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 3jun_1_B DATA FIRST_RESID 8 DATA SEQUENCE ENTSENRAQV AARQHNRKIV EQYMHTRGEA RLKRHLLFTE DGVGGLWTTD DATA SEQUENCE SGQPIAIRGR EKLGEHAVWS LQCFPDWVWT DIQIFETQDP NWFWVECRGE DATA SEQUENCE GAIVFPGYPR GQYRNHFLHS FRFENGLIKE QREFMNPCEQ FRSLGIEVPE DATA SEQUENCE VRR 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.599 176.600 -0.002 0.000 1.382 8 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 8 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 9 N N 3.058 121.757 118.700 -0.002 0.000 2.968 9 N HA 0.126 4.866 4.740 0.000 0.000 0.271 9 N C -1.113 174.396 175.510 -0.002 0.000 1.174 9 N CA 0.274 53.322 53.050 -0.002 0.000 1.096 9 N CB 0.405 38.890 38.487 -0.003 0.000 1.403 9 N HN 0.476 nan 8.380 nan 0.000 0.522 10 T N -1.707 112.846 114.554 -0.002 0.000 2.950 10 T HA 0.307 4.658 4.350 0.000 0.000 0.288 10 T C 1.473 176.171 174.700 -0.002 0.000 1.035 10 T CA -0.290 61.809 62.100 -0.002 0.000 1.028 10 T CB 1.097 69.964 68.868 -0.001 0.000 1.109 10 T HN 0.213 nan 8.240 nan 0.000 0.514 11 S N 0.354 116.053 115.700 -0.002 0.000 2.383 11 S HA -0.205 4.265 4.470 0.000 0.000 0.229 11 S C 1.746 176.344 174.600 -0.002 0.000 1.030 11 S CA 1.510 59.708 58.200 -0.003 0.000 1.002 11 S CB -0.769 62.429 63.200 -0.003 0.000 0.829 11 S HN 0.827 nan 8.310 nan 0.000 0.467 12 E N 1.711 121.910 120.200 -0.001 0.000 2.107 12 E HA 0.003 4.353 4.350 0.000 0.000 0.191 12 E C 1.921 178.521 176.600 0.001 0.000 0.982 12 E CA 1.020 57.420 56.400 0.001 0.000 0.809 12 E CB -0.197 29.504 29.700 0.002 0.000 0.756 12 E HN 0.501 nan 8.360 nan 0.000 0.459 13 N N 0.097 118.798 118.700 0.000 0.000 2.270 13 N HA -0.054 4.686 4.740 0.000 0.000 0.181 13 N C 1.591 177.101 175.510 -0.001 0.000 1.016 13 N CA 0.678 53.728 53.050 -0.000 0.000 0.870 13 N CB -0.069 38.418 38.487 -0.001 0.000 0.979 13 N HN 0.133 nan 8.380 nan 0.000 0.431 14 R N 0.637 121.136 120.500 -0.002 0.000 2.092 14 R HA 0.050 4.390 4.340 0.000 0.000 0.231 14 R C 2.092 178.391 176.300 -0.003 0.000 1.119 14 R CA 1.165 57.264 56.100 -0.002 0.000 0.970 14 R CB -0.216 30.082 30.300 -0.004 0.000 0.864 14 R HN 0.156 nan 8.270 nan 0.000 0.440 15 A N 1.035 123.853 122.820 -0.003 0.000 1.898 15 A HA -0.182 4.138 4.320 0.000 0.000 0.216 15 A C 2.049 179.633 177.584 -0.000 0.000 1.181 15 A CA 1.064 53.098 52.037 -0.005 0.000 0.620 15 A CB -0.324 18.673 19.000 -0.005 0.000 0.819 15 A HN 0.285 nan 8.150 nan 0.000 0.442 16 Q N -0.442 119.360 119.800 0.003 0.000 2.084 16 Q HA -0.127 4.213 4.340 0.000 0.000 0.202 16 Q C 2.238 178.243 176.000 0.008 0.000 0.978 16 Q CA 1.734 57.542 55.803 0.008 0.000 0.844 16 Q CB -0.366 28.376 28.738 0.007 0.000 0.898 16 Q HN 0.506 nan 8.270 nan 0.000 0.426 17 V N 0.973 120.889 119.914 0.005 0.000 2.343 17 V HA -0.279 3.842 4.120 0.000 0.000 0.247 17 V C 2.320 178.420 176.094 0.011 0.000 1.051 17 V CA 1.860 64.164 62.300 0.006 0.000 1.036 17 V CB -0.954 30.871 31.823 0.003 0.000 0.654 17 V HN 0.371 nan 8.190 nan 0.000 0.451 18 A N -0.118 122.706 122.820 0.006 0.000 1.902 18 A HA -0.100 4.220 4.320 0.000 0.000 0.217 18 A C 2.426 180.021 177.584 0.018 0.000 1.181 18 A CA 2.044 54.086 52.037 0.007 0.000 0.623 18 A CB -0.761 18.236 19.000 -0.005 0.000 0.818 18 A HN 0.565 nan 8.150 nan 0.000 0.443 19 A N -0.268 122.559 122.820 0.011 0.000 1.877 19 A HA -0.181 4.139 4.320 0.000 0.000 0.216 19 A C 2.257 179.859 177.584 0.030 0.000 1.186 19 A CA 1.812 53.859 52.037 0.016 0.000 0.620 19 A CB -0.517 18.490 19.000 0.012 0.000 0.822 19 A HN 0.550 nan 8.150 nan 0.000 0.443 20 R N -0.723 119.804 120.500 0.045 0.000 2.081 20 R HA -0.184 4.156 4.340 0.000 0.000 0.235 20 R C 2.415 178.770 176.300 0.092 0.000 1.131 20 R CA 1.838 58.000 56.100 0.104 0.000 0.960 20 R CB -0.284 30.052 30.300 0.059 0.000 0.856 20 R HN 0.718 nan 8.270 nan 0.000 0.436 21 Q N -0.968 118.855 119.800 0.038 0.000 2.119 21 Q HA -0.228 4.112 4.340 0.000 0.000 0.201 21 Q C 1.866 177.837 176.000 -0.047 0.000 0.972 21 Q CA 1.889 57.695 55.803 0.005 0.000 0.847 21 Q CB -0.026 28.717 28.738 0.009 0.000 0.903 21 Q HN 0.525 nan 8.270 nan 0.000 0.433 22 H N 0.304 119.300 119.070 -0.122 0.000 2.326 22 H HA -0.041 4.515 4.556 0.000 0.000 0.301 22 H C 1.680 176.832 175.328 -0.292 0.000 1.081 22 H CA 2.039 57.992 56.048 -0.158 0.000 1.334 22 H CB 0.041 29.726 29.762 -0.128 0.000 1.385 22 H HN 0.245 nan 8.280 nan 0.000 0.504 23 N N 0.549 118.991 118.700 -0.429 0.000 2.104 23 N HA -0.185 4.555 4.740 0.000 0.000 0.190 23 N C 2.067 176.931 175.510 -1.077 0.000 1.024 23 N CA 1.442 53.864 53.050 -1.047 0.000 0.853 23 N CB -0.459 37.314 38.487 -1.190 0.000 1.008 23 N HN 0.460 nan 8.380 nan 0.000 0.424 24 R N 1.242 121.297 120.500 -0.741 0.000 2.091 24 R HA -0.065 4.275 4.340 0.000 0.000 0.238 24 R C 1.589 177.608 176.300 -0.468 0.000 1.136 24 R CA 1.237 56.947 56.100 -0.649 0.000 0.959 24 R CB 0.106 30.297 30.300 -0.181 0.000 0.856 24 R HN -0.015 nan 8.270 nan 0.000 0.437 25 K N 0.585 120.760 120.400 -0.376 0.000 2.103 25 K HA -0.120 4.200 4.320 0.000 0.000 0.207 25 K C 2.019 178.429 176.600 -0.316 0.000 1.048 25 K CA 1.021 57.129 56.287 -0.298 0.000 0.930 25 K CB -0.237 32.111 32.500 -0.252 0.000 0.716 25 K HN 0.304 nan 8.250 nan 0.000 0.444 26 I N 0.724 121.043 120.570 -0.418 0.000 2.315 26 I HA -0.179 3.991 4.170 0.000 0.000 0.248 26 I C 2.364 178.313 176.117 -0.281 0.000 1.117 26 I CA 0.846 61.978 61.300 -0.279 0.000 1.404 26 I CB -1.040 36.860 38.000 -0.166 0.000 1.071 26 I HN -0.172 nan 8.210 nan 0.000 0.419 27 V N 0.752 120.382 119.914 -0.473 0.000 2.343 27 V HA -0.257 3.864 4.120 0.000 0.000 0.247 27 V C 2.550 178.393 176.094 -0.417 0.000 1.051 27 V CA 1.763 63.624 62.300 -0.731 0.000 1.036 27 V CB -0.634 30.631 31.823 -0.929 0.000 0.654 27 V HN 0.329 nan 8.190 nan 0.000 0.451 28 E N -0.154 119.883 120.200 -0.271 0.000 2.058 28 E HA -0.278 4.072 4.350 0.000 0.000 0.194 28 E C 2.343 178.971 176.600 0.046 0.000 0.997 28 E CA 1.687 58.047 56.400 -0.067 0.000 0.801 28 E CB -0.198 29.464 29.700 -0.063 0.000 0.746 28 E HN 0.611 nan 8.360 nan 0.000 0.450 29 Q N -0.966 118.817 119.800 -0.028 0.000 2.084 29 Q HA -0.235 4.106 4.340 0.000 0.000 0.202 29 Q C 1.995 178.035 176.000 0.067 0.000 0.978 29 Q CA 1.699 57.514 55.803 0.020 0.000 0.844 29 Q CB -0.239 28.484 28.738 -0.026 0.000 0.898 29 Q HN 0.481 nan 8.270 nan 0.000 0.426 30 Y N 0.030 120.262 120.300 -0.112 0.000 2.097 30 Y HA -0.268 4.282 4.550 0.000 0.000 0.282 30 Y C 2.040 177.913 175.900 -0.045 0.000 1.152 30 Y CA 1.625 59.681 58.100 -0.074 0.000 1.136 30 Y CB 0.048 38.408 38.460 -0.166 0.000 0.975 30 Y HN 0.167 nan 8.280 nan 0.000 0.498 31 M N -0.697 118.956 119.600 0.089 0.000 2.374 31 M HA -0.167 4.313 4.480 0.000 0.000 0.264 31 M C 1.224 177.465 176.300 -0.098 0.000 1.067 31 M CA 1.509 56.747 55.300 -0.103 0.000 1.103 31 M CB -1.056 31.354 32.600 -0.316 0.000 1.402 31 M HN 0.427 nan 8.290 nan 0.000 0.444 32 H N -0.701 118.415 119.070 0.076 0.000 2.551 32 H HA 0.193 4.750 4.556 0.000 0.000 0.271 32 H C 0.034 175.401 175.328 0.064 0.000 0.984 32 H CA 0.128 56.220 56.048 0.073 0.000 1.164 32 H CB 0.208 29.982 29.762 0.020 0.000 1.437 32 H HN 0.162 nan 8.280 nan 0.000 0.550 33 T N 2.553 117.182 114.554 0.125 0.000 2.799 33 T HA 0.280 4.630 4.350 0.000 0.000 0.296 33 T C 0.699 175.447 174.700 0.081 0.000 0.947 33 T CA 0.093 62.233 62.100 0.068 0.000 1.141 33 T CB 0.997 69.859 68.868 -0.010 0.000 0.891 33 T HN 0.271 nan 8.240 nan 0.000 0.533 34 R N 1.256 121.795 120.500 0.065 0.000 2.836 34 R HA 0.666 5.006 4.340 0.000 0.000 0.269 34 R C 0.918 177.246 176.300 0.047 0.000 1.010 34 R CA -0.547 55.585 56.100 0.054 0.000 0.930 34 R CB 1.752 32.079 30.300 0.045 0.000 1.218 34 R HN 0.833 nan 8.270 nan 0.000 0.473 35 G N 1.254 110.084 108.800 0.050 0.000 2.614 35 G HA2 -0.346 3.615 3.960 0.000 0.000 0.303 35 G HA3 -0.346 3.615 3.960 0.000 0.000 0.303 35 G C 0.543 175.469 174.900 0.044 0.000 1.270 35 G CA 0.432 45.560 45.100 0.047 0.000 0.988 35 G HN 0.621 nan 8.290 nan 0.000 0.551 36 E N 0.724 120.945 120.200 0.036 0.000 2.338 36 E HA 0.042 4.392 4.350 0.000 0.000 0.197 36 E C 2.826 179.445 176.600 0.032 0.000 1.007 36 E CA 1.385 57.804 56.400 0.032 0.000 0.849 36 E CB -0.598 29.118 29.700 0.027 0.000 0.774 36 E HN 0.828 nan 8.360 nan 0.000 0.506 37 A N 1.199 124.038 122.820 0.032 0.000 2.070 37 A HA -0.172 4.148 4.320 0.000 0.000 0.220 37 A C 2.089 179.693 177.584 0.035 0.000 1.159 37 A CA 0.945 53.000 52.037 0.031 0.000 0.656 37 A CB -0.381 18.635 19.000 0.027 0.000 0.800 37 A HN 0.114 nan 8.150 nan 0.000 0.453 38 R N -0.399 120.123 120.500 0.035 0.000 2.152 38 R HA -0.029 4.312 4.340 0.000 0.000 0.232 38 R C 1.544 177.873 176.300 0.048 0.000 1.117 38 R CA 1.197 57.316 56.100 0.032 0.000 0.981 38 R CB -0.476 29.847 30.300 0.037 0.000 0.870 38 R HN 0.529 nan 8.270 nan 0.000 0.451 39 L N 0.448 121.699 121.223 0.047 0.000 2.456 39 L HA -0.118 4.222 4.340 0.000 0.000 0.224 39 L C 1.463 178.435 176.870 0.170 0.000 1.148 39 L CA 1.194 56.066 54.840 0.053 0.000 0.825 39 L CB -0.124 41.950 42.059 0.024 0.000 0.937 39 L HN 0.112 nan 8.230 nan 0.000 0.450 40 K N -0.660 119.827 120.400 0.145 0.000 2.387 40 K HA 0.101 4.421 4.320 0.000 0.000 0.203 40 K C 1.689 178.317 176.600 0.047 0.000 1.030 40 K CA -0.215 56.139 56.287 0.111 0.000 1.099 40 K CB 0.506 33.022 32.500 0.027 0.000 0.863 40 K HN 0.087 nan 8.250 nan 0.000 0.529 41 R N 1.388 121.965 120.500 0.127 0.000 2.148 41 R HA -0.123 4.217 4.340 0.000 0.000 0.227 41 R C 2.191 178.634 176.300 0.239 0.000 1.103 41 R CA 1.336 57.504 56.100 0.113 0.000 0.983 41 R CB -0.098 30.218 30.300 0.027 0.000 0.874 41 R HN 0.393 nan 8.270 nan 0.000 0.451 42 H N 0.029 119.173 119.070 0.123 0.000 2.489 42 H HA -0.123 4.433 4.556 0.000 0.000 0.295 42 H C 1.663 177.132 175.328 0.234 0.000 1.082 42 H CA 0.997 57.128 56.048 0.139 0.000 1.295 42 H CB -0.522 29.212 29.762 -0.047 0.000 1.380 42 H HN 0.285 nan 8.280 nan 0.000 0.548 43 L N 0.691 121.734 121.223 -0.301 0.000 2.456 43 L HA -0.049 4.291 4.340 0.000 0.000 0.224 43 L C 2.263 179.144 176.870 0.019 0.000 1.148 43 L CA 0.330 55.053 54.840 -0.195 0.000 0.825 43 L CB -0.234 41.677 42.059 -0.248 0.000 0.937 43 L HN 0.209 nan 8.230 nan 0.000 0.450 44 L N -1.407 119.886 121.223 0.116 0.000 2.552 44 L HA 0.037 4.377 4.340 0.000 0.000 0.227 44 L C 0.460 177.310 176.870 -0.034 0.000 1.146 44 L CA 0.167 55.038 54.840 0.053 0.000 0.858 44 L CB -0.221 41.862 42.059 0.040 0.000 0.969 44 L HN 0.053 nan 8.230 nan 0.000 0.451 45 F N -0.120 119.836 119.950 0.009 0.000 2.403 45 F HA 0.230 4.757 4.527 0.000 0.000 0.326 45 F C 1.325 177.118 175.800 -0.012 0.000 1.081 45 F CA -0.985 57.007 58.000 -0.014 0.000 1.041 45 F CB 1.079 40.083 39.000 0.007 0.000 1.234 45 F HN -0.157 nan 8.300 nan 0.000 0.503 46 T N -2.090 112.559 114.554 0.159 0.000 2.860 46 T HA 0.079 4.429 4.350 0.000 0.000 0.299 46 T C 1.026 175.793 174.700 0.112 0.000 1.045 46 T CA -0.489 61.669 62.100 0.097 0.000 1.071 46 T CB 1.110 70.008 68.868 0.051 0.000 0.985 46 T HN 0.839 nan 8.240 nan 0.000 0.537 47 E N 0.941 121.184 120.200 0.071 0.000 2.130 47 E HA -0.251 4.099 4.350 0.000 0.000 0.196 47 E C 1.075 177.702 176.600 0.046 0.000 0.998 47 E CA 1.781 58.216 56.400 0.058 0.000 0.806 47 E CB -0.108 29.616 29.700 0.039 0.000 0.738 47 E HN 0.869 nan 8.360 nan 0.000 0.459 48 D N -0.584 119.841 120.400 0.042 0.000 2.463 48 D HA 0.112 4.752 4.640 0.000 0.000 0.224 48 D C 0.452 176.773 176.300 0.036 0.000 1.174 48 D CA -0.049 53.967 54.000 0.027 0.000 0.829 48 D CB -0.101 40.711 40.800 0.020 0.000 0.993 48 D HN 0.152 nan 8.370 nan 0.000 0.497 49 G N -0.140 108.706 108.800 0.076 0.000 2.569 49 G HA2 0.433 4.393 3.960 0.000 0.000 0.249 49 G HA3 0.433 4.393 3.960 0.000 0.000 0.249 49 G C -0.418 174.519 174.900 0.062 0.000 1.216 49 G CA -0.326 44.858 45.100 0.141 0.000 0.845 49 G HN 0.117 nan 8.290 nan 0.000 0.568 50 V N 0.346 120.316 119.914 0.094 0.000 2.656 50 V HA 0.849 4.969 4.120 0.000 0.000 0.307 50 V C 0.641 176.785 176.094 0.083 0.000 1.051 50 V CA -0.068 62.253 62.300 0.035 0.000 0.893 50 V CB 1.748 33.615 31.823 0.073 0.000 0.999 50 V HN 1.148 nan 8.190 nan 0.000 0.426 51 G N 1.140 109.945 108.800 0.009 0.000 2.642 51 G HA2 0.905 4.865 3.960 0.000 0.000 0.293 51 G HA3 0.905 4.865 3.960 0.000 0.000 0.293 51 G C -0.386 174.608 174.900 0.155 0.000 1.341 51 G CA -0.144 45.000 45.100 0.072 0.000 0.916 51 G HN 1.364 nan 8.290 nan 0.000 0.474 52 G N -1.419 107.518 108.800 0.228 0.000 2.350 52 G HA2 0.498 4.458 3.960 0.000 0.000 0.276 52 G HA3 0.498 4.458 3.960 0.000 0.000 0.276 52 G C -2.154 172.949 174.900 0.339 0.000 1.313 52 G CA -0.345 44.912 45.100 0.261 0.000 0.903 52 G HN 1.460 nan 8.290 nan 0.000 0.490 53 L N 0.604 121.975 121.223 0.247 0.000 2.298 53 L HA 0.686 5.026 4.340 0.000 0.000 0.284 53 L C 0.276 177.218 176.870 0.119 0.000 1.013 53 L CA -0.830 54.117 54.840 0.178 0.000 0.824 53 L CB 1.086 43.215 42.059 0.116 0.000 1.221 53 L HN 0.730 nan 8.230 nan 0.000 0.418 54 W N 2.837 123.950 121.300 -0.313 0.000 3.077 54 W HA 0.103 4.763 4.660 0.000 0.000 0.266 54 W C 0.115 176.554 176.519 -0.134 0.000 1.300 54 W CA 0.357 57.515 57.345 -0.312 0.000 1.586 54 W CB 0.521 29.561 29.460 -0.699 0.000 1.103 54 W HN 0.584 nan 8.180 nan 0.000 0.652 55 T N -0.755 113.836 114.554 0.062 0.000 2.893 55 T HA 0.416 4.766 4.350 0.000 0.000 0.324 55 T C -0.094 174.636 174.700 0.049 0.000 1.082 55 T CA -0.344 61.813 62.100 0.094 0.000 0.983 55 T CB 1.485 70.446 68.868 0.156 0.000 1.005 55 T HN -0.096 nan 8.240 nan 0.000 0.475 56 T N -0.636 113.935 114.554 0.027 0.000 2.907 56 T HA 0.450 4.800 4.350 0.000 0.000 0.290 56 T C 0.831 175.564 174.700 0.055 0.000 1.066 56 T CA -0.389 61.730 62.100 0.032 0.000 1.012 56 T CB 1.693 70.571 68.868 0.017 0.000 1.184 56 T HN 0.423 nan 8.240 nan 0.000 0.522 57 D N 0.759 121.224 120.400 0.109 0.000 2.221 57 D HA -0.187 4.453 4.640 0.000 0.000 0.204 57 D C 1.992 178.368 176.300 0.127 0.000 0.982 57 D CA 1.631 55.750 54.000 0.198 0.000 0.857 57 D CB -0.279 40.750 40.800 0.381 0.000 0.934 57 D HN 0.543 nan 8.370 nan 0.000 0.475 58 S N -1.296 114.451 115.700 0.079 0.000 2.461 58 S HA 0.200 4.670 4.470 0.000 0.000 0.228 58 S C 2.070 176.687 174.600 0.028 0.000 1.005 58 S CA 0.696 58.922 58.200 0.044 0.000 0.942 58 S CB -0.436 62.775 63.200 0.019 0.000 0.776 58 S HN 0.763 nan 8.310 nan 0.000 0.514 59 G N -0.013 108.802 108.800 0.025 0.000 2.195 59 G HA2 -0.183 3.777 3.960 0.000 0.000 0.246 59 G HA3 -0.183 3.777 3.960 0.000 0.000 0.246 59 G C -0.113 174.776 174.900 -0.019 0.000 0.984 59 G CA 0.214 45.325 45.100 0.019 0.000 0.633 59 G HN 0.568 nan 8.290 nan 0.000 0.525 60 Q N 0.595 120.362 119.800 -0.055 0.000 2.274 60 Q HA 0.520 4.860 4.340 0.000 0.000 0.260 60 Q C -2.535 173.331 176.000 -0.225 0.000 0.974 60 Q CA -1.927 53.802 55.803 -0.122 0.000 0.876 60 Q CB 1.847 30.525 28.738 -0.100 0.000 1.297 60 Q HN 0.177 nan 8.270 nan 0.000 0.446 61 P HA 0.160 nan 4.420 nan 0.000 0.269 61 P C -0.348 176.656 177.300 -0.493 0.000 1.209 61 P CA 0.133 62.802 63.100 -0.717 0.000 0.776 61 P CB 0.522 31.276 31.700 -1.578 0.000 0.876 62 I N 1.936 122.281 120.570 -0.376 0.000 2.287 62 I HA 0.356 4.526 4.170 0.000 0.000 0.290 62 I C 0.278 176.259 176.117 -0.226 0.000 1.069 62 I CA -0.346 60.823 61.300 -0.219 0.000 1.237 62 I CB 0.457 38.407 38.000 -0.083 0.000 1.418 62 I HN 0.281 nan 8.210 nan 0.000 0.481 63 A N 8.092 130.767 122.820 -0.240 0.000 2.271 63 A HA 0.738 5.058 4.320 0.000 0.000 0.317 63 A C -0.413 177.111 177.584 -0.101 0.000 1.245 63 A CA -0.457 51.496 52.037 -0.141 0.000 0.857 63 A CB 0.413 19.323 19.000 -0.150 0.000 1.175 63 A HN 0.672 nan 8.150 nan 0.000 0.512 64 I N 2.411 122.917 120.570 -0.108 0.000 2.312 64 I HA 0.367 4.537 4.170 0.000 0.000 0.290 64 I C 0.545 176.559 176.117 -0.172 0.000 1.008 64 I CA -0.172 60.979 61.300 -0.249 0.000 1.226 64 I CB 1.201 38.942 38.000 -0.432 0.000 1.371 64 I HN 0.685 nan 8.210 nan 0.000 0.468 65 R N 5.245 125.665 120.500 -0.134 0.000 2.295 65 R HA 0.695 5.035 4.340 0.000 0.000 0.324 65 R C -0.321 175.928 176.300 -0.084 0.000 0.968 65 R CA -0.185 55.868 56.100 -0.078 0.000 0.837 65 R CB 1.296 31.575 30.300 -0.036 0.000 1.133 65 R HN 0.906 nan 8.270 nan 0.000 0.450 66 G N 2.806 111.557 108.800 -0.082 0.000 2.770 66 G HA2 -0.172 3.788 3.960 0.000 0.000 0.686 66 G HA3 -0.172 3.788 3.960 0.000 0.000 0.686 66 G C 0.083 174.927 174.900 -0.093 0.000 1.180 66 G CA -0.200 44.866 45.100 -0.056 0.000 0.767 66 G HN 0.717 nan 8.290 nan 0.000 0.646 67 R N 0.474 120.956 120.500 -0.030 0.000 2.113 67 R HA -0.156 4.185 4.340 0.000 0.000 0.244 67 R C 2.084 178.397 176.300 0.021 0.000 1.142 67 R CA 2.266 58.374 56.100 0.014 0.000 0.953 67 R CB -0.169 30.194 30.300 0.104 0.000 0.860 67 R HN 0.632 nan 8.270 nan 0.000 0.438 68 E N 0.465 120.667 120.200 0.004 0.000 2.107 68 E HA -0.125 4.225 4.350 0.000 0.000 0.191 68 E C 1.943 178.466 176.600 -0.129 0.000 0.982 68 E CA 0.747 57.119 56.400 -0.047 0.000 0.809 68 E CB -0.044 29.648 29.700 -0.013 0.000 0.756 68 E HN 0.294 nan 8.360 nan 0.000 0.459 69 K N 0.739 121.080 120.400 -0.099 0.000 2.063 69 K HA -0.083 4.237 4.320 0.000 0.000 0.208 69 K C 2.395 178.898 176.600 -0.162 0.000 1.048 69 K CA 0.628 56.861 56.287 -0.090 0.000 0.928 69 K CB -0.474 31.968 32.500 -0.096 0.000 0.713 69 K HN 0.180 nan 8.250 nan 0.000 0.442 70 L N 0.121 121.193 121.223 -0.252 0.000 2.083 70 L HA -0.144 4.196 4.340 0.000 0.000 0.209 70 L C 2.525 179.214 176.870 -0.301 0.000 1.083 70 L CA 1.448 56.105 54.840 -0.305 0.000 0.752 70 L CB -0.794 41.000 42.059 -0.441 0.000 0.899 70 L HN 0.302 nan 8.230 nan 0.000 0.433 71 G N -0.541 107.974 108.800 -0.475 0.000 2.418 71 G HA2 -0.227 3.734 3.960 0.000 0.000 0.217 71 G HA3 -0.227 3.734 3.960 0.000 0.000 0.217 71 G C 1.403 175.975 174.900 -0.546 0.000 1.158 71 G CA 0.584 45.173 45.100 -0.852 0.000 0.771 71 G HN 0.412 nan 8.290 nan 0.000 0.545 72 E N -0.101 119.823 120.200 -0.460 0.000 2.077 72 E HA -0.133 4.217 4.350 0.000 0.000 0.193 72 E C 2.264 178.233 176.600 -1.052 0.000 0.989 72 E CA 1.096 57.114 56.400 -0.638 0.000 0.800 72 E CB -0.198 29.189 29.700 -0.521 0.000 0.746 72 E HN 0.527 nan 8.360 nan 0.000 0.452 73 H N -0.027 118.548 119.070 -0.824 0.000 2.491 73 H HA 0.051 4.607 4.556 0.000 0.000 0.290 73 H C 1.842 176.942 175.328 -0.379 0.000 1.050 73 H CA 1.057 56.731 56.048 -0.624 0.000 1.309 73 H CB -0.180 29.474 29.762 -0.180 0.000 1.392 73 H HN 0.202 nan 8.280 nan 0.000 0.554 74 A N 0.258 122.937 122.820 -0.235 0.000 1.969 74 A HA -0.107 4.213 4.320 0.000 0.000 0.218 74 A C 2.486 179.980 177.584 -0.150 0.000 1.169 74 A CA 1.339 53.297 52.037 -0.130 0.000 0.635 74 A CB -0.669 18.266 19.000 -0.108 0.000 0.810 74 A HN 0.259 nan 8.150 nan 0.000 0.445 75 V N -1.353 118.362 119.914 -0.332 0.000 2.343 75 V HA -0.256 3.864 4.120 0.000 0.000 0.247 75 V C 2.418 178.468 176.094 -0.073 0.000 1.051 75 V CA 1.679 63.831 62.300 -0.247 0.000 1.036 75 V CB -0.980 30.636 31.823 -0.344 0.000 0.654 75 V HN 0.798 nan 8.190 nan 0.000 0.451 76 W N -0.040 121.225 121.300 -0.058 0.000 2.381 76 W HA -0.042 4.618 4.660 0.000 0.000 0.301 76 W C 2.734 179.236 176.519 -0.028 0.000 1.205 76 W CA 1.094 58.395 57.345 -0.074 0.000 1.285 76 W CB -1.596 27.779 29.460 -0.141 0.000 1.133 76 W HN 0.225 nan 8.180 nan 0.000 0.521 77 S N 0.549 116.377 115.700 0.213 0.000 2.453 77 S HA -0.078 4.392 4.470 0.000 0.000 0.231 77 S C 1.792 176.522 174.600 0.218 0.000 1.005 77 S CA 0.523 58.868 58.200 0.242 0.000 0.949 77 S CB -0.293 63.067 63.200 0.268 0.000 0.774 77 S HN 0.078 nan 8.310 nan 0.000 0.510 78 L N 2.331 123.636 121.223 0.137 0.000 2.201 78 L HA -0.090 4.250 4.340 0.000 0.000 0.212 78 L C 2.343 179.280 176.870 0.112 0.000 1.105 78 L CA 1.486 56.398 54.840 0.119 0.000 0.775 78 L CB -0.475 41.627 42.059 0.071 0.000 0.913 78 L HN 0.386 nan 8.230 nan 0.000 0.440 79 Q N -2.600 117.261 119.800 0.101 0.000 2.123 79 Q HA -0.120 4.221 4.340 0.000 0.000 0.196 79 Q C 2.335 178.352 176.000 0.029 0.000 0.958 79 Q CA 1.567 57.413 55.803 0.071 0.000 0.841 79 Q CB -0.942 27.836 28.738 0.067 0.000 0.915 79 Q HN 0.445 nan 8.270 nan 0.000 0.455 80 C N 0.367 119.654 119.300 -0.022 0.000 2.425 80 C HA 0.006 4.466 4.460 0.000 0.000 0.277 80 C C 0.773 175.482 174.990 -0.468 0.000 1.280 80 C CA 0.390 59.255 59.018 -0.256 0.000 1.744 80 C CB -0.719 26.790 27.740 -0.385 0.000 1.989 80 C HN 0.374 nan 8.230 nan 0.000 0.491 81 F N 0.790 120.822 119.950 0.137 0.000 2.660 81 F HA 0.295 4.822 4.527 0.000 0.000 0.352 81 F C -1.565 174.323 175.800 0.146 0.000 1.257 81 F CA -1.513 56.572 58.000 0.141 0.000 1.200 81 F CB 0.629 39.634 39.000 0.009 0.000 1.473 81 F HN 0.052 nan 8.300 nan 0.000 0.561 82 P HA -0.073 nan 4.420 nan 0.000 0.229 82 P C 0.213 177.610 177.300 0.163 0.000 1.160 82 P CA 1.163 64.365 63.100 0.170 0.000 0.777 82 P CB 0.298 32.068 31.700 0.116 0.000 0.814 83 D N -3.418 117.102 120.400 0.200 0.000 2.636 83 D HA -0.035 4.605 4.640 0.000 0.000 0.270 83 D C -0.135 176.236 176.300 0.118 0.000 1.430 83 D CA -0.833 53.246 54.000 0.131 0.000 0.796 83 D CB -1.179 39.673 40.800 0.087 0.000 1.117 83 D HN 0.138 nan 8.370 nan 0.000 0.480 84 W N 2.414 123.689 121.300 -0.042 0.000 2.257 84 W HA 0.317 4.977 4.660 0.000 0.000 0.337 84 W C -0.753 175.603 176.519 -0.272 0.000 1.321 84 W CA 0.090 57.322 57.345 -0.189 0.000 1.267 84 W CB 1.037 30.314 29.460 -0.306 0.000 1.187 84 W HN -0.093 nan 8.180 nan 0.000 0.565 85 V N 4.278 123.588 119.914 -1.008 0.000 2.709 85 V HA 0.505 4.625 4.120 0.000 0.000 0.308 85 V C -1.167 174.304 176.094 -1.038 0.000 1.062 85 V CA -1.504 60.339 62.300 -0.761 0.000 0.901 85 V CB 0.959 32.561 31.823 -0.368 0.000 1.003 85 V HN 0.556 nan 8.190 nan 0.000 0.425 86 W N 2.408 123.468 121.300 -0.401 0.000 2.315 86 W HA 0.695 5.355 4.660 0.000 0.000 0.316 86 W C 0.702 177.095 176.519 -0.210 0.000 1.211 86 W CA 0.169 57.350 57.345 -0.273 0.000 1.201 86 W CB 1.693 31.062 29.460 -0.152 0.000 1.184 86 W HN 0.933 nan 8.180 nan 0.000 0.544 87 T N -1.718 112.898 114.554 0.103 0.000 2.901 87 T HA 0.305 4.655 4.350 0.000 0.000 0.293 87 T C -0.278 174.476 174.700 0.091 0.000 1.084 87 T CA -0.847 61.285 62.100 0.054 0.000 1.008 87 T CB 1.678 70.549 68.868 0.005 0.000 1.170 87 T HN 0.571 nan 8.240 nan 0.000 0.509 88 D N 0.332 120.776 120.400 0.072 0.000 2.689 88 D HA -0.134 4.507 4.640 0.000 0.000 0.237 88 D C -0.392 175.956 176.300 0.079 0.000 1.148 88 D CA 0.448 54.497 54.000 0.080 0.000 0.656 88 D CB -1.172 39.690 40.800 0.102 0.000 1.050 88 D HN 0.649 nan 8.370 nan 0.000 0.426 89 I N 1.042 121.642 120.570 0.051 0.000 2.452 89 I HA -0.013 4.158 4.170 0.000 0.000 0.287 89 I C 0.917 177.033 176.117 -0.003 0.000 1.079 89 I CA 0.456 61.767 61.300 0.018 0.000 1.387 89 I CB 0.543 38.514 38.000 -0.049 0.000 1.404 89 I HN -0.134 nan 8.210 nan 0.000 0.522 90 Q N 7.178 126.970 119.800 -0.015 0.000 2.325 90 Q HA 0.590 4.930 4.340 0.000 0.000 0.270 90 Q C -0.959 174.880 176.000 -0.269 0.000 1.020 90 Q CA -0.578 55.123 55.803 -0.170 0.000 0.785 90 Q CB 2.708 31.324 28.738 -0.204 0.000 1.259 90 Q HN 0.571 nan 8.270 nan 0.000 0.452 91 I N 2.679 123.062 120.570 -0.312 0.000 2.359 91 I HA 0.339 4.509 4.170 0.000 0.000 0.294 91 I C -0.823 175.103 176.117 -0.318 0.000 0.987 91 I CA -0.602 60.601 61.300 -0.161 0.000 1.225 91 I CB 0.706 38.682 38.000 -0.040 0.000 1.366 91 I HN 0.474 nan 8.210 nan 0.000 0.466 92 F N 4.466 124.557 119.950 0.235 0.000 2.375 92 F HA 0.358 4.885 4.527 0.000 0.000 0.361 92 F C 0.631 176.517 175.800 0.144 0.000 1.117 92 F CA -0.718 57.388 58.000 0.176 0.000 1.037 92 F CB 0.835 39.940 39.000 0.176 0.000 1.192 92 F HN 0.433 nan 8.300 nan 0.000 0.452 93 E N 1.219 121.486 120.200 0.112 0.000 2.392 93 E HA 0.350 4.700 4.350 0.000 0.000 0.259 93 E C 0.227 176.735 176.600 -0.154 0.000 1.108 93 E CA -0.197 56.036 56.400 -0.278 0.000 0.916 93 E CB 0.922 30.515 29.700 -0.178 0.000 0.989 93 E HN 0.641 nan 8.360 nan 0.000 0.432 94 T N -2.314 112.076 114.554 -0.272 0.000 2.858 94 T HA 0.041 4.391 4.350 0.000 0.000 0.285 94 T C 0.989 175.624 174.700 -0.109 0.000 1.052 94 T CA -0.852 61.177 62.100 -0.118 0.000 1.009 94 T CB 1.380 70.203 68.868 -0.075 0.000 1.241 94 T HN 0.510 nan 8.240 nan 0.000 0.542 95 Q N 0.413 120.171 119.800 -0.070 0.000 2.297 95 Q HA -0.135 4.205 4.340 0.000 0.000 0.208 95 Q C 0.028 176.016 176.000 -0.019 0.000 0.981 95 Q CA 1.467 57.244 55.803 -0.043 0.000 0.876 95 Q CB -0.650 28.066 28.738 -0.037 0.000 0.921 95 Q HN 0.728 nan 8.270 nan 0.000 0.446 96 D N 1.862 122.263 120.400 0.002 0.000 2.359 96 D HA 0.182 4.822 4.640 0.000 0.000 0.230 96 D C -1.949 174.374 176.300 0.039 0.000 1.118 96 D CA -2.581 51.465 54.000 0.077 0.000 0.844 96 D CB 1.681 42.609 40.800 0.214 0.000 1.059 96 D HN -0.105 nan 8.370 nan 0.000 0.493 97 P HA -0.049 nan 4.420 nan 0.000 0.223 97 P C 0.367 177.737 177.300 0.117 0.000 1.144 97 P CA 0.659 63.771 63.100 0.020 0.000 0.783 97 P CB 0.319 32.040 31.700 0.034 0.000 0.771 98 N N -2.185 116.628 118.700 0.188 0.000 2.251 98 N HA 0.028 4.769 4.740 0.000 0.000 0.217 98 N C -0.730 175.052 175.510 0.454 0.000 1.124 98 N CA 0.115 53.346 53.050 0.302 0.000 0.843 98 N CB 0.135 38.756 38.487 0.223 0.000 1.024 98 N HN 0.178 nan 8.380 nan 0.000 0.501 99 W N 0.739 122.156 121.300 0.195 0.000 2.830 99 W HA 0.403 5.064 4.660 0.000 0.000 0.335 99 W C -1.804 174.737 176.519 0.036 0.000 1.043 99 W CA -1.057 56.383 57.345 0.157 0.000 1.239 99 W CB 0.283 29.781 29.460 0.063 0.000 1.378 99 W HN -0.255 nan 8.180 nan 0.000 0.456 100 F N 3.501 123.729 119.950 0.462 0.000 2.577 100 F HA 0.564 5.092 4.527 0.000 0.000 0.318 100 F C -0.648 175.257 175.800 0.174 0.000 1.065 100 F CA -0.754 57.441 58.000 0.325 0.000 0.929 100 F CB 1.439 40.584 39.000 0.241 0.000 1.237 100 F HN 0.079 nan 8.300 nan 0.000 0.468 101 W N 1.139 122.752 121.300 0.522 0.000 2.761 101 W HA 0.791 5.451 4.660 0.000 0.000 0.340 101 W C -1.392 175.443 176.519 0.526 0.000 1.072 101 W CA -0.856 56.760 57.345 0.451 0.000 1.215 101 W CB 1.833 31.429 29.460 0.227 0.000 1.420 101 W HN 0.122 nan 8.180 nan 0.000 0.519 102 V N 1.760 122.087 119.914 0.690 0.000 2.638 102 V HA 0.318 4.438 4.120 0.000 0.000 0.306 102 V C -0.647 175.738 176.094 0.485 0.000 1.052 102 V CA -1.195 61.413 62.300 0.514 0.000 0.885 102 V CB 1.646 33.680 31.823 0.350 0.000 0.999 102 V HN 0.546 nan 8.190 nan 0.000 0.424 103 E N 3.577 124.043 120.200 0.444 0.000 2.166 103 E HA 0.722 5.072 4.350 0.000 0.000 0.275 103 E C -0.719 175.993 176.600 0.188 0.000 0.941 103 E CA -0.348 56.236 56.400 0.307 0.000 0.784 103 E CB 1.717 31.660 29.700 0.405 0.000 1.115 103 E HN 0.985 nan 8.360 nan 0.000 0.399 104 C N 1.921 121.284 119.300 0.106 0.000 3.293 104 C HA 0.699 5.159 4.460 0.000 0.000 0.362 104 C C -0.912 174.201 174.990 0.204 0.000 1.539 104 C CA -1.053 58.057 59.018 0.154 0.000 1.201 104 C CB 1.142 28.979 27.740 0.162 0.000 1.770 104 C HN 0.742 nan 8.230 nan 0.000 0.440 105 R N 0.443 121.122 120.500 0.299 0.000 2.943 105 R HA 0.877 5.217 4.340 0.000 0.000 0.246 105 R C -0.232 176.343 176.300 0.460 0.000 1.201 105 R CA -0.027 56.314 56.100 0.402 0.000 1.056 105 R CB 1.583 32.016 30.300 0.221 0.000 1.243 105 R HN 1.434 nan 8.270 nan 0.000 0.498 106 G N 0.009 109.026 108.800 0.361 0.000 2.703 106 G HA2 0.475 4.435 3.960 0.000 0.000 0.294 106 G HA3 0.475 4.435 3.960 0.000 0.000 0.294 106 G C -1.651 172.877 174.900 -0.620 0.000 1.451 106 G CA -0.633 44.326 45.100 -0.235 0.000 0.869 106 G HN 0.585 nan 8.290 nan 0.000 0.516 107 E N -0.338 119.088 120.200 -1.290 0.000 2.372 107 E HA 0.780 5.130 4.350 0.000 0.000 0.279 107 E C -0.362 175.748 176.600 -0.816 0.000 0.946 107 E CA -0.996 54.906 56.400 -0.830 0.000 0.769 107 E CB 2.321 31.822 29.700 -0.332 0.000 1.230 107 E HN 1.597 nan 8.360 nan 0.000 0.442 108 G N 0.305 109.037 108.800 -0.112 0.000 2.368 108 G HA2 0.521 4.482 3.960 0.000 0.000 0.293 108 G HA3 0.521 4.482 3.960 0.000 0.000 0.293 108 G C -1.097 174.021 174.900 0.362 0.000 1.467 108 G CA -0.482 44.733 45.100 0.191 0.000 0.804 108 G HN 0.781 nan 8.290 nan 0.000 0.535 109 A N -0.395 122.594 122.820 0.281 0.000 2.531 109 A HA 0.520 4.840 4.320 0.000 0.000 0.236 109 A C 0.129 177.905 177.584 0.320 0.000 1.062 109 A CA 0.398 52.582 52.037 0.246 0.000 0.760 109 A CB 0.197 19.290 19.000 0.155 0.000 0.995 109 A HN 1.485 nan 8.150 nan 0.000 0.501 110 I N 2.410 123.081 120.570 0.169 0.000 2.436 110 I HA 0.533 4.703 4.170 0.000 0.000 0.289 110 I C -1.107 174.942 176.117 -0.113 0.000 1.010 110 I CA -0.608 60.666 61.300 -0.044 0.000 1.098 110 I CB 1.826 39.729 38.000 -0.162 0.000 1.266 110 I HN 0.285 nan 8.210 nan 0.000 0.434 111 V N 8.203 128.050 119.914 -0.112 0.000 2.467 111 V HA 0.351 4.472 4.120 0.000 0.000 0.260 111 V C -0.490 175.705 176.094 0.169 0.000 0.963 111 V CA -0.363 61.951 62.300 0.024 0.000 0.856 111 V CB 0.297 32.133 31.823 0.022 0.000 1.087 111 V HN 0.515 nan 8.190 nan 0.000 0.467 112 F N 3.125 123.026 119.950 -0.083 0.000 2.422 112 F HA 0.540 5.067 4.527 0.000 0.000 0.333 112 F C -1.831 174.007 175.800 0.064 0.000 1.095 112 F CA -2.733 55.245 58.000 -0.035 0.000 1.038 112 F CB 2.374 41.380 39.000 0.010 0.000 1.156 112 F HN 0.239 nan 8.300 nan 0.000 0.483 113 P HA 0.097 nan 4.420 nan 0.000 0.264 113 P C 0.456 177.794 177.300 0.064 0.000 1.193 113 P CA 0.789 63.920 63.100 0.053 0.000 0.763 113 P CB 0.532 32.204 31.700 -0.047 0.000 0.810 114 G N 1.063 109.837 108.800 -0.043 0.000 2.176 114 G HA2 -0.229 3.731 3.960 0.000 0.000 0.253 114 G HA3 -0.229 3.731 3.960 0.000 0.000 0.253 114 G C -0.370 174.257 174.900 -0.454 0.000 0.979 114 G CA -0.285 44.670 45.100 -0.241 0.000 0.641 114 G HN 0.469 nan 8.290 nan 0.000 0.530 115 Y N 0.673 120.995 120.300 0.037 0.000 2.570 115 Y HA 0.622 5.172 4.550 0.000 0.000 0.345 115 Y C -1.834 174.071 175.900 0.008 0.000 1.014 115 Y CA -2.186 55.927 58.100 0.022 0.000 1.063 115 Y CB 1.525 39.999 38.460 0.024 0.000 1.272 115 Y HN -0.015 nan 8.280 nan 0.000 0.477 116 P HA 0.101 nan 4.420 nan 0.000 0.269 116 P C -0.549 176.799 177.300 0.080 0.000 1.209 116 P CA -0.428 62.724 63.100 0.088 0.000 0.776 116 P CB 0.892 32.633 31.700 0.069 0.000 0.876 117 R N 0.759 121.292 120.500 0.055 0.000 2.640 117 R HA 0.386 4.726 4.340 0.000 0.000 0.270 117 R C 0.367 176.687 176.300 0.033 0.000 1.024 117 R CA 0.661 56.784 56.100 0.039 0.000 1.085 117 R CB -0.131 30.193 30.300 0.040 0.000 0.963 117 R HN 0.780 nan 8.270 nan 0.000 0.426 118 G N 1.529 110.343 108.800 0.024 0.000 2.727 118 G HA2 0.280 4.240 3.960 0.000 0.000 0.289 118 G HA3 0.280 4.240 3.960 0.000 0.000 0.289 118 G C -1.857 173.093 174.900 0.084 0.000 1.418 118 G CA -0.534 44.589 45.100 0.038 0.000 0.818 118 G HN 0.482 nan 8.290 nan 0.000 0.486 119 Q N -0.514 119.353 119.800 0.112 0.000 2.322 119 Q HA 0.585 4.925 4.340 0.000 0.000 0.265 119 Q C -1.920 174.235 176.000 0.258 0.000 0.985 119 Q CA -0.788 55.115 55.803 0.167 0.000 0.849 119 Q CB 1.366 30.173 28.738 0.115 0.000 1.274 119 Q HN 0.530 nan 8.270 nan 0.000 0.449 120 Y N 3.947 124.360 120.300 0.187 0.000 2.364 120 Y HA 0.676 5.226 4.550 0.000 0.000 0.340 120 Y C -1.212 174.857 175.900 0.282 0.000 0.975 120 Y CA -0.936 57.309 58.100 0.241 0.000 1.089 120 Y CB 1.127 39.790 38.460 0.339 0.000 1.192 120 Y HN 0.667 nan 8.280 nan 0.000 0.454 121 R N 4.901 125.456 120.500 0.092 0.000 2.673 121 R HA 0.485 4.825 4.340 0.000 0.000 0.281 121 R C -1.453 174.761 176.300 -0.143 0.000 0.991 121 R CA -1.052 55.003 56.100 -0.074 0.000 0.896 121 R CB 2.621 32.929 30.300 0.013 0.000 1.201 121 R HN 0.893 nan 8.270 nan 0.000 0.457 122 N N -0.604 118.027 118.700 -0.115 0.000 3.020 122 N HA 0.140 4.880 4.740 0.000 0.000 0.248 122 N C -1.773 173.669 175.510 -0.114 0.000 1.480 122 N CA -0.665 52.252 53.050 -0.221 0.000 0.874 122 N CB 2.039 40.168 38.487 -0.597 0.000 1.433 122 N HN 0.494 nan 8.380 nan 0.000 0.530 123 H N 1.113 119.996 119.070 -0.311 0.000 2.472 123 H HA 0.483 5.039 4.556 0.000 0.000 0.338 123 H C -1.439 173.693 175.328 -0.327 0.000 1.133 123 H CA 0.123 56.097 56.048 -0.123 0.000 1.216 123 H CB 0.659 30.403 29.762 -0.030 0.000 1.497 123 H HN 0.375 nan 8.280 nan 0.000 0.500 124 F N 3.180 122.943 119.950 -0.310 0.000 2.588 124 F HA 0.405 4.933 4.527 0.000 0.000 0.310 124 F C -0.676 175.016 175.800 -0.180 0.000 1.082 124 F CA -0.791 57.146 58.000 -0.105 0.000 0.929 124 F CB 1.824 40.861 39.000 0.062 0.000 1.254 124 F HN 0.272 nan 8.300 nan 0.000 0.455 125 L N 3.185 124.513 121.223 0.174 0.000 2.346 125 L HA 0.569 4.909 4.340 0.000 0.000 0.276 125 L C -0.802 176.202 176.870 0.223 0.000 1.006 125 L CA -0.724 54.273 54.840 0.262 0.000 0.817 125 L CB 1.890 44.127 42.059 0.297 0.000 1.272 125 L HN 0.583 nan 8.230 nan 0.000 0.421 126 H N 0.976 120.249 119.070 0.337 0.000 2.572 126 H HA 0.361 4.918 4.556 0.000 0.000 0.359 126 H C -0.972 174.326 175.328 -0.049 0.000 1.134 126 H CA -0.523 55.569 56.048 0.073 0.000 1.187 126 H CB 2.624 32.274 29.762 -0.186 0.000 1.597 126 H HN 0.464 nan 8.280 nan 0.000 0.524 127 S N 2.804 118.296 115.700 -0.345 0.000 2.454 127 S HA 0.549 5.019 4.470 0.000 0.000 0.306 127 S C -1.226 172.905 174.600 -0.782 0.000 1.100 127 S CA -0.590 57.118 58.200 -0.821 0.000 1.087 127 S CB 0.074 62.717 63.200 -0.929 0.000 1.019 127 S HN 0.395 nan 8.310 nan 0.000 0.480 128 F N 3.856 123.564 119.950 -0.402 0.000 2.499 128 F HA 0.528 5.055 4.527 0.000 0.000 0.333 128 F C 0.591 176.153 175.800 -0.396 0.000 1.138 128 F CA -0.777 56.964 58.000 -0.431 0.000 0.945 128 F CB 1.744 40.552 39.000 -0.320 0.000 1.181 128 F HN 0.360 nan 8.300 nan 0.000 0.435 129 R N 3.233 123.432 120.500 -0.501 0.000 2.514 129 R HA 0.631 4.971 4.340 0.000 0.000 0.301 129 R C -1.460 174.597 176.300 -0.404 0.000 0.962 129 R CA -0.790 55.032 56.100 -0.464 0.000 0.882 129 R CB 1.871 31.719 30.300 -0.754 0.000 1.143 129 R HN 0.453 nan 8.270 nan 0.000 0.452 130 F N 0.561 120.436 119.950 -0.124 0.000 2.507 130 F HA 0.376 4.903 4.527 0.000 0.000 0.327 130 F C 0.328 176.097 175.800 -0.053 0.000 1.068 130 F CA -0.592 57.364 58.000 -0.073 0.000 0.965 130 F CB 2.067 41.066 39.000 -0.003 0.000 1.192 130 F HN 0.397 nan 8.300 nan 0.000 0.476 131 E N 1.748 122.024 120.200 0.127 0.000 2.287 131 E HA 0.241 4.591 4.350 0.000 0.000 0.274 131 E C -1.033 175.621 176.600 0.091 0.000 0.896 131 E CA -0.590 55.860 56.400 0.083 0.000 0.788 131 E CB 0.801 30.514 29.700 0.022 0.000 1.244 131 E HN 0.700 nan 8.360 nan 0.000 0.408 132 N N 3.093 121.838 118.700 0.075 0.000 2.735 132 N HA -0.219 4.521 4.740 0.000 0.000 0.248 132 N C 0.575 176.121 175.510 0.060 0.000 1.083 132 N CA 1.538 54.613 53.050 0.042 0.000 0.703 132 N CB -1.430 37.073 38.487 0.027 0.000 1.005 132 N HN 1.008 nan 8.380 nan 0.000 0.550 133 G N -1.736 107.145 108.800 0.134 0.000 2.162 133 G HA2 -0.316 3.645 3.960 0.000 0.000 0.260 133 G HA3 -0.316 3.645 3.960 0.000 0.000 0.260 133 G C -0.001 175.136 174.900 0.394 0.000 0.976 133 G CA 0.830 46.075 45.100 0.242 0.000 0.655 133 G HN 0.467 nan 8.290 nan 0.000 0.533 134 L N -0.568 120.821 121.223 0.277 0.000 2.309 134 L HA 0.667 5.008 4.340 0.000 0.000 0.261 134 L C 0.527 177.320 176.870 -0.128 0.000 1.021 134 L CA -1.493 53.422 54.840 0.124 0.000 0.823 134 L CB 1.875 43.967 42.059 0.056 0.000 1.366 134 L HN -0.013 nan 8.230 nan 0.000 0.423 135 I N 1.454 121.744 120.570 -0.467 0.000 2.379 135 I HA 0.048 4.218 4.170 0.000 0.000 0.290 135 I C 0.808 176.657 176.117 -0.447 0.000 1.063 135 I CA 0.136 60.905 61.300 -0.884 0.000 1.351 135 I CB 1.194 38.400 38.000 -1.325 0.000 1.410 135 I HN 0.587 nan 8.210 nan 0.000 0.505 136 K N 5.168 125.359 120.400 -0.348 0.000 2.211 136 K HA 0.136 4.456 4.320 0.000 0.000 0.201 136 K C 0.336 176.859 176.600 -0.128 0.000 1.052 136 K CA 0.872 57.069 56.287 -0.151 0.000 0.973 136 K CB 0.396 32.811 32.500 -0.141 0.000 0.766 136 K HN 0.614 nan 8.250 nan 0.000 0.466 137 E N 0.559 120.593 120.200 -0.276 0.000 2.307 137 E HA 0.080 4.430 4.350 0.000 0.000 0.280 137 E C -1.849 174.487 176.600 -0.440 0.000 0.900 137 E CA -0.627 55.608 56.400 -0.275 0.000 0.790 137 E CB 1.078 30.568 29.700 -0.350 0.000 1.261 137 E HN 0.070 nan 8.360 nan 0.000 0.405 138 Q N 4.423 124.019 119.800 -0.339 0.000 2.337 138 Q HA 0.474 4.814 4.340 0.000 0.000 0.266 138 Q C -1.366 174.305 176.000 -0.550 0.000 1.023 138 Q CA -0.523 54.916 55.803 -0.608 0.000 0.829 138 Q CB 1.495 29.944 28.738 -0.482 0.000 1.306 138 Q HN 0.632 nan 8.270 nan 0.000 0.449 139 R N 2.214 122.304 120.500 -0.683 0.000 2.574 139 R HA 0.336 4.676 4.340 0.000 0.000 0.288 139 R C -1.014 175.009 176.300 -0.461 0.000 1.004 139 R CA -0.607 55.038 56.100 -0.760 0.000 0.895 139 R CB 2.228 31.726 30.300 -1.336 0.000 1.191 139 R HN 0.600 nan 8.270 nan 0.000 0.444 140 E N 3.503 123.517 120.200 -0.309 0.000 2.175 140 E HA 0.329 4.679 4.350 0.000 0.000 0.278 140 E C -1.298 175.116 176.600 -0.310 0.000 0.969 140 E CA -0.544 55.710 56.400 -0.244 0.000 0.796 140 E CB 0.832 30.541 29.700 0.015 0.000 1.104 140 E HN 0.327 nan 8.360 nan 0.000 0.395 141 F N 5.050 125.035 119.950 0.058 0.000 2.477 141 F HA 0.406 4.933 4.527 0.000 0.000 0.335 141 F C -0.036 175.830 175.800 0.110 0.000 1.130 141 F CA -0.795 57.289 58.000 0.139 0.000 0.948 141 F CB 1.326 40.422 39.000 0.160 0.000 1.154 141 F HN 0.455 nan 8.300 nan 0.000 0.439 142 M N 0.687 120.421 119.600 0.222 0.000 3.079 142 M HA 0.520 5.000 4.480 0.000 0.000 0.277 142 M C -1.391 174.937 176.300 0.047 0.000 1.317 142 M CA -0.958 54.377 55.300 0.058 0.000 0.793 142 M CB 0.845 33.375 32.600 -0.117 0.000 1.690 142 M HN 0.184 nan 8.290 nan 0.000 0.451 143 N N 0.867 119.554 118.700 -0.023 0.000 2.469 143 N HA 0.455 5.195 4.740 0.000 0.000 0.239 143 N C -2.246 173.206 175.510 -0.098 0.000 1.053 143 N CA -2.063 50.966 53.050 -0.035 0.000 0.937 143 N CB 0.754 39.221 38.487 -0.033 0.000 1.163 143 N HN 0.412 nan 8.380 nan 0.000 0.509 144 P HA -0.021 nan 4.420 nan 0.000 0.225 144 P C 0.953 177.813 177.300 -0.733 0.000 1.148 144 P CA 0.651 63.524 63.100 -0.378 0.000 0.779 144 P CB 0.202 31.656 31.700 -0.411 0.000 0.780 145 C N -0.349 118.652 119.300 -0.497 0.000 2.422 145 C HA -0.075 4.385 4.460 0.000 0.000 0.279 145 C C 2.500 177.414 174.990 -0.126 0.000 1.305 145 C CA 0.749 59.566 59.018 -0.335 0.000 1.757 145 C CB -1.358 26.343 27.740 -0.065 0.000 1.962 145 C HN 0.300 nan 8.230 nan 0.000 0.499 146 E N 0.402 120.561 120.200 -0.068 0.000 2.150 146 E HA -0.205 4.145 4.350 0.000 0.000 0.193 146 E C 2.053 178.727 176.600 0.123 0.000 0.985 146 E CA 0.855 57.299 56.400 0.073 0.000 0.814 146 E CB -0.494 29.280 29.700 0.124 0.000 0.752 146 E HN 0.743 nan 8.360 nan 0.000 0.466 147 Q N -0.363 119.425 119.800 -0.019 0.000 2.083 147 Q HA -0.109 4.232 4.340 0.000 0.000 0.198 147 Q C 1.874 177.794 176.000 -0.134 0.000 0.969 147 Q CA 0.671 56.306 55.803 -0.280 0.000 0.838 147 Q CB -0.019 28.452 28.738 -0.444 0.000 0.900 147 Q HN 0.089 nan 8.270 nan 0.000 0.436 148 F N 1.142 121.022 119.950 -0.117 0.000 2.063 148 F HA -0.254 4.274 4.527 0.000 0.000 0.298 148 F C 2.344 178.098 175.800 -0.077 0.000 1.109 148 F CA 1.533 59.473 58.000 -0.101 0.000 1.212 148 F CB -0.966 38.012 39.000 -0.037 0.000 0.973 148 F HN 0.123 nan 8.300 nan 0.000 0.480 149 R N 0.239 120.838 120.500 0.166 0.000 2.091 149 R HA -0.167 4.173 4.340 0.000 0.000 0.238 149 R C 2.437 178.776 176.300 0.064 0.000 1.136 149 R CA 1.781 57.944 56.100 0.105 0.000 0.959 149 R CB -0.869 29.492 30.300 0.101 0.000 0.856 149 R HN 0.428 nan 8.270 nan 0.000 0.437 150 S N 0.857 116.582 115.700 0.043 0.000 2.419 150 S HA -0.074 4.396 4.470 0.000 0.000 0.233 150 S C 1.809 176.365 174.600 -0.074 0.000 1.016 150 S CA 0.939 59.147 58.200 0.013 0.000 0.974 150 S CB -0.168 63.057 63.200 0.041 0.000 0.786 150 S HN 0.279 nan 8.310 nan 0.000 0.492 151 L N 0.795 121.936 121.223 -0.137 0.000 2.592 151 L HA 0.350 4.690 4.340 0.000 0.000 0.227 151 L C 1.701 178.568 176.870 -0.005 0.000 1.127 151 L CA 0.251 54.977 54.840 -0.189 0.000 0.884 151 L CB -0.531 41.230 42.059 -0.497 0.000 1.065 151 L HN 0.576 nan 8.230 nan 0.000 0.457 152 G N 1.393 110.207 108.800 0.023 0.000 2.176 152 G HA2 -0.291 3.670 3.960 0.000 0.000 0.252 152 G HA3 -0.291 3.670 3.960 0.000 0.000 0.252 152 G C 0.121 175.055 174.900 0.056 0.000 1.024 152 G CA -0.069 45.064 45.100 0.055 0.000 0.755 152 G HN 0.319 nan 8.290 nan 0.000 0.507 153 I N 0.762 121.352 120.570 0.034 0.000 2.342 153 I HA 0.228 4.398 4.170 0.000 0.000 0.291 153 I C 0.942 177.046 176.117 -0.021 0.000 1.010 153 I CA -0.582 60.702 61.300 -0.025 0.000 1.308 153 I CB 1.274 39.181 38.000 -0.155 0.000 1.400 153 I HN 0.263 nan 8.210 nan 0.000 0.488 154 E N 5.771 125.950 120.200 -0.035 0.000 2.415 154 E HA 0.093 4.443 4.350 0.000 0.000 0.263 154 E C -1.099 175.498 176.600 -0.005 0.000 0.995 154 E CA -0.316 56.080 56.400 -0.007 0.000 0.915 154 E CB 0.936 30.628 29.700 -0.013 0.000 0.951 154 E HN 0.328 nan 8.360 nan 0.000 0.449 155 V N 7.139 127.094 119.914 0.069 0.000 2.383 155 V HA 0.216 4.336 4.120 0.000 0.000 0.275 155 V C -1.872 174.275 176.094 0.088 0.000 1.036 155 V CA -1.511 60.873 62.300 0.140 0.000 0.889 155 V CB 0.820 32.747 31.823 0.173 0.000 0.985 155 V HN 0.778 nan 8.190 nan 0.000 0.459 156 P HA 0.205 nan 4.420 nan 0.000 0.268 156 P C -0.534 176.806 177.300 0.067 0.000 1.208 156 P CA -0.131 63.007 63.100 0.063 0.000 0.777 156 P CB 0.633 32.374 31.700 0.068 0.000 0.875 157 E N 0.807 121.035 120.200 0.047 0.000 2.272 157 E HA 0.379 4.729 4.350 0.000 0.000 0.269 157 E C -1.565 175.055 176.600 0.033 0.000 0.877 157 E CA -0.865 55.559 56.400 0.041 0.000 0.755 157 E CB 1.587 31.307 29.700 0.034 0.000 1.192 157 E HN 0.061 nan 8.360 nan 0.000 0.422 158 V N 4.990 124.922 119.914 0.031 0.000 2.364 158 V HA 0.313 4.433 4.120 0.000 0.000 0.272 158 V C 0.241 176.346 176.094 0.019 0.000 1.036 158 V CA -0.552 61.762 62.300 0.024 0.000 0.880 158 V CB 0.904 32.742 31.823 0.024 0.000 0.991 158 V HN 0.637 nan 8.190 nan 0.000 0.460 159 R N 5.341 125.851 120.500 0.016 0.000 2.404 159 R HA 0.327 4.667 4.340 0.000 0.000 0.315 159 R C 0.040 176.346 176.300 0.011 0.000 1.032 159 R CA 0.067 56.175 56.100 0.013 0.000 0.992 159 R CB 0.442 30.749 30.300 0.012 0.000 0.959 159 R HN 0.643 nan 8.270 nan 0.000 0.428 160 R N 0.000 120.506 120.500 0.009 0.000 2.786 160 R HA 0.000 4.340 4.340 0.000 0.000 0.208 160 R CA 0.000 56.104 56.100 0.007 0.000 0.921 160 R CB 0.000 30.304 30.300 0.006 0.000 0.687 160 R HN 0.000 nan 8.270 nan 0.000 0.535