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 2wub_1_Q DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQDVS TAVAWYQQKP GKAPKLLIYS DATA SEQUENCE ASFLYSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SNRAPATFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.301 176.300 0.002 0.000 2.045 1 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 1 D CB 0.000 40.802 40.800 0.003 0.000 0.688 2 I N 2.253 122.820 120.570 -0.004 0.000 2.529 2 I HA 0.114 4.283 4.170 -0.002 0.000 0.284 2 I C 0.396 176.515 176.117 0.003 0.000 1.082 2 I CA -0.259 61.041 61.300 -0.000 0.000 1.406 2 I CB 0.627 38.621 38.000 -0.010 0.000 1.405 2 I HN 0.102 nan 8.210 nan 0.000 0.548 3 Q N 6.663 126.472 119.800 0.016 0.000 2.241 3 Q HA 0.470 4.809 4.340 -0.002 0.000 0.254 3 Q C -0.817 175.201 176.000 0.030 0.000 0.917 3 Q CA -0.621 55.197 55.803 0.026 0.000 0.919 3 Q CB 2.378 31.136 28.738 0.032 0.000 1.237 3 Q HN 0.444 nan 8.270 nan 0.000 0.434 4 M N 2.319 121.939 119.600 0.033 0.000 2.072 4 M HA 0.294 4.773 4.480 -0.002 0.000 0.331 4 M C -0.596 175.743 176.300 0.065 0.000 1.004 4 M CA -0.390 54.931 55.300 0.035 0.000 0.952 4 M CB 1.157 33.756 32.600 -0.003 0.000 1.511 4 M HN 0.284 nan 8.290 nan 0.000 0.422 5 T N 4.204 118.804 114.554 0.076 0.000 2.821 5 T HA 0.454 4.803 4.350 -0.002 0.000 0.307 5 T C 0.187 174.953 174.700 0.110 0.000 1.034 5 T CA -0.573 61.580 62.100 0.089 0.000 0.953 5 T CB 0.819 69.733 68.868 0.077 0.000 0.968 5 T HN 0.497 nan 8.240 nan 0.000 0.462 6 Q N 1.874 121.749 119.800 0.125 0.000 2.227 6 Q HA 0.736 5.075 4.340 -0.002 0.000 0.245 6 Q C -0.278 175.803 176.000 0.135 0.000 0.926 6 Q CA -0.944 54.954 55.803 0.159 0.000 0.895 6 Q CB 1.495 30.348 28.738 0.191 0.000 1.230 6 Q HN 0.732 nan 8.270 nan 0.000 0.450 7 S N 0.014 115.799 115.700 0.142 0.000 2.537 7 S HA 0.615 5.084 4.470 -0.002 0.000 0.271 7 S C -2.878 171.782 174.600 0.100 0.000 1.148 7 S CA -1.381 56.882 58.200 0.106 0.000 0.868 7 S CB 1.821 65.073 63.200 0.085 0.000 1.115 7 S HN 0.406 nan 8.310 nan 0.000 0.461 8 P HA 0.256 nan 4.420 nan 0.000 0.276 8 P C 1.004 178.351 177.300 0.078 0.000 1.261 8 P CA -0.464 62.677 63.100 0.069 0.000 0.800 8 P CB 0.787 32.520 31.700 0.056 0.000 1.066 9 S N -0.192 115.549 115.700 0.069 0.000 2.419 9 S HA -0.035 4.434 4.470 -0.002 0.000 0.233 9 S C 0.905 175.548 174.600 0.072 0.000 1.016 9 S CA 0.935 59.177 58.200 0.069 0.000 0.974 9 S CB -0.876 62.359 63.200 0.058 0.000 0.786 9 S HN 0.802 nan 8.310 nan 0.000 0.492 10 S N 0.022 115.765 115.700 0.072 0.000 2.615 10 S HA 0.717 5.186 4.470 -0.002 0.000 0.268 10 S C -1.489 173.162 174.600 0.084 0.000 1.146 10 S CA -0.797 57.455 58.200 0.086 0.000 0.818 10 S CB 1.296 64.546 63.200 0.082 0.000 1.111 10 S HN 1.132 nan 8.310 nan 0.000 0.465 11 L N -2.495 118.793 121.223 0.107 0.000 2.794 11 L HA 0.939 5.278 4.340 -0.002 0.000 0.261 11 L C -1.228 175.732 176.870 0.150 0.000 0.989 11 L CA -0.653 54.250 54.840 0.104 0.000 0.900 11 L CB 1.481 43.587 42.059 0.078 0.000 1.473 11 L HN 0.651 nan 8.230 nan 0.000 0.414 12 S N 0.418 116.207 115.700 0.148 0.000 2.473 12 S HA 0.994 5.463 4.470 -0.002 0.000 0.307 12 S C -0.277 174.431 174.600 0.181 0.000 1.094 12 S CA 0.064 58.381 58.200 0.195 0.000 1.070 12 S CB 1.529 64.857 63.200 0.214 0.000 1.019 12 S HN 1.133 nan 8.310 nan 0.000 0.480 13 A N 2.277 125.246 122.820 0.248 0.000 2.524 13 A HA 0.957 5.276 4.320 -0.002 0.000 0.289 13 A C -0.940 176.800 177.584 0.260 0.000 1.248 13 A CA -0.769 51.397 52.037 0.215 0.000 0.712 13 A CB 1.326 20.430 19.000 0.173 0.000 1.312 13 A HN 0.636 nan 8.150 nan 0.000 0.441 14 S N -0.750 115.073 115.700 0.206 0.000 2.541 14 S HA 0.524 4.993 4.470 -0.002 0.000 0.280 14 S C -0.593 174.113 174.600 0.177 0.000 1.112 14 S CA -0.585 57.730 58.200 0.192 0.000 0.925 14 S CB 1.607 64.851 63.200 0.072 0.000 1.067 14 S HN 0.961 nan 8.310 nan 0.000 0.479 15 V N 2.404 122.442 119.914 0.207 0.000 2.780 15 V HA 0.193 4.312 4.120 -0.002 0.000 0.301 15 V C 1.617 177.732 176.094 0.034 0.000 1.168 15 V CA 1.889 64.259 62.300 0.117 0.000 1.305 15 V CB -0.535 31.349 31.823 0.102 0.000 0.858 15 V HN 1.431 nan 8.190 nan 0.000 0.502 16 G N 3.327 112.117 108.800 -0.016 0.000 2.217 16 G HA2 -0.205 3.755 3.960 -0.002 0.000 0.246 16 G HA3 -0.205 3.755 3.960 -0.002 0.000 0.246 16 G C -0.054 174.819 174.900 -0.045 0.000 0.990 16 G CA 0.153 45.232 45.100 -0.034 0.000 0.627 16 G HN 0.721 nan 8.290 nan 0.000 0.522 17 D N 0.010 120.389 120.400 -0.036 0.000 2.357 17 D HA 0.469 5.109 4.640 -0.002 0.000 0.242 17 D C 0.775 177.021 176.300 -0.090 0.000 1.153 17 D CA -0.080 53.895 54.000 -0.042 0.000 0.918 17 D CB 0.477 41.272 40.800 -0.009 0.000 1.181 17 D HN 0.280 nan 8.370 nan 0.000 0.435 18 R N 1.467 121.916 120.500 -0.086 0.000 2.239 18 R HA 0.359 4.698 4.340 -0.002 0.000 0.332 18 R C -1.167 175.063 176.300 -0.117 0.000 0.988 18 R CA -0.535 55.495 56.100 -0.116 0.000 0.859 18 R CB 0.275 30.517 30.300 -0.096 0.000 1.148 18 R HN 0.174 nan 8.270 nan 0.000 0.482 19 V N 2.619 122.435 119.914 -0.162 0.000 2.863 19 V HA 0.498 4.617 4.120 -0.002 0.000 0.307 19 V C 0.136 176.121 176.094 -0.182 0.000 1.061 19 V CA -0.458 61.746 62.300 -0.159 0.000 1.024 19 V CB 1.948 33.649 31.823 -0.202 0.000 1.049 19 V HN 0.753 nan 8.190 nan 0.000 0.471 20 T N 3.688 118.150 114.554 -0.153 0.000 3.578 20 T HA 0.483 4.832 4.350 -0.002 0.000 0.329 20 T C -0.656 173.972 174.700 -0.121 0.000 0.913 20 T CA -0.180 61.826 62.100 -0.156 0.000 1.029 20 T CB 0.526 69.329 68.868 -0.108 0.000 1.045 20 T HN 0.396 nan 8.240 nan 0.000 0.460 21 I N 3.205 123.671 120.570 -0.172 0.000 2.428 21 I HA 0.562 4.731 4.170 -0.002 0.000 0.296 21 I C 0.961 177.097 176.117 0.031 0.000 0.985 21 I CA -0.680 60.577 61.300 -0.071 0.000 1.260 21 I CB 1.749 39.686 38.000 -0.104 0.000 1.389 21 I HN 0.615 nan 8.210 nan 0.000 0.484 22 T N 1.890 116.545 114.554 0.168 0.000 2.932 22 T HA 0.573 4.922 4.350 -0.002 0.000 0.289 22 T C -0.836 174.097 174.700 0.389 0.000 1.039 22 T CA -0.753 61.506 62.100 0.266 0.000 1.024 22 T CB 1.792 70.756 68.868 0.160 0.000 1.090 22 T HN 0.723 nan 8.240 nan 0.000 0.496 23 c N 3.033 121.888 118.600 0.426 0.000 2.446 23 c HA 0.750 5.319 4.570 -0.002 0.000 0.329 23 c C -0.389 173.875 174.090 0.290 0.000 1.166 23 c CA -0.645 55.874 56.329 0.316 0.000 1.341 23 c CB 0.484 43.107 42.510 0.188 0.000 1.970 23 c HN 1.150 nan 8.230 nan 0.000 0.452 24 R N 4.125 124.741 120.500 0.193 0.000 2.514 24 R HA 0.763 5.102 4.340 -0.002 0.000 0.301 24 R C -0.516 175.871 176.300 0.145 0.000 0.962 24 R CA -0.167 56.034 56.100 0.168 0.000 0.882 24 R CB 1.713 32.078 30.300 0.108 0.000 1.143 24 R HN 0.906 nan 8.270 nan 0.000 0.452 25 A N 1.857 124.778 122.820 0.168 0.000 2.305 25 A HA 0.235 4.554 4.320 -0.002 0.000 0.322 25 A C 0.841 178.476 177.584 0.086 0.000 1.187 25 A CA -0.486 51.625 52.037 0.124 0.000 0.825 25 A CB 1.250 20.355 19.000 0.175 0.000 1.164 25 A HN 0.916 nan 8.150 nan 0.000 0.498 26 S N 1.202 116.938 115.700 0.059 0.000 2.547 26 S HA -0.006 4.463 4.470 -0.002 0.000 0.235 26 S C 0.529 175.153 174.600 0.041 0.000 0.980 26 S CA 1.102 59.329 58.200 0.045 0.000 0.941 26 S CB -0.264 62.957 63.200 0.035 0.000 0.763 26 S HN 0.883 nan 8.310 nan 0.000 0.532 27 Q N 0.030 119.860 119.800 0.049 0.000 2.435 27 Q HA 0.215 4.554 4.340 -0.002 0.000 0.282 27 Q C -2.024 174.014 176.000 0.062 0.000 1.020 27 Q CA -0.802 55.027 55.803 0.044 0.000 0.820 27 Q CB 1.352 30.108 28.738 0.030 0.000 1.436 27 Q HN 0.177 nan 8.270 nan 0.000 0.395 28 D N 1.798 122.231 120.400 0.054 0.000 2.472 28 D HA 0.050 4.689 4.640 -0.002 0.000 0.248 28 D C 0.410 176.761 176.300 0.085 0.000 1.174 28 D CA 0.499 54.541 54.000 0.070 0.000 0.883 28 D CB 1.056 41.885 40.800 0.048 0.000 1.149 28 D HN 0.422 nan 8.370 nan 0.000 0.488 29 V N 1.310 121.310 119.914 0.143 0.000 3.159 29 V HA 0.217 4.336 4.120 -0.002 0.000 0.333 29 V C 1.080 177.274 176.094 0.168 0.000 1.424 29 V CA 0.362 62.736 62.300 0.124 0.000 1.125 29 V CB -0.386 31.485 31.823 0.082 0.000 1.075 29 V HN 0.696 nan 8.190 nan 0.000 0.482 30 S N 2.417 118.224 115.700 0.178 0.000 4.139 30 S HA -0.336 4.133 4.470 -0.002 0.000 0.603 30 S C 1.173 175.961 174.600 0.314 0.000 1.897 30 S CA 3.362 61.667 58.200 0.175 0.000 4.241 30 S CB -1.624 61.644 63.200 0.113 0.000 0.221 30 S HN 2.072 nan 8.310 nan 0.000 0.488 31 T N -0.955 113.747 114.554 0.247 0.000 3.393 31 T HA 0.738 5.087 4.350 -0.002 0.000 0.298 31 T C -0.194 174.571 174.700 0.108 0.000 1.004 31 T CA 0.633 62.915 62.100 0.303 0.000 0.956 31 T CB 0.678 69.701 68.868 0.258 0.000 1.182 31 T HN 1.352 nan 8.240 nan 0.000 0.497 32 A N 1.482 124.309 122.820 0.011 0.000 3.078 32 A HA 0.674 4.993 4.320 -0.002 0.000 0.279 32 A C -0.100 177.346 177.584 -0.231 0.000 1.594 32 A CA -0.393 51.605 52.037 -0.066 0.000 1.301 32 A CB -0.461 18.513 19.000 -0.044 0.000 1.162 32 A HN 0.458 nan 8.150 nan 0.000 0.585 33 V N 0.538 120.261 119.914 -0.319 0.000 2.789 33 V HA 0.792 4.911 4.120 -0.002 0.000 0.311 33 V C 0.164 176.065 176.094 -0.322 0.000 1.073 33 V CA -0.281 61.710 62.300 -0.515 0.000 0.921 33 V CB 1.810 32.988 31.823 -1.075 0.000 1.009 33 V HN 0.868 nan 8.190 nan 0.000 0.426 34 A N 3.194 125.798 122.820 -0.360 0.000 2.413 34 A HA 0.918 5.237 4.320 -0.002 0.000 0.307 34 A C -1.875 175.470 177.584 -0.398 0.000 1.087 34 A CA -0.561 51.315 52.037 -0.269 0.000 0.750 34 A CB 1.253 20.092 19.000 -0.268 0.000 1.296 34 A HN 0.778 nan 8.150 nan 0.000 0.423 35 W N 0.065 121.240 121.300 -0.208 0.000 2.606 35 W HA 0.688 5.347 4.660 -0.001 0.000 0.332 35 W C -1.072 175.335 176.519 -0.187 0.000 1.052 35 W CA 0.164 57.484 57.345 -0.043 0.000 1.223 35 W CB 1.504 30.990 29.460 0.045 0.000 1.383 35 W HN 0.618 nan 8.180 nan 0.000 0.524 36 Y N 0.716 121.276 120.300 0.433 0.000 2.570 36 Y HA 0.428 4.978 4.550 -0.000 0.000 0.345 36 Y C -0.224 175.826 175.900 0.250 0.000 1.014 36 Y CA -1.455 56.824 58.100 0.298 0.000 1.063 36 Y CB 2.115 40.746 38.460 0.286 0.000 1.272 36 Y HN 0.280 nan 8.280 nan 0.000 0.477 37 Q N 2.133 122.070 119.800 0.228 0.000 2.340 37 Q HA 0.441 4.780 4.340 -0.002 0.000 0.268 37 Q C -1.676 174.309 176.000 -0.025 0.000 1.031 37 Q CA -0.852 54.872 55.803 -0.132 0.000 0.804 37 Q CB 2.216 30.809 28.738 -0.241 0.000 1.286 37 Q HN 0.813 nan 8.270 nan 0.000 0.448 38 Q N 3.190 122.945 119.800 -0.076 0.000 2.305 38 Q HA 0.431 4.770 4.340 -0.002 0.000 0.271 38 Q C -1.694 174.299 176.000 -0.011 0.000 1.046 38 Q CA -0.607 55.213 55.803 0.027 0.000 0.798 38 Q CB 1.813 30.656 28.738 0.175 0.000 1.286 38 Q HN 0.482 nan 8.270 nan 0.000 0.435 39 K N 3.813 124.219 120.400 0.010 0.000 2.203 39 K HA 0.488 4.807 4.320 -0.002 0.000 0.251 39 K C -2.459 174.163 176.600 0.036 0.000 0.944 39 K CA -2.130 54.171 56.287 0.023 0.000 0.829 39 K CB 1.579 34.096 32.500 0.028 0.000 1.125 39 K HN 0.512 nan 8.250 nan 0.000 0.430 40 P HA -0.173 nan 4.420 nan 0.000 0.257 40 P C 0.481 177.799 177.300 0.031 0.000 1.153 40 P CA 1.177 64.302 63.100 0.043 0.000 0.762 40 P CB 0.115 31.845 31.700 0.050 0.000 0.743 41 G N 1.762 110.576 108.800 0.023 0.000 2.148 41 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.254 41 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.254 41 G C 0.066 174.971 174.900 0.009 0.000 0.981 41 G CA 0.088 45.196 45.100 0.013 0.000 0.670 41 G HN 0.597 nan 8.290 nan 0.000 0.528 42 K N -0.352 120.055 120.400 0.011 0.000 2.400 42 K HA 0.836 5.155 4.320 -0.002 0.000 0.246 42 K C 0.268 176.869 176.600 0.001 0.000 0.995 42 K CA -0.119 56.173 56.287 0.009 0.000 0.840 42 K CB 1.832 34.343 32.500 0.018 0.000 1.293 42 K HN 0.646 nan 8.250 nan 0.000 0.445 43 A N 1.932 124.751 122.820 -0.001 0.000 2.340 43 A HA 0.524 4.843 4.320 -0.002 0.000 0.268 43 A C -2.226 175.364 177.584 0.009 0.000 1.100 43 A CA -1.208 50.821 52.037 -0.013 0.000 0.803 43 A CB -0.374 18.620 19.000 -0.011 0.000 1.043 43 A HN 0.316 nan 8.150 nan 0.000 0.488 44 P HA 0.183 nan 4.420 nan 0.000 0.266 44 P C -0.713 176.665 177.300 0.130 0.000 1.195 44 P CA 0.279 63.417 63.100 0.065 0.000 0.768 44 P CB 0.410 32.101 31.700 -0.016 0.000 0.838 45 K N 1.950 122.449 120.400 0.164 0.000 2.221 45 K HA 0.404 4.723 4.320 -0.002 0.000 0.258 45 K C -0.692 176.021 176.600 0.188 0.000 0.944 45 K CA -1.096 55.282 56.287 0.153 0.000 0.823 45 K CB 1.353 33.908 32.500 0.092 0.000 1.113 45 K HN 0.265 nan 8.250 nan 0.000 0.431 46 L N 4.746 126.043 121.223 0.123 0.000 2.361 46 L HA 0.119 4.458 4.340 -0.002 0.000 0.278 46 L C 0.113 176.995 176.870 0.020 0.000 1.113 46 L CA 0.570 55.357 54.840 -0.089 0.000 0.849 46 L CB 0.058 41.889 42.059 -0.379 0.000 1.155 46 L HN 0.759 nan 8.230 nan 0.000 0.452 47 L N 5.048 126.246 121.223 -0.042 0.000 2.379 47 L HA 0.286 4.625 4.340 -0.002 0.000 0.190 47 L C 0.087 177.007 176.870 0.083 0.000 1.111 47 L CA 0.104 54.935 54.840 -0.015 0.000 0.820 47 L CB 0.022 42.007 42.059 -0.123 0.000 1.046 47 L HN 0.435 nan 8.230 nan 0.000 0.485 48 I N -0.805 119.820 120.570 0.091 0.000 2.689 48 I HA 0.322 4.491 4.170 -0.002 0.000 0.299 48 I C -0.958 175.240 176.117 0.134 0.000 1.059 48 I CA -0.724 60.658 61.300 0.137 0.000 1.055 48 I CB 1.719 39.835 38.000 0.193 0.000 1.243 48 I HN 0.066 nan 8.210 nan 0.000 0.425 49 Y N 0.312 120.676 120.300 0.107 0.000 2.581 49 Y HA 0.593 5.142 4.550 -0.001 0.000 0.345 49 Y C 0.388 176.385 175.900 0.162 0.000 1.036 49 Y CA -1.596 56.525 58.100 0.035 0.000 1.042 49 Y CB 1.358 39.794 38.460 -0.040 0.000 1.289 49 Y HN 0.564 nan 8.280 nan 0.000 0.471 50 S N 0.851 116.672 115.700 0.202 0.000 3.631 50 S HA -0.051 4.418 4.470 -0.002 0.000 0.366 50 S C 0.983 175.725 174.600 0.236 0.000 0.993 50 S CA 1.465 59.781 58.200 0.193 0.000 1.167 50 S CB -1.836 61.474 63.200 0.182 0.000 0.909 50 S HN 2.281 nan 8.310 nan 0.000 0.478 51 A N -0.780 122.121 122.820 0.135 0.000 2.070 51 A HA -0.332 3.987 4.320 -0.002 0.000 0.231 51 A C 1.428 179.126 177.584 0.190 0.000 0.501 51 A CA 2.321 54.475 52.037 0.194 0.000 1.119 51 A CB -2.136 17.036 19.000 0.287 0.000 1.430 51 A HN 2.155 nan 8.150 nan 0.000 0.706 52 S N -2.167 113.577 115.700 0.073 0.000 3.073 52 S HA 0.652 5.121 4.470 -0.002 0.000 0.252 52 S C -0.355 174.034 174.600 -0.352 0.000 0.953 52 S CA -0.017 58.103 58.200 -0.134 0.000 1.105 52 S CB -0.368 62.690 63.200 -0.237 0.000 1.070 52 S HN 0.776 nan 8.310 nan 0.000 0.574 53 F N 1.879 121.635 119.950 -0.323 0.000 2.402 53 F HA 0.590 5.116 4.527 -0.001 0.000 0.355 53 F C -0.095 175.473 175.800 -0.385 0.000 1.123 53 F CA -1.111 56.604 58.000 -0.475 0.000 1.021 53 F CB 1.080 39.511 39.000 -0.948 0.000 1.160 53 F HN 0.029 nan 8.300 nan 0.000 0.451 54 L N 4.210 125.454 121.223 0.035 0.000 2.456 54 L HA 0.024 4.363 4.340 -0.002 0.000 0.272 54 L C -0.100 176.941 176.870 0.286 0.000 1.189 54 L CA 0.168 55.084 54.840 0.127 0.000 0.846 54 L CB -0.286 41.833 42.059 0.100 0.000 1.111 54 L HN 0.468 nan 8.230 nan 0.000 0.475 55 Y N 1.768 122.181 120.300 0.188 0.000 2.326 55 Y HA 0.250 4.799 4.550 -0.002 0.000 0.324 55 Y C 0.801 176.776 175.900 0.126 0.000 1.291 55 Y CA -0.967 57.271 58.100 0.229 0.000 1.348 55 Y CB 1.128 39.687 38.460 0.165 0.000 1.294 55 Y HN 0.660 nan 8.280 nan 0.000 0.525 56 S N 2.501 117.736 115.700 -0.775 0.000 2.737 56 S HA 0.254 4.723 4.470 -0.002 0.000 0.315 56 S C 1.043 175.432 174.600 -0.352 0.000 1.236 56 S CA 1.158 59.023 58.200 -0.559 0.000 1.093 56 S CB -1.213 61.571 63.200 -0.693 0.000 0.832 56 S HN 1.728 nan 8.310 nan 0.000 0.507 57 G N 2.865 111.580 108.800 -0.143 0.000 2.195 57 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.246 57 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.246 57 G C 0.123 175.025 174.900 0.004 0.000 0.984 57 G CA -0.059 45.007 45.100 -0.058 0.000 0.633 57 G HN 1.211 nan 8.290 nan 0.000 0.525 58 V N 3.869 123.795 119.914 0.020 0.000 2.508 58 V HA 0.396 4.515 4.120 -0.002 0.000 0.281 58 V C -0.849 175.319 176.094 0.123 0.000 1.041 58 V CA -0.891 61.445 62.300 0.061 0.000 1.016 58 V CB 1.012 32.858 31.823 0.038 0.000 0.984 58 V HN 0.336 nan 8.190 nan 0.000 0.478 59 P HA 0.083 nan 4.420 nan 0.000 0.271 59 P C 0.932 178.345 177.300 0.188 0.000 1.216 59 P CA -0.037 63.171 63.100 0.180 0.000 0.771 59 P CB 1.007 32.819 31.700 0.187 0.000 0.864 60 S N 3.904 119.657 115.700 0.089 0.000 2.440 60 S HA -0.255 4.214 4.470 -0.002 0.000 0.240 60 S C 1.655 176.262 174.600 0.011 0.000 1.014 60 S CA 1.072 59.302 58.200 0.050 0.000 0.980 60 S CB -0.889 62.319 63.200 0.014 0.000 0.775 60 S HN 0.654 nan 8.310 nan 0.000 0.499 61 R N -0.234 120.245 120.500 -0.035 0.000 2.249 61 R HA 0.057 4.396 4.340 -0.002 0.000 0.230 61 R C -0.359 175.768 176.300 -0.287 0.000 1.121 61 R CA 0.637 56.627 56.100 -0.183 0.000 0.997 61 R CB -0.654 29.483 30.300 -0.271 0.000 0.867 61 R HN 0.427 nan 8.270 nan 0.000 0.465 62 F N 1.788 121.696 119.950 -0.070 0.000 2.410 62 F HA 0.319 4.845 4.527 -0.002 0.000 0.349 62 F C 0.263 176.002 175.800 -0.102 0.000 1.117 62 F CA -0.303 57.642 58.000 -0.093 0.000 1.104 62 F CB 1.749 40.722 39.000 -0.045 0.000 1.122 62 F HN 0.097 nan 8.300 nan 0.000 0.483 63 S N 2.191 117.909 115.700 0.029 0.000 2.536 63 S HA 0.908 5.377 4.470 -0.002 0.000 0.271 63 S C -0.726 173.818 174.600 -0.094 0.000 1.134 63 S CA -0.606 57.572 58.200 -0.037 0.000 0.897 63 S CB 1.680 64.838 63.200 -0.069 0.000 1.094 63 S HN 0.899 nan 8.310 nan 0.000 0.473 64 G N 0.680 109.434 108.800 -0.077 0.000 2.685 64 G HA2 0.860 4.819 3.960 -0.002 0.000 0.298 64 G HA3 0.860 4.819 3.960 -0.002 0.000 0.298 64 G C -0.584 174.323 174.900 0.011 0.000 1.277 64 G CA -0.378 44.685 45.100 -0.062 0.000 0.986 64 G HN 1.893 nan 8.290 nan 0.000 0.487 65 S N -2.072 113.698 115.700 0.117 0.000 2.683 65 S HA 0.901 5.370 4.470 -0.002 0.000 0.269 65 S C -0.145 174.603 174.600 0.247 0.000 1.165 65 S CA 0.362 58.635 58.200 0.122 0.000 0.840 65 S CB 1.254 64.468 63.200 0.024 0.000 1.169 65 S HN 2.740 nan 8.310 nan 0.000 0.490 66 G N -0.415 108.452 108.800 0.111 0.000 2.423 66 G HA2 0.461 4.420 3.960 -0.002 0.000 0.684 66 G HA3 0.461 4.420 3.960 -0.002 0.000 0.684 66 G C -0.572 174.231 174.900 -0.161 0.000 1.309 66 G CA 0.134 45.177 45.100 -0.095 0.000 0.950 66 G HN 2.132 nan 8.290 nan 0.000 0.587 67 S N -0.573 114.779 115.700 -0.580 0.000 2.602 67 S HA 0.722 5.191 4.470 -0.002 0.000 0.301 67 S C 0.711 175.098 174.600 -0.356 0.000 1.091 67 S CA 1.370 59.409 58.200 -0.268 0.000 0.895 67 S CB 0.656 63.825 63.200 -0.052 0.000 1.090 67 S HN 3.081 nan 8.310 nan 0.000 0.449 68 G N 3.199 111.909 108.800 -0.150 0.000 3.355 68 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.247 68 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.247 68 G C 0.636 175.521 174.900 -0.026 0.000 1.818 68 G CA 0.875 45.931 45.100 -0.073 0.000 1.309 68 G HN 2.027 nan 8.290 nan 0.000 0.546 69 T N -1.906 112.564 114.554 -0.140 0.000 3.144 69 T HA 0.464 4.813 4.350 -0.002 0.000 0.290 69 T C -0.378 174.298 174.700 -0.040 0.000 0.966 69 T CA 0.879 62.989 62.100 0.016 0.000 0.907 69 T CB 0.745 69.633 68.868 0.032 0.000 1.152 69 T HN 0.527 nan 8.240 nan 0.000 0.532 70 D N 0.930 121.112 120.400 -0.363 0.000 2.696 70 D HA 0.512 5.151 4.640 -0.002 0.000 0.251 70 D C -1.444 174.562 176.300 -0.489 0.000 1.188 70 D CA -0.255 53.612 54.000 -0.222 0.000 0.876 70 D CB 1.835 42.558 40.800 -0.129 0.000 1.334 70 D HN 0.176 nan 8.370 nan 0.000 0.540 71 F N 0.387 120.425 119.950 0.146 0.000 2.603 71 F HA 0.548 5.073 4.527 -0.002 0.000 0.317 71 F C 0.607 176.594 175.800 0.311 0.000 1.066 71 F CA -0.699 57.438 58.000 0.228 0.000 0.941 71 F CB 2.314 41.486 39.000 0.287 0.000 1.291 71 F HN 0.081 nan 8.300 nan 0.000 0.472 72 T N -0.023 114.790 114.554 0.433 0.000 2.923 72 T HA 0.681 5.030 4.350 -0.002 0.000 0.311 72 T C -1.967 172.661 174.700 -0.119 0.000 1.183 72 T CA -0.727 61.482 62.100 0.181 0.000 1.020 72 T CB 1.706 70.602 68.868 0.047 0.000 1.165 72 T HN 0.655 nan 8.240 nan 0.000 0.482 73 L N 2.199 123.068 121.223 -0.591 0.000 2.313 73 L HA 0.800 5.139 4.340 -0.002 0.000 0.283 73 L C -0.485 176.101 176.870 -0.473 0.000 1.013 73 L CA 0.151 54.476 54.840 -0.859 0.000 0.816 73 L CB 1.827 42.874 42.059 -1.687 0.000 1.236 73 L HN 0.988 nan 8.230 nan 0.000 0.419 74 T N 6.100 120.462 114.554 -0.319 0.000 2.885 74 T HA 0.647 4.996 4.350 -0.002 0.000 0.285 74 T C -0.338 174.192 174.700 -0.284 0.000 1.019 74 T CA -0.208 61.738 62.100 -0.257 0.000 1.010 74 T CB 1.293 70.052 68.868 -0.182 0.000 1.022 74 T HN 0.457 nan 8.240 nan 0.000 0.466 75 I N 2.692 123.064 120.570 -0.330 0.000 2.466 75 I HA 0.178 4.347 4.170 -0.002 0.000 0.279 75 I C 1.553 177.479 176.117 -0.319 0.000 1.033 75 I CA -0.646 60.384 61.300 -0.449 0.000 1.123 75 I CB 1.659 39.306 38.000 -0.589 0.000 1.237 75 I HN 0.796 nan 8.210 nan 0.000 0.460 76 S N 3.521 119.061 115.700 -0.268 0.000 2.392 76 S HA -0.175 4.294 4.470 -0.002 0.000 0.225 76 S C 1.102 175.595 174.600 -0.178 0.000 1.041 76 S CA 1.090 59.178 58.200 -0.187 0.000 1.100 76 S CB -0.180 62.929 63.200 -0.151 0.000 1.029 76 S HN 0.571 nan 8.310 nan 0.000 0.424 77 S N 1.205 116.789 115.700 -0.193 0.000 2.520 77 S HA 0.533 5.002 4.470 -0.002 0.000 0.324 77 S C -0.679 173.796 174.600 -0.207 0.000 1.069 77 S CA -0.894 57.210 58.200 -0.159 0.000 1.121 77 S CB 0.322 63.453 63.200 -0.114 0.000 0.971 77 S HN 0.484 nan 8.310 nan 0.000 0.463 78 L N 5.552 126.652 121.223 -0.205 0.000 2.513 78 L HA 0.309 4.649 4.340 -0.002 0.000 0.272 78 L C 0.091 176.847 176.870 -0.189 0.000 1.187 78 L CA 1.054 55.738 54.840 -0.261 0.000 0.895 78 L CB 0.471 42.381 42.059 -0.248 0.000 1.147 78 L HN 0.630 nan 8.230 nan 0.000 0.483 79 Q N 6.796 126.469 119.800 -0.212 0.000 2.241 79 Q HA 0.417 4.756 4.340 -0.002 0.000 0.262 79 Q C -1.785 174.196 176.000 -0.033 0.000 1.014 79 Q CA -1.864 53.889 55.803 -0.084 0.000 0.885 79 Q CB 1.062 29.772 28.738 -0.047 0.000 1.311 79 Q HN 0.430 nan 8.270 nan 0.000 0.461 80 P HA -0.186 nan 4.420 nan 0.000 0.218 80 P C 0.710 178.174 177.300 0.274 0.000 1.149 80 P CA 1.468 64.737 63.100 0.282 0.000 0.817 80 P CB 0.333 32.136 31.700 0.171 0.000 0.785 81 E N -0.075 120.211 120.200 0.143 0.000 2.435 81 E HA -0.101 4.248 4.350 -0.002 0.000 0.195 81 E C 0.535 177.218 176.600 0.138 0.000 1.029 81 E CA 0.612 57.096 56.400 0.140 0.000 0.865 81 E CB -0.715 29.052 29.700 0.112 0.000 0.833 81 E HN 0.207 nan 8.360 nan 0.000 0.510 82 D N 0.629 121.060 120.400 0.052 0.000 2.349 82 D HA 0.023 4.662 4.640 -0.002 0.000 0.224 82 D C -0.374 175.938 176.300 0.019 0.000 1.029 82 D CA 0.210 54.256 54.000 0.077 0.000 0.879 82 D CB -0.327 40.436 40.800 -0.062 0.000 0.906 82 D HN 0.123 nan 8.370 nan 0.000 0.528 83 F N 1.217 121.275 119.950 0.179 0.000 2.466 83 F HA 0.440 4.966 4.527 -0.001 0.000 0.363 83 F C 0.937 176.816 175.800 0.131 0.000 1.109 83 F CA -0.290 57.807 58.000 0.162 0.000 1.161 83 F CB 0.510 39.566 39.000 0.093 0.000 1.117 83 F HN -0.130 nan 8.300 nan 0.000 0.539 84 A N 1.794 124.780 122.820 0.277 0.000 2.799 84 A HA 0.705 5.024 4.320 -0.002 0.000 0.308 84 A C -0.929 176.675 177.584 0.033 0.000 1.108 84 A CA -0.838 51.248 52.037 0.081 0.000 0.600 84 A CB 0.469 19.412 19.000 -0.094 0.000 1.452 84 A HN 0.298 nan 8.150 nan 0.000 0.617 85 T N 0.658 115.124 114.554 -0.146 0.000 2.859 85 T HA 0.659 5.008 4.350 -0.002 0.000 0.281 85 T C -1.592 172.878 174.700 -0.383 0.000 1.005 85 T CA 0.269 62.278 62.100 -0.150 0.000 1.025 85 T CB 0.532 69.307 68.868 -0.156 0.000 0.977 85 T HN 0.359 nan 8.240 nan 0.000 0.458 86 Y N 1.403 121.628 120.300 -0.124 0.000 2.350 86 Y HA 0.538 5.087 4.550 -0.001 0.000 0.338 86 Y C -0.652 175.227 175.900 -0.034 0.000 0.961 86 Y CA -1.097 57.028 58.100 0.041 0.000 1.100 86 Y CB 1.109 39.687 38.460 0.195 0.000 1.179 86 Y HN 0.572 nan 8.280 nan 0.000 0.454 87 Y N 1.796 122.374 120.300 0.463 0.000 2.446 87 Y HA 0.609 5.158 4.550 -0.002 0.000 0.338 87 Y C 0.183 176.261 175.900 0.297 0.000 1.055 87 Y CA -1.357 56.952 58.100 0.349 0.000 1.101 87 Y CB 1.473 40.084 38.460 0.252 0.000 1.221 87 Y HN 0.730 nan 8.280 nan 0.000 0.460 88 c N 1.981 120.640 118.600 0.099 0.000 2.529 88 c HA 0.850 5.419 4.570 -0.002 0.000 0.329 88 c C -0.852 173.117 174.090 -0.202 0.000 1.194 88 c CA -0.655 55.371 56.329 -0.504 0.000 1.779 88 c CB 1.504 43.252 42.510 -1.270 0.000 2.322 88 c HN 0.859 nan 8.230 nan 0.000 0.500 89 Q N 1.726 121.328 119.800 -0.329 0.000 2.377 89 Q HA 0.492 4.831 4.340 -0.002 0.000 0.279 89 Q C -1.656 174.103 176.000 -0.403 0.000 1.049 89 Q CA -0.024 55.535 55.803 -0.407 0.000 0.825 89 Q CB 2.480 30.795 28.738 -0.705 0.000 1.401 89 Q HN 1.007 nan 8.270 nan 0.000 0.404 90 Q N 0.534 120.118 119.800 -0.360 0.000 2.245 90 Q HA 0.621 4.960 4.340 -0.002 0.000 0.256 90 Q C -0.944 174.915 176.000 -0.235 0.000 0.942 90 Q CA -0.410 55.222 55.803 -0.284 0.000 0.896 90 Q CB 1.829 30.444 28.738 -0.205 0.000 1.272 90 Q HN 0.466 nan 8.270 nan 0.000 0.442 91 S N 1.670 117.262 115.700 -0.179 0.000 2.668 91 S HA 0.206 4.675 4.470 -0.002 0.000 0.244 91 S C -0.039 174.512 174.600 -0.081 0.000 1.140 91 S CA -0.437 57.687 58.200 -0.127 0.000 1.134 91 S CB -0.329 62.806 63.200 -0.108 0.000 0.954 91 S HN 0.783 nan 8.310 nan 0.000 0.490 92 N N 1.934 120.591 118.700 -0.072 0.000 2.348 92 N HA 0.159 4.898 4.740 -0.002 0.000 0.183 92 N C 0.297 175.790 175.510 -0.029 0.000 1.094 92 N CA 0.111 53.139 53.050 -0.036 0.000 0.885 92 N CB 0.475 38.953 38.487 -0.015 0.000 1.065 92 N HN 0.323 nan 8.380 nan 0.000 0.472 93 R N 0.441 120.918 120.500 -0.039 0.000 2.518 93 R HA 0.476 4.815 4.340 -0.002 0.000 0.287 93 R C -1.527 174.751 176.300 -0.037 0.000 1.135 93 R CA -0.621 55.462 56.100 -0.029 0.000 0.967 93 R CB 1.132 31.422 30.300 -0.017 0.000 1.212 93 R HN 0.096 nan 8.270 nan 0.000 0.422 94 A N 5.693 128.494 122.820 -0.033 0.000 2.511 94 A HA 0.308 4.628 4.320 -0.002 0.000 0.242 94 A C -1.810 175.759 177.584 -0.025 0.000 1.069 94 A CA -0.737 51.281 52.037 -0.032 0.000 0.763 94 A CB -0.165 18.819 19.000 -0.026 0.000 1.001 94 A HN 0.588 nan 8.150 nan 0.000 0.498 95 P HA 0.443 nan 4.420 nan 0.000 0.276 95 P C -0.358 176.910 177.300 -0.053 0.000 1.244 95 P CA -0.214 62.868 63.100 -0.030 0.000 0.801 95 P CB 1.074 32.764 31.700 -0.016 0.000 1.006 96 A N 1.743 124.519 122.820 -0.073 0.000 2.388 96 A HA 0.557 4.876 4.320 -0.002 0.000 0.257 96 A C 0.520 178.017 177.584 -0.146 0.000 1.095 96 A CA 0.039 51.986 52.037 -0.149 0.000 0.791 96 A CB -0.402 18.479 19.000 -0.198 0.000 1.029 96 A HN 0.672 nan 8.150 nan 0.000 0.489 97 T N -0.696 113.729 114.554 -0.214 0.000 2.900 97 T HA 0.743 5.092 4.350 -0.002 0.000 0.295 97 T C -0.689 173.874 174.700 -0.230 0.000 1.044 97 T CA -0.496 61.538 62.100 -0.110 0.000 0.995 97 T CB 0.971 69.817 68.868 -0.035 0.000 1.072 97 T HN 0.287 nan 8.240 nan 0.000 0.473 98 F N 0.292 120.193 119.950 -0.082 0.000 2.523 98 F HA 0.732 5.258 4.527 -0.002 0.000 0.329 98 F C 1.153 176.947 175.800 -0.011 0.000 1.061 98 F CA -0.608 57.347 58.000 -0.074 0.000 0.967 98 F CB 1.664 40.570 39.000 -0.157 0.000 1.218 98 F HN 1.001 nan 8.300 nan 0.000 0.480 99 G N 0.117 109.060 108.800 0.239 0.000 2.528 99 G HA2 0.259 4.218 3.960 -0.002 0.000 0.289 99 G HA3 0.259 4.218 3.960 -0.002 0.000 0.289 99 G C 0.092 175.172 174.900 0.301 0.000 1.192 99 G CA -0.444 44.772 45.100 0.194 0.000 0.921 99 G HN 0.508 nan 8.290 nan 0.000 0.512 100 Q N -0.188 119.750 119.800 0.230 0.000 2.482 100 Q HA 0.182 4.521 4.340 -0.002 0.000 0.209 100 Q C 1.388 177.539 176.000 0.252 0.000 0.961 100 Q CA 0.696 56.649 55.803 0.250 0.000 0.945 100 Q CB -0.329 28.500 28.738 0.152 0.000 1.012 100 Q HN 1.155 nan 8.270 nan 0.000 0.515 101 G N 0.205 109.109 108.800 0.173 0.000 2.795 101 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.664 101 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.664 101 G C -0.670 174.219 174.900 -0.018 0.000 1.381 101 G CA -0.314 44.682 45.100 -0.175 0.000 0.853 101 G HN 0.142 nan 8.290 nan 0.000 0.545 102 T N 0.625 115.170 114.554 -0.014 0.000 2.991 102 T HA 0.512 4.861 4.350 -0.002 0.000 0.303 102 T C -0.232 174.540 174.700 0.119 0.000 1.015 102 T CA -0.620 61.534 62.100 0.090 0.000 1.007 102 T CB 1.751 70.708 68.868 0.148 0.000 1.034 102 T HN 0.709 nan 8.240 nan 0.000 0.446 103 K N 3.040 123.507 120.400 0.112 0.000 2.253 103 K HA 0.559 4.878 4.320 -0.002 0.000 0.277 103 K C -0.797 175.923 176.600 0.199 0.000 1.053 103 K CA -0.515 55.860 56.287 0.148 0.000 0.892 103 K CB 0.653 33.221 32.500 0.113 0.000 1.102 103 K HN 0.334 nan 8.250 nan 0.000 0.469 104 V N 5.308 125.389 119.914 0.279 0.000 2.334 104 V HA 0.170 4.289 4.120 -0.002 0.000 0.267 104 V C -0.216 176.159 176.094 0.470 0.000 1.040 104 V CA -0.439 62.046 62.300 0.308 0.000 0.866 104 V CB 0.807 32.781 31.823 0.251 0.000 1.019 104 V HN 0.819 nan 8.190 nan 0.000 0.468 105 E N 3.899 124.334 120.200 0.391 0.000 2.232 105 E HA 0.579 4.928 4.350 -0.002 0.000 0.265 105 E C -0.625 176.039 176.600 0.108 0.000 1.001 105 E CA -0.894 55.677 56.400 0.285 0.000 0.870 105 E CB 2.251 32.092 29.700 0.234 0.000 1.175 105 E HN 0.515 nan 8.360 nan 0.000 0.407 106 I N 1.625 121.942 120.570 -0.421 0.000 2.474 106 I HA 0.135 4.304 4.170 -0.002 0.000 0.287 106 I C 0.370 176.343 176.117 -0.241 0.000 1.048 106 I CA -0.074 60.812 61.300 -0.690 0.000 1.383 106 I CB 0.478 37.904 38.000 -0.956 0.000 1.412 106 I HN 0.225 nan 8.210 nan 0.000 0.531 107 K N 6.622 126.938 120.400 -0.140 0.000 2.138 107 K HA 0.670 4.989 4.320 -0.002 0.000 0.263 107 K C -0.733 175.701 176.600 -0.277 0.000 0.965 107 K CA -0.622 55.638 56.287 -0.044 0.000 0.868 107 K CB 1.361 33.922 32.500 0.100 0.000 1.083 107 K HN 0.758 nan 8.250 nan 0.000 0.443 108 R N -0.352 119.866 120.500 -0.469 0.000 2.762 108 R HA 0.269 4.608 4.340 -0.002 0.000 0.271 108 R C -1.011 175.189 176.300 -0.167 0.000 1.038 108 R CA -1.014 54.850 56.100 -0.392 0.000 0.906 108 R CB 0.070 30.039 30.300 -0.553 0.000 1.259 108 R HN 0.600 nan 8.270 nan 0.000 0.457 109 T N -0.790 113.715 114.554 -0.082 0.000 2.906 109 T HA 0.212 4.561 4.350 -0.002 0.000 0.320 109 T C 0.632 175.420 174.700 0.147 0.000 1.088 109 T CA -0.684 61.440 62.100 0.040 0.000 1.120 109 T CB 0.619 69.496 68.868 0.014 0.000 1.000 109 T HN 0.327 nan 8.240 nan 0.000 0.550 110 V N 2.053 122.084 119.914 0.194 0.000 2.637 110 V HA 0.506 4.625 4.120 -0.002 0.000 0.296 110 V C 0.750 176.976 176.094 0.221 0.000 1.046 110 V CA -0.090 62.368 62.300 0.264 0.000 1.066 110 V CB 0.222 32.159 31.823 0.190 0.000 0.968 110 V HN 1.269 nan 8.190 nan 0.000 0.483 111 A N 4.219 127.213 122.820 0.290 0.000 2.374 111 A HA 0.858 5.177 4.320 -0.002 0.000 0.305 111 A C -0.080 177.633 177.584 0.214 0.000 1.053 111 A CA -0.324 51.834 52.037 0.203 0.000 0.726 111 A CB 1.420 20.512 19.000 0.154 0.000 1.229 111 A HN 1.261 nan 8.150 nan 0.000 0.431 112 A N 3.840 126.737 122.820 0.128 0.000 2.354 112 A HA 0.725 5.044 4.320 -0.002 0.000 0.269 112 A C -2.292 175.263 177.584 -0.048 0.000 1.109 112 A CA -1.396 50.669 52.037 0.047 0.000 0.800 112 A CB -0.180 18.850 19.000 0.050 0.000 1.045 112 A HN 0.611 nan 8.150 nan 0.000 0.489 113 P HA 0.187 nan 4.420 nan 0.000 0.279 113 P C -0.570 176.617 177.300 -0.189 0.000 1.239 113 P CA -0.206 62.751 63.100 -0.239 0.000 0.789 113 P CB 1.139 32.466 31.700 -0.621 0.000 0.933 114 S N 1.601 117.218 115.700 -0.138 0.000 3.489 114 S HA 0.187 4.656 4.470 -0.002 0.000 0.227 114 S C 0.536 174.882 174.600 -0.422 0.000 1.360 114 S CA -0.649 57.408 58.200 -0.239 0.000 0.934 114 S CB -0.706 62.440 63.200 -0.089 0.000 1.410 114 S HN 0.228 nan 8.310 nan 0.000 0.483 115 V N 3.049 122.719 119.914 -0.406 0.000 2.814 115 V HA 0.082 4.201 4.120 -0.002 0.000 0.307 115 V C -0.138 175.599 176.094 -0.594 0.000 1.089 115 V CA 0.691 62.766 62.300 -0.375 0.000 1.212 115 V CB -0.521 31.124 31.823 -0.296 0.000 0.912 115 V HN 0.564 nan 8.190 nan 0.000 0.497 116 F N 3.524 123.375 119.950 -0.166 0.000 2.601 116 F HA 0.682 5.208 4.527 -0.002 0.000 0.309 116 F C -0.246 175.273 175.800 -0.470 0.000 1.089 116 F CA -0.713 57.104 58.000 -0.306 0.000 0.940 116 F CB 1.854 40.691 39.000 -0.273 0.000 1.273 116 F HN 0.333 nan 8.300 nan 0.000 0.450 117 I N 2.646 122.976 120.570 -0.400 0.000 2.582 117 I HA 0.606 4.775 4.170 -0.002 0.000 0.292 117 I C -1.851 173.890 176.117 -0.626 0.000 1.066 117 I CA -0.663 60.433 61.300 -0.340 0.000 1.053 117 I CB 1.466 39.488 38.000 0.036 0.000 1.241 117 I HN 0.422 nan 8.210 nan 0.000 0.421 118 F N 7.785 127.802 119.950 0.110 0.000 2.507 118 F HA 0.560 5.086 4.527 -0.002 0.000 0.328 118 F C -2.219 173.464 175.800 -0.195 0.000 1.136 118 F CA -2.174 55.797 58.000 -0.049 0.000 0.930 118 F CB 1.220 40.204 39.000 -0.026 0.000 1.166 118 F HN 0.227 nan 8.300 nan 0.000 0.436 119 P HA 0.280 nan 4.420 nan 0.000 0.274 119 P C -2.663 174.466 177.300 -0.286 0.000 1.256 119 P CA -1.488 61.198 63.100 -0.690 0.000 0.795 119 P CB 0.316 31.350 31.700 -1.110 0.000 1.038 120 P HA 0.055 nan 4.420 nan 0.000 0.269 120 P C 0.093 177.291 177.300 -0.170 0.000 1.215 120 P CA 0.199 63.142 63.100 -0.262 0.000 0.780 120 P CB 0.154 31.569 31.700 -0.475 0.000 0.898 121 S N 0.308 115.929 115.700 -0.132 0.000 2.632 121 S HA 0.213 4.682 4.470 -0.002 0.000 0.271 121 S C 0.707 175.264 174.600 -0.072 0.000 1.260 121 S CA -0.544 57.603 58.200 -0.089 0.000 1.010 121 S CB 0.862 64.014 63.200 -0.081 0.000 0.965 121 S HN 0.363 nan 8.310 nan 0.000 0.534 122 D N 1.052 121.425 120.400 -0.045 0.000 2.144 122 D HA -0.105 4.534 4.640 -0.002 0.000 0.200 122 D C 1.899 178.181 176.300 -0.030 0.000 0.978 122 D CA 1.182 55.166 54.000 -0.027 0.000 0.833 122 D CB -0.053 40.739 40.800 -0.013 0.000 0.961 122 D HN 0.811 nan 8.370 nan 0.000 0.470 123 E N 0.983 121.162 120.200 -0.035 0.000 2.268 123 E HA -0.210 4.139 4.350 -0.002 0.000 0.195 123 E C 1.913 178.489 176.600 -0.040 0.000 0.995 123 E CA 0.626 57.006 56.400 -0.033 0.000 0.836 123 E CB -0.443 29.237 29.700 -0.034 0.000 0.763 123 E HN 0.440 nan 8.360 nan 0.000 0.491 124 Q N 0.230 119.997 119.800 -0.055 0.000 2.163 124 Q HA -0.021 4.318 4.340 -0.002 0.000 0.198 124 Q C 2.128 178.089 176.000 -0.065 0.000 0.954 124 Q CA 0.126 55.889 55.803 -0.065 0.000 0.851 124 Q CB 0.165 28.849 28.738 -0.090 0.000 0.928 124 Q HN 0.160 nan 8.270 nan 0.000 0.459 125 L N 1.159 122.343 121.223 -0.064 0.000 2.201 125 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 125 L C 1.992 178.852 176.870 -0.016 0.000 1.105 125 L CA 1.519 56.333 54.840 -0.044 0.000 0.775 125 L CB -0.590 41.458 42.059 -0.019 0.000 0.913 125 L HN 0.219 nan 8.230 nan 0.000 0.440 126 K N -0.642 119.748 120.400 -0.017 0.000 2.148 126 K HA -0.030 4.290 4.320 -0.002 0.000 0.204 126 K C 2.051 178.645 176.600 -0.011 0.000 1.050 126 K CA 0.969 57.251 56.287 -0.009 0.000 0.942 126 K CB -0.122 32.372 32.500 -0.011 0.000 0.724 126 K HN 0.265 nan 8.250 nan 0.000 0.446 127 S N -0.415 115.273 115.700 -0.020 0.000 2.423 127 S HA -0.004 4.465 4.470 -0.002 0.000 0.231 127 S C 1.201 175.791 174.600 -0.016 0.000 1.014 127 S CA 1.012 59.200 58.200 -0.020 0.000 0.965 127 S CB 0.069 63.252 63.200 -0.029 0.000 0.785 127 S HN 0.557 nan 8.310 nan 0.000 0.495 128 G N 1.612 110.402 108.800 -0.016 0.000 2.226 128 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.176 128 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.176 128 G C -0.042 174.847 174.900 -0.017 0.000 1.042 128 G CA -0.172 44.924 45.100 -0.007 0.000 0.732 128 G HN 0.719 nan 8.290 nan 0.000 0.494 129 T N -2.851 111.678 114.554 -0.041 0.000 2.821 129 T HA 0.918 5.267 4.350 -0.002 0.000 0.306 129 T C -0.547 174.072 174.700 -0.135 0.000 1.313 129 T CA -0.076 61.984 62.100 -0.067 0.000 1.012 129 T CB 2.195 71.025 68.868 -0.064 0.000 1.298 129 T HN 1.890 nan 8.240 nan 0.000 0.502 130 A N 1.076 123.786 122.820 -0.183 0.000 2.446 130 A HA 0.738 5.057 4.320 -0.002 0.000 0.282 130 A C -0.479 176.932 177.584 -0.288 0.000 1.102 130 A CA -0.723 51.104 52.037 -0.350 0.000 0.737 130 A CB 1.336 19.959 19.000 -0.629 0.000 1.212 130 A HN 0.714 nan 8.150 nan 0.000 0.434 131 S N 1.226 116.774 115.700 -0.253 0.000 2.456 131 S HA 0.523 4.992 4.470 -0.002 0.000 0.316 131 S C -0.265 174.238 174.600 -0.161 0.000 1.089 131 S CA -0.422 57.668 58.200 -0.183 0.000 1.101 131 S CB 1.258 64.388 63.200 -0.117 0.000 0.995 131 S HN 0.640 nan 8.310 nan 0.000 0.468 132 V N 4.709 124.523 119.914 -0.166 0.000 2.350 132 V HA 0.416 4.535 4.120 -0.002 0.000 0.276 132 V C 0.082 176.261 176.094 0.140 0.000 1.028 132 V CA -0.609 61.674 62.300 -0.027 0.000 0.860 132 V CB 1.074 32.848 31.823 -0.082 0.000 0.990 132 V HN 0.627 nan 8.190 nan 0.000 0.453 133 V N 3.613 123.729 119.914 0.337 0.000 2.713 133 V HA 0.519 4.638 4.120 -0.002 0.000 0.307 133 V C -0.069 176.396 176.094 0.619 0.000 1.052 133 V CA -0.505 62.079 62.300 0.473 0.000 0.967 133 V CB 1.908 33.961 31.823 0.384 0.000 1.019 133 V HN 0.985 nan 8.190 nan 0.000 0.459 134 c N 5.410 124.320 118.600 0.518 0.000 2.522 134 c HA 0.598 5.167 4.570 -0.002 0.000 0.344 134 c C -0.597 173.622 174.090 0.215 0.000 1.104 134 c CA -0.634 55.840 56.329 0.241 0.000 1.317 134 c CB 0.009 42.469 42.510 -0.083 0.000 1.896 134 c HN 0.972 nan 8.230 nan 0.000 0.443 135 L N 5.436 126.811 121.223 0.253 0.000 2.379 135 L HA 0.799 5.138 4.340 -0.002 0.000 0.269 135 L C -1.352 175.587 176.870 0.115 0.000 1.084 135 L CA -0.516 54.489 54.840 0.274 0.000 0.802 135 L CB 1.249 43.602 42.059 0.489 0.000 1.175 135 L HN 0.626 nan 8.230 nan 0.000 0.448 136 L N 5.155 126.418 121.223 0.066 0.000 2.454 136 L HA 0.419 4.758 4.340 -0.002 0.000 0.258 136 L C -0.118 176.783 176.870 0.051 0.000 1.025 136 L CA 0.068 54.834 54.840 -0.124 0.000 0.901 136 L CB 0.958 42.752 42.059 -0.441 0.000 1.210 136 L HN 0.604 nan 8.230 nan 0.000 0.457 137 N N 2.161 120.946 118.700 0.142 0.000 2.467 137 N HA 0.184 4.923 4.740 -0.002 0.000 0.262 137 N C -0.310 175.381 175.510 0.301 0.000 1.234 137 N CA -0.441 52.757 53.050 0.246 0.000 0.952 137 N CB 0.712 39.353 38.487 0.256 0.000 1.158 137 N HN 0.568 nan 8.380 nan 0.000 0.463 138 N N 1.462 120.333 118.700 0.286 0.000 2.882 138 N HA -0.237 4.502 4.740 -0.002 0.000 0.310 138 N C -1.187 174.500 175.510 0.293 0.000 1.127 138 N CA 1.004 54.185 53.050 0.219 0.000 0.773 138 N CB -1.038 37.518 38.487 0.116 0.000 1.007 138 N HN 0.333 nan 8.380 nan 0.000 0.594 139 F N 0.243 120.219 119.950 0.043 0.000 2.631 139 F HA 0.738 5.264 4.527 -0.001 0.000 0.308 139 F C -1.349 174.593 175.800 0.236 0.000 1.097 139 F CA -1.507 56.498 58.000 0.008 0.000 0.952 139 F CB 1.217 40.051 39.000 -0.278 0.000 1.307 139 F HN 0.165 nan 8.300 nan 0.000 0.450 140 Y N 3.072 123.474 120.300 0.171 0.000 2.513 140 Y HA 0.626 5.175 4.550 -0.002 0.000 0.340 140 Y C -2.856 173.276 175.900 0.387 0.000 1.055 140 Y CA -2.127 56.086 58.100 0.188 0.000 1.020 140 Y CB 2.753 41.229 38.460 0.026 0.000 1.301 140 Y HN 0.572 nan 8.280 nan 0.000 0.453 141 P HA 0.124 nan 4.420 nan 0.000 0.288 141 P C 0.158 177.378 177.300 -0.134 0.000 1.291 141 P CA 0.095 62.714 63.100 -0.803 0.000 0.766 141 P CB 1.119 32.439 31.700 -0.633 0.000 1.242 142 R N -0.577 119.775 120.500 -0.245 0.000 2.073 142 R HA -0.075 4.265 4.340 -0.002 0.000 0.229 142 R C 0.155 176.465 176.300 0.017 0.000 1.120 142 R CA 0.888 56.758 56.100 -0.384 0.000 0.967 142 R CB -0.512 29.331 30.300 -0.762 0.000 0.862 142 R HN 0.456 nan 8.270 nan 0.000 0.436 143 E N 0.532 120.720 120.200 -0.020 0.000 2.752 143 E HA 0.035 4.384 4.350 -0.002 0.000 0.241 143 E C -1.023 175.675 176.600 0.163 0.000 1.016 143 E CA 0.758 57.173 56.400 0.027 0.000 0.952 143 E CB 0.747 30.417 29.700 -0.050 0.000 0.921 143 E HN 0.355 nan 8.360 nan 0.000 0.515 144 A N 3.699 126.618 122.820 0.165 0.000 2.540 144 A HA 0.534 4.853 4.320 -0.002 0.000 0.297 144 A C -0.979 176.633 177.584 0.047 0.000 1.056 144 A CA -0.894 51.239 52.037 0.159 0.000 0.700 144 A CB 1.518 20.636 19.000 0.198 0.000 1.280 144 A HN 0.313 nan 8.150 nan 0.000 0.398 145 K N 1.880 122.282 120.400 0.002 0.000 2.270 145 K HA 0.697 5.016 4.320 -0.002 0.000 0.255 145 K C -1.672 174.888 176.600 -0.067 0.000 0.936 145 K CA -0.398 55.877 56.287 -0.021 0.000 0.809 145 K CB 1.866 34.355 32.500 -0.018 0.000 1.131 145 K HN 0.501 nan 8.250 nan 0.000 0.427 146 V N 4.066 123.936 119.914 -0.073 0.000 2.407 146 V HA 0.207 4.326 4.120 -0.002 0.000 0.291 146 V C -0.665 175.343 176.094 -0.144 0.000 1.018 146 V CA -0.796 61.408 62.300 -0.159 0.000 0.842 146 V CB 1.467 33.176 31.823 -0.190 0.000 0.996 146 V HN 0.750 nan 8.190 nan 0.000 0.426 147 Q N 3.770 123.463 119.800 -0.179 0.000 2.325 147 Q HA 0.430 4.769 4.340 -0.002 0.000 0.262 147 Q C -1.438 174.477 176.000 -0.142 0.000 0.968 147 Q CA -0.221 55.528 55.803 -0.090 0.000 0.877 147 Q CB 1.171 29.876 28.738 -0.054 0.000 1.253 147 Q HN 0.668 nan 8.270 nan 0.000 0.448 148 W N 3.681 124.983 121.300 0.003 0.000 2.365 148 W HA 0.447 5.106 4.660 -0.002 0.000 0.316 148 W C -0.139 176.365 176.519 -0.024 0.000 1.164 148 W CA -0.422 56.926 57.345 0.006 0.000 1.204 148 W CB 1.179 30.655 29.460 0.027 0.000 1.213 148 W HN 0.362 nan 8.180 nan 0.000 0.539 149 K N 2.386 122.926 120.400 0.234 0.000 2.471 149 K HA 0.534 4.853 4.320 -0.002 0.000 0.252 149 K C -1.433 175.160 176.600 -0.011 0.000 0.938 149 K CA -0.867 55.464 56.287 0.073 0.000 0.796 149 K CB 2.224 34.728 32.500 0.007 0.000 1.161 149 K HN 0.131 nan 8.250 nan 0.000 0.425 150 V N 3.693 123.527 119.914 -0.135 0.000 2.326 150 V HA 0.141 4.260 4.120 -0.002 0.000 0.281 150 V C -0.357 175.593 176.094 -0.240 0.000 1.015 150 V CA -0.623 61.435 62.300 -0.404 0.000 0.823 150 V CB 1.125 32.605 31.823 -0.570 0.000 1.009 150 V HN 0.904 nan 8.190 nan 0.000 0.436 151 D N 3.658 123.926 120.400 -0.221 0.000 2.800 151 D HA -0.237 4.402 4.640 -0.002 0.000 0.232 151 D C 0.753 177.014 176.300 -0.064 0.000 1.137 151 D CA 1.334 55.272 54.000 -0.103 0.000 0.718 151 D CB -1.069 39.710 40.800 -0.034 0.000 1.084 151 D HN 1.029 nan 8.370 nan 0.000 0.432 152 N N -1.915 116.744 118.700 -0.067 0.000 2.780 152 N HA -0.240 4.499 4.740 -0.002 0.000 0.248 152 N C -0.516 174.977 175.510 -0.029 0.000 1.102 152 N CA 0.622 53.647 53.050 -0.042 0.000 0.697 152 N CB -0.610 37.856 38.487 -0.035 0.000 1.028 152 N HN 0.445 nan 8.380 nan 0.000 0.554 153 A N 0.914 123.715 122.820 -0.032 0.000 2.330 153 A HA 0.574 4.893 4.320 -0.002 0.000 0.313 153 A C -0.062 177.519 177.584 -0.004 0.000 1.124 153 A CA -0.548 51.480 52.037 -0.016 0.000 0.774 153 A CB 0.864 19.856 19.000 -0.012 0.000 1.198 153 A HN 0.191 nan 8.150 nan 0.000 0.465 154 L N 3.410 124.638 121.223 0.009 0.000 2.500 154 L HA 0.148 4.487 4.340 -0.002 0.000 0.272 154 L C 0.156 177.048 176.870 0.036 0.000 1.149 154 L CA 0.663 55.520 54.840 0.027 0.000 0.897 154 L CB -0.393 41.679 42.059 0.021 0.000 1.178 154 L HN 0.653 nan 8.230 nan 0.000 0.473 155 Q N 2.861 122.703 119.800 0.070 0.000 2.230 155 Q HA 0.623 4.962 4.340 -0.002 0.000 0.253 155 Q C -0.025 176.024 176.000 0.082 0.000 0.919 155 Q CA -0.351 55.490 55.803 0.064 0.000 0.908 155 Q CB 2.361 31.148 28.738 0.082 0.000 1.245 155 Q HN 0.714 nan 8.270 nan 0.000 0.437 156 S N -1.847 113.882 115.700 0.049 0.000 2.547 156 S HA 0.639 5.108 4.470 -0.002 0.000 0.270 156 S C 0.158 174.775 174.600 0.029 0.000 1.150 156 S CA -0.287 57.944 58.200 0.051 0.000 0.850 156 S CB 1.562 64.789 63.200 0.044 0.000 1.118 156 S HN 1.013 nan 8.310 nan 0.000 0.461 157 G N 2.008 110.827 108.800 0.032 0.000 2.314 157 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.292 157 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.292 157 G C 0.228 175.130 174.900 0.003 0.000 1.059 157 G CA 0.565 45.676 45.100 0.019 0.000 0.982 157 G HN 1.808 nan 8.290 nan 0.000 0.505 158 N N -2.090 116.606 118.700 -0.007 0.000 1.872 158 N HA 0.090 4.829 4.740 -0.002 0.000 0.223 158 N C 0.201 175.664 175.510 -0.078 0.000 1.424 158 N CA 0.831 53.856 53.050 -0.042 0.000 0.710 158 N CB -0.222 38.231 38.487 -0.058 0.000 1.074 158 N HN 1.081 nan 8.380 nan 0.000 0.544 159 S N -0.233 115.445 115.700 -0.037 0.000 2.600 159 S HA 0.729 5.198 4.470 -0.002 0.000 0.300 159 S C -0.790 173.841 174.600 0.053 0.000 1.087 159 S CA -0.479 57.704 58.200 -0.029 0.000 0.965 159 S CB 2.614 65.833 63.200 0.031 0.000 1.089 159 S HN 0.169 nan 8.310 nan 0.000 0.496 160 Q N 0.415 120.260 119.800 0.076 0.000 2.397 160 Q HA 0.504 4.843 4.340 -0.002 0.000 0.275 160 Q C -1.161 174.913 176.000 0.124 0.000 1.090 160 Q CA -0.703 55.150 55.803 0.083 0.000 0.809 160 Q CB 2.622 31.390 28.738 0.050 0.000 1.362 160 Q HN 0.751 nan 8.270 nan 0.000 0.431 161 E N 0.467 120.732 120.200 0.109 0.000 2.249 161 E HA 0.624 4.973 4.350 -0.002 0.000 0.263 161 E C -1.152 175.505 176.600 0.095 0.000 0.950 161 E CA -0.660 55.810 56.400 0.118 0.000 0.827 161 E CB 2.235 32.000 29.700 0.108 0.000 1.220 161 E HN 0.328 nan 8.360 nan 0.000 0.411 162 S N 1.023 116.785 115.700 0.105 0.000 2.649 162 S HA 0.401 4.870 4.470 -0.002 0.000 0.274 162 S C -1.360 173.307 174.600 0.111 0.000 1.176 162 S CA -0.622 57.634 58.200 0.093 0.000 0.988 162 S CB 0.890 64.141 63.200 0.086 0.000 1.071 162 S HN 0.229 nan 8.310 nan 0.000 0.478 163 V N 3.854 123.826 119.914 0.097 0.000 2.815 163 V HA 0.713 4.832 4.120 -0.002 0.000 0.314 163 V C 0.890 177.055 176.094 0.118 0.000 1.064 163 V CA -0.584 61.786 62.300 0.117 0.000 0.952 163 V CB 1.978 33.834 31.823 0.055 0.000 1.020 163 V HN 0.999 nan 8.190 nan 0.000 0.439 164 T N -0.213 114.439 114.554 0.163 0.000 2.880 164 T HA 0.547 4.896 4.350 -0.002 0.000 0.279 164 T C -0.330 174.497 174.700 0.211 0.000 0.990 164 T CA -0.743 61.450 62.100 0.155 0.000 0.938 164 T CB 1.408 70.360 68.868 0.140 0.000 1.206 164 T HN 0.549 nan 8.240 nan 0.000 0.573 165 E N 0.523 120.817 120.200 0.156 0.000 2.248 165 E HA 0.220 4.569 4.350 -0.002 0.000 0.272 165 E C -0.244 176.392 176.600 0.060 0.000 1.008 165 E CA -0.583 55.912 56.400 0.158 0.000 0.856 165 E CB 1.144 30.902 29.700 0.097 0.000 1.120 165 E HN 0.668 nan 8.360 nan 0.000 0.397 166 Q N 1.502 121.283 119.800 -0.032 0.000 2.751 166 Q HA -0.160 4.179 4.340 -0.002 0.000 0.338 166 Q C -0.512 175.383 176.000 -0.175 0.000 1.085 166 Q CA 0.680 56.313 55.803 -0.284 0.000 1.123 166 Q CB 0.003 28.577 28.738 -0.274 0.000 0.975 166 Q HN 0.324 nan 8.270 nan 0.000 0.399 167 D N 0.760 121.046 120.400 -0.189 0.000 2.548 167 D HA -0.090 4.549 4.640 -0.002 0.000 0.231 167 D C 0.695 176.931 176.300 -0.106 0.000 1.142 167 D CA 0.800 54.735 54.000 -0.109 0.000 0.866 167 D CB 0.780 41.521 40.800 -0.098 0.000 1.190 167 D HN 0.560 nan 8.370 nan 0.000 0.469 168 S N 1.739 117.402 115.700 -0.062 0.000 2.507 168 S HA -0.104 4.365 4.470 -0.002 0.000 0.235 168 S C 1.204 175.769 174.600 -0.059 0.000 0.988 168 S CA 0.598 58.768 58.200 -0.051 0.000 0.944 168 S CB 0.161 63.347 63.200 -0.023 0.000 0.762 168 S HN 0.346 nan 8.310 nan 0.000 0.526 169 K N 1.877 122.237 120.400 -0.067 0.000 3.233 169 K HA 0.177 4.496 4.320 -0.002 0.000 0.241 169 K C 1.302 177.847 176.600 -0.091 0.000 1.172 169 K CA 0.865 57.114 56.287 -0.063 0.000 1.272 169 K CB -0.628 31.848 32.500 -0.041 0.000 1.914 169 K HN 0.282 nan 8.250 nan 0.000 0.454 170 D N 0.139 120.487 120.400 -0.088 0.000 2.354 170 D HA -0.057 4.582 4.640 -0.002 0.000 0.216 170 D C -0.258 175.930 176.300 -0.186 0.000 0.970 170 D CA 0.897 54.831 54.000 -0.110 0.000 0.905 170 D CB -0.162 40.593 40.800 -0.075 0.000 0.903 170 D HN 0.148 nan 8.370 nan 0.000 0.508 171 S N -1.490 114.080 115.700 -0.216 0.000 3.586 171 S HA -0.186 4.283 4.470 -0.002 0.000 0.309 171 S C 0.497 174.839 174.600 -0.431 0.000 1.195 171 S CA 0.958 58.964 58.200 -0.324 0.000 0.895 171 S CB -2.447 60.526 63.200 -0.378 0.000 0.983 171 S HN 0.917 nan 8.310 nan 0.000 0.563 172 T N -1.505 112.845 114.554 -0.341 0.000 2.923 172 T HA 0.783 5.132 4.350 -0.002 0.000 0.281 172 T C 0.149 174.552 174.700 -0.496 0.000 0.995 172 T CA -0.651 61.227 62.100 -0.371 0.000 0.985 172 T CB 0.987 69.775 68.868 -0.133 0.000 1.114 172 T HN 0.140 nan 8.240 nan 0.000 0.548 173 Y N -0.371 119.745 120.300 -0.307 0.000 2.645 173 Y HA 0.691 5.240 4.550 -0.002 0.000 0.341 173 Y C 0.670 176.507 175.900 -0.105 0.000 1.234 173 Y CA -1.147 56.752 58.100 -0.336 0.000 1.352 173 Y CB 1.132 39.204 38.460 -0.647 0.000 1.556 173 Y HN 0.740 nan 8.280 nan 0.000 0.607 174 S N 0.676 116.588 115.700 0.353 0.000 2.584 174 S HA 0.325 4.794 4.470 -0.002 0.000 0.282 174 S C -1.559 173.323 174.600 0.470 0.000 1.138 174 S CA -0.649 57.859 58.200 0.513 0.000 0.987 174 S CB 0.798 64.164 63.200 0.278 0.000 1.137 174 S HN 0.534 nan 8.310 nan 0.000 0.457 175 L N 2.468 123.990 121.223 0.497 0.000 2.352 175 L HA 0.895 5.234 4.340 -0.002 0.000 0.269 175 L C -0.236 176.743 176.870 0.182 0.000 1.034 175 L CA -0.070 54.938 54.840 0.281 0.000 0.806 175 L CB 1.737 43.921 42.059 0.208 0.000 1.244 175 L HN 0.635 nan 8.230 nan 0.000 0.447 176 S N 1.878 117.676 115.700 0.163 0.000 2.720 176 S HA 0.469 4.938 4.470 -0.002 0.000 0.278 176 S C -1.186 173.525 174.600 0.185 0.000 1.172 176 S CA -0.468 57.836 58.200 0.173 0.000 1.019 176 S CB 1.432 64.725 63.200 0.154 0.000 1.049 176 S HN 0.680 nan 8.310 nan 0.000 0.483 177 S N 2.802 118.650 115.700 0.246 0.000 2.537 177 S HA 0.830 5.299 4.470 -0.002 0.000 0.301 177 S C -0.954 173.907 174.600 0.434 0.000 1.092 177 S CA -0.243 58.169 58.200 0.353 0.000 1.048 177 S CB 1.395 64.847 63.200 0.420 0.000 1.053 177 S HN 0.757 nan 8.310 nan 0.000 0.501 178 T N 4.215 118.950 114.554 0.301 0.000 2.949 178 T HA 0.325 4.674 4.350 -0.002 0.000 0.300 178 T C -1.156 173.458 174.700 -0.144 0.000 0.988 178 T CA -0.393 61.769 62.100 0.103 0.000 0.993 178 T CB 0.992 69.894 68.868 0.056 0.000 0.984 178 T HN 0.484 nan 8.240 nan 0.000 0.442 179 L N 4.381 125.301 121.223 -0.505 0.000 2.268 179 L HA 0.431 4.770 4.340 -0.002 0.000 0.289 179 L C 0.113 176.775 176.870 -0.347 0.000 1.064 179 L CA 0.277 54.704 54.840 -0.689 0.000 0.824 179 L CB 0.298 41.580 42.059 -1.296 0.000 1.202 179 L HN 0.560 nan 8.230 nan 0.000 0.433 180 T N 6.831 121.256 114.554 -0.215 0.000 2.729 180 T HA 0.543 4.892 4.350 -0.002 0.000 0.296 180 T C -0.164 174.470 174.700 -0.110 0.000 0.928 180 T CA -0.068 61.949 62.100 -0.139 0.000 1.045 180 T CB 0.096 68.910 68.868 -0.089 0.000 0.902 180 T HN 0.404 nan 8.240 nan 0.000 0.500 181 L N 2.331 123.497 121.223 -0.095 0.000 2.393 181 L HA 0.559 4.898 4.340 -0.002 0.000 0.260 181 L C 0.635 177.491 176.870 -0.024 0.000 1.002 181 L CA -1.186 53.632 54.840 -0.037 0.000 0.818 181 L CB 2.310 44.383 42.059 0.022 0.000 1.369 181 L HN 0.641 nan 8.230 nan 0.000 0.412 182 S N -0.041 115.668 115.700 0.015 0.000 2.624 182 S HA 0.170 4.639 4.470 -0.002 0.000 0.263 182 S C 0.815 175.456 174.600 0.068 0.000 1.287 182 S CA -0.414 57.800 58.200 0.024 0.000 0.990 182 S CB 1.361 64.579 63.200 0.031 0.000 0.950 182 S HN 0.773 nan 8.310 nan 0.000 0.561 183 K N 0.353 120.790 120.400 0.061 0.000 2.097 183 K HA -0.089 4.230 4.320 -0.002 0.000 0.206 183 K C 2.165 178.857 176.600 0.153 0.000 1.049 183 K CA 1.223 57.575 56.287 0.108 0.000 0.933 183 K CB -0.820 31.720 32.500 0.067 0.000 0.717 183 K HN 0.742 nan 8.250 nan 0.000 0.442 184 A N 1.446 124.331 122.820 0.109 0.000 1.873 184 A HA -0.156 4.163 4.320 -0.002 0.000 0.215 184 A C 1.689 179.357 177.584 0.140 0.000 1.186 184 A CA 1.778 53.878 52.037 0.104 0.000 0.616 184 A CB -0.484 18.560 19.000 0.072 0.000 0.823 184 A HN 0.369 nan 8.150 nan 0.000 0.442 185 D N -2.186 118.300 120.400 0.143 0.000 2.350 185 D HA -0.088 4.551 4.640 -0.002 0.000 0.216 185 D C 1.346 177.790 176.300 0.240 0.000 0.968 185 D CA 1.016 55.114 54.000 0.163 0.000 0.894 185 D CB 0.002 40.858 40.800 0.094 0.000 0.909 185 D HN 0.637 nan 8.370 nan 0.000 0.520 186 Y N 1.468 121.841 120.300 0.122 0.000 2.343 186 Y HA 0.063 4.612 4.550 -0.002 0.000 0.294 186 Y C 1.824 177.847 175.900 0.206 0.000 1.122 186 Y CA 0.884 59.077 58.100 0.154 0.000 1.173 186 Y CB 0.222 38.697 38.460 0.024 0.000 1.077 186 Y HN -0.187 nan 8.280 nan 0.000 0.542 187 E N 0.501 120.744 120.200 0.071 0.000 2.482 187 E HA -0.094 4.255 4.350 -0.002 0.000 0.196 187 E C 1.225 177.835 176.600 0.016 0.000 1.047 187 E CA 0.680 57.061 56.400 -0.032 0.000 0.869 187 E CB 0.006 29.737 29.700 0.052 0.000 0.836 187 E HN 0.595 nan 8.360 nan 0.000 0.520 188 K N -0.409 120.059 120.400 0.114 0.000 2.404 188 K HA 0.121 4.440 4.320 -0.002 0.000 0.194 188 K C 0.058 176.619 176.600 -0.066 0.000 1.023 188 K CA 0.177 56.495 56.287 0.052 0.000 1.094 188 K CB 0.239 32.782 32.500 0.071 0.000 0.841 188 K HN 0.016 nan 8.250 nan 0.000 0.523 189 H N -0.720 118.340 119.070 -0.015 0.000 2.864 189 H HA 0.385 4.940 4.556 -0.002 0.000 0.354 189 H C 0.047 175.376 175.328 0.002 0.000 1.208 189 H CA -0.982 55.050 56.048 -0.026 0.000 1.191 189 H CB 1.988 31.703 29.762 -0.077 0.000 1.889 189 H HN -0.134 nan 8.280 nan 0.000 0.574 190 K N -0.302 120.155 120.400 0.095 0.000 2.557 190 K HA 0.329 4.648 4.320 -0.002 0.000 0.246 190 K C -0.549 176.104 176.600 0.088 0.000 1.206 190 K CA 0.146 56.472 56.287 0.066 0.000 0.820 190 K CB 0.255 32.757 32.500 0.003 0.000 1.588 190 K HN 0.282 nan 8.250 nan 0.000 0.409 191 V N 2.711 122.605 119.914 -0.034 0.000 2.555 191 V HA 0.147 4.266 4.120 -0.002 0.000 0.286 191 V C -0.897 175.046 176.094 -0.251 0.000 1.044 191 V CA 0.039 62.277 62.300 -0.103 0.000 1.026 191 V CB 0.315 32.084 31.823 -0.091 0.000 0.981 191 V HN 0.244 nan 8.190 nan 0.000 0.480 192 Y N 3.167 123.185 120.300 -0.471 0.000 2.363 192 Y HA 0.683 5.232 4.550 -0.002 0.000 0.325 192 Y C 0.341 176.096 175.900 -0.242 0.000 0.984 192 Y CA -0.344 57.520 58.100 -0.394 0.000 1.248 192 Y CB 1.683 39.747 38.460 -0.660 0.000 1.116 192 Y HN 0.750 nan 8.280 nan 0.000 0.470 193 A N 1.670 124.520 122.820 0.049 0.000 2.322 193 A HA 0.798 5.117 4.320 -0.002 0.000 0.327 193 A C -1.152 176.453 177.584 0.034 0.000 1.134 193 A CA -0.698 51.365 52.037 0.043 0.000 0.831 193 A CB 1.244 20.226 19.000 -0.029 0.000 1.288 193 A HN 0.802 nan 8.150 nan 0.000 0.472 194 c N 1.101 119.596 118.600 -0.175 0.000 2.432 194 c HA 0.631 5.200 4.570 -0.002 0.000 0.334 194 c C -0.548 173.329 174.090 -0.355 0.000 1.155 194 c CA -0.419 55.593 56.329 -0.529 0.000 1.335 194 c CB -0.146 41.856 42.510 -0.846 0.000 1.964 194 c HN 0.931 nan 8.230 nan 0.000 0.444 195 E N 3.859 123.870 120.200 -0.314 0.000 2.197 195 E HA 0.623 4.973 4.350 -0.002 0.000 0.281 195 E C -1.121 175.348 176.600 -0.220 0.000 0.995 195 E CA -0.296 55.977 56.400 -0.212 0.000 0.808 195 E CB 1.660 31.276 29.700 -0.140 0.000 1.093 195 E HN 0.650 nan 8.360 nan 0.000 0.394 196 V N 3.420 123.225 119.914 -0.181 0.000 2.495 196 V HA 0.341 4.460 4.120 -0.002 0.000 0.298 196 V C -0.409 175.623 176.094 -0.103 0.000 1.031 196 V CA -0.591 61.610 62.300 -0.166 0.000 0.871 196 V CB 2.074 33.777 31.823 -0.201 0.000 0.988 196 V HN 0.711 nan 8.190 nan 0.000 0.432 197 T N 4.627 119.138 114.554 -0.070 0.000 2.934 197 T HA 0.441 4.790 4.350 -0.002 0.000 0.328 197 T C -0.723 173.992 174.700 0.024 0.000 1.068 197 T CA -0.297 61.785 62.100 -0.030 0.000 1.018 197 T CB 0.123 68.969 68.868 -0.037 0.000 1.009 197 T HN 0.754 nan 8.240 nan 0.000 0.471 198 H N 1.723 120.752 119.070 -0.067 0.000 2.834 198 H HA 0.332 4.887 4.556 -0.002 0.000 0.369 198 H C 0.735 176.059 175.328 -0.006 0.000 1.174 198 H CA -0.598 55.431 56.048 -0.032 0.000 1.165 198 H CB 2.257 31.989 29.762 -0.049 0.000 1.820 198 H HN 0.585 nan 8.280 nan 0.000 0.558 199 Q N 1.702 121.129 119.800 -0.622 0.000 2.119 199 Q HA -0.034 4.305 4.340 -0.002 0.000 0.201 199 Q C 1.452 177.437 176.000 -0.026 0.000 0.972 199 Q CA 1.637 57.261 55.803 -0.298 0.000 0.847 199 Q CB -0.332 28.191 28.738 -0.359 0.000 0.903 199 Q HN 0.855 nan 8.270 nan 0.000 0.433 200 G N 0.230 109.179 108.800 0.248 0.000 2.776 200 G HA2 0.052 4.011 3.960 -0.002 0.000 0.209 200 G HA3 0.052 4.011 3.960 -0.002 0.000 0.209 200 G C -0.033 174.962 174.900 0.157 0.000 1.145 200 G CA -0.063 45.191 45.100 0.257 0.000 0.791 200 G HN 0.138 nan 8.290 nan 0.000 0.530 201 L N 1.086 122.389 121.223 0.132 0.000 2.296 201 L HA 0.324 4.663 4.340 -0.002 0.000 0.286 201 L C 1.560 178.443 176.870 0.022 0.000 1.023 201 L CA -0.266 54.607 54.840 0.055 0.000 0.812 201 L CB 1.881 43.964 42.059 0.040 0.000 1.223 201 L HN 0.092 nan 8.230 nan 0.000 0.421 202 S N 0.436 116.141 115.700 0.009 0.000 2.481 202 S HA 0.077 4.546 4.470 -0.002 0.000 0.231 202 S C 0.744 175.338 174.600 -0.009 0.000 0.996 202 S CA 0.474 58.674 58.200 -0.000 0.000 0.942 202 S CB -0.014 63.185 63.200 -0.001 0.000 0.768 202 S HN 0.545 nan 8.310 nan 0.000 0.520 203 S N 1.001 116.693 115.700 -0.014 0.000 2.535 203 S HA 0.525 4.994 4.470 -0.002 0.000 0.272 203 S C -3.273 171.308 174.600 -0.031 0.000 1.149 203 S CA -1.284 56.902 58.200 -0.022 0.000 0.888 203 S CB 1.012 64.198 63.200 -0.023 0.000 1.110 203 S HN -0.011 nan 8.310 nan 0.000 0.463 204 P HA 0.084 nan 4.420 nan 0.000 0.255 204 P C -0.834 176.428 177.300 -0.063 0.000 1.173 204 P CA 0.025 63.095 63.100 -0.050 0.000 0.780 204 P CB 0.166 31.837 31.700 -0.048 0.000 0.758 205 V N 4.547 124.414 119.914 -0.079 0.000 2.785 205 V HA 0.339 4.458 4.120 -0.002 0.000 0.300 205 V C 0.663 176.689 176.094 -0.113 0.000 1.062 205 V CA 0.312 62.555 62.300 -0.095 0.000 1.029 205 V CB 1.561 33.315 31.823 -0.115 0.000 1.024 205 V HN 0.485 nan 8.190 nan 0.000 0.477 206 T N 4.372 118.863 114.554 -0.106 0.000 2.916 206 T HA 0.480 4.829 4.350 -0.002 0.000 0.298 206 T C -0.824 173.818 174.700 -0.098 0.000 1.031 206 T CA -0.852 61.182 62.100 -0.109 0.000 0.993 206 T CB 1.540 70.358 68.868 -0.084 0.000 1.045 206 T HN 0.449 nan 8.240 nan 0.000 0.454 207 K N 2.466 122.805 120.400 -0.101 0.000 2.463 207 K HA 0.704 5.023 4.320 -0.002 0.000 0.255 207 K C -0.537 176.072 176.600 0.015 0.000 0.942 207 K CA -0.571 55.682 56.287 -0.057 0.000 0.814 207 K CB 2.103 34.547 32.500 -0.094 0.000 1.122 207 K HN 0.867 nan 8.250 nan 0.000 0.425 208 S N 1.654 117.394 115.700 0.067 0.000 2.806 208 S HA 0.865 5.334 4.470 -0.002 0.000 0.306 208 S C -0.691 174.052 174.600 0.239 0.000 1.167 208 S CA -0.797 57.468 58.200 0.107 0.000 0.847 208 S CB 1.439 64.636 63.200 -0.004 0.000 1.216 208 S HN 0.492 nan 8.310 nan 0.000 0.532 209 F N -1.619 118.412 119.950 0.135 0.000 2.741 209 F HA 0.684 5.210 4.527 -0.002 0.000 0.313 209 F C -1.801 174.089 175.800 0.150 0.000 1.153 209 F CA -1.105 56.968 58.000 0.122 0.000 0.931 209 F CB 0.853 39.925 39.000 0.119 0.000 1.335 209 F HN 0.504 nan 8.300 nan 0.000 0.460 210 N N 1.521 120.416 118.700 0.326 0.000 2.392 210 N HA 0.270 5.009 4.740 -0.002 0.000 0.283 210 N C -1.011 174.679 175.510 0.299 0.000 1.003 210 N CA -0.721 52.446 53.050 0.195 0.000 0.892 210 N CB 2.367 40.929 38.487 0.124 0.000 1.193 210 N HN 0.623 nan 8.380 nan 0.000 0.487 211 R N 0.784 121.404 120.500 0.200 0.000 2.494 211 R HA -0.019 4.320 4.340 -0.002 0.000 0.291 211 R C 1.071 177.433 176.300 0.104 0.000 0.953 211 R CA 1.559 57.736 56.100 0.129 0.000 1.098 211 R CB -0.211 30.062 30.300 -0.044 0.000 0.911 211 R HN 0.926 nan 8.270 nan 0.000 0.407 212 G N 3.187 112.061 108.800 0.124 0.000 2.347 212 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.247 212 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.247 212 G C 0.172 175.128 174.900 0.094 0.000 1.037 212 G CA 0.612 45.767 45.100 0.092 0.000 0.622 212 G HN 0.648 nan 8.290 nan 0.000 0.521 213 E N -0.421 119.851 120.200 0.119 0.000 2.359 213 E HA 0.572 4.921 4.350 -0.002 0.000 0.255 213 E C 0.343 177.010 176.600 0.111 0.000 1.191 213 E CA -0.269 56.194 56.400 0.105 0.000 0.952 213 E CB 0.860 30.625 29.700 0.108 0.000 1.152 213 E HN 0.338 nan 8.360 nan 0.000 0.496 214 C N 0.000 119.353 119.300 0.089 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 214 C CA 0.000 59.063 59.018 0.074 0.000 1.963 214 C CB 0.000 27.770 27.740 0.050 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568