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 1n4s_1_D DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.919 176.870 0.082 0.000 1.165 18 L CA 0.000 54.871 54.840 0.052 0.000 0.813 18 L CB 0.000 42.082 42.059 0.038 0.000 0.961 19 D N -0.348 120.098 120.400 0.077 0.000 2.217 19 D HA 0.309 4.949 4.640 -0.001 0.000 0.248 19 D C -0.421 175.987 176.300 0.179 0.000 1.008 19 D CA -0.333 53.736 54.000 0.116 0.000 0.914 19 D CB 1.569 42.410 40.800 0.069 0.000 1.182 19 D HN 0.215 nan 8.370 nan 0.000 0.451 20 F N 1.549 121.541 119.950 0.070 0.000 2.462 20 F HA 0.179 4.706 4.527 -0.001 0.000 0.360 20 F C -0.235 175.610 175.800 0.074 0.000 1.134 20 F CA -1.091 56.983 58.000 0.124 0.000 1.148 20 F CB 0.169 39.256 39.000 0.145 0.000 1.147 20 F HN 0.129 nan 8.300 nan 0.000 0.550 21 L N 7.790 128.777 121.223 -0.393 0.000 2.436 21 L HA 0.120 4.459 4.340 -0.001 0.000 0.244 21 L C 1.929 178.302 176.870 -0.829 0.000 1.396 21 L CA 0.513 55.023 54.840 -0.550 0.000 1.217 21 L CB -1.364 40.360 42.059 -0.559 0.000 1.420 21 L HN 0.677 nan 8.230 nan 0.000 0.434 22 R N 0.398 120.444 120.500 -0.758 0.000 2.112 22 R HA -0.220 4.120 4.340 -0.001 0.000 0.242 22 R C 1.323 177.458 176.300 -0.275 0.000 1.137 22 R CA 2.154 57.937 56.100 -0.528 0.000 0.944 22 R CB 0.155 30.387 30.300 -0.114 0.000 0.857 22 R HN 0.459 nan 8.270 nan 0.000 0.435 23 D N -0.257 120.012 120.400 -0.218 0.000 2.123 23 D HA -0.182 4.458 4.640 -0.001 0.000 0.196 23 D C 1.996 178.178 176.300 -0.196 0.000 0.992 23 D CA 1.208 55.120 54.000 -0.147 0.000 0.833 23 D CB -0.270 40.461 40.800 -0.116 0.000 0.954 23 D HN 0.274 nan 8.370 nan 0.000 0.455 24 R N -0.323 119.974 120.500 -0.338 0.000 2.127 24 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 24 R C 2.137 178.211 176.300 -0.376 0.000 1.134 24 R CA 1.118 56.992 56.100 -0.376 0.000 0.975 24 R CB 0.009 30.005 30.300 -0.508 0.000 0.865 24 R HN 0.340 nan 8.270 nan 0.000 0.447 25 H N -1.025 117.881 119.070 -0.275 0.000 2.436 25 H HA -0.020 4.535 4.556 -0.001 0.000 0.294 25 H C 2.124 177.360 175.328 -0.154 0.000 1.048 25 H CA 1.260 57.121 56.048 -0.311 0.000 1.353 25 H CB -0.072 29.499 29.762 -0.319 0.000 1.414 25 H HN 0.053 nan 8.280 nan 0.000 0.536 26 V N 0.962 120.915 119.914 0.065 0.000 2.343 26 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 26 V C 2.624 178.781 176.094 0.104 0.000 1.051 26 V CA 1.676 64.065 62.300 0.148 0.000 1.036 26 V CB -0.345 31.529 31.823 0.086 0.000 0.654 26 V HN 0.189 nan 8.190 nan 0.000 0.451 27 R N -0.736 119.776 120.500 0.021 0.000 2.073 27 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 27 R C 2.109 178.415 176.300 0.011 0.000 1.134 27 R CA 1.871 57.970 56.100 -0.001 0.000 0.952 27 R CB -0.680 29.595 30.300 -0.041 0.000 0.850 27 R HN 0.523 nan 8.270 nan 0.000 0.433 28 F N -0.011 119.847 119.950 -0.154 0.000 2.091 28 F HA -0.243 4.283 4.527 -0.001 0.000 0.299 28 F C 1.620 177.354 175.800 -0.108 0.000 1.103 28 F CA 1.682 59.568 58.000 -0.190 0.000 1.228 28 F CB -0.321 38.492 39.000 -0.311 0.000 0.984 28 F HN 0.003 nan 8.300 nan 0.000 0.477 29 F N 0.312 120.379 119.950 0.195 0.000 2.216 29 F HA -0.225 4.301 4.527 -0.001 0.000 0.300 29 F C 2.518 178.271 175.800 -0.079 0.000 1.085 29 F CA 1.053 59.090 58.000 0.062 0.000 1.326 29 F CB -0.513 38.553 39.000 0.111 0.000 1.027 29 F HN 0.055 nan 8.300 nan 0.000 0.497 30 Q N 0.068 119.934 119.800 0.111 0.000 2.084 30 Q HA -0.188 4.151 4.340 -0.001 0.000 0.202 30 Q C 2.170 178.122 176.000 -0.080 0.000 0.978 30 Q CA 1.236 57.042 55.803 0.005 0.000 0.844 30 Q CB -0.246 28.489 28.738 -0.004 0.000 0.898 30 Q HN 0.397 nan 8.270 nan 0.000 0.426 31 R N -0.311 120.106 120.500 -0.138 0.000 2.148 31 R HA -0.074 4.265 4.340 -0.001 0.000 0.227 31 R C 2.319 178.464 176.300 -0.258 0.000 1.103 31 R CA 1.028 57.003 56.100 -0.208 0.000 0.983 31 R CB -0.201 29.940 30.300 -0.265 0.000 0.874 31 R HN 0.271 nan 8.270 nan 0.000 0.451 32 C N 0.111 119.246 119.300 -0.274 0.000 2.435 32 C HA 0.007 4.466 4.460 -0.001 0.000 0.279 32 C C 1.985 176.865 174.990 -0.184 0.000 1.321 32 C CA 0.290 59.158 59.018 -0.249 0.000 1.752 32 C CB -0.540 27.119 27.740 -0.135 0.000 1.959 32 C HN 0.384 nan 8.230 nan 0.000 0.500 33 L N 0.690 121.821 121.223 -0.155 0.000 2.552 33 L HA 0.032 4.372 4.340 -0.001 0.000 0.227 33 L C 1.962 178.707 176.870 -0.209 0.000 1.146 33 L CA 1.381 56.109 54.840 -0.187 0.000 0.858 33 L CB -1.433 40.532 42.059 -0.156 0.000 0.969 33 L HN 0.562 nan 8.230 nan 0.000 0.451 34 Q N -1.241 118.451 119.800 -0.180 0.000 2.349 34 Q HA 0.228 4.567 4.340 -0.001 0.000 0.455 34 Q C -0.286 175.620 176.000 -0.156 0.000 1.031 34 Q CA 0.055 55.760 55.803 -0.163 0.000 0.693 34 Q CB 0.329 28.987 28.738 -0.133 0.000 3.634 34 Q HN 0.039 nan 8.270 nan 0.000 0.358 35 V N 1.738 121.573 119.914 -0.132 0.000 2.487 35 V HA 0.371 4.491 4.120 -0.001 0.000 0.298 35 V C -0.787 175.246 176.094 -0.101 0.000 1.028 35 V CA -0.503 61.735 62.300 -0.103 0.000 0.860 35 V CB 1.555 33.335 31.823 -0.073 0.000 0.991 35 V HN 0.290 nan 8.190 nan 0.000 0.427 36 L N 5.494 126.669 121.223 -0.080 0.000 2.331 36 L HA 0.623 4.962 4.340 -0.001 0.000 0.275 36 L C -2.267 174.656 176.870 0.088 0.000 1.022 36 L CA -1.784 53.023 54.840 -0.056 0.000 0.812 36 L CB 1.517 43.500 42.059 -0.128 0.000 1.257 36 L HN 0.418 nan 8.230 nan 0.000 0.435 37 P HA 0.063 nan 4.420 nan 0.000 0.274 37 P C 0.382 177.791 177.300 0.181 0.000 1.237 37 P CA -0.468 62.738 63.100 0.176 0.000 0.793 37 P CB 0.678 32.486 31.700 0.180 0.000 0.977 38 E N 1.578 121.824 120.200 0.077 0.000 2.333 38 E HA -0.244 4.105 4.350 -0.001 0.000 0.200 38 E C 1.472 178.069 176.600 -0.004 0.000 1.010 38 E CA 0.591 57.019 56.400 0.047 0.000 0.841 38 E CB 0.134 29.847 29.700 0.023 0.000 0.757 38 E HN 0.252 nan 8.360 nan 0.000 0.508 39 R N -0.077 120.363 120.500 -0.100 0.000 2.328 39 R HA -0.153 4.187 4.340 -0.001 0.000 0.207 39 R C 0.372 176.445 176.300 -0.378 0.000 1.056 39 R CA 0.902 56.842 56.100 -0.266 0.000 1.016 39 R CB -0.890 29.175 30.300 -0.392 0.000 0.872 39 R HN 0.358 nan 8.270 nan 0.000 0.471 40 Y N 1.739 122.052 120.300 0.022 0.000 2.571 40 Y HA 0.126 4.675 4.550 -0.001 0.000 0.275 40 Y C 2.090 178.006 175.900 0.027 0.000 1.179 40 Y CA 0.212 58.330 58.100 0.030 0.000 1.242 40 Y CB 0.419 38.893 38.460 0.024 0.000 1.126 40 Y HN 0.165 nan 8.280 nan 0.000 0.524 41 S N -0.664 115.094 115.700 0.097 0.000 2.419 41 S HA -0.245 4.224 4.470 -0.001 0.000 0.235 41 S C 2.017 176.649 174.600 0.053 0.000 1.019 41 S CA 1.471 59.713 58.200 0.069 0.000 0.982 41 S CB -0.771 62.452 63.200 0.038 0.000 0.789 41 S HN 0.492 nan 8.310 nan 0.000 0.490 42 S N 1.275 117.007 115.700 0.053 0.000 2.603 42 S HA 0.206 4.676 4.470 -0.001 0.000 0.229 42 S C 1.395 176.025 174.600 0.050 0.000 0.972 42 S CA 0.363 58.587 58.200 0.041 0.000 0.935 42 S CB -0.678 62.549 63.200 0.046 0.000 0.769 42 S HN 0.582 nan 8.310 nan 0.000 0.536 43 L N 0.478 121.750 121.223 0.082 0.000 2.607 43 L HA 0.282 4.622 4.340 -0.001 0.000 0.228 43 L C 2.422 179.315 176.870 0.038 0.000 1.123 43 L CA 0.198 55.086 54.840 0.081 0.000 0.890 43 L CB -0.252 41.890 42.059 0.137 0.000 1.103 43 L HN 0.226 nan 8.230 nan 0.000 0.468 44 E N 1.395 121.606 120.200 0.018 0.000 2.086 44 E HA -0.279 4.070 4.350 -0.001 0.000 0.205 44 E C 2.016 178.576 176.600 -0.065 0.000 1.027 44 E CA 2.509 58.909 56.400 0.000 0.000 0.830 44 E CB -0.231 29.457 29.700 -0.020 0.000 0.751 44 E HN 0.438 nan 8.360 nan 0.000 0.456 45 T N -2.431 111.996 114.554 -0.211 0.000 3.163 45 T HA 0.011 4.361 4.350 -0.001 0.000 0.260 45 T C 1.043 175.651 174.700 -0.152 0.000 1.156 45 T CA 0.718 62.624 62.100 -0.324 0.000 1.072 45 T CB -0.304 68.261 68.868 -0.505 0.000 0.937 45 T HN 0.146 nan 8.240 nan 0.000 0.528 46 S N -0.561 115.092 115.700 -0.078 0.000 2.835 46 S HA 0.416 4.885 4.470 -0.001 0.000 0.248 46 S C 1.074 175.674 174.600 -0.001 0.000 1.070 46 S CA -0.964 57.196 58.200 -0.067 0.000 1.090 46 S CB 0.179 63.336 63.200 -0.071 0.000 0.978 46 S HN 0.313 nan 8.310 nan 0.000 0.510 47 R N 0.214 120.754 120.500 0.066 0.000 2.120 47 R HA 0.061 4.401 4.340 -0.001 0.000 0.234 47 R C 1.925 178.336 176.300 0.186 0.000 1.123 47 R CA 1.073 57.255 56.100 0.138 0.000 0.975 47 R CB -0.405 30.039 30.300 0.240 0.000 0.866 47 R HN 0.393 nan 8.270 nan 0.000 0.446 48 L N 0.904 122.219 121.223 0.153 0.000 2.083 48 L HA -0.151 4.189 4.340 -0.001 0.000 0.209 48 L C 2.308 179.146 176.870 -0.054 0.000 1.083 48 L CA 2.284 57.183 54.840 0.099 0.000 0.752 48 L CB -0.843 41.170 42.059 -0.078 0.000 0.899 48 L HN 0.274 nan 8.230 nan 0.000 0.433 49 T N -3.505 110.955 114.554 -0.157 0.000 2.951 49 T HA -0.072 4.277 4.350 -0.001 0.000 0.268 49 T C 1.938 176.335 174.700 -0.504 0.000 1.073 49 T CA 0.851 62.731 62.100 -0.365 0.000 1.134 49 T CB -0.389 68.254 68.868 -0.376 0.000 0.884 49 T HN 0.185 nan 8.240 nan 0.000 0.479 50 I N 2.300 122.745 120.570 -0.209 0.000 2.252 50 I HA 0.050 4.220 4.170 -0.001 0.000 0.245 50 I C 3.120 179.183 176.117 -0.090 0.000 1.102 50 I CA 1.045 62.300 61.300 -0.076 0.000 1.385 50 I CB -1.759 36.256 38.000 0.024 0.000 1.064 50 I HN 0.390 nan 8.210 nan 0.000 0.414 51 A N 0.811 123.593 122.820 -0.064 0.000 1.908 51 A HA -0.274 4.046 4.320 -0.001 0.000 0.218 51 A C 2.310 179.801 177.584 -0.156 0.000 1.181 51 A CA 1.550 53.548 52.037 -0.065 0.000 0.627 51 A CB -1.122 17.939 19.000 0.101 0.000 0.818 51 A HN 0.396 nan 8.150 nan 0.000 0.445 52 F N -0.055 119.681 119.950 -0.357 0.000 2.095 52 F HA -0.185 4.342 4.527 -0.001 0.000 0.298 52 F C 1.993 177.458 175.800 -0.558 0.000 1.104 52 F CA 1.749 59.459 58.000 -0.483 0.000 1.232 52 F CB -0.540 38.090 39.000 -0.616 0.000 0.987 52 F HN 0.260 nan 8.300 nan 0.000 0.475 53 F N 0.300 119.863 119.950 -0.644 0.000 2.126 53 F HA -0.246 4.281 4.527 -0.001 0.000 0.299 53 F C 2.623 177.865 175.800 -0.930 0.000 1.096 53 F CA 0.649 58.086 58.000 -0.939 0.000 1.255 53 F CB -0.887 37.910 39.000 -0.338 0.000 0.997 53 F HN 0.152 nan 8.300 nan 0.000 0.479 54 A N 0.367 122.947 122.820 -0.400 0.000 1.872 54 A HA -0.080 4.239 4.320 -0.001 0.000 0.214 54 A C 2.145 179.367 177.584 -0.603 0.000 1.187 54 A CA 1.086 52.828 52.037 -0.492 0.000 0.614 54 A CB -0.928 18.007 19.000 -0.108 0.000 0.826 54 A HN 0.342 nan 8.150 nan 0.000 0.442 55 L N -1.008 119.935 121.223 -0.466 0.000 2.027 55 L HA -0.120 4.220 4.340 -0.001 0.000 0.206 55 L C 2.874 179.466 176.870 -0.464 0.000 1.074 55 L CA 1.541 56.156 54.840 -0.375 0.000 0.745 55 L CB -0.476 41.422 42.059 -0.268 0.000 0.898 55 L HN 0.449 nan 8.230 nan 0.000 0.433 56 S N -0.182 115.086 115.700 -0.720 0.000 2.423 56 S HA -0.102 4.367 4.470 -0.001 0.000 0.231 56 S C 1.923 176.276 174.600 -0.412 0.000 1.014 56 S CA 1.183 58.990 58.200 -0.656 0.000 0.965 56 S CB -0.292 62.152 63.200 -1.261 0.000 0.785 56 S HN 0.535 nan 8.310 nan 0.000 0.495 57 G N 1.174 109.577 108.800 -0.660 0.000 2.394 57 G HA2 -0.042 3.917 3.960 -0.001 0.000 0.215 57 G HA3 -0.042 3.917 3.960 -0.001 0.000 0.215 57 G C 1.355 176.036 174.900 -0.364 0.000 1.165 57 G CA 0.543 45.252 45.100 -0.653 0.000 0.784 57 G HN 0.506 nan 8.290 nan 0.000 0.535 58 L N 0.328 121.326 121.223 -0.375 0.000 2.141 58 L HA -0.014 4.325 4.340 -0.001 0.000 0.209 58 L C 2.493 179.336 176.870 -0.045 0.000 1.094 58 L CA 1.124 55.920 54.840 -0.072 0.000 0.763 58 L CB -0.232 41.788 42.059 -0.065 0.000 0.908 58 L HN 0.165 nan 8.230 nan 0.000 0.437 59 D N 0.102 120.438 120.400 -0.107 0.000 2.117 59 D HA -0.234 4.405 4.640 -0.001 0.000 0.198 59 D C 2.137 178.421 176.300 -0.027 0.000 0.982 59 D CA 1.273 55.235 54.000 -0.065 0.000 0.828 59 D CB 0.096 40.840 40.800 -0.094 0.000 0.967 59 D HN 0.011 nan 8.370 nan 0.000 0.464 60 M N -0.326 119.252 119.600 -0.035 0.000 2.279 60 M HA 0.052 4.531 4.480 -0.001 0.000 0.264 60 M C 1.440 177.765 176.300 0.041 0.000 1.062 60 M CA 1.084 56.376 55.300 -0.014 0.000 1.099 60 M CB -0.022 32.547 32.600 -0.052 0.000 1.394 60 M HN 0.077 nan 8.290 nan 0.000 0.426 61 L N -1.196 120.080 121.223 0.088 0.000 2.628 61 L HA 0.111 4.451 4.340 -0.001 0.000 0.229 61 L C 0.141 177.071 176.870 0.100 0.000 1.137 61 L CA -0.172 54.758 54.840 0.149 0.000 0.909 61 L CB -0.420 41.782 42.059 0.238 0.000 1.137 61 L HN 0.246 nan 8.230 nan 0.000 0.470 62 D N 0.625 121.059 120.400 0.057 0.000 2.697 62 D HA -0.205 4.435 4.640 -0.001 0.000 0.238 62 D C 0.162 176.487 176.300 0.041 0.000 1.152 62 D CA 0.701 54.725 54.000 0.039 0.000 0.666 62 D CB -0.706 40.119 40.800 0.041 0.000 1.037 62 D HN 0.208 nan 8.370 nan 0.000 0.423 63 S N -0.082 115.641 115.700 0.039 0.000 2.977 63 S HA 0.198 4.667 4.470 -0.001 0.000 0.250 63 S C 1.467 176.078 174.600 0.018 0.000 1.005 63 S CA -0.604 57.619 58.200 0.038 0.000 1.081 63 S CB 0.247 63.487 63.200 0.066 0.000 1.018 63 S HN 0.398 nan 8.310 nan 0.000 0.539 64 L N 2.111 123.334 121.223 0.001 0.000 2.549 64 L HA -0.086 4.254 4.340 -0.001 0.000 0.229 64 L C 1.898 178.763 176.870 -0.007 0.000 1.158 64 L CA 1.020 55.851 54.840 -0.015 0.000 0.842 64 L CB -0.191 41.853 42.059 -0.025 0.000 0.952 64 L HN 0.473 nan 8.230 nan 0.000 0.452 65 D N -0.169 120.232 120.400 0.001 0.000 2.363 65 D HA -0.105 4.534 4.640 -0.001 0.000 0.220 65 D C 1.638 177.938 176.300 0.000 0.000 0.994 65 D CA 0.867 54.868 54.000 0.002 0.000 0.890 65 D CB -0.091 40.712 40.800 0.005 0.000 0.906 65 D HN 0.370 nan 8.370 nan 0.000 0.530 66 V N -0.854 119.061 119.914 0.001 0.000 3.646 66 V HA 0.153 4.273 4.120 -0.001 0.000 0.277 66 V C 0.673 176.760 176.094 -0.012 0.000 1.274 66 V CA -0.050 62.249 62.300 -0.002 0.000 1.164 66 V CB -0.884 30.942 31.823 0.006 0.000 0.926 66 V HN 0.158 nan 8.190 nan 0.000 0.442 67 V N -2.453 117.452 119.914 -0.015 0.000 3.040 67 V HA 0.608 4.727 4.120 -0.001 0.000 0.312 67 V C -0.387 175.699 176.094 -0.015 0.000 1.115 67 V CA -0.941 61.345 62.300 -0.024 0.000 0.998 67 V CB 1.948 33.750 31.823 -0.035 0.000 1.042 67 V HN 0.229 nan 8.190 nan 0.000 0.433 68 N N 2.170 120.861 118.700 -0.014 0.000 2.555 68 N HA 0.239 4.979 4.740 -0.001 0.000 0.244 68 N C 0.855 176.374 175.510 0.014 0.000 1.114 68 N CA -0.067 52.984 53.050 0.001 0.000 0.963 68 N CB 0.932 39.420 38.487 0.002 0.000 1.276 68 N HN 0.813 nan 8.380 nan 0.000 0.510 69 K N 1.474 121.885 120.400 0.017 0.000 2.113 69 K HA -0.160 4.160 4.320 -0.001 0.000 0.208 69 K C 0.733 177.367 176.600 0.057 0.000 1.047 69 K CA 1.282 57.586 56.287 0.029 0.000 0.928 69 K CB 0.274 32.788 32.500 0.023 0.000 0.716 69 K HN 0.497 nan 8.250 nan 0.000 0.446 70 D N 1.027 121.463 120.400 0.059 0.000 2.117 70 D HA -0.131 4.508 4.640 -0.001 0.000 0.198 70 D C 1.529 177.895 176.300 0.111 0.000 0.982 70 D CA 1.131 55.181 54.000 0.084 0.000 0.828 70 D CB -0.152 40.688 40.800 0.067 0.000 0.967 70 D HN 0.167 nan 8.370 nan 0.000 0.464 71 D N 0.783 121.237 120.400 0.091 0.000 2.084 71 D HA -0.082 4.558 4.640 -0.001 0.000 0.194 71 D C 2.345 178.749 176.300 0.174 0.000 0.990 71 D CA 0.444 54.511 54.000 0.113 0.000 0.826 71 D CB -0.347 40.486 40.800 0.054 0.000 0.971 71 D HN 0.267 nan 8.370 nan 0.000 0.453 72 I N 0.824 121.473 120.570 0.131 0.000 2.286 72 I HA -0.223 3.947 4.170 -0.001 0.000 0.248 72 I C 2.378 178.646 176.117 0.253 0.000 1.115 72 I CA 0.692 62.105 61.300 0.188 0.000 1.392 72 I CB -0.187 37.866 38.000 0.088 0.000 1.065 72 I HN -0.019 nan 8.210 nan 0.000 0.418 73 I N 0.429 121.107 120.570 0.179 0.000 2.286 73 I HA -0.236 3.934 4.170 -0.001 0.000 0.248 73 I C 2.513 178.787 176.117 0.263 0.000 1.115 73 I CA 1.160 62.561 61.300 0.168 0.000 1.392 73 I CB -0.373 37.734 38.000 0.178 0.000 1.065 73 I HN 0.238 nan 8.210 nan 0.000 0.418 74 E N -0.082 120.298 120.200 0.301 0.000 2.106 74 E HA -0.246 4.103 4.350 -0.001 0.000 0.192 74 E C 1.730 178.536 176.600 0.344 0.000 0.984 74 E CA 1.083 57.682 56.400 0.332 0.000 0.806 74 E CB -0.408 29.493 29.700 0.334 0.000 0.750 74 E HN 0.600 nan 8.360 nan 0.000 0.458 75 W N 1.857 123.289 121.300 0.220 0.000 2.355 75 W HA -0.129 4.531 4.660 -0.001 0.000 0.309 75 W C 1.977 178.560 176.519 0.105 0.000 1.206 75 W CA 1.404 58.881 57.345 0.221 0.000 1.284 75 W CB -0.449 29.110 29.460 0.165 0.000 1.145 75 W HN -0.066 nan 8.180 nan 0.000 0.502 76 I N -0.609 119.957 120.570 -0.006 0.000 2.226 76 I HA -0.362 3.807 4.170 -0.001 0.000 0.245 76 I C 2.074 178.091 176.117 -0.166 0.000 1.100 76 I CA 1.397 62.532 61.300 -0.275 0.000 1.374 76 I CB -0.852 37.028 38.000 -0.199 0.000 1.057 76 I HN -0.066 nan 8.210 nan 0.000 0.413 77 Y N 1.038 121.329 120.300 -0.014 0.000 2.421 77 Y HA -0.197 4.352 4.550 -0.001 0.000 0.292 77 Y C 2.914 178.668 175.900 -0.242 0.000 1.136 77 Y CA 1.267 59.339 58.100 -0.047 0.000 1.255 77 Y CB -0.601 37.838 38.460 -0.035 0.000 0.991 77 Y HN 0.266 nan 8.280 nan 0.000 0.552 78 S N -1.008 114.556 115.700 -0.226 0.000 2.515 78 S HA -0.053 4.417 4.470 -0.001 0.000 0.231 78 S C 1.506 175.881 174.600 -0.375 0.000 0.987 78 S CA 0.611 58.531 58.200 -0.467 0.000 0.936 78 S CB -0.619 62.079 63.200 -0.837 0.000 0.766 78 S HN 0.481 nan 8.310 nan 0.000 0.528 79 L N 0.491 121.509 121.223 -0.341 0.000 2.592 79 L HA 0.281 4.621 4.340 -0.001 0.000 0.227 79 L C 1.291 177.956 176.870 -0.342 0.000 1.127 79 L CA -0.021 54.642 54.840 -0.294 0.000 0.884 79 L CB -0.195 41.687 42.059 -0.295 0.000 1.065 79 L HN 0.402 nan 8.230 nan 0.000 0.457 80 Q N 1.351 120.823 119.800 -0.546 0.000 2.304 80 Q HA 0.196 4.535 4.340 -0.001 0.000 0.260 80 Q C -0.712 174.972 176.000 -0.527 0.000 0.965 80 Q CA -0.261 54.953 55.803 -0.982 0.000 0.898 80 Q CB 1.494 29.609 28.738 -1.040 0.000 1.196 80 Q HN -0.019 nan 8.270 nan 0.000 0.402 81 V N 6.901 126.539 119.914 -0.459 0.000 2.356 81 V HA 0.171 4.290 4.120 -0.001 0.000 0.258 81 V C 0.196 176.143 176.094 -0.245 0.000 1.065 81 V CA -0.142 61.994 62.300 -0.275 0.000 0.935 81 V CB 0.106 31.811 31.823 -0.197 0.000 1.061 81 V HN 0.720 nan 8.190 nan 0.000 0.484 82 L N 7.847 128.945 121.223 -0.208 0.000 2.399 82 L HA 0.490 4.829 4.340 -0.001 0.000 0.266 82 L C -1.844 174.953 176.870 -0.122 0.000 1.114 82 L CA -1.830 52.911 54.840 -0.165 0.000 0.804 82 L CB 1.401 43.368 42.059 -0.154 0.000 1.146 82 L HN 0.381 nan 8.230 nan 0.000 0.451 83 P HA 0.072 nan 4.420 nan 0.000 0.271 83 P C -0.525 176.731 177.300 -0.074 0.000 1.218 83 P CA -0.358 62.694 63.100 -0.081 0.000 0.780 83 P CB 0.661 32.317 31.700 -0.073 0.000 0.901 84 T N -1.942 112.574 114.554 -0.063 0.000 2.766 84 T HA 0.263 4.613 4.350 -0.001 0.000 0.295 84 T C 1.744 176.413 174.700 -0.051 0.000 1.024 84 T CA 0.265 62.332 62.100 -0.056 0.000 1.018 84 T CB -0.231 68.607 68.868 -0.049 0.000 1.002 84 T HN 0.454 nan 8.240 nan 0.000 0.532 85 E N 1.164 121.337 120.200 -0.046 0.000 2.108 85 E HA -0.263 4.087 4.350 -0.001 0.000 0.203 85 E C 1.531 178.107 176.600 -0.040 0.000 1.022 85 E CA 1.994 58.369 56.400 -0.042 0.000 0.823 85 E CB -1.422 28.256 29.700 -0.037 0.000 0.744 85 E HN 0.976 nan 8.360 nan 0.000 0.456 86 D N -0.603 119.774 120.400 -0.038 0.000 2.363 86 D HA -0.040 4.599 4.640 -0.001 0.000 0.226 86 D C 0.339 176.616 176.300 -0.038 0.000 1.020 86 D CA 0.359 54.338 54.000 -0.036 0.000 0.892 86 D CB -0.496 40.284 40.800 -0.034 0.000 0.900 86 D HN 0.509 nan 8.370 nan 0.000 0.531 87 R N 0.065 120.540 120.500 -0.043 0.000 3.387 87 R HA -0.165 4.174 4.340 -0.001 0.000 0.254 87 R C 0.472 176.746 176.300 -0.043 0.000 1.006 87 R CA 0.883 56.956 56.100 -0.045 0.000 0.677 87 R CB -2.736 27.538 30.300 -0.043 0.000 1.063 87 R HN 0.454 nan 8.270 nan 0.000 0.453 88 S N -0.328 115.346 115.700 -0.043 0.000 2.577 88 S HA 0.002 4.471 4.470 -0.001 0.000 0.219 88 S C 0.903 175.475 174.600 -0.045 0.000 0.962 88 S CA 0.090 58.265 58.200 -0.042 0.000 0.921 88 S CB 0.178 63.354 63.200 -0.040 0.000 0.789 88 S HN 0.544 nan 8.310 nan 0.000 0.497 89 N N 1.115 119.785 118.700 -0.049 0.000 2.351 89 N HA 0.221 4.960 4.740 -0.001 0.000 0.254 89 N C 0.784 176.262 175.510 -0.053 0.000 1.241 89 N CA -0.407 52.611 53.050 -0.052 0.000 0.883 89 N CB -0.513 37.940 38.487 -0.056 0.000 1.202 89 N HN 0.316 nan 8.380 nan 0.000 0.512 90 L N 0.207 121.401 121.223 -0.049 0.000 2.042 90 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 90 L C 0.907 177.752 176.870 -0.043 0.000 1.076 90 L CA 1.504 56.316 54.840 -0.048 0.000 0.749 90 L CB -0.310 41.724 42.059 -0.042 0.000 0.893 90 L HN 0.066 nan 8.230 nan 0.000 0.432 91 D N -0.083 120.294 120.400 -0.038 0.000 2.403 91 D HA -0.115 4.525 4.640 -0.001 0.000 0.227 91 D C 1.508 177.787 176.300 -0.036 0.000 0.995 91 D CA 0.853 54.834 54.000 -0.033 0.000 0.928 91 D CB 0.019 40.800 40.800 -0.032 0.000 0.887 91 D HN 0.313 nan 8.370 nan 0.000 0.529 92 R N -0.957 119.517 120.500 -0.044 0.000 2.565 92 R HA 0.243 4.582 4.340 -0.001 0.000 0.347 92 R C -0.143 176.123 176.300 -0.057 0.000 1.010 92 R CA -0.243 55.829 56.100 -0.046 0.000 1.126 92 R CB 0.415 30.686 30.300 -0.048 0.000 1.331 92 R HN 0.070 nan 8.270 nan 0.000 0.552 93 C N 0.666 119.930 119.300 -0.061 0.000 2.520 93 C HA 0.789 5.249 4.460 -0.001 0.000 0.376 93 C C 1.399 176.352 174.990 -0.062 0.000 1.268 93 C CA 0.310 59.279 59.018 -0.083 0.000 2.414 93 C CB 1.003 28.691 27.740 -0.088 0.000 2.521 93 C HN 0.786 nan 8.230 nan 0.000 0.618 94 G N 0.552 109.293 108.800 -0.098 0.000 2.366 94 G HA2 0.256 4.216 3.960 -0.001 0.000 0.190 94 G HA3 0.256 4.216 3.960 -0.001 0.000 0.190 94 G C -1.627 173.213 174.900 -0.099 0.000 1.299 94 G CA -0.531 44.576 45.100 0.012 0.000 1.056 94 G HN 0.431 nan 8.290 nan 0.000 0.468 95 F N 1.238 121.145 119.950 -0.072 0.000 2.577 95 F HA 0.771 5.298 4.527 -0.001 0.000 0.318 95 F C 0.863 176.618 175.800 -0.074 0.000 1.065 95 F CA -0.717 57.222 58.000 -0.102 0.000 0.929 95 F CB 2.129 41.043 39.000 -0.143 0.000 1.237 95 F HN 0.409 nan 8.300 nan 0.000 0.468 96 R N 0.105 120.639 120.500 0.058 0.000 2.532 96 R HA 0.477 4.817 4.340 -0.001 0.000 0.272 96 R C 1.025 177.348 176.300 0.038 0.000 1.032 96 R CA -0.306 55.820 56.100 0.044 0.000 1.089 96 R CB 0.640 30.921 30.300 -0.031 0.000 1.098 96 R HN 0.911 nan 8.270 nan 0.000 0.526 97 G N -0.159 108.685 108.800 0.072 0.000 2.511 97 G HA2 -0.087 3.873 3.960 -0.001 0.000 0.217 97 G HA3 -0.087 3.873 3.960 -0.001 0.000 0.217 97 G C 0.266 175.204 174.900 0.064 0.000 1.133 97 G CA 0.863 45.971 45.100 0.013 0.000 0.792 97 G HN 0.631 nan 8.290 nan 0.000 0.539 98 S N -1.902 113.887 115.700 0.148 0.000 2.671 98 S HA 0.343 4.813 4.470 -0.001 0.000 0.270 98 S C 0.263 174.965 174.600 0.171 0.000 1.166 98 S CA 0.465 58.781 58.200 0.193 0.000 0.868 98 S CB 0.705 64.080 63.200 0.293 0.000 1.190 98 S HN 0.518 nan 8.310 nan 0.000 0.494 99 S N 0.260 116.073 115.700 0.187 0.000 2.618 99 S HA 0.156 4.625 4.470 -0.001 0.000 0.242 99 S C 1.185 175.824 174.600 0.066 0.000 0.972 99 S CA 0.101 58.349 58.200 0.080 0.000 1.004 99 S CB -1.334 61.949 63.200 0.139 0.000 0.778 99 S HN 1.024 nan 8.310 nan 0.000 0.459 100 Y N 0.377 120.702 120.300 0.043 0.000 2.556 100 Y HA 0.155 4.705 4.550 -0.001 0.000 0.290 100 Y C 1.367 177.282 175.900 0.024 0.000 1.149 100 Y CA 0.149 58.273 58.100 0.039 0.000 1.329 100 Y CB -0.663 37.818 38.460 0.035 0.000 0.975 100 Y HN 0.324 nan 8.280 nan 0.000 0.561 101 L N 0.381 121.262 121.223 -0.569 0.000 2.492 101 L HA 0.180 4.520 4.340 -0.001 0.000 0.223 101 L C 1.844 178.635 176.870 -0.132 0.000 1.132 101 L CA 0.951 55.537 54.840 -0.423 0.000 0.850 101 L CB -0.538 41.149 42.059 -0.619 0.000 0.966 101 L HN 0.652 nan 8.230 nan 0.000 0.454 102 G N 0.713 109.470 108.800 -0.071 0.000 2.141 102 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.242 102 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.242 102 G C 0.272 175.186 174.900 0.023 0.000 0.982 102 G CA -0.283 44.824 45.100 0.013 0.000 0.662 102 G HN 0.266 nan 8.290 nan 0.000 0.527 103 I N 3.038 123.594 120.570 -0.023 0.000 2.556 103 I HA 0.191 4.360 4.170 -0.001 0.000 0.284 103 I C -0.778 175.352 176.117 0.022 0.000 1.114 103 I CA -1.548 59.749 61.300 -0.005 0.000 1.418 103 I CB 0.575 38.531 38.000 -0.074 0.000 1.394 103 I HN 0.025 nan 8.210 nan 0.000 0.552 104 P HA -0.098 nan 4.420 nan 0.000 0.262 104 P C -0.424 176.932 177.300 0.094 0.000 1.182 104 P CA -0.084 63.063 63.100 0.078 0.000 0.761 104 P CB 0.321 32.057 31.700 0.059 0.000 0.795 105 F N 3.720 123.676 119.950 0.009 0.000 2.580 105 F HA -0.013 4.513 4.527 -0.001 0.000 0.398 105 F C 0.548 176.350 175.800 0.005 0.000 1.023 105 F CA 0.887 58.896 58.000 0.015 0.000 1.188 105 F CB -0.099 38.925 39.000 0.042 0.000 1.005 105 F HN 0.358 nan 8.300 nan 0.000 0.546 106 N N 7.631 126.028 118.700 -0.505 0.000 2.664 106 N HA 0.281 5.020 4.740 -0.001 0.000 0.268 106 N C -2.890 172.347 175.510 -0.456 0.000 1.222 106 N CA -1.809 51.036 53.050 -0.341 0.000 0.805 106 N CB 1.337 39.721 38.487 -0.172 0.000 1.399 106 N HN 0.153 nan 8.380 nan 0.000 0.547 107 P HA 0.071 nan 4.420 nan 0.000 0.235 107 P C -0.676 176.522 177.300 -0.169 0.000 1.720 107 P CA 0.199 63.140 63.100 -0.265 0.000 1.003 107 P CB -0.585 31.057 31.700 -0.095 0.000 1.968 108 S N -1.178 114.412 115.700 -0.184 0.000 3.549 108 S HA -0.231 4.239 4.470 -0.001 0.000 0.366 108 S C 1.361 175.848 174.600 -0.188 0.000 1.012 108 S CA 1.597 59.686 58.200 -0.185 0.000 1.141 108 S CB -1.608 61.474 63.200 -0.195 0.000 0.910 108 S HN 0.745 nan 8.310 nan 0.000 0.471 109 K N 1.146 121.458 120.400 -0.147 0.000 2.118 109 K HA 0.221 4.541 4.320 -0.001 0.000 0.214 109 K C 0.628 177.172 176.600 -0.095 0.000 1.023 109 K CA 1.042 57.262 56.287 -0.111 0.000 0.948 109 K CB -0.500 31.955 32.500 -0.074 0.000 0.851 109 K HN 0.583 nan 8.250 nan 0.000 0.455 110 N N 1.463 120.116 118.700 -0.079 0.000 2.317 110 N HA 0.194 4.934 4.740 -0.001 0.000 0.245 110 N C -2.177 173.285 175.510 -0.079 0.000 1.294 110 N CA -1.204 51.806 53.050 -0.067 0.000 0.924 110 N CB -0.029 38.428 38.487 -0.050 0.000 1.186 110 N HN 0.300 nan 8.380 nan 0.000 0.495 111 P HA 0.085 nan 4.420 nan 0.000 0.296 111 P C 0.097 177.350 177.300 -0.079 0.000 1.295 111 P CA -0.254 62.802 63.100 -0.074 0.000 0.754 111 P CB -0.021 31.643 31.700 -0.060 0.000 1.311 112 G N -0.642 108.112 108.800 -0.078 0.000 2.372 112 G HA2 0.446 4.406 3.960 -0.001 0.000 0.283 112 G HA3 0.446 4.406 3.960 -0.001 0.000 0.283 112 G C -0.148 174.718 174.900 -0.057 0.000 1.177 112 G CA -0.323 44.730 45.100 -0.079 0.000 0.842 112 G HN 0.563 nan 8.290 nan 0.000 0.503 113 T N 0.048 114.572 114.554 -0.049 0.000 2.747 113 T HA 0.580 4.929 4.350 -0.001 0.000 0.301 113 T C 0.703 175.400 174.700 -0.004 0.000 0.952 113 T CA -0.135 61.950 62.100 -0.025 0.000 0.983 113 T CB 0.983 69.842 68.868 -0.014 0.000 0.930 113 T HN 1.004 nan 8.240 nan 0.000 0.494 114 A N 3.666 126.479 122.820 -0.011 0.000 2.584 114 A HA 0.260 4.579 4.320 -0.001 0.000 0.239 114 A C 0.335 177.946 177.584 0.045 0.000 1.043 114 A CA 0.192 52.227 52.037 -0.002 0.000 0.756 114 A CB -0.254 18.730 19.000 -0.028 0.000 0.963 114 A HN 1.038 nan 8.150 nan 0.000 0.511 115 H N 3.269 122.300 119.070 -0.065 0.000 3.042 115 H HA 0.331 4.887 4.556 -0.001 0.000 0.345 115 H C -2.407 172.868 175.328 -0.088 0.000 1.052 115 H CA -1.476 54.541 56.048 -0.053 0.000 1.311 115 H CB 1.937 31.675 29.762 -0.040 0.000 1.810 115 H HN 0.360 nan 8.280 nan 0.000 0.505 116 P HA -0.118 nan 4.420 nan 0.000 0.217 116 P C 0.051 177.115 177.300 -0.394 0.000 1.148 116 P CA 1.493 64.451 63.100 -0.236 0.000 0.828 116 P CB 0.104 31.610 31.700 -0.323 0.000 0.783 117 Y N -2.551 117.969 120.300 0.367 0.000 2.641 117 Y HA 0.268 4.817 4.550 -0.001 0.000 0.248 117 Y C 0.219 176.094 175.900 -0.042 0.000 1.170 117 Y CA -0.991 57.192 58.100 0.139 0.000 1.201 117 Y CB 0.017 38.562 38.460 0.142 0.000 1.232 117 Y HN -0.153 nan 8.280 nan 0.000 0.537 118 D N 1.500 121.880 120.400 -0.033 0.000 2.295 118 D HA 0.440 5.079 4.640 -0.001 0.000 0.248 118 D C -0.171 176.077 176.300 -0.086 0.000 1.154 118 D CA 0.185 54.071 54.000 -0.190 0.000 0.857 118 D CB 0.759 41.375 40.800 -0.308 0.000 1.117 118 D HN 0.159 nan 8.370 nan 0.000 0.468 119 S N 1.622 117.283 115.700 -0.065 0.000 2.615 119 S HA 0.773 5.243 4.470 -0.001 0.000 0.269 119 S C 0.146 174.734 174.600 -0.020 0.000 1.161 119 S CA -0.808 57.367 58.200 -0.042 0.000 0.817 119 S CB 0.937 64.128 63.200 -0.015 0.000 1.131 119 S HN 0.449 nan 8.310 nan 0.000 0.467 120 G N -0.020 108.769 108.800 -0.018 0.000 2.580 120 G HA2 0.507 4.467 3.960 -0.001 0.000 0.278 120 G HA3 0.507 4.467 3.960 -0.001 0.000 0.278 120 G C -0.858 174.082 174.900 0.066 0.000 1.212 120 G CA -0.308 44.807 45.100 0.026 0.000 0.939 120 G HN 0.870 nan 8.290 nan 0.000 0.513 121 H N 0.557 119.623 119.070 -0.007 0.000 2.744 121 H HA 0.233 4.789 4.556 -0.001 0.000 0.339 121 H C 1.051 176.340 175.328 -0.064 0.000 1.004 121 H CA -0.711 55.308 56.048 -0.048 0.000 1.257 121 H CB 1.831 31.582 29.762 -0.019 0.000 1.552 121 H HN 0.381 nan 8.280 nan 0.000 0.522 122 I N 4.066 124.497 120.570 -0.231 0.000 2.185 122 I HA -0.345 3.825 4.170 -0.001 0.000 0.246 122 I C 1.977 178.148 176.117 0.090 0.000 1.088 122 I CA 1.999 63.227 61.300 -0.121 0.000 1.347 122 I CB -0.087 37.736 38.000 -0.295 0.000 1.041 122 I HN 0.719 nan 8.210 nan 0.000 0.415 123 A N -0.098 122.897 122.820 0.292 0.000 2.067 123 A HA -0.160 4.159 4.320 -0.001 0.000 0.219 123 A C 2.120 179.802 177.584 0.164 0.000 1.158 123 A CA 1.287 53.531 52.037 0.345 0.000 0.661 123 A CB -0.318 18.945 19.000 0.437 0.000 0.801 123 A HN 0.449 nan 8.150 nan 0.000 0.452 124 M N -0.914 118.776 119.600 0.149 0.000 2.287 124 M HA -0.011 4.468 4.480 -0.001 0.000 0.266 124 M C 2.050 178.305 176.300 -0.074 0.000 1.079 124 M CA 1.584 56.875 55.300 -0.015 0.000 1.146 124 M CB -1.946 30.671 32.600 0.028 0.000 1.374 124 M HN 0.331 nan 8.290 nan 0.000 0.435 125 T N 0.487 115.064 114.554 0.038 0.000 2.746 125 T HA -0.174 4.176 4.350 -0.001 0.000 0.267 125 T C 1.695 176.299 174.700 -0.160 0.000 1.039 125 T CA 1.493 63.596 62.100 0.005 0.000 1.142 125 T CB -0.469 68.464 68.868 0.107 0.000 0.866 125 T HN 0.353 nan 8.240 nan 0.000 0.444 126 Y N 2.984 123.169 120.300 -0.192 0.000 2.070 126 Y HA -0.206 4.343 4.550 -0.001 0.000 0.279 126 Y C 2.728 178.428 175.900 -0.332 0.000 1.134 126 Y CA 1.953 59.908 58.100 -0.241 0.000 1.113 126 Y CB -1.270 37.072 38.460 -0.198 0.000 0.981 126 Y HN 0.297 nan 8.280 nan 0.000 0.487 127 T N -1.959 112.059 114.554 -0.894 0.000 2.833 127 T HA -0.063 4.287 4.350 -0.001 0.000 0.269 127 T C 2.202 176.529 174.700 -0.621 0.000 1.054 127 T CA 1.161 62.643 62.100 -1.030 0.000 1.135 127 T CB -1.387 67.008 68.868 -0.788 0.000 0.869 127 T HN 0.450 nan 8.240 nan 0.000 0.466 128 G N 1.889 110.328 108.800 -0.602 0.000 2.453 128 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.215 128 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.215 128 G C 1.506 175.965 174.900 -0.736 0.000 1.201 128 G CA 0.720 45.364 45.100 -0.760 0.000 0.784 128 G HN 0.504 nan 8.290 nan 0.000 0.545 129 L N 0.594 121.395 121.223 -0.703 0.000 2.042 129 L HA -0.130 4.210 4.340 -0.001 0.000 0.210 129 L C 3.116 179.829 176.870 -0.261 0.000 1.076 129 L CA 1.413 56.006 54.840 -0.411 0.000 0.749 129 L CB -0.529 41.391 42.059 -0.233 0.000 0.893 129 L HN 0.356 nan 8.230 nan 0.000 0.432 130 S N -0.916 114.608 115.700 -0.293 0.000 2.370 130 S HA -0.233 4.237 4.470 -0.001 0.000 0.226 130 S C 2.173 176.717 174.600 -0.094 0.000 1.033 130 S CA 1.667 59.760 58.200 -0.178 0.000 1.011 130 S CB -0.325 62.658 63.200 -0.360 0.000 0.852 130 S HN 0.507 nan 8.310 nan 0.000 0.457 131 C N 1.004 120.220 119.300 -0.140 0.000 2.429 131 C HA 0.065 4.524 4.460 -0.001 0.000 0.277 131 C C 2.529 177.452 174.990 -0.112 0.000 1.262 131 C CA 0.593 59.554 59.018 -0.095 0.000 1.733 131 C CB -1.564 26.112 27.740 -0.108 0.000 2.010 131 C HN 0.590 nan 8.230 nan 0.000 0.483 132 L N 0.370 121.490 121.223 -0.173 0.000 2.012 132 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 132 L C 2.383 179.220 176.870 -0.055 0.000 1.073 132 L CA 1.660 56.417 54.840 -0.137 0.000 0.748 132 L CB -0.542 41.394 42.059 -0.206 0.000 0.891 132 L HN 0.361 nan 8.230 nan 0.000 0.431 133 I N -0.275 120.264 120.570 -0.051 0.000 2.226 133 I HA -0.314 3.856 4.170 -0.001 0.000 0.245 133 I C 2.413 178.513 176.117 -0.028 0.000 1.100 133 I CA 1.435 62.719 61.300 -0.026 0.000 1.374 133 I CB -0.235 37.750 38.000 -0.025 0.000 1.057 133 I HN 0.191 nan 8.210 nan 0.000 0.413 134 I N 0.547 121.095 120.570 -0.036 0.000 2.286 134 I HA -0.283 3.886 4.170 -0.001 0.000 0.248 134 I C 2.185 178.279 176.117 -0.039 0.000 1.115 134 I CA 1.476 62.750 61.300 -0.043 0.000 1.392 134 I CB -0.265 37.690 38.000 -0.075 0.000 1.065 134 I HN 0.222 nan 8.210 nan 0.000 0.418 135 L N 0.355 121.558 121.223 -0.034 0.000 2.552 135 L HA 0.077 4.416 4.340 -0.001 0.000 0.227 135 L C 1.630 178.502 176.870 0.005 0.000 1.146 135 L CA 0.737 55.568 54.840 -0.015 0.000 0.858 135 L CB -0.418 41.638 42.059 -0.006 0.000 0.969 135 L HN 0.547 nan 8.230 nan 0.000 0.451 136 G N -0.047 108.755 108.800 0.004 0.000 2.176 136 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.232 136 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.232 136 G C 0.085 175.009 174.900 0.040 0.000 0.986 136 G CA 0.200 45.309 45.100 0.015 0.000 0.643 136 G HN 0.434 nan 8.290 nan 0.000 0.522 137 D N 0.444 120.878 120.400 0.058 0.000 2.368 137 D HA 0.425 5.065 4.640 -0.001 0.000 0.240 137 D C 1.371 177.742 176.300 0.117 0.000 1.169 137 D CA 0.536 54.602 54.000 0.111 0.000 0.906 137 D CB 0.497 41.390 40.800 0.155 0.000 1.187 137 D HN 0.301 nan 8.370 nan 0.000 0.435 138 D N 1.278 121.774 120.400 0.161 0.000 2.363 138 D HA 0.063 4.703 4.640 -0.001 0.000 0.214 138 D C 0.565 177.054 176.300 0.315 0.000 1.093 138 D CA -0.253 53.865 54.000 0.195 0.000 0.837 138 D CB 0.032 40.938 40.800 0.177 0.000 0.948 138 D HN 0.300 nan 8.370 nan 0.000 0.507 139 L N 0.308 121.713 121.223 0.302 0.000 4.429 139 L HA -0.293 4.046 4.340 -0.001 0.000 0.422 139 L C 1.735 178.750 176.870 0.241 0.000 1.149 139 L CA 1.031 56.071 54.840 0.333 0.000 0.972 139 L CB -2.944 39.343 42.059 0.381 0.000 2.059 139 L HN 0.359 nan 8.230 nan 0.000 0.870 140 S N -1.445 114.365 115.700 0.184 0.000 2.423 140 S HA -0.100 4.369 4.470 -0.001 0.000 0.231 140 S C 1.693 176.286 174.600 -0.012 0.000 1.014 140 S CA 1.165 59.402 58.200 0.062 0.000 0.965 140 S CB -0.200 63.030 63.200 0.050 0.000 0.785 140 S HN 0.641 nan 8.310 nan 0.000 0.495 141 R N 0.697 121.171 120.500 -0.043 0.000 2.310 141 R HA 0.298 4.637 4.340 -0.001 0.000 0.202 141 R C -0.524 175.772 176.300 -0.006 0.000 0.933 141 R CA -0.053 55.912 56.100 -0.225 0.000 1.054 141 R CB 0.106 29.908 30.300 -0.830 0.000 0.985 141 R HN 0.258 nan 8.270 nan 0.000 0.489 142 V N 1.801 121.821 119.914 0.176 0.000 2.461 142 V HA 0.009 4.128 4.120 -0.001 0.000 0.275 142 V C 0.200 176.315 176.094 0.036 0.000 1.047 142 V CA -0.569 61.858 62.300 0.212 0.000 0.955 142 V CB 1.404 33.381 31.823 0.256 0.000 0.988 142 V HN 0.088 nan 8.190 nan 0.000 0.471 143 D N 4.890 125.287 120.400 -0.005 0.000 2.508 143 D HA 0.107 4.746 4.640 -0.001 0.000 0.224 143 D C 1.235 177.504 176.300 -0.051 0.000 1.171 143 D CA -0.038 53.928 54.000 -0.056 0.000 1.006 143 D CB 0.523 41.276 40.800 -0.078 0.000 1.073 143 D HN 0.508 nan 8.370 nan 0.000 0.513 144 K N 1.539 121.892 120.400 -0.077 0.000 2.044 144 K HA -0.179 4.140 4.320 -0.001 0.000 0.210 144 K C 1.496 178.047 176.600 -0.082 0.000 1.049 144 K CA 0.985 57.217 56.287 -0.092 0.000 0.927 144 K CB 0.259 32.648 32.500 -0.185 0.000 0.713 144 K HN 0.353 nan 8.250 nan 0.000 0.443 145 E N 0.408 120.555 120.200 -0.088 0.000 2.153 145 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 145 E C 2.014 178.581 176.600 -0.055 0.000 0.988 145 E CA 1.086 57.443 56.400 -0.070 0.000 0.811 145 E CB -0.162 29.496 29.700 -0.070 0.000 0.746 145 E HN 0.337 nan 8.360 nan 0.000 0.466 146 A N 0.756 123.541 122.820 -0.058 0.000 1.873 146 A HA -0.172 4.148 4.320 -0.001 0.000 0.215 146 A C 2.638 180.197 177.584 -0.042 0.000 1.186 146 A CA 1.347 53.351 52.037 -0.055 0.000 0.616 146 A CB -0.908 18.050 19.000 -0.070 0.000 0.823 146 A HN 0.339 nan 8.150 nan 0.000 0.442 147 C N -0.623 118.658 119.300 -0.031 0.000 2.413 147 C HA -0.078 4.382 4.460 -0.001 0.000 0.276 147 C C 2.646 177.627 174.990 -0.015 0.000 1.248 147 C CA 1.080 60.095 59.018 -0.005 0.000 1.742 147 C CB -1.534 26.227 27.740 0.035 0.000 2.017 147 C HN 0.622 nan 8.230 nan 0.000 0.481 148 L N 0.939 122.145 121.223 -0.029 0.000 2.141 148 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 148 L C 2.849 179.714 176.870 -0.008 0.000 1.094 148 L CA 1.463 56.286 54.840 -0.027 0.000 0.763 148 L CB -0.747 41.287 42.059 -0.042 0.000 0.908 148 L HN 0.340 nan 8.230 nan 0.000 0.437 149 A N 0.406 123.216 122.820 -0.017 0.000 1.898 149 A HA -0.088 4.232 4.320 -0.001 0.000 0.216 149 A C 2.422 180.002 177.584 -0.007 0.000 1.181 149 A CA 1.610 53.639 52.037 -0.013 0.000 0.620 149 A CB -1.169 17.816 19.000 -0.026 0.000 0.819 149 A HN 0.418 nan 8.150 nan 0.000 0.442 150 G N -0.404 108.389 108.800 -0.012 0.000 2.418 150 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.217 150 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.217 150 G C 1.584 176.493 174.900 0.016 0.000 1.158 150 G CA 0.919 46.014 45.100 -0.009 0.000 0.771 150 G HN 0.404 nan 8.290 nan 0.000 0.545 151 L N -0.237 121.004 121.223 0.030 0.000 1.994 151 L HA -0.060 4.279 4.340 -0.001 0.000 0.208 151 L C 3.220 180.194 176.870 0.173 0.000 1.071 151 L CA 1.232 56.122 54.840 0.085 0.000 0.745 151 L CB -0.284 41.798 42.059 0.039 0.000 0.892 151 L HN 0.197 nan 8.230 nan 0.000 0.431 152 R N -0.546 120.019 120.500 0.109 0.000 2.103 152 R HA -0.224 4.116 4.340 -0.001 0.000 0.242 152 R C 2.192 178.506 176.300 0.023 0.000 1.142 152 R CA 1.537 57.686 56.100 0.082 0.000 0.960 152 R CB -0.492 29.831 30.300 0.038 0.000 0.858 152 R HN 0.453 nan 8.270 nan 0.000 0.439 153 A N 0.784 123.612 122.820 0.013 0.000 2.019 153 A HA -0.107 4.213 4.320 -0.001 0.000 0.219 153 A C 2.030 179.596 177.584 -0.029 0.000 1.164 153 A CA 1.096 53.123 52.037 -0.017 0.000 0.644 153 A CB -0.351 18.639 19.000 -0.017 0.000 0.805 153 A HN 0.216 nan 8.150 nan 0.000 0.449 154 L N -0.943 120.290 121.223 0.016 0.000 2.418 154 L HA 0.010 4.349 4.340 -0.001 0.000 0.218 154 L C 1.436 178.227 176.870 -0.133 0.000 1.125 154 L CA 0.082 54.934 54.840 0.020 0.000 0.835 154 L CB -0.264 41.886 42.059 0.152 0.000 0.953 154 L HN 0.509 nan 8.230 nan 0.000 0.454 155 Q N 1.384 120.962 119.800 -0.371 0.000 2.304 155 Q HA 0.314 4.654 4.340 -0.001 0.000 0.260 155 Q C -0.526 175.217 176.000 -0.429 0.000 0.965 155 Q CA -0.133 55.161 55.803 -0.848 0.000 0.898 155 Q CB 0.906 29.028 28.738 -1.026 0.000 1.196 155 Q HN 0.237 nan 8.270 nan 0.000 0.402 156 L N 2.510 123.497 121.223 -0.394 0.000 2.448 156 L HA 0.307 4.646 4.340 -0.001 0.000 0.258 156 L C 1.824 178.590 176.870 -0.174 0.000 1.104 156 L CA 0.069 54.781 54.840 -0.213 0.000 0.800 156 L CB 0.328 42.294 42.059 -0.155 0.000 1.241 156 L HN 0.896 nan 8.230 nan 0.000 0.472 157 E N 0.788 120.930 120.200 -0.097 0.000 2.118 157 E HA -0.257 4.092 4.350 -0.001 0.000 0.195 157 E C 1.303 177.880 176.600 -0.039 0.000 0.992 157 E CA 1.659 58.022 56.400 -0.061 0.000 0.804 157 E CB -0.882 28.799 29.700 -0.032 0.000 0.741 157 E HN 0.887 nan 8.360 nan 0.000 0.458 158 D N -1.950 118.440 120.400 -0.017 0.000 2.378 158 D HA 0.227 4.867 4.640 -0.001 0.000 0.227 158 D C 1.493 177.839 176.300 0.078 0.000 1.012 158 D CA 1.191 55.230 54.000 0.064 0.000 0.905 158 D CB -0.051 40.839 40.800 0.150 0.000 0.895 158 D HN 0.880 nan 8.370 nan 0.000 0.532 159 G N -0.305 108.452 108.800 -0.071 0.000 2.234 159 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.235 159 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.235 159 G C 0.548 175.286 174.900 -0.270 0.000 0.997 159 G CA 0.444 45.484 45.100 -0.100 0.000 0.623 159 G HN 0.836 nan 8.290 nan 0.000 0.514 160 S N -0.249 115.141 115.700 -0.517 0.000 2.652 160 S HA 0.825 5.295 4.470 -0.001 0.000 0.267 160 S C -0.162 174.214 174.600 -0.373 0.000 1.201 160 S CA -0.352 57.465 58.200 -0.638 0.000 0.996 160 S CB 1.268 63.719 63.200 -1.247 0.000 1.054 160 S HN 0.551 nan 8.310 nan 0.000 0.561 161 F N -1.286 118.576 119.950 -0.147 0.000 2.593 161 F HA 0.597 5.123 4.527 -0.001 0.000 0.320 161 F C 0.329 176.184 175.800 0.091 0.000 1.060 161 F CA -1.047 56.942 58.000 -0.017 0.000 0.940 161 F CB 1.479 40.493 39.000 0.024 0.000 1.268 161 F HN 0.666 nan 8.300 nan 0.000 0.475 162 C N 0.508 119.908 119.300 0.167 0.000 2.345 162 C HA 0.692 5.152 4.460 -0.001 0.000 0.370 162 C C 1.477 176.278 174.990 -0.314 0.000 1.209 162 C CA -0.052 58.986 59.018 0.034 0.000 2.133 162 C CB 1.351 29.076 27.740 -0.025 0.000 2.293 162 C HN 0.976 nan 8.230 nan 0.000 0.544 163 A N 0.471 122.890 122.820 -0.669 0.000 1.984 163 A HA 0.372 4.691 4.320 -0.001 0.000 0.214 163 A C 0.595 177.764 177.584 -0.691 0.000 1.173 163 A CA 1.197 52.547 52.037 -1.145 0.000 0.673 163 A CB -0.172 17.903 19.000 -1.541 0.000 0.830 163 A HN 1.266 nan 8.150 nan 0.000 0.453 164 V N -4.929 114.764 119.914 -0.369 0.000 2.925 164 V HA 0.503 4.622 4.120 -0.001 0.000 0.311 164 V C -2.355 173.684 176.094 -0.091 0.000 1.104 164 V CA -1.603 60.586 62.300 -0.185 0.000 0.954 164 V CB 1.832 33.603 31.823 -0.087 0.000 1.022 164 V HN 0.064 nan 8.190 nan 0.000 0.427 165 P HA -0.119 nan 4.420 nan 0.000 0.219 165 P C 0.928 178.221 177.300 -0.012 0.000 1.146 165 P CA 1.403 64.484 63.100 -0.033 0.000 0.808 165 P CB 0.422 32.105 31.700 -0.029 0.000 0.779 166 E N -0.221 119.985 120.200 0.009 0.000 2.409 166 E HA 0.222 4.572 4.350 -0.001 0.000 0.198 166 E C 1.098 177.716 176.600 0.031 0.000 1.024 166 E CA 0.866 57.289 56.400 0.038 0.000 0.861 166 E CB -0.626 29.126 29.700 0.087 0.000 0.788 166 E HN 0.368 nan 8.360 nan 0.000 0.521 167 G N -0.447 108.359 108.800 0.010 0.000 2.674 167 G HA2 0.197 4.156 3.960 -0.001 0.000 0.686 167 G HA3 0.197 4.156 3.960 -0.001 0.000 0.686 167 G C -0.259 174.655 174.900 0.024 0.000 1.195 167 G CA -0.476 44.632 45.100 0.014 0.000 0.776 167 G HN 0.613 nan 8.290 nan 0.000 0.654 168 S N -0.524 115.197 115.700 0.036 0.000 2.671 168 S HA 0.733 5.203 4.470 -0.001 0.000 0.270 168 S C -0.456 174.210 174.600 0.110 0.000 1.166 168 S CA 0.102 58.345 58.200 0.071 0.000 0.868 168 S CB 1.323 64.555 63.200 0.053 0.000 1.190 168 S HN 2.096 nan 8.310 nan 0.000 0.494 169 E N 1.528 121.827 120.200 0.165 0.000 2.392 169 E HA 0.292 4.641 4.350 -0.001 0.000 0.259 169 E C -0.845 175.906 176.600 0.251 0.000 1.108 169 E CA -0.371 56.131 56.400 0.169 0.000 0.916 169 E CB 0.045 29.836 29.700 0.153 0.000 0.989 169 E HN 0.735 nan 8.360 nan 0.000 0.432 170 N N 0.949 119.750 118.700 0.169 0.000 2.295 170 N HA 0.392 5.131 4.740 -0.001 0.000 0.293 170 N C -1.370 174.179 175.510 0.066 0.000 1.040 170 N CA -0.548 52.609 53.050 0.178 0.000 0.840 170 N CB 2.039 40.574 38.487 0.081 0.000 1.468 170 N HN 0.632 nan 8.380 nan 0.000 0.478 171 D N -0.186 120.210 120.400 -0.008 0.000 2.792 171 D HA 0.133 4.772 4.640 -0.001 0.000 0.335 171 D C 0.676 176.956 176.300 -0.033 0.000 1.353 171 D CA -0.685 53.306 54.000 -0.015 0.000 0.839 171 D CB 0.516 41.271 40.800 -0.075 0.000 1.396 171 D HN 0.190 nan 8.370 nan 0.000 0.479 172 M N 0.118 119.779 119.600 0.102 0.000 2.144 172 M HA -0.011 4.469 4.480 -0.001 0.000 0.260 172 M C 1.844 178.149 176.300 0.009 0.000 1.067 172 M CA 1.859 57.234 55.300 0.125 0.000 1.095 172 M CB -0.418 32.244 32.600 0.103 0.000 1.365 172 M HN 0.474 nan 8.290 nan 0.000 0.406 173 R N -1.318 119.083 120.500 -0.166 0.000 2.096 173 R HA -0.185 4.154 4.340 -0.001 0.000 0.240 173 R C 2.084 178.390 176.300 0.010 0.000 1.139 173 R CA 2.110 58.107 56.100 -0.172 0.000 0.952 173 R CB -0.760 29.274 30.300 -0.443 0.000 0.854 173 R HN 0.439 nan 8.270 nan 0.000 0.436 174 F N -0.426 119.567 119.950 0.071 0.000 2.456 174 F HA -0.078 4.448 4.527 -0.001 0.000 0.298 174 F C 2.244 177.972 175.800 -0.120 0.000 1.104 174 F CA -0.133 57.869 58.000 0.003 0.000 1.435 174 F CB 0.017 39.044 39.000 0.044 0.000 1.078 174 F HN -0.167 nan 8.300 nan 0.000 0.546 175 V N -0.371 119.620 119.914 0.129 0.000 2.427 175 V HA -0.321 3.798 4.120 -0.001 0.000 0.248 175 V C 2.037 178.112 176.094 -0.032 0.000 1.051 175 V CA 1.757 64.086 62.300 0.048 0.000 1.048 175 V CB -0.738 31.200 31.823 0.191 0.000 0.666 175 V HN 0.387 nan 8.190 nan 0.000 0.456 176 Y N 0.245 120.503 120.300 -0.069 0.000 2.200 176 Y HA -0.257 4.292 4.550 -0.001 0.000 0.290 176 Y C 2.529 178.289 175.900 -0.233 0.000 1.137 176 Y CA 1.640 59.675 58.100 -0.109 0.000 1.163 176 Y CB -0.706 37.725 38.460 -0.049 0.000 0.988 176 Y HN 0.240 nan 8.280 nan 0.000 0.518 177 C N 0.341 119.456 119.300 -0.309 0.000 2.432 177 C HA -0.133 4.327 4.460 -0.001 0.000 0.277 177 C C 3.081 177.786 174.990 -0.475 0.000 1.249 177 C CA 1.258 59.988 59.018 -0.479 0.000 1.725 177 C CB -1.748 25.939 27.740 -0.090 0.000 2.028 177 C HN 0.737 nan 8.230 nan 0.000 0.477 178 A N 0.412 122.927 122.820 -0.508 0.000 1.883 178 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 178 A C 2.263 179.585 177.584 -0.437 0.000 1.186 178 A CA 2.413 54.075 52.037 -0.625 0.000 0.624 178 A CB -0.877 17.291 19.000 -1.386 0.000 0.822 178 A HN 0.563 nan 8.150 nan 0.000 0.444 179 S N -0.901 114.597 115.700 -0.335 0.000 2.359 179 S HA -0.214 4.256 4.470 -0.001 0.000 0.224 179 S C 1.959 176.376 174.600 -0.305 0.000 1.035 179 S CA 1.485 59.598 58.200 -0.145 0.000 1.018 179 S CB -0.743 62.479 63.200 0.036 0.000 0.876 179 S HN 0.719 nan 8.310 nan 0.000 0.448 180 C N 1.252 120.265 119.300 -0.480 0.000 2.429 180 C HA 0.012 4.471 4.460 -0.001 0.000 0.277 180 C C 2.443 177.320 174.990 -0.188 0.000 1.262 180 C CA 0.252 59.038 59.018 -0.386 0.000 1.733 180 C CB -1.374 25.939 27.740 -0.712 0.000 2.010 180 C HN 0.545 nan 8.230 nan 0.000 0.483 181 I N 0.059 120.484 120.570 -0.243 0.000 2.142 181 I HA -0.244 3.925 4.170 -0.001 0.000 0.240 181 I C 2.581 178.541 176.117 -0.261 0.000 1.078 181 I CA 1.508 62.707 61.300 -0.168 0.000 1.343 181 I CB -0.531 37.370 38.000 -0.164 0.000 1.046 181 I HN 0.362 nan 8.210 nan 0.000 0.405 182 C N -0.261 118.748 119.300 -0.484 0.000 2.413 182 C HA -0.231 4.229 4.460 -0.001 0.000 0.277 182 C C 2.790 177.246 174.990 -0.890 0.000 1.265 182 C CA 0.726 59.250 59.018 -0.822 0.000 1.752 182 C CB -1.065 25.845 27.740 -1.385 0.000 1.998 182 C HN 0.510 nan 8.230 nan 0.000 0.489 183 Y N 1.023 120.858 120.300 -0.775 0.000 2.163 183 Y HA -0.169 4.380 4.550 -0.001 0.000 0.288 183 Y C 2.496 178.371 175.900 -0.042 0.000 1.136 183 Y CA 1.751 59.678 58.100 -0.289 0.000 1.147 183 Y CB -0.379 38.060 38.460 -0.035 0.000 0.987 183 Y HN 0.232 nan 8.280 nan 0.000 0.509 184 M N -0.585 119.092 119.600 0.128 0.000 2.175 184 M HA -0.192 4.287 4.480 -0.001 0.000 0.264 184 M C 1.689 178.151 176.300 0.271 0.000 1.063 184 M CA 1.473 56.903 55.300 0.216 0.000 1.119 184 M CB -0.302 32.391 32.600 0.155 0.000 1.377 184 M HN 0.248 nan 8.290 nan 0.000 0.415 185 L N 0.087 121.357 121.223 0.079 0.000 2.599 185 L HA 0.026 4.365 4.340 -0.001 0.000 0.230 185 L C 0.443 177.321 176.870 0.012 0.000 1.141 185 L CA -0.224 54.681 54.840 0.107 0.000 0.877 185 L CB -0.877 41.153 42.059 -0.049 0.000 1.009 185 L HN 0.427 nan 8.230 nan 0.000 0.447 186 N N 2.205 120.779 118.700 -0.209 0.000 2.707 186 N HA -0.271 4.468 4.740 -0.001 0.000 0.253 186 N C -0.535 174.851 175.510 -0.206 0.000 0.998 186 N CA 0.472 53.275 53.050 -0.411 0.000 0.751 186 N CB -0.908 37.110 38.487 -0.782 0.000 0.920 186 N HN 0.474 nan 8.380 nan 0.000 0.539 187 N N -0.043 118.490 118.700 -0.279 0.000 2.578 187 N HA 0.161 4.901 4.740 -0.001 0.000 0.282 187 N C -0.783 174.577 175.510 -0.250 0.000 1.119 187 N CA -0.514 52.449 53.050 -0.145 0.000 0.948 187 N CB 0.038 38.458 38.487 -0.112 0.000 1.546 187 N HN 0.258 nan 8.380 nan 0.000 0.525 188 W N 1.920 123.216 121.300 -0.007 0.000 3.400 188 W HA 0.163 4.823 4.660 -0.001 0.000 0.347 188 W C 1.829 178.361 176.519 0.021 0.000 1.218 188 W CA -0.125 57.228 57.345 0.014 0.000 1.837 188 W CB 0.108 29.581 29.460 0.022 0.000 1.067 188 W HN 0.647 nan 8.180 nan 0.000 0.701 189 S N -1.278 114.498 115.700 0.128 0.000 2.555 189 S HA -0.009 4.461 4.470 -0.001 0.000 0.230 189 S C 1.947 176.593 174.600 0.076 0.000 0.978 189 S CA 0.857 59.113 58.200 0.093 0.000 0.934 189 S CB -0.440 62.787 63.200 0.045 0.000 0.766 189 S HN 0.272 nan 8.310 nan 0.000 0.533 190 G N 1.353 110.185 108.800 0.054 0.000 2.598 190 G HA2 0.309 4.269 3.960 -0.001 0.000 0.215 190 G HA3 0.309 4.269 3.960 -0.001 0.000 0.215 190 G C 0.354 175.351 174.900 0.160 0.000 1.131 190 G CA 0.561 45.692 45.100 0.052 0.000 0.785 190 G HN 0.749 nan 8.290 nan 0.000 0.539 191 M N -2.310 117.419 119.600 0.216 0.000 2.644 191 M HA 0.480 4.959 4.480 -0.001 0.000 0.273 191 M C -2.188 174.244 176.300 0.219 0.000 1.253 191 M CA -1.040 54.444 55.300 0.307 0.000 0.852 191 M CB 2.118 35.015 32.600 0.496 0.000 1.708 191 M HN -0.177 nan 8.290 nan 0.000 0.471 192 D N 2.164 122.659 120.400 0.158 0.000 2.479 192 D HA 0.256 4.895 4.640 -0.001 0.000 0.218 192 D C 0.623 176.993 176.300 0.118 0.000 1.131 192 D CA -0.166 53.891 54.000 0.095 0.000 0.916 192 D CB 0.907 41.725 40.800 0.029 0.000 1.022 192 D HN 0.854 nan 8.370 nan 0.000 0.515 193 M N 2.803 122.482 119.600 0.131 0.000 2.144 193 M HA -0.266 4.213 4.480 -0.001 0.000 0.260 193 M C 2.029 178.357 176.300 0.047 0.000 1.067 193 M CA 1.521 56.882 55.300 0.101 0.000 1.095 193 M CB 0.165 32.780 32.600 0.025 0.000 1.365 193 M HN 0.201 nan 8.290 nan 0.000 0.406 194 K N 0.468 120.882 120.400 0.024 0.000 2.063 194 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 194 K C 1.744 178.355 176.600 0.020 0.000 1.048 194 K CA 1.942 58.232 56.287 0.005 0.000 0.928 194 K CB -0.413 32.086 32.500 -0.002 0.000 0.713 194 K HN 0.608 nan 8.250 nan 0.000 0.442 195 K N -0.517 119.902 120.400 0.033 0.000 2.103 195 K HA 0.084 4.404 4.320 -0.001 0.000 0.204 195 K C 2.423 179.074 176.600 0.085 0.000 1.052 195 K CA 1.036 57.346 56.287 0.039 0.000 0.945 195 K CB -0.300 32.204 32.500 0.005 0.000 0.722 195 K HN 0.357 nan 8.250 nan 0.000 0.443 196 A N 1.690 124.579 122.820 0.115 0.000 1.902 196 A HA -0.135 4.184 4.320 -0.001 0.000 0.217 196 A C 2.101 179.785 177.584 0.167 0.000 1.181 196 A CA 1.203 53.355 52.037 0.193 0.000 0.623 196 A CB -0.557 18.606 19.000 0.271 0.000 0.818 196 A HN 0.155 nan 8.150 nan 0.000 0.443 197 I N -0.652 119.966 120.570 0.080 0.000 2.286 197 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 197 I C 2.833 178.947 176.117 -0.005 0.000 1.115 197 I CA 1.489 62.791 61.300 0.003 0.000 1.392 197 I CB -0.222 37.742 38.000 -0.059 0.000 1.065 197 I HN 0.427 nan 8.210 nan 0.000 0.418 198 S N 0.093 115.809 115.700 0.026 0.000 2.368 198 S HA -0.266 4.203 4.470 -0.001 0.000 0.225 198 S C 2.166 176.796 174.600 0.049 0.000 1.030 198 S CA 1.331 59.542 58.200 0.019 0.000 0.999 198 S CB -0.416 62.803 63.200 0.031 0.000 0.844 198 S HN 0.492 nan 8.310 nan 0.000 0.459 199 Y N 1.804 122.105 120.300 0.003 0.000 2.181 199 Y HA -0.053 4.496 4.550 -0.001 0.000 0.288 199 Y C 1.919 177.832 175.900 0.022 0.000 1.146 199 Y CA 1.809 59.920 58.100 0.019 0.000 1.164 199 Y CB -0.377 38.109 38.460 0.043 0.000 0.982 199 Y HN 0.297 nan 8.280 nan 0.000 0.515 200 I N -0.231 120.405 120.570 0.110 0.000 2.226 200 I HA -0.335 3.834 4.170 -0.001 0.000 0.245 200 I C 2.558 178.674 176.117 -0.002 0.000 1.100 200 I CA 1.473 62.803 61.300 0.049 0.000 1.374 200 I CB -0.446 37.605 38.000 0.084 0.000 1.057 200 I HN 0.165 nan 8.210 nan 0.000 0.413 201 R N 0.636 121.111 120.500 -0.043 0.000 2.073 201 R HA -0.113 4.227 4.340 -0.001 0.000 0.234 201 R C 2.344 178.638 176.300 -0.011 0.000 1.134 201 R CA 1.265 57.362 56.100 -0.005 0.000 0.952 201 R CB -0.278 29.973 30.300 -0.082 0.000 0.850 201 R HN 0.340 nan 8.270 nan 0.000 0.433 202 R N 0.390 120.835 120.500 -0.093 0.000 2.285 202 R HA -0.051 4.289 4.340 -0.001 0.000 0.213 202 R C 2.043 178.232 176.300 -0.185 0.000 1.068 202 R CA 1.294 57.318 56.100 -0.126 0.000 1.004 202 R CB -0.030 30.185 30.300 -0.143 0.000 0.873 202 R HN 0.240 nan 8.270 nan 0.000 0.467 203 S N -0.266 115.297 115.700 -0.229 0.000 2.558 203 S HA 0.017 4.486 4.470 -0.001 0.000 0.217 203 S C 0.878 175.379 174.600 -0.166 0.000 0.975 203 S CA -0.335 57.722 58.200 -0.239 0.000 0.912 203 S CB 0.017 63.045 63.200 -0.287 0.000 0.776 203 S HN 0.182 nan 8.310 nan 0.000 0.526 204 M N 3.222 122.756 119.600 -0.110 0.000 2.246 204 M HA 0.241 4.721 4.480 -0.001 0.000 0.350 204 M C 0.347 176.554 176.300 -0.155 0.000 1.406 204 M CA 0.009 55.223 55.300 -0.143 0.000 1.089 204 M CB 0.724 33.283 32.600 -0.069 0.000 1.782 204 M HN 0.328 nan 8.290 nan 0.000 0.457 205 S N 3.711 119.261 115.700 -0.249 0.000 2.655 205 S HA 0.185 4.655 4.470 -0.001 0.000 0.265 205 S C 0.742 175.204 174.600 -0.229 0.000 1.240 205 S CA -0.396 57.656 58.200 -0.247 0.000 0.986 205 S CB 0.488 63.444 63.200 -0.407 0.000 0.985 205 S HN 0.755 nan 8.310 nan 0.000 0.562 206 Y N 0.636 120.897 120.300 -0.066 0.000 2.421 206 Y HA 0.084 4.634 4.550 -0.001 0.000 0.292 206 Y C 1.468 177.354 175.900 -0.022 0.000 1.136 206 Y CA 1.201 59.279 58.100 -0.037 0.000 1.255 206 Y CB -0.735 37.714 38.460 -0.018 0.000 0.991 206 Y HN 0.639 nan 8.280 nan 0.000 0.552 207 D N -1.003 118.908 120.400 -0.814 0.000 2.328 207 D HA -0.048 4.591 4.640 -0.001 0.000 0.226 207 D C 0.190 176.377 176.300 -0.189 0.000 1.066 207 D CA 0.428 54.197 54.000 -0.385 0.000 0.861 207 D CB -0.660 39.910 40.800 -0.384 0.000 0.912 207 D HN 0.437 nan 8.370 nan 0.000 0.521 208 N N -1.118 117.406 118.700 -0.294 0.000 2.965 208 N HA -0.101 4.638 4.740 -0.001 0.000 0.232 208 N C 0.709 175.907 175.510 -0.520 0.000 0.913 208 N CA 1.212 54.092 53.050 -0.285 0.000 0.981 208 N CB -1.557 36.867 38.487 -0.106 0.000 1.077 208 N HN 0.497 nan 8.380 nan 0.000 0.589 209 G N -0.069 108.115 108.800 -1.027 0.000 2.543 209 G HA2 0.602 4.562 3.960 -0.001 0.000 0.290 209 G HA3 0.602 4.562 3.960 -0.001 0.000 0.290 209 G C -0.312 174.073 174.900 -0.857 0.000 1.310 209 G CA -0.350 43.830 45.100 -1.535 0.000 1.025 209 G HN 0.033 nan 8.290 nan 0.000 0.502 210 L N 0.207 121.001 121.223 -0.715 0.000 2.317 210 L HA 0.699 5.038 4.340 -0.001 0.000 0.281 210 L C 0.764 177.444 176.870 -0.316 0.000 1.024 210 L CA -0.637 53.971 54.840 -0.386 0.000 0.810 210 L CB 1.188 43.108 42.059 -0.232 0.000 1.240 210 L HN 0.716 nan 8.230 nan 0.000 0.427 211 A N 2.075 124.761 122.820 -0.223 0.000 2.326 211 A HA 0.514 4.834 4.320 -0.001 0.000 0.303 211 A C 0.768 178.295 177.584 -0.094 0.000 1.164 211 A CA -0.308 51.643 52.037 -0.144 0.000 0.929 211 A CB 0.593 19.518 19.000 -0.126 0.000 1.363 211 A HN 0.689 nan 8.150 nan 0.000 0.498 212 Q N -0.674 119.088 119.800 -0.063 0.000 2.224 212 Q HA 0.106 4.445 4.340 -0.001 0.000 0.203 212 Q C 0.747 176.775 176.000 0.047 0.000 0.970 212 Q CA 1.365 57.154 55.803 -0.023 0.000 0.865 212 Q CB -0.010 28.699 28.738 -0.048 0.000 0.922 212 Q HN 0.904 nan 8.270 nan 0.000 0.445 213 G N -1.414 107.365 108.800 -0.034 0.000 2.559 213 G HA2 0.516 4.475 3.960 -0.001 0.000 0.291 213 G HA3 0.516 4.475 3.960 -0.001 0.000 0.291 213 G C -1.542 173.266 174.900 -0.153 0.000 1.424 213 G CA -0.391 44.649 45.100 -0.100 0.000 0.786 213 G HN 0.135 nan 8.290 nan 0.000 0.485 214 A N -0.804 121.896 122.820 -0.200 0.000 2.567 214 A HA 0.507 4.827 4.320 -0.001 0.000 0.240 214 A C 1.798 179.349 177.584 -0.055 0.000 1.053 214 A CA 1.843 53.803 52.037 -0.129 0.000 0.755 214 A CB -0.406 18.529 19.000 -0.108 0.000 0.978 214 A HN 2.851 nan 8.150 nan 0.000 0.507 215 G N 0.856 109.634 108.800 -0.036 0.000 2.267 215 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.257 215 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.257 215 G C 0.187 175.095 174.900 0.014 0.000 0.998 215 G CA 0.470 45.573 45.100 0.004 0.000 0.620 215 G HN 0.784 nan 8.290 nan 0.000 0.529 216 L N 1.184 122.400 121.223 -0.011 0.000 2.475 216 L HA 0.482 4.822 4.340 -0.001 0.000 0.253 216 L C 1.054 177.917 176.870 -0.011 0.000 1.198 216 L CA -0.635 54.203 54.840 -0.004 0.000 0.814 216 L CB 0.608 42.658 42.059 -0.015 0.000 1.134 216 L HN 0.461 nan 8.230 nan 0.000 0.478 217 E N 0.318 120.524 120.200 0.010 0.000 2.376 217 E HA 0.105 4.455 4.350 -0.001 0.000 0.266 217 E C -0.347 176.235 176.600 -0.030 0.000 1.009 217 E CA -0.397 56.010 56.400 0.011 0.000 0.902 217 E CB 0.666 30.400 29.700 0.056 0.000 0.972 217 E HN 0.636 nan 8.360 nan 0.000 0.439 218 S N 4.461 120.087 115.700 -0.124 0.000 2.568 218 S HA 0.067 4.537 4.470 -0.001 0.000 0.282 218 S C -0.192 174.383 174.600 -0.042 0.000 1.338 218 S CA -0.477 57.566 58.200 -0.262 0.000 1.045 218 S CB 0.908 63.703 63.200 -0.675 0.000 0.873 218 S HN 0.649 nan 8.310 nan 0.000 0.516 219 H N 0.483 119.445 119.070 -0.179 0.000 2.930 219 H HA 0.377 4.932 4.556 -0.001 0.000 0.371 219 H C 1.183 176.561 175.328 0.083 0.000 1.169 219 H CA -0.045 56.014 56.048 0.019 0.000 1.157 219 H CB 1.717 31.454 29.762 -0.041 0.000 1.789 219 H HN 0.736 nan 8.280 nan 0.000 0.547 220 G N 1.638 110.376 108.800 -0.102 0.000 2.442 220 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.219 220 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.219 220 G C 1.461 176.473 174.900 0.187 0.000 1.141 220 G CA 0.845 46.018 45.100 0.121 0.000 0.763 220 G HN 0.653 nan 8.290 nan 0.000 0.554 221 G N 0.897 109.847 108.800 0.251 0.000 2.404 221 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.215 221 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.215 221 G C 2.198 177.035 174.900 -0.105 0.000 1.174 221 G CA 1.741 46.729 45.100 -0.187 0.000 0.780 221 G HN 0.610 nan 8.290 nan 0.000 0.537 222 S N 0.043 115.739 115.700 -0.006 0.000 2.428 222 S HA -0.065 4.405 4.470 -0.001 0.000 0.230 222 S C 2.209 176.787 174.600 -0.037 0.000 1.014 222 S CA 1.677 59.847 58.200 -0.049 0.000 0.957 222 S CB -0.495 62.670 63.200 -0.058 0.000 0.784 222 S HN 0.262 nan 8.310 nan 0.000 0.499 223 T N 2.104 116.641 114.554 -0.028 0.000 2.777 223 T HA 0.020 4.370 4.350 -0.001 0.000 0.266 223 T C 1.272 175.980 174.700 0.013 0.000 1.040 223 T CA 1.330 63.396 62.100 -0.057 0.000 1.141 223 T CB -0.511 68.310 68.868 -0.079 0.000 0.868 223 T HN 0.493 nan 8.240 nan 0.000 0.444 224 F N 1.486 121.418 119.950 -0.030 0.000 2.102 224 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 224 F C 2.411 178.162 175.800 -0.081 0.000 1.105 224 F CA 0.729 58.714 58.000 -0.026 0.000 1.239 224 F CB -0.855 38.187 39.000 0.069 0.000 0.991 224 F HN 0.151 nan 8.300 nan 0.000 0.474 225 C N 0.970 120.150 119.300 -0.200 0.000 2.413 225 C HA -0.114 4.346 4.460 -0.001 0.000 0.276 225 C C 3.105 178.017 174.990 -0.130 0.000 1.248 225 C CA 1.309 60.164 59.018 -0.272 0.000 1.742 225 C CB -1.965 25.739 27.740 -0.060 0.000 2.017 225 C HN 0.747 nan 8.230 nan 0.000 0.481 226 G N 0.558 109.322 108.800 -0.061 0.000 2.414 226 G HA2 -0.108 3.852 3.960 -0.001 0.000 0.215 226 G HA3 -0.108 3.852 3.960 -0.001 0.000 0.215 226 G C 1.382 176.287 174.900 0.009 0.000 1.188 226 G CA 0.729 45.842 45.100 0.022 0.000 0.783 226 G HN 0.358 nan 8.290 nan 0.000 0.537 227 I N 2.032 122.574 120.570 -0.047 0.000 2.179 227 I HA -0.124 4.045 4.170 -0.001 0.000 0.242 227 I C 3.274 179.332 176.117 -0.098 0.000 1.088 227 I CA 1.247 62.531 61.300 -0.026 0.000 1.357 227 I CB -1.390 36.587 38.000 -0.039 0.000 1.051 227 I HN 0.259 nan 8.210 nan 0.000 0.409 228 A N 0.266 122.897 122.820 -0.315 0.000 1.933 228 A HA -0.170 4.149 4.320 -0.001 0.000 0.218 228 A C 2.599 180.180 177.584 -0.005 0.000 1.175 228 A CA 2.033 53.909 52.037 -0.269 0.000 0.628 228 A CB -0.716 17.824 19.000 -0.766 0.000 0.814 228 A HN 0.419 nan 8.150 nan 0.000 0.444 229 S N -0.092 115.640 115.700 0.054 0.000 2.356 229 S HA -0.109 4.360 4.470 -0.001 0.000 0.223 229 S C 1.827 176.477 174.600 0.083 0.000 1.032 229 S CA 1.507 59.782 58.200 0.125 0.000 1.005 229 S CB -0.471 62.813 63.200 0.140 0.000 0.867 229 S HN 0.528 nan 8.310 nan 0.000 0.449 230 L N 0.638 121.888 121.223 0.043 0.000 2.083 230 L HA -0.168 4.171 4.340 -0.001 0.000 0.209 230 L C 2.560 179.436 176.870 0.010 0.000 1.083 230 L CA 0.839 55.685 54.840 0.009 0.000 0.752 230 L CB -0.727 41.342 42.059 0.017 0.000 0.899 230 L HN 0.430 nan 8.230 nan 0.000 0.433 231 C N -0.669 118.650 119.300 0.032 0.000 2.446 231 C HA -0.125 4.334 4.460 -0.001 0.000 0.277 231 C C 2.640 177.667 174.990 0.062 0.000 1.275 231 C CA 0.083 59.128 59.018 0.045 0.000 1.727 231 C CB -0.681 27.089 27.740 0.050 0.000 2.010 231 C HN 0.390 nan 8.230 nan 0.000 0.486 232 L N 0.337 121.601 121.223 0.068 0.000 2.131 232 L HA -0.093 4.247 4.340 -0.001 0.000 0.210 232 L C 2.341 179.370 176.870 0.265 0.000 1.092 232 L CA 1.833 56.746 54.840 0.121 0.000 0.759 232 L CB -0.729 41.410 42.059 0.132 0.000 0.903 232 L HN 0.372 nan 8.230 nan 0.000 0.435 233 M N -1.641 117.963 119.600 0.007 0.000 2.558 233 M HA 0.161 4.641 4.480 -0.001 0.000 0.255 233 M C 1.236 177.396 176.300 -0.234 0.000 1.113 233 M CA 0.777 55.831 55.300 -0.411 0.000 1.097 233 M CB -0.176 32.163 32.600 -0.434 0.000 1.426 233 M HN 0.350 nan 8.290 nan 0.000 0.488 234 G N 2.137 110.903 108.800 -0.057 0.000 2.246 234 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.273 234 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.273 234 G C 0.226 175.092 174.900 -0.057 0.000 1.055 234 G CA 0.281 45.368 45.100 -0.022 0.000 0.851 234 G HN 0.557 nan 8.290 nan 0.000 0.500 235 K N -0.677 119.683 120.400 -0.067 0.000 2.619 235 K HA 0.355 4.674 4.320 -0.001 0.000 0.201 235 K C 1.920 178.487 176.600 -0.054 0.000 1.090 235 K CA -0.530 55.712 56.287 -0.076 0.000 1.063 235 K CB 0.465 32.891 32.500 -0.122 0.000 0.810 235 K HN 0.313 nan 8.250 nan 0.000 0.506 236 L N 1.595 122.814 121.223 -0.006 0.000 1.971 236 L HA -0.238 4.101 4.340 -0.001 0.000 0.215 236 L C 1.858 178.763 176.870 0.058 0.000 1.072 236 L CA 1.866 56.734 54.840 0.047 0.000 0.758 236 L CB 0.011 42.118 42.059 0.080 0.000 0.889 236 L HN 0.331 nan 8.230 nan 0.000 0.433 237 E N -0.304 119.924 120.200 0.046 0.000 2.118 237 E HA -0.313 4.036 4.350 -0.001 0.000 0.195 237 E C 1.880 178.492 176.600 0.019 0.000 0.992 237 E CA 1.522 57.950 56.400 0.047 0.000 0.804 237 E CB -0.275 29.445 29.700 0.034 0.000 0.741 237 E HN 0.613 nan 8.360 nan 0.000 0.458 238 E N 0.780 120.969 120.200 -0.018 0.000 2.152 238 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 238 E C 2.042 178.591 176.600 -0.085 0.000 0.983 238 E CA 0.778 57.151 56.400 -0.044 0.000 0.818 238 E CB 0.330 29.995 29.700 -0.058 0.000 0.758 238 E HN 0.032 nan 8.360 nan 0.000 0.467 239 V N 0.303 120.125 119.914 -0.153 0.000 2.446 239 V HA -0.006 4.114 4.120 -0.001 0.000 0.244 239 V C 0.764 176.629 176.094 -0.380 0.000 1.039 239 V CA 0.993 63.094 62.300 -0.331 0.000 1.045 239 V CB -0.177 31.326 31.823 -0.533 0.000 0.681 239 V HN 0.104 nan 8.190 nan 0.000 0.459 240 F N 0.467 120.410 119.950 -0.013 0.000 2.469 240 F HA 0.480 5.006 4.527 -0.001 0.000 0.332 240 F C 0.872 176.669 175.800 -0.005 0.000 1.103 240 F CA -0.755 57.238 58.000 -0.012 0.000 0.979 240 F CB 1.580 40.572 39.000 -0.014 0.000 1.137 240 F HN -0.013 nan 8.300 nan 0.000 0.463 241 S N 1.072 116.897 115.700 0.209 0.000 2.608 241 S HA 0.067 4.536 4.470 -0.001 0.000 0.261 241 S C 1.104 175.762 174.600 0.098 0.000 1.314 241 S CA -0.448 57.820 58.200 0.112 0.000 0.992 241 S CB 1.195 64.444 63.200 0.081 0.000 0.935 241 S HN 0.871 nan 8.310 nan 0.000 0.564 242 E N 0.727 120.965 120.200 0.064 0.000 2.077 242 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 242 E C 1.979 178.600 176.600 0.035 0.000 0.989 242 E CA 1.226 57.655 56.400 0.049 0.000 0.800 242 E CB -0.189 29.534 29.700 0.038 0.000 0.746 242 E HN 0.743 nan 8.360 nan 0.000 0.452 243 K N 0.515 120.935 120.400 0.032 0.000 2.057 243 K HA -0.217 4.103 4.320 -0.001 0.000 0.207 243 K C 1.953 178.556 176.600 0.005 0.000 1.049 243 K CA 1.746 58.045 56.287 0.019 0.000 0.931 243 K CB -0.012 32.501 32.500 0.022 0.000 0.714 243 K HN 0.162 nan 8.250 nan 0.000 0.440 244 E N 0.599 120.807 120.200 0.014 0.000 2.051 244 E HA -0.168 4.182 4.350 -0.001 0.000 0.192 244 E C 2.124 178.649 176.600 -0.124 0.000 0.991 244 E CA 1.230 57.605 56.400 -0.042 0.000 0.799 244 E CB -0.063 29.662 29.700 0.041 0.000 0.748 244 E HN 0.271 nan 8.360 nan 0.000 0.449 245 L N 0.939 122.125 121.223 -0.061 0.000 2.131 245 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 245 L C 1.960 178.807 176.870 -0.038 0.000 1.092 245 L CA 1.130 55.929 54.840 -0.068 0.000 0.759 245 L CB -0.434 41.638 42.059 0.022 0.000 0.903 245 L HN 0.201 nan 8.230 nan 0.000 0.435 246 N N -0.390 118.303 118.700 -0.012 0.000 2.188 246 N HA -0.151 4.589 4.740 -0.001 0.000 0.184 246 N C 1.900 177.410 175.510 0.001 0.000 1.018 246 N CA 0.776 53.828 53.050 0.005 0.000 0.858 246 N CB 0.009 38.501 38.487 0.009 0.000 0.989 246 N HN 0.293 nan 8.380 nan 0.000 0.426 247 R N 0.679 121.165 120.500 -0.022 0.000 2.075 247 R HA 0.013 4.352 4.340 -0.001 0.000 0.232 247 R C 2.098 178.397 176.300 -0.002 0.000 1.126 247 R CA 0.880 56.972 56.100 -0.014 0.000 0.963 247 R CB -0.247 30.029 30.300 -0.040 0.000 0.858 247 R HN 0.266 nan 8.270 nan 0.000 0.435 248 I N 1.044 121.569 120.570 -0.075 0.000 2.252 248 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 248 I C 2.072 178.233 176.117 0.073 0.000 1.102 248 I CA 1.399 62.660 61.300 -0.066 0.000 1.385 248 I CB -0.228 37.635 38.000 -0.228 0.000 1.064 248 I HN 0.118 nan 8.210 nan 0.000 0.414 249 K N 0.459 120.889 120.400 0.050 0.000 2.063 249 K HA -0.238 4.082 4.320 -0.001 0.000 0.208 249 K C 2.252 178.917 176.600 0.109 0.000 1.048 249 K CA 1.418 57.760 56.287 0.091 0.000 0.928 249 K CB -0.214 32.332 32.500 0.076 0.000 0.713 249 K HN 0.060 nan 8.250 nan 0.000 0.442 250 R N 0.518 121.071 120.500 0.088 0.000 2.073 250 R HA -0.186 4.153 4.340 -0.001 0.000 0.234 250 R C 1.854 178.211 176.300 0.094 0.000 1.134 250 R CA 1.703 57.846 56.100 0.072 0.000 0.952 250 R CB -0.813 29.519 30.300 0.054 0.000 0.850 250 R HN 0.393 nan 8.270 nan 0.000 0.433 251 W N -0.122 121.157 121.300 -0.034 0.000 2.355 251 W HA -0.223 4.437 4.660 -0.001 0.000 0.309 251 W C 2.050 178.566 176.519 -0.006 0.000 1.206 251 W CA 1.774 59.095 57.345 -0.039 0.000 1.284 251 W CB -0.564 28.847 29.460 -0.081 0.000 1.145 251 W HN 0.162 nan 8.180 nan 0.000 0.502 252 C N -0.216 119.273 119.300 0.314 0.000 2.432 252 C HA -0.193 4.267 4.460 -0.001 0.000 0.277 252 C C 2.672 177.702 174.990 0.068 0.000 1.249 252 C CA 1.192 60.333 59.018 0.204 0.000 1.725 252 C CB -1.533 26.363 27.740 0.260 0.000 2.028 252 C HN 0.453 nan 8.230 nan 0.000 0.477 253 I N 0.439 121.059 120.570 0.084 0.000 2.756 253 I HA -0.143 4.027 4.170 -0.001 0.000 0.262 253 I C 2.043 178.141 176.117 -0.032 0.000 1.225 253 I CA 1.133 62.483 61.300 0.083 0.000 1.472 253 I CB -0.076 37.977 38.000 0.089 0.000 1.094 253 I HN 0.253 nan 8.210 nan 0.000 0.454 254 M N -0.221 119.304 119.600 -0.125 0.000 2.562 254 M HA -0.023 4.456 4.480 -0.001 0.000 0.257 254 M C 1.730 177.866 176.300 -0.274 0.000 1.099 254 M CA 0.891 56.070 55.300 -0.200 0.000 1.099 254 M CB -0.898 31.561 32.600 -0.234 0.000 1.427 254 M HN 0.159 nan 8.290 nan 0.000 0.489 255 R N 0.345 120.686 120.500 -0.265 0.000 2.235 255 R HA 0.027 4.367 4.340 -0.001 0.000 0.213 255 R C 0.888 176.915 176.300 -0.455 0.000 1.059 255 R CA 0.192 56.134 56.100 -0.264 0.000 0.997 255 R CB -0.626 29.634 30.300 -0.067 0.000 0.884 255 R HN 0.545 nan 8.270 nan 0.000 0.462 256 Q N 1.061 120.581 119.800 -0.467 0.000 2.288 256 Q HA 0.001 4.341 4.340 -0.001 0.000 0.258 256 Q C 0.206 175.861 176.000 -0.575 0.000 0.957 256 Q CA 0.037 55.344 55.803 -0.827 0.000 0.919 256 Q CB 0.902 29.115 28.738 -0.875 0.000 1.185 256 Q HN -0.013 nan 8.270 nan 0.000 0.408 257 Q N 2.632 122.094 119.800 -0.564 0.000 2.471 257 Q HA 0.115 4.455 4.340 -0.001 0.000 0.241 257 Q C 0.163 175.990 176.000 -0.288 0.000 0.886 257 Q CA 1.275 56.844 55.803 -0.389 0.000 0.953 257 Q CB 0.662 29.168 28.738 -0.386 0.000 1.108 257 Q HN 0.867 nan 8.270 nan 0.000 0.575 258 N N -0.959 117.550 118.700 -0.319 0.000 2.529 258 N HA 0.039 4.779 4.740 -0.001 0.000 0.328 258 N C 0.753 176.136 175.510 -0.211 0.000 0.606 258 N CA 0.426 53.368 53.050 -0.180 0.000 1.182 258 N CB -0.276 38.168 38.487 -0.072 0.000 1.946 258 N HN 0.092 nan 8.380 nan 0.000 1.584 259 G N -1.010 107.602 108.800 -0.314 0.000 2.606 259 G HA2 0.575 4.534 3.960 -0.001 0.000 0.262 259 G HA3 0.575 4.534 3.960 -0.001 0.000 0.262 259 G C -1.430 173.258 174.900 -0.353 0.000 1.394 259 G CA -0.321 44.634 45.100 -0.242 0.000 1.044 259 G HN 0.127 nan 8.290 nan 0.000 0.553 260 Y N -0.686 119.550 120.300 -0.106 0.000 2.485 260 Y HA 0.448 4.998 4.550 -0.001 0.000 0.345 260 Y C 0.683 176.622 175.900 0.066 0.000 0.998 260 Y CA -0.853 57.214 58.100 -0.055 0.000 1.059 260 Y CB 1.732 40.234 38.460 0.070 0.000 1.234 260 Y HN 0.719 nan 8.280 nan 0.000 0.461 261 H N -1.524 117.556 119.070 0.015 0.000 2.615 261 H HA 0.609 5.165 4.556 -0.001 0.000 0.346 261 H C 0.493 175.456 175.328 -0.609 0.000 1.200 261 H CA -0.855 55.120 56.048 -0.123 0.000 1.264 261 H CB 1.930 31.614 29.762 -0.130 0.000 1.699 261 H HN 0.813 nan 8.280 nan 0.000 0.567 262 G N 0.045 108.255 108.800 -0.984 0.000 2.603 262 G HA2 0.073 4.032 3.960 -0.001 0.000 0.214 262 G HA3 0.073 4.032 3.960 -0.001 0.000 0.214 262 G C 0.229 174.599 174.900 -0.883 0.000 1.140 262 G CA -0.209 43.977 45.100 -1.525 0.000 0.800 262 G HN 0.757 nan 8.290 nan 0.000 0.533 263 R N -1.365 118.688 120.500 -0.745 0.000 2.664 263 R HA 0.382 4.722 4.340 -0.001 0.000 0.266 263 R C -3.493 172.306 176.300 -0.835 0.000 1.046 263 R CA -2.018 53.770 56.100 -0.521 0.000 0.885 263 R CB 0.279 30.466 30.300 -0.188 0.000 1.254 263 R HN -0.243 nan 8.270 nan 0.000 0.465 264 P HA -0.096 nan 4.420 nan 0.000 0.263 264 P C -0.488 176.655 177.300 -0.261 0.000 1.168 264 P CA 0.497 63.386 63.100 -0.353 0.000 0.759 264 P CB 0.216 31.841 31.700 -0.126 0.000 0.782 265 N N -0.679 117.945 118.700 -0.127 0.000 2.741 265 N HA -0.172 4.568 4.740 -0.001 0.000 0.251 265 N C -0.335 175.144 175.510 -0.052 0.000 1.112 265 N CA 1.295 54.318 53.050 -0.045 0.000 0.750 265 N CB -0.696 37.775 38.487 -0.028 0.000 1.119 265 N HN 0.499 nan 8.380 nan 0.000 0.561 266 K N 0.512 120.842 120.400 -0.117 0.000 2.267 266 K HA 0.487 4.807 4.320 -0.001 0.000 0.246 266 K C -2.217 174.438 176.600 0.092 0.000 0.954 266 K CA -1.437 54.830 56.287 -0.034 0.000 0.824 266 K CB 1.891 34.337 32.500 -0.090 0.000 1.167 266 K HN -0.094 nan 8.250 nan 0.000 0.431 267 P HA 0.007 nan 4.420 nan 0.000 0.271 267 P C 0.189 177.631 177.300 0.236 0.000 1.218 267 P CA -0.432 62.727 63.100 0.098 0.000 0.780 267 P CB 0.522 32.196 31.700 -0.044 0.000 0.901 268 V N -0.784 119.205 119.914 0.126 0.000 3.096 268 V HA 0.374 4.493 4.120 -0.001 0.000 0.306 268 V C 0.001 176.336 176.094 0.402 0.000 1.088 268 V CA 0.026 62.401 62.300 0.124 0.000 1.129 268 V CB 0.537 32.163 31.823 -0.328 0.000 1.014 268 V HN 0.627 nan 8.190 nan 0.000 0.486 269 D N 1.594 122.284 120.400 0.483 0.000 2.970 269 D HA 0.313 4.952 4.640 -0.001 0.000 0.230 269 D C 0.785 177.348 176.300 0.439 0.000 1.276 269 D CA 0.004 54.324 54.000 0.535 0.000 0.910 269 D CB 2.223 43.325 40.800 0.503 0.000 1.590 269 D HN 0.646 nan 8.370 nan 0.000 0.551 270 T N 1.884 116.753 114.554 0.525 0.000 2.653 270 T HA -0.240 4.109 4.350 -0.001 0.000 0.267 270 T C 2.012 176.804 174.700 0.155 0.000 1.037 270 T CA 2.389 64.732 62.100 0.404 0.000 1.159 270 T CB -0.628 68.428 68.868 0.312 0.000 0.859 270 T HN 0.781 nan 8.240 nan 0.000 0.449 271 C N 0.453 119.779 119.300 0.044 0.000 2.409 271 C HA -0.057 4.403 4.460 -0.001 0.000 0.284 271 C C 2.207 176.978 174.990 -0.365 0.000 1.354 271 C CA -0.153 58.693 59.018 -0.288 0.000 1.787 271 C CB -2.062 25.392 27.740 -0.477 0.000 1.900 271 C HN 0.506 nan 8.230 nan 0.000 0.520 272 Y N 1.904 122.295 120.300 0.153 0.000 2.509 272 Y HA 0.027 4.577 4.550 -0.001 0.000 0.293 272 Y C 2.843 178.680 175.900 -0.105 0.000 1.133 272 Y CA 1.198 59.385 58.100 0.145 0.000 1.283 272 Y CB -0.823 37.774 38.460 0.228 0.000 1.001 272 Y HN 0.344 nan 8.280 nan 0.000 0.555 273 S N -0.350 115.359 115.700 0.015 0.000 2.419 273 S HA -0.176 4.294 4.470 -0.001 0.000 0.233 273 S C 1.715 176.114 174.600 -0.336 0.000 1.016 273 S CA 1.276 59.387 58.200 -0.147 0.000 0.974 273 S CB -0.402 62.816 63.200 0.030 0.000 0.786 273 S HN 0.543 nan 8.310 nan 0.000 0.492 274 F N 0.068 119.740 119.950 -0.464 0.000 2.315 274 F HA 0.191 4.718 4.527 -0.001 0.000 0.284 274 F C 1.609 177.057 175.800 -0.587 0.000 1.049 274 F CA 0.150 57.793 58.000 -0.595 0.000 1.323 274 F CB -0.623 37.957 39.000 -0.701 0.000 1.113 274 F HN 0.168 nan 8.300 nan 0.000 0.544 275 W N 0.360 121.329 121.300 -0.552 0.000 2.317 275 W HA -0.224 4.435 4.660 -0.001 0.000 0.318 275 W C 2.345 178.652 176.519 -0.353 0.000 1.227 275 W CA 1.594 58.602 57.345 -0.563 0.000 1.269 275 W CB -0.962 28.403 29.460 -0.160 0.000 1.155 275 W HN -0.178 nan 8.180 nan 0.000 0.484 276 V N 0.284 120.196 119.914 -0.002 0.000 2.407 276 V HA -0.082 4.037 4.120 -0.001 0.000 0.245 276 V C 2.371 178.292 176.094 -0.289 0.000 1.041 276 V CA 1.903 64.163 62.300 -0.065 0.000 1.040 276 V CB -1.518 30.287 31.823 -0.029 0.000 0.671 276 V HN 0.378 nan 8.190 nan 0.000 0.455 277 G N 0.104 108.546 108.800 -0.595 0.000 2.440 277 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.218 277 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.218 277 G C 1.745 176.220 174.900 -0.708 0.000 1.154 277 G CA 1.150 45.836 45.100 -0.691 0.000 0.767 277 G HN 0.594 nan 8.290 nan 0.000 0.552 278 A N 0.102 122.465 122.820 -0.762 0.000 1.969 278 A HA 0.031 4.350 4.320 -0.001 0.000 0.218 278 A C 2.527 179.995 177.584 -0.193 0.000 1.169 278 A CA 2.350 54.015 52.037 -0.620 0.000 0.635 278 A CB -0.759 17.563 19.000 -1.129 0.000 0.810 278 A HN 0.308 nan 8.150 nan 0.000 0.445 279 T N 0.538 115.058 114.554 -0.058 0.000 2.777 279 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 279 T C 1.801 176.523 174.700 0.037 0.000 1.040 279 T CA 1.421 63.559 62.100 0.062 0.000 1.141 279 T CB -0.377 68.568 68.868 0.127 0.000 0.868 279 T HN 0.368 nan 8.240 nan 0.000 0.444 280 L N 0.638 121.881 121.223 0.033 0.000 2.083 280 L HA -0.108 4.231 4.340 -0.001 0.000 0.209 280 L C 2.627 179.573 176.870 0.126 0.000 1.083 280 L CA 1.190 56.110 54.840 0.132 0.000 0.752 280 L CB -0.419 41.804 42.059 0.275 0.000 0.899 280 L HN 0.173 nan 8.230 nan 0.000 0.433 281 K N 0.823 121.229 120.400 0.011 0.000 2.057 281 K HA -0.145 4.174 4.320 -0.001 0.000 0.207 281 K C 1.955 178.571 176.600 0.026 0.000 1.049 281 K CA 1.485 57.778 56.287 0.011 0.000 0.931 281 K CB -0.312 32.089 32.500 -0.166 0.000 0.714 281 K HN 0.169 nan 8.250 nan 0.000 0.440 282 L N 0.302 121.534 121.223 0.015 0.000 2.191 282 L HA -0.084 4.256 4.340 -0.001 0.000 0.212 282 L C 1.742 178.642 176.870 0.050 0.000 1.103 282 L CA 0.796 55.656 54.840 0.034 0.000 0.769 282 L CB -0.219 41.859 42.059 0.032 0.000 0.908 282 L HN 0.181 nan 8.230 nan 0.000 0.438 283 L N -0.716 120.545 121.223 0.064 0.000 2.611 283 L HA 0.036 4.375 4.340 -0.001 0.000 0.229 283 L C 0.625 177.550 176.870 0.091 0.000 1.137 283 L CA 0.026 54.911 54.840 0.076 0.000 0.901 283 L CB -0.142 41.965 42.059 0.081 0.000 1.098 283 L HN 0.164 nan 8.230 nan 0.000 0.456 284 K N 0.410 120.861 120.400 0.085 0.000 3.129 284 K HA -0.200 4.120 4.320 -0.001 0.000 0.273 284 K C 0.606 177.255 176.600 0.083 0.000 1.123 284 K CA 1.026 57.359 56.287 0.076 0.000 0.800 284 K CB -1.379 31.160 32.500 0.066 0.000 1.238 284 K HN 0.611 nan 8.250 nan 0.000 0.492 285 I N -4.481 116.167 120.570 0.130 0.000 4.160 285 I HA 0.200 4.370 4.170 -0.001 0.000 0.325 285 I C 1.242 177.447 176.117 0.146 0.000 1.455 285 I CA -0.686 60.711 61.300 0.161 0.000 1.142 285 I CB 0.113 38.302 38.000 0.315 0.000 1.262 285 I HN -0.010 nan 8.210 nan 0.000 0.483 286 F N 3.411 123.373 119.950 0.020 0.000 2.216 286 F HA -0.188 4.338 4.527 -0.001 0.000 0.300 286 F C 2.544 178.426 175.800 0.136 0.000 1.085 286 F CA 2.365 60.412 58.000 0.079 0.000 1.326 286 F CB -0.129 38.891 39.000 0.034 0.000 1.027 286 F HN 0.379 nan 8.300 nan 0.000 0.497 287 Q N -1.278 118.448 119.800 -0.124 0.000 2.297 287 Q HA -0.259 4.081 4.340 -0.001 0.000 0.208 287 Q C 1.231 176.959 176.000 -0.453 0.000 0.981 287 Q CA 2.030 57.632 55.803 -0.335 0.000 0.876 287 Q CB -1.138 27.313 28.738 -0.479 0.000 0.921 287 Q HN 0.619 nan 8.270 nan 0.000 0.446 288 Y N 2.130 122.376 120.300 -0.089 0.000 2.466 288 Y HA 0.115 4.665 4.550 -0.001 0.000 0.272 288 Y C 1.178 177.016 175.900 -0.102 0.000 1.169 288 Y CA -0.063 57.978 58.100 -0.099 0.000 1.285 288 Y CB 0.433 38.868 38.460 -0.042 0.000 1.078 288 Y HN 0.180 nan 8.280 nan 0.000 0.523 289 T N -1.893 112.648 114.554 -0.023 0.000 2.824 289 T HA 0.078 4.427 4.350 -0.001 0.000 0.277 289 T C 0.068 174.770 174.700 0.005 0.000 0.975 289 T CA -0.979 61.124 62.100 0.004 0.000 0.966 289 T CB 1.208 70.082 68.868 0.011 0.000 1.054 289 T HN 0.096 nan 8.240 nan 0.000 0.533 290 N N 0.704 119.427 118.700 0.038 0.000 2.437 290 N HA 0.146 4.885 4.740 -0.001 0.000 0.243 290 N C 0.418 176.053 175.510 0.208 0.000 1.041 290 N CA -0.443 52.638 53.050 0.052 0.000 0.940 290 N CB -0.093 38.392 38.487 -0.003 0.000 1.133 290 N HN 0.713 nan 8.380 nan 0.000 0.506 291 F N 1.135 121.028 119.950 -0.095 0.000 2.113 291 F HA -0.127 4.399 4.527 -0.001 0.000 0.297 291 F C 2.368 178.173 175.800 0.007 0.000 1.103 291 F CA 0.380 58.351 58.000 -0.048 0.000 1.248 291 F CB 0.219 39.184 39.000 -0.058 0.000 0.999 291 F HN 0.516 nan 8.300 nan 0.000 0.475 292 E N 1.495 121.818 120.200 0.205 0.000 2.058 292 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 292 E C 1.918 178.579 176.600 0.102 0.000 0.997 292 E CA 1.467 57.941 56.400 0.124 0.000 0.801 292 E CB -0.122 29.625 29.700 0.078 0.000 0.746 292 E HN 0.391 nan 8.360 nan 0.000 0.450 293 K N 0.347 120.797 120.400 0.083 0.000 2.097 293 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 293 K C 2.101 178.767 176.600 0.110 0.000 1.050 293 K CA 1.219 57.548 56.287 0.070 0.000 0.938 293 K CB -0.178 32.331 32.500 0.015 0.000 0.718 293 K HN 0.028 nan 8.250 nan 0.000 0.442 294 N N 1.650 120.423 118.700 0.120 0.000 2.080 294 N HA -0.188 4.552 4.740 -0.001 0.000 0.189 294 N C 1.733 177.357 175.510 0.190 0.000 1.036 294 N CA 1.428 54.590 53.050 0.186 0.000 0.846 294 N CB -0.046 38.593 38.487 0.253 0.000 1.015 294 N HN 0.066 nan 8.380 nan 0.000 0.423 295 R N 0.145 120.721 120.500 0.126 0.000 2.091 295 R HA -0.133 4.207 4.340 -0.001 0.000 0.238 295 R C 2.006 178.370 176.300 0.106 0.000 1.136 295 R CA 1.879 58.031 56.100 0.087 0.000 0.959 295 R CB -0.516 29.824 30.300 0.066 0.000 0.856 295 R HN 0.342 nan 8.270 nan 0.000 0.437 296 N N -0.657 118.112 118.700 0.115 0.000 2.104 296 N HA -0.256 4.484 4.740 -0.001 0.000 0.190 296 N C 1.686 177.258 175.510 0.103 0.000 1.024 296 N CA 1.592 54.703 53.050 0.102 0.000 0.853 296 N CB -0.298 38.246 38.487 0.095 0.000 1.008 296 N HN 0.360 nan 8.380 nan 0.000 0.424 297 Y N 0.830 121.179 120.300 0.081 0.000 2.163 297 Y HA -0.052 4.498 4.550 -0.001 0.000 0.288 297 Y C 1.933 177.913 175.900 0.134 0.000 1.136 297 Y CA 1.573 59.733 58.100 0.099 0.000 1.147 297 Y CB -0.358 38.158 38.460 0.093 0.000 0.987 297 Y HN 0.117 nan 8.280 nan 0.000 0.509 298 I N -0.051 120.566 120.570 0.079 0.000 2.151 298 I HA -0.375 3.795 4.170 -0.001 0.000 0.243 298 I C 2.293 178.476 176.117 0.110 0.000 1.080 298 I CA 1.680 63.003 61.300 0.039 0.000 1.339 298 I CB -0.577 37.426 38.000 0.005 0.000 1.039 298 I HN 0.257 nan 8.210 nan 0.000 0.409 299 L N 0.485 121.793 121.223 0.142 0.000 2.275 299 L HA -0.156 4.183 4.340 -0.001 0.000 0.215 299 L C 2.659 179.575 176.870 0.077 0.000 1.119 299 L CA 1.352 56.322 54.840 0.218 0.000 0.790 299 L CB -0.640 41.523 42.059 0.174 0.000 0.919 299 L HN 0.388 nan 8.230 nan 0.000 0.443 300 S N -1.505 114.168 115.700 -0.046 0.000 2.515 300 S HA -0.115 4.355 4.470 -0.001 0.000 0.231 300 S C 1.718 176.253 174.600 -0.108 0.000 0.987 300 S CA 1.039 59.182 58.200 -0.095 0.000 0.936 300 S CB -0.581 62.531 63.200 -0.148 0.000 0.766 300 S HN 0.549 nan 8.310 nan 0.000 0.528 301 T N -1.677 112.822 114.554 -0.091 0.000 3.105 301 T HA 0.247 4.597 4.350 -0.001 0.000 0.253 301 T C 0.337 175.041 174.700 0.007 0.000 1.047 301 T CA -0.519 61.570 62.100 -0.019 0.000 0.944 301 T CB -0.242 68.635 68.868 0.015 0.000 1.016 301 T HN 0.469 nan 8.240 nan 0.000 0.544 302 Q N 1.750 121.508 119.800 -0.072 0.000 2.304 302 Q HA 0.092 4.432 4.340 -0.001 0.000 0.260 302 Q C -0.816 175.017 176.000 -0.278 0.000 0.965 302 Q CA -0.303 55.252 55.803 -0.413 0.000 0.898 302 Q CB 0.566 29.091 28.738 -0.356 0.000 1.196 302 Q HN 0.293 nan 8.270 nan 0.000 0.402 303 D N 4.022 124.224 120.400 -0.330 0.000 2.411 303 D HA 0.079 4.719 4.640 -0.001 0.000 0.225 303 D C 0.368 176.528 176.300 -0.233 0.000 1.156 303 D CA -0.018 53.858 54.000 -0.206 0.000 0.874 303 D CB 0.582 41.278 40.800 -0.173 0.000 1.034 303 D HN 0.597 nan 8.370 nan 0.000 0.502 304 R N 2.594 122.987 120.500 -0.179 0.000 2.237 304 R HA -0.043 4.297 4.340 -0.001 0.000 0.219 304 R C 1.601 177.805 176.300 -0.160 0.000 1.080 304 R CA 0.197 56.187 56.100 -0.184 0.000 0.995 304 R CB 0.395 30.618 30.300 -0.128 0.000 0.875 304 R HN 0.457 nan 8.270 nan 0.000 0.462 305 L N 0.481 121.631 121.223 -0.122 0.000 2.185 305 L HA -0.008 4.331 4.340 -0.001 0.000 0.198 305 L C 2.035 178.851 176.870 -0.091 0.000 1.079 305 L CA 1.489 56.274 54.840 -0.091 0.000 0.780 305 L CB -0.345 41.681 42.059 -0.055 0.000 0.955 305 L HN 0.088 nan 8.230 nan 0.000 0.462 306 V N -1.925 117.945 119.914 -0.073 0.000 3.590 306 V HA 0.491 4.610 4.120 -0.001 0.000 0.265 306 V C 0.898 176.989 176.094 -0.005 0.000 1.239 306 V CA 0.553 62.843 62.300 -0.016 0.000 1.117 306 V CB -0.272 31.581 31.823 0.051 0.000 0.818 306 V HN 0.612 nan 8.190 nan 0.000 0.451 307 G N -0.708 107.983 108.800 -0.182 0.000 2.685 307 G HA2 0.400 4.359 3.960 -0.001 0.000 0.387 307 G HA3 0.400 4.359 3.960 -0.001 0.000 0.387 307 G C 0.520 175.075 174.900 -0.575 0.000 1.324 307 G CA -0.290 44.600 45.100 -0.350 0.000 0.878 307 G HN 2.427 nan 8.290 nan 0.000 0.527 308 G N -2.102 106.310 108.800 -0.647 0.000 2.855 308 G HA2 0.337 4.296 3.960 -0.001 0.000 0.352 308 G HA3 0.337 4.296 3.960 -0.001 0.000 0.352 308 G C -0.371 174.059 174.900 -0.782 0.000 1.415 308 G CA 0.365 44.765 45.100 -1.167 0.000 0.871 308 G HN 1.806 nan 8.290 nan 0.000 0.543 309 F N -0.004 119.689 119.950 -0.429 0.000 2.593 309 F HA 0.826 5.353 4.527 -0.001 0.000 0.320 309 F C 0.853 176.582 175.800 -0.118 0.000 1.060 309 F CA 0.062 57.944 58.000 -0.198 0.000 0.940 309 F CB 2.084 40.998 39.000 -0.143 0.000 1.268 309 F HN 0.974 nan 8.300 nan 0.000 0.475 310 A N 1.212 124.088 122.820 0.093 0.000 2.312 310 A HA 0.536 4.856 4.320 -0.001 0.000 0.310 310 A C 0.825 178.321 177.584 -0.146 0.000 1.139 310 A CA -0.600 51.404 52.037 -0.054 0.000 0.886 310 A CB 1.277 20.254 19.000 -0.038 0.000 1.350 310 A HN 0.875 nan 8.150 nan 0.000 0.479 311 K N -1.020 119.056 120.400 -0.541 0.000 2.103 311 K HA -0.005 4.314 4.320 -0.001 0.000 0.204 311 K C -0.431 176.123 176.600 -0.077 0.000 1.052 311 K CA 0.662 56.619 56.287 -0.549 0.000 0.945 311 K CB 0.006 31.845 32.500 -1.101 0.000 0.722 311 K HN 0.591 nan 8.250 nan 0.000 0.443 312 W N 1.730 123.070 121.300 0.066 0.000 2.902 312 W HA 0.410 5.069 4.660 -0.001 0.000 0.346 312 W C -2.627 173.906 176.519 0.024 0.000 1.139 312 W CA -3.145 54.276 57.345 0.127 0.000 1.139 312 W CB 0.083 29.616 29.460 0.121 0.000 1.439 312 W HN -0.190 nan 8.180 nan 0.000 0.558 313 P HA 0.010 nan 4.420 nan 0.000 0.271 313 P C 0.011 177.378 177.300 0.111 0.000 1.218 313 P CA 0.540 63.694 63.100 0.090 0.000 0.780 313 P CB 0.634 32.356 31.700 0.036 0.000 0.901 314 D N -2.006 118.431 120.400 0.063 0.000 2.772 314 D HA -0.131 4.509 4.640 -0.001 0.000 0.233 314 D C 0.264 176.603 176.300 0.066 0.000 1.143 314 D CA 1.485 55.519 54.000 0.056 0.000 0.700 314 D CB -1.761 39.066 40.800 0.046 0.000 1.076 314 D HN 0.647 nan 8.370 nan 0.000 0.430 315 S N -2.113 113.634 115.700 0.077 0.000 2.634 315 S HA 0.532 5.001 4.470 -0.001 0.000 0.296 315 S C -0.584 174.064 174.600 0.079 0.000 1.104 315 S CA -0.691 57.536 58.200 0.045 0.000 0.920 315 S CB 1.410 64.667 63.200 0.096 0.000 1.111 315 S HN 0.474 nan 8.310 nan 0.000 0.493 316 H N 2.501 121.585 119.070 0.024 0.000 2.803 316 H HA 0.269 4.824 4.556 -0.001 0.000 0.330 316 H C -1.892 173.446 175.328 0.017 0.000 1.057 316 H CA -1.478 54.590 56.048 0.033 0.000 1.458 316 H CB 0.659 30.459 29.762 0.063 0.000 1.470 316 H HN 0.434 nan 8.280 nan 0.000 0.560 317 P HA 0.056 nan 4.420 nan 0.000 0.276 317 P C -1.047 176.380 177.300 0.211 0.000 1.244 317 P CA -0.358 62.783 63.100 0.069 0.000 0.801 317 P CB 1.453 33.094 31.700 -0.098 0.000 1.006 318 D N -1.200 119.339 120.400 0.233 0.000 2.583 318 D HA 0.457 5.097 4.640 -0.001 0.000 0.248 318 D C 0.833 177.373 176.300 0.399 0.000 1.209 318 D CA -0.991 53.233 54.000 0.373 0.000 0.848 318 D CB 0.510 41.505 40.800 0.324 0.000 1.431 318 D HN 0.163 nan 8.370 nan 0.000 0.436 319 A N 0.512 123.604 122.820 0.454 0.000 1.908 319 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 319 A C 1.988 179.624 177.584 0.087 0.000 1.181 319 A CA 1.604 53.926 52.037 0.474 0.000 0.627 319 A CB -0.987 18.299 19.000 0.478 0.000 0.818 319 A HN 0.654 nan 8.150 nan 0.000 0.445 320 L N -1.481 119.671 121.223 -0.118 0.000 2.017 320 L HA -0.209 4.131 4.340 -0.001 0.000 0.208 320 L C 2.454 179.083 176.870 -0.403 0.000 1.073 320 L CA 2.236 56.657 54.840 -0.698 0.000 0.745 320 L CB -0.364 41.545 42.059 -0.250 0.000 0.894 320 L HN 0.543 nan 8.230 nan 0.000 0.432 321 H N -0.739 118.300 119.070 -0.051 0.000 2.462 321 H HA 0.051 4.606 4.556 -0.001 0.000 0.292 321 H C 2.137 177.439 175.328 -0.044 0.000 1.049 321 H CA 0.998 57.037 56.048 -0.015 0.000 1.334 321 H CB -0.106 29.666 29.762 0.018 0.000 1.404 321 H HN 0.511 nan 8.280 nan 0.000 0.544 322 A N 0.237 123.105 122.820 0.081 0.000 1.873 322 A HA -0.212 4.107 4.320 -0.001 0.000 0.215 322 A C 2.064 179.692 177.584 0.075 0.000 1.186 322 A CA 1.465 53.556 52.037 0.091 0.000 0.616 322 A CB -0.874 18.037 19.000 -0.147 0.000 0.823 322 A HN 0.520 nan 8.150 nan 0.000 0.442 323 Y N -0.571 119.651 120.300 -0.130 0.000 2.163 323 Y HA -0.149 4.400 4.550 -0.001 0.000 0.288 323 Y C 1.898 177.416 175.900 -0.636 0.000 1.136 323 Y CA 1.668 59.535 58.100 -0.389 0.000 1.147 323 Y CB -0.519 37.481 38.460 -0.767 0.000 0.987 323 Y HN 0.283 nan 8.280 nan 0.000 0.509 324 F N -0.391 119.197 119.950 -0.605 0.000 2.325 324 F HA -0.002 4.525 4.527 -0.001 0.000 0.299 324 F C 2.530 177.955 175.800 -0.624 0.000 1.090 324 F CA 0.748 58.279 58.000 -0.782 0.000 1.392 324 F CB -0.621 37.933 39.000 -0.743 0.000 1.053 324 F HN 0.142 nan 8.300 nan 0.000 0.521 325 G N 0.417 108.948 108.800 -0.447 0.000 2.402 325 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.216 325 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.216 325 G C 1.685 176.120 174.900 -0.776 0.000 1.162 325 G CA 0.661 45.343 45.100 -0.697 0.000 0.777 325 G HN 0.321 nan 8.290 nan 0.000 0.539 326 I N 0.289 120.445 120.570 -0.690 0.000 2.252 326 I HA -0.174 3.996 4.170 -0.001 0.000 0.245 326 I C 2.664 178.496 176.117 -0.474 0.000 1.102 326 I CA 0.558 61.564 61.300 -0.491 0.000 1.385 326 I CB -0.137 37.738 38.000 -0.208 0.000 1.064 326 I HN 0.187 nan 8.210 nan 0.000 0.414 327 C N 0.665 119.606 119.300 -0.598 0.000 2.435 327 C HA -0.046 4.413 4.460 -0.001 0.000 0.279 327 C C 2.911 177.749 174.990 -0.254 0.000 1.321 327 C CA 0.869 59.586 59.018 -0.502 0.000 1.752 327 C CB -1.643 25.574 27.740 -0.872 0.000 1.959 327 C HN 0.661 nan 8.230 nan 0.000 0.500 328 G N 0.426 109.066 108.800 -0.267 0.000 2.421 328 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.216 328 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.216 328 G C 1.413 176.168 174.900 -0.242 0.000 1.171 328 G CA 0.593 45.563 45.100 -0.216 0.000 0.775 328 G HN 0.335 nan 8.290 nan 0.000 0.543 329 L N 1.285 122.327 121.223 -0.300 0.000 2.042 329 L HA -0.034 4.305 4.340 -0.001 0.000 0.210 329 L C 3.084 179.799 176.870 -0.258 0.000 1.076 329 L CA 1.936 56.599 54.840 -0.296 0.000 0.749 329 L CB -1.056 40.746 42.059 -0.428 0.000 0.893 329 L HN 0.343 nan 8.230 nan 0.000 0.432 330 S N -0.921 114.624 115.700 -0.257 0.000 2.370 330 S HA -0.170 4.299 4.470 -0.001 0.000 0.226 330 S C 2.033 176.541 174.600 -0.152 0.000 1.033 330 S CA 0.835 58.922 58.200 -0.189 0.000 1.011 330 S CB -0.189 62.905 63.200 -0.176 0.000 0.852 330 S HN 0.252 nan 8.310 nan 0.000 0.457 331 L N 1.136 122.237 121.223 -0.203 0.000 2.129 331 L HA 0.077 4.416 4.340 -0.001 0.000 0.212 331 L C 2.246 179.058 176.870 -0.098 0.000 1.087 331 L CA 1.798 56.476 54.840 -0.271 0.000 0.757 331 L CB -0.877 40.802 42.059 -0.634 0.000 0.896 331 L HN 0.490 nan 8.230 nan 0.000 0.434 332 M N -1.583 117.927 119.600 -0.150 0.000 2.441 332 M HA 0.103 4.582 4.480 -0.001 0.000 0.244 332 M C -0.517 175.761 176.300 -0.037 0.000 1.122 332 M CA 0.055 55.186 55.300 -0.282 0.000 1.041 332 M CB 0.344 32.578 32.600 -0.609 0.000 1.438 332 M HN 0.095 nan 8.290 nan 0.000 0.484 333 E N 1.334 121.505 120.200 -0.049 0.000 7.553 333 E HA -0.138 4.212 4.350 -0.001 0.000 0.426 333 E C -0.552 176.019 176.600 -0.049 0.000 0.455 333 E CA 0.213 56.599 56.400 -0.023 0.000 0.852 333 E CB -0.424 29.302 29.700 0.042 0.000 0.955 333 E HN 0.253 nan 8.360 nan 0.000 0.262 334 E N 1.513 121.660 120.200 -0.089 0.000 2.321 334 E HA 0.343 4.693 4.350 -0.001 0.000 0.278 334 E C -1.359 175.197 176.600 -0.074 0.000 0.902 334 E CA -0.504 55.825 56.400 -0.117 0.000 0.758 334 E CB 1.907 31.440 29.700 -0.279 0.000 1.213 334 E HN 0.298 nan 8.360 nan 0.000 0.426 335 S N 2.349 118.040 115.700 -0.014 0.000 2.544 335 S HA 0.406 4.876 4.470 -0.001 0.000 0.290 335 S C 1.084 175.733 174.600 0.081 0.000 1.276 335 S CA 1.153 59.376 58.200 0.038 0.000 1.075 335 S CB 0.458 63.697 63.200 0.065 0.000 0.849 335 S HN 0.973 nan 8.310 nan 0.000 0.494 336 G N 2.810 111.664 108.800 0.089 0.000 2.194 336 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.236 336 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.236 336 G C 0.014 175.002 174.900 0.147 0.000 0.987 336 G CA -0.191 45.002 45.100 0.155 0.000 0.635 336 G HN 0.630 nan 8.290 nan 0.000 0.520 337 I N 0.925 121.520 120.570 0.041 0.000 2.474 337 I HA 0.424 4.594 4.170 -0.001 0.000 0.294 337 I C 0.895 177.001 176.117 -0.018 0.000 1.005 337 I CA -1.147 60.150 61.300 -0.005 0.000 1.113 337 I CB 1.784 39.694 38.000 -0.149 0.000 1.289 337 I HN 0.116 nan 8.210 nan 0.000 0.436 338 C N 3.426 122.720 119.300 -0.010 0.000 2.480 338 C HA 0.200 4.659 4.460 -0.001 0.000 0.358 338 C C 0.728 175.703 174.990 -0.026 0.000 1.309 338 C CA -0.624 58.389 59.018 -0.008 0.000 2.465 338 C CB 0.557 28.299 27.740 0.004 0.000 2.379 338 C HN 0.692 nan 8.230 nan 0.000 0.642 339 K N 1.016 121.412 120.400 -0.008 0.000 2.312 339 K HA 0.394 4.713 4.320 -0.001 0.000 0.287 339 K C -0.547 176.060 176.600 0.012 0.000 1.062 339 K CA -0.142 56.141 56.287 -0.006 0.000 0.934 339 K CB 0.593 33.097 32.500 0.005 0.000 1.027 339 K HN 0.555 nan 8.250 nan 0.000 0.478 340 V N 5.228 125.145 119.914 0.007 0.000 2.607 340 V HA 0.085 4.204 4.120 -0.001 0.000 0.289 340 V C -0.430 175.750 176.094 0.143 0.000 1.053 340 V CA -0.537 61.799 62.300 0.061 0.000 0.996 340 V CB 1.090 32.927 31.823 0.022 0.000 0.995 340 V HN 0.844 nan 8.190 nan 0.000 0.476 341 H N 8.973 128.107 119.070 0.106 0.000 2.846 341 H HA 0.366 4.921 4.556 -0.001 0.000 0.278 341 H C -1.801 173.652 175.328 0.208 0.000 1.117 341 H CA -2.059 54.065 56.048 0.128 0.000 1.406 341 H CB 1.657 31.495 29.762 0.127 0.000 1.445 341 H HN 0.528 nan 8.280 nan 0.000 0.469 342 P HA -0.216 nan 4.420 nan 0.000 0.215 342 P C 1.122 178.759 177.300 0.561 0.000 1.163 342 P CA 2.055 65.377 63.100 0.369 0.000 0.894 342 P CB 0.179 31.946 31.700 0.112 0.000 0.791 343 A N -0.797 122.343 122.820 0.534 0.000 1.897 343 A HA -0.084 4.236 4.320 -0.001 0.000 0.215 343 A C 2.237 180.055 177.584 0.390 0.000 1.181 343 A CA 1.203 53.477 52.037 0.395 0.000 0.620 343 A CB -1.436 17.708 19.000 0.240 0.000 0.821 343 A HN 0.166 nan 8.150 nan 0.000 0.443 344 L N -0.749 120.554 121.223 0.133 0.000 2.418 344 L HA 0.113 4.453 4.340 -0.001 0.000 0.218 344 L C 0.716 177.797 176.870 0.352 0.000 1.125 344 L CA 1.238 56.086 54.840 0.013 0.000 0.835 344 L CB -0.773 41.010 42.059 -0.460 0.000 0.953 344 L HN 0.624 nan 8.230 nan 0.000 0.454 345 N N -0.504 118.491 118.700 0.492 0.000 2.756 345 N HA -0.172 4.568 4.740 -0.001 0.000 0.248 345 N C -0.842 174.927 175.510 0.432 0.000 1.062 345 N CA 0.932 54.301 53.050 0.532 0.000 0.696 345 N CB -1.276 37.648 38.487 0.727 0.000 0.946 345 N HN 0.248 nan 8.380 nan 0.000 0.548 346 V N -3.061 117.030 119.914 0.295 0.000 3.188 346 V HA 0.831 4.950 4.120 -0.001 0.000 0.305 346 V C 0.583 176.774 176.094 0.160 0.000 1.232 346 V CA -0.472 61.955 62.300 0.211 0.000 1.043 346 V CB 1.395 33.319 31.823 0.168 0.000 1.068 346 V HN 0.557 nan 8.190 nan 0.000 0.439 347 S N 0.589 116.344 115.700 0.092 0.000 2.573 347 S HA 0.128 4.597 4.470 -0.001 0.000 0.277 347 S C 1.415 176.081 174.600 0.109 0.000 1.346 347 S CA 0.499 58.742 58.200 0.073 0.000 1.034 347 S CB 0.866 64.082 63.200 0.027 0.000 0.879 347 S HN 1.931 nan 8.310 nan 0.000 0.528 348 T N 0.138 114.757 114.554 0.108 0.000 2.833 348 T HA -0.196 4.153 4.350 -0.001 0.000 0.269 348 T C 1.783 176.533 174.700 0.083 0.000 1.054 348 T CA 1.151 63.323 62.100 0.121 0.000 1.135 348 T CB -0.481 68.431 68.868 0.074 0.000 0.869 348 T HN 0.728 nan 8.240 nan 0.000 0.466 349 R N 1.083 121.613 120.500 0.051 0.000 2.083 349 R HA -0.136 4.203 4.340 -0.001 0.000 0.237 349 R C 2.336 178.651 176.300 0.025 0.000 1.137 349 R CA 2.074 58.192 56.100 0.030 0.000 0.951 349 R CB -0.925 29.386 30.300 0.018 0.000 0.851 349 R HN 0.447 nan 8.270 nan 0.000 0.434 350 T N 0.332 114.904 114.554 0.030 0.000 2.821 350 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 350 T C 1.866 176.579 174.700 0.021 0.000 1.046 350 T CA 1.577 63.687 62.100 0.016 0.000 1.139 350 T CB -0.194 68.687 68.868 0.021 0.000 0.871 350 T HN 0.525 nan 8.240 nan 0.000 0.454 351 S N 1.738 117.481 115.700 0.071 0.000 2.399 351 S HA -0.093 4.376 4.470 -0.001 0.000 0.231 351 S C 1.836 176.472 174.600 0.060 0.000 1.022 351 S CA 0.964 59.223 58.200 0.098 0.000 0.983 351 S CB -0.359 62.999 63.200 0.264 0.000 0.803 351 S HN 0.561 nan 8.310 nan 0.000 0.480 352 E N 0.631 120.859 120.200 0.047 0.000 2.158 352 E HA 0.046 4.395 4.350 -0.001 0.000 0.191 352 E C 2.338 178.911 176.600 -0.045 0.000 0.982 352 E CA 0.211 56.618 56.400 0.012 0.000 0.823 352 E CB -0.070 29.643 29.700 0.022 0.000 0.766 352 E HN 0.204 nan 8.360 nan 0.000 0.468 353 R N 1.151 121.623 120.500 -0.048 0.000 2.091 353 R HA -0.142 4.198 4.340 -0.001 0.000 0.238 353 R C 2.239 178.443 176.300 -0.160 0.000 1.136 353 R CA 1.030 57.083 56.100 -0.078 0.000 0.959 353 R CB -0.672 29.596 30.300 -0.053 0.000 0.856 353 R HN 0.234 nan 8.270 nan 0.000 0.437 354 L N 0.895 122.005 121.223 -0.188 0.000 2.141 354 L HA -0.096 4.243 4.340 -0.001 0.000 0.209 354 L C 2.639 179.152 176.870 -0.596 0.000 1.094 354 L CA 1.778 56.389 54.840 -0.381 0.000 0.763 354 L CB -0.548 41.337 42.059 -0.290 0.000 0.908 354 L HN -0.055 nan 8.230 nan 0.000 0.437 355 R N -0.425 119.883 120.500 -0.320 0.000 2.092 355 R HA -0.124 4.215 4.340 -0.001 0.000 0.231 355 R C 1.942 178.113 176.300 -0.214 0.000 1.119 355 R CA 1.707 57.670 56.100 -0.229 0.000 0.970 355 R CB -1.151 29.115 30.300 -0.057 0.000 0.864 355 R HN 0.649 nan 8.270 nan 0.000 0.440 356 D N 0.491 120.773 120.400 -0.197 0.000 2.097 356 D HA -0.076 4.564 4.640 -0.001 0.000 0.195 356 D C 2.091 178.234 176.300 -0.262 0.000 0.989 356 D CA 1.531 55.432 54.000 -0.165 0.000 0.827 356 D CB -0.435 40.293 40.800 -0.120 0.000 0.966 356 D HN 0.298 nan 8.370 nan 0.000 0.456 357 L N 0.278 121.258 121.223 -0.404 0.000 2.081 357 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 357 L C 2.362 178.635 176.870 -0.994 0.000 1.080 357 L CA 1.436 55.870 54.840 -0.677 0.000 0.754 357 L CB -0.362 41.254 42.059 -0.738 0.000 0.893 357 L HN 0.253 nan 8.230 nan 0.000 0.433 358 H N -1.730 116.890 119.070 -0.751 0.000 2.389 358 H HA -0.159 4.397 4.556 -0.001 0.000 0.299 358 H C 2.502 177.690 175.328 -0.234 0.000 1.081 358 H CA 0.938 56.668 56.048 -0.531 0.000 1.345 358 H CB 0.160 29.744 29.762 -0.296 0.000 1.393 358 H HN 0.474 nan 8.280 nan 0.000 0.520 359 Q N 1.042 120.802 119.800 -0.067 0.000 2.079 359 Q HA -0.146 4.193 4.340 -0.001 0.000 0.200 359 Q C 2.436 178.438 176.000 0.002 0.000 0.974 359 Q CA 1.634 57.429 55.803 -0.013 0.000 0.840 359 Q CB -0.906 27.819 28.738 -0.022 0.000 0.898 359 Q HN 0.612 nan 8.270 nan 0.000 0.430 360 S N -1.353 114.313 115.700 -0.056 0.000 2.447 360 S HA -0.115 4.355 4.470 -0.001 0.000 0.233 360 S C 1.698 176.406 174.600 0.180 0.000 1.006 360 S CA 1.037 59.251 58.200 0.023 0.000 0.957 360 S CB -0.440 62.753 63.200 -0.011 0.000 0.773 360 S HN 0.756 nan 8.310 nan 0.000 0.507 361 W N 2.100 123.426 121.300 0.044 0.000 2.523 361 W HA 0.313 4.972 4.660 -0.001 0.000 0.278 361 W C 2.924 179.453 176.519 0.016 0.000 1.236 361 W CA 0.343 57.705 57.345 0.029 0.000 1.306 361 W CB -1.046 28.432 29.460 0.031 0.000 1.101 361 W HN 0.536 nan 8.180 nan 0.000 0.577 362 K N 0.720 121.260 120.400 0.234 0.000 2.442 362 K HA -0.033 4.287 4.320 -0.001 0.000 0.198 362 K C 1.055 177.715 176.600 0.099 0.000 1.044 362 K CA 1.650 58.019 56.287 0.136 0.000 0.948 362 K CB -1.300 31.257 32.500 0.094 0.000 0.762 362 K HN 0.318 nan 8.250 nan 0.000 0.472 363 T N 0.000 114.618 114.554 0.107 0.000 3.816 363 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 363 T CA 0.000 62.145 62.100 0.076 0.000 1.349 363 T CB 0.000 68.905 68.868 0.062 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658