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 1kg7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQASQFSAQV LDWYDKYGRK TLPWQIDKTP YKVWLSEVML QQTQVATVIP DATA SEQUENCE YFERFMARFP TVTDLANAPL DEVLHLWTGL GYYARARNLH KAAQQVATLH DATA SEQUENCE GGKFPETFEE VAALPGVGRS TAGAILSLSL GKHFPILDGN VKRVLARCYA DATA SEQUENCE VSGWPGKKEV ANKLWSLSEQ VTPAVGVERF NQAMMDLGAM ICTRSKPKCS DATA SEQUENCE LCPLQNGCIA AANNSWALYP GKKP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.443 176.300 0.238 0.000 1.140 1 M CA 0.000 55.368 55.300 0.113 0.000 0.988 1 M CB 0.000 32.645 32.600 0.076 0.000 1.302 2 Q N 2.450 122.344 119.800 0.157 0.000 2.283 2 Q HA 0.174 4.519 4.340 0.008 0.000 0.301 2 Q C 0.808 176.910 176.000 0.170 0.000 1.063 2 Q CA 1.036 56.919 55.803 0.134 0.000 0.952 2 Q CB 1.289 30.079 28.738 0.086 0.000 1.166 2 Q HN 0.830 nan 8.270 nan 0.000 0.381 3 A N 3.084 125.973 122.820 0.114 0.000 1.933 3 A HA -0.213 4.112 4.320 0.008 0.000 0.218 3 A C 2.050 179.698 177.584 0.107 0.000 1.175 3 A CA 1.924 54.015 52.037 0.090 0.000 0.628 3 A CB -0.666 18.310 19.000 -0.040 0.000 0.814 3 A HN 0.913 nan 8.150 nan 0.000 0.444 4 S N -0.674 115.065 115.700 0.064 0.000 2.419 4 S HA -0.246 4.229 4.470 0.008 0.000 0.233 4 S C 2.025 176.685 174.600 0.100 0.000 1.016 4 S CA 1.373 59.605 58.200 0.054 0.000 0.974 4 S CB -0.426 62.789 63.200 0.025 0.000 0.786 4 S HN 0.705 nan 8.310 nan 0.000 0.492 5 Q N -0.188 119.686 119.800 0.124 0.000 2.083 5 Q HA -0.076 4.269 4.340 0.008 0.000 0.198 5 Q C 1.886 177.992 176.000 0.177 0.000 0.969 5 Q CA 1.205 57.082 55.803 0.124 0.000 0.838 5 Q CB -0.283 28.515 28.738 0.100 0.000 0.900 5 Q HN 0.586 nan 8.270 nan 0.000 0.436 6 F N 1.360 121.363 119.950 0.088 0.000 2.065 6 F HA -0.296 4.235 4.527 0.006 0.000 0.298 6 F C 2.627 178.539 175.800 0.186 0.000 1.112 6 F CA 2.161 60.240 58.000 0.131 0.000 1.212 6 F CB -0.722 38.389 39.000 0.184 0.000 0.975 6 F HN 0.230 nan 8.300 nan 0.000 0.476 7 S N 0.396 116.370 115.700 0.457 0.000 2.368 7 S HA -0.174 4.301 4.470 0.008 0.000 0.225 7 S C 2.236 176.993 174.600 0.262 0.000 1.030 7 S CA 1.029 59.428 58.200 0.333 0.000 0.999 7 S CB -1.294 61.901 63.200 -0.009 0.000 0.844 7 S HN 0.456 nan 8.310 nan 0.000 0.459 8 A N 1.505 124.427 122.820 0.170 0.000 1.930 8 A HA -0.050 4.275 4.320 0.008 0.000 0.217 8 A C 2.363 180.033 177.584 0.143 0.000 1.175 8 A CA 1.360 53.479 52.037 0.137 0.000 0.627 8 A CB -0.751 18.305 19.000 0.094 0.000 0.815 8 A HN 0.665 nan 8.150 nan 0.000 0.443 9 Q N -0.508 119.358 119.800 0.110 0.000 2.119 9 Q HA -0.092 4.253 4.340 0.008 0.000 0.201 9 Q C 2.128 178.200 176.000 0.120 0.000 0.972 9 Q CA 1.503 57.353 55.803 0.079 0.000 0.847 9 Q CB -0.283 28.447 28.738 -0.014 0.000 0.903 9 Q HN 0.499 nan 8.270 nan 0.000 0.433 10 V N 1.150 121.130 119.914 0.110 0.000 2.358 10 V HA -0.247 3.878 4.120 0.008 0.000 0.246 10 V C 2.182 178.472 176.094 0.328 0.000 1.047 10 V CA 1.468 63.860 62.300 0.153 0.000 1.035 10 V CB -0.449 31.427 31.823 0.089 0.000 0.658 10 V HN 0.344 nan 8.190 nan 0.000 0.452 11 L N -0.259 121.161 121.223 0.328 0.000 2.083 11 L HA -0.175 4.170 4.340 0.008 0.000 0.209 11 L C 2.376 179.415 176.870 0.283 0.000 1.083 11 L CA 1.482 56.511 54.840 0.315 0.000 0.752 11 L CB -0.714 41.497 42.059 0.254 0.000 0.899 11 L HN 0.352 nan 8.230 nan 0.000 0.433 12 D N -0.850 119.690 120.400 0.233 0.000 2.117 12 D HA -0.233 4.412 4.640 0.008 0.000 0.197 12 D C 1.696 178.128 176.300 0.221 0.000 0.987 12 D CA 1.059 55.167 54.000 0.181 0.000 0.829 12 D CB -0.243 40.644 40.800 0.145 0.000 0.961 12 D HN 0.410 nan 8.370 nan 0.000 0.460 13 W N 0.675 122.055 121.300 0.134 0.000 2.355 13 W HA -0.287 4.377 4.660 0.007 0.000 0.309 13 W C 2.268 178.920 176.519 0.220 0.000 1.206 13 W CA 1.287 58.750 57.345 0.196 0.000 1.284 13 W CB -0.678 28.854 29.460 0.120 0.000 1.145 13 W HN -0.011 nan 8.180 nan 0.000 0.502 14 Y N 1.770 122.202 120.300 0.221 0.000 2.165 14 Y HA -0.279 4.275 4.550 0.006 0.000 0.286 14 Y C 2.198 178.000 175.900 -0.164 0.000 1.155 14 Y CA 2.513 60.597 58.100 -0.027 0.000 1.164 14 Y CB -0.773 37.787 38.460 0.166 0.000 0.978 14 Y HN -0.105 nan 8.280 nan 0.000 0.513 15 D N -0.000 120.373 120.400 -0.045 0.000 2.158 15 D HA -0.206 4.439 4.640 0.008 0.000 0.197 15 D C 2.015 178.120 176.300 -0.324 0.000 0.995 15 D CA 1.678 55.595 54.000 -0.138 0.000 0.846 15 D CB -0.163 40.618 40.800 -0.032 0.000 0.941 15 D HN 0.397 nan 8.370 nan 0.000 0.456 16 K N -1.346 118.793 120.400 -0.435 0.000 2.276 16 K HA -0.016 4.309 4.320 0.008 0.000 0.198 16 K C 0.872 176.934 176.600 -0.896 0.000 1.052 16 K CA 0.413 56.300 56.287 -0.667 0.000 0.984 16 K CB 0.359 32.370 32.500 -0.815 0.000 0.836 16 K HN 0.129 nan 8.250 nan 0.000 0.490 17 Y N -0.622 119.229 120.300 -0.748 0.000 2.471 17 Y HA 0.324 4.877 4.550 0.006 0.000 0.249 17 Y C 0.889 176.263 175.900 -0.877 0.000 1.116 17 Y CA -0.469 57.141 58.100 -0.816 0.000 1.240 17 Y CB 0.742 38.558 38.460 -1.073 0.000 1.251 17 Y HN -0.025 nan 8.280 nan 0.000 0.527 18 G N 1.240 109.501 108.800 -0.897 0.000 2.569 18 G HA2 0.285 4.250 3.960 0.008 0.000 0.249 18 G HA3 0.285 4.250 3.960 0.008 0.000 0.249 18 G C -0.196 174.386 174.900 -0.530 0.000 1.216 18 G CA -0.655 43.944 45.100 -0.835 0.000 0.845 18 G HN 0.152 nan 8.290 nan 0.000 0.568 19 R N 0.448 120.859 120.500 -0.149 0.000 2.267 19 R HA 0.228 4.573 4.340 0.008 0.000 0.319 19 R C 0.282 176.561 176.300 -0.034 0.000 1.067 19 R CA 0.016 56.070 56.100 -0.077 0.000 0.936 19 R CB 0.964 31.278 30.300 0.025 0.000 1.006 19 R HN 0.563 nan 8.270 nan 0.000 0.452 20 K N 0.202 120.537 120.400 -0.109 0.000 2.477 20 K HA 0.043 4.368 4.320 0.008 0.000 0.208 20 K C 0.669 177.210 176.600 -0.099 0.000 1.117 20 K CA 0.141 56.394 56.287 -0.056 0.000 1.039 20 K CB 1.352 33.797 32.500 -0.091 0.000 0.937 20 K HN 0.556 nan 8.250 nan 0.000 0.570 21 T N -1.327 113.140 114.554 -0.147 0.000 3.129 21 T HA 0.337 4.692 4.350 0.008 0.000 0.267 21 T C 0.381 174.920 174.700 -0.269 0.000 1.018 21 T CA -0.513 61.486 62.100 -0.169 0.000 0.903 21 T CB -0.260 68.525 68.868 -0.137 0.000 1.067 21 T HN -0.093 nan 8.240 nan 0.000 0.549 22 L N 1.311 122.291 121.223 -0.405 0.000 2.452 22 L HA 0.319 4.664 4.340 0.008 0.000 0.267 22 L C -1.276 175.105 176.870 -0.815 0.000 1.188 22 L CA -2.178 52.199 54.840 -0.772 0.000 0.821 22 L CB 0.339 41.653 42.059 -1.241 0.000 1.102 22 L HN -0.097 nan 8.230 nan 0.000 0.470 23 P HA -0.164 nan 4.420 nan 0.000 0.216 23 P C 1.003 178.161 177.300 -0.237 0.000 1.150 23 P CA 1.336 64.220 63.100 -0.361 0.000 0.837 23 P CB -0.062 31.582 31.700 -0.092 0.000 0.786 24 W N 0.069 121.163 121.300 -0.345 0.000 2.825 24 W HA 0.074 4.738 4.660 0.007 0.000 0.243 24 W C 1.312 177.792 176.519 -0.064 0.000 1.293 24 W CA 0.195 57.393 57.345 -0.246 0.000 1.403 24 W CB -1.733 27.427 29.460 -0.501 0.000 1.134 24 W HN 0.045 nan 8.180 nan 0.000 0.666 25 Q N 0.533 120.258 119.800 -0.125 0.000 2.356 25 Q HA 0.093 4.438 4.340 0.008 0.000 0.205 25 Q C 0.115 176.113 176.000 -0.002 0.000 0.901 25 Q CA 0.070 55.856 55.803 -0.028 0.000 0.938 25 Q CB 0.351 29.039 28.738 -0.084 0.000 1.081 25 Q HN 0.173 nan 8.270 nan 0.000 0.517 26 I N 2.012 122.580 120.570 -0.003 0.000 2.321 26 I HA 0.115 4.290 4.170 0.008 0.000 0.291 26 I C -0.227 175.934 176.117 0.074 0.000 0.998 26 I CA -0.707 60.607 61.300 0.024 0.000 1.227 26 I CB 0.893 38.896 38.000 0.005 0.000 1.368 26 I HN 0.067 nan 8.210 nan 0.000 0.466 27 D N 4.093 124.536 120.400 0.072 0.000 2.699 27 D HA -0.186 4.459 4.640 0.008 0.000 0.239 27 D C 0.357 176.728 176.300 0.118 0.000 1.136 27 D CA 0.704 54.758 54.000 0.089 0.000 0.668 27 D CB -0.531 40.324 40.800 0.092 0.000 1.060 27 D HN 0.583 nan 8.370 nan 0.000 0.429 28 K N 0.330 120.798 120.400 0.114 0.000 2.469 28 K HA 0.216 4.541 4.320 0.008 0.000 0.274 28 K C 1.041 177.719 176.600 0.130 0.000 0.983 28 K CA 0.632 57.001 56.287 0.135 0.000 0.974 28 K CB 0.556 33.128 32.500 0.120 0.000 0.913 28 K HN 0.360 nan 8.250 nan 0.000 0.493 29 T N -0.749 113.892 114.554 0.144 0.000 2.883 29 T HA 0.276 4.631 4.350 0.008 0.000 0.301 29 T C -2.384 172.356 174.700 0.067 0.000 1.158 29 T CA -1.981 60.194 62.100 0.124 0.000 1.007 29 T CB 1.873 70.848 68.868 0.178 0.000 1.186 29 T HN 0.148 nan 8.240 nan 0.000 0.499 30 P HA -0.141 nan 4.420 nan 0.000 0.215 30 P C 1.098 178.164 177.300 -0.390 0.000 1.157 30 P CA 1.000 63.937 63.100 -0.273 0.000 0.874 30 P CB -0.174 31.316 31.700 -0.349 0.000 0.790 31 Y N 1.253 121.391 120.300 -0.271 0.000 2.128 31 Y HA -0.218 4.338 4.550 0.009 0.000 0.284 31 Y C 1.961 178.003 175.900 0.238 0.000 1.154 31 Y CA 1.704 59.838 58.100 0.057 0.000 1.149 31 Y CB -0.782 37.822 38.460 0.240 0.000 0.976 31 Y HN -0.162 nan 8.280 nan 0.000 0.505 32 K N -0.779 119.699 120.400 0.130 0.000 2.097 32 K HA -0.112 4.213 4.320 0.008 0.000 0.206 32 K C 2.029 178.738 176.600 0.182 0.000 1.049 32 K CA 1.535 57.935 56.287 0.189 0.000 0.933 32 K CB -0.318 32.402 32.500 0.366 0.000 0.717 32 K HN 0.199 nan 8.250 nan 0.000 0.442 33 V N 0.134 120.109 119.914 0.102 0.000 2.358 33 V HA -0.213 3.912 4.120 0.008 0.000 0.246 33 V C 1.908 178.000 176.094 -0.004 0.000 1.047 33 V CA 1.611 63.932 62.300 0.036 0.000 1.035 33 V CB -0.498 31.352 31.823 0.045 0.000 0.658 33 V HN 0.508 nan 8.190 nan 0.000 0.452 34 W N 0.877 122.067 121.300 -0.183 0.000 2.335 34 W HA -0.240 4.425 4.660 0.008 0.000 0.311 34 W C 2.120 178.584 176.519 -0.091 0.000 1.213 34 W CA 1.955 59.222 57.345 -0.130 0.000 1.274 34 W CB -0.616 28.771 29.460 -0.121 0.000 1.148 34 W HN 0.233 nan 8.180 nan 0.000 0.498 35 L N 1.771 122.795 121.223 -0.331 0.000 2.012 35 L HA -0.199 4.146 4.340 0.008 0.000 0.210 35 L C 2.866 179.508 176.870 -0.381 0.000 1.073 35 L CA 3.117 57.608 54.840 -0.582 0.000 0.748 35 L CB -1.425 40.382 42.059 -0.420 0.000 0.891 35 L HN 0.215 nan 8.230 nan 0.000 0.431 36 S N -1.608 113.912 115.700 -0.299 0.000 2.368 36 S HA -0.166 4.309 4.470 0.008 0.000 0.225 36 S C 1.850 176.074 174.600 -0.626 0.000 1.030 36 S CA 1.001 58.775 58.200 -0.710 0.000 0.999 36 S CB -0.667 61.660 63.200 -1.455 0.000 0.844 36 S HN 0.533 nan 8.310 nan 0.000 0.459 37 E N 1.163 121.109 120.200 -0.423 0.000 2.077 37 E HA -0.047 4.308 4.350 0.008 0.000 0.193 37 E C 2.366 178.815 176.600 -0.252 0.000 0.989 37 E CA 1.140 57.367 56.400 -0.287 0.000 0.800 37 E CB -0.648 28.970 29.700 -0.137 0.000 0.746 37 E HN 0.487 nan 8.360 nan 0.000 0.452 38 V N 1.347 121.085 119.914 -0.295 0.000 2.358 38 V HA -0.246 3.879 4.120 0.008 0.000 0.246 38 V C 2.469 178.476 176.094 -0.145 0.000 1.047 38 V CA 1.585 63.753 62.300 -0.220 0.000 1.035 38 V CB -0.455 31.165 31.823 -0.338 0.000 0.658 38 V HN 0.252 nan 8.190 nan 0.000 0.452 39 M N -0.805 118.660 119.600 -0.226 0.000 2.159 39 M HA -0.144 4.341 4.480 0.008 0.000 0.263 39 M C 1.998 178.123 176.300 -0.292 0.000 1.063 39 M CA 1.818 56.943 55.300 -0.292 0.000 1.110 39 M CB -0.337 32.013 32.600 -0.417 0.000 1.374 39 M HN 0.275 nan 8.290 nan 0.000 0.411 40 L N -0.623 120.414 121.223 -0.309 0.000 2.478 40 L HA -0.112 4.233 4.340 0.008 0.000 0.223 40 L C 2.309 179.076 176.870 -0.173 0.000 1.140 40 L CA 0.391 55.080 54.840 -0.252 0.000 0.842 40 L CB -0.438 41.444 42.059 -0.294 0.000 0.953 40 L HN 0.365 nan 8.230 nan 0.000 0.452 41 Q N 0.139 119.845 119.800 -0.157 0.000 2.096 41 Q HA -0.219 4.126 4.340 0.008 0.000 0.204 41 Q C 1.121 177.033 176.000 -0.147 0.000 0.982 41 Q CA 1.454 57.180 55.803 -0.129 0.000 0.850 41 Q CB 0.090 28.762 28.738 -0.108 0.000 0.901 41 Q HN 0.575 nan 8.270 nan 0.000 0.422 42 Q N -0.792 118.910 119.800 -0.163 0.000 2.110 42 Q HA 0.188 4.533 4.340 0.008 0.000 0.232 42 Q C -0.961 174.971 176.000 -0.113 0.000 0.810 42 Q CA -0.033 55.648 55.803 -0.203 0.000 1.083 42 Q CB 1.891 30.367 28.738 -0.437 0.000 1.193 42 Q HN 0.031 nan 8.270 nan 0.000 0.471 43 T N 0.822 115.307 114.554 -0.116 0.000 2.933 43 T HA 0.210 4.565 4.350 0.008 0.000 0.305 43 T C -0.778 173.869 174.700 -0.089 0.000 1.092 43 T CA -0.857 61.178 62.100 -0.109 0.000 1.008 43 T CB 1.909 70.660 68.868 -0.195 0.000 1.102 43 T HN 0.204 nan 8.240 nan 0.000 0.469 44 Q N 1.729 121.498 119.800 -0.052 0.000 2.394 44 Q HA 0.436 4.781 4.340 0.008 0.000 0.248 44 Q C 0.728 176.730 176.000 0.003 0.000 0.992 44 Q CA -0.664 55.127 55.803 -0.019 0.000 0.888 44 Q CB 0.600 29.336 28.738 -0.003 0.000 1.257 44 Q HN 0.333 nan 8.270 nan 0.000 0.462 45 V N 2.374 122.315 119.914 0.045 0.000 2.324 45 V HA -0.345 3.780 4.120 0.008 0.000 0.250 45 V C 2.266 178.430 176.094 0.116 0.000 1.060 45 V CA 2.549 64.922 62.300 0.122 0.000 1.042 45 V CB -1.263 30.655 31.823 0.159 0.000 0.650 45 V HN 0.981 nan 8.190 nan 0.000 0.450 46 A N -0.697 122.165 122.820 0.070 0.000 1.969 46 A HA -0.189 4.136 4.320 0.008 0.000 0.218 46 A C 2.362 179.994 177.584 0.079 0.000 1.169 46 A CA 2.274 54.350 52.037 0.065 0.000 0.635 46 A CB -0.745 18.279 19.000 0.039 0.000 0.810 46 A HN 0.524 nan 8.150 nan 0.000 0.445 47 T N -0.620 113.973 114.554 0.065 0.000 2.857 47 T HA -0.064 4.291 4.350 0.008 0.000 0.266 47 T C 1.852 176.635 174.700 0.139 0.000 1.048 47 T CA 1.389 63.539 62.100 0.083 0.000 1.139 47 T CB -0.269 68.606 68.868 0.012 0.000 0.874 47 T HN 0.148 nan 8.240 nan 0.000 0.455 48 V N 1.449 121.408 119.914 0.075 0.000 2.427 48 V HA -0.110 4.015 4.120 0.008 0.000 0.248 48 V C 2.361 178.610 176.094 0.259 0.000 1.051 48 V CA 1.262 63.608 62.300 0.077 0.000 1.048 48 V CB -0.610 31.180 31.823 -0.056 0.000 0.666 48 V HN 0.473 nan 8.190 nan 0.000 0.456 49 I N 0.161 120.899 120.570 0.281 0.000 2.151 49 I HA -0.206 3.969 4.170 0.008 0.000 0.243 49 I C -0.119 176.167 176.117 0.282 0.000 1.080 49 I CA 1.927 63.419 61.300 0.320 0.000 1.339 49 I CB -1.437 36.662 38.000 0.166 0.000 1.039 49 I HN 0.372 nan 8.210 nan 0.000 0.409 50 P HA -0.162 nan 4.420 nan 0.000 0.218 50 P C 1.278 178.616 177.300 0.063 0.000 1.149 50 P CA 1.501 64.645 63.100 0.074 0.000 0.817 50 P CB -0.088 31.587 31.700 -0.043 0.000 0.785 51 Y N -2.222 118.136 120.300 0.098 0.000 2.200 51 Y HA -0.123 4.432 4.550 0.008 0.000 0.290 51 Y C 2.318 178.345 175.900 0.212 0.000 1.137 51 Y CA 1.066 59.232 58.100 0.109 0.000 1.163 51 Y CB -1.138 37.272 38.460 -0.084 0.000 0.988 51 Y HN -0.112 nan 8.280 nan 0.000 0.518 52 F N 1.237 121.316 119.950 0.215 0.000 2.095 52 F HA -0.223 4.309 4.527 0.009 0.000 0.298 52 F C 2.215 178.157 175.800 0.236 0.000 1.104 52 F CA 1.703 59.816 58.000 0.188 0.000 1.232 52 F CB -0.171 38.978 39.000 0.248 0.000 0.987 52 F HN -0.044 nan 8.300 nan 0.000 0.475 53 E N 0.404 120.788 120.200 0.307 0.000 2.110 53 E HA -0.199 4.156 4.350 0.008 0.000 0.193 53 E C 2.373 179.008 176.600 0.057 0.000 0.988 53 E CA 1.148 57.634 56.400 0.144 0.000 0.804 53 E CB -0.408 29.391 29.700 0.165 0.000 0.745 53 E HN 0.518 nan 8.360 nan 0.000 0.458 54 R N -0.406 120.145 120.500 0.085 0.000 2.081 54 R HA -0.087 4.258 4.340 0.008 0.000 0.235 54 R C 2.360 178.671 176.300 0.018 0.000 1.131 54 R CA 1.059 57.174 56.100 0.026 0.000 0.960 54 R CB -0.325 29.976 30.300 0.002 0.000 0.856 54 R HN 0.119 nan 8.270 nan 0.000 0.436 55 F N 0.455 120.408 119.950 0.004 0.000 2.134 55 F HA -0.170 4.362 4.527 0.009 0.000 0.299 55 F C 2.465 178.293 175.800 0.046 0.000 1.097 55 F CA 1.236 59.301 58.000 0.109 0.000 1.264 55 F CB -0.154 38.934 39.000 0.147 0.000 1.001 55 F HN -0.071 nan 8.300 nan 0.000 0.479 56 M N -0.485 119.125 119.600 0.017 0.000 2.213 56 M HA -0.125 4.360 4.480 0.008 0.000 0.263 56 M C 2.454 178.779 176.300 0.042 0.000 1.062 56 M CA 1.512 56.809 55.300 -0.004 0.000 1.105 56 M CB -1.771 30.711 32.600 -0.197 0.000 1.385 56 M HN 0.182 nan 8.290 nan 0.000 0.417 57 A N -0.129 122.681 122.820 -0.017 0.000 1.897 57 A HA -0.159 4.166 4.320 0.008 0.000 0.215 57 A C 2.331 179.849 177.584 -0.110 0.000 1.181 57 A CA 1.764 53.777 52.037 -0.040 0.000 0.620 57 A CB -0.475 18.495 19.000 -0.049 0.000 0.821 57 A HN 0.380 nan 8.150 nan 0.000 0.443 58 R N -1.157 119.189 120.500 -0.257 0.000 2.093 58 R HA 0.057 4.402 4.340 0.008 0.000 0.224 58 R C -0.733 175.239 176.300 -0.547 0.000 1.101 58 R CA 0.884 56.664 56.100 -0.533 0.000 0.979 58 R CB -0.384 29.348 30.300 -0.947 0.000 0.877 58 R HN 0.342 nan 8.270 nan 0.000 0.441 59 F N 0.286 120.284 119.950 0.079 0.000 2.449 59 F HA 0.437 4.968 4.527 0.008 0.000 0.344 59 F C -1.891 174.049 175.800 0.233 0.000 1.180 59 F CA -2.875 55.223 58.000 0.164 0.000 1.209 59 F CB 1.812 40.972 39.000 0.267 0.000 1.440 59 F HN -0.042 nan 8.300 nan 0.000 0.526 60 P HA -0.066 nan 4.420 nan 0.000 0.222 60 P C 0.519 177.953 177.300 0.223 0.000 1.147 60 P CA 1.312 64.559 63.100 0.245 0.000 0.790 60 P CB 0.197 31.979 31.700 0.136 0.000 0.780 61 T N -6.207 108.388 114.554 0.068 0.000 2.906 61 T HA 0.305 4.660 4.350 0.008 0.000 0.295 61 T C 0.737 175.138 174.700 -0.498 0.000 1.075 61 T CA -0.758 61.190 62.100 -0.254 0.000 1.005 61 T CB 1.536 70.344 68.868 -0.100 0.000 1.136 61 T HN -0.258 nan 8.240 nan 0.000 0.498 62 V N 1.619 121.044 119.914 -0.815 0.000 2.594 62 V HA -0.117 4.008 4.120 0.008 0.000 0.253 62 V C 2.365 178.392 176.094 -0.112 0.000 1.069 62 V CA 2.837 64.902 62.300 -0.391 0.000 1.082 62 V CB -1.173 30.527 31.823 -0.205 0.000 0.680 62 V HN 1.131 nan 8.190 nan 0.000 0.469 63 T N -0.268 114.228 114.554 -0.097 0.000 2.821 63 T HA -0.149 4.206 4.350 0.008 0.000 0.267 63 T C 1.574 176.291 174.700 0.028 0.000 1.046 63 T CA 1.555 63.636 62.100 -0.031 0.000 1.139 63 T CB -0.375 68.478 68.868 -0.024 0.000 0.871 63 T HN 0.602 nan 8.240 nan 0.000 0.454 64 D N 1.135 121.577 120.400 0.069 0.000 2.117 64 D HA -0.068 4.577 4.640 0.008 0.000 0.197 64 D C 2.103 178.540 176.300 0.229 0.000 0.987 64 D CA 0.742 54.853 54.000 0.185 0.000 0.829 64 D CB -0.293 40.658 40.800 0.251 0.000 0.961 64 D HN 0.209 nan 8.370 nan 0.000 0.460 65 L N 1.313 122.602 121.223 0.111 0.000 2.046 65 L HA -0.068 4.277 4.340 0.008 0.000 0.208 65 L C 2.242 179.122 176.870 0.017 0.000 1.077 65 L CA 1.723 56.448 54.840 -0.192 0.000 0.747 65 L CB -0.822 41.224 42.059 -0.022 0.000 0.896 65 L HN -0.054 nan 8.230 nan 0.000 0.432 66 A N -0.472 122.369 122.820 0.035 0.000 1.940 66 A HA -0.213 4.112 4.320 0.008 0.000 0.219 66 A C 2.002 179.604 177.584 0.030 0.000 1.176 66 A CA 1.923 53.937 52.037 -0.039 0.000 0.631 66 A CB -0.758 18.198 19.000 -0.074 0.000 0.814 66 A HN 0.600 nan 8.150 nan 0.000 0.446 67 N N 0.034 118.780 118.700 0.077 0.000 2.494 67 N HA 0.161 4.906 4.740 0.008 0.000 0.182 67 N C 0.602 176.204 175.510 0.155 0.000 1.076 67 N CA 0.776 53.883 53.050 0.095 0.000 0.908 67 N CB -0.404 38.131 38.487 0.079 0.000 0.967 67 N HN 0.491 nan 8.380 nan 0.000 0.449 68 A N 1.564 124.513 122.820 0.215 0.000 2.351 68 A HA 0.420 4.745 4.320 0.008 0.000 0.257 68 A C -2.203 175.485 177.584 0.173 0.000 1.087 68 A CA -0.989 51.178 52.037 0.216 0.000 0.798 68 A CB -0.119 19.059 19.000 0.296 0.000 1.033 68 A HN -0.026 nan 8.150 nan 0.000 0.488 69 P HA 0.104 nan 4.420 nan 0.000 0.271 69 P C 0.888 178.138 177.300 -0.083 0.000 1.216 69 P CA -0.435 62.698 63.100 0.054 0.000 0.771 69 P CB 0.526 32.254 31.700 0.047 0.000 0.864 70 L N 3.120 124.269 121.223 -0.123 0.000 2.081 70 L HA -0.214 4.131 4.340 0.008 0.000 0.212 70 L C 1.264 178.076 176.870 -0.098 0.000 1.080 70 L CA 2.137 56.813 54.840 -0.273 0.000 0.754 70 L CB -1.009 41.010 42.059 -0.065 0.000 0.893 70 L HN 0.235 nan 8.230 nan 0.000 0.433 71 D N -0.572 119.819 120.400 -0.015 0.000 2.218 71 D HA -0.217 4.428 4.640 0.008 0.000 0.204 71 D C 2.039 178.390 176.300 0.084 0.000 0.976 71 D CA 1.305 55.327 54.000 0.036 0.000 0.853 71 D CB 0.013 40.830 40.800 0.029 0.000 0.939 71 D HN 0.627 nan 8.370 nan 0.000 0.481 72 E N 0.432 120.674 120.200 0.070 0.000 2.072 72 E HA -0.127 4.228 4.350 0.008 0.000 0.191 72 E C 1.970 178.699 176.600 0.215 0.000 0.985 72 E CA 0.690 57.172 56.400 0.136 0.000 0.801 72 E CB 0.190 29.969 29.700 0.133 0.000 0.750 72 E HN -0.010 nan 8.360 nan 0.000 0.452 73 V N 1.376 121.372 119.914 0.138 0.000 2.287 73 V HA -0.290 3.835 4.120 0.008 0.000 0.248 73 V C 2.478 178.775 176.094 0.339 0.000 1.053 73 V CA 1.719 64.137 62.300 0.197 0.000 1.027 73 V CB -0.541 31.253 31.823 -0.047 0.000 0.646 73 V HN 0.354 nan 8.190 nan 0.000 0.447 74 L N -0.522 120.847 121.223 0.242 0.000 2.083 74 L HA -0.227 4.118 4.340 0.008 0.000 0.209 74 L C 2.600 179.727 176.870 0.428 0.000 1.083 74 L CA 2.111 57.155 54.840 0.339 0.000 0.752 74 L CB -0.869 41.309 42.059 0.198 0.000 0.899 74 L HN 0.471 nan 8.230 nan 0.000 0.433 75 H N 0.402 119.618 119.070 0.244 0.000 2.321 75 H HA -0.162 4.399 4.556 0.008 0.000 0.300 75 H C 2.162 177.657 175.328 0.278 0.000 1.087 75 H CA 1.704 57.883 56.048 0.218 0.000 1.319 75 H CB -0.062 29.775 29.762 0.125 0.000 1.379 75 H HN 0.150 nan 8.280 nan 0.000 0.501 76 L N -0.722 120.654 121.223 0.255 0.000 2.201 76 L HA -0.167 4.178 4.340 0.008 0.000 0.212 76 L C 2.278 179.494 176.870 0.576 0.000 1.105 76 L CA 0.623 55.608 54.840 0.241 0.000 0.775 76 L CB -0.370 41.696 42.059 0.012 0.000 0.913 76 L HN 0.543 nan 8.230 nan 0.000 0.440 77 W N 0.690 122.249 121.300 0.432 0.000 2.584 77 W HA -0.043 4.622 4.660 0.008 0.000 0.264 77 W C 0.439 177.047 176.519 0.147 0.000 1.264 77 W CA 0.451 57.967 57.345 0.284 0.000 1.306 77 W CB 0.008 29.562 29.460 0.157 0.000 1.110 77 W HN -0.036 nan 8.180 nan 0.000 0.606 78 T N 1.195 115.990 114.554 0.402 0.000 2.800 78 T HA 0.196 4.551 4.350 0.008 0.000 0.283 78 T C 1.066 175.882 174.700 0.194 0.000 0.999 78 T CA 1.597 63.893 62.100 0.328 0.000 1.176 78 T CB 0.010 69.001 68.868 0.205 0.000 0.973 78 T HN 0.428 nan 8.240 nan 0.000 0.519 79 G N 2.628 111.475 108.800 0.079 0.000 2.238 79 G HA2 -0.209 3.756 3.960 0.008 0.000 0.217 79 G HA3 -0.209 3.756 3.960 0.008 0.000 0.217 79 G C 0.798 175.513 174.900 -0.308 0.000 0.996 79 G CA 0.002 45.096 45.100 -0.010 0.000 0.632 79 G HN 0.647 nan 8.290 nan 0.000 0.503 80 L N 1.352 122.166 121.223 -0.682 0.000 2.509 80 L HA 0.448 4.793 4.340 0.008 0.000 0.222 80 L C 1.818 178.424 176.870 -0.440 0.000 1.123 80 L CA 0.841 55.168 54.840 -0.856 0.000 0.856 80 L CB -0.392 40.684 42.059 -1.638 0.000 0.985 80 L HN 1.092 nan 8.230 nan 0.000 0.456 81 G N -0.970 107.597 108.800 -0.388 0.000 2.888 81 G HA2 -0.336 3.629 3.960 0.008 0.000 0.441 81 G HA3 -0.336 3.629 3.960 0.008 0.000 0.441 81 G C -0.387 174.461 174.900 -0.088 0.000 1.461 81 G CA -0.283 44.669 45.100 -0.247 0.000 0.897 81 G HN 0.241 nan 8.290 nan 0.000 0.547 82 Y N -2.609 117.723 120.300 0.054 0.000 3.001 82 Y HA -0.208 4.348 4.550 0.009 0.000 0.187 82 Y C 1.395 177.349 175.900 0.091 0.000 1.462 82 Y CA 1.233 59.391 58.100 0.096 0.000 0.936 82 Y CB -2.221 36.273 38.460 0.058 0.000 1.337 82 Y HN 0.670 nan 8.280 nan 0.000 0.428 83 Y N -1.095 119.291 120.300 0.143 0.000 2.571 83 Y HA -0.034 4.521 4.550 0.009 0.000 0.294 83 Y C 2.176 178.003 175.900 -0.121 0.000 1.141 83 Y CA 0.808 58.893 58.100 -0.025 0.000 1.308 83 Y CB -0.197 38.267 38.460 0.006 0.000 1.002 83 Y HN 0.597 nan 8.280 nan 0.000 0.551 84 A N 0.477 123.362 122.820 0.109 0.000 2.024 84 A HA -0.219 4.106 4.320 0.008 0.000 0.220 84 A C 2.285 179.832 177.584 -0.062 0.000 1.164 84 A CA 1.421 53.478 52.037 0.032 0.000 0.643 84 A CB -0.443 18.599 19.000 0.070 0.000 0.806 84 A HN 0.419 nan 8.150 nan 0.000 0.451 85 R N -0.620 119.819 120.500 -0.102 0.000 2.081 85 R HA -0.107 4.238 4.340 0.008 0.000 0.235 85 R C 2.430 178.423 176.300 -0.513 0.000 1.131 85 R CA 1.285 57.261 56.100 -0.208 0.000 0.960 85 R CB -0.406 29.845 30.300 -0.081 0.000 0.856 85 R HN 0.525 nan 8.270 nan 0.000 0.436 86 A N 1.050 123.351 122.820 -0.865 0.000 1.929 86 A HA -0.094 4.231 4.320 0.008 0.000 0.216 86 A C 2.053 179.419 177.584 -0.364 0.000 1.176 86 A CA 0.802 52.234 52.037 -1.008 0.000 0.628 86 A CB -0.222 17.972 19.000 -1.344 0.000 0.816 86 A HN 0.185 nan 8.150 nan 0.000 0.444 87 R N -0.110 120.269 120.500 -0.202 0.000 2.081 87 R HA -0.104 4.241 4.340 0.008 0.000 0.235 87 R C 1.696 177.995 176.300 -0.003 0.000 1.131 87 R CA 1.472 57.544 56.100 -0.046 0.000 0.960 87 R CB -0.375 29.917 30.300 -0.014 0.000 0.856 87 R HN 0.469 nan 8.270 nan 0.000 0.436 88 N N 1.015 119.696 118.700 -0.031 0.000 2.244 88 N HA -0.138 4.607 4.740 0.008 0.000 0.183 88 N C 1.769 177.334 175.510 0.092 0.000 1.016 88 N CA 0.750 53.814 53.050 0.023 0.000 0.866 88 N CB -0.190 38.309 38.487 0.019 0.000 0.980 88 N HN 0.103 nan 8.380 nan 0.000 0.430 89 L N 0.786 122.028 121.223 0.033 0.000 2.012 89 L HA -0.171 4.174 4.340 0.008 0.000 0.210 89 L C 2.323 179.383 176.870 0.317 0.000 1.073 89 L CA 1.762 56.699 54.840 0.162 0.000 0.748 89 L CB -0.589 41.361 42.059 -0.182 0.000 0.891 89 L HN 0.329 nan 8.230 nan 0.000 0.431 90 H N -0.476 118.629 119.070 0.059 0.000 2.357 90 H HA -0.162 4.399 4.556 0.008 0.000 0.301 90 H C 2.116 177.480 175.328 0.060 0.000 1.082 90 H CA 1.717 57.802 56.048 0.062 0.000 1.342 90 H CB 0.302 30.069 29.762 0.007 0.000 1.389 90 H HN 0.355 nan 8.280 nan 0.000 0.511 91 K N 0.182 120.602 120.400 0.033 0.000 2.063 91 K HA -0.108 4.217 4.320 0.008 0.000 0.208 91 K C 2.354 178.925 176.600 -0.049 0.000 1.048 91 K CA 1.030 57.287 56.287 -0.050 0.000 0.928 91 K CB -0.031 32.463 32.500 -0.009 0.000 0.713 91 K HN 0.234 nan 8.250 nan 0.000 0.442 92 A N 1.376 124.219 122.820 0.039 0.000 1.930 92 A HA -0.072 4.253 4.320 0.008 0.000 0.217 92 A C 2.353 179.839 177.584 -0.163 0.000 1.175 92 A CA 1.672 53.685 52.037 -0.039 0.000 0.627 92 A CB -0.612 18.445 19.000 0.095 0.000 0.815 92 A HN 0.326 nan 8.150 nan 0.000 0.443 93 A N -0.531 122.280 122.820 -0.015 0.000 1.902 93 A HA -0.223 4.102 4.320 0.008 0.000 0.217 93 A C 2.116 179.612 177.584 -0.147 0.000 1.181 93 A CA 1.691 53.694 52.037 -0.057 0.000 0.623 93 A CB -0.586 18.507 19.000 0.155 0.000 0.818 93 A HN 0.646 nan 8.150 nan 0.000 0.443 94 Q N -1.063 118.628 119.800 -0.182 0.000 2.124 94 Q HA -0.249 4.096 4.340 0.008 0.000 0.202 94 Q C 2.326 178.224 176.000 -0.170 0.000 0.977 94 Q CA 1.690 57.378 55.803 -0.192 0.000 0.850 94 Q CB -0.179 28.417 28.738 -0.237 0.000 0.901 94 Q HN 0.866 nan 8.270 nan 0.000 0.429 95 Q N 0.326 120.022 119.800 -0.173 0.000 2.084 95 Q HA -0.150 4.194 4.340 0.008 0.000 0.202 95 Q C 2.026 177.906 176.000 -0.200 0.000 0.978 95 Q CA 1.303 56.998 55.803 -0.180 0.000 0.844 95 Q CB 0.155 28.798 28.738 -0.159 0.000 0.898 95 Q HN 0.218 nan 8.270 nan 0.000 0.426 96 V N 0.936 120.712 119.914 -0.230 0.000 2.343 96 V HA -0.253 3.872 4.120 0.008 0.000 0.247 96 V C 2.353 178.354 176.094 -0.155 0.000 1.051 96 V CA 1.763 63.933 62.300 -0.217 0.000 1.036 96 V CB -0.999 30.541 31.823 -0.471 0.000 0.654 96 V HN 0.530 nan 8.190 nan 0.000 0.451 97 A N -0.384 122.344 122.820 -0.154 0.000 1.930 97 A HA -0.187 4.138 4.320 0.008 0.000 0.217 97 A C 2.382 179.895 177.584 -0.118 0.000 1.175 97 A CA 2.439 54.408 52.037 -0.113 0.000 0.627 97 A CB -0.733 18.208 19.000 -0.098 0.000 0.815 97 A HN 0.518 nan 8.150 nan 0.000 0.443 98 T N -0.111 114.355 114.554 -0.147 0.000 2.852 98 T HA 0.100 4.455 4.350 0.008 0.000 0.256 98 T C 1.749 176.330 174.700 -0.200 0.000 1.038 98 T CA 1.229 63.240 62.100 -0.149 0.000 1.141 98 T CB -0.216 68.566 68.868 -0.144 0.000 0.869 98 T HN 0.320 nan 8.240 nan 0.000 0.439 99 L N -0.205 120.826 121.223 -0.320 0.000 2.307 99 L HA 0.132 4.477 4.340 0.008 0.000 0.211 99 L C 1.586 178.101 176.870 -0.592 0.000 1.099 99 L CA 0.878 55.409 54.840 -0.516 0.000 0.816 99 L CB -0.111 41.460 42.059 -0.814 0.000 0.952 99 L HN 0.330 nan 8.230 nan 0.000 0.455 100 H N -0.526 118.464 119.070 -0.133 0.000 2.567 100 H HA 0.268 4.830 4.556 0.009 0.000 0.267 100 H C 1.198 176.466 175.328 -0.099 0.000 1.148 100 H CA 0.424 56.397 56.048 -0.125 0.000 1.031 100 H CB 0.687 30.341 29.762 -0.181 0.000 1.691 100 H HN 0.270 nan 8.280 nan 0.000 0.588 101 G N 1.160 109.945 108.800 -0.025 0.000 2.258 101 G HA2 -0.297 3.668 3.960 0.008 0.000 0.274 101 G HA3 -0.297 3.668 3.960 0.008 0.000 0.274 101 G C 1.336 176.223 174.900 -0.021 0.000 1.021 101 G CA 0.804 45.889 45.100 -0.024 0.000 0.798 101 G HN 0.913 nan 8.290 nan 0.000 0.507 102 G N -1.318 107.461 108.800 -0.037 0.000 2.159 102 G HA2 -0.260 3.705 3.960 0.008 0.000 0.256 102 G HA3 -0.260 3.705 3.960 0.008 0.000 0.256 102 G C 0.224 175.110 174.900 -0.024 0.000 0.977 102 G CA 1.380 46.453 45.100 -0.044 0.000 0.652 102 G HN 1.373 nan 8.290 nan 0.000 0.531 103 K N -0.078 120.320 120.400 -0.003 0.000 2.323 103 K HA 0.618 4.943 4.320 0.008 0.000 0.259 103 K C -0.315 176.289 176.600 0.007 0.000 0.947 103 K CA -1.153 55.155 56.287 0.035 0.000 0.819 103 K CB 0.661 33.185 32.500 0.039 0.000 1.109 103 K HN -0.066 nan 8.250 nan 0.000 0.429 104 F N 5.723 125.627 119.950 -0.076 0.000 2.608 104 F HA 0.033 4.565 4.527 0.009 0.000 0.380 104 F C -1.386 174.292 175.800 -0.203 0.000 1.083 104 F CA -0.714 57.199 58.000 -0.146 0.000 1.266 104 F CB 0.463 39.410 39.000 -0.089 0.000 1.076 104 F HN 0.492 nan 8.300 nan 0.000 0.574 105 P HA 0.033 nan 4.420 nan 0.000 0.272 105 P C -0.776 176.462 177.300 -0.103 0.000 1.230 105 P CA -0.021 62.852 63.100 -0.380 0.000 0.788 105 P CB 0.734 31.931 31.700 -0.838 0.000 0.949 106 E N -0.769 119.390 120.200 -0.068 0.000 2.660 106 E HA 0.097 4.452 4.350 0.008 0.000 0.216 106 E C 0.095 176.720 176.600 0.041 0.000 0.986 106 E CA -0.021 56.389 56.400 0.017 0.000 1.037 106 E CB 0.672 30.391 29.700 0.031 0.000 1.041 106 E HN 0.549 nan 8.360 nan 0.000 0.480 107 T N -2.980 111.577 114.554 0.004 0.000 2.918 107 T HA 0.276 4.631 4.350 0.008 0.000 0.286 107 T C 0.574 175.283 174.700 0.015 0.000 1.026 107 T CA -0.802 61.334 62.100 0.060 0.000 1.031 107 T CB 1.411 70.308 68.868 0.050 0.000 1.046 107 T HN -0.026 nan 8.240 nan 0.000 0.479 108 F N 1.428 121.326 119.950 -0.086 0.000 2.102 108 F HA -0.035 4.498 4.527 0.009 0.000 0.298 108 F C 2.334 178.035 175.800 -0.165 0.000 1.105 108 F CA 1.616 59.468 58.000 -0.248 0.000 1.239 108 F CB -0.062 38.680 39.000 -0.429 0.000 0.991 108 F HN 0.610 nan 8.300 nan 0.000 0.474 109 E N 0.500 120.736 120.200 0.060 0.000 2.106 109 E HA -0.198 4.157 4.350 0.008 0.000 0.192 109 E C 2.092 178.632 176.600 -0.101 0.000 0.984 109 E CA 1.503 57.899 56.400 -0.007 0.000 0.806 109 E CB -0.396 29.334 29.700 0.049 0.000 0.750 109 E HN 0.620 nan 8.360 nan 0.000 0.458 110 E N 0.094 120.233 120.200 -0.102 0.000 2.152 110 E HA -0.077 4.278 4.350 0.008 0.000 0.192 110 E C 2.134 178.612 176.600 -0.203 0.000 0.983 110 E CA 0.633 56.963 56.400 -0.118 0.000 0.818 110 E CB 0.196 29.807 29.700 -0.148 0.000 0.758 110 E HN 0.010 nan 8.360 nan 0.000 0.467 111 V N 1.145 120.902 119.914 -0.262 0.000 2.407 111 V HA -0.165 3.960 4.120 0.008 0.000 0.245 111 V C 2.260 178.179 176.094 -0.292 0.000 1.041 111 V CA 1.666 63.807 62.300 -0.266 0.000 1.040 111 V CB -0.488 31.193 31.823 -0.236 0.000 0.671 111 V HN 0.295 nan 8.190 nan 0.000 0.455 112 A N 0.073 122.631 122.820 -0.436 0.000 2.070 112 A HA -0.021 4.304 4.320 0.008 0.000 0.220 112 A C 2.254 179.732 177.584 -0.177 0.000 1.159 112 A CA 1.629 53.453 52.037 -0.354 0.000 0.656 112 A CB -0.533 18.195 19.000 -0.453 0.000 0.800 112 A HN 0.564 nan 8.150 nan 0.000 0.453 113 A N -0.617 122.114 122.820 -0.148 0.000 2.168 113 A HA 0.316 4.641 4.320 0.008 0.000 0.215 113 A C 0.913 178.447 177.584 -0.083 0.000 1.152 113 A CA 0.011 51.994 52.037 -0.090 0.000 0.716 113 A CB -0.441 18.519 19.000 -0.066 0.000 0.794 113 A HN 0.455 nan 8.150 nan 0.000 0.465 114 L N 1.168 122.327 121.223 -0.106 0.000 2.416 114 L HA 0.214 4.559 4.340 0.008 0.000 0.272 114 L C -2.208 174.647 176.870 -0.025 0.000 1.161 114 L CA -1.933 52.853 54.840 -0.091 0.000 0.845 114 L CB 0.335 42.306 42.059 -0.147 0.000 1.119 114 L HN 0.044 nan 8.230 nan 0.000 0.464 115 P HA 0.058 nan 4.420 nan 0.000 0.268 115 P C 0.780 178.126 177.300 0.076 0.000 1.205 115 P CA 0.466 63.581 63.100 0.024 0.000 0.771 115 P CB 0.847 32.557 31.700 0.018 0.000 0.858 116 G N 1.077 109.913 108.800 0.060 0.000 2.199 116 G HA2 -0.199 3.766 3.960 0.008 0.000 0.254 116 G HA3 -0.199 3.766 3.960 0.008 0.000 0.254 116 G C -0.139 174.817 174.900 0.094 0.000 0.982 116 G CA -0.018 45.128 45.100 0.076 0.000 0.632 116 G HN 0.548 nan 8.290 nan 0.000 0.529 117 V N 1.395 121.361 119.914 0.086 0.000 2.350 117 V HA 0.739 4.864 4.120 0.008 0.000 0.285 117 V C 1.013 177.112 176.094 0.008 0.000 1.014 117 V CA -0.042 62.303 62.300 0.075 0.000 0.831 117 V CB 1.007 32.882 31.823 0.087 0.000 1.000 117 V HN 0.676 nan 8.190 nan 0.000 0.433 118 G N 3.172 111.986 108.800 0.023 0.000 2.583 118 G HA2 0.356 4.321 3.960 0.008 0.000 0.280 118 G HA3 0.356 4.321 3.960 0.008 0.000 0.280 118 G C 0.697 175.611 174.900 0.024 0.000 1.376 118 G CA -0.454 44.660 45.100 0.024 0.000 1.043 118 G HN 0.617 nan 8.290 nan 0.000 0.538 119 R N -1.045 119.508 120.500 0.088 0.000 2.073 119 R HA -0.099 4.246 4.340 0.008 0.000 0.234 119 R C 2.625 179.096 176.300 0.284 0.000 1.134 119 R CA 2.089 58.284 56.100 0.158 0.000 0.952 119 R CB -0.540 29.760 30.300 0.000 0.000 0.850 119 R HN 0.463 nan 8.270 nan 0.000 0.433 120 S N -0.848 115.090 115.700 0.398 0.000 2.355 120 S HA -0.091 4.384 4.470 0.008 0.000 0.222 120 S C 1.727 176.461 174.600 0.224 0.000 1.031 120 S CA 1.755 60.216 58.200 0.435 0.000 0.993 120 S CB -0.217 63.183 63.200 0.333 0.000 0.859 120 S HN 0.502 nan 8.310 nan 0.000 0.453 121 T N 2.078 116.712 114.554 0.134 0.000 2.788 121 T HA 0.022 4.377 4.350 0.008 0.000 0.268 121 T C 2.022 176.754 174.700 0.053 0.000 1.044 121 T CA 1.213 63.365 62.100 0.086 0.000 1.139 121 T CB -0.615 68.299 68.868 0.077 0.000 0.867 121 T HN 0.500 nan 8.240 nan 0.000 0.454 122 A N 1.499 124.292 122.820 -0.046 0.000 1.877 122 A HA 0.083 4.408 4.320 0.008 0.000 0.216 122 A C 2.654 180.162 177.584 -0.127 0.000 1.186 122 A CA 1.883 53.773 52.037 -0.245 0.000 0.620 122 A CB -1.400 17.121 19.000 -0.798 0.000 0.822 122 A HN 0.508 nan 8.150 nan 0.000 0.443 123 G N -0.660 108.202 108.800 0.103 0.000 2.422 123 G HA2 0.005 3.970 3.960 0.008 0.000 0.218 123 G HA3 0.005 3.970 3.960 0.008 0.000 0.218 123 G C 1.710 176.751 174.900 0.236 0.000 1.146 123 G CA 1.490 46.745 45.100 0.257 0.000 0.769 123 G HN 0.803 nan 8.290 nan 0.000 0.547 124 A N 0.809 123.735 122.820 0.176 0.000 1.877 124 A HA 0.058 4.383 4.320 0.008 0.000 0.216 124 A C 2.396 180.049 177.584 0.115 0.000 1.186 124 A CA 1.286 53.408 52.037 0.143 0.000 0.620 124 A CB -0.369 18.691 19.000 0.100 0.000 0.822 124 A HN 0.360 nan 8.150 nan 0.000 0.443 125 I N -0.380 120.240 120.570 0.083 0.000 2.163 125 I HA -0.277 3.898 4.170 0.008 0.000 0.243 125 I C 2.399 178.555 176.117 0.066 0.000 1.085 125 I CA 1.290 62.620 61.300 0.049 0.000 1.347 125 I CB -0.305 37.708 38.000 0.022 0.000 1.044 125 I HN 0.286 nan 8.210 nan 0.000 0.408 126 L N 0.064 121.350 121.223 0.104 0.000 2.109 126 L HA -0.158 4.187 4.340 0.008 0.000 0.207 126 L C 2.808 179.803 176.870 0.208 0.000 1.086 126 L CA 1.518 56.457 54.840 0.166 0.000 0.760 126 L CB -0.607 41.595 42.059 0.239 0.000 0.910 126 L HN 0.359 nan 8.230 nan 0.000 0.437 127 S N 0.130 115.981 115.700 0.253 0.000 2.357 127 S HA -0.115 4.360 4.470 0.008 0.000 0.221 127 S C 1.940 176.633 174.600 0.153 0.000 1.031 127 S CA 0.815 59.146 58.200 0.219 0.000 0.982 127 S CB -0.691 62.666 63.200 0.262 0.000 0.853 127 S HN 0.328 nan 8.310 nan 0.000 0.458 128 L N 2.046 123.351 121.223 0.137 0.000 2.109 128 L HA 0.032 4.377 4.340 0.008 0.000 0.207 128 L C 2.999 179.930 176.870 0.102 0.000 1.086 128 L CA 1.289 56.198 54.840 0.115 0.000 0.760 128 L CB -0.573 41.553 42.059 0.112 0.000 0.910 128 L HN 0.598 nan 8.230 nan 0.000 0.437 129 S N -1.179 114.574 115.700 0.088 0.000 2.503 129 S HA 0.124 4.599 4.470 0.008 0.000 0.217 129 S C 1.451 176.093 174.600 0.071 0.000 0.999 129 S CA 0.099 58.343 58.200 0.074 0.000 0.914 129 S CB 0.193 63.418 63.200 0.041 0.000 0.782 129 S HN 0.385 nan 8.310 nan 0.000 0.520 130 L N -0.072 121.196 121.223 0.076 0.000 3.360 130 L HA 0.446 4.791 4.340 0.008 0.000 0.303 130 L C 1.393 178.294 176.870 0.051 0.000 1.218 130 L CA 0.205 55.083 54.840 0.063 0.000 1.059 130 L CB 0.600 42.697 42.059 0.063 0.000 1.468 130 L HN 0.464 nan 8.230 nan 0.000 0.614 131 G N 0.747 109.589 108.800 0.069 0.000 2.148 131 G HA2 -0.227 3.738 3.960 0.008 0.000 0.254 131 G HA3 -0.227 3.738 3.960 0.008 0.000 0.254 131 G C 0.205 175.088 174.900 -0.028 0.000 0.981 131 G CA 0.032 45.167 45.100 0.058 0.000 0.670 131 G HN 0.124 nan 8.290 nan 0.000 0.528 132 K N 0.351 120.740 120.400 -0.018 0.000 2.168 132 K HA 0.332 4.657 4.320 0.008 0.000 0.258 132 K C 0.219 176.712 176.600 -0.177 0.000 1.010 132 K CA -0.361 55.810 56.287 -0.193 0.000 0.929 132 K CB 0.255 32.799 32.500 0.073 0.000 0.998 132 K HN 0.569 nan 8.250 nan 0.000 0.479 133 H N 1.373 120.247 119.070 -0.326 0.000 2.745 133 H HA 0.234 4.796 4.556 0.010 0.000 0.235 133 H C -0.848 174.153 175.328 -0.545 0.000 1.815 133 H CA -0.380 55.470 56.048 -0.329 0.000 1.321 133 H CB -0.475 29.113 29.762 -0.290 0.000 1.716 133 H HN 0.186 nan 8.280 nan 0.000 0.546 134 F N 2.516 122.561 119.950 0.158 0.000 2.532 134 F HA 0.369 4.901 4.527 0.008 0.000 0.321 134 F C -2.163 173.745 175.800 0.179 0.000 1.089 134 F CA -2.860 55.221 58.000 0.137 0.000 0.926 134 F CB 1.813 40.916 39.000 0.172 0.000 1.168 134 F HN 0.230 nan 8.300 nan 0.000 0.459 135 P HA 0.563 nan 4.420 nan 0.000 0.281 135 P C -0.950 176.614 177.300 0.439 0.000 1.281 135 P CA -0.343 62.974 63.100 0.362 0.000 0.811 135 P CB 2.023 33.910 31.700 0.312 0.000 1.154 136 I N -2.881 117.871 120.570 0.302 0.000 3.067 136 I HA 0.719 4.894 4.170 0.008 0.000 0.312 136 I C -0.863 175.195 176.117 -0.098 0.000 1.073 136 I CA -1.410 60.018 61.300 0.213 0.000 1.016 136 I CB 2.100 40.192 38.000 0.153 0.000 1.227 136 I HN 0.106 nan 8.210 nan 0.000 0.456 137 L N 3.348 124.416 121.223 -0.258 0.000 2.367 137 L HA 0.350 4.695 4.340 0.008 0.000 0.263 137 L C -1.050 175.655 176.870 -0.276 0.000 1.473 137 L CA -0.036 54.492 54.840 -0.518 0.000 0.807 137 L CB 0.179 41.397 42.059 -1.403 0.000 0.968 137 L HN 0.892 nan 8.230 nan 0.000 0.520 138 D N -0.147 120.170 120.400 -0.137 0.000 2.539 138 D HA 0.384 5.029 4.640 0.008 0.000 0.276 138 D C 1.250 177.495 176.300 -0.091 0.000 1.206 138 D CA 0.050 53.999 54.000 -0.086 0.000 1.081 138 D CB 0.411 41.183 40.800 -0.046 0.000 1.142 138 D HN 0.156 nan 8.370 nan 0.000 0.595 139 G N -0.828 107.935 108.800 -0.062 0.000 2.422 139 G HA2 -0.241 3.724 3.960 0.008 0.000 0.218 139 G HA3 -0.241 3.724 3.960 0.008 0.000 0.218 139 G C 1.261 176.137 174.900 -0.040 0.000 1.140 139 G CA 0.291 45.362 45.100 -0.048 0.000 0.775 139 G HN 0.424 nan 8.290 nan 0.000 0.545 140 N N 0.589 119.265 118.700 -0.041 0.000 2.084 140 N HA -0.109 4.636 4.740 0.008 0.000 0.190 140 N C 2.370 177.854 175.510 -0.044 0.000 1.030 140 N CA 1.329 54.357 53.050 -0.038 0.000 0.849 140 N CB -0.517 37.948 38.487 -0.035 0.000 1.012 140 N HN 0.200 nan 8.380 nan 0.000 0.423 141 V N 1.797 121.677 119.914 -0.058 0.000 2.358 141 V HA -0.172 3.953 4.120 0.008 0.000 0.246 141 V C 2.218 178.276 176.094 -0.061 0.000 1.047 141 V CA 1.377 63.642 62.300 -0.060 0.000 1.035 141 V CB -0.431 31.343 31.823 -0.082 0.000 0.658 141 V HN 0.273 nan 8.190 nan 0.000 0.452 142 K N -0.082 120.263 120.400 -0.092 0.000 2.074 142 K HA -0.257 4.068 4.320 0.008 0.000 0.209 142 K C 2.409 179.001 176.600 -0.014 0.000 1.048 142 K CA 1.916 58.153 56.287 -0.083 0.000 0.926 142 K CB -0.257 32.187 32.500 -0.092 0.000 0.713 142 K HN 0.317 nan 8.250 nan 0.000 0.444 143 R N 0.714 121.215 120.500 0.001 0.000 2.066 143 R HA -0.101 4.244 4.340 0.008 0.000 0.232 143 R C 2.152 178.479 176.300 0.045 0.000 1.131 143 R CA 1.086 57.208 56.100 0.037 0.000 0.955 143 R CB -0.097 30.219 30.300 0.027 0.000 0.851 143 R HN -0.025 nan 8.270 nan 0.000 0.432 144 V N 1.304 121.233 119.914 0.024 0.000 2.295 144 V HA -0.252 3.873 4.120 0.008 0.000 0.246 144 V C 2.320 178.482 176.094 0.114 0.000 1.049 144 V CA 1.729 64.054 62.300 0.042 0.000 1.024 144 V CB -0.382 31.457 31.823 0.026 0.000 0.648 144 V HN 0.334 nan 8.190 nan 0.000 0.447 145 L N 0.022 121.317 121.223 0.120 0.000 2.056 145 L HA -0.099 4.246 4.340 0.008 0.000 0.207 145 L C 2.704 179.657 176.870 0.139 0.000 1.078 145 L CA 1.484 56.426 54.840 0.171 0.000 0.749 145 L CB -0.797 41.298 42.059 0.059 0.000 0.901 145 L HN 0.345 nan 8.230 nan 0.000 0.433 146 A N 0.083 122.946 122.820 0.071 0.000 1.969 146 A HA -0.173 4.152 4.320 0.008 0.000 0.218 146 A C 2.391 179.954 177.584 -0.035 0.000 1.169 146 A CA 1.330 53.398 52.037 0.053 0.000 0.635 146 A CB -0.370 18.695 19.000 0.108 0.000 0.810 146 A HN 0.307 nan 8.150 nan 0.000 0.445 147 R N -1.484 119.032 120.500 0.027 0.000 2.062 147 R HA -0.091 4.254 4.340 0.008 0.000 0.229 147 R C 2.358 178.583 176.300 -0.125 0.000 1.128 147 R CA 1.326 57.417 56.100 -0.015 0.000 0.960 147 R CB -0.858 29.517 30.300 0.125 0.000 0.855 147 R HN 0.608 nan 8.270 nan 0.000 0.432 148 C N -0.036 119.221 119.300 -0.070 0.000 2.413 148 C HA -0.122 4.343 4.460 0.008 0.000 0.276 148 C C 1.769 176.536 174.990 -0.370 0.000 1.248 148 C CA 0.739 59.639 59.018 -0.196 0.000 1.742 148 C CB -0.611 27.058 27.740 -0.118 0.000 2.017 148 C HN 0.473 nan 8.230 nan 0.000 0.481 149 Y N 0.265 120.509 120.300 -0.094 0.000 2.507 149 Y HA 0.466 5.024 4.550 0.012 0.000 0.254 149 Y C 1.355 177.120 175.900 -0.224 0.000 1.171 149 Y CA 0.610 58.640 58.100 -0.116 0.000 1.238 149 Y CB -0.486 37.922 38.460 -0.086 0.000 1.148 149 Y HN 0.304 nan 8.280 nan 0.000 0.525 150 A N 0.162 122.757 122.820 -0.375 0.000 2.519 150 A HA -0.179 4.146 4.320 0.008 0.000 0.297 150 A C -0.292 177.083 177.584 -0.348 0.000 1.472 150 A CA 0.524 52.049 52.037 -0.853 0.000 0.739 150 A CB -2.255 16.445 19.000 -0.500 0.000 1.096 150 A HN 0.093 nan 8.150 nan 0.000 0.414 151 V N 2.698 122.509 119.914 -0.171 0.000 2.338 151 V HA 0.398 4.523 4.120 0.008 0.000 0.255 151 V C 1.182 177.438 176.094 0.270 0.000 1.082 151 V CA 0.298 62.638 62.300 0.067 0.000 0.951 151 V CB 0.454 32.305 31.823 0.046 0.000 1.102 151 V HN 1.112 nan 8.190 nan 0.000 0.489 152 S N 3.840 119.737 115.700 0.328 0.000 2.661 152 S HA 0.859 5.333 4.470 0.008 0.000 0.265 152 S C 0.436 175.141 174.600 0.175 0.000 1.225 152 S CA 0.088 58.463 58.200 0.292 0.000 0.986 152 S CB 1.424 64.756 63.200 0.219 0.000 1.008 152 S HN 2.022 nan 8.310 nan 0.000 0.565 153 G N -1.050 107.839 108.800 0.148 0.000 2.692 153 G HA2 -0.087 3.878 3.960 0.008 0.000 0.686 153 G HA3 -0.087 3.878 3.960 0.008 0.000 0.686 153 G C -0.989 174.042 174.900 0.219 0.000 1.243 153 G CA -0.433 44.761 45.100 0.158 0.000 0.782 153 G HN 1.228 nan 8.290 nan 0.000 0.625 154 W N 3.837 125.155 121.300 0.030 0.000 2.311 154 W HA 0.627 5.292 4.660 0.008 0.000 0.310 154 W C -1.623 174.913 176.519 0.029 0.000 1.274 154 W CA -2.263 55.097 57.345 0.026 0.000 1.215 154 W CB 1.187 30.659 29.460 0.020 0.000 1.227 154 W HN 0.393 nan 8.180 nan 0.000 0.523 155 P HA -0.047 nan 4.420 nan 0.000 0.231 155 P C 1.462 178.344 177.300 -0.696 0.000 1.158 155 P CA 1.480 64.350 63.100 -0.384 0.000 0.763 155 P CB 0.147 31.695 31.700 -0.254 0.000 0.805 156 G N -0.984 106.858 108.800 -1.597 0.000 2.650 156 G HA2 -0.107 3.858 3.960 0.008 0.000 0.214 156 G HA3 -0.107 3.858 3.960 0.008 0.000 0.214 156 G C 0.628 175.075 174.900 -0.755 0.000 1.136 156 G CA 0.137 44.259 45.100 -1.630 0.000 0.789 156 G HN 0.189 nan 8.290 nan 0.000 0.536 157 K N 0.522 120.691 120.400 -0.386 0.000 2.258 157 K HA 0.350 4.675 4.320 0.008 0.000 0.284 157 K C 1.275 177.837 176.600 -0.064 0.000 1.051 157 K CA -0.394 55.853 56.287 -0.067 0.000 0.923 157 K CB 1.524 34.069 32.500 0.075 0.000 1.046 157 K HN 0.005 nan 8.250 nan 0.000 0.474 158 K N 3.170 123.556 120.400 -0.024 0.000 2.044 158 K HA -0.267 4.058 4.320 0.008 0.000 0.210 158 K C 1.070 177.677 176.600 0.012 0.000 1.049 158 K CA 2.302 58.586 56.287 -0.005 0.000 0.927 158 K CB 0.112 32.617 32.500 0.008 0.000 0.713 158 K HN 0.775 nan 8.250 nan 0.000 0.443 159 E N -0.232 119.978 120.200 0.017 0.000 2.153 159 E HA -0.149 4.206 4.350 0.008 0.000 0.194 159 E C 1.819 178.432 176.600 0.022 0.000 0.988 159 E CA 1.366 57.780 56.400 0.023 0.000 0.811 159 E CB -0.191 29.525 29.700 0.027 0.000 0.746 159 E HN 0.133 nan 8.360 nan 0.000 0.466 160 V N 1.749 121.671 119.914 0.013 0.000 2.323 160 V HA -0.174 3.951 4.120 0.008 0.000 0.244 160 V C 2.623 178.710 176.094 -0.012 0.000 1.041 160 V CA 1.617 63.920 62.300 0.005 0.000 1.025 160 V CB -0.638 31.187 31.823 0.004 0.000 0.656 160 V HN 0.465 nan 8.190 nan 0.000 0.451 161 A N 0.539 123.347 122.820 -0.021 0.000 1.908 161 A HA -0.307 4.018 4.320 0.008 0.000 0.218 161 A C 2.031 179.703 177.584 0.146 0.000 1.181 161 A CA 2.481 54.533 52.037 0.025 0.000 0.627 161 A CB -0.940 18.095 19.000 0.059 0.000 0.818 161 A HN 0.707 nan 8.150 nan 0.000 0.445 162 N N -0.849 117.925 118.700 0.122 0.000 2.166 162 N HA -0.173 4.572 4.740 0.008 0.000 0.186 162 N C 1.898 177.470 175.510 0.103 0.000 1.019 162 N CA 1.383 54.516 53.050 0.137 0.000 0.856 162 N CB -0.150 38.375 38.487 0.065 0.000 0.993 162 N HN 0.607 nan 8.380 nan 0.000 0.426 163 K N 1.412 121.839 120.400 0.045 0.000 2.057 163 K HA -0.088 4.237 4.320 0.008 0.000 0.207 163 K C 1.891 178.478 176.600 -0.022 0.000 1.049 163 K CA 0.904 57.194 56.287 0.005 0.000 0.931 163 K CB -0.016 32.481 32.500 -0.005 0.000 0.714 163 K HN 0.123 nan 8.250 nan 0.000 0.440 164 L N -0.685 120.515 121.223 -0.039 0.000 2.093 164 L HA -0.143 4.202 4.340 0.008 0.000 0.208 164 L C 2.225 179.021 176.870 -0.123 0.000 1.085 164 L CA 1.190 55.959 54.840 -0.118 0.000 0.755 164 L CB -0.412 41.536 42.059 -0.184 0.000 0.904 164 L HN 0.344 nan 8.230 nan 0.000 0.435 165 W N -0.463 120.807 121.300 -0.050 0.000 2.358 165 W HA -0.242 4.423 4.660 0.009 0.000 0.303 165 W C 3.117 179.598 176.519 -0.063 0.000 1.208 165 W CA 1.496 58.815 57.345 -0.043 0.000 1.274 165 W CB -0.347 29.091 29.460 -0.037 0.000 1.138 165 W HN 0.065 nan 8.180 nan 0.000 0.515 166 S N 0.178 115.971 115.700 0.155 0.000 2.368 166 S HA -0.201 4.274 4.470 0.008 0.000 0.225 166 S C 1.898 176.464 174.600 -0.056 0.000 1.030 166 S CA 1.451 59.672 58.200 0.035 0.000 0.999 166 S CB -0.597 62.601 63.200 -0.004 0.000 0.844 166 S HN 0.141 nan 8.310 nan 0.000 0.459 167 L N 1.591 122.739 121.223 -0.125 0.000 2.042 167 L HA -0.005 4.340 4.340 0.008 0.000 0.210 167 L C 2.603 179.344 176.870 -0.215 0.000 1.076 167 L CA 2.372 57.055 54.840 -0.261 0.000 0.749 167 L CB -1.429 40.440 42.059 -0.318 0.000 0.893 167 L HN 0.388 nan 8.230 nan 0.000 0.432 168 S N -1.018 114.616 115.700 -0.112 0.000 2.356 168 S HA -0.253 4.222 4.470 0.008 0.000 0.223 168 S C 2.043 176.644 174.600 0.002 0.000 1.032 168 S CA 1.465 59.637 58.200 -0.046 0.000 1.005 168 S CB -0.347 62.834 63.200 -0.033 0.000 0.867 168 S HN 0.615 nan 8.310 nan 0.000 0.449 169 E N 0.289 120.520 120.200 0.051 0.000 2.070 169 E HA -0.256 4.099 4.350 0.008 0.000 0.197 169 E C 2.207 178.762 176.600 -0.076 0.000 1.004 169 E CA 1.572 57.985 56.400 0.021 0.000 0.805 169 E CB -0.199 29.524 29.700 0.039 0.000 0.744 169 E HN 0.641 nan 8.360 nan 0.000 0.451 170 Q N -0.300 119.429 119.800 -0.120 0.000 2.084 170 Q HA -0.149 4.196 4.340 0.008 0.000 0.202 170 Q C 2.377 178.255 176.000 -0.202 0.000 0.978 170 Q CA 1.947 57.654 55.803 -0.161 0.000 0.844 170 Q CB 0.039 28.660 28.738 -0.195 0.000 0.898 170 Q HN 0.417 nan 8.270 nan 0.000 0.426 171 V N -3.026 116.732 119.914 -0.261 0.000 3.406 171 V HA 0.081 4.206 4.120 0.008 0.000 0.263 171 V C 0.840 176.650 176.094 -0.473 0.000 1.172 171 V CA 0.204 62.316 62.300 -0.314 0.000 1.140 171 V CB 0.062 31.558 31.823 -0.544 0.000 0.784 171 V HN -0.013 nan 8.190 nan 0.000 0.467 172 T N 5.422 119.730 114.554 -0.409 0.000 2.737 172 T HA 0.393 4.748 4.350 0.008 0.000 0.296 172 T C -2.045 172.382 174.700 -0.454 0.000 0.922 172 T CA -0.351 61.388 62.100 -0.602 0.000 1.079 172 T CB 1.144 69.947 68.868 -0.108 0.000 0.892 172 T HN 0.517 nan 8.240 nan 0.000 0.514 173 P HA 0.435 nan 4.420 nan 0.000 0.280 173 P C 0.329 177.498 177.300 -0.218 0.000 1.272 173 P CA -0.611 62.309 63.100 -0.298 0.000 0.819 173 P CB 1.173 32.721 31.700 -0.253 0.000 1.122 174 A N 1.293 123.948 122.820 -0.275 0.000 1.861 174 A HA 0.068 4.393 4.320 0.008 0.000 0.212 174 A C 0.975 178.457 177.584 -0.169 0.000 1.199 174 A CA 0.908 52.686 52.037 -0.433 0.000 0.613 174 A CB -1.022 17.427 19.000 -0.917 0.000 0.846 174 A HN 0.397 nan 8.150 nan 0.000 0.446 175 V N 0.715 120.550 119.914 -0.132 0.000 2.485 175 V HA 0.421 4.546 4.120 0.008 0.000 0.287 175 V C 1.490 177.591 176.094 0.012 0.000 1.022 175 V CA 1.126 63.410 62.300 -0.028 0.000 1.067 175 V CB -0.128 31.678 31.823 -0.029 0.000 0.967 175 V HN 1.245 nan 8.190 nan 0.000 0.479 176 G N 3.745 112.581 108.800 0.059 0.000 2.148 176 G HA2 -0.241 3.724 3.960 0.008 0.000 0.254 176 G HA3 -0.241 3.724 3.960 0.008 0.000 0.254 176 G C 0.727 175.696 174.900 0.115 0.000 0.981 176 G CA 0.433 45.586 45.100 0.089 0.000 0.670 176 G HN 0.871 nan 8.290 nan 0.000 0.528 177 V N 0.085 120.068 119.914 0.114 0.000 2.380 177 V HA -0.179 3.946 4.120 0.008 0.000 0.251 177 V C 2.583 178.780 176.094 0.172 0.000 1.063 177 V CA 3.345 65.738 62.300 0.156 0.000 1.055 177 V CB -0.141 31.786 31.823 0.174 0.000 0.657 177 V HN 0.644 nan 8.190 nan 0.000 0.455 178 E N -0.196 120.079 120.200 0.126 0.000 2.072 178 E HA -0.169 4.186 4.350 0.008 0.000 0.191 178 E C 2.376 178.980 176.600 0.007 0.000 0.985 178 E CA 1.334 57.789 56.400 0.091 0.000 0.801 178 E CB -0.279 29.474 29.700 0.089 0.000 0.750 178 E HN 0.564 nan 8.360 nan 0.000 0.452 179 R N -0.388 120.100 120.500 -0.020 0.000 2.075 179 R HA -0.060 4.285 4.340 0.008 0.000 0.232 179 R C 2.205 178.302 176.300 -0.338 0.000 1.126 179 R CA 1.264 57.198 56.100 -0.277 0.000 0.963 179 R CB -0.401 29.870 30.300 -0.048 0.000 0.858 179 R HN 0.191 nan 8.270 nan 0.000 0.435 180 F N 2.191 122.055 119.950 -0.145 0.000 2.146 180 F HA -0.162 4.368 4.527 0.005 0.000 0.298 180 F C 1.777 177.550 175.800 -0.044 0.000 1.096 180 F CA 1.455 59.422 58.000 -0.054 0.000 1.275 180 F CB -0.096 38.927 39.000 0.037 0.000 1.008 180 F HN -0.065 nan 8.300 nan 0.000 0.480 181 N N 0.328 119.089 118.700 0.102 0.000 2.142 181 N HA -0.183 4.562 4.740 0.008 0.000 0.186 181 N C 1.784 177.254 175.510 -0.066 0.000 1.023 181 N CA 1.272 54.351 53.050 0.049 0.000 0.852 181 N CB -0.653 37.931 38.487 0.161 0.000 0.998 181 N HN 0.355 nan 8.380 nan 0.000 0.424 182 Q N 0.904 120.643 119.800 -0.102 0.000 2.124 182 Q HA 0.091 4.436 4.340 0.008 0.000 0.202 182 Q C 1.793 177.745 176.000 -0.080 0.000 0.977 182 Q CA 1.622 57.381 55.803 -0.072 0.000 0.850 182 Q CB -0.472 28.228 28.738 -0.062 0.000 0.901 182 Q HN 0.334 nan 8.270 nan 0.000 0.429 183 A N 0.035 122.694 122.820 -0.268 0.000 1.902 183 A HA -0.181 4.144 4.320 0.008 0.000 0.217 183 A C 2.002 179.541 177.584 -0.075 0.000 1.181 183 A CA 1.784 53.831 52.037 0.017 0.000 0.623 183 A CB -0.524 18.460 19.000 -0.027 0.000 0.818 183 A HN 0.429 nan 8.150 nan 0.000 0.443 184 M N -1.018 118.409 119.600 -0.287 0.000 2.175 184 M HA -0.076 4.409 4.480 0.008 0.000 0.264 184 M C 2.286 178.516 176.300 -0.117 0.000 1.063 184 M CA 1.383 56.529 55.300 -0.257 0.000 1.119 184 M CB -1.108 31.305 32.600 -0.313 0.000 1.377 184 M HN 0.474 nan 8.290 nan 0.000 0.415 185 M N -0.168 119.397 119.600 -0.058 0.000 2.117 185 M HA -0.214 4.271 4.480 0.008 0.000 0.262 185 M C 1.537 177.854 176.300 0.027 0.000 1.065 185 M CA 1.425 56.721 55.300 -0.007 0.000 1.114 185 M CB -0.716 31.898 32.600 0.024 0.000 1.361 185 M HN 0.152 nan 8.290 nan 0.000 0.408 186 D N 0.823 121.280 120.400 0.094 0.000 2.123 186 D HA -0.124 4.521 4.640 0.008 0.000 0.196 186 D C 2.084 178.424 176.300 0.067 0.000 0.992 186 D CA 1.238 55.340 54.000 0.170 0.000 0.833 186 D CB -0.408 40.633 40.800 0.403 0.000 0.954 186 D HN 0.322 nan 8.370 nan 0.000 0.455 187 L N 0.411 121.579 121.223 -0.092 0.000 2.017 187 L HA -0.093 4.252 4.340 0.008 0.000 0.208 187 L C 2.560 179.333 176.870 -0.161 0.000 1.073 187 L CA 1.524 56.199 54.840 -0.276 0.000 0.745 187 L CB -0.738 41.063 42.059 -0.429 0.000 0.894 187 L HN 0.112 nan 8.230 nan 0.000 0.432 188 G N -0.878 107.858 108.800 -0.106 0.000 2.422 188 G HA2 -0.163 3.802 3.960 0.008 0.000 0.218 188 G HA3 -0.163 3.802 3.960 0.008 0.000 0.218 188 G C 1.687 176.558 174.900 -0.048 0.000 1.140 188 G CA 0.737 45.793 45.100 -0.073 0.000 0.775 188 G HN 0.473 nan 8.290 nan 0.000 0.545 189 A N 0.024 122.830 122.820 -0.024 0.000 1.970 189 A HA 0.332 4.657 4.320 0.008 0.000 0.216 189 A C 2.264 179.843 177.584 -0.008 0.000 1.170 189 A CA 1.288 53.322 52.037 -0.006 0.000 0.645 189 A CB -0.074 18.939 19.000 0.022 0.000 0.816 189 A HN 0.375 nan 8.150 nan 0.000 0.447 190 M N -2.163 117.432 119.600 -0.008 0.000 2.338 190 M HA 0.359 4.844 4.480 0.008 0.000 0.276 190 M C 1.263 177.538 176.300 -0.041 0.000 1.057 190 M CA 0.446 55.744 55.300 -0.002 0.000 1.079 190 M CB 0.545 33.178 32.600 0.054 0.000 1.547 190 M HN 0.307 nan 8.290 nan 0.000 0.549 191 I N -1.312 119.205 120.570 -0.089 0.000 3.650 191 I HA 0.032 4.207 4.170 0.008 0.000 0.261 191 I C 0.904 176.920 176.117 -0.167 0.000 1.154 191 I CA 0.181 61.395 61.300 -0.143 0.000 1.418 191 I CB 0.809 38.681 38.000 -0.215 0.000 1.539 191 I HN 0.117 nan 8.210 nan 0.000 0.449 192 C N 3.933 123.134 119.300 -0.166 0.000 2.861 192 C HA 0.324 4.789 4.460 0.008 0.000 0.542 192 C C 1.264 176.192 174.990 -0.103 0.000 1.074 192 C CA -0.573 58.357 59.018 -0.148 0.000 1.232 192 C CB -2.231 25.430 27.740 -0.132 0.000 1.433 192 C HN 0.389 nan 8.230 nan 0.000 0.606 193 T N 0.586 115.074 114.554 -0.111 0.000 2.849 193 T HA 0.306 4.661 4.350 0.008 0.000 0.284 193 T C 1.292 175.962 174.700 -0.049 0.000 1.004 193 T CA -0.539 61.518 62.100 -0.072 0.000 1.021 193 T CB 0.868 69.692 68.868 -0.074 0.000 1.013 193 T HN 0.635 nan 8.240 nan 0.000 0.527 194 R N 0.341 120.832 120.500 -0.016 0.000 2.083 194 R HA 0.015 4.360 4.340 0.008 0.000 0.237 194 R C 1.350 177.667 176.300 0.030 0.000 1.137 194 R CA 1.205 57.317 56.100 0.019 0.000 0.951 194 R CB -0.383 29.933 30.300 0.025 0.000 0.851 194 R HN 0.597 nan 8.270 nan 0.000 0.434 195 S N 0.290 115.992 115.700 0.004 0.000 2.525 195 S HA 0.203 4.678 4.470 0.008 0.000 0.290 195 S C -0.805 173.756 174.600 -0.065 0.000 1.152 195 S CA -0.715 57.494 58.200 0.015 0.000 1.072 195 S CB 0.631 63.845 63.200 0.024 0.000 1.027 195 S HN 0.229 nan 8.310 nan 0.000 0.500 196 K N 2.354 122.701 120.400 -0.088 0.000 4.040 196 K HA -0.110 4.215 4.320 0.008 0.000 0.279 196 K C -2.434 173.940 176.600 -0.377 0.000 0.890 196 K CA 0.273 56.415 56.287 -0.241 0.000 0.782 196 K CB -1.641 30.801 32.500 -0.098 0.000 1.613 196 K HN 0.530 nan 8.250 nan 0.000 0.440 197 P HA -0.020 nan 4.420 nan 0.000 0.269 197 P C -0.422 176.628 177.300 -0.417 0.000 1.215 197 P CA 0.121 62.956 63.100 -0.443 0.000 0.780 197 P CB 0.550 31.966 31.700 -0.474 0.000 0.898 198 K N 1.390 121.623 120.400 -0.278 0.000 2.751 198 K HA 0.146 4.471 4.320 0.008 0.000 0.252 198 K C 0.823 177.291 176.600 -0.219 0.000 1.277 198 K CA -0.332 55.822 56.287 -0.221 0.000 1.226 198 K CB -0.876 31.530 32.500 -0.157 0.000 1.658 198 K HN 0.411 nan 8.250 nan 0.000 0.303 199 C N 0.333 119.481 119.300 -0.252 0.000 2.411 199 C HA -0.160 4.305 4.460 0.008 0.000 0.279 199 C C 2.700 177.602 174.990 -0.146 0.000 1.288 199 C CA 1.415 60.313 59.018 -0.199 0.000 1.764 199 C CB -0.897 26.734 27.740 -0.180 0.000 1.974 199 C HN 0.728 nan 8.230 nan 0.000 0.498 200 S N 0.809 116.435 115.700 -0.124 0.000 2.442 200 S HA -0.020 4.455 4.470 0.008 0.000 0.236 200 S C 1.317 175.860 174.600 -0.095 0.000 1.007 200 S CA 1.167 59.314 58.200 -0.088 0.000 0.965 200 S CB -0.561 62.599 63.200 -0.067 0.000 0.773 200 S HN 0.684 nan 8.310 nan 0.000 0.504 201 L N 0.648 121.797 121.223 -0.123 0.000 2.628 201 L HA 0.334 4.679 4.340 0.008 0.000 0.229 201 L C 0.761 177.521 176.870 -0.184 0.000 1.137 201 L CA -0.474 54.288 54.840 -0.131 0.000 0.909 201 L CB 0.302 42.289 42.059 -0.121 0.000 1.137 201 L HN 0.426 nan 8.230 nan 0.000 0.470 202 C N 1.447 120.617 119.300 -0.217 0.000 2.319 202 C HA 0.393 4.858 4.460 0.008 0.000 0.335 202 C C -0.824 173.989 174.990 -0.295 0.000 1.274 202 C CA -1.607 57.211 59.018 -0.334 0.000 1.806 202 C CB 0.976 28.539 27.740 -0.296 0.000 2.329 202 C HN 0.120 nan 8.230 nan 0.000 0.524 203 P HA -0.014 nan 4.420 nan 0.000 0.237 203 P C 0.780 177.941 177.300 -0.231 0.000 1.178 203 P CA 1.116 64.084 63.100 -0.219 0.000 0.766 203 P CB 0.068 31.659 31.700 -0.183 0.000 0.876 204 L N 0.080 121.120 121.223 -0.304 0.000 2.607 204 L HA 0.091 4.436 4.340 0.008 0.000 0.228 204 L C 2.689 179.449 176.870 -0.183 0.000 1.123 204 L CA 0.106 54.774 54.840 -0.287 0.000 0.890 204 L CB -0.771 41.061 42.059 -0.378 0.000 1.103 204 L HN -0.001 nan 8.230 nan 0.000 0.468 205 Q N 0.953 120.664 119.800 -0.148 0.000 2.226 205 Q HA -0.206 4.139 4.340 0.008 0.000 0.204 205 Q C 1.424 177.383 176.000 -0.067 0.000 0.975 205 Q CA 1.787 57.531 55.803 -0.098 0.000 0.866 205 Q CB -0.501 28.184 28.738 -0.088 0.000 0.915 205 Q HN 0.575 nan 8.270 nan 0.000 0.440 206 N N 0.656 119.317 118.700 -0.065 0.000 2.494 206 N HA -0.029 4.716 4.740 0.008 0.000 0.182 206 N C 1.264 176.748 175.510 -0.043 0.000 1.076 206 N CA 1.304 54.329 53.050 -0.041 0.000 0.908 206 N CB -0.109 38.361 38.487 -0.029 0.000 0.967 206 N HN 0.356 nan 8.380 nan 0.000 0.449 207 G N -1.089 107.671 108.800 -0.067 0.000 3.342 207 G HA2 0.060 4.025 3.960 0.008 0.000 0.252 207 G HA3 0.060 4.025 3.960 0.008 0.000 0.252 207 G C -0.321 174.513 174.900 -0.110 0.000 1.011 207 G CA -0.188 44.869 45.100 -0.072 0.000 0.869 207 G HN 0.401 nan 8.290 nan 0.000 0.514 208 C N 1.548 120.783 119.300 -0.110 0.000 2.629 208 C HA 0.391 4.856 4.460 0.008 0.000 0.410 208 C C 2.113 177.056 174.990 -0.078 0.000 1.339 208 C CA -0.429 58.517 59.018 -0.120 0.000 1.810 208 C CB -0.946 26.741 27.740 -0.088 0.000 2.549 208 C HN 0.442 nan 8.230 nan 0.000 0.589 209 I N 4.970 125.473 120.570 -0.111 0.000 2.353 209 I HA -0.074 4.101 4.170 0.008 0.000 0.248 209 I C 2.556 178.672 176.117 -0.002 0.000 1.119 209 I CA 1.576 62.836 61.300 -0.066 0.000 1.417 209 I CB -0.425 37.511 38.000 -0.106 0.000 1.078 209 I HN 0.874 nan 8.210 nan 0.000 0.421 210 A N 0.879 123.710 122.820 0.018 0.000 1.902 210 A HA -0.162 4.163 4.320 0.008 0.000 0.217 210 A C 2.547 180.269 177.584 0.230 0.000 1.181 210 A CA 1.862 54.010 52.037 0.185 0.000 0.623 210 A CB -0.793 18.383 19.000 0.294 0.000 0.818 210 A HN 0.417 nan 8.150 nan 0.000 0.443 211 A N -0.191 122.741 122.820 0.187 0.000 1.930 211 A HA 0.190 4.515 4.320 0.008 0.000 0.217 211 A C 2.469 180.140 177.584 0.146 0.000 1.175 211 A CA 1.926 54.093 52.037 0.215 0.000 0.627 211 A CB -0.943 18.114 19.000 0.095 0.000 0.815 211 A HN 1.069 nan 8.150 nan 0.000 0.443 212 A N -0.126 122.739 122.820 0.074 0.000 1.972 212 A HA -0.135 4.189 4.320 0.008 0.000 0.219 212 A C 1.663 179.271 177.584 0.039 0.000 1.169 212 A CA 1.533 53.597 52.037 0.045 0.000 0.635 212 A CB -0.368 18.643 19.000 0.020 0.000 0.810 212 A HN 0.578 nan 8.150 nan 0.000 0.446 213 N N -0.210 118.513 118.700 0.038 0.000 2.203 213 N HA 0.003 4.748 4.740 0.008 0.000 0.207 213 N C -0.593 174.866 175.510 -0.085 0.000 1.130 213 N CA 0.030 53.076 53.050 -0.006 0.000 0.861 213 N CB 0.218 38.710 38.487 0.009 0.000 1.005 213 N HN 0.325 nan 8.380 nan 0.000 0.507 214 N N 0.943 119.591 118.700 -0.087 0.000 2.716 214 N HA -0.143 4.602 4.740 0.008 0.000 0.250 214 N C -0.002 174.976 175.510 -0.887 0.000 1.033 214 N CA 1.049 53.824 53.050 -0.460 0.000 0.727 214 N CB -1.488 36.804 38.487 -0.326 0.000 0.950 214 N HN 0.383 nan 8.380 nan 0.000 0.541 215 S N -2.464 112.950 115.700 -0.477 0.000 2.664 215 S HA 0.182 4.657 4.470 0.008 0.000 0.245 215 S C 1.337 175.818 174.600 -0.199 0.000 1.019 215 S CA -0.314 57.668 58.200 -0.364 0.000 0.996 215 S CB -0.662 62.493 63.200 -0.076 0.000 0.878 215 S HN 0.507 nan 8.310 nan 0.000 0.493 216 W N 1.246 122.610 121.300 0.106 0.000 2.341 216 W HA 0.052 4.714 4.660 0.003 0.000 0.283 216 W C 1.751 178.300 176.519 0.050 0.000 1.215 216 W CA 0.792 58.211 57.345 0.124 0.000 1.211 216 W CB -0.990 28.509 29.460 0.065 0.000 1.131 216 W HN 0.376 nan 8.180 nan 0.000 0.552 217 A N 1.082 123.828 122.820 -0.124 0.000 2.121 217 A HA 0.016 4.341 4.320 0.008 0.000 0.218 217 A C 1.971 179.473 177.584 -0.137 0.000 1.154 217 A CA 1.222 53.235 52.037 -0.040 0.000 0.679 217 A CB -0.778 18.151 19.000 -0.117 0.000 0.795 217 A HN 0.495 nan 8.150 nan 0.000 0.458 218 L N -1.783 119.234 121.223 -0.343 0.000 2.492 218 L HA 0.076 4.421 4.340 0.008 0.000 0.223 218 L C -0.338 176.179 176.870 -0.589 0.000 1.132 218 L CA 0.212 54.695 54.840 -0.594 0.000 0.850 218 L CB -0.231 41.187 42.059 -1.068 0.000 0.966 218 L HN 0.404 nan 8.230 nan 0.000 0.454 219 Y N -1.264 119.075 120.300 0.064 0.000 2.406 219 Y HA 0.469 5.026 4.550 0.011 0.000 0.340 219 Y C -2.329 173.621 175.900 0.084 0.000 0.975 219 Y CA -3.550 54.595 58.100 0.075 0.000 1.056 219 Y CB 0.655 39.161 38.460 0.077 0.000 1.210 219 Y HN -0.224 nan 8.280 nan 0.000 0.448 220 P HA 0.127 nan 4.420 nan 0.000 0.271 220 P C 0.303 177.698 177.300 0.159 0.000 1.244 220 P CA -0.250 62.968 63.100 0.196 0.000 0.793 220 P CB 0.667 32.448 31.700 0.135 0.000 0.984 221 G N 0.587 109.491 108.800 0.173 0.000 2.527 221 G HA2 0.241 4.206 3.960 0.008 0.000 0.248 221 G HA3 0.241 4.206 3.960 0.008 0.000 0.248 221 G C -0.424 174.607 174.900 0.218 0.000 1.231 221 G CA -0.305 44.886 45.100 0.150 0.000 0.838 221 G HN 0.306 nan 8.290 nan 0.000 0.570 222 K N 0.123 120.586 120.400 0.105 0.000 2.109 222 K HA 0.287 4.612 4.320 0.008 0.000 0.243 222 K C 0.580 177.045 176.600 -0.225 0.000 1.006 222 K CA -0.670 55.631 56.287 0.024 0.000 0.917 222 K CB 1.085 33.560 32.500 -0.042 0.000 1.081 222 K HN 0.495 nan 8.250 nan 0.000 0.468 223 K N 2.339 122.346 120.400 -0.655 0.000 2.412 223 K HA 0.084 4.409 4.320 0.008 0.000 0.281 223 K C -1.961 174.314 176.600 -0.542 0.000 1.027 223 K CA -1.112 54.461 56.287 -1.190 0.000 0.989 223 K CB 0.182 31.864 32.500 -1.363 0.000 0.935 223 K HN 0.293 nan 8.250 nan 0.000 0.475 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 62.972 63.100 -0.213 0.000 0.800 224 P CB 0.000 31.622 31.700 -0.131 0.000 0.726