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 3exg_1_G DATA FIRST_RESID 0 DATA SEQUENCE MFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRMM QTVRRMELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSMHMYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NMAALWKLPC IFICENNRXX DATA SEQUENCE XXXXXXRAAA STDYYKRGDF IPGLRVDGMD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILMELQTYR YHXXXXXXXX VAYRTREEIQ EVRSKSDPIM LLKDRMVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.025 176.300 -0.458 0.000 1.140 0 M CA 0.000 55.127 55.300 -0.288 0.000 0.988 0 M CB 0.000 32.528 32.600 -0.120 0.000 1.302 1 F N 1.316 121.261 119.950 -0.008 0.000 2.575 1 F HA 0.916 5.443 4.527 -0.000 0.000 0.330 1 F C 0.975 176.772 175.800 -0.006 0.000 1.056 1 F CA -0.874 57.121 58.000 -0.007 0.000 0.964 1 F CB 1.908 40.903 39.000 -0.010 0.000 1.258 1 F HN 1.244 nan 8.300 nan 0.000 0.484 2 A N 1.161 124.120 122.820 0.232 0.000 2.366 2 A HA 0.236 4.556 4.320 -0.000 0.000 0.249 2 A C 0.848 178.493 177.584 0.101 0.000 1.084 2 A CA -0.295 51.813 52.037 0.117 0.000 0.794 2 A CB 0.137 19.189 19.000 0.087 0.000 1.034 2 A HN 0.805 nan 8.150 nan 0.000 0.491 3 N N 0.294 119.030 118.700 0.059 0.000 2.373 3 N HA 0.039 4.779 4.740 -0.000 0.000 0.181 3 N C -0.463 175.065 175.510 0.031 0.000 1.082 3 N CA 1.065 54.139 53.050 0.040 0.000 0.885 3 N CB 0.154 38.657 38.487 0.028 0.000 0.977 3 N HN 0.871 nan 8.380 nan 0.000 0.462 4 D N -1.610 118.812 120.400 0.036 0.000 2.798 4 D HA 0.366 5.006 4.640 -0.000 0.000 0.265 4 D C -1.623 174.690 176.300 0.021 0.000 1.223 4 D CA -0.678 53.347 54.000 0.042 0.000 0.743 4 D CB 1.225 42.045 40.800 0.032 0.000 1.276 4 D HN -0.085 nan 8.370 nan 0.000 0.421 5 A N 0.019 122.849 122.820 0.017 0.000 2.587 5 A HA 0.686 5.006 4.320 -0.000 0.000 0.293 5 A C -0.809 176.613 177.584 -0.270 0.000 1.087 5 A CA -0.623 51.304 52.037 -0.183 0.000 0.692 5 A CB 1.949 20.752 19.000 -0.329 0.000 1.291 5 A HN 0.429 nan 8.150 nan 0.000 0.407 6 T N 1.179 115.486 114.554 -0.410 0.000 2.882 6 T HA 0.649 4.998 4.350 -0.000 0.000 0.287 6 T C -1.062 173.252 174.700 -0.644 0.000 0.992 6 T CA 0.584 62.502 62.100 -0.303 0.000 1.076 6 T CB -0.162 68.605 68.868 -0.167 0.000 0.961 6 T HN 0.317 nan 8.240 nan 0.000 0.490 7 F N 0.822 120.784 119.950 0.020 0.000 2.588 7 F HA 0.392 4.919 4.527 -0.000 0.000 0.314 7 F C 0.344 176.152 175.800 0.015 0.000 1.069 7 F CA -1.261 56.749 58.000 0.017 0.000 0.931 7 F CB 1.590 40.602 39.000 0.021 0.000 1.260 7 F HN 0.446 nan 8.300 nan 0.000 0.465 8 E N 3.575 123.890 120.200 0.191 0.000 2.052 8 E HA 0.343 4.693 4.350 -0.000 0.000 0.283 8 E C -0.399 176.265 176.600 0.106 0.000 1.071 8 E CA -0.368 56.099 56.400 0.112 0.000 0.851 8 E CB 0.684 30.424 29.700 0.067 0.000 1.066 8 E HN 0.463 nan 8.360 nan 0.000 0.396 9 I N -0.525 120.094 120.570 0.082 0.000 2.612 9 I HA 0.287 4.457 4.170 -0.000 0.000 0.295 9 I C 0.520 176.648 176.117 0.018 0.000 1.011 9 I CA -1.107 60.221 61.300 0.046 0.000 1.326 9 I CB 1.006 39.028 38.000 0.036 0.000 1.427 9 I HN 0.354 nan 8.210 nan 0.000 0.537 10 K N 4.312 124.711 120.400 -0.001 0.000 2.402 10 K HA 0.007 4.327 4.320 -0.000 0.000 0.265 10 K C -0.377 176.204 176.600 -0.031 0.000 0.978 10 K CA 0.016 56.293 56.287 -0.017 0.000 0.913 10 K CB 0.541 33.024 32.500 -0.028 0.000 0.954 10 K HN 0.878 nan 8.250 nan 0.000 0.511 11 K N 2.089 122.466 120.400 -0.040 0.000 2.185 11 K HA 0.285 4.605 4.320 -0.000 0.000 0.269 11 K C -0.954 175.593 176.600 -0.088 0.000 0.987 11 K CA -0.974 55.279 56.287 -0.058 0.000 0.865 11 K CB 1.173 33.647 32.500 -0.042 0.000 1.090 11 K HN 0.390 nan 8.250 nan 0.000 0.450 12 C N 3.164 122.390 119.300 -0.124 0.000 2.644 12 C HA 0.119 4.579 4.460 -0.000 0.000 0.417 12 C C 0.207 175.097 174.990 -0.166 0.000 1.304 12 C CA -0.519 58.398 59.018 -0.169 0.000 2.035 12 C CB -0.470 27.142 27.740 -0.213 0.000 2.673 12 C HN 0.801 nan 8.230 nan 0.000 0.602 13 D N 2.645 122.910 120.400 -0.224 0.000 2.389 13 D HA 0.312 4.952 4.640 -0.000 0.000 0.247 13 D C -0.143 176.086 176.300 -0.119 0.000 1.128 13 D CA 0.362 54.252 54.000 -0.184 0.000 0.884 13 D CB 0.752 41.382 40.800 -0.283 0.000 1.194 13 D HN 0.396 nan 8.370 nan 0.000 0.441 14 L N 1.320 122.588 121.223 0.076 0.000 2.334 14 L HA 0.459 4.799 4.340 -0.000 0.000 0.270 14 L C -0.208 176.865 176.870 0.338 0.000 1.018 14 L CA -0.915 54.020 54.840 0.158 0.000 0.811 14 L CB 1.484 43.577 42.059 0.057 0.000 1.271 14 L HN 0.418 nan 8.230 nan 0.000 0.443 15 H N 1.342 120.507 119.070 0.158 0.000 2.924 15 H HA 0.371 4.926 4.556 -0.000 0.000 0.333 15 H C -0.631 174.713 175.328 0.027 0.000 0.979 15 H CA -0.750 55.325 56.048 0.046 0.000 1.326 15 H CB 0.829 30.541 29.762 -0.084 0.000 1.600 15 H HN 0.514 nan 8.280 nan 0.000 0.520 16 R N 3.246 123.524 120.500 -0.370 0.000 3.405 16 R HA -0.162 4.178 4.340 -0.000 0.000 0.258 16 R C -1.059 175.222 176.300 -0.031 0.000 1.030 16 R CA 0.857 56.818 56.100 -0.232 0.000 0.691 16 R CB -1.858 28.253 30.300 -0.316 0.000 1.093 16 R HN 0.443 nan 8.270 nan 0.000 0.448 17 L N -0.542 120.695 121.223 0.023 0.000 2.431 17 L HA 0.232 4.572 4.340 -0.000 0.000 0.266 17 L C 1.439 178.362 176.870 0.088 0.000 0.978 17 L CA -0.826 54.075 54.840 0.101 0.000 0.822 17 L CB 2.001 44.138 42.059 0.130 0.000 1.310 17 L HN 0.070 nan 8.230 nan 0.000 0.409 18 E N 1.700 121.967 120.200 0.112 0.000 2.015 18 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 18 E C -0.192 176.459 176.600 0.086 0.000 0.991 18 E CA 1.037 57.489 56.400 0.087 0.000 0.802 18 E CB 0.229 29.983 29.700 0.090 0.000 0.759 18 E HN 0.638 nan 8.360 nan 0.000 0.447 19 E N 0.379 120.656 120.200 0.128 0.000 2.248 19 E HA 0.540 4.890 4.350 -0.000 0.000 0.267 19 E C -0.268 176.395 176.600 0.106 0.000 0.877 19 E CA -0.837 55.626 56.400 0.106 0.000 0.759 19 E CB 1.953 31.722 29.700 0.116 0.000 1.182 19 E HN 0.063 nan 8.360 nan 0.000 0.418 20 G N 1.908 110.655 108.800 -0.089 0.000 2.543 20 G HA2 0.452 4.412 3.960 -0.000 0.000 0.267 20 G HA3 0.452 4.412 3.960 -0.000 0.000 0.267 20 G C -2.212 172.409 174.900 -0.466 0.000 1.406 20 G CA -1.354 43.460 45.100 -0.477 0.000 1.048 20 G HN 0.528 nan 8.290 nan 0.000 0.548 21 P HA 0.213 nan 4.420 nan 0.000 0.269 21 P C -2.404 174.863 177.300 -0.055 0.000 1.215 21 P CA -0.833 62.142 63.100 -0.208 0.000 0.780 21 P CB 0.011 31.590 31.700 -0.202 0.000 0.898 22 P HA -0.031 nan 4.420 nan 0.000 0.266 22 P C 0.940 178.251 177.300 0.018 0.000 1.195 22 P CA 0.071 63.193 63.100 0.037 0.000 0.768 22 P CB 0.212 31.950 31.700 0.064 0.000 0.838 23 V N -0.592 119.330 119.914 0.014 0.000 3.541 23 V HA 0.072 4.192 4.120 -0.000 0.000 0.272 23 V C 0.884 176.999 176.094 0.035 0.000 1.215 23 V CA 0.859 63.168 62.300 0.014 0.000 1.176 23 V CB -1.362 30.467 31.823 0.010 0.000 0.854 23 V HN 0.748 nan 8.190 nan 0.000 0.496 24 T N -0.610 113.972 114.554 0.046 0.000 3.193 24 T HA 0.520 4.870 4.350 -0.000 0.000 0.332 24 T C -0.768 173.976 174.700 0.073 0.000 1.208 24 T CA 0.315 62.451 62.100 0.059 0.000 1.080 24 T CB 2.020 70.910 68.868 0.037 0.000 1.180 24 T HN 0.458 nan 8.240 nan 0.000 0.469 25 T N 2.432 117.049 114.554 0.105 0.000 2.883 25 T HA 0.701 5.051 4.350 -0.000 0.000 0.296 25 T C -1.371 173.411 174.700 0.137 0.000 1.117 25 T CA -0.438 61.732 62.100 0.116 0.000 1.006 25 T CB 1.587 70.529 68.868 0.124 0.000 1.191 25 T HN 0.519 nan 8.240 nan 0.000 0.508 26 V N 4.216 124.201 119.914 0.119 0.000 2.328 26 V HA 0.457 4.577 4.120 -0.000 0.000 0.278 26 V C -0.053 176.129 176.094 0.146 0.000 1.021 26 V CA -0.869 61.499 62.300 0.113 0.000 0.838 26 V CB 1.200 33.061 31.823 0.062 0.000 0.999 26 V HN 0.705 nan 8.190 nan 0.000 0.447 27 L N 6.036 127.386 121.223 0.212 0.000 2.257 27 L HA 0.465 4.805 4.340 -0.000 0.000 0.290 27 L C 0.501 177.429 176.870 0.096 0.000 1.044 27 L CA 0.102 55.043 54.840 0.169 0.000 0.810 27 L CB 1.648 43.845 42.059 0.230 0.000 1.193 27 L HN 0.812 nan 8.230 nan 0.000 0.425 28 T N 3.766 118.331 114.554 0.017 0.000 2.749 28 T HA 0.130 4.480 4.350 -0.000 0.000 0.295 28 T C 1.440 176.110 174.700 -0.051 0.000 0.936 28 T CA -0.467 61.629 62.100 -0.007 0.000 1.060 28 T CB 0.675 69.532 68.868 -0.019 0.000 0.904 28 T HN 0.782 nan 8.240 nan 0.000 0.500 29 R N 2.909 123.393 120.500 -0.027 0.000 2.270 29 R HA -0.266 4.073 4.340 -0.000 0.000 0.260 29 R C 1.668 177.904 176.300 -0.107 0.000 1.127 29 R CA 2.694 58.754 56.100 -0.067 0.000 0.969 29 R CB -0.736 29.536 30.300 -0.047 0.000 0.918 29 R HN 0.943 nan 8.270 nan 0.000 0.455 30 E N -0.257 119.889 120.200 -0.089 0.000 2.051 30 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 30 E C 1.663 178.168 176.600 -0.159 0.000 0.991 30 E CA 1.448 57.791 56.400 -0.096 0.000 0.799 30 E CB -0.113 29.552 29.700 -0.059 0.000 0.748 30 E HN 0.396 nan 8.360 nan 0.000 0.449 31 D N -0.330 119.932 120.400 -0.231 0.000 2.087 31 D HA -0.141 4.498 4.640 -0.000 0.000 0.192 31 D C 1.849 177.735 176.300 -0.689 0.000 0.993 31 D CA 1.502 55.208 54.000 -0.490 0.000 0.828 31 D CB -0.708 39.751 40.800 -0.568 0.000 0.968 31 D HN 0.311 nan 8.370 nan 0.000 0.448 32 G N 0.315 108.824 108.800 -0.486 0.000 2.527 32 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.219 32 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.219 32 G C 1.568 176.394 174.900 -0.124 0.000 1.117 32 G CA 0.324 45.253 45.100 -0.285 0.000 0.759 32 G HN 0.183 nan 8.290 nan 0.000 0.556 33 L N -0.403 120.737 121.223 -0.139 0.000 2.298 33 L HA 0.330 4.670 4.340 -0.000 0.000 0.209 33 L C 2.586 179.468 176.870 0.021 0.000 1.084 33 L CA 1.188 55.997 54.840 -0.052 0.000 0.816 33 L CB -0.155 41.851 42.059 -0.087 0.000 0.967 33 L HN 0.129 nan 8.230 nan 0.000 0.460 34 K N -1.341 119.032 120.400 -0.045 0.000 2.025 34 K HA -0.204 4.116 4.320 -0.000 0.000 0.207 34 K C 2.135 178.830 176.600 0.158 0.000 1.049 34 K CA 1.542 57.845 56.287 0.027 0.000 0.933 34 K CB -0.184 32.307 32.500 -0.015 0.000 0.714 34 K HN 0.178 nan 8.250 nan 0.000 0.438 35 Y N -0.213 120.113 120.300 0.044 0.000 2.128 35 Y HA -0.261 4.289 4.550 -0.000 0.000 0.284 35 Y C 2.328 178.249 175.900 0.034 0.000 1.154 35 Y CA 0.989 59.106 58.100 0.028 0.000 1.149 35 Y CB -1.388 37.080 38.460 0.013 0.000 0.976 35 Y HN 0.224 nan 8.280 nan 0.000 0.505 36 Y N 1.164 121.531 120.300 0.112 0.000 2.145 36 Y HA -0.254 4.296 4.550 -0.000 0.000 0.286 36 Y C 2.871 178.786 175.900 0.025 0.000 1.145 36 Y CA 2.246 60.369 58.100 0.038 0.000 1.148 36 Y CB -0.330 38.127 38.460 -0.005 0.000 0.981 36 Y HN 0.035 nan 8.280 nan 0.000 0.507 37 R N -0.075 120.508 120.500 0.139 0.000 2.096 37 R HA -0.190 4.149 4.340 -0.000 0.000 0.235 37 R C 2.116 178.404 176.300 -0.021 0.000 1.127 37 R CA 1.996 58.129 56.100 0.054 0.000 0.968 37 R CB -0.331 30.041 30.300 0.120 0.000 0.861 37 R HN 0.432 nan 8.270 nan 0.000 0.440 38 M N -0.090 119.539 119.600 0.048 0.000 2.156 38 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 38 M C 2.370 178.633 176.300 -0.061 0.000 1.067 38 M CA 1.608 56.969 55.300 0.100 0.000 1.131 38 M CB -0.048 32.661 32.600 0.182 0.000 1.368 38 M HN 0.224 nan 8.290 nan 0.000 0.416 39 M N -0.580 118.948 119.600 -0.120 0.000 2.108 39 M HA -0.240 4.240 4.480 -0.000 0.000 0.261 39 M C 2.211 178.352 176.300 -0.266 0.000 1.066 39 M CA 1.501 56.684 55.300 -0.195 0.000 1.107 39 M CB -0.678 31.805 32.600 -0.194 0.000 1.356 39 M HN 0.238 nan 8.290 nan 0.000 0.406 40 Q N 0.147 119.734 119.800 -0.356 0.000 2.077 40 Q HA -0.145 4.195 4.340 -0.000 0.000 0.206 40 Q C 2.029 177.872 176.000 -0.261 0.000 0.989 40 Q CA 2.128 57.726 55.803 -0.341 0.000 0.853 40 Q CB -0.731 27.772 28.738 -0.393 0.000 0.907 40 Q HN 0.514 nan 8.270 nan 0.000 0.418 41 T N 0.518 114.903 114.554 -0.281 0.000 2.708 41 T HA -0.097 4.252 4.350 -0.000 0.000 0.266 41 T C 2.032 176.451 174.700 -0.469 0.000 1.037 41 T CA 1.447 63.313 62.100 -0.391 0.000 1.146 41 T CB -0.317 68.220 68.868 -0.551 0.000 0.865 41 T HN 0.055 nan 8.240 nan 0.000 0.435 42 V N 1.689 121.335 119.914 -0.445 0.000 2.295 42 V HA -0.171 3.948 4.120 -0.000 0.000 0.246 42 V C 2.650 178.601 176.094 -0.239 0.000 1.049 42 V CA 1.803 63.893 62.300 -0.349 0.000 1.024 42 V CB -0.588 31.080 31.823 -0.258 0.000 0.648 42 V HN 0.270 nan 8.190 nan 0.000 0.447 43 R N 0.720 121.094 120.500 -0.210 0.000 2.091 43 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 43 R C 2.246 178.473 176.300 -0.120 0.000 1.136 43 R CA 1.653 57.662 56.100 -0.151 0.000 0.959 43 R CB -0.385 29.835 30.300 -0.132 0.000 0.856 43 R HN 0.345 nan 8.270 nan 0.000 0.437 44 R N -0.086 120.331 120.500 -0.139 0.000 2.193 44 R HA 0.013 4.353 4.340 -0.000 0.000 0.213 44 R C 2.118 178.354 176.300 -0.108 0.000 1.055 44 R CA 1.204 57.243 56.100 -0.102 0.000 0.995 44 R CB -0.682 29.558 30.300 -0.100 0.000 0.893 44 R HN 0.415 nan 8.270 nan 0.000 0.459 45 M N 0.899 120.406 119.600 -0.156 0.000 2.156 45 M HA -0.067 4.413 4.480 -0.000 0.000 0.264 45 M C 1.207 177.445 176.300 -0.105 0.000 1.067 45 M CA 1.608 56.821 55.300 -0.145 0.000 1.131 45 M CB 0.107 32.578 32.600 -0.215 0.000 1.368 45 M HN -0.093 nan 8.290 nan 0.000 0.416 46 E N 0.795 120.936 120.200 -0.099 0.000 2.150 46 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 46 E C 2.122 178.674 176.600 -0.080 0.000 0.985 46 E CA 1.053 57.408 56.400 -0.075 0.000 0.814 46 E CB -0.345 29.301 29.700 -0.089 0.000 0.752 46 E HN 0.580 nan 8.360 nan 0.000 0.466 47 L N 0.591 121.781 121.223 -0.054 0.000 2.093 47 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 47 L C 2.500 179.361 176.870 -0.015 0.000 1.085 47 L CA 1.000 55.831 54.840 -0.016 0.000 0.755 47 L CB -0.351 41.713 42.059 0.008 0.000 0.904 47 L HN 0.046 nan 8.230 nan 0.000 0.435 48 K N 0.828 121.210 120.400 -0.030 0.000 2.103 48 K HA -0.058 4.262 4.320 -0.000 0.000 0.204 48 K C 2.024 178.613 176.600 -0.018 0.000 1.052 48 K CA 1.435 57.710 56.287 -0.020 0.000 0.945 48 K CB -0.321 32.161 32.500 -0.030 0.000 0.722 48 K HN 0.170 nan 8.250 nan 0.000 0.443 49 A N 0.797 123.592 122.820 -0.042 0.000 1.883 49 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 49 A C 2.068 179.648 177.584 -0.007 0.000 1.186 49 A CA 2.319 54.328 52.037 -0.046 0.000 0.624 49 A CB -1.107 17.843 19.000 -0.084 0.000 0.822 49 A HN 0.578 nan 8.150 nan 0.000 0.444 50 D N -1.223 119.161 120.400 -0.026 0.000 2.097 50 D HA -0.227 4.413 4.640 -0.000 0.000 0.195 50 D C 2.141 178.498 176.300 0.095 0.000 0.989 50 D CA 1.658 55.660 54.000 0.003 0.000 0.827 50 D CB -0.234 40.547 40.800 -0.031 0.000 0.966 50 D HN 0.598 nan 8.370 nan 0.000 0.456 51 Q N -0.325 119.514 119.800 0.064 0.000 2.096 51 Q HA -0.162 4.177 4.340 -0.000 0.000 0.204 51 Q C 2.265 178.305 176.000 0.066 0.000 0.982 51 Q CA 1.154 56.995 55.803 0.062 0.000 0.850 51 Q CB -0.163 28.598 28.738 0.039 0.000 0.901 51 Q HN 0.396 nan 8.270 nan 0.000 0.422 52 L N -0.501 120.762 121.223 0.066 0.000 2.217 52 L HA -0.141 4.199 4.340 -0.000 0.000 0.211 52 L C 2.135 179.065 176.870 0.099 0.000 1.107 52 L CA 0.899 55.774 54.840 0.058 0.000 0.783 52 L CB -0.247 41.835 42.059 0.040 0.000 0.919 52 L HN 0.351 nan 8.230 nan 0.000 0.442 53 Y N 0.282 120.569 120.300 -0.023 0.000 2.301 53 Y HA -0.095 4.455 4.550 -0.000 0.000 0.295 53 Y C 2.490 178.378 175.900 -0.020 0.000 1.119 53 Y CA 1.045 59.130 58.100 -0.026 0.000 1.162 53 Y CB 0.182 38.625 38.460 -0.027 0.000 1.046 53 Y HN -0.114 nan 8.280 nan 0.000 0.538 54 K N 0.191 120.642 120.400 0.086 0.000 2.228 54 K HA -0.253 4.067 4.320 -0.000 0.000 0.205 54 K C 1.516 178.080 176.600 -0.061 0.000 1.045 54 K CA 1.972 58.252 56.287 -0.010 0.000 0.931 54 K CB -0.110 32.422 32.500 0.054 0.000 0.727 54 K HN 0.562 nan 8.250 nan 0.000 0.458 55 Q N -0.488 119.288 119.800 -0.040 0.000 2.319 55 Q HA 0.078 4.418 4.340 -0.000 0.000 0.202 55 Q C -0.120 175.836 176.000 -0.073 0.000 0.896 55 Q CA 0.002 55.779 55.803 -0.044 0.000 0.942 55 Q CB 0.769 29.497 28.738 -0.017 0.000 1.083 55 Q HN 0.078 nan 8.270 nan 0.000 0.510 56 K N -0.775 119.552 120.400 -0.122 0.000 3.548 56 K HA -0.171 4.149 4.320 -0.000 0.000 0.296 56 K C 0.684 177.241 176.600 -0.072 0.000 1.324 56 K CA 0.655 56.863 56.287 -0.132 0.000 0.976 56 K CB -1.431 31.004 32.500 -0.109 0.000 1.294 56 K HN 0.231 nan 8.250 nan 0.000 0.464 57 I N 0.770 121.318 120.570 -0.035 0.000 2.761 57 I HA 0.004 4.174 4.170 -0.000 0.000 0.261 57 I C 1.292 177.414 176.117 0.009 0.000 1.198 57 I CA 0.887 62.178 61.300 -0.015 0.000 1.482 57 I CB -0.378 37.615 38.000 -0.010 0.000 1.100 57 I HN 0.116 nan 8.210 nan 0.000 0.445 58 I N 2.034 122.635 120.570 0.052 0.000 2.339 58 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 58 I C 0.379 176.566 176.117 0.117 0.000 0.994 58 I CA -0.457 60.918 61.300 0.124 0.000 1.191 58 I CB 1.176 39.313 38.000 0.228 0.000 1.343 58 I HN -0.028 nan 8.210 nan 0.000 0.458 59 R N 3.497 124.041 120.500 0.073 0.000 2.674 59 R HA 0.748 5.088 4.340 -0.000 0.000 0.266 59 R C 0.539 176.872 176.300 0.056 0.000 1.016 59 R CA -0.177 55.931 56.100 0.014 0.000 1.062 59 R CB 1.552 31.840 30.300 -0.020 0.000 1.142 59 R HN 0.885 nan 8.270 nan 0.000 0.517 60 G N 1.088 109.862 108.800 -0.043 0.000 2.498 60 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.245 60 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.245 60 G C -0.526 174.248 174.900 -0.210 0.000 1.204 60 G CA -0.423 44.556 45.100 -0.203 0.000 0.933 60 G HN 0.386 nan 8.290 nan 0.000 0.574 61 F N -0.214 119.790 119.950 0.090 0.000 2.444 61 F HA 0.572 5.099 4.527 -0.000 0.000 0.331 61 F C 1.227 176.945 175.800 -0.138 0.000 1.167 61 F CA 0.294 58.269 58.000 -0.042 0.000 1.262 61 F CB 1.381 40.410 39.000 0.048 0.000 1.196 61 F HN 0.758 nan 8.300 nan 0.000 0.583 62 C N 2.253 121.415 119.300 -0.230 0.000 2.818 62 C HA 0.252 4.712 4.460 -0.000 0.000 0.319 62 C C -1.248 173.498 174.990 -0.407 0.000 0.841 62 C CA -0.550 58.256 59.018 -0.353 0.000 1.039 62 C CB -1.905 25.213 27.740 -1.036 0.000 1.580 62 C HN 0.794 nan 8.230 nan 0.000 0.663 63 H N 3.122 122.112 119.070 -0.133 0.000 2.723 63 H HA 0.535 5.090 4.556 -0.000 0.000 0.294 63 H C 0.390 175.589 175.328 -0.214 0.000 1.079 63 H CA 0.391 56.349 56.048 -0.149 0.000 1.411 63 H CB 0.588 30.306 29.762 -0.073 0.000 1.439 63 H HN 0.540 nan 8.280 nan 0.000 0.474 64 L N 2.363 123.521 121.223 -0.108 0.000 2.439 64 L HA 0.227 4.567 4.340 -0.000 0.000 0.259 64 L C 0.814 177.619 176.870 -0.109 0.000 1.129 64 L CA -0.727 54.022 54.840 -0.152 0.000 0.803 64 L CB 1.009 42.878 42.059 -0.316 0.000 1.161 64 L HN 0.822 nan 8.230 nan 0.000 0.462 65 C N -2.690 116.534 119.300 -0.127 0.000 3.255 65 C HA 0.190 4.649 4.460 -0.000 0.000 0.282 65 C C 0.512 175.389 174.990 -0.188 0.000 1.441 65 C CA -0.803 58.135 59.018 -0.134 0.000 1.785 65 C CB -1.210 26.447 27.740 -0.139 0.000 2.583 65 C HN 0.822 nan 8.230 nan 0.000 0.615 66 D N 1.252 121.539 120.400 -0.190 0.000 2.443 66 D HA 0.368 5.008 4.640 -0.000 0.000 0.239 66 D C 1.295 177.211 176.300 -0.640 0.000 1.136 66 D CA 1.219 55.043 54.000 -0.293 0.000 0.879 66 D CB 0.721 41.431 40.800 -0.151 0.000 1.195 66 D HN 1.065 nan 8.370 nan 0.000 0.443 67 G N 2.635 110.916 108.800 -0.866 0.000 2.213 67 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.236 67 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.236 67 G C 0.631 175.327 174.900 -0.340 0.000 0.991 67 G CA 0.333 44.864 45.100 -0.949 0.000 0.629 67 G HN 0.568 nan 8.290 nan 0.000 0.517 68 Q N -0.489 119.148 119.800 -0.272 0.000 2.139 68 Q HA 0.301 4.641 4.340 -0.000 0.000 0.219 68 Q C 1.211 177.096 176.000 -0.192 0.000 0.805 68 Q CA 0.038 55.733 55.803 -0.179 0.000 1.024 68 Q CB 0.553 29.198 28.738 -0.155 0.000 1.163 68 Q HN 0.461 nan 8.270 nan 0.000 0.485 69 E N 1.136 121.212 120.200 -0.207 0.000 2.463 69 E HA -0.116 4.234 4.350 -0.000 0.000 0.201 69 E C 1.542 178.027 176.600 -0.191 0.000 1.045 69 E CA 0.873 57.145 56.400 -0.213 0.000 0.872 69 E CB -0.032 29.550 29.700 -0.198 0.000 0.797 69 E HN 0.374 nan 8.360 nan 0.000 0.538 70 A N -0.596 122.130 122.820 -0.155 0.000 2.239 70 A HA -0.069 4.250 4.320 -0.000 0.000 0.209 70 A C 1.908 179.403 177.584 -0.148 0.000 1.171 70 A CA 0.548 52.503 52.037 -0.136 0.000 0.768 70 A CB -0.331 18.612 19.000 -0.096 0.000 0.790 70 A HN 0.368 nan 8.150 nan 0.000 0.478 71 C N -1.813 117.384 119.300 -0.172 0.000 2.480 71 C HA -0.025 4.434 4.460 -0.000 0.000 0.304 71 C C 2.831 177.702 174.990 -0.198 0.000 1.399 71 C CA 0.685 59.617 59.018 -0.143 0.000 1.900 71 C CB -0.823 26.854 27.740 -0.105 0.000 2.194 71 C HN 0.833 nan 8.230 nan 0.000 0.550 72 C N 0.305 119.345 119.300 -0.432 0.000 2.457 72 C HA 0.027 4.487 4.460 -0.000 0.000 0.278 72 C C 2.450 177.274 174.990 -0.276 0.000 1.309 72 C CA 0.552 59.209 59.018 -0.602 0.000 1.735 72 C CB -1.733 25.374 27.740 -1.056 0.000 1.992 72 C HN 0.424 nan 8.230 nan 0.000 0.493 73 V N 2.373 122.134 119.914 -0.255 0.000 2.379 73 V HA 0.047 4.167 4.120 -0.000 0.000 0.245 73 V C 2.966 178.889 176.094 -0.284 0.000 1.044 73 V CA 2.239 64.406 62.300 -0.222 0.000 1.036 73 V CB -1.734 29.968 31.823 -0.202 0.000 0.664 73 V HN 0.602 nan 8.190 nan 0.000 0.453 74 G N 0.362 109.006 108.800 -0.260 0.000 2.476 74 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 74 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 74 G C 1.494 176.300 174.900 -0.158 0.000 1.164 74 G CA 1.071 46.024 45.100 -0.245 0.000 0.768 74 G HN 0.367 nan 8.290 nan 0.000 0.560 75 L N 0.418 121.591 121.223 -0.085 0.000 2.093 75 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 75 L C 2.596 179.464 176.870 -0.003 0.000 1.085 75 L CA 1.514 56.353 54.840 -0.001 0.000 0.755 75 L CB -0.758 41.364 42.059 0.106 0.000 0.904 75 L HN 0.189 nan 8.230 nan 0.000 0.435 76 E N -0.392 119.784 120.200 -0.040 0.000 2.150 76 E HA -0.088 4.262 4.350 -0.000 0.000 0.193 76 E C 2.201 178.781 176.600 -0.034 0.000 0.985 76 E CA 1.083 57.465 56.400 -0.031 0.000 0.814 76 E CB -0.123 29.545 29.700 -0.054 0.000 0.752 76 E HN 0.369 nan 8.360 nan 0.000 0.466 77 A N -0.304 122.455 122.820 -0.101 0.000 2.067 77 A HA 0.016 4.336 4.320 -0.000 0.000 0.219 77 A C 2.224 179.810 177.584 0.004 0.000 1.158 77 A CA 1.428 53.427 52.037 -0.063 0.000 0.661 77 A CB -0.686 18.133 19.000 -0.301 0.000 0.801 77 A HN 0.328 nan 8.150 nan 0.000 0.452 78 G N -0.577 108.220 108.800 -0.005 0.000 2.880 78 G HA2 0.378 4.338 3.960 -0.000 0.000 0.209 78 G HA3 0.378 4.338 3.960 -0.000 0.000 0.209 78 G C 0.526 175.451 174.900 0.041 0.000 1.157 78 G CA 0.750 45.868 45.100 0.030 0.000 0.779 78 G HN 0.781 nan 8.290 nan 0.000 0.539 79 I N -3.042 117.548 120.570 0.033 0.000 2.865 79 I HA 0.493 4.662 4.170 -0.000 0.000 0.302 79 I C -1.367 174.763 176.117 0.022 0.000 1.140 79 I CA -1.389 59.931 61.300 0.033 0.000 1.021 79 I CB 1.892 39.915 38.000 0.038 0.000 1.233 79 I HN -0.185 nan 8.210 nan 0.000 0.427 80 N N 5.106 123.816 118.700 0.016 0.000 2.525 80 N HA 0.275 5.015 4.740 -0.000 0.000 0.271 80 N C -1.886 173.613 175.510 -0.017 0.000 1.194 80 N CA -1.230 51.822 53.050 0.003 0.000 0.964 80 N CB 0.551 39.040 38.487 0.003 0.000 1.126 80 N HN 0.525 nan 8.380 nan 0.000 0.452 81 P HA -0.191 nan 4.420 nan 0.000 0.223 81 P C 1.097 178.353 177.300 -0.074 0.000 1.144 81 P CA 1.278 64.351 63.100 -0.045 0.000 0.783 81 P CB -0.137 31.538 31.700 -0.042 0.000 0.771 82 T N -4.725 109.785 114.554 -0.072 0.000 3.085 82 T HA -0.013 4.337 4.350 -0.000 0.000 0.263 82 T C 0.612 175.178 174.700 -0.224 0.000 1.127 82 T CA 0.103 62.136 62.100 -0.112 0.000 1.103 82 T CB -0.602 68.240 68.868 -0.042 0.000 0.921 82 T HN -0.047 nan 8.240 nan 0.000 0.510 83 D N 1.694 122.008 120.400 -0.143 0.000 2.344 83 D HA 0.223 4.863 4.640 -0.000 0.000 0.244 83 D C 0.086 176.250 176.300 -0.226 0.000 1.134 83 D CA -0.103 53.831 54.000 -0.109 0.000 0.930 83 D CB 0.504 41.310 40.800 0.010 0.000 1.175 83 D HN 0.462 nan 8.370 nan 0.000 0.437 84 H N 0.575 119.719 119.070 0.123 0.000 2.458 84 H HA 0.507 5.063 4.556 -0.000 0.000 0.330 84 H C -0.408 175.019 175.328 0.166 0.000 1.111 84 H CA -0.605 55.568 56.048 0.208 0.000 1.245 84 H CB 2.103 32.010 29.762 0.243 0.000 1.456 84 H HN 0.178 nan 8.280 nan 0.000 0.488 85 L N 3.844 125.270 121.223 0.339 0.000 2.401 85 L HA 0.573 4.913 4.340 -0.000 0.000 0.266 85 L C -1.313 175.665 176.870 0.181 0.000 0.991 85 L CA -0.699 54.272 54.840 0.219 0.000 0.818 85 L CB 2.261 44.448 42.059 0.214 0.000 1.321 85 L HN 0.598 nan 8.230 nan 0.000 0.413 86 I N 2.623 123.184 120.570 -0.015 0.000 2.865 86 I HA 0.646 4.816 4.170 -0.000 0.000 0.302 86 I C -1.049 174.930 176.117 -0.229 0.000 1.140 86 I CA 0.057 61.259 61.300 -0.162 0.000 1.021 86 I CB 2.571 40.491 38.000 -0.133 0.000 1.233 86 I HN 0.703 nan 8.210 nan 0.000 0.427 87 T N 3.334 117.714 114.554 -0.291 0.000 2.731 87 T HA 0.753 5.103 4.350 -0.000 0.000 0.300 87 T C -0.304 174.229 174.700 -0.278 0.000 1.283 87 T CA 0.328 62.247 62.100 -0.302 0.000 1.005 87 T CB 1.458 70.075 68.868 -0.418 0.000 1.420 87 T HN 0.772 nan 8.240 nan 0.000 0.503 88 A N 0.266 122.888 122.820 -0.330 0.000 3.474 88 A HA 0.517 4.837 4.320 -0.000 0.000 0.159 88 A C 1.003 178.327 177.584 -0.433 0.000 1.939 88 A CA 0.668 52.432 52.037 -0.455 0.000 1.265 88 A CB -0.913 17.648 19.000 -0.733 0.000 1.818 88 A HN 1.010 nan 8.150 nan 0.000 0.767 89 Y N -1.738 118.392 120.300 -0.283 0.000 2.510 89 Y HA 0.386 4.936 4.550 -0.000 0.000 0.273 89 Y C 1.512 177.235 175.900 -0.295 0.000 1.119 89 Y CA 0.315 58.207 58.100 -0.347 0.000 1.286 89 Y CB -0.331 37.767 38.460 -0.603 0.000 1.061 89 Y HN 0.315 nan 8.280 nan 0.000 0.542 90 R N 1.622 122.038 120.500 -0.140 0.000 4.779 90 R HA 0.365 4.704 4.340 -0.000 0.000 0.217 90 R C 0.872 177.150 176.300 -0.037 0.000 1.934 90 R CA 0.331 56.390 56.100 -0.068 0.000 1.623 90 R CB -0.517 29.762 30.300 -0.034 0.000 1.364 90 R HN 0.449 nan 8.270 nan 0.000 0.799 91 A N -0.568 122.226 122.820 -0.042 0.000 2.218 91 A HA 0.004 4.324 4.320 -0.000 0.000 0.209 91 A C 1.030 178.751 177.584 0.229 0.000 1.168 91 A CA 0.312 52.461 52.037 0.186 0.000 0.804 91 A CB -0.197 18.938 19.000 0.224 0.000 0.834 91 A HN 0.673 nan 8.150 nan 0.000 0.482 92 H N -0.659 118.477 119.070 0.110 0.000 2.326 92 H HA -0.048 4.507 4.556 -0.000 0.000 0.301 92 H C 2.432 177.760 175.328 0.000 0.000 1.081 92 H CA 0.563 56.639 56.048 0.048 0.000 1.334 92 H CB -0.055 29.709 29.762 0.002 0.000 1.385 92 H HN 0.485 nan 8.280 nan 0.000 0.504 93 G N 0.924 109.735 108.800 0.018 0.000 2.491 93 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.218 93 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.218 93 G C 1.215 176.014 174.900 -0.168 0.000 1.180 93 G CA 1.175 46.184 45.100 -0.152 0.000 0.774 93 G HN 0.238 nan 8.290 nan 0.000 0.562 94 F N 1.399 121.300 119.950 -0.082 0.000 2.095 94 F HA -0.077 4.449 4.527 -0.000 0.000 0.298 94 F C 3.176 178.677 175.800 -0.498 0.000 1.104 94 F CA 1.729 59.578 58.000 -0.251 0.000 1.232 94 F CB -1.066 37.814 39.000 -0.200 0.000 0.987 94 F HN 0.047 nan 8.300 nan 0.000 0.475 95 T N 0.395 114.801 114.554 -0.246 0.000 2.699 95 T HA -0.282 4.068 4.350 -0.000 0.000 0.268 95 T C 1.708 176.325 174.700 -0.138 0.000 1.036 95 T CA 1.747 63.681 62.100 -0.278 0.000 1.147 95 T CB -0.764 68.121 68.868 0.030 0.000 0.862 95 T HN 0.215 nan 8.240 nan 0.000 0.446 96 F N 2.156 122.016 119.950 -0.150 0.000 2.039 96 F HA -0.126 4.401 4.527 -0.000 0.000 0.294 96 F C 2.815 178.533 175.800 -0.136 0.000 1.130 96 F CA 1.924 59.853 58.000 -0.119 0.000 1.189 96 F CB -1.051 37.889 39.000 -0.101 0.000 0.983 96 F HN 0.203 nan 8.300 nan 0.000 0.471 97 T N -1.319 113.177 114.554 -0.096 0.000 2.918 97 T HA -0.242 4.108 4.350 -0.000 0.000 0.271 97 T C 1.988 176.544 174.700 -0.240 0.000 1.104 97 T CA 1.536 63.517 62.100 -0.198 0.000 1.114 97 T CB -0.466 68.335 68.868 -0.112 0.000 0.855 97 T HN 0.203 nan 8.240 nan 0.000 0.518 98 R N 0.064 120.403 120.500 -0.269 0.000 2.210 98 R HA 0.403 4.743 4.340 -0.000 0.000 0.203 98 R C 1.948 178.119 176.300 -0.215 0.000 1.010 98 R CA 1.040 56.995 56.100 -0.241 0.000 1.008 98 R CB -0.071 29.990 30.300 -0.398 0.000 0.923 98 R HN 0.608 nan 8.270 nan 0.000 0.469 99 G N -1.479 107.156 108.800 -0.275 0.000 3.876 99 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.203 99 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.203 99 G C -0.766 174.013 174.900 -0.201 0.000 1.162 99 G CA -0.474 44.488 45.100 -0.230 0.000 0.903 99 G HN 0.036 nan 8.290 nan 0.000 0.390 100 L N 3.099 124.248 121.223 -0.123 0.000 2.559 100 L HA 0.422 4.761 4.340 -0.000 0.000 0.282 100 L C 1.502 178.375 176.870 0.005 0.000 1.232 100 L CA 0.868 55.688 54.840 -0.034 0.000 0.885 100 L CB 0.906 42.979 42.059 0.023 0.000 1.131 100 L HN 0.614 nan 8.230 nan 0.000 0.498 101 S N 2.067 117.794 115.700 0.044 0.000 2.601 101 S HA 0.229 4.698 4.470 -0.000 0.000 0.271 101 S C 1.254 175.958 174.600 0.174 0.000 1.305 101 S CA -0.825 57.444 58.200 0.116 0.000 1.022 101 S CB 1.177 64.406 63.200 0.050 0.000 0.940 101 S HN 0.348 nan 8.310 nan 0.000 0.525 102 V N 2.705 122.754 119.914 0.226 0.000 2.660 102 V HA -0.189 3.931 4.120 -0.000 0.000 0.257 102 V C 2.773 178.915 176.094 0.079 0.000 1.088 102 V CA 2.285 64.647 62.300 0.103 0.000 1.106 102 V CB -1.259 30.566 31.823 0.003 0.000 0.686 102 V HN 0.918 nan 8.190 nan 0.000 0.481 103 R N 0.212 120.759 120.500 0.077 0.000 2.062 103 R HA -0.125 4.215 4.340 -0.000 0.000 0.229 103 R C 2.328 178.735 176.300 0.178 0.000 1.128 103 R CA 1.598 57.754 56.100 0.093 0.000 0.960 103 R CB -0.056 30.197 30.300 -0.078 0.000 0.855 103 R HN 0.715 nan 8.270 nan 0.000 0.432 104 E N -0.142 120.133 120.200 0.125 0.000 2.285 104 E HA -0.092 4.258 4.350 -0.000 0.000 0.194 104 E C 1.869 178.537 176.600 0.115 0.000 0.997 104 E CA 0.640 57.126 56.400 0.144 0.000 0.845 104 E CB 0.070 29.833 29.700 0.104 0.000 0.782 104 E HN 0.397 nan 8.360 nan 0.000 0.491 105 I N 1.119 121.743 120.570 0.089 0.000 2.193 105 I HA -0.217 3.953 4.170 -0.000 0.000 0.240 105 I C 2.369 178.484 176.117 -0.003 0.000 1.084 105 I CA 0.948 62.273 61.300 0.042 0.000 1.365 105 I CB -0.142 37.877 38.000 0.033 0.000 1.064 105 I HN 0.121 nan 8.210 nan 0.000 0.410 106 L N 0.634 121.865 121.223 0.014 0.000 2.083 106 L HA -0.181 4.159 4.340 -0.000 0.000 0.209 106 L C 2.804 179.685 176.870 0.018 0.000 1.083 106 L CA 1.285 56.123 54.840 -0.004 0.000 0.752 106 L CB -0.655 41.416 42.059 0.020 0.000 0.899 106 L HN 0.250 nan 8.230 nan 0.000 0.433 107 A N -0.334 122.533 122.820 0.078 0.000 2.019 107 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 107 A C 2.139 179.737 177.584 0.024 0.000 1.164 107 A CA 1.779 53.837 52.037 0.035 0.000 0.644 107 A CB -0.296 18.782 19.000 0.130 0.000 0.805 107 A HN 0.385 nan 8.150 nan 0.000 0.449 108 E N 0.234 120.463 120.200 0.048 0.000 2.051 108 E HA -0.035 4.315 4.350 -0.000 0.000 0.189 108 E C 1.838 178.462 176.600 0.039 0.000 0.979 108 E CA 0.805 57.237 56.400 0.054 0.000 0.803 108 E CB -0.402 29.347 29.700 0.081 0.000 0.761 108 E HN 0.539 nan 8.360 nan 0.000 0.451 109 L N 0.540 121.768 121.223 0.008 0.000 2.089 109 L HA -0.220 4.120 4.340 -0.000 0.000 0.213 109 L C 2.223 179.105 176.870 0.020 0.000 1.079 109 L CA 2.007 56.847 54.840 -0.000 0.000 0.758 109 L CB -0.943 41.075 42.059 -0.069 0.000 0.891 109 L HN 0.373 nan 8.230 nan 0.000 0.433 110 T N -3.788 110.767 114.554 0.001 0.000 3.107 110 T HA 0.267 4.616 4.350 -0.000 0.000 0.249 110 T C 1.206 175.900 174.700 -0.010 0.000 1.096 110 T CA 0.316 62.412 62.100 -0.007 0.000 1.012 110 T CB 0.402 69.249 68.868 -0.036 0.000 0.977 110 T HN 0.470 nan 8.240 nan 0.000 0.527 111 G N 2.461 111.263 108.800 0.004 0.000 2.298 111 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.287 111 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.287 111 G C -0.287 174.605 174.900 -0.014 0.000 1.075 111 G CA -0.633 44.472 45.100 0.008 0.000 0.960 111 G HN 0.564 nan 8.290 nan 0.000 0.502 112 R N -0.201 120.283 120.500 -0.026 0.000 2.711 112 R HA 0.417 4.756 4.340 -0.000 0.000 0.284 112 R C 1.668 177.956 176.300 -0.020 0.000 0.968 112 R CA -0.482 55.587 56.100 -0.053 0.000 0.924 112 R CB 1.043 31.265 30.300 -0.129 0.000 1.162 112 R HN 0.501 nan 8.270 nan 0.000 0.465 113 K N 0.587 120.981 120.400 -0.010 0.000 2.089 113 K HA -0.168 4.152 4.320 -0.000 0.000 0.210 113 K C 1.490 178.129 176.600 0.065 0.000 1.048 113 K CA 2.133 58.437 56.287 0.028 0.000 0.926 113 K CB -0.436 32.083 32.500 0.031 0.000 0.714 113 K HN 0.706 nan 8.250 nan 0.000 0.448 114 G N 1.628 110.478 108.800 0.082 0.000 2.653 114 G HA2 -0.030 3.929 3.960 -0.000 0.000 0.212 114 G HA3 -0.030 3.929 3.960 -0.000 0.000 0.212 114 G C 0.636 175.653 174.900 0.194 0.000 1.138 114 G CA 0.327 45.549 45.100 0.204 0.000 0.782 114 G HN 0.501 nan 8.290 nan 0.000 0.535 115 G N -1.050 107.821 108.800 0.118 0.000 2.539 115 G HA2 0.247 4.207 3.960 -0.000 0.000 0.258 115 G HA3 0.247 4.207 3.960 -0.000 0.000 0.258 115 G C 1.393 176.356 174.900 0.105 0.000 1.202 115 G CA 0.132 45.299 45.100 0.111 0.000 0.851 115 G HN 0.554 nan 8.290 nan 0.000 0.556 116 C N -0.477 118.887 119.300 0.108 0.000 2.422 116 C HA 0.288 4.747 4.460 -0.000 0.000 0.286 116 C C 2.140 177.188 174.990 0.097 0.000 1.412 116 C CA 0.610 59.690 59.018 0.104 0.000 1.786 116 C CB -1.119 26.692 27.740 0.119 0.000 1.835 116 C HN 0.783 nan 8.230 nan 0.000 0.533 117 A N -0.606 122.275 122.820 0.101 0.000 2.637 117 A HA 0.444 4.764 4.320 -0.000 0.000 0.293 117 A C 0.963 178.584 177.584 0.061 0.000 1.216 117 A CA -0.267 51.819 52.037 0.082 0.000 0.956 117 A CB -0.486 18.591 19.000 0.130 0.000 1.174 117 A HN 0.562 nan 8.150 nan 0.000 0.525 118 K N -0.980 119.458 120.400 0.065 0.000 2.960 118 K HA -0.257 4.063 4.320 -0.000 0.000 0.259 118 K C 0.954 177.587 176.600 0.054 0.000 1.025 118 K CA 0.784 57.109 56.287 0.064 0.000 0.756 118 K CB -1.713 30.834 32.500 0.079 0.000 1.221 118 K HN 1.772 nan 8.250 nan 0.000 0.483 119 G N -0.265 108.571 108.800 0.061 0.000 2.148 119 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.254 119 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.254 119 G C 0.695 175.629 174.900 0.057 0.000 0.981 119 G CA 0.663 45.795 45.100 0.053 0.000 0.670 119 G HN 0.306 nan 8.290 nan 0.000 0.528 120 K N -0.129 120.310 120.400 0.066 0.000 2.262 120 K HA 0.123 4.442 4.320 -0.000 0.000 0.200 120 K C 2.439 179.094 176.600 0.092 0.000 1.049 120 K CA 1.152 57.474 56.287 0.058 0.000 0.979 120 K CB 0.017 32.547 32.500 0.049 0.000 0.773 120 K HN 0.431 nan 8.250 nan 0.000 0.474 121 G N 0.474 109.359 108.800 0.143 0.000 2.651 121 G HA2 0.229 4.189 3.960 -0.000 0.000 0.207 121 G HA3 0.229 4.189 3.960 -0.000 0.000 0.207 121 G C 0.769 175.840 174.900 0.285 0.000 1.131 121 G CA 0.525 45.770 45.100 0.242 0.000 0.816 121 G HN 0.431 nan 8.290 nan 0.000 0.534 122 G N 0.083 109.002 108.800 0.199 0.000 2.601 122 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.261 122 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.261 122 G C 1.261 176.276 174.900 0.192 0.000 1.289 122 G CA 0.809 46.012 45.100 0.172 0.000 0.920 122 G HN 0.986 nan 8.290 nan 0.000 0.571 123 S N -0.721 115.094 115.700 0.192 0.000 2.359 123 S HA -0.106 4.364 4.470 -0.000 0.000 0.224 123 S C 2.554 177.282 174.600 0.214 0.000 1.035 123 S CA 2.500 60.851 58.200 0.252 0.000 1.018 123 S CB -0.349 63.041 63.200 0.316 0.000 0.876 123 S HN 0.512 nan 8.310 nan 0.000 0.448 124 M N 0.189 119.819 119.600 0.050 0.000 2.619 124 M HA 0.059 4.539 4.480 -0.000 0.000 0.251 124 M C -0.037 176.055 176.300 -0.347 0.000 1.106 124 M CA 0.713 55.872 55.300 -0.235 0.000 1.086 124 M CB 0.020 32.302 32.600 -0.531 0.000 1.465 124 M HN 0.240 nan 8.290 nan 0.000 0.506 125 H N 0.084 119.231 119.070 0.128 0.000 2.535 125 H HA 0.468 5.024 4.556 -0.000 0.000 0.232 125 H C -0.887 174.514 175.328 0.122 0.000 1.405 125 H CA -0.064 56.048 56.048 0.108 0.000 1.224 125 H CB 0.017 29.902 29.762 0.205 0.000 1.763 125 H HN 0.258 nan 8.280 nan 0.000 0.529 126 M N 0.872 120.510 119.600 0.063 0.000 2.456 126 M HA 0.413 4.893 4.480 -0.000 0.000 0.324 126 M C -1.078 175.207 176.300 -0.024 0.000 1.124 126 M CA -0.744 54.657 55.300 0.168 0.000 0.959 126 M CB 2.162 34.894 32.600 0.219 0.000 1.692 126 M HN 0.021 nan 8.290 nan 0.000 0.444 127 Y N 0.431 120.848 120.300 0.195 0.000 2.630 127 Y HA 0.937 5.487 4.550 -0.000 0.000 0.337 127 Y C -0.014 176.001 175.900 0.191 0.000 1.051 127 Y CA -0.920 57.278 58.100 0.164 0.000 1.121 127 Y CB 2.014 40.490 38.460 0.027 0.000 1.299 127 Y HN 0.814 nan 8.280 nan 0.000 0.498 128 A N 0.568 123.578 122.820 0.317 0.000 2.540 128 A HA 0.585 4.905 4.320 -0.000 0.000 0.291 128 A C -1.711 175.924 177.584 0.085 0.000 1.083 128 A CA -1.068 51.075 52.037 0.176 0.000 0.650 128 A CB 1.009 20.097 19.000 0.148 0.000 1.292 128 A HN 0.435 nan 8.150 nan 0.000 0.435 129 K N 1.068 121.483 120.400 0.025 0.000 2.419 129 K HA 0.276 4.596 4.320 -0.000 0.000 0.282 129 K C 0.077 176.658 176.600 -0.031 0.000 1.056 129 K CA 1.192 57.468 56.287 -0.018 0.000 1.035 129 K CB -0.907 31.579 32.500 -0.024 0.000 0.921 129 K HN 0.687 nan 8.250 nan 0.000 0.472 130 N N 2.003 120.641 118.700 -0.105 0.000 2.776 130 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 130 N C -1.488 174.022 175.510 0.002 0.000 1.111 130 N CA 1.111 54.113 53.050 -0.080 0.000 0.711 130 N CB -1.553 36.850 38.487 -0.141 0.000 1.065 130 N HN 0.468 nan 8.380 nan 0.000 0.556 131 F N 0.278 120.019 119.950 -0.348 0.000 2.612 131 F HA 0.399 4.925 4.527 -0.000 0.000 0.332 131 F C -0.576 175.066 175.800 -0.264 0.000 1.167 131 F CA -0.942 56.947 58.000 -0.185 0.000 0.970 131 F CB 0.616 39.571 39.000 -0.076 0.000 1.234 131 F HN 0.031 nan 8.300 nan 0.000 0.453 132 Y N 4.763 124.777 120.300 -0.477 0.000 2.495 132 Y HA 0.444 4.994 4.550 -0.000 0.000 0.293 132 Y C 1.427 176.839 175.900 -0.815 0.000 1.186 132 Y CA -0.130 57.778 58.100 -0.321 0.000 1.266 132 Y CB -0.389 38.005 38.460 -0.111 0.000 1.101 132 Y HN 0.855 nan 8.280 nan 0.000 0.517 133 G N 0.329 108.140 108.800 -1.647 0.000 2.601 133 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.252 133 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.252 133 G C 0.472 174.932 174.900 -0.732 0.000 1.294 133 G CA -0.565 43.619 45.100 -1.526 0.000 0.912 133 G HN 0.717 nan 8.290 nan 0.000 0.574 134 G N -0.284 108.285 108.800 -0.386 0.000 2.507 134 G HA2 0.551 4.510 3.960 -0.000 0.000 0.271 134 G HA3 0.551 4.510 3.960 -0.000 0.000 0.271 134 G C -0.275 174.519 174.900 -0.176 0.000 1.189 134 G CA -0.034 44.932 45.100 -0.223 0.000 0.859 134 G HN 0.857 nan 8.290 nan 0.000 0.542 135 N N -0.178 118.437 118.700 -0.141 0.000 2.264 135 N HA 0.278 5.018 4.740 -0.000 0.000 0.288 135 N C 0.790 176.277 175.510 -0.039 0.000 1.094 135 N CA -0.245 52.787 53.050 -0.029 0.000 0.817 135 N CB 2.303 40.755 38.487 -0.058 0.000 1.604 135 N HN 0.531 nan 8.380 nan 0.000 0.473 136 G N 0.941 109.779 108.800 0.062 0.000 2.396 136 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.214 136 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.214 136 G C 0.608 175.522 174.900 0.022 0.000 1.166 136 G CA 0.587 45.697 45.100 0.016 0.000 0.793 136 G HN 0.464 nan 8.290 nan 0.000 0.533 137 I N 2.430 123.018 120.570 0.031 0.000 2.322 137 I HA 0.190 4.360 4.170 -0.000 0.000 0.292 137 I C 0.455 176.563 176.117 -0.016 0.000 1.060 137 I CA -1.462 59.846 61.300 0.013 0.000 1.309 137 I CB 0.572 38.584 38.000 0.020 0.000 1.415 137 I HN -0.237 nan 8.210 nan 0.000 0.492 138 V N 7.478 127.389 119.914 -0.004 0.000 2.717 138 V HA 0.053 4.173 4.120 -0.000 0.000 0.302 138 V C 1.591 177.642 176.094 -0.072 0.000 1.097 138 V CA 1.671 63.950 62.300 -0.036 0.000 1.262 138 V CB -0.410 31.415 31.823 0.002 0.000 0.846 138 V HN 1.154 nan 8.190 nan 0.000 0.485 139 G N 4.104 112.836 108.800 -0.114 0.000 2.304 139 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.252 139 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.252 139 G C 1.050 175.874 174.900 -0.126 0.000 1.014 139 G CA 0.601 45.611 45.100 -0.149 0.000 0.619 139 G HN 1.498 nan 8.290 nan 0.000 0.525 140 A N 0.741 123.510 122.820 -0.085 0.000 2.070 140 A HA 0.018 4.338 4.320 -0.000 0.000 0.220 140 A C 2.270 179.813 177.584 -0.069 0.000 1.159 140 A CA 2.374 54.373 52.037 -0.064 0.000 0.656 140 A CB -0.368 18.613 19.000 -0.032 0.000 0.800 140 A HN 1.044 nan 8.150 nan 0.000 0.453 141 Q N 0.344 120.095 119.800 -0.082 0.000 2.291 141 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 141 Q C 1.667 177.626 176.000 -0.069 0.000 0.976 141 Q CA 1.959 57.712 55.803 -0.083 0.000 0.875 141 Q CB -0.924 27.749 28.738 -0.109 0.000 0.927 141 Q HN 0.401 nan 8.270 nan 0.000 0.450 142 V N 1.851 121.719 119.914 -0.075 0.000 2.307 142 V HA -0.136 3.984 4.120 -0.000 0.000 0.245 142 V C -0.464 175.628 176.094 -0.004 0.000 1.045 142 V CA 1.728 64.007 62.300 -0.035 0.000 1.024 142 V CB -1.764 29.954 31.823 -0.174 0.000 0.651 142 V HN 0.270 nan 8.190 nan 0.000 0.449 143 P HA -0.157 nan 4.420 nan 0.000 0.215 143 P C 1.995 179.278 177.300 -0.028 0.000 1.157 143 P CA 1.516 64.603 63.100 -0.021 0.000 0.874 143 P CB -0.079 31.599 31.700 -0.035 0.000 0.790 144 L N -1.224 119.964 121.223 -0.059 0.000 2.012 144 L HA -0.165 4.174 4.340 -0.000 0.000 0.210 144 L C 2.663 179.444 176.870 -0.148 0.000 1.073 144 L CA 2.003 56.783 54.840 -0.100 0.000 0.748 144 L CB -1.803 40.196 42.059 -0.101 0.000 0.891 144 L HN 0.097 nan 8.230 nan 0.000 0.431 145 G N -0.128 108.597 108.800 -0.124 0.000 2.553 145 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.218 145 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.218 145 G C 1.618 176.432 174.900 -0.143 0.000 1.195 145 G CA 0.922 45.934 45.100 -0.147 0.000 0.779 145 G HN 0.499 nan 8.290 nan 0.000 0.577 146 A N 0.322 123.102 122.820 -0.067 0.000 2.225 146 A HA 0.288 4.607 4.320 -0.000 0.000 0.215 146 A C 2.373 179.960 177.584 0.005 0.000 1.164 146 A CA 1.913 53.941 52.037 -0.016 0.000 0.710 146 A CB -0.477 18.599 19.000 0.126 0.000 0.780 146 A HN 0.581 nan 8.150 nan 0.000 0.473 147 G N -0.245 108.521 108.800 -0.056 0.000 2.645 147 G HA2 0.079 4.039 3.960 -0.000 0.000 0.207 147 G HA3 0.079 4.039 3.960 -0.000 0.000 0.207 147 G C 1.386 176.202 174.900 -0.140 0.000 1.145 147 G CA 0.598 45.662 45.100 -0.060 0.000 0.831 147 G HN 0.389 nan 8.290 nan 0.000 0.563 148 I N 2.036 122.463 120.570 -0.239 0.000 2.145 148 I HA -0.286 3.884 4.170 -0.000 0.000 0.244 148 I C 3.293 179.270 176.117 -0.235 0.000 1.075 148 I CA 1.348 62.444 61.300 -0.340 0.000 1.332 148 I CB -0.244 37.447 38.000 -0.515 0.000 1.033 148 I HN 0.224 nan 8.210 nan 0.000 0.410 149 A N 0.801 123.529 122.820 -0.153 0.000 1.873 149 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 149 A C 2.312 179.887 177.584 -0.015 0.000 1.193 149 A CA 2.117 54.109 52.037 -0.074 0.000 0.629 149 A CB -1.072 17.887 19.000 -0.068 0.000 0.826 149 A HN 0.447 nan 8.150 nan 0.000 0.447 150 L N -0.453 120.780 121.223 0.016 0.000 2.089 150 L HA -0.200 4.140 4.340 -0.000 0.000 0.213 150 L C 2.484 179.364 176.870 0.018 0.000 1.079 150 L CA 2.574 57.447 54.840 0.056 0.000 0.758 150 L CB -0.467 41.627 42.059 0.057 0.000 0.891 150 L HN 0.357 nan 8.230 nan 0.000 0.433 151 A N -2.042 120.739 122.820 -0.064 0.000 1.975 151 A HA -0.075 4.244 4.320 -0.000 0.000 0.215 151 A C 2.316 179.903 177.584 0.004 0.000 1.170 151 A CA 0.971 52.960 52.037 -0.080 0.000 0.656 151 A CB -1.210 17.683 19.000 -0.178 0.000 0.821 151 A HN 0.601 nan 8.150 nan 0.000 0.449 152 C N -0.199 119.075 119.300 -0.044 0.000 2.388 152 C HA -0.147 4.313 4.460 -0.000 0.000 0.277 152 C C 2.708 177.739 174.990 0.068 0.000 1.210 152 C CA 1.578 60.604 59.018 0.013 0.000 1.743 152 C CB -0.917 26.836 27.740 0.021 0.000 2.047 152 C HN 0.713 nan 8.230 nan 0.000 0.458 153 K N -0.626 119.817 120.400 0.072 0.000 2.074 153 K HA -0.250 4.070 4.320 -0.000 0.000 0.209 153 K C 2.061 178.712 176.600 0.085 0.000 1.048 153 K CA 2.005 58.336 56.287 0.074 0.000 0.926 153 K CB -0.523 32.026 32.500 0.081 0.000 0.713 153 K HN 0.646 nan 8.250 nan 0.000 0.444 154 Y N 1.691 121.974 120.300 -0.028 0.000 2.224 154 Y HA -0.192 4.357 4.550 -0.000 0.000 0.289 154 Y C 1.639 177.523 175.900 -0.026 0.000 1.146 154 Y CA 1.861 59.938 58.100 -0.039 0.000 1.182 154 Y CB -0.026 38.401 38.460 -0.055 0.000 0.983 154 Y HN 0.238 nan 8.280 nan 0.000 0.524 155 N N 0.052 118.867 118.700 0.192 0.000 2.463 155 N HA 0.049 4.788 4.740 -0.000 0.000 0.181 155 N C 0.864 176.399 175.510 0.043 0.000 1.078 155 N CA 1.040 54.159 53.050 0.114 0.000 0.902 155 N CB -0.425 38.136 38.487 0.124 0.000 0.970 155 N HN 0.364 nan 8.380 nan 0.000 0.451 156 G N 1.809 110.627 108.800 0.031 0.000 2.352 156 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.283 156 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.283 156 G C 0.416 175.332 174.900 0.026 0.000 0.946 156 G CA 0.329 45.438 45.100 0.015 0.000 1.317 156 G HN 0.182 nan 8.290 nan 0.000 0.478 157 K N 0.288 120.716 120.400 0.046 0.000 2.501 157 K HA 0.219 4.539 4.320 -0.000 0.000 0.204 157 K C 0.677 177.307 176.600 0.050 0.000 1.067 157 K CA 0.061 56.377 56.287 0.048 0.000 1.060 157 K CB 0.696 33.236 32.500 0.066 0.000 0.873 157 K HN 0.390 nan 8.250 nan 0.000 0.540 158 D N 1.587 122.015 120.400 0.046 0.000 3.076 158 D HA -0.159 4.480 4.640 -0.000 0.000 0.218 158 D C -0.605 175.732 176.300 0.061 0.000 1.156 158 D CA 1.074 55.100 54.000 0.043 0.000 0.921 158 D CB -0.586 40.231 40.800 0.029 0.000 1.113 158 D HN 0.377 nan 8.370 nan 0.000 0.418 159 E N -0.456 119.799 120.200 0.092 0.000 2.349 159 E HA 0.451 4.800 4.350 -0.000 0.000 0.265 159 E C 0.530 177.208 176.600 0.130 0.000 1.064 159 E CA -0.508 55.970 56.400 0.131 0.000 0.886 159 E CB 1.548 31.385 29.700 0.228 0.000 1.036 159 E HN 0.175 nan 8.360 nan 0.000 0.413 160 V N -1.413 118.582 119.914 0.136 0.000 3.155 160 V HA 0.648 4.768 4.120 -0.000 0.000 0.313 160 V C -0.864 175.310 176.094 0.133 0.000 1.162 160 V CA -0.992 61.370 62.300 0.103 0.000 1.048 160 V CB 1.854 33.719 31.823 0.070 0.000 1.092 160 V HN 0.837 nan 8.190 nan 0.000 0.447 161 C N 2.259 121.594 119.300 0.059 0.000 2.441 161 C HA 0.810 5.269 4.460 -0.000 0.000 0.318 161 C C -0.768 174.208 174.990 -0.023 0.000 1.222 161 C CA -0.377 58.665 59.018 0.041 0.000 1.474 161 C CB 0.197 27.913 27.740 -0.039 0.000 2.125 161 C HN 0.880 nan 8.230 nan 0.000 0.479 162 L N 5.268 126.494 121.223 0.006 0.000 2.272 162 L HA 0.473 4.812 4.340 -0.000 0.000 0.289 162 L C 0.515 177.346 176.870 -0.065 0.000 1.032 162 L CA 0.655 55.478 54.840 -0.029 0.000 0.810 162 L CB 1.714 43.779 42.059 0.009 0.000 1.205 162 L HN 0.720 nan 8.230 nan 0.000 0.422 163 T N 4.850 119.350 114.554 -0.090 0.000 2.821 163 T HA 0.568 4.917 4.350 -0.000 0.000 0.307 163 T C -0.143 174.564 174.700 0.011 0.000 1.034 163 T CA -0.452 61.618 62.100 -0.050 0.000 0.953 163 T CB 0.373 69.216 68.868 -0.043 0.000 0.968 163 T HN 0.098 nan 8.240 nan 0.000 0.462 164 L N 4.464 125.634 121.223 -0.088 0.000 2.334 164 L HA 0.631 4.971 4.340 -0.000 0.000 0.277 164 L C -0.300 176.526 176.870 -0.074 0.000 1.075 164 L CA -0.572 54.173 54.840 -0.158 0.000 0.804 164 L CB 0.331 42.228 42.059 -0.269 0.000 1.174 164 L HN 0.670 nan 8.230 nan 0.000 0.438 165 Y N -0.146 120.074 120.300 -0.134 0.000 2.625 165 Y HA 0.859 5.409 4.550 -0.000 0.000 0.338 165 Y C 0.094 175.878 175.900 -0.194 0.000 1.123 165 Y CA -1.586 56.402 58.100 -0.187 0.000 1.046 165 Y CB 0.782 39.140 38.460 -0.169 0.000 1.299 165 Y HN 0.582 nan 8.280 nan 0.000 0.464 166 G N 0.289 109.041 108.800 -0.079 0.000 2.537 166 G HA2 0.233 4.193 3.960 -0.000 0.000 0.273 166 G HA3 0.233 4.193 3.960 -0.000 0.000 0.273 166 G C 0.247 175.082 174.900 -0.108 0.000 1.189 166 G CA -0.142 44.872 45.100 -0.144 0.000 0.881 166 G HN 0.918 nan 8.290 nan 0.000 0.535 167 D N 0.053 120.317 120.400 -0.227 0.000 2.219 167 D HA -0.101 4.539 4.640 -0.000 0.000 0.205 167 D C 2.037 178.234 176.300 -0.171 0.000 0.970 167 D CA 1.075 54.832 54.000 -0.405 0.000 0.851 167 D CB -0.374 40.142 40.800 -0.473 0.000 0.943 167 D HN 0.486 nan 8.370 nan 0.000 0.488 168 G N 0.736 109.499 108.800 -0.061 0.000 2.471 168 G HA2 0.009 3.968 3.960 -0.000 0.000 0.219 168 G HA3 0.009 3.968 3.960 -0.000 0.000 0.219 168 G C 1.566 176.473 174.900 0.012 0.000 1.125 168 G CA 0.622 45.725 45.100 0.005 0.000 0.775 168 G HN 0.477 nan 8.290 nan 0.000 0.548 169 A N 0.273 123.094 122.820 0.002 0.000 2.307 169 A HA 0.676 4.996 4.320 -0.000 0.000 0.218 169 A C 2.256 179.803 177.584 -0.062 0.000 1.228 169 A CA 1.008 53.032 52.037 -0.022 0.000 0.857 169 A CB -0.065 18.914 19.000 -0.035 0.000 0.897 169 A HN 0.472 nan 8.150 nan 0.000 0.495 170 A N 0.286 123.110 122.820 0.007 0.000 2.209 170 A HA -0.014 4.306 4.320 -0.000 0.000 0.212 170 A C 1.074 178.690 177.584 0.054 0.000 1.158 170 A CA 0.897 52.953 52.037 0.031 0.000 0.742 170 A CB -0.205 18.873 19.000 0.131 0.000 0.790 170 A HN 0.468 nan 8.150 nan 0.000 0.472 171 N N 0.067 118.812 118.700 0.075 0.000 2.351 171 N HA 0.072 4.812 4.740 -0.000 0.000 0.254 171 N C -0.543 175.020 175.510 0.089 0.000 1.241 171 N CA -0.056 53.085 53.050 0.152 0.000 0.883 171 N CB 0.533 39.093 38.487 0.122 0.000 1.202 171 N HN 0.387 nan 8.380 nan 0.000 0.512 172 Q N 0.000 119.810 119.800 0.016 0.000 2.288 172 Q HA 0.258 4.598 4.340 -0.000 0.000 0.254 172 Q C 1.207 177.220 176.000 0.022 0.000 0.932 172 Q CA -0.141 55.649 55.803 -0.023 0.000 0.902 172 Q CB 1.700 30.373 28.738 -0.107 0.000 1.203 172 Q HN 0.292 nan 8.270 nan 0.000 0.415 173 G N 2.378 111.185 108.800 0.011 0.000 2.402 173 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.216 173 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.216 173 G C 1.138 176.047 174.900 0.016 0.000 1.162 173 G CA 0.789 45.908 45.100 0.031 0.000 0.777 173 G HN 0.738 nan 8.290 nan 0.000 0.539 174 Q N 0.002 119.772 119.800 -0.050 0.000 2.234 174 Q HA -0.020 4.320 4.340 -0.000 0.000 0.206 174 Q C 2.379 178.262 176.000 -0.194 0.000 0.980 174 Q CA 0.958 56.706 55.803 -0.091 0.000 0.869 174 Q CB -0.487 28.195 28.738 -0.093 0.000 0.912 174 Q HN 0.480 nan 8.270 nan 0.000 0.436 175 I N 0.236 120.622 120.570 -0.306 0.000 2.208 175 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 175 I C 1.714 177.280 176.117 -0.919 0.000 1.097 175 I CA 1.499 62.385 61.300 -0.691 0.000 1.363 175 I CB -0.237 37.234 38.000 -0.881 0.000 1.051 175 I HN 0.157 nan 8.210 nan 0.000 0.413 176 F N 0.859 120.504 119.950 -0.509 0.000 2.456 176 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 176 F C 2.379 178.083 175.800 -0.161 0.000 1.104 176 F CA 0.831 58.652 58.000 -0.299 0.000 1.435 176 F CB -0.318 38.627 39.000 -0.092 0.000 1.078 176 F HN 0.065 nan 8.300 nan 0.000 0.546 177 E N 0.124 120.320 120.200 -0.006 0.000 2.150 177 E HA -0.144 4.205 4.350 -0.000 0.000 0.193 177 E C 2.382 178.944 176.600 -0.064 0.000 0.985 177 E CA 0.931 57.321 56.400 -0.017 0.000 0.814 177 E CB -0.241 29.443 29.700 -0.027 0.000 0.752 177 E HN 0.370 nan 8.360 nan 0.000 0.466 178 A N 0.594 123.322 122.820 -0.153 0.000 1.968 178 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 178 A C 1.681 179.266 177.584 0.002 0.000 1.169 178 A CA 0.890 52.880 52.037 -0.077 0.000 0.638 178 A CB -0.502 18.453 19.000 -0.074 0.000 0.812 178 A HN 0.183 nan 8.150 nan 0.000 0.446 179 Y N 0.521 120.684 120.300 -0.228 0.000 2.097 179 Y HA -0.230 4.320 4.550 -0.000 0.000 0.282 179 Y C 2.456 178.425 175.900 0.115 0.000 1.152 179 Y CA 1.200 59.156 58.100 -0.240 0.000 1.136 179 Y CB -1.195 37.032 38.460 -0.388 0.000 0.975 179 Y HN 0.547 nan 8.280 nan 0.000 0.498 180 N N 0.036 118.939 118.700 0.339 0.000 2.025 180 N HA -0.212 4.528 4.740 -0.000 0.000 0.194 180 N C 1.792 177.259 175.510 -0.071 0.000 1.044 180 N CA 2.011 55.200 53.050 0.231 0.000 0.851 180 N CB -0.480 38.100 38.487 0.154 0.000 1.036 180 N HN 0.288 nan 8.380 nan 0.000 0.422 181 M N -0.394 119.083 119.600 -0.205 0.000 2.149 181 M HA -0.114 4.366 4.480 -0.000 0.000 0.261 181 M C 2.124 178.160 176.300 -0.441 0.000 1.064 181 M CA 1.713 56.652 55.300 -0.602 0.000 1.102 181 M CB -0.275 31.915 32.600 -0.684 0.000 1.369 181 M HN 0.396 nan 8.290 nan 0.000 0.408 182 A N 0.163 122.971 122.820 -0.020 0.000 1.873 182 A HA -0.063 4.257 4.320 -0.000 0.000 0.215 182 A C 2.331 180.014 177.584 0.164 0.000 1.186 182 A CA 1.857 53.998 52.037 0.173 0.000 0.616 182 A CB -1.052 18.207 19.000 0.432 0.000 0.823 182 A HN 0.494 nan 8.150 nan 0.000 0.442 183 A N -0.371 122.567 122.820 0.196 0.000 1.859 183 A HA -0.146 4.173 4.320 -0.000 0.000 0.217 183 A C 2.183 179.785 177.584 0.030 0.000 1.198 183 A CA 1.863 54.002 52.037 0.170 0.000 0.629 183 A CB -0.872 18.276 19.000 0.247 0.000 0.830 183 A HN 0.666 nan 8.150 nan 0.000 0.446 184 L N -1.580 119.569 121.223 -0.124 0.000 2.043 184 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 184 L C 1.929 178.797 176.870 -0.003 0.000 1.075 184 L CA 1.768 56.497 54.840 -0.184 0.000 0.752 184 L CB -0.295 41.513 42.059 -0.418 0.000 0.891 184 L HN 0.663 nan 8.230 nan 0.000 0.432 185 W N -0.177 121.160 121.300 0.062 0.000 3.278 185 W HA 0.235 4.895 4.660 -0.000 0.000 0.308 185 W C 0.471 177.025 176.519 0.058 0.000 1.253 185 W CA -0.517 56.860 57.345 0.053 0.000 1.759 185 W CB -0.753 28.740 29.460 0.055 0.000 1.093 185 W HN 0.082 nan 8.180 nan 0.000 0.648 186 K N 0.788 121.329 120.400 0.235 0.000 3.653 186 K HA -0.208 4.112 4.320 -0.000 0.000 0.275 186 K C -0.236 176.472 176.600 0.180 0.000 0.962 186 K CA 0.271 56.664 56.287 0.178 0.000 0.773 186 K CB -1.978 30.599 32.500 0.128 0.000 1.463 186 K HN 0.128 nan 8.250 nan 0.000 0.450 187 L N 1.875 123.218 121.223 0.200 0.000 2.371 187 L HA 0.228 4.567 4.340 -0.000 0.000 0.272 187 L C -1.189 175.745 176.870 0.108 0.000 1.124 187 L CA -2.013 52.922 54.840 0.159 0.000 0.816 187 L CB 0.338 42.500 42.059 0.173 0.000 1.129 187 L HN 0.057 nan 8.230 nan 0.000 0.448 188 P HA -0.002 nan 4.420 nan 0.000 0.235 188 P C -0.605 176.695 177.300 0.001 0.000 1.765 188 P CA -0.050 63.084 63.100 0.056 0.000 1.034 188 P CB -0.085 31.647 31.700 0.053 0.000 1.984 189 C N 4.284 123.552 119.300 -0.053 0.000 2.369 189 C HA 0.524 4.983 4.460 -0.000 0.000 0.322 189 C C 0.020 174.842 174.990 -0.280 0.000 1.258 189 C CA -0.912 57.952 59.018 -0.256 0.000 1.487 189 C CB -0.167 27.285 27.740 -0.479 0.000 2.165 189 C HN 0.351 nan 8.230 nan 0.000 0.483 190 I N 6.899 127.338 120.570 -0.217 0.000 2.310 190 I HA 0.274 4.443 4.170 -0.000 0.000 0.287 190 I C -0.578 175.478 176.117 -0.103 0.000 1.073 190 I CA -0.108 61.144 61.300 -0.079 0.000 1.216 190 I CB 0.182 38.183 38.000 0.001 0.000 1.415 190 I HN 0.547 nan 8.210 nan 0.000 0.480 191 F N 6.805 126.814 119.950 0.099 0.000 2.502 191 F HA 0.245 4.772 4.527 -0.000 0.000 0.371 191 F C 0.461 176.282 175.800 0.035 0.000 1.083 191 F CA -0.021 58.061 58.000 0.137 0.000 1.174 191 F CB 0.046 39.226 39.000 0.299 0.000 1.096 191 F HN 0.260 nan 8.300 nan 0.000 0.545 192 I N 3.757 124.370 120.570 0.071 0.000 2.354 192 I HA 0.216 4.386 4.170 -0.000 0.000 0.292 192 I C -0.546 175.327 176.117 -0.406 0.000 0.989 192 I CA -0.447 60.795 61.300 -0.096 0.000 1.188 192 I CB 1.446 39.398 38.000 -0.079 0.000 1.342 192 I HN 0.587 nan 8.210 nan 0.000 0.457 193 C N 6.677 125.708 119.300 -0.448 0.000 2.239 193 C HA 0.342 4.801 4.460 -0.000 0.000 0.325 193 C C 0.339 175.109 174.990 -0.368 0.000 1.231 193 C CA -0.554 58.042 59.018 -0.704 0.000 1.652 193 C CB -0.633 26.800 27.740 -0.512 0.000 2.284 193 C HN 0.742 nan 8.230 nan 0.000 0.499 194 E N 4.095 124.093 120.200 -0.337 0.000 2.003 194 E HA 0.088 4.438 4.350 -0.000 0.000 0.279 194 E C -0.233 176.250 176.600 -0.195 0.000 1.132 194 E CA 0.168 56.455 56.400 -0.188 0.000 0.888 194 E CB 0.266 29.890 29.700 -0.127 0.000 1.056 194 E HN 0.610 nan 8.360 nan 0.000 0.399 195 N N 3.514 122.128 118.700 -0.144 0.000 2.439 195 N HA 0.046 4.785 4.740 -0.000 0.000 0.249 195 N C -1.066 174.431 175.510 -0.023 0.000 1.003 195 N CA -0.788 52.194 53.050 -0.112 0.000 0.942 195 N CB 0.450 38.946 38.487 0.015 0.000 1.115 195 N HN 0.248 nan 8.380 nan 0.000 0.505 196 N N 3.820 122.499 118.700 -0.034 0.000 2.806 196 N HA 0.336 5.076 4.740 -0.000 0.000 0.315 196 N C -0.574 174.938 175.510 0.002 0.000 1.738 196 N CA -0.516 52.526 53.050 -0.014 0.000 0.993 196 N CB 0.141 38.579 38.487 -0.081 0.000 1.324 196 N HN 0.447 nan 8.380 nan 0.000 0.493 207 A N 0.493 123.347 122.820 0.057 0.000 2.026 207 A HA 0.758 5.078 4.320 -0.000 0.000 0.198 207 A C 0.688 178.315 177.584 0.070 0.000 1.390 207 A CA 0.700 52.774 52.037 0.061 0.000 0.915 207 A CB 0.520 19.561 19.000 0.068 0.000 0.974 207 A HN 0.653 nan 8.150 nan 0.000 0.477 208 A N -0.305 122.569 122.820 0.090 0.000 2.317 208 A HA 0.659 4.979 4.320 -0.000 0.000 0.327 208 A C 0.930 178.536 177.584 0.037 0.000 1.178 208 A CA 0.141 52.231 52.037 0.088 0.000 0.817 208 A CB 0.917 20.015 19.000 0.162 0.000 1.189 208 A HN 1.099 nan 8.150 nan 0.000 0.489 209 A N 1.400 124.230 122.820 0.018 0.000 2.216 209 A HA 0.362 4.681 4.320 -0.000 0.000 0.214 209 A C 1.043 178.607 177.584 -0.033 0.000 1.160 209 A CA 1.430 53.463 52.037 -0.007 0.000 0.725 209 A CB -0.277 18.716 19.000 -0.011 0.000 0.784 209 A HN 1.561 nan 8.150 nan 0.000 0.472 210 S N -1.229 114.440 115.700 -0.052 0.000 2.603 210 S HA 0.404 4.874 4.470 -0.000 0.000 0.274 210 S C 0.013 174.453 174.600 -0.267 0.000 1.168 210 S CA 0.225 58.352 58.200 -0.122 0.000 0.963 210 S CB 1.048 64.188 63.200 -0.100 0.000 1.078 210 S HN 0.553 nan 8.310 nan 0.000 0.477 211 T N 0.003 114.338 114.554 -0.366 0.000 3.228 211 T HA 0.352 4.702 4.350 -0.000 0.000 0.278 211 T C -0.596 173.682 174.700 -0.704 0.000 1.014 211 T CA -0.373 61.290 62.100 -0.728 0.000 0.904 211 T CB -0.161 68.510 68.868 -0.327 0.000 1.110 211 T HN 0.424 nan 8.240 nan 0.000 0.541 212 D N 1.772 121.893 120.400 -0.465 0.000 2.563 212 D HA 0.273 4.912 4.640 -0.000 0.000 0.222 212 D C 0.232 176.354 176.300 -0.296 0.000 1.145 212 D CA -0.475 53.363 54.000 -0.271 0.000 1.001 212 D CB 0.180 40.825 40.800 -0.259 0.000 1.049 212 D HN 0.270 nan 8.370 nan 0.000 0.515 213 Y N 0.483 120.812 120.300 0.049 0.000 2.224 213 Y HA -0.252 4.297 4.550 -0.000 0.000 0.289 213 Y C 2.162 178.051 175.900 -0.019 0.000 1.146 213 Y CA 0.852 58.968 58.100 0.027 0.000 1.182 213 Y CB -0.817 37.682 38.460 0.066 0.000 0.983 213 Y HN 0.452 nan 8.280 nan 0.000 0.524 214 Y N -0.395 119.913 120.300 0.014 0.000 2.403 214 Y HA -0.023 4.527 4.550 -0.000 0.000 0.291 214 Y C 1.672 177.433 175.900 -0.231 0.000 1.143 214 Y CA 0.434 58.490 58.100 -0.074 0.000 1.257 214 Y CB -0.899 37.532 38.460 -0.050 0.000 0.984 214 Y HN -0.053 nan 8.280 nan 0.000 0.550 215 K N -0.047 119.835 120.400 -0.864 0.000 2.262 215 K HA 0.042 4.361 4.320 -0.000 0.000 0.200 215 K C 2.006 178.172 176.600 -0.724 0.000 1.049 215 K CA 0.077 55.711 56.287 -1.087 0.000 0.979 215 K CB 0.044 31.917 32.500 -1.045 0.000 0.773 215 K HN 0.077 nan 8.250 nan 0.000 0.474 216 R N 0.341 120.588 120.500 -0.420 0.000 2.226 216 R HA -0.111 4.229 4.340 -0.000 0.000 0.246 216 R C 1.954 178.019 176.300 -0.393 0.000 1.161 216 R CA 1.232 57.185 56.100 -0.245 0.000 0.997 216 R CB -0.924 29.342 30.300 -0.057 0.000 0.870 216 R HN 0.303 nan 8.270 nan 0.000 0.465 217 G N 0.275 108.669 108.800 -0.677 0.000 2.776 217 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.209 217 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.209 217 G C 0.391 174.765 174.900 -0.877 0.000 1.145 217 G CA 0.708 45.159 45.100 -1.082 0.000 0.791 217 G HN 0.315 nan 8.290 nan 0.000 0.530 218 D N 0.131 120.213 120.400 -0.530 0.000 4.566 218 D HA -0.305 4.335 4.640 -0.000 0.000 0.168 218 D C 1.483 177.704 176.300 -0.131 0.000 0.658 218 D CA 2.349 56.151 54.000 -0.330 0.000 1.285 218 D CB -1.686 38.867 40.800 -0.412 0.000 0.770 218 D HN 0.519 nan 8.370 nan 0.000 0.517 219 F N 0.616 120.590 119.950 0.039 0.000 2.558 219 F HA 0.395 4.922 4.527 -0.000 0.000 0.298 219 F C 1.295 177.117 175.800 0.037 0.000 1.119 219 F CA -0.161 57.862 58.000 0.039 0.000 1.451 219 F CB -0.456 38.559 39.000 0.024 0.000 1.091 219 F HN 0.068 nan 8.300 nan 0.000 0.563 220 I N 4.300 124.814 120.570 -0.094 0.000 2.371 220 I HA 0.215 4.385 4.170 -0.000 0.000 0.290 220 I C -1.999 174.141 176.117 0.037 0.000 1.028 220 I CA -2.217 59.097 61.300 0.023 0.000 1.345 220 I CB 0.775 38.688 38.000 -0.146 0.000 1.407 220 I HN -0.205 nan 8.210 nan 0.000 0.501 221 P HA 0.143 nan 4.420 nan 0.000 0.269 221 P C -0.233 177.116 177.300 0.081 0.000 1.215 221 P CA 0.003 63.159 63.100 0.093 0.000 0.780 221 P CB 0.864 32.566 31.700 0.004 0.000 0.898 222 G N 1.132 110.036 108.800 0.173 0.000 2.690 222 G HA2 0.684 4.644 3.960 -0.000 0.000 0.291 222 G HA3 0.684 4.644 3.960 -0.000 0.000 0.291 222 G C -1.296 173.755 174.900 0.251 0.000 1.403 222 G CA -0.925 44.264 45.100 0.148 0.000 0.864 222 G HN 0.612 nan 8.290 nan 0.000 0.480 223 L N -1.719 119.597 121.223 0.154 0.000 2.350 223 L HA 0.935 5.275 4.340 -0.000 0.000 0.260 223 L C -0.470 176.306 176.870 -0.157 0.000 1.015 223 L CA -1.375 53.476 54.840 0.019 0.000 0.821 223 L CB 2.502 44.488 42.059 -0.122 0.000 1.370 223 L HN 0.577 nan 8.230 nan 0.000 0.416 224 R N 1.644 121.851 120.500 -0.488 0.000 2.343 224 R HA 0.788 5.127 4.340 -0.000 0.000 0.320 224 R C -1.648 174.479 176.300 -0.289 0.000 0.956 224 R CA -0.445 55.343 56.100 -0.521 0.000 0.836 224 R CB 1.851 31.553 30.300 -0.996 0.000 1.151 224 R HN 0.676 nan 8.270 nan 0.000 0.450 225 V N 2.514 122.322 119.914 -0.176 0.000 2.919 225 V HA 0.234 4.354 4.120 -0.000 0.000 0.316 225 V C -0.620 175.423 176.094 -0.086 0.000 1.077 225 V CA -0.882 61.345 62.300 -0.121 0.000 0.977 225 V CB 1.960 33.729 31.823 -0.089 0.000 1.039 225 V HN 0.783 nan 8.190 nan 0.000 0.441 226 D N 1.763 122.122 120.400 -0.068 0.000 2.339 226 D HA 0.332 4.972 4.640 -0.000 0.000 0.241 226 D C 0.919 177.196 176.300 -0.038 0.000 1.183 226 D CA 0.100 54.072 54.000 -0.045 0.000 0.859 226 D CB 1.321 42.098 40.800 -0.039 0.000 1.067 226 D HN 0.670 nan 8.370 nan 0.000 0.484 227 G N 3.393 112.177 108.800 -0.027 0.000 3.233 227 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.227 227 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.227 227 G C 0.937 175.822 174.900 -0.025 0.000 1.175 227 G CA -0.135 44.947 45.100 -0.030 0.000 0.781 227 G HN 0.440 nan 8.290 nan 0.000 0.542 228 M N 0.211 119.801 119.600 -0.016 0.000 2.465 228 M HA 0.200 4.680 4.480 -0.000 0.000 0.249 228 M C -0.044 176.238 176.300 -0.030 0.000 1.130 228 M CA 0.093 55.386 55.300 -0.012 0.000 1.067 228 M CB 0.216 32.820 32.600 0.006 0.000 1.394 228 M HN 0.022 nan 8.290 nan 0.000 0.483 229 D N 1.325 121.702 120.400 -0.039 0.000 2.473 229 D HA 0.144 4.784 4.640 -0.000 0.000 0.226 229 D C 0.996 177.258 176.300 -0.062 0.000 1.089 229 D CA -0.194 53.778 54.000 -0.047 0.000 0.883 229 D CB 1.152 41.930 40.800 -0.038 0.000 1.029 229 D HN 0.091 nan 8.370 nan 0.000 0.517 230 I N 4.300 124.824 120.570 -0.076 0.000 2.290 230 I HA -0.284 3.886 4.170 -0.000 0.000 0.253 230 I C 1.490 177.548 176.117 -0.097 0.000 1.112 230 I CA 1.730 62.964 61.300 -0.110 0.000 1.377 230 I CB 0.104 38.036 38.000 -0.113 0.000 1.060 230 I HN 0.520 nan 8.210 nan 0.000 0.428 231 L N -1.096 120.095 121.223 -0.053 0.000 2.240 231 L HA -0.167 4.173 4.340 -0.000 0.000 0.211 231 L C 2.568 179.436 176.870 -0.003 0.000 1.106 231 L CA 0.779 55.612 54.840 -0.011 0.000 0.793 231 L CB -0.630 41.428 42.059 -0.002 0.000 0.927 231 L HN 0.364 nan 8.230 nan 0.000 0.446 232 C N -0.889 118.398 119.300 -0.021 0.000 2.446 232 C HA -0.101 4.358 4.460 -0.000 0.000 0.277 232 C C 2.807 177.779 174.990 -0.030 0.000 1.275 232 C CA 0.402 59.406 59.018 -0.024 0.000 1.727 232 C CB -0.262 27.456 27.740 -0.036 0.000 2.010 232 C HN 0.313 nan 8.230 nan 0.000 0.486 233 V N 0.849 120.735 119.914 -0.045 0.000 2.295 233 V HA -0.214 3.906 4.120 -0.000 0.000 0.246 233 V C 2.637 178.712 176.094 -0.032 0.000 1.049 233 V CA 2.150 64.422 62.300 -0.046 0.000 1.024 233 V CB -0.758 31.024 31.823 -0.068 0.000 0.648 233 V HN 0.505 nan 8.190 nan 0.000 0.447 234 R N -0.223 120.247 120.500 -0.050 0.000 2.083 234 R HA -0.196 4.144 4.340 -0.000 0.000 0.237 234 R C 2.361 178.679 176.300 0.029 0.000 1.137 234 R CA 1.769 57.852 56.100 -0.029 0.000 0.951 234 R CB -0.168 30.104 30.300 -0.046 0.000 0.851 234 R HN 0.446 nan 8.270 nan 0.000 0.434 235 E N 0.364 120.585 120.200 0.036 0.000 2.047 235 E HA -0.129 4.220 4.350 -0.000 0.000 0.191 235 E C 1.915 178.569 176.600 0.091 0.000 0.987 235 E CA 1.324 57.764 56.400 0.067 0.000 0.799 235 E CB -0.438 29.292 29.700 0.051 0.000 0.752 235 E HN 0.451 nan 8.360 nan 0.000 0.449 236 A N 0.580 123.426 122.820 0.044 0.000 1.917 236 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 236 A C 2.458 180.126 177.584 0.141 0.000 1.182 236 A CA 2.428 54.491 52.037 0.044 0.000 0.633 236 A CB -0.984 18.005 19.000 -0.018 0.000 0.819 236 A HN 0.287 nan 8.150 nan 0.000 0.448 237 T N -0.556 114.056 114.554 0.096 0.000 2.857 237 T HA -0.079 4.271 4.350 -0.000 0.000 0.266 237 T C 2.011 176.784 174.700 0.120 0.000 1.048 237 T CA 1.229 63.387 62.100 0.097 0.000 1.139 237 T CB -0.197 68.702 68.868 0.053 0.000 0.874 237 T HN 0.502 nan 8.240 nan 0.000 0.455 238 R N 0.092 120.666 120.500 0.124 0.000 2.092 238 R HA 0.013 4.353 4.340 -0.000 0.000 0.231 238 R C 2.201 178.591 176.300 0.149 0.000 1.119 238 R CA 1.011 57.180 56.100 0.116 0.000 0.970 238 R CB -0.564 29.799 30.300 0.105 0.000 0.864 238 R HN 0.398 nan 8.270 nan 0.000 0.440 239 F N 1.835 121.817 119.950 0.053 0.000 2.113 239 F HA -0.106 4.421 4.527 -0.000 0.000 0.297 239 F C 2.348 178.205 175.800 0.096 0.000 1.103 239 F CA 1.213 59.255 58.000 0.070 0.000 1.248 239 F CB -0.435 38.597 39.000 0.053 0.000 0.999 239 F HN -0.035 nan 8.300 nan 0.000 0.475 240 A N 0.790 123.835 122.820 0.374 0.000 1.865 240 A HA -0.148 4.171 4.320 -0.000 0.000 0.217 240 A C 2.435 180.095 177.584 0.126 0.000 1.191 240 A CA 2.300 54.477 52.037 0.233 0.000 0.623 240 A CB -1.713 17.397 19.000 0.184 0.000 0.826 240 A HN 0.554 nan 8.150 nan 0.000 0.444 241 A N -0.477 122.402 122.820 0.097 0.000 1.972 241 A HA 0.191 4.510 4.320 -0.000 0.000 0.219 241 A C 2.469 180.076 177.584 0.038 0.000 1.169 241 A CA 2.045 54.124 52.037 0.070 0.000 0.635 241 A CB -0.958 18.079 19.000 0.061 0.000 0.810 241 A HN 1.059 nan 8.150 nan 0.000 0.446 242 A N -1.025 121.792 122.820 -0.004 0.000 1.845 242 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 242 A C 2.112 179.655 177.584 -0.068 0.000 1.195 242 A CA 1.699 53.698 52.037 -0.063 0.000 0.616 242 A CB -1.110 17.809 19.000 -0.134 0.000 0.832 242 A HN 0.730 nan 8.150 nan 0.000 0.443 243 Y N 0.090 120.233 120.300 -0.262 0.000 2.102 243 Y HA -0.367 4.183 4.550 -0.000 0.000 0.280 243 Y C 2.649 178.504 175.900 -0.075 0.000 1.178 243 Y CA 1.858 59.836 58.100 -0.204 0.000 1.146 243 Y CB -0.796 37.544 38.460 -0.201 0.000 0.968 243 Y HN 0.390 nan 8.280 nan 0.000 0.504 244 C N 0.088 119.497 119.300 0.182 0.000 2.466 244 C HA -0.091 4.369 4.460 -0.000 0.000 0.278 244 C C 2.757 177.765 174.990 0.030 0.000 1.288 244 C CA 1.055 60.153 59.018 0.133 0.000 1.722 244 C CB -1.071 26.754 27.740 0.142 0.000 2.017 244 C HN 0.533 nan 8.230 nan 0.000 0.488 245 R N 1.311 121.820 120.500 0.015 0.000 2.096 245 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 245 R C 2.279 178.562 176.300 -0.029 0.000 1.127 245 R CA 1.900 58.001 56.100 0.001 0.000 0.968 245 R CB -0.459 29.843 30.300 0.003 0.000 0.861 245 R HN 0.697 nan 8.270 nan 0.000 0.440 246 S N -0.782 114.875 115.700 -0.071 0.000 2.507 246 S HA 0.011 4.480 4.470 -0.000 0.000 0.235 246 S C 1.321 175.863 174.600 -0.097 0.000 0.988 246 S CA 0.691 58.835 58.200 -0.093 0.000 0.944 246 S CB 0.302 63.416 63.200 -0.142 0.000 0.762 246 S HN 0.531 nan 8.310 nan 0.000 0.526 247 G N 1.426 110.171 108.800 -0.091 0.000 2.142 247 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.225 247 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.225 247 G C 0.466 175.301 174.900 -0.107 0.000 1.015 247 G CA 0.192 45.254 45.100 -0.064 0.000 0.716 247 G HN 0.482 nan 8.290 nan 0.000 0.508 248 K N 0.403 120.654 120.400 -0.248 0.000 2.555 248 K HA 0.309 4.629 4.320 -0.000 0.000 0.193 248 K C 1.702 178.274 176.600 -0.047 0.000 1.032 248 K CA 0.756 56.842 56.287 -0.334 0.000 1.004 248 K CB -0.004 31.881 32.500 -1.025 0.000 0.804 248 K HN 1.616 nan 8.250 nan 0.000 0.496 249 G N 2.219 111.056 108.800 0.062 0.000 2.681 249 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.220 249 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.220 249 G C -2.800 172.287 174.900 0.311 0.000 1.353 249 G CA -0.884 44.328 45.100 0.186 0.000 0.872 249 G HN -0.018 nan 8.290 nan 0.000 0.557 250 P HA 0.504 nan 4.420 nan 0.000 0.271 250 P C -0.168 177.306 177.300 0.289 0.000 1.233 250 P CA 0.178 63.457 63.100 0.298 0.000 0.789 250 P CB 1.101 33.050 31.700 0.416 0.000 0.951 251 I N -0.323 120.370 120.570 0.204 0.000 2.827 251 I HA 0.317 4.487 4.170 -0.000 0.000 0.298 251 I C -1.431 174.786 176.117 0.167 0.000 1.235 251 I CA -1.280 60.055 61.300 0.058 0.000 1.021 251 I CB 1.834 39.714 38.000 -0.199 0.000 1.259 251 I HN 0.034 nan 8.210 nan 0.000 0.427 252 L N 6.503 127.787 121.223 0.101 0.000 2.379 252 L HA 0.596 4.935 4.340 -0.000 0.000 0.269 252 L C -0.412 176.517 176.870 0.097 0.000 1.084 252 L CA 0.008 54.925 54.840 0.128 0.000 0.802 252 L CB 1.499 43.572 42.059 0.023 0.000 1.175 252 L HN 0.605 nan 8.230 nan 0.000 0.448 253 M N 2.660 122.315 119.600 0.092 0.000 2.271 253 M HA 0.347 4.827 4.480 -0.000 0.000 0.285 253 M C -1.302 175.011 176.300 0.022 0.000 1.059 253 M CA -0.373 54.957 55.300 0.049 0.000 0.940 253 M CB 1.689 34.310 32.600 0.035 0.000 1.636 253 M HN 0.619 nan 8.290 nan 0.000 0.460 254 E N 4.739 124.955 120.200 0.025 0.000 2.145 254 E HA 0.365 4.714 4.350 -0.000 0.000 0.270 254 E C -1.824 174.758 176.600 -0.030 0.000 0.906 254 E CA -0.713 55.696 56.400 0.015 0.000 0.761 254 E CB 1.279 31.060 29.700 0.135 0.000 1.116 254 E HN 0.569 nan 8.360 nan 0.000 0.408 255 L N 4.890 126.085 121.223 -0.047 0.000 2.272 255 L HA 0.227 4.567 4.340 -0.000 0.000 0.284 255 L C 0.014 176.868 176.870 -0.026 0.000 1.045 255 L CA -0.050 54.764 54.840 -0.043 0.000 0.842 255 L CB 1.076 43.108 42.059 -0.045 0.000 1.224 255 L HN 0.580 nan 8.230 nan 0.000 0.430 256 Q N 1.949 121.742 119.800 -0.010 0.000 2.281 256 Q HA 0.301 4.641 4.340 -0.000 0.000 0.267 256 Q C 0.221 176.237 176.000 0.027 0.000 1.053 256 Q CA 0.348 56.164 55.803 0.021 0.000 0.905 256 Q CB 1.101 29.851 28.738 0.019 0.000 1.195 256 Q HN 0.636 nan 8.270 nan 0.000 0.398 257 T N 1.631 116.215 114.554 0.051 0.000 2.618 257 T HA 0.545 4.894 4.350 -0.000 0.000 0.286 257 T C -2.212 172.593 174.700 0.174 0.000 1.027 257 T CA -0.473 61.670 62.100 0.072 0.000 1.063 257 T CB 1.031 69.906 68.868 0.011 0.000 1.440 257 T HN 0.516 nan 8.240 nan 0.000 0.505 258 Y N 2.009 122.315 120.300 0.011 0.000 2.274 258 Y HA 0.434 4.984 4.550 -0.000 0.000 0.323 258 Y C -0.280 175.657 175.900 0.062 0.000 1.171 258 Y CA -0.868 57.267 58.100 0.059 0.000 1.163 258 Y CB 0.873 39.392 38.460 0.100 0.000 1.183 258 Y HN 0.771 nan 8.280 nan 0.000 0.424 259 R N 2.978 123.312 120.500 -0.277 0.000 2.528 259 R HA 0.284 4.624 4.340 -0.000 0.000 0.271 259 R C -0.782 175.548 176.300 0.051 0.000 1.056 259 R CA -0.419 55.598 56.100 -0.137 0.000 1.117 259 R CB 0.715 30.956 30.300 -0.098 0.000 1.085 259 R HN 0.612 nan 8.270 nan 0.000 0.530 260 Y N -0.531 119.796 120.300 0.045 0.000 2.503 260 Y HA 0.192 4.742 4.550 -0.000 0.000 0.278 260 Y C 0.359 176.186 175.900 -0.121 0.000 1.111 260 Y CA -0.196 57.927 58.100 0.039 0.000 1.270 260 Y CB -0.400 38.120 38.460 0.100 0.000 1.063 260 Y HN 0.633 nan 8.280 nan 0.000 0.548 271 A N 1.149 124.013 122.820 0.072 0.000 2.541 271 A HA 0.452 4.772 4.320 -0.000 0.000 0.293 271 A C 0.555 178.243 177.584 0.174 0.000 1.307 271 A CA 0.589 52.699 52.037 0.121 0.000 0.978 271 A CB -0.893 18.161 19.000 0.091 0.000 1.111 271 A HN 1.340 nan 8.150 nan 0.000 0.535 272 Y N 3.045 123.344 120.300 -0.001 0.000 2.448 272 Y HA 0.025 4.575 4.550 -0.000 0.000 0.289 272 Y C 1.606 177.503 175.900 -0.005 0.000 1.114 272 Y CA 0.562 58.659 58.100 -0.006 0.000 1.235 272 Y CB -0.535 37.920 38.460 -0.007 0.000 1.045 272 Y HN 0.630 nan 8.280 nan 0.000 0.554 273 R N 0.398 121.307 120.500 0.680 0.000 2.332 273 R HA -0.138 4.201 4.340 -0.000 0.000 0.239 273 R C 1.625 177.908 176.300 -0.029 0.000 1.160 273 R CA 1.793 58.066 56.100 0.289 0.000 1.020 273 R CB -0.819 29.636 30.300 0.259 0.000 0.859 273 R HN 0.412 nan 8.270 nan 0.000 0.478 274 T N 0.263 114.799 114.554 -0.031 0.000 2.755 274 T HA 0.002 4.351 4.350 -0.000 0.000 0.251 274 T C 1.504 176.124 174.700 -0.133 0.000 1.044 274 T CA 0.637 62.710 62.100 -0.045 0.000 1.154 274 T CB -0.165 68.703 68.868 -0.000 0.000 0.866 274 T HN 0.082 nan 8.240 nan 0.000 0.416 275 R N 1.591 121.989 120.500 -0.170 0.000 2.246 275 R HA -0.179 4.161 4.340 -0.000 0.000 0.266 275 R C 2.390 178.522 176.300 -0.281 0.000 1.163 275 R CA 1.731 57.700 56.100 -0.220 0.000 0.992 275 R CB -0.500 29.657 30.300 -0.237 0.000 0.895 275 R HN 0.500 nan 8.270 nan 0.000 0.465 276 E N -0.071 119.891 120.200 -0.397 0.000 2.028 276 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 276 E C 1.970 178.450 176.600 -0.200 0.000 0.988 276 E CA 0.959 57.157 56.400 -0.336 0.000 0.799 276 E CB -0.105 29.350 29.700 -0.410 0.000 0.755 276 E HN 0.455 nan 8.360 nan 0.000 0.447 277 E N 0.748 120.861 120.200 -0.144 0.000 2.077 277 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 277 E C 2.267 178.774 176.600 -0.154 0.000 0.989 277 E CA 0.691 57.030 56.400 -0.101 0.000 0.800 277 E CB -0.071 29.624 29.700 -0.009 0.000 0.746 277 E HN 0.215 nan 8.360 nan 0.000 0.452 278 I N 0.939 121.445 120.570 -0.107 0.000 2.163 278 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 278 I C 2.718 178.657 176.117 -0.296 0.000 1.085 278 I CA 1.095 62.303 61.300 -0.153 0.000 1.347 278 I CB -0.270 37.663 38.000 -0.112 0.000 1.044 278 I HN 0.183 nan 8.210 nan 0.000 0.408 279 Q N 0.274 119.925 119.800 -0.248 0.000 2.124 279 Q HA -0.225 4.115 4.340 -0.000 0.000 0.202 279 Q C 2.016 177.900 176.000 -0.193 0.000 0.977 279 Q CA 1.319 56.987 55.803 -0.225 0.000 0.850 279 Q CB -0.373 28.256 28.738 -0.181 0.000 0.901 279 Q HN 0.498 nan 8.270 nan 0.000 0.429 280 E N 0.132 120.222 120.200 -0.184 0.000 2.012 280 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 280 E C 2.035 178.530 176.600 -0.176 0.000 1.007 280 E CA 1.534 57.840 56.400 -0.156 0.000 0.816 280 E CB 0.074 29.686 29.700 -0.146 0.000 0.762 280 E HN 0.124 nan 8.360 nan 0.000 0.451 281 V N 1.605 121.366 119.914 -0.255 0.000 2.392 281 V HA -0.267 3.853 4.120 -0.000 0.000 0.249 281 V C 2.732 178.721 176.094 -0.175 0.000 1.059 281 V CA 2.167 64.298 62.300 -0.282 0.000 1.051 281 V CB -0.685 30.790 31.823 -0.581 0.000 0.658 281 V HN 0.284 nan 8.190 nan 0.000 0.455 282 R N 0.601 120.981 120.500 -0.201 0.000 2.081 282 R HA -0.169 4.171 4.340 -0.000 0.000 0.235 282 R C 2.545 178.809 176.300 -0.060 0.000 1.131 282 R CA 1.980 58.009 56.100 -0.119 0.000 0.960 282 R CB -0.246 29.909 30.300 -0.242 0.000 0.856 282 R HN 0.691 nan 8.270 nan 0.000 0.436 283 S N -0.326 115.323 115.700 -0.084 0.000 2.425 283 S HA -0.038 4.432 4.470 -0.000 0.000 0.225 283 S C 1.845 176.420 174.600 -0.042 0.000 1.024 283 S CA 0.714 58.883 58.200 -0.051 0.000 0.951 283 S CB 0.057 63.225 63.200 -0.053 0.000 0.796 283 S HN 0.149 nan 8.310 nan 0.000 0.498 284 K N 2.253 122.617 120.400 -0.059 0.000 2.296 284 K HA 0.130 4.450 4.320 -0.000 0.000 0.200 284 K C 0.709 177.288 176.600 -0.034 0.000 1.048 284 K CA 0.905 57.163 56.287 -0.048 0.000 0.966 284 K CB 0.139 32.602 32.500 -0.061 0.000 0.754 284 K HN 0.536 nan 8.250 nan 0.000 0.466 285 S N -0.682 115.001 115.700 -0.028 0.000 2.586 285 S HA 0.040 4.509 4.470 -0.000 0.000 0.218 285 S C -0.930 173.689 174.600 0.031 0.000 0.761 285 S CA -0.940 57.257 58.200 -0.006 0.000 0.999 285 S CB -0.682 62.508 63.200 -0.015 0.000 1.634 285 S HN 0.219 nan 8.310 nan 0.000 0.482 286 D N 2.922 123.355 120.400 0.056 0.000 2.455 286 D HA 0.099 4.739 4.640 -0.000 0.000 0.241 286 D C -1.055 175.277 176.300 0.053 0.000 1.138 286 D CA -0.891 53.176 54.000 0.112 0.000 0.877 286 D CB 1.525 42.403 40.800 0.129 0.000 1.187 286 D HN 0.184 nan 8.370 nan 0.000 0.451 287 P HA -0.128 nan 4.420 nan 0.000 0.216 287 P C 1.848 179.139 177.300 -0.015 0.000 1.153 287 P CA 0.996 64.087 63.100 -0.015 0.000 0.848 287 P CB 0.288 31.954 31.700 -0.055 0.000 0.787 288 I N -0.693 119.866 120.570 -0.018 0.000 2.286 288 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 288 I C 2.890 179.049 176.117 0.070 0.000 1.104 288 I CA 1.178 62.468 61.300 -0.017 0.000 1.397 288 I CB -0.640 37.305 38.000 -0.092 0.000 1.072 288 I HN -0.107 nan 8.210 nan 0.000 0.417 289 M N 1.422 121.058 119.600 0.061 0.000 2.065 289 M HA -0.228 4.252 4.480 -0.000 0.000 0.259 289 M C 2.354 178.681 176.300 0.045 0.000 1.069 289 M CA 2.135 57.476 55.300 0.068 0.000 1.110 289 M CB -0.381 32.248 32.600 0.048 0.000 1.328 289 M HN 0.191 nan 8.290 nan 0.000 0.405 290 L N 0.607 121.843 121.223 0.022 0.000 2.189 290 L HA -0.220 4.120 4.340 -0.000 0.000 0.214 290 L C 2.509 179.364 176.870 -0.026 0.000 1.097 290 L CA 0.703 55.540 54.840 -0.005 0.000 0.764 290 L CB -0.932 41.118 42.059 -0.016 0.000 0.900 290 L HN 0.418 nan 8.230 nan 0.000 0.436 291 L N -0.390 120.837 121.223 0.006 0.000 2.168 291 L HA -0.075 4.264 4.340 -0.000 0.000 0.203 291 L C 2.498 179.376 176.870 0.013 0.000 1.078 291 L CA 1.459 56.297 54.840 -0.004 0.000 0.780 291 L CB -0.536 41.563 42.059 0.066 0.000 0.939 291 L HN 0.067 nan 8.230 nan 0.000 0.451 292 K N -0.133 120.322 120.400 0.091 0.000 2.001 292 K HA -0.241 4.079 4.320 -0.000 0.000 0.214 292 K C 1.683 178.260 176.600 -0.037 0.000 1.050 292 K CA 2.277 58.574 56.287 0.016 0.000 0.934 292 K CB -0.355 32.205 32.500 0.100 0.000 0.718 292 K HN 0.451 nan 8.250 nan 0.000 0.443 293 D N 0.176 120.570 120.400 -0.010 0.000 2.117 293 D HA -0.159 4.481 4.640 -0.000 0.000 0.197 293 D C 2.151 178.448 176.300 -0.005 0.000 0.987 293 D CA 1.043 55.039 54.000 -0.006 0.000 0.829 293 D CB -0.243 40.561 40.800 0.008 0.000 0.961 293 D HN 0.263 nan 8.370 nan 0.000 0.460 294 R N 0.017 120.490 120.500 -0.045 0.000 2.113 294 R HA -0.145 4.195 4.340 -0.000 0.000 0.244 294 R C 2.517 178.831 176.300 0.023 0.000 1.142 294 R CA 1.300 57.364 56.100 -0.060 0.000 0.953 294 R CB -0.161 29.888 30.300 -0.418 0.000 0.860 294 R HN 0.197 nan 8.270 nan 0.000 0.438 295 M N -0.107 119.461 119.600 -0.054 0.000 2.115 295 M HA -0.192 4.288 4.480 -0.000 0.000 0.258 295 M C 2.403 178.692 176.300 -0.020 0.000 1.071 295 M CA 1.712 56.980 55.300 -0.054 0.000 1.100 295 M CB -0.940 31.569 32.600 -0.152 0.000 1.292 295 M HN 0.042 nan 8.290 nan 0.000 0.415 296 V N 1.269 121.162 119.914 -0.035 0.000 2.220 296 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 296 V C 1.856 177.980 176.094 0.050 0.000 1.049 296 V CA 2.208 64.509 62.300 0.002 0.000 1.003 296 V CB -1.176 30.642 31.823 -0.010 0.000 0.634 296 V HN 0.553 nan 8.190 nan 0.000 0.444 297 N N 0.654 119.389 118.700 0.059 0.000 2.586 297 N HA -0.135 4.605 4.740 -0.000 0.000 0.191 297 N C 0.972 176.542 175.510 0.099 0.000 1.085 297 N CA 1.192 54.289 53.050 0.078 0.000 0.921 297 N CB -0.104 38.435 38.487 0.086 0.000 0.954 297 N HN 0.627 nan 8.380 nan 0.000 0.448 298 S N -0.756 115.019 115.700 0.126 0.000 3.073 298 S HA 0.132 4.602 4.470 -0.000 0.000 0.252 298 S C 0.015 174.683 174.600 0.114 0.000 0.953 298 S CA -0.733 57.538 58.200 0.119 0.000 1.105 298 S CB -0.145 63.158 63.200 0.172 0.000 1.070 298 S HN 0.234 nan 8.310 nan 0.000 0.574 299 N N 1.076 119.845 118.700 0.116 0.000 2.669 299 N HA -0.167 4.573 4.740 -0.000 0.000 0.266 299 N C 0.092 175.703 175.510 0.167 0.000 1.024 299 N CA 0.765 53.919 53.050 0.173 0.000 0.766 299 N CB -1.635 36.962 38.487 0.185 0.000 0.898 299 N HN 0.734 nan 8.380 nan 0.000 0.548 300 L N -1.449 119.787 121.223 0.021 0.000 2.638 300 L HA 0.557 4.896 4.340 -0.000 0.000 0.232 300 L C 1.079 177.663 176.870 -0.476 0.000 1.099 300 L CA 0.648 55.431 54.840 -0.096 0.000 0.883 300 L CB 0.100 42.141 42.059 -0.030 0.000 1.136 300 L HN 0.495 nan 8.230 nan 0.000 0.492 301 A N -0.826 121.650 122.820 -0.574 0.000 2.588 301 A HA 0.749 5.068 4.320 -0.000 0.000 0.309 301 A C -1.216 176.119 177.584 -0.416 0.000 1.173 301 A CA -0.032 51.462 52.037 -0.905 0.000 0.631 301 A CB 1.116 19.799 19.000 -0.529 0.000 1.364 301 A HN -0.042 nan 8.150 nan 0.000 0.526 302 S N -1.192 114.379 115.700 -0.216 0.000 2.549 302 S HA 0.516 4.986 4.470 -0.000 0.000 0.280 302 S C 0.651 175.226 174.600 -0.041 0.000 1.109 302 S CA 0.156 58.372 58.200 0.027 0.000 0.905 302 S CB 1.161 64.499 63.200 0.230 0.000 1.081 302 S HN 2.074 nan 8.310 nan 0.000 0.477 303 V N 1.605 121.509 119.914 -0.016 0.000 2.363 303 V HA -0.259 3.861 4.120 -0.000 0.000 0.254 303 V C 1.647 177.725 176.094 -0.027 0.000 1.074 303 V CA 2.799 65.082 62.300 -0.028 0.000 1.069 303 V CB -0.808 31.013 31.823 -0.003 0.000 0.659 303 V HN 0.976 nan 8.190 nan 0.000 0.455 304 E N -0.957 119.241 120.200 -0.004 0.000 2.472 304 E HA 0.052 4.401 4.350 -0.000 0.000 0.196 304 E C 1.975 178.572 176.600 -0.005 0.000 1.033 304 E CA 0.252 56.653 56.400 0.001 0.000 0.886 304 E CB 0.103 29.813 29.700 0.016 0.000 0.944 304 E HN 0.677 nan 8.360 nan 0.000 0.492 305 E N 0.773 120.960 120.200 -0.022 0.000 2.006 305 E HA -0.118 4.232 4.350 -0.000 0.000 0.192 305 E C 1.887 178.440 176.600 -0.077 0.000 0.993 305 E CA 0.767 57.141 56.400 -0.042 0.000 0.808 305 E CB -0.054 29.593 29.700 -0.088 0.000 0.764 305 E HN 0.223 nan 8.360 nan 0.000 0.449 306 L N 0.978 122.101 121.223 -0.167 0.000 2.021 306 L HA -0.257 4.082 4.340 -0.000 0.000 0.215 306 L C 2.616 179.462 176.870 -0.041 0.000 1.074 306 L CA 1.370 56.061 54.840 -0.249 0.000 0.760 306 L CB -0.577 41.193 42.059 -0.482 0.000 0.889 306 L HN 0.085 nan 8.230 nan 0.000 0.433 307 K N 0.512 120.900 120.400 -0.021 0.000 2.286 307 K HA -0.196 4.124 4.320 -0.000 0.000 0.203 307 K C 1.774 178.396 176.600 0.036 0.000 1.045 307 K CA 1.478 57.782 56.287 0.027 0.000 0.935 307 K CB -0.062 32.448 32.500 0.016 0.000 0.737 307 K HN 0.392 nan 8.250 nan 0.000 0.460 308 E N -0.643 119.572 120.200 0.026 0.000 2.276 308 E HA 0.033 4.382 4.350 -0.000 0.000 0.193 308 E C 1.754 178.380 176.600 0.044 0.000 0.983 308 E CA 0.747 57.166 56.400 0.030 0.000 0.861 308 E CB 0.072 29.784 29.700 0.021 0.000 0.817 308 E HN 0.381 nan 8.360 nan 0.000 0.485 309 I N 1.355 121.963 120.570 0.063 0.000 2.617 309 I HA -0.164 4.006 4.170 -0.000 0.000 0.256 309 I C 1.708 177.894 176.117 0.115 0.000 1.167 309 I CA 0.569 61.928 61.300 0.098 0.000 1.469 309 I CB -0.225 37.873 38.000 0.163 0.000 1.098 309 I HN -0.101 nan 8.210 nan 0.000 0.436 310 D N 1.420 121.899 120.400 0.132 0.000 2.092 310 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 310 D C 2.476 178.804 176.300 0.047 0.000 0.994 310 D CA 1.302 55.358 54.000 0.094 0.000 0.828 310 D CB -0.353 40.506 40.800 0.097 0.000 0.963 310 D HN 0.122 nan 8.370 nan 0.000 0.450 311 V N 1.563 121.503 119.914 0.043 0.000 2.282 311 V HA -0.265 3.855 4.120 -0.000 0.000 0.249 311 V C 2.386 178.493 176.094 0.023 0.000 1.057 311 V CA 1.820 64.136 62.300 0.028 0.000 1.032 311 V CB -0.463 31.376 31.823 0.026 0.000 0.645 311 V HN 0.238 nan 8.190 nan 0.000 0.447 312 E N -0.352 119.865 120.200 0.028 0.000 2.070 312 E HA -0.227 4.123 4.350 -0.000 0.000 0.197 312 E C 2.242 178.850 176.600 0.013 0.000 1.004 312 E CA 1.837 58.251 56.400 0.023 0.000 0.805 312 E CB -0.328 29.391 29.700 0.031 0.000 0.744 312 E HN 0.477 nan 8.360 nan 0.000 0.451 313 V N 1.190 121.110 119.914 0.009 0.000 2.343 313 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 313 V C 2.381 178.460 176.094 -0.025 0.000 1.051 313 V CA 1.881 64.169 62.300 -0.019 0.000 1.036 313 V CB -0.502 31.293 31.823 -0.046 0.000 0.654 313 V HN 0.136 nan 8.190 nan 0.000 0.451 314 R N 1.064 121.557 120.500 -0.012 0.000 2.103 314 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 314 R C 2.177 178.474 176.300 -0.006 0.000 1.142 314 R CA 2.277 58.370 56.100 -0.010 0.000 0.960 314 R CB -0.645 29.655 30.300 0.001 0.000 0.858 314 R HN 0.529 nan 8.270 nan 0.000 0.439 315 K N 0.417 120.818 120.400 0.001 0.000 2.002 315 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 315 K C 1.909 178.510 176.600 0.002 0.000 1.048 315 K CA 2.051 58.340 56.287 0.005 0.000 0.930 315 K CB -0.466 32.039 32.500 0.008 0.000 0.714 315 K HN 0.249 nan 8.250 nan 0.000 0.438 316 E N 0.109 120.308 120.200 -0.002 0.000 2.082 316 E HA -0.254 4.096 4.350 -0.000 0.000 0.215 316 E C 1.822 178.417 176.600 -0.010 0.000 1.048 316 E CA 2.542 58.938 56.400 -0.005 0.000 0.869 316 E CB -0.277 29.413 29.700 -0.016 0.000 0.773 316 E HN 0.331 nan 8.360 nan 0.000 0.466 317 I N 0.524 121.079 120.570 -0.025 0.000 2.133 317 I HA -0.179 3.991 4.170 -0.000 0.000 0.238 317 I C 2.454 178.571 176.117 -0.001 0.000 1.074 317 I CA 1.458 62.741 61.300 -0.028 0.000 1.342 317 I CB -1.480 36.491 38.000 -0.048 0.000 1.053 317 I HN 0.228 nan 8.210 nan 0.000 0.404 318 E N 1.094 121.296 120.200 0.002 0.000 2.130 318 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 318 E C 1.840 178.457 176.600 0.029 0.000 0.998 318 E CA 1.442 57.850 56.400 0.013 0.000 0.806 318 E CB -0.094 29.613 29.700 0.011 0.000 0.738 318 E HN 0.378 nan 8.360 nan 0.000 0.459 319 D N -0.908 119.511 120.400 0.031 0.000 2.137 319 D HA -0.058 4.581 4.640 -0.000 0.000 0.202 319 D C 1.784 178.139 176.300 0.091 0.000 0.970 319 D CA 1.155 55.185 54.000 0.050 0.000 0.837 319 D CB -0.182 40.636 40.800 0.029 0.000 0.981 319 D HN 0.252 nan 8.370 nan 0.000 0.475 320 A N 1.580 124.445 122.820 0.076 0.000 1.873 320 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 320 A C 2.361 180.055 177.584 0.183 0.000 1.193 320 A CA 2.653 54.768 52.037 0.130 0.000 0.629 320 A CB -0.830 18.213 19.000 0.072 0.000 0.826 320 A HN 0.254 nan 8.150 nan 0.000 0.447 321 A N -0.043 122.832 122.820 0.092 0.000 1.902 321 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 321 A C 2.163 179.780 177.584 0.055 0.000 1.181 321 A CA 2.104 54.176 52.037 0.058 0.000 0.623 321 A CB -0.661 18.354 19.000 0.024 0.000 0.818 321 A HN 0.774 nan 8.150 nan 0.000 0.443 322 Q N -1.396 118.446 119.800 0.070 0.000 2.167 322 Q HA -0.117 4.222 4.340 -0.000 0.000 0.202 322 Q C 1.669 177.715 176.000 0.077 0.000 0.970 322 Q CA 1.877 57.713 55.803 0.056 0.000 0.855 322 Q CB -0.819 27.950 28.738 0.051 0.000 0.911 322 Q HN 0.564 nan 8.270 nan 0.000 0.438 323 F N 1.414 121.364 119.950 0.001 0.000 2.075 323 F HA 0.041 4.567 4.527 -0.000 0.000 0.297 323 F C 2.154 177.957 175.800 0.004 0.000 1.113 323 F CA 1.557 59.559 58.000 0.004 0.000 1.218 323 F CB -0.795 38.208 39.000 0.005 0.000 0.984 323 F HN 0.157 nan 8.300 nan 0.000 0.472 324 A N -0.536 122.152 122.820 -0.221 0.000 2.070 324 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 324 A C 2.046 179.467 177.584 -0.270 0.000 1.159 324 A CA 2.030 53.868 52.037 -0.331 0.000 0.656 324 A CB -1.470 17.506 19.000 -0.039 0.000 0.800 324 A HN 0.571 nan 8.150 nan 0.000 0.453 325 T N -4.761 109.686 114.554 -0.177 0.000 3.040 325 T HA 0.507 4.856 4.350 -0.000 0.000 0.250 325 T C 1.451 176.073 174.700 -0.130 0.000 1.058 325 T CA 0.824 62.850 62.100 -0.123 0.000 0.988 325 T CB 0.319 69.150 68.868 -0.062 0.000 0.993 325 T HN 0.402 nan 8.240 nan 0.000 0.519 326 A N 0.984 123.703 122.820 -0.169 0.000 2.169 326 A HA 0.311 4.631 4.320 -0.000 0.000 0.210 326 A C 0.838 178.326 177.584 -0.159 0.000 1.168 326 A CA -0.050 51.915 52.037 -0.119 0.000 0.813 326 A CB -0.266 18.700 19.000 -0.057 0.000 0.861 326 A HN 0.483 nan 8.150 nan 0.000 0.481 327 D N 1.078 121.296 120.400 -0.305 0.000 2.372 327 D HA 0.309 4.949 4.640 -0.000 0.000 0.243 327 D C -2.184 174.018 176.300 -0.163 0.000 1.121 327 D CA -1.594 52.228 54.000 -0.297 0.000 0.898 327 D CB 0.990 41.417 40.800 -0.622 0.000 1.202 327 D HN 0.150 nan 8.370 nan 0.000 0.428 328 P HA 0.080 nan 4.420 nan 0.000 0.272 328 P C -0.385 176.883 177.300 -0.053 0.000 1.240 328 P CA -0.308 62.758 63.100 -0.056 0.000 0.791 328 P CB 0.701 32.385 31.700 -0.027 0.000 0.978 329 E N 0.983 121.160 120.200 -0.039 0.000 2.392 329 E HA 0.158 4.507 4.350 -0.000 0.000 0.256 329 E C -1.852 174.734 176.600 -0.022 0.000 1.145 329 E CA -1.479 54.902 56.400 -0.031 0.000 0.929 329 E CB -0.337 29.347 29.700 -0.026 0.000 0.998 329 E HN 0.387 nan 8.360 nan 0.000 0.442 330 P HA 0.041 nan 4.420 nan 0.000 0.269 330 P C -2.428 174.853 177.300 -0.032 0.000 1.209 330 P CA -0.982 62.105 63.100 -0.021 0.000 0.776 330 P CB -0.456 31.230 31.700 -0.024 0.000 0.876 331 P HA -0.008 nan 4.420 nan 0.000 0.264 331 P C 0.873 178.135 177.300 -0.063 0.000 1.193 331 P CA -0.151 62.924 63.100 -0.042 0.000 0.763 331 P CB 0.636 32.307 31.700 -0.047 0.000 0.810 332 L N 3.965 125.174 121.223 -0.023 0.000 2.127 332 L HA -0.193 4.146 4.340 -0.000 0.000 0.211 332 L C 2.179 179.073 176.870 0.041 0.000 1.089 332 L CA 1.775 56.623 54.840 0.012 0.000 0.757 332 L CB -0.919 41.188 42.059 0.080 0.000 0.899 332 L HN 0.465 nan 8.230 nan 0.000 0.434 333 E N -1.216 118.985 120.200 0.003 0.000 2.478 333 E HA -0.211 4.138 4.350 -0.000 0.000 0.198 333 E C 1.213 177.663 176.600 -0.251 0.000 1.046 333 E CA 0.858 57.266 56.400 0.012 0.000 0.870 333 E CB -0.281 29.405 29.700 -0.023 0.000 0.818 333 E HN 0.657 nan 8.360 nan 0.000 0.527 334 E N 0.502 120.458 120.200 -0.408 0.000 2.463 334 E HA 0.066 4.416 4.350 -0.000 0.000 0.193 334 E C 1.573 177.851 176.600 -0.537 0.000 1.041 334 E CA -0.288 55.605 56.400 -0.845 0.000 0.879 334 E CB 0.166 29.518 29.700 -0.580 0.000 0.997 334 E HN 0.202 nan 8.360 nan 0.000 0.478 335 L N -0.057 120.932 121.223 -0.389 0.000 2.043 335 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 335 L C 1.867 178.533 176.870 -0.340 0.000 1.075 335 L CA 2.015 56.604 54.840 -0.418 0.000 0.752 335 L CB -0.116 41.472 42.059 -0.784 0.000 0.891 335 L HN 0.131 nan 8.230 nan 0.000 0.432 336 G N -2.324 106.309 108.800 -0.277 0.000 3.141 336 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.218 336 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.218 336 G C -0.190 174.703 174.900 -0.012 0.000 1.170 336 G CA -0.391 44.623 45.100 -0.144 0.000 0.769 336 G HN 0.173 nan 8.290 nan 0.000 0.546 337 Y N 1.141 121.303 120.300 -0.229 0.000 2.346 337 Y HA 0.246 4.796 4.550 -0.000 0.000 0.330 337 Y C 1.107 176.827 175.900 -0.300 0.000 1.178 337 Y CA -0.958 56.908 58.100 -0.390 0.000 1.331 337 Y CB 0.312 38.439 38.460 -0.555 0.000 1.253 337 Y HN 0.431 nan 8.280 nan 0.000 0.529 338 H N 2.384 121.486 119.070 0.054 0.000 2.960 338 H HA -0.171 4.385 4.556 -0.000 0.000 0.325 338 H C 0.610 175.926 175.328 -0.020 0.000 1.301 338 H CA 0.750 56.808 56.048 0.016 0.000 1.190 338 H CB -1.783 27.994 29.762 0.025 0.000 1.462 338 H HN 0.686 nan 8.280 nan 0.000 0.442 339 I N -1.077 119.494 120.570 0.001 0.000 2.628 339 I HA -0.040 4.129 4.170 -0.000 0.000 0.255 339 I C 0.552 176.546 176.117 -0.205 0.000 1.119 339 I CA 1.004 62.213 61.300 -0.152 0.000 1.448 339 I CB 0.170 38.016 38.000 -0.257 0.000 1.133 339 I HN 0.026 nan 8.210 nan 0.000 0.438 340 Y N -0.573 119.833 120.300 0.176 0.000 2.598 340 Y HA 0.472 5.022 4.550 -0.000 0.000 0.340 340 Y C 0.330 176.283 175.900 0.089 0.000 1.038 340 Y CA -1.806 56.355 58.100 0.101 0.000 1.100 340 Y CB 1.232 39.731 38.460 0.066 0.000 1.281 340 Y HN -0.265 nan 8.280 nan 0.000 0.488 341 S N 0.063 115.907 115.700 0.240 0.000 2.578 341 S HA 0.450 4.920 4.470 -0.000 0.000 0.283 341 S C 0.175 174.841 174.600 0.110 0.000 1.195 341 S CA 0.063 58.346 58.200 0.139 0.000 1.050 341 S CB 0.415 63.666 63.200 0.085 0.000 1.012 341 S HN 0.785 nan 8.310 nan 0.000 0.511 342 S N 2.009 117.758 115.700 0.082 0.000 3.533 342 S HA -0.119 4.351 4.470 -0.000 0.000 0.347 342 S C -0.561 174.069 174.600 0.051 0.000 1.101 342 S CA 1.235 59.466 58.200 0.053 0.000 1.009 342 S CB -1.507 61.710 63.200 0.028 0.000 0.916 342 S HN 0.820 nan 8.310 nan 0.000 0.496 343 D N 1.134 121.588 120.400 0.090 0.000 2.350 343 D HA 0.441 5.081 4.640 -0.000 0.000 0.238 343 D C -2.116 174.242 176.300 0.097 0.000 0.989 343 D CA -1.363 52.686 54.000 0.082 0.000 0.921 343 D CB 1.127 41.992 40.800 0.107 0.000 1.297 343 D HN 0.049 nan 8.370 nan 0.000 0.490 344 P HA 0.083 nan 4.420 nan 0.000 0.266 344 P C -2.444 174.949 177.300 0.156 0.000 1.193 344 P CA -0.698 62.450 63.100 0.081 0.000 0.770 344 P CB -0.545 31.192 31.700 0.062 0.000 0.836 345 P HA 0.108 nan 4.420 nan 0.000 0.269 345 P C -0.483 176.952 177.300 0.225 0.000 1.217 345 P CA 0.528 63.683 63.100 0.092 0.000 0.783 345 P CB 0.083 31.777 31.700 -0.010 0.000 0.898 346 F N -2.576 117.390 119.950 0.026 0.000 2.711 346 F HA 0.599 5.126 4.527 -0.000 0.000 0.313 346 F C -0.674 175.155 175.800 0.048 0.000 1.141 346 F CA -1.527 56.498 58.000 0.042 0.000 0.941 346 F CB 0.958 39.998 39.000 0.066 0.000 1.349 346 F HN 0.135 nan 8.300 nan 0.000 0.464 347 E N 0.891 121.174 120.200 0.139 0.000 2.313 347 E HA 0.655 5.005 4.350 -0.000 0.000 0.272 347 E C -1.364 175.286 176.600 0.084 0.000 1.038 347 E CA -0.807 55.614 56.400 0.036 0.000 0.863 347 E CB 1.938 31.675 29.700 0.063 0.000 1.060 347 E HN 0.551 nan 8.360 nan 0.000 0.402 348 V N 3.185 123.118 119.914 0.032 0.000 2.656 348 V HA 0.363 4.483 4.120 -0.000 0.000 0.307 348 V C -0.136 176.039 176.094 0.134 0.000 1.051 348 V CA -0.903 61.455 62.300 0.096 0.000 0.893 348 V CB 1.759 33.603 31.823 0.034 0.000 0.999 348 V HN 0.611 nan 8.190 nan 0.000 0.426 349 R N 1.673 122.243 120.500 0.116 0.000 2.438 349 R HA 0.505 4.845 4.340 -0.000 0.000 0.287 349 R C 0.645 177.044 176.300 0.166 0.000 1.077 349 R CA 0.442 56.602 56.100 0.099 0.000 1.034 349 R CB 0.987 31.316 30.300 0.049 0.000 0.993 349 R HN 1.002 nan 8.270 nan 0.000 0.459 350 G N 1.225 110.144 108.800 0.199 0.000 2.773 350 G HA2 0.288 4.248 3.960 -0.000 0.000 0.186 350 G HA3 0.288 4.248 3.960 -0.000 0.000 0.186 350 G C 0.392 175.381 174.900 0.148 0.000 1.411 350 G CA 0.215 45.477 45.100 0.269 0.000 1.054 350 G HN 0.679 nan 8.290 nan 0.000 0.579 351 A N -0.682 122.230 122.820 0.152 0.000 2.216 351 A HA 0.244 4.564 4.320 -0.000 0.000 0.214 351 A C 0.823 178.467 177.584 0.100 0.000 1.160 351 A CA 1.484 53.585 52.037 0.108 0.000 0.725 351 A CB -0.885 18.177 19.000 0.104 0.000 0.784 351 A HN 0.877 nan 8.150 nan 0.000 0.472 352 N N -3.157 115.605 118.700 0.103 0.000 3.046 352 N HA 0.117 4.857 4.740 -0.000 0.000 0.243 352 N C 0.200 175.695 175.510 -0.025 0.000 1.452 352 N CA -0.150 52.952 53.050 0.088 0.000 0.882 352 N CB 0.032 38.667 38.487 0.246 0.000 1.425 352 N HN 0.049 nan 8.380 nan 0.000 0.517 353 Q N -0.632 118.995 119.800 -0.287 0.000 2.364 353 Q HA -0.100 4.240 4.340 -0.000 0.000 0.209 353 Q C -0.157 175.521 176.000 -0.538 0.000 0.977 353 Q CA 1.129 56.630 55.803 -0.504 0.000 0.885 353 Q CB -0.137 28.136 28.738 -0.774 0.000 0.941 353 Q HN 0.736 nan 8.270 nan 0.000 0.464 354 W N 1.131 122.423 121.300 -0.014 0.000 2.658 354 W HA 0.266 4.925 4.660 -0.000 0.000 0.263 354 W C 0.553 177.032 176.519 -0.067 0.000 1.274 354 W CA -0.332 56.993 57.345 -0.034 0.000 1.343 354 W CB 0.174 29.615 29.460 -0.031 0.000 1.106 354 W HN 0.008 nan 8.180 nan 0.000 0.615 355 I N 2.334 122.962 120.570 0.097 0.000 2.329 355 I HA 0.032 4.202 4.170 -0.000 0.000 0.295 355 I C -0.042 176.003 176.117 -0.120 0.000 1.109 355 I CA 0.489 61.753 61.300 -0.060 0.000 1.297 355 I CB 0.013 37.992 38.000 -0.034 0.000 1.433 355 I HN -0.394 nan 8.210 nan 0.000 0.509 356 K N 6.436 126.727 120.400 -0.182 0.000 2.206 356 K HA 0.562 4.882 4.320 -0.000 0.000 0.264 356 K C -1.028 175.411 176.600 -0.269 0.000 0.967 356 K CA -0.458 55.750 56.287 -0.131 0.000 0.844 356 K CB 1.572 34.031 32.500 -0.068 0.000 1.099 356 K HN 0.195 nan 8.250 nan 0.000 0.441 357 F N 1.717 121.646 119.950 -0.035 0.000 2.450 357 F HA 0.334 4.861 4.527 -0.000 0.000 0.332 357 F C 0.621 176.372 175.800 -0.081 0.000 1.093 357 F CA -0.748 57.218 58.000 -0.056 0.000 1.003 357 F CB 1.537 40.495 39.000 -0.070 0.000 1.151 357 F HN 0.267 nan 8.300 nan 0.000 0.474 358 K N 1.414 121.892 120.400 0.131 0.000 2.218 358 K HA 0.347 4.667 4.320 -0.000 0.000 0.276 358 K C -0.449 176.153 176.600 0.003 0.000 1.022 358 K CA -0.128 56.184 56.287 0.042 0.000 0.946 358 K CB 1.014 33.574 32.500 0.100 0.000 1.000 358 K HN 0.620 nan 8.250 nan 0.000 0.468 359 S N 3.717 119.223 115.700 -0.323 0.000 2.530 359 S HA 0.373 4.843 4.470 -0.000 0.000 0.322 359 S C -0.837 173.504 174.600 -0.432 0.000 1.085 359 S CA -0.834 57.103 58.200 -0.439 0.000 1.096 359 S CB 0.635 63.194 63.200 -1.067 0.000 0.988 359 S HN 0.435 nan 8.310 nan 0.000 0.466 360 V N 3.017 122.584 119.914 -0.579 0.000 2.769 360 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 360 V C 0.521 176.359 176.094 -0.426 0.000 1.058 360 V CA -0.646 61.345 62.300 -0.514 0.000 0.952 360 V CB 1.304 32.739 31.823 -0.647 0.000 1.019 360 V HN 0.771 nan 8.190 nan 0.000 0.445 361 S N 0.000 115.606 115.700 -0.156 0.000 2.498 361 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 361 S CA 0.000 58.202 58.200 0.002 0.000 1.107 361 S CB 0.000 63.247 63.200 0.078 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517