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 3lkf_1_A DATA FIRST_RESID 1 DATA SEQUENCE EGKITPVSVK KVDDKVTLYK TTATADSDKF KISQILTFNF IKDKSYDKDT DATA SEQUENCE LVLKATGNIN SGFVKPNPND YDFSKLYWGA KYNVSISSQS NDSVNVVDYA DATA SEQUENCE PKNQNEEFQV QNTLGYTFGG DISISNGLXX XXXXXTAFSE TINYKQESYR DATA SEQUENCE TTLSRNTNYK NVGWGVEAHK IMNNGWGPYG RDSFHPTYGN ELFLAGRQSS DATA SEQUENCE AYAGQNFIAQ HQMPLLSRSN FNPEFLSVLS HRQDGAKKSK ITVTYQREMD DATA SEQUENCE LYQIRWNGFY WAGANYKNFK TRTFKSTYEI DWENHKVKLL DTKETENNK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.646 176.600 0.076 0.000 1.382 1 E CA 0.000 56.448 56.400 0.079 0.000 0.976 1 E CB 0.000 29.715 29.700 0.025 0.000 0.812 2 G N 0.807 109.649 108.800 0.070 0.000 2.435 2 G HA2 0.716 4.676 3.960 0.000 0.000 0.228 2 G HA3 0.716 4.676 3.960 0.000 0.000 0.228 2 G C -0.874 174.068 174.900 0.070 0.000 1.198 2 G CA 0.248 45.391 45.100 0.073 0.000 0.948 2 G HN 1.290 nan 8.290 nan 0.000 0.487 3 K N -1.299 119.152 120.400 0.084 0.000 2.522 3 K HA 0.821 5.141 4.320 0.000 0.000 0.275 3 K C -1.604 175.054 176.600 0.097 0.000 1.006 3 K CA -1.002 55.331 56.287 0.076 0.000 0.890 3 K CB 2.320 34.852 32.500 0.052 0.000 1.475 3 K HN 0.460 nan 8.250 nan 0.000 0.441 4 I N 1.969 122.588 120.570 0.083 0.000 2.478 4 I HA 0.203 4.373 4.170 0.000 0.000 0.287 4 I C -0.090 176.062 176.117 0.058 0.000 1.042 4 I CA -0.859 60.490 61.300 0.082 0.000 1.067 4 I CB 2.317 40.369 38.000 0.087 0.000 1.233 4 I HN 0.874 nan 8.210 nan 0.000 0.431 5 T N 3.210 117.799 114.554 0.059 0.000 2.813 5 T HA 0.416 4.766 4.350 0.000 0.000 0.297 5 T C -2.395 172.334 174.700 0.048 0.000 1.036 5 T CA -1.280 60.851 62.100 0.050 0.000 1.044 5 T CB 0.638 69.538 68.868 0.053 0.000 0.993 5 T HN 0.191 nan 8.240 nan 0.000 0.535 6 P HA 0.316 nan 4.420 nan 0.000 0.273 6 P C -0.683 176.652 177.300 0.057 0.000 1.250 6 P CA -0.741 62.383 63.100 0.040 0.000 0.793 6 P CB 0.310 32.030 31.700 0.033 0.000 1.011 7 V N 0.825 120.777 119.914 0.064 0.000 2.530 7 V HA 0.263 4.383 4.120 0.000 0.000 0.282 7 V C 0.580 176.733 176.094 0.099 0.000 1.048 7 V CA 0.026 62.386 62.300 0.100 0.000 0.997 7 V CB 0.568 32.458 31.823 0.112 0.000 0.987 7 V HN 0.675 nan 8.190 nan 0.000 0.477 8 S N 4.248 120.009 115.700 0.101 0.000 2.509 8 S HA 0.823 5.293 4.470 0.000 0.000 0.297 8 S C -0.590 174.034 174.600 0.040 0.000 1.118 8 S CA -0.685 57.552 58.200 0.063 0.000 1.074 8 S CB 1.803 65.031 63.200 0.047 0.000 1.038 8 S HN 1.130 nan 8.310 nan 0.000 0.498 9 V N -0.337 119.564 119.914 -0.021 0.000 2.680 9 V HA 0.927 5.047 4.120 0.000 0.000 0.309 9 V C -0.860 175.134 176.094 -0.165 0.000 1.052 9 V CA -0.901 61.297 62.300 -0.171 0.000 0.908 9 V CB 1.414 33.147 31.823 -0.149 0.000 1.001 9 V HN 1.074 nan 8.190 nan 0.000 0.431 10 K N 3.322 123.573 120.400 -0.250 0.000 2.640 10 K HA 0.442 4.762 4.320 0.000 0.000 0.245 10 K C -0.810 175.686 176.600 -0.173 0.000 0.962 10 K CA -0.433 55.766 56.287 -0.147 0.000 0.896 10 K CB 1.619 34.070 32.500 -0.081 0.000 1.147 10 K HN 0.898 nan 8.250 nan 0.000 0.445 11 K N 4.402 124.733 120.400 -0.115 0.000 2.312 11 K HA 0.168 4.488 4.320 0.000 0.000 0.287 11 K C 0.123 176.719 176.600 -0.006 0.000 1.062 11 K CA -0.419 55.824 56.287 -0.073 0.000 0.934 11 K CB 0.849 33.325 32.500 -0.040 0.000 1.027 11 K HN 0.470 nan 8.250 nan 0.000 0.478 12 V N 3.363 123.298 119.914 0.035 0.000 2.365 12 V HA -0.057 4.063 4.120 0.000 0.000 0.232 12 V C 0.743 176.929 176.094 0.154 0.000 1.065 12 V CA 1.164 63.532 62.300 0.113 0.000 1.054 12 V CB -0.169 31.749 31.823 0.158 0.000 0.685 12 V HN 0.800 nan 8.190 nan 0.000 0.480 13 D N -0.761 119.768 120.400 0.214 0.000 2.607 13 D HA 0.414 5.054 4.640 0.000 0.000 0.253 13 D C 0.946 177.305 176.300 0.099 0.000 1.171 13 D CA 0.509 54.595 54.000 0.143 0.000 1.084 13 D CB 0.571 41.462 40.800 0.151 0.000 1.203 13 D HN 0.180 nan 8.370 nan 0.000 0.629 14 D N -1.372 119.068 120.400 0.068 0.000 2.354 14 D HA 0.152 4.793 4.640 0.000 0.000 0.209 14 D C 1.408 177.761 176.300 0.088 0.000 1.015 14 D CA 1.261 55.297 54.000 0.060 0.000 0.867 14 D CB -0.349 40.472 40.800 0.035 0.000 0.933 14 D HN 0.257 nan 8.370 nan 0.000 0.520 15 K N -0.211 120.265 120.400 0.126 0.000 2.141 15 K HA 0.523 4.844 4.320 0.000 0.000 0.202 15 K C 1.157 177.884 176.600 0.211 0.000 1.045 15 K CA 0.837 57.229 56.287 0.174 0.000 0.971 15 K CB -0.152 32.475 32.500 0.211 0.000 0.795 15 K HN 0.379 nan 8.250 nan 0.000 0.459 16 V N 2.173 122.240 119.914 0.255 0.000 2.435 16 V HA 0.499 4.620 4.120 0.000 0.000 0.290 16 V C -0.589 175.548 176.094 0.071 0.000 1.030 16 V CA -0.662 61.745 62.300 0.179 0.000 0.881 16 V CB 1.645 33.577 31.823 0.180 0.000 0.983 16 V HN 0.434 nan 8.190 nan 0.000 0.445 17 T N 6.019 120.570 114.554 -0.005 0.000 2.881 17 T HA 0.632 4.982 4.350 0.000 0.000 0.290 17 T C -0.600 173.911 174.700 -0.315 0.000 1.000 17 T CA -0.407 61.580 62.100 -0.188 0.000 0.978 17 T CB 1.196 69.923 68.868 -0.235 0.000 0.997 17 T HN 0.362 nan 8.240 nan 0.000 0.443 18 L N 3.331 124.311 121.223 -0.404 0.000 2.309 18 L HA 0.623 4.963 4.340 0.000 0.000 0.282 18 L C -1.127 175.440 176.870 -0.506 0.000 1.036 18 L CA -1.014 53.639 54.840 -0.312 0.000 0.806 18 L CB 0.838 42.820 42.059 -0.127 0.000 1.220 18 L HN 0.635 nan 8.230 nan 0.000 0.429 19 Y N 1.865 122.121 120.300 -0.073 0.000 2.425 19 Y HA 0.537 5.087 4.550 0.000 0.000 0.344 19 Y C -0.163 175.807 175.900 0.117 0.000 0.969 19 Y CA -0.759 57.320 58.100 -0.036 0.000 1.052 19 Y CB 2.159 40.491 38.460 -0.214 0.000 1.215 19 Y HN 0.422 nan 8.280 nan 0.000 0.451 20 K N 1.447 121.991 120.400 0.239 0.000 2.427 20 K HA 0.715 5.035 4.320 0.000 0.000 0.252 20 K C -1.533 175.187 176.600 0.200 0.000 0.931 20 K CA -0.495 55.916 56.287 0.208 0.000 0.793 20 K CB 2.223 34.800 32.500 0.128 0.000 1.211 20 K HN 0.716 nan 8.250 nan 0.000 0.426 21 T N 1.415 116.098 114.554 0.216 0.000 2.993 21 T HA 0.392 4.742 4.350 0.000 0.000 0.312 21 T C -1.537 173.272 174.700 0.183 0.000 1.115 21 T CA -0.349 61.854 62.100 0.171 0.000 1.027 21 T CB 1.558 70.517 68.868 0.151 0.000 1.116 21 T HN 0.519 nan 8.240 nan 0.000 0.464 22 T N 3.424 118.054 114.554 0.127 0.000 2.792 22 T HA 0.762 5.112 4.350 0.000 0.000 0.280 22 T C -0.390 174.372 174.700 0.103 0.000 0.990 22 T CA -0.547 61.622 62.100 0.116 0.000 0.960 22 T CB 1.308 70.217 68.868 0.069 0.000 0.939 22 T HN 0.884 nan 8.240 nan 0.000 0.439 23 A N 2.670 125.555 122.820 0.109 0.000 2.337 23 A HA 0.796 5.117 4.320 0.000 0.000 0.329 23 A C -0.005 177.642 177.584 0.104 0.000 1.146 23 A CA -0.667 51.430 52.037 0.101 0.000 0.800 23 A CB 1.062 20.063 19.000 0.003 0.000 1.220 23 A HN 0.673 nan 8.150 nan 0.000 0.472 24 T N 1.387 116.027 114.554 0.142 0.000 2.840 24 T HA 0.656 5.006 4.350 0.000 0.000 0.287 24 T C -0.538 174.268 174.700 0.175 0.000 0.991 24 T CA 0.067 62.242 62.100 0.125 0.000 0.964 24 T CB 1.285 70.201 68.868 0.080 0.000 0.954 24 T HN 1.262 nan 8.240 nan 0.000 0.438 25 A N 3.707 126.651 122.820 0.207 0.000 2.359 25 A HA 0.762 5.083 4.320 0.000 0.000 0.303 25 A C -1.078 176.675 177.584 0.282 0.000 1.066 25 A CA -0.797 51.412 52.037 0.287 0.000 0.730 25 A CB 0.991 20.201 19.000 0.350 0.000 1.211 25 A HN 0.699 nan 8.150 nan 0.000 0.439 26 D N 0.940 121.399 120.400 0.098 0.000 2.433 26 D HA 0.502 5.142 4.640 0.000 0.000 0.236 26 D C -0.840 175.096 176.300 -0.607 0.000 1.026 26 D CA -0.223 53.638 54.000 -0.231 0.000 0.884 26 D CB 2.135 42.862 40.800 -0.121 0.000 1.384 26 D HN 0.346 nan 8.370 nan 0.000 0.477 27 S N 0.777 115.960 115.700 -0.861 0.000 2.622 27 S HA 0.157 4.627 4.470 0.000 0.000 0.283 27 S C 0.307 174.687 174.600 -0.366 0.000 1.197 27 S CA -0.642 57.096 58.200 -0.770 0.000 1.146 27 S CB 0.399 63.014 63.200 -0.975 0.000 1.007 27 S HN 0.171 nan 8.310 nan 0.000 0.478 28 D N 3.585 123.836 120.400 -0.248 0.000 2.117 28 D HA -0.107 4.533 4.640 0.000 0.000 0.198 28 D C 1.755 177.992 176.300 -0.104 0.000 0.982 28 D CA 0.927 54.845 54.000 -0.136 0.000 0.828 28 D CB 0.092 40.833 40.800 -0.099 0.000 0.967 28 D HN 0.630 nan 8.370 nan 0.000 0.464 29 K N 0.021 120.320 120.400 -0.169 0.000 2.009 29 K HA -0.146 4.174 4.320 0.000 0.000 0.210 29 K C 1.542 178.193 176.600 0.084 0.000 1.049 29 K CA 1.108 57.324 56.287 -0.119 0.000 0.929 29 K CB -0.082 32.236 32.500 -0.302 0.000 0.714 29 K HN 0.025 nan 8.250 nan 0.000 0.440 30 F N 0.909 120.825 119.950 -0.057 0.000 2.797 30 F HA 0.204 4.731 4.527 0.000 0.000 0.302 30 F C 0.221 176.014 175.800 -0.013 0.000 1.130 30 F CA 0.121 58.108 58.000 -0.022 0.000 1.387 30 F CB -0.248 38.750 39.000 -0.002 0.000 1.107 30 F HN 0.026 nan 8.300 nan 0.000 0.577 31 K N 0.719 121.188 120.400 0.116 0.000 3.150 31 K HA -0.204 4.116 4.320 0.000 0.000 0.267 31 K C -0.560 176.091 176.600 0.085 0.000 1.028 31 K CA 0.310 56.639 56.287 0.070 0.000 0.753 31 K CB -1.814 30.740 32.500 0.089 0.000 1.288 31 K HN 0.246 nan 8.250 nan 0.000 0.473 32 I N 0.181 120.769 120.570 0.031 0.000 2.509 32 I HA 0.236 4.406 4.170 0.000 0.000 0.293 32 I C -0.028 176.058 176.117 -0.050 0.000 1.020 32 I CA -0.721 60.623 61.300 0.073 0.000 1.088 32 I CB 2.083 40.183 38.000 0.168 0.000 1.267 32 I HN 0.098 nan 8.210 nan 0.000 0.430 33 S N 5.997 121.738 115.700 0.069 0.000 2.594 33 S HA 0.463 4.933 4.470 0.000 0.000 0.296 33 S C -1.082 173.578 174.600 0.100 0.000 1.124 33 S CA -0.642 57.577 58.200 0.033 0.000 1.011 33 S CB 1.241 64.455 63.200 0.024 0.000 1.016 33 S HN 0.601 nan 8.310 nan 0.000 0.485 34 Q N 3.916 123.729 119.800 0.023 0.000 2.307 34 Q HA 0.539 4.880 4.340 0.000 0.000 0.262 34 Q C -0.876 175.136 176.000 0.020 0.000 0.961 34 Q CA -0.398 55.340 55.803 -0.108 0.000 0.882 34 Q CB 1.863 30.424 28.738 -0.295 0.000 1.264 34 Q HN 0.682 nan 8.270 nan 0.000 0.446 35 I N 4.347 124.947 120.570 0.051 0.000 2.382 35 I HA 0.330 4.500 4.170 0.000 0.000 0.285 35 I C -0.866 175.248 176.117 -0.005 0.000 1.007 35 I CA -0.546 60.772 61.300 0.031 0.000 1.142 35 I CB 1.067 39.083 38.000 0.026 0.000 1.289 35 I HN 0.383 nan 8.210 nan 0.000 0.453 36 L N 6.238 127.430 121.223 -0.051 0.000 2.316 36 L HA 0.458 4.798 4.340 0.000 0.000 0.280 36 L C -0.331 176.421 176.870 -0.196 0.000 1.006 36 L CA -0.392 54.328 54.840 -0.200 0.000 0.836 36 L CB 1.663 43.540 42.059 -0.304 0.000 1.221 36 L HN 0.488 nan 8.230 nan 0.000 0.418 37 T N 2.966 117.384 114.554 -0.227 0.000 2.753 37 T HA 0.464 4.814 4.350 0.000 0.000 0.297 37 T C -0.359 174.208 174.700 -0.221 0.000 0.981 37 T CA -0.210 61.827 62.100 -0.105 0.000 0.956 37 T CB 0.091 68.938 68.868 -0.035 0.000 0.936 37 T HN 0.077 nan 8.240 nan 0.000 0.463 38 F N 3.342 123.198 119.950 -0.156 0.000 2.404 38 F HA 0.328 4.855 4.527 0.000 0.000 0.358 38 F C 1.063 176.676 175.800 -0.311 0.000 1.120 38 F CA -0.930 56.876 58.000 -0.324 0.000 1.144 38 F CB 0.628 39.384 39.000 -0.407 0.000 1.133 38 F HN 0.387 nan 8.300 nan 0.000 0.495 39 N N 5.077 123.629 118.700 -0.246 0.000 2.546 39 N HA 0.217 4.957 4.740 0.000 0.000 0.238 39 N C -1.139 174.138 175.510 -0.389 0.000 0.984 39 N CA -0.305 52.597 53.050 -0.247 0.000 0.935 39 N CB 0.869 39.149 38.487 -0.345 0.000 1.122 39 N HN 0.308 nan 8.380 nan 0.000 0.510 40 F N 1.804 121.705 119.950 -0.081 0.000 2.410 40 F HA 0.414 4.942 4.527 0.000 0.000 0.348 40 F C 0.992 176.747 175.800 -0.075 0.000 1.106 40 F CA -0.499 57.482 58.000 -0.032 0.000 1.163 40 F CB 0.941 40.009 39.000 0.114 0.000 1.129 40 F HN 0.179 nan 8.300 nan 0.000 0.516 41 I N 4.985 125.568 120.570 0.021 0.000 2.359 41 I HA 0.249 4.419 4.170 0.000 0.000 0.284 41 I C -0.540 175.603 176.117 0.044 0.000 1.018 41 I CA -0.872 60.342 61.300 -0.144 0.000 1.173 41 I CB 0.756 38.412 38.000 -0.574 0.000 1.326 41 I HN 0.308 nan 8.210 nan 0.000 0.462 42 K N 4.654 125.139 120.400 0.141 0.000 2.264 42 K HA 0.311 4.631 4.320 0.000 0.000 0.277 42 K C -0.803 175.896 176.600 0.164 0.000 1.067 42 K CA -0.407 56.000 56.287 0.200 0.000 0.900 42 K CB 1.307 33.974 32.500 0.280 0.000 1.124 42 K HN 0.393 nan 8.250 nan 0.000 0.469 43 D N 2.669 123.193 120.400 0.207 0.000 2.462 43 D HA 0.179 4.819 4.640 0.000 0.000 0.245 43 D C 0.420 176.874 176.300 0.256 0.000 1.122 43 D CA -0.363 53.797 54.000 0.266 0.000 0.864 43 D CB 0.924 41.965 40.800 0.403 0.000 1.098 43 D HN 0.207 nan 8.370 nan 0.000 0.541 44 K N 0.604 121.127 120.400 0.206 0.000 2.280 44 K HA -0.094 4.226 4.320 0.000 0.000 0.202 44 K C 1.519 178.224 176.600 0.175 0.000 1.047 44 K CA 1.039 57.424 56.287 0.163 0.000 0.942 44 K CB 0.121 32.698 32.500 0.128 0.000 0.739 44 K HN 0.320 nan 8.250 nan 0.000 0.457 45 S N -0.335 115.495 115.700 0.217 0.000 2.671 45 S HA 0.007 4.477 4.470 0.000 0.000 0.220 45 S C -0.274 174.502 174.600 0.293 0.000 0.951 45 S CA -0.443 57.881 58.200 0.208 0.000 0.932 45 S CB -0.079 63.233 63.200 0.187 0.000 0.777 45 S HN 0.202 nan 8.310 nan 0.000 0.508 46 Y N 2.356 122.738 120.300 0.137 0.000 2.457 46 Y HA 0.376 4.926 4.550 0.000 0.000 0.343 46 Y C -0.527 175.438 175.900 0.110 0.000 0.994 46 Y CA -2.185 55.995 58.100 0.133 0.000 1.031 46 Y CB 1.604 40.181 38.460 0.194 0.000 1.246 46 Y HN 0.218 nan 8.280 nan 0.000 0.449 47 D N 2.849 123.173 120.400 -0.126 0.000 2.344 47 D HA 0.084 4.724 4.640 0.000 0.000 0.242 47 D C -0.534 175.545 176.300 -0.368 0.000 1.159 47 D CA 0.359 54.240 54.000 -0.197 0.000 0.859 47 D CB 0.072 40.814 40.800 -0.097 0.000 0.925 47 D HN 0.378 nan 8.370 nan 0.000 0.510 48 K N 0.049 120.084 120.400 -0.608 0.000 2.502 48 K HA 0.272 4.593 4.320 0.000 0.000 0.257 48 K C -1.411 175.127 176.600 -0.103 0.000 0.938 48 K CA -0.835 55.208 56.287 -0.406 0.000 0.819 48 K CB 2.001 34.175 32.500 -0.543 0.000 1.333 48 K HN -0.142 nan 8.250 nan 0.000 0.434 49 D N 1.439 121.847 120.400 0.012 0.000 2.210 49 D HA 0.265 4.905 4.640 0.000 0.000 0.249 49 D C -0.628 175.886 176.300 0.356 0.000 1.078 49 D CA 0.059 54.178 54.000 0.198 0.000 0.875 49 D CB 1.787 42.707 40.800 0.200 0.000 1.175 49 D HN 0.282 nan 8.370 nan 0.000 0.440 50 T N 1.647 116.428 114.554 0.379 0.000 2.856 50 T HA 0.515 4.865 4.350 0.000 0.000 0.283 50 T C -0.582 174.256 174.700 0.230 0.000 1.008 50 T CA -0.644 61.657 62.100 0.334 0.000 0.997 50 T CB 1.319 70.313 68.868 0.211 0.000 0.992 50 T HN 0.138 nan 8.240 nan 0.000 0.454 51 L N 3.803 125.128 121.223 0.170 0.000 2.376 51 L HA 0.695 5.036 4.340 0.000 0.000 0.275 51 L C -1.316 175.474 176.870 -0.133 0.000 0.987 51 L CA -0.601 54.139 54.840 -0.167 0.000 0.828 51 L CB 1.542 43.336 42.059 -0.442 0.000 1.249 51 L HN 0.443 nan 8.230 nan 0.000 0.409 52 V N 6.262 126.031 119.914 -0.241 0.000 2.311 52 V HA 0.373 4.493 4.120 0.000 0.000 0.275 52 V C -0.264 175.738 176.094 -0.154 0.000 1.022 52 V CA -0.469 61.761 62.300 -0.116 0.000 0.830 52 V CB 1.179 32.957 31.823 -0.076 0.000 1.012 52 V HN 0.678 nan 8.190 nan 0.000 0.452 53 L N 5.851 126.989 121.223 -0.143 0.000 2.264 53 L HA 0.520 4.860 4.340 0.000 0.000 0.289 53 L C -0.079 176.706 176.870 -0.142 0.000 1.044 53 L CA 0.076 54.743 54.840 -0.289 0.000 0.807 53 L CB 0.966 42.790 42.059 -0.392 0.000 1.192 53 L HN 0.581 nan 8.230 nan 0.000 0.425 54 K N 4.635 124.938 120.400 -0.161 0.000 2.265 54 K HA 0.757 5.077 4.320 0.000 0.000 0.267 54 K C -1.094 175.447 176.600 -0.098 0.000 0.994 54 K CA -0.512 55.731 56.287 -0.073 0.000 0.860 54 K CB 1.163 33.640 32.500 -0.037 0.000 1.099 54 K HN 0.792 nan 8.250 nan 0.000 0.448 55 A N 3.513 126.318 122.820 -0.025 0.000 2.258 55 A HA 0.449 4.769 4.320 0.000 0.000 0.316 55 A C -0.154 177.458 177.584 0.047 0.000 1.279 55 A CA -0.483 51.593 52.037 0.065 0.000 0.876 55 A CB 0.603 19.730 19.000 0.212 0.000 1.170 55 A HN 0.856 nan 8.150 nan 0.000 0.520 56 T N -0.426 114.160 114.554 0.053 0.000 2.724 56 T HA 0.966 5.317 4.350 0.000 0.000 0.274 56 T C 0.491 175.241 174.700 0.083 0.000 0.984 56 T CA -0.010 62.071 62.100 -0.031 0.000 1.024 56 T CB 1.398 70.218 68.868 -0.080 0.000 1.320 56 T HN 2.382 nan 8.240 nan 0.000 0.555 57 G N 0.746 109.539 108.800 -0.012 0.000 2.250 57 G HA2 0.244 4.204 3.960 0.000 0.000 0.196 57 G HA3 0.244 4.204 3.960 0.000 0.000 0.196 57 G C -1.312 173.571 174.900 -0.027 0.000 1.308 57 G CA -0.184 44.950 45.100 0.055 0.000 1.207 57 G HN 1.165 nan 8.290 nan 0.000 0.505 58 N N -0.828 117.909 118.700 0.062 0.000 2.308 58 N HA 0.689 5.430 4.740 0.000 0.000 0.283 58 N C -1.379 174.193 175.510 0.104 0.000 1.105 58 N CA -0.710 52.336 53.050 -0.007 0.000 0.840 58 N CB 1.767 40.249 38.487 -0.008 0.000 1.633 58 N HN 0.691 nan 8.380 nan 0.000 0.476 59 I N 2.053 122.658 120.570 0.059 0.000 2.476 59 I HA 0.279 4.449 4.170 0.000 0.000 0.281 59 I C -0.060 176.193 176.117 0.226 0.000 1.040 59 I CA -0.821 60.605 61.300 0.211 0.000 1.094 59 I CB 1.439 39.631 38.000 0.320 0.000 1.219 59 I HN 0.569 nan 8.210 nan 0.000 0.450 60 N N 3.087 121.917 118.700 0.217 0.000 2.416 60 N HA -0.030 4.711 4.740 0.000 0.000 0.246 60 N C 1.221 176.925 175.510 0.323 0.000 1.260 60 N CA 0.477 53.654 53.050 0.211 0.000 0.897 60 N CB 1.188 39.770 38.487 0.158 0.000 1.110 60 N HN 0.719 nan 8.380 nan 0.000 0.439 61 S N 1.680 117.566 115.700 0.310 0.000 2.461 61 S HA 0.060 4.531 4.470 0.000 0.000 0.228 61 S C 1.414 176.144 174.600 0.216 0.000 1.005 61 S CA 0.787 59.189 58.200 0.338 0.000 0.942 61 S CB -0.319 63.087 63.200 0.344 0.000 0.776 61 S HN 0.980 nan 8.310 nan 0.000 0.514 62 G N 0.699 109.614 108.800 0.191 0.000 2.148 62 G HA2 -0.302 3.658 3.960 0.000 0.000 0.254 62 G HA3 -0.302 3.658 3.960 0.000 0.000 0.254 62 G C -0.093 174.902 174.900 0.159 0.000 0.981 62 G CA 0.092 45.262 45.100 0.117 0.000 0.670 62 G HN 0.692 nan 8.290 nan 0.000 0.528 63 F N 0.988 120.999 119.950 0.102 0.000 2.607 63 F HA 0.436 4.963 4.527 0.000 0.000 0.374 63 F C 0.397 176.251 175.800 0.090 0.000 1.104 63 F CA 0.270 58.342 58.000 0.119 0.000 1.296 63 F CB 0.835 39.890 39.000 0.092 0.000 1.085 63 F HN 0.077 nan 8.300 nan 0.000 0.584 64 V N 6.966 126.440 119.914 -0.733 0.000 2.482 64 V HA 0.219 4.339 4.120 0.000 0.000 0.295 64 V C -0.444 175.130 176.094 -0.867 0.000 1.026 64 V CA -1.201 60.795 62.300 -0.506 0.000 0.856 64 V CB 1.489 33.232 31.823 -0.133 0.000 1.001 64 V HN 0.775 nan 8.190 nan 0.000 0.424 65 K N 6.372 126.407 120.400 -0.608 0.000 2.276 65 K HA 0.460 4.780 4.320 0.000 0.000 0.259 65 K C -2.366 174.080 176.600 -0.257 0.000 1.001 65 K CA -0.961 55.103 56.287 -0.372 0.000 0.927 65 K CB 0.427 32.941 32.500 0.024 0.000 0.969 65 K HN 0.424 nan 8.250 nan 0.000 0.490 66 P HA 0.005 nan 4.420 nan 0.000 0.276 66 P C -1.103 176.182 177.300 -0.025 0.000 1.244 66 P CA -0.517 62.490 63.100 -0.155 0.000 0.801 66 P CB 0.560 32.149 31.700 -0.185 0.000 1.006 67 N N 2.436 121.148 118.700 0.020 0.000 2.411 67 N HA 0.068 4.808 4.740 0.000 0.000 0.259 67 N C -1.345 174.213 175.510 0.080 0.000 1.103 67 N CA -2.321 50.758 53.050 0.049 0.000 0.954 67 N CB 0.238 38.765 38.487 0.067 0.000 1.085 67 N HN 0.222 nan 8.380 nan 0.000 0.485 68 P HA -0.087 nan 4.420 nan 0.000 0.228 68 P C 0.015 177.336 177.300 0.036 0.000 1.151 68 P CA 0.894 64.017 63.100 0.038 0.000 0.770 68 P CB 0.468 32.159 31.700 -0.015 0.000 0.786 69 N N -0.158 118.594 118.700 0.086 0.000 2.412 69 N HA -0.006 4.735 4.740 0.000 0.000 0.184 69 N C 0.064 175.808 175.510 0.391 0.000 1.101 69 N CA 0.448 53.602 53.050 0.174 0.000 0.881 69 N CB -0.375 38.181 38.487 0.114 0.000 0.969 69 N HN 0.160 nan 8.380 nan 0.000 0.459 70 D N 0.368 120.954 120.400 0.310 0.000 2.434 70 D HA -0.067 4.573 4.640 0.000 0.000 0.252 70 D C 0.803 177.331 176.300 0.380 0.000 1.185 70 D CA 0.089 54.265 54.000 0.293 0.000 0.886 70 D CB 0.787 41.697 40.800 0.183 0.000 1.148 70 D HN 0.145 nan 8.370 nan 0.000 0.483 71 Y N 2.152 122.535 120.300 0.139 0.000 2.222 71 Y HA -0.040 4.510 4.550 0.000 0.000 0.290 71 Y C 1.467 177.393 175.900 0.043 0.000 1.123 71 Y CA 1.087 59.138 58.100 -0.081 0.000 1.120 71 Y CB 0.512 38.805 38.460 -0.279 0.000 1.060 71 Y HN 0.236 nan 8.280 nan 0.000 0.508 72 D N -1.137 119.307 120.400 0.073 0.000 2.389 72 D HA 0.080 4.720 4.640 0.000 0.000 0.206 72 D C -0.979 175.493 176.300 0.287 0.000 1.055 72 D CA 0.509 54.538 54.000 0.050 0.000 0.856 72 D CB 0.487 41.343 40.800 0.094 0.000 0.957 72 D HN 0.121 nan 8.370 nan 0.000 0.509 73 F N 0.268 120.308 119.950 0.150 0.000 2.581 73 F HA 0.524 5.052 4.527 0.000 0.000 0.311 73 F C -1.082 174.818 175.800 0.167 0.000 1.113 73 F CA -0.691 57.404 58.000 0.159 0.000 0.935 73 F CB 1.900 40.962 39.000 0.103 0.000 1.232 73 F HN -0.336 nan 8.300 nan 0.000 0.445 74 S N 4.071 119.274 115.700 -0.828 0.000 2.588 74 S HA 0.776 5.246 4.470 0.000 0.000 0.269 74 S C -1.853 172.458 174.600 -0.482 0.000 1.157 74 S CA -0.757 57.159 58.200 -0.474 0.000 0.824 74 S CB 1.645 64.865 63.200 0.033 0.000 1.126 74 S HN 0.933 nan 8.310 nan 0.000 0.464 75 K N 2.053 122.324 120.400 -0.214 0.000 2.555 75 K HA 0.801 5.121 4.320 0.000 0.000 0.279 75 K C -1.611 174.805 176.600 -0.307 0.000 0.986 75 K CA -1.038 55.123 56.287 -0.210 0.000 0.880 75 K CB 1.390 33.702 32.500 -0.313 0.000 1.474 75 K HN 0.677 nan 8.250 nan 0.000 0.433 76 L N -1.156 119.847 121.223 -0.367 0.000 2.479 76 L HA 0.618 4.958 4.340 0.000 0.000 0.255 76 L C -1.835 174.872 176.870 -0.273 0.000 1.026 76 L CA -1.002 53.601 54.840 -0.394 0.000 0.842 76 L CB 1.781 43.475 42.059 -0.608 0.000 1.444 76 L HN 0.799 nan 8.230 nan 0.000 0.409 77 Y N 1.168 121.379 120.300 -0.149 0.000 2.429 77 Y HA 0.710 5.261 4.550 0.000 0.000 0.342 77 Y C -0.472 175.524 175.900 0.160 0.000 1.004 77 Y CA -0.187 57.938 58.100 0.043 0.000 1.075 77 Y CB 1.835 40.276 38.460 -0.032 0.000 1.214 77 Y HN 0.674 nan 8.280 nan 0.000 0.455 78 W N 0.562 122.007 121.300 0.242 0.000 3.107 78 W HA 0.696 5.357 4.660 0.000 0.000 0.331 78 W C -0.749 175.919 176.519 0.249 0.000 1.204 78 W CA -2.267 55.265 57.345 0.312 0.000 1.184 78 W CB 1.440 31.095 29.460 0.325 0.000 1.421 78 W HN 0.805 nan 8.180 nan 0.000 0.544 79 G N 1.189 110.174 108.800 0.309 0.000 2.508 79 G HA2 0.409 4.370 3.960 0.000 0.000 0.301 79 G HA3 0.409 4.370 3.960 0.000 0.000 0.301 79 G C 0.467 175.316 174.900 -0.085 0.000 0.965 79 G CA 0.235 45.327 45.100 -0.013 0.000 1.339 79 G HN 0.806 nan 8.290 nan 0.000 0.455 80 A N 2.817 125.325 122.820 -0.520 0.000 2.030 80 A HA 0.387 4.707 4.320 0.000 0.000 0.215 80 A C 1.186 178.638 177.584 -0.219 0.000 1.164 80 A CA 0.890 52.554 52.037 -0.622 0.000 0.697 80 A CB 0.244 18.615 19.000 -1.048 0.000 0.827 80 A HN 0.532 nan 8.150 nan 0.000 0.457 81 K N -1.084 119.138 120.400 -0.297 0.000 2.543 81 K HA 0.507 4.827 4.320 0.000 0.000 0.255 81 K C -2.219 174.187 176.600 -0.324 0.000 0.934 81 K CA -0.582 55.602 56.287 -0.171 0.000 0.810 81 K CB 1.154 33.596 32.500 -0.096 0.000 1.315 81 K HN 0.146 nan 8.250 nan 0.000 0.433 82 Y N 1.854 122.157 120.300 0.005 0.000 2.335 82 Y HA 0.427 4.977 4.550 0.000 0.000 0.338 82 Y C -0.084 175.820 175.900 0.007 0.000 0.977 82 Y CA -0.843 57.256 58.100 -0.002 0.000 1.114 82 Y CB 1.769 40.182 38.460 -0.078 0.000 1.182 82 Y HN 0.418 nan 8.280 nan 0.000 0.463 83 N N 2.381 121.185 118.700 0.173 0.000 2.354 83 N HA 0.507 5.248 4.740 0.000 0.000 0.287 83 N C -1.555 174.023 175.510 0.114 0.000 1.016 83 N CA -0.500 52.616 53.050 0.109 0.000 0.871 83 N CB 2.683 41.214 38.487 0.072 0.000 1.299 83 N HN 0.281 nan 8.380 nan 0.000 0.482 84 V N 1.435 121.379 119.914 0.051 0.000 2.444 84 V HA 0.484 4.604 4.120 0.000 0.000 0.294 84 V C -0.312 175.869 176.094 0.144 0.000 1.022 84 V CA -0.417 61.924 62.300 0.069 0.000 0.850 84 V CB 1.620 33.339 31.823 -0.173 0.000 0.992 84 V HN 0.617 nan 8.190 nan 0.000 0.426 85 S N 5.688 121.493 115.700 0.175 0.000 2.526 85 S HA 0.744 5.214 4.470 0.000 0.000 0.293 85 S C -0.922 173.752 174.600 0.123 0.000 1.092 85 S CA -0.573 57.677 58.200 0.084 0.000 0.980 85 S CB 1.799 65.020 63.200 0.035 0.000 1.048 85 S HN 0.470 nan 8.310 nan 0.000 0.483 86 I N 2.050 122.654 120.570 0.057 0.000 2.498 86 I HA 0.570 4.740 4.170 0.000 0.000 0.290 86 I C -0.253 175.878 176.117 0.023 0.000 1.032 86 I CA -0.401 60.947 61.300 0.080 0.000 1.073 86 I CB 1.555 39.624 38.000 0.115 0.000 1.251 86 I HN 0.572 nan 8.210 nan 0.000 0.426 87 S N 3.462 119.189 115.700 0.045 0.000 2.614 87 S HA 0.370 4.840 4.470 0.000 0.000 0.288 87 S C -0.635 173.990 174.600 0.043 0.000 1.137 87 S CA -0.291 57.923 58.200 0.023 0.000 0.992 87 S CB 1.529 64.737 63.200 0.014 0.000 1.026 87 S HN 0.597 nan 8.310 nan 0.000 0.486 88 S N 3.549 119.262 115.700 0.022 0.000 2.400 88 S HA 0.229 4.699 4.470 0.000 0.000 0.295 88 S C 0.837 175.439 174.600 0.004 0.000 1.113 88 S CA -0.424 57.797 58.200 0.035 0.000 1.064 88 S CB 0.277 63.483 63.200 0.008 0.000 0.990 88 S HN 0.770 nan 8.310 nan 0.000 0.502 89 Q N 2.371 122.189 119.800 0.029 0.000 2.360 89 Q HA 0.147 4.487 4.340 0.000 0.000 0.202 89 Q C 0.288 176.293 176.000 0.008 0.000 0.915 89 Q CA -0.003 55.808 55.803 0.014 0.000 0.943 89 Q CB 0.306 29.058 28.738 0.022 0.000 1.064 89 Q HN 0.791 nan 8.270 nan 0.000 0.511 90 S N -0.466 115.240 115.700 0.010 0.000 2.615 90 S HA 0.338 4.808 4.470 0.000 0.000 0.268 90 S C -0.879 173.714 174.600 -0.011 0.000 1.146 90 S CA -0.937 57.264 58.200 0.002 0.000 0.818 90 S CB 1.291 64.502 63.200 0.018 0.000 1.111 90 S HN 0.143 nan 8.310 nan 0.000 0.465 91 N N 0.605 119.288 118.700 -0.029 0.000 2.372 91 N HA -0.131 4.609 4.740 0.000 0.000 0.282 91 N C -0.202 175.235 175.510 -0.121 0.000 1.425 91 N CA 0.891 53.899 53.050 -0.070 0.000 0.663 91 N CB -0.757 37.689 38.487 -0.069 0.000 0.903 91 N HN 0.872 nan 8.380 nan 0.000 0.495 92 D N 0.709 121.048 120.400 -0.101 0.000 2.384 92 D HA 0.078 4.718 4.640 0.000 0.000 0.222 92 D C 1.136 177.352 176.300 -0.141 0.000 0.976 92 D CA 1.439 55.380 54.000 -0.097 0.000 0.915 92 D CB 0.241 41.017 40.800 -0.039 0.000 0.896 92 D HN 0.511 nan 8.370 nan 0.000 0.523 93 S N -1.044 114.515 115.700 -0.235 0.000 2.527 93 S HA 0.074 4.544 4.470 0.000 0.000 0.222 93 S C 0.515 174.840 174.600 -0.459 0.000 0.985 93 S CA -0.151 57.845 58.200 -0.340 0.000 0.921 93 S CB 0.788 63.701 63.200 -0.478 0.000 0.772 93 S HN 0.011 nan 8.310 nan 0.000 0.529 94 V N 2.814 122.493 119.914 -0.391 0.000 2.435 94 V HA 0.418 4.538 4.120 0.000 0.000 0.290 94 V C -0.271 175.728 176.094 -0.158 0.000 1.030 94 V CA -0.757 61.369 62.300 -0.290 0.000 0.881 94 V CB 1.452 33.173 31.823 -0.168 0.000 0.983 94 V HN 0.292 nan 8.190 nan 0.000 0.445 95 N N 2.000 120.654 118.700 -0.077 0.000 2.284 95 N HA 0.578 5.318 4.740 0.000 0.000 0.289 95 N C -1.428 174.115 175.510 0.055 0.000 1.179 95 N CA -0.813 52.199 53.050 -0.064 0.000 0.774 95 N CB 2.722 41.209 38.487 0.001 0.000 1.548 95 N HN 0.373 nan 8.380 nan 0.000 0.473 96 V N 2.509 122.459 119.914 0.060 0.000 2.389 96 V HA 0.050 4.170 4.120 0.000 0.000 0.264 96 V C 1.236 177.440 176.094 0.183 0.000 1.049 96 V CA -0.123 62.263 62.300 0.143 0.000 0.932 96 V CB 0.794 32.693 31.823 0.126 0.000 1.011 96 V HN 0.656 nan 8.190 nan 0.000 0.475 97 V N 0.692 120.716 119.914 0.183 0.000 2.949 97 V HA 0.379 4.499 4.120 0.000 0.000 0.245 97 V C 0.449 176.589 176.094 0.076 0.000 1.086 97 V CA 0.731 63.119 62.300 0.147 0.000 1.097 97 V CB 0.172 32.082 31.823 0.145 0.000 0.762 97 V HN 0.738 nan 8.190 nan 0.000 0.470 98 D N -0.944 119.504 120.400 0.080 0.000 2.596 98 D HA 0.583 5.223 4.640 0.000 0.000 0.262 98 D C -1.744 174.577 176.300 0.035 0.000 1.210 98 D CA 0.059 53.986 54.000 -0.121 0.000 0.873 98 D CB 2.707 43.491 40.800 -0.027 0.000 1.408 98 D HN 0.376 nan 8.370 nan 0.000 0.441 99 Y N -2.302 118.119 120.300 0.203 0.000 2.702 99 Y HA 0.660 5.210 4.550 0.000 0.000 0.336 99 Y C -1.873 174.238 175.900 0.352 0.000 1.203 99 Y CA -1.351 56.939 58.100 0.317 0.000 1.072 99 Y CB 0.964 39.648 38.460 0.373 0.000 1.327 99 Y HN 0.474 nan 8.280 nan 0.000 0.456 100 A N 1.912 125.129 122.820 0.661 0.000 2.459 100 A HA 0.832 5.152 4.320 0.000 0.000 0.296 100 A C -3.242 174.638 177.584 0.493 0.000 1.039 100 A CA -1.985 50.342 52.037 0.484 0.000 0.698 100 A CB 1.819 20.969 19.000 0.251 0.000 1.261 100 A HN 0.468 nan 8.150 nan 0.000 0.405 101 P HA 0.202 nan 4.420 nan 0.000 0.272 101 P C -0.221 177.497 177.300 0.697 0.000 1.230 101 P CA -0.102 63.293 63.100 0.492 0.000 0.788 101 P CB 0.877 32.813 31.700 0.393 0.000 0.949 102 K N 0.025 120.698 120.400 0.455 0.000 2.374 102 K HA 0.255 4.575 4.320 0.000 0.000 0.202 102 K C 0.330 177.124 176.600 0.323 0.000 1.040 102 K CA -0.223 56.327 56.287 0.440 0.000 1.085 102 K CB 0.658 33.257 32.500 0.164 0.000 0.873 102 K HN 0.302 nan 8.250 nan 0.000 0.539 103 N N 1.064 119.928 118.700 0.272 0.000 2.416 103 N HA 0.023 4.764 4.740 0.000 0.000 0.276 103 N C -1.540 174.084 175.510 0.190 0.000 1.261 103 N CA -0.525 52.639 53.050 0.190 0.000 0.790 103 N CB 2.225 40.789 38.487 0.130 0.000 1.554 103 N HN 0.129 nan 8.380 nan 0.000 0.481 104 Q N 1.555 121.439 119.800 0.140 0.000 2.333 104 Q HA -0.022 4.318 4.340 0.000 0.000 0.299 104 Q C -1.168 174.898 176.000 0.110 0.000 1.067 104 Q CA 0.626 56.501 55.803 0.121 0.000 0.943 104 Q CB 0.381 29.161 28.738 0.071 0.000 1.233 104 Q HN 0.453 nan 8.270 nan 0.000 0.401 105 N N 1.841 120.611 118.700 0.115 0.000 2.503 105 N HA 0.045 4.785 4.740 0.000 0.000 0.287 105 N C -1.353 174.214 175.510 0.095 0.000 1.096 105 N CA -0.214 52.895 53.050 0.098 0.000 0.936 105 N CB 1.429 39.986 38.487 0.117 0.000 1.570 105 N HN 0.811 nan 8.380 nan 0.000 0.504 106 E N 1.072 121.314 120.200 0.070 0.000 2.624 106 E HA 0.196 4.546 4.350 0.000 0.000 0.210 106 E C -0.603 176.092 176.600 0.159 0.000 0.997 106 E CA -0.410 56.056 56.400 0.111 0.000 0.999 106 E CB 0.437 30.172 29.700 0.058 0.000 1.040 106 E HN 0.319 nan 8.360 nan 0.000 0.469 107 E N 0.531 120.789 120.200 0.096 0.000 2.398 107 E HA 0.008 4.358 4.350 0.000 0.000 0.263 107 E C 0.474 177.212 176.600 0.229 0.000 1.046 107 E CA -0.272 56.159 56.400 0.052 0.000 0.908 107 E CB 0.314 30.013 29.700 -0.002 0.000 0.963 107 E HN 0.141 nan 8.360 nan 0.000 0.431 108 F N 0.276 120.256 119.950 0.051 0.000 2.269 108 F HA -0.140 4.387 4.527 0.000 0.000 0.301 108 F C 1.356 177.171 175.800 0.026 0.000 1.082 108 F CA 0.962 58.998 58.000 0.060 0.000 1.360 108 F CB -0.266 38.765 39.000 0.052 0.000 1.041 108 F HN 0.345 nan 8.300 nan 0.000 0.512 109 Q N -0.141 119.757 119.800 0.164 0.000 2.290 109 Q HA 0.474 4.814 4.340 0.000 0.000 0.269 109 Q C -1.370 174.563 176.000 -0.111 0.000 1.016 109 Q CA -0.278 55.533 55.803 0.014 0.000 0.754 109 Q CB 1.983 30.734 28.738 0.021 0.000 1.247 109 Q HN -0.104 nan 8.270 nan 0.000 0.451 110 V N 4.984 124.703 119.914 -0.325 0.000 2.406 110 V HA 0.415 4.536 4.120 0.000 0.000 0.272 110 V C -0.389 175.473 176.094 -0.386 0.000 1.043 110 V CA -0.247 61.794 62.300 -0.432 0.000 0.915 110 V CB 1.275 32.593 31.823 -0.840 0.000 0.988 110 V HN 0.764 nan 8.190 nan 0.000 0.466 111 Q N 4.666 124.339 119.800 -0.213 0.000 2.274 111 Q HA 0.535 4.875 4.340 0.000 0.000 0.268 111 Q C -1.118 174.825 176.000 -0.096 0.000 1.015 111 Q CA -0.424 55.288 55.803 -0.151 0.000 0.775 111 Q CB 2.692 31.367 28.738 -0.105 0.000 1.256 111 Q HN 0.821 nan 8.270 nan 0.000 0.442 112 N N 0.218 118.871 118.700 -0.078 0.000 2.416 112 N HA 0.556 5.297 4.740 0.000 0.000 0.276 112 N C -1.505 173.987 175.510 -0.030 0.000 1.261 112 N CA -0.545 52.485 53.050 -0.032 0.000 0.790 112 N CB 2.455 40.946 38.487 0.007 0.000 1.554 112 N HN 0.278 nan 8.380 nan 0.000 0.481 113 T N 1.259 115.804 114.554 -0.015 0.000 2.861 113 T HA 0.424 4.774 4.350 0.000 0.000 0.287 113 T C -1.032 173.671 174.700 0.004 0.000 1.003 113 T CA -0.436 61.649 62.100 -0.023 0.000 0.977 113 T CB 1.311 70.157 68.868 -0.036 0.000 0.996 113 T HN 0.252 nan 8.240 nan 0.000 0.448 114 L N 2.775 124.005 121.223 0.011 0.000 2.325 114 L HA 0.814 5.154 4.340 0.000 0.000 0.281 114 L C 0.066 176.966 176.870 0.051 0.000 1.004 114 L CA -0.220 54.656 54.840 0.060 0.000 0.823 114 L CB 0.877 43.009 42.059 0.121 0.000 1.236 114 L HN 0.805 nan 8.230 nan 0.000 0.415 115 G N 2.777 111.616 108.800 0.065 0.000 2.448 115 G HA2 0.409 4.369 3.960 0.000 0.000 0.324 115 G HA3 0.409 4.369 3.960 0.000 0.000 0.324 115 G C -2.306 172.687 174.900 0.155 0.000 1.203 115 G CA -0.392 44.752 45.100 0.074 0.000 0.954 115 G HN 0.522 nan 8.290 nan 0.000 0.480 116 Y N 1.119 121.466 120.300 0.080 0.000 2.341 116 Y HA 0.617 5.167 4.550 0.000 0.000 0.338 116 Y C -0.018 175.848 175.900 -0.057 0.000 0.965 116 Y CA -0.571 57.558 58.100 0.048 0.000 1.108 116 Y CB 1.985 40.515 38.460 0.117 0.000 1.180 116 Y HN 0.490 nan 8.280 nan 0.000 0.458 117 T N 6.988 121.259 114.554 -0.471 0.000 2.867 117 T HA 0.342 4.692 4.350 0.000 0.000 0.282 117 T C -0.692 173.757 174.700 -0.418 0.000 1.000 117 T CA -0.420 61.492 62.100 -0.314 0.000 1.042 117 T CB 0.265 69.021 68.868 -0.186 0.000 0.973 117 T HN 0.424 nan 8.240 nan 0.000 0.465 118 F N 2.228 122.138 119.950 -0.068 0.000 2.604 118 F HA 0.296 4.823 4.527 0.000 0.000 0.393 118 F C 1.726 177.455 175.800 -0.119 0.000 1.043 118 F CA 1.390 59.395 58.000 0.009 0.000 1.227 118 F CB -0.219 38.809 39.000 0.047 0.000 1.016 118 F HN 0.898 nan 8.300 nan 0.000 0.556 119 G N 1.059 109.881 108.800 0.036 0.000 2.231 119 G HA2 0.092 4.052 3.960 0.000 0.000 0.206 119 G HA3 0.092 4.052 3.960 0.000 0.000 0.206 119 G C 0.919 175.485 174.900 -0.558 0.000 0.996 119 G CA -0.046 44.987 45.100 -0.111 0.000 0.645 119 G HN 1.786 nan 8.290 nan 0.000 0.498 120 G N -0.511 107.776 108.800 -0.855 0.000 2.184 120 G HA2 -0.081 3.879 3.960 0.000 0.000 0.206 120 G HA3 -0.081 3.879 3.960 0.000 0.000 0.206 120 G C -0.059 174.314 174.900 -0.878 0.000 0.995 120 G CA 0.822 45.137 45.100 -1.309 0.000 0.651 120 G HN 1.304 nan 8.290 nan 0.000 0.511 121 D N 1.391 121.388 120.400 -0.672 0.000 2.383 121 D HA 0.413 5.053 4.640 0.000 0.000 0.252 121 D C 0.669 176.788 176.300 -0.301 0.000 1.166 121 D CA -0.084 53.695 54.000 -0.368 0.000 0.879 121 D CB 0.214 40.866 40.800 -0.247 0.000 1.164 121 D HN 0.171 nan 8.370 nan 0.000 0.462 122 I N 2.974 123.472 120.570 -0.120 0.000 2.354 122 I HA 0.230 4.401 4.170 0.000 0.000 0.292 122 I C 0.029 176.142 176.117 -0.007 0.000 0.989 122 I CA -0.497 60.800 61.300 -0.005 0.000 1.188 122 I CB 1.172 39.219 38.000 0.078 0.000 1.342 122 I HN 0.246 nan 8.210 nan 0.000 0.457 123 S N 6.749 122.455 115.700 0.009 0.000 2.526 123 S HA 0.719 5.189 4.470 0.000 0.000 0.293 123 S C -0.428 174.187 174.600 0.024 0.000 1.092 123 S CA -0.477 57.726 58.200 0.005 0.000 0.980 123 S CB 2.331 65.526 63.200 -0.008 0.000 1.048 123 S HN 0.370 nan 8.310 nan 0.000 0.483 124 I N 2.663 123.245 120.570 0.021 0.000 2.466 124 I HA 0.452 4.622 4.170 0.000 0.000 0.289 124 I C -0.114 176.017 176.117 0.023 0.000 1.026 124 I CA -0.115 61.205 61.300 0.033 0.000 1.078 124 I CB 2.052 40.082 38.000 0.049 0.000 1.249 124 I HN 0.681 nan 8.210 nan 0.000 0.429 125 S N 3.447 119.158 115.700 0.017 0.000 2.634 125 S HA 0.569 5.039 4.470 0.000 0.000 0.296 125 S C -0.736 173.867 174.600 0.005 0.000 1.104 125 S CA -0.970 57.235 58.200 0.008 0.000 0.920 125 S CB 1.794 64.994 63.200 -0.001 0.000 1.111 125 S HN 0.527 nan 8.310 nan 0.000 0.493 126 N N 0.107 118.808 118.700 0.001 0.000 2.530 126 N HA 0.560 5.300 4.740 0.000 0.000 0.273 126 N C 0.452 175.951 175.510 -0.019 0.000 1.173 126 N CA 1.715 54.761 53.050 -0.007 0.000 0.967 126 N CB 0.337 38.821 38.487 -0.005 0.000 1.109 126 N HN 1.365 nan 8.380 nan 0.000 0.453 127 G N 0.669 109.451 108.800 -0.031 0.000 2.710 127 G HA2 -0.133 3.827 3.960 0.000 0.000 0.668 127 G HA3 -0.133 3.827 3.960 0.000 0.000 0.668 127 G C -0.943 173.931 174.900 -0.043 0.000 1.320 127 G CA -0.334 44.744 45.100 -0.037 0.000 0.860 127 G HN 0.589 nan 8.290 nan 0.000 0.538 137 A N 2.541 125.148 122.820 -0.354 0.000 2.072 137 A HA 0.624 4.944 4.320 0.000 0.000 0.216 137 A C 0.332 177.902 177.584 -0.022 0.000 1.156 137 A CA 0.316 52.063 52.037 -0.482 0.000 0.701 137 A CB -0.194 18.202 19.000 -1.006 0.000 0.816 137 A HN 1.239 nan 8.150 nan 0.000 0.458 138 F N -1.701 118.199 119.950 -0.083 0.000 2.641 138 F HA 0.605 5.132 4.527 0.000 0.000 0.308 138 F C -0.851 174.949 175.800 0.001 0.000 1.105 138 F CA -0.525 57.448 58.000 -0.045 0.000 0.964 138 F CB 1.443 40.398 39.000 -0.076 0.000 1.294 138 F HN -0.162 nan 8.300 nan 0.000 0.442 139 S N 3.286 118.355 115.700 -1.052 0.000 2.533 139 S HA 0.702 5.172 4.470 0.000 0.000 0.271 139 S C -1.906 172.150 174.600 -0.907 0.000 1.143 139 S CA -0.432 57.346 58.200 -0.703 0.000 0.891 139 S CB 1.668 64.668 63.200 -0.333 0.000 1.105 139 S HN 0.722 nan 8.310 nan 0.000 0.468 140 E N 0.865 120.783 120.200 -0.471 0.000 2.433 140 E HA 0.611 4.961 4.350 0.000 0.000 0.278 140 E C -1.132 175.394 176.600 -0.125 0.000 0.976 140 E CA -0.388 55.850 56.400 -0.270 0.000 0.793 140 E CB 2.185 31.822 29.700 -0.106 0.000 1.311 140 E HN 0.791 nan 8.360 nan 0.000 0.460 141 T N -1.667 112.831 114.554 -0.093 0.000 2.906 141 T HA 0.814 5.164 4.350 0.000 0.000 0.295 141 T C -0.176 174.483 174.700 -0.070 0.000 1.075 141 T CA -0.824 61.233 62.100 -0.073 0.000 1.005 141 T CB 0.995 69.814 68.868 -0.082 0.000 1.136 141 T HN 0.380 nan 8.240 nan 0.000 0.498 142 I N -0.735 119.788 120.570 -0.078 0.000 2.608 142 I HA 0.729 4.899 4.170 0.000 0.000 0.295 142 I C -0.796 175.238 176.117 -0.139 0.000 1.049 142 I CA -0.897 60.339 61.300 -0.108 0.000 1.063 142 I CB 2.209 40.140 38.000 -0.115 0.000 1.248 142 I HN 0.905 nan 8.210 nan 0.000 0.424 143 N N 4.480 123.098 118.700 -0.136 0.000 2.542 143 N HA 0.417 5.158 4.740 0.000 0.000 0.288 143 N C -2.124 173.333 175.510 -0.089 0.000 1.115 143 N CA -0.388 52.569 53.050 -0.155 0.000 0.924 143 N CB 2.019 40.441 38.487 -0.108 0.000 1.526 143 N HN 0.818 nan 8.380 nan 0.000 0.515 144 Y N 0.513 120.725 120.300 -0.147 0.000 2.581 144 Y HA 0.492 5.042 4.550 0.000 0.000 0.337 144 Y C -1.452 174.440 175.900 -0.013 0.000 1.108 144 Y CA -1.069 56.952 58.100 -0.132 0.000 1.033 144 Y CB 0.993 39.317 38.460 -0.227 0.000 1.318 144 Y HN 0.263 nan 8.280 nan 0.000 0.459 145 K N 1.997 122.528 120.400 0.220 0.000 2.156 145 K HA 0.404 4.724 4.320 0.000 0.000 0.271 145 K C -0.766 176.000 176.600 0.276 0.000 0.995 145 K CA -0.577 55.810 56.287 0.166 0.000 0.890 145 K CB 0.893 33.435 32.500 0.070 0.000 1.073 145 K HN 0.936 nan 8.250 nan 0.000 0.454 146 Q N 2.231 122.165 119.800 0.224 0.000 2.275 146 Q HA 0.159 4.499 4.340 0.000 0.000 0.314 146 Q C -0.959 175.130 176.000 0.148 0.000 0.851 146 Q CA -0.502 55.407 55.803 0.177 0.000 1.083 146 Q CB 0.454 29.384 28.738 0.321 0.000 1.341 146 Q HN 0.523 nan 8.270 nan 0.000 0.402 147 E N 0.971 121.158 120.200 -0.022 0.000 2.558 147 E HA -0.047 4.304 4.350 0.000 0.000 0.255 147 E C -0.248 176.344 176.600 -0.013 0.000 0.968 147 E CA 1.252 57.463 56.400 -0.316 0.000 0.939 147 E CB 0.229 29.552 29.700 -0.630 0.000 0.921 147 E HN 0.569 nan 8.360 nan 0.000 0.477 148 S N 1.049 116.808 115.700 0.099 0.000 2.765 148 S HA -0.220 4.250 4.470 0.000 0.000 0.266 148 S C -0.552 174.324 174.600 0.460 0.000 1.302 148 S CA 1.200 59.586 58.200 0.309 0.000 1.274 148 S CB -1.332 62.026 63.200 0.263 0.000 1.559 148 S HN 0.587 nan 8.310 nan 0.000 0.658 149 Y N 0.623 121.066 120.300 0.238 0.000 2.602 149 Y HA 0.800 5.350 4.550 0.000 0.000 0.330 149 Y C 0.480 176.515 175.900 0.225 0.000 1.114 149 Y CA -1.397 56.847 58.100 0.242 0.000 1.182 149 Y CB 0.818 39.377 38.460 0.166 0.000 1.305 149 Y HN 0.186 nan 8.280 nan 0.000 0.502 150 R N -0.157 120.502 120.500 0.265 0.000 2.621 150 R HA 0.554 4.895 4.340 0.000 0.000 0.284 150 R C -1.556 174.838 176.300 0.156 0.000 0.998 150 R CA -0.455 55.706 56.100 0.101 0.000 0.895 150 R CB 1.540 31.697 30.300 -0.240 0.000 1.195 150 R HN 0.722 nan 8.270 nan 0.000 0.450 151 T N 2.962 117.635 114.554 0.199 0.000 2.799 151 T HA 0.385 4.735 4.350 0.000 0.000 0.286 151 T C -0.445 174.382 174.700 0.213 0.000 0.973 151 T CA -0.285 61.978 62.100 0.271 0.000 1.035 151 T CB 1.345 70.468 68.868 0.426 0.000 0.932 151 T HN 0.708 nan 8.240 nan 0.000 0.469 152 T N 0.997 115.671 114.554 0.199 0.000 2.906 152 T HA 0.643 4.993 4.350 0.000 0.000 0.295 152 T C -0.774 173.997 174.700 0.119 0.000 1.075 152 T CA -1.100 61.081 62.100 0.136 0.000 1.005 152 T CB 1.008 69.917 68.868 0.068 0.000 1.136 152 T HN 0.198 nan 8.240 nan 0.000 0.498 153 L N 3.278 124.524 121.223 0.037 0.000 2.305 153 L HA 0.390 4.730 4.340 0.000 0.000 0.281 153 L C 1.213 177.995 176.870 -0.145 0.000 1.085 153 L CA -0.135 54.623 54.840 -0.138 0.000 0.813 153 L CB 1.164 43.140 42.059 -0.139 0.000 1.157 153 L HN 1.159 nan 8.230 nan 0.000 0.436 154 S N 4.077 119.640 115.700 -0.229 0.000 2.558 154 S HA 0.054 4.524 4.470 0.000 0.000 0.288 154 S C 1.275 175.798 174.600 -0.129 0.000 1.318 154 S CA -0.159 57.946 58.200 -0.157 0.000 1.056 154 S CB 0.694 63.783 63.200 -0.184 0.000 0.853 154 S HN 0.639 nan 8.310 nan 0.000 0.505 155 R N 2.028 122.483 120.500 -0.073 0.000 2.127 155 R HA -0.132 4.209 4.340 0.000 0.000 0.238 155 R C 1.341 177.609 176.300 -0.053 0.000 1.134 155 R CA 1.738 57.808 56.100 -0.050 0.000 0.975 155 R CB -0.613 29.671 30.300 -0.027 0.000 0.865 155 R HN 0.963 nan 8.270 nan 0.000 0.447 156 N N -0.240 118.421 118.700 -0.064 0.000 2.434 156 N HA -0.048 4.692 4.740 0.000 0.000 0.196 156 N C -0.495 174.972 175.510 -0.072 0.000 1.183 156 N CA 0.257 53.276 53.050 -0.052 0.000 0.849 156 N CB 0.049 38.511 38.487 -0.041 0.000 0.992 156 N HN -0.186 nan 8.380 nan 0.000 0.460 157 T N 1.745 116.229 114.554 -0.117 0.000 2.853 157 T HA 0.177 4.527 4.350 0.000 0.000 0.298 157 T C 0.175 174.854 174.700 -0.036 0.000 0.978 157 T CA -0.122 61.886 62.100 -0.152 0.000 1.152 157 T CB 0.183 68.888 68.868 -0.271 0.000 0.914 157 T HN 0.698 nan 8.240 nan 0.000 0.539 158 N N 1.297 120.009 118.700 0.020 0.000 3.522 158 N HA 0.133 4.873 4.740 0.000 0.000 0.328 158 N C 0.486 176.129 175.510 0.222 0.000 1.623 158 N CA -0.951 52.175 53.050 0.128 0.000 0.812 158 N CB -0.042 38.539 38.487 0.156 0.000 2.008 158 N HN 0.389 nan 8.380 nan 0.000 0.601 159 Y N -1.050 119.269 120.300 0.032 0.000 2.639 159 Y HA 0.353 4.903 4.550 0.000 0.000 0.297 159 Y C 0.272 176.201 175.900 0.048 0.000 1.151 159 Y CA 0.747 58.875 58.100 0.047 0.000 1.335 159 Y CB -0.336 38.144 38.460 0.034 0.000 0.994 159 Y HN 0.544 nan 8.280 nan 0.000 0.548 160 K N 0.098 120.423 120.400 -0.125 0.000 2.533 160 K HA 0.246 4.566 4.320 0.000 0.000 0.202 160 K C -0.962 175.596 176.600 -0.070 0.000 1.096 160 K CA -0.078 56.080 56.287 -0.215 0.000 1.056 160 K CB 0.333 32.596 32.500 -0.396 0.000 0.890 160 K HN 0.222 nan 8.250 nan 0.000 0.552 161 N N 0.314 118.996 118.700 -0.030 0.000 2.324 161 N HA 0.332 5.072 4.740 0.000 0.000 0.285 161 N C -2.058 173.353 175.510 -0.166 0.000 1.076 161 N CA -0.570 52.439 53.050 -0.069 0.000 0.864 161 N CB 3.107 41.560 38.487 -0.057 0.000 1.632 161 N HN -0.169 nan 8.380 nan 0.000 0.478 162 V N 0.621 120.367 119.914 -0.279 0.000 2.888 162 V HA 0.977 5.097 4.120 0.000 0.000 0.309 162 V C -0.749 174.909 176.094 -0.727 0.000 1.114 162 V CA -0.176 61.742 62.300 -0.637 0.000 0.940 162 V CB 1.636 32.910 31.823 -0.914 0.000 1.021 162 V HN 0.757 nan 8.190 nan 0.000 0.426 163 G N 4.885 113.127 108.800 -0.930 0.000 2.690 163 G HA2 0.692 4.652 3.960 0.000 0.000 0.293 163 G HA3 0.692 4.652 3.960 0.000 0.000 0.293 163 G C -1.896 172.518 174.900 -0.810 0.000 1.399 163 G CA -0.583 44.107 45.100 -0.683 0.000 0.890 163 G HN 0.690 nan 8.290 nan 0.000 0.485 164 W N -0.264 120.831 121.300 -0.342 0.000 2.950 164 W HA 0.644 5.304 4.660 0.000 0.000 0.340 164 W C -0.123 176.274 176.519 -0.203 0.000 1.139 164 W CA -1.148 56.014 57.345 -0.303 0.000 1.188 164 W CB 2.787 31.909 29.460 -0.563 0.000 1.426 164 W HN 0.891 nan 8.180 nan 0.000 0.531 165 G N 0.714 109.604 108.800 0.149 0.000 2.590 165 G HA2 0.563 4.524 3.960 0.000 0.000 0.310 165 G HA3 0.563 4.524 3.960 0.000 0.000 0.310 165 G C -1.865 173.123 174.900 0.146 0.000 1.347 165 G CA -0.480 44.684 45.100 0.107 0.000 0.963 165 G HN 0.177 nan 8.290 nan 0.000 0.494 166 V N 2.351 122.337 119.914 0.120 0.000 2.304 166 V HA 0.411 4.531 4.120 0.000 0.000 0.278 166 V C -0.040 176.208 176.094 0.257 0.000 1.018 166 V CA -0.595 61.777 62.300 0.120 0.000 0.814 166 V CB 0.949 32.614 31.823 -0.263 0.000 1.021 166 V HN 0.831 nan 8.190 nan 0.000 0.440 167 E N 3.219 123.552 120.200 0.222 0.000 2.227 167 E HA 0.751 5.101 4.350 0.000 0.000 0.268 167 E C 0.057 176.512 176.600 -0.241 0.000 0.907 167 E CA -0.841 55.604 56.400 0.075 0.000 0.786 167 E CB 2.077 31.794 29.700 0.028 0.000 1.191 167 E HN 0.752 nan 8.360 nan 0.000 0.411 168 A N 2.673 125.084 122.820 -0.683 0.000 2.567 168 A HA -0.006 4.314 4.320 0.000 0.000 0.240 168 A C -0.112 177.362 177.584 -0.184 0.000 1.053 168 A CA 0.792 52.304 52.037 -0.875 0.000 0.755 168 A CB 0.078 18.974 19.000 -0.172 0.000 0.978 168 A HN 0.885 nan 8.150 nan 0.000 0.507 169 H N 1.135 120.093 119.070 -0.187 0.000 2.010 169 H HA 0.346 4.903 4.556 0.000 0.000 0.175 169 H C -0.277 175.071 175.328 0.033 0.000 0.966 169 H CA 0.910 56.948 56.048 -0.016 0.000 1.080 169 H CB 0.452 30.242 29.762 0.046 0.000 1.072 169 H HN 0.526 nan 8.280 nan 0.000 0.373 170 K N 1.453 121.765 120.400 -0.148 0.000 2.579 170 K HA 0.369 4.689 4.320 0.000 0.000 0.225 170 K C -1.288 175.310 176.600 -0.004 0.000 0.992 170 K CA -0.159 56.027 56.287 -0.168 0.000 1.018 170 K CB 1.572 33.948 32.500 -0.206 0.000 1.249 170 K HN 0.197 nan 8.250 nan 0.000 0.489 171 I N 3.918 124.482 120.570 -0.009 0.000 2.312 171 I HA 0.273 4.443 4.170 0.000 0.000 0.290 171 I C -0.107 176.018 176.117 0.014 0.000 1.008 171 I CA -0.718 60.602 61.300 0.032 0.000 1.226 171 I CB 1.018 39.025 38.000 0.011 0.000 1.371 171 I HN 0.300 nan 8.210 nan 0.000 0.468 172 M N 5.323 124.940 119.600 0.028 0.000 2.277 172 M HA 0.216 4.696 4.480 0.000 0.000 0.350 172 M C 0.784 177.144 176.300 0.100 0.000 1.180 172 M CA -0.021 55.291 55.300 0.021 0.000 1.103 172 M CB 0.933 33.544 32.600 0.019 0.000 1.577 172 M HN 0.561 nan 8.290 nan 0.000 0.459 173 N N 2.540 121.347 118.700 0.179 0.000 2.288 173 N HA -0.039 4.702 4.740 0.000 0.000 0.199 173 N C 1.020 176.626 175.510 0.160 0.000 1.043 173 N CA 1.886 55.057 53.050 0.201 0.000 0.947 173 N CB -0.070 38.594 38.487 0.296 0.000 1.140 173 N HN 0.718 nan 8.380 nan 0.000 0.490 174 N N -1.059 117.787 118.700 0.244 0.000 2.648 174 N HA 0.190 4.930 4.740 0.000 0.000 0.234 174 N C 1.552 177.135 175.510 0.122 0.000 1.034 174 N CA 0.809 53.970 53.050 0.184 0.000 1.205 174 N CB -1.103 37.538 38.487 0.258 0.000 1.573 174 N HN 0.394 nan 8.380 nan 0.000 0.615 175 G N -1.829 107.031 108.800 0.099 0.000 3.228 175 G HA2 0.344 4.304 3.960 0.000 0.000 0.245 175 G HA3 0.344 4.304 3.960 0.000 0.000 0.245 175 G C -0.433 174.356 174.900 -0.185 0.000 1.051 175 G CA -0.430 44.615 45.100 -0.093 0.000 0.809 175 G HN 0.441 nan 8.290 nan 0.000 0.531 176 W N 0.484 121.756 121.300 -0.047 0.000 2.251 176 W HA 0.568 5.228 4.660 0.000 0.000 0.329 176 W C 0.870 177.182 176.519 -0.345 0.000 1.234 176 W CA 1.235 58.524 57.345 -0.093 0.000 1.228 176 W CB 1.172 30.677 29.460 0.075 0.000 1.135 176 W HN 0.465 nan 8.180 nan 0.000 0.576 177 G N 1.688 110.231 108.800 -0.429 0.000 2.342 177 G HA2 -0.054 3.907 3.960 0.000 0.000 0.220 177 G HA3 -0.054 3.907 3.960 0.000 0.000 0.220 177 G C -2.758 171.886 174.900 -0.427 0.000 1.243 177 G CA -1.151 43.392 45.100 -0.929 0.000 1.083 177 G HN 0.438 nan 8.290 nan 0.000 0.500 178 P HA 0.605 nan 4.420 nan 0.000 0.274 178 P C -1.385 175.674 177.300 -0.402 0.000 1.237 178 P CA 0.002 62.897 63.100 -0.342 0.000 0.793 178 P CB 0.632 32.222 31.700 -0.183 0.000 0.977 179 Y N -0.620 119.644 120.300 -0.061 0.000 2.549 179 Y HA 0.679 5.229 4.550 0.000 0.000 0.339 179 Y C 1.118 176.961 175.900 -0.094 0.000 1.053 179 Y CA -0.273 57.779 58.100 -0.079 0.000 1.105 179 Y CB 1.897 40.270 38.460 -0.145 0.000 1.258 179 Y HN 0.614 nan 8.280 nan 0.000 0.478 180 G N 0.188 109.071 108.800 0.139 0.000 3.022 180 G HA2 0.391 4.351 3.960 0.000 0.000 0.284 180 G HA3 0.391 4.351 3.960 0.000 0.000 0.284 180 G C -0.067 174.920 174.900 0.145 0.000 1.375 180 G CA -1.015 44.145 45.100 0.101 0.000 0.902 180 G HN 0.563 nan 8.290 nan 0.000 0.538 181 R N -0.292 120.323 120.500 0.193 0.000 2.237 181 R HA -0.008 4.333 4.340 0.000 0.000 0.219 181 R C 1.111 177.523 176.300 0.187 0.000 1.080 181 R CA 1.622 57.868 56.100 0.245 0.000 0.995 181 R CB 0.142 30.546 30.300 0.173 0.000 0.875 181 R HN 0.615 nan 8.270 nan 0.000 0.462 182 D N -0.475 120.016 120.400 0.151 0.000 2.398 182 D HA -0.030 4.610 4.640 0.000 0.000 0.210 182 D C 0.087 176.490 176.300 0.171 0.000 1.094 182 D CA -0.146 53.936 54.000 0.137 0.000 0.839 182 D CB -0.022 40.838 40.800 0.101 0.000 0.963 182 D HN -0.033 nan 8.370 nan 0.000 0.506 183 S N 0.055 115.866 115.700 0.184 0.000 2.568 183 S HA 0.369 4.839 4.470 0.000 0.000 0.282 183 S C -0.351 174.423 174.600 0.290 0.000 1.338 183 S CA -0.562 57.771 58.200 0.222 0.000 1.045 183 S CB 0.430 63.792 63.200 0.271 0.000 0.873 183 S HN 0.248 nan 8.310 nan 0.000 0.516 184 F N 1.275 121.281 119.950 0.093 0.000 2.651 184 F HA 0.314 4.841 4.527 0.000 0.000 0.329 184 F C -0.706 175.155 175.800 0.101 0.000 1.186 184 F CA -0.637 57.409 58.000 0.077 0.000 1.046 184 F CB 1.530 40.552 39.000 0.037 0.000 1.296 184 F HN 0.915 nan 8.300 nan 0.000 0.497 185 H N 6.983 125.922 119.070 -0.218 0.000 2.527 185 H HA 0.400 4.956 4.556 0.000 0.000 0.321 185 H C -2.022 173.198 175.328 -0.179 0.000 1.087 185 H CA -1.732 54.257 56.048 -0.098 0.000 1.337 185 H CB 1.909 31.637 29.762 -0.057 0.000 1.440 185 H HN 0.324 nan 8.280 nan 0.000 0.490 186 P HA -0.185 nan 4.420 nan 0.000 0.217 186 P C 0.603 177.878 177.300 -0.041 0.000 1.148 186 P CA 1.727 64.834 63.100 0.011 0.000 0.834 186 P CB 0.394 32.032 31.700 -0.103 0.000 0.783 187 T N -2.622 111.877 114.554 -0.091 0.000 3.082 187 T HA 0.022 4.373 4.350 0.000 0.000 0.235 187 T C 1.158 175.430 174.700 -0.713 0.000 0.991 187 T CA 0.758 62.536 62.100 -0.537 0.000 1.220 187 T CB -0.784 67.459 68.868 -1.042 0.000 0.909 187 T HN 0.008 nan 8.240 nan 0.000 0.424 188 Y N 1.999 122.130 120.300 -0.282 0.000 2.529 188 Y HA 0.382 4.932 4.550 0.000 0.000 0.290 188 Y C 1.821 177.498 175.900 -0.373 0.000 1.177 188 Y CA -0.244 57.651 58.100 -0.342 0.000 1.305 188 Y CB -1.037 37.140 38.460 -0.471 0.000 1.047 188 Y HN 0.440 nan 8.280 nan 0.000 0.522 189 G N 0.892 109.329 108.800 -0.604 0.000 2.575 189 G HA2 -0.361 3.599 3.960 0.000 0.000 0.267 189 G HA3 -0.361 3.599 3.960 0.000 0.000 0.267 189 G C -0.240 174.256 174.900 -0.674 0.000 1.264 189 G CA -0.136 44.240 45.100 -1.207 0.000 0.935 189 G HN 0.387 nan 8.290 nan 0.000 0.568 190 N N 1.874 120.375 118.700 -0.331 0.000 2.411 190 N HA 0.200 4.940 4.740 0.000 0.000 0.259 190 N C 0.898 176.328 175.510 -0.133 0.000 1.103 190 N CA 0.339 53.329 53.050 -0.100 0.000 0.954 190 N CB 0.553 39.120 38.487 0.133 0.000 1.085 190 N HN 0.605 nan 8.380 nan 0.000 0.485 191 E N 3.220 123.147 120.200 -0.455 0.000 2.419 191 E HA -0.025 4.325 4.350 0.000 0.000 0.190 191 E C 1.272 177.390 176.600 -0.804 0.000 1.040 191 E CA -0.372 55.681 56.400 -0.579 0.000 0.900 191 E CB 0.384 29.665 29.700 -0.698 0.000 1.054 191 E HN 0.473 nan 8.360 nan 0.000 0.462 192 L N 0.261 120.969 121.223 -0.858 0.000 2.011 192 L HA -0.248 4.092 4.340 0.000 0.000 0.225 192 L C 1.124 177.349 176.870 -1.075 0.000 1.084 192 L CA 2.022 56.209 54.840 -1.089 0.000 0.791 192 L CB -0.168 41.008 42.059 -1.472 0.000 0.898 192 L HN 0.166 nan 8.230 nan 0.000 0.440 193 F N -1.699 117.791 119.950 -0.767 0.000 2.735 193 F HA 0.346 4.873 4.527 0.000 0.000 0.304 193 F C 0.183 175.931 175.800 -0.088 0.000 1.119 193 F CA -1.422 56.316 58.000 -0.438 0.000 1.280 193 F CB -0.415 38.255 39.000 -0.549 0.000 0.994 193 F HN -0.116 nan 8.300 nan 0.000 0.520 194 L N 0.869 122.090 121.223 -0.004 0.000 2.361 194 L HA 0.533 4.873 4.340 0.000 0.000 0.278 194 L C 1.164 177.921 176.870 -0.189 0.000 1.113 194 L CA 0.078 54.855 54.840 -0.105 0.000 0.849 194 L CB 0.878 42.852 42.059 -0.141 0.000 1.155 194 L HN 0.190 nan 8.230 nan 0.000 0.452 195 A N 3.947 126.622 122.820 -0.241 0.000 1.898 195 A HA 0.442 4.762 4.320 0.000 0.000 0.214 195 A C 0.966 178.406 177.584 -0.240 0.000 1.183 195 A CA 1.014 52.928 52.037 -0.206 0.000 0.622 195 A CB -0.622 18.261 19.000 -0.195 0.000 0.824 195 A HN 0.853 nan 8.150 nan 0.000 0.444 196 G N -2.234 106.383 108.800 -0.305 0.000 2.746 196 G HA2 0.481 4.441 3.960 0.000 0.000 0.297 196 G HA3 0.481 4.441 3.960 0.000 0.000 0.297 196 G C 0.004 174.810 174.900 -0.156 0.000 1.426 196 G CA -0.626 44.334 45.100 -0.234 0.000 0.989 196 G HN 0.135 nan 8.290 nan 0.000 0.520 197 R N 0.032 120.448 120.500 -0.141 0.000 2.148 197 R HA 0.015 4.355 4.340 0.000 0.000 0.223 197 R C 0.928 177.471 176.300 0.405 0.000 1.088 197 R CA 0.884 56.977 56.100 -0.013 0.000 0.985 197 R CB 0.244 30.250 30.300 -0.490 0.000 0.880 197 R HN 0.400 nan 8.270 nan 0.000 0.451 198 Q N -0.222 119.779 119.800 0.335 0.000 2.112 198 Q HA 0.214 4.554 4.340 0.000 0.000 0.222 198 Q C -0.477 175.726 176.000 0.338 0.000 0.798 198 Q CA -0.032 56.031 55.803 0.433 0.000 1.060 198 Q CB 1.595 30.486 28.738 0.254 0.000 1.184 198 Q HN 0.022 nan 8.270 nan 0.000 0.475 199 S N 1.530 117.415 115.700 0.309 0.000 2.563 199 S HA -0.010 4.461 4.470 0.000 0.000 0.294 199 S C 0.590 175.248 174.600 0.097 0.000 1.279 199 S CA 0.189 58.457 58.200 0.113 0.000 1.069 199 S CB 0.632 63.764 63.200 -0.112 0.000 0.828 199 S HN 0.174 nan 8.310 nan 0.000 0.497 200 S N 2.562 118.255 115.700 -0.011 0.000 3.940 200 S HA 0.540 5.010 4.470 0.000 0.000 0.210 200 S C -0.000 174.574 174.600 -0.043 0.000 1.419 200 S CA -0.413 57.734 58.200 -0.088 0.000 0.912 200 S CB -0.921 62.250 63.200 -0.048 0.000 1.489 200 S HN 0.832 nan 8.310 nan 0.000 0.469 201 A N 2.853 125.647 122.820 -0.044 0.000 2.532 201 A HA 0.735 5.055 4.320 0.000 0.000 0.290 201 A C -1.506 176.080 177.584 0.003 0.000 1.143 201 A CA -0.709 51.334 52.037 0.011 0.000 0.728 201 A CB 0.575 19.529 19.000 -0.076 0.000 1.317 201 A HN 0.543 nan 8.150 nan 0.000 0.414 202 Y N 0.404 120.667 120.300 -0.063 0.000 2.397 202 Y HA 0.342 4.892 4.550 0.000 0.000 0.335 202 Y C 1.722 177.531 175.900 -0.151 0.000 1.213 202 Y CA 0.955 59.034 58.100 -0.034 0.000 1.391 202 Y CB 1.129 39.651 38.460 0.103 0.000 1.293 202 Y HN 0.812 nan 8.280 nan 0.000 0.557 203 A N 2.609 125.445 122.820 0.027 0.000 1.908 203 A HA -0.164 4.156 4.320 0.000 0.000 0.218 203 A C 2.334 179.812 177.584 -0.177 0.000 1.181 203 A CA 1.891 53.824 52.037 -0.173 0.000 0.627 203 A CB -1.356 17.712 19.000 0.114 0.000 0.818 203 A HN 1.020 nan 8.150 nan 0.000 0.445 204 G N -1.400 107.462 108.800 0.103 0.000 2.498 204 G HA2 -0.086 3.874 3.960 0.000 0.000 0.219 204 G HA3 -0.086 3.874 3.960 0.000 0.000 0.219 204 G C 1.202 176.209 174.900 0.179 0.000 1.119 204 G CA 0.828 46.049 45.100 0.202 0.000 0.766 204 G HN 0.663 nan 8.290 nan 0.000 0.552 205 Q N -0.606 119.227 119.800 0.056 0.000 2.157 205 Q HA 0.170 4.510 4.340 0.000 0.000 0.229 205 Q C 0.345 176.260 176.000 -0.140 0.000 0.827 205 Q CA -0.250 55.558 55.803 0.007 0.000 1.055 205 Q CB 0.477 29.220 28.738 0.009 0.000 1.157 205 Q HN 0.251 nan 8.270 nan 0.000 0.482 206 N N 0.068 118.546 118.700 -0.369 0.000 2.338 206 N HA 0.173 4.913 4.740 0.000 0.000 0.251 206 N C -1.301 173.828 175.510 -0.635 0.000 1.199 206 N CA -0.124 52.550 53.050 -0.628 0.000 0.879 206 N CB 0.397 38.190 38.487 -1.158 0.000 1.159 206 N HN -0.027 nan 8.380 nan 0.000 0.514 207 F N 0.638 120.478 119.950 -0.183 0.000 2.483 207 F HA 0.489 5.016 4.527 0.000 0.000 0.329 207 F C 1.196 176.936 175.800 -0.100 0.000 1.064 207 F CA -1.354 56.590 58.000 -0.093 0.000 0.986 207 F CB 0.812 39.793 39.000 -0.032 0.000 1.218 207 F HN -0.105 nan 8.300 nan 0.000 0.484 208 I N 0.774 121.414 120.570 0.116 0.000 3.060 208 I HA 0.563 4.733 4.170 0.000 0.000 0.285 208 I C 0.208 176.295 176.117 -0.051 0.000 1.190 208 I CA -0.855 60.443 61.300 -0.003 0.000 1.363 208 I CB 0.371 38.364 38.000 -0.012 0.000 1.396 208 I HN 0.594 nan 8.210 nan 0.000 0.607 209 A N 3.150 125.882 122.820 -0.147 0.000 2.366 209 A HA 0.163 4.483 4.320 0.000 0.000 0.249 209 A C 1.010 178.436 177.584 -0.264 0.000 1.084 209 A CA -0.254 51.678 52.037 -0.175 0.000 0.794 209 A CB 0.507 19.391 19.000 -0.194 0.000 1.034 209 A HN 0.942 nan 8.150 nan 0.000 0.491 210 Q N -0.415 119.278 119.800 -0.177 0.000 2.181 210 Q HA -0.252 4.088 4.340 0.000 0.000 0.205 210 Q C 1.527 177.394 176.000 -0.221 0.000 0.980 210 Q CA 2.317 57.959 55.803 -0.268 0.000 0.862 210 Q CB -0.313 28.265 28.738 -0.267 0.000 0.905 210 Q HN 1.076 nan 8.270 nan 0.000 0.429 211 H N -1.510 117.483 119.070 -0.128 0.000 2.546 211 H HA 0.005 4.561 4.556 0.000 0.000 0.277 211 H C 1.280 176.563 175.328 -0.074 0.000 1.004 211 H CA 0.892 56.882 56.048 -0.096 0.000 1.231 211 H CB 0.011 29.734 29.762 -0.065 0.000 1.382 211 H HN 0.215 nan 8.280 nan 0.000 0.580 212 Q N 0.083 119.604 119.800 -0.466 0.000 2.392 212 Q HA 0.212 4.552 4.340 0.000 0.000 0.203 212 Q C -0.016 175.901 176.000 -0.139 0.000 0.917 212 Q CA -0.055 55.577 55.803 -0.284 0.000 0.939 212 Q CB 0.485 29.027 28.738 -0.327 0.000 1.063 212 Q HN 0.497 nan 8.270 nan 0.000 0.516 213 M N 1.039 120.527 119.600 -0.187 0.000 2.359 213 M HA 0.305 4.785 4.480 0.000 0.000 0.322 213 M C -2.261 173.996 176.300 -0.072 0.000 1.166 213 M CA -2.162 53.045 55.300 -0.156 0.000 1.067 213 M CB 0.603 32.946 32.600 -0.428 0.000 1.523 213 M HN -0.258 nan 8.290 nan 0.000 0.467 214 P HA -0.025 nan 4.420 nan 0.000 0.268 214 P C 0.501 177.801 177.300 -0.001 0.000 1.205 214 P CA -0.306 62.834 63.100 0.067 0.000 0.771 214 P CB 0.431 32.301 31.700 0.283 0.000 0.858 215 L N 2.320 123.515 121.223 -0.047 0.000 2.081 215 L HA -0.164 4.176 4.340 0.000 0.000 0.212 215 L C 1.934 178.775 176.870 -0.050 0.000 1.080 215 L CA 1.883 56.685 54.840 -0.063 0.000 0.754 215 L CB -1.243 40.778 42.059 -0.064 0.000 0.893 215 L HN 0.517 nan 8.230 nan 0.000 0.433 216 L N -0.771 120.387 121.223 -0.108 0.000 2.217 216 L HA -0.146 4.194 4.340 0.000 0.000 0.211 216 L C 2.621 179.589 176.870 0.163 0.000 1.107 216 L CA 1.360 56.123 54.840 -0.129 0.000 0.783 216 L CB -0.550 41.054 42.059 -0.758 0.000 0.919 216 L HN 0.413 nan 8.230 nan 0.000 0.442 217 S N 1.036 116.889 115.700 0.254 0.000 2.414 217 S HA -0.134 4.336 4.470 0.000 0.000 0.227 217 S C 1.787 176.560 174.600 0.289 0.000 1.022 217 S CA 0.642 59.144 58.200 0.503 0.000 0.958 217 S CB 0.006 63.574 63.200 0.614 0.000 0.797 217 S HN 0.533 nan 8.310 nan 0.000 0.493 218 R N 0.210 120.695 120.500 -0.025 0.000 2.509 218 R HA 0.540 4.880 4.340 0.000 0.000 0.297 218 R C 1.366 177.549 176.300 -0.196 0.000 0.951 218 R CA 0.462 56.338 56.100 -0.373 0.000 1.103 218 R CB -0.565 29.081 30.300 -1.091 0.000 1.283 218 R HN 0.298 nan 8.270 nan 0.000 0.534 219 S N 0.005 115.688 115.700 -0.029 0.000 3.128 219 S HA 0.411 4.881 4.470 0.000 0.000 0.171 219 S C -0.577 174.077 174.600 0.090 0.000 0.707 219 S CA 0.315 58.519 58.200 0.006 0.000 0.851 219 S CB 0.048 63.229 63.200 -0.033 0.000 0.872 219 S HN 0.550 nan 8.310 nan 0.000 0.724 220 N N -0.572 118.172 118.700 0.074 0.000 3.261 220 N HA 0.261 5.001 4.740 0.000 0.000 0.248 220 N C -2.024 173.453 175.510 -0.056 0.000 1.498 220 N CA -0.461 52.633 53.050 0.073 0.000 0.884 220 N CB 0.844 39.347 38.487 0.027 0.000 1.428 220 N HN 0.417 nan 8.380 nan 0.000 0.517 221 F N 0.554 120.224 119.950 -0.466 0.000 2.529 221 F HA 0.537 5.064 4.527 0.000 0.000 0.320 221 F C -1.218 174.331 175.800 -0.417 0.000 1.118 221 F CA -1.015 56.587 58.000 -0.664 0.000 0.915 221 F CB 1.371 39.495 39.000 -1.459 0.000 1.161 221 F HN 0.525 nan 8.300 nan 0.000 0.445 222 N N 7.533 125.703 118.700 -0.885 0.000 2.699 222 N HA 0.314 5.055 4.740 0.000 0.000 0.232 222 N C -2.706 172.033 175.510 -1.286 0.000 1.027 222 N CA -1.472 51.108 53.050 -0.784 0.000 0.920 222 N CB 0.943 39.191 38.487 -0.399 0.000 1.148 222 N HN 0.311 nan 8.380 nan 0.000 0.509 223 P HA 0.066 nan 4.420 nan 0.000 0.271 223 P C -0.880 175.908 177.300 -0.853 0.000 1.218 223 P CA 0.142 62.407 63.100 -1.393 0.000 0.780 223 P CB 1.177 32.408 31.700 -0.782 0.000 0.901 224 E N 1.923 121.503 120.200 -1.034 0.000 2.409 224 E HA 0.367 4.717 4.350 0.000 0.000 0.259 224 E C -1.307 174.764 176.600 -0.881 0.000 0.932 224 E CA -0.257 55.782 56.400 -0.601 0.000 0.809 224 E CB 0.787 30.318 29.700 -0.281 0.000 1.341 224 E HN 0.347 nan 8.360 nan 0.000 0.405 225 F N 1.638 121.395 119.950 -0.322 0.000 2.576 225 F HA 0.523 5.050 4.527 0.000 0.000 0.313 225 F C -0.273 175.380 175.800 -0.244 0.000 1.078 225 F CA -0.765 56.922 58.000 -0.523 0.000 0.921 225 F CB 1.479 39.793 39.000 -1.144 0.000 1.232 225 F HN 0.187 nan 8.300 nan 0.000 0.459 226 L N 2.327 123.617 121.223 0.111 0.000 2.362 226 L HA 0.705 5.046 4.340 0.000 0.000 0.275 226 L C -0.628 176.498 176.870 0.426 0.000 0.998 226 L CA -0.594 54.375 54.840 0.216 0.000 0.820 226 L CB 2.165 44.337 42.059 0.188 0.000 1.270 226 L HN 0.725 nan 8.230 nan 0.000 0.415 227 S N 1.864 117.767 115.700 0.337 0.000 2.538 227 S HA 0.764 5.235 4.470 0.000 0.000 0.288 227 S C -0.853 173.889 174.600 0.237 0.000 1.108 227 S CA -0.783 57.644 58.200 0.379 0.000 0.971 227 S CB 2.068 65.478 63.200 0.350 0.000 1.041 227 S HN 0.189 nan 8.310 nan 0.000 0.483 228 V N 3.462 123.527 119.914 0.253 0.000 2.357 228 V HA 0.481 4.601 4.120 0.000 0.000 0.284 228 V C -0.810 175.414 176.094 0.217 0.000 1.018 228 V CA -0.574 61.847 62.300 0.201 0.000 0.841 228 V CB 0.712 32.656 31.823 0.202 0.000 0.991 228 V HN 0.806 nan 8.190 nan 0.000 0.437 229 L N 3.763 125.124 121.223 0.230 0.000 2.334 229 L HA 0.660 5.000 4.340 0.000 0.000 0.275 229 L C 0.304 177.419 176.870 0.407 0.000 1.036 229 L CA 0.408 55.436 54.840 0.313 0.000 0.807 229 L CB 1.944 44.236 42.059 0.388 0.000 1.231 229 L HN 0.666 nan 8.230 nan 0.000 0.438 230 S N 0.969 116.844 115.700 0.291 0.000 2.500 230 S HA 0.498 4.968 4.470 0.000 0.000 0.301 230 S C -1.274 173.297 174.600 -0.049 0.000 1.092 230 S CA -0.510 57.805 58.200 0.190 0.000 1.030 230 S CB 0.486 63.774 63.200 0.148 0.000 1.031 230 S HN 0.607 nan 8.310 nan 0.000 0.483 231 H N 3.915 122.769 119.070 -0.361 0.000 2.539 231 H HA 0.422 4.978 4.556 0.000 0.000 0.332 231 H C 0.886 175.999 175.328 -0.358 0.000 1.031 231 H CA -0.513 55.145 56.048 -0.650 0.000 1.206 231 H CB 0.962 29.903 29.762 -1.368 0.000 1.446 231 H HN 0.729 nan 8.280 nan 0.000 0.496 232 R N 2.502 122.954 120.500 -0.080 0.000 2.341 232 R HA -0.084 4.256 4.340 0.000 0.000 0.213 232 R C 0.246 176.556 176.300 0.018 0.000 1.082 232 R CA 0.712 56.789 56.100 -0.039 0.000 1.017 232 R CB 0.142 30.392 30.300 -0.083 0.000 0.860 232 R HN 0.795 nan 8.270 nan 0.000 0.473 233 Q N -2.081 117.808 119.800 0.148 0.000 2.489 233 Q HA -0.201 4.140 4.340 0.000 0.000 0.259 233 Q C -0.624 175.371 176.000 -0.008 0.000 0.934 233 Q CA 1.001 56.781 55.803 -0.039 0.000 1.131 233 Q CB -1.986 26.702 28.738 -0.083 0.000 1.472 233 Q HN 0.693 nan 8.270 nan 0.000 0.560 234 D N -0.780 119.651 120.400 0.051 0.000 2.671 234 D HA 0.675 5.315 4.640 0.000 0.000 0.232 234 D C 0.495 176.822 176.300 0.045 0.000 1.114 234 D CA 0.463 54.474 54.000 0.018 0.000 0.858 234 D CB 1.609 42.404 40.800 -0.008 0.000 1.544 234 D HN 0.668 nan 8.370 nan 0.000 0.471 235 G N -0.748 108.065 108.800 0.021 0.000 2.693 235 G HA2 0.377 4.337 3.960 0.000 0.000 0.226 235 G HA3 0.377 4.337 3.960 0.000 0.000 0.226 235 G C 0.834 175.763 174.900 0.048 0.000 1.354 235 G CA 0.179 45.288 45.100 0.014 0.000 0.873 235 G HN 2.245 nan 8.290 nan 0.000 0.562 236 A N -0.223 122.615 122.820 0.031 0.000 2.603 236 A HA 0.396 4.716 4.320 0.000 0.000 0.235 236 A C 1.564 179.235 177.584 0.145 0.000 1.035 236 A CA 1.642 53.714 52.037 0.058 0.000 0.755 236 A CB 0.206 19.228 19.000 0.038 0.000 0.954 236 A HN 0.791 nan 8.150 nan 0.000 0.511 237 K N 1.175 121.633 120.400 0.097 0.000 2.365 237 K HA 0.033 4.353 4.320 0.000 0.000 0.197 237 K C 0.351 177.109 176.600 0.264 0.000 1.042 237 K CA 1.119 57.467 56.287 0.102 0.000 0.987 237 K CB 0.013 32.517 32.500 0.007 0.000 0.779 237 K HN 0.694 nan 8.250 nan 0.000 0.484 238 K N 0.553 121.092 120.400 0.231 0.000 2.221 238 K HA 0.329 4.649 4.320 0.000 0.000 0.243 238 K C -0.276 176.499 176.600 0.291 0.000 0.968 238 K CA -0.531 55.924 56.287 0.281 0.000 0.846 238 K CB 1.982 34.558 32.500 0.128 0.000 1.141 238 K HN -0.025 nan 8.250 nan 0.000 0.434 239 S N 0.508 116.406 115.700 0.330 0.000 2.570 239 S HA 0.437 4.907 4.470 0.000 0.000 0.270 239 S C -1.301 173.414 174.600 0.192 0.000 1.149 239 S CA -1.134 57.222 58.200 0.259 0.000 0.837 239 S CB 1.607 65.024 63.200 0.361 0.000 1.124 239 S HN 0.444 nan 8.310 nan 0.000 0.465 240 K N 0.713 121.193 120.400 0.134 0.000 2.130 240 K HA 0.693 5.014 4.320 0.000 0.000 0.268 240 K C -1.162 175.513 176.600 0.124 0.000 0.983 240 K CA -0.718 55.633 56.287 0.107 0.000 0.893 240 K CB 1.487 34.025 32.500 0.063 0.000 1.066 240 K HN 0.672 nan 8.250 nan 0.000 0.450 241 I N 1.465 122.122 120.570 0.144 0.000 2.656 241 I HA 0.267 4.437 4.170 0.000 0.000 0.292 241 I C -1.063 175.151 176.117 0.162 0.000 1.144 241 I CA -0.355 61.042 61.300 0.161 0.000 1.038 241 I CB 2.265 40.397 38.000 0.220 0.000 1.244 241 I HN 0.697 nan 8.210 nan 0.000 0.420 242 T N 4.030 118.655 114.554 0.118 0.000 2.829 242 T HA 0.743 5.094 4.350 0.000 0.000 0.280 242 T C -0.880 173.885 174.700 0.107 0.000 0.999 242 T CA -0.685 61.471 62.100 0.094 0.000 0.983 242 T CB 1.787 70.677 68.868 0.038 0.000 0.968 242 T HN 0.245 nan 8.240 nan 0.000 0.446 243 V N 2.917 122.894 119.914 0.106 0.000 2.444 243 V HA 0.576 4.696 4.120 0.000 0.000 0.294 243 V C -0.064 176.074 176.094 0.073 0.000 1.022 243 V CA -0.648 61.723 62.300 0.118 0.000 0.850 243 V CB 1.919 33.814 31.823 0.120 0.000 0.992 243 V HN 1.151 nan 8.190 nan 0.000 0.426 244 T N 4.917 119.572 114.554 0.169 0.000 2.792 244 T HA 0.634 4.985 4.350 0.000 0.000 0.280 244 T C -1.217 173.760 174.700 0.462 0.000 0.990 244 T CA -0.309 61.910 62.100 0.197 0.000 0.960 244 T CB 0.838 69.787 68.868 0.135 0.000 0.939 244 T HN 0.379 nan 8.240 nan 0.000 0.439 245 Y N 2.450 122.869 120.300 0.198 0.000 2.364 245 Y HA 0.620 5.171 4.550 0.000 0.000 0.340 245 Y C 0.282 176.329 175.900 0.244 0.000 0.975 245 Y CA -1.513 56.732 58.100 0.242 0.000 1.089 245 Y CB 1.842 40.477 38.460 0.292 0.000 1.192 245 Y HN 0.575 nan 8.280 nan 0.000 0.454 246 Q N 3.475 123.481 119.800 0.345 0.000 2.418 246 Q HA 0.656 4.996 4.340 0.000 0.000 0.282 246 Q C -1.596 174.508 176.000 0.173 0.000 1.044 246 Q CA -1.127 54.811 55.803 0.225 0.000 0.813 246 Q CB 2.738 31.563 28.738 0.145 0.000 1.428 246 Q HN 0.872 nan 8.270 nan 0.000 0.402 247 R N 0.922 121.461 120.500 0.064 0.000 2.621 247 R HA 0.553 4.893 4.340 0.000 0.000 0.292 247 R C -1.193 175.029 176.300 -0.131 0.000 0.969 247 R CA -0.833 55.219 56.100 -0.081 0.000 0.887 247 R CB 2.000 32.253 30.300 -0.078 0.000 1.180 247 R HN 0.446 nan 8.270 nan 0.000 0.450 248 E N 3.857 123.940 120.200 -0.196 0.000 2.133 248 E HA 0.275 4.625 4.350 0.000 0.000 0.274 248 E C -0.770 175.699 176.600 -0.218 0.000 0.930 248 E CA -0.610 55.695 56.400 -0.158 0.000 0.770 248 E CB 1.979 31.597 29.700 -0.137 0.000 1.104 248 E HN 0.427 nan 8.360 nan 0.000 0.403 249 M N 2.421 121.938 119.600 -0.139 0.000 2.268 249 M HA 0.284 4.764 4.480 0.000 0.000 0.344 249 M C -0.812 175.450 176.300 -0.064 0.000 1.106 249 M CA -0.743 54.484 55.300 -0.122 0.000 1.010 249 M CB 1.353 33.950 32.600 -0.004 0.000 1.649 249 M HN 0.256 nan 8.290 nan 0.000 0.443 250 D N 2.431 122.660 120.400 -0.285 0.000 2.163 250 D HA 0.425 5.065 4.640 0.000 0.000 0.248 250 D C -1.165 175.211 176.300 0.127 0.000 1.035 250 D CA -0.439 53.490 54.000 -0.118 0.000 0.872 250 D CB 1.743 42.329 40.800 -0.356 0.000 1.183 250 D HN 0.298 nan 8.370 nan 0.000 0.445 251 L N 3.390 124.716 121.223 0.173 0.000 2.259 251 L HA 0.292 4.632 4.340 0.000 0.000 0.288 251 L C -1.539 175.443 176.870 0.187 0.000 1.051 251 L CA -0.603 54.159 54.840 -0.130 0.000 0.824 251 L CB 0.048 41.775 42.059 -0.554 0.000 1.206 251 L HN 0.269 nan 8.230 nan 0.000 0.429 252 Y N 5.244 125.642 120.300 0.163 0.000 2.335 252 Y HA 0.529 5.079 4.550 0.000 0.000 0.339 252 Y C -0.419 175.574 175.900 0.156 0.000 0.987 252 Y CA -0.338 57.920 58.100 0.263 0.000 1.140 252 Y CB 0.847 39.537 38.460 0.383 0.000 1.173 252 Y HN 0.741 nan 8.280 nan 0.000 0.486 253 Q N 7.099 126.664 119.800 -0.392 0.000 2.397 253 Q HA 0.706 5.046 4.340 0.000 0.000 0.275 253 Q C -1.444 174.347 176.000 -0.348 0.000 1.090 253 Q CA -1.145 54.500 55.803 -0.263 0.000 0.809 253 Q CB 2.854 31.553 28.738 -0.064 0.000 1.362 253 Q HN 0.769 nan 8.270 nan 0.000 0.431 254 I N -1.561 118.861 120.570 -0.246 0.000 2.740 254 I HA 0.800 4.970 4.170 0.000 0.000 0.303 254 I C -1.010 175.199 176.117 0.154 0.000 1.044 254 I CA -1.134 60.091 61.300 -0.125 0.000 1.064 254 I CB 2.422 40.215 38.000 -0.345 0.000 1.249 254 I HN 0.810 nan 8.210 nan 0.000 0.433 255 R N 4.800 125.530 120.500 0.383 0.000 2.584 255 R HA 0.295 4.635 4.340 0.000 0.000 0.276 255 R C -2.214 174.191 176.300 0.175 0.000 1.046 255 R CA -0.664 55.676 56.100 0.399 0.000 0.906 255 R CB 2.263 32.778 30.300 0.358 0.000 1.215 255 R HN 0.928 nan 8.270 nan 0.000 0.449 256 W N 6.685 127.714 121.300 -0.452 0.000 2.361 256 W HA 0.159 4.819 4.660 0.000 0.000 0.309 256 W C -0.421 175.770 176.519 -0.547 0.000 1.122 256 W CA -0.449 56.319 57.345 -0.960 0.000 1.208 256 W CB 1.240 29.870 29.460 -1.383 0.000 1.246 256 W HN 0.802 nan 8.180 nan 0.000 0.490 257 N N 3.733 121.772 118.700 -1.101 0.000 2.204 257 N HA 0.151 4.891 4.740 0.000 0.000 0.219 257 N C 0.975 175.817 175.510 -1.113 0.000 1.151 257 N CA 0.442 52.980 53.050 -0.855 0.000 0.867 257 N CB 0.514 38.586 38.487 -0.692 0.000 1.043 257 N HN 0.754 nan 8.380 nan 0.000 0.516 258 G N -0.397 107.271 108.800 -1.887 0.000 2.232 258 G HA2 -0.277 3.683 3.960 0.000 0.000 0.226 258 G HA3 -0.277 3.683 3.960 0.000 0.000 0.226 258 G C 0.289 174.132 174.900 -1.762 0.000 0.996 258 G CA 0.374 44.564 45.100 -1.517 0.000 0.626 258 G HN 0.326 nan 8.290 nan 0.000 0.509 259 F N -0.608 118.475 119.950 -1.446 0.000 2.581 259 F HA 0.489 5.016 4.527 0.000 0.000 0.278 259 F C 0.823 176.117 175.800 -0.844 0.000 1.000 259 F CA 0.400 57.878 58.000 -0.870 0.000 1.230 259 F CB 0.233 38.929 39.000 -0.506 0.000 1.008 259 F HN 0.409 nan 8.300 nan 0.000 0.695 260 Y N -3.486 116.303 120.300 -0.851 0.000 2.705 260 Y HA 0.580 5.131 4.550 0.000 0.000 0.332 260 Y C -1.576 174.133 175.900 -0.318 0.000 1.221 260 Y CA -2.817 55.084 58.100 -0.332 0.000 1.059 260 Y CB 0.170 38.689 38.460 0.099 0.000 1.298 260 Y HN -0.087 nan 8.280 nan 0.000 0.459 261 W N 1.183 122.770 121.300 0.477 0.000 2.496 261 W HA 0.816 5.476 4.660 0.000 0.000 0.327 261 W C -0.443 176.279 176.519 0.339 0.000 1.086 261 W CA -0.434 57.106 57.345 0.326 0.000 1.222 261 W CB 2.074 31.642 29.460 0.179 0.000 1.304 261 W HN 0.812 nan 8.180 nan 0.000 0.547 262 A N 1.806 124.888 122.820 0.436 0.000 2.475 262 A HA 0.880 5.200 4.320 0.000 0.000 0.301 262 A C -0.520 177.127 177.584 0.106 0.000 1.059 262 A CA -0.644 51.541 52.037 0.246 0.000 0.710 262 A CB 1.132 20.265 19.000 0.221 0.000 1.288 262 A HN 0.741 nan 8.150 nan 0.000 0.408 263 G N -0.469 108.315 108.800 -0.027 0.000 2.454 263 G HA2 0.814 4.774 3.960 0.000 0.000 0.329 263 G HA3 0.814 4.774 3.960 0.000 0.000 0.329 263 G C -0.561 174.256 174.900 -0.138 0.000 1.177 263 G CA -0.088 44.922 45.100 -0.149 0.000 0.951 263 G HN 1.842 nan 8.290 nan 0.000 0.485 264 A N 0.516 123.202 122.820 -0.223 0.000 2.427 264 A HA 0.687 5.007 4.320 0.000 0.000 0.298 264 A C -1.045 176.503 177.584 -0.059 0.000 1.036 264 A CA -0.766 51.231 52.037 -0.066 0.000 0.701 264 A CB 1.870 20.855 19.000 -0.026 0.000 1.250 264 A HN 0.648 nan 8.150 nan 0.000 0.412 265 N N 0.980 119.732 118.700 0.086 0.000 2.479 265 N HA 0.528 5.268 4.740 0.000 0.000 0.261 265 N C -1.839 173.740 175.510 0.115 0.000 0.979 265 N CA -0.198 53.014 53.050 0.269 0.000 0.930 265 N CB 0.438 39.206 38.487 0.468 0.000 1.172 265 N HN 0.481 nan 8.380 nan 0.000 0.499 266 Y N 2.135 122.515 120.300 0.132 0.000 2.452 266 Y HA 0.206 4.756 4.550 0.000 0.000 0.348 266 Y C 0.843 176.858 175.900 0.192 0.000 0.985 266 Y CA -0.380 57.801 58.100 0.135 0.000 1.214 266 Y CB 0.688 39.140 38.460 -0.013 0.000 1.136 266 Y HN 0.312 nan 8.280 nan 0.000 0.523 267 K N 3.758 124.322 120.400 0.273 0.000 2.379 267 K HA -0.017 4.303 4.320 0.000 0.000 0.284 267 K C 0.440 177.144 176.600 0.174 0.000 1.044 267 K CA 0.169 56.557 56.287 0.170 0.000 0.974 267 K CB 0.062 32.629 32.500 0.111 0.000 0.962 267 K HN 0.897 nan 8.250 nan 0.000 0.474 268 N N 4.010 122.765 118.700 0.092 0.000 2.714 268 N HA -0.230 4.510 4.740 0.000 0.000 0.253 268 N C -0.232 175.353 175.510 0.125 0.000 1.024 268 N CA -0.013 53.072 53.050 0.059 0.000 0.726 268 N CB -0.510 37.985 38.487 0.014 0.000 0.908 268 N HN 0.579 nan 8.380 nan 0.000 0.542 269 F N 0.536 120.527 119.950 0.070 0.000 2.367 269 F HA 0.190 4.718 4.527 0.000 0.000 0.298 269 F C 0.931 176.770 175.800 0.065 0.000 1.094 269 F CA 1.026 59.086 58.000 0.100 0.000 1.409 269 F CB 0.341 39.437 39.000 0.160 0.000 1.064 269 F HN 0.071 nan 8.300 nan 0.000 0.528 270 K N -0.175 120.300 120.400 0.124 0.000 2.468 270 K HA 0.427 4.747 4.320 0.000 0.000 0.252 270 K C -1.104 175.454 176.600 -0.069 0.000 0.932 270 K CA -0.600 55.677 56.287 -0.017 0.000 0.794 270 K CB 2.228 34.701 32.500 -0.045 0.000 1.241 270 K HN -0.253 nan 8.250 nan 0.000 0.428 271 T N 2.401 116.885 114.554 -0.116 0.000 2.861 271 T HA 0.462 4.812 4.350 0.000 0.000 0.287 271 T C -0.807 173.761 174.700 -0.220 0.000 1.003 271 T CA -1.019 61.004 62.100 -0.129 0.000 0.977 271 T CB 1.210 70.028 68.868 -0.083 0.000 0.996 271 T HN 0.239 nan 8.240 nan 0.000 0.448 272 R N 2.067 122.404 120.500 -0.271 0.000 2.476 272 R HA 0.658 4.999 4.340 0.000 0.000 0.305 272 R C -0.916 175.270 176.300 -0.191 0.000 0.965 272 R CA -0.656 55.112 56.100 -0.554 0.000 0.867 272 R CB 1.705 31.513 30.300 -0.819 0.000 1.176 272 R HN 0.651 nan 8.270 nan 0.000 0.447 273 T N 2.830 117.384 114.554 0.001 0.000 2.861 273 T HA 0.514 4.864 4.350 0.000 0.000 0.287 273 T C -1.206 173.788 174.700 0.490 0.000 1.003 273 T CA -0.474 61.770 62.100 0.241 0.000 0.977 273 T CB 1.273 70.234 68.868 0.155 0.000 0.996 273 T HN 0.329 nan 8.240 nan 0.000 0.448 274 F N 3.209 123.319 119.950 0.266 0.000 2.507 274 F HA 0.630 5.157 4.527 0.000 0.000 0.328 274 F C -0.417 175.456 175.800 0.122 0.000 1.136 274 F CA -1.093 57.029 58.000 0.205 0.000 0.930 274 F CB 1.229 40.347 39.000 0.196 0.000 1.166 274 F HN 0.364 nan 8.300 nan 0.000 0.436 275 K N 4.712 124.863 120.400 -0.415 0.000 2.376 275 K HA 0.621 4.942 4.320 0.000 0.000 0.257 275 K C -1.119 175.156 176.600 -0.543 0.000 0.939 275 K CA -0.508 55.566 56.287 -0.354 0.000 0.809 275 K CB 1.333 33.753 32.500 -0.135 0.000 1.121 275 K HN 0.705 nan 8.250 nan 0.000 0.425 276 S N 1.745 117.205 115.700 -0.401 0.000 2.578 276 S HA 0.543 5.013 4.470 0.000 0.000 0.301 276 S C -0.650 173.855 174.600 -0.158 0.000 1.091 276 S CA -0.598 57.404 58.200 -0.330 0.000 1.032 276 S CB 1.838 64.939 63.200 -0.165 0.000 1.064 276 S HN 0.452 nan 8.310 nan 0.000 0.508 277 T N 2.682 117.080 114.554 -0.260 0.000 2.840 277 T HA 0.532 4.882 4.350 0.000 0.000 0.287 277 T C -1.573 172.958 174.700 -0.283 0.000 0.991 277 T CA -0.179 61.836 62.100 -0.141 0.000 0.964 277 T CB 0.311 69.111 68.868 -0.114 0.000 0.954 277 T HN 0.608 nan 8.240 nan 0.000 0.438 278 Y N 1.164 121.469 120.300 0.008 0.000 2.524 278 Y HA 0.508 5.058 4.550 0.000 0.000 0.344 278 Y C 0.441 176.327 175.900 -0.022 0.000 1.012 278 Y CA -1.174 56.918 58.100 -0.013 0.000 1.068 278 Y CB 1.591 40.050 38.460 -0.001 0.000 1.249 278 Y HN 0.548 nan 8.280 nan 0.000 0.468 279 E N 3.039 123.300 120.200 0.101 0.000 2.133 279 E HA 0.439 4.789 4.350 0.000 0.000 0.274 279 E C -1.412 175.193 176.600 0.008 0.000 0.930 279 E CA -0.417 56.016 56.400 0.055 0.000 0.770 279 E CB 0.756 30.470 29.700 0.023 0.000 1.104 279 E HN 0.605 nan 8.360 nan 0.000 0.403 280 I N 3.796 124.371 120.570 0.008 0.000 2.342 280 I HA 0.111 4.281 4.170 0.000 0.000 0.291 280 I C -0.022 176.072 176.117 -0.038 0.000 1.010 280 I CA -0.397 60.836 61.300 -0.111 0.000 1.308 280 I CB 1.070 38.947 38.000 -0.205 0.000 1.400 280 I HN 0.464 nan 8.210 nan 0.000 0.488 281 D N 6.269 126.591 120.400 -0.131 0.000 2.473 281 D HA 0.122 4.762 4.640 0.000 0.000 0.226 281 D C 0.381 176.537 176.300 -0.240 0.000 1.089 281 D CA -0.450 53.485 54.000 -0.108 0.000 0.883 281 D CB 0.592 41.290 40.800 -0.170 0.000 1.029 281 D HN 0.370 nan 8.370 nan 0.000 0.517 282 W N 2.221 123.428 121.300 -0.155 0.000 2.465 282 W HA -0.003 4.657 4.660 0.000 0.000 0.268 282 W C 2.171 178.389 176.519 -0.501 0.000 1.242 282 W CA 0.326 57.547 57.345 -0.207 0.000 1.248 282 W CB 0.044 29.481 29.460 -0.037 0.000 1.118 282 W HN 0.521 nan 8.180 nan 0.000 0.587 283 E N 0.330 120.375 120.200 -0.257 0.000 2.076 283 E HA -0.146 4.204 4.350 0.000 0.000 0.190 283 E C 1.461 177.603 176.600 -0.764 0.000 0.979 283 E CA 1.096 57.255 56.400 -0.402 0.000 0.807 283 E CB -0.217 29.349 29.700 -0.223 0.000 0.761 283 E HN 0.137 nan 8.360 nan 0.000 0.454 284 N N 0.299 118.578 118.700 -0.703 0.000 2.280 284 N HA -0.012 4.728 4.740 0.000 0.000 0.192 284 N C -0.676 174.334 175.510 -0.833 0.000 1.109 284 N CA 0.284 52.925 53.050 -0.681 0.000 0.855 284 N CB 0.362 38.644 38.487 -0.342 0.000 0.974 284 N HN 0.254 nan 8.380 nan 0.000 0.482 285 H N -0.448 118.108 119.070 -0.858 0.000 2.713 285 H HA -0.152 4.404 4.556 0.000 0.000 0.311 285 H C -0.289 174.534 175.328 -0.842 0.000 1.175 285 H CA 0.885 56.046 56.048 -1.478 0.000 1.143 285 H CB -1.961 27.131 29.762 -1.116 0.000 1.434 285 H HN 0.357 nan 8.280 nan 0.000 0.418 286 K N -0.046 120.036 120.400 -0.530 0.000 2.433 286 K HA 0.736 5.056 4.320 0.000 0.000 0.252 286 K C 0.124 176.599 176.600 -0.209 0.000 1.015 286 K CA -0.610 55.540 56.287 -0.228 0.000 0.860 286 K CB 3.236 35.631 32.500 -0.176 0.000 1.359 286 K HN 0.058 nan 8.250 nan 0.000 0.452 287 V N -1.962 117.833 119.914 -0.198 0.000 2.962 287 V HA 0.686 4.807 4.120 0.000 0.000 0.313 287 V C -1.278 174.788 176.094 -0.046 0.000 1.099 287 V CA -0.807 61.349 62.300 -0.240 0.000 0.971 287 V CB 1.905 33.325 31.823 -0.673 0.000 1.028 287 V HN 0.757 nan 8.190 nan 0.000 0.430 288 K N 2.894 123.324 120.400 0.050 0.000 2.482 288 K HA 0.582 4.902 4.320 0.000 0.000 0.251 288 K C -1.662 174.968 176.600 0.051 0.000 0.936 288 K CA -0.884 55.439 56.287 0.060 0.000 0.791 288 K CB 2.289 34.787 32.500 -0.004 0.000 1.213 288 K HN 0.887 nan 8.250 nan 0.000 0.428 289 L N 5.927 127.124 121.223 -0.044 0.000 2.410 289 L HA 0.166 4.506 4.340 0.000 0.000 0.273 289 L C 0.121 176.844 176.870 -0.245 0.000 1.144 289 L CA 0.457 55.069 54.840 -0.380 0.000 0.863 289 L CB 0.446 42.315 42.059 -0.318 0.000 1.140 289 L HN 0.853 nan 8.230 nan 0.000 0.463 290 L N 2.846 123.899 121.223 -0.283 0.000 2.425 290 L HA 0.409 4.749 4.340 0.000 0.000 0.215 290 L C -0.103 176.672 176.870 -0.159 0.000 1.065 290 L CA 0.115 54.856 54.840 -0.164 0.000 0.842 290 L CB 0.143 42.133 42.059 -0.115 0.000 1.033 290 L HN 0.706 nan 8.230 nan 0.000 0.474 291 D N -1.169 119.100 120.400 -0.219 0.000 2.728 291 D HA 0.282 4.922 4.640 0.000 0.000 0.249 291 D C -1.089 175.080 176.300 -0.219 0.000 1.225 291 D CA -0.254 53.643 54.000 -0.171 0.000 0.748 291 D CB 1.646 42.371 40.800 -0.124 0.000 1.326 291 D HN -0.028 nan 8.370 nan 0.000 0.426 292 T N -0.427 114.027 114.554 -0.166 0.000 2.909 292 T HA 0.731 5.082 4.350 0.000 0.000 0.299 292 T C -1.000 173.623 174.700 -0.129 0.000 1.073 292 T CA -0.926 61.042 62.100 -0.219 0.000 0.999 292 T CB 1.857 70.659 68.868 -0.111 0.000 1.098 292 T HN 0.400 nan 8.240 nan 0.000 0.477 293 K N 1.660 121.958 120.400 -0.170 0.000 2.535 293 K HA 0.344 4.664 4.320 0.000 0.000 0.250 293 K C -1.232 175.415 176.600 0.080 0.000 0.948 293 K CA -0.444 55.824 56.287 -0.033 0.000 0.796 293 K CB 1.930 34.406 32.500 -0.040 0.000 1.216 293 K HN 0.795 nan 8.250 nan 0.000 0.432 294 E N 2.163 122.451 120.200 0.148 0.000 2.156 294 E HA 0.244 4.595 4.350 0.000 0.000 0.279 294 E C -0.833 175.940 176.600 0.289 0.000 0.965 294 E CA -0.640 55.911 56.400 0.251 0.000 0.789 294 E CB 1.812 31.451 29.700 -0.101 0.000 1.098 294 E HN 0.608 nan 8.360 nan 0.000 0.397 295 T N 0.268 115.080 114.554 0.429 0.000 2.900 295 T HA 0.514 4.864 4.350 0.000 0.000 0.295 295 T C -0.368 174.473 174.700 0.235 0.000 1.044 295 T CA -1.043 61.220 62.100 0.271 0.000 0.995 295 T CB 1.910 70.865 68.868 0.144 0.000 1.072 295 T HN 0.304 nan 8.240 nan 0.000 0.473 296 E N 1.347 121.628 120.200 0.135 0.000 2.312 296 E HA 0.435 4.785 4.350 0.000 0.000 0.267 296 E C -0.984 175.601 176.600 -0.024 0.000 0.894 296 E CA -1.019 55.379 56.400 -0.002 0.000 0.773 296 E CB 2.253 31.974 29.700 0.034 0.000 1.241 296 E HN 0.643 nan 8.360 nan 0.000 0.432 297 N N 2.098 120.753 118.700 -0.075 0.000 2.295 297 N HA 0.268 5.008 4.740 0.000 0.000 0.293 297 N C -1.656 173.788 175.510 -0.110 0.000 1.040 297 N CA -0.417 52.586 53.050 -0.077 0.000 0.840 297 N CB 1.124 39.567 38.487 -0.073 0.000 1.468 297 N HN 0.425 nan 8.380 nan 0.000 0.478 298 N N 2.732 121.359 118.700 -0.123 0.000 2.519 298 N HA 0.210 4.950 4.740 0.000 0.000 0.286 298 N C -0.826 174.535 175.510 -0.249 0.000 1.079 298 N CA -0.408 52.547 53.050 -0.160 0.000 0.878 298 N CB 2.279 40.709 38.487 -0.096 0.000 1.375 298 N HN 0.455 nan 8.380 nan 0.000 0.514 299 K N 0.000 120.098 120.400 -0.503 0.000 2.780 299 K HA 0.000 4.320 4.320 0.000 0.000 0.191 299 K CA 0.000 55.885 56.287 -0.670 0.000 0.838 299 K CB 0.000 31.869 32.500 -1.051 0.000 1.064 299 K HN 0.000 nan 8.250 nan 0.000 0.543