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 2be3_1_B DATA FIRST_RESID 2 DATA SEQUENCE TLEWEEFLDP YIQAVGELKI KLRGIRKQYR KQNKHSPIEF VTGRVKPIES DATA SEQUENCE IKEKXAXXXX XXXXXXHDLQ DIAGLRVXVQ FVDDVKEVVD ILHKRQDXRI DATA SEQUENCE IQERDYITHR KASGYRSYHV VVEYTVDTIN GAKTILAEIQ IRTLAXNFWA DATA SEQUENCE TIEHSLNYKY QXDFPDEIKK RLEITARIAH QLDEEXGEIR DDIQEAQALF 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.811 174.700 0.185 0.000 1.109 2 T CA 0.000 62.205 62.100 0.174 0.000 1.349 2 T CB 0.000 68.995 68.868 0.212 0.000 0.612 3 L N 0.681 121.985 121.223 0.135 0.000 2.156 3 L HA 0.109 4.448 4.340 -0.002 0.000 0.208 3 L C 2.079 179.019 176.870 0.116 0.000 1.095 3 L CA 1.969 56.875 54.840 0.110 0.000 0.770 3 L CB -1.056 41.047 42.059 0.072 0.000 0.914 3 L HN 0.881 nan 8.230 nan 0.000 0.439 4 E N -0.817 119.448 120.200 0.108 0.000 2.106 4 E HA -0.238 4.110 4.350 -0.002 0.000 0.192 4 E C 1.874 178.474 176.600 -0.000 0.000 0.984 4 E CA 1.822 58.234 56.400 0.020 0.000 0.806 4 E CB -0.220 29.447 29.700 -0.055 0.000 0.750 4 E HN 0.542 nan 8.360 nan 0.000 0.458 5 W N 1.537 122.885 121.300 0.080 0.000 2.436 5 W HA -0.061 4.597 4.660 -0.004 0.000 0.284 5 W C 2.305 178.920 176.519 0.159 0.000 1.225 5 W CA 0.700 58.118 57.345 0.121 0.000 1.271 5 W CB 0.087 29.587 29.460 0.068 0.000 1.114 5 W HN 0.111 nan 8.180 nan 0.000 0.559 6 E N 0.962 121.354 120.200 0.321 0.000 2.058 6 E HA -0.260 4.089 4.350 -0.002 0.000 0.194 6 E C 1.689 178.392 176.600 0.172 0.000 0.997 6 E CA 1.697 58.224 56.400 0.211 0.000 0.801 6 E CB -0.132 29.655 29.700 0.145 0.000 0.746 6 E HN 0.390 nan 8.360 nan 0.000 0.450 7 E N -0.325 119.963 120.200 0.147 0.000 2.051 7 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 7 E C 1.981 178.661 176.600 0.132 0.000 0.991 7 E CA 1.161 57.626 56.400 0.108 0.000 0.799 7 E CB -0.325 29.422 29.700 0.078 0.000 0.748 7 E HN 0.304 nan 8.360 nan 0.000 0.449 8 F N 1.199 121.160 119.950 0.019 0.000 2.234 8 F HA -0.099 4.427 4.527 -0.001 0.000 0.299 8 F C 1.816 177.726 175.800 0.183 0.000 1.087 8 F CA 1.096 59.114 58.000 0.030 0.000 1.340 8 F CB 0.083 39.001 39.000 -0.137 0.000 1.031 8 F HN -0.108 nan 8.300 nan 0.000 0.500 9 L N -0.479 120.841 121.223 0.162 0.000 2.509 9 L HA -0.035 4.303 4.340 -0.002 0.000 0.222 9 L C 1.869 178.819 176.870 0.133 0.000 1.123 9 L CA 0.189 55.123 54.840 0.157 0.000 0.856 9 L CB -0.691 41.519 42.059 0.251 0.000 0.985 9 L HN -0.010 nan 8.230 nan 0.000 0.456 10 D N 1.025 121.470 120.400 0.074 0.000 2.160 10 D HA -0.193 4.446 4.640 -0.002 0.000 0.189 10 D C -0.521 175.773 176.300 -0.011 0.000 1.003 10 D CA 1.841 55.862 54.000 0.035 0.000 0.846 10 D CB -1.175 39.636 40.800 0.018 0.000 0.949 10 D HN 0.227 nan 8.370 nan 0.000 0.446 11 P HA -0.157 nan 4.420 nan 0.000 0.216 11 P C 1.329 178.488 177.300 -0.235 0.000 1.150 11 P CA 1.328 64.304 63.100 -0.206 0.000 0.837 11 P CB -0.307 31.182 31.700 -0.351 0.000 0.786 12 Y N -0.172 120.062 120.300 -0.110 0.000 2.242 12 Y HA -0.101 4.448 4.550 -0.002 0.000 0.291 12 Y C 2.693 178.571 175.900 -0.036 0.000 1.137 12 Y CA 0.752 58.806 58.100 -0.076 0.000 1.181 12 Y CB -1.369 37.026 38.460 -0.108 0.000 0.989 12 Y HN -0.172 nan 8.280 nan 0.000 0.527 13 I N -0.047 120.597 120.570 0.123 0.000 2.179 13 I HA -0.336 3.832 4.170 -0.002 0.000 0.242 13 I C 2.652 178.794 176.117 0.042 0.000 1.088 13 I CA 1.618 62.961 61.300 0.072 0.000 1.357 13 I CB -0.438 37.602 38.000 0.066 0.000 1.051 13 I HN 0.266 nan 8.210 nan 0.000 0.409 14 Q N 0.967 120.784 119.800 0.028 0.000 2.135 14 Q HA -0.246 4.092 4.340 -0.002 0.000 0.204 14 Q C 2.287 178.314 176.000 0.046 0.000 0.981 14 Q CA 1.960 57.780 55.803 0.027 0.000 0.856 14 Q CB -0.087 28.659 28.738 0.013 0.000 0.902 14 Q HN 0.567 nan 8.270 nan 0.000 0.425 15 A N -0.165 122.681 122.820 0.045 0.000 1.873 15 A HA -0.108 4.211 4.320 -0.002 0.000 0.215 15 A C 2.211 179.749 177.584 -0.076 0.000 1.186 15 A CA 1.360 53.426 52.037 0.048 0.000 0.616 15 A CB -0.737 18.299 19.000 0.060 0.000 0.823 15 A HN 0.293 nan 8.150 nan 0.000 0.442 16 V N 0.202 120.096 119.914 -0.033 0.000 2.287 16 V HA -0.245 3.874 4.120 -0.002 0.000 0.248 16 V C 2.852 178.925 176.094 -0.035 0.000 1.053 16 V CA 2.103 64.378 62.300 -0.042 0.000 1.027 16 V CB -1.616 30.206 31.823 -0.002 0.000 0.646 16 V HN 0.616 nan 8.190 nan 0.000 0.447 17 G N -0.595 108.202 108.800 -0.005 0.000 2.491 17 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.218 17 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.218 17 G C 1.475 176.376 174.900 0.001 0.000 1.180 17 G CA 1.144 46.247 45.100 0.004 0.000 0.774 17 G HN 0.592 nan 8.290 nan 0.000 0.562 18 E N -0.132 120.073 120.200 0.009 0.000 2.072 18 E HA 0.019 4.368 4.350 -0.002 0.000 0.191 18 E C 2.641 179.225 176.600 -0.026 0.000 0.985 18 E CA 0.399 56.818 56.400 0.031 0.000 0.801 18 E CB -0.158 29.622 29.700 0.134 0.000 0.750 18 E HN 0.378 nan 8.360 nan 0.000 0.452 19 L N 0.885 122.025 121.223 -0.138 0.000 2.056 19 L HA -0.183 4.155 4.340 -0.002 0.000 0.207 19 L C 2.393 179.212 176.870 -0.086 0.000 1.078 19 L CA 1.125 55.851 54.840 -0.191 0.000 0.749 19 L CB -0.193 41.664 42.059 -0.336 0.000 0.901 19 L HN 0.030 nan 8.230 nan 0.000 0.433 20 K N -0.087 120.280 120.400 -0.055 0.000 2.020 20 K HA -0.219 4.100 4.320 -0.002 0.000 0.212 20 K C 1.986 178.585 176.600 -0.001 0.000 1.050 20 K CA 1.463 57.740 56.287 -0.017 0.000 0.929 20 K CB -0.126 32.373 32.500 -0.002 0.000 0.714 20 K HN 0.093 nan 8.250 nan 0.000 0.443 21 I N 1.664 122.236 120.570 0.004 0.000 2.179 21 I HA -0.266 3.902 4.170 -0.002 0.000 0.242 21 I C 1.918 178.045 176.117 0.017 0.000 1.088 21 I CA 1.644 62.953 61.300 0.015 0.000 1.357 21 I CB -0.980 37.032 38.000 0.020 0.000 1.051 21 I HN 0.146 nan 8.210 nan 0.000 0.409 22 K N 0.474 120.881 120.400 0.012 0.000 2.032 22 K HA -0.133 4.185 4.320 -0.002 0.000 0.209 22 K C 2.186 178.797 176.600 0.018 0.000 1.048 22 K CA 1.248 57.547 56.287 0.020 0.000 0.927 22 K CB -0.288 32.228 32.500 0.027 0.000 0.712 22 K HN 0.247 nan 8.250 nan 0.000 0.441 23 L N 0.280 121.505 121.223 0.004 0.000 2.109 23 L HA -0.106 4.233 4.340 -0.002 0.000 0.207 23 L C 2.375 179.259 176.870 0.023 0.000 1.086 23 L CA 1.004 55.849 54.840 0.009 0.000 0.760 23 L CB -0.276 41.775 42.059 -0.012 0.000 0.910 23 L HN 0.092 nan 8.230 nan 0.000 0.437 24 R N 0.008 120.524 120.500 0.026 0.000 2.127 24 R HA -0.121 4.218 4.340 -0.002 0.000 0.238 24 R C 2.269 178.596 176.300 0.045 0.000 1.134 24 R CA 1.229 57.353 56.100 0.040 0.000 0.975 24 R CB -0.558 29.767 30.300 0.042 0.000 0.865 24 R HN 0.431 nan 8.270 nan 0.000 0.447 25 G N 0.330 109.154 108.800 0.041 0.000 2.511 25 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.217 25 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.217 25 G C 1.352 176.286 174.900 0.056 0.000 1.133 25 G CA 0.072 45.197 45.100 0.042 0.000 0.792 25 G HN 0.146 nan 8.290 nan 0.000 0.539 26 I N 0.237 120.850 120.570 0.073 0.000 2.127 26 I HA -0.213 3.956 4.170 -0.002 0.000 0.241 26 I C 2.819 179.059 176.117 0.205 0.000 1.075 26 I CA 1.477 62.854 61.300 0.128 0.000 1.334 26 I CB -0.189 37.893 38.000 0.137 0.000 1.040 26 I HN 0.141 nan 8.210 nan 0.000 0.405 27 R N 1.604 122.185 120.500 0.135 0.000 2.083 27 R HA -0.209 4.130 4.340 -0.002 0.000 0.237 27 R C 2.248 178.623 176.300 0.126 0.000 1.137 27 R CA 1.719 57.889 56.100 0.117 0.000 0.951 27 R CB -0.131 30.200 30.300 0.051 0.000 0.851 27 R HN 0.280 nan 8.270 nan 0.000 0.434 28 K N 0.188 120.639 120.400 0.084 0.000 2.152 28 K HA -0.195 4.123 4.320 -0.002 0.000 0.206 28 K C 2.218 178.852 176.600 0.057 0.000 1.048 28 K CA 1.618 57.942 56.287 0.062 0.000 0.933 28 K CB -0.109 32.416 32.500 0.041 0.000 0.721 28 K HN 0.456 nan 8.250 nan 0.000 0.447 29 Q N -0.418 119.413 119.800 0.052 0.000 2.172 29 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 29 Q C 1.664 177.635 176.000 -0.048 0.000 0.964 29 Q CA 1.254 57.047 55.803 -0.017 0.000 0.855 29 Q CB -0.023 28.675 28.738 -0.067 0.000 0.918 29 Q HN 0.383 nan 8.270 nan 0.000 0.444 30 Y N 0.259 120.556 120.300 -0.006 0.000 2.220 30 Y HA -0.100 4.448 4.550 -0.002 0.000 0.291 30 Y C 2.346 178.247 175.900 0.001 0.000 1.129 30 Y CA 1.065 59.161 58.100 -0.006 0.000 1.161 30 Y CB 0.195 38.639 38.460 -0.026 0.000 0.997 30 Y HN -0.020 nan 8.280 nan 0.000 0.522 31 R N 0.110 120.705 120.500 0.158 0.000 2.075 31 R HA -0.161 4.178 4.340 -0.002 0.000 0.232 31 R C 2.212 178.549 176.300 0.061 0.000 1.126 31 R CA 1.350 57.507 56.100 0.095 0.000 0.963 31 R CB -0.297 30.045 30.300 0.071 0.000 0.858 31 R HN 0.234 nan 8.270 nan 0.000 0.435 32 K N 1.113 121.538 120.400 0.043 0.000 2.147 32 K HA -0.170 4.149 4.320 -0.002 0.000 0.205 32 K C 1.215 177.823 176.600 0.013 0.000 1.049 32 K CA 1.364 57.664 56.287 0.021 0.000 0.936 32 K CB 0.163 32.668 32.500 0.009 0.000 0.722 32 K HN 0.195 nan 8.250 nan 0.000 0.446 33 Q N 0.718 120.522 119.800 0.007 0.000 2.212 33 Q HA 0.111 4.450 4.340 -0.002 0.000 0.213 33 Q C -0.905 175.112 176.000 0.027 0.000 0.874 33 Q CA -0.290 55.512 55.803 -0.003 0.000 0.965 33 Q CB 0.403 29.113 28.738 -0.048 0.000 1.074 33 Q HN 0.237 nan 8.270 nan 0.000 0.473 34 N N 2.398 121.126 118.700 0.046 0.000 2.650 34 N HA -0.193 4.545 4.740 -0.002 0.000 0.272 34 N C -1.147 174.416 175.510 0.087 0.000 1.058 34 N CA 1.274 54.361 53.050 0.061 0.000 0.765 34 N CB -0.564 37.948 38.487 0.042 0.000 0.902 34 N HN 0.367 nan 8.380 nan 0.000 0.551 35 K N 0.114 120.596 120.400 0.137 0.000 2.512 35 K HA 0.230 4.549 4.320 -0.002 0.000 0.263 35 K C -0.475 176.257 176.600 0.220 0.000 0.966 35 K CA -0.866 55.538 56.287 0.194 0.000 0.851 35 K CB 1.578 34.236 32.500 0.264 0.000 1.395 35 K HN 0.216 nan 8.250 nan 0.000 0.440 36 H N 0.833 119.959 119.070 0.093 0.000 3.107 36 H HA 0.007 4.562 4.556 -0.002 0.000 0.301 36 H C -0.394 174.882 175.328 -0.087 0.000 0.981 36 H CA 0.715 56.779 56.048 0.027 0.000 1.443 36 H CB 0.538 30.308 29.762 0.014 0.000 1.479 36 H HN 0.387 nan 8.280 nan 0.000 0.564 37 S N 6.678 122.078 115.700 -0.500 0.000 2.481 37 S HA 0.126 4.594 4.470 -0.002 0.000 0.276 37 S C -1.323 172.722 174.600 -0.925 0.000 1.247 37 S CA -1.284 56.508 58.200 -0.681 0.000 1.053 37 S CB 0.653 63.675 63.200 -0.297 0.000 0.925 37 S HN 0.738 nan 8.310 nan 0.000 0.491 38 P HA -0.039 nan 4.420 nan 0.000 0.218 38 P C 0.170 177.288 177.300 -0.303 0.000 1.149 38 P CA 0.980 63.813 63.100 -0.444 0.000 0.817 38 P CB -0.013 31.476 31.700 -0.352 0.000 0.785 39 I N 0.364 120.758 120.570 -0.293 0.000 2.365 39 I HA 0.099 4.267 4.170 -0.002 0.000 0.291 39 I C 1.585 177.624 176.117 -0.131 0.000 1.004 39 I CA -0.318 60.879 61.300 -0.171 0.000 1.311 39 I CB 1.192 39.130 38.000 -0.102 0.000 1.401 39 I HN -0.182 nan 8.210 nan 0.000 0.491 40 E N 5.337 125.482 120.200 -0.091 0.000 2.094 40 E HA 0.149 4.498 4.350 -0.002 0.000 0.193 40 E C -0.325 176.400 176.600 0.208 0.000 0.950 40 E CA 1.045 57.473 56.400 0.047 0.000 0.842 40 E CB 0.497 30.259 29.700 0.104 0.000 0.816 40 E HN 0.553 nan 8.360 nan 0.000 0.465 41 F N -1.943 117.990 119.950 -0.027 0.000 2.741 41 F HA 0.632 5.157 4.527 -0.002 0.000 0.313 41 F C -1.102 174.694 175.800 -0.006 0.000 1.153 41 F CA -1.424 56.568 58.000 -0.013 0.000 0.931 41 F CB 0.938 39.934 39.000 -0.007 0.000 1.335 41 F HN -0.331 nan 8.300 nan 0.000 0.460 42 V N 0.956 120.935 119.914 0.108 0.000 2.789 42 V HA 0.842 4.961 4.120 -0.002 0.000 0.311 42 V C -0.502 175.653 176.094 0.101 0.000 1.073 42 V CA -0.038 62.268 62.300 0.010 0.000 0.921 42 V CB 1.896 33.728 31.823 0.015 0.000 1.009 42 V HN 1.236 nan 8.190 nan 0.000 0.426 43 T N 0.171 114.754 114.554 0.049 0.000 2.865 43 T HA 0.971 5.320 4.350 -0.002 0.000 0.294 43 T C -0.317 174.395 174.700 0.019 0.000 1.119 43 T CA -0.280 61.860 62.100 0.067 0.000 1.007 43 T CB 2.258 71.190 68.868 0.106 0.000 1.225 43 T HN 1.529 nan 8.240 nan 0.000 0.515 44 G N 0.280 109.088 108.800 0.013 0.000 2.547 44 G HA2 0.657 4.616 3.960 -0.002 0.000 0.291 44 G HA3 0.657 4.616 3.960 -0.002 0.000 0.291 44 G C -1.807 173.089 174.900 -0.006 0.000 1.471 44 G CA -0.946 44.151 45.100 -0.006 0.000 0.798 44 G HN 0.988 nan 8.290 nan 0.000 0.504 45 R N -0.742 119.750 120.500 -0.014 0.000 2.716 45 R HA 0.616 4.955 4.340 -0.002 0.000 0.271 45 R C -1.707 174.590 176.300 -0.005 0.000 1.028 45 R CA -0.612 55.482 56.100 -0.010 0.000 0.883 45 R CB 0.793 31.079 30.300 -0.024 0.000 1.250 45 R HN 0.734 nan 8.270 nan 0.000 0.465 46 V N 2.211 122.129 119.914 0.006 0.000 2.498 46 V HA 0.300 4.419 4.120 -0.002 0.000 0.279 46 V C 0.868 176.954 176.094 -0.013 0.000 1.048 46 V CA -0.766 61.539 62.300 0.008 0.000 0.967 46 V CB 0.982 32.827 31.823 0.036 0.000 0.988 46 V HN 0.561 nan 8.190 nan 0.000 0.473 47 K N 4.900 125.281 120.400 -0.032 0.000 2.491 47 K HA 0.066 4.384 4.320 -0.002 0.000 0.279 47 K C -2.303 174.282 176.600 -0.025 0.000 1.026 47 K CA -0.895 55.373 56.287 -0.030 0.000 1.070 47 K CB 0.214 32.691 32.500 -0.039 0.000 0.887 47 K HN 0.448 nan 8.250 nan 0.000 0.481 48 P HA -0.066 nan 4.420 nan 0.000 0.265 48 P C 1.205 178.443 177.300 -0.103 0.000 1.193 48 P CA -0.183 62.893 63.100 -0.040 0.000 0.765 48 P CB 0.378 32.075 31.700 -0.005 0.000 0.823 49 I N 3.128 123.585 120.570 -0.189 0.000 2.121 49 I HA -0.351 3.818 4.170 -0.002 0.000 0.243 49 I C 1.930 177.814 176.117 -0.389 0.000 1.047 49 I CA 2.330 63.367 61.300 -0.439 0.000 1.308 49 I CB -1.869 35.754 38.000 -0.629 0.000 1.015 49 I HN 0.508 nan 8.210 nan 0.000 0.410 50 E N 2.073 122.125 120.200 -0.248 0.000 2.070 50 E HA -0.217 4.132 4.350 -0.002 0.000 0.197 50 E C 2.080 178.611 176.600 -0.115 0.000 1.004 50 E CA 2.098 58.397 56.400 -0.169 0.000 0.805 50 E CB -0.749 28.888 29.700 -0.105 0.000 0.744 50 E HN 0.476 nan 8.360 nan 0.000 0.451 51 S N 0.866 116.523 115.700 -0.072 0.000 2.382 51 S HA -0.081 4.387 4.470 -0.002 0.000 0.228 51 S C 2.059 176.637 174.600 -0.036 0.000 1.027 51 S CA 1.211 59.390 58.200 -0.034 0.000 0.991 51 S CB -0.359 62.843 63.200 0.003 0.000 0.823 51 S HN 0.223 nan 8.310 nan 0.000 0.469 52 I N 1.657 122.194 120.570 -0.055 0.000 2.179 52 I HA -0.212 3.957 4.170 -0.002 0.000 0.242 52 I C 2.463 178.585 176.117 0.007 0.000 1.088 52 I CA 1.214 62.508 61.300 -0.010 0.000 1.357 52 I CB -0.335 37.679 38.000 0.024 0.000 1.051 52 I HN 0.201 nan 8.210 nan 0.000 0.409 53 K N 0.980 121.352 120.400 -0.048 0.000 2.044 53 K HA -0.245 4.074 4.320 -0.002 0.000 0.210 53 K C 1.997 178.602 176.600 0.009 0.000 1.049 53 K CA 2.167 58.450 56.287 -0.007 0.000 0.927 53 K CB -0.335 32.121 32.500 -0.072 0.000 0.713 53 K HN 0.463 nan 8.250 nan 0.000 0.443 54 E N 1.198 121.389 120.200 -0.016 0.000 2.058 54 E HA -0.118 4.231 4.350 -0.002 0.000 0.194 54 E C 0.665 177.269 176.600 0.006 0.000 0.997 54 E CA 1.088 57.482 56.400 -0.011 0.000 0.801 54 E CB -0.045 29.640 29.700 -0.025 0.000 0.746 54 E HN 0.208 nan 8.360 nan 0.000 0.450 69 D N 0.981 121.495 120.400 0.191 0.000 2.737 69 D HA -0.171 4.467 4.640 -0.002 0.000 0.233 69 D C -0.857 175.562 176.300 0.197 0.000 1.155 69 D CA 0.947 55.034 54.000 0.145 0.000 0.667 69 D CB -0.997 39.846 40.800 0.073 0.000 1.060 69 D HN 0.347 nan 8.370 nan 0.000 0.427 70 L N 1.365 122.798 121.223 0.351 0.000 2.324 70 L HA 0.275 4.614 4.340 -0.002 0.000 0.274 70 L C 1.121 178.075 176.870 0.141 0.000 1.012 70 L CA -0.301 54.685 54.840 0.243 0.000 0.859 70 L CB 1.532 43.760 42.059 0.281 0.000 1.224 70 L HN 0.004 nan 8.230 nan 0.000 0.429 71 Q N 0.903 120.765 119.800 0.103 0.000 2.389 71 Q HA -0.047 4.291 4.340 -0.002 0.000 0.204 71 Q C 0.720 176.753 176.000 0.055 0.000 0.944 71 Q CA 1.109 56.965 55.803 0.089 0.000 0.908 71 Q CB 0.496 29.283 28.738 0.081 0.000 1.002 71 Q HN 0.746 nan 8.270 nan 0.000 0.493 72 D N -1.486 118.926 120.400 0.019 0.000 2.571 72 D HA 0.037 4.676 4.640 -0.002 0.000 0.239 72 D C 1.018 177.296 176.300 -0.037 0.000 1.267 72 D CA -0.114 53.877 54.000 -0.015 0.000 0.823 72 D CB -0.101 40.672 40.800 -0.044 0.000 1.056 72 D HN 0.260 nan 8.370 nan 0.000 0.494 73 I N 1.232 121.755 120.570 -0.077 0.000 2.151 73 I HA -0.191 3.978 4.170 -0.002 0.000 0.243 73 I C 1.454 177.521 176.117 -0.084 0.000 1.080 73 I CA 1.286 62.471 61.300 -0.192 0.000 1.339 73 I CB -0.193 37.442 38.000 -0.608 0.000 1.039 73 I HN 0.079 nan 8.210 nan 0.000 0.409 74 A N 1.039 123.897 122.820 0.063 0.000 2.276 74 A HA 0.616 4.935 4.320 -0.002 0.000 0.300 74 A C 0.180 177.778 177.584 0.024 0.000 1.235 74 A CA -0.069 52.027 52.037 0.097 0.000 0.867 74 A CB 0.112 19.223 19.000 0.185 0.000 1.137 74 A HN 0.330 nan 8.150 nan 0.000 0.527 75 G N 1.435 110.230 108.800 -0.009 0.000 2.566 75 G HA2 0.588 4.547 3.960 -0.002 0.000 0.311 75 G HA3 0.588 4.547 3.960 -0.002 0.000 0.311 75 G C -1.192 173.688 174.900 -0.033 0.000 1.322 75 G CA -0.418 44.662 45.100 -0.033 0.000 0.969 75 G HN 0.604 nan 8.290 nan 0.000 0.490 76 L N 1.042 122.243 121.223 -0.036 0.000 2.370 76 L HA 0.715 5.054 4.340 -0.002 0.000 0.266 76 L C -0.115 176.744 176.870 -0.020 0.000 1.002 76 L CA -0.928 53.893 54.840 -0.032 0.000 0.818 76 L CB 2.714 44.744 42.059 -0.048 0.000 1.325 76 L HN 0.402 nan 8.230 nan 0.000 0.418 77 R N 1.127 121.614 120.500 -0.021 0.000 2.451 77 R HA 0.760 5.098 4.340 -0.002 0.000 0.307 77 R C -1.166 175.089 176.300 -0.075 0.000 0.965 77 R CA -0.349 55.737 56.100 -0.024 0.000 0.865 77 R CB 1.743 32.034 30.300 -0.015 0.000 1.174 77 R HN 0.366 nan 8.270 nan 0.000 0.455 81 Q N 0.648 120.366 119.800 -0.137 0.000 2.083 81 Q HA 0.223 4.562 4.340 -0.002 0.000 0.198 81 Q C -0.404 175.236 176.000 -0.600 0.000 0.969 81 Q CA 1.874 57.432 55.803 -0.408 0.000 0.838 81 Q CB 0.109 28.494 28.738 -0.587 0.000 0.900 81 Q HN 0.715 nan 8.270 nan 0.000 0.436 82 F N -2.128 117.838 119.950 0.026 0.000 2.577 82 F HA 0.179 4.705 4.527 -0.002 0.000 0.318 82 F C 0.979 176.771 175.800 -0.013 0.000 1.065 82 F CA -0.915 57.084 58.000 -0.002 0.000 0.929 82 F CB 1.042 40.033 39.000 -0.014 0.000 1.237 82 F HN -0.378 nan 8.300 nan 0.000 0.468 83 V N 0.559 120.580 119.914 0.178 0.000 2.332 83 V HA -0.275 3.843 4.120 -0.002 0.000 0.248 83 V C 1.505 177.638 176.094 0.065 0.000 1.055 83 V CA 2.132 64.486 62.300 0.090 0.000 1.038 83 V CB -0.407 31.456 31.823 0.066 0.000 0.651 83 V HN 0.745 nan 8.190 nan 0.000 0.450 84 D N 0.034 120.478 120.400 0.073 0.000 2.221 84 D HA -0.147 4.491 4.640 -0.002 0.000 0.204 84 D C 1.781 178.094 176.300 0.022 0.000 0.982 84 D CA 1.081 55.092 54.000 0.019 0.000 0.857 84 D CB -0.350 40.436 40.800 -0.024 0.000 0.934 84 D HN 0.464 nan 8.370 nan 0.000 0.475 85 D N -0.249 120.199 120.400 0.079 0.000 2.310 85 D HA -0.068 4.571 4.640 -0.002 0.000 0.212 85 D C 2.127 178.410 176.300 -0.029 0.000 0.965 85 D CA 0.141 54.168 54.000 0.046 0.000 0.879 85 D CB 0.140 40.995 40.800 0.091 0.000 0.921 85 D HN 0.124 nan 8.370 nan 0.000 0.510 86 V N 2.189 122.076 119.914 -0.046 0.000 2.358 86 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 86 V C 2.564 178.534 176.094 -0.206 0.000 1.047 86 V CA 1.610 63.838 62.300 -0.120 0.000 1.035 86 V CB -0.472 31.282 31.823 -0.115 0.000 0.658 86 V HN 0.312 nan 8.190 nan 0.000 0.452 87 K N 0.636 120.930 120.400 -0.178 0.000 2.217 87 K HA -0.196 4.123 4.320 -0.002 0.000 0.202 87 K C 1.872 178.400 176.600 -0.120 0.000 1.051 87 K CA 1.839 58.012 56.287 -0.190 0.000 0.952 87 K CB -0.226 32.191 32.500 -0.138 0.000 0.736 87 K HN 0.537 nan 8.250 nan 0.000 0.453 88 E N 1.008 121.163 120.200 -0.076 0.000 2.077 88 E HA -0.124 4.224 4.350 -0.002 0.000 0.193 88 E C 1.953 178.538 176.600 -0.026 0.000 0.989 88 E CA 1.182 57.560 56.400 -0.036 0.000 0.800 88 E CB 0.152 29.836 29.700 -0.027 0.000 0.746 88 E HN 0.170 nan 8.360 nan 0.000 0.452 89 V N 0.265 120.146 119.914 -0.055 0.000 2.453 89 V HA -0.197 3.921 4.120 -0.002 0.000 0.247 89 V C 2.325 178.412 176.094 -0.012 0.000 1.048 89 V CA 1.109 63.389 62.300 -0.033 0.000 1.049 89 V CB -0.125 31.664 31.823 -0.055 0.000 0.672 89 V HN 0.178 nan 8.190 nan 0.000 0.457 90 V N 0.331 120.204 119.914 -0.068 0.000 2.407 90 V HA -0.247 3.872 4.120 -0.002 0.000 0.248 90 V C 2.283 178.446 176.094 0.114 0.000 1.055 90 V CA 2.116 64.413 62.300 -0.006 0.000 1.049 90 V CB -0.688 31.026 31.823 -0.181 0.000 0.662 90 V HN 0.553 nan 8.190 nan 0.000 0.455 91 D N 0.018 120.422 120.400 0.006 0.000 2.117 91 D HA -0.110 4.528 4.640 -0.002 0.000 0.197 91 D C 2.075 178.430 176.300 0.091 0.000 0.987 91 D CA 1.255 55.259 54.000 0.006 0.000 0.829 91 D CB -0.183 40.598 40.800 -0.033 0.000 0.961 91 D HN 0.398 nan 8.370 nan 0.000 0.460 92 I N 0.699 121.319 120.570 0.084 0.000 2.208 92 I HA -0.253 3.916 4.170 -0.002 0.000 0.245 92 I C 2.405 178.584 176.117 0.102 0.000 1.097 92 I CA 0.749 62.106 61.300 0.095 0.000 1.363 92 I CB -0.129 37.934 38.000 0.106 0.000 1.051 92 I HN -0.023 nan 8.210 nan 0.000 0.413 93 L N -0.494 120.795 121.223 0.111 0.000 2.083 93 L HA -0.256 4.082 4.340 -0.002 0.000 0.209 93 L C 2.637 179.558 176.870 0.084 0.000 1.083 93 L CA 1.336 56.230 54.840 0.089 0.000 0.752 93 L CB -1.000 41.107 42.059 0.080 0.000 0.899 93 L HN 0.378 nan 8.230 nan 0.000 0.433 94 H N 0.592 119.682 119.070 0.033 0.000 2.387 94 H HA -0.144 4.410 4.556 -0.002 0.000 0.299 94 H C 1.908 177.254 175.328 0.030 0.000 1.090 94 H CA 1.371 57.439 56.048 0.033 0.000 1.332 94 H CB 0.139 29.918 29.762 0.028 0.000 1.386 94 H HN 0.343 nan 8.280 nan 0.000 0.516 95 K N 0.823 121.311 120.400 0.146 0.000 2.486 95 K HA 0.030 4.349 4.320 -0.002 0.000 0.194 95 K C 0.675 177.310 176.600 0.058 0.000 1.033 95 K CA 0.074 56.413 56.287 0.085 0.000 1.004 95 K CB 0.303 32.843 32.500 0.067 0.000 0.798 95 K HN 0.126 nan 8.250 nan 0.000 0.495 96 R N 1.079 121.613 120.500 0.057 0.000 2.438 96 R HA 0.071 4.410 4.340 -0.002 0.000 0.287 96 R C 0.732 177.055 176.300 0.039 0.000 1.077 96 R CA -0.137 55.992 56.100 0.048 0.000 1.034 96 R CB 0.746 31.080 30.300 0.057 0.000 0.993 96 R HN 0.045 nan 8.270 nan 0.000 0.459 97 Q N 1.023 120.844 119.800 0.034 0.000 2.356 97 Q HA 0.005 4.344 4.340 -0.002 0.000 0.205 97 Q C 0.035 176.044 176.000 0.016 0.000 0.901 97 Q CA 0.522 56.337 55.803 0.020 0.000 0.938 97 Q CB 0.080 28.824 28.738 0.011 0.000 1.081 97 Q HN 0.630 nan 8.270 nan 0.000 0.517 101 I N 5.813 126.342 120.570 -0.069 0.000 2.452 101 I HA 0.034 4.203 4.170 -0.002 0.000 0.287 101 I C 0.906 177.006 176.117 -0.030 0.000 1.079 101 I CA 0.035 61.290 61.300 -0.075 0.000 1.387 101 I CB 0.917 38.790 38.000 -0.212 0.000 1.404 101 I HN 0.637 nan 8.210 nan 0.000 0.522 102 I N 4.294 124.868 120.570 0.007 0.000 3.526 102 I HA 0.124 4.292 4.170 -0.002 0.000 0.294 102 I C 0.435 176.572 176.117 0.032 0.000 1.229 102 I CA 0.924 62.238 61.300 0.024 0.000 1.408 102 I CB 0.122 38.144 38.000 0.038 0.000 1.127 102 I HN 0.537 nan 8.210 nan 0.000 0.439 103 Q N 0.743 120.566 119.800 0.038 0.000 2.443 103 Q HA 0.321 4.660 4.340 -0.002 0.000 0.258 103 Q C -1.397 174.631 176.000 0.047 0.000 0.967 103 Q CA -0.297 55.531 55.803 0.042 0.000 0.951 103 Q CB 2.396 31.163 28.738 0.047 0.000 1.459 103 Q HN 0.216 nan 8.270 nan 0.000 0.415 104 E N 2.335 122.551 120.200 0.027 0.000 2.222 104 E HA 0.580 4.928 4.350 -0.002 0.000 0.267 104 E C -0.677 175.797 176.600 -0.210 0.000 0.884 104 E CA -0.903 55.484 56.400 -0.022 0.000 0.764 104 E CB 2.005 31.775 29.700 0.116 0.000 1.169 104 E HN 0.161 nan 8.360 nan 0.000 0.413 105 R N 2.199 122.428 120.500 -0.452 0.000 2.483 105 R HA 0.203 4.542 4.340 -0.002 0.000 0.303 105 R C -1.200 174.414 176.300 -1.144 0.000 0.987 105 R CA -0.835 54.830 56.100 -0.725 0.000 0.881 105 R CB 1.360 31.213 30.300 -0.744 0.000 1.177 105 R HN 0.505 nan 8.270 nan 0.000 0.451 106 D N 2.851 122.696 120.400 -0.924 0.000 2.483 106 D HA 0.064 4.703 4.640 -0.002 0.000 0.220 106 D C -0.060 175.975 176.300 -0.441 0.000 1.173 106 D CA -0.183 53.402 54.000 -0.692 0.000 0.964 106 D CB 0.225 40.896 40.800 -0.216 0.000 1.046 106 D HN 0.375 nan 8.370 nan 0.000 0.517 107 Y N 2.031 122.192 120.300 -0.231 0.000 2.471 107 Y HA 0.223 4.772 4.550 -0.002 0.000 0.286 107 Y C 1.711 177.527 175.900 -0.140 0.000 1.188 107 Y CA -0.253 57.757 58.100 -0.150 0.000 1.286 107 Y CB -0.285 38.067 38.460 -0.179 0.000 1.072 107 Y HN 0.410 nan 8.280 nan 0.000 0.517 108 I N -1.151 119.418 120.570 -0.002 0.000 2.385 108 I HA -0.172 3.996 4.170 -0.002 0.000 0.244 108 I C 1.924 178.000 176.117 -0.069 0.000 1.089 108 I CA 1.205 62.498 61.300 -0.012 0.000 1.410 108 I CB -0.376 37.666 38.000 0.070 0.000 1.117 108 I HN 0.034 nan 8.210 nan 0.000 0.429 109 T N -0.252 114.241 114.554 -0.102 0.000 2.867 109 T HA -0.075 4.274 4.350 -0.002 0.000 0.268 109 T C 0.534 174.919 174.700 -0.526 0.000 1.057 109 T CA 1.080 63.001 62.100 -0.299 0.000 1.136 109 T CB -0.164 68.492 68.868 -0.353 0.000 0.874 109 T HN 0.238 nan 8.240 nan 0.000 0.466 110 H N 2.187 121.253 119.070 -0.006 0.000 2.791 110 H HA 0.334 4.889 4.556 -0.002 0.000 0.272 110 H C 0.129 175.494 175.328 0.061 0.000 1.188 110 H CA -0.645 55.413 56.048 0.016 0.000 1.436 110 H CB 0.576 30.361 29.762 0.040 0.000 1.467 110 H HN 0.421 nan 8.280 nan 0.000 0.500 111 R N 1.307 121.835 120.500 0.046 0.000 2.774 111 R HA 0.235 4.573 4.340 -0.002 0.000 0.269 111 R C -0.293 176.014 176.300 0.011 0.000 1.068 111 R CA -0.433 55.661 56.100 -0.011 0.000 1.180 111 R CB 1.151 31.362 30.300 -0.149 0.000 1.077 111 R HN 0.216 nan 8.270 nan 0.000 0.513 112 K N 0.208 120.594 120.400 -0.022 0.000 2.107 112 K HA 0.155 4.474 4.320 -0.002 0.000 0.251 112 K C 1.149 177.733 176.600 -0.027 0.000 1.012 112 K CA 0.176 56.433 56.287 -0.050 0.000 0.920 112 K CB 1.108 33.587 32.500 -0.036 0.000 1.033 112 K HN 0.761 nan 8.250 nan 0.000 0.478 113 A N 1.053 123.864 122.820 -0.016 0.000 1.978 113 A HA -0.177 4.141 4.320 -0.002 0.000 0.220 113 A C 2.109 179.709 177.584 0.026 0.000 1.170 113 A CA 2.194 54.231 52.037 0.001 0.000 0.636 113 A CB -0.657 18.348 19.000 0.009 0.000 0.810 113 A HN 0.778 nan 8.150 nan 0.000 0.448 114 S N -2.217 113.526 115.700 0.072 0.000 2.453 114 S HA 0.305 4.774 4.470 -0.002 0.000 0.231 114 S C 1.550 176.198 174.600 0.080 0.000 1.005 114 S CA 1.373 59.681 58.200 0.181 0.000 0.949 114 S CB -0.196 63.205 63.200 0.335 0.000 0.774 114 S HN 1.836 nan 8.310 nan 0.000 0.510 115 G N -0.334 108.383 108.800 -0.138 0.000 2.255 115 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.196 115 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.196 115 G C -0.063 174.416 174.900 -0.701 0.000 0.998 115 G CA -0.130 44.663 45.100 -0.512 0.000 0.656 115 G HN 0.629 nan 8.290 nan 0.000 0.490 116 Y N 2.995 123.007 120.300 -0.481 0.000 2.717 116 Y HA 0.531 5.080 4.550 -0.002 0.000 0.330 116 Y C 0.718 176.538 175.900 -0.135 0.000 1.217 116 Y CA 0.375 58.372 58.100 -0.171 0.000 1.506 116 Y CB 0.360 38.920 38.460 0.167 0.000 1.268 116 Y HN 0.260 nan 8.280 nan 0.000 0.561 117 R N 4.210 124.335 120.500 -0.626 0.000 2.561 117 R HA 0.650 4.988 4.340 -0.002 0.000 0.297 117 R C -1.314 174.644 176.300 -0.570 0.000 0.969 117 R CA -0.829 55.002 56.100 -0.448 0.000 0.879 117 R CB 2.071 32.217 30.300 -0.258 0.000 1.178 117 R HN 0.703 nan 8.270 nan 0.000 0.445 118 S N 1.605 117.121 115.700 -0.307 0.000 2.586 118 S HA 0.217 4.685 4.470 -0.002 0.000 0.277 118 S C -2.129 172.479 174.600 0.013 0.000 1.131 118 S CA -0.667 57.456 58.200 -0.129 0.000 0.848 118 S CB 0.924 64.069 63.200 -0.092 0.000 1.091 118 S HN 0.523 nan 8.310 nan 0.000 0.453 119 Y N 3.073 123.384 120.300 0.019 0.000 2.331 119 Y HA 0.513 5.062 4.550 -0.002 0.000 0.338 119 Y C -0.114 175.897 175.900 0.185 0.000 0.976 119 Y CA -0.227 57.881 58.100 0.013 0.000 1.137 119 Y CB 0.784 39.249 38.460 0.009 0.000 1.172 119 Y HN 0.717 nan 8.280 nan 0.000 0.478 120 H N 4.674 123.684 119.070 -0.100 0.000 2.488 120 H HA 0.489 5.043 4.556 -0.003 0.000 0.322 120 H C -1.079 174.275 175.328 0.043 0.000 1.078 120 H CA -1.007 55.064 56.048 0.038 0.000 1.260 120 H CB 1.962 31.753 29.762 0.048 0.000 1.425 120 H HN 0.451 nan 8.280 nan 0.000 0.471 121 V N 5.592 125.648 119.914 0.237 0.000 2.407 121 V HA 0.313 4.432 4.120 -0.002 0.000 0.291 121 V C -0.878 175.273 176.094 0.094 0.000 1.018 121 V CA -0.521 61.882 62.300 0.171 0.000 0.842 121 V CB 1.058 33.008 31.823 0.210 0.000 0.996 121 V HN 0.457 nan 8.190 nan 0.000 0.426 122 V N 7.643 127.603 119.914 0.076 0.000 2.407 122 V HA 0.631 4.750 4.120 -0.002 0.000 0.278 122 V C 0.095 176.219 176.094 0.050 0.000 1.037 122 V CA 0.068 62.403 62.300 0.059 0.000 0.900 122 V CB 1.600 33.462 31.823 0.064 0.000 0.983 122 V HN 1.006 nan 8.190 nan 0.000 0.459 123 V N 1.874 121.819 119.914 0.052 0.000 2.876 123 V HA 0.675 4.794 4.120 -0.002 0.000 0.312 123 V C -0.482 175.660 176.094 0.080 0.000 1.085 123 V CA -0.919 61.414 62.300 0.055 0.000 0.945 123 V CB 2.043 33.899 31.823 0.055 0.000 1.017 123 V HN 0.824 nan 8.190 nan 0.000 0.428 124 E N 2.152 122.397 120.200 0.074 0.000 2.313 124 E HA 0.455 4.804 4.350 -0.002 0.000 0.276 124 E C -1.746 174.935 176.600 0.134 0.000 1.031 124 E CA -0.265 56.184 56.400 0.081 0.000 0.857 124 E CB 1.678 31.402 29.700 0.041 0.000 1.040 124 E HN 0.743 nan 8.360 nan 0.000 0.408 125 Y N 1.115 121.395 120.300 -0.033 0.000 2.457 125 Y HA 0.260 4.809 4.550 -0.003 0.000 0.343 125 Y C -0.988 174.872 175.900 -0.067 0.000 0.994 125 Y CA -0.545 57.529 58.100 -0.043 0.000 1.031 125 Y CB 1.938 40.373 38.460 -0.041 0.000 1.246 125 Y HN 0.352 nan 8.280 nan 0.000 0.449 126 T N 5.281 119.468 114.554 -0.612 0.000 2.823 126 T HA 0.605 4.954 4.350 -0.002 0.000 0.279 126 T C -1.332 173.042 174.700 -0.543 0.000 0.998 126 T CA -0.585 61.262 62.100 -0.422 0.000 0.994 126 T CB 1.469 70.169 68.868 -0.281 0.000 0.960 126 T HN 0.419 nan 8.240 nan 0.000 0.448 127 V N 2.918 122.662 119.914 -0.284 0.000 2.604 127 V HA 0.348 4.467 4.120 -0.002 0.000 0.305 127 V C -0.693 175.322 176.094 -0.131 0.000 1.043 127 V CA -0.865 61.329 62.300 -0.177 0.000 0.888 127 V CB 2.034 33.805 31.823 -0.087 0.000 0.995 127 V HN 0.870 nan 8.190 nan 0.000 0.429 128 D N 3.254 123.596 120.400 -0.097 0.000 2.249 128 D HA 0.464 5.103 4.640 -0.002 0.000 0.246 128 D C 0.046 176.316 176.300 -0.050 0.000 1.114 128 D CA 0.167 54.124 54.000 -0.072 0.000 0.854 128 D CB 2.047 42.810 40.800 -0.061 0.000 1.132 128 D HN 0.723 nan 8.370 nan 0.000 0.461 129 T N -1.639 112.887 114.554 -0.047 0.000 2.926 129 T HA 0.388 4.737 4.350 -0.002 0.000 0.289 129 T C 1.627 176.311 174.700 -0.027 0.000 1.054 129 T CA -0.884 61.195 62.100 -0.034 0.000 1.015 129 T CB 0.993 69.838 68.868 -0.038 0.000 1.167 129 T HN 0.341 nan 8.240 nan 0.000 0.526 130 I N -0.905 119.653 120.570 -0.019 0.000 2.916 130 I HA 0.109 4.277 4.170 -0.002 0.000 0.267 130 I C 1.056 177.163 176.117 -0.015 0.000 1.263 130 I CA 0.867 62.158 61.300 -0.015 0.000 1.471 130 I CB -0.817 37.177 38.000 -0.009 0.000 1.089 130 I HN 0.539 nan 8.210 nan 0.000 0.468 131 N N 1.390 120.079 118.700 -0.018 0.000 2.279 131 N HA 0.407 5.145 4.740 -0.002 0.000 0.226 131 N C 0.317 175.812 175.510 -0.024 0.000 1.126 131 N CA 0.322 53.361 53.050 -0.018 0.000 0.846 131 N CB 0.770 39.248 38.487 -0.015 0.000 1.050 131 N HN 0.581 nan 8.380 nan 0.000 0.502 132 G N 0.459 109.242 108.800 -0.028 0.000 2.663 132 G HA2 0.010 3.969 3.960 -0.002 0.000 0.686 132 G HA3 0.010 3.969 3.960 -0.002 0.000 0.686 132 G C -0.469 174.402 174.900 -0.048 0.000 1.288 132 G CA -0.671 44.408 45.100 -0.035 0.000 0.836 132 G HN 0.310 nan 8.290 nan 0.000 0.584 133 A N 0.365 123.151 122.820 -0.056 0.000 2.462 133 A HA 0.665 4.984 4.320 -0.002 0.000 0.243 133 A C 0.459 177.995 177.584 -0.080 0.000 1.076 133 A CA 1.114 53.106 52.037 -0.075 0.000 0.773 133 A CB 0.613 19.567 19.000 -0.077 0.000 1.010 133 A HN 1.128 nan 8.150 nan 0.000 0.493 134 K N 0.902 121.240 120.400 -0.105 0.000 2.541 134 K HA 0.476 4.794 4.320 -0.002 0.000 0.250 134 K C -1.044 175.471 176.600 -0.143 0.000 0.950 134 K CA -0.049 56.168 56.287 -0.117 0.000 0.805 134 K CB 1.954 34.373 32.500 -0.136 0.000 1.166 134 K HN 0.622 nan 8.250 nan 0.000 0.430 135 T N 4.286 118.770 114.554 -0.117 0.000 2.767 135 T HA 0.597 4.945 4.350 -0.002 0.000 0.284 135 T C -0.214 174.422 174.700 -0.107 0.000 0.973 135 T CA -0.553 61.484 62.100 -0.106 0.000 0.996 135 T CB 0.077 68.905 68.868 -0.065 0.000 0.927 135 T HN 0.503 nan 8.240 nan 0.000 0.456 136 I N 0.647 121.147 120.570 -0.117 0.000 3.108 136 I HA 0.742 4.910 4.170 -0.002 0.000 0.312 136 I C -1.247 174.886 176.117 0.027 0.000 1.095 136 I CA -1.435 59.779 61.300 -0.143 0.000 1.000 136 I CB 0.816 38.468 38.000 -0.581 0.000 1.229 136 I HN 0.207 nan 8.210 nan 0.000 0.454 137 L N 2.605 123.905 121.223 0.128 0.000 2.357 137 L HA 0.878 5.217 4.340 -0.002 0.000 0.273 137 L C 0.078 177.044 176.870 0.161 0.000 1.080 137 L CA -0.362 54.564 54.840 0.144 0.000 0.803 137 L CB 1.104 43.257 42.059 0.157 0.000 1.174 137 L HN 0.990 nan 8.230 nan 0.000 0.443 138 A N 2.364 125.247 122.820 0.106 0.000 2.449 138 A HA 0.640 4.958 4.320 -0.002 0.000 0.302 138 A C -0.884 176.720 177.584 0.033 0.000 1.048 138 A CA -0.581 51.497 52.037 0.068 0.000 0.708 138 A CB 1.298 20.301 19.000 0.006 0.000 1.274 138 A HN 0.654 nan 8.150 nan 0.000 0.410 139 E N 1.990 122.195 120.200 0.008 0.000 2.133 139 E HA 0.572 4.921 4.350 -0.002 0.000 0.274 139 E C -1.322 175.260 176.600 -0.031 0.000 0.930 139 E CA -0.387 56.001 56.400 -0.020 0.000 0.770 139 E CB 0.763 30.421 29.700 -0.071 0.000 1.104 139 E HN 0.560 nan 8.360 nan 0.000 0.403 140 I N 4.462 125.032 120.570 -0.000 0.000 2.330 140 I HA 0.168 4.337 4.170 -0.002 0.000 0.289 140 I C -0.262 175.895 176.117 0.066 0.000 1.001 140 I CA -0.515 60.795 61.300 0.016 0.000 1.193 140 I CB 1.521 39.535 38.000 0.023 0.000 1.345 140 I HN 0.444 nan 8.210 nan 0.000 0.461 141 Q N 6.513 126.350 119.800 0.062 0.000 2.340 141 Q HA 0.548 4.886 4.340 -0.002 0.000 0.259 141 Q C -0.863 175.226 176.000 0.149 0.000 0.964 141 Q CA -0.396 55.512 55.803 0.176 0.000 0.900 141 Q CB 2.145 30.988 28.738 0.176 0.000 1.228 141 Q HN 0.555 nan 8.270 nan 0.000 0.449 142 I N 3.910 124.598 120.570 0.196 0.000 2.353 142 I HA 0.506 4.674 4.170 -0.002 0.000 0.293 142 I C -0.050 176.123 176.117 0.094 0.000 0.992 142 I CA -0.506 60.856 61.300 0.103 0.000 1.268 142 I CB 0.793 38.838 38.000 0.074 0.000 1.387 142 I HN 0.556 nan 8.210 nan 0.000 0.478 143 R N 2.088 122.598 120.500 0.017 0.000 2.710 143 R HA 0.566 4.905 4.340 -0.002 0.000 0.270 143 R C -0.742 175.539 176.300 -0.032 0.000 1.021 143 R CA -0.969 55.132 56.100 0.002 0.000 0.889 143 R CB 1.032 31.332 30.300 0.001 0.000 1.243 143 R HN 0.587 nan 8.270 nan 0.000 0.464 144 T N -0.873 113.675 114.554 -0.011 0.000 2.766 144 T HA 0.193 4.541 4.350 -0.002 0.000 0.295 144 T C 1.550 176.250 174.700 0.001 0.000 1.024 144 T CA -0.754 61.334 62.100 -0.021 0.000 1.018 144 T CB 0.497 69.364 68.868 -0.001 0.000 1.002 144 T HN 0.561 nan 8.240 nan 0.000 0.532 145 L N 0.735 121.954 121.223 -0.006 0.000 2.042 145 L HA 0.035 4.373 4.340 -0.002 0.000 0.210 145 L C 2.299 179.263 176.870 0.156 0.000 1.076 145 L CA 1.342 56.226 54.840 0.073 0.000 0.749 145 L CB -1.275 40.812 42.059 0.047 0.000 0.893 145 L HN 0.890 nan 8.230 nan 0.000 0.432 149 F N 1.687 121.737 119.950 0.165 0.000 2.095 149 F HA -0.026 4.500 4.527 -0.002 0.000 0.298 149 F C 2.058 177.964 175.800 0.177 0.000 1.104 149 F CA 2.045 60.136 58.000 0.152 0.000 1.232 149 F CB -0.721 38.359 39.000 0.133 0.000 0.987 149 F HN 0.274 nan 8.300 nan 0.000 0.475 150 W N 1.289 122.285 121.300 -0.507 0.000 2.407 150 W HA -0.001 4.658 4.660 -0.003 0.000 0.305 150 W C 2.450 178.834 176.519 -0.224 0.000 1.196 150 W CA 2.553 59.541 57.345 -0.595 0.000 1.311 150 W CB -0.789 28.531 29.460 -0.233 0.000 1.135 150 W HN 0.123 nan 8.180 nan 0.000 0.514 151 A N -0.242 122.716 122.820 0.229 0.000 1.933 151 A HA -0.183 4.135 4.320 -0.002 0.000 0.218 151 A C 1.869 179.451 177.584 -0.005 0.000 1.175 151 A CA 2.397 54.556 52.037 0.204 0.000 0.628 151 A CB -1.354 17.922 19.000 0.460 0.000 0.814 151 A HN 0.322 nan 8.150 nan 0.000 0.444 152 T N 0.316 114.867 114.554 -0.004 0.000 2.708 152 T HA -0.105 4.244 4.350 -0.002 0.000 0.266 152 T C 1.796 176.459 174.700 -0.061 0.000 1.037 152 T CA 1.653 63.761 62.100 0.012 0.000 1.146 152 T CB -0.389 68.511 68.868 0.054 0.000 0.865 152 T HN 0.441 nan 8.240 nan 0.000 0.435 153 I N 0.653 121.093 120.570 -0.216 0.000 2.233 153 I HA -0.095 4.074 4.170 -0.002 0.000 0.243 153 I C 2.854 178.788 176.117 -0.305 0.000 1.093 153 I CA 1.056 62.202 61.300 -0.257 0.000 1.380 153 I CB -0.331 37.462 38.000 -0.345 0.000 1.067 153 I HN 0.181 nan 8.210 nan 0.000 0.413 154 E N 0.706 120.570 120.200 -0.561 0.000 2.070 154 E HA -0.336 4.013 4.350 -0.002 0.000 0.197 154 E C 2.147 178.658 176.600 -0.148 0.000 1.004 154 E CA 1.987 58.070 56.400 -0.528 0.000 0.805 154 E CB -0.213 28.781 29.700 -1.177 0.000 0.744 154 E HN 0.547 nan 8.360 nan 0.000 0.451 155 H N 0.168 119.134 119.070 -0.173 0.000 2.352 155 H HA -0.054 4.500 4.556 -0.003 0.000 0.299 155 H C 2.209 177.542 175.328 0.008 0.000 1.097 155 H CA 2.463 58.479 56.048 -0.053 0.000 1.311 155 H CB -0.127 29.614 29.762 -0.035 0.000 1.377 155 H HN 0.034 nan 8.280 nan 0.000 0.504 156 S N 0.199 115.859 115.700 -0.067 0.000 2.368 156 S HA -0.102 4.366 4.470 -0.002 0.000 0.224 156 S C 2.343 176.953 174.600 0.017 0.000 1.029 156 S CA 1.237 59.402 58.200 -0.058 0.000 0.988 156 S CB -0.298 62.893 63.200 -0.014 0.000 0.838 156 S HN 0.357 nan 8.310 nan 0.000 0.462 157 L N 1.671 122.920 121.223 0.043 0.000 2.042 157 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 157 L C 2.504 179.550 176.870 0.292 0.000 1.076 157 L CA 1.012 55.951 54.840 0.166 0.000 0.749 157 L CB -0.844 41.279 42.059 0.107 0.000 0.893 157 L HN 0.252 nan 8.230 nan 0.000 0.432 158 N N -0.022 118.799 118.700 0.201 0.000 2.007 158 N HA -0.281 4.458 4.740 -0.002 0.000 0.197 158 N C 1.838 177.269 175.510 -0.131 0.000 1.050 158 N CA 1.767 54.715 53.050 -0.170 0.000 0.856 158 N CB -0.590 37.769 38.487 -0.214 0.000 1.050 158 N HN 0.313 nan 8.380 nan 0.000 0.423 159 Y N 1.709 121.848 120.300 -0.268 0.000 2.193 159 Y HA -0.265 4.284 4.550 -0.002 0.000 0.285 159 Y C 2.298 178.126 175.900 -0.121 0.000 1.166 159 Y CA 2.261 60.219 58.100 -0.238 0.000 1.181 159 Y CB -0.191 38.068 38.460 -0.335 0.000 0.976 159 Y HN 0.124 nan 8.280 nan 0.000 0.520 160 K N -1.622 118.829 120.400 0.084 0.000 2.432 160 K HA -0.109 4.210 4.320 -0.002 0.000 0.196 160 K C 1.208 177.827 176.600 0.031 0.000 1.038 160 K CA 0.623 56.944 56.287 0.056 0.000 0.986 160 K CB -0.349 32.234 32.500 0.140 0.000 0.782 160 K HN 0.413 nan 8.250 nan 0.000 0.485 161 Y N 1.047 121.284 120.300 -0.105 0.000 3.098 161 Y HA 0.130 4.678 4.550 -0.003 0.000 0.204 161 Y C 0.205 176.002 175.900 -0.172 0.000 0.896 161 Y CA 0.442 58.484 58.100 -0.097 0.000 1.051 161 Y CB -0.332 38.102 38.460 -0.042 0.000 1.077 161 Y HN 0.108 nan 8.280 nan 0.000 0.463 165 F N 1.837 121.818 119.950 0.052 0.000 2.629 165 F HA 0.187 4.713 4.527 -0.002 0.000 0.369 165 F C -1.192 174.557 175.800 -0.085 0.000 1.125 165 F CA -0.799 57.064 58.000 -0.229 0.000 1.330 165 F CB -0.501 38.364 39.000 -0.225 0.000 1.071 165 F HN 0.055 nan 8.300 nan 0.000 0.595 166 P HA -0.025 nan 4.420 nan 0.000 0.269 166 P C 0.444 177.779 177.300 0.058 0.000 1.217 166 P CA 0.026 63.170 63.100 0.075 0.000 0.783 166 P CB 0.635 32.352 31.700 0.028 0.000 0.898 167 D N 0.529 120.959 120.400 0.048 0.000 2.117 167 D HA -0.175 4.464 4.640 -0.002 0.000 0.197 167 D C 1.600 177.909 176.300 0.015 0.000 0.987 167 D CA 1.188 55.212 54.000 0.040 0.000 0.829 167 D CB -0.229 40.591 40.800 0.034 0.000 0.961 167 D HN 0.515 nan 8.370 nan 0.000 0.460 168 E N 0.286 120.485 120.200 -0.002 0.000 2.160 168 E HA -0.154 4.195 4.350 -0.002 0.000 0.195 168 E C 1.978 178.542 176.600 -0.059 0.000 0.991 168 E CA 0.545 56.932 56.400 -0.022 0.000 0.810 168 E CB 0.112 29.800 29.700 -0.020 0.000 0.742 168 E HN 0.208 nan 8.360 nan 0.000 0.466 169 I N 0.620 121.127 120.570 -0.105 0.000 2.333 169 I HA -0.158 4.010 4.170 -0.002 0.000 0.246 169 I C 2.440 178.423 176.117 -0.223 0.000 1.106 169 I CA 0.841 62.000 61.300 -0.234 0.000 1.411 169 I CB -0.887 36.863 38.000 -0.416 0.000 1.082 169 I HN 0.032 nan 8.210 nan 0.000 0.420 170 K N 1.110 121.456 120.400 -0.089 0.000 2.063 170 K HA -0.177 4.142 4.320 -0.002 0.000 0.208 170 K C 2.098 178.722 176.600 0.039 0.000 1.048 170 K CA 1.284 57.591 56.287 0.032 0.000 0.928 170 K CB 0.177 32.753 32.500 0.127 0.000 0.713 170 K HN 0.071 nan 8.250 nan 0.000 0.442 171 K N 0.358 120.768 120.400 0.017 0.000 2.057 171 K HA -0.135 4.183 4.320 -0.002 0.000 0.207 171 K C 2.168 178.782 176.600 0.023 0.000 1.049 171 K CA 1.423 57.724 56.287 0.023 0.000 0.931 171 K CB -0.257 32.251 32.500 0.012 0.000 0.714 171 K HN 0.211 nan 8.250 nan 0.000 0.440 172 R N 0.678 121.174 120.500 -0.006 0.000 2.092 172 R HA 0.031 4.370 4.340 -0.002 0.000 0.231 172 R C 2.529 178.859 176.300 0.050 0.000 1.119 172 R CA 0.744 56.845 56.100 0.002 0.000 0.970 172 R CB -0.357 29.920 30.300 -0.040 0.000 0.864 172 R HN 0.091 nan 8.270 nan 0.000 0.440 173 L N 0.425 121.676 121.223 0.048 0.000 2.093 173 L HA -0.167 4.172 4.340 -0.002 0.000 0.208 173 L C 2.544 179.648 176.870 0.390 0.000 1.085 173 L CA 1.273 56.246 54.840 0.222 0.000 0.755 173 L CB -0.343 41.785 42.059 0.115 0.000 0.904 173 L HN 0.283 nan 8.230 nan 0.000 0.435 174 E N 0.755 121.074 120.200 0.199 0.000 2.051 174 E HA -0.231 4.118 4.350 -0.002 0.000 0.192 174 E C 2.308 178.923 176.600 0.024 0.000 0.991 174 E CA 1.230 57.679 56.400 0.083 0.000 0.799 174 E CB -0.013 29.715 29.700 0.047 0.000 0.748 174 E HN 0.437 nan 8.360 nan 0.000 0.449 175 I N 1.055 121.658 120.570 0.054 0.000 2.163 175 I HA -0.298 3.871 4.170 -0.002 0.000 0.243 175 I C 2.812 178.970 176.117 0.069 0.000 1.085 175 I CA 1.784 63.111 61.300 0.044 0.000 1.347 175 I CB -0.578 37.448 38.000 0.045 0.000 1.044 175 I HN 0.316 nan 8.210 nan 0.000 0.408 176 T N -0.803 113.837 114.554 0.143 0.000 2.833 176 T HA -0.126 4.223 4.350 -0.002 0.000 0.269 176 T C 1.915 176.707 174.700 0.153 0.000 1.054 176 T CA 1.056 63.287 62.100 0.219 0.000 1.135 176 T CB -0.444 68.614 68.868 0.317 0.000 0.869 176 T HN 0.354 nan 8.240 nan 0.000 0.466 177 A N 1.701 124.446 122.820 -0.124 0.000 1.930 177 A HA 0.095 4.414 4.320 -0.002 0.000 0.217 177 A C 2.493 179.924 177.584 -0.255 0.000 1.175 177 A CA 1.521 53.173 52.037 -0.641 0.000 0.627 177 A CB -0.744 17.442 19.000 -1.356 0.000 0.815 177 A HN 0.545 nan 8.150 nan 0.000 0.443 178 R N -0.128 120.290 120.500 -0.137 0.000 2.073 178 R HA -0.067 4.272 4.340 -0.002 0.000 0.234 178 R C 1.820 178.145 176.300 0.041 0.000 1.134 178 R CA 1.880 57.953 56.100 -0.045 0.000 0.952 178 R CB -0.420 29.864 30.300 -0.028 0.000 0.850 178 R HN 0.545 nan 8.270 nan 0.000 0.433 179 I N 0.425 121.026 120.570 0.051 0.000 2.353 179 I HA -0.164 4.005 4.170 -0.002 0.000 0.248 179 I C 2.484 178.656 176.117 0.092 0.000 1.119 179 I CA 1.029 62.372 61.300 0.072 0.000 1.417 179 I CB -0.395 37.654 38.000 0.081 0.000 1.078 179 I HN 0.286 nan 8.210 nan 0.000 0.421 180 A N 0.351 123.255 122.820 0.140 0.000 1.948 180 A HA -0.324 3.994 4.320 -0.002 0.000 0.220 180 A C 2.194 179.847 177.584 0.114 0.000 1.177 180 A CA 2.339 54.485 52.037 0.181 0.000 0.636 180 A CB -0.979 18.216 19.000 0.325 0.000 0.815 180 A HN 0.555 nan 8.150 nan 0.000 0.449 181 H N -0.471 118.593 119.070 -0.010 0.000 2.333 181 H HA -0.038 4.517 4.556 -0.002 0.000 0.302 181 H C 2.113 177.435 175.328 -0.010 0.000 1.075 181 H CA 1.952 57.984 56.048 -0.028 0.000 1.348 181 H CB -0.260 29.459 29.762 -0.071 0.000 1.393 181 H HN 0.571 nan 8.280 nan 0.000 0.509 182 Q N 0.037 119.803 119.800 -0.056 0.000 2.152 182 Q HA -0.174 4.164 4.340 -0.002 0.000 0.206 182 Q C 2.402 178.347 176.000 -0.092 0.000 0.985 182 Q CA 1.713 57.464 55.803 -0.087 0.000 0.863 182 Q CB -0.100 28.637 28.738 -0.002 0.000 0.904 182 Q HN 0.502 nan 8.270 nan 0.000 0.422 183 L N 0.409 121.601 121.223 -0.051 0.000 2.027 183 L HA -0.197 4.141 4.340 -0.002 0.000 0.206 183 L C 1.943 178.781 176.870 -0.054 0.000 1.074 183 L CA 0.942 55.758 54.840 -0.039 0.000 0.745 183 L CB -0.437 41.612 42.059 -0.017 0.000 0.898 183 L HN 0.227 nan 8.230 nan 0.000 0.433 184 D N 0.129 120.482 120.400 -0.078 0.000 2.104 184 D HA -0.202 4.437 4.640 -0.002 0.000 0.194 184 D C 2.107 178.356 176.300 -0.086 0.000 0.994 184 D CA 1.246 55.202 54.000 -0.073 0.000 0.830 184 D CB -0.007 40.740 40.800 -0.088 0.000 0.959 184 D HN 0.369 nan 8.370 nan 0.000 0.452 185 E N 0.425 120.499 120.200 -0.210 0.000 2.058 185 E HA -0.155 4.194 4.350 -0.002 0.000 0.194 185 E C 1.136 177.697 176.600 -0.065 0.000 0.997 185 E CA 0.613 56.915 56.400 -0.163 0.000 0.801 185 E CB -0.011 29.556 29.700 -0.221 0.000 0.746 185 E HN 0.216 nan 8.360 nan 0.000 0.450 189 E N 0.962 121.145 120.200 -0.028 0.000 2.110 189 E HA 0.015 4.364 4.350 -0.002 0.000 0.193 189 E C 2.455 179.030 176.600 -0.041 0.000 0.988 189 E CA 0.834 57.210 56.400 -0.040 0.000 0.804 189 E CB 0.069 29.753 29.700 -0.026 0.000 0.745 189 E HN 0.576 nan 8.360 nan 0.000 0.458 190 I N 0.908 121.468 120.570 -0.016 0.000 2.179 190 I HA -0.242 3.927 4.170 -0.002 0.000 0.242 190 I C 2.829 178.914 176.117 -0.054 0.000 1.088 190 I CA 0.887 62.180 61.300 -0.013 0.000 1.357 190 I CB -0.273 37.739 38.000 0.021 0.000 1.051 190 I HN 0.013 nan 8.210 nan 0.000 0.409 191 R N 1.117 121.557 120.500 -0.100 0.000 2.083 191 R HA -0.214 4.125 4.340 -0.002 0.000 0.237 191 R C 1.783 177.949 176.300 -0.223 0.000 1.137 191 R CA 2.224 58.181 56.100 -0.237 0.000 0.951 191 R CB -0.498 29.430 30.300 -0.620 0.000 0.851 191 R HN 0.326 nan 8.270 nan 0.000 0.434 192 D N 0.765 121.046 120.400 -0.198 0.000 2.092 192 D HA -0.152 4.486 4.640 -0.002 0.000 0.193 192 D C 1.516 177.744 176.300 -0.121 0.000 0.994 192 D CA 1.381 55.288 54.000 -0.156 0.000 0.828 192 D CB -0.507 40.220 40.800 -0.122 0.000 0.963 192 D HN 0.254 nan 8.370 nan 0.000 0.450 193 D N -0.077 120.271 120.400 -0.086 0.000 2.263 193 D HA -0.057 4.581 4.640 -0.002 0.000 0.208 193 D C 2.167 178.425 176.300 -0.070 0.000 0.971 193 D CA 0.215 54.180 54.000 -0.058 0.000 0.867 193 D CB -0.094 40.694 40.800 -0.021 0.000 0.929 193 D HN 0.304 nan 8.370 nan 0.000 0.492 194 I N 0.987 121.507 120.570 -0.084 0.000 2.162 194 I HA -0.259 3.910 4.170 -0.002 0.000 0.238 194 I C 2.631 178.677 176.117 -0.119 0.000 1.076 194 I CA 0.884 62.135 61.300 -0.082 0.000 1.353 194 I CB -0.243 37.714 38.000 -0.072 0.000 1.063 194 I HN 0.018 nan 8.210 nan 0.000 0.408 195 Q N 0.907 120.623 119.800 -0.139 0.000 2.119 195 Q HA -0.266 4.072 4.340 -0.002 0.000 0.201 195 Q C 1.954 177.842 176.000 -0.185 0.000 0.972 195 Q CA 1.678 57.391 55.803 -0.150 0.000 0.847 195 Q CB -0.657 27.992 28.738 -0.150 0.000 0.903 195 Q HN 0.590 nan 8.270 nan 0.000 0.433 196 E N 1.511 121.592 120.200 -0.198 0.000 2.077 196 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 196 E C 1.511 177.813 176.600 -0.497 0.000 0.989 196 E CA 1.057 57.298 56.400 -0.266 0.000 0.800 196 E CB -0.146 29.445 29.700 -0.181 0.000 0.746 196 E HN 0.441 nan 8.360 nan 0.000 0.452 197 A N 0.154 122.722 122.820 -0.420 0.000 2.258 197 A HA -0.075 4.243 4.320 -0.002 0.000 0.206 197 A C 1.476 178.798 177.584 -0.437 0.000 1.222 197 A CA 0.653 52.361 52.037 -0.549 0.000 0.822 197 A CB -0.122 18.821 19.000 -0.095 0.000 0.804 197 A HN 0.380 nan 8.150 nan 0.000 0.483 198 Q N -2.437 117.134 119.800 -0.381 0.000 2.519 198 Q HA 0.245 4.583 4.340 -0.002 0.000 0.248 198 Q C 2.161 178.027 176.000 -0.223 0.000 0.804 198 Q CA 0.528 56.193 55.803 -0.230 0.000 0.979 198 Q CB 0.106 28.763 28.738 -0.136 0.000 1.282 198 Q HN 0.507 nan 8.270 nan 0.000 0.558 199 A N 1.474 124.152 122.820 -0.238 0.000 1.930 199 A HA -0.083 4.235 4.320 -0.002 0.000 0.217 199 A C 1.913 179.399 177.584 -0.163 0.000 1.175 199 A CA 1.403 53.338 52.037 -0.171 0.000 0.627 199 A CB -0.372 18.539 19.000 -0.148 0.000 0.815 199 A HN 0.414 nan 8.150 nan 0.000 0.443 200 L N -3.341 117.729 121.223 -0.255 0.000 2.575 200 L HA 0.496 4.834 4.340 -0.002 0.000 0.228 200 L C 0.251 177.106 176.870 -0.026 0.000 1.075 200 L CA -0.247 54.511 54.840 -0.137 0.000 0.867 200 L CB 0.398 42.403 42.059 -0.091 0.000 1.097 200 L HN 0.345 nan 8.230 nan 0.000 0.485 201 F N 0.000 119.940 119.950 -0.016 0.000 2.286 201 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 201 F CA 0.000 57.992 58.000 -0.014 0.000 1.383 201 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 201 F HN 0.000 nan 8.300 nan 0.000 0.574