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 2xkd_1_A DATA FIRST_RESID 3 DATA SEQUENCE SRAEDYEVLY TIGTXXXGRC QKIRRKSDGK ILVWKELDYG SMTEAEKQML DATA SEQUENCE VSEVNLLREL KHPNIVRYYD RIIDRTNTTL YIVMEYCEGG DLASVITKGT DATA SEQUENCE KERQYLDEEF VLRVMTQLTL ALKECHRRSX XXXXXXXXDL KPANVFLDGK DATA SEQUENCE QNVKLGDFXX XXXXXXXXXX XXTFVGTPYY MSPEQMNRMS YNEKSDIWSL DATA SEQUENCE GCLLYELCAL MPPFTAFSQK ELAGKIREGK FRRIPYRYSD ELNEIITRML DATA SEQUENCE NLKDYHRPSV EEILENPLIL EHHHHHH 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.709 174.600 0.182 0.000 1.055 3 S CA 0.000 58.296 58.200 0.160 0.000 1.107 3 S CB 0.000 63.320 63.200 0.200 0.000 0.593 4 R N -0.553 120.051 120.500 0.174 0.000 2.828 4 R HA 0.797 5.134 4.340 -0.005 0.000 0.264 4 R C 1.367 177.808 176.300 0.235 0.000 1.022 4 R CA -0.177 56.021 56.100 0.162 0.000 1.021 4 R CB 1.265 31.628 30.300 0.104 0.000 1.163 4 R HN 0.932 nan 8.270 nan 0.000 0.494 5 A N 1.853 124.766 122.820 0.155 0.000 1.986 5 A HA -0.195 4.122 4.320 -0.005 0.000 0.220 5 A C 1.387 179.133 177.584 0.271 0.000 1.171 5 A CA 1.827 53.966 52.037 0.170 0.000 0.640 5 A CB -0.579 18.358 19.000 -0.105 0.000 0.811 5 A HN 0.906 nan 8.150 nan 0.000 0.451 6 E N -0.023 120.271 120.200 0.157 0.000 2.338 6 E HA -0.152 4.195 4.350 -0.005 0.000 0.197 6 E C 0.697 177.335 176.600 0.064 0.000 1.007 6 E CA 0.816 57.276 56.400 0.101 0.000 0.849 6 E CB -0.199 29.536 29.700 0.059 0.000 0.774 6 E HN 0.533 nan 8.360 nan 0.000 0.506 7 D N -0.358 120.083 120.400 0.069 0.000 2.348 7 D HA -0.054 4.583 4.640 -0.005 0.000 0.216 7 D C -0.305 175.777 176.300 -0.364 0.000 0.970 7 D CA 0.992 54.895 54.000 -0.161 0.000 0.889 7 D CB 0.066 40.716 40.800 -0.251 0.000 0.912 7 D HN 0.193 nan 8.370 nan 0.000 0.524 8 Y N -0.258 120.024 120.300 -0.029 0.000 2.536 8 Y HA 0.348 4.895 4.550 -0.005 0.000 0.347 8 Y C 0.106 175.902 175.900 -0.173 0.000 1.000 8 Y CA -1.235 56.779 58.100 -0.144 0.000 1.051 8 Y CB 1.707 40.008 38.460 -0.264 0.000 1.259 8 Y HN -0.348 nan 8.280 nan 0.000 0.468 9 E N 1.535 121.691 120.200 -0.073 0.000 2.165 9 E HA 0.518 4.866 4.350 -0.005 0.000 0.266 9 E C -1.554 174.916 176.600 -0.216 0.000 0.889 9 E CA -0.720 55.616 56.400 -0.106 0.000 0.756 9 E CB 1.328 30.982 29.700 -0.078 0.000 1.131 9 E HN 0.501 nan 8.360 nan 0.000 0.411 10 V N 6.751 126.543 119.914 -0.204 0.000 2.529 10 V HA -0.035 4.082 4.120 -0.005 0.000 0.292 10 V C 1.273 177.276 176.094 -0.153 0.000 1.028 10 V CA 0.476 62.629 62.300 -0.244 0.000 1.074 10 V CB 0.647 32.420 31.823 -0.084 0.000 0.958 10 V HN 0.841 nan 8.190 nan 0.000 0.481 11 L N 5.305 126.396 121.223 -0.220 0.000 2.121 11 L HA 0.242 4.579 4.340 -0.005 0.000 0.200 11 L C 0.343 177.259 176.870 0.076 0.000 1.077 11 L CA 0.821 55.602 54.840 -0.097 0.000 0.766 11 L CB -0.013 41.930 42.059 -0.193 0.000 0.931 11 L HN 0.827 nan 8.230 nan 0.000 0.452 12 Y N -4.345 115.904 120.300 -0.085 0.000 2.741 12 Y HA 0.390 4.937 4.550 -0.004 0.000 0.339 12 Y C -0.750 175.139 175.900 -0.019 0.000 1.226 12 Y CA -1.470 56.608 58.100 -0.036 0.000 1.072 12 Y CB 0.355 38.800 38.460 -0.026 0.000 1.331 12 Y HN -0.363 nan 8.280 nan 0.000 0.453 13 T N 2.535 117.213 114.554 0.207 0.000 2.832 13 T HA 0.396 4.743 4.350 -0.005 0.000 0.296 13 T C 0.989 175.814 174.700 0.208 0.000 0.968 13 T CA -0.192 61.995 62.100 0.145 0.000 1.107 13 T CB 0.604 69.558 68.868 0.144 0.000 0.916 13 T HN 0.659 nan 8.240 nan 0.000 0.517 14 I N 1.405 122.054 120.570 0.131 0.000 2.499 14 I HA 0.299 4.466 4.170 -0.005 0.000 0.243 14 I C 1.421 177.630 176.117 0.154 0.000 1.085 14 I CA 0.177 61.579 61.300 0.171 0.000 1.422 14 I CB 0.090 38.174 38.000 0.139 0.000 1.165 14 I HN 0.646 nan 8.210 nan 0.000 0.440 15 G N -0.284 108.596 108.800 0.133 0.000 2.682 15 G HA2 0.513 4.470 3.960 -0.005 0.000 0.300 15 G HA3 0.513 4.470 3.960 -0.005 0.000 0.300 15 G C -1.199 173.765 174.900 0.106 0.000 1.391 15 G CA -0.146 45.026 45.100 0.119 0.000 0.990 15 G HN -0.091 nan 8.290 nan 0.000 0.501 21 R N -0.849 119.682 120.500 0.051 0.000 2.575 21 R HA 0.627 4.964 4.340 -0.005 0.000 0.293 21 R C -1.425 174.961 176.300 0.143 0.000 0.983 21 R CA -0.451 55.705 56.100 0.093 0.000 0.887 21 R CB 1.602 31.960 30.300 0.097 0.000 1.184 21 R HN 0.614 nan 8.270 nan 0.000 0.445 22 C N 3.602 122.991 119.300 0.148 0.000 2.329 22 C HA 0.486 4.943 4.460 -0.005 0.000 0.329 22 C C -0.503 174.575 174.990 0.147 0.000 1.275 22 C CA -0.468 58.653 59.018 0.171 0.000 1.726 22 C CB 1.158 28.975 27.740 0.128 0.000 2.291 22 C HN 0.746 nan 8.230 nan 0.000 0.514 23 Q N 1.586 121.477 119.800 0.152 0.000 2.375 23 Q HA 0.397 4.734 4.340 -0.005 0.000 0.271 23 Q C -0.774 175.060 176.000 -0.277 0.000 1.074 23 Q CA -0.686 55.093 55.803 -0.039 0.000 0.808 23 Q CB 2.517 31.274 28.738 0.031 0.000 1.327 23 Q HN 0.631 nan 8.270 nan 0.000 0.441 24 K N 3.489 123.607 120.400 -0.470 0.000 2.276 24 K HA 0.432 4.750 4.320 -0.005 0.000 0.283 24 K C -0.655 175.567 176.600 -0.629 0.000 1.044 24 K CA -0.077 55.829 56.287 -0.635 0.000 0.944 24 K CB 0.432 32.353 32.500 -0.965 0.000 1.012 24 K HN 0.672 nan 8.250 nan 0.000 0.472 25 I N 0.189 120.412 120.570 -0.579 0.000 3.074 25 I HA 0.555 4.722 4.170 -0.005 0.000 0.310 25 I C -1.324 174.587 176.117 -0.343 0.000 1.153 25 I CA -1.315 59.650 61.300 -0.558 0.000 0.993 25 I CB 2.214 39.672 38.000 -0.902 0.000 1.237 25 I HN 0.601 nan 8.210 nan 0.000 0.443 26 R N 3.181 123.536 120.500 -0.241 0.000 2.439 26 R HA 0.452 4.790 4.340 -0.005 0.000 0.310 26 R C -0.892 175.352 176.300 -0.093 0.000 0.955 26 R CA -0.771 55.242 56.100 -0.146 0.000 0.853 26 R CB 1.744 31.962 30.300 -0.137 0.000 1.171 26 R HN 0.867 nan 8.270 nan 0.000 0.449 27 R N 4.009 124.454 120.500 -0.092 0.000 2.296 27 R HA 0.055 4.392 4.340 -0.005 0.000 0.323 27 R C 0.377 176.535 176.300 -0.237 0.000 1.067 27 R CA 0.174 56.108 56.100 -0.276 0.000 0.946 27 R CB 0.710 30.851 30.300 -0.265 0.000 0.991 27 R HN 0.688 nan 8.270 nan 0.000 0.448 28 K N 1.475 121.718 120.400 -0.261 0.000 2.097 28 K HA -0.165 4.152 4.320 -0.005 0.000 0.206 28 K C 2.004 178.517 176.600 -0.145 0.000 1.049 28 K CA 1.871 58.057 56.287 -0.169 0.000 0.933 28 K CB 0.026 32.438 32.500 -0.147 0.000 0.717 28 K HN 0.730 nan 8.250 nan 0.000 0.442 29 S N 1.844 117.440 115.700 -0.174 0.000 2.374 29 S HA -0.186 4.281 4.470 -0.005 0.000 0.227 29 S C 1.375 175.916 174.600 -0.098 0.000 1.037 29 S CA 1.847 59.971 58.200 -0.127 0.000 1.024 29 S CB -0.251 62.868 63.200 -0.134 0.000 0.861 29 S HN 0.458 nan 8.310 nan 0.000 0.456 30 D N -1.467 118.869 120.400 -0.106 0.000 2.525 30 D HA 0.260 4.897 4.640 -0.005 0.000 0.231 30 D C 1.175 177.430 176.300 -0.075 0.000 1.216 30 D CA 0.371 54.323 54.000 -0.079 0.000 0.813 30 D CB -0.413 40.343 40.800 -0.073 0.000 1.108 30 D HN 0.662 nan 8.370 nan 0.000 0.524 31 G N 1.508 110.254 108.800 -0.090 0.000 2.153 31 G HA2 -0.370 3.587 3.960 -0.005 0.000 0.252 31 G HA3 -0.370 3.587 3.960 -0.005 0.000 0.252 31 G C 0.164 175.018 174.900 -0.077 0.000 0.994 31 G CA 0.458 45.510 45.100 -0.080 0.000 0.698 31 G HN 0.624 nan 8.290 nan 0.000 0.521 32 K N 0.494 120.842 120.400 -0.086 0.000 2.368 32 K HA 0.388 4.705 4.320 -0.005 0.000 0.282 32 K C 0.819 177.370 176.600 -0.081 0.000 1.035 32 K CA -0.725 55.516 56.287 -0.076 0.000 0.973 32 K CB 0.154 32.597 32.500 -0.095 0.000 0.957 32 K HN 0.060 nan 8.250 nan 0.000 0.474 33 I N 6.790 127.320 120.570 -0.067 0.000 2.396 33 I HA 0.168 4.335 4.170 -0.005 0.000 0.289 33 I C 0.281 176.354 176.117 -0.073 0.000 1.056 33 I CA 0.032 61.267 61.300 -0.108 0.000 1.365 33 I CB -0.060 37.873 38.000 -0.110 0.000 1.407 33 I HN 0.665 nan 8.210 nan 0.000 0.509 34 L N 6.254 127.396 121.223 -0.135 0.000 2.170 34 L HA 0.741 5.078 4.340 -0.005 0.000 0.247 34 L C -0.663 176.116 176.870 -0.151 0.000 1.078 34 L CA -0.985 53.813 54.840 -0.070 0.000 0.936 34 L CB 2.220 44.247 42.059 -0.054 0.000 1.528 34 L HN 0.123 nan 8.230 nan 0.000 0.455 35 V N -0.668 119.204 119.914 -0.069 0.000 2.925 35 V HA 0.533 4.650 4.120 -0.005 0.000 0.311 35 V C -1.679 174.427 176.094 0.020 0.000 1.104 35 V CA -0.400 61.849 62.300 -0.086 0.000 0.954 35 V CB 2.194 34.029 31.823 0.021 0.000 1.022 35 V HN 0.753 nan 8.190 nan 0.000 0.427 36 W N 2.968 124.231 121.300 -0.062 0.000 2.864 36 W HA 0.783 5.440 4.660 -0.005 0.000 0.343 36 W C -1.066 175.482 176.519 0.050 0.000 1.109 36 W CA -2.176 55.165 57.345 -0.008 0.000 1.192 36 W CB 1.151 30.588 29.460 -0.038 0.000 1.426 36 W HN 0.535 nan 8.180 nan 0.000 0.529 37 K N 2.440 123.049 120.400 0.348 0.000 2.244 37 K HA 0.300 4.617 4.320 -0.005 0.000 0.260 37 K C -0.591 176.037 176.600 0.046 0.000 0.951 37 K CA -0.308 56.096 56.287 0.196 0.000 0.826 37 K CB 1.453 34.041 32.500 0.146 0.000 1.108 37 K HN 0.736 nan 8.250 nan 0.000 0.433 38 E N 5.035 125.217 120.200 -0.031 0.000 2.175 38 E HA 0.317 4.664 4.350 -0.005 0.000 0.278 38 E C -0.739 175.737 176.600 -0.207 0.000 0.969 38 E CA -0.981 55.244 56.400 -0.292 0.000 0.796 38 E CB 1.179 30.651 29.700 -0.380 0.000 1.104 38 E HN 0.199 nan 8.360 nan 0.000 0.395 39 L N 3.048 124.119 121.223 -0.252 0.000 2.325 39 L HA 0.310 4.647 4.340 -0.005 0.000 0.281 39 L C -0.516 176.253 176.870 -0.169 0.000 1.004 39 L CA -0.765 53.992 54.840 -0.138 0.000 0.823 39 L CB 0.999 43.021 42.059 -0.060 0.000 1.236 39 L HN 0.753 nan 8.230 nan 0.000 0.415 40 D N 2.587 122.896 120.400 -0.151 0.000 2.380 40 D HA 0.115 4.753 4.640 -0.005 0.000 0.230 40 D C 0.505 176.720 176.300 -0.141 0.000 1.154 40 D CA -0.233 53.639 54.000 -0.214 0.000 0.859 40 D CB 0.596 41.289 40.800 -0.178 0.000 1.045 40 D HN 0.419 nan 8.370 nan 0.000 0.495 41 Y N 1.704 121.944 120.300 -0.100 0.000 2.470 41 Y HA 0.407 4.955 4.550 -0.004 0.000 0.284 41 Y C 1.736 177.603 175.900 -0.055 0.000 1.188 41 Y CA -0.470 57.587 58.100 -0.072 0.000 1.269 41 Y CB -0.146 38.270 38.460 -0.073 0.000 1.094 41 Y HN 0.285 nan 8.280 nan 0.000 0.518 42 G N 0.174 108.821 108.800 -0.254 0.000 2.470 42 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.220 42 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.220 42 G C 1.324 176.202 174.900 -0.037 0.000 1.121 42 G CA 0.976 45.974 45.100 -0.170 0.000 0.766 42 G HN 0.435 nan 8.290 nan 0.000 0.553 43 S N 0.137 115.826 115.700 -0.018 0.000 2.557 43 S HA 0.369 4.836 4.470 -0.005 0.000 0.223 43 S C 0.743 175.355 174.600 0.021 0.000 0.969 43 S CA -0.322 57.877 58.200 -0.002 0.000 0.927 43 S CB 0.089 63.280 63.200 -0.014 0.000 0.806 43 S HN 0.268 nan 8.310 nan 0.000 0.489 44 M N 2.252 121.884 119.600 0.053 0.000 2.274 44 M HA 0.214 4.691 4.480 -0.005 0.000 0.344 44 M C 0.832 177.157 176.300 0.042 0.000 1.161 44 M CA -0.279 55.051 55.300 0.052 0.000 1.126 44 M CB 0.879 33.525 32.600 0.076 0.000 1.522 44 M HN 0.150 nan 8.290 nan 0.000 0.461 45 T N -1.284 113.282 114.554 0.020 0.000 2.816 45 T HA 0.321 4.668 4.350 -0.005 0.000 0.282 45 T C 1.268 175.969 174.700 0.002 0.000 0.993 45 T CA -0.077 62.029 62.100 0.011 0.000 0.994 45 T CB 0.924 69.794 68.868 0.003 0.000 1.025 45 T HN 0.758 nan 8.240 nan 0.000 0.529 46 E N 0.259 120.456 120.200 -0.004 0.000 2.160 46 E HA -0.018 4.329 4.350 -0.005 0.000 0.195 46 E C 2.387 178.974 176.600 -0.022 0.000 0.991 46 E CA 1.780 58.170 56.400 -0.017 0.000 0.810 46 E CB -1.267 28.424 29.700 -0.015 0.000 0.742 46 E HN 0.944 nan 8.360 nan 0.000 0.466 47 A N 0.642 123.452 122.820 -0.015 0.000 1.930 47 A HA -0.119 4.198 4.320 -0.005 0.000 0.217 47 A C 2.168 179.741 177.584 -0.018 0.000 1.175 47 A CA 1.602 53.629 52.037 -0.016 0.000 0.627 47 A CB -0.145 18.848 19.000 -0.012 0.000 0.815 47 A HN 0.569 nan 8.150 nan 0.000 0.443 48 E N -0.204 119.988 120.200 -0.014 0.000 2.158 48 E HA -0.099 4.248 4.350 -0.005 0.000 0.191 48 E C 1.915 178.500 176.600 -0.024 0.000 0.982 48 E CA 0.915 57.308 56.400 -0.012 0.000 0.823 48 E CB -0.079 29.622 29.700 0.000 0.000 0.766 48 E HN 0.538 nan 8.360 nan 0.000 0.468 49 K N 0.606 120.983 120.400 -0.038 0.000 2.148 49 K HA -0.171 4.146 4.320 -0.005 0.000 0.204 49 K C 2.228 178.779 176.600 -0.081 0.000 1.050 49 K CA 0.986 57.225 56.287 -0.081 0.000 0.942 49 K CB 0.012 32.438 32.500 -0.124 0.000 0.724 49 K HN -0.058 nan 8.250 nan 0.000 0.446 50 Q N 0.850 120.616 119.800 -0.058 0.000 2.119 50 Q HA -0.049 4.288 4.340 -0.005 0.000 0.201 50 Q C 1.964 177.938 176.000 -0.043 0.000 0.972 50 Q CA 1.410 57.183 55.803 -0.051 0.000 0.847 50 Q CB 0.015 28.730 28.738 -0.038 0.000 0.903 50 Q HN 0.160 nan 8.270 nan 0.000 0.433 51 M N -0.556 119.023 119.600 -0.036 0.000 2.086 51 M HA -0.129 4.348 4.480 -0.005 0.000 0.261 51 M C 1.931 178.210 176.300 -0.035 0.000 1.067 51 M CA 1.106 56.388 55.300 -0.030 0.000 1.116 51 M CB -0.536 32.051 32.600 -0.021 0.000 1.348 51 M HN 0.441 nan 8.290 nan 0.000 0.407 52 L N 0.231 121.430 121.223 -0.040 0.000 1.990 52 L HA -0.175 4.162 4.340 -0.005 0.000 0.213 52 L C 2.235 179.071 176.870 -0.055 0.000 1.072 52 L CA 1.658 56.471 54.840 -0.045 0.000 0.755 52 L CB -0.938 41.091 42.059 -0.050 0.000 0.889 52 L HN 0.047 nan 8.230 nan 0.000 0.432 53 V N -0.113 119.761 119.914 -0.067 0.000 2.287 53 V HA -0.329 3.789 4.120 -0.005 0.000 0.248 53 V C 2.818 178.881 176.094 -0.051 0.000 1.053 53 V CA 2.015 64.276 62.300 -0.065 0.000 1.027 53 V CB -0.974 30.807 31.823 -0.071 0.000 0.646 53 V HN 0.808 nan 8.190 nan 0.000 0.447 54 S N -0.442 115.231 115.700 -0.046 0.000 2.383 54 S HA -0.225 4.242 4.470 -0.005 0.000 0.227 54 S C 1.787 176.359 174.600 -0.047 0.000 1.026 54 S CA 1.635 59.810 58.200 -0.042 0.000 0.981 54 S CB -0.454 62.724 63.200 -0.036 0.000 0.818 54 S HN 0.733 nan 8.310 nan 0.000 0.472 55 E N 0.768 120.939 120.200 -0.048 0.000 2.072 55 E HA -0.036 4.311 4.350 -0.005 0.000 0.190 55 E C 2.173 178.727 176.600 -0.077 0.000 0.982 55 E CA 1.171 57.538 56.400 -0.055 0.000 0.803 55 E CB -0.316 29.360 29.700 -0.040 0.000 0.755 55 E HN 0.401 nan 8.360 nan 0.000 0.453 56 V N 2.213 122.086 119.914 -0.068 0.000 2.407 56 V HA -0.242 3.875 4.120 -0.005 0.000 0.248 56 V C 1.836 177.890 176.094 -0.066 0.000 1.055 56 V CA 1.603 63.859 62.300 -0.073 0.000 1.049 56 V CB -0.506 31.290 31.823 -0.046 0.000 0.662 56 V HN 0.240 nan 8.190 nan 0.000 0.455 57 N N 0.473 119.142 118.700 -0.052 0.000 2.084 57 N HA -0.146 4.591 4.740 -0.005 0.000 0.190 57 N C 1.878 177.355 175.510 -0.055 0.000 1.030 57 N CA 1.942 54.967 53.050 -0.041 0.000 0.849 57 N CB -0.814 37.653 38.487 -0.033 0.000 1.012 57 N HN 0.469 nan 8.380 nan 0.000 0.423 58 L N 0.081 121.261 121.223 -0.072 0.000 2.083 58 L HA 0.011 4.348 4.340 -0.005 0.000 0.209 58 L C 2.516 179.306 176.870 -0.132 0.000 1.083 58 L CA 1.522 56.306 54.840 -0.093 0.000 0.752 58 L CB -1.723 40.277 42.059 -0.098 0.000 0.899 58 L HN 0.130 nan 8.230 nan 0.000 0.433 59 L N 0.377 121.502 121.223 -0.163 0.000 2.079 59 L HA -0.145 4.192 4.340 -0.005 0.000 0.210 59 L C 3.319 180.113 176.870 -0.127 0.000 1.081 59 L CA 2.409 57.100 54.840 -0.248 0.000 0.752 59 L CB -0.825 41.005 42.059 -0.381 0.000 0.896 59 L HN 0.564 nan 8.230 nan 0.000 0.433 60 R N -0.199 120.266 120.500 -0.058 0.000 2.235 60 R HA 0.070 4.407 4.340 -0.005 0.000 0.213 60 R C 1.978 178.279 176.300 0.002 0.000 1.059 60 R CA 1.372 57.478 56.100 0.011 0.000 0.997 60 R CB -1.809 28.505 30.300 0.024 0.000 0.884 60 R HN 0.577 nan 8.270 nan 0.000 0.462 61 E N 0.243 120.425 120.200 -0.029 0.000 2.371 61 E HA 0.319 4.666 4.350 -0.005 0.000 0.194 61 E C 0.965 177.548 176.600 -0.028 0.000 1.012 61 E CA 0.253 56.637 56.400 -0.027 0.000 0.860 61 E CB -0.078 29.599 29.700 -0.039 0.000 0.811 61 E HN 0.605 nan 8.360 nan 0.000 0.502 62 L N 1.803 123.002 121.223 -0.040 0.000 2.363 62 L HA 0.281 4.618 4.340 -0.005 0.000 0.286 62 L C -0.738 176.149 176.870 0.027 0.000 1.106 62 L CA -0.300 54.521 54.840 -0.032 0.000 0.859 62 L CB 0.872 42.871 42.059 -0.099 0.000 1.223 62 L HN 0.026 nan 8.230 nan 0.000 0.446 63 K N 3.234 123.654 120.400 0.033 0.000 2.389 63 K HA 0.483 4.800 4.320 -0.005 0.000 0.261 63 K C -0.812 175.838 176.600 0.083 0.000 1.014 63 K CA -0.482 55.827 56.287 0.036 0.000 0.920 63 K CB 0.897 33.404 32.500 0.012 0.000 1.149 63 K HN 0.305 nan 8.250 nan 0.000 0.444 64 H N 2.605 121.657 119.070 -0.030 0.000 3.038 64 H HA 0.204 4.756 4.556 -0.005 0.000 0.362 64 H C -2.338 172.936 175.328 -0.089 0.000 1.167 64 H CA -1.902 54.116 56.048 -0.051 0.000 1.197 64 H CB 2.331 32.073 29.762 -0.033 0.000 1.840 64 H HN 0.212 nan 8.280 nan 0.000 0.540 65 P HA -0.020 nan 4.420 nan 0.000 0.222 65 P C 0.043 177.286 177.300 -0.095 0.000 1.147 65 P CA 1.225 64.089 63.100 -0.393 0.000 0.790 65 P CB 0.316 31.323 31.700 -1.155 0.000 0.780 66 N N -1.167 117.676 118.700 0.239 0.000 2.273 66 N HA 0.232 4.969 4.740 -0.005 0.000 0.231 66 N C -0.212 175.404 175.510 0.176 0.000 1.134 66 N CA -0.107 53.063 53.050 0.200 0.000 0.856 66 N CB 0.278 38.880 38.487 0.192 0.000 1.068 66 N HN 0.114 nan 8.380 nan 0.000 0.510 67 I N 0.877 121.565 120.570 0.197 0.000 2.465 67 I HA 0.238 4.405 4.170 -0.005 0.000 0.291 67 I C -0.090 176.115 176.117 0.147 0.000 1.014 67 I CA -1.162 60.267 61.300 0.214 0.000 1.093 67 I CB 2.276 40.420 38.000 0.240 0.000 1.267 67 I HN -0.227 nan 8.210 nan 0.000 0.431 68 V N 5.535 125.521 119.914 0.120 0.000 2.625 68 V HA -0.097 4.021 4.120 -0.005 0.000 0.305 68 V C 0.623 176.575 176.094 -0.236 0.000 1.055 68 V CA 0.336 62.567 62.300 -0.115 0.000 1.209 68 V CB -0.025 31.624 31.823 -0.289 0.000 0.877 68 V HN 0.613 nan 8.190 nan 0.000 0.489 69 R N 5.136 125.458 120.500 -0.297 0.000 2.267 69 R HA 0.240 4.577 4.340 -0.005 0.000 0.319 69 R C -1.172 174.790 176.300 -0.563 0.000 1.067 69 R CA 0.011 55.895 56.100 -0.361 0.000 0.936 69 R CB 0.079 30.116 30.300 -0.439 0.000 1.006 69 R HN 0.566 nan 8.270 nan 0.000 0.452 70 Y N 5.336 125.509 120.300 -0.211 0.000 2.385 70 Y HA 0.191 4.739 4.550 -0.003 0.000 0.341 70 Y C 0.086 175.915 175.900 -0.118 0.000 0.965 70 Y CA -0.329 57.712 58.100 -0.099 0.000 1.180 70 Y CB 0.894 39.355 38.460 0.001 0.000 1.139 70 Y HN 0.658 nan 8.280 nan 0.000 0.502 71 Y N 0.118 120.514 120.300 0.160 0.000 2.314 71 Y HA 0.016 4.565 4.550 -0.003 0.000 0.294 71 Y C 0.900 176.884 175.900 0.140 0.000 1.119 71 Y CA 0.905 59.084 58.100 0.131 0.000 1.179 71 Y CB 0.593 39.121 38.460 0.114 0.000 1.025 71 Y HN 0.480 nan 8.280 nan 0.000 0.541 72 D N -1.353 119.231 120.400 0.308 0.000 2.639 72 D HA 0.243 4.880 4.640 -0.005 0.000 0.271 72 D C -1.431 174.980 176.300 0.185 0.000 1.254 72 D CA -0.715 53.424 54.000 0.232 0.000 0.810 72 D CB 1.660 42.614 40.800 0.256 0.000 1.351 72 D HN 0.057 nan 8.370 nan 0.000 0.427 73 R N 1.642 122.228 120.500 0.144 0.000 2.533 73 R HA 0.599 4.936 4.340 -0.005 0.000 0.288 73 R C -1.353 175.011 176.300 0.107 0.000 1.039 73 R CA -0.642 55.525 56.100 0.110 0.000 0.909 73 R CB 0.763 31.105 30.300 0.069 0.000 1.195 73 R HN 0.357 nan 8.270 nan 0.000 0.438 74 I N 4.060 124.699 120.570 0.114 0.000 2.474 74 I HA 0.406 4.573 4.170 -0.005 0.000 0.294 74 I C -0.135 176.061 176.117 0.132 0.000 1.005 74 I CA -1.391 59.986 61.300 0.129 0.000 1.113 74 I CB 2.086 40.160 38.000 0.124 0.000 1.289 74 I HN 0.467 nan 8.210 nan 0.000 0.436 75 I N 4.045 124.683 120.570 0.113 0.000 2.354 75 I HA 0.229 4.397 4.170 -0.005 0.000 0.292 75 I C -0.562 175.640 176.117 0.141 0.000 0.989 75 I CA -0.188 61.181 61.300 0.116 0.000 1.188 75 I CB 1.271 39.310 38.000 0.066 0.000 1.342 75 I HN 0.583 nan 8.210 nan 0.000 0.457 76 D N 4.840 125.336 120.400 0.161 0.000 2.432 76 D HA 0.399 5.036 4.640 -0.005 0.000 0.265 76 D C 1.295 177.654 176.300 0.100 0.000 1.160 76 D CA -0.240 53.841 54.000 0.135 0.000 0.911 76 D CB 0.658 41.572 40.800 0.190 0.000 1.052 76 D HN 0.570 nan 8.370 nan 0.000 0.508 77 R N 1.500 122.068 120.500 0.113 0.000 2.200 77 R HA -0.122 4.215 4.340 -0.005 0.000 0.234 77 R C 1.798 178.122 176.300 0.040 0.000 1.127 77 R CA 2.081 58.249 56.100 0.113 0.000 0.989 77 R CB -1.465 28.896 30.300 0.101 0.000 0.869 77 R HN 0.444 nan 8.270 nan 0.000 0.459 78 T N 0.233 114.805 114.554 0.029 0.000 2.674 78 T HA -0.143 4.204 4.350 -0.005 0.000 0.265 78 T C 1.690 176.372 174.700 -0.030 0.000 1.039 78 T CA 1.803 63.908 62.100 0.008 0.000 1.150 78 T CB -0.211 68.671 68.868 0.023 0.000 0.864 78 T HN 0.707 nan 8.240 nan 0.000 0.427 79 N N 0.849 119.521 118.700 -0.047 0.000 2.336 79 N HA 0.081 4.818 4.740 -0.005 0.000 0.189 79 N C 0.781 176.149 175.510 -0.236 0.000 1.113 79 N CA 0.645 53.634 53.050 -0.101 0.000 0.858 79 N CB 0.022 38.472 38.487 -0.062 0.000 0.970 79 N HN 0.792 nan 8.380 nan 0.000 0.471 80 T N -1.733 112.644 114.554 -0.296 0.000 3.639 80 T HA -0.251 4.097 4.350 -0.005 0.000 0.386 80 T C -0.276 173.852 174.700 -0.953 0.000 0.764 80 T CA 0.956 62.597 62.100 -0.765 0.000 1.954 80 T CB -2.665 65.731 68.868 -0.787 0.000 1.755 80 T HN 0.347 nan 8.240 nan 0.000 0.715 81 T N 2.364 116.635 114.554 -0.471 0.000 2.824 81 T HA 0.661 5.009 4.350 -0.005 0.000 0.282 81 T C -0.409 174.113 174.700 -0.297 0.000 0.993 81 T CA -0.911 60.916 62.100 -0.455 0.000 0.967 81 T CB 1.672 70.180 68.868 -0.600 0.000 0.960 81 T HN 0.573 nan 8.240 nan 0.000 0.441 82 L N 4.115 125.192 121.223 -0.243 0.000 2.282 82 L HA 0.576 4.913 4.340 -0.005 0.000 0.288 82 L C -1.668 174.941 176.870 -0.434 0.000 1.033 82 L CA -0.684 54.051 54.840 -0.175 0.000 0.807 82 L CB 0.213 42.271 42.059 -0.002 0.000 1.209 82 L HN 0.597 nan 8.230 nan 0.000 0.423 83 Y N 5.676 125.847 120.300 -0.216 0.000 2.331 83 Y HA 0.543 5.090 4.550 -0.005 0.000 0.338 83 Y C -0.063 175.765 175.900 -0.121 0.000 0.976 83 Y CA -0.489 57.400 58.100 -0.352 0.000 1.137 83 Y CB 1.282 39.270 38.460 -0.788 0.000 1.172 83 Y HN 0.431 nan 8.280 nan 0.000 0.478 84 I N 4.543 125.182 120.570 0.115 0.000 2.328 84 I HA 0.284 4.451 4.170 -0.005 0.000 0.287 84 I C -0.737 175.541 176.117 0.268 0.000 1.012 84 I CA -0.741 60.671 61.300 0.187 0.000 1.195 84 I CB 0.898 39.008 38.000 0.183 0.000 1.350 84 I HN 0.280 nan 8.210 nan 0.000 0.464 85 V N 7.890 127.958 119.914 0.255 0.000 2.465 85 V HA 0.502 4.619 4.120 -0.005 0.000 0.279 85 V C 0.263 176.521 176.094 0.272 0.000 1.045 85 V CA -0.322 62.120 62.300 0.237 0.000 0.938 85 V CB 1.227 33.135 31.823 0.141 0.000 0.986 85 V HN 0.780 nan 8.190 nan 0.000 0.467 86 M N 2.763 122.486 119.600 0.206 0.000 2.664 86 M HA 0.686 5.163 4.480 -0.005 0.000 0.279 86 M C -0.492 175.927 176.300 0.197 0.000 1.275 86 M CA -0.926 54.436 55.300 0.103 0.000 0.829 86 M CB 2.192 34.633 32.600 -0.266 0.000 1.727 86 M HN 0.670 nan 8.290 nan 0.000 0.459 87 E N 0.876 121.180 120.200 0.174 0.000 2.418 87 E HA 0.088 4.435 4.350 -0.005 0.000 0.261 87 E C -1.640 175.028 176.600 0.112 0.000 1.070 87 E CA -0.426 56.112 56.400 0.230 0.000 0.931 87 E CB 0.569 30.377 29.700 0.180 0.000 0.954 87 E HN 0.601 nan 8.360 nan 0.000 0.439 88 Y N 2.099 122.399 120.300 0.001 0.000 2.327 88 Y HA 0.274 4.820 4.550 -0.005 0.000 0.336 88 Y C -1.033 174.865 175.900 -0.003 0.000 1.035 88 Y CA -1.760 56.321 58.100 -0.032 0.000 1.165 88 Y CB 0.923 39.362 38.460 -0.034 0.000 1.181 88 Y HN 0.581 nan 8.280 nan 0.000 0.494 89 C N 7.743 126.776 119.300 -0.445 0.000 2.206 89 C HA 0.177 4.634 4.460 -0.005 0.000 0.324 89 C C 1.296 175.895 174.990 -0.651 0.000 1.120 89 C CA -0.479 58.304 59.018 -0.391 0.000 1.546 89 C CB -1.167 26.517 27.740 -0.094 0.000 2.023 89 C HN 0.977 nan 8.230 nan 0.000 0.448 90 E N 1.336 121.074 120.200 -0.770 0.000 2.401 90 E HA -0.093 4.254 4.350 -0.005 0.000 0.199 90 E C 1.709 178.197 176.600 -0.186 0.000 1.023 90 E CA 1.305 57.325 56.400 -0.634 0.000 0.859 90 E CB 0.065 29.615 29.700 -0.250 0.000 0.780 90 E HN 0.772 nan 8.360 nan 0.000 0.523 91 G N 0.534 109.268 108.800 -0.110 0.000 2.880 91 G HA2 0.328 4.285 3.960 -0.005 0.000 0.209 91 G HA3 0.328 4.285 3.960 -0.005 0.000 0.209 91 G C 0.836 175.755 174.900 0.031 0.000 1.157 91 G CA 0.073 45.167 45.100 -0.010 0.000 0.779 91 G HN 0.618 nan 8.290 nan 0.000 0.539 92 G N 0.754 109.589 108.800 0.058 0.000 2.593 92 G HA2 -0.065 3.892 3.960 -0.005 0.000 0.237 92 G HA3 -0.065 3.892 3.960 -0.005 0.000 0.237 92 G C -0.335 174.647 174.900 0.136 0.000 1.312 92 G CA 0.118 45.299 45.100 0.135 0.000 0.896 92 G HN 0.869 nan 8.290 nan 0.000 0.574 93 D N -0.941 119.469 120.400 0.016 0.000 2.384 93 D HA 0.573 5.211 4.640 -0.005 0.000 0.250 93 D C 1.318 177.538 176.300 -0.133 0.000 1.029 93 D CA -0.840 53.017 54.000 -0.238 0.000 0.990 93 D CB 1.179 41.699 40.800 -0.467 0.000 1.175 93 D HN 0.549 nan 8.370 nan 0.000 0.532 94 L N 0.630 121.750 121.223 -0.173 0.000 2.217 94 L HA 0.146 4.483 4.340 -0.005 0.000 0.211 94 L C 2.223 179.071 176.870 -0.036 0.000 1.107 94 L CA 1.567 56.381 54.840 -0.044 0.000 0.783 94 L CB -1.038 40.995 42.059 -0.043 0.000 0.919 94 L HN 0.658 nan 8.230 nan 0.000 0.442 95 A N -1.587 121.184 122.820 -0.081 0.000 1.940 95 A HA -0.195 4.122 4.320 -0.005 0.000 0.219 95 A C 2.401 179.970 177.584 -0.025 0.000 1.176 95 A CA 2.061 54.067 52.037 -0.050 0.000 0.631 95 A CB -0.721 18.240 19.000 -0.065 0.000 0.814 95 A HN 0.466 nan 8.150 nan 0.000 0.446 96 S N -0.661 115.025 115.700 -0.023 0.000 2.406 96 S HA -0.058 4.409 4.470 -0.005 0.000 0.228 96 S C 1.806 176.401 174.600 -0.009 0.000 1.020 96 S CA 1.111 59.307 58.200 -0.007 0.000 0.965 96 S CB -0.235 62.969 63.200 0.007 0.000 0.798 96 S HN 0.334 nan 8.310 nan 0.000 0.488 97 V N 2.017 121.926 119.914 -0.009 0.000 2.358 97 V HA -0.120 3.998 4.120 -0.005 0.000 0.246 97 V C 2.015 178.107 176.094 -0.005 0.000 1.047 97 V CA 1.440 63.728 62.300 -0.019 0.000 1.035 97 V CB -0.542 31.276 31.823 -0.008 0.000 0.658 97 V HN 0.447 nan 8.190 nan 0.000 0.452 98 I N -0.234 120.344 120.570 0.014 0.000 2.315 98 I HA -0.214 3.953 4.170 -0.005 0.000 0.248 98 I C 2.511 178.629 176.117 0.001 0.000 1.117 98 I CA 1.672 62.983 61.300 0.018 0.000 1.404 98 I CB -0.540 37.470 38.000 0.017 0.000 1.071 98 I HN 0.295 nan 8.210 nan 0.000 0.419 99 T N 0.382 114.933 114.554 -0.006 0.000 2.746 99 T HA -0.231 4.116 4.350 -0.005 0.000 0.267 99 T C 1.926 176.618 174.700 -0.014 0.000 1.039 99 T CA 1.447 63.542 62.100 -0.009 0.000 1.142 99 T CB -0.167 68.698 68.868 -0.005 0.000 0.866 99 T HN 0.281 nan 8.240 nan 0.000 0.444 100 K N 0.540 120.930 120.400 -0.017 0.000 2.063 100 K HA -0.094 4.223 4.320 -0.005 0.000 0.208 100 K C 2.428 179.008 176.600 -0.034 0.000 1.048 100 K CA 1.548 57.820 56.287 -0.025 0.000 0.928 100 K CB -0.499 31.982 32.500 -0.032 0.000 0.713 100 K HN 0.353 nan 8.250 nan 0.000 0.442 101 G N -0.480 108.302 108.800 -0.030 0.000 2.394 101 G HA2 -0.175 3.782 3.960 -0.005 0.000 0.215 101 G HA3 -0.175 3.782 3.960 -0.005 0.000 0.215 101 G C 1.392 176.255 174.900 -0.062 0.000 1.165 101 G CA 1.092 46.169 45.100 -0.039 0.000 0.784 101 G HN 0.321 nan 8.290 nan 0.000 0.535 102 T N 0.918 115.448 114.554 -0.040 0.000 2.699 102 T HA -0.051 4.296 4.350 -0.005 0.000 0.268 102 T C 2.685 177.352 174.700 -0.054 0.000 1.036 102 T CA 2.344 64.416 62.100 -0.045 0.000 1.147 102 T CB -0.200 68.654 68.868 -0.023 0.000 0.862 102 T HN 0.545 nan 8.240 nan 0.000 0.446 103 K N 0.719 121.094 120.400 -0.043 0.000 2.400 103 K HA 0.213 4.530 4.320 -0.005 0.000 0.194 103 K C 1.740 178.311 176.600 -0.048 0.000 1.033 103 K CA 0.734 56.999 56.287 -0.038 0.000 1.021 103 K CB -0.172 32.314 32.500 -0.024 0.000 0.808 103 K HN 0.377 nan 8.250 nan 0.000 0.505 104 E N -0.839 119.325 120.200 -0.061 0.000 2.474 104 E HA 0.188 4.535 4.350 -0.005 0.000 0.195 104 E C 0.716 177.259 176.600 -0.094 0.000 1.039 104 E CA 0.769 57.129 56.400 -0.066 0.000 0.881 104 E CB 0.237 29.900 29.700 -0.062 0.000 0.970 104 E HN 0.498 nan 8.360 nan 0.000 0.486 105 R N 0.776 121.202 120.500 -0.124 0.000 3.251 105 R HA -0.220 4.117 4.340 -0.005 0.000 0.249 105 R C 0.010 176.162 176.300 -0.247 0.000 0.949 105 R CA 1.379 57.365 56.100 -0.189 0.000 0.645 105 R CB -3.203 27.016 30.300 -0.136 0.000 1.065 105 R HN 0.146 nan 8.270 nan 0.000 0.452 106 Q N -0.265 119.383 119.800 -0.253 0.000 2.350 106 Q HA 0.566 4.903 4.340 -0.005 0.000 0.255 106 Q C -0.914 175.008 176.000 -0.130 0.000 0.951 106 Q CA -0.689 55.001 55.803 -0.188 0.000 0.751 106 Q CB 0.804 29.485 28.738 -0.094 0.000 1.296 106 Q HN 0.558 nan 8.270 nan 0.000 0.453 107 Y N 2.294 122.595 120.300 0.002 0.000 2.379 107 Y HA 0.226 4.773 4.550 -0.005 0.000 0.337 107 Y C 0.469 176.406 175.900 0.061 0.000 1.238 107 Y CA -0.468 57.661 58.100 0.047 0.000 1.405 107 Y CB 0.769 39.255 38.460 0.043 0.000 1.310 107 Y HN 0.438 nan 8.280 nan 0.000 0.569 108 L N 2.479 123.900 121.223 0.329 0.000 2.418 108 L HA 0.142 4.479 4.340 -0.005 0.000 0.265 108 L C -0.038 177.007 176.870 0.291 0.000 1.143 108 L CA -0.670 54.309 54.840 0.233 0.000 0.809 108 L CB 0.289 42.504 42.059 0.260 0.000 1.124 108 L HN 0.567 nan 8.230 nan 0.000 0.456 109 D N 1.360 121.887 120.400 0.212 0.000 2.443 109 D HA -0.079 4.558 4.640 -0.005 0.000 0.239 109 D C 0.904 177.380 176.300 0.293 0.000 1.136 109 D CA 0.237 54.358 54.000 0.203 0.000 0.879 109 D CB 1.121 42.015 40.800 0.157 0.000 1.195 109 D HN 0.601 nan 8.370 nan 0.000 0.443 110 E N 1.657 122.016 120.200 0.265 0.000 2.130 110 E HA -0.230 4.117 4.350 -0.005 0.000 0.196 110 E C 1.141 177.831 176.600 0.150 0.000 0.998 110 E CA 1.177 57.734 56.400 0.263 0.000 0.806 110 E CB 0.280 30.111 29.700 0.217 0.000 0.738 110 E HN 0.342 nan 8.360 nan 0.000 0.459 111 E N -0.104 120.209 120.200 0.188 0.000 2.110 111 E HA -0.193 4.154 4.350 -0.005 0.000 0.193 111 E C 1.821 178.541 176.600 0.200 0.000 0.988 111 E CA 0.871 57.405 56.400 0.223 0.000 0.804 111 E CB -0.355 29.514 29.700 0.280 0.000 0.745 111 E HN 0.371 nan 8.360 nan 0.000 0.458 112 F N 1.354 121.348 119.950 0.073 0.000 2.146 112 F HA -0.173 4.351 4.527 -0.004 0.000 0.298 112 F C 2.211 177.999 175.800 -0.020 0.000 1.096 112 F CA 0.875 58.899 58.000 0.040 0.000 1.275 112 F CB -0.285 38.740 39.000 0.042 0.000 1.008 112 F HN -0.223 nan 8.300 nan 0.000 0.480 113 V N 0.872 120.728 119.914 -0.098 0.000 2.407 113 V HA -0.302 3.815 4.120 -0.005 0.000 0.248 113 V C 2.510 178.406 176.094 -0.331 0.000 1.055 113 V CA 1.833 63.967 62.300 -0.277 0.000 1.049 113 V CB -0.764 30.933 31.823 -0.211 0.000 0.662 113 V HN 0.379 nan 8.190 nan 0.000 0.455 114 L N -0.751 120.291 121.223 -0.302 0.000 2.093 114 L HA -0.132 4.205 4.340 -0.005 0.000 0.208 114 L C 2.806 179.406 176.870 -0.451 0.000 1.085 114 L CA 1.451 56.010 54.840 -0.468 0.000 0.755 114 L CB -0.622 40.962 42.059 -0.791 0.000 0.904 114 L HN 0.247 nan 8.230 nan 0.000 0.435 115 R N -0.281 120.041 120.500 -0.297 0.000 2.080 115 R HA -0.154 4.183 4.340 -0.005 0.000 0.236 115 R C 2.254 178.388 176.300 -0.277 0.000 1.137 115 R CA 1.548 57.534 56.100 -0.189 0.000 0.943 115 R CB -0.652 29.603 30.300 -0.075 0.000 0.846 115 R HN 0.182 nan 8.270 nan 0.000 0.431 116 V N 1.533 121.187 119.914 -0.433 0.000 2.343 116 V HA -0.305 3.812 4.120 -0.005 0.000 0.247 116 V C 2.425 178.355 176.094 -0.273 0.000 1.051 116 V CA 2.011 64.079 62.300 -0.386 0.000 1.036 116 V CB -0.465 31.045 31.823 -0.521 0.000 0.654 116 V HN 0.382 nan 8.190 nan 0.000 0.451 117 M N -0.076 119.354 119.600 -0.284 0.000 2.065 117 M HA -0.217 4.260 4.480 -0.005 0.000 0.259 117 M C 2.230 178.407 176.300 -0.205 0.000 1.069 117 M CA 2.563 57.725 55.300 -0.231 0.000 1.110 117 M CB -0.428 32.028 32.600 -0.240 0.000 1.328 117 M HN 0.387 nan 8.290 nan 0.000 0.405 118 T N 0.607 115.015 114.554 -0.244 0.000 2.674 118 T HA -0.198 4.149 4.350 -0.005 0.000 0.265 118 T C 1.744 176.315 174.700 -0.214 0.000 1.039 118 T CA 1.928 63.867 62.100 -0.269 0.000 1.150 118 T CB -0.325 68.312 68.868 -0.385 0.000 0.864 118 T HN 0.566 nan 8.240 nan 0.000 0.427 119 Q N 0.193 119.889 119.800 -0.173 0.000 2.123 119 Q HA 0.129 4.466 4.340 -0.005 0.000 0.199 119 Q C 2.421 178.385 176.000 -0.061 0.000 0.966 119 Q CA 0.821 56.574 55.803 -0.083 0.000 0.845 119 Q CB -0.239 28.473 28.738 -0.043 0.000 0.907 119 Q HN 0.446 nan 8.270 nan 0.000 0.439 120 L N 0.046 121.212 121.223 -0.094 0.000 2.156 120 L HA -0.124 4.213 4.340 -0.005 0.000 0.208 120 L C 2.208 179.025 176.870 -0.089 0.000 1.095 120 L CA 0.948 55.739 54.840 -0.081 0.000 0.770 120 L CB -0.353 41.650 42.059 -0.092 0.000 0.914 120 L HN 0.251 nan 8.230 nan 0.000 0.439 121 T N 0.232 114.729 114.554 -0.096 0.000 2.777 121 T HA -0.124 4.223 4.350 -0.005 0.000 0.266 121 T C 1.978 176.630 174.700 -0.079 0.000 1.040 121 T CA 1.046 63.096 62.100 -0.083 0.000 1.141 121 T CB -0.138 68.686 68.868 -0.074 0.000 0.868 121 T HN 0.180 nan 8.240 nan 0.000 0.444 122 L N 0.770 121.960 121.223 -0.054 0.000 2.046 122 L HA -0.087 4.250 4.340 -0.005 0.000 0.208 122 L C 3.032 179.800 176.870 -0.170 0.000 1.077 122 L CA 1.193 56.027 54.840 -0.011 0.000 0.747 122 L CB -0.664 41.470 42.059 0.125 0.000 0.896 122 L HN 0.233 nan 8.230 nan 0.000 0.432 123 A N 0.180 122.886 122.820 -0.189 0.000 1.883 123 A HA -0.196 4.121 4.320 -0.005 0.000 0.217 123 A C 2.260 179.682 177.584 -0.269 0.000 1.186 123 A CA 1.556 53.416 52.037 -0.295 0.000 0.624 123 A CB -0.779 18.159 19.000 -0.104 0.000 0.822 123 A HN 0.355 nan 8.150 nan 0.000 0.444 124 L N -0.711 120.375 121.223 -0.229 0.000 2.042 124 L HA -0.234 4.103 4.340 -0.005 0.000 0.210 124 L C 2.662 179.210 176.870 -0.536 0.000 1.076 124 L CA 2.027 56.637 54.840 -0.384 0.000 0.749 124 L CB -0.473 41.389 42.059 -0.328 0.000 0.893 124 L HN 0.511 nan 8.230 nan 0.000 0.432 125 K N 0.334 120.561 120.400 -0.289 0.000 2.063 125 K HA -0.283 4.034 4.320 -0.005 0.000 0.208 125 K C 2.060 178.584 176.600 -0.127 0.000 1.048 125 K CA 1.947 58.148 56.287 -0.144 0.000 0.928 125 K CB 0.034 32.510 32.500 -0.039 0.000 0.713 125 K HN 0.101 nan 8.250 nan 0.000 0.442 126 E N 0.394 120.468 120.200 -0.209 0.000 2.072 126 E HA -0.131 4.216 4.350 -0.005 0.000 0.191 126 E C 1.799 178.315 176.600 -0.140 0.000 0.985 126 E CA 1.599 57.894 56.400 -0.175 0.000 0.801 126 E CB -0.406 29.074 29.700 -0.366 0.000 0.750 126 E HN 0.411 nan 8.360 nan 0.000 0.452 127 C N 0.179 119.364 119.300 -0.192 0.000 2.429 127 C HA -0.106 4.351 4.460 -0.005 0.000 0.277 127 C C 2.420 177.411 174.990 0.001 0.000 1.262 127 C CA 1.256 60.198 59.018 -0.126 0.000 1.733 127 C CB -1.484 26.188 27.740 -0.114 0.000 2.010 127 C HN 0.577 nan 8.230 nan 0.000 0.483 128 H N -0.314 118.740 119.070 -0.028 0.000 2.387 128 H HA -0.131 4.421 4.556 -0.008 0.000 0.299 128 H C 2.580 177.898 175.328 -0.016 0.000 1.090 128 H CA 1.126 57.165 56.048 -0.014 0.000 1.332 128 H CB -0.101 29.659 29.762 -0.003 0.000 1.386 128 H HN 0.395 nan 8.280 nan 0.000 0.516 129 R N 1.054 121.612 120.500 0.097 0.000 2.081 129 R HA -0.105 4.232 4.340 -0.005 0.000 0.235 129 R C 1.850 178.165 176.300 0.026 0.000 1.131 129 R CA 1.013 57.143 56.100 0.051 0.000 0.960 129 R CB 0.150 30.470 30.300 0.033 0.000 0.856 129 R HN 0.188 nan 8.270 nan 0.000 0.436 130 R N 0.300 120.803 120.500 0.006 0.000 2.285 130 R HA 0.082 4.419 4.340 -0.005 0.000 0.213 130 R C 0.695 176.990 176.300 -0.009 0.000 1.068 130 R CA 0.362 56.452 56.100 -0.017 0.000 1.004 130 R CB -0.097 30.169 30.300 -0.056 0.000 0.873 130 R HN 0.123 nan 8.270 nan 0.000 0.467 142 L N 1.663 122.937 121.223 0.085 0.000 2.312 142 L HA 0.652 4.989 4.340 -0.005 0.000 0.287 142 L C 0.297 177.258 176.870 0.152 0.000 1.091 142 L CA -0.173 54.725 54.840 0.096 0.000 0.846 142 L CB 0.206 42.335 42.059 0.117 0.000 1.219 142 L HN 0.546 nan 8.230 nan 0.000 0.439 143 K N 3.366 123.798 120.400 0.054 0.000 2.548 143 K HA 0.615 4.932 4.320 -0.005 0.000 0.282 143 K C -2.753 173.822 176.600 -0.043 0.000 1.006 143 K CA -1.559 54.727 56.287 -0.001 0.000 0.892 143 K CB 1.010 33.381 32.500 -0.215 0.000 1.499 143 K HN -0.068 nan 8.250 nan 0.000 0.433 144 P HA -0.159 nan 4.420 nan 0.000 0.216 144 P C 1.021 178.211 177.300 -0.184 0.000 1.150 144 P CA 1.905 64.958 63.100 -0.079 0.000 0.837 144 P CB -0.024 31.653 31.700 -0.039 0.000 0.786 145 A N -0.856 121.863 122.820 -0.169 0.000 2.172 145 A HA -0.131 4.186 4.320 -0.005 0.000 0.216 145 A C 1.589 178.983 177.584 -0.317 0.000 1.154 145 A CA 1.289 53.204 52.037 -0.203 0.000 0.701 145 A CB -1.366 17.579 19.000 -0.092 0.000 0.789 145 A HN 0.299 nan 8.150 nan 0.000 0.465 146 N N -0.975 117.559 118.700 -0.277 0.000 2.214 146 N HA 0.246 4.983 4.740 -0.005 0.000 0.214 146 N C -1.060 174.275 175.510 -0.291 0.000 1.132 146 N CA -0.202 52.729 53.050 -0.199 0.000 0.856 146 N CB 1.141 39.579 38.487 -0.083 0.000 1.020 146 N HN 0.149 nan 8.380 nan 0.000 0.509 147 V N 1.678 121.265 119.914 -0.545 0.000 2.444 147 V HA 0.435 4.552 4.120 -0.005 0.000 0.294 147 V C -0.848 174.917 176.094 -0.549 0.000 1.022 147 V CA -0.602 61.495 62.300 -0.339 0.000 0.850 147 V CB 0.881 32.604 31.823 -0.168 0.000 0.992 147 V HN 0.014 nan 8.190 nan 0.000 0.426 148 F N 4.512 124.458 119.950 -0.006 0.000 2.538 148 F HA 0.727 5.250 4.527 -0.006 0.000 0.325 148 F C -0.088 175.719 175.800 0.011 0.000 1.066 148 F CA -0.889 57.109 58.000 -0.002 0.000 0.946 148 F CB 1.738 40.723 39.000 -0.024 0.000 1.199 148 F HN 0.168 nan 8.300 nan 0.000 0.473 149 L N 2.287 123.619 121.223 0.181 0.000 2.341 149 L HA 0.436 4.773 4.340 -0.005 0.000 0.278 149 L C -0.598 176.311 176.870 0.066 0.000 1.005 149 L CA -0.952 53.964 54.840 0.126 0.000 0.818 149 L CB 1.503 43.642 42.059 0.132 0.000 1.259 149 L HN 0.622 nan 8.230 nan 0.000 0.418 150 D N 1.783 122.215 120.400 0.054 0.000 2.507 150 D HA 0.186 4.823 4.640 -0.005 0.000 0.280 150 D C 1.029 177.338 176.300 0.014 0.000 1.219 150 D CA -0.423 53.578 54.000 0.001 0.000 1.085 150 D CB 0.907 41.722 40.800 0.025 0.000 1.134 150 D HN 0.479 nan 8.370 nan 0.000 0.583 151 G N -1.624 107.184 108.800 0.014 0.000 3.141 151 G HA2 0.023 3.980 3.960 -0.005 0.000 0.218 151 G HA3 0.023 3.980 3.960 -0.005 0.000 0.218 151 G C 0.568 175.503 174.900 0.057 0.000 1.170 151 G CA -0.282 44.837 45.100 0.031 0.000 0.769 151 G HN 0.385 nan 8.290 nan 0.000 0.546 152 K N 0.010 120.455 120.400 0.076 0.000 2.676 152 K HA 0.206 4.523 4.320 -0.005 0.000 0.205 152 K C 0.407 177.076 176.600 0.115 0.000 1.084 152 K CA -0.273 56.070 56.287 0.093 0.000 1.057 152 K CB 0.557 33.122 32.500 0.108 0.000 0.791 152 K HN 0.180 nan 8.250 nan 0.000 0.484 153 Q N -0.045 119.826 119.800 0.119 0.000 2.493 153 Q HA -0.163 4.174 4.340 -0.005 0.000 0.260 153 Q C -0.671 175.426 176.000 0.162 0.000 0.905 153 Q CA 0.454 56.352 55.803 0.158 0.000 1.140 153 Q CB -1.236 27.598 28.738 0.161 0.000 1.435 153 Q HN 0.356 nan 8.270 nan 0.000 0.581 154 N N 0.237 119.019 118.700 0.136 0.000 2.509 154 N HA 0.466 5.203 4.740 -0.005 0.000 0.287 154 N C -0.376 175.194 175.510 0.101 0.000 1.121 154 N CA -0.235 52.886 53.050 0.119 0.000 0.977 154 N CB 1.578 40.129 38.487 0.107 0.000 1.167 154 N HN -0.080 nan 8.380 nan 0.000 0.476 155 V N 1.757 121.715 119.914 0.072 0.000 2.448 155 V HA 0.421 4.538 4.120 -0.005 0.000 0.295 155 V C -0.142 175.990 176.094 0.064 0.000 1.025 155 V CA -0.639 61.691 62.300 0.051 0.000 0.859 155 V CB 1.379 33.186 31.823 -0.026 0.000 0.988 155 V HN 0.513 nan 8.190 nan 0.000 0.431 156 K N 3.785 124.245 120.400 0.099 0.000 2.443 156 K HA 0.599 4.916 4.320 -0.005 0.000 0.252 156 K C -1.317 175.384 176.600 0.168 0.000 0.933 156 K CA -0.860 55.501 56.287 0.124 0.000 0.792 156 K CB 2.598 35.168 32.500 0.117 0.000 1.185 156 K HN 0.466 nan 8.250 nan 0.000 0.425 157 L N 2.371 123.677 121.223 0.140 0.000 2.319 157 L HA 0.448 4.785 4.340 -0.005 0.000 0.280 157 L C 0.189 177.122 176.870 0.105 0.000 1.099 157 L CA 0.719 55.625 54.840 0.111 0.000 0.828 157 L CB 0.789 42.909 42.059 0.103 0.000 1.150 157 L HN 0.794 nan 8.230 nan 0.000 0.442 158 G N 2.116 110.957 108.800 0.070 0.000 3.119 158 G HA2 0.270 4.227 3.960 -0.005 0.000 0.206 158 G HA3 0.270 4.227 3.960 -0.005 0.000 0.206 158 G C -0.748 173.896 174.900 -0.427 0.000 1.313 158 G CA -0.465 44.626 45.100 -0.014 0.000 1.010 158 G HN 0.600 nan 8.290 nan 0.000 0.578 159 D N -0.580 119.762 120.400 -0.096 0.000 3.142 159 D HA -0.151 4.486 4.640 -0.005 0.000 0.221 159 D C -0.608 175.502 176.300 -0.316 0.000 1.193 159 D CA 0.686 54.632 54.000 -0.091 0.000 0.900 159 D CB -0.769 40.055 40.800 0.040 0.000 0.886 159 D HN 0.141 nan 8.370 nan 0.000 0.399 176 F N 0.526 120.466 119.950 -0.016 0.000 2.640 176 F HA 0.562 5.086 4.527 -0.006 0.000 0.324 176 F C 1.409 177.199 175.800 -0.017 0.000 1.077 176 F CA 0.230 58.219 58.000 -0.017 0.000 0.965 176 F CB 2.005 40.998 39.000 -0.011 0.000 1.351 176 F HN 0.125 nan 8.300 nan 0.000 0.487 177 V N 0.163 119.920 119.914 -0.261 0.000 0.481 177 V HA -0.321 3.796 4.120 -0.005 0.000 0.092 177 V C 0.973 176.971 176.094 -0.160 0.000 2.400 177 V CA 1.579 63.807 62.300 -0.122 0.000 3.646 177 V CB -2.236 29.624 31.823 0.062 0.000 0.927 177 V HN 1.250 nan 8.190 nan 0.000 0.973 178 G N 1.267 109.998 108.800 -0.115 0.000 2.484 178 G HA2 0.388 4.345 3.960 -0.005 0.000 0.235 178 G HA3 0.388 4.345 3.960 -0.005 0.000 0.235 178 G C -0.023 174.747 174.900 -0.217 0.000 1.282 178 G CA 0.932 45.959 45.100 -0.122 0.000 0.857 178 G HN 0.599 nan 8.290 nan 0.000 0.571 179 T N 3.841 118.220 114.554 -0.291 0.000 2.744 179 T HA 0.408 4.755 4.350 -0.005 0.000 0.291 179 T C -1.933 172.441 174.700 -0.543 0.000 0.957 179 T CA -0.867 60.929 62.100 -0.505 0.000 1.002 179 T CB 1.830 70.201 68.868 -0.829 0.000 0.919 179 T HN 0.407 nan 8.240 nan 0.000 0.468 180 P HA 0.154 nan 4.420 nan 0.000 0.230 180 P C 0.152 177.411 177.300 -0.068 0.000 1.791 180 P CA -0.269 62.728 63.100 -0.171 0.000 1.020 180 P CB -0.318 31.316 31.700 -0.110 0.000 1.977 181 Y N -0.058 120.281 120.300 0.064 0.000 2.193 181 Y HA -0.219 4.328 4.550 -0.005 0.000 0.285 181 Y C 1.470 177.661 175.900 0.486 0.000 1.166 181 Y CA 1.222 59.458 58.100 0.226 0.000 1.181 181 Y CB -0.474 38.112 38.460 0.210 0.000 0.976 181 Y HN 0.187 nan 8.280 nan 0.000 0.520 182 Y N -1.109 119.347 120.300 0.261 0.000 2.493 182 Y HA 0.174 4.720 4.550 -0.006 0.000 0.275 182 Y C 0.596 176.682 175.900 0.310 0.000 1.183 182 Y CA -1.279 56.991 58.100 0.283 0.000 1.258 182 Y CB -0.856 37.715 38.460 0.185 0.000 1.108 182 Y HN 0.047 nan 8.280 nan 0.000 0.521 183 M N 1.733 121.522 119.600 0.315 0.000 2.268 183 M HA 0.137 4.614 4.480 -0.005 0.000 0.349 183 M C 0.595 176.826 176.300 -0.116 0.000 1.485 183 M CA -0.195 55.158 55.300 0.089 0.000 1.094 183 M CB 0.245 32.842 32.600 -0.004 0.000 1.843 183 M HN 0.198 nan 8.290 nan 0.000 0.460 184 S N 5.784 121.251 115.700 -0.389 0.000 2.603 184 S HA 0.448 4.916 4.470 -0.005 0.000 0.268 184 S C -2.035 172.082 174.600 -0.806 0.000 1.317 184 S CA -1.034 56.486 58.200 -1.134 0.000 1.012 184 S CB 0.448 63.132 63.200 -0.860 0.000 0.926 184 S HN 0.651 nan 8.310 nan 0.000 0.539 185 P HA -0.222 nan 4.420 nan 0.000 0.215 185 P C 1.727 178.806 177.300 -0.368 0.000 1.163 185 P CA 1.722 64.474 63.100 -0.580 0.000 0.894 185 P CB -0.082 31.281 31.700 -0.562 0.000 0.791 186 E N -0.294 119.700 120.200 -0.343 0.000 2.106 186 E HA -0.207 4.140 4.350 -0.005 0.000 0.192 186 E C 1.702 178.197 176.600 -0.175 0.000 0.984 186 E CA 1.185 57.458 56.400 -0.212 0.000 0.806 186 E CB -1.150 28.450 29.700 -0.168 0.000 0.750 186 E HN 0.273 nan 8.360 nan 0.000 0.458 187 Q N 0.531 120.211 119.800 -0.200 0.000 2.369 187 Q HA -0.015 4.322 4.340 -0.005 0.000 0.206 187 Q C 2.324 178.249 176.000 -0.125 0.000 0.963 187 Q CA 1.435 57.156 55.803 -0.137 0.000 0.894 187 Q CB -0.333 28.334 28.738 -0.118 0.000 0.965 187 Q HN 0.634 nan 8.270 nan 0.000 0.475 188 M N -2.039 117.465 119.600 -0.161 0.000 2.514 188 M HA 0.095 4.572 4.480 -0.005 0.000 0.258 188 M C 0.787 177.023 176.300 -0.106 0.000 1.119 188 M CA 0.882 56.104 55.300 -0.131 0.000 1.111 188 M CB 0.087 32.593 32.600 -0.156 0.000 1.390 188 M HN -0.136 nan 8.290 nan 0.000 0.475 189 N N 2.064 120.697 118.700 -0.111 0.000 2.305 189 N HA 0.035 4.772 4.740 -0.005 0.000 0.179 189 N C -0.375 175.095 175.510 -0.066 0.000 1.019 189 N CA 0.804 53.803 53.050 -0.085 0.000 0.869 189 N CB 0.186 38.620 38.487 -0.089 0.000 1.000 189 N HN 0.453 nan 8.380 nan 0.000 0.431 190 R N -0.871 119.589 120.500 -0.068 0.000 2.658 190 R HA 0.442 4.780 4.340 -0.005 0.000 0.287 190 R C -0.588 175.682 176.300 -0.051 0.000 1.209 190 R CA -0.304 55.765 56.100 -0.051 0.000 1.046 190 R CB -1.054 29.220 30.300 -0.043 0.000 1.247 190 R HN -0.088 nan 8.270 nan 0.000 0.405 191 M N 0.647 120.222 119.600 -0.041 0.000 2.364 191 M HA 0.569 5.046 4.480 -0.005 0.000 0.342 191 M C -0.088 176.196 176.300 -0.027 0.000 1.601 191 M CA 0.419 55.699 55.300 -0.034 0.000 1.156 191 M CB -0.373 32.213 32.600 -0.023 0.000 1.912 191 M HN 0.782 nan 8.290 nan 0.000 0.460 192 S N 1.881 117.563 115.700 -0.029 0.000 2.596 192 S HA 0.829 5.296 4.470 -0.005 0.000 0.270 192 S C -0.412 174.175 174.600 -0.022 0.000 1.155 192 S CA 0.084 58.270 58.200 -0.023 0.000 0.827 192 S CB 0.407 63.591 63.200 -0.027 0.000 1.130 192 S HN 1.978 nan 8.310 nan 0.000 0.467 193 Y N 1.749 122.037 120.300 -0.019 0.000 2.729 193 Y HA 0.467 5.014 4.550 -0.005 0.000 0.331 193 Y C 0.429 176.308 175.900 -0.035 0.000 1.208 193 Y CA 0.234 58.322 58.100 -0.021 0.000 1.521 193 Y CB -0.247 38.201 38.460 -0.021 0.000 1.233 193 Y HN 0.738 nan 8.280 nan 0.000 0.539 194 N N 2.494 121.170 118.700 -0.040 0.000 2.697 194 N HA 0.133 4.870 4.740 -0.005 0.000 0.271 194 N C 0.127 175.596 175.510 -0.067 0.000 1.149 194 N CA -0.259 52.759 53.050 -0.053 0.000 0.939 194 N CB 1.292 39.755 38.487 -0.039 0.000 1.534 194 N HN 0.705 nan 8.380 nan 0.000 0.556 195 E N 1.171 121.278 120.200 -0.155 0.000 2.265 195 E HA -0.075 4.272 4.350 -0.005 0.000 0.196 195 E C 0.756 177.331 176.600 -0.041 0.000 0.996 195 E CA 0.725 56.963 56.400 -0.270 0.000 0.832 195 E CB 0.354 29.669 29.700 -0.641 0.000 0.756 195 E HN 0.403 nan 8.360 nan 0.000 0.491 196 K N 0.269 120.662 120.400 -0.011 0.000 2.366 196 K HA 0.061 4.378 4.320 -0.005 0.000 0.198 196 K C 1.986 178.638 176.600 0.085 0.000 1.044 196 K CA 0.416 56.732 56.287 0.048 0.000 0.973 196 K CB 0.150 32.671 32.500 0.035 0.000 0.767 196 K HN -0.027 nan 8.250 nan 0.000 0.475 197 S N 1.591 117.325 115.700 0.056 0.000 2.406 197 S HA -0.092 4.375 4.470 -0.005 0.000 0.228 197 S C 1.206 175.901 174.600 0.159 0.000 1.020 197 S CA 1.051 59.296 58.200 0.075 0.000 0.965 197 S CB -0.051 63.156 63.200 0.011 0.000 0.798 197 S HN 0.269 nan 8.310 nan 0.000 0.488 198 D N 1.590 122.084 120.400 0.156 0.000 2.144 198 D HA -0.010 4.628 4.640 -0.005 0.000 0.200 198 D C 1.797 178.193 176.300 0.159 0.000 0.978 198 D CA 0.624 54.735 54.000 0.184 0.000 0.833 198 D CB -0.202 40.756 40.800 0.264 0.000 0.961 198 D HN 0.262 nan 8.370 nan 0.000 0.470 199 I N 0.417 121.079 120.570 0.155 0.000 2.315 199 I HA -0.209 3.958 4.170 -0.005 0.000 0.248 199 I C 2.360 178.535 176.117 0.097 0.000 1.117 199 I CA 0.672 62.034 61.300 0.104 0.000 1.404 199 I CB -1.090 36.970 38.000 0.099 0.000 1.071 199 I HN 0.285 nan 8.210 nan 0.000 0.419 200 W N 2.342 123.629 121.300 -0.023 0.000 2.335 200 W HA -0.223 4.433 4.660 -0.006 0.000 0.311 200 W C 2.467 178.934 176.519 -0.087 0.000 1.213 200 W CA 1.878 59.194 57.345 -0.048 0.000 1.274 200 W CB -0.413 29.028 29.460 -0.032 0.000 1.148 200 W HN 0.096 nan 8.180 nan 0.000 0.498 201 S N 1.345 117.180 115.700 0.225 0.000 2.382 201 S HA -0.224 4.244 4.470 -0.005 0.000 0.228 201 S C 1.726 176.246 174.600 -0.133 0.000 1.027 201 S CA 1.478 59.735 58.200 0.095 0.000 0.991 201 S CB -0.859 62.488 63.200 0.245 0.000 0.823 201 S HN 0.264 nan 8.310 nan 0.000 0.469 202 L N 2.385 123.562 121.223 -0.077 0.000 2.046 202 L HA 0.021 4.358 4.340 -0.005 0.000 0.208 202 L C 2.279 179.000 176.870 -0.248 0.000 1.077 202 L CA 2.046 56.807 54.840 -0.130 0.000 0.747 202 L CB -1.437 40.575 42.059 -0.079 0.000 0.896 202 L HN 0.294 nan 8.230 nan 0.000 0.432 203 G N -1.098 107.525 108.800 -0.295 0.000 2.476 203 G HA2 -0.325 3.632 3.960 -0.005 0.000 0.218 203 G HA3 -0.325 3.632 3.960 -0.005 0.000 0.218 203 G C 1.606 176.189 174.900 -0.529 0.000 1.164 203 G CA 1.191 46.049 45.100 -0.404 0.000 0.768 203 G HN 0.550 nan 8.290 nan 0.000 0.560 204 C N -0.278 118.596 119.300 -0.710 0.000 2.440 204 C HA 0.128 4.585 4.460 -0.005 0.000 0.278 204 C C 2.751 177.267 174.990 -0.791 0.000 1.295 204 C CA 0.685 59.170 59.018 -0.888 0.000 1.738 204 C CB -1.001 26.004 27.740 -1.226 0.000 1.987 204 C HN 0.513 nan 8.230 nan 0.000 0.492 205 L N 0.192 120.998 121.223 -0.695 0.000 2.056 205 L HA -0.093 4.244 4.340 -0.005 0.000 0.207 205 L C 2.364 179.111 176.870 -0.205 0.000 1.078 205 L CA 1.596 56.265 54.840 -0.286 0.000 0.749 205 L CB -0.305 41.713 42.059 -0.068 0.000 0.901 205 L HN 0.324 nan 8.230 nan 0.000 0.433 206 L N -1.380 119.693 121.223 -0.250 0.000 2.093 206 L HA -0.250 4.087 4.340 -0.005 0.000 0.208 206 L C 2.524 179.229 176.870 -0.276 0.000 1.085 206 L CA 1.272 55.961 54.840 -0.252 0.000 0.755 206 L CB -0.767 41.134 42.059 -0.263 0.000 0.904 206 L HN 0.314 nan 8.230 nan 0.000 0.435 207 Y N 1.068 121.118 120.300 -0.416 0.000 2.128 207 Y HA -0.334 4.213 4.550 -0.005 0.000 0.284 207 Y C 2.676 178.371 175.900 -0.342 0.000 1.154 207 Y CA 2.166 60.004 58.100 -0.436 0.000 1.149 207 Y CB -0.094 38.029 38.460 -0.562 0.000 0.976 207 Y HN 0.211 nan 8.280 nan 0.000 0.505 208 E N -0.126 120.046 120.200 -0.045 0.000 2.106 208 E HA -0.196 4.151 4.350 -0.005 0.000 0.192 208 E C 2.273 178.825 176.600 -0.081 0.000 0.984 208 E CA 1.072 57.458 56.400 -0.024 0.000 0.806 208 E CB -0.327 29.392 29.700 0.030 0.000 0.750 208 E HN 0.567 nan 8.360 nan 0.000 0.458 209 L N 0.319 121.478 121.223 -0.107 0.000 2.079 209 L HA -0.272 4.065 4.340 -0.005 0.000 0.210 209 L C 2.496 179.287 176.870 -0.133 0.000 1.081 209 L CA 1.239 56.034 54.840 -0.076 0.000 0.752 209 L CB -0.284 41.719 42.059 -0.093 0.000 0.896 209 L HN 0.465 nan 8.230 nan 0.000 0.433 210 C N -1.156 117.927 119.300 -0.361 0.000 2.500 210 C HA 0.029 4.486 4.460 -0.005 0.000 0.279 210 C C 2.837 177.611 174.990 -0.360 0.000 1.288 210 C CA 0.620 59.273 59.018 -0.608 0.000 1.710 210 C CB -0.770 26.318 27.740 -1.087 0.000 2.052 210 C HN 0.607 nan 8.230 nan 0.000 0.488 211 A N -0.521 122.061 122.820 -0.397 0.000 2.178 211 A HA 0.376 4.693 4.320 -0.005 0.000 0.211 211 A C 1.295 178.904 177.584 0.041 0.000 1.157 211 A CA 0.302 52.184 52.037 -0.259 0.000 0.780 211 A CB -0.423 18.308 19.000 -0.448 0.000 0.828 211 A HN 0.642 nan 8.150 nan 0.000 0.476 212 L N -1.964 119.280 121.223 0.035 0.000 4.429 212 L HA -0.237 4.100 4.340 -0.005 0.000 0.422 212 L C 0.041 176.924 176.870 0.021 0.000 1.149 212 L CA 0.892 55.770 54.840 0.064 0.000 0.972 212 L CB -2.169 39.961 42.059 0.119 0.000 2.059 212 L HN 0.817 nan 8.230 nan 0.000 0.870 213 M N -3.466 116.140 119.600 0.010 0.000 2.520 213 M HA 0.758 5.235 4.480 -0.005 0.000 0.280 213 M C -2.975 173.335 176.300 0.017 0.000 1.232 213 M CA -1.948 53.340 55.300 -0.019 0.000 0.892 213 M CB 2.212 34.808 32.600 -0.007 0.000 1.728 213 M HN -0.338 nan 8.290 nan 0.000 0.475 214 P HA 0.272 nan 4.420 nan 0.000 0.272 214 P C -2.203 174.931 177.300 -0.277 0.000 1.230 214 P CA -0.974 62.047 63.100 -0.131 0.000 0.788 214 P CB -0.167 31.393 31.700 -0.233 0.000 0.949 215 P HA -0.018 nan 4.420 nan 0.000 0.221 215 P C -0.336 176.357 177.300 -1.012 0.000 1.150 215 P CA 1.359 63.557 63.100 -1.502 0.000 0.800 215 P CB 0.128 30.429 31.700 -2.333 0.000 0.787 216 F N 0.515 120.364 119.950 -0.168 0.000 2.493 216 F HA 0.435 4.959 4.527 -0.005 0.000 0.329 216 F C 0.756 176.615 175.800 0.098 0.000 1.126 216 F CA -0.576 57.428 58.000 0.007 0.000 0.937 216 F CB 1.617 40.664 39.000 0.078 0.000 1.146 216 F HN -0.275 nan 8.300 nan 0.000 0.442 217 T N 0.060 114.745 114.554 0.218 0.000 2.906 217 T HA 0.990 5.337 4.350 -0.005 0.000 0.295 217 T C -0.785 173.950 174.700 0.058 0.000 1.075 217 T CA -0.862 61.345 62.100 0.179 0.000 1.005 217 T CB 2.167 71.053 68.868 0.029 0.000 1.136 217 T HN 1.136 nan 8.240 nan 0.000 0.498 218 A N 0.426 123.217 122.820 -0.048 0.000 2.544 218 A HA 0.675 4.992 4.320 -0.005 0.000 0.291 218 A C -0.653 176.779 177.584 -0.252 0.000 1.055 218 A CA -0.939 51.017 52.037 -0.135 0.000 0.651 218 A CB 0.100 19.100 19.000 -0.001 0.000 1.296 218 A HN 0.725 nan 8.150 nan 0.000 0.431 219 F N 1.026 121.004 119.950 0.046 0.000 2.619 219 F HA 0.202 4.727 4.527 -0.004 0.000 0.293 219 F C 1.514 177.307 175.800 -0.012 0.000 1.119 219 F CA 1.236 59.250 58.000 0.024 0.000 1.445 219 F CB 0.583 39.599 39.000 0.027 0.000 1.119 219 F HN 0.620 nan 8.300 nan 0.000 0.573 220 S N -1.217 114.558 115.700 0.125 0.000 2.599 220 S HA 0.251 4.718 4.470 -0.005 0.000 0.294 220 S C 0.426 175.013 174.600 -0.020 0.000 1.094 220 S CA -0.762 57.461 58.200 0.039 0.000 0.931 220 S CB 1.997 65.226 63.200 0.049 0.000 1.093 220 S HN 0.189 nan 8.310 nan 0.000 0.488 221 Q N 0.759 120.522 119.800 -0.061 0.000 2.224 221 Q HA -0.042 4.295 4.340 -0.005 0.000 0.203 221 Q C 2.255 178.223 176.000 -0.053 0.000 0.970 221 Q CA 1.710 57.462 55.803 -0.084 0.000 0.865 221 Q CB -0.587 28.083 28.738 -0.114 0.000 0.922 221 Q HN 0.882 nan 8.270 nan 0.000 0.445 222 K N 1.085 121.466 120.400 -0.031 0.000 2.057 222 K HA -0.205 4.112 4.320 -0.005 0.000 0.206 222 K C 1.581 178.176 176.600 -0.009 0.000 1.050 222 K CA 1.569 57.844 56.287 -0.020 0.000 0.935 222 K CB -0.883 31.612 32.500 -0.007 0.000 0.715 222 K HN 0.574 nan 8.250 nan 0.000 0.439 223 E N -0.161 120.045 120.200 0.010 0.000 2.077 223 E HA -0.155 4.192 4.350 -0.005 0.000 0.193 223 E C 2.114 178.725 176.600 0.020 0.000 0.989 223 E CA 1.207 57.624 56.400 0.028 0.000 0.800 223 E CB -0.096 29.640 29.700 0.061 0.000 0.746 223 E HN 0.337 nan 8.360 nan 0.000 0.452 224 L N 1.076 122.299 121.223 0.001 0.000 2.012 224 L HA -0.146 4.191 4.340 -0.005 0.000 0.210 224 L C 2.308 179.157 176.870 -0.035 0.000 1.073 224 L CA 2.365 57.205 54.840 -0.000 0.000 0.748 224 L CB -0.819 41.216 42.059 -0.040 0.000 0.891 224 L HN 0.184 nan 8.230 nan 0.000 0.431 225 A N -0.656 122.130 122.820 -0.058 0.000 1.902 225 A HA -0.059 4.258 4.320 -0.005 0.000 0.217 225 A C 2.353 179.886 177.584 -0.084 0.000 1.181 225 A CA 1.495 53.479 52.037 -0.090 0.000 0.623 225 A CB -1.597 17.355 19.000 -0.080 0.000 0.818 225 A HN 0.543 nan 8.150 nan 0.000 0.443 226 G N -0.275 108.499 108.800 -0.043 0.000 2.440 226 G HA2 -0.248 3.709 3.960 -0.005 0.000 0.218 226 G HA3 -0.248 3.709 3.960 -0.005 0.000 0.218 226 G C 1.694 176.585 174.900 -0.015 0.000 1.154 226 G CA 1.163 46.248 45.100 -0.024 0.000 0.767 226 G HN 0.581 nan 8.290 nan 0.000 0.552 227 K N -0.135 120.268 120.400 0.005 0.000 2.025 227 K HA 0.092 4.409 4.320 -0.005 0.000 0.207 227 K C 2.468 179.021 176.600 -0.079 0.000 1.049 227 K CA 0.864 57.194 56.287 0.071 0.000 0.933 227 K CB -0.252 32.362 32.500 0.190 0.000 0.714 227 K HN 0.299 nan 8.250 nan 0.000 0.438 228 I N 0.910 121.270 120.570 -0.350 0.000 2.264 228 I HA -0.306 3.861 4.170 -0.005 0.000 0.248 228 I C 2.484 178.392 176.117 -0.348 0.000 1.111 228 I CA 1.291 62.154 61.300 -0.729 0.000 1.382 228 I CB -0.221 37.460 38.000 -0.532 0.000 1.060 228 I HN 0.151 nan 8.210 nan 0.000 0.418 229 R N 0.252 120.634 120.500 -0.196 0.000 2.096 229 R HA -0.202 4.135 4.340 -0.005 0.000 0.235 229 R C 2.197 178.475 176.300 -0.036 0.000 1.127 229 R CA 1.281 57.311 56.100 -0.116 0.000 0.968 229 R CB -0.126 30.122 30.300 -0.088 0.000 0.861 229 R HN 0.191 nan 8.270 nan 0.000 0.440 230 E N -0.634 119.569 120.200 0.006 0.000 2.208 230 E HA -0.046 4.301 4.350 -0.005 0.000 0.193 230 E C 0.912 177.587 176.600 0.125 0.000 0.988 230 E CA 1.055 57.492 56.400 0.060 0.000 0.828 230 E CB 0.070 29.815 29.700 0.075 0.000 0.763 230 E HN 0.423 nan 8.360 nan 0.000 0.478 231 G N 0.607 109.541 108.800 0.224 0.000 2.153 231 G HA2 -0.347 3.610 3.960 -0.005 0.000 0.252 231 G HA3 -0.347 3.610 3.960 -0.005 0.000 0.252 231 G C -0.055 175.080 174.900 0.392 0.000 0.994 231 G CA 0.743 46.093 45.100 0.417 0.000 0.698 231 G HN 0.285 nan 8.290 nan 0.000 0.521 232 K N -0.504 120.079 120.400 0.306 0.000 2.123 232 K HA 0.778 5.095 4.320 -0.005 0.000 0.259 232 K C -0.156 176.450 176.600 0.010 0.000 0.960 232 K CA -0.620 55.638 56.287 -0.049 0.000 0.872 232 K CB 1.205 33.687 32.500 -0.030 0.000 1.079 232 K HN 0.431 nan 8.250 nan 0.000 0.440 233 F N -2.070 117.815 119.950 -0.110 0.000 2.713 233 F HA 0.485 5.009 4.527 -0.005 0.000 0.311 233 F C -0.517 175.222 175.800 -0.102 0.000 1.141 233 F CA -1.581 56.266 58.000 -0.255 0.000 0.939 233 F CB 0.694 39.292 39.000 -0.669 0.000 1.325 233 F HN 0.141 nan 8.300 nan 0.000 0.453 234 R N 1.125 121.734 120.500 0.182 0.000 2.694 234 R HA 0.290 4.627 4.340 -0.005 0.000 0.268 234 R C 0.229 176.667 176.300 0.230 0.000 1.061 234 R CA -0.796 55.386 56.100 0.137 0.000 1.133 234 R CB 0.643 31.006 30.300 0.104 0.000 1.020 234 R HN 0.707 nan 8.270 nan 0.000 0.475 235 R N 2.965 123.492 120.500 0.044 0.000 2.679 235 R HA 0.028 4.365 4.340 -0.005 0.000 0.268 235 R C 0.578 176.764 176.300 -0.189 0.000 1.044 235 R CA -0.188 55.892 56.100 -0.032 0.000 1.105 235 R CB 0.341 30.541 30.300 -0.165 0.000 0.989 235 R HN 0.625 nan 8.270 nan 0.000 0.447 236 I N 1.149 121.540 120.570 -0.297 0.000 3.112 236 I HA 0.192 4.359 4.170 -0.005 0.000 0.284 236 I C -2.086 173.786 176.117 -0.408 0.000 1.227 236 I CA -1.942 59.064 61.300 -0.489 0.000 1.369 236 I CB -0.038 37.610 38.000 -0.588 0.000 1.376 236 I HN 0.450 nan 8.210 nan 0.000 0.608 237 P HA -0.046 nan 4.420 nan 0.000 0.264 237 P C -0.319 176.795 177.300 -0.311 0.000 1.179 237 P CA 0.583 63.448 63.100 -0.391 0.000 0.763 237 P CB 0.125 31.456 31.700 -0.615 0.000 0.806 238 Y N 1.745 121.985 120.300 -0.099 0.000 2.483 238 Y HA -0.230 4.317 4.550 -0.004 0.000 0.291 238 Y C 2.377 178.198 175.900 -0.133 0.000 1.143 238 Y CA 0.810 58.862 58.100 -0.079 0.000 1.289 238 Y CB -0.488 37.941 38.460 -0.052 0.000 0.983 238 Y HN 0.395 nan 8.280 nan 0.000 0.556 239 R N -0.574 119.834 120.500 -0.153 0.000 2.189 239 R HA -0.115 4.222 4.340 -0.005 0.000 0.223 239 R C -0.394 175.670 176.300 -0.395 0.000 1.092 239 R CA 0.708 56.631 56.100 -0.295 0.000 0.989 239 R CB -0.845 29.197 30.300 -0.429 0.000 0.876 239 R HN 0.223 nan 8.270 nan 0.000 0.457 240 Y N 2.397 122.632 120.300 -0.109 0.000 2.299 240 Y HA 0.125 4.672 4.550 -0.004 0.000 0.326 240 Y C 0.941 176.801 175.900 -0.065 0.000 1.164 240 Y CA -0.788 57.246 58.100 -0.110 0.000 1.234 240 Y CB 1.102 39.449 38.460 -0.187 0.000 1.219 240 Y HN 0.066 nan 8.280 nan 0.000 0.497 241 S N 0.569 116.334 115.700 0.109 0.000 2.579 241 S HA -0.012 4.455 4.470 -0.005 0.000 0.275 241 S C 0.582 175.210 174.600 0.047 0.000 1.345 241 S CA -0.691 57.545 58.200 0.061 0.000 1.031 241 S CB 0.824 64.053 63.200 0.048 0.000 0.892 241 S HN 0.696 nan 8.310 nan 0.000 0.529 242 D N 1.528 121.953 120.400 0.043 0.000 2.158 242 D HA -0.105 4.533 4.640 -0.005 0.000 0.197 242 D C 1.727 178.036 176.300 0.015 0.000 0.995 242 D CA 1.637 55.657 54.000 0.033 0.000 0.846 242 D CB -0.272 40.549 40.800 0.035 0.000 0.941 242 D HN 0.755 nan 8.370 nan 0.000 0.456 243 E N 0.008 120.216 120.200 0.013 0.000 2.072 243 E HA -0.097 4.250 4.350 -0.005 0.000 0.191 243 E C 1.902 178.491 176.600 -0.020 0.000 0.985 243 E CA 0.189 56.590 56.400 0.001 0.000 0.801 243 E CB -0.252 29.453 29.700 0.007 0.000 0.750 243 E HN 0.152 nan 8.360 nan 0.000 0.452 244 L N 1.184 122.391 121.223 -0.026 0.000 2.027 244 L HA -0.135 4.202 4.340 -0.005 0.000 0.206 244 L C 1.872 178.689 176.870 -0.089 0.000 1.074 244 L CA 1.908 56.706 54.840 -0.071 0.000 0.745 244 L CB -0.802 41.212 42.059 -0.075 0.000 0.898 244 L HN 0.091 nan 8.230 nan 0.000 0.433 245 N N -0.329 118.333 118.700 -0.063 0.000 2.104 245 N HA -0.291 4.446 4.740 -0.005 0.000 0.190 245 N C 1.943 177.437 175.510 -0.026 0.000 1.024 245 N CA 1.830 54.843 53.050 -0.061 0.000 0.853 245 N CB -0.222 38.244 38.487 -0.034 0.000 1.008 245 N HN 0.580 nan 8.380 nan 0.000 0.424 246 E N -0.123 120.069 120.200 -0.014 0.000 2.051 246 E HA -0.192 4.155 4.350 -0.005 0.000 0.192 246 E C 2.067 178.660 176.600 -0.012 0.000 0.991 246 E CA 1.116 57.515 56.400 -0.001 0.000 0.799 246 E CB -0.236 29.465 29.700 0.000 0.000 0.748 246 E HN 0.555 nan 8.360 nan 0.000 0.449 247 I N 0.495 121.044 120.570 -0.035 0.000 2.353 247 I HA -0.207 3.960 4.170 -0.005 0.000 0.248 247 I C 2.152 178.226 176.117 -0.071 0.000 1.119 247 I CA 0.730 62.003 61.300 -0.045 0.000 1.417 247 I CB 0.028 37.995 38.000 -0.055 0.000 1.078 247 I HN 0.212 nan 8.210 nan 0.000 0.421 248 I N 0.455 120.963 120.570 -0.103 0.000 2.208 248 I HA -0.321 3.846 4.170 -0.005 0.000 0.245 248 I C 2.374 178.419 176.117 -0.120 0.000 1.097 248 I CA 1.768 62.980 61.300 -0.147 0.000 1.363 248 I CB -0.687 37.199 38.000 -0.190 0.000 1.051 248 I HN 0.226 nan 8.210 nan 0.000 0.413 249 T N 0.338 114.883 114.554 -0.016 0.000 2.746 249 T HA -0.172 4.175 4.350 -0.005 0.000 0.267 249 T C 2.014 176.760 174.700 0.077 0.000 1.039 249 T CA 1.248 63.417 62.100 0.116 0.000 1.142 249 T CB -0.244 68.739 68.868 0.191 0.000 0.866 249 T HN 0.302 nan 8.240 nan 0.000 0.444 250 R N 0.493 121.011 120.500 0.030 0.000 2.096 250 R HA 0.047 4.384 4.340 -0.005 0.000 0.235 250 R C 2.518 178.835 176.300 0.030 0.000 1.127 250 R CA 1.313 57.435 56.100 0.038 0.000 0.968 250 R CB -0.340 29.974 30.300 0.024 0.000 0.861 250 R HN 0.421 nan 8.270 nan 0.000 0.440 251 M N 0.287 119.867 119.600 -0.034 0.000 2.279 251 M HA -0.125 4.352 4.480 -0.005 0.000 0.264 251 M C 1.266 177.505 176.300 -0.102 0.000 1.062 251 M CA 1.302 56.567 55.300 -0.060 0.000 1.099 251 M CB 0.062 32.581 32.600 -0.135 0.000 1.394 251 M HN 0.121 nan 8.290 nan 0.000 0.426 252 L N -0.144 120.966 121.223 -0.188 0.000 2.728 252 L HA 0.141 4.478 4.340 -0.005 0.000 0.235 252 L C 0.623 177.596 176.870 0.172 0.000 1.197 252 L CA -0.474 54.149 54.840 -0.363 0.000 0.992 252 L CB -0.732 40.921 42.059 -0.676 0.000 1.263 252 L HN 0.224 nan 8.230 nan 0.000 0.484 253 N N 1.148 119.987 118.700 0.233 0.000 2.492 253 N HA 0.021 4.759 4.740 -0.005 0.000 0.262 253 N C 1.120 176.833 175.510 0.338 0.000 1.202 253 N CA 0.096 53.304 53.050 0.265 0.000 0.926 253 N CB 1.335 39.932 38.487 0.184 0.000 1.078 253 N HN 0.244 nan 8.380 nan 0.000 0.454 254 L N 1.959 123.334 121.223 0.253 0.000 2.131 254 L HA -0.111 4.226 4.340 -0.005 0.000 0.210 254 L C 0.747 177.578 176.870 -0.064 0.000 1.092 254 L CA 1.087 55.997 54.840 0.117 0.000 0.759 254 L CB -0.212 41.886 42.059 0.066 0.000 0.903 254 L HN 0.336 nan 8.230 nan 0.000 0.435 255 K N 1.196 121.504 120.400 -0.153 0.000 2.276 255 K HA 0.041 4.359 4.320 -0.005 0.000 0.285 255 K C 0.478 176.803 176.600 -0.457 0.000 1.062 255 K CA -0.143 55.834 56.287 -0.516 0.000 0.918 255 K CB 1.222 33.066 32.500 -1.092 0.000 1.055 255 K HN 0.067 nan 8.250 nan 0.000 0.477 256 D N 2.048 122.243 120.400 -0.341 0.000 2.182 256 D HA -0.259 4.378 4.640 -0.005 0.000 0.201 256 D C 1.442 177.677 176.300 -0.109 0.000 0.986 256 D CA 1.633 55.549 54.000 -0.140 0.000 0.847 256 D CB -0.615 40.147 40.800 -0.063 0.000 0.942 256 D HN 0.707 nan 8.370 nan 0.000 0.467 257 Y N -1.199 119.050 120.300 -0.085 0.000 2.571 257 Y HA 0.113 4.659 4.550 -0.007 0.000 0.294 257 Y C 1.658 177.554 175.900 -0.007 0.000 1.141 257 Y CA 0.646 58.698 58.100 -0.080 0.000 1.308 257 Y CB -0.697 37.684 38.460 -0.131 0.000 1.002 257 Y HN 0.014 nan 8.280 nan 0.000 0.551 258 H N 0.898 119.910 119.070 -0.096 0.000 2.551 258 H HA 0.253 4.806 4.556 -0.004 0.000 0.266 258 H C 0.355 175.699 175.328 0.026 0.000 0.964 258 H CA -0.141 55.911 56.048 0.007 0.000 1.180 258 H CB 0.061 29.796 29.762 -0.046 0.000 1.408 258 H HN 0.326 nan 8.280 nan 0.000 0.563 259 R N 2.223 122.800 120.500 0.127 0.000 2.543 259 R HA 0.124 4.461 4.340 -0.005 0.000 0.277 259 R C -2.221 174.135 176.300 0.093 0.000 1.074 259 R CA -1.537 54.626 56.100 0.105 0.000 1.076 259 R CB -0.005 30.357 30.300 0.104 0.000 0.993 259 R HN 0.111 nan 8.270 nan 0.000 0.459 260 P HA -0.014 nan 4.420 nan 0.000 0.271 260 P C -0.438 176.898 177.300 0.061 0.000 1.218 260 P CA -0.256 62.880 63.100 0.060 0.000 0.780 260 P CB 1.079 32.800 31.700 0.036 0.000 0.901 261 S N 1.303 117.040 115.700 0.062 0.000 2.608 261 S HA 0.081 4.548 4.470 -0.005 0.000 0.261 261 S C 1.556 176.193 174.600 0.062 0.000 1.314 261 S CA -0.635 57.605 58.200 0.066 0.000 0.992 261 S CB -0.155 63.082 63.200 0.062 0.000 0.935 261 S HN 0.231 nan 8.310 nan 0.000 0.564 262 V N 1.643 121.605 119.914 0.079 0.000 2.282 262 V HA -0.208 3.909 4.120 -0.005 0.000 0.249 262 V C 2.684 178.806 176.094 0.047 0.000 1.057 262 V CA 2.561 64.898 62.300 0.062 0.000 1.032 262 V CB -1.358 30.513 31.823 0.081 0.000 0.645 262 V HN 0.889 nan 8.190 nan 0.000 0.447 263 E N 0.011 120.244 120.200 0.055 0.000 2.085 263 E HA -0.235 4.112 4.350 -0.005 0.000 0.194 263 E C 2.170 178.795 176.600 0.042 0.000 0.994 263 E CA 1.625 58.054 56.400 0.049 0.000 0.801 263 E CB -0.288 29.441 29.700 0.049 0.000 0.743 263 E HN 0.690 nan 8.360 nan 0.000 0.453 264 E N -0.048 120.176 120.200 0.041 0.000 2.150 264 E HA -0.115 4.232 4.350 -0.005 0.000 0.193 264 E C 2.049 178.664 176.600 0.024 0.000 0.985 264 E CA 0.664 57.085 56.400 0.035 0.000 0.814 264 E CB -0.093 29.632 29.700 0.040 0.000 0.752 264 E HN 0.278 nan 8.360 nan 0.000 0.466 265 I N 0.844 121.425 120.570 0.018 0.000 2.202 265 I HA -0.268 3.899 4.170 -0.005 0.000 0.242 265 I C 2.175 178.290 176.117 -0.002 0.000 1.091 265 I CA 1.043 62.341 61.300 -0.003 0.000 1.368 265 I CB -0.125 37.865 38.000 -0.017 0.000 1.058 265 I HN 0.115 nan 8.210 nan 0.000 0.410 266 L N 0.062 121.294 121.223 0.014 0.000 2.275 266 L HA -0.128 4.209 4.340 -0.005 0.000 0.215 266 L C 2.272 179.171 176.870 0.048 0.000 1.119 266 L CA 0.729 55.587 54.840 0.032 0.000 0.790 266 L CB -0.498 41.595 42.059 0.057 0.000 0.919 266 L HN 0.222 nan 8.230 nan 0.000 0.443 267 E N 0.056 120.280 120.200 0.039 0.000 2.418 267 E HA -0.068 4.279 4.350 -0.005 0.000 0.197 267 E C 0.645 177.265 176.600 0.034 0.000 1.026 267 E CA 0.036 56.460 56.400 0.040 0.000 0.862 267 E CB -0.277 29.444 29.700 0.035 0.000 0.799 267 E HN 0.354 nan 8.360 nan 0.000 0.518 268 N N 1.642 120.356 118.700 0.024 0.000 2.454 268 N HA -0.044 4.693 4.740 -0.005 0.000 0.260 268 N C -1.889 173.638 175.510 0.029 0.000 1.218 268 N CA -1.071 51.988 53.050 0.016 0.000 0.904 268 N CB 1.314 39.797 38.487 -0.006 0.000 1.065 268 N HN -0.192 nan 8.380 nan 0.000 0.462 269 P HA -0.097 nan 4.420 nan 0.000 0.218 269 P C 1.448 178.785 177.300 0.061 0.000 1.146 269 P CA 0.924 64.052 63.100 0.046 0.000 0.813 269 P CB 0.268 31.991 31.700 0.038 0.000 0.778 270 L N -1.508 119.738 121.223 0.039 0.000 2.127 270 L HA -0.112 4.225 4.340 -0.005 0.000 0.211 270 L C 1.246 178.161 176.870 0.075 0.000 1.089 270 L CA 0.772 55.635 54.840 0.038 0.000 0.757 270 L CB -0.607 41.432 42.059 -0.034 0.000 0.899 270 L HN -0.041 nan 8.230 nan 0.000 0.434 271 I N 0.977 121.584 120.570 0.062 0.000 2.396 271 I HA 0.128 4.295 4.170 -0.005 0.000 0.289 271 I C -0.206 176.054 176.117 0.239 0.000 1.056 271 I CA 0.114 61.489 61.300 0.124 0.000 1.365 271 I CB 0.578 38.592 38.000 0.024 0.000 1.407 271 I HN 0.050 nan 8.210 nan 0.000 0.509 272 L N 4.905 126.341 121.223 0.355 0.000 2.256 272 L HA 0.394 4.731 4.340 -0.005 0.000 0.261 272 L C 1.392 178.366 176.870 0.172 0.000 1.022 272 L CA -0.765 54.182 54.840 0.179 0.000 0.828 272 L CB 1.295 43.422 42.059 0.112 0.000 1.374 272 L HN 0.473 nan 8.230 nan 0.000 0.436 273 E N 0.918 121.187 120.200 0.116 0.000 2.058 273 E HA -0.257 4.090 4.350 -0.005 0.000 0.194 273 E C 1.790 178.511 176.600 0.201 0.000 0.997 273 E CA 2.032 58.474 56.400 0.071 0.000 0.801 273 E CB -0.097 29.622 29.700 0.032 0.000 0.746 273 E HN 0.772 nan 8.360 nan 0.000 0.450 274 H N -1.504 117.606 119.070 0.068 0.000 2.518 274 H HA -0.084 4.470 4.556 -0.004 0.000 0.289 274 H C 1.107 176.510 175.328 0.125 0.000 1.051 274 H CA 1.412 57.508 56.048 0.079 0.000 1.280 274 H CB -0.772 28.913 29.762 -0.128 0.000 1.380 274 H HN 0.390 nan 8.280 nan 0.000 0.566 275 H N -0.420 118.499 119.070 -0.252 0.000 2.547 275 H HA 0.081 4.634 4.556 -0.005 0.000 0.272 275 H C 0.322 175.594 175.328 -0.093 0.000 0.989 275 H CA 0.111 56.033 56.048 -0.210 0.000 1.214 275 H CB 0.148 29.725 29.762 -0.309 0.000 1.389 275 H HN 0.430 nan 8.280 nan 0.000 0.577 276 H N -0.679 118.401 119.070 0.017 0.000 2.490 276 H HA 0.112 4.665 4.556 -0.006 0.000 0.354 276 H C 0.350 175.559 175.328 -0.198 0.000 1.365 276 H CA -0.567 55.434 56.048 -0.079 0.000 1.413 276 H CB 0.351 30.011 29.762 -0.170 0.000 1.631 276 H HN 0.400 nan 8.280 nan 0.000 0.607 277 H N -1.156 117.846 119.070 -0.114 0.000 2.790 277 H HA 0.268 4.821 4.556 -0.004 0.000 0.358 277 H C -0.941 174.077 175.328 -0.517 0.000 1.103 277 H CA -0.237 55.694 56.048 -0.196 0.000 1.426 277 H CB 0.267 29.922 29.762 -0.179 0.000 1.424 277 H HN 0.576 nan 8.280 nan 0.000 0.599 278 H N 1.805 120.778 119.070 -0.162 0.000 2.840 278 H HA 0.240 4.794 4.556 -0.004 0.000 0.340 278 H C -0.214 175.085 175.328 -0.048 0.000 1.004 278 H CA -0.819 55.117 56.048 -0.188 0.000 1.288 278 H CB 0.601 30.319 29.762 -0.072 0.000 1.607 278 H HN 0.667 nan 8.280 nan 0.000 0.522 279 H N 0.000 119.182 119.070 0.187 0.000 2.539 279 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 279 H CA 0.000 56.145 56.048 0.162 0.000 1.023 279 H CB 0.000 29.841 29.762 0.132 0.000 1.292 279 H HN 0.000 nan 8.280 nan 0.000 0.496