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 1n4p_1_H 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 0.000 176.908 176.870 0.064 0.000 1.165 18 L CA 0.000 54.860 54.840 0.033 0.000 0.813 18 L CB 0.000 42.078 42.059 0.032 0.000 0.961 19 D N 1.165 121.606 120.400 0.069 0.000 2.654 19 D HA 0.431 5.071 4.640 -0.000 0.000 0.255 19 D C -0.502 175.914 176.300 0.193 0.000 1.101 19 D CA -0.591 53.483 54.000 0.123 0.000 1.116 19 D CB 1.313 42.170 40.800 0.095 0.000 1.348 19 D HN 0.093 nan 8.370 nan 0.000 0.609 20 F N 0.713 120.706 119.950 0.071 0.000 2.405 20 F HA 0.256 4.782 4.527 -0.000 0.000 0.358 20 F C -0.185 175.649 175.800 0.057 0.000 1.151 20 F CA -1.107 56.966 58.000 0.121 0.000 1.161 20 F CB -0.046 39.041 39.000 0.144 0.000 1.245 20 F HN 0.088 nan 8.300 nan 0.000 0.545 21 L N 7.424 128.386 121.223 -0.436 0.000 2.544 21 L HA 0.119 4.459 4.340 -0.000 0.000 0.240 21 L C 1.970 178.309 176.870 -0.885 0.000 1.421 21 L CA 0.474 54.957 54.840 -0.594 0.000 1.206 21 L CB -1.446 40.251 42.059 -0.604 0.000 1.463 21 L HN 0.640 nan 8.230 nan 0.000 0.437 22 R N 0.482 120.470 120.500 -0.855 0.000 2.133 22 R HA -0.229 4.111 4.340 -0.000 0.000 0.245 22 R C 1.383 177.498 176.300 -0.308 0.000 1.137 22 R CA 2.294 58.028 56.100 -0.609 0.000 0.947 22 R CB 0.100 30.292 30.300 -0.179 0.000 0.865 22 R HN 0.515 nan 8.270 nan 0.000 0.437 23 D N -0.210 120.041 120.400 -0.250 0.000 2.097 23 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 23 D C 2.058 178.234 176.300 -0.205 0.000 0.989 23 D CA 1.170 55.072 54.000 -0.163 0.000 0.827 23 D CB -0.329 40.392 40.800 -0.131 0.000 0.966 23 D HN 0.334 nan 8.370 nan 0.000 0.456 24 R N -0.102 120.193 120.500 -0.341 0.000 2.117 24 R HA -0.146 4.194 4.340 -0.000 0.000 0.243 24 R C 2.228 178.326 176.300 -0.338 0.000 1.143 24 R CA 1.054 56.936 56.100 -0.362 0.000 0.968 24 R CB -0.200 29.806 30.300 -0.490 0.000 0.863 24 R HN 0.407 nan 8.270 nan 0.000 0.444 25 H N -0.688 118.221 119.070 -0.268 0.000 2.428 25 H HA -0.023 4.533 4.556 -0.000 0.000 0.296 25 H C 2.202 177.436 175.328 -0.157 0.000 1.062 25 H CA 1.041 56.904 56.048 -0.309 0.000 1.350 25 H CB -0.145 29.431 29.762 -0.310 0.000 1.403 25 H HN 0.006 nan 8.280 nan 0.000 0.533 26 V N 0.637 120.592 119.914 0.068 0.000 2.358 26 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 26 V C 2.749 178.910 176.094 0.112 0.000 1.047 26 V CA 1.695 64.088 62.300 0.156 0.000 1.035 26 V CB -0.528 31.351 31.823 0.093 0.000 0.658 26 V HN 0.216 nan 8.190 nan 0.000 0.452 27 R N -0.972 119.545 120.500 0.029 0.000 2.073 27 R HA -0.107 4.233 4.340 -0.000 0.000 0.234 27 R C 2.046 178.355 176.300 0.015 0.000 1.134 27 R CA 1.729 57.832 56.100 0.005 0.000 0.952 27 R CB -1.243 29.035 30.300 -0.036 0.000 0.850 27 R HN 0.724 nan 8.270 nan 0.000 0.433 28 F N 0.443 120.304 119.950 -0.149 0.000 2.065 28 F HA -0.222 4.305 4.527 -0.000 0.000 0.298 28 F C 1.946 177.674 175.800 -0.121 0.000 1.112 28 F CA 1.891 59.776 58.000 -0.190 0.000 1.212 28 F CB -0.484 38.331 39.000 -0.309 0.000 0.975 28 F HN 0.151 nan 8.300 nan 0.000 0.476 29 F N 0.359 120.450 119.950 0.234 0.000 2.171 29 F HA -0.257 4.270 4.527 -0.000 0.000 0.300 29 F C 2.561 178.322 175.800 -0.065 0.000 1.090 29 F CA 1.249 59.303 58.000 0.089 0.000 1.293 29 F CB -0.586 38.485 39.000 0.118 0.000 1.013 29 F HN 0.076 nan 8.300 nan 0.000 0.486 30 Q N 0.098 119.968 119.800 0.117 0.000 2.084 30 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 30 Q C 2.225 178.178 176.000 -0.079 0.000 0.978 30 Q CA 1.387 57.195 55.803 0.008 0.000 0.844 30 Q CB -0.259 28.477 28.738 -0.002 0.000 0.898 30 Q HN 0.434 nan 8.270 nan 0.000 0.426 31 R N -0.187 120.227 120.500 -0.143 0.000 2.096 31 R HA -0.113 4.227 4.340 -0.000 0.000 0.235 31 R C 2.464 178.615 176.300 -0.249 0.000 1.127 31 R CA 1.376 57.348 56.100 -0.214 0.000 0.968 31 R CB -0.403 29.722 30.300 -0.292 0.000 0.861 31 R HN 0.288 nan 8.270 nan 0.000 0.440 32 C N 0.454 119.592 119.300 -0.269 0.000 2.413 32 C HA -0.045 4.415 4.460 -0.000 0.000 0.277 32 C C 2.129 177.020 174.990 -0.166 0.000 1.265 32 C CA 0.396 59.279 59.018 -0.225 0.000 1.752 32 C CB -0.669 27.012 27.740 -0.098 0.000 1.998 32 C HN 0.393 nan 8.230 nan 0.000 0.489 33 L N 0.549 121.687 121.223 -0.142 0.000 2.492 33 L HA 0.027 4.367 4.340 -0.000 0.000 0.223 33 L C 2.022 178.770 176.870 -0.204 0.000 1.132 33 L CA 1.368 56.102 54.840 -0.177 0.000 0.850 33 L CB -1.453 40.515 42.059 -0.151 0.000 0.966 33 L HN 0.582 nan 8.230 nan 0.000 0.454 34 Q N -0.898 118.797 119.800 -0.176 0.000 2.349 34 Q HA 0.210 4.550 4.340 -0.000 0.000 0.455 34 Q C -0.205 175.700 176.000 -0.158 0.000 1.031 34 Q CA 0.134 55.840 55.803 -0.162 0.000 0.693 34 Q CB 0.258 28.915 28.738 -0.135 0.000 3.634 34 Q HN 0.061 nan 8.270 nan 0.000 0.358 35 V N 1.562 121.393 119.914 -0.138 0.000 2.540 35 V HA 0.394 4.514 4.120 -0.000 0.000 0.302 35 V C -0.774 175.247 176.094 -0.121 0.000 1.035 35 V CA -0.553 61.679 62.300 -0.112 0.000 0.873 35 V CB 1.641 33.415 31.823 -0.081 0.000 0.992 35 V HN 0.291 nan 8.190 nan 0.000 0.428 36 L N 4.958 126.121 121.223 -0.101 0.000 2.334 36 L HA 0.632 4.972 4.340 -0.000 0.000 0.273 36 L C -2.245 174.644 176.870 0.033 0.000 1.013 36 L CA -1.778 52.998 54.840 -0.107 0.000 0.816 36 L CB 1.598 43.550 42.059 -0.178 0.000 1.278 36 L HN 0.430 nan 8.230 nan 0.000 0.431 37 P HA 0.023 nan 4.420 nan 0.000 0.271 37 P C 0.336 177.753 177.300 0.195 0.000 1.233 37 P CA -0.409 62.788 63.100 0.162 0.000 0.789 37 P CB 0.625 32.446 31.700 0.202 0.000 0.951 38 E N 0.745 121.007 120.200 0.103 0.000 2.409 38 E HA -0.205 4.145 4.350 -0.000 0.000 0.198 38 E C 1.935 178.556 176.600 0.036 0.000 1.024 38 E CA 0.640 57.083 56.400 0.072 0.000 0.861 38 E CB -0.043 29.681 29.700 0.039 0.000 0.788 38 E HN 0.351 nan 8.360 nan 0.000 0.521 39 R N 0.062 120.555 120.500 -0.011 0.000 2.237 39 R HA -0.130 4.210 4.340 -0.000 0.000 0.219 39 R C 0.957 177.034 176.300 -0.371 0.000 1.080 39 R CA 1.464 57.437 56.100 -0.211 0.000 0.995 39 R CB -1.128 28.972 30.300 -0.334 0.000 0.875 39 R HN 0.321 nan 8.270 nan 0.000 0.462 40 Y N 0.637 120.950 120.300 0.022 0.000 2.625 40 Y HA 0.106 4.656 4.550 -0.000 0.000 0.285 40 Y C 2.393 178.309 175.900 0.026 0.000 1.168 40 Y CA 0.055 58.173 58.100 0.029 0.000 1.250 40 Y CB 0.172 38.647 38.460 0.024 0.000 1.130 40 Y HN 0.371 nan 8.280 nan 0.000 0.526 41 S N -0.829 114.923 115.700 0.088 0.000 2.400 41 S HA -0.247 4.223 4.470 -0.000 0.000 0.232 41 S C 2.072 176.701 174.600 0.049 0.000 1.025 41 S CA 1.451 59.691 58.200 0.066 0.000 0.993 41 S CB -0.819 62.403 63.200 0.037 0.000 0.808 41 S HN 0.508 nan 8.310 nan 0.000 0.478 42 S N 1.563 117.287 115.700 0.040 0.000 2.547 42 S HA 0.165 4.635 4.470 -0.000 0.000 0.235 42 S C 1.439 176.064 174.600 0.042 0.000 0.980 42 S CA 0.538 58.757 58.200 0.030 0.000 0.941 42 S CB -0.745 62.473 63.200 0.030 0.000 0.763 42 S HN 0.585 nan 8.310 nan 0.000 0.532 43 L N 0.387 121.657 121.223 0.078 0.000 2.607 43 L HA 0.267 4.607 4.340 -0.000 0.000 0.228 43 L C 2.463 179.357 176.870 0.040 0.000 1.123 43 L CA 0.258 55.148 54.840 0.083 0.000 0.890 43 L CB -0.313 41.835 42.059 0.149 0.000 1.103 43 L HN 0.233 nan 8.230 nan 0.000 0.468 44 E N 1.449 121.660 120.200 0.018 0.000 2.086 44 E HA -0.278 4.072 4.350 -0.000 0.000 0.205 44 E C 1.975 178.533 176.600 -0.071 0.000 1.027 44 E CA 2.480 58.880 56.400 0.000 0.000 0.830 44 E CB -0.235 29.457 29.700 -0.014 0.000 0.751 44 E HN 0.432 nan 8.360 nan 0.000 0.456 45 T N -2.375 112.042 114.554 -0.228 0.000 3.160 45 T HA 0.026 4.376 4.350 -0.000 0.000 0.257 45 T C 0.893 175.492 174.700 -0.170 0.000 1.147 45 T CA 0.635 62.524 62.100 -0.353 0.000 1.064 45 T CB -0.335 68.205 68.868 -0.546 0.000 0.949 45 T HN 0.146 nan 8.240 nan 0.000 0.526 46 S N -0.692 114.957 115.700 -0.084 0.000 2.901 46 S HA 0.415 4.885 4.470 -0.000 0.000 0.248 46 S C 0.966 175.570 174.600 0.006 0.000 1.021 46 S CA -0.981 57.178 58.200 -0.069 0.000 1.090 46 S CB 0.219 63.377 63.200 -0.070 0.000 1.039 46 S HN 0.314 nan 8.310 nan 0.000 0.514 47 R N 0.128 120.672 120.500 0.074 0.000 2.115 47 R HA 0.125 4.465 4.340 -0.000 0.000 0.230 47 R C 1.938 178.359 176.300 0.203 0.000 1.111 47 R CA 0.980 57.171 56.100 0.151 0.000 0.976 47 R CB -0.374 30.077 30.300 0.252 0.000 0.870 47 R HN 0.404 nan 8.270 nan 0.000 0.445 48 L N 1.000 122.326 121.223 0.172 0.000 2.083 48 L HA -0.157 4.183 4.340 -0.000 0.000 0.209 48 L C 2.266 179.120 176.870 -0.027 0.000 1.083 48 L CA 2.274 57.187 54.840 0.121 0.000 0.752 48 L CB -0.808 41.211 42.059 -0.067 0.000 0.899 48 L HN 0.276 nan 8.230 nan 0.000 0.433 49 T N -3.692 110.782 114.554 -0.133 0.000 3.023 49 T HA -0.050 4.300 4.350 -0.000 0.000 0.266 49 T C 1.926 176.369 174.700 -0.428 0.000 1.093 49 T CA 0.737 62.634 62.100 -0.338 0.000 1.129 49 T CB -0.366 68.274 68.868 -0.380 0.000 0.899 49 T HN 0.187 nan 8.240 nan 0.000 0.491 50 I N 2.190 122.672 120.570 -0.146 0.000 2.353 50 I HA 0.063 4.233 4.170 -0.000 0.000 0.248 50 I C 3.082 179.177 176.117 -0.036 0.000 1.119 50 I CA 1.023 62.317 61.300 -0.010 0.000 1.417 50 I CB -1.701 36.338 38.000 0.064 0.000 1.078 50 I HN 0.392 nan 8.210 nan 0.000 0.421 51 A N 0.817 123.619 122.820 -0.029 0.000 1.902 51 A HA -0.265 4.055 4.320 -0.000 0.000 0.217 51 A C 2.305 179.807 177.584 -0.137 0.000 1.181 51 A CA 1.442 53.456 52.037 -0.039 0.000 0.623 51 A CB -1.095 17.980 19.000 0.126 0.000 0.818 51 A HN 0.390 nan 8.150 nan 0.000 0.443 52 F N -0.083 119.671 119.950 -0.327 0.000 2.095 52 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 52 F C 1.987 177.465 175.800 -0.537 0.000 1.104 52 F CA 1.774 59.496 58.000 -0.464 0.000 1.232 52 F CB -0.500 38.135 39.000 -0.607 0.000 0.987 52 F HN 0.255 nan 8.300 nan 0.000 0.475 53 F N 0.275 119.894 119.950 -0.551 0.000 2.126 53 F HA -0.239 4.288 4.527 -0.000 0.000 0.299 53 F C 2.608 177.880 175.800 -0.880 0.000 1.096 53 F CA 0.629 58.126 58.000 -0.839 0.000 1.255 53 F CB -0.827 38.006 39.000 -0.278 0.000 0.997 53 F HN 0.155 nan 8.300 nan 0.000 0.479 54 A N 0.365 122.970 122.820 -0.358 0.000 1.872 54 A HA -0.076 4.244 4.320 -0.000 0.000 0.214 54 A C 2.142 179.365 177.584 -0.601 0.000 1.187 54 A CA 1.050 52.825 52.037 -0.437 0.000 0.614 54 A CB -0.924 18.039 19.000 -0.063 0.000 0.826 54 A HN 0.333 nan 8.150 nan 0.000 0.442 55 L N -0.927 120.016 121.223 -0.467 0.000 2.005 55 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 55 L C 2.889 179.465 176.870 -0.489 0.000 1.072 55 L CA 1.585 56.194 54.840 -0.386 0.000 0.744 55 L CB -0.526 41.363 42.059 -0.284 0.000 0.895 55 L HN 0.462 nan 8.230 nan 0.000 0.433 56 S N -0.118 115.130 115.700 -0.754 0.000 2.399 56 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 56 S C 1.934 176.258 174.600 -0.460 0.000 1.022 56 S CA 1.231 59.006 58.200 -0.709 0.000 0.983 56 S CB -0.327 62.053 63.200 -1.367 0.000 0.803 56 S HN 0.533 nan 8.310 nan 0.000 0.480 57 G N 1.255 109.616 108.800 -0.731 0.000 2.402 57 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.216 57 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.216 57 G C 1.384 176.033 174.900 -0.419 0.000 1.162 57 G CA 0.635 45.297 45.100 -0.731 0.000 0.777 57 G HN 0.505 nan 8.290 nan 0.000 0.539 58 L N 0.376 121.343 121.223 -0.428 0.000 2.056 58 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 58 L C 2.585 179.422 176.870 -0.056 0.000 1.078 58 L CA 1.261 56.048 54.840 -0.088 0.000 0.749 58 L CB -0.321 41.693 42.059 -0.074 0.000 0.901 58 L HN 0.168 nan 8.230 nan 0.000 0.433 59 D N 0.182 120.509 120.400 -0.122 0.000 2.104 59 D HA -0.255 4.385 4.640 -0.000 0.000 0.194 59 D C 2.141 178.421 176.300 -0.033 0.000 0.994 59 D CA 1.447 55.402 54.000 -0.074 0.000 0.830 59 D CB 0.054 40.790 40.800 -0.107 0.000 0.959 59 D HN 0.030 nan 8.370 nan 0.000 0.452 60 M N -0.233 119.343 119.600 -0.040 0.000 2.202 60 M HA 0.009 4.489 4.480 -0.000 0.000 0.262 60 M C 1.674 177.998 176.300 0.040 0.000 1.063 60 M CA 1.100 56.392 55.300 -0.013 0.000 1.097 60 M CB -0.161 32.411 32.600 -0.046 0.000 1.382 60 M HN 0.082 nan 8.290 nan 0.000 0.413 61 L N -1.238 120.037 121.223 0.086 0.000 2.607 61 L HA 0.092 4.432 4.340 -0.000 0.000 0.228 61 L C 0.135 177.065 176.870 0.099 0.000 1.123 61 L CA -0.124 54.805 54.840 0.148 0.000 0.890 61 L CB -0.371 41.831 42.059 0.239 0.000 1.103 61 L HN 0.263 nan 8.230 nan 0.000 0.468 62 D N 0.419 120.852 120.400 0.055 0.000 2.746 62 D HA -0.197 4.443 4.640 -0.000 0.000 0.241 62 D C 0.171 176.495 176.300 0.040 0.000 1.140 62 D CA 0.709 54.732 54.000 0.038 0.000 0.707 62 D CB -0.765 40.060 40.800 0.041 0.000 1.034 62 D HN 0.208 nan 8.370 nan 0.000 0.423 63 S N -0.068 115.654 115.700 0.037 0.000 3.021 63 S HA 0.186 4.655 4.470 -0.000 0.000 0.252 63 S C 1.463 176.074 174.600 0.017 0.000 0.996 63 S CA -0.594 57.628 58.200 0.037 0.000 1.084 63 S CB 0.231 63.470 63.200 0.065 0.000 1.021 63 S HN 0.405 nan 8.310 nan 0.000 0.566 64 L N 2.334 123.556 121.223 -0.001 0.000 2.642 64 L HA -0.108 4.232 4.340 -0.000 0.000 0.236 64 L C 2.278 179.144 176.870 -0.008 0.000 1.169 64 L CA 1.083 55.914 54.840 -0.017 0.000 0.851 64 L CB -0.244 41.798 42.059 -0.027 0.000 0.968 64 L HN 0.507 nan 8.230 nan 0.000 0.453 65 D N 0.054 120.454 120.400 0.001 0.000 2.224 65 D HA -0.134 4.506 4.640 -0.000 0.000 0.205 65 D C 1.731 178.031 176.300 0.000 0.000 0.965 65 D CA 1.230 55.231 54.000 0.002 0.000 0.852 65 D CB -0.341 40.462 40.800 0.005 0.000 0.947 65 D HN 0.333 nan 8.370 nan 0.000 0.494 66 V N -0.217 119.698 119.914 0.002 0.000 3.590 66 V HA 0.118 4.238 4.120 -0.000 0.000 0.272 66 V C 0.713 176.802 176.094 -0.009 0.000 1.233 66 V CA 0.254 62.554 62.300 -0.001 0.000 1.182 66 V CB -1.417 30.411 31.823 0.008 0.000 0.901 66 V HN 0.231 nan 8.190 nan 0.000 0.485 67 V N -2.828 117.079 119.914 -0.013 0.000 3.078 67 V HA 0.591 4.711 4.120 -0.000 0.000 0.311 67 V C -0.322 175.765 176.094 -0.013 0.000 1.138 67 V CA -0.960 61.328 62.300 -0.021 0.000 1.007 67 V CB 1.938 33.742 31.823 -0.032 0.000 1.045 67 V HN 0.214 nan 8.190 nan 0.000 0.432 68 N N 2.219 120.911 118.700 -0.012 0.000 2.663 68 N HA 0.218 4.958 4.740 -0.000 0.000 0.250 68 N C 0.959 176.479 175.510 0.017 0.000 1.129 68 N CA 0.001 53.052 53.050 0.003 0.000 0.995 68 N CB 0.661 39.150 38.487 0.002 0.000 1.324 68 N HN 0.817 nan 8.380 nan 0.000 0.512 69 K N 1.212 121.623 120.400 0.018 0.000 2.107 69 K HA -0.263 4.057 4.320 -0.000 0.000 0.211 69 K C 1.599 178.235 176.600 0.060 0.000 1.049 69 K CA 2.358 58.664 56.287 0.031 0.000 0.927 69 K CB -0.169 32.347 32.500 0.026 0.000 0.714 69 K HN 0.632 nan 8.250 nan 0.000 0.452 70 D N 1.688 122.125 120.400 0.061 0.000 2.117 70 D HA -0.177 4.462 4.640 -0.000 0.000 0.198 70 D C 1.697 178.064 176.300 0.112 0.000 0.982 70 D CA 1.528 55.579 54.000 0.085 0.000 0.828 70 D CB -0.416 40.423 40.800 0.066 0.000 0.967 70 D HN 0.174 nan 8.370 nan 0.000 0.464 71 D N 0.115 120.570 120.400 0.091 0.000 2.084 71 D HA -0.081 4.559 4.640 -0.000 0.000 0.194 71 D C 2.306 178.712 176.300 0.176 0.000 0.990 71 D CA 0.691 54.758 54.000 0.112 0.000 0.826 71 D CB -0.328 40.503 40.800 0.052 0.000 0.971 71 D HN 0.540 nan 8.370 nan 0.000 0.453 72 I N 0.939 121.591 120.570 0.137 0.000 2.286 72 I HA -0.222 3.948 4.170 -0.000 0.000 0.248 72 I C 2.472 178.750 176.117 0.268 0.000 1.115 72 I CA 0.685 62.104 61.300 0.198 0.000 1.392 72 I CB -0.196 37.863 38.000 0.098 0.000 1.065 72 I HN -0.033 nan 8.210 nan 0.000 0.418 73 I N 0.494 121.181 120.570 0.194 0.000 2.286 73 I HA -0.247 3.923 4.170 -0.000 0.000 0.248 73 I C 2.522 178.818 176.117 0.298 0.000 1.115 73 I CA 1.188 62.606 61.300 0.198 0.000 1.392 73 I CB -0.381 37.739 38.000 0.201 0.000 1.065 73 I HN 0.253 nan 8.210 nan 0.000 0.418 74 E N -0.109 120.278 120.200 0.313 0.000 2.106 74 E HA -0.245 4.105 4.350 -0.000 0.000 0.192 74 E C 1.711 178.523 176.600 0.353 0.000 0.984 74 E CA 1.088 57.690 56.400 0.336 0.000 0.806 74 E CB -0.432 29.467 29.700 0.332 0.000 0.750 74 E HN 0.602 nan 8.360 nan 0.000 0.458 75 W N 1.848 123.281 121.300 0.222 0.000 2.355 75 W HA -0.129 4.530 4.660 -0.000 0.000 0.309 75 W C 1.984 178.568 176.519 0.107 0.000 1.206 75 W CA 1.428 58.903 57.345 0.217 0.000 1.284 75 W CB -0.479 29.080 29.460 0.165 0.000 1.145 75 W HN -0.063 nan 8.180 nan 0.000 0.502 76 I N -0.587 119.994 120.570 0.018 0.000 2.163 76 I HA -0.372 3.798 4.170 -0.000 0.000 0.243 76 I C 2.126 178.146 176.117 -0.161 0.000 1.085 76 I CA 1.503 62.652 61.300 -0.251 0.000 1.347 76 I CB -0.906 37.002 38.000 -0.153 0.000 1.044 76 I HN -0.067 nan 8.210 nan 0.000 0.408 77 Y N 1.114 121.401 120.300 -0.021 0.000 2.403 77 Y HA -0.210 4.340 4.550 -0.000 0.000 0.291 77 Y C 2.919 178.663 175.900 -0.260 0.000 1.143 77 Y CA 1.360 59.423 58.100 -0.061 0.000 1.257 77 Y CB -0.590 37.848 38.460 -0.037 0.000 0.984 77 Y HN 0.277 nan 8.280 nan 0.000 0.550 78 S N -0.999 114.560 115.700 -0.236 0.000 2.515 78 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 78 S C 1.543 175.903 174.600 -0.401 0.000 0.987 78 S CA 0.657 58.566 58.200 -0.485 0.000 0.936 78 S CB -0.627 62.048 63.200 -0.874 0.000 0.766 78 S HN 0.487 nan 8.310 nan 0.000 0.528 79 L N 0.538 121.535 121.223 -0.377 0.000 2.567 79 L HA 0.262 4.602 4.340 -0.000 0.000 0.225 79 L C 1.338 177.957 176.870 -0.419 0.000 1.119 79 L CA -0.005 54.632 54.840 -0.339 0.000 0.871 79 L CB -0.232 41.631 42.059 -0.328 0.000 1.036 79 L HN 0.414 nan 8.230 nan 0.000 0.459 80 Q N 1.391 120.810 119.800 -0.635 0.000 2.304 80 Q HA 0.176 4.515 4.340 -0.000 0.000 0.260 80 Q C -0.699 174.969 176.000 -0.553 0.000 0.965 80 Q CA -0.231 54.941 55.803 -1.051 0.000 0.898 80 Q CB 1.401 29.504 28.738 -1.058 0.000 1.196 80 Q HN -0.015 nan 8.270 nan 0.000 0.402 81 V N 6.993 126.622 119.914 -0.475 0.000 2.356 81 V HA 0.170 4.290 4.120 -0.000 0.000 0.258 81 V C 0.207 176.158 176.094 -0.238 0.000 1.065 81 V CA -0.164 61.970 62.300 -0.277 0.000 0.935 81 V CB 0.038 31.744 31.823 -0.196 0.000 1.061 81 V HN 0.730 nan 8.190 nan 0.000 0.484 82 L N 7.798 128.899 121.223 -0.203 0.000 2.421 82 L HA 0.478 4.818 4.340 -0.000 0.000 0.263 82 L C -1.803 174.998 176.870 -0.114 0.000 1.122 82 L CA -1.793 52.953 54.840 -0.156 0.000 0.804 82 L CB 1.307 43.280 42.059 -0.145 0.000 1.150 82 L HN 0.379 nan 8.230 nan 0.000 0.457 83 P HA 0.076 nan 4.420 nan 0.000 0.271 83 P C -0.531 176.728 177.300 -0.068 0.000 1.218 83 P CA -0.364 62.691 63.100 -0.075 0.000 0.780 83 P CB 0.675 32.335 31.700 -0.066 0.000 0.901 84 T N -2.021 112.498 114.554 -0.059 0.000 2.754 84 T HA 0.269 4.619 4.350 -0.000 0.000 0.286 84 T C 1.745 176.416 174.700 -0.047 0.000 0.997 84 T CA 0.277 62.346 62.100 -0.052 0.000 0.982 84 T CB -0.318 68.523 68.868 -0.045 0.000 1.027 84 T HN 0.453 nan 8.240 nan 0.000 0.529 85 E N 1.045 121.219 120.200 -0.042 0.000 2.086 85 E HA -0.239 4.111 4.350 -0.000 0.000 0.200 85 E C 1.554 178.132 176.600 -0.037 0.000 1.012 85 E CA 1.909 58.285 56.400 -0.039 0.000 0.812 85 E CB -1.391 28.289 29.700 -0.034 0.000 0.743 85 E HN 0.966 nan 8.360 nan 0.000 0.453 86 D N -0.416 119.963 120.400 -0.035 0.000 2.363 86 D HA -0.044 4.595 4.640 -0.000 0.000 0.226 86 D C 0.294 176.573 176.300 -0.036 0.000 1.020 86 D CA 0.364 54.344 54.000 -0.033 0.000 0.892 86 D CB -0.577 40.204 40.800 -0.032 0.000 0.900 86 D HN 0.527 nan 8.370 nan 0.000 0.531 87 R N 0.090 120.566 120.500 -0.040 0.000 3.301 87 R HA -0.168 4.172 4.340 -0.000 0.000 0.249 87 R C 0.462 176.738 176.300 -0.040 0.000 0.964 87 R CA 0.876 56.951 56.100 -0.042 0.000 0.653 87 R CB -2.876 27.400 30.300 -0.040 0.000 1.043 87 R HN 0.436 nan 8.270 nan 0.000 0.454 88 S N -0.318 115.358 115.700 -0.040 0.000 2.557 88 S HA 0.010 4.480 4.470 -0.000 0.000 0.223 88 S C 0.872 175.447 174.600 -0.043 0.000 0.969 88 S CA 0.019 58.196 58.200 -0.039 0.000 0.927 88 S CB 0.193 63.370 63.200 -0.038 0.000 0.806 88 S HN 0.559 nan 8.310 nan 0.000 0.489 89 N N 1.125 119.797 118.700 -0.046 0.000 2.351 89 N HA 0.216 4.956 4.740 -0.000 0.000 0.254 89 N C 0.794 176.275 175.510 -0.049 0.000 1.241 89 N CA -0.407 52.614 53.050 -0.049 0.000 0.883 89 N CB -0.477 37.978 38.487 -0.053 0.000 1.202 89 N HN 0.317 nan 8.380 nan 0.000 0.512 90 L N 0.297 121.493 121.223 -0.045 0.000 2.042 90 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 90 L C 0.755 177.601 176.870 -0.038 0.000 1.076 90 L CA 1.603 56.417 54.840 -0.043 0.000 0.749 90 L CB -0.302 41.734 42.059 -0.038 0.000 0.893 90 L HN 0.070 nan 8.230 nan 0.000 0.432 91 D N -0.319 120.060 120.400 -0.035 0.000 2.403 91 D HA -0.106 4.533 4.640 -0.000 0.000 0.227 91 D C 1.500 177.780 176.300 -0.033 0.000 0.995 91 D CA 0.775 54.757 54.000 -0.030 0.000 0.928 91 D CB 0.017 40.800 40.800 -0.029 0.000 0.887 91 D HN 0.241 nan 8.370 nan 0.000 0.529 92 R N -0.750 119.726 120.500 -0.040 0.000 2.565 92 R HA 0.246 4.586 4.340 -0.000 0.000 0.347 92 R C -0.320 175.948 176.300 -0.053 0.000 1.010 92 R CA -0.236 55.838 56.100 -0.043 0.000 1.126 92 R CB 0.492 30.764 30.300 -0.047 0.000 1.331 92 R HN 0.120 nan 8.270 nan 0.000 0.552 93 C N 0.494 119.762 119.300 -0.055 0.000 2.520 93 C HA 0.804 5.264 4.460 -0.000 0.000 0.376 93 C C 1.388 176.349 174.990 -0.050 0.000 1.268 93 C CA 0.101 59.075 59.018 -0.074 0.000 2.414 93 C CB 0.953 28.648 27.740 -0.077 0.000 2.521 93 C HN 0.767 nan 8.230 nan 0.000 0.618 94 G N 0.478 109.231 108.800 -0.078 0.000 2.366 94 G HA2 0.284 4.244 3.960 -0.000 0.000 0.190 94 G HA3 0.284 4.244 3.960 -0.000 0.000 0.190 94 G C -1.659 173.207 174.900 -0.057 0.000 1.299 94 G CA -0.503 44.624 45.100 0.046 0.000 1.056 94 G HN 0.428 nan 8.290 nan 0.000 0.468 95 F N 1.269 121.172 119.950 -0.078 0.000 2.577 95 F HA 0.769 5.296 4.527 -0.000 0.000 0.318 95 F C 0.830 176.583 175.800 -0.078 0.000 1.065 95 F CA -0.729 57.206 58.000 -0.108 0.000 0.929 95 F CB 2.135 41.045 39.000 -0.150 0.000 1.237 95 F HN 0.409 nan 8.300 nan 0.000 0.468 96 R N 0.108 120.630 120.500 0.036 0.000 2.532 96 R HA 0.489 4.829 4.340 -0.000 0.000 0.272 96 R C 1.006 177.324 176.300 0.030 0.000 1.032 96 R CA -0.313 55.808 56.100 0.035 0.000 1.089 96 R CB 0.640 30.920 30.300 -0.033 0.000 1.098 96 R HN 0.909 nan 8.270 nan 0.000 0.526 97 G N -0.182 108.656 108.800 0.064 0.000 2.511 97 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.217 97 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.217 97 G C 0.297 175.231 174.900 0.057 0.000 1.133 97 G CA 0.849 45.951 45.100 0.005 0.000 0.792 97 G HN 0.632 nan 8.290 nan 0.000 0.539 98 S N -1.833 113.952 115.700 0.141 0.000 2.714 98 S HA 0.359 4.829 4.470 -0.000 0.000 0.280 98 S C 0.260 174.967 174.600 0.178 0.000 1.200 98 S CA 0.491 58.808 58.200 0.194 0.000 0.900 98 S CB 0.729 64.101 63.200 0.287 0.000 1.235 98 S HN 0.509 nan 8.310 nan 0.000 0.512 99 S N 0.189 116.008 115.700 0.200 0.000 2.574 99 S HA 0.168 4.638 4.470 -0.000 0.000 0.242 99 S C 1.174 175.812 174.600 0.062 0.000 0.982 99 S CA 0.094 58.343 58.200 0.083 0.000 0.977 99 S CB -1.226 62.053 63.200 0.132 0.000 0.814 99 S HN 1.013 nan 8.310 nan 0.000 0.464 100 Y N 0.557 120.881 120.300 0.040 0.000 2.556 100 Y HA 0.134 4.684 4.550 -0.000 0.000 0.290 100 Y C 1.331 177.243 175.900 0.021 0.000 1.149 100 Y CA 0.103 58.225 58.100 0.037 0.000 1.329 100 Y CB -0.733 37.748 38.460 0.034 0.000 0.975 100 Y HN 0.326 nan 8.280 nan 0.000 0.561 101 L N 0.353 121.225 121.223 -0.585 0.000 2.492 101 L HA 0.182 4.522 4.340 -0.000 0.000 0.223 101 L C 1.858 178.641 176.870 -0.145 0.000 1.132 101 L CA 0.931 55.508 54.840 -0.439 0.000 0.850 101 L CB -0.547 41.138 42.059 -0.624 0.000 0.966 101 L HN 0.643 nan 8.230 nan 0.000 0.454 102 G N 0.766 109.517 108.800 -0.080 0.000 2.141 102 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.242 102 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.242 102 G C 0.285 175.196 174.900 0.018 0.000 0.982 102 G CA -0.250 44.853 45.100 0.006 0.000 0.662 102 G HN 0.273 nan 8.290 nan 0.000 0.527 103 I N 2.941 123.494 120.570 -0.027 0.000 2.618 103 I HA 0.188 4.358 4.170 -0.000 0.000 0.284 103 I C -0.757 175.372 176.117 0.020 0.000 1.146 103 I CA -1.534 59.762 61.300 -0.007 0.000 1.425 103 I CB 0.517 38.473 38.000 -0.074 0.000 1.383 103 I HN 0.026 nan 8.210 nan 0.000 0.562 104 P HA -0.086 nan 4.420 nan 0.000 0.265 104 P C -0.430 176.926 177.300 0.094 0.000 1.193 104 P CA -0.080 63.066 63.100 0.077 0.000 0.765 104 P CB 0.343 32.078 31.700 0.059 0.000 0.823 105 F N 3.500 123.455 119.950 0.008 0.000 2.623 105 F HA 0.006 4.533 4.527 -0.000 0.000 0.386 105 F C 0.626 176.427 175.800 0.002 0.000 1.068 105 F CA 1.021 59.029 58.000 0.013 0.000 1.265 105 F CB 0.020 39.043 39.000 0.038 0.000 1.026 105 F HN 0.381 nan 8.300 nan 0.000 0.568 106 N N 7.119 125.510 118.700 -0.515 0.000 2.932 106 N HA 0.232 4.972 4.740 -0.000 0.000 0.242 106 N C -2.927 172.317 175.510 -0.443 0.000 1.351 106 N CA -1.545 51.309 53.050 -0.326 0.000 0.785 106 N CB 1.175 39.562 38.487 -0.165 0.000 1.501 106 N HN 0.152 nan 8.380 nan 0.000 0.584 107 P HA 0.081 nan 4.420 nan 0.000 0.235 107 P C -0.682 176.518 177.300 -0.166 0.000 1.720 107 P CA 0.228 63.174 63.100 -0.256 0.000 1.003 107 P CB -0.573 31.077 31.700 -0.083 0.000 1.968 108 S N -0.901 114.693 115.700 -0.176 0.000 3.559 108 S HA -0.221 4.249 4.470 -0.000 0.000 0.369 108 S C 1.270 175.764 174.600 -0.178 0.000 0.987 108 S CA 1.571 59.668 58.200 -0.171 0.000 1.187 108 S CB -1.548 61.555 63.200 -0.162 0.000 0.914 108 S HN 0.770 nan 8.310 nan 0.000 0.480 109 K N 0.276 120.592 120.400 -0.139 0.000 2.312 109 K HA 0.532 4.852 4.320 -0.000 0.000 0.223 109 K C 0.771 177.318 176.600 -0.089 0.000 1.043 109 K CA 1.007 57.231 56.287 -0.105 0.000 0.981 109 K CB -1.297 31.161 32.500 -0.070 0.000 1.142 109 K HN 0.924 nan 8.250 nan 0.000 0.463 110 N N 2.366 121.022 118.700 -0.072 0.000 2.288 110 N HA 0.362 5.102 4.740 -0.000 0.000 0.237 110 N C -1.633 173.833 175.510 -0.073 0.000 1.311 110 N CA -0.579 52.434 53.050 -0.061 0.000 0.909 110 N CB -0.579 37.881 38.487 -0.046 0.000 1.167 110 N HN 0.572 nan 8.380 nan 0.000 0.476 111 P HA 0.256 nan 4.420 nan 0.000 0.282 111 P C 0.362 177.618 177.300 -0.073 0.000 1.286 111 P CA -0.059 62.999 63.100 -0.069 0.000 0.777 111 P CB -0.233 31.433 31.700 -0.056 0.000 1.184 112 G N -1.338 107.417 108.800 -0.075 0.000 2.406 112 G HA2 0.484 4.444 3.960 -0.000 0.000 0.251 112 G HA3 0.484 4.444 3.960 -0.000 0.000 0.251 112 G C 0.070 174.937 174.900 -0.055 0.000 1.271 112 G CA 0.067 45.121 45.100 -0.076 0.000 0.859 112 G HN 0.706 nan 8.290 nan 0.000 0.540 113 T N 0.638 115.164 114.554 -0.047 0.000 2.781 113 T HA 0.697 5.047 4.350 -0.000 0.000 0.305 113 T C 0.742 175.441 174.700 -0.003 0.000 1.001 113 T CA 0.140 62.225 62.100 -0.024 0.000 0.950 113 T CB 0.279 69.138 68.868 -0.015 0.000 0.955 113 T HN 1.313 nan 8.240 nan 0.000 0.471 114 A N 3.388 126.202 122.820 -0.009 0.000 2.616 114 A HA 0.414 4.734 4.320 -0.000 0.000 0.234 114 A C 0.277 177.891 177.584 0.049 0.000 1.024 114 A CA 0.447 52.484 52.037 0.000 0.000 0.758 114 A CB -0.191 18.794 19.000 -0.026 0.000 0.939 114 A HN 1.026 nan 8.150 nan 0.000 0.510 115 H N 3.016 122.049 119.070 -0.061 0.000 3.128 115 H HA 0.300 4.856 4.556 -0.000 0.000 0.336 115 H C -2.457 172.824 175.328 -0.078 0.000 1.026 115 H CA -1.322 54.698 56.048 -0.047 0.000 1.376 115 H CB 1.719 31.459 29.762 -0.037 0.000 1.882 115 H HN 0.352 nan 8.280 nan 0.000 0.479 116 P HA -0.146 nan 4.420 nan 0.000 0.218 116 P C 0.061 177.134 177.300 -0.378 0.000 1.152 116 P CA 1.618 64.587 63.100 -0.219 0.000 0.857 116 P CB 0.087 31.628 31.700 -0.265 0.000 0.787 117 Y N -2.774 117.748 120.300 0.370 0.000 2.682 117 Y HA 0.274 4.824 4.550 -0.000 0.000 0.251 117 Y C 0.232 176.109 175.900 -0.039 0.000 1.172 117 Y CA -0.924 57.260 58.100 0.140 0.000 1.186 117 Y CB 0.022 38.565 38.460 0.138 0.000 1.216 117 Y HN -0.156 nan 8.280 nan 0.000 0.540 118 D N 1.422 121.809 120.400 -0.022 0.000 2.249 118 D HA 0.470 5.110 4.640 -0.000 0.000 0.246 118 D C -0.197 176.054 176.300 -0.082 0.000 1.114 118 D CA 0.165 54.056 54.000 -0.180 0.000 0.854 118 D CB 0.824 41.448 40.800 -0.294 0.000 1.132 118 D HN 0.159 nan 8.370 nan 0.000 0.461 119 S N 1.526 117.188 115.700 -0.064 0.000 2.611 119 S HA 0.735 5.205 4.470 -0.000 0.000 0.268 119 S C 0.092 174.681 174.600 -0.018 0.000 1.156 119 S CA -0.796 57.380 58.200 -0.041 0.000 0.817 119 S CB 0.791 63.982 63.200 -0.015 0.000 1.122 119 S HN 0.464 nan 8.310 nan 0.000 0.466 120 G N 0.024 108.814 108.800 -0.016 0.000 2.580 120 G HA2 0.510 4.470 3.960 -0.000 0.000 0.278 120 G HA3 0.510 4.470 3.960 -0.000 0.000 0.278 120 G C -0.827 174.112 174.900 0.066 0.000 1.212 120 G CA -0.292 44.825 45.100 0.027 0.000 0.939 120 G HN 0.884 nan 8.290 nan 0.000 0.513 121 H N 0.620 119.684 119.070 -0.011 0.000 2.744 121 H HA 0.226 4.782 4.556 -0.000 0.000 0.339 121 H C 1.055 176.338 175.328 -0.075 0.000 1.004 121 H CA -0.708 55.307 56.048 -0.054 0.000 1.257 121 H CB 1.785 31.531 29.762 -0.026 0.000 1.552 121 H HN 0.382 nan 8.280 nan 0.000 0.522 122 I N 4.012 124.437 120.570 -0.241 0.000 2.185 122 I HA -0.348 3.822 4.170 -0.000 0.000 0.246 122 I C 1.950 178.108 176.117 0.068 0.000 1.088 122 I CA 1.974 63.190 61.300 -0.140 0.000 1.347 122 I CB -0.055 37.752 38.000 -0.322 0.000 1.041 122 I HN 0.711 nan 8.210 nan 0.000 0.415 123 A N -0.216 122.771 122.820 0.277 0.000 2.066 123 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 123 A C 2.108 179.781 177.584 0.147 0.000 1.157 123 A CA 1.165 53.399 52.037 0.328 0.000 0.670 123 A CB -0.280 18.970 19.000 0.418 0.000 0.804 123 A HN 0.429 nan 8.150 nan 0.000 0.453 124 M N -0.909 118.773 119.600 0.136 0.000 2.287 124 M HA -0.004 4.476 4.480 -0.000 0.000 0.266 124 M C 2.031 178.282 176.300 -0.082 0.000 1.079 124 M CA 1.541 56.828 55.300 -0.022 0.000 1.146 124 M CB -1.904 30.709 32.600 0.022 0.000 1.374 124 M HN 0.327 nan 8.290 nan 0.000 0.435 125 T N 0.475 115.041 114.554 0.020 0.000 2.746 125 T HA -0.172 4.178 4.350 -0.000 0.000 0.267 125 T C 1.697 176.277 174.700 -0.200 0.000 1.039 125 T CA 1.478 63.556 62.100 -0.037 0.000 1.142 125 T CB -0.465 68.451 68.868 0.081 0.000 0.866 125 T HN 0.354 nan 8.240 nan 0.000 0.444 126 Y N 3.003 123.176 120.300 -0.212 0.000 2.089 126 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 126 Y C 2.713 178.413 175.900 -0.334 0.000 1.139 126 Y CA 1.932 59.879 58.100 -0.255 0.000 1.123 126 Y CB -1.265 37.068 38.460 -0.212 0.000 0.980 126 Y HN 0.294 nan 8.280 nan 0.000 0.493 127 T N -1.958 112.041 114.554 -0.924 0.000 2.881 127 T HA -0.049 4.301 4.350 -0.000 0.000 0.270 127 T C 2.196 176.539 174.700 -0.595 0.000 1.068 127 T CA 1.106 62.590 62.100 -1.026 0.000 1.131 127 T CB -1.362 67.037 68.868 -0.783 0.000 0.871 127 T HN 0.448 nan 8.240 nan 0.000 0.479 128 G N 1.950 110.397 108.800 -0.587 0.000 2.453 128 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.215 128 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.215 128 G C 1.496 175.967 174.900 -0.714 0.000 1.201 128 G CA 0.727 45.389 45.100 -0.729 0.000 0.784 128 G HN 0.504 nan 8.290 nan 0.000 0.545 129 L N 0.610 121.406 121.223 -0.711 0.000 2.042 129 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 129 L C 3.116 179.827 176.870 -0.264 0.000 1.076 129 L CA 1.393 55.975 54.840 -0.429 0.000 0.749 129 L CB -0.514 41.387 42.059 -0.264 0.000 0.893 129 L HN 0.358 nan 8.230 nan 0.000 0.432 130 S N -0.910 114.618 115.700 -0.288 0.000 2.370 130 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 130 S C 2.179 176.729 174.600 -0.084 0.000 1.033 130 S CA 1.657 59.760 58.200 -0.161 0.000 1.011 130 S CB -0.325 62.689 63.200 -0.310 0.000 0.852 130 S HN 0.508 nan 8.310 nan 0.000 0.457 131 C N 1.033 120.256 119.300 -0.128 0.000 2.429 131 C HA 0.060 4.520 4.460 -0.000 0.000 0.277 131 C C 2.537 177.462 174.990 -0.109 0.000 1.262 131 C CA 0.621 59.582 59.018 -0.095 0.000 1.733 131 C CB -1.574 26.107 27.740 -0.098 0.000 2.010 131 C HN 0.592 nan 8.230 nan 0.000 0.483 132 L N 0.379 121.501 121.223 -0.167 0.000 2.012 132 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 132 L C 2.403 179.241 176.870 -0.052 0.000 1.073 132 L CA 1.701 56.463 54.840 -0.131 0.000 0.748 132 L CB -0.574 41.361 42.059 -0.206 0.000 0.891 132 L HN 0.363 nan 8.230 nan 0.000 0.431 133 I N -0.216 120.323 120.570 -0.052 0.000 2.226 133 I HA -0.325 3.844 4.170 -0.000 0.000 0.245 133 I C 2.436 178.536 176.117 -0.030 0.000 1.100 133 I CA 1.502 62.786 61.300 -0.027 0.000 1.374 133 I CB -0.258 37.725 38.000 -0.029 0.000 1.057 133 I HN 0.195 nan 8.210 nan 0.000 0.413 134 I N 0.553 121.098 120.570 -0.041 0.000 2.264 134 I HA -0.293 3.877 4.170 -0.000 0.000 0.248 134 I C 2.181 178.272 176.117 -0.043 0.000 1.111 134 I CA 1.495 62.764 61.300 -0.051 0.000 1.382 134 I CB -0.288 37.657 38.000 -0.093 0.000 1.060 134 I HN 0.233 nan 8.210 nan 0.000 0.418 135 L N 0.277 121.479 121.223 -0.035 0.000 2.610 135 L HA 0.088 4.428 4.340 -0.000 0.000 0.232 135 L C 1.671 178.545 176.870 0.008 0.000 1.149 135 L CA 0.734 55.566 54.840 -0.013 0.000 0.872 135 L CB -0.371 41.688 42.059 -0.001 0.000 0.992 135 L HN 0.546 nan 8.230 nan 0.000 0.447 136 G N -0.747 108.057 108.800 0.007 0.000 2.194 136 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.236 136 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.236 136 G C 0.247 175.173 174.900 0.043 0.000 0.987 136 G CA 0.077 45.188 45.100 0.019 0.000 0.635 136 G HN 0.371 nan 8.290 nan 0.000 0.520 137 D N 1.054 121.493 120.400 0.064 0.000 2.390 137 D HA 0.251 4.891 4.640 -0.000 0.000 0.236 137 D C 1.154 177.525 176.300 0.119 0.000 1.189 137 D CA 0.855 54.925 54.000 0.117 0.000 0.887 137 D CB 0.617 41.516 40.800 0.164 0.000 1.198 137 D HN 0.368 nan 8.370 nan 0.000 0.444 138 D N 0.800 121.297 120.400 0.162 0.000 2.369 138 D HA 0.052 4.692 4.640 -0.000 0.000 0.211 138 D C 0.990 177.474 176.300 0.306 0.000 1.077 138 D CA -0.324 53.791 54.000 0.192 0.000 0.842 138 D CB 0.030 40.935 40.800 0.175 0.000 0.947 138 D HN 0.230 nan 8.370 nan 0.000 0.509 139 L N 0.358 121.760 121.223 0.300 0.000 4.496 139 L HA -0.285 4.055 4.340 -0.000 0.000 0.419 139 L C 1.725 178.749 176.870 0.256 0.000 1.139 139 L CA 0.989 56.029 54.840 0.333 0.000 0.975 139 L CB -2.941 39.345 42.059 0.379 0.000 2.099 139 L HN 0.334 nan 8.230 nan 0.000 0.818 140 S N -1.485 114.334 115.700 0.197 0.000 2.423 140 S HA -0.102 4.368 4.470 -0.000 0.000 0.231 140 S C 1.702 176.309 174.600 0.012 0.000 1.014 140 S CA 1.182 59.429 58.200 0.078 0.000 0.965 140 S CB -0.190 63.045 63.200 0.059 0.000 0.785 140 S HN 0.630 nan 8.310 nan 0.000 0.495 141 R N 0.671 121.170 120.500 -0.001 0.000 2.310 141 R HA 0.305 4.645 4.340 -0.000 0.000 0.202 141 R C -0.561 175.784 176.300 0.075 0.000 0.933 141 R CA -0.049 55.953 56.100 -0.162 0.000 1.054 141 R CB 0.179 30.026 30.300 -0.756 0.000 0.985 141 R HN 0.260 nan 8.270 nan 0.000 0.489 142 V N 1.807 121.857 119.914 0.227 0.000 2.406 142 V HA 0.012 4.132 4.120 -0.000 0.000 0.272 142 V C 0.167 176.296 176.094 0.060 0.000 1.043 142 V CA -0.640 61.803 62.300 0.238 0.000 0.915 142 V CB 1.368 33.349 31.823 0.263 0.000 0.988 142 V HN 0.090 nan 8.190 nan 0.000 0.466 143 D N 4.808 125.220 120.400 0.019 0.000 2.498 143 D HA 0.090 4.729 4.640 -0.000 0.000 0.229 143 D C 1.233 177.510 176.300 -0.038 0.000 1.188 143 D CA -0.024 53.953 54.000 -0.038 0.000 1.028 143 D CB 0.505 41.269 40.800 -0.060 0.000 1.087 143 D HN 0.536 nan 8.370 nan 0.000 0.510 144 K N 1.572 121.931 120.400 -0.068 0.000 2.059 144 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 144 K C 1.618 178.171 176.600 -0.079 0.000 1.050 144 K CA 1.032 57.265 56.287 -0.089 0.000 0.927 144 K CB 0.196 32.582 32.500 -0.190 0.000 0.714 144 K HN 0.321 nan 8.250 nan 0.000 0.447 145 E N 0.508 120.656 120.200 -0.086 0.000 2.153 145 E HA -0.167 4.183 4.350 -0.000 0.000 0.194 145 E C 2.096 178.665 176.600 -0.051 0.000 0.988 145 E CA 1.219 57.578 56.400 -0.069 0.000 0.811 145 E CB -0.156 29.502 29.700 -0.069 0.000 0.746 145 E HN 0.387 nan 8.360 nan 0.000 0.466 146 A N 0.784 123.573 122.820 -0.051 0.000 1.873 146 A HA -0.157 4.162 4.320 -0.000 0.000 0.215 146 A C 2.628 180.193 177.584 -0.033 0.000 1.186 146 A CA 1.237 53.247 52.037 -0.046 0.000 0.616 146 A CB -0.864 18.101 19.000 -0.058 0.000 0.823 146 A HN 0.329 nan 8.150 nan 0.000 0.442 147 C N -0.539 118.749 119.300 -0.019 0.000 2.413 147 C HA -0.087 4.373 4.460 -0.000 0.000 0.276 147 C C 2.644 177.627 174.990 -0.011 0.000 1.236 147 C CA 1.089 60.110 59.018 0.004 0.000 1.735 147 C CB -1.534 26.232 27.740 0.042 0.000 2.031 147 C HN 0.620 nan 8.230 nan 0.000 0.474 148 L N 0.959 122.166 121.223 -0.027 0.000 2.083 148 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 148 L C 2.860 179.726 176.870 -0.007 0.000 1.083 148 L CA 1.489 56.313 54.840 -0.027 0.000 0.752 148 L CB -0.794 41.240 42.059 -0.043 0.000 0.899 148 L HN 0.347 nan 8.230 nan 0.000 0.433 149 A N 0.450 123.262 122.820 -0.014 0.000 1.898 149 A HA -0.094 4.226 4.320 -0.000 0.000 0.216 149 A C 2.422 180.004 177.584 -0.003 0.000 1.181 149 A CA 1.648 53.679 52.037 -0.011 0.000 0.620 149 A CB -1.162 17.825 19.000 -0.022 0.000 0.819 149 A HN 0.421 nan 8.150 nan 0.000 0.442 150 G N -0.435 108.360 108.800 -0.008 0.000 2.418 150 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.217 150 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.217 150 G C 1.583 176.494 174.900 0.018 0.000 1.158 150 G CA 0.897 45.994 45.100 -0.005 0.000 0.771 150 G HN 0.402 nan 8.290 nan 0.000 0.545 151 L N -0.205 121.035 121.223 0.029 0.000 1.989 151 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 151 L C 3.223 180.197 176.870 0.173 0.000 1.071 151 L CA 1.280 56.168 54.840 0.079 0.000 0.749 151 L CB -0.293 41.784 42.059 0.030 0.000 0.890 151 L HN 0.193 nan 8.230 nan 0.000 0.431 152 R N -0.550 120.019 120.500 0.115 0.000 2.119 152 R HA -0.226 4.114 4.340 -0.000 0.000 0.246 152 R C 2.160 178.482 176.300 0.037 0.000 1.146 152 R CA 1.525 57.681 56.100 0.093 0.000 0.962 152 R CB -0.500 29.828 30.300 0.045 0.000 0.863 152 R HN 0.455 nan 8.270 nan 0.000 0.442 153 A N 0.729 123.563 122.820 0.023 0.000 2.070 153 A HA -0.098 4.222 4.320 -0.000 0.000 0.220 153 A C 2.019 179.594 177.584 -0.015 0.000 1.159 153 A CA 1.058 53.091 52.037 -0.007 0.000 0.656 153 A CB -0.312 18.682 19.000 -0.011 0.000 0.800 153 A HN 0.213 nan 8.150 nan 0.000 0.453 154 L N -1.067 120.176 121.223 0.033 0.000 2.418 154 L HA 0.029 4.369 4.340 -0.000 0.000 0.218 154 L C 1.425 178.236 176.870 -0.098 0.000 1.125 154 L CA 0.049 54.915 54.840 0.043 0.000 0.835 154 L CB -0.231 41.926 42.059 0.164 0.000 0.953 154 L HN 0.501 nan 8.230 nan 0.000 0.454 155 Q N 1.430 121.033 119.800 -0.329 0.000 2.304 155 Q HA 0.300 4.640 4.340 -0.000 0.000 0.260 155 Q C -0.528 175.216 176.000 -0.427 0.000 0.965 155 Q CA -0.091 55.206 55.803 -0.842 0.000 0.898 155 Q CB 0.889 29.028 28.738 -0.998 0.000 1.196 155 Q HN 0.238 nan 8.270 nan 0.000 0.402 156 L N 2.316 123.298 121.223 -0.400 0.000 2.448 156 L HA 0.209 4.549 4.340 -0.000 0.000 0.258 156 L C 1.461 178.224 176.870 -0.179 0.000 1.104 156 L CA -1.005 53.704 54.840 -0.218 0.000 0.800 156 L CB 0.387 42.348 42.059 -0.163 0.000 1.241 156 L HN 0.706 nan 8.230 nan 0.000 0.472 157 E N 1.195 121.334 120.200 -0.102 0.000 2.085 157 E HA -0.220 4.130 4.350 -0.000 0.000 0.194 157 E C 1.294 177.867 176.600 -0.046 0.000 0.994 157 E CA 1.661 58.022 56.400 -0.065 0.000 0.801 157 E CB -0.251 29.428 29.700 -0.035 0.000 0.743 157 E HN 0.743 nan 8.360 nan 0.000 0.453 158 D N -1.118 119.267 120.400 -0.026 0.000 2.378 158 D HA -0.021 4.619 4.640 -0.000 0.000 0.227 158 D C 1.309 177.645 176.300 0.060 0.000 1.012 158 D CA 1.056 55.087 54.000 0.052 0.000 0.905 158 D CB -0.079 40.805 40.800 0.139 0.000 0.895 158 D HN 0.241 nan 8.370 nan 0.000 0.532 159 G N -0.297 108.449 108.800 -0.090 0.000 2.234 159 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.235 159 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.235 159 G C 0.537 175.254 174.900 -0.305 0.000 0.997 159 G CA 0.444 45.471 45.100 -0.120 0.000 0.623 159 G HN 0.838 nan 8.290 nan 0.000 0.514 160 S N -0.201 115.164 115.700 -0.559 0.000 2.661 160 S HA 0.817 5.287 4.470 -0.000 0.000 0.265 160 S C -0.161 174.186 174.600 -0.422 0.000 1.225 160 S CA -0.356 57.444 58.200 -0.667 0.000 0.986 160 S CB 1.276 63.731 63.200 -1.242 0.000 1.008 160 S HN 0.538 nan 8.310 nan 0.000 0.565 161 F N -1.236 118.630 119.950 -0.139 0.000 2.593 161 F HA 0.593 5.120 4.527 -0.000 0.000 0.320 161 F C 0.351 176.213 175.800 0.103 0.000 1.060 161 F CA -1.024 56.970 58.000 -0.009 0.000 0.940 161 F CB 1.470 40.489 39.000 0.031 0.000 1.268 161 F HN 0.660 nan 8.300 nan 0.000 0.475 162 C N 0.511 119.922 119.300 0.185 0.000 2.345 162 C HA 0.690 5.150 4.460 -0.000 0.000 0.370 162 C C 1.479 176.293 174.990 -0.293 0.000 1.209 162 C CA -0.066 58.986 59.018 0.056 0.000 2.133 162 C CB 1.341 29.073 27.740 -0.012 0.000 2.293 162 C HN 0.979 nan 8.230 nan 0.000 0.544 163 A N 0.485 122.923 122.820 -0.636 0.000 1.984 163 A HA 0.364 4.684 4.320 -0.000 0.000 0.214 163 A C 0.618 177.793 177.584 -0.682 0.000 1.173 163 A CA 1.226 52.588 52.037 -1.125 0.000 0.673 163 A CB -0.195 17.894 19.000 -1.519 0.000 0.830 163 A HN 1.276 nan 8.150 nan 0.000 0.453 164 V N -4.809 114.888 119.914 -0.361 0.000 2.925 164 V HA 0.509 4.629 4.120 -0.000 0.000 0.311 164 V C -2.348 173.694 176.094 -0.087 0.000 1.104 164 V CA -1.639 60.554 62.300 -0.179 0.000 0.954 164 V CB 1.855 33.629 31.823 -0.082 0.000 1.022 164 V HN 0.075 nan 8.190 nan 0.000 0.427 165 P HA -0.121 nan 4.420 nan 0.000 0.219 165 P C 0.953 178.246 177.300 -0.012 0.000 1.146 165 P CA 1.389 64.470 63.100 -0.031 0.000 0.808 165 P CB 0.424 32.107 31.700 -0.028 0.000 0.779 166 E N -0.226 119.979 120.200 0.007 0.000 2.409 166 E HA 0.210 4.560 4.350 -0.000 0.000 0.198 166 E C 1.077 177.695 176.600 0.031 0.000 1.024 166 E CA 0.891 57.312 56.400 0.034 0.000 0.861 166 E CB -0.624 29.125 29.700 0.081 0.000 0.788 166 E HN 0.365 nan 8.360 nan 0.000 0.521 167 G N -0.521 108.286 108.800 0.012 0.000 2.674 167 G HA2 0.195 4.155 3.960 -0.000 0.000 0.686 167 G HA3 0.195 4.155 3.960 -0.000 0.000 0.686 167 G C -0.253 174.664 174.900 0.028 0.000 1.195 167 G CA -0.466 44.644 45.100 0.017 0.000 0.776 167 G HN 0.590 nan 8.290 nan 0.000 0.654 168 S N -0.475 115.248 115.700 0.039 0.000 2.671 168 S HA 0.749 5.219 4.470 -0.000 0.000 0.270 168 S C -0.463 174.204 174.600 0.111 0.000 1.166 168 S CA 0.091 58.336 58.200 0.074 0.000 0.868 168 S CB 1.331 64.566 63.200 0.058 0.000 1.190 168 S HN 2.056 nan 8.310 nan 0.000 0.494 169 E N 1.528 121.828 120.200 0.168 0.000 2.392 169 E HA 0.314 4.664 4.350 -0.000 0.000 0.259 169 E C -0.882 175.868 176.600 0.249 0.000 1.108 169 E CA -0.420 56.081 56.400 0.168 0.000 0.916 169 E CB 0.112 29.902 29.700 0.150 0.000 0.989 169 E HN 0.730 nan 8.360 nan 0.000 0.432 170 N N 0.950 119.744 118.700 0.158 0.000 2.295 170 N HA 0.389 5.129 4.740 -0.000 0.000 0.293 170 N C -1.404 174.132 175.510 0.043 0.000 1.040 170 N CA -0.550 52.597 53.050 0.163 0.000 0.840 170 N CB 2.046 40.576 38.487 0.073 0.000 1.468 170 N HN 0.636 nan 8.380 nan 0.000 0.478 171 D N -0.213 120.164 120.400 -0.038 0.000 2.792 171 D HA 0.134 4.774 4.640 -0.000 0.000 0.335 171 D C 0.684 176.960 176.300 -0.041 0.000 1.353 171 D CA -0.694 53.283 54.000 -0.038 0.000 0.839 171 D CB 0.546 41.286 40.800 -0.100 0.000 1.396 171 D HN 0.191 nan 8.370 nan 0.000 0.479 172 M N 0.163 119.822 119.600 0.098 0.000 2.144 172 M HA -0.030 4.450 4.480 -0.000 0.000 0.260 172 M C 1.825 178.136 176.300 0.019 0.000 1.067 172 M CA 1.866 57.243 55.300 0.129 0.000 1.095 172 M CB -0.407 32.254 32.600 0.102 0.000 1.365 172 M HN 0.480 nan 8.290 nan 0.000 0.406 173 R N -1.308 119.102 120.500 -0.151 0.000 2.096 173 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 173 R C 2.090 178.416 176.300 0.044 0.000 1.139 173 R CA 2.107 58.122 56.100 -0.142 0.000 0.952 173 R CB -0.774 29.294 30.300 -0.386 0.000 0.854 173 R HN 0.441 nan 8.270 nan 0.000 0.436 174 F N -0.343 119.656 119.950 0.081 0.000 2.558 174 F HA -0.084 4.443 4.527 -0.000 0.000 0.298 174 F C 2.224 177.969 175.800 -0.092 0.000 1.119 174 F CA -0.130 57.879 58.000 0.015 0.000 1.451 174 F CB 0.032 39.064 39.000 0.053 0.000 1.091 174 F HN -0.160 nan 8.300 nan 0.000 0.563 175 V N -0.458 119.552 119.914 0.160 0.000 2.453 175 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 175 V C 2.021 178.117 176.094 0.004 0.000 1.048 175 V CA 1.686 64.044 62.300 0.097 0.000 1.049 175 V CB -0.743 31.215 31.823 0.224 0.000 0.672 175 V HN 0.378 nan 8.190 nan 0.000 0.457 176 Y N 0.252 120.523 120.300 -0.048 0.000 2.200 176 Y HA -0.257 4.293 4.550 -0.000 0.000 0.290 176 Y C 2.529 178.298 175.900 -0.217 0.000 1.137 176 Y CA 1.598 59.641 58.100 -0.094 0.000 1.163 176 Y CB -0.732 37.706 38.460 -0.038 0.000 0.988 176 Y HN 0.232 nan 8.280 nan 0.000 0.518 177 C N 0.323 119.443 119.300 -0.301 0.000 2.432 177 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 177 C C 3.085 177.792 174.990 -0.472 0.000 1.249 177 C CA 1.299 60.031 59.018 -0.476 0.000 1.725 177 C CB -1.740 25.945 27.740 -0.093 0.000 2.028 177 C HN 0.737 nan 8.230 nan 0.000 0.477 178 A N 0.269 122.785 122.820 -0.506 0.000 1.908 178 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 178 A C 2.263 179.587 177.584 -0.433 0.000 1.181 178 A CA 2.395 54.052 52.037 -0.634 0.000 0.627 178 A CB -0.844 17.310 19.000 -1.410 0.000 0.818 178 A HN 0.565 nan 8.150 nan 0.000 0.445 179 S N -0.935 114.574 115.700 -0.319 0.000 2.356 179 S HA -0.207 4.263 4.470 -0.000 0.000 0.223 179 S C 1.957 176.386 174.600 -0.286 0.000 1.032 179 S CA 1.464 59.591 58.200 -0.121 0.000 1.005 179 S CB -0.722 62.517 63.200 0.065 0.000 0.867 179 S HN 0.718 nan 8.310 nan 0.000 0.449 180 C N 1.252 120.269 119.300 -0.471 0.000 2.425 180 C HA 0.011 4.471 4.460 -0.000 0.000 0.277 180 C C 2.437 177.315 174.990 -0.186 0.000 1.280 180 C CA 0.265 59.053 59.018 -0.383 0.000 1.744 180 C CB -1.376 25.932 27.740 -0.720 0.000 1.989 180 C HN 0.545 nan 8.230 nan 0.000 0.491 181 I N -0.054 120.369 120.570 -0.244 0.000 2.142 181 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 181 I C 2.600 178.559 176.117 -0.264 0.000 1.078 181 I CA 1.489 62.685 61.300 -0.174 0.000 1.343 181 I CB -0.561 37.335 38.000 -0.173 0.000 1.046 181 I HN 0.347 nan 8.210 nan 0.000 0.405 182 C N -0.198 118.810 119.300 -0.487 0.000 2.413 182 C HA -0.235 4.225 4.460 -0.000 0.000 0.277 182 C C 2.802 177.263 174.990 -0.882 0.000 1.265 182 C CA 0.807 59.331 59.018 -0.823 0.000 1.752 182 C CB -1.049 25.848 27.740 -1.405 0.000 1.998 182 C HN 0.510 nan 8.230 nan 0.000 0.489 183 Y N 0.860 120.709 120.300 -0.751 0.000 2.163 183 Y HA -0.158 4.392 4.550 -0.000 0.000 0.288 183 Y C 2.479 178.385 175.900 0.010 0.000 1.136 183 Y CA 1.752 59.701 58.100 -0.252 0.000 1.147 183 Y CB -0.366 38.083 38.460 -0.018 0.000 0.987 183 Y HN 0.233 nan 8.280 nan 0.000 0.509 184 M N -0.600 119.081 119.600 0.135 0.000 2.132 184 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 184 M C 1.756 178.236 176.300 0.300 0.000 1.065 184 M CA 1.476 56.898 55.300 0.204 0.000 1.122 184 M CB -0.318 32.366 32.600 0.139 0.000 1.365 184 M HN 0.239 nan 8.290 nan 0.000 0.411 185 L N 0.256 121.548 121.223 0.116 0.000 2.610 185 L HA -0.007 4.333 4.340 -0.000 0.000 0.232 185 L C 0.452 177.360 176.870 0.063 0.000 1.149 185 L CA -0.145 54.782 54.840 0.146 0.000 0.872 185 L CB -0.985 41.052 42.059 -0.037 0.000 0.992 185 L HN 0.459 nan 8.230 nan 0.000 0.447 186 N N 2.140 120.762 118.700 -0.130 0.000 2.707 186 N HA -0.275 4.465 4.740 -0.000 0.000 0.253 186 N C -0.485 174.902 175.510 -0.205 0.000 0.998 186 N CA 0.480 53.304 53.050 -0.376 0.000 0.751 186 N CB -0.907 37.004 38.487 -0.960 0.000 0.920 186 N HN 0.505 nan 8.380 nan 0.000 0.539 187 N N 0.067 118.604 118.700 -0.270 0.000 2.578 187 N HA 0.143 4.883 4.740 -0.000 0.000 0.282 187 N C -0.855 174.503 175.510 -0.254 0.000 1.119 187 N CA -0.536 52.425 53.050 -0.148 0.000 0.948 187 N CB 0.052 38.471 38.487 -0.113 0.000 1.546 187 N HN 0.275 nan 8.380 nan 0.000 0.525 188 W N 2.089 123.389 121.300 0.000 0.000 3.400 188 W HA 0.171 4.831 4.660 -0.000 0.000 0.347 188 W C 1.854 178.388 176.519 0.025 0.000 1.218 188 W CA -0.160 57.197 57.345 0.021 0.000 1.837 188 W CB 0.100 29.579 29.460 0.031 0.000 1.067 188 W HN 0.650 nan 8.180 nan 0.000 0.701 189 S N -1.367 114.406 115.700 0.122 0.000 2.555 189 S HA -0.003 4.467 4.470 -0.000 0.000 0.230 189 S C 1.960 176.605 174.600 0.076 0.000 0.978 189 S CA 0.856 59.111 58.200 0.091 0.000 0.934 189 S CB -0.415 62.810 63.200 0.042 0.000 0.766 189 S HN 0.268 nan 8.310 nan 0.000 0.533 190 G N 1.413 110.243 108.800 0.050 0.000 2.679 190 G HA2 0.300 4.260 3.960 -0.000 0.000 0.212 190 G HA3 0.300 4.260 3.960 -0.000 0.000 0.212 190 G C 0.374 175.369 174.900 0.157 0.000 1.137 190 G CA 0.589 45.719 45.100 0.049 0.000 0.787 190 G HN 0.751 nan 8.290 nan 0.000 0.534 191 M N -2.322 117.408 119.600 0.216 0.000 2.644 191 M HA 0.484 4.964 4.480 -0.000 0.000 0.273 191 M C -2.169 174.267 176.300 0.228 0.000 1.253 191 M CA -1.049 54.439 55.300 0.314 0.000 0.852 191 M CB 2.070 34.969 32.600 0.498 0.000 1.708 191 M HN -0.176 nan 8.290 nan 0.000 0.471 192 D N 2.112 122.612 120.400 0.167 0.000 2.468 192 D HA 0.253 4.893 4.640 -0.000 0.000 0.218 192 D C 0.663 177.035 176.300 0.121 0.000 1.155 192 D CA -0.188 53.872 54.000 0.099 0.000 0.924 192 D CB 0.905 41.723 40.800 0.031 0.000 1.029 192 D HN 0.843 nan 8.370 nan 0.000 0.515 193 M N 3.423 123.104 119.600 0.135 0.000 2.106 193 M HA -0.226 4.253 4.480 -0.000 0.000 0.259 193 M C 1.867 178.196 176.300 0.047 0.000 1.068 193 M CA 1.589 56.950 55.300 0.102 0.000 1.100 193 M CB 0.127 32.742 32.600 0.025 0.000 1.351 193 M HN 0.271 nan 8.290 nan 0.000 0.404 194 K N 0.143 120.558 120.400 0.025 0.000 2.032 194 K HA -0.214 4.106 4.320 -0.000 0.000 0.209 194 K C 1.856 178.468 176.600 0.019 0.000 1.048 194 K CA 1.778 58.068 56.287 0.005 0.000 0.927 194 K CB -0.044 32.456 32.500 -0.001 0.000 0.712 194 K HN 0.358 nan 8.250 nan 0.000 0.441 195 K N -0.199 120.219 120.400 0.031 0.000 2.097 195 K HA -0.078 4.242 4.320 -0.000 0.000 0.205 195 K C 2.104 178.752 176.600 0.079 0.000 1.050 195 K CA 1.033 57.341 56.287 0.035 0.000 0.938 195 K CB -0.066 32.434 32.500 0.001 0.000 0.718 195 K HN 0.217 nan 8.250 nan 0.000 0.442 196 A N 1.478 124.363 122.820 0.110 0.000 1.877 196 A HA -0.144 4.176 4.320 -0.000 0.000 0.216 196 A C 2.079 179.763 177.584 0.167 0.000 1.186 196 A CA 1.233 53.383 52.037 0.188 0.000 0.620 196 A CB -0.556 18.607 19.000 0.271 0.000 0.822 196 A HN 0.166 nan 8.150 nan 0.000 0.443 197 I N -0.534 120.083 120.570 0.079 0.000 2.208 197 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 197 I C 2.848 178.963 176.117 -0.004 0.000 1.097 197 I CA 1.544 62.846 61.300 0.003 0.000 1.363 197 I CB -0.261 37.703 38.000 -0.060 0.000 1.051 197 I HN 0.437 nan 8.210 nan 0.000 0.413 198 S N 0.129 115.843 115.700 0.024 0.000 2.370 198 S HA -0.279 4.191 4.470 -0.000 0.000 0.226 198 S C 2.176 176.803 174.600 0.044 0.000 1.033 198 S CA 1.431 59.641 58.200 0.017 0.000 1.011 198 S CB -0.454 62.764 63.200 0.030 0.000 0.852 198 S HN 0.496 nan 8.310 nan 0.000 0.457 199 Y N 1.812 122.112 120.300 -0.000 0.000 2.181 199 Y HA -0.045 4.505 4.550 -0.000 0.000 0.288 199 Y C 1.925 177.837 175.900 0.020 0.000 1.146 199 Y CA 1.822 59.931 58.100 0.015 0.000 1.164 199 Y CB -0.368 38.114 38.460 0.036 0.000 0.982 199 Y HN 0.309 nan 8.280 nan 0.000 0.515 200 I N -0.318 120.306 120.570 0.090 0.000 2.226 200 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 200 I C 2.547 178.659 176.117 -0.008 0.000 1.100 200 I CA 1.372 62.693 61.300 0.035 0.000 1.374 200 I CB -0.460 37.587 38.000 0.078 0.000 1.057 200 I HN 0.161 nan 8.210 nan 0.000 0.413 201 R N 0.754 121.225 120.500 -0.048 0.000 2.073 201 R HA -0.105 4.234 4.340 -0.000 0.000 0.234 201 R C 2.349 178.643 176.300 -0.010 0.000 1.134 201 R CA 1.269 57.365 56.100 -0.006 0.000 0.952 201 R CB -0.271 29.979 30.300 -0.085 0.000 0.850 201 R HN 0.329 nan 8.270 nan 0.000 0.433 202 R N 0.412 120.855 120.500 -0.095 0.000 2.328 202 R HA -0.051 4.289 4.340 -0.000 0.000 0.207 202 R C 2.026 178.214 176.300 -0.187 0.000 1.056 202 R CA 1.293 57.316 56.100 -0.128 0.000 1.016 202 R CB -0.012 30.201 30.300 -0.144 0.000 0.872 202 R HN 0.245 nan 8.270 nan 0.000 0.471 203 S N -0.339 115.221 115.700 -0.233 0.000 2.548 203 S HA 0.022 4.492 4.470 -0.000 0.000 0.215 203 S C 0.879 175.375 174.600 -0.172 0.000 0.976 203 S CA -0.331 57.722 58.200 -0.245 0.000 0.908 203 S CB 0.031 63.052 63.200 -0.299 0.000 0.781 203 S HN 0.188 nan 8.310 nan 0.000 0.519 204 M N 3.245 122.774 119.600 -0.117 0.000 2.268 204 M HA 0.246 4.726 4.480 -0.000 0.000 0.349 204 M C 0.352 176.554 176.300 -0.163 0.000 1.485 204 M CA -0.019 55.189 55.300 -0.154 0.000 1.094 204 M CB 0.734 33.283 32.600 -0.085 0.000 1.843 204 M HN 0.324 nan 8.290 nan 0.000 0.460 205 S N 3.744 119.290 115.700 -0.256 0.000 2.655 205 S HA 0.161 4.631 4.470 -0.000 0.000 0.265 205 S C 0.751 175.213 174.600 -0.230 0.000 1.240 205 S CA -0.361 57.689 58.200 -0.250 0.000 0.986 205 S CB 0.474 63.426 63.200 -0.412 0.000 0.985 205 S HN 0.756 nan 8.310 nan 0.000 0.562 206 Y N 0.605 120.863 120.300 -0.070 0.000 2.421 206 Y HA 0.085 4.635 4.550 -0.000 0.000 0.292 206 Y C 1.464 177.349 175.900 -0.026 0.000 1.136 206 Y CA 1.189 59.264 58.100 -0.040 0.000 1.255 206 Y CB -0.728 37.719 38.460 -0.021 0.000 0.991 206 Y HN 0.640 nan 8.280 nan 0.000 0.552 207 D N -1.051 118.852 120.400 -0.828 0.000 2.340 207 D HA -0.049 4.591 4.640 -0.000 0.000 0.220 207 D C 0.219 176.402 176.300 -0.196 0.000 1.039 207 D CA 0.441 54.199 54.000 -0.403 0.000 0.866 207 D CB -0.633 39.925 40.800 -0.404 0.000 0.913 207 D HN 0.453 nan 8.370 nan 0.000 0.523 208 N N -1.107 117.414 118.700 -0.299 0.000 2.984 208 N HA -0.096 4.644 4.740 -0.000 0.000 0.227 208 N C 0.683 175.885 175.510 -0.513 0.000 0.903 208 N CA 1.155 54.034 53.050 -0.285 0.000 0.995 208 N CB -1.511 36.913 38.487 -0.105 0.000 1.065 208 N HN 0.490 nan 8.380 nan 0.000 0.585 209 G N -0.001 108.194 108.800 -1.008 0.000 2.535 209 G HA2 0.617 4.577 3.960 -0.000 0.000 0.303 209 G HA3 0.617 4.577 3.960 -0.000 0.000 0.303 209 G C -0.300 174.093 174.900 -0.845 0.000 1.237 209 G CA -0.359 43.849 45.100 -1.487 0.000 0.986 209 G HN 0.025 nan 8.290 nan 0.000 0.494 210 L N 0.170 120.968 121.223 -0.707 0.000 2.317 210 L HA 0.710 5.050 4.340 -0.000 0.000 0.281 210 L C 0.758 177.434 176.870 -0.324 0.000 1.024 210 L CA -0.591 54.016 54.840 -0.389 0.000 0.810 210 L CB 1.232 43.149 42.059 -0.236 0.000 1.240 210 L HN 0.721 nan 8.230 nan 0.000 0.427 211 A N 1.950 124.633 122.820 -0.229 0.000 2.352 211 A HA 0.518 4.838 4.320 -0.000 0.000 0.299 211 A C 0.739 178.263 177.584 -0.100 0.000 1.160 211 A CA -0.306 51.640 52.037 -0.151 0.000 0.933 211 A CB 0.635 19.555 19.000 -0.133 0.000 1.387 211 A HN 0.679 nan 8.150 nan 0.000 0.487 212 Q N -0.698 119.062 119.800 -0.068 0.000 2.224 212 Q HA 0.112 4.452 4.340 -0.000 0.000 0.203 212 Q C 0.732 176.760 176.000 0.046 0.000 0.970 212 Q CA 1.368 57.155 55.803 -0.027 0.000 0.865 212 Q CB 0.051 28.760 28.738 -0.049 0.000 0.922 212 Q HN 0.910 nan 8.270 nan 0.000 0.445 213 G N -1.409 107.369 108.800 -0.037 0.000 2.506 213 G HA2 0.502 4.462 3.960 -0.000 0.000 0.292 213 G HA3 0.502 4.462 3.960 -0.000 0.000 0.292 213 G C -1.561 173.245 174.900 -0.157 0.000 1.425 213 G CA -0.395 44.642 45.100 -0.106 0.000 0.788 213 G HN 0.135 nan 8.290 nan 0.000 0.490 214 A N -0.803 121.895 122.820 -0.203 0.000 2.567 214 A HA 0.514 4.834 4.320 -0.000 0.000 0.240 214 A C 1.792 179.343 177.584 -0.055 0.000 1.053 214 A CA 1.858 53.817 52.037 -0.130 0.000 0.755 214 A CB -0.390 18.545 19.000 -0.109 0.000 0.978 214 A HN 2.856 nan 8.150 nan 0.000 0.507 215 G N 0.874 109.652 108.800 -0.037 0.000 2.304 215 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.252 215 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.252 215 G C 0.190 175.098 174.900 0.013 0.000 1.014 215 G CA 0.444 45.546 45.100 0.003 0.000 0.619 215 G HN 0.791 nan 8.290 nan 0.000 0.525 216 L N 1.273 122.488 121.223 -0.013 0.000 2.475 216 L HA 0.477 4.817 4.340 -0.000 0.000 0.253 216 L C 1.055 177.916 176.870 -0.015 0.000 1.198 216 L CA -0.576 54.260 54.840 -0.006 0.000 0.814 216 L CB 0.625 42.673 42.059 -0.018 0.000 1.134 216 L HN 0.474 nan 8.230 nan 0.000 0.478 217 E N 0.359 120.562 120.200 0.005 0.000 2.366 217 E HA 0.115 4.465 4.350 -0.000 0.000 0.266 217 E C -0.341 176.236 176.600 -0.039 0.000 1.015 217 E CA -0.416 55.988 56.400 0.005 0.000 0.906 217 E CB 0.662 30.393 29.700 0.051 0.000 0.979 217 E HN 0.636 nan 8.360 nan 0.000 0.443 218 S N 4.468 120.086 115.700 -0.136 0.000 2.568 218 S HA 0.056 4.526 4.470 -0.000 0.000 0.282 218 S C -0.177 174.383 174.600 -0.066 0.000 1.338 218 S CA -0.444 57.588 58.200 -0.281 0.000 1.045 218 S CB 0.869 63.651 63.200 -0.697 0.000 0.873 218 S HN 0.665 nan 8.310 nan 0.000 0.516 219 H N 0.360 119.305 119.070 -0.207 0.000 2.996 219 H HA 0.358 4.913 4.556 -0.000 0.000 0.368 219 H C 1.171 176.536 175.328 0.061 0.000 1.185 219 H CA -0.027 56.023 56.048 0.003 0.000 1.160 219 H CB 1.652 31.385 29.762 -0.048 0.000 1.820 219 H HN 0.735 nan 8.280 nan 0.000 0.547 220 G N 1.787 110.520 108.800 -0.112 0.000 2.442 220 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.219 220 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.219 220 G C 1.461 176.453 174.900 0.153 0.000 1.141 220 G CA 0.897 46.051 45.100 0.089 0.000 0.763 220 G HN 0.654 nan 8.290 nan 0.000 0.554 221 G N 0.902 109.838 108.800 0.227 0.000 2.404 221 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 221 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 221 G C 2.207 177.032 174.900 -0.125 0.000 1.174 221 G CA 1.776 46.756 45.100 -0.199 0.000 0.780 221 G HN 0.614 nan 8.290 nan 0.000 0.537 222 S N 0.081 115.770 115.700 -0.019 0.000 2.428 222 S HA -0.075 4.395 4.470 -0.000 0.000 0.230 222 S C 2.218 176.788 174.600 -0.050 0.000 1.014 222 S CA 1.715 59.880 58.200 -0.059 0.000 0.957 222 S CB -0.540 62.621 63.200 -0.065 0.000 0.784 222 S HN 0.276 nan 8.310 nan 0.000 0.499 223 T N 2.133 116.662 114.554 -0.041 0.000 2.777 223 T HA 0.006 4.356 4.350 -0.000 0.000 0.266 223 T C 1.281 175.976 174.700 -0.009 0.000 1.040 223 T CA 1.370 63.429 62.100 -0.069 0.000 1.141 223 T CB -0.524 68.295 68.868 -0.082 0.000 0.868 223 T HN 0.493 nan 8.240 nan 0.000 0.444 224 F N 1.499 121.419 119.950 -0.051 0.000 2.102 224 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 224 F C 2.416 178.153 175.800 -0.105 0.000 1.105 224 F CA 0.748 58.717 58.000 -0.051 0.000 1.239 224 F CB -0.871 38.149 39.000 0.033 0.000 0.991 224 F HN 0.156 nan 8.300 nan 0.000 0.474 225 C N 0.970 120.125 119.300 -0.242 0.000 2.413 225 C HA -0.111 4.349 4.460 -0.000 0.000 0.276 225 C C 3.107 178.001 174.990 -0.160 0.000 1.248 225 C CA 1.306 60.140 59.018 -0.306 0.000 1.742 225 C CB -1.964 25.733 27.740 -0.071 0.000 2.017 225 C HN 0.747 nan 8.230 nan 0.000 0.481 226 G N 0.556 109.308 108.800 -0.081 0.000 2.414 226 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.215 226 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.215 226 G C 1.383 176.280 174.900 -0.005 0.000 1.188 226 G CA 0.712 45.817 45.100 0.008 0.000 0.783 226 G HN 0.348 nan 8.290 nan 0.000 0.537 227 I N 2.081 122.615 120.570 -0.061 0.000 2.163 227 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 227 I C 3.273 179.325 176.117 -0.108 0.000 1.085 227 I CA 1.257 62.535 61.300 -0.038 0.000 1.347 227 I CB -1.379 36.589 38.000 -0.054 0.000 1.044 227 I HN 0.261 nan 8.210 nan 0.000 0.408 228 A N 0.182 122.804 122.820 -0.329 0.000 1.933 228 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 228 A C 2.594 180.171 177.584 -0.012 0.000 1.175 228 A CA 2.054 53.918 52.037 -0.288 0.000 0.628 228 A CB -0.757 17.756 19.000 -0.812 0.000 0.814 228 A HN 0.421 nan 8.150 nan 0.000 0.444 229 S N -0.109 115.621 115.700 0.050 0.000 2.356 229 S HA -0.111 4.359 4.470 -0.000 0.000 0.223 229 S C 1.823 176.473 174.600 0.084 0.000 1.032 229 S CA 1.503 59.783 58.200 0.133 0.000 1.005 229 S CB -0.461 62.828 63.200 0.149 0.000 0.867 229 S HN 0.522 nan 8.310 nan 0.000 0.449 230 L N 0.612 121.859 121.223 0.040 0.000 2.083 230 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 230 L C 2.566 179.440 176.870 0.006 0.000 1.083 230 L CA 0.831 55.674 54.840 0.004 0.000 0.752 230 L CB -0.724 41.340 42.059 0.008 0.000 0.899 230 L HN 0.427 nan 8.230 nan 0.000 0.433 231 C N -0.575 118.742 119.300 0.028 0.000 2.432 231 C HA -0.140 4.319 4.460 -0.000 0.000 0.277 231 C C 2.637 177.666 174.990 0.064 0.000 1.249 231 C CA 0.117 59.160 59.018 0.042 0.000 1.725 231 C CB -0.735 27.033 27.740 0.047 0.000 2.028 231 C HN 0.391 nan 8.230 nan 0.000 0.477 232 L N 0.432 121.700 121.223 0.075 0.000 2.127 232 L HA -0.109 4.231 4.340 -0.000 0.000 0.211 232 L C 2.347 179.378 176.870 0.268 0.000 1.089 232 L CA 1.839 56.762 54.840 0.137 0.000 0.757 232 L CB -0.717 41.440 42.059 0.163 0.000 0.899 232 L HN 0.391 nan 8.230 nan 0.000 0.434 233 M N -1.690 117.908 119.600 -0.003 0.000 2.558 233 M HA 0.205 4.685 4.480 -0.000 0.000 0.255 233 M C 1.237 177.399 176.300 -0.230 0.000 1.113 233 M CA 0.725 55.777 55.300 -0.415 0.000 1.097 233 M CB -0.163 32.165 32.600 -0.453 0.000 1.426 233 M HN 0.323 nan 8.290 nan 0.000 0.488 234 G N 2.269 111.035 108.800 -0.057 0.000 2.272 234 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.280 234 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.280 234 G C 0.233 175.098 174.900 -0.058 0.000 1.067 234 G CA 0.191 45.278 45.100 -0.022 0.000 0.902 234 G HN 0.545 nan 8.290 nan 0.000 0.500 235 K N -0.685 119.674 120.400 -0.068 0.000 2.644 235 K HA 0.310 4.630 4.320 -0.000 0.000 0.198 235 K C 1.916 178.480 176.600 -0.060 0.000 1.113 235 K CA -0.520 55.720 56.287 -0.078 0.000 1.073 235 K CB 0.367 32.793 32.500 -0.124 0.000 0.811 235 K HN 0.340 nan 8.250 nan 0.000 0.508 236 L N 1.459 122.675 121.223 -0.012 0.000 1.970 236 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 236 L C 1.879 178.779 176.870 0.050 0.000 1.071 236 L CA 1.829 56.693 54.840 0.040 0.000 0.751 236 L CB 0.034 42.138 42.059 0.074 0.000 0.889 236 L HN 0.303 nan 8.230 nan 0.000 0.432 237 E N -0.279 119.946 120.200 0.041 0.000 2.118 237 E HA -0.315 4.035 4.350 -0.000 0.000 0.195 237 E C 1.887 178.496 176.600 0.015 0.000 0.992 237 E CA 1.535 57.961 56.400 0.043 0.000 0.804 237 E CB -0.250 29.468 29.700 0.031 0.000 0.741 237 E HN 0.602 nan 8.360 nan 0.000 0.458 238 E N 0.673 120.860 120.200 -0.022 0.000 2.152 238 E HA -0.108 4.242 4.350 -0.000 0.000 0.192 238 E C 2.035 178.581 176.600 -0.090 0.000 0.983 238 E CA 0.773 57.144 56.400 -0.048 0.000 0.818 238 E CB 0.333 29.997 29.700 -0.060 0.000 0.758 238 E HN 0.026 nan 8.360 nan 0.000 0.467 239 V N 0.277 120.094 119.914 -0.162 0.000 2.446 239 V HA -0.005 4.115 4.120 -0.000 0.000 0.244 239 V C 0.727 176.580 176.094 -0.401 0.000 1.039 239 V CA 0.984 63.076 62.300 -0.347 0.000 1.045 239 V CB -0.164 31.324 31.823 -0.558 0.000 0.681 239 V HN 0.103 nan 8.190 nan 0.000 0.459 240 F N 0.476 120.416 119.950 -0.016 0.000 2.469 240 F HA 0.481 5.008 4.527 -0.000 0.000 0.332 240 F C 0.864 176.660 175.800 -0.007 0.000 1.103 240 F CA -0.759 57.233 58.000 -0.015 0.000 0.979 240 F CB 1.567 40.557 39.000 -0.017 0.000 1.137 240 F HN -0.016 nan 8.300 nan 0.000 0.463 241 S N 1.135 116.960 115.700 0.207 0.000 2.608 241 S HA 0.049 4.519 4.470 -0.000 0.000 0.261 241 S C 1.108 175.765 174.600 0.096 0.000 1.314 241 S CA -0.436 57.830 58.200 0.111 0.000 0.992 241 S CB 1.172 64.420 63.200 0.080 0.000 0.935 241 S HN 0.875 nan 8.310 nan 0.000 0.564 242 E N 0.495 120.732 120.200 0.062 0.000 2.110 242 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 242 E C 2.073 178.694 176.600 0.034 0.000 0.988 242 E CA 1.300 57.729 56.400 0.048 0.000 0.804 242 E CB -0.169 29.553 29.700 0.037 0.000 0.745 242 E HN 0.572 nan 8.360 nan 0.000 0.458 243 K N 0.518 120.937 120.400 0.031 0.000 2.057 243 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 243 K C 1.864 178.467 176.600 0.005 0.000 1.049 243 K CA 1.819 58.117 56.287 0.018 0.000 0.931 243 K CB -0.317 32.195 32.500 0.020 0.000 0.714 243 K HN 0.370 nan 8.250 nan 0.000 0.440 244 E N 0.025 120.233 120.200 0.013 0.000 2.051 244 E HA -0.067 4.283 4.350 -0.000 0.000 0.192 244 E C 2.188 178.716 176.600 -0.121 0.000 0.991 244 E CA 1.664 58.038 56.400 -0.042 0.000 0.799 244 E CB -0.185 29.537 29.700 0.037 0.000 0.748 244 E HN 0.321 nan 8.360 nan 0.000 0.449 245 L N 1.267 122.457 121.223 -0.055 0.000 2.131 245 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 245 L C 2.004 178.853 176.870 -0.035 0.000 1.092 245 L CA 0.575 55.377 54.840 -0.063 0.000 0.759 245 L CB -0.364 41.710 42.059 0.025 0.000 0.903 245 L HN 0.169 nan 8.230 nan 0.000 0.435 246 N N 0.210 118.902 118.700 -0.012 0.000 2.188 246 N HA -0.128 4.612 4.740 -0.000 0.000 0.184 246 N C 1.925 177.435 175.510 0.000 0.000 1.018 246 N CA 1.096 54.148 53.050 0.004 0.000 0.858 246 N CB -0.146 38.346 38.487 0.007 0.000 0.989 246 N HN 0.341 nan 8.380 nan 0.000 0.426 247 R N 0.560 121.047 120.500 -0.022 0.000 2.075 247 R HA 0.087 4.427 4.340 -0.000 0.000 0.232 247 R C 2.286 178.585 176.300 -0.002 0.000 1.126 247 R CA 0.771 56.862 56.100 -0.015 0.000 0.963 247 R CB -0.236 30.038 30.300 -0.042 0.000 0.858 247 R HN 0.224 nan 8.270 nan 0.000 0.435 248 I N 1.051 121.576 120.570 -0.075 0.000 2.179 248 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 248 I C 2.103 178.264 176.117 0.073 0.000 1.088 248 I CA 1.428 62.690 61.300 -0.064 0.000 1.357 248 I CB -0.269 37.596 38.000 -0.225 0.000 1.051 248 I HN 0.126 nan 8.210 nan 0.000 0.409 249 K N 0.452 120.880 120.400 0.047 0.000 2.063 249 K HA -0.256 4.064 4.320 -0.000 0.000 0.208 249 K C 2.253 178.914 176.600 0.102 0.000 1.048 249 K CA 1.551 57.891 56.287 0.087 0.000 0.928 249 K CB -0.262 32.282 32.500 0.073 0.000 0.713 249 K HN 0.092 nan 8.250 nan 0.000 0.442 250 R N 0.516 121.065 120.500 0.083 0.000 2.081 250 R HA -0.180 4.160 4.340 -0.000 0.000 0.235 250 R C 1.872 178.221 176.300 0.081 0.000 1.131 250 R CA 1.606 57.745 56.100 0.064 0.000 0.960 250 R CB -0.734 29.595 30.300 0.048 0.000 0.856 250 R HN 0.389 nan 8.270 nan 0.000 0.436 251 W N -0.131 121.146 121.300 -0.039 0.000 2.355 251 W HA -0.205 4.455 4.660 -0.000 0.000 0.309 251 W C 2.025 178.537 176.519 -0.012 0.000 1.206 251 W CA 1.719 59.037 57.345 -0.045 0.000 1.284 251 W CB -0.570 28.838 29.460 -0.087 0.000 1.145 251 W HN 0.150 nan 8.180 nan 0.000 0.502 252 C N -0.125 119.350 119.300 0.291 0.000 2.432 252 C HA -0.204 4.256 4.460 -0.000 0.000 0.277 252 C C 2.672 177.690 174.990 0.046 0.000 1.249 252 C CA 1.200 60.329 59.018 0.184 0.000 1.725 252 C CB -1.554 26.336 27.740 0.250 0.000 2.028 252 C HN 0.450 nan 8.230 nan 0.000 0.477 253 I N 0.456 121.069 120.570 0.071 0.000 2.756 253 I HA -0.143 4.027 4.170 -0.000 0.000 0.262 253 I C 2.014 178.102 176.117 -0.049 0.000 1.225 253 I CA 1.111 62.454 61.300 0.072 0.000 1.472 253 I CB -0.076 37.975 38.000 0.085 0.000 1.094 253 I HN 0.276 nan 8.210 nan 0.000 0.454 254 M N -0.320 119.192 119.600 -0.146 0.000 2.619 254 M HA -0.003 4.477 4.480 -0.000 0.000 0.251 254 M C 1.701 177.825 176.300 -0.294 0.000 1.106 254 M CA 0.782 55.951 55.300 -0.219 0.000 1.086 254 M CB -0.783 31.666 32.600 -0.252 0.000 1.465 254 M HN 0.151 nan 8.290 nan 0.000 0.506 255 R N 0.403 120.731 120.500 -0.285 0.000 2.235 255 R HA 0.030 4.370 4.340 -0.000 0.000 0.213 255 R C 0.906 176.917 176.300 -0.482 0.000 1.059 255 R CA 0.222 56.153 56.100 -0.282 0.000 0.997 255 R CB -0.627 29.631 30.300 -0.070 0.000 0.884 255 R HN 0.537 nan 8.270 nan 0.000 0.462 256 Q N 1.029 120.531 119.800 -0.496 0.000 2.296 256 Q HA -0.009 4.331 4.340 -0.000 0.000 0.262 256 Q C 0.196 175.845 176.000 -0.584 0.000 0.981 256 Q CA 0.101 55.389 55.803 -0.859 0.000 0.905 256 Q CB 0.888 29.060 28.738 -0.944 0.000 1.186 256 Q HN -0.030 nan 8.270 nan 0.000 0.399 257 Q N 2.675 122.137 119.800 -0.563 0.000 2.471 257 Q HA 0.123 4.463 4.340 -0.000 0.000 0.241 257 Q C 0.156 175.986 176.000 -0.283 0.000 0.886 257 Q CA 1.307 56.879 55.803 -0.385 0.000 0.953 257 Q CB 0.643 29.157 28.738 -0.373 0.000 1.108 257 Q HN 0.881 nan 8.270 nan 0.000 0.575 258 N N -1.060 117.452 118.700 -0.313 0.000 2.532 258 N HA 0.039 4.779 4.740 -0.000 0.000 0.324 258 N C 0.743 176.130 175.510 -0.204 0.000 0.609 258 N CA 0.458 53.403 53.050 -0.175 0.000 1.102 258 N CB -0.275 38.172 38.487 -0.066 0.000 2.059 258 N HN 0.100 nan 8.380 nan 0.000 1.570 259 G N -1.024 107.589 108.800 -0.313 0.000 2.606 259 G HA2 0.582 4.542 3.960 -0.000 0.000 0.262 259 G HA3 0.582 4.542 3.960 -0.000 0.000 0.262 259 G C -1.453 173.249 174.900 -0.331 0.000 1.394 259 G CA -0.327 44.622 45.100 -0.251 0.000 1.044 259 G HN 0.115 nan 8.290 nan 0.000 0.553 260 Y N -0.649 119.580 120.300 -0.119 0.000 2.485 260 Y HA 0.444 4.994 4.550 -0.000 0.000 0.345 260 Y C 0.650 176.588 175.900 0.064 0.000 0.998 260 Y CA -0.858 57.206 58.100 -0.061 0.000 1.059 260 Y CB 1.737 40.233 38.460 0.059 0.000 1.234 260 Y HN 0.721 nan 8.280 nan 0.000 0.461 261 H N -1.464 117.611 119.070 0.008 0.000 2.615 261 H HA 0.602 5.158 4.556 -0.000 0.000 0.346 261 H C 0.525 175.467 175.328 -0.643 0.000 1.200 261 H CA -0.849 55.120 56.048 -0.133 0.000 1.264 261 H CB 1.938 31.624 29.762 -0.127 0.000 1.699 261 H HN 0.818 nan 8.280 nan 0.000 0.567 262 G N 0.191 108.366 108.800 -1.042 0.000 2.623 262 G HA2 0.065 4.025 3.960 -0.000 0.000 0.214 262 G HA3 0.065 4.025 3.960 -0.000 0.000 0.214 262 G C 0.221 174.569 174.900 -0.920 0.000 1.138 262 G CA -0.192 43.974 45.100 -1.556 0.000 0.794 262 G HN 0.767 nan 8.290 nan 0.000 0.535 263 R N -1.460 118.584 120.500 -0.761 0.000 2.664 263 R HA 0.374 4.714 4.340 -0.000 0.000 0.266 263 R C -3.500 172.302 176.300 -0.830 0.000 1.046 263 R CA -1.996 53.792 56.100 -0.519 0.000 0.885 263 R CB 0.240 30.434 30.300 -0.177 0.000 1.254 263 R HN -0.244 nan 8.270 nan 0.000 0.465 264 P HA -0.094 nan 4.420 nan 0.000 0.263 264 P C -0.521 176.637 177.300 -0.237 0.000 1.168 264 P CA 0.488 63.395 63.100 -0.322 0.000 0.759 264 P CB 0.220 31.855 31.700 -0.109 0.000 0.782 265 N N -0.601 118.039 118.700 -0.100 0.000 2.741 265 N HA -0.177 4.563 4.740 -0.000 0.000 0.250 265 N C -0.367 175.118 175.510 -0.042 0.000 1.115 265 N CA 1.320 54.351 53.050 -0.031 0.000 0.724 265 N CB -0.749 37.727 38.487 -0.019 0.000 1.090 265 N HN 0.498 nan 8.380 nan 0.000 0.558 266 K N 0.410 120.749 120.400 -0.101 0.000 2.328 266 K HA 0.478 4.797 4.320 -0.000 0.000 0.246 266 K C -2.231 174.431 176.600 0.103 0.000 0.955 266 K CA -1.464 54.807 56.287 -0.026 0.000 0.817 266 K CB 2.097 34.545 32.500 -0.088 0.000 1.208 266 K HN -0.101 nan 8.250 nan 0.000 0.432 267 P HA -0.007 nan 4.420 nan 0.000 0.269 267 P C 0.210 177.668 177.300 0.263 0.000 1.215 267 P CA -0.402 62.772 63.100 0.122 0.000 0.780 267 P CB 0.527 32.223 31.700 -0.008 0.000 0.898 268 V N -0.751 119.260 119.914 0.161 0.000 3.051 268 V HA 0.421 4.541 4.120 -0.000 0.000 0.306 268 V C -0.066 176.285 176.094 0.429 0.000 1.083 268 V CA -0.044 62.351 62.300 0.159 0.000 1.104 268 V CB 0.707 32.365 31.823 -0.276 0.000 1.027 268 V HN 0.633 nan 8.190 nan 0.000 0.483 269 D N 1.662 122.354 120.400 0.487 0.000 2.970 269 D HA 0.314 4.954 4.640 -0.000 0.000 0.230 269 D C 0.781 177.324 176.300 0.405 0.000 1.276 269 D CA 0.021 54.324 54.000 0.505 0.000 0.910 269 D CB 2.185 43.258 40.800 0.455 0.000 1.590 269 D HN 0.642 nan 8.370 nan 0.000 0.551 270 T N 1.887 116.738 114.554 0.495 0.000 2.684 270 T HA -0.241 4.109 4.350 -0.000 0.000 0.267 270 T C 2.006 176.778 174.700 0.119 0.000 1.032 270 T CA 2.373 64.701 62.100 0.379 0.000 1.155 270 T CB -0.638 68.408 68.868 0.297 0.000 0.857 270 T HN 0.779 nan 8.240 nan 0.000 0.457 271 C N 0.384 119.681 119.300 -0.005 0.000 2.409 271 C HA -0.056 4.404 4.460 -0.000 0.000 0.284 271 C C 2.209 176.965 174.990 -0.390 0.000 1.354 271 C CA -0.180 58.636 59.018 -0.337 0.000 1.787 271 C CB -2.060 25.359 27.740 -0.534 0.000 1.900 271 C HN 0.498 nan 8.230 nan 0.000 0.520 272 Y N 1.991 122.365 120.300 0.124 0.000 2.509 272 Y HA 0.009 4.559 4.550 -0.000 0.000 0.293 272 Y C 2.847 178.668 175.900 -0.132 0.000 1.133 272 Y CA 1.215 59.387 58.100 0.119 0.000 1.283 272 Y CB -0.866 37.720 38.460 0.210 0.000 1.001 272 Y HN 0.345 nan 8.280 nan 0.000 0.555 273 S N -0.389 115.300 115.700 -0.017 0.000 2.442 273 S HA -0.167 4.303 4.470 -0.000 0.000 0.236 273 S C 1.694 176.079 174.600 -0.357 0.000 1.007 273 S CA 1.217 59.303 58.200 -0.190 0.000 0.965 273 S CB -0.396 62.800 63.200 -0.006 0.000 0.773 273 S HN 0.544 nan 8.310 nan 0.000 0.504 274 F N 0.035 119.690 119.950 -0.491 0.000 2.315 274 F HA 0.204 4.731 4.527 -0.000 0.000 0.284 274 F C 1.613 177.054 175.800 -0.599 0.000 1.049 274 F CA 0.074 57.702 58.000 -0.620 0.000 1.323 274 F CB -0.684 37.865 39.000 -0.752 0.000 1.113 274 F HN 0.162 nan 8.300 nan 0.000 0.544 275 W N 0.542 121.470 121.300 -0.621 0.000 2.301 275 W HA -0.250 4.410 4.660 -0.000 0.000 0.325 275 W C 2.348 178.638 176.519 -0.382 0.000 1.250 275 W CA 1.682 58.660 57.345 -0.611 0.000 1.261 275 W CB -0.935 28.418 29.460 -0.179 0.000 1.157 275 W HN -0.158 nan 8.180 nan 0.000 0.473 276 V N 0.242 120.149 119.914 -0.012 0.000 2.346 276 V HA -0.101 4.019 4.120 -0.000 0.000 0.244 276 V C 2.381 178.303 176.094 -0.287 0.000 1.037 276 V CA 1.926 64.184 62.300 -0.070 0.000 1.029 276 V CB -1.649 30.149 31.823 -0.043 0.000 0.663 276 V HN 0.387 nan 8.190 nan 0.000 0.454 277 G N 0.151 108.592 108.800 -0.599 0.000 2.476 277 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.218 277 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.218 277 G C 1.747 176.230 174.900 -0.694 0.000 1.164 277 G CA 1.219 45.900 45.100 -0.699 0.000 0.768 277 G HN 0.608 nan 8.290 nan 0.000 0.560 278 A N -0.012 122.363 122.820 -0.742 0.000 1.972 278 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 278 A C 2.521 179.989 177.584 -0.192 0.000 1.169 278 A CA 2.370 54.049 52.037 -0.596 0.000 0.635 278 A CB -0.751 17.587 19.000 -1.103 0.000 0.810 278 A HN 0.314 nan 8.150 nan 0.000 0.446 279 T N 0.470 114.982 114.554 -0.069 0.000 2.777 279 T HA -0.059 4.291 4.350 -0.000 0.000 0.266 279 T C 1.799 176.518 174.700 0.032 0.000 1.040 279 T CA 1.386 63.517 62.100 0.051 0.000 1.141 279 T CB -0.365 68.571 68.868 0.113 0.000 0.868 279 T HN 0.377 nan 8.240 nan 0.000 0.444 280 L N 0.709 121.950 121.223 0.031 0.000 2.083 280 L HA -0.119 4.220 4.340 -0.000 0.000 0.209 280 L C 2.619 179.566 176.870 0.129 0.000 1.083 280 L CA 1.210 56.129 54.840 0.132 0.000 0.752 280 L CB -0.430 41.794 42.059 0.274 0.000 0.899 280 L HN 0.181 nan 8.230 nan 0.000 0.433 281 K N 0.860 121.271 120.400 0.019 0.000 2.057 281 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 281 K C 1.940 178.558 176.600 0.031 0.000 1.049 281 K CA 1.478 57.778 56.287 0.022 0.000 0.931 281 K CB -0.309 32.106 32.500 -0.142 0.000 0.714 281 K HN 0.180 nan 8.250 nan 0.000 0.440 282 L N 0.295 121.528 121.223 0.017 0.000 2.201 282 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 282 L C 1.703 178.602 176.870 0.048 0.000 1.105 282 L CA 0.750 55.609 54.840 0.032 0.000 0.775 282 L CB -0.207 41.869 42.059 0.027 0.000 0.913 282 L HN 0.170 nan 8.230 nan 0.000 0.440 283 L N -0.607 120.653 121.223 0.062 0.000 2.611 283 L HA 0.047 4.387 4.340 -0.000 0.000 0.229 283 L C 0.598 177.522 176.870 0.089 0.000 1.137 283 L CA 0.045 54.930 54.840 0.074 0.000 0.901 283 L CB -0.189 41.918 42.059 0.080 0.000 1.098 283 L HN 0.184 nan 8.230 nan 0.000 0.456 284 K N 0.606 121.055 120.400 0.083 0.000 3.069 284 K HA -0.201 4.119 4.320 -0.000 0.000 0.267 284 K C 0.620 177.267 176.600 0.079 0.000 1.082 284 K CA 1.022 57.353 56.287 0.074 0.000 0.782 284 K CB -1.483 31.055 32.500 0.063 0.000 1.230 284 K HN 0.607 nan 8.250 nan 0.000 0.488 285 I N -4.441 116.203 120.570 0.124 0.000 4.160 285 I HA 0.177 4.347 4.170 -0.000 0.000 0.325 285 I C 1.191 177.392 176.117 0.139 0.000 1.455 285 I CA -0.679 60.713 61.300 0.152 0.000 1.142 285 I CB 0.093 38.276 38.000 0.306 0.000 1.262 285 I HN -0.012 nan 8.210 nan 0.000 0.483 286 F N 3.381 123.341 119.950 0.016 0.000 2.216 286 F HA -0.165 4.362 4.527 -0.000 0.000 0.300 286 F C 2.561 178.442 175.800 0.135 0.000 1.085 286 F CA 2.309 60.357 58.000 0.080 0.000 1.326 286 F CB -0.099 38.924 39.000 0.039 0.000 1.027 286 F HN 0.391 nan 8.300 nan 0.000 0.497 287 Q N -1.191 118.521 119.800 -0.147 0.000 2.297 287 Q HA -0.256 4.083 4.340 -0.000 0.000 0.208 287 Q C 1.156 176.872 176.000 -0.474 0.000 0.981 287 Q CA 1.973 57.559 55.803 -0.361 0.000 0.876 287 Q CB -1.104 27.333 28.738 -0.501 0.000 0.921 287 Q HN 0.621 nan 8.270 nan 0.000 0.446 288 Y N 2.115 122.355 120.300 -0.099 0.000 2.466 288 Y HA 0.126 4.676 4.550 -0.000 0.000 0.272 288 Y C 1.143 176.980 175.900 -0.105 0.000 1.169 288 Y CA -0.098 57.938 58.100 -0.105 0.000 1.285 288 Y CB 0.490 38.922 38.460 -0.047 0.000 1.078 288 Y HN 0.170 nan 8.280 nan 0.000 0.523 289 T N -1.752 112.789 114.554 -0.021 0.000 2.788 289 T HA 0.059 4.409 4.350 -0.000 0.000 0.280 289 T C 0.083 174.792 174.700 0.016 0.000 0.984 289 T CA -0.968 61.138 62.100 0.009 0.000 0.972 289 T CB 1.132 70.007 68.868 0.011 0.000 1.039 289 T HN 0.090 nan 8.240 nan 0.000 0.530 290 N N 0.601 119.330 118.700 0.048 0.000 2.415 290 N HA 0.143 4.883 4.740 -0.000 0.000 0.246 290 N C 0.338 175.983 175.510 0.225 0.000 1.078 290 N CA -0.502 52.587 53.050 0.064 0.000 0.942 290 N CB -0.199 38.289 38.487 0.002 0.000 1.140 290 N HN 0.714 nan 8.380 nan 0.000 0.501 291 F N 1.495 121.392 119.950 -0.089 0.000 2.113 291 F HA -0.169 4.358 4.527 -0.000 0.000 0.297 291 F C 2.197 178.004 175.800 0.012 0.000 1.103 291 F CA 0.567 58.541 58.000 -0.043 0.000 1.248 291 F CB 0.217 39.183 39.000 -0.056 0.000 0.999 291 F HN 0.482 nan 8.300 nan 0.000 0.475 292 E N 1.388 121.715 120.200 0.212 0.000 2.058 292 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 292 E C 1.817 178.480 176.600 0.106 0.000 0.997 292 E CA 1.745 58.222 56.400 0.129 0.000 0.801 292 E CB -0.221 29.529 29.700 0.084 0.000 0.746 292 E HN 0.221 nan 8.360 nan 0.000 0.450 293 K N -0.107 120.346 120.400 0.088 0.000 2.147 293 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 293 K C 2.074 178.743 176.600 0.115 0.000 1.049 293 K CA 1.180 57.512 56.287 0.076 0.000 0.936 293 K CB -0.222 32.291 32.500 0.022 0.000 0.722 293 K HN 0.108 nan 8.250 nan 0.000 0.446 294 N N 1.613 120.389 118.700 0.126 0.000 2.109 294 N HA -0.164 4.576 4.740 -0.000 0.000 0.188 294 N C 1.730 177.353 175.510 0.188 0.000 1.034 294 N CA 1.306 54.470 53.050 0.190 0.000 0.846 294 N CB -0.022 38.621 38.487 0.259 0.000 1.010 294 N HN 0.052 nan 8.380 nan 0.000 0.425 295 R N 0.223 120.797 120.500 0.123 0.000 2.091 295 R HA -0.148 4.192 4.340 -0.000 0.000 0.238 295 R C 2.018 178.384 176.300 0.109 0.000 1.136 295 R CA 1.896 58.047 56.100 0.084 0.000 0.959 295 R CB -0.509 29.828 30.300 0.063 0.000 0.856 295 R HN 0.393 nan 8.270 nan 0.000 0.437 296 N N -0.713 118.059 118.700 0.119 0.000 2.069 296 N HA -0.269 4.471 4.740 -0.000 0.000 0.191 296 N C 1.776 177.355 175.510 0.115 0.000 1.031 296 N CA 1.647 54.763 53.050 0.109 0.000 0.852 296 N CB -0.326 38.222 38.487 0.101 0.000 1.018 296 N HN 0.350 nan 8.380 nan 0.000 0.423 297 Y N 0.959 121.309 120.300 0.083 0.000 2.114 297 Y HA -0.095 4.455 4.550 -0.000 0.000 0.284 297 Y C 1.972 177.952 175.900 0.133 0.000 1.143 297 Y CA 1.694 59.856 58.100 0.102 0.000 1.135 297 Y CB -0.385 38.135 38.460 0.099 0.000 0.980 297 Y HN 0.132 nan 8.280 nan 0.000 0.499 298 I N 0.027 120.675 120.570 0.130 0.000 2.118 298 I HA -0.394 3.776 4.170 -0.000 0.000 0.241 298 I C 2.352 178.541 176.117 0.120 0.000 1.070 298 I CA 1.796 63.134 61.300 0.063 0.000 1.327 298 I CB -0.662 37.342 38.000 0.007 0.000 1.034 298 I HN 0.284 nan 8.210 nan 0.000 0.405 299 L N 0.571 121.887 121.223 0.154 0.000 2.191 299 L HA -0.171 4.169 4.340 -0.000 0.000 0.212 299 L C 2.673 179.595 176.870 0.087 0.000 1.103 299 L CA 1.474 56.450 54.840 0.227 0.000 0.769 299 L CB -0.649 41.517 42.059 0.178 0.000 0.908 299 L HN 0.403 nan 8.230 nan 0.000 0.438 300 S N -1.566 114.111 115.700 -0.039 0.000 2.515 300 S HA -0.105 4.365 4.470 -0.000 0.000 0.231 300 S C 1.655 176.190 174.600 -0.108 0.000 0.987 300 S CA 1.009 59.154 58.200 -0.092 0.000 0.936 300 S CB -0.579 62.532 63.200 -0.148 0.000 0.766 300 S HN 0.553 nan 8.310 nan 0.000 0.528 301 T N -1.887 112.616 114.554 -0.085 0.000 3.092 301 T HA 0.269 4.619 4.350 -0.000 0.000 0.258 301 T C 0.294 175.013 174.700 0.031 0.000 1.031 301 T CA -0.513 61.580 62.100 -0.012 0.000 0.925 301 T CB -0.197 68.678 68.868 0.011 0.000 1.036 301 T HN 0.443 nan 8.240 nan 0.000 0.544 302 Q N 1.794 121.568 119.800 -0.044 0.000 2.304 302 Q HA 0.106 4.446 4.340 -0.000 0.000 0.260 302 Q C -0.772 175.072 176.000 -0.259 0.000 0.965 302 Q CA -0.304 55.268 55.803 -0.385 0.000 0.898 302 Q CB 0.587 29.126 28.738 -0.332 0.000 1.196 302 Q HN 0.300 nan 8.270 nan 0.000 0.402 303 D N 4.004 124.217 120.400 -0.311 0.000 2.411 303 D HA 0.078 4.718 4.640 -0.000 0.000 0.225 303 D C 0.392 176.564 176.300 -0.214 0.000 1.156 303 D CA -0.013 53.873 54.000 -0.190 0.000 0.874 303 D CB 0.580 41.289 40.800 -0.151 0.000 1.034 303 D HN 0.592 nan 8.370 nan 0.000 0.502 304 R N 2.517 122.917 120.500 -0.168 0.000 2.237 304 R HA -0.055 4.285 4.340 -0.000 0.000 0.219 304 R C 1.600 177.809 176.300 -0.151 0.000 1.080 304 R CA 0.288 56.283 56.100 -0.175 0.000 0.995 304 R CB 0.356 30.582 30.300 -0.123 0.000 0.875 304 R HN 0.478 nan 8.270 nan 0.000 0.462 305 L N 0.263 121.418 121.223 -0.112 0.000 2.185 305 L HA -0.012 4.327 4.340 -0.000 0.000 0.198 305 L C 2.020 178.841 176.870 -0.082 0.000 1.079 305 L CA 1.471 56.260 54.840 -0.085 0.000 0.780 305 L CB -0.428 41.600 42.059 -0.052 0.000 0.955 305 L HN 0.073 nan 8.230 nan 0.000 0.462 306 V N -1.482 118.396 119.914 -0.060 0.000 3.590 306 V HA 0.472 4.592 4.120 -0.000 0.000 0.265 306 V C 0.884 176.999 176.094 0.036 0.000 1.239 306 V CA 0.619 62.918 62.300 -0.001 0.000 1.117 306 V CB -0.261 31.595 31.823 0.054 0.000 0.818 306 V HN 0.630 nan 8.190 nan 0.000 0.451 307 G N -0.722 108.000 108.800 -0.130 0.000 0.000 307 G HA2 0.399 4.359 3.960 -0.000 0.000 0.000 307 G HA3 0.399 4.359 3.960 -0.000 0.000 0.000 307 G C 0.544 175.131 174.900 -0.522 0.000 0.000 307 G CA -0.290 44.646 45.100 -0.273 0.000 0.000 307 G HN 2.427 nan 8.290 nan 0.000 0.000 308 G N -2.076 106.339 108.800 -0.641 0.000 2.855 308 G HA2 0.338 4.298 3.960 -0.000 0.000 0.352 308 G HA3 0.338 4.298 3.960 -0.000 0.000 0.352 308 G C -0.369 174.034 174.900 -0.829 0.000 1.415 308 G CA 0.354 44.694 45.100 -1.267 0.000 0.871 308 G HN 1.802 nan 8.290 nan 0.000 0.543 309 F N 0.006 119.670 119.950 -0.476 0.000 2.579 309 F HA 0.829 5.356 4.527 -0.000 0.000 0.324 309 F C 0.857 176.582 175.800 -0.124 0.000 1.058 309 F CA 0.056 57.924 58.000 -0.220 0.000 0.944 309 F CB 2.077 40.975 39.000 -0.169 0.000 1.245 309 F HN 0.971 nan 8.300 nan 0.000 0.477 310 A N 1.200 124.082 122.820 0.104 0.000 2.312 310 A HA 0.532 4.852 4.320 -0.000 0.000 0.310 310 A C 0.838 178.354 177.584 -0.114 0.000 1.139 310 A CA -0.616 51.399 52.037 -0.037 0.000 0.886 310 A CB 1.281 20.264 19.000 -0.028 0.000 1.350 310 A HN 0.865 nan 8.150 nan 0.000 0.479 311 K N -0.992 119.104 120.400 -0.507 0.000 2.103 311 K HA -0.010 4.310 4.320 -0.000 0.000 0.204 311 K C -0.438 176.097 176.600 -0.109 0.000 1.052 311 K CA 0.676 56.646 56.287 -0.529 0.000 0.945 311 K CB 0.003 31.816 32.500 -1.145 0.000 0.722 311 K HN 0.596 nan 8.250 nan 0.000 0.443 312 W N 1.809 123.157 121.300 0.079 0.000 2.902 312 W HA 0.410 5.070 4.660 -0.000 0.000 0.346 312 W C -2.620 173.913 176.519 0.024 0.000 1.139 312 W CA -3.130 54.293 57.345 0.130 0.000 1.139 312 W CB 0.132 29.666 29.460 0.122 0.000 1.439 312 W HN -0.184 nan 8.180 nan 0.000 0.558 313 P HA 0.146 nan 4.420 nan 0.000 0.271 313 P C 0.268 177.636 177.300 0.112 0.000 1.218 313 P CA 1.235 64.386 63.100 0.086 0.000 0.780 313 P CB 0.311 32.027 31.700 0.027 0.000 0.901 314 D N -1.276 119.165 120.400 0.068 0.000 2.870 314 D HA -0.160 4.480 4.640 -0.000 0.000 0.228 314 D C 0.170 176.513 176.300 0.071 0.000 1.147 314 D CA 1.265 55.303 54.000 0.063 0.000 0.757 314 D CB -1.940 38.891 40.800 0.051 0.000 1.091 314 D HN 0.553 nan 8.370 nan 0.000 0.429 315 S N -2.296 113.456 115.700 0.087 0.000 2.648 315 S HA 0.627 5.097 4.470 -0.000 0.000 0.305 315 S C -0.370 174.285 174.600 0.091 0.000 1.094 315 S CA -0.393 57.838 58.200 0.053 0.000 0.983 315 S CB 1.139 64.403 63.200 0.106 0.000 1.101 315 S HN 0.540 nan 8.310 nan 0.000 0.514 316 H N 2.395 121.486 119.070 0.035 0.000 2.722 316 H HA 0.278 4.834 4.556 -0.000 0.000 0.328 316 H C -1.884 173.461 175.328 0.027 0.000 1.067 316 H CA -1.572 54.501 56.048 0.042 0.000 1.447 316 H CB 0.668 30.472 29.762 0.070 0.000 1.469 316 H HN 0.446 nan 8.280 nan 0.000 0.544 317 P HA 0.051 nan 4.420 nan 0.000 0.274 317 P C -1.012 176.427 177.300 0.232 0.000 1.237 317 P CA -0.323 62.833 63.100 0.092 0.000 0.793 317 P CB 1.388 33.053 31.700 -0.058 0.000 0.977 318 D N -1.623 118.926 120.400 0.249 0.000 2.599 318 D HA 0.446 5.086 4.640 -0.000 0.000 0.252 318 D C 0.800 177.340 176.300 0.399 0.000 1.232 318 D CA -0.964 53.262 54.000 0.377 0.000 0.819 318 D CB 0.442 41.428 40.800 0.310 0.000 1.401 318 D HN 0.166 nan 8.370 nan 0.000 0.429 319 A N 0.507 123.594 122.820 0.445 0.000 1.908 319 A HA -0.149 4.170 4.320 -0.000 0.000 0.218 319 A C 1.980 179.610 177.584 0.076 0.000 1.181 319 A CA 1.675 53.988 52.037 0.459 0.000 0.627 319 A CB -0.965 18.314 19.000 0.465 0.000 0.818 319 A HN 0.652 nan 8.150 nan 0.000 0.445 320 L N -1.605 119.525 121.223 -0.154 0.000 2.027 320 L HA -0.182 4.158 4.340 -0.000 0.000 0.206 320 L C 2.441 179.044 176.870 -0.445 0.000 1.074 320 L CA 2.143 56.511 54.840 -0.787 0.000 0.745 320 L CB -0.357 41.502 42.059 -0.335 0.000 0.898 320 L HN 0.529 nan 8.230 nan 0.000 0.433 321 H N -0.666 118.353 119.070 -0.085 0.000 2.495 321 H HA 0.054 4.610 4.556 -0.000 0.000 0.287 321 H C 2.115 177.404 175.328 -0.066 0.000 1.033 321 H CA 0.989 57.013 56.048 -0.040 0.000 1.307 321 H CB -0.079 29.680 29.762 -0.004 0.000 1.401 321 H HN 0.511 nan 8.280 nan 0.000 0.555 322 A N 0.151 123.003 122.820 0.052 0.000 1.872 322 A HA -0.195 4.125 4.320 -0.000 0.000 0.214 322 A C 2.049 179.668 177.584 0.058 0.000 1.187 322 A CA 1.337 53.407 52.037 0.055 0.000 0.614 322 A CB -0.856 18.012 19.000 -0.220 0.000 0.826 322 A HN 0.511 nan 8.150 nan 0.000 0.442 323 Y N -0.483 119.745 120.300 -0.119 0.000 2.163 323 Y HA -0.164 4.386 4.550 -0.000 0.000 0.288 323 Y C 1.886 177.427 175.900 -0.598 0.000 1.136 323 Y CA 1.670 59.558 58.100 -0.353 0.000 1.147 323 Y CB -0.527 37.501 38.460 -0.720 0.000 0.987 323 Y HN 0.288 nan 8.280 nan 0.000 0.509 324 F N -0.462 119.124 119.950 -0.606 0.000 2.325 324 F HA 0.005 4.532 4.527 -0.000 0.000 0.299 324 F C 2.537 177.952 175.800 -0.642 0.000 1.090 324 F CA 0.663 58.187 58.000 -0.793 0.000 1.392 324 F CB -0.587 37.959 39.000 -0.756 0.000 1.053 324 F HN 0.140 nan 8.300 nan 0.000 0.521 325 G N 0.441 108.964 108.800 -0.462 0.000 2.408 325 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 325 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 325 G C 1.667 176.092 174.900 -0.792 0.000 1.150 325 G CA 0.676 45.343 45.100 -0.721 0.000 0.776 325 G HN 0.322 nan 8.290 nan 0.000 0.542 326 I N 0.246 120.400 120.570 -0.693 0.000 2.252 326 I HA -0.157 4.013 4.170 -0.000 0.000 0.245 326 I C 2.655 178.489 176.117 -0.471 0.000 1.102 326 I CA 0.494 61.502 61.300 -0.486 0.000 1.385 326 I CB -0.158 37.728 38.000 -0.189 0.000 1.064 326 I HN 0.176 nan 8.210 nan 0.000 0.414 327 C N 0.785 119.727 119.300 -0.597 0.000 2.435 327 C HA -0.060 4.400 4.460 -0.000 0.000 0.279 327 C C 2.907 177.732 174.990 -0.275 0.000 1.321 327 C CA 0.945 59.652 59.018 -0.518 0.000 1.752 327 C CB -1.651 25.550 27.740 -0.899 0.000 1.959 327 C HN 0.665 nan 8.230 nan 0.000 0.500 328 G N 0.278 108.904 108.800 -0.289 0.000 2.404 328 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.215 328 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.215 328 G C 1.414 176.161 174.900 -0.255 0.000 1.174 328 G CA 0.544 45.502 45.100 -0.237 0.000 0.780 328 G HN 0.331 nan 8.290 nan 0.000 0.537 329 L N 1.335 122.371 121.223 -0.311 0.000 2.046 329 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 329 L C 3.084 179.797 176.870 -0.261 0.000 1.077 329 L CA 1.944 56.602 54.840 -0.303 0.000 0.747 329 L CB -1.105 40.688 42.059 -0.443 0.000 0.896 329 L HN 0.340 nan 8.230 nan 0.000 0.432 330 S N -0.875 114.668 115.700 -0.261 0.000 2.383 330 S HA -0.183 4.287 4.470 -0.000 0.000 0.229 330 S C 2.029 176.541 174.600 -0.146 0.000 1.030 330 S CA 0.907 58.995 58.200 -0.187 0.000 1.002 330 S CB -0.179 62.916 63.200 -0.175 0.000 0.829 330 S HN 0.253 nan 8.310 nan 0.000 0.467 331 L N 1.214 122.319 121.223 -0.198 0.000 2.127 331 L HA 0.113 4.453 4.340 -0.000 0.000 0.211 331 L C 2.209 179.044 176.870 -0.058 0.000 1.089 331 L CA 1.760 56.456 54.840 -0.241 0.000 0.757 331 L CB -0.860 40.820 42.059 -0.632 0.000 0.899 331 L HN 0.502 nan 8.230 nan 0.000 0.434 332 M N -1.425 118.095 119.600 -0.133 0.000 2.428 332 M HA 0.106 4.586 4.480 -0.000 0.000 0.239 332 M C -0.498 175.792 176.300 -0.015 0.000 1.121 332 M CA 0.008 55.154 55.300 -0.256 0.000 1.019 332 M CB 0.171 32.398 32.600 -0.620 0.000 1.485 332 M HN 0.075 nan 8.290 nan 0.000 0.484 333 E N 1.797 121.975 120.200 -0.036 0.000 7.199 333 E HA -0.154 4.196 4.350 -0.000 0.000 0.263 333 E C -0.490 176.089 176.600 -0.035 0.000 1.009 333 E CA 0.236 56.627 56.400 -0.015 0.000 1.473 333 E CB -0.432 29.295 29.700 0.046 0.000 0.927 333 E HN 0.273 nan 8.360 nan 0.000 0.276 334 E N 1.571 121.717 120.200 -0.091 0.000 2.244 334 E HA 0.382 4.732 4.350 -0.000 0.000 0.266 334 E C -0.884 175.674 176.600 -0.069 0.000 0.914 334 E CA -0.670 55.662 56.400 -0.115 0.000 0.794 334 E CB 1.899 31.434 29.700 -0.275 0.000 1.210 334 E HN 0.225 nan 8.360 nan 0.000 0.414 335 S N 2.520 118.211 115.700 -0.014 0.000 2.670 335 S HA 0.337 4.807 4.470 -0.000 0.000 0.308 335 S C 0.805 175.460 174.600 0.092 0.000 1.232 335 S CA 1.313 59.543 58.200 0.049 0.000 1.126 335 S CB -0.956 62.295 63.200 0.085 0.000 0.897 335 S HN 0.997 nan 8.310 nan 0.000 0.508 336 G N 4.439 113.287 108.800 0.080 0.000 2.160 336 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 336 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 336 G C -0.081 174.890 174.900 0.119 0.000 1.022 336 G CA 0.187 45.358 45.100 0.119 0.000 0.741 336 G HN 0.742 nan 8.290 nan 0.000 0.508 337 I N 0.529 121.117 120.570 0.030 0.000 2.439 337 I HA 0.258 4.428 4.170 -0.000 0.000 0.285 337 I C 1.135 177.242 176.117 -0.018 0.000 1.021 337 I CA -1.198 60.099 61.300 -0.006 0.000 1.091 337 I CB 1.371 39.285 38.000 -0.144 0.000 1.242 337 I HN 0.108 nan 8.210 nan 0.000 0.439 338 C N 4.080 123.382 119.300 0.002 0.000 2.746 338 C HA 0.003 4.463 4.460 -0.000 0.000 0.403 338 C C 0.954 175.934 174.990 -0.017 0.000 1.270 338 C CA -0.237 58.782 59.018 0.000 0.000 1.978 338 C CB -0.319 27.426 27.740 0.008 0.000 2.724 338 C HN 0.752 nan 8.230 nan 0.000 0.678 339 K N 1.109 121.509 120.400 -0.001 0.000 2.298 339 K HA 0.483 4.803 4.320 -0.000 0.000 0.280 339 K C -0.643 175.968 176.600 0.018 0.000 1.032 339 K CA -0.341 55.946 56.287 -0.000 0.000 0.958 339 K CB 0.748 33.254 32.500 0.011 0.000 0.978 339 K HN 0.540 nan 8.250 nan 0.000 0.472 340 V N 4.546 124.471 119.914 0.018 0.000 2.612 340 V HA 0.162 4.282 4.120 -0.000 0.000 0.301 340 V C -0.806 175.380 176.094 0.153 0.000 1.046 340 V CA -0.687 61.657 62.300 0.074 0.000 0.946 340 V CB 1.284 33.130 31.823 0.039 0.000 1.003 340 V HN 0.955 nan 8.190 nan 0.000 0.459 341 H N 8.865 127.997 119.070 0.104 0.000 2.908 341 H HA 0.375 4.931 4.556 -0.000 0.000 0.269 341 H C -1.686 173.761 175.328 0.198 0.000 1.303 341 H CA -2.187 53.933 56.048 0.121 0.000 1.341 341 H CB 1.161 30.991 29.762 0.113 0.000 1.519 341 H HN 0.531 nan 8.280 nan 0.000 0.505 342 P HA -0.280 nan 4.420 nan 0.000 0.220 342 P C 1.066 178.688 177.300 0.536 0.000 1.155 342 P CA 2.237 65.560 63.100 0.373 0.000 0.880 342 P CB 0.259 32.036 31.700 0.128 0.000 0.790 343 A N -1.077 122.057 122.820 0.524 0.000 1.903 343 A HA -0.013 4.307 4.320 -0.000 0.000 0.213 343 A C 2.200 180.005 177.584 0.369 0.000 1.185 343 A CA 0.863 53.131 52.037 0.385 0.000 0.628 343 A CB -1.265 17.884 19.000 0.248 0.000 0.830 343 A HN 0.153 nan 8.150 nan 0.000 0.446 344 L N -0.513 120.763 121.223 0.088 0.000 2.418 344 L HA 0.108 4.448 4.340 -0.000 0.000 0.218 344 L C 0.698 177.753 176.870 0.308 0.000 1.125 344 L CA 1.211 56.029 54.840 -0.037 0.000 0.835 344 L CB -0.914 40.839 42.059 -0.511 0.000 0.953 344 L HN 0.632 nan 8.230 nan 0.000 0.454 345 N N -0.602 118.374 118.700 0.461 0.000 2.756 345 N HA -0.171 4.569 4.740 -0.000 0.000 0.248 345 N C -0.818 174.943 175.510 0.419 0.000 1.062 345 N CA 0.924 54.294 53.050 0.533 0.000 0.696 345 N CB -1.147 37.785 38.487 0.742 0.000 0.946 345 N HN 0.229 nan 8.380 nan 0.000 0.548 346 V N -3.260 116.819 119.914 0.277 0.000 3.188 346 V HA 0.811 4.930 4.120 -0.000 0.000 0.305 346 V C 0.523 176.703 176.094 0.144 0.000 1.232 346 V CA -0.515 61.902 62.300 0.196 0.000 1.043 346 V CB 1.376 33.291 31.823 0.152 0.000 1.068 346 V HN 0.547 nan 8.190 nan 0.000 0.439 347 S N 0.505 116.254 115.700 0.081 0.000 2.563 347 S HA 0.111 4.581 4.470 -0.000 0.000 0.284 347 S C 1.354 176.014 174.600 0.098 0.000 1.331 347 S CA 0.471 58.710 58.200 0.065 0.000 1.047 347 S CB 0.742 63.956 63.200 0.023 0.000 0.859 347 S HN 1.751 nan 8.310 nan 0.000 0.514 348 T N 0.646 115.263 114.554 0.106 0.000 2.803 348 T HA -0.209 4.141 4.350 -0.000 0.000 0.269 348 T C 1.774 176.523 174.700 0.081 0.000 1.052 348 T CA 1.195 63.369 62.100 0.122 0.000 1.136 348 T CB -0.480 68.437 68.868 0.081 0.000 0.864 348 T HN 0.738 nan 8.240 nan 0.000 0.467 349 R N 1.260 121.790 120.500 0.050 0.000 2.103 349 R HA -0.151 4.189 4.340 -0.000 0.000 0.242 349 R C 2.253 178.566 176.300 0.021 0.000 1.142 349 R CA 2.049 58.166 56.100 0.029 0.000 0.960 349 R CB -0.903 29.407 30.300 0.017 0.000 0.858 349 R HN 0.449 nan 8.270 nan 0.000 0.439 350 T N 0.378 114.947 114.554 0.025 0.000 2.777 350 T HA -0.111 4.239 4.350 -0.000 0.000 0.266 350 T C 1.891 176.597 174.700 0.010 0.000 1.040 350 T CA 1.621 63.727 62.100 0.009 0.000 1.141 350 T CB -0.235 68.641 68.868 0.012 0.000 0.868 350 T HN 0.511 nan 8.240 nan 0.000 0.444 351 S N 1.887 117.620 115.700 0.054 0.000 2.419 351 S HA -0.127 4.343 4.470 -0.000 0.000 0.233 351 S C 1.835 176.458 174.600 0.038 0.000 1.016 351 S CA 0.688 58.933 58.200 0.074 0.000 0.974 351 S CB -0.331 63.011 63.200 0.236 0.000 0.786 351 S HN 0.387 nan 8.310 nan 0.000 0.492 352 E N 1.852 122.072 120.200 0.033 0.000 2.031 352 E HA -0.113 4.237 4.350 -0.000 0.000 0.193 352 E C 2.248 178.820 176.600 -0.048 0.000 0.994 352 E CA 0.946 57.349 56.400 0.004 0.000 0.800 352 E CB -0.447 29.260 29.700 0.011 0.000 0.752 352 E HN 0.591 nan 8.360 nan 0.000 0.447 353 R N 0.570 121.038 120.500 -0.054 0.000 2.091 353 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 353 R C 2.478 178.676 176.300 -0.169 0.000 1.136 353 R CA 1.139 57.188 56.100 -0.086 0.000 0.959 353 R CB -0.351 29.913 30.300 -0.061 0.000 0.856 353 R HN 0.099 nan 8.270 nan 0.000 0.437 354 L N 1.033 122.137 121.223 -0.198 0.000 2.131 354 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 354 L C 2.738 179.273 176.870 -0.559 0.000 1.092 354 L CA 2.348 56.952 54.840 -0.394 0.000 0.759 354 L CB -0.757 41.109 42.059 -0.320 0.000 0.903 354 L HN 0.153 nan 8.230 nan 0.000 0.435 355 R N -0.190 120.134 120.500 -0.294 0.000 2.070 355 R HA -0.165 4.175 4.340 -0.000 0.000 0.232 355 R C 1.968 178.158 176.300 -0.182 0.000 1.138 355 R CA 1.975 57.955 56.100 -0.199 0.000 0.936 355 R CB -1.925 28.340 30.300 -0.060 0.000 0.839 355 R HN 0.594 nan 8.270 nan 0.000 0.429 356 D N 0.786 121.096 120.400 -0.149 0.000 2.123 356 D HA -0.134 4.506 4.640 -0.000 0.000 0.196 356 D C 2.060 178.239 176.300 -0.202 0.000 0.992 356 D CA 1.357 55.283 54.000 -0.124 0.000 0.833 356 D CB -0.352 40.395 40.800 -0.088 0.000 0.954 356 D HN 0.343 nan 8.370 nan 0.000 0.455 357 L N 0.319 121.356 121.223 -0.309 0.000 2.129 357 L HA -0.232 4.108 4.340 -0.000 0.000 0.212 357 L C 2.358 178.723 176.870 -0.842 0.000 1.087 357 L CA 1.476 56.011 54.840 -0.508 0.000 0.757 357 L CB -0.174 41.577 42.059 -0.513 0.000 0.896 357 L HN 0.193 nan 8.230 nan 0.000 0.434 358 H N -1.761 116.881 119.070 -0.714 0.000 2.343 358 H HA -0.151 4.405 4.556 -0.000 0.000 0.303 358 H C 2.454 177.631 175.328 -0.252 0.000 1.068 358 H CA 1.001 56.689 56.048 -0.600 0.000 1.359 358 H CB 0.121 29.683 29.762 -0.333 0.000 1.402 358 H HN 0.462 nan 8.280 nan 0.000 0.515 359 Q N 1.102 120.879 119.800 -0.038 0.000 2.135 359 Q HA -0.189 4.150 4.340 -0.000 0.000 0.204 359 Q C 2.405 178.416 176.000 0.018 0.000 0.981 359 Q CA 1.944 57.749 55.803 0.004 0.000 0.856 359 Q CB -1.068 27.667 28.738 -0.005 0.000 0.902 359 Q HN 0.653 nan 8.270 nan 0.000 0.425 360 S N -1.315 114.365 115.700 -0.034 0.000 2.402 360 S HA -0.136 4.334 4.470 -0.000 0.000 0.229 360 S C 1.700 176.407 174.600 0.178 0.000 1.021 360 S CA 1.018 59.237 58.200 0.033 0.000 0.974 360 S CB -0.536 62.659 63.200 -0.008 0.000 0.800 360 S HN 0.784 nan 8.310 nan 0.000 0.484 361 W N 2.601 123.924 121.300 0.039 0.000 2.525 361 W HA 0.268 4.928 4.660 -0.000 0.000 0.259 361 W C 1.560 178.083 176.519 0.006 0.000 1.253 361 W CA 0.314 57.670 57.345 0.019 0.000 1.262 361 W CB -0.993 28.473 29.460 0.009 0.000 1.122 361 W HN 0.507 nan 8.180 nan 0.000 0.607 362 K N 1.364 121.893 120.400 0.215 0.000 2.222 362 K HA 0.446 4.765 4.320 -0.000 0.000 0.243 362 K C 0.233 176.888 176.600 0.091 0.000 1.160 362 K CA 0.313 56.675 56.287 0.126 0.000 1.090 362 K CB -0.840 31.716 32.500 0.094 0.000 1.694 362 K HN 0.151 nan 8.250 nan 0.000 0.361 363 T N 0.000 114.606 114.554 0.086 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.137 62.100 0.062 0.000 1.349 363 T CB 0.000 68.909 68.868 0.069 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658