.195 119.958 120.400 -0.411 0.000 2.396 178 D HA 0.495 5.134 4.640 -0.000 0.000 0.225 178 D C 0.224 176.392 176.300 -0.219 0.000 1.121 178 D CA -0.694 53.124 54.000 -0.303 0.000 0.853 178 D CB 0.586 41.004 40.800 -0.636 0.000 1.043 178 D HN 0.132 nan 8.370 nan 0.000 0.500 179 F N 3.044 123.041 119.950 0.078 0.000 2.732 179 F HA 0.108 4.634 4.527 -0.000 0.000 0.303 179 F C 1.902 177.782 175.800 0.134 0.000 1.110 179 F CA -0.205 57.907 58.000 0.185 0.000 1.355 179 F CB -0.357 38.846 39.000 0.339 0.000 1.081 179 F HN 0.446 nan 8.300 nan 0.000 0.565 180 N N -0.230 118.583 118.700 0.189 0.000 1.904 180 N HA -0.254 4.486 4.740 -0.000 0.000 0.217 180 N C -0.090 175.407 175.510 -0.022 0.000 1.020 180 N CA 1.766 54.870 53.050 0.089 0.000 3.606 180 N CB -0.882 37.677 38.487 0.120 0.000 0.733 180 N HN 0.069 nan 8.380 nan 0.000 0.351 181 V N -1.161 118.734 119.914 -0.031 0.000 2.994 181 V HA 0.725 4.845 4.120 -0.000 0.000 0.318 181 V C 0.475 176.509 176.094 -0.100 0.000 1.085 181 V CA -0.203 61.930 62.300 -0.278 0.000 0.998 181 V CB 1.637 33.028 31.823 -0.719 0.000 1.063 181 V HN 0.421 nan 8.190 nan 0.000 0.447 182 D N 1.700 122.036 120.400 -0.106 0.000 2.511 182 D HA 0.135 4.775 4.640 -0.000 0.000 0.276 182 D C 1.142 177.519 176.300 0.129 0.000 1.220 182 D CA -0.039 54.001 54.000 0.067 0.000 1.077 182 D CB 0.404 41.220 40.800 0.026 0.000 1.126 182 D HN 0.643 nan 8.370 nan 0.000 0.583 183 Q N -0.709 119.030 119.800 -0.103 0.000 2.437 183 Q HA -0.112 4.228 4.340 -0.000 0.000 0.210 183 Q C 1.172 176.941 176.000 -0.384 0.000 0.972 183 Q CA 1.618 57.044 55.803 -0.628 0.000 0.903 183 Q CB -1.078 27.105 28.738 -0.926 0.000 0.967 183 Q HN 0.633 nan 8.270 nan 0.000 0.486 184 T N -2.318 112.190 114.554 -0.076 0.000 3.169 184 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 184 T C 0.408 175.063 174.700 -0.076 0.000 1.111 184 T CA -0.329 61.725 62.100 -0.078 0.000 1.010 184 T CB -0.217 68.590 68.868 -0.102 0.000 0.984 184 T HN 0.300 nan 8.240 nan 0.000 0.537 185 H N 0.814 119.896 119.070 0.020 0.000 2.525 185 H HA 0.265 4.820 4.556 -0.000 0.000 0.340 185 H C 1.098 176.483 175.328 0.096 0.000 1.168 185 H CA -0.590 55.496 56.048 0.064 0.000 1.247 185 H CB 1.833 31.646 29.762 0.085 0.000 1.568 185 H HN 0.175 nan 8.280 nan 0.000 0.536 186 Q N 1.300 121.196 119.800 0.160 0.000 2.135 186 Q HA -0.159 4.181 4.340 -0.000 0.000 0.204 186 Q C 1.755 177.790 176.000 0.059 0.000 0.981 186 Q CA 1.998 57.854 55.803 0.089 0.000 0.856 186 Q CB 0.136 28.904 28.738 0.049 0.000 0.902 186 Q HN 0.712 nan 8.270 nan 0.000 0.425 187 S N -0.836 114.920 115.700 0.094 0.000 2.447 187 S HA -0.186 4.284 4.470 -0.000 0.000 0.233 187 S C 1.668 176.295 174.600 0.044 0.000 1.006 187 S CA 0.847 59.049 58.200 0.002 0.000 0.957 187 S CB -0.547 62.705 63.200 0.086 0.000 0.773 187 S HN 0.614 nan 8.310 nan 0.000 0.507 188 Y N 2.817 123.148 120.300 0.052 0.000 2.153 188 Y HA -0.056 4.494 4.550 -0.000 0.000 0.289 188 Y C 1.795 177.658 175.900 -0.060 0.000 1.127 188 Y CA 1.844 59.969 58.100 0.043 0.000 1.131 188 Y CB -0.518 37.979 38.460 0.061 0.000 0.995 188 Y HN 0.119 nan 8.280 nan 0.000 0.505 189 D N 0.643 121.098 120.400 0.092 0.000 2.172 189 D HA -0.263 4.377 4.640 -0.000 0.000 0.196 189 D C 2.220 178.386 176.300 -0.223 0.000 0.999 189 D CA 1.558 55.535 54.000 -0.039 0.000 0.856 189 D CB -0.662 40.164 40.800 0.043 0.000 0.934 189 D HN 0.526 nan 8.370 nan 0.000 0.453 190 A N -0.166 122.450 122.820 -0.341 0.000 2.024 190 A HA -0.163 4.156 4.320 -0.000 0.000 0.220 190 A C 1.929 178.992 177.584 -0.869 0.000 1.164 190 A CA 1.004 52.633 52.037 -0.679 0.000 0.643 190 A CB -0.725 17.657 19.000 -1.030 0.000 0.806 190 A HN 0.158 nan 8.150 nan 0.000 0.451 191 F N -0.960 118.564 119.950 -0.710 0.000 2.270 191 F HA 0.009 4.536 4.527 -0.000 0.000 0.295 191 F C 2.179 177.603 175.800 -0.627 0.000 1.087 191 F CA 1.512 59.015 58.000 -0.829 0.000 1.365 191 F CB 0.174 38.310 39.000 -1.439 0.000 1.056 191 F HN 0.165 nan 8.300 nan 0.000 0.506 192 V N -3.661 116.015 119.914 -0.397 0.000 3.604 192 V HA 0.123 4.243 4.120 -0.000 0.000 0.277 192 V C 1.866 177.867 176.094 -0.155 0.000 1.399 192 V CA 0.699 62.833 62.300 -0.278 0.000 1.034 192 V CB -0.300 31.317 31.823 -0.344 0.000 0.824 192 V HN 0.226 nan 8.190 nan 0.000 0.439 193 S N 0.868 116.485 115.700 -0.138 0.000 2.399 193 S HA -0.071 4.399 4.470 -0.000 0.000 0.231 193 S C 1.648 176.224 174.600 -0.039 0.000 1.022 193 S CA 1.122 59.286 58.200 -0.060 0.000 0.983 193 S CB -0.431 62.748 63.200 -0.035 0.000 0.803 193 S HN 0.546 nan 8.310 nan 0.000 0.480 194 K N 0.766 121.140 120.400 -0.044 0.000 2.372 194 K HA 0.327 4.647 4.320 -0.000 0.000 0.200 194 K C 1.248 177.829 176.600 -0.031 0.000 1.022 194 K CA 0.472 56.745 56.287 -0.024 0.000 1.125 194 K CB -0.135 32.363 32.500 -0.003 0.000 0.855 194 K HN 0.558 nan 8.250 nan 0.000 0.524 195 G N 1.184 109.956 108.800 -0.047 0.000 2.168 195 G HA2 -0.279 3.680 3.960 -0.000 0.000 0.257 195 G HA3 -0.279 3.680 3.960 -0.000 0.000 0.257 195 G C 0.956 175.834 174.900 -0.037 0.000 0.997 195 G CA 0.582 45.654 45.100 -0.046 0.000 0.708 195 G HN 0.176 nan 8.290 nan 0.000 0.520 196 V N -0.657 119.234 119.914 -0.039 0.000 2.548 196 V HA 0.233 4.353 4.120 -0.000 0.000 0.249 196 V C 1.491 177.575 176.094 -0.016 0.000 1.055 196 V CA 1.933 64.221 62.300 -0.020 0.000 1.065 196 V CB -0.151 31.657 31.823 -0.026 0.000 0.681 196 V HN 0.436 nan 8.190 nan 0.000 0.462 197 L N -1.773 119.422 121.223 -0.046 0.000 2.350 197 L HA 0.542 4.882 4.340 -0.000 0.000 0.260 197 L C -1.264 175.599 176.870 -0.011 0.000 1.015 197 L CA -0.528 54.299 54.840 -0.021 0.000 0.821 197 L CB 2.450 44.456 42.059 -0.089 0.000 1.370 197 L HN -0.002 nan 8.230 nan 0.000 0.416 198 C N -0.032 119.304 119.300 0.060 0.000 2.456 198 C HA 0.383 4.843 4.460 -0.000 0.000 0.325 198 C C -0.286 174.790 174.990 0.144 0.000 1.217 198 C CA -0.761 58.297 59.018 0.067 0.000 1.687 198 C CB 1.387 29.149 27.740 0.037 0.000 2.270 198 C HN 0.646 nan 8.230 nan 0.000 0.499 199 D N 1.349 121.821 120.400 0.121 0.000 2.343 199 D HA 0.135 4.775 4.640 -0.000 0.000 0.255 199 D C 1.097 177.402 176.300 0.009 0.000 1.187 199 D CA 0.338 54.354 54.000 0.027 0.000 0.875 199 D CB 1.118 41.979 40.800 0.102 0.000 1.136 199 D HN 0.536 nan 8.370 nan 0.000 0.469 200 S N 3.008 118.693 115.700 -0.024 0.000 2.402 200 S HA -0.246 4.224 4.470 -0.000 0.000 0.233 200 S C 1.571 176.164 174.600 -0.011 0.000 1.030 200 S CA 0.831 59.057 58.200 0.042 0.000 1.003 200 S CB -0.513 62.760 63.200 0.122 0.000 0.813 200 S HN 0.730 nan 8.310 nan 0.000 0.477 201 Y N 2.225 122.353 120.300 -0.287 0.000 2.207 201 Y HA -0.166 4.383 4.550 -0.000 0.000 0.287 201 Y C 2.242 177.946 175.900 -0.326 0.000 1.156 201 Y CA 1.604 59.299 58.100 -0.676 0.000 1.182 201 Y CB -0.051 38.014 38.460 -0.657 0.000 0.979 201 Y HN 0.146 nan 8.280 nan 0.000 0.521 202 E N -0.109 120.061 120.200 -0.049 0.000 2.122 202 E HA -0.085 4.265 4.350 -0.000 0.000 0.190 202 E C 1.861 178.414 176.600 -0.077 0.000 0.977 202 E CA 0.685 57.053 56.400 -0.053 0.000 0.820 202 E CB -0.060 29.692 29.700 0.086 0.000 0.770 202 E HN 0.332 nan 8.360 nan 0.000 0.462 203 K N 0.892 121.271 120.400 -0.036 0.000 2.400 203 K HA 0.036 4.356 4.320 -0.000 0.000 0.194 203 K C 1.076 177.676 176.600 0.001 0.000 1.033 203 K CA 0.046 56.335 56.287 0.002 0.000 1.021 203 K CB -0.612 31.908 32.500 0.034 0.000 0.808 203 K HN 0.236 nan 8.250 nan 0.000 0.505 204 C N 1.339 120.614 119.300 -0.041 0.000 2.679 204 C HA 0.188 4.648 4.460 -0.000 0.000 0.417 204 C C 1.501 176.491 174.990 -0.001 0.000 1.302 204 C CA -1.048 57.963 59.018 -0.013 0.000 1.973 204 C CB 0.448 28.200 27.740 0.021 0.000 2.715 204 C HN 0.326 nan 8.230 nan 0.000 0.628 205 D N 0.136 120.558 120.400 0.037 0.000 2.097 205 D HA -0.048 4.591 4.640 -0.000 0.000 0.197 205 D C 0.050 176.401 176.300 0.085 0.000 0.984 205 D CA 1.797 55.848 54.000 0.084 0.000 0.826 205 D CB -0.127 40.751 40.800 0.130 0.000 0.973 205 D HN 0.835 nan 8.370 nan 0.000 0.460 206 Y N 0.438 120.742 120.300 0.007 0.000 2.331 206 Y HA 0.329 4.879 4.550 -0.000 0.000 0.334 206 Y C -0.313 175.619 175.900 0.053 0.000 0.960 206 Y CA -1.019 57.096 58.100 0.024 0.000 1.130 206 Y CB 1.077 39.554 38.460 0.028 0.000 1.164 206 Y HN -0.344 nan 8.280 nan 0.000 0.458 207 R N 5.662 126.006 120.500 -0.260 0.000 2.295 207 R HA 0.270 4.610 4.340 -0.000 0.000 0.324 207 R C -2.189 174.158 176.300 0.077 0.000 0.968 207 R CA -0.669 55.404 56.100 -0.046 0.000 0.837 207 R CB 0.775 30.913 30.300 -0.269 0.000 1.133 207 R HN 0.721 nan 8.270 nan 0.000 0.450 208 Y N 3.584 124.014 120.300 0.218 0.000 2.575 208 Y HA 0.534 5.084 4.550 -0.000 0.000 0.326 208 Y C -1.401 174.621 175.900 0.204 0.000 0.979 208 Y CA -1.191 57.034 58.100 0.209 0.000 1.286 208 Y CB 1.425 40.041 38.460 0.259 0.000 1.093 208 Y HN 0.677 nan 8.280 nan 0.000 0.501 209 A N 7.416 130.229 122.820 -0.012 0.000 2.984 209 A HA 0.372 4.692 4.320 -0.000 0.000 0.320 209 A C -0.334 177.220 177.584 -0.051 0.000 1.142 209 A CA -0.434 51.617 52.037 0.023 0.000 0.772 209 A CB -0.360 18.835 19.000 0.325 0.000 1.195 209 A HN 0.838 nan 8.150 nan 0.000 0.459 210 L N 0.123 121.196 121.223 -0.251 0.000 2.610 210 L HA 0.145 4.485 4.340 -0.000 0.000 0.232 210 L C 0.721 177.625 176.870 0.057 0.000 1.149 210 L CA 0.420 55.193 54.840 -0.112 0.000 0.872 210 L CB -0.269 41.657 42.059 -0.222 0.000 0.992 210 L HN 0.672 nan 8.230 nan 0.000 0.447 211 N N -1.375 117.325 118.700 0.000 0.000 3.116 211 N HA 0.276 5.015 4.740 -0.000 0.000 0.244 211 N C -0.491 174.989 175.510 -0.050 0.000 1.485 211 N CA 0.074 53.131 53.050 0.011 0.000 0.884 211 N CB 1.530 40.013 38.487 -0.006 0.000 1.415 211 N HN -0.066 nan 8.380 nan 0.000 0.524 212 G N -0.985 107.725 108.800 -0.150 0.000 2.516 212 G HA2 0.251 4.211 3.960 -0.000 0.000 0.276 212 G HA3 0.251 4.211 3.960 -0.000 0.000 0.276 212 G C 0.925 175.884 174.900 0.098 0.000 1.390 212 G CA 0.690 45.742 45.100 -0.081 0.000 1.050 212 G HN 0.598 nan 8.290 nan 0.000 0.519 213 T N -3.521 111.081 114.554 0.080 0.000 3.014 213 T HA 0.235 4.585 4.350 -0.000 0.000 0.250 213 T C 0.278 175.030 174.700 0.087 0.000 1.060 213 T CA -0.041 62.155 62.100 0.159 0.000 1.040 213 T CB -0.050 68.885 68.868 0.113 0.000 0.971 213 T HN 0.163 nan 8.240 nan 0.000 0.497 214 F N 3.885 123.706 119.950 -0.215 0.000 2.421 214 F HA 0.566 5.093 4.527 -0.000 0.000 0.337 214 F C 0.591 176.133 175.800 -0.430 0.000 1.105 214 F CA -1.667 56.042 58.000 -0.485 0.000 1.049 214 F CB 1.656 40.371 39.000 -0.474 0.000 1.139 214 F HN 0.137 nan 8.300 nan 0.000 0.479 215 N N 1.833 119.748 118.700 -1.309 0.000 2.193 215 N HA 0.081 4.821 4.740 -0.000 0.000 0.210 215 N C -0.014 174.874 175.510 -1.036 0.000 1.215 215 N CA 0.213 52.666 53.050 -0.996 0.000 0.901 215 N CB -0.162 37.758 38.487 -0.945 0.000 1.060 215 N HN 0.550 nan 8.380 nan 0.000 0.508 216 N N -0.273 117.414 118.700 -1.687 0.000 2.725 216 N HA -0.248 4.492 4.740 -0.000 0.000 0.249 216 N C -0.985 174.306 175.510 -0.364 0.000 1.103 216 N CA 0.769 53.249 53.050 -0.950 0.000 0.707 216 N CB -1.627 36.556 38.487 -0.507 0.000 1.043 216 N HN 0.374 nan 8.380 nan 0.000 0.553 217 F N -2.752 116.979 119.950 -0.364 0.000 2.914 217 F HA -0.265 4.262 4.527 -0.000 0.000 0.304 217 F C 0.590 176.293 175.800 -0.161 0.000 0.712 217 F CA 1.078 58.959 58.000 -0.197 0.000 1.211 217 F CB -1.683 37.258 39.000 -0.097 0.000 1.515 217 F HN 0.365 nan 8.300 nan 0.000 0.350 218 D N 1.767 122.130 120.400 -0.061 0.000 2.412 218 D HA 0.294 4.934 4.640 -0.000 0.000 0.224 218 D C -1.347 174.944 176.300 -0.016 0.000 1.093 218 D CA -2.183 51.797 54.000 -0.032 0.000 0.850 218 D CB 1.193 41.960 40.800 -0.056 0.000 1.046 218 D HN -0.042 nan 8.370 nan 0.000 0.507 219 P HA -0.003 nan 4.420 nan 0.000 0.242 219 P C -0.054 177.291 177.300 0.076 0.000 1.197 219 P CA 0.508 63.646 63.100 0.064 0.000 0.765 219 P CB 0.294 32.013 31.700 0.032 0.000 0.936 220 N N -0.808 117.925 118.700 0.055 0.000 2.205 220 N HA 0.007 4.746 4.740 -0.000 0.000 0.201 220 N C 0.334 175.897 175.510 0.088 0.000 1.128 220 N CA -0.184 52.904 53.050 0.062 0.000 0.867 220 N CB 0.189 38.700 38.487 0.039 0.000 0.996 220 N HN 0.077 nan 8.380 nan 0.000 0.503 221 S N 0.170 115.919 115.700 0.081 0.000 2.579 221 S HA 0.267 4.737 4.470 -0.000 0.000 0.275 221 S C -0.451 174.270 174.600 0.203 0.000 1.345 221 S CA -0.424 57.827 58.200 0.085 0.000 1.031 221 S CB 0.692 63.877 63.200 -0.026 0.000 0.892 221 S HN 0.182 nan 8.310 nan 0.000 0.529 222 F N 0.630 120.595 119.950 0.024 0.000 2.596 222 F HA 0.626 5.153 4.527 -0.000 0.000 0.311 222 F C -0.409 175.410 175.800 0.032 0.000 1.116 222 F CA -0.098 57.923 58.000 0.035 0.000 0.957 222 F CB 2.100 41.114 39.000 0.023 0.000 1.250 222 F HN 0.918 nan 8.300 nan 0.000 0.444 223 T N 3.259 117.257 114.554 -0.927 0.000 2.889 223 T HA 0.297 4.647 4.350 -0.000 0.000 0.315 223 T C -0.149 174.051 174.700 -0.834 0.000 1.291 223 T CA -0.376 61.337 62.100 -0.646 0.000 1.028 223 T CB 1.837 70.558 68.868 -0.245 0.000 1.235 223 T HN 0.803 nan 8.240 nan 0.000 0.491 224 E N 0.960 120.901 120.200 -0.432 0.000 2.474 224 E HA 0.186 4.536 4.350 -0.000 0.000 0.194 224 E C 0.090 176.561 176.600 -0.215 0.000 1.041 224 E CA -0.102 56.134 56.400 -0.273 0.000 0.874 224 E CB 0.410 30.052 29.700 -0.097 0.000 0.914 224 E HN 0.417 nan 8.360 nan 0.000 0.498 225 S N 1.476 117.067 115.700 -0.182 0.000 2.533 225 S HA 0.166 4.636 4.470 -0.000 0.000 0.282 225 S C 0.055 174.570 174.600 -0.143 0.000 1.304 225 S CA 0.059 58.181 58.200 -0.131 0.000 1.063 225 S CB 0.484 63.641 63.200 -0.072 0.000 0.881 225 S HN 0.153 nan 8.310 nan 0.000 0.493 226 R N 2.676 123.083 120.500 -0.155 0.000 2.310 226 R HA 0.388 4.728 4.340 -0.000 0.000 0.324 226 R C 0.781 176.962 176.300 -0.199 0.000 0.955 226 R CA -0.333 55.667 56.100 -0.165 0.000 0.830 226 R CB 0.646 30.828 30.300 -0.197 0.000 1.154 226 R HN 0.744 nan 8.270 nan 0.000 0.458 227 I N -2.696 117.757 120.570 -0.195 0.000 4.139 227 I HA 0.291 4.461 4.170 -0.000 0.000 0.335 227 I C -0.488 175.503 176.117 -0.210 0.000 1.327 227 I CA -0.066 61.137 61.300 -0.162 0.000 1.112 227 I CB 0.687 38.658 38.000 -0.047 0.000 1.058 227 I HN 0.216 nan 8.210 nan 0.000 0.396 228 D N 2.546 122.789 120.400 -0.262 0.000 2.308 228 D HA 0.429 5.069 4.640 -0.000 0.000 0.242 228 D C -0.694 175.428 176.300 -0.297 0.000 1.059 228 D CA -0.151 53.776 54.000 -0.121 0.000 0.830 228 D CB 1.397 42.211 40.800 0.024 0.000 1.161 228 D HN 0.242 nan 8.370 nan 0.000 0.494 229 H N 0.995 120.128 119.070 0.104 0.000 2.865 229 H HA 0.495 5.050 4.556 -0.000 0.000 0.372 229 H C -0.239 174.932 175.328 -0.262 0.000 1.173 229 H CA -0.644 55.224 56.048 -0.301 0.000 1.147 229 H CB 2.374 31.465 29.762 -1.119 0.000 1.805 229 H HN 0.256 nan 8.280 nan 0.000 0.553 230 I N 2.845 123.285 120.570 -0.217 0.000 2.420 230 I HA 0.166 4.336 4.170 -0.000 0.000 0.282 230 I C -0.832 175.090 176.117 -0.325 0.000 1.019 230 I CA -0.394 60.790 61.300 -0.193 0.000 1.130 230 I CB 0.480 38.429 38.000 -0.085 0.000 1.262 230 I HN 0.169 nan 8.210 nan 0.000 0.454 231 F N 6.127 125.993 119.950 -0.139 0.000 2.404 231 F HA 0.588 5.115 4.527 -0.000 0.000 0.339 231 F C 0.403 176.127 175.800 -0.127 0.000 1.105 231 F CA -0.714 57.168 58.000 -0.196 0.000 1.087 231 F CB 1.742 40.518 39.000 -0.373 0.000 1.143 231 F HN 0.162 nan 8.300 nan 0.000 0.491 232 V N -1.123 118.865 119.914 0.123 0.000 3.040 232 V HA 0.644 4.764 4.120 -0.000 0.000 0.312 232 V C -0.182 176.049 176.094 0.228 0.000 1.115 232 V CA -1.129 61.251 62.300 0.133 0.000 0.998 232 V CB 1.414 33.261 31.823 0.040 0.000 1.042 232 V HN 0.629 nan 8.190 nan 0.000 0.433 233 S N 3.205 119.125 115.700 0.368 0.000 2.563 233 S HA 0.225 4.695 4.470 -0.000 0.000 0.284 233 S C -1.730 173.013 174.600 0.238 0.000 1.331 233 S CA 0.059 58.431 58.200 0.287 0.000 1.047 233 S CB 0.863 64.255 63.200 0.321 0.000 0.859 233 S HN 0.860 nan 8.310 nan 0.000 0.514 234 P HA -0.063 nan 4.420 nan 0.000 0.228 234 P C 1.168 178.373 177.300 -0.157 0.000 1.151 234 P CA 0.709 63.736 63.100 -0.120 0.000 0.770 234 P CB -0.120 31.452 31.700 -0.214 0.000 0.786 235 S N -2.394 113.360 115.700 0.090 0.000 2.489 235 S HA -0.008 4.461 4.470 -0.000 0.000 0.228 235 S C 0.575 175.222 174.600 0.079 0.000 0.995 235 S CA 0.078 58.369 58.200 0.151 0.000 0.934 235 S CB -1.007 62.335 63.200 0.236 0.000 0.771 235 S HN -0.075 nan 8.310 nan 0.000 0.522 236 F N 2.700 122.804 119.950 0.257 0.000 2.429 236 F HA 0.394 4.921 4.527 -0.000 0.000 0.348 236 F C 0.828 176.757 175.800 0.216 0.000 1.109 236 F CA -0.749 57.409 58.000 0.263 0.000 1.232 236 F CB 0.374 39.506 39.000 0.221 0.000 1.157 236 F HN 0.182 nan 8.300 nan 0.000 0.564 237 H N 2.693 121.944 119.070 0.303 0.000 2.604 237 H HA 0.437 4.993 4.556 -0.000 0.000 0.306 237 H C -1.122 174.324 175.328 0.196 0.000 1.075 237 H CA -0.821 55.350 56.048 0.205 0.000 1.357 237 H CB 0.616 30.461 29.762 0.138 0.000 1.426 237 H HN 0.301 nan 8.280 nan 0.000 0.470 238 V N 7.955 127.819 119.914 -0.083 0.000 2.372 238 V HA 0.089 4.209 4.120 -0.000 0.000 0.261 238 V C 1.177 177.075 176.094 -0.328 0.000 1.055 238 V CA -0.542 61.679 62.300 -0.133 0.000 0.930 238 V CB 0.782 32.600 31.823 -0.008 0.000 1.031 238 V HN 0.791 nan 8.190 nan 0.000 0.479 239 K N 3.612 123.845 120.400 -0.279 0.000 2.044 239 K HA 0.111 4.431 4.320 -0.000 0.000 0.204 239 K C 0.928 177.520 176.600 -0.013 0.000 1.049 239 K CA 0.842 57.007 56.287 -0.203 0.000 0.945 239 K CB 0.308 32.748 32.500 -0.099 0.000 0.724 239 K HN 0.541 nan 8.250 nan 0.000 0.440 240 R N -0.617 119.907 120.500 0.040 0.000 2.604 240 R HA 0.185 4.525 4.340 -0.000 0.000 0.270 240 R C -2.066 174.340 176.300 0.178 0.000 1.052 240 R CA -0.640 55.546 56.100 0.144 0.000 0.902 240 R CB 1.290 31.655 30.300 0.108 0.000 1.233 240 R HN -0.023 nan 8.270 nan 0.000 0.455 241 Y N 1.756 122.115 120.300 0.097 0.000 2.409 241 Y HA 0.750 5.299 4.550 -0.000 0.000 0.343 241 Y C -0.864 175.124 175.900 0.146 0.000 0.973 241 Y CA -0.442 57.705 58.100 0.078 0.000 1.064 241 Y CB 2.403 40.886 38.460 0.040 0.000 1.207 241 Y HN 0.702 nan 8.280 nan 0.000 0.452 242 G N 4.053 112.649 108.800 -0.340 0.000 2.731 242 G HA2 0.521 4.481 3.960 -0.000 0.000 0.298 242 G HA3 0.521 4.481 3.960 -0.000 0.000 0.298 242 G C -2.231 172.403 174.900 -0.444 0.000 1.424 242 G CA -0.746 44.261 45.100 -0.155 0.000 1.029 242 G HN 0.597 nan 8.290 nan 0.000 0.518 243 V N 3.011 122.720 119.914 -0.343 0.000 2.383 243 V HA 0.362 4.482 4.120 -0.000 0.000 0.275 243 V C 0.190 176.078 176.094 -0.343 0.000 1.036 243 V CA -0.515 61.596 62.300 -0.315 0.000 0.889 243 V CB 1.163 32.861 31.823 -0.209 0.000 0.985 243 V HN 0.569 nan 8.190 nan 0.000 0.459 244 L N 5.345 126.392 121.223 -0.294 0.000 2.255 244 L HA 0.340 4.680 4.340 -0.000 0.000 0.289 244 L C 1.206 177.888 176.870 -0.313 0.000 1.046 244 L CA -0.210 54.465 54.840 -0.275 0.000 0.816 244 L CB 1.253 43.105 42.059 -0.347 0.000 1.197 244 L HN 0.816 nan 8.230 nan 0.000 0.427 245 T N -3.037 111.289 114.554 -0.379 0.000 3.206 245 T HA 0.098 4.448 4.350 -0.000 0.000 0.253 245 T C 0.320 174.959 174.700 -0.101 0.000 1.042 245 T CA -0.707 61.064 62.100 -0.549 0.000 0.931 245 T CB -0.541 67.965 68.868 -0.604 0.000 1.029 245 T HN 0.382 nan 8.240 nan 0.000 0.564 246 D N 3.613 124.016 120.400 0.005 0.000 2.571 246 D HA 0.257 4.897 4.640 -0.000 0.000 0.231 246 D C 0.615 177.006 176.300 0.153 0.000 1.133 246 D CA 0.838 54.890 54.000 0.086 0.000 0.862 246 D CB 0.611 41.482 40.800 0.119 0.000 1.179 246 D HN 0.573 nan 8.370 nan 0.000 0.474 247 T N -0.891 113.737 114.554 0.123 0.000 2.906 247 T HA 0.634 4.983 4.350 -0.000 0.000 0.295 247 T C -0.547 174.235 174.700 0.137 0.000 1.061 247 T CA -1.063 61.120 62.100 0.137 0.000 1.000 247 T CB 1.008 69.915 68.868 0.065 0.000 1.103 247 T HN 0.398 nan 8.240 nan 0.000 0.486 248 Y N 0.113 120.431 120.300 0.029 0.000 2.654 248 Y HA 0.918 5.468 4.550 -0.000 0.000 0.328 248 Y C -0.255 175.648 175.900 0.005 0.000 1.174 248 Y CA -1.557 56.540 58.100 -0.005 0.000 1.293 248 Y CB 1.161 39.609 38.460 -0.021 0.000 1.464 248 Y HN 0.485 nan 8.280 nan 0.000 0.559 249 R N 0.932 121.444 120.500 0.020 0.000 2.686 249 R HA 0.501 4.841 4.340 -0.000 0.000 0.286 249 R C -1.316 175.037 176.300 0.089 0.000 0.969 249 R CA -0.813 55.259 56.100 -0.046 0.000 0.898 249 R CB 1.795 32.084 30.300 -0.019 0.000 1.183 249 R HN 0.987 nan 8.270 nan 0.000 0.456 250 S N -0.277 115.455 115.700 0.053 0.000 2.568 250 S HA 0.584 5.054 4.470 -0.000 0.000 0.302 250 S C -0.090 174.593 174.600 0.138 0.000 1.082 250 S CA -0.797 57.474 58.200 0.119 0.000 1.009 250 S CB 1.826 65.044 63.200 0.031 0.000 1.069 250 S HN 0.196 nan 8.310 nan 0.000 0.500 251 V N 3.322 123.264 119.914 0.047 0.000 2.546 251 V HA 0.377 4.497 4.120 -0.000 0.000 0.284 251 V C 1.040 177.030 176.094 -0.174 0.000 1.050 251 V CA -0.869 61.303 62.300 -0.214 0.000 0.981 251 V CB 0.432 32.119 31.823 -0.227 0.000 0.990 251 V HN 0.814 nan 8.190 nan 0.000 0.474 271 A N 0.454 123.106 122.820 -0.281 0.000 2.374 271 A HA 0.831 5.151 4.320 -0.000 0.000 0.317 271 A C -1.777 175.557 177.584 -0.415 0.000 1.094 271 A CA -0.337 51.589 52.037 -0.184 0.000 0.765 271 A CB 0.616 19.555 19.000 -0.103 0.000 1.268 271 A HN 0.501 nan 8.150 nan 0.000 0.438 272 Y N -0.366 119.920 120.300 -0.023 0.000 2.605 272 Y HA 0.582 5.131 4.550 -0.000 0.000 0.343 272 Y C 0.096 175.971 175.900 -0.042 0.000 1.036 272 Y CA -0.509 57.572 58.100 -0.031 0.000 1.065 272 Y CB 2.206 40.649 38.460 -0.028 0.000 1.288 272 Y HN 0.832 nan 8.280 nan 0.000 0.481 273 E N 0.968 121.234 120.200 0.110 0.000 2.314 273 E HA 0.809 5.159 4.350 -0.000 0.000 0.272 273 E C -1.568 175.009 176.600 -0.038 0.000 0.884 273 E CA -1.270 55.142 56.400 0.020 0.000 0.753 273 E CB 1.962 31.651 29.700 -0.019 0.000 1.213 273 E HN 0.750 nan 8.360 nan 0.000 0.432 274 A N 3.554 126.342 122.820 -0.053 0.000 2.498 274 A HA 0.380 4.700 4.320 -0.000 0.000 0.239 274 A C -0.288 177.182 177.584 -0.190 0.000 1.068 274 A CA -0.202 51.771 52.037 -0.106 0.000 0.766 274 A CB 0.267 19.239 19.000 -0.046 0.000 1.003 274 A HN 0.550 nan 8.150 nan 0.000 0.497 275 R N 0.878 121.152 120.500 -0.376 0.000 2.686 275 R HA 0.489 4.829 4.340 -0.000 0.000 0.283 275 R C -0.583 175.559 176.300 -0.263 0.000 0.978 275 R CA -0.345 55.467 56.100 -0.480 0.000 0.897 275 R CB 1.774 31.385 30.300 -1.149 0.000 1.192 275 R HN 0.877 nan 8.270 nan 0.000 0.457 276 T N -0.904 113.682 114.554 0.054 0.000 2.845 276 T HA 0.308 4.658 4.350 -0.000 0.000 0.288 276 T C -1.887 173.074 174.700 0.434 0.000 0.980 276 T CA -1.782 60.457 62.100 0.231 0.000 1.071 276 T CB 1.742 70.685 68.868 0.125 0.000 0.941 276 T HN 0.151 nan 8.240 nan 0.000 0.487 277 P HA 0.034 nan 4.420 nan 0.000 0.219 277 P C 0.394 177.923 177.300 0.380 0.000 1.146 277 P CA 0.717 64.076 63.100 0.433 0.000 0.808 277 P CB 0.288 32.198 31.700 0.351 0.000 0.779 278 S N -1.707 114.193 115.700 0.333 0.000 2.671 278 S HA 0.256 4.726 4.470 -0.000 0.000 0.277 278 S C -0.502 173.930 174.600 -0.281 0.000 1.165 278 S CA -0.565 57.732 58.200 0.162 0.000 0.822 278 S CB 0.613 63.826 63.200 0.021 0.000 1.150 278 S HN -0.049 nan 8.310 nan 0.000 0.479 279 D N 0.153 120.082 120.400 -0.785 0.000 2.328 279 D HA 0.136 4.776 4.640 -0.000 0.000 0.226 279 D C 0.116 175.999 176.300 -0.695 0.000 1.066 279 D CA 0.534 53.868 54.000 -1.109 0.000 0.861 279 D CB -0.346 39.604 40.800 -1.417 0.000 0.912 279 D HN 0.433 nan 8.370 nan 0.000 0.521 280 H N -1.080 117.783 119.070 -0.345 0.000 2.771 280 H HA 0.526 5.081 4.556 -0.000 0.000 0.367 280 H C -0.808 174.406 175.328 -0.191 0.000 1.172 280 H CA -0.800 55.124 56.048 -0.206 0.000 1.186 280 H CB 0.955 30.749 29.762 0.053 0.000 1.790 280 H HN -0.201 nan 8.280 nan 0.000 0.556 281 F N 1.506 121.542 119.950 0.144 0.000 2.397 281 F HA 0.365 4.892 4.527 -0.000 0.000 0.331 281 F C -1.970 173.758 175.800 -0.119 0.000 1.090 281 F CA -2.781 55.222 58.000 0.005 0.000 1.065 281 F CB 0.505 39.461 39.000 -0.073 0.000 1.184 281 F HN 0.349 nan 8.300 nan 0.000 0.499 282 P HA 0.166 nan 4.420 nan 0.000 0.271 282 P C -0.901 176.242 177.300 -0.262 0.000 1.218 282 P CA -0.189 62.594 63.100 -0.529 0.000 0.780 282 P CB 0.808 32.009 31.700 -0.831 0.000 0.901 283 V N 3.658 123.428 119.914 -0.240 0.000 2.370 283 V HA 0.335 4.455 4.120 -0.000 0.000 0.283 283 V C 0.410 176.287 176.094 -0.361 0.000 1.023 283 V CA -0.374 61.741 62.300 -0.308 0.000 0.857 283 V CB 0.965 32.665 31.823 -0.204 0.000 0.985 283 V HN 0.479 nan 8.190 nan 0.000 0.443 284 K N 4.333 124.505 120.400 -0.381 0.000 2.274 284 K HA 0.767 5.086 4.320 -0.000 0.000 0.262 284 K C -1.720 174.752 176.600 -0.214 0.000 0.961 284 K CA -0.458 55.643 56.287 -0.310 0.000 0.833 284 K CB 1.989 34.400 32.500 -0.148 0.000 1.102 284 K HN 0.472 nan 8.250 nan 0.000 0.436 285 V N 3.781 123.610 119.914 -0.140 0.000 2.588 285 V HA 0.284 4.404 4.120 -0.000 0.000 0.304 285 V C -1.007 175.072 176.094 -0.024 0.000 1.042 285 V CA -0.852 61.417 62.300 -0.052 0.000 0.877 285 V CB 1.855 33.658 31.823 -0.033 0.000 0.996 285 V HN 0.847 nan 8.190 nan 0.000 0.425 286 E N 4.776 124.979 120.200 0.004 0.000 2.133 286 E HA 0.677 5.027 4.350 -0.000 0.000 0.274 286 E C -1.221 175.378 176.600 -0.001 0.000 0.930 286 E CA -0.349 56.061 56.400 0.016 0.000 0.770 286 E CB 1.868 31.584 29.700 0.027 0.000 1.104 286 E HN 0.482 nan 8.360 nan 0.000 0.403 287 L N 2.448 123.681 121.223 0.016 0.000 2.341 287 L HA 0.676 5.016 4.340 -0.000 0.000 0.267 287 L C -0.757 176.198 176.870 0.142 0.000 1.009 287 L CA -1.233 53.637 54.840 0.050 0.000 0.819 287 L CB 1.864 43.900 42.059 -0.037 0.000 1.323 287 L HN 0.259 nan 8.230 nan 0.000 0.425 288 V N 1.476 121.523 119.914 0.221 0.000 2.735 288 V HA 0.460 4.580 4.120 -0.000 0.000 0.310 288 V C -1.317 174.961 176.094 0.306 0.000 1.061 288 V CA -0.578 61.865 62.300 0.238 0.000 0.913 288 V CB 2.351 34.297 31.823 0.206 0.000 1.005 288 V HN 0.481 nan 8.190 nan 0.000 0.428 289 F N 3.235 123.171 119.950 -0.023 0.000 2.507 289 F HA 0.570 5.097 4.527 -0.000 0.000 0.328 289 F C -0.462 175.206 175.800 -0.220 0.000 1.136 289 F CA -0.586 57.255 58.000 -0.266 0.000 0.930 289 F CB 1.484 39.966 39.000 -0.863 0.000 1.166 289 F HN 0.563 nan 8.300 nan 0.000 0.436 290 D N 6.053 126.175 120.400 -0.464 0.000 2.317 290 D HA 0.109 4.749 4.640 -0.000 0.000 0.234 290 D C 0.778 176.976 176.300 -0.170 0.000 1.112 290 D CA -0.086 53.797 54.000 -0.195 0.000 0.840 290 D CB 1.393 42.133 40.800 -0.100 0.000 1.078 290 D HN 0.776 nan 8.370 nan 0.000 0.486 291 L N 4.084 125.359 121.223 0.086 0.000 2.046 291 L HA -0.106 4.234 4.340 -0.000 0.000 0.208 291 L C 1.837 178.765 176.870 0.096 0.000 1.077 291 L CA 1.264 56.250 54.840 0.243 0.000 0.747 291 L CB 0.033 42.236 42.059 0.240 0.000 0.896 291 L HN 0.397 nan 8.230 nan 0.000 0.432 292 E N -0.519 119.637 120.200 -0.074 0.000 2.051 292 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 292 E C 0.187 176.367 176.600 -0.700 0.000 0.991 292 E CA 1.150 57.325 56.400 -0.375 0.000 0.799 292 E CB -0.086 29.422 29.700 -0.320 0.000 0.748 292 E HN 0.579 nan 8.360 nan 0.000 0.449 293 H N -0.244 118.720 119.070 -0.176 0.000 3.036 293 H HA 0.211 4.767 4.556 -0.000 0.000 0.295 293 H C -0.310 174.857 175.328 -0.269 0.000 1.124 293 H CA -0.127 55.769 56.048 -0.254 0.000 1.507 293 H CB 0.391 30.060 29.762 -0.155 0.000 1.591 293 H HN 0.288 nan 8.280 nan 0.000 0.510 294 H N -1.271 117.728 119.070 -0.120 0.000 3.182 294 H HA 0.142 4.697 4.556 -0.000 0.000 0.254 294 H C -0.036 175.322 175.328 0.049 0.000 1.197 294 H CA -0.486 55.435 56.048 -0.212 0.000 1.061 294 H CB 0.033 29.387 29.762 -0.679 0.000 1.722 294 H HN 0.338 nan 8.280 nan 0.000 0.662 295 H N 1.041 120.056 119.070 -0.093 0.000 2.548 295 H HA 0.347 4.903 4.556 -0.000 0.000 0.331 295 H C -0.740 174.631 175.328 0.070 0.000 1.093 295 H CA -0.536 55.547 56.048 0.059 0.000 1.367 295 H CB 0.358 30.109 29.762 -0.018 0.000 1.455 295 H HN 0.384 nan 8.280 nan 0.000 0.519 296 H N 2.733 121.570 119.070 -0.390 0.000 2.463 296 H HA 0.384 4.940 4.556 -0.000 0.000 0.332 296 H C -0.447 174.634 175.328 -0.412 0.000 1.127 296 H CA -0.304 55.561 56.048 -0.306 0.000 1.238 296 H CB 0.764 30.401 29.762 -0.208 0.000 1.478 296 H HN 0.615 nan 8.280 nan 0.000 0.499 297 H N 2.411 121.368 119.070 -0.189 0.000 3.159 297 H HA 0.188 4.744 4.556 -0.000 0.000 0.313 297 H C -1.424 174.000 175.328 0.161 0.000 1.071 297 H CA -0.302 55.699 56.048 -0.077 0.000 1.451 297 H CB 0.512 30.230 29.762 -0.075 0.000 2.075 297 H HN 0.843 nan 8.280 nan 0.000 0.443 298 H N 0.000 118.856 119.070 -0.357 0.000 2.539 298 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 298 H CA 0.000 55.928 56.048 -0.199 0.000 1.023 298 H CB 0.000 29.700 29.762 -0.103 0.000 1.292 298 H HN 0.000 nan 8.280 nan 0.000 0.496