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 3pbh_1_A DATA FIRST_RESID 1 DATA SEQUENCE LPASFDAREQ WPQcPTIKEI RDQGScGSCW AFGAVEAISD RIcIHTNAHV DATA SEQUENCE SVEVSAEDLL TccGSMcGDG cNGGYPAEAW NFWTRKGLVS GGLYESHVGc DATA SEQUENCE RPYSIPPcEH HVNGSRPPcT GEGDTPKcSK IcEPGYSPTY KQDKHYGYNS DATA SEQUENCE YSVSNSEKDI MAEIYKNGPV EGAFSVYSDF LLYKSGVYQH VTGEMMGGHA DATA SEQUENCE IRILGWGVEN GTPYWLVANS WNTDWGDNGF FKILRGQDHC GIESEVVAGI DATA SEQUENCE PRTD 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.863 176.870 -0.012 0.000 1.165 1 L CA 0.000 54.691 54.840 -0.248 0.000 0.813 1 L CB 0.000 41.912 42.059 -0.246 0.000 0.961 2 P HA 0.105 nan 4.420 nan 0.000 0.269 2 P C -0.187 177.289 177.300 0.293 0.000 1.217 2 P CA 0.167 63.382 63.100 0.192 0.000 0.783 2 P CB 0.649 32.489 31.700 0.233 0.000 0.898 3 A N 0.590 123.513 122.820 0.172 0.000 1.969 3 A HA -0.215 nan 4.320 nan 0.000 0.218 3 A C -1.373 176.342 177.584 0.218 0.000 1.169 3 A CA 2.121 54.250 52.037 0.153 0.000 0.635 3 A CB 0.280 19.317 19.000 0.062 0.000 0.810 3 A HN 0.390 8.606 8.150 0.109 0.000 0.445 4 S N -4.709 111.045 115.700 0.090 0.000 2.627 4 S HA 0.501 nan 4.470 nan 0.000 0.283 4 S C -1.528 172.856 174.600 -0.361 0.000 1.127 4 S CA -2.143 55.961 58.200 -0.160 0.000 0.863 4 S CB 2.514 65.649 63.200 -0.108 0.000 1.121 4 S HN -0.862 7.479 8.310 0.074 0.014 0.479 5 F N 1.804 121.203 119.950 -0.917 0.000 2.688 5 F HA 0.134 nan 4.527 nan 0.000 0.308 5 F C -3.272 172.174 175.800 -0.590 0.000 1.117 5 F CA 0.684 58.174 58.000 -0.850 0.000 0.976 5 F CB 4.290 42.417 39.000 -1.455 0.000 1.291 5 F HN 0.927 8.805 8.300 -0.704 0.000 0.439 6 D N 5.690 125.309 120.400 -1.301 0.000 2.375 6 D HA 0.275 nan 4.640 nan 0.000 0.241 6 D C -0.162 175.597 176.300 -0.903 0.000 1.361 6 D CA -0.860 52.682 54.000 -0.762 0.000 0.995 6 D CB 1.231 41.764 40.800 -0.445 0.000 1.312 6 D HN -0.072 7.172 8.370 -1.878 0.000 0.576 7 A N 6.440 128.996 122.820 -0.440 0.000 2.042 7 A HA -0.377 nan 4.320 nan 0.000 0.222 7 A C 1.534 179.144 177.584 0.043 0.000 1.167 7 A CA 3.128 55.184 52.037 0.033 0.000 0.649 7 A CB 0.025 19.351 19.000 0.543 0.000 0.809 7 A HN 0.773 8.852 8.150 -0.119 0.000 0.457 8 R N -2.940 117.523 120.500 -0.061 0.000 2.092 8 R HA -0.380 nan 4.340 nan 0.000 0.231 8 R C 2.427 178.664 176.300 -0.105 0.000 1.119 8 R CA 3.340 59.420 56.100 -0.034 0.000 0.970 8 R CB -0.144 30.112 30.300 -0.073 0.000 0.864 8 R HN -0.394 7.999 8.270 -0.120 -0.195 0.440 9 E N -2.096 117.958 120.200 -0.244 0.000 2.033 9 E HA -0.208 nan 4.350 nan 0.000 0.189 9 E C 3.191 179.603 176.600 -0.314 0.000 0.979 9 E CA 2.119 58.361 56.400 -0.264 0.000 0.802 9 E CB -0.240 29.267 29.700 -0.322 0.000 0.763 9 E HN -0.182 7.882 8.360 -0.329 0.099 0.449 10 Q N 1.510 120.997 119.800 -0.522 0.000 2.096 10 Q HA -0.248 nan 4.340 nan 0.000 0.204 10 Q C 0.253 175.832 176.000 -0.702 0.000 0.982 10 Q CA 2.408 57.773 55.803 -0.729 0.000 0.850 10 Q CB 0.346 28.401 28.738 -1.137 0.000 0.901 10 Q HN -0.389 7.496 8.270 -0.641 0.000 0.422 11 W N -1.995 119.259 121.300 -0.077 0.000 2.165 11 W HA 0.335 nan 4.660 nan 0.000 0.288 11 W C 0.300 176.795 176.519 -0.039 0.000 0.900 11 W CA -2.520 54.801 57.345 -0.039 0.000 1.914 11 W CB -0.797 28.654 29.460 -0.015 0.000 2.091 11 W HN 0.206 8.222 8.180 -0.101 0.104 0.399 12 P HA -0.220 nan 4.420 nan 0.000 0.222 12 P C 0.584 177.929 177.300 0.074 0.000 1.147 12 P CA 2.060 65.189 63.100 0.048 0.000 0.790 12 P CB -0.428 31.272 31.700 -0.000 0.000 0.780 13 Q N -1.489 118.374 119.800 0.104 0.000 2.444 13 Q HA -0.082 nan 4.340 nan 0.000 0.206 13 Q C -0.504 175.545 176.000 0.082 0.000 0.948 13 Q CA 0.367 56.223 55.803 0.089 0.000 0.946 13 Q CB -1.631 27.163 28.738 0.093 0.000 1.027 13 Q HN 0.255 8.559 8.270 0.133 0.046 0.513 14 c N 4.626 123.286 118.600 0.100 0.000 2.170 14 c HA 0.476 nan 4.570 nan 0.000 0.339 14 c C -0.751 173.373 174.090 0.056 0.000 1.056 14 c CA -1.915 54.451 56.329 0.062 0.000 1.535 14 c CB -2.022 40.518 42.510 0.050 0.000 1.785 14 c HN -0.410 7.833 8.230 0.139 0.070 0.440 15 P HA -0.241 nan 4.420 nan 0.000 0.217 15 P C 0.581 177.906 177.300 0.042 0.000 1.151 15 P CA 2.699 65.824 63.100 0.041 0.000 0.849 15 P CB -0.315 31.404 31.700 0.031 0.000 0.787 16 T N -5.302 109.264 114.554 0.021 0.000 2.881 16 T HA -0.211 nan 4.350 nan 0.000 0.270 16 T C 1.868 176.595 174.700 0.045 0.000 1.068 16 T CA 2.317 64.424 62.100 0.012 0.000 1.131 16 T CB -0.520 68.329 68.868 -0.033 0.000 0.871 16 T HN 0.110 8.332 8.240 0.008 0.023 0.479 17 I N 1.247 121.857 120.570 0.067 0.000 2.423 17 I HA -0.435 nan 4.170 nan 0.000 0.254 17 I C 1.320 177.542 176.117 0.175 0.000 1.151 17 I CA 2.899 64.268 61.300 0.115 0.000 1.421 17 I CB -0.745 37.339 38.000 0.140 0.000 1.079 17 I HN 0.046 8.260 8.210 0.057 0.030 0.431 18 K N -3.228 117.268 120.400 0.160 0.000 2.211 18 K HA -0.113 nan 4.320 nan 0.000 0.201 18 K C 0.098 176.875 176.600 0.294 0.000 1.052 18 K CA 0.173 56.597 56.287 0.228 0.000 0.973 18 K CB -0.080 32.499 32.500 0.131 0.000 0.766 18 K HN -0.038 8.241 8.250 0.115 0.041 0.466 19 E N 1.224 121.518 120.200 0.157 0.000 2.481 19 E HA -0.265 nan 4.350 nan 0.000 0.263 19 E C -1.549 175.071 176.600 0.034 0.000 0.992 19 E CA 0.348 56.804 56.400 0.092 0.000 0.938 19 E CB 0.413 30.138 29.700 0.041 0.000 0.933 19 E HN -0.143 8.190 8.360 0.118 0.098 0.453 20 I N 1.738 122.299 120.570 -0.014 0.000 2.498 20 I HA 0.191 nan 4.170 nan 0.000 0.290 20 I C 0.163 176.237 176.117 -0.072 0.000 1.032 20 I CA -1.758 59.469 61.300 -0.122 0.000 1.073 20 I CB 1.910 39.820 38.000 -0.150 0.000 1.251 20 I HN -0.181 8.045 8.210 0.027 0.000 0.426 21 R N 5.859 126.295 120.500 -0.108 0.000 2.797 21 R HA 0.193 nan 4.340 nan 0.000 0.251 21 R C -1.837 174.312 176.300 -0.252 0.000 1.107 21 R CA -1.510 54.519 56.100 -0.119 0.000 1.084 21 R CB 2.281 32.571 30.300 -0.015 0.000 1.205 21 R HN -0.206 7.982 8.270 -0.138 0.000 0.515 22 D N -2.063 118.142 120.400 -0.325 0.000 2.629 22 D HA 0.221 nan 4.640 nan 0.000 0.250 22 D C 1.109 177.045 176.300 -0.607 0.000 1.126 22 D CA -1.460 52.330 54.000 -0.351 0.000 0.852 22 D CB 1.632 42.347 40.800 -0.142 0.000 1.335 22 D HN 0.249 8.471 8.370 -0.246 0.000 0.518 23 Q N 4.766 124.178 119.800 -0.646 0.000 2.425 23 Q HA 0.028 nan 4.340 nan 0.000 0.204 23 Q C 0.077 176.088 176.000 0.019 0.000 0.933 23 Q CA 0.362 55.837 55.803 -0.547 0.000 0.939 23 Q CB 0.790 29.245 28.738 -0.472 0.000 1.044 23 Q HN 0.203 8.211 8.270 -0.437 0.000 0.513 24 G N 0.772 109.547 108.800 -0.042 0.000 2.645 24 G HA2 -0.458 nan 3.960 nan 0.000 0.246 24 G HA3 -0.458 nan 3.960 nan 0.000 0.246 24 G C -0.681 174.172 174.900 -0.079 0.000 1.322 24 G CA -0.071 45.002 45.100 -0.045 0.000 0.898 24 G HN 0.070 8.468 8.290 -0.130 -0.186 0.573 25 S N 3.207 118.852 115.700 -0.091 0.000 4.183 25 S HA 0.083 nan 4.470 nan 0.000 0.195 25 S C -1.129 173.444 174.600 -0.045 0.000 1.421 25 S CA -0.370 57.774 58.200 -0.093 0.000 0.920 25 S CB -0.980 62.159 63.200 -0.101 0.000 1.525 25 S HN 0.138 8.387 8.310 -0.101 0.000 0.447 26 c N 0.765 119.363 118.600 -0.004 0.000 2.931 26 c HA 0.308 nan 4.570 nan 0.000 0.370 26 c C -0.697 173.451 174.090 0.096 0.000 1.071 26 c CA -0.134 56.228 56.329 0.055 0.000 1.266 26 c CB 3.343 45.909 42.510 0.093 0.000 1.691 26 c HN 0.120 8.285 8.230 -0.016 0.056 0.511 27 G N 4.493 113.365 108.800 0.120 0.000 3.213 27 G HA2 0.159 nan 3.960 nan 0.000 0.263 27 G HA3 0.159 nan 3.960 nan 0.000 0.263 27 G C -1.251 173.812 174.900 0.272 0.000 0.829 27 G CA -0.235 44.970 45.100 0.175 0.000 1.983 27 G HN 0.449 8.709 8.290 0.103 0.091 0.616 28 S N -0.026 115.777 115.700 0.171 0.000 2.574 28 S HA 0.440 nan 4.470 nan 0.000 0.242 28 S C 0.974 175.463 174.600 -0.185 0.000 0.982 28 S CA -1.818 56.333 58.200 -0.082 0.000 0.977 28 S CB 0.122 63.374 63.200 0.086 0.000 0.814 28 S HN -0.250 8.101 8.310 0.166 0.059 0.464 29 C N -0.104 119.214 119.300 0.030 0.000 2.422 29 C HA 0.059 nan 4.460 nan 0.000 0.279 29 C C 1.434 176.375 174.990 -0.082 0.000 1.305 29 C CA 1.724 60.750 59.018 0.014 0.000 1.757 29 C CB -1.105 26.648 27.740 0.023 0.000 1.962 29 C HN 0.267 8.503 8.230 0.145 0.081 0.499 30 W N 1.770 123.068 121.300 -0.003 0.000 2.350 30 W HA -0.370 nan 4.660 nan 0.000 0.289 30 W C 0.720 177.215 176.519 -0.041 0.000 1.215 30 W CA 2.584 59.913 57.345 -0.026 0.000 1.236 30 W CB -1.690 27.746 29.460 -0.040 0.000 1.130 30 W HN -0.319 7.964 8.180 0.194 0.014 0.541 31 A N 1.034 123.272 122.820 -0.969 0.000 1.943 31 A HA -0.159 nan 4.320 nan 0.000 0.213 31 A C 2.564 179.725 177.584 -0.705 0.000 1.181 31 A CA 1.607 53.033 52.037 -1.019 0.000 0.653 31 A CB -1.156 16.888 19.000 -1.592 0.000 0.833 31 A HN -0.276 6.855 8.150 -1.464 0.141 0.451 32 F N -1.827 117.817 119.950 -0.510 0.000 2.102 32 F HA -0.295 nan 4.527 nan 0.000 0.298 32 F C 1.506 177.124 175.800 -0.302 0.000 1.105 32 F CA 4.178 61.944 58.000 -0.390 0.000 1.239 32 F CB -0.507 38.283 39.000 -0.350 0.000 0.991 32 F HN 0.253 8.292 8.300 -0.291 0.087 0.474 33 G N -1.507 107.247 108.800 -0.077 0.000 2.442 33 G HA2 -0.388 nan 3.960 nan 0.000 0.219 33 G HA3 -0.388 nan 3.960 nan 0.000 0.219 33 G C 0.248 175.103 174.900 -0.076 0.000 1.141 33 G CA 2.443 47.509 45.100 -0.056 0.000 0.763 33 G HN 0.068 8.317 8.290 -0.068 0.000 0.554 34 A N 1.810 124.520 122.820 -0.183 0.000 1.840 34 A HA -0.110 nan 4.320 nan 0.000 0.214 34 A C 2.399 179.577 177.584 -0.677 0.000 1.198 34 A CA 2.737 54.499 52.037 -0.458 0.000 0.608 34 A CB -0.941 17.679 19.000 -0.632 0.000 0.839 34 A HN -0.258 7.816 8.150 -0.184 -0.035 0.443 35 V N -4.375 115.176 119.914 -0.606 0.000 2.490 35 V HA -0.468 nan 4.120 nan 0.000 0.250 35 V C 1.974 177.805 176.094 -0.438 0.000 1.061 35 V CA 3.396 65.344 62.300 -0.587 0.000 1.064 35 V CB -1.382 30.102 31.823 -0.566 0.000 0.670 35 V HN 0.090 7.938 8.190 -0.570 0.000 0.461 36 E N 1.438 121.448 120.200 -0.316 0.000 2.017 36 E HA -0.408 nan 4.350 nan 0.000 0.193 36 E C 2.142 178.641 176.600 -0.168 0.000 0.997 36 E CA 3.463 59.749 56.400 -0.190 0.000 0.804 36 E CB -0.332 29.307 29.700 -0.102 0.000 0.757 36 E HN 0.100 8.257 8.360 -0.311 0.016 0.448 37 A N -0.722 122.013 122.820 -0.141 0.000 1.978 37 A HA -0.228 nan 4.320 nan 0.000 0.220 37 A C 2.355 179.849 177.584 -0.150 0.000 1.170 37 A CA 2.974 54.983 52.037 -0.047 0.000 0.636 37 A CB -0.725 18.360 19.000 0.141 0.000 0.810 37 A HN -0.487 7.576 8.150 -0.145 0.000 0.448 38 I N -2.129 118.186 120.570 -0.425 0.000 2.286 38 I HA -0.570 nan 4.170 nan 0.000 0.245 38 I C 1.886 177.783 176.117 -0.365 0.000 1.104 38 I CA 3.921 64.843 61.300 -0.629 0.000 1.397 38 I CB -0.233 37.060 38.000 -1.178 0.000 1.072 38 I HN 0.085 7.894 8.210 -0.508 0.097 0.417 39 S N 0.450 115.962 115.700 -0.313 0.000 2.359 39 S HA -0.255 nan 4.470 nan 0.000 0.224 39 S C 2.708 177.222 174.600 -0.145 0.000 1.035 39 S CA 3.629 61.697 58.200 -0.221 0.000 1.018 39 S CB -0.403 62.681 63.200 -0.194 0.000 0.876 39 S HN 0.183 8.103 8.310 -0.343 0.184 0.448 40 D N 3.403 123.732 120.400 -0.118 0.000 2.104 40 D HA -0.197 nan 4.640 nan 0.000 0.194 40 D C 1.482 177.717 176.300 -0.109 0.000 0.994 40 D CA 3.116 57.061 54.000 -0.092 0.000 0.830 40 D CB -0.538 40.231 40.800 -0.052 0.000 0.959 40 D HN -0.068 8.226 8.370 -0.127 0.000 0.452 41 R N -0.820 119.652 120.500 -0.047 0.000 2.115 41 R HA -0.253 nan 4.340 nan 0.000 0.230 41 R C 2.589 178.974 176.300 0.142 0.000 1.111 41 R CA 2.983 59.146 56.100 0.104 0.000 0.976 41 R CB -0.122 30.297 30.300 0.198 0.000 0.870 41 R HN -0.307 7.924 8.270 -0.065 0.000 0.445 42 I N 0.964 121.559 120.570 0.043 0.000 2.113 42 I HA -0.478 nan 4.170 nan 0.000 0.238 42 I C 1.901 178.014 176.117 -0.007 0.000 1.070 42 I CA 4.525 65.858 61.300 0.056 0.000 1.332 42 I CB -0.890 37.103 38.000 -0.012 0.000 1.044 42 I HN 0.300 8.472 8.210 -0.031 0.019 0.402 43 c N 0.792 119.351 118.600 -0.068 0.000 2.413 43 c HA -0.324 nan 4.570 nan 0.000 0.276 43 c C 2.009 176.016 174.090 -0.139 0.000 1.248 43 c CA 3.182 59.453 56.329 -0.096 0.000 1.742 43 c CB -2.344 40.116 42.510 -0.084 0.000 2.017 43 c HN 0.440 8.624 8.230 -0.077 0.000 0.481 44 I N 0.090 120.517 120.570 -0.239 0.000 2.193 44 I HA -0.359 nan 4.170 nan 0.000 0.240 44 I C 2.172 178.088 176.117 -0.336 0.000 1.084 44 I CA 4.073 65.091 61.300 -0.469 0.000 1.365 44 I CB -0.159 37.307 38.000 -0.890 0.000 1.064 44 I HN -0.159 7.853 8.210 -0.207 0.074 0.410 45 H N -2.191 116.823 119.070 -0.093 0.000 2.524 45 H HA -0.070 nan 4.556 nan 0.000 0.282 45 H C 1.394 176.742 175.328 0.034 0.000 1.016 45 H CA 2.437 58.489 56.048 0.007 0.000 1.270 45 H CB -0.382 29.421 29.762 0.069 0.000 1.394 45 H HN 0.190 8.382 8.280 0.040 0.111 0.568 46 T N -5.710 108.880 114.554 0.061 0.000 3.223 46 T HA 0.090 nan 4.350 nan 0.000 0.259 46 T C -0.500 174.195 174.700 -0.009 0.000 1.015 46 T CA -1.524 60.565 62.100 -0.019 0.000 0.908 46 T CB -0.605 68.100 68.868 -0.271 0.000 1.054 46 T HN -0.262 7.956 8.240 0.017 0.032 0.567 47 N N 2.247 120.965 118.700 0.029 0.000 2.843 47 N HA -0.636 nan 4.740 nan 0.000 0.303 47 N C 0.144 175.722 175.510 0.114 0.000 1.092 47 N CA 1.298 54.383 53.050 0.058 0.000 0.802 47 N CB -0.533 38.010 38.487 0.092 0.000 0.984 47 N HN -0.161 8.010 8.380 0.006 0.213 0.595 48 A N 3.164 126.018 122.820 0.056 0.000 2.666 48 A HA -0.366 nan 4.320 nan 0.000 0.229 48 A C 0.012 177.655 177.584 0.099 0.000 0.648 48 A CA 1.722 53.810 52.037 0.084 0.000 1.273 48 A CB -1.557 17.514 19.000 0.117 0.000 1.323 48 A HN 0.578 8.726 8.150 -0.003 0.000 0.692 49 H N -2.814 116.283 119.070 0.046 0.000 2.491 49 H HA -0.097 nan 4.556 nan 0.000 0.290 49 H C 0.398 175.755 175.328 0.048 0.000 1.050 49 H CA 1.190 57.265 56.048 0.045 0.000 1.309 49 H CB 0.115 29.904 29.762 0.045 0.000 1.392 49 H HN -0.419 7.945 8.280 0.251 0.066 0.554 50 V N 0.759 120.565 119.914 -0.180 0.000 2.531 50 V HA 0.118 nan 4.120 nan 0.000 0.301 50 V C -1.671 174.382 176.094 -0.068 0.000 1.034 50 V CA -0.457 61.787 62.300 -0.093 0.000 0.865 50 V CB 1.309 33.069 31.823 -0.106 0.000 0.995 50 V HN -0.574 7.411 8.190 -0.295 0.028 0.424 51 S N 7.002 122.684 115.700 -0.029 0.000 2.789 51 S HA 0.143 nan 4.470 nan 0.000 0.286 51 S C -1.551 173.023 174.600 -0.044 0.000 1.153 51 S CA -0.642 57.535 58.200 -0.038 0.000 1.084 51 S CB 1.135 64.327 63.200 -0.012 0.000 1.036 51 S HN 0.141 8.450 8.310 -0.003 0.000 0.484 52 V N 1.019 120.876 119.914 -0.094 0.000 3.040 52 V HA 0.494 nan 4.120 nan 0.000 0.312 52 V C -1.491 174.511 176.094 -0.153 0.000 1.115 52 V CA -0.951 61.277 62.300 -0.120 0.000 0.998 52 V CB 3.348 35.056 31.823 -0.192 0.000 1.042 52 V HN -0.108 8.012 8.190 -0.117 0.000 0.433 53 E N 2.070 122.189 120.200 -0.135 0.000 2.046 53 E HA 0.261 nan 4.350 nan 0.000 0.279 53 E C -1.206 175.276 176.600 -0.197 0.000 0.989 53 E CA -1.130 55.182 56.400 -0.148 0.000 0.798 53 E CB 0.950 30.587 29.700 -0.104 0.000 1.086 53 E HN 0.109 8.405 8.360 -0.107 0.000 0.399 54 V N 6.277 126.038 119.914 -0.254 0.000 2.637 54 V HA 0.248 nan 4.120 nan 0.000 0.296 54 V C -0.253 175.675 176.094 -0.278 0.000 1.046 54 V CA 0.351 62.480 62.300 -0.285 0.000 1.066 54 V CB 0.682 32.289 31.823 -0.359 0.000 0.968 54 V HN 0.329 8.364 8.190 -0.258 0.000 0.483 55 S N 5.802 121.363 115.700 -0.232 0.000 2.466 55 S HA 0.184 nan 4.470 nan 0.000 0.286 55 S C -0.088 174.327 174.600 -0.309 0.000 1.221 55 S CA 0.773 58.843 58.200 -0.216 0.000 1.091 55 S CB 1.157 64.281 63.200 -0.126 0.000 0.956 55 S HN 0.111 8.301 8.310 -0.200 0.000 0.501 56 A N 7.794 130.344 122.820 -0.450 0.000 2.014 56 A HA -0.163 nan 4.320 nan 0.000 0.218 56 A C 1.556 178.896 177.584 -0.405 0.000 1.163 56 A CA 2.703 54.310 52.037 -0.716 0.000 0.652 56 A CB -0.402 17.707 19.000 -1.485 0.000 0.808 56 A HN 0.532 8.436 8.150 -0.411 0.000 0.449 57 E N -0.043 120.074 120.200 -0.138 0.000 2.051 57 E HA -0.313 nan 4.350 nan 0.000 0.192 57 E C 2.007 178.581 176.600 -0.044 0.000 0.991 57 E CA 3.128 59.542 56.400 0.023 0.000 0.799 57 E CB -0.366 29.387 29.700 0.089 0.000 0.748 57 E HN 0.336 8.594 8.360 -0.126 0.027 0.449 58 D N -0.176 120.196 120.400 -0.046 0.000 2.116 58 D HA -0.286 nan 4.640 nan 0.000 0.193 58 D C 2.064 178.315 176.300 -0.083 0.000 0.998 58 D CA 3.113 57.122 54.000 0.015 0.000 0.836 58 D CB -0.115 40.718 40.800 0.054 0.000 0.951 58 D HN -0.146 8.184 8.370 -0.067 0.000 0.449 59 L N -0.592 120.516 121.223 -0.192 0.000 2.005 59 L HA -0.191 nan 4.340 nan 0.000 0.207 59 L C 2.592 179.318 176.870 -0.239 0.000 1.072 59 L CA 2.859 57.513 54.840 -0.309 0.000 0.744 59 L CB -0.085 41.759 42.059 -0.358 0.000 0.895 59 L HN -0.849 7.258 8.230 -0.206 0.000 0.433 60 L N -3.844 117.227 121.223 -0.252 0.000 2.129 60 L HA -0.300 nan 4.340 nan 0.000 0.212 60 L C 1.152 178.047 176.870 0.043 0.000 1.087 60 L CA 3.086 57.865 54.840 -0.100 0.000 0.757 60 L CB -0.417 41.587 42.059 -0.092 0.000 0.896 60 L HN 0.298 8.227 8.230 -0.320 0.109 0.434 61 T N -6.786 107.751 114.554 -0.028 0.000 3.023 61 T HA 0.183 nan 4.350 nan 0.000 0.249 61 T C 1.891 176.570 174.700 -0.034 0.000 1.050 61 T CA 1.608 63.700 62.100 -0.012 0.000 1.088 61 T CB 0.032 68.894 68.868 -0.009 0.000 0.946 61 T HN -0.262 7.903 8.240 -0.069 0.034 0.480 62 c N 1.919 120.456 118.600 -0.106 0.000 3.065 62 c HA 0.322 nan 4.570 nan 0.000 0.285 62 c C 0.543 174.475 174.090 -0.264 0.000 1.257 62 c CA 1.073 57.352 56.329 -0.082 0.000 1.691 62 c CB -1.535 41.051 42.510 0.127 0.000 2.089 62 c HN 0.249 8.383 8.230 -0.159 0.000 0.630 63 c N 1.009 119.244 118.600 -0.609 0.000 2.462 63 c HA -0.117 nan 4.570 nan 0.000 0.278 63 c C 0.398 174.453 174.090 -0.058 0.000 1.253 63 c CA 2.442 58.434 56.329 -0.562 0.000 1.713 63 c CB -0.593 41.675 42.510 -0.403 0.000 2.049 63 c HN -0.428 7.485 8.230 -0.529 0.000 0.477 64 G N -0.866 107.912 108.800 -0.038 0.000 2.512 64 G HA2 -0.229 nan 3.960 nan 0.000 0.210 64 G HA3 -0.229 nan 3.960 nan 0.000 0.210 64 G C 0.400 175.296 174.900 -0.007 0.000 1.295 64 G CA -0.162 44.942 45.100 0.007 0.000 0.934 64 G HN -0.042 8.219 8.290 -0.048 0.000 0.554 65 S N 1.552 117.257 115.700 0.007 0.000 2.465 65 S HA -0.232 nan 4.470 nan 0.000 0.241 65 S C 0.488 175.096 174.600 0.013 0.000 1.000 65 S CA 2.244 60.445 58.200 0.002 0.000 0.964 65 S CB -0.231 62.977 63.200 0.012 0.000 0.763 65 S HN 0.339 8.660 8.310 0.020 0.000 0.512 66 M N -0.724 118.894 119.600 0.030 0.000 2.117 66 M HA -0.150 nan 4.480 nan 0.000 0.262 66 M C 0.234 176.559 176.300 0.042 0.000 1.065 66 M CA 1.813 57.143 55.300 0.049 0.000 1.114 66 M CB 0.227 32.888 32.600 0.103 0.000 1.361 66 M HN -0.678 7.578 8.290 0.040 0.058 0.408 67 c N -2.685 115.897 118.600 -0.030 0.000 2.696 67 c HA 0.130 nan 4.570 nan 0.000 0.264 67 c C -0.984 172.872 174.090 -0.389 0.000 1.288 67 c CA 0.046 56.262 56.329 -0.189 0.000 1.717 67 c CB 0.329 42.632 42.510 -0.345 0.000 1.893 67 c HN -0.049 8.042 8.230 -0.042 0.114 0.577 68 G N 0.663 109.338 108.800 -0.208 0.000 2.250 68 G HA2 -0.285 nan 3.960 nan 0.000 0.189 68 G HA3 -0.285 nan 3.960 nan 0.000 0.189 68 G C -2.676 172.085 174.900 -0.233 0.000 1.298 68 G CA -0.051 44.878 45.100 -0.285 0.000 1.246 68 G HN -0.786 7.280 8.290 -0.094 0.167 0.513 69 D N 3.820 124.058 120.400 -0.270 0.000 3.010 69 D HA 0.364 nan 4.640 nan 0.000 0.347 69 D C 0.759 177.036 176.300 -0.039 0.000 1.340 69 D CA -2.161 51.766 54.000 -0.122 0.000 0.858 69 D CB 0.669 41.414 40.800 -0.091 0.000 1.111 69 D HN -0.017 8.116 8.370 -0.395 0.000 0.482 70 G N 0.549 109.367 108.800 0.030 0.000 2.685 70 G HA2 -0.607 nan 3.960 nan 0.000 0.329 70 G HA3 -0.607 nan 3.960 nan 0.000 0.329 70 G C 1.135 176.214 174.900 0.298 0.000 1.271 70 G CA 1.715 46.953 45.100 0.231 0.000 1.003 70 G HN 0.067 8.323 8.290 -0.057 0.000 0.549 71 c N 4.785 123.493 118.600 0.180 0.000 2.466 71 c HA -0.144 nan 4.570 nan 0.000 0.283 71 c C 1.719 175.876 174.090 0.112 0.000 1.472 71 c CA 1.941 58.361 56.329 0.153 0.000 1.765 71 c CB -1.837 40.719 42.510 0.078 0.000 1.724 71 c HN 0.063 8.369 8.230 0.127 0.000 0.560 72 N N -1.411 117.333 118.700 0.074 0.000 2.280 72 N HA 0.021 nan 4.740 nan 0.000 0.192 72 N C -0.364 175.137 175.510 -0.015 0.000 1.109 72 N CA 0.241 53.302 53.050 0.018 0.000 0.855 72 N CB 0.828 39.306 38.487 -0.015 0.000 0.974 72 N HN -0.100 8.152 8.380 0.070 0.171 0.482 73 G N -2.744 106.066 108.800 0.016 0.000 2.375 73 G HA2 -0.120 nan 3.960 nan 0.000 0.663 73 G HA3 -0.120 nan 3.960 nan 0.000 0.663 73 G C -2.759 171.798 174.900 -0.572 0.000 1.391 73 G CA -0.162 44.859 45.100 -0.131 0.000 0.949 73 G HN -0.371 7.845 8.290 0.139 0.157 0.646 74 G N -2.315 105.886 108.800 -0.998 0.000 2.619 74 G HA2 0.821 nan 3.960 nan 0.000 0.305 74 G HA3 0.821 nan 3.960 nan 0.000 0.305 74 G C -3.258 170.925 174.900 -1.196 0.000 1.330 74 G CA -0.417 43.664 45.100 -1.697 0.000 0.789 74 G HN -0.552 7.387 8.290 -0.585 0.000 0.487 75 Y N -4.167 115.818 120.300 -0.526 0.000 2.331 75 Y HA 0.320 nan 4.550 nan 0.000 0.334 75 Y C -1.672 174.272 175.900 0.074 0.000 0.960 75 Y CA -3.106 54.913 58.100 -0.135 0.000 1.130 75 Y CB 0.756 39.146 38.460 -0.116 0.000 1.164 75 Y HN 0.144 7.940 8.280 -0.807 0.000 0.458 76 P HA -0.332 nan 4.420 nan 0.000 0.215 76 P C 0.207 177.780 177.300 0.456 0.000 1.157 76 P CA 3.262 66.603 63.100 0.402 0.000 0.874 76 P CB 0.077 31.951 31.700 0.290 0.000 0.790 77 A N -4.154 118.843 122.820 0.295 0.000 1.917 77 A HA -0.265 nan 4.320 nan 0.000 0.219 77 A C 2.384 180.147 177.584 0.299 0.000 1.182 77 A CA 2.859 55.035 52.037 0.231 0.000 0.633 77 A CB -0.781 18.285 19.000 0.110 0.000 0.819 77 A HN 0.280 8.573 8.150 0.239 0.000 0.448 78 E N -3.048 117.313 120.200 0.268 0.000 2.274 78 E HA -0.194 nan 4.350 nan 0.000 0.194 78 E C 1.943 178.742 176.600 0.333 0.000 0.996 78 E CA 2.182 58.733 56.400 0.252 0.000 0.840 78 E CB -0.400 29.402 29.700 0.171 0.000 0.772 78 E HN -0.397 8.106 8.360 0.253 0.009 0.491 79 A N 0.377 123.427 122.820 0.384 0.000 1.873 79 A HA -0.179 nan 4.320 nan 0.000 0.215 79 A C 2.160 179.895 177.584 0.251 0.000 1.186 79 A CA 2.890 55.124 52.037 0.329 0.000 0.616 79 A CB -0.850 18.329 19.000 0.298 0.000 0.823 79 A HN -0.420 7.833 8.150 0.412 0.144 0.442 80 W N -3.004 118.431 121.300 0.226 0.000 2.363 80 W HA -0.368 nan 4.660 nan 0.000 0.296 80 W C 2.229 178.959 176.519 0.351 0.000 1.212 80 W CA 4.252 61.767 57.345 0.283 0.000 1.260 80 W CB -0.484 29.082 29.460 0.177 0.000 1.131 80 W HN -0.456 8.110 8.180 0.644 0.000 0.530 81 N N -0.398 118.588 118.700 0.477 0.000 2.036 81 N HA -0.446 nan 4.740 nan 0.000 0.195 81 N C 2.028 177.726 175.510 0.313 0.000 1.037 81 N CA 3.734 56.983 53.050 0.332 0.000 0.855 81 N CB -0.121 38.531 38.487 0.275 0.000 1.033 81 N HN -0.662 7.928 8.380 0.479 0.077 0.423 82 F N 0.706 120.780 119.950 0.207 0.000 2.269 82 F HA -0.322 nan 4.527 nan 0.000 0.301 82 F C 1.470 177.387 175.800 0.196 0.000 1.082 82 F CA 3.461 61.564 58.000 0.172 0.000 1.360 82 F CB 0.150 39.244 39.000 0.157 0.000 1.041 82 F HN -0.219 8.382 8.300 0.502 0.000 0.512 83 W N -0.597 120.788 121.300 0.142 0.000 2.388 83 W HA -0.295 nan 4.660 nan 0.000 0.294 83 W C 1.972 178.514 176.519 0.039 0.000 1.212 83 W CA 3.545 60.900 57.345 0.017 0.000 1.271 83 W CB -0.193 29.237 29.460 -0.050 0.000 1.126 83 W HN -0.416 7.937 8.180 0.536 0.148 0.535 84 T N 1.806 116.367 114.554 0.013 0.000 2.812 84 T HA -0.277 nan 4.350 nan 0.000 0.264 84 T C 1.656 176.320 174.700 -0.061 0.000 1.042 84 T CA 3.911 65.936 62.100 -0.124 0.000 1.140 84 T CB -0.336 68.535 68.868 0.005 0.000 0.870 84 T HN -0.423 7.858 8.240 0.222 0.093 0.445 85 R N -0.152 120.323 120.500 -0.042 0.000 2.048 85 R HA -0.049 nan 4.340 nan 0.000 0.224 85 R C 1.609 177.870 176.300 -0.064 0.000 1.163 85 R CA 2.463 58.518 56.100 -0.075 0.000 0.956 85 R CB 0.552 30.804 30.300 -0.081 0.000 0.849 85 R HN -0.324 7.937 8.270 -0.014 0.000 0.435 86 K N -4.022 116.186 120.400 -0.321 0.000 2.354 86 K HA 0.091 nan 4.320 nan 0.000 0.194 86 K C -0.250 176.112 176.600 -0.396 0.000 1.038 86 K CA -0.408 55.680 56.287 -0.332 0.000 1.052 86 K CB 1.985 34.015 32.500 -0.783 0.000 0.861 86 K HN -0.237 7.681 8.250 -0.554 0.000 0.535 87 G N -0.981 107.561 108.800 -0.429 0.000 2.877 87 G HA2 -0.393 nan 3.960 nan 0.000 0.279 87 G HA3 -0.393 nan 3.960 nan 0.000 0.279 87 G C -2.116 172.668 174.900 -0.194 0.000 1.431 87 G CA -0.142 44.624 45.100 -0.557 0.000 0.883 87 G HN -0.380 7.664 8.290 -0.287 0.074 0.547 88 L N -1.989 119.201 121.223 -0.056 0.000 2.388 88 L HA 0.585 nan 4.340 nan 0.000 0.264 88 L C -0.243 176.586 176.870 -0.068 0.000 0.998 88 L CA -1.345 53.492 54.840 -0.006 0.000 0.817 88 L CB 3.789 45.851 42.059 0.006 0.000 1.338 88 L HN 0.326 8.440 8.230 -0.016 0.105 0.414 89 V N -2.790 117.049 119.914 -0.126 0.000 3.262 89 V HA 0.734 nan 4.120 nan 0.000 0.313 89 V C -0.600 175.444 176.094 -0.083 0.000 1.070 89 V CA -3.401 58.836 62.300 -0.106 0.000 1.049 89 V CB 1.245 32.926 31.823 -0.237 0.000 1.157 89 V HN 0.136 8.497 8.190 -0.120 -0.243 0.454 90 S N -0.481 115.186 115.700 -0.056 0.000 2.600 90 S HA 0.451 nan 4.470 nan 0.000 0.265 90 S C -0.019 174.487 174.600 -0.156 0.000 1.325 90 S CA -0.128 58.002 58.200 -0.115 0.000 1.002 90 S CB 0.984 64.156 63.200 -0.047 0.000 0.921 90 S HN 0.373 9.014 8.310 0.017 -0.320 0.554 91 G N -1.023 107.682 108.800 -0.158 0.000 1.843 91 G HA2 0.018 nan 3.960 nan 0.000 0.278 91 G HA3 0.018 nan 3.960 nan 0.000 0.278 91 G C -2.224 172.607 174.900 -0.114 0.000 1.708 91 G CA 0.258 45.273 45.100 -0.141 0.000 0.918 91 G HN 0.448 8.647 8.290 -0.150 0.000 0.661 92 G N 1.468 110.215 108.800 -0.089 0.000 2.582 92 G HA2 0.605 nan 3.960 nan 0.000 0.232 92 G HA3 0.605 nan 3.960 nan 0.000 0.232 92 G C -1.309 173.581 174.900 -0.015 0.000 1.458 92 G CA -1.747 43.317 45.100 -0.060 0.000 1.062 92 G HN 0.484 8.612 8.290 -0.101 0.101 0.566 93 L N -0.740 120.482 121.223 -0.000 0.000 2.475 93 L HA 0.054 nan 4.340 nan 0.000 0.250 93 L C 0.231 177.157 176.870 0.092 0.000 1.224 93 L CA -0.579 54.299 54.840 0.063 0.000 0.821 93 L CB 0.796 42.883 42.059 0.047 0.000 1.141 93 L HN 0.160 8.379 8.230 -0.019 0.000 0.494 94 Y N 1.232 121.569 120.300 0.063 0.000 2.632 94 Y HA -0.335 nan 4.550 nan 0.000 0.329 94 Y C -0.034 175.834 175.900 -0.054 0.000 1.174 94 Y CA 1.264 59.391 58.100 0.046 0.000 1.469 94 Y CB 0.170 38.678 38.460 0.081 0.000 1.242 94 Y HN -0.034 8.437 8.280 0.318 0.000 0.540 95 E N 5.019 124.789 120.200 -0.716 0.000 2.586 95 E HA -0.455 nan 4.350 nan 0.000 0.259 95 E C -0.957 175.206 176.600 -0.729 0.000 1.107 95 E CA 1.304 57.294 56.400 -0.683 0.000 0.754 95 E CB -1.610 27.721 29.700 -0.615 0.000 1.335 95 E HN 0.876 8.797 8.360 -0.732 0.000 0.411 96 S N -1.787 113.583 115.700 -0.551 0.000 2.503 96 S HA -0.076 nan 4.470 nan 0.000 0.217 96 S C 0.408 174.730 174.600 -0.463 0.000 0.999 96 S CA 1.042 58.977 58.200 -0.441 0.000 0.914 96 S CB 0.735 63.835 63.200 -0.167 0.000 0.782 96 S HN -0.521 7.526 8.310 -0.383 0.034 0.520 97 H N -2.023 117.012 119.070 -0.059 0.000 2.899 97 H HA -0.218 nan 4.556 nan 0.000 0.282 97 H C -1.419 173.891 175.328 -0.029 0.000 1.198 97 H CA 0.664 56.687 56.048 -0.042 0.000 1.140 97 H CB -2.863 26.888 29.762 -0.019 0.000 1.317 97 H HN 0.247 8.241 8.280 -0.477 0.000 0.375 98 V N 0.291 120.197 119.914 -0.014 0.000 2.417 98 V HA 0.183 nan 4.120 nan 0.000 0.291 98 V C -0.733 175.289 176.094 -0.120 0.000 1.024 98 V CA -0.408 61.880 62.300 -0.021 0.000 0.861 98 V CB 1.191 33.004 31.823 -0.018 0.000 0.985 98 V HN -0.702 7.414 8.190 -0.079 0.027 0.436 99 G N 5.380 114.061 108.800 -0.198 0.000 2.698 99 G HA2 -0.324 nan 3.960 nan 0.000 0.225 99 G HA3 -0.324 nan 3.960 nan 0.000 0.225 99 G C -0.664 173.640 174.900 -0.994 0.000 1.345 99 G CA -0.091 44.732 45.100 -0.462 0.000 0.871 99 G HN 0.007 8.257 8.290 -0.066 0.000 0.540 100 c N 2.031 120.137 118.600 -0.823 0.000 2.500 100 c HA -0.005 nan 4.570 nan 0.000 0.279 100 c C -0.251 173.702 174.090 -0.228 0.000 1.288 100 c CA 0.422 56.400 56.329 -0.585 0.000 1.710 100 c CB 1.080 43.489 42.510 -0.168 0.000 2.052 100 c HN 0.020 7.831 8.230 -0.505 0.116 0.488 101 R N -2.314 118.101 120.500 -0.140 0.000 2.513 101 R HA 0.611 nan 4.340 nan 0.000 0.283 101 R C -2.932 173.339 176.300 -0.048 0.000 1.535 101 R CA -3.074 52.996 56.100 -0.050 0.000 1.315 101 R CB 0.734 31.052 30.300 0.030 0.000 1.163 101 R HN -0.087 8.088 8.270 -0.159 0.000 0.573 102 P HA 0.157 nan 4.420 nan 0.000 0.276 102 P C -1.131 176.225 177.300 0.094 0.000 1.252 102 P CA -0.910 62.183 63.100 -0.012 0.000 0.802 102 P CB 0.697 32.361 31.700 -0.061 0.000 1.035 103 Y N 1.265 121.565 120.300 0.001 0.000 2.702 103 Y HA -0.225 nan 4.550 nan 0.000 0.336 103 Y C 0.204 176.201 175.900 0.162 0.000 1.235 103 Y CA 1.182 59.329 58.100 0.078 0.000 1.492 103 Y CB 0.718 39.270 38.460 0.154 0.000 1.308 103 Y HN -0.350 8.072 8.280 0.238 0.000 0.589 104 S N 0.878 116.521 115.700 -0.095 0.000 2.554 104 S HA -0.040 nan 4.470 nan 0.000 0.226 104 S C -0.359 174.216 174.600 -0.042 0.000 0.980 104 S CA -0.818 57.397 58.200 0.025 0.000 0.939 104 S CB 0.976 64.149 63.200 -0.045 0.000 0.832 104 S HN -0.150 8.251 8.310 -0.330 -0.289 0.486 105 I N 3.044 123.340 120.570 -0.457 0.000 2.306 105 I HA 0.372 nan 4.170 nan 0.000 0.288 105 I C -2.009 173.845 176.117 -0.437 0.000 1.036 105 I CA -2.806 58.223 61.300 -0.452 0.000 1.221 105 I CB 0.573 38.226 38.000 -0.579 0.000 1.385 105 I HN -0.587 7.014 8.210 -0.913 0.061 0.472 106 P HA -0.010 nan 4.420 nan 0.000 0.264 106 P C -2.580 174.432 177.300 -0.480 0.000 1.179 106 P CA -0.941 61.452 63.100 -1.180 0.000 0.763 106 P CB -0.314 30.882 31.700 -0.840 0.000 0.806 107 P HA -0.031 nan 4.420 nan 0.000 0.271 107 P C -1.015 176.199 177.300 -0.143 0.000 1.216 107 P CA -0.134 62.876 63.100 -0.151 0.000 0.771 107 P CB 0.716 32.377 31.700 -0.065 0.000 0.864 108 c N 6.051 124.566 118.600 -0.140 0.000 3.094 108 c HA 0.292 nan 4.570 nan 0.000 0.262 108 c C -0.142 173.841 174.090 -0.177 0.000 1.459 108 c CA -1.742 54.510 56.329 -0.129 0.000 1.570 108 c CB -0.505 41.913 42.510 -0.154 0.000 2.056 108 c HN 0.206 8.478 8.230 -0.151 -0.133 0.499 109 E N 5.095 125.224 120.200 -0.118 0.000 2.053 109 E HA -0.219 nan 4.350 nan 0.000 0.297 109 E C -0.867 175.696 176.600 -0.062 0.000 1.173 109 E CA 0.347 56.664 56.400 -0.140 0.000 1.219 109 E CB -1.914 27.802 29.700 0.028 0.000 1.103 109 E HN 0.230 8.507 8.360 -0.067 0.043 0.476 110 H N 2.066 121.148 119.070 0.019 0.000 1.452 110 H HA -0.455 nan 4.556 nan 0.000 0.090 110 H C -1.583 173.815 175.328 0.117 0.000 0.627 110 H CA 1.782 57.853 56.048 0.039 0.000 1.901 110 H CB -1.330 28.466 29.762 0.057 0.000 2.257 110 H HN 0.693 8.602 8.280 -0.525 0.057 0.961 111 H N -0.618 118.527 119.070 0.124 0.000 5.266 111 H HA -0.100 nan 4.556 nan 0.000 0.088 111 H C 0.058 175.409 175.328 0.037 0.000 1.313 111 H CA 0.345 56.420 56.048 0.046 0.000 0.628 111 H CB 1.076 30.846 29.762 0.013 0.000 1.527 111 H HN 0.005 8.474 8.280 0.315 0.000 0.088 112 V N -0.159 119.937 119.914 0.304 0.000 0.679 112 V HA -0.677 nan 4.120 nan 0.000 0.092 112 V C 1.724 177.759 176.094 -0.099 0.000 0.972 112 V CA 2.823 65.204 62.300 0.135 0.000 3.137 112 V CB -2.116 29.747 31.823 0.066 0.000 0.299 112 V HN 0.348 8.884 8.190 0.576 0.000 0.262 113 N N 3.862 122.503 118.700 -0.098 0.000 1.408 113 N HA -0.365 nan 4.740 nan 0.000 0.122 113 N C 0.691 176.114 175.510 -0.145 0.000 0.474 113 N CA 2.494 55.480 53.050 -0.107 0.000 0.807 113 N CB -0.074 38.361 38.487 -0.086 0.000 0.807 113 N HN 0.233 8.584 8.380 -0.049 0.000 1.338 114 G N -0.684 107.998 108.800 -0.197 0.000 4.975 114 G HA2 0.223 nan 3.960 nan 0.000 0.312 114 G HA3 0.223 nan 3.960 nan 0.000 0.312 114 G C -0.801 173.979 174.900 -0.199 0.000 1.425 114 G CA -0.257 44.750 45.100 -0.155 0.000 1.076 114 G HN 0.160 8.322 8.290 -0.215 0.000 0.586 115 S N -1.039 114.458 115.700 -0.338 0.000 3.521 115 S HA -0.517 nan 4.470 nan 0.000 0.362 115 S C -0.054 174.510 174.600 -0.060 0.000 1.044 115 S CA 1.351 59.466 58.200 -0.141 0.000 1.091 115 S CB -0.410 62.823 63.200 0.054 0.000 0.908 115 S HN -0.052 8.013 8.310 -0.409 0.000 0.473 116 R N 0.495 120.857 120.500 -0.231 0.000 2.944 116 R HA 0.073 nan 4.340 nan 0.000 0.279 116 R C -2.090 174.278 176.300 0.114 0.000 1.048 116 R CA -0.514 55.562 56.100 -0.039 0.000 1.196 116 R CB 0.133 30.391 30.300 -0.070 0.000 1.134 116 R HN -0.295 7.633 8.270 -0.505 0.039 0.525 117 P HA -0.089 nan 4.420 nan 0.000 0.253 117 P C -2.084 175.266 177.300 0.082 0.000 1.159 117 P CA -0.427 62.694 63.100 0.036 0.000 0.779 117 P CB -0.392 31.287 31.700 -0.036 0.000 0.745 118 P HA -0.061 nan 4.420 nan 0.000 0.268 118 P C -0.950 176.291 177.300 -0.099 0.000 1.205 118 P CA -0.678 62.381 63.100 -0.068 0.000 0.771 118 P CB 0.857 32.479 31.700 -0.129 0.000 0.858 119 c N 3.527 122.045 118.600 -0.137 0.000 2.619 119 c HA -0.042 nan 4.570 nan 0.000 0.389 119 c C -0.867 173.143 174.090 -0.133 0.000 1.314 119 c CA 0.846 57.094 56.329 -0.135 0.000 1.678 119 c CB -1.380 41.040 42.510 -0.150 0.000 2.398 119 c HN 0.426 8.548 8.230 -0.180 0.000 0.582 120 T N 3.212 117.697 114.554 -0.114 0.000 2.930 120 T HA 0.244 nan 4.350 nan 0.000 0.290 120 T C -0.520 174.125 174.700 -0.092 0.000 1.052 120 T CA -1.525 60.517 62.100 -0.098 0.000 1.017 120 T CB 2.763 71.582 68.868 -0.081 0.000 1.137 120 T HN -0.489 7.684 8.240 -0.112 0.000 0.511 121 G N 0.543 109.296 108.800 -0.077 0.000 2.986 121 G HA2 0.152 nan 3.960 nan 0.000 0.213 121 G HA3 0.152 nan 3.960 nan 0.000 0.213 121 G C -0.241 174.627 174.900 -0.053 0.000 1.156 121 G CA -0.185 44.875 45.100 -0.068 0.000 0.763 121 G HN 0.083 8.329 8.290 -0.073 0.000 0.547 122 E N 2.204 122.373 120.200 -0.052 0.000 2.129 122 E HA -0.075 nan 4.350 nan 0.000 0.283 122 E C -0.701 175.872 176.600 -0.045 0.000 1.080 122 E CA 0.188 56.562 56.400 -0.043 0.000 0.867 122 E CB -0.389 29.287 29.700 -0.041 0.000 1.056 122 E HN -0.760 7.518 8.360 -0.058 0.047 0.404 123 G N 4.996 113.773 108.800 -0.038 0.000 2.269 123 G HA2 0.084 nan 3.960 nan 0.000 0.297 123 G HA3 0.084 nan 3.960 nan 0.000 0.297 123 G C -2.341 172.543 174.900 -0.027 0.000 1.340 123 G CA -0.137 44.939 45.100 -0.039 0.000 1.240 123 G HN -0.179 8.092 8.290 -0.032 0.000 0.596 124 D N 4.924 125.307 120.400 -0.027 0.000 2.377 124 D HA 0.165 nan 4.640 nan 0.000 0.245 124 D C -0.142 176.148 176.300 -0.016 0.000 1.196 124 D CA -0.316 53.673 54.000 -0.018 0.000 0.962 124 D CB 0.860 41.648 40.800 -0.019 0.000 1.127 124 D HN 0.029 8.380 8.370 -0.032 0.000 0.471 125 T N 2.994 117.546 114.554 -0.003 0.000 2.744 125 T HA 0.235 nan 4.350 nan 0.000 0.291 125 T C -1.574 173.119 174.700 -0.011 0.000 0.957 125 T CA -2.177 59.926 62.100 0.005 0.000 1.002 125 T CB 0.018 68.906 68.868 0.035 0.000 0.919 125 T HN -0.009 8.231 8.240 -0.001 0.000 0.468 126 P HA 0.019 nan 4.420 nan 0.000 0.270 126 P C -0.811 176.477 177.300 -0.020 0.000 1.223 126 P CA -0.403 62.677 63.100 -0.034 0.000 0.785 126 P CB 0.495 32.161 31.700 -0.057 0.000 0.923 127 K N -0.821 119.567 120.400 -0.020 0.000 2.219 127 K HA 0.045 nan 4.320 nan 0.000 0.258 127 K C 0.281 176.869 176.600 -0.020 0.000 1.008 127 K CA -1.240 55.037 56.287 -0.017 0.000 0.928 127 K CB 0.435 32.924 32.500 -0.019 0.000 0.983 127 K HN 0.087 8.323 8.250 -0.024 0.000 0.484 128 c N 2.708 121.298 118.600 -0.016 0.000 2.459 128 c HA 0.024 nan 4.570 nan 0.000 0.358 128 c C -0.319 173.734 174.090 -0.061 0.000 1.162 128 c CA -0.305 56.013 56.329 -0.020 0.000 1.559 128 c CB -1.929 40.584 42.510 0.005 0.000 2.132 128 c HN 0.405 8.629 8.230 -0.010 0.000 0.536 129 S N 7.266 122.915 115.700 -0.085 0.000 2.420 129 S HA 0.088 nan 4.470 nan 0.000 0.313 129 S C -0.590 173.825 174.600 -0.309 0.000 1.079 129 S CA -0.546 57.571 58.200 -0.139 0.000 1.104 129 S CB 1.310 64.459 63.200 -0.084 0.000 0.969 129 S HN 0.064 8.341 8.310 -0.056 0.000 0.471 130 K N 8.132 128.242 120.400 -0.483 0.000 3.165 130 K HA 0.008 nan 4.320 nan 0.000 0.270 130 K C -1.369 174.786 176.600 -0.742 0.000 1.111 130 K CA -0.801 54.794 56.287 -1.154 0.000 1.216 130 K CB -0.809 31.200 32.500 -0.819 0.000 1.229 130 K HN 0.519 8.579 8.250 -0.317 0.000 0.435 131 I N -1.782 118.593 120.570 -0.324 0.000 2.533 131 I HA 0.150 nan 4.170 nan 0.000 0.290 131 I C -1.691 174.474 176.117 0.080 0.000 1.056 131 I CA -1.333 59.939 61.300 -0.047 0.000 1.057 131 I CB 2.585 40.564 38.000 -0.035 0.000 1.240 131 I HN -0.711 7.239 8.210 -0.283 0.091 0.423 132 c N 6.813 125.521 118.600 0.180 0.000 2.657 132 c HA 0.090 nan 4.570 nan 0.000 0.404 132 c C 0.224 174.377 174.090 0.105 0.000 1.291 132 c CA -0.700 55.734 56.329 0.174 0.000 2.218 132 c CB -0.112 42.578 42.510 0.301 0.000 2.687 132 c HN 0.331 8.686 8.230 0.208 0.000 0.634 133 E N 4.221 124.448 120.200 0.046 0.000 2.414 133 E HA 0.080 nan 4.350 nan 0.000 0.263 133 E C -1.670 174.987 176.600 0.095 0.000 1.000 133 E CA -0.871 55.553 56.400 0.040 0.000 0.914 133 E CB 0.699 30.398 29.700 -0.003 0.000 0.948 133 E HN 0.339 8.578 8.360 -0.021 0.109 0.444 134 P HA -0.122 nan 4.420 nan 0.000 0.264 134 P C -0.911 176.445 177.300 0.094 0.000 1.179 134 P CA 0.814 63.958 63.100 0.074 0.000 0.763 134 P CB 0.226 31.950 31.700 0.041 0.000 0.806 135 G N 1.854 110.710 108.800 0.093 0.000 2.248 135 G HA2 -0.328 nan 3.960 nan 0.000 0.263 135 G HA3 -0.328 nan 3.960 nan 0.000 0.263 135 G C -1.612 173.389 174.900 0.169 0.000 1.082 135 G CA -0.230 44.923 45.100 0.090 0.000 0.863 135 G HN 0.380 8.718 8.290 0.080 0.000 0.495 136 Y N -2.010 118.305 120.300 0.024 0.000 2.348 136 Y HA 0.078 nan 4.550 nan 0.000 0.321 136 Y C -2.503 173.417 175.900 0.033 0.000 1.163 136 Y CA -0.985 57.133 58.100 0.031 0.000 1.070 136 Y CB 1.768 40.251 38.460 0.039 0.000 1.250 136 Y HN -0.505 7.870 8.280 0.159 0.000 0.425 137 S N 6.729 122.105 115.700 -0.541 0.000 2.578 137 S HA 0.487 nan 4.470 nan 0.000 0.301 137 S C -1.772 172.427 174.600 -0.670 0.000 1.091 137 S CA -2.190 55.786 58.200 -0.373 0.000 1.032 137 S CB 1.898 64.971 63.200 -0.212 0.000 1.064 137 S HN -0.021 7.908 8.310 -0.635 0.000 0.508 138 P HA 0.090 nan 4.420 nan 0.000 0.323 138 P C -1.444 175.870 177.300 0.024 0.000 1.319 138 P CA -0.183 62.862 63.100 -0.091 0.000 0.741 138 P CB 0.916 32.592 31.700 -0.041 0.000 1.545 139 T N -3.739 110.854 114.554 0.066 0.000 2.912 139 T HA 0.210 nan 4.350 nan 0.000 0.280 139 T C 0.234 175.040 174.700 0.176 0.000 0.989 139 T CA -1.974 60.205 62.100 0.133 0.000 0.995 139 T CB 1.573 70.504 68.868 0.105 0.000 1.077 139 T HN -0.437 7.826 8.240 0.039 0.000 0.531 140 Y N 3.864 124.219 120.300 0.092 0.000 2.014 140 Y HA -0.397 nan 4.550 nan 0.000 0.272 140 Y C 1.661 177.598 175.900 0.062 0.000 1.164 140 Y CA 4.376 62.524 58.100 0.081 0.000 1.114 140 Y CB 0.171 38.669 38.460 0.063 0.000 0.961 140 Y HN 0.533 9.005 8.280 0.320 0.000 0.489 141 K N -4.453 116.066 120.400 0.197 0.000 2.504 141 K HA -0.223 nan 4.320 nan 0.000 0.195 141 K C 2.050 178.653 176.600 0.006 0.000 1.036 141 K CA 1.906 58.234 56.287 0.067 0.000 0.984 141 K CB -0.731 31.866 32.500 0.162 0.000 0.788 141 K HN 0.053 8.501 8.250 0.330 0.000 0.488 142 Q N -1.389 118.420 119.800 0.015 0.000 2.339 142 Q HA -0.013 nan 4.340 nan 0.000 0.205 142 Q C 0.752 176.730 176.000 -0.038 0.000 0.925 142 Q CA 1.721 57.524 55.803 -0.001 0.000 0.898 142 Q CB 0.448 29.197 28.738 0.019 0.000 1.013 142 Q HN -0.405 7.684 8.270 0.048 0.210 0.504 143 D N -0.768 119.610 120.400 -0.037 0.000 2.434 143 D HA 0.101 nan 4.640 nan 0.000 0.232 143 D C -1.955 174.284 176.300 -0.102 0.000 1.166 143 D CA -0.359 53.636 54.000 -0.007 0.000 0.830 143 D CB 0.249 41.132 40.800 0.138 0.000 0.960 143 D HN -0.136 8.095 8.370 -0.035 0.119 0.497 144 K N -1.109 119.157 120.400 -0.222 0.000 2.143 144 K HA 0.168 nan 4.320 nan 0.000 0.272 144 K C -0.667 175.665 176.600 -0.447 0.000 1.001 144 K CA -0.532 55.554 56.287 -0.334 0.000 0.915 144 K CB 1.227 33.463 32.500 -0.441 0.000 1.047 144 K HN -0.776 7.265 8.250 -0.179 0.103 0.458 145 H N 5.189 124.057 119.070 -0.338 0.000 2.609 145 H HA 0.322 nan 4.556 nan 0.000 0.344 145 H C -1.285 173.885 175.328 -0.264 0.000 1.040 145 H CA -0.849 55.113 56.048 -0.143 0.000 1.216 145 H CB 2.589 32.377 29.762 0.042 0.000 1.529 145 H HN 0.672 8.804 8.280 -0.168 0.047 0.519 146 Y N 2.525 122.773 120.300 -0.088 0.000 2.496 146 Y HA 0.272 nan 4.550 nan 0.000 0.331 146 Y C -0.739 174.583 175.900 -0.964 0.000 1.140 146 Y CA -1.466 56.353 58.100 -0.468 0.000 1.166 146 Y CB 3.110 41.334 38.460 -0.393 0.000 1.249 146 Y HN 0.452 8.822 8.280 0.150 0.000 0.479 147 G N -1.769 106.066 108.800 -1.608 0.000 2.489 147 G HA2 0.479 nan 3.960 nan 0.000 0.327 147 G HA3 0.479 nan 3.960 nan 0.000 0.327 147 G C -1.273 173.158 174.900 -0.782 0.000 1.189 147 G CA -1.564 42.313 45.100 -2.039 0.000 0.962 147 G HN -0.119 7.285 8.290 -1.302 0.105 0.486 148 Y N 2.183 122.209 120.300 -0.456 0.000 2.277 148 Y HA -0.226 nan 4.550 nan 0.000 0.258 148 Y C 0.623 176.453 175.900 -0.117 0.000 1.056 148 Y CA 3.905 61.889 58.100 -0.193 0.000 1.057 148 Y CB 0.945 39.361 38.460 -0.073 0.000 1.018 148 Y HN 0.766 8.806 8.280 -0.219 0.109 0.471 149 N N -4.785 114.045 118.700 0.217 0.000 3.470 149 N HA 0.093 nan 4.740 nan 0.000 0.361 149 N C -2.169 173.472 175.510 0.218 0.000 1.536 149 N CA -1.606 51.553 53.050 0.181 0.000 0.642 149 N CB 2.832 41.431 38.487 0.187 0.000 2.002 149 N HN 0.064 8.614 8.380 0.283 0.000 0.620 150 S N -1.916 113.899 115.700 0.192 0.000 2.552 150 S HA 0.118 nan 4.470 nan 0.000 0.272 150 S C -2.878 171.732 174.600 0.017 0.000 1.150 150 S CA -0.486 57.721 58.200 0.011 0.000 0.849 150 S CB 2.055 65.327 63.200 0.120 0.000 1.113 150 S HN -0.274 8.155 8.310 0.198 0.000 0.458 151 Y N -5.896 114.343 120.300 -0.101 0.000 2.725 151 Y HA 0.376 nan 4.550 nan 0.000 0.333 151 Y C -2.231 173.576 175.900 -0.156 0.000 1.242 151 Y CA -1.680 56.361 58.100 -0.100 0.000 1.059 151 Y CB 1.681 40.099 38.460 -0.071 0.000 1.306 151 Y HN 0.351 8.037 8.280 -0.990 0.000 0.454 152 S N -0.080 115.698 115.700 0.129 0.000 2.565 152 S HA 0.497 nan 4.470 nan 0.000 0.290 152 S C -1.745 172.920 174.600 0.109 0.000 1.150 152 S CA -1.250 56.974 58.200 0.039 0.000 1.058 152 S CB 1.731 64.940 63.200 0.016 0.000 1.032 152 S HN -0.262 8.149 8.310 0.168 0.000 0.510 153 V N 0.719 120.663 119.914 0.049 0.000 2.472 153 V HA 0.191 nan 4.120 nan 0.000 0.290 153 V C 0.575 176.674 176.094 0.010 0.000 1.037 153 V CA -1.875 60.451 62.300 0.044 0.000 0.908 153 V CB 0.901 32.738 31.823 0.024 0.000 0.985 153 V HN -0.022 8.162 8.190 -0.009 0.000 0.454 154 S N 5.725 121.429 115.700 0.007 0.000 3.077 154 S HA -0.294 nan 4.470 nan 0.000 0.244 154 S C 0.006 174.611 174.600 0.008 0.000 1.013 154 S CA 0.129 58.331 58.200 0.004 0.000 1.121 154 S CB -0.933 62.266 63.200 -0.002 0.000 0.847 154 S HN 0.422 8.735 8.310 0.005 0.000 0.514 155 N N -0.057 118.649 118.700 0.009 0.000 2.705 155 N HA -0.376 nan 4.740 nan 0.000 0.255 155 N C -1.947 173.586 175.510 0.037 0.000 1.008 155 N CA 0.999 54.063 53.050 0.025 0.000 0.742 155 N CB -0.673 37.830 38.487 0.026 0.000 0.906 155 N HN -0.299 8.007 8.380 -0.001 0.073 0.541 156 S N -1.791 113.934 115.700 0.041 0.000 2.614 156 S HA 0.217 nan 4.470 nan 0.000 0.275 156 S C -0.240 174.401 174.600 0.069 0.000 1.161 156 S CA -1.720 56.504 58.200 0.040 0.000 0.969 156 S CB 1.860 65.066 63.200 0.011 0.000 1.059 156 S HN -0.553 7.778 8.310 0.035 0.000 0.482 157 E N 9.096 129.349 120.200 0.088 0.000 2.049 157 E HA -0.410 nan 4.350 nan 0.000 0.198 157 E C 1.282 177.882 176.600 -0.000 0.000 1.007 157 E CA 3.857 60.331 56.400 0.123 0.000 0.809 157 E CB -0.123 29.580 29.700 0.006 0.000 0.749 157 E HN 0.750 9.149 8.360 0.064 0.000 0.450 158 K N -2.036 118.318 120.400 -0.077 0.000 2.097 158 K HA -0.262 nan 4.320 nan 0.000 0.206 158 K C 2.307 178.847 176.600 -0.101 0.000 1.049 158 K CA 3.278 59.483 56.287 -0.137 0.000 0.933 158 K CB -0.334 32.098 32.500 -0.114 0.000 0.717 158 K HN 0.064 8.281 8.250 -0.055 0.000 0.442 159 D N -0.083 120.292 120.400 -0.042 0.000 2.117 159 D HA -0.226 nan 4.640 nan 0.000 0.198 159 D C 2.429 178.725 176.300 -0.006 0.000 0.982 159 D CA 3.445 57.430 54.000 -0.024 0.000 0.828 159 D CB -0.103 40.690 40.800 -0.011 0.000 0.967 159 D HN -0.649 7.628 8.370 -0.026 0.077 0.464 160 I N -0.116 120.463 120.570 0.014 0.000 2.394 160 I HA -0.519 nan 4.170 nan 0.000 0.251 160 I C 1.920 178.062 176.117 0.042 0.000 1.136 160 I CA 3.600 64.904 61.300 0.008 0.000 1.425 160 I CB -0.105 37.865 38.000 -0.049 0.000 1.079 160 I HN 0.150 8.380 8.210 0.034 0.000 0.425 161 M N -0.633 118.943 119.600 -0.040 0.000 2.123 161 M HA -0.397 nan 4.480 nan 0.000 0.263 161 M C 1.914 178.142 176.300 -0.121 0.000 1.069 161 M CA 4.183 59.274 55.300 -0.348 0.000 1.133 161 M CB -0.020 32.020 32.600 -0.933 0.000 1.356 161 M HN -0.238 7.926 8.290 -0.040 0.103 0.415 162 A N -1.479 121.293 122.820 -0.080 0.000 1.902 162 A HA -0.338 nan 4.320 nan 0.000 0.217 162 A C 1.808 179.485 177.584 0.156 0.000 1.181 162 A CA 3.308 55.364 52.037 0.033 0.000 0.623 162 A CB -1.072 17.921 19.000 -0.012 0.000 0.818 162 A HN 0.199 8.278 8.150 -0.118 0.000 0.443 163 E N -1.014 119.260 120.200 0.124 0.000 2.058 163 E HA -0.317 nan 4.350 nan 0.000 0.194 163 E C 2.231 178.971 176.600 0.234 0.000 0.997 163 E CA 2.544 59.041 56.400 0.163 0.000 0.801 163 E CB -0.425 29.355 29.700 0.132 0.000 0.746 163 E HN -0.537 7.867 8.360 0.073 0.000 0.450 164 I N -0.713 120.019 120.570 0.270 0.000 2.286 164 I HA -0.453 nan 4.170 nan 0.000 0.248 164 I C 2.268 178.607 176.117 0.370 0.000 1.115 164 I CA 3.648 65.161 61.300 0.356 0.000 1.392 164 I CB -0.135 38.150 38.000 0.475 0.000 1.065 164 I HN -0.788 7.565 8.210 0.239 0.000 0.418 165 Y N 1.577 121.948 120.300 0.119 0.000 2.114 165 Y HA -0.437 nan 4.550 nan 0.000 0.282 165 Y C 1.068 177.086 175.900 0.197 0.000 1.165 165 Y CA 3.375 61.424 58.100 -0.084 0.000 1.148 165 Y CB 0.296 38.726 38.460 -0.050 0.000 0.972 165 Y HN -0.336 8.090 8.280 0.391 0.089 0.504 166 K N -6.134 114.427 120.400 0.269 0.000 2.360 166 K HA 0.084 nan 4.320 nan 0.000 0.196 166 K C 1.204 177.940 176.600 0.226 0.000 1.049 166 K CA 0.759 57.179 56.287 0.223 0.000 1.049 166 K CB 1.153 33.778 32.500 0.208 0.000 0.881 166 K HN -0.480 7.965 8.250 0.326 0.000 0.542 167 N N -1.290 117.562 118.700 0.253 0.000 2.273 167 N HA 0.184 nan 4.740 nan 0.000 0.192 167 N C -1.066 174.538 175.510 0.157 0.000 1.132 167 N CA 0.725 53.942 53.050 0.280 0.000 0.887 167 N CB 3.235 41.945 38.487 0.372 0.000 1.048 167 N HN -0.115 8.434 8.380 0.282 0.000 0.490 168 G N -1.123 107.748 108.800 0.118 0.000 2.541 168 G HA2 -0.221 nan 3.960 nan 0.000 0.686 168 G HA3 -0.221 nan 3.960 nan 0.000 0.686 168 G C -2.910 172.102 174.900 0.186 0.000 1.286 168 G CA -0.948 44.153 45.100 0.001 0.000 0.894 168 G HN -0.519 7.824 8.290 0.279 0.115 0.575 169 P HA 0.084 nan 4.420 nan 0.000 0.270 169 P C -1.427 175.960 177.300 0.146 0.000 1.216 169 P CA 0.519 63.734 63.100 0.193 0.000 0.788 169 P CB 0.102 31.897 31.700 0.158 0.000 0.883 170 V N -7.647 112.332 119.914 0.109 0.000 3.181 170 V HA 0.834 nan 4.120 nan 0.000 0.308 170 V C -2.001 174.127 176.094 0.056 0.000 1.214 170 V CA -2.892 59.442 62.300 0.058 0.000 1.053 170 V CB 3.985 35.793 31.823 -0.026 0.000 1.069 170 V HN -0.198 8.055 8.190 0.104 0.000 0.441 171 E N 0.304 120.539 120.200 0.059 0.000 2.231 171 E HA 0.711 nan 4.350 nan 0.000 0.277 171 E C -1.102 175.491 176.600 -0.013 0.000 0.999 171 E CA -1.721 54.732 56.400 0.088 0.000 0.827 171 E CB 3.290 33.163 29.700 0.287 0.000 1.101 171 E HN 0.085 8.426 8.360 -0.030 0.000 0.393 172 G N 2.611 111.406 108.800 -0.008 0.000 2.725 172 G HA2 0.542 nan 3.960 nan 0.000 0.288 172 G HA3 0.542 nan 3.960 nan 0.000 0.288 172 G C -3.214 171.709 174.900 0.038 0.000 1.399 172 G CA -1.274 43.812 45.100 -0.024 0.000 0.859 172 G HN 0.437 8.731 8.290 0.007 0.000 0.479 173 A N -1.900 120.968 122.820 0.080 0.000 2.574 173 A HA 1.050 nan 4.320 nan 0.000 0.297 173 A C -2.501 175.208 177.584 0.208 0.000 1.062 173 A CA -0.545 51.558 52.037 0.111 0.000 0.686 173 A CB 3.100 22.120 19.000 0.033 0.000 1.285 173 A HN 0.012 8.198 8.150 0.061 0.000 0.403 174 F N -2.918 117.003 119.950 -0.050 0.000 2.754 174 F HA 0.776 nan 4.527 nan 0.000 0.320 174 F C -2.698 173.059 175.800 -0.072 0.000 1.156 174 F CA -2.963 55.013 58.000 -0.039 0.000 0.950 174 F CB 2.080 41.074 39.000 -0.010 0.000 1.388 174 F HN 0.187 8.411 8.300 -0.125 0.000 0.485 175 S N -0.353 115.218 115.700 -0.216 0.000 2.439 175 S HA 0.281 nan 4.470 nan 0.000 0.282 175 S C -0.285 174.017 174.600 -0.497 0.000 1.170 175 S CA -0.003 57.974 58.200 -0.372 0.000 1.054 175 S CB -0.032 63.021 63.200 -0.246 0.000 0.956 175 S HN 0.442 8.689 8.310 0.086 0.115 0.490 176 V N 7.412 126.952 119.914 -0.624 0.000 2.408 176 V HA 0.050 nan 4.120 nan 0.000 0.267 176 V C -1.445 174.508 176.094 -0.234 0.000 1.047 176 V CA 0.066 62.101 62.300 -0.441 0.000 0.937 176 V CB 0.257 31.843 31.823 -0.394 0.000 0.999 176 V HN 0.832 8.576 8.190 -0.576 0.100 0.472 177 Y N 6.287 126.595 120.300 0.013 0.000 2.419 177 Y HA 0.232 nan 4.550 nan 0.000 0.328 177 Y C 1.248 177.284 175.900 0.227 0.000 1.162 177 Y CA -0.709 57.427 58.100 0.060 0.000 1.174 177 Y CB 2.386 40.779 38.460 -0.113 0.000 1.228 177 Y HN 0.003 8.486 8.280 0.338 0.000 0.473 178 S N 3.423 119.345 115.700 0.370 0.000 2.380 178 S HA -0.485 nan 4.470 nan 0.000 0.229 178 S C 2.332 177.135 174.600 0.338 0.000 1.043 178 S CA 3.384 61.760 58.200 0.294 0.000 1.038 178 S CB -0.134 63.196 63.200 0.215 0.000 0.872 178 S HN 0.582 9.104 8.310 0.353 0.000 0.456 179 D N 1.308 121.964 120.400 0.425 0.000 2.218 179 D HA -0.302 nan 4.640 nan 0.000 0.204 179 D C 1.806 178.368 176.300 0.437 0.000 0.976 179 D CA 2.021 56.264 54.000 0.405 0.000 0.853 179 D CB -1.138 39.921 40.800 0.432 0.000 0.939 179 D HN -0.451 8.219 8.370 0.500 0.000 0.481 180 F N 1.692 121.841 119.950 0.332 0.000 2.202 180 F HA -0.282 nan 4.527 nan 0.000 0.301 180 F C 1.167 177.113 175.800 0.245 0.000 1.082 180 F CA 2.955 60.973 58.000 0.030 0.000 1.313 180 F CB 0.290 39.147 39.000 -0.238 0.000 1.024 180 F HN -0.461 8.116 8.300 0.662 0.120 0.495 181 L N -2.651 118.730 121.223 0.264 0.000 2.353 181 L HA -0.316 nan 4.340 nan 0.000 0.220 181 L C 1.475 178.470 176.870 0.210 0.000 1.133 181 L CA 2.143 57.169 54.840 0.311 0.000 0.798 181 L CB -0.632 41.564 42.059 0.228 0.000 0.922 181 L HN -0.516 7.800 8.230 0.368 0.135 0.445 182 L N -3.933 117.354 121.223 0.106 0.000 2.591 182 L HA -0.151 nan 4.340 nan 0.000 0.228 182 L C -0.559 176.270 176.870 -0.068 0.000 1.133 182 L CA -0.587 54.271 54.840 0.030 0.000 0.880 182 L CB -0.368 41.737 42.059 0.077 0.000 1.033 182 L HN -0.143 7.979 8.230 0.147 0.196 0.450 183 Y N -0.594 119.527 120.300 -0.298 0.000 2.712 183 Y HA -0.467 nan 4.550 nan 0.000 0.333 183 Y C -1.569 174.035 175.900 -0.493 0.000 1.225 183 Y CA 2.255 60.124 58.100 -0.385 0.000 1.499 183 Y CB 0.493 38.618 38.460 -0.558 0.000 1.288 183 Y HN -0.547 7.512 8.280 -0.089 0.167 0.575 184 K N 5.176 124.948 120.400 -1.046 0.000 2.412 184 K HA 0.142 nan 4.320 nan 0.000 0.201 184 K C -1.236 174.744 176.600 -1.032 0.000 1.275 184 K CA -0.354 55.434 56.287 -0.831 0.000 0.910 184 K CB 2.040 34.267 32.500 -0.454 0.000 1.346 184 K HN -0.106 7.509 8.250 -1.057 0.000 0.490 185 S N -3.841 111.132 115.700 -1.212 0.000 2.643 185 S HA 0.158 nan 4.470 nan 0.000 0.266 185 S C -1.668 172.767 174.600 -0.275 0.000 1.130 185 S CA 0.036 57.846 58.200 -0.649 0.000 0.817 185 S CB 2.987 66.018 63.200 -0.281 0.000 1.107 185 S HN -0.764 6.871 8.310 -1.126 0.000 0.471 186 G N -1.745 107.068 108.800 0.022 0.000 2.627 186 G HA2 -0.321 nan 3.960 nan 0.000 0.214 186 G HA3 -0.321 nan 3.960 nan 0.000 0.214 186 G C -2.493 172.557 174.900 0.250 0.000 1.331 186 G CA -0.515 44.637 45.100 0.086 0.000 0.891 186 G HN -0.263 8.049 8.290 0.036 0.000 0.539 187 V N 2.495 122.518 119.914 0.181 0.000 2.364 187 V HA 0.347 nan 4.120 nan 0.000 0.272 187 V C -0.455 175.820 176.094 0.302 0.000 1.036 187 V CA -1.281 61.151 62.300 0.220 0.000 0.880 187 V CB -0.444 31.464 31.823 0.141 0.000 0.991 187 V HN -0.160 8.099 8.190 0.115 0.000 0.460 188 Y N 9.180 129.670 120.300 0.316 0.000 2.511 188 Y HA -0.109 nan 4.550 nan 0.000 0.332 188 Y C -2.231 173.800 175.900 0.217 0.000 1.177 188 Y CA 0.795 59.097 58.100 0.337 0.000 1.422 188 Y CB 1.582 40.291 38.460 0.415 0.000 1.271 188 Y HN 0.722 9.223 8.280 0.556 0.112 0.550 189 Q N 6.305 125.684 119.800 -0.702 0.000 2.269 189 Q HA 0.121 nan 4.340 nan 0.000 0.263 189 Q C -1.797 173.842 176.000 -0.602 0.000 0.983 189 Q CA -1.987 53.426 55.803 -0.651 0.000 0.777 189 Q CB 3.806 32.343 28.738 -0.335 0.000 1.273 189 Q HN 0.073 8.002 8.270 -0.568 0.000 0.440 190 H N 5.396 124.248 119.070 -0.362 0.000 3.034 190 H HA -0.171 nan 4.556 nan 0.000 0.324 190 H C -0.217 175.075 175.328 -0.060 0.000 1.015 190 H CA 1.982 57.972 56.048 -0.097 0.000 1.429 190 H CB 0.348 30.113 29.762 0.004 0.000 1.429 190 H HN 0.540 9.042 8.280 0.371 0.000 0.585 191 V N 2.560 122.144 119.914 -0.551 0.000 3.350 191 V HA 0.307 nan 4.120 nan 0.000 0.246 191 V C -0.995 174.798 176.094 -0.501 0.000 1.363 191 V CA -0.068 61.964 62.300 -0.447 0.000 1.162 191 V CB 1.300 33.024 31.823 -0.165 0.000 0.947 191 V HN 0.341 8.753 8.190 -0.255 -0.375 0.454 192 T N -0.708 113.603 114.554 -0.406 0.000 2.769 192 T HA 0.308 nan 4.350 nan 0.000 0.306 192 T C -2.415 172.442 174.700 0.261 0.000 1.400 192 T CA -0.473 61.575 62.100 -0.086 0.000 1.007 192 T CB 2.986 71.855 68.868 0.002 0.000 1.392 192 T HN -0.479 7.873 8.240 -0.253 -0.263 0.500 193 G N 1.494 110.461 108.800 0.279 0.000 2.570 193 G HA2 -0.231 nan 3.960 nan 0.000 0.686 193 G HA3 -0.231 nan 3.960 nan 0.000 0.686 193 G C -2.142 173.011 174.900 0.422 0.000 1.257 193 G CA -0.328 44.976 45.100 0.340 0.000 0.846 193 G HN -0.210 8.192 8.290 0.187 0.000 0.627 194 E N -0.884 119.508 120.200 0.320 0.000 2.283 194 E HA 0.196 nan 4.350 nan 0.000 0.267 194 E C 0.081 176.802 176.600 0.202 0.000 1.045 194 E CA -1.961 54.603 56.400 0.273 0.000 0.884 194 E CB 1.315 31.097 29.700 0.137 0.000 1.106 194 E HN -0.235 8.272 8.360 0.245 0.000 0.408 195 M N 1.879 121.456 119.600 -0.038 0.000 2.220 195 M HA -0.074 nan 4.480 nan 0.000 0.343 195 M C -0.138 176.026 176.300 -0.226 0.000 1.470 195 M CA 0.899 55.913 55.300 -0.477 0.000 1.161 195 M CB 0.103 32.321 32.600 -0.637 0.000 1.737 195 M HN 0.311 8.630 8.290 0.048 0.000 0.464 196 M N 4.233 123.719 119.600 -0.191 0.000 2.254 196 M HA -0.057 nan 4.480 nan 0.000 0.265 196 M C 0.210 176.428 176.300 -0.137 0.000 1.066 196 M CA -0.698 54.538 55.300 -0.107 0.000 1.123 196 M CB 0.522 33.092 32.600 -0.050 0.000 1.388 196 M HN 0.627 8.788 8.290 -0.214 0.000 0.425 197 G N -5.004 103.670 108.800 -0.210 0.000 2.339 197 G HA2 -0.078 nan 3.960 nan 0.000 0.275 197 G HA3 -0.078 nan 3.960 nan 0.000 0.275 197 G C -2.357 172.403 174.900 -0.233 0.000 1.323 197 G CA -0.744 44.245 45.100 -0.185 0.000 0.927 197 G HN -0.739 7.376 8.290 -0.292 0.000 0.486 198 G N -1.735 106.962 108.800 -0.172 0.000 2.410 198 G HA2 0.658 nan 3.960 nan 0.000 0.330 198 G HA3 0.658 nan 3.960 nan 0.000 0.330 198 G C -2.562 172.262 174.900 -0.126 0.000 1.142 198 G CA -1.581 43.403 45.100 -0.193 0.000 0.902 198 G HN 0.029 8.245 8.290 -0.123 0.000 0.491 199 H N 1.585 120.431 119.070 -0.373 0.000 3.017 199 H HA 0.195 nan 4.556 nan 0.000 0.340 199 H C -2.100 173.126 175.328 -0.170 0.000 1.014 199 H CA -0.937 54.935 56.048 -0.293 0.000 1.341 199 H CB 3.719 33.209 29.762 -0.452 0.000 1.739 199 H HN 0.036 8.102 8.280 -0.358 0.000 0.506 200 A N 6.312 128.880 122.820 -0.419 0.000 2.302 200 A HA 0.674 nan 4.320 nan 0.000 0.285 200 A C -1.574 175.759 177.584 -0.420 0.000 1.105 200 A CA -0.755 51.132 52.037 -0.250 0.000 0.816 200 A CB 1.407 20.369 19.000 -0.062 0.000 1.067 200 A HN -0.176 7.762 8.150 -0.353 0.000 0.489 201 I N -5.170 115.309 120.570 -0.152 0.000 3.434 201 I HA 0.576 nan 4.170 nan 0.000 0.317 201 I C -2.458 173.636 176.117 -0.038 0.000 1.230 201 I CA -2.622 58.615 61.300 -0.105 0.000 0.918 201 I CB 3.063 41.084 38.000 0.036 0.000 1.337 201 I HN 0.452 8.629 8.210 -0.055 0.000 0.482 202 R N -0.088 120.394 120.500 -0.030 0.000 2.343 202 R HA 0.671 nan 4.340 nan 0.000 0.320 202 R C -1.341 174.965 176.300 0.010 0.000 0.956 202 R CA -1.305 54.797 56.100 0.003 0.000 0.836 202 R CB 2.241 32.547 30.300 0.009 0.000 1.151 202 R HN -0.265 7.981 8.270 -0.040 0.000 0.450 203 I N 7.143 127.722 120.570 0.014 0.000 2.312 203 I HA 0.395 nan 4.170 nan 0.000 0.290 203 I C -0.604 175.614 176.117 0.169 0.000 1.008 203 I CA -0.051 61.271 61.300 0.036 0.000 1.226 203 I CB 0.408 38.336 38.000 -0.120 0.000 1.371 203 I HN 0.764 8.980 8.210 0.011 0.000 0.468 204 L N 0.974 122.345 121.223 0.247 0.000 2.906 204 L HA 0.644 nan 4.340 nan 0.000 0.255 204 L C -1.098 176.012 176.870 0.400 0.000 1.166 204 L CA -1.305 53.725 54.840 0.317 0.000 0.977 204 L CB 0.947 43.166 42.059 0.267 0.000 1.313 204 L HN 0.492 8.860 8.230 0.231 0.000 0.549 205 G N -2.208 106.883 108.800 0.486 0.000 2.325 205 G HA2 0.311 nan 3.960 nan 0.000 0.295 205 G HA3 0.311 nan 3.960 nan 0.000 0.295 205 G C -2.859 172.441 174.900 0.667 0.000 1.274 205 G CA 0.600 45.986 45.100 0.477 0.000 0.857 205 G HN -0.787 7.805 8.290 0.505 0.000 0.499 206 W N -3.338 118.126 121.300 0.273 0.000 2.989 206 W HA 0.689 nan 4.660 nan 0.000 0.344 206 W C -2.478 173.838 176.519 -0.338 0.000 1.233 206 W CA -1.017 56.288 57.345 -0.066 0.000 1.187 206 W CB 1.729 31.078 29.460 -0.185 0.000 1.443 206 W HN 0.603 8.598 8.180 -0.309 0.000 0.573 207 G N -3.572 104.772 108.800 -0.761 0.000 2.428 207 G HA2 0.128 nan 3.960 nan 0.000 0.304 207 G HA3 0.128 nan 3.960 nan 0.000 0.304 207 G C -3.489 170.867 174.900 -0.908 0.000 1.303 207 G CA 0.085 44.748 45.100 -0.728 0.000 0.825 207 G HN -0.188 7.457 8.290 -1.075 0.000 0.484 208 V N -0.991 118.792 119.914 -0.219 0.000 2.709 208 V HA 0.535 nan 4.120 nan 0.000 0.308 208 V C -1.692 174.578 176.094 0.292 0.000 1.062 208 V CA -1.320 61.002 62.300 0.037 0.000 0.901 208 V CB 3.038 34.862 31.823 0.003 0.000 1.003 208 V HN 0.054 8.221 8.190 -0.039 0.000 0.425 209 E N 7.442 127.839 120.200 0.329 0.000 2.265 209 E HA 0.280 nan 4.350 nan 0.000 0.262 209 E C -0.396 176.272 176.600 0.112 0.000 0.889 209 E CA -1.178 55.347 56.400 0.207 0.000 0.789 209 E CB 3.322 33.108 29.700 0.144 0.000 1.221 209 E HN 0.623 9.065 8.360 0.320 0.110 0.414 210 N N 8.098 126.840 118.700 0.070 0.000 2.721 210 N HA -0.327 nan 4.740 nan 0.000 0.249 210 N C -0.295 175.239 175.510 0.040 0.000 1.072 210 N CA 0.507 53.582 53.050 0.042 0.000 0.710 210 N CB -0.926 37.579 38.487 0.030 0.000 0.993 210 N HN 0.954 9.375 8.380 0.069 0.000 0.547 211 G N -7.967 100.860 108.800 0.046 0.000 2.199 211 G HA2 -0.307 nan 3.960 nan 0.000 0.254 211 G HA3 -0.307 nan 3.960 nan 0.000 0.254 211 G C -0.337 174.584 174.900 0.034 0.000 0.982 211 G CA -0.101 45.017 45.100 0.031 0.000 0.632 211 G HN 0.017 8.324 8.290 0.055 0.017 0.529 212 T N 4.615 119.208 114.554 0.066 0.000 2.743 212 T HA 0.375 nan 4.350 nan 0.000 0.292 212 T C -2.403 172.365 174.700 0.113 0.000 0.972 212 T CA -2.182 59.961 62.100 0.071 0.000 0.967 212 T CB 0.651 69.565 68.868 0.077 0.000 0.926 212 T HN -0.246 7.858 8.240 0.086 0.187 0.459 213 P HA 0.374 nan 4.420 nan 0.000 0.271 213 P C -1.712 175.554 177.300 -0.057 0.000 1.216 213 P CA -0.359 62.681 63.100 -0.100 0.000 0.776 213 P CB 0.020 31.621 31.700 -0.165 0.000 0.881 214 Y N -2.144 118.071 120.300 -0.142 0.000 2.689 214 Y HA 0.627 nan 4.550 nan 0.000 0.333 214 Y C -1.927 173.878 175.900 -0.159 0.000 1.190 214 Y CA -2.126 55.902 58.100 -0.120 0.000 1.063 214 Y CB 2.834 41.319 38.460 0.041 0.000 1.294 214 Y HN 0.573 8.461 8.280 -0.653 0.000 0.466 215 W N -1.342 120.189 121.300 0.385 0.000 2.520 215 W HA 0.255 nan 4.660 nan 0.000 0.323 215 W C -1.440 175.276 176.519 0.328 0.000 1.062 215 W CA -1.654 55.864 57.345 0.289 0.000 1.215 215 W CB 3.048 32.590 29.460 0.138 0.000 1.340 215 W HN 0.503 8.976 8.180 0.488 0.000 0.516 216 L N 5.319 126.884 121.223 0.570 0.000 2.268 216 L HA 0.547 nan 4.340 nan 0.000 0.289 216 L C -2.060 174.907 176.870 0.162 0.000 1.064 216 L CA -0.586 54.455 54.840 0.334 0.000 0.824 216 L CB 0.239 42.485 42.059 0.311 0.000 1.202 216 L HN 0.359 8.853 8.230 0.643 0.122 0.433 217 V N 7.422 127.258 119.914 -0.130 0.000 2.555 217 V HA 0.684 nan 4.120 nan 0.000 0.302 217 V C -1.834 174.165 176.094 -0.158 0.000 1.038 217 V CA -2.516 59.590 62.300 -0.324 0.000 0.887 217 V CB 2.824 34.072 31.823 -0.958 0.000 0.991 217 V HN 0.862 8.901 8.190 -0.252 0.000 0.434 218 A N 5.833 128.632 122.820 -0.034 0.000 2.260 218 A HA 0.537 nan 4.320 nan 0.000 0.312 218 A C -1.783 175.738 177.584 -0.104 0.000 1.321 218 A CA -1.527 50.408 52.037 -0.169 0.000 0.928 218 A CB 0.662 19.559 19.000 -0.172 0.000 1.158 218 A HN 0.736 8.875 8.150 -0.019 0.000 0.542 219 N N 4.901 123.571 118.700 -0.050 0.000 2.413 219 N HA 0.058 nan 4.740 nan 0.000 0.266 219 N C -0.794 174.537 175.510 -0.298 0.000 1.238 219 N CA -1.162 51.794 53.050 -0.156 0.000 0.972 219 N CB 2.854 41.129 38.487 -0.353 0.000 1.210 219 N HN 0.198 8.556 8.380 -0.036 0.000 0.547 220 S N -1.059 114.383 115.700 -0.430 0.000 2.668 220 S HA 0.279 nan 4.470 nan 0.000 0.244 220 S C -0.322 174.143 174.600 -0.226 0.000 1.140 220 S CA -0.790 57.198 58.200 -0.353 0.000 1.134 220 S CB 0.231 63.188 63.200 -0.405 0.000 0.954 220 S HN 0.379 8.318 8.310 -0.617 0.000 0.490 221 W N 1.346 122.453 121.300 -0.322 0.000 2.616 221 W HA 0.321 nan 4.660 nan 0.000 0.419 221 W C -1.011 175.411 176.519 -0.161 0.000 0.835 221 W CA -2.907 54.231 57.345 -0.346 0.000 2.483 221 W CB -1.483 27.621 29.460 -0.593 0.000 1.289 221 W HN -0.105 7.942 8.180 -0.222 0.000 0.755 222 N N -1.058 117.677 118.700 0.058 0.000 5.901 222 N HA -0.339 nan 4.740 nan 0.000 0.387 222 N C 0.565 176.189 175.510 0.190 0.000 1.106 222 N CA 1.408 54.507 53.050 0.082 0.000 2.316 222 N CB 0.215 38.742 38.487 0.066 0.000 0.641 222 N HN -0.586 7.695 8.380 -0.037 0.076 0.638 223 T N -5.906 108.746 114.554 0.163 0.000 3.148 223 T HA -0.004 nan 4.350 nan 0.000 0.253 223 T C 0.040 174.884 174.700 0.240 0.000 1.134 223 T CA 1.201 63.421 62.100 0.200 0.000 1.051 223 T CB -0.483 68.478 68.868 0.155 0.000 0.959 223 T HN 0.389 8.702 8.240 0.121 0.000 0.525 224 D N -1.342 119.227 120.400 0.281 0.000 2.587 224 D HA -0.037 nan 4.640 nan 0.000 0.233 224 D C -1.316 175.185 176.300 0.336 0.000 1.213 224 D CA -1.124 53.027 54.000 0.252 0.000 0.827 224 D CB -1.347 39.590 40.800 0.228 0.000 1.006 224 D HN -0.067 8.425 8.370 0.293 0.054 0.490 225 W N -0.487 120.955 121.300 0.237 0.000 2.883 225 W HA 0.042 nan 4.660 nan 0.000 0.335 225 W C -1.228 175.419 176.519 0.213 0.000 1.083 225 W CA -0.053 57.450 57.345 0.263 0.000 1.233 225 W CB 2.662 32.397 29.460 0.458 0.000 1.412 225 W HN -0.857 7.506 8.180 0.474 0.101 0.490 226 G N 8.043 116.254 108.800 -0.982 0.000 2.582 226 G HA2 -0.627 nan 3.960 nan 0.000 0.288 226 G HA3 -0.627 nan 3.960 nan 0.000 0.288 226 G C -1.090 173.723 174.900 -0.146 0.000 1.247 226 G CA 0.826 45.471 45.100 -0.758 0.000 0.972 226 G HN 0.431 8.318 8.290 -1.233 -0.336 0.557 227 D N 4.800 125.293 120.400 0.154 0.000 2.563 227 D HA 0.105 nan 4.640 nan 0.000 0.222 227 D C -0.201 176.294 176.300 0.324 0.000 1.145 227 D CA -1.934 52.183 54.000 0.195 0.000 1.001 227 D CB -1.127 39.826 40.800 0.255 0.000 1.049 227 D HN -0.360 8.240 8.370 0.383 0.000 0.515 228 N N 3.636 122.492 118.700 0.260 0.000 2.735 228 N HA -0.493 nan 4.740 nan 0.000 0.248 228 N C -0.033 175.727 175.510 0.417 0.000 1.083 228 N CA 1.028 54.271 53.050 0.321 0.000 0.703 228 N CB -1.422 37.247 38.487 0.302 0.000 1.005 228 N HN -0.025 8.407 8.380 0.160 0.045 0.550 229 G N -6.142 102.901 108.800 0.405 0.000 2.241 229 G HA2 -0.479 nan 3.960 nan 0.000 0.244 229 G HA3 -0.479 nan 3.960 nan 0.000 0.244 229 G C -1.377 173.612 174.900 0.147 0.000 0.998 229 G CA 0.488 45.741 45.100 0.255 0.000 0.621 229 G HN 0.402 8.959 8.290 0.445 0.000 0.519 230 F N 1.308 121.494 119.950 0.395 0.000 2.509 230 F HA 0.979 nan 4.527 nan 0.000 0.334 230 F C -1.684 174.424 175.800 0.513 0.000 1.060 230 F CA -1.170 57.038 58.000 0.347 0.000 0.997 230 F CB 2.402 41.505 39.000 0.173 0.000 1.271 230 F HN -0.681 7.863 8.300 0.718 0.187 0.488 231 F N -4.892 115.292 119.950 0.390 0.000 2.773 231 F HA 0.654 nan 4.527 nan 0.000 0.314 231 F C -2.901 172.958 175.800 0.098 0.000 1.160 231 F CA -1.122 56.938 58.000 0.100 0.000 0.920 231 F CB 2.799 41.602 39.000 -0.329 0.000 1.323 231 F HN 0.766 9.173 8.300 0.179 0.000 0.457 232 K N -1.853 118.639 120.400 0.153 0.000 2.316 232 K HA 0.812 nan 4.320 nan 0.000 0.251 232 K C -2.186 174.628 176.600 0.357 0.000 0.934 232 K CA -1.458 54.897 56.287 0.114 0.000 0.802 232 K CB 3.837 36.261 32.500 -0.126 0.000 1.171 232 K HN 0.363 8.729 8.250 0.193 0.000 0.426 233 I N 1.333 122.134 120.570 0.385 0.000 2.686 233 I HA 0.573 nan 4.170 nan 0.000 0.295 233 I C -2.063 174.277 176.117 0.372 0.000 1.114 233 I CA -2.402 59.184 61.300 0.477 0.000 1.038 233 I CB 4.222 42.539 38.000 0.528 0.000 1.238 233 I HN -0.236 8.190 8.210 0.361 0.000 0.420 234 L N 7.666 129.023 121.223 0.224 0.000 2.653 234 L HA -0.218 nan 4.340 nan 0.000 0.288 234 L C -2.079 174.877 176.870 0.142 0.000 1.243 234 L CA 1.461 56.352 54.840 0.085 0.000 0.906 234 L CB 0.047 42.011 42.059 -0.158 0.000 1.154 234 L HN -0.054 8.284 8.230 0.179 0.000 0.498 235 R N 4.868 125.336 120.500 -0.053 0.000 2.711 235 R HA 0.226 nan 4.340 nan 0.000 0.284 235 R C 0.579 176.798 176.300 -0.135 0.000 0.968 235 R CA -1.397 54.539 56.100 -0.274 0.000 0.924 235 R CB 1.749 31.408 30.300 -1.068 0.000 1.162 235 R HN 0.114 8.256 8.270 -0.070 0.086 0.465 236 G N 5.611 114.408 108.800 -0.004 0.000 2.132 236 G HA2 -0.165 nan 3.960 nan 0.000 0.228 236 G HA3 -0.165 nan 3.960 nan 0.000 0.228 236 G C -0.265 174.675 174.900 0.066 0.000 1.000 236 G CA 0.198 45.304 45.100 0.011 0.000 0.693 236 G HN 0.643 9.357 8.290 0.159 -0.329 0.515 237 Q N -1.540 118.342 119.800 0.137 0.000 1.985 237 Q HA 0.068 nan 4.340 nan 0.000 0.199 237 Q C -1.519 174.592 176.000 0.185 0.000 0.776 237 Q CA -1.391 54.495 55.803 0.139 0.000 0.988 237 Q CB 1.692 30.514 28.738 0.141 0.000 1.224 237 Q HN -0.730 7.819 8.270 0.196 -0.162 0.432 238 D N 0.193 120.721 120.400 0.212 0.000 2.686 238 D HA -0.371 nan 4.640 nan 0.000 0.235 238 D C -1.005 175.431 176.300 0.226 0.000 1.160 238 D CA 1.196 55.319 54.000 0.205 0.000 0.645 238 D CB -0.585 40.297 40.800 0.138 0.000 1.039 238 D HN -0.321 8.607 8.370 0.226 -0.421 0.423 239 H N -1.492 117.698 119.070 0.200 0.000 3.091 239 H HA -0.126 nan 4.556 nan 0.000 0.289 239 H C 0.644 176.132 175.328 0.267 0.000 0.995 239 H CA 1.427 57.603 56.048 0.212 0.000 1.461 239 H CB 0.188 30.074 29.762 0.208 0.000 1.510 239 H HN 0.153 8.667 8.280 0.396 0.004 0.546 240 C N 5.036 124.234 119.300 -0.170 0.000 4.326 240 C HA -0.374 nan 4.460 nan 0.000 0.284 240 C C 0.473 175.576 174.990 0.189 0.000 1.419 240 C CA 0.371 59.429 59.018 0.067 0.000 1.920 240 C CB -2.609 25.294 27.740 0.273 0.000 1.306 240 C HN 1.170 9.247 8.230 -0.254 0.000 0.786 241 G N -2.068 106.823 108.800 0.151 0.000 2.159 241 G HA2 -0.462 nan 3.960 nan 0.000 0.256 241 G HA3 -0.462 nan 3.960 nan 0.000 0.256 241 G C 0.849 175.844 174.900 0.159 0.000 0.977 241 G CA 0.837 46.021 45.100 0.140 0.000 0.652 241 G HN 0.015 8.340 8.290 0.127 0.041 0.531 242 I N 1.463 122.149 120.570 0.193 0.000 2.315 242 I HA -0.396 nan 4.170 nan 0.000 0.251 242 I C -0.082 176.026 176.117 -0.015 0.000 1.125 242 I CA 2.171 63.532 61.300 0.101 0.000 1.392 242 I CB 0.218 38.260 38.000 0.070 0.000 1.065 242 I HN -0.484 7.710 8.210 0.225 0.152 0.424 243 E N -3.444 116.787 120.200 0.051 0.000 2.447 243 E HA -0.010 nan 4.350 nan 0.000 0.195 243 E C 1.713 178.321 176.600 0.013 0.000 1.028 243 E CA 1.429 57.837 56.400 0.014 0.000 0.876 243 E CB -0.010 29.767 29.700 0.129 0.000 0.885 243 E HN -0.523 8.089 8.360 0.124 -0.178 0.500 244 S N 0.260 115.981 115.700 0.036 0.000 2.371 244 S HA -0.199 nan 4.470 nan 0.000 0.224 244 S C 1.008 175.615 174.600 0.011 0.000 1.029 244 S CA 2.057 60.276 58.200 0.030 0.000 0.978 244 S CB 0.478 63.706 63.200 0.046 0.000 0.833 244 S HN -0.430 7.853 8.310 0.059 0.063 0.466 245 E N -0.055 120.149 120.200 0.006 0.000 3.659 245 E HA 0.131 nan 4.350 nan 0.000 0.217 245 E C -1.703 174.876 176.600 -0.035 0.000 1.141 245 E CA -0.897 55.500 56.400 -0.004 0.000 1.340 245 E CB 0.296 30.008 29.700 0.019 0.000 1.295 245 E HN -0.701 7.667 8.360 0.015 0.000 0.434 246 V N 0.916 120.790 119.914 -0.066 0.000 2.509 246 V HA 0.349 nan 4.120 nan 0.000 0.284 246 V C -1.344 174.655 176.094 -0.158 0.000 1.047 246 V CA -0.273 61.960 62.300 -0.112 0.000 0.952 246 V CB 0.678 32.421 31.823 -0.134 0.000 0.988 246 V HN 0.010 8.167 8.190 -0.055 0.000 0.469 247 V N 1.363 121.114 119.914 -0.273 0.000 3.159 247 V HA 1.083 nan 4.120 nan 0.000 0.308 247 V C -2.703 172.827 176.094 -0.941 0.000 1.190 247 V CA -2.571 59.414 62.300 -0.526 0.000 1.037 247 V CB 4.385 35.884 31.823 -0.540 0.000 1.060 247 V HN 0.647 8.692 8.190 -0.241 0.000 0.437 248 A N 0.231 122.209 122.820 -1.404 0.000 2.573 248 A HA 0.723 nan 4.320 nan 0.000 0.310 248 A C -2.557 174.067 177.584 -1.598 0.000 1.142 248 A CA -0.329 50.672 52.037 -1.725 0.000 0.620 248 A CB 2.357 20.961 19.000 -0.660 0.000 1.382 248 A HN 0.421 7.789 8.150 -1.304 0.000 0.545 249 G N -3.626 104.806 108.800 -0.612 0.000 2.489 249 G HA2 0.208 nan 3.960 nan 0.000 0.291 249 G HA3 0.208 nan 3.960 nan 0.000 0.291 249 G C -2.236 172.930 174.900 0.444 0.000 1.487 249 G CA -0.154 44.953 45.100 0.012 0.000 0.795 249 G HN 0.054 8.215 8.290 -0.216 0.000 0.513 250 I N 1.594 122.403 120.570 0.399 0.000 2.488 250 I HA 0.384 nan 4.170 nan 0.000 0.299 250 I C -1.815 174.510 176.117 0.347 0.000 0.984 250 I CA -4.492 56.938 61.300 0.217 0.000 1.250 250 I CB 1.461 39.490 38.000 0.049 0.000 1.389 250 I HN 0.011 8.456 8.210 0.392 0.000 0.488 251 P HA 0.523 nan 4.420 nan 0.000 0.281 251 P C -0.989 176.371 177.300 0.099 0.000 1.264 251 P CA -0.924 62.346 63.100 0.283 0.000 0.824 251 P CB 0.803 32.758 31.700 0.424 0.000 1.092 252 R N 0.570 121.013 120.500 -0.094 0.000 2.148 252 R HA -0.368 nan 4.340 nan 0.000 0.230 252 R C 0.481 176.723 176.300 -0.097 0.000 1.120 252 R CA 1.061 57.022 56.100 -0.232 0.000 0.902 252 R CB -0.957 29.264 30.300 -0.132 0.000 0.839 252 R HN 0.328 8.544 8.270 -0.091 0.000 0.431 253 T N -2.825 111.744 114.554 0.026 0.000 0.541 253 T HA -0.243 nan 4.350 nan 0.000 0.774 253 T C -1.181 173.540 174.700 0.035 0.000 0.992 253 T CA 0.789 62.932 62.100 0.073 0.000 4.077 253 T CB 0.168 69.119 68.868 0.137 0.000 2.303 253 T HN 0.074 8.348 8.240 0.057 0.000 0.398 254 D N 0.000 120.442 120.400 0.071 0.000 6.856 254 D HA 0.000 nan 4.640 nan 0.000 0.175 254 D CA 0.000 54.027 54.000 0.044 0.000 0.868 254 D CB 0.000 40.830 40.800 0.050 0.000 0.688 254 D HN 0.000 8.437 8.370 0.112 0.000 0.683