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 3lex_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQTPLS LSVTIGQPAS IScKSSSDGK TYLNWLLQRP GQSPKRLIYL DATA SEQUENCE VSKLASGVPD RFTGSGSGTD FTLKISRVEA EDLGVYYcWQ GTHFPWTFGG DATA SEQUENCE YTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 1 D CB 0.000 40.798 40.800 -0.003 0.000 0.688 2 V N 1.386 121.308 119.914 0.013 0.000 2.540 2 V HA 0.131 4.251 4.120 -0.000 0.000 0.297 2 V C 0.417 176.539 176.094 0.046 0.000 1.024 2 V CA -0.088 62.224 62.300 0.020 0.000 1.105 2 V CB 0.878 32.735 31.823 0.057 0.000 0.938 2 V HN 0.349 nan 8.190 nan 0.000 0.482 3 V N 7.181 127.121 119.914 0.042 0.000 2.432 3 V HA 0.392 4.512 4.120 -0.000 0.000 0.275 3 V C 0.237 176.371 176.094 0.067 0.000 1.043 3 V CA -0.507 61.826 62.300 0.056 0.000 0.925 3 V CB 1.430 33.280 31.823 0.045 0.000 0.985 3 V HN 0.721 nan 8.190 nan 0.000 0.466 4 M N 4.024 123.672 119.600 0.080 0.000 2.167 4 M HA 0.435 4.914 4.480 -0.000 0.000 0.333 4 M C -0.275 176.077 176.300 0.087 0.000 1.030 4 M CA -0.150 55.197 55.300 0.079 0.000 0.963 4 M CB 1.280 33.924 32.600 0.073 0.000 1.589 4 M HN 0.524 nan 8.290 nan 0.000 0.431 5 T N 3.631 118.235 114.554 0.082 0.000 2.807 5 T HA 0.537 4.887 4.350 -0.000 0.000 0.279 5 T C -0.140 174.617 174.700 0.094 0.000 0.993 5 T CA -0.622 61.525 62.100 0.078 0.000 0.970 5 T CB 1.798 70.704 68.868 0.064 0.000 0.950 5 T HN 0.511 nan 8.240 nan 0.000 0.441 6 Q N 1.120 120.977 119.800 0.094 0.000 2.306 6 Q HA 0.726 5.066 4.340 -0.000 0.000 0.265 6 Q C -0.507 175.548 176.000 0.092 0.000 1.022 6 Q CA -0.834 55.046 55.803 0.128 0.000 0.853 6 Q CB 2.244 31.079 28.738 0.162 0.000 1.327 6 Q HN 0.545 nan 8.270 nan 0.000 0.449 7 T N 1.748 116.366 114.554 0.108 0.000 2.952 7 T HA 0.541 4.891 4.350 -0.000 0.000 0.305 7 T C -2.700 172.042 174.700 0.070 0.000 1.064 7 T CA -1.808 60.333 62.100 0.067 0.000 1.008 7 T CB 1.440 70.339 68.868 0.051 0.000 1.078 7 T HN 0.289 nan 8.240 nan 0.000 0.459 8 P HA 0.389 nan 4.420 nan 0.000 0.284 8 P C 0.646 177.957 177.300 0.017 0.000 1.292 8 P CA -0.699 62.416 63.100 0.023 0.000 0.800 8 P CB 0.717 32.425 31.700 0.014 0.000 1.188 9 L N -1.324 119.889 121.223 -0.017 0.000 2.341 9 L HA 0.150 4.490 4.340 -0.000 0.000 0.214 9 L C 0.717 177.577 176.870 -0.017 0.000 1.115 9 L CA 1.548 56.349 54.840 -0.066 0.000 0.820 9 L CB -1.127 40.856 42.059 -0.126 0.000 0.944 9 L HN 0.283 nan 8.230 nan 0.000 0.452 10 S N -0.214 115.492 115.700 0.011 0.000 2.526 10 S HA 0.660 5.130 4.470 -0.000 0.000 0.293 10 S C -1.001 173.625 174.600 0.044 0.000 1.092 10 S CA -0.399 57.827 58.200 0.043 0.000 0.980 10 S CB 2.861 66.078 63.200 0.028 0.000 1.048 10 S HN -0.012 nan 8.310 nan 0.000 0.483 11 L N 2.530 123.791 121.223 0.063 0.000 2.439 11 L HA 0.665 5.005 4.340 -0.000 0.000 0.270 11 L C -0.731 176.179 176.870 0.068 0.000 0.972 11 L CA 0.036 54.902 54.840 0.043 0.000 0.836 11 L CB 2.027 44.093 42.059 0.012 0.000 1.255 11 L HN 0.616 nan 8.230 nan 0.000 0.404 12 S N 4.007 119.746 115.700 0.064 0.000 2.530 12 S HA 0.876 5.345 4.470 -0.000 0.000 0.322 12 S C -1.231 173.405 174.600 0.059 0.000 1.085 12 S CA -0.385 57.871 58.200 0.093 0.000 1.096 12 S CB 0.816 64.092 63.200 0.127 0.000 0.988 12 S HN 0.420 nan 8.310 nan 0.000 0.466 13 V N 4.333 124.274 119.914 0.045 0.000 2.789 13 V HA 0.488 4.608 4.120 -0.000 0.000 0.311 13 V C 0.129 176.223 176.094 -0.000 0.000 1.073 13 V CA -0.784 61.523 62.300 0.011 0.000 0.921 13 V CB 2.438 34.250 31.823 -0.018 0.000 1.009 13 V HN 0.871 nan 8.190 nan 0.000 0.426 14 T N 5.246 119.794 114.554 -0.010 0.000 2.907 14 T HA 0.390 4.740 4.350 -0.000 0.000 0.298 14 T C 0.307 174.987 174.700 -0.034 0.000 1.017 14 T CA -0.262 61.824 62.100 -0.024 0.000 1.118 14 T CB 0.406 69.263 68.868 -0.018 0.000 0.948 14 T HN 0.316 nan 8.240 nan 0.000 0.531 15 I N 2.435 122.981 120.570 -0.040 0.000 2.845 15 I HA 0.087 4.257 4.170 -0.000 0.000 0.296 15 I C 1.740 177.833 176.117 -0.041 0.000 1.216 15 I CA 1.094 62.370 61.300 -0.041 0.000 1.438 15 I CB -0.439 37.537 38.000 -0.040 0.000 1.342 15 I HN 1.063 nan 8.210 nan 0.000 0.577 16 G N 4.845 113.616 108.800 -0.047 0.000 2.205 16 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.261 16 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.261 16 G C 0.338 175.206 174.900 -0.053 0.000 0.980 16 G CA -0.255 44.816 45.100 -0.048 0.000 0.632 16 G HN 0.550 nan 8.290 nan 0.000 0.533 17 Q N 0.396 120.163 119.800 -0.054 0.000 2.215 17 Q HA 0.550 4.890 4.340 -0.000 0.000 0.256 17 Q C -2.541 173.414 176.000 -0.075 0.000 0.972 17 Q CA -1.921 53.849 55.803 -0.055 0.000 0.889 17 Q CB 1.608 30.321 28.738 -0.041 0.000 1.281 17 Q HN 0.209 nan 8.270 nan 0.000 0.456 18 P HA 0.310 nan 4.420 nan 0.000 0.275 18 P C -1.444 175.796 177.300 -0.100 0.000 1.228 18 P CA -0.160 62.880 63.100 -0.099 0.000 0.786 18 P CB 0.828 32.478 31.700 -0.083 0.000 0.927 19 A N 1.724 124.463 122.820 -0.135 0.000 2.435 19 A HA 0.782 5.102 4.320 -0.000 0.000 0.304 19 A C -0.752 176.732 177.584 -0.168 0.000 1.064 19 A CA -0.390 51.565 52.037 -0.137 0.000 0.727 19 A CB 1.286 20.195 19.000 -0.152 0.000 1.284 19 A HN 0.530 nan 8.150 nan 0.000 0.415 20 S N 0.413 116.026 115.700 -0.145 0.000 2.556 20 S HA 0.844 5.314 4.470 -0.000 0.000 0.271 20 S C -0.994 173.529 174.600 -0.129 0.000 1.135 20 S CA -0.578 57.528 58.200 -0.156 0.000 0.858 20 S CB 1.122 64.258 63.200 -0.108 0.000 1.114 20 S HN 0.692 nan 8.310 nan 0.000 0.468 21 I N 1.356 121.838 120.570 -0.146 0.000 2.582 21 I HA 0.470 4.639 4.170 -0.000 0.000 0.292 21 I C -0.349 175.835 176.117 0.111 0.000 1.066 21 I CA -0.649 60.634 61.300 -0.027 0.000 1.053 21 I CB 2.497 40.474 38.000 -0.038 0.000 1.241 21 I HN 0.606 nan 8.210 nan 0.000 0.421 22 S N 3.472 119.283 115.700 0.184 0.000 2.525 22 S HA 0.474 4.943 4.470 -0.000 0.000 0.290 22 S C -0.908 173.896 174.600 0.339 0.000 1.152 22 S CA -0.487 57.858 58.200 0.241 0.000 1.072 22 S CB 1.577 64.859 63.200 0.137 0.000 1.027 22 S HN 0.694 nan 8.310 nan 0.000 0.500 23 c N 3.769 122.596 118.600 0.379 0.000 2.498 23 c HA 0.787 5.357 4.570 -0.000 0.000 0.316 23 c C -0.775 173.470 174.090 0.259 0.000 1.209 23 c CA -0.680 55.817 56.329 0.280 0.000 1.518 23 c CB 0.551 43.153 42.510 0.153 0.000 2.147 23 c HN 1.002 nan 8.230 nan 0.000 0.483 24 K N 3.443 123.951 120.400 0.180 0.000 2.427 24 K HA 0.693 5.013 4.320 -0.000 0.000 0.252 24 K C -0.447 176.239 176.600 0.143 0.000 0.931 24 K CA -0.108 56.278 56.287 0.165 0.000 0.793 24 K CB 1.731 34.293 32.500 0.103 0.000 1.211 24 K HN 0.870 nan 8.250 nan 0.000 0.426 25 S N 1.205 117.007 115.700 0.171 0.000 2.638 25 S HA 0.206 4.676 4.470 -0.000 0.000 0.298 25 S C 0.859 175.516 174.600 0.095 0.000 1.111 25 S CA -0.361 57.920 58.200 0.134 0.000 1.027 25 S CB 1.598 64.906 63.200 0.180 0.000 1.064 25 S HN 0.692 nan 8.310 nan 0.000 0.525 26 S N 0.816 116.556 115.700 0.067 0.000 2.428 26 S HA -0.031 4.439 4.470 -0.000 0.000 0.230 26 S C 1.283 175.900 174.600 0.029 0.000 1.014 26 S CA 0.821 59.044 58.200 0.040 0.000 0.957 26 S CB -0.634 62.580 63.200 0.024 0.000 0.784 26 S HN 1.155 nan 8.310 nan 0.000 0.499 27 S N 0.700 116.440 115.700 0.066 0.000 2.590 27 S HA 0.065 4.534 4.470 -0.000 0.000 0.281 27 S C 0.877 175.509 174.600 0.052 0.000 1.068 27 S CA 0.260 58.494 58.200 0.056 0.000 1.193 27 S CB -0.433 62.798 63.200 0.052 0.000 1.040 27 S HN 0.509 nan 8.310 nan 0.000 0.544 28 D N 2.184 122.626 120.400 0.070 0.000 2.363 28 D HA 0.301 4.941 4.640 -0.000 0.000 0.226 28 D C 1.494 177.819 176.300 0.041 0.000 1.020 28 D CA 0.961 55.000 54.000 0.065 0.000 0.892 28 D CB -0.488 40.372 40.800 0.099 0.000 0.900 28 D HN 0.810 nan 8.370 nan 0.000 0.531 29 G N -0.250 108.567 108.800 0.030 0.000 2.195 29 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 29 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 29 G C 0.222 175.100 174.900 -0.037 0.000 0.984 29 G CA 0.213 45.314 45.100 0.002 0.000 0.633 29 G HN 0.481 nan 8.290 nan 0.000 0.525 30 K N 0.251 120.608 120.400 -0.071 0.000 2.185 30 K HA 0.659 4.979 4.320 -0.000 0.000 0.240 30 K C -0.821 175.604 176.600 -0.292 0.000 0.983 30 K CA -0.470 55.677 56.287 -0.233 0.000 0.873 30 K CB 1.656 33.912 32.500 -0.406 0.000 1.118 30 K HN 0.056 nan 8.250 nan 0.000 0.441 31 T N 2.013 116.345 114.554 -0.369 0.000 2.833 31 T HA 0.251 4.600 4.350 -0.000 0.000 0.297 31 T C -0.810 173.639 174.700 -0.417 0.000 1.015 31 T CA -0.522 61.432 62.100 -0.244 0.000 0.963 31 T CB -0.053 68.798 68.868 -0.027 0.000 0.955 31 T HN 0.317 nan 8.240 nan 0.000 0.449 32 Y N 3.437 123.605 120.300 -0.220 0.000 2.735 32 Y HA 0.321 4.871 4.550 -0.000 0.000 0.354 32 Y C 0.374 175.980 175.900 -0.491 0.000 1.288 32 Y CA -0.817 57.091 58.100 -0.319 0.000 1.836 32 Y CB 0.120 38.392 38.460 -0.313 0.000 1.920 32 Y HN 0.344 nan 8.280 nan 0.000 0.438 33 L N 3.449 124.388 121.223 -0.472 0.000 2.282 33 L HA 0.496 4.836 4.340 -0.000 0.000 0.288 33 L C -1.036 175.435 176.870 -0.666 0.000 1.033 33 L CA -0.067 54.348 54.840 -0.709 0.000 0.807 33 L CB 0.862 42.282 42.059 -1.065 0.000 1.209 33 L HN 0.492 nan 8.230 nan 0.000 0.423 34 N N 4.191 122.332 118.700 -0.933 0.000 2.362 34 N HA 0.443 5.183 4.740 -0.000 0.000 0.299 34 N C -1.646 173.471 175.510 -0.656 0.000 1.170 34 N CA -0.311 52.239 53.050 -0.834 0.000 0.825 34 N CB 1.838 39.378 38.487 -1.578 0.000 1.299 34 N HN 0.513 nan 8.380 nan 0.000 0.502 35 W N 0.937 122.209 121.300 -0.048 0.000 2.785 35 W HA 0.584 5.243 4.660 -0.000 0.000 0.333 35 W C -0.602 176.099 176.519 0.304 0.000 1.062 35 W CA -0.653 56.802 57.345 0.183 0.000 1.233 35 W CB 1.358 30.917 29.460 0.166 0.000 1.413 35 W HN 0.218 nan 8.180 nan 0.000 0.489 36 L N 4.471 126.088 121.223 0.656 0.000 2.408 36 L HA 0.713 5.053 4.340 -0.000 0.000 0.268 36 L C -1.668 175.414 176.870 0.353 0.000 0.986 36 L CA -0.959 54.169 54.840 0.481 0.000 0.820 36 L CB 1.587 43.941 42.059 0.491 0.000 1.303 36 L HN 0.359 nan 8.230 nan 0.000 0.411 37 L N 3.898 125.184 121.223 0.105 0.000 2.341 37 L HA 0.593 4.932 4.340 -0.000 0.000 0.278 37 L C -0.990 175.833 176.870 -0.078 0.000 1.005 37 L CA 0.070 54.807 54.840 -0.172 0.000 0.818 37 L CB 1.675 43.520 42.059 -0.356 0.000 1.259 37 L HN 0.792 nan 8.230 nan 0.000 0.418 38 Q N 4.752 124.504 119.800 -0.080 0.000 2.401 38 Q HA 0.463 4.802 4.340 -0.000 0.000 0.260 38 Q C -0.906 175.050 176.000 -0.075 0.000 1.034 38 Q CA -0.586 55.201 55.803 -0.027 0.000 0.737 38 Q CB 0.948 29.738 28.738 0.088 0.000 1.227 38 Q HN 0.711 nan 8.270 nan 0.000 0.488 39 R N 3.017 123.477 120.500 -0.066 0.000 2.560 39 R HA 0.375 4.715 4.340 -0.000 0.000 0.270 39 R C -2.312 173.969 176.300 -0.030 0.000 1.074 39 R CA -1.743 54.330 56.100 -0.045 0.000 1.140 39 R CB 0.245 30.527 30.300 -0.030 0.000 1.073 39 R HN 0.431 nan 8.270 nan 0.000 0.527 40 P HA 0.004 nan 4.420 nan 0.000 0.264 40 P C 0.292 177.582 177.300 -0.016 0.000 1.193 40 P CA 0.748 63.839 63.100 -0.014 0.000 0.763 40 P CB 0.616 32.313 31.700 -0.006 0.000 0.810 41 G N 1.682 110.472 108.800 -0.017 0.000 2.155 41 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.257 41 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.257 41 G C -0.096 174.792 174.900 -0.021 0.000 0.983 41 G CA -0.125 44.964 45.100 -0.017 0.000 0.676 41 G HN 0.598 nan 8.290 nan 0.000 0.528 42 Q N -0.487 119.298 119.800 -0.025 0.000 2.484 42 Q HA 0.624 4.963 4.340 -0.000 0.000 0.285 42 Q C -0.322 175.658 176.000 -0.034 0.000 1.097 42 Q CA -0.663 55.124 55.803 -0.027 0.000 0.802 42 Q CB 1.806 30.530 28.738 -0.024 0.000 1.444 42 Q HN 0.232 nan 8.270 nan 0.000 0.429 43 S N 1.968 117.647 115.700 -0.035 0.000 2.585 43 S HA 0.275 4.745 4.470 -0.000 0.000 0.273 43 S C -2.299 172.274 174.600 -0.045 0.000 1.339 43 S CA -0.906 57.268 58.200 -0.044 0.000 1.028 43 S CB -0.068 63.108 63.200 -0.040 0.000 0.906 43 S HN 0.330 nan 8.310 nan 0.000 0.528 44 P HA 0.197 nan 4.420 nan 0.000 0.267 44 P C -0.702 176.582 177.300 -0.027 0.000 1.200 44 P CA -0.056 63.012 63.100 -0.052 0.000 0.772 44 P CB 0.354 31.986 31.700 -0.114 0.000 0.855 45 K N 1.846 122.244 120.400 -0.004 0.000 2.427 45 K HA 0.399 4.718 4.320 -0.000 0.000 0.252 45 K C -0.245 176.390 176.600 0.058 0.000 0.931 45 K CA -0.973 55.320 56.287 0.011 0.000 0.793 45 K CB 2.596 35.086 32.500 -0.016 0.000 1.211 45 K HN 0.321 nan 8.250 nan 0.000 0.426 46 R N 3.165 123.714 120.500 0.081 0.000 2.442 46 R HA 0.113 4.453 4.340 -0.000 0.000 0.291 46 R C 0.250 176.605 176.300 0.092 0.000 1.069 46 R CA 0.141 56.327 56.100 0.144 0.000 1.022 46 R CB 0.352 30.738 30.300 0.143 0.000 0.976 46 R HN 0.691 nan 8.270 nan 0.000 0.443 47 L N 4.169 125.468 121.223 0.127 0.000 2.347 47 L HA 0.295 4.635 4.340 -0.000 0.000 0.196 47 L C 0.343 177.279 176.870 0.110 0.000 1.072 47 L CA 0.191 55.042 54.840 0.019 0.000 0.817 47 L CB 0.253 42.287 42.059 -0.041 0.000 1.029 47 L HN 0.547 nan 8.230 nan 0.000 0.478 48 I N -0.775 119.930 120.570 0.225 0.000 2.769 48 I HA 0.299 4.468 4.170 -0.000 0.000 0.298 48 I C -1.085 175.163 176.117 0.218 0.000 1.128 48 I CA -0.645 60.778 61.300 0.206 0.000 1.031 48 I CB 1.916 40.077 38.000 0.268 0.000 1.235 48 I HN 0.045 nan 8.210 nan 0.000 0.423 49 Y N 2.438 122.730 120.300 -0.014 0.000 2.609 49 Y HA 0.713 5.263 4.550 -0.000 0.000 0.342 49 Y C 0.245 176.070 175.900 -0.125 0.000 1.058 49 Y CA -1.479 56.547 58.100 -0.123 0.000 1.055 49 Y CB 1.304 39.697 38.460 -0.112 0.000 1.292 49 Y HN 0.384 nan 8.280 nan 0.000 0.476 50 L N 2.102 123.233 121.223 -0.154 0.000 3.660 50 L HA -0.390 3.950 4.340 -0.000 0.000 0.440 50 L C 0.575 177.305 176.870 -0.235 0.000 1.262 50 L CA 0.694 55.372 54.840 -0.270 0.000 0.837 50 L CB -1.673 40.218 42.059 -0.279 0.000 1.689 50 L HN 0.929 nan 8.230 nan 0.000 0.890 51 V N -3.158 116.648 119.914 -0.180 0.000 0.449 51 V HA -0.466 3.654 4.120 -0.000 0.000 0.092 51 V C 1.342 177.459 176.094 0.039 0.000 2.531 51 V CA 2.580 64.859 62.300 -0.036 0.000 3.708 51 V CB -1.264 30.586 31.823 0.044 0.000 0.981 51 V HN 0.919 nan 8.190 nan 0.000 1.031 52 S N -2.315 113.341 115.700 -0.073 0.000 2.820 52 S HA 0.298 4.768 4.470 -0.000 0.000 0.265 52 S C 0.084 174.592 174.600 -0.153 0.000 1.043 52 S CA -0.256 57.907 58.200 -0.062 0.000 1.245 52 S CB 0.361 63.538 63.200 -0.039 0.000 1.187 52 S HN 0.696 nan 8.310 nan 0.000 0.673 53 K N 2.288 122.481 120.400 -0.346 0.000 2.297 53 K HA 0.355 4.675 4.320 -0.000 0.000 0.286 53 K C -0.688 175.687 176.600 -0.375 0.000 1.053 53 K CA -0.452 55.531 56.287 -0.507 0.000 0.940 53 K CB 0.799 32.680 32.500 -1.032 0.000 1.019 53 K HN 0.218 nan 8.250 nan 0.000 0.475 54 L N 2.935 124.082 121.223 -0.128 0.000 2.319 54 L HA 0.176 4.516 4.340 -0.000 0.000 0.280 54 L C 0.834 177.801 176.870 0.162 0.000 1.099 54 L CA -0.006 54.850 54.840 0.027 0.000 0.828 54 L CB 0.881 42.966 42.059 0.044 0.000 1.150 54 L HN 0.798 nan 8.230 nan 0.000 0.442 55 A N 3.487 126.434 122.820 0.211 0.000 2.386 55 A HA 0.171 4.491 4.320 -0.000 0.000 0.246 55 A C 0.649 178.302 177.584 0.115 0.000 1.089 55 A CA -0.109 52.054 52.037 0.211 0.000 0.790 55 A CB 0.269 19.356 19.000 0.145 0.000 1.042 55 A HN 0.734 nan 8.150 nan 0.000 0.497 56 S N -0.411 115.341 115.700 0.086 0.000 2.549 56 S HA 0.424 4.894 4.470 -0.000 0.000 0.286 56 S C 1.408 176.033 174.600 0.041 0.000 1.314 56 S CA 0.999 59.233 58.200 0.057 0.000 1.062 56 S CB -0.140 63.084 63.200 0.041 0.000 0.865 56 S HN 2.441 nan 8.310 nan 0.000 0.498 57 G N 2.811 111.635 108.800 0.041 0.000 2.199 57 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.254 57 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.254 57 G C 0.082 175.006 174.900 0.040 0.000 0.982 57 G CA 0.103 45.224 45.100 0.035 0.000 0.632 57 G HN 1.039 nan 8.290 nan 0.000 0.529 58 V N 2.996 122.933 119.914 0.039 0.000 2.455 58 V HA 0.426 4.546 4.120 -0.000 0.000 0.273 58 V C -1.167 174.996 176.094 0.115 0.000 1.045 58 V CA -1.217 61.104 62.300 0.034 0.000 0.976 58 V CB 1.096 32.904 31.823 -0.025 0.000 0.993 58 V HN 0.190 nan 8.190 nan 0.000 0.475 59 P HA 0.105 nan 4.420 nan 0.000 0.269 59 P C 0.570 178.003 177.300 0.223 0.000 1.215 59 P CA -0.183 63.038 63.100 0.202 0.000 0.780 59 P CB 0.623 32.461 31.700 0.230 0.000 0.898 60 D N 0.681 121.151 120.400 0.117 0.000 2.309 60 D HA -0.153 4.487 4.640 -0.000 0.000 0.212 60 D C 1.587 177.917 176.300 0.049 0.000 0.968 60 D CA 0.926 54.972 54.000 0.077 0.000 0.882 60 D CB 0.054 40.875 40.800 0.035 0.000 0.918 60 D HN 0.239 nan 8.370 nan 0.000 0.503 61 R N -0.819 119.690 120.500 0.014 0.000 2.159 61 R HA -0.071 4.268 4.340 -0.000 0.000 0.237 61 R C 0.110 176.261 176.300 -0.249 0.000 1.131 61 R CA 0.387 56.394 56.100 -0.155 0.000 0.982 61 R CB -0.194 29.938 30.300 -0.280 0.000 0.868 61 R HN 0.210 nan 8.270 nan 0.000 0.453 62 F N 0.334 120.268 119.950 -0.027 0.000 2.410 62 F HA 0.184 4.711 4.527 -0.000 0.000 0.348 62 F C 0.410 176.171 175.800 -0.066 0.000 1.106 62 F CA 0.166 58.136 58.000 -0.050 0.000 1.163 62 F CB 1.573 40.565 39.000 -0.014 0.000 1.129 62 F HN -0.278 nan 8.300 nan 0.000 0.516 63 T N 2.173 116.753 114.554 0.043 0.000 2.991 63 T HA 0.594 4.944 4.350 -0.000 0.000 0.303 63 T C -0.181 174.487 174.700 -0.053 0.000 1.015 63 T CA -0.897 61.199 62.100 -0.006 0.000 1.007 63 T CB 1.555 70.403 68.868 -0.034 0.000 1.034 63 T HN 0.822 nan 8.240 nan 0.000 0.446 64 G N 1.575 110.364 108.800 -0.018 0.000 2.416 64 G HA2 0.720 4.679 3.960 -0.000 0.000 0.329 64 G HA3 0.720 4.679 3.960 -0.000 0.000 0.329 64 G C -0.555 174.393 174.900 0.079 0.000 1.173 64 G CA -0.605 44.507 45.100 0.020 0.000 0.929 64 G HN 0.886 nan 8.290 nan 0.000 0.475 65 S N -0.298 115.489 115.700 0.144 0.000 2.705 65 S HA 0.974 5.444 4.470 -0.000 0.000 0.280 65 S C -0.016 174.726 174.600 0.238 0.000 1.174 65 S CA -0.094 58.188 58.200 0.137 0.000 0.823 65 S CB 1.697 64.931 63.200 0.056 0.000 1.162 65 S HN 2.537 nan 8.310 nan 0.000 0.487 66 G N -0.225 108.648 108.800 0.121 0.000 2.371 66 G HA2 0.472 4.432 3.960 -0.000 0.000 0.663 66 G HA3 0.472 4.432 3.960 -0.000 0.000 0.663 66 G C -0.636 174.174 174.900 -0.149 0.000 1.311 66 G CA 0.141 45.202 45.100 -0.065 0.000 0.985 66 G HN 2.379 nan 8.290 nan 0.000 0.566 67 S N -1.477 113.871 115.700 -0.587 0.000 2.595 67 S HA 0.895 5.365 4.470 -0.000 0.000 0.270 67 S C 1.163 175.493 174.600 -0.449 0.000 1.145 67 S CA 0.717 58.730 58.200 -0.312 0.000 0.825 67 S CB 1.203 64.337 63.200 -0.111 0.000 1.107 67 S HN 3.080 nan 8.310 nan 0.000 0.461 68 G N 1.803 110.543 108.800 -0.101 0.000 2.815 68 G HA2 -0.380 3.579 3.960 -0.000 0.000 0.326 68 G HA3 -0.380 3.579 3.960 -0.000 0.000 0.326 68 G C 0.931 175.841 174.900 0.017 0.000 1.191 68 G CA 1.870 46.953 45.100 -0.028 0.000 0.965 68 G HN 2.309 nan 8.290 nan 0.000 0.564 69 T N -2.355 112.128 114.554 -0.118 0.000 3.003 69 T HA 0.426 4.776 4.350 -0.000 0.000 0.261 69 T C 0.026 174.660 174.700 -0.109 0.000 1.003 69 T CA 0.947 63.060 62.100 0.022 0.000 0.917 69 T CB 0.671 69.562 68.868 0.038 0.000 1.084 69 T HN 0.478 nan 8.240 nan 0.000 0.522 70 D N 1.002 121.084 120.400 -0.529 0.000 2.492 70 D HA 0.563 5.203 4.640 -0.000 0.000 0.248 70 D C -1.282 174.594 176.300 -0.706 0.000 1.101 70 D CA -0.259 53.510 54.000 -0.385 0.000 0.840 70 D CB 1.626 42.297 40.800 -0.214 0.000 1.209 70 D HN 0.224 nan 8.370 nan 0.000 0.524 71 F N -0.025 119.987 119.950 0.104 0.000 2.613 71 F HA 0.493 5.019 4.527 -0.000 0.000 0.314 71 F C 0.324 176.282 175.800 0.263 0.000 1.075 71 F CA -0.619 57.485 58.000 0.172 0.000 0.945 71 F CB 2.409 41.518 39.000 0.181 0.000 1.310 71 F HN -0.079 nan 8.300 nan 0.000 0.467 72 T N 2.360 117.192 114.554 0.463 0.000 2.952 72 T HA 0.527 4.876 4.350 -0.000 0.000 0.305 72 T C -1.836 172.892 174.700 0.047 0.000 1.064 72 T CA -0.477 61.776 62.100 0.255 0.000 1.008 72 T CB 1.966 70.889 68.868 0.092 0.000 1.078 72 T HN 0.466 nan 8.240 nan 0.000 0.459 73 L N 3.184 124.173 121.223 -0.389 0.000 2.296 73 L HA 0.646 4.986 4.340 -0.000 0.000 0.286 73 L C -0.787 175.839 176.870 -0.407 0.000 1.023 73 L CA -0.171 54.208 54.840 -0.767 0.000 0.812 73 L CB 0.654 41.678 42.059 -1.724 0.000 1.223 73 L HN 0.495 nan 8.230 nan 0.000 0.421 74 K N 6.465 126.705 120.400 -0.267 0.000 2.345 74 K HA 0.584 4.904 4.320 -0.000 0.000 0.255 74 K C -1.249 175.218 176.600 -0.222 0.000 0.934 74 K CA -0.574 55.590 56.287 -0.205 0.000 0.801 74 K CB 2.225 34.644 32.500 -0.137 0.000 1.137 74 K HN 0.545 nan 8.250 nan 0.000 0.424 75 I N 2.400 122.805 120.570 -0.276 0.000 2.354 75 I HA 0.022 4.192 4.170 -0.000 0.000 0.286 75 I C 1.462 177.414 176.117 -0.276 0.000 1.007 75 I CA -0.304 60.758 61.300 -0.396 0.000 1.167 75 I CB 1.725 39.419 38.000 -0.510 0.000 1.320 75 I HN 0.754 nan 8.210 nan 0.000 0.458 76 S N 5.871 121.427 115.700 -0.240 0.000 2.368 76 S HA 0.014 4.484 4.470 -0.000 0.000 0.225 76 S C 1.028 175.540 174.600 -0.146 0.000 1.030 76 S CA 0.719 58.824 58.200 -0.159 0.000 0.999 76 S CB 0.066 63.191 63.200 -0.124 0.000 0.844 76 S HN 0.658 nan 8.310 nan 0.000 0.459 77 R N 0.697 121.093 120.500 -0.174 0.000 2.507 77 R HA 0.489 4.828 4.340 -0.000 0.000 0.298 77 R C -1.772 174.435 176.300 -0.156 0.000 1.087 77 R CA -0.392 55.627 56.100 -0.134 0.000 0.917 77 R CB 2.134 32.375 30.300 -0.099 0.000 1.173 77 R HN 0.130 nan 8.270 nan 0.000 0.472 78 V N 3.494 123.328 119.914 -0.132 0.000 2.572 78 V HA 0.071 4.191 4.120 -0.000 0.000 0.291 78 V C 0.510 176.564 176.094 -0.067 0.000 1.039 78 V CA 0.367 62.598 62.300 -0.115 0.000 1.055 78 V CB 1.090 32.861 31.823 -0.087 0.000 0.969 78 V HN 0.666 nan 8.190 nan 0.000 0.482 79 E N 2.620 122.795 120.200 -0.041 0.000 2.249 79 E HA 0.575 4.925 4.350 -0.000 0.000 0.263 79 E C 0.899 177.508 176.600 0.015 0.000 0.950 79 E CA -0.320 56.075 56.400 -0.009 0.000 0.827 79 E CB 1.743 31.448 29.700 0.007 0.000 1.220 79 E HN 0.642 nan 8.360 nan 0.000 0.411 80 A N 1.468 124.291 122.820 0.006 0.000 1.978 80 A HA -0.209 4.110 4.320 -0.000 0.000 0.220 80 A C 1.589 179.191 177.584 0.030 0.000 1.170 80 A CA 1.590 53.629 52.037 0.004 0.000 0.636 80 A CB -0.439 18.550 19.000 -0.017 0.000 0.810 80 A HN 0.593 nan 8.150 nan 0.000 0.448 81 E N 0.480 120.707 120.200 0.046 0.000 2.472 81 E HA -0.080 4.269 4.350 -0.000 0.000 0.200 81 E C 0.791 177.460 176.600 0.116 0.000 1.046 81 E CA 0.846 57.285 56.400 0.065 0.000 0.871 81 E CB -0.108 29.631 29.700 0.065 0.000 0.806 81 E HN 0.538 nan 8.360 nan 0.000 0.533 82 D N -0.015 120.477 120.400 0.153 0.000 2.323 82 D HA -0.008 4.632 4.640 -0.000 0.000 0.209 82 D C 0.471 176.941 176.300 0.283 0.000 0.973 82 D CA 0.110 54.275 54.000 0.274 0.000 0.874 82 D CB -0.195 40.750 40.800 0.241 0.000 0.930 82 D HN 0.210 nan 8.370 nan 0.000 0.521 83 L N -0.622 120.700 121.223 0.166 0.000 2.456 83 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 83 L C 0.640 177.585 176.870 0.126 0.000 1.189 83 L CA 0.382 55.316 54.840 0.157 0.000 0.846 83 L CB 0.634 42.739 42.059 0.076 0.000 1.111 83 L HN 0.073 nan 8.230 nan 0.000 0.475 84 G N 1.541 110.427 108.800 0.144 0.000 2.339 84 G HA2 0.319 4.278 3.960 -0.000 0.000 0.275 84 G HA3 0.319 4.278 3.960 -0.000 0.000 0.275 84 G C -1.682 173.255 174.900 0.061 0.000 1.323 84 G CA -0.393 44.730 45.100 0.037 0.000 0.927 84 G HN 0.736 nan 8.290 nan 0.000 0.486 85 V N 0.591 120.453 119.914 -0.086 0.000 2.459 85 V HA 0.667 4.787 4.120 -0.000 0.000 0.295 85 V C -1.090 174.894 176.094 -0.183 0.000 1.029 85 V CA -0.555 61.690 62.300 -0.091 0.000 0.874 85 V CB 1.269 32.899 31.823 -0.322 0.000 0.985 85 V HN 0.592 nan 8.190 nan 0.000 0.438 86 Y N 3.968 124.256 120.300 -0.020 0.000 2.352 86 Y HA 0.661 5.211 4.550 -0.000 0.000 0.339 86 Y C -0.583 175.373 175.900 0.094 0.000 0.992 86 Y CA -0.682 57.510 58.100 0.152 0.000 1.100 86 Y CB 1.672 40.286 38.460 0.257 0.000 1.192 86 Y HN 0.532 nan 8.280 nan 0.000 0.458 87 Y N 1.743 122.361 120.300 0.529 0.000 2.376 87 Y HA 0.517 5.067 4.550 -0.000 0.000 0.340 87 Y C -0.014 176.110 175.900 0.374 0.000 0.965 87 Y CA -1.495 56.874 58.100 0.448 0.000 1.078 87 Y CB 1.329 40.027 38.460 0.397 0.000 1.193 87 Y HN 0.727 nan 8.280 nan 0.000 0.452 88 c N 3.027 121.709 118.600 0.138 0.000 2.370 88 c HA 0.847 5.417 4.570 -0.000 0.000 0.354 88 c C -0.748 173.323 174.090 -0.032 0.000 1.218 88 c CA -0.770 55.251 56.329 -0.513 0.000 2.154 88 c CB 0.122 41.872 42.510 -1.267 0.000 2.391 88 c HN 0.987 nan 8.230 nan 0.000 0.540 89 W N 3.227 124.290 121.300 -0.394 0.000 3.213 89 W HA 0.597 5.256 4.660 -0.000 0.000 0.318 89 W C -1.668 174.600 176.519 -0.417 0.000 1.248 89 W CA -0.897 56.212 57.345 -0.394 0.000 1.187 89 W CB 0.932 29.996 29.460 -0.660 0.000 1.403 89 W HN 0.891 nan 8.180 nan 0.000 0.556 90 Q N 1.201 120.876 119.800 -0.208 0.000 2.274 90 Q HA 0.710 5.049 4.340 -0.000 0.000 0.260 90 Q C -0.060 175.831 176.000 -0.182 0.000 0.974 90 Q CA -0.393 55.242 55.803 -0.280 0.000 0.876 90 Q CB 2.223 30.900 28.738 -0.101 0.000 1.297 90 Q HN 0.717 nan 8.270 nan 0.000 0.446 91 G N 0.929 109.529 108.800 -0.332 0.000 3.839 91 G HA2 0.102 4.062 3.960 -0.000 0.000 0.286 91 G HA3 0.102 4.062 3.960 -0.000 0.000 0.286 91 G C 0.272 175.038 174.900 -0.223 0.000 1.005 91 G CA -0.007 44.855 45.100 -0.396 0.000 0.824 91 G HN 0.641 nan 8.290 nan 0.000 0.489 92 T N 0.493 114.977 114.554 -0.116 0.000 2.896 92 T HA 0.086 4.436 4.350 -0.000 0.000 0.263 92 T C 0.585 175.115 174.700 -0.282 0.000 1.050 92 T CA 0.649 62.623 62.100 -0.209 0.000 1.140 92 T CB -0.047 68.628 68.868 -0.321 0.000 0.877 92 T HN 0.302 nan 8.240 nan 0.000 0.457 93 H N -0.672 118.499 119.070 0.169 0.000 2.524 93 H HA 0.378 4.934 4.556 -0.000 0.000 0.353 93 H C -1.241 174.252 175.328 0.275 0.000 1.136 93 H CA -1.177 54.988 56.048 0.195 0.000 1.193 93 H CB 1.252 31.092 29.762 0.130 0.000 1.558 93 H HN 0.130 nan 8.280 nan 0.000 0.515 94 F N 4.259 124.333 119.950 0.206 0.000 2.404 94 F HA 0.321 4.848 4.527 -0.000 0.000 0.345 94 F C -1.961 173.859 175.800 0.033 0.000 1.110 94 F CA -1.630 56.401 58.000 0.053 0.000 1.130 94 F CB 0.808 39.795 39.000 -0.022 0.000 1.129 94 F HN 0.354 nan 8.300 nan 0.000 0.500 95 P HA 0.142 nan 4.420 nan 0.000 0.279 95 P C -1.186 175.955 177.300 -0.266 0.000 1.252 95 P CA -0.475 62.021 63.100 -1.006 0.000 0.811 95 P CB 0.447 31.642 31.700 -0.842 0.000 1.035 96 W N 1.128 122.309 121.300 -0.199 0.000 2.223 96 W HA 0.304 4.964 4.660 -0.000 0.000 0.334 96 W C 0.553 177.004 176.519 -0.113 0.000 1.334 96 W CA -0.088 57.216 57.345 -0.068 0.000 1.246 96 W CB -0.961 28.512 29.460 0.022 0.000 1.184 96 W HN 0.331 nan 8.180 nan 0.000 0.563 97 T N 0.099 114.721 114.554 0.114 0.000 2.906 97 T HA 0.755 5.105 4.350 -0.000 0.000 0.295 97 T C -1.059 173.617 174.700 -0.041 0.000 1.061 97 T CA -0.846 61.290 62.100 0.060 0.000 1.000 97 T CB 1.611 70.533 68.868 0.091 0.000 1.103 97 T HN 0.069 nan 8.240 nan 0.000 0.486 98 F N 0.485 120.515 119.950 0.134 0.000 2.458 98 F HA 0.684 5.211 4.527 -0.000 0.000 0.330 98 F C 1.234 177.133 175.800 0.164 0.000 1.082 98 F CA -0.571 57.526 58.000 0.162 0.000 0.995 98 F CB 1.732 40.746 39.000 0.024 0.000 1.170 98 F HN 1.003 nan 8.300 nan 0.000 0.478 99 G N 0.390 109.410 108.800 0.368 0.000 2.562 99 G HA2 0.454 4.413 3.960 -0.000 0.000 0.275 99 G HA3 0.454 4.413 3.960 -0.000 0.000 0.275 99 G C -0.134 174.962 174.900 0.327 0.000 1.196 99 G CA -0.659 44.600 45.100 0.264 0.000 0.908 99 G HN 0.917 nan 8.290 nan 0.000 0.524 100 G N -0.762 108.159 108.800 0.202 0.000 2.378 100 G HA2 0.452 4.411 3.960 -0.000 0.000 0.255 100 G HA3 0.452 4.411 3.960 -0.000 0.000 0.255 100 G C -0.003 174.945 174.900 0.080 0.000 1.270 100 G CA -0.320 44.866 45.100 0.143 0.000 0.876 100 G HN 0.750 nan 8.290 nan 0.000 0.521 101 Y N 0.576 120.883 120.300 0.012 0.000 2.457 101 Y HA 0.523 5.073 4.550 -0.000 0.000 0.341 101 Y C 0.314 176.178 175.900 -0.059 0.000 1.240 101 Y CA -0.849 57.112 58.100 -0.231 0.000 1.437 101 Y CB 0.582 38.664 38.460 -0.629 0.000 1.328 101 Y HN 0.318 nan 8.280 nan 0.000 0.588 102 T N 4.388 119.055 114.554 0.189 0.000 2.779 102 T HA 0.274 4.624 4.350 -0.000 0.000 0.280 102 T C -0.850 174.060 174.700 0.350 0.000 0.987 102 T CA -0.940 61.280 62.100 0.199 0.000 0.966 102 T CB 0.690 69.674 68.868 0.193 0.000 0.933 102 T HN 0.634 nan 8.240 nan 0.000 0.442 103 K N 3.820 124.409 120.400 0.315 0.000 2.234 103 K HA 0.488 4.808 4.320 -0.000 0.000 0.277 103 K C -0.784 175.953 176.600 0.228 0.000 1.038 103 K CA -0.671 55.800 56.287 0.307 0.000 0.888 103 K CB 0.674 33.363 32.500 0.316 0.000 1.091 103 K HN 0.507 nan 8.250 nan 0.000 0.467 104 L N 5.213 126.594 121.223 0.264 0.000 2.264 104 L HA 0.311 4.651 4.340 -0.000 0.000 0.289 104 L C -0.582 176.395 176.870 0.180 0.000 1.044 104 L CA -0.230 54.725 54.840 0.192 0.000 0.807 104 L CB 0.694 42.879 42.059 0.210 0.000 1.192 104 L HN 0.757 nan 8.230 nan 0.000 0.425 105 E N 5.445 125.740 120.200 0.158 0.000 2.221 105 E HA 0.420 4.770 4.350 -0.000 0.000 0.268 105 E C -1.142 175.531 176.600 0.121 0.000 0.933 105 E CA -0.996 55.507 56.400 0.172 0.000 0.809 105 E CB 1.939 31.806 29.700 0.278 0.000 1.190 105 E HN 0.394 nan 8.360 nan 0.000 0.406 106 I N 2.821 123.432 120.570 0.068 0.000 2.322 106 I HA 0.122 4.292 4.170 -0.000 0.000 0.292 106 I C 0.332 176.414 176.117 -0.058 0.000 1.060 106 I CA -0.380 60.917 61.300 -0.005 0.000 1.309 106 I CB 0.478 38.443 38.000 -0.058 0.000 1.415 106 I HN 0.700 nan 8.210 nan 0.000 0.492 107 K N 8.519 128.909 120.400 -0.016 0.000 2.378 107 K HA 0.252 4.572 4.320 -0.000 0.000 0.288 107 K C 0.089 176.558 176.600 -0.217 0.000 1.057 107 K CA -0.266 56.003 56.287 -0.031 0.000 0.971 107 K CB 0.659 33.210 32.500 0.085 0.000 0.975 107 K HN 0.740 nan 8.250 nan 0.000 0.475 108 R N 2.356 122.521 120.500 -0.559 0.000 3.018 108 R HA 0.653 4.993 4.340 -0.000 0.000 0.243 108 R C -0.941 175.239 176.300 -0.200 0.000 1.315 108 R CA -1.067 54.799 56.100 -0.391 0.000 1.039 108 R CB 0.680 30.704 30.300 -0.460 0.000 1.315 108 R HN 0.419 nan 8.270 nan 0.000 0.492 109 A N 0.945 123.724 122.820 -0.070 0.000 2.425 109 A HA 0.184 4.504 4.320 -0.000 0.000 0.242 109 A C -0.607 177.078 177.584 0.168 0.000 1.077 109 A CA -0.368 51.704 52.037 0.057 0.000 0.781 109 A CB -0.107 18.917 19.000 0.041 0.000 1.020 109 A HN 0.704 nan 8.150 nan 0.000 0.494 110 D N 0.364 120.907 120.400 0.237 0.000 2.472 110 D HA 0.424 5.064 4.640 -0.000 0.000 0.237 110 D C 0.078 176.545 176.300 0.278 0.000 1.141 110 D CA 1.493 55.689 54.000 0.327 0.000 0.875 110 D CB 0.825 41.770 40.800 0.243 0.000 1.192 110 D HN 0.760 nan 8.370 nan 0.000 0.450 111 A N 0.944 123.977 122.820 0.355 0.000 2.437 111 A HA 0.651 4.971 4.320 -0.000 0.000 0.293 111 A C -0.406 177.300 177.584 0.202 0.000 1.038 111 A CA -0.698 51.485 52.037 0.242 0.000 0.708 111 A CB 1.365 20.486 19.000 0.201 0.000 1.251 111 A HN 0.553 nan 8.150 nan 0.000 0.409 112 A N 3.356 126.247 122.820 0.118 0.000 2.407 112 A HA 0.683 5.003 4.320 -0.000 0.000 0.248 112 A C -2.476 175.088 177.584 -0.034 0.000 1.082 112 A CA -1.130 50.908 52.037 0.002 0.000 0.785 112 A CB -0.491 18.535 19.000 0.043 0.000 1.020 112 A HN 0.524 nan 8.150 nan 0.000 0.489 113 P HA 0.219 nan 4.420 nan 0.000 0.276 113 P C -0.422 176.866 177.300 -0.019 0.000 1.230 113 P CA 0.108 63.159 63.100 -0.081 0.000 0.776 113 P CB 0.562 32.042 31.700 -0.366 0.000 0.888 114 T N 2.986 117.570 114.554 0.050 0.000 2.738 114 T HA 0.231 4.581 4.350 -0.000 0.000 0.294 114 T C 0.222 174.949 174.700 0.045 0.000 0.914 114 T CA -0.152 61.972 62.100 0.042 0.000 1.052 114 T CB -0.224 68.680 68.868 0.059 0.000 0.897 114 T HN 0.046 nan 8.240 nan 0.000 0.522 115 V N 3.930 123.847 119.914 0.004 0.000 2.439 115 V HA 0.524 4.644 4.120 -0.000 0.000 0.282 115 V C 0.210 176.304 176.094 -0.001 0.000 1.039 115 V CA -0.561 61.735 62.300 -0.008 0.000 0.913 115 V CB 1.642 33.421 31.823 -0.073 0.000 0.983 115 V HN 0.870 nan 8.190 nan 0.000 0.460 116 S N 5.007 120.728 115.700 0.035 0.000 2.571 116 S HA 0.635 5.105 4.470 -0.000 0.000 0.284 116 S C -0.644 173.836 174.600 -0.200 0.000 1.128 116 S CA -0.381 57.768 58.200 -0.084 0.000 0.970 116 S CB 1.800 65.025 63.200 0.042 0.000 1.039 116 S HN 0.673 nan 8.310 nan 0.000 0.485 117 I N 2.908 123.264 120.570 -0.358 0.000 2.460 117 I HA 0.640 4.809 4.170 -0.000 0.000 0.298 117 I C -1.806 174.008 176.117 -0.505 0.000 0.989 117 I CA -1.065 60.122 61.300 -0.189 0.000 1.173 117 I CB 0.842 38.891 38.000 0.081 0.000 1.338 117 I HN 0.552 nan 8.210 nan 0.000 0.456 118 F N 7.026 127.009 119.950 0.055 0.000 2.539 118 F HA 0.502 5.029 4.527 -0.001 0.000 0.328 118 F C -2.276 173.449 175.800 -0.125 0.000 1.148 118 F CA -2.244 55.711 58.000 -0.076 0.000 0.940 118 F CB 1.101 40.034 39.000 -0.111 0.000 1.194 118 F HN 0.259 nan 8.300 nan 0.000 0.438 119 P HA 0.147 nan 4.420 nan 0.000 0.271 119 P C -2.565 174.579 177.300 -0.259 0.000 1.233 119 P CA -1.147 61.668 63.100 -0.474 0.000 0.789 119 P CB -0.034 31.148 31.700 -0.864 0.000 0.951 120 P HA -0.008 nan 4.420 nan 0.000 0.264 120 P C -0.064 177.099 177.300 -0.228 0.000 1.193 120 P CA 0.317 63.197 63.100 -0.367 0.000 0.763 120 P CB -0.084 31.232 31.700 -0.639 0.000 0.810 121 S N 1.559 117.168 115.700 -0.151 0.000 2.558 121 S HA -0.005 4.465 4.470 -0.000 0.000 0.288 121 S C 1.544 176.092 174.600 -0.087 0.000 1.318 121 S CA 0.206 58.348 58.200 -0.096 0.000 1.056 121 S CB 0.192 63.348 63.200 -0.074 0.000 0.853 121 S HN 0.518 nan 8.310 nan 0.000 0.505 122 S N 1.511 117.176 115.700 -0.059 0.000 2.462 122 S HA -0.196 4.274 4.470 -0.000 0.000 0.243 122 S C 1.245 175.823 174.600 -0.036 0.000 1.003 122 S CA 1.275 59.452 58.200 -0.039 0.000 0.970 122 S CB -0.638 62.548 63.200 -0.023 0.000 0.762 122 S HN 0.855 nan 8.310 nan 0.000 0.510 123 E N 0.619 120.794 120.200 -0.041 0.000 2.086 123 E HA -0.065 4.284 4.350 -0.000 0.000 0.190 123 E C 2.312 178.885 176.600 -0.044 0.000 0.975 123 E CA 0.760 57.139 56.400 -0.036 0.000 0.813 123 E CB -0.205 29.475 29.700 -0.033 0.000 0.768 123 E HN 0.683 nan 8.360 nan 0.000 0.457 124 Q N 0.779 120.541 119.800 -0.064 0.000 2.167 124 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 124 Q C 2.225 178.181 176.000 -0.073 0.000 0.970 124 Q CA 0.678 56.437 55.803 -0.074 0.000 0.855 124 Q CB 0.161 28.837 28.738 -0.103 0.000 0.911 124 Q HN 0.277 nan 8.270 nan 0.000 0.438 125 L N 0.218 121.394 121.223 -0.079 0.000 2.005 125 L HA -0.182 4.158 4.340 -0.000 0.000 0.207 125 L C 2.740 179.599 176.870 -0.019 0.000 1.072 125 L CA 1.816 56.623 54.840 -0.054 0.000 0.744 125 L CB -0.870 41.165 42.059 -0.040 0.000 0.895 125 L HN 0.437 nan 8.230 nan 0.000 0.433 126 T N -2.921 111.622 114.554 -0.017 0.000 2.720 126 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 126 T C 1.866 176.561 174.700 -0.009 0.000 1.037 126 T CA 1.502 63.598 62.100 -0.007 0.000 1.144 126 T CB -0.734 68.129 68.868 -0.008 0.000 0.864 126 T HN 0.449 nan 8.240 nan 0.000 0.444 127 S N 0.868 116.558 115.700 -0.017 0.000 2.555 127 S HA 0.355 4.825 4.470 -0.000 0.000 0.230 127 S C 1.892 176.484 174.600 -0.014 0.000 0.978 127 S CA 0.433 58.623 58.200 -0.016 0.000 0.934 127 S CB -0.718 62.468 63.200 -0.022 0.000 0.766 127 S HN 1.421 nan 8.310 nan 0.000 0.533 128 G N -0.107 108.685 108.800 -0.013 0.000 2.144 128 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.218 128 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.218 128 G C 0.219 175.112 174.900 -0.013 0.000 0.988 128 G CA -0.327 44.771 45.100 -0.004 0.000 0.659 128 G HN 1.050 nan 8.290 nan 0.000 0.522 129 G N -0.982 107.796 108.800 -0.036 0.000 2.471 129 G HA2 0.877 4.837 3.960 -0.000 0.000 0.332 129 G HA3 0.877 4.837 3.960 -0.000 0.000 0.332 129 G C -0.216 174.622 174.900 -0.103 0.000 1.176 129 G CA -0.184 44.882 45.100 -0.057 0.000 0.949 129 G HN 1.706 nan 8.290 nan 0.000 0.488 130 A N 0.537 123.280 122.820 -0.129 0.000 2.741 130 A HA 0.653 4.973 4.320 -0.000 0.000 0.298 130 A C -0.359 177.087 177.584 -0.231 0.000 1.153 130 A CA -0.387 51.503 52.037 -0.245 0.000 0.816 130 A CB 0.750 19.633 19.000 -0.195 0.000 1.396 130 A HN 0.668 nan 8.150 nan 0.000 0.407 131 S N 0.610 116.164 115.700 -0.244 0.000 2.472 131 S HA 0.659 5.129 4.470 -0.000 0.000 0.303 131 S C -0.112 174.342 174.600 -0.242 0.000 1.099 131 S CA -0.480 57.590 58.200 -0.217 0.000 1.077 131 S CB 1.611 64.716 63.200 -0.159 0.000 1.031 131 S HN 0.639 nan 8.310 nan 0.000 0.487 132 V N 3.699 123.453 119.914 -0.267 0.000 2.435 132 V HA 0.567 4.687 4.120 -0.000 0.000 0.290 132 V C -0.317 175.733 176.094 -0.073 0.000 1.030 132 V CA -0.620 61.583 62.300 -0.162 0.000 0.881 132 V CB 1.557 33.275 31.823 -0.177 0.000 0.983 132 V HN 0.650 nan 8.190 nan 0.000 0.445 133 V N 3.374 123.399 119.914 0.185 0.000 2.680 133 V HA 0.512 4.632 4.120 -0.000 0.000 0.309 133 V C -0.441 175.865 176.094 0.353 0.000 1.052 133 V CA -0.522 61.881 62.300 0.171 0.000 0.908 133 V CB 1.974 33.672 31.823 -0.208 0.000 1.001 133 V HN 1.015 nan 8.190 nan 0.000 0.431 134 c N 5.769 124.510 118.600 0.235 0.000 2.397 134 c HA 0.726 5.296 4.570 -0.000 0.000 0.325 134 c C -0.902 173.173 174.090 -0.024 0.000 1.201 134 c CA -0.644 55.720 56.329 0.059 0.000 1.377 134 c CB -0.187 42.209 42.510 -0.190 0.000 2.038 134 c HN 0.657 nan 8.230 nan 0.000 0.457 135 F N 5.778 125.867 119.950 0.231 0.000 2.408 135 F HA 0.650 5.177 4.527 0.000 0.000 0.344 135 F C 0.039 175.868 175.800 0.048 0.000 1.112 135 F CA -0.878 57.204 58.000 0.136 0.000 1.096 135 F CB 1.286 40.408 39.000 0.204 0.000 1.129 135 F HN 0.305 nan 8.300 nan 0.000 0.486 136 L N 4.934 126.285 121.223 0.214 0.000 2.324 136 L HA 0.390 4.730 4.340 -0.000 0.000 0.274 136 L C -0.419 176.614 176.870 0.271 0.000 1.012 136 L CA -0.265 54.636 54.840 0.102 0.000 0.859 136 L CB 0.463 42.439 42.059 -0.139 0.000 1.224 136 L HN 0.426 nan 8.230 nan 0.000 0.429 137 N N 2.275 121.113 118.700 0.230 0.000 2.405 137 N HA 0.329 5.069 4.740 -0.000 0.000 0.299 137 N C -0.268 175.363 175.510 0.201 0.000 1.075 137 N CA -0.680 52.474 53.050 0.174 0.000 0.884 137 N CB 1.389 39.921 38.487 0.075 0.000 1.194 137 N HN 0.445 nan 8.380 nan 0.000 0.491 138 N N 0.030 118.779 118.700 0.080 0.000 2.708 138 N HA -0.216 4.524 4.740 -0.000 0.000 0.255 138 N C -1.312 174.275 175.510 0.128 0.000 1.046 138 N CA 0.594 53.666 53.050 0.037 0.000 0.715 138 N CB -1.470 37.039 38.487 0.037 0.000 0.895 138 N HN 0.465 nan 8.380 nan 0.000 0.545 139 F N -1.851 118.155 119.950 0.093 0.000 2.611 139 F HA 0.866 5.393 4.527 -0.000 0.000 0.324 139 F C -0.463 175.531 175.800 0.324 0.000 1.061 139 F CA -1.414 56.636 58.000 0.083 0.000 0.954 139 F CB 1.389 40.300 39.000 -0.148 0.000 1.301 139 F HN 0.002 nan 8.300 nan 0.000 0.482 140 Y N 1.495 122.048 120.300 0.421 0.000 2.521 140 Y HA 0.465 5.015 4.550 -0.000 0.000 0.328 140 Y C -2.967 173.251 175.900 0.530 0.000 1.151 140 Y CA -1.958 56.407 58.100 0.443 0.000 1.054 140 Y CB 2.384 40.995 38.460 0.252 0.000 1.338 140 Y HN 0.532 nan 8.280 nan 0.000 0.453 141 P HA 0.132 nan 4.420 nan 0.000 0.286 141 P C -0.157 177.144 177.300 0.001 0.000 1.293 141 P CA -0.086 62.531 63.100 -0.805 0.000 0.770 141 P CB 1.238 32.590 31.700 -0.580 0.000 1.206 142 K N -0.799 119.495 120.400 -0.177 0.000 2.209 142 K HA -0.092 4.228 4.320 -0.000 0.000 0.204 142 K C -0.059 176.679 176.600 0.229 0.000 1.048 142 K CA 0.878 57.151 56.287 -0.023 0.000 0.940 142 K CB -0.494 31.646 32.500 -0.600 0.000 0.729 142 K HN 0.413 nan 8.250 nan 0.000 0.451 143 D N 0.935 121.370 120.400 0.058 0.000 2.451 143 D HA 0.063 4.702 4.640 -0.000 0.000 0.254 143 D C -0.493 175.899 176.300 0.154 0.000 1.204 143 D CA 0.862 54.889 54.000 0.045 0.000 0.896 143 D CB 0.338 41.099 40.800 -0.065 0.000 1.136 143 D HN 0.166 nan 8.370 nan 0.000 0.499 144 I N 2.031 122.703 120.570 0.170 0.000 2.828 144 I HA 0.198 4.367 4.170 -0.000 0.000 0.295 144 I C -1.430 174.739 176.117 0.087 0.000 1.459 144 I CA -0.740 60.643 61.300 0.140 0.000 1.015 144 I CB 1.590 39.632 38.000 0.069 0.000 1.345 144 I HN 0.154 nan 8.210 nan 0.000 0.449 145 N N 5.518 124.233 118.700 0.024 0.000 2.407 145 N HA 0.621 5.361 4.740 -0.000 0.000 0.277 145 N C -1.573 173.917 175.510 -0.033 0.000 0.995 145 N CA -0.592 52.465 53.050 0.011 0.000 0.903 145 N CB 2.412 40.898 38.487 -0.001 0.000 1.218 145 N HN 0.117 nan 8.380 nan 0.000 0.487 146 V N 2.325 122.223 119.914 -0.027 0.000 2.487 146 V HA 0.421 4.540 4.120 -0.000 0.000 0.298 146 V C -0.278 175.763 176.094 -0.088 0.000 1.028 146 V CA -0.668 61.572 62.300 -0.100 0.000 0.860 146 V CB 1.564 33.314 31.823 -0.122 0.000 0.991 146 V HN 0.582 nan 8.190 nan 0.000 0.427 147 K N 3.280 123.591 120.400 -0.148 0.000 2.378 147 K HA 0.474 4.794 4.320 -0.000 0.000 0.252 147 K C -1.581 174.918 176.600 -0.169 0.000 0.931 147 K CA -0.564 55.673 56.287 -0.082 0.000 0.794 147 K CB 2.512 34.990 32.500 -0.038 0.000 1.181 147 K HN 0.591 nan 8.250 nan 0.000 0.425 148 W N 2.544 123.841 121.300 -0.005 0.000 2.390 148 W HA 0.310 4.970 4.660 -0.001 0.000 0.312 148 W C 0.055 176.552 176.519 -0.038 0.000 1.123 148 W CA -0.428 56.911 57.345 -0.010 0.000 1.202 148 W CB 1.109 30.574 29.460 0.007 0.000 1.251 148 W HN 0.144 nan 8.180 nan 0.000 0.511 149 K N 4.770 125.289 120.400 0.198 0.000 2.463 149 K HA 0.506 4.826 4.320 -0.000 0.000 0.255 149 K C -0.918 175.667 176.600 -0.025 0.000 0.942 149 K CA -0.729 55.591 56.287 0.055 0.000 0.814 149 K CB 1.861 34.355 32.500 -0.010 0.000 1.122 149 K HN 0.354 nan 8.250 nan 0.000 0.425 150 I N 2.943 123.434 120.570 -0.131 0.000 2.355 150 I HA 0.085 4.255 4.170 -0.000 0.000 0.288 150 I C -0.434 175.501 176.117 -0.303 0.000 0.999 150 I CA -0.453 60.619 61.300 -0.379 0.000 1.163 150 I CB 1.439 39.148 38.000 -0.484 0.000 1.316 150 I HN 0.671 nan 8.210 nan 0.000 0.454 151 D N 5.610 125.822 120.400 -0.313 0.000 2.701 151 D HA -0.202 4.437 4.640 -0.000 0.000 0.235 151 D C 1.186 177.426 176.300 -0.099 0.000 1.155 151 D CA 1.691 55.599 54.000 -0.154 0.000 0.649 151 D CB -0.815 39.960 40.800 -0.041 0.000 1.050 151 D HN 1.118 nan 8.370 nan 0.000 0.425 152 G N -1.098 107.640 108.800 -0.103 0.000 2.245 152 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.264 152 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.264 152 G C 0.413 175.285 174.900 -0.047 0.000 0.985 152 G CA 0.689 45.750 45.100 -0.064 0.000 0.625 152 G HN 0.923 nan 8.290 nan 0.000 0.536 153 S N 0.546 116.213 115.700 -0.055 0.000 2.452 153 S HA 0.487 4.957 4.470 -0.000 0.000 0.284 153 S C 0.299 174.886 174.600 -0.023 0.000 1.171 153 S CA 0.105 58.284 58.200 -0.035 0.000 1.064 153 S CB 1.050 64.229 63.200 -0.035 0.000 0.967 153 S HN 0.495 nan 8.310 nan 0.000 0.484 154 E N 3.866 124.067 120.200 0.000 0.000 2.415 154 E HA 0.058 4.408 4.350 -0.000 0.000 0.263 154 E C -0.344 176.278 176.600 0.037 0.000 0.995 154 E CA -0.205 56.213 56.400 0.030 0.000 0.915 154 E CB 0.454 30.172 29.700 0.029 0.000 0.951 154 E HN 0.433 nan 8.360 nan 0.000 0.449 155 R N 3.109 123.656 120.500 0.079 0.000 2.460 155 R HA 0.194 4.534 4.340 -0.000 0.000 0.303 155 R C 0.024 176.374 176.300 0.082 0.000 0.968 155 R CA -0.525 55.609 56.100 0.057 0.000 0.889 155 R CB 1.577 31.895 30.300 0.031 0.000 1.123 155 R HN 0.647 nan 8.270 nan 0.000 0.455 156 Q N 0.511 120.339 119.800 0.047 0.000 2.157 156 Q HA 0.191 4.531 4.340 -0.000 0.000 0.235 156 Q C -0.483 175.539 176.000 0.036 0.000 0.803 156 Q CA -0.037 55.798 55.803 0.054 0.000 0.967 156 Q CB 0.741 29.505 28.738 0.044 0.000 1.150 156 Q HN 0.353 nan 8.270 nan 0.000 0.482 157 N N 0.093 118.801 118.700 0.013 0.000 2.417 157 N HA 0.439 5.179 4.740 -0.000 0.000 0.274 157 N C 0.128 175.625 175.510 -0.021 0.000 0.987 157 N CA 0.745 53.796 53.050 0.001 0.000 0.912 157 N CB 1.334 39.820 38.487 -0.002 0.000 1.177 157 N HN 0.240 nan 8.380 nan 0.000 0.490 158 G N 1.368 110.159 108.800 -0.016 0.000 2.132 158 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.228 158 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.228 158 G C -0.584 174.282 174.900 -0.057 0.000 1.000 158 G CA 0.075 45.152 45.100 -0.038 0.000 0.693 158 G HN 0.481 nan 8.290 nan 0.000 0.515 159 V N 1.775 121.682 119.914 -0.012 0.000 2.318 159 V HA 0.483 4.603 4.120 -0.000 0.000 0.271 159 V C 0.752 176.892 176.094 0.077 0.000 1.030 159 V CA -0.492 61.822 62.300 0.023 0.000 0.844 159 V CB 1.281 33.174 31.823 0.117 0.000 1.015 159 V HN 0.325 nan 8.190 nan 0.000 0.460 160 L N 5.505 126.769 121.223 0.068 0.000 2.257 160 L HA 0.501 4.841 4.340 -0.000 0.000 0.290 160 L C -0.110 176.845 176.870 0.140 0.000 1.044 160 L CA -0.244 54.651 54.840 0.092 0.000 0.810 160 L CB 0.762 42.857 42.059 0.059 0.000 1.193 160 L HN 0.543 nan 8.230 nan 0.000 0.425 161 N N 1.848 120.650 118.700 0.171 0.000 2.400 161 N HA 0.439 5.179 4.740 -0.000 0.000 0.288 161 N C -0.897 174.758 175.510 0.241 0.000 1.024 161 N CA -0.235 52.940 53.050 0.207 0.000 0.894 161 N CB 2.173 40.821 38.487 0.269 0.000 1.173 161 N HN 0.407 nan 8.380 nan 0.000 0.487 162 S N 1.206 117.024 115.700 0.198 0.000 2.547 162 S HA 0.655 5.125 4.470 -0.000 0.000 0.281 162 S C -1.815 172.898 174.600 0.188 0.000 1.118 162 S CA -0.658 57.689 58.200 0.245 0.000 0.947 162 S CB 0.520 63.821 63.200 0.168 0.000 1.053 162 S HN 0.422 nan 8.310 nan 0.000 0.482 163 W N 2.229 123.603 121.300 0.123 0.000 2.666 163 W HA 0.482 5.141 4.660 -0.001 0.000 0.334 163 W C 0.445 177.035 176.519 0.118 0.000 1.051 163 W CA -0.522 56.905 57.345 0.137 0.000 1.224 163 W CB 1.500 31.035 29.460 0.124 0.000 1.405 163 W HN 0.701 nan 8.180 nan 0.000 0.513 164 T N -0.859 113.877 114.554 0.304 0.000 2.904 164 T HA 0.265 4.615 4.350 -0.000 0.000 0.290 164 T C 0.081 174.952 174.700 0.285 0.000 1.018 164 T CA -0.842 61.384 62.100 0.209 0.000 1.075 164 T CB 0.945 69.871 68.868 0.096 0.000 0.986 164 T HN 0.229 nan 8.240 nan 0.000 0.523 165 D N 1.164 121.672 120.400 0.180 0.000 2.362 165 D HA 0.050 4.690 4.640 -0.000 0.000 0.238 165 D C 0.488 176.822 176.300 0.056 0.000 1.212 165 D CA -0.046 54.053 54.000 0.164 0.000 0.902 165 D CB 0.349 41.197 40.800 0.080 0.000 1.180 165 D HN 0.702 nan 8.370 nan 0.000 0.445 166 Q N 0.831 120.585 119.800 -0.076 0.000 2.286 166 Q HA -0.060 4.280 4.340 -0.000 0.000 0.290 166 Q C -0.546 175.314 176.000 -0.233 0.000 1.049 166 Q CA -0.018 55.497 55.803 -0.480 0.000 0.923 166 Q CB 0.552 28.943 28.738 -0.578 0.000 1.183 166 Q HN 0.239 nan 8.270 nan 0.000 0.383 167 D N 1.903 122.160 120.400 -0.239 0.000 2.325 167 D HA 0.002 4.641 4.640 -0.000 0.000 0.251 167 D C 0.672 176.901 176.300 -0.119 0.000 1.196 167 D CA 0.061 53.980 54.000 -0.136 0.000 0.866 167 D CB 1.022 41.751 40.800 -0.117 0.000 1.101 167 D HN 0.613 nan 8.370 nan 0.000 0.476 168 S N 3.298 118.951 115.700 -0.078 0.000 2.547 168 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 168 S C 1.325 175.893 174.600 -0.054 0.000 0.980 168 S CA 0.602 58.767 58.200 -0.058 0.000 0.941 168 S CB 0.025 63.208 63.200 -0.029 0.000 0.763 168 S HN 0.459 nan 8.310 nan 0.000 0.532 169 K N 1.003 121.368 120.400 -0.058 0.000 2.211 169 K HA 0.028 4.348 4.320 -0.000 0.000 0.201 169 K C 0.740 177.307 176.600 -0.055 0.000 1.052 169 K CA 1.258 57.516 56.287 -0.048 0.000 0.973 169 K CB 0.054 32.529 32.500 -0.042 0.000 0.766 169 K HN 0.631 nan 8.250 nan 0.000 0.466 170 D N -2.077 118.279 120.400 -0.073 0.000 2.525 170 D HA 0.075 4.715 4.640 -0.000 0.000 0.231 170 D C -0.105 176.129 176.300 -0.109 0.000 1.216 170 D CA -0.155 53.800 54.000 -0.075 0.000 0.813 170 D CB 0.547 41.313 40.800 -0.057 0.000 1.108 170 D HN -0.174 nan 8.370 nan 0.000 0.524 171 S N -0.550 115.066 115.700 -0.140 0.000 3.445 171 S HA -0.182 4.287 4.470 -0.000 0.000 0.319 171 S C 0.546 175.009 174.600 -0.229 0.000 1.209 171 S CA 1.224 59.305 58.200 -0.199 0.000 0.934 171 S CB -2.394 60.678 63.200 -0.215 0.000 0.999 171 S HN 0.881 nan 8.310 nan 0.000 0.582 172 T N -1.374 113.064 114.554 -0.193 0.000 2.944 172 T HA 0.750 5.099 4.350 -0.000 0.000 0.284 172 T C -0.344 174.162 174.700 -0.322 0.000 1.010 172 T CA -0.651 61.363 62.100 -0.144 0.000 1.025 172 T CB 1.152 69.980 68.868 -0.067 0.000 1.079 172 T HN 0.152 nan 8.240 nan 0.000 0.516 173 Y N -0.259 119.890 120.300 -0.252 0.000 2.528 173 Y HA 0.638 5.188 4.550 -0.000 0.000 0.335 173 Y C 0.632 176.181 175.900 -0.585 0.000 1.093 173 Y CA -0.683 57.214 58.100 -0.338 0.000 1.134 173 Y CB 2.451 40.748 38.460 -0.271 0.000 1.253 173 Y HN 0.765 nan 8.280 nan 0.000 0.478 174 S N 2.824 118.451 115.700 -0.123 0.000 2.570 174 S HA 0.752 5.221 4.470 -0.000 0.000 0.286 174 S C -1.032 173.488 174.600 -0.133 0.000 1.099 174 S CA -0.980 57.169 58.200 -0.085 0.000 0.913 174 S CB 1.639 64.817 63.200 -0.037 0.000 1.085 174 S HN 0.627 nan 8.310 nan 0.000 0.480 175 M N 0.429 119.937 119.600 -0.153 0.000 2.501 175 M HA 0.776 5.256 4.480 -0.000 0.000 0.293 175 M C -1.070 175.176 176.300 -0.089 0.000 1.192 175 M CA -0.480 54.536 55.300 -0.473 0.000 0.886 175 M CB 2.213 34.029 32.600 -1.305 0.000 1.710 175 M HN 0.450 nan 8.290 nan 0.000 0.457 176 S N 1.372 117.061 115.700 -0.018 0.000 2.473 176 S HA 0.677 5.147 4.470 -0.000 0.000 0.307 176 S C -1.249 173.415 174.600 0.107 0.000 1.094 176 S CA -0.469 57.841 58.200 0.184 0.000 1.070 176 S CB 1.597 64.972 63.200 0.291 0.000 1.019 176 S HN 0.778 nan 8.310 nan 0.000 0.480 177 S N 3.085 118.868 115.700 0.138 0.000 2.519 177 S HA 0.716 5.185 4.470 -0.000 0.000 0.309 177 S C -1.055 173.761 174.600 0.361 0.000 1.100 177 S CA -0.386 57.973 58.200 0.266 0.000 1.059 177 S CB 1.139 64.513 63.200 0.290 0.000 1.008 177 S HN 0.755 nan 8.310 nan 0.000 0.478 178 T N 4.849 119.544 114.554 0.235 0.000 2.841 178 T HA 0.477 4.827 4.350 -0.000 0.000 0.285 178 T C -1.371 173.224 174.700 -0.175 0.000 0.991 178 T CA -0.445 61.678 62.100 0.038 0.000 0.966 178 T CB 1.247 70.108 68.868 -0.012 0.000 0.962 178 T HN 0.465 nan 8.240 nan 0.000 0.438 179 L N 3.844 124.753 121.223 -0.524 0.000 2.298 179 L HA 0.561 4.901 4.340 -0.000 0.000 0.284 179 L C -0.257 176.393 176.870 -0.365 0.000 1.013 179 L CA -0.032 54.437 54.840 -0.619 0.000 0.824 179 L CB 1.035 42.365 42.059 -1.215 0.000 1.221 179 L HN 0.610 nan 8.230 nan 0.000 0.418 180 T N 6.567 120.990 114.554 -0.218 0.000 2.744 180 T HA 0.619 4.968 4.350 -0.000 0.000 0.291 180 T C 0.221 174.858 174.700 -0.104 0.000 0.957 180 T CA -0.213 61.800 62.100 -0.145 0.000 1.002 180 T CB 0.498 69.309 68.868 -0.095 0.000 0.919 180 T HN 0.461 nan 8.240 nan 0.000 0.468 181 L N 1.888 123.062 121.223 -0.082 0.000 2.343 181 L HA 0.732 5.072 4.340 -0.000 0.000 0.264 181 L C 0.876 177.744 176.870 -0.003 0.000 1.050 181 L CA -1.322 53.508 54.840 -0.015 0.000 0.956 181 L CB 1.043 43.135 42.059 0.054 0.000 1.576 181 L HN 0.568 nan 8.230 nan 0.000 0.521 182 T N -3.918 110.662 114.554 0.043 0.000 2.948 182 T HA 0.259 4.608 4.350 -0.000 0.000 0.285 182 T C 0.588 175.336 174.700 0.080 0.000 1.019 182 T CA -0.773 61.351 62.100 0.040 0.000 1.013 182 T CB 1.990 70.884 68.868 0.044 0.000 1.117 182 T HN 0.619 nan 8.240 nan 0.000 0.533 183 K N 0.611 121.047 120.400 0.060 0.000 2.044 183 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 183 K C 1.687 178.377 176.600 0.151 0.000 1.049 183 K CA 2.330 58.675 56.287 0.095 0.000 0.927 183 K CB -0.416 32.118 32.500 0.056 0.000 0.713 183 K HN 0.807 nan 8.250 nan 0.000 0.443 184 D N -0.130 120.333 120.400 0.106 0.000 2.149 184 D HA -0.212 4.428 4.640 -0.000 0.000 0.201 184 D C 1.777 178.149 176.300 0.120 0.000 0.972 184 D CA 1.013 55.069 54.000 0.094 0.000 0.835 184 D CB -0.362 40.474 40.800 0.059 0.000 0.966 184 D HN 0.456 nan 8.370 nan 0.000 0.476 185 E N -0.393 119.899 120.200 0.153 0.000 2.106 185 E HA -0.208 4.141 4.350 -0.000 0.000 0.192 185 E C 2.057 178.866 176.600 0.347 0.000 0.984 185 E CA 0.355 56.885 56.400 0.217 0.000 0.806 185 E CB -0.233 29.584 29.700 0.195 0.000 0.750 185 E HN 0.288 nan 8.360 nan 0.000 0.458 186 Y N 1.745 122.158 120.300 0.188 0.000 2.256 186 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 186 Y C 1.580 177.634 175.900 0.257 0.000 1.155 186 Y CA 1.834 60.071 58.100 0.228 0.000 1.203 186 Y CB 0.068 38.561 38.460 0.056 0.000 0.980 186 Y HN 0.055 nan 8.280 nan 0.000 0.530 187 E N -0.451 119.808 120.200 0.098 0.000 2.435 187 E HA -0.045 4.304 4.350 -0.000 0.000 0.195 187 E C 1.721 178.298 176.600 -0.039 0.000 1.029 187 E CA 0.134 56.523 56.400 -0.017 0.000 0.865 187 E CB 0.040 29.771 29.700 0.051 0.000 0.833 187 E HN 0.487 nan 8.360 nan 0.000 0.510 188 R N -0.014 120.468 120.500 -0.031 0.000 2.317 188 R HA 0.115 4.455 4.340 -0.000 0.000 0.208 188 R C -0.119 175.913 176.300 -0.446 0.000 0.914 188 R CA 0.225 56.199 56.100 -0.211 0.000 1.060 188 R CB 0.276 30.426 30.300 -0.250 0.000 1.015 188 R HN 0.159 nan 8.270 nan 0.000 0.498 189 H N -2.188 116.852 119.070 -0.050 0.000 2.797 189 H HA 0.215 4.771 4.556 -0.001 0.000 0.372 189 H C 0.148 175.406 175.328 -0.116 0.000 1.168 189 H CA -0.762 55.218 56.048 -0.114 0.000 1.163 189 H CB 1.743 31.388 29.762 -0.195 0.000 1.778 189 H HN -0.213 nan 8.280 nan 0.000 0.551 190 N N -0.156 118.513 118.700 -0.052 0.000 2.591 190 N HA -0.007 4.732 4.740 -0.000 0.000 0.200 190 N C -0.335 175.127 175.510 -0.080 0.000 1.040 190 N CA 0.532 53.561 53.050 -0.034 0.000 0.911 190 N CB 0.555 39.020 38.487 -0.037 0.000 1.259 190 N HN 0.507 nan 8.380 nan 0.000 0.438 191 S N -0.541 115.005 115.700 -0.257 0.000 2.508 191 S HA 0.444 4.913 4.470 -0.000 0.000 0.284 191 S C -1.189 173.048 174.600 -0.606 0.000 1.192 191 S CA -0.582 57.447 58.200 -0.286 0.000 1.070 191 S CB 0.675 63.764 63.200 -0.184 0.000 1.004 191 S HN 0.220 nan 8.310 nan 0.000 0.493 192 Y N 0.818 120.839 120.300 -0.465 0.000 2.326 192 Y HA 0.494 5.044 4.550 0.000 0.000 0.329 192 Y C 0.166 175.903 175.900 -0.271 0.000 0.973 192 Y CA -0.615 57.232 58.100 -0.422 0.000 1.162 192 Y CB 2.530 40.516 38.460 -0.790 0.000 1.147 192 Y HN 0.718 nan 8.280 nan 0.000 0.456 193 T N 2.471 117.058 114.554 0.055 0.000 2.881 193 T HA 0.294 4.644 4.350 -0.000 0.000 0.290 193 T C -1.344 173.298 174.700 -0.097 0.000 1.000 193 T CA -0.562 61.529 62.100 -0.016 0.000 0.978 193 T CB 1.208 70.042 68.868 -0.057 0.000 0.997 193 T HN 0.709 nan 8.240 nan 0.000 0.443 194 c N 4.132 122.575 118.600 -0.262 0.000 2.281 194 c HA 0.610 5.180 4.570 -0.000 0.000 0.323 194 c C 0.011 173.907 174.090 -0.323 0.000 1.270 194 c CA -0.490 55.507 56.329 -0.554 0.000 1.559 194 c CB -0.802 41.299 42.510 -0.682 0.000 2.239 194 c HN 0.983 nan 8.230 nan 0.000 0.488 195 E N 4.419 124.444 120.200 -0.291 0.000 2.165 195 E HA 0.644 4.993 4.350 -0.000 0.000 0.266 195 E C -0.887 175.606 176.600 -0.178 0.000 0.889 195 E CA -0.238 56.052 56.400 -0.182 0.000 0.756 195 E CB 1.609 31.236 29.700 -0.121 0.000 1.131 195 E HN 0.876 nan 8.360 nan 0.000 0.411 196 A N 3.691 126.419 122.820 -0.154 0.000 2.303 196 A HA 0.519 4.839 4.320 -0.000 0.000 0.320 196 A C -0.510 177.023 177.584 -0.084 0.000 1.192 196 A CA -0.593 51.358 52.037 -0.144 0.000 0.821 196 A CB 1.544 20.427 19.000 -0.196 0.000 1.188 196 A HN 0.545 nan 8.150 nan 0.000 0.492 197 T N 3.243 117.765 114.554 -0.054 0.000 2.758 197 T HA 0.513 4.863 4.350 -0.000 0.000 0.285 197 T C -0.621 174.102 174.700 0.038 0.000 0.981 197 T CA -0.003 62.089 62.100 -0.013 0.000 0.965 197 T CB 0.174 69.030 68.868 -0.020 0.000 0.927 197 T HN 0.681 nan 8.240 nan 0.000 0.448 198 H N 2.171 121.200 119.070 -0.068 0.000 2.930 198 H HA 0.232 4.788 4.556 -0.000 0.000 0.371 198 H C 0.669 175.988 175.328 -0.016 0.000 1.169 198 H CA -0.732 55.284 56.048 -0.052 0.000 1.157 198 H CB 1.848 31.560 29.762 -0.083 0.000 1.789 198 H HN 0.659 nan 8.280 nan 0.000 0.547 199 K N 0.804 120.972 120.400 -0.386 0.000 2.442 199 K HA -0.086 4.234 4.320 -0.000 0.000 0.198 199 K C 0.975 177.556 176.600 -0.032 0.000 1.044 199 K CA 1.840 58.017 56.287 -0.183 0.000 0.948 199 K CB -0.044 32.327 32.500 -0.215 0.000 0.762 199 K HN 0.456 nan 8.250 nan 0.000 0.472 200 T N -2.494 112.128 114.554 0.114 0.000 3.055 200 T HA 0.003 4.353 4.350 -0.000 0.000 0.265 200 T C 0.835 175.600 174.700 0.109 0.000 1.111 200 T CA 0.121 62.327 62.100 0.176 0.000 1.118 200 T CB 0.186 69.238 68.868 0.306 0.000 0.909 200 T HN 0.144 nan 8.240 nan 0.000 0.501 201 S N 0.594 116.347 115.700 0.088 0.000 2.536 201 S HA 0.474 4.944 4.470 -0.000 0.000 0.287 201 S C 1.208 175.823 174.600 0.026 0.000 1.101 201 S CA -0.220 58.010 58.200 0.050 0.000 0.950 201 S CB 1.820 65.046 63.200 0.043 0.000 1.056 201 S HN 0.412 nan 8.310 nan 0.000 0.481 202 T N 0.818 115.382 114.554 0.016 0.000 2.857 202 T HA 0.062 4.412 4.350 -0.000 0.000 0.266 202 T C 0.951 175.652 174.700 0.001 0.000 1.048 202 T CA 0.920 63.024 62.100 0.006 0.000 1.139 202 T CB -0.523 68.348 68.868 0.005 0.000 0.874 202 T HN 0.694 nan 8.240 nan 0.000 0.455 203 S N 2.070 117.771 115.700 0.002 0.000 2.578 203 S HA 0.612 5.082 4.470 -0.000 0.000 0.283 203 S C -3.061 171.534 174.600 -0.008 0.000 1.195 203 S CA -1.771 56.425 58.200 -0.005 0.000 1.050 203 S CB 1.097 64.293 63.200 -0.006 0.000 1.012 203 S HN 0.068 nan 8.310 nan 0.000 0.511 204 P HA 0.213 nan 4.420 nan 0.000 0.268 204 P C -0.681 176.598 177.300 -0.035 0.000 1.205 204 P CA -0.154 62.929 63.100 -0.028 0.000 0.771 204 P CB 0.186 31.863 31.700 -0.038 0.000 0.858 205 I N 2.845 123.388 120.570 -0.046 0.000 2.379 205 I HA 0.140 4.310 4.170 -0.000 0.000 0.290 205 I C 0.425 176.496 176.117 -0.076 0.000 1.063 205 I CA -0.245 61.022 61.300 -0.056 0.000 1.351 205 I CB 0.609 38.568 38.000 -0.067 0.000 1.410 205 I HN 0.078 nan 8.210 nan 0.000 0.505 206 V N 7.732 127.608 119.914 -0.063 0.000 2.409 206 V HA 0.486 4.605 4.120 -0.000 0.000 0.291 206 V C -0.605 175.453 176.094 -0.060 0.000 1.020 206 V CA -0.444 61.813 62.300 -0.072 0.000 0.848 206 V CB 1.589 33.378 31.823 -0.056 0.000 0.990 206 V HN 0.566 nan 8.190 nan 0.000 0.430 207 K N 3.873 124.227 120.400 -0.076 0.000 2.221 207 K HA 0.819 5.139 4.320 -0.000 0.000 0.258 207 K C -0.696 175.896 176.600 -0.012 0.000 0.944 207 K CA -0.135 56.126 56.287 -0.043 0.000 0.823 207 K CB 1.869 34.332 32.500 -0.062 0.000 1.113 207 K HN 0.809 nan 8.250 nan 0.000 0.431 208 S N 2.382 118.110 115.700 0.046 0.000 2.550 208 S HA 0.812 5.282 4.470 -0.000 0.000 0.270 208 S C -1.879 172.830 174.600 0.180 0.000 1.145 208 S CA -0.844 57.391 58.200 0.058 0.000 0.852 208 S CB 0.340 63.538 63.200 -0.004 0.000 1.119 208 S HN 0.424 nan 8.310 nan 0.000 0.465 209 F N 1.378 121.397 119.950 0.115 0.000 2.613 209 F HA 0.735 5.262 4.527 0.000 0.000 0.310 209 F C -1.029 174.868 175.800 0.162 0.000 1.085 209 F CA -0.975 57.093 58.000 0.113 0.000 0.945 209 F CB 1.121 40.182 39.000 0.103 0.000 1.298 209 F HN 0.382 nan 8.300 nan 0.000 0.455 210 N N 2.595 121.467 118.700 0.287 0.000 2.417 210 N HA 0.344 5.083 4.740 -0.000 0.000 0.274 210 N C 0.680 176.376 175.510 0.309 0.000 0.987 210 N CA -0.655 52.508 53.050 0.189 0.000 0.912 210 N CB 2.265 40.812 38.487 0.099 0.000 1.177 210 N HN 0.716 nan 8.380 nan 0.000 0.490 211 R N 1.275 121.955 120.500 0.299 0.000 2.119 211 R HA -0.185 4.155 4.340 -0.000 0.000 0.246 211 R C 0.805 177.192 176.300 0.145 0.000 1.146 211 R CA 1.621 57.865 56.100 0.240 0.000 0.962 211 R CB -0.114 30.227 30.300 0.068 0.000 0.863 211 R HN 0.609 nan 8.270 nan 0.000 0.442 212 N N 0.410 119.168 118.700 0.098 0.000 2.421 212 N HA -0.080 4.660 4.740 -0.000 0.000 0.201 212 N C 0.299 175.849 175.510 0.067 0.000 1.198 212 N CA 0.643 53.731 53.050 0.064 0.000 0.838 212 N CB 0.238 38.747 38.487 0.037 0.000 1.011 212 N HN 0.392 nan 8.380 nan 0.000 0.463 213 E N -0.824 119.433 120.200 0.095 0.000 2.474 213 E HA 0.167 4.517 4.350 -0.000 0.000 0.215 213 E C 0.138 176.782 176.600 0.074 0.000 0.867 213 E CA -0.318 56.130 56.400 0.081 0.000 1.135 213 E CB 0.378 30.134 29.700 0.093 0.000 1.147 213 E HN 0.206 nan 8.360 nan 0.000 0.534 214 C N 0.000 119.354 119.300 0.090 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.050 59.018 0.054 0.000 1.963 214 C CB 0.000 27.771 27.740 0.052 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568