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 3dln_1_A DATA FIRST_RESID 4 DATA SEQUENCE RTIVVTTILE SPYVMYKKNH EQLEGNERYE GYCVDLAYEI AKHVRIKYKL DATA SEQUENCE SIVGDGKYGA RDPETKIWNG MVGELVYGRA DIAVAPLTIT LVREEVIDFS DATA SEQUENCE KPFMSLGISI MIKKGTPIES AEDLAKQTEI AYGTLDSGST KEFFRRSKIA DATA SEQUENCE VYEKMWSYMK SAEPSVFTKT TADGVARVRK SKGKFAFLLE STMNEYIEQR DATA SEQUENCE KPcDTMKVGG NLDSKGYGVA TPKGSALGTP VNLAVLKLSE QGILDKLKNK DATA SEQUENCE WWYDKGEc 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 4 R HA 0.000 nan 4.340 nan 0.000 0.208 4 R C 0.000 176.313 176.300 0.022 0.000 0.893 4 R CA 0.000 56.108 56.100 0.014 0.000 0.921 4 R CB 0.000 30.307 30.300 0.011 0.000 0.687 5 T N 5.072 119.639 114.554 0.022 0.000 2.769 5 T HA 0.368 4.720 4.350 0.003 0.000 0.293 5 T C 0.825 175.550 174.700 0.041 0.000 0.931 5 T CA -0.064 62.055 62.100 0.032 0.000 1.139 5 T CB 0.039 68.915 68.868 0.015 0.000 0.881 5 T HN 0.215 nan 8.240 nan 0.000 0.532 6 I N 1.080 121.690 120.570 0.067 0.000 2.532 6 I HA 0.578 4.750 4.170 0.003 0.000 0.292 6 I C -0.239 175.923 176.117 0.075 0.000 1.014 6 I CA -0.997 60.338 61.300 0.058 0.000 1.340 6 I CB 0.846 38.876 38.000 0.050 0.000 1.422 6 I HN 0.167 nan 8.210 nan 0.000 0.528 7 V N 6.643 126.583 119.914 0.043 0.000 2.432 7 V HA 0.204 4.326 4.120 0.003 0.000 0.271 7 V C 0.249 176.362 176.094 0.032 0.000 1.046 7 V CA -0.466 61.858 62.300 0.040 0.000 0.945 7 V CB 1.153 32.988 31.823 0.019 0.000 0.992 7 V HN 0.584 nan 8.190 nan 0.000 0.471 8 V N 4.606 124.552 119.914 0.053 0.000 2.294 8 V HA 0.255 4.377 4.120 0.003 0.000 0.272 8 V C 0.521 176.602 176.094 -0.022 0.000 1.027 8 V CA -0.238 62.074 62.300 0.020 0.000 0.823 8 V CB 1.414 33.278 31.823 0.068 0.000 1.030 8 V HN 0.950 nan 8.190 nan 0.000 0.457 9 T N 3.878 118.401 114.554 -0.050 0.000 2.907 9 T HA 0.514 4.866 4.350 0.003 0.000 0.298 9 T C 0.012 174.644 174.700 -0.114 0.000 1.017 9 T CA 0.441 62.494 62.100 -0.078 0.000 1.118 9 T CB 1.188 70.013 68.868 -0.071 0.000 0.948 9 T HN 0.897 nan 8.240 nan 0.000 0.531 10 T N 3.158 117.616 114.554 -0.160 0.000 2.645 10 T HA 0.652 5.003 4.350 0.003 0.000 0.300 10 T C -1.808 172.738 174.700 -0.258 0.000 1.210 10 T CA -0.703 61.275 62.100 -0.202 0.000 1.034 10 T CB 0.963 69.705 68.868 -0.211 0.000 1.537 10 T HN 0.697 nan 8.240 nan 0.000 0.492 11 I N 1.244 121.638 120.570 -0.292 0.000 2.722 11 I HA 0.516 4.688 4.170 0.003 0.000 0.295 11 I C -1.214 174.740 176.117 -0.271 0.000 1.161 11 I CA -1.272 59.838 61.300 -0.316 0.000 1.032 11 I CB 1.817 39.533 38.000 -0.472 0.000 1.244 11 I HN 0.598 nan 8.210 nan 0.000 0.421 12 L N 6.034 127.109 121.223 -0.246 0.000 2.454 12 L HA 0.261 4.603 4.340 0.003 0.000 0.284 12 L C -0.593 176.213 176.870 -0.107 0.000 1.139 12 L CA 0.398 55.108 54.840 -0.217 0.000 0.911 12 L CB -0.246 41.678 42.059 -0.225 0.000 1.262 12 L HN 0.470 nan 8.230 nan 0.000 0.453 13 E N 2.045 122.208 120.200 -0.062 0.000 2.281 13 E HA 0.294 4.646 4.350 0.003 0.000 0.266 13 E C -1.051 175.580 176.600 0.052 0.000 0.893 13 E CA -0.405 56.031 56.400 0.060 0.000 0.798 13 E CB 1.491 31.274 29.700 0.139 0.000 1.245 13 E HN 0.319 nan 8.360 nan 0.000 0.410 14 S N 5.712 121.387 115.700 -0.041 0.000 2.565 14 S HA 0.275 4.746 4.470 0.003 0.000 0.276 14 S C -1.869 172.290 174.600 -0.734 0.000 1.326 14 S CA -0.843 57.168 58.200 -0.314 0.000 1.045 14 S CB 1.006 64.119 63.200 -0.145 0.000 0.918 14 S HN 0.541 nan 8.310 nan 0.000 0.505 15 P HA 0.192 nan 4.420 nan 0.000 0.259 15 P C -0.075 176.687 177.300 -0.897 0.000 1.530 15 P CA -0.058 62.342 63.100 -1.167 0.000 1.022 15 P CB -0.022 30.777 31.700 -1.501 0.000 1.514 16 Y N 0.224 120.253 120.300 -0.451 0.000 2.133 16 Y HA -0.021 4.532 4.550 0.004 0.000 0.287 16 Y C 1.436 177.140 175.900 -0.327 0.000 1.134 16 Y CA 1.047 58.992 58.100 -0.259 0.000 1.133 16 Y CB -0.421 37.972 38.460 -0.113 0.000 0.987 16 Y HN -0.249 nan 8.280 nan 0.000 0.502 17 V N 1.378 121.206 119.914 -0.143 0.000 2.612 17 V HA 0.373 4.495 4.120 0.003 0.000 0.301 17 V C -0.624 175.336 176.094 -0.224 0.000 1.059 17 V CA -0.894 61.273 62.300 -0.221 0.000 0.886 17 V CB 1.576 33.245 31.823 -0.256 0.000 1.007 17 V HN 0.111 nan 8.190 nan 0.000 0.426 18 M N 3.382 122.869 119.600 -0.188 0.000 2.593 18 M HA 0.602 5.084 4.480 0.003 0.000 0.290 18 M C -1.495 174.782 176.300 -0.037 0.000 1.244 18 M CA -0.775 54.445 55.300 -0.133 0.000 0.857 18 M CB 2.691 35.243 32.600 -0.080 0.000 1.738 18 M HN 0.440 nan 8.290 nan 0.000 0.461 19 Y N 1.689 121.983 120.300 -0.011 0.000 2.425 19 Y HA 0.214 4.766 4.550 0.003 0.000 0.331 19 Y C 0.584 176.473 175.900 -0.018 0.000 1.157 19 Y CA 0.177 58.202 58.100 -0.125 0.000 1.372 19 Y CB 0.427 38.554 38.460 -0.555 0.000 1.253 19 Y HN 0.401 nan 8.280 nan 0.000 0.536 20 K N 2.383 122.907 120.400 0.207 0.000 2.219 20 K HA 0.002 4.324 4.320 0.003 0.000 0.258 20 K C 1.366 178.094 176.600 0.214 0.000 1.008 20 K CA -0.463 55.931 56.287 0.179 0.000 0.928 20 K CB 0.724 33.303 32.500 0.132 0.000 0.983 20 K HN 0.663 nan 8.250 nan 0.000 0.484 21 K N 1.819 122.313 120.400 0.156 0.000 2.097 21 K HA -0.262 4.060 4.320 0.003 0.000 0.214 21 K C 0.657 177.322 176.600 0.109 0.000 1.052 21 K CA 2.349 58.714 56.287 0.130 0.000 0.932 21 K CB -0.137 32.412 32.500 0.082 0.000 0.716 21 K HN 0.731 nan 8.250 nan 0.000 0.455 22 N N -0.840 117.900 118.700 0.066 0.000 2.538 22 N HA 0.031 4.773 4.740 0.003 0.000 0.291 22 N C 0.681 176.152 175.510 -0.065 0.000 1.323 22 N CA -0.169 52.866 53.050 -0.026 0.000 0.934 22 N CB 0.125 38.596 38.487 -0.026 0.000 1.255 22 N HN 0.363 nan 8.380 nan 0.000 0.509 23 H N -0.116 118.924 119.070 -0.050 0.000 2.422 23 H HA -0.053 4.505 4.556 0.003 0.000 0.298 23 H C 1.264 176.519 175.328 -0.122 0.000 1.098 23 H CA 1.237 57.235 56.048 -0.084 0.000 1.315 23 H CB -0.055 29.672 29.762 -0.059 0.000 1.382 23 H HN 0.351 nan 8.280 nan 0.000 0.523 24 E N 0.296 120.019 120.200 -0.794 0.000 2.333 24 E HA -0.148 4.204 4.350 0.003 0.000 0.198 24 E C 1.579 178.038 176.600 -0.234 0.000 1.007 24 E CA 0.894 56.992 56.400 -0.502 0.000 0.845 24 E CB 0.047 29.435 29.700 -0.521 0.000 0.766 24 E HN 0.740 nan 8.360 nan 0.000 0.507 25 Q N -0.314 119.376 119.800 -0.184 0.000 2.319 25 Q HA 0.177 4.519 4.340 0.003 0.000 0.202 25 Q C 0.231 176.187 176.000 -0.074 0.000 0.896 25 Q CA 0.042 55.781 55.803 -0.106 0.000 0.942 25 Q CB 0.674 29.361 28.738 -0.085 0.000 1.083 25 Q HN 0.169 nan 8.270 nan 0.000 0.510 26 L N -0.264 120.914 121.223 -0.074 0.000 2.271 26 L HA 0.521 4.863 4.340 0.003 0.000 0.265 26 L C -0.161 176.678 176.870 -0.053 0.000 1.013 26 L CA -0.882 53.927 54.840 -0.052 0.000 0.820 26 L CB 1.747 43.781 42.059 -0.042 0.000 1.352 26 L HN -0.068 nan 8.230 nan 0.000 0.443 27 E N -1.008 119.164 120.200 -0.046 0.000 2.416 27 E HA 0.533 4.885 4.350 0.003 0.000 0.273 27 E C -0.284 176.294 176.600 -0.037 0.000 0.935 27 E CA -0.298 56.079 56.400 -0.037 0.000 0.784 27 E CB 2.190 31.876 29.700 -0.023 0.000 1.301 27 E HN 0.767 nan 8.360 nan 0.000 0.454 28 G N 1.704 110.496 108.800 -0.013 0.000 2.594 28 G HA2 -0.378 3.584 3.960 0.003 0.000 0.297 28 G HA3 -0.378 3.584 3.960 0.003 0.000 0.297 28 G C 0.562 175.479 174.900 0.028 0.000 1.273 28 G CA 0.555 45.663 45.100 0.014 0.000 0.974 28 G HN 0.622 nan 8.290 nan 0.000 0.552 29 N N 1.370 120.094 118.700 0.040 0.000 2.289 29 N HA -0.051 4.691 4.740 0.003 0.000 0.184 29 N C 1.876 177.424 175.510 0.063 0.000 1.016 29 N CA 1.501 54.616 53.050 0.109 0.000 0.872 29 N CB -0.245 38.250 38.487 0.014 0.000 0.973 29 N HN 0.594 nan 8.380 nan 0.000 0.433 30 E N 0.715 120.908 120.200 -0.011 0.000 2.409 30 E HA -0.076 4.276 4.350 0.003 0.000 0.198 30 E C 1.554 178.109 176.600 -0.075 0.000 1.024 30 E CA 0.292 56.678 56.400 -0.023 0.000 0.861 30 E CB -0.105 29.581 29.700 -0.024 0.000 0.788 30 E HN 0.452 nan 8.360 nan 0.000 0.521 31 R N -0.406 119.954 120.500 -0.233 0.000 2.193 31 R HA -0.012 4.330 4.340 0.003 0.000 0.213 31 R C 0.214 176.255 176.300 -0.431 0.000 1.055 31 R CA 0.621 56.490 56.100 -0.385 0.000 0.995 31 R CB 0.122 30.012 30.300 -0.682 0.000 0.893 31 R HN 0.130 nan 8.270 nan 0.000 0.459 32 Y N 0.253 120.591 120.300 0.064 0.000 2.587 32 Y HA 0.352 4.904 4.550 0.004 0.000 0.337 32 Y C 0.053 175.946 175.900 -0.012 0.000 1.065 32 Y CA -1.515 56.578 58.100 -0.012 0.000 1.126 32 Y CB 1.262 39.672 38.460 -0.085 0.000 1.279 32 Y HN -0.027 nan 8.280 nan 0.000 0.489 33 E N -0.113 120.150 120.200 0.104 0.000 2.412 33 E HA 0.794 5.146 4.350 0.003 0.000 0.279 33 E C -0.793 175.603 176.600 -0.341 0.000 0.984 33 E CA -1.139 55.264 56.400 0.006 0.000 0.788 33 E CB 2.511 32.309 29.700 0.163 0.000 1.277 33 E HN 0.974 nan 8.360 nan 0.000 0.455 34 G N 0.214 108.521 108.800 -0.823 0.000 2.369 34 G HA2 -0.110 3.852 3.960 0.003 0.000 0.307 34 G HA3 -0.110 3.852 3.960 0.003 0.000 0.307 34 G C -0.600 173.490 174.900 -1.349 0.000 1.327 34 G CA -0.318 43.789 45.100 -1.656 0.000 0.963 34 G HN 0.624 nan 8.290 nan 0.000 0.590 35 Y N -0.091 119.332 120.300 -1.462 0.000 2.114 35 Y HA -0.157 4.394 4.550 0.003 0.000 0.282 35 Y C 2.954 178.757 175.900 -0.161 0.000 1.165 35 Y CA 3.155 60.938 58.100 -0.529 0.000 1.148 35 Y CB -0.387 38.030 38.460 -0.071 0.000 0.972 35 Y HN 0.546 nan 8.280 nan 0.000 0.504 36 C N -1.107 118.251 119.300 0.096 0.000 2.468 36 C HA -0.041 4.420 4.460 0.003 0.000 0.277 36 C C 2.751 177.688 174.990 -0.089 0.000 1.400 36 C CA 0.736 59.770 59.018 0.026 0.000 1.770 36 C CB -1.098 26.697 27.740 0.091 0.000 1.905 36 C HN 0.501 nan 8.230 nan 0.000 0.519 37 V N 1.126 120.974 119.914 -0.111 0.000 2.358 37 V HA -0.163 3.959 4.120 0.003 0.000 0.246 37 V C 2.075 178.186 176.094 0.027 0.000 1.047 37 V CA 2.098 64.382 62.300 -0.027 0.000 1.035 37 V CB -0.572 31.236 31.823 -0.026 0.000 0.658 37 V HN 0.448 nan 8.190 nan 0.000 0.452 38 D N -0.105 120.288 120.400 -0.012 0.000 2.117 38 D HA -0.115 4.527 4.640 0.003 0.000 0.198 38 D C 1.941 178.250 176.300 0.015 0.000 0.982 38 D CA 0.936 54.975 54.000 0.066 0.000 0.828 38 D CB -0.279 40.599 40.800 0.131 0.000 0.967 38 D HN 0.318 nan 8.370 nan 0.000 0.464 39 L N 1.073 122.196 121.223 -0.168 0.000 2.046 39 L HA -0.085 4.257 4.340 0.003 0.000 0.208 39 L C 2.089 178.855 176.870 -0.173 0.000 1.077 39 L CA 1.791 56.489 54.840 -0.236 0.000 0.747 39 L CB -0.859 40.955 42.059 -0.407 0.000 0.896 39 L HN -0.023 nan 8.230 nan 0.000 0.432 40 A N -1.376 121.348 122.820 -0.161 0.000 1.902 40 A HA -0.297 4.025 4.320 0.003 0.000 0.217 40 A C 2.316 179.706 177.584 -0.323 0.000 1.181 40 A CA 1.851 53.728 52.037 -0.268 0.000 0.623 40 A CB -1.245 17.623 19.000 -0.220 0.000 0.818 40 A HN 0.659 nan 8.150 nan 0.000 0.443 41 Y N 0.870 121.069 120.300 -0.169 0.000 2.128 41 Y HA -0.213 4.339 4.550 0.003 0.000 0.284 41 Y C 2.340 178.204 175.900 -0.059 0.000 1.154 41 Y CA 2.234 60.319 58.100 -0.026 0.000 1.149 41 Y CB -0.120 38.396 38.460 0.093 0.000 0.976 41 Y HN 0.336 nan 8.280 nan 0.000 0.505 42 E N 0.450 120.624 120.200 -0.044 0.000 2.077 42 E HA -0.193 4.159 4.350 0.003 0.000 0.193 42 E C 2.392 178.936 176.600 -0.093 0.000 0.989 42 E CA 1.682 58.029 56.400 -0.089 0.000 0.800 42 E CB -0.449 29.273 29.700 0.037 0.000 0.746 42 E HN 0.617 nan 8.360 nan 0.000 0.452 43 I N 1.209 121.703 120.570 -0.127 0.000 2.179 43 I HA -0.251 3.921 4.170 0.003 0.000 0.242 43 I C 2.526 178.556 176.117 -0.144 0.000 1.088 43 I CA 1.100 62.332 61.300 -0.114 0.000 1.357 43 I CB -0.367 37.534 38.000 -0.165 0.000 1.051 43 I HN -0.004 nan 8.210 nan 0.000 0.409 44 A N 0.738 123.392 122.820 -0.277 0.000 1.940 44 A HA -0.280 4.042 4.320 0.003 0.000 0.219 44 A C 2.379 179.862 177.584 -0.168 0.000 1.176 44 A CA 2.042 53.928 52.037 -0.252 0.000 0.631 44 A CB -0.564 18.196 19.000 -0.400 0.000 0.814 44 A HN 0.409 nan 8.150 nan 0.000 0.446 45 K N -1.418 118.829 120.400 -0.254 0.000 2.097 45 K HA -0.203 4.119 4.320 0.003 0.000 0.206 45 K C 1.936 178.407 176.600 -0.215 0.000 1.049 45 K CA 1.542 57.661 56.287 -0.280 0.000 0.933 45 K CB -0.294 31.946 32.500 -0.433 0.000 0.717 45 K HN 0.643 nan 8.250 nan 0.000 0.442 46 H N -0.562 118.429 119.070 -0.131 0.000 2.436 46 H HA -0.000 4.558 4.556 0.003 0.000 0.294 46 H C 1.917 177.203 175.328 -0.070 0.000 1.048 46 H CA 1.348 57.345 56.048 -0.085 0.000 1.353 46 H CB 0.497 30.215 29.762 -0.073 0.000 1.414 46 H HN 0.041 nan 8.280 nan 0.000 0.536 47 V N 0.468 120.404 119.914 0.037 0.000 3.306 47 V HA -0.049 4.073 4.120 0.003 0.000 0.264 47 V C 0.599 176.686 176.094 -0.012 0.000 1.149 47 V CA 0.369 62.671 62.300 0.003 0.000 1.143 47 V CB -0.449 31.359 31.823 -0.025 0.000 0.767 47 V HN 0.444 nan 8.190 nan 0.000 0.476 48 R N 0.799 121.282 120.500 -0.029 0.000 3.152 48 R HA -0.165 4.177 4.340 0.003 0.000 0.252 48 R C -0.476 175.822 176.300 -0.004 0.000 0.930 48 R CA 0.717 56.802 56.100 -0.025 0.000 0.642 48 R CB -1.695 28.593 30.300 -0.020 0.000 1.205 48 R HN 0.726 nan 8.270 nan 0.000 0.452 49 I N -3.182 117.395 120.570 0.011 0.000 2.865 49 I HA 0.549 4.721 4.170 0.003 0.000 0.302 49 I C -0.424 175.770 176.117 0.129 0.000 1.140 49 I CA -1.420 59.908 61.300 0.048 0.000 1.021 49 I CB 2.432 40.453 38.000 0.034 0.000 1.233 49 I HN -0.084 nan 8.210 nan 0.000 0.427 50 K N 3.219 123.695 120.400 0.126 0.000 2.130 50 K HA 0.587 4.908 4.320 0.003 0.000 0.268 50 K C -1.528 175.199 176.600 0.211 0.000 0.983 50 K CA -0.575 55.797 56.287 0.142 0.000 0.893 50 K CB 1.595 34.122 32.500 0.046 0.000 1.066 50 K HN 0.642 nan 8.250 nan 0.000 0.450 51 Y N -1.009 119.298 120.300 0.011 0.000 2.625 51 Y HA 0.662 5.214 4.550 0.003 0.000 0.338 51 Y C -1.352 174.563 175.900 0.025 0.000 1.123 51 Y CA -1.629 56.477 58.100 0.011 0.000 1.046 51 Y CB 1.300 39.762 38.460 0.003 0.000 1.299 51 Y HN 0.332 nan 8.280 nan 0.000 0.464 52 K N 1.952 122.370 120.400 0.031 0.000 2.507 52 K HA 0.566 4.887 4.320 0.003 0.000 0.252 52 K C -1.892 174.759 176.600 0.085 0.000 0.943 52 K CA -0.499 55.774 56.287 -0.023 0.000 0.808 52 K CB 1.285 33.782 32.500 -0.004 0.000 1.142 52 K HN 0.862 nan 8.250 nan 0.000 0.426 53 L N 2.399 123.679 121.223 0.096 0.000 2.380 53 L HA 0.367 4.709 4.340 0.003 0.000 0.273 53 L C 0.022 176.901 176.870 0.014 0.000 1.138 53 L CA -0.337 54.542 54.840 0.066 0.000 0.832 53 L CB 1.438 43.523 42.059 0.044 0.000 1.124 53 L HN 0.630 nan 8.230 nan 0.000 0.454 54 S N 4.113 119.780 115.700 -0.054 0.000 2.779 54 S HA 0.456 4.928 4.470 0.003 0.000 0.293 54 S C -0.446 174.078 174.600 -0.126 0.000 1.150 54 S CA -0.787 57.382 58.200 -0.051 0.000 1.057 54 S CB 0.526 63.717 63.200 -0.014 0.000 1.021 54 S HN 0.338 nan 8.310 nan 0.000 0.485 55 I N 4.664 125.141 120.570 -0.156 0.000 2.517 55 I HA 0.112 4.283 4.170 0.003 0.000 0.285 55 I C 1.010 177.064 176.117 -0.105 0.000 1.106 55 I CA -0.098 61.088 61.300 -0.190 0.000 1.402 55 I CB 0.681 38.571 38.000 -0.184 0.000 1.399 55 I HN 0.486 nan 8.210 nan 0.000 0.535 56 V N 8.138 127.979 119.914 -0.122 0.000 2.584 56 V HA 0.021 4.143 4.120 0.003 0.000 0.303 56 V C 1.672 177.736 176.094 -0.049 0.000 1.035 56 V CA 0.894 63.146 62.300 -0.081 0.000 1.172 56 V CB 0.917 32.676 31.823 -0.107 0.000 0.896 56 V HN 1.038 nan 8.190 nan 0.000 0.486 57 G N 5.186 113.976 108.800 -0.017 0.000 2.476 57 G HA2 -0.282 3.680 3.960 0.003 0.000 0.218 57 G HA3 -0.282 3.680 3.960 0.003 0.000 0.218 57 G C 0.897 175.800 174.900 0.004 0.000 1.164 57 G CA 1.017 46.118 45.100 0.002 0.000 0.768 57 G HN 1.026 nan 8.290 nan 0.000 0.560 58 D N -0.554 119.849 120.400 0.005 0.000 2.340 58 D HA 0.223 4.865 4.640 0.003 0.000 0.220 58 D C 1.712 178.015 176.300 0.004 0.000 1.039 58 D CA 0.555 54.564 54.000 0.014 0.000 0.866 58 D CB -0.737 40.080 40.800 0.028 0.000 0.913 58 D HN 0.532 nan 8.370 nan 0.000 0.523 59 G N 0.275 109.058 108.800 -0.028 0.000 2.225 59 G HA2 -0.340 3.622 3.960 0.003 0.000 0.267 59 G HA3 -0.340 3.622 3.960 0.003 0.000 0.267 59 G C 0.015 174.878 174.900 -0.062 0.000 1.024 59 G CA 0.576 45.642 45.100 -0.056 0.000 0.784 59 G HN 0.503 nan 8.290 nan 0.000 0.507 60 K N -1.761 118.607 120.400 -0.053 0.000 2.221 60 K HA 0.597 4.919 4.320 0.003 0.000 0.243 60 K C 0.583 177.139 176.600 -0.074 0.000 0.968 60 K CA -1.085 55.206 56.287 0.006 0.000 0.846 60 K CB 1.196 33.746 32.500 0.082 0.000 1.141 60 K HN -0.003 nan 8.250 nan 0.000 0.434 61 Y N 0.443 120.770 120.300 0.045 0.000 2.176 61 Y HA 0.086 4.638 4.550 0.002 0.000 0.291 61 Y C 1.135 177.085 175.900 0.083 0.000 1.122 61 Y CA 1.088 59.211 58.100 0.040 0.000 1.128 61 Y CB 0.513 38.993 38.460 0.033 0.000 1.005 61 Y HN 0.791 nan 8.280 nan 0.000 0.509 62 G N -0.806 108.167 108.800 0.287 0.000 2.026 62 G HA2 0.504 4.466 3.960 0.003 0.000 0.208 62 G HA3 0.504 4.466 3.960 0.003 0.000 0.208 62 G C -1.812 173.304 174.900 0.360 0.000 1.640 62 G CA -0.377 44.907 45.100 0.307 0.000 0.946 62 G HN 0.432 nan 8.290 nan 0.000 0.709 63 A N 2.346 125.356 122.820 0.318 0.000 2.574 63 A HA 0.915 5.237 4.320 0.003 0.000 0.297 63 A C -0.426 177.020 177.584 -0.230 0.000 1.062 63 A CA -0.770 51.324 52.037 0.096 0.000 0.686 63 A CB 1.808 20.826 19.000 0.031 0.000 1.285 63 A HN 1.025 nan 8.150 nan 0.000 0.403 64 R N 1.360 121.394 120.500 -0.777 0.000 2.312 64 R HA 0.274 4.616 4.340 0.003 0.000 0.311 64 R C -1.059 174.966 176.300 -0.459 0.000 1.004 64 R CA -0.491 55.006 56.100 -1.004 0.000 0.902 64 R CB 0.842 30.154 30.300 -1.646 0.000 1.073 64 R HN 0.828 nan 8.270 nan 0.000 0.457 65 D N 6.181 126.399 120.400 -0.303 0.000 2.339 65 D HA 0.045 4.687 4.640 0.003 0.000 0.256 65 D C -1.436 174.767 176.300 -0.162 0.000 1.214 65 D CA -1.703 52.195 54.000 -0.169 0.000 0.877 65 D CB 1.604 42.344 40.800 -0.100 0.000 1.111 65 D HN 0.392 nan 8.370 nan 0.000 0.478 66 P HA -0.171 nan 4.420 nan 0.000 0.221 66 P C 0.847 178.107 177.300 -0.067 0.000 1.145 66 P CA 0.980 64.021 63.100 -0.098 0.000 0.795 66 P CB 0.685 32.343 31.700 -0.070 0.000 0.775 67 E N 0.574 120.739 120.200 -0.058 0.000 2.038 67 E HA -0.080 4.272 4.350 0.003 0.000 0.190 67 E C 2.115 178.693 176.600 -0.036 0.000 0.967 67 E CA 2.006 58.384 56.400 -0.038 0.000 0.816 67 E CB -1.134 28.549 29.700 -0.028 0.000 0.784 67 E HN 0.165 nan 8.360 nan 0.000 0.456 68 T N -1.529 113.001 114.554 -0.040 0.000 3.023 68 T HA 0.035 4.387 4.350 0.003 0.000 0.266 68 T C 0.636 175.319 174.700 -0.028 0.000 1.093 68 T CA 0.801 62.883 62.100 -0.029 0.000 1.129 68 T CB -0.069 68.782 68.868 -0.028 0.000 0.899 68 T HN 0.115 nan 8.240 nan 0.000 0.491 69 K N 0.180 120.540 120.400 -0.067 0.000 3.407 69 K HA -0.118 4.204 4.320 0.003 0.000 0.312 69 K C -0.063 176.497 176.600 -0.068 0.000 1.302 69 K CA 0.501 56.733 56.287 -0.092 0.000 0.931 69 K CB -2.584 29.905 32.500 -0.018 0.000 1.257 69 K HN 0.583 nan 8.250 nan 0.000 0.454 70 I N 0.719 121.271 120.570 -0.029 0.000 2.395 70 I HA 0.118 4.289 4.170 0.003 0.000 0.289 70 I C 0.658 176.826 176.117 0.084 0.000 1.023 70 I CA -0.540 60.830 61.300 0.117 0.000 1.350 70 I CB 0.375 38.406 38.000 0.051 0.000 1.409 70 I HN -0.051 nan 8.210 nan 0.000 0.507 71 W N 6.146 127.620 121.300 0.290 0.000 2.315 71 W HA 0.210 4.869 4.660 -0.002 0.000 0.316 71 W C 0.437 177.081 176.519 0.210 0.000 1.211 71 W CA -0.147 57.308 57.345 0.183 0.000 1.201 71 W CB 0.543 30.042 29.460 0.065 0.000 1.184 71 W HN 0.518 nan 8.180 nan 0.000 0.544 72 N N 1.464 120.361 118.700 0.328 0.000 2.725 72 N HA 0.794 5.535 4.740 0.003 0.000 0.312 72 N C 0.567 176.204 175.510 0.212 0.000 1.295 72 N CA 0.007 53.191 53.050 0.224 0.000 0.914 72 N CB -0.017 38.547 38.487 0.128 0.000 1.177 72 N HN 0.691 nan 8.380 nan 0.000 0.601 73 G N -0.834 108.044 108.800 0.130 0.000 2.641 73 G HA2 -0.308 3.654 3.960 0.003 0.000 0.254 73 G HA3 -0.308 3.654 3.960 0.003 0.000 0.254 73 G C 0.617 175.548 174.900 0.053 0.000 1.315 73 G CA 0.501 45.648 45.100 0.079 0.000 0.907 73 G HN 0.671 nan 8.290 nan 0.000 0.572 74 M N -0.623 118.975 119.600 -0.003 0.000 2.159 74 M HA -0.096 4.386 4.480 0.003 0.000 0.263 74 M C 2.809 179.091 176.300 -0.031 0.000 1.063 74 M CA 2.002 57.281 55.300 -0.036 0.000 1.110 74 M CB -0.593 31.960 32.600 -0.078 0.000 1.374 74 M HN 0.385 nan 8.290 nan 0.000 0.411 75 V N 0.518 120.433 119.914 0.001 0.000 2.332 75 V HA -0.238 3.884 4.120 0.003 0.000 0.248 75 V C 2.593 178.616 176.094 -0.119 0.000 1.055 75 V CA 2.271 64.512 62.300 -0.098 0.000 1.038 75 V CB -1.725 30.066 31.823 -0.053 0.000 0.651 75 V HN 0.648 nan 8.190 nan 0.000 0.450 76 G N -0.523 108.321 108.800 0.073 0.000 2.422 76 G HA2 -0.214 3.748 3.960 0.003 0.000 0.218 76 G HA3 -0.214 3.748 3.960 0.003 0.000 0.218 76 G C 1.446 176.412 174.900 0.111 0.000 1.146 76 G CA 0.627 45.824 45.100 0.162 0.000 0.769 76 G HN 0.488 nan 8.290 nan 0.000 0.547 77 E N 0.404 120.645 120.200 0.068 0.000 2.160 77 E HA -0.059 4.293 4.350 0.003 0.000 0.195 77 E C 2.631 179.217 176.600 -0.023 0.000 0.991 77 E CA 0.521 56.949 56.400 0.046 0.000 0.810 77 E CB -0.247 29.458 29.700 0.007 0.000 0.742 77 E HN 0.470 nan 8.360 nan 0.000 0.466 78 L N -0.043 121.115 121.223 -0.108 0.000 2.068 78 L HA -0.098 4.244 4.340 0.003 0.000 0.204 78 L C 2.532 179.264 176.870 -0.229 0.000 1.076 78 L CA 0.513 55.253 54.840 -0.166 0.000 0.753 78 L CB -0.453 41.471 42.059 -0.225 0.000 0.910 78 L HN -0.045 nan 8.230 nan 0.000 0.439 79 V N -0.907 118.785 119.914 -0.369 0.000 2.392 79 V HA -0.298 3.824 4.120 0.003 0.000 0.249 79 V C 1.733 177.508 176.094 -0.531 0.000 1.059 79 V CA 1.760 63.728 62.300 -0.553 0.000 1.051 79 V CB -0.653 30.655 31.823 -0.858 0.000 0.658 79 V HN 0.376 nan 8.190 nan 0.000 0.455 80 Y N 0.244 120.527 120.300 -0.029 0.000 2.470 80 Y HA 0.464 5.016 4.550 0.003 0.000 0.284 80 Y C 1.823 177.714 175.900 -0.015 0.000 1.188 80 Y CA -0.059 58.038 58.100 -0.006 0.000 1.269 80 Y CB -0.353 38.118 38.460 0.018 0.000 1.094 80 Y HN 0.300 nan 8.280 nan 0.000 0.518 81 G N 0.604 109.421 108.800 0.028 0.000 2.160 81 G HA2 -0.359 3.602 3.960 0.003 0.000 0.251 81 G HA3 -0.359 3.602 3.960 0.003 0.000 0.251 81 G C 1.349 176.266 174.900 0.028 0.000 1.008 81 G CA 0.520 45.629 45.100 0.014 0.000 0.724 81 G HN 0.466 nan 8.290 nan 0.000 0.514 82 R N -0.258 120.268 120.500 0.044 0.000 2.246 82 R HA 0.473 4.815 4.340 0.003 0.000 0.199 82 R C 1.259 177.566 176.300 0.012 0.000 0.984 82 R CA 1.063 57.185 56.100 0.037 0.000 1.015 82 R CB 0.335 30.669 30.300 0.056 0.000 0.930 82 R HN 0.657 nan 8.270 nan 0.000 0.475 83 A N 0.200 123.015 122.820 -0.007 0.000 2.413 83 A HA 0.328 4.650 4.320 0.003 0.000 0.307 83 A C -0.558 177.003 177.584 -0.038 0.000 1.087 83 A CA -0.815 51.208 52.037 -0.022 0.000 0.750 83 A CB 1.572 20.550 19.000 -0.036 0.000 1.296 83 A HN -0.048 nan 8.150 nan 0.000 0.423 84 D N 0.141 120.521 120.400 -0.032 0.000 2.338 84 D HA 0.190 4.832 4.640 0.003 0.000 0.208 84 D C 0.136 176.400 176.300 -0.061 0.000 0.997 84 D CA 1.126 55.102 54.000 -0.040 0.000 0.880 84 D CB 0.737 41.525 40.800 -0.019 0.000 0.980 84 D HN 0.504 nan 8.370 nan 0.000 0.509 85 I N -0.426 120.107 120.570 -0.062 0.000 2.908 85 I HA 0.451 4.623 4.170 0.003 0.000 0.300 85 I C -2.089 173.980 176.117 -0.080 0.000 1.385 85 I CA -0.843 60.409 61.300 -0.080 0.000 1.004 85 I CB 2.262 40.217 38.000 -0.075 0.000 1.309 85 I HN -0.202 nan 8.210 nan 0.000 0.449 86 A N 6.201 128.967 122.820 -0.090 0.000 2.319 86 A HA 0.726 5.048 4.320 0.003 0.000 0.310 86 A C -1.517 176.036 177.584 -0.052 0.000 1.152 86 A CA -0.438 51.552 52.037 -0.078 0.000 0.783 86 A CB 1.384 20.333 19.000 -0.085 0.000 1.184 86 A HN 0.399 nan 8.150 nan 0.000 0.474 87 V N 2.297 122.169 119.914 -0.070 0.000 2.284 87 V HA 0.737 4.859 4.120 0.003 0.000 0.274 87 V C 0.312 176.366 176.094 -0.067 0.000 1.023 87 V CA 0.537 62.788 62.300 -0.082 0.000 0.808 87 V CB 0.230 31.969 31.823 -0.140 0.000 1.035 87 V HN 1.427 nan 8.190 nan 0.000 0.445 88 A N 6.426 129.247 122.820 0.002 0.000 2.540 88 A HA 0.850 5.172 4.320 0.003 0.000 0.291 88 A C -3.015 174.537 177.584 -0.054 0.000 1.083 88 A CA -1.018 50.988 52.037 -0.053 0.000 0.650 88 A CB 1.622 20.545 19.000 -0.129 0.000 1.292 88 A HN 0.393 nan 8.150 nan 0.000 0.435 89 P HA 0.282 nan 4.420 nan 0.000 0.230 89 P C -0.836 175.980 177.300 -0.808 0.000 1.791 89 P CA 0.167 62.536 63.100 -1.219 0.000 1.020 89 P CB -0.371 30.235 31.700 -1.824 0.000 1.977 90 L N 2.224 123.305 121.223 -0.237 0.000 2.260 90 L HA 0.322 4.663 4.340 0.003 0.000 0.289 90 L C 0.108 177.050 176.870 0.120 0.000 1.057 90 L CA 0.119 55.013 54.840 0.090 0.000 0.811 90 L CB 0.768 42.989 42.059 0.271 0.000 1.184 90 L HN -0.032 nan 8.230 nan 0.000 0.429 91 T N 6.407 121.012 114.554 0.086 0.000 2.870 91 T HA 0.308 4.660 4.350 0.003 0.000 0.300 91 T C 0.551 175.098 174.700 -0.255 0.000 0.989 91 T CA 0.058 62.173 62.100 0.026 0.000 1.139 91 T CB 0.015 68.880 68.868 -0.004 0.000 0.920 91 T HN 0.405 nan 8.240 nan 0.000 0.537 92 I N 4.562 124.821 120.570 -0.520 0.000 2.421 92 I HA 0.188 4.359 4.170 0.003 0.000 0.291 92 I C 1.160 177.010 176.117 -0.446 0.000 1.089 92 I CA -0.075 60.652 61.300 -0.956 0.000 1.354 92 I CB 0.021 37.551 38.000 -0.784 0.000 1.413 92 I HN 0.705 nan 8.210 nan 0.000 0.513 93 T N 2.764 117.138 114.554 -0.300 0.000 2.916 93 T HA 0.340 4.692 4.350 0.003 0.000 0.292 93 T C 0.530 175.220 174.700 -0.018 0.000 1.064 93 T CA -0.896 61.147 62.100 -0.096 0.000 1.011 93 T CB 1.910 70.774 68.868 -0.007 0.000 1.152 93 T HN 0.357 nan 8.240 nan 0.000 0.510 94 L N 2.550 123.774 121.223 0.001 0.000 1.989 94 L HA -0.023 4.319 4.340 0.003 0.000 0.211 94 L C 2.710 179.625 176.870 0.076 0.000 1.071 94 L CA 2.617 57.473 54.840 0.027 0.000 0.749 94 L CB -1.047 41.020 42.059 0.013 0.000 0.890 94 L HN 0.786 nan 8.230 nan 0.000 0.431 95 V N -2.203 117.777 119.914 0.110 0.000 2.392 95 V HA -0.258 3.864 4.120 0.003 0.000 0.249 95 V C 2.579 178.804 176.094 0.220 0.000 1.059 95 V CA 2.024 64.443 62.300 0.199 0.000 1.051 95 V CB -1.136 30.842 31.823 0.258 0.000 0.658 95 V HN 0.484 nan 8.190 nan 0.000 0.455 96 R N 0.271 120.880 120.500 0.182 0.000 2.073 96 R HA -0.079 4.263 4.340 0.003 0.000 0.229 96 R C 2.416 178.761 176.300 0.076 0.000 1.120 96 R CA 1.474 57.620 56.100 0.077 0.000 0.967 96 R CB -0.380 30.097 30.300 0.295 0.000 0.862 96 R HN 0.574 nan 8.270 nan 0.000 0.436 97 E N 1.292 121.609 120.200 0.196 0.000 2.267 97 E HA -0.189 4.163 4.350 0.003 0.000 0.197 97 E C 1.251 177.874 176.600 0.037 0.000 0.998 97 E CA 1.285 57.785 56.400 0.166 0.000 0.830 97 E CB 0.090 29.873 29.700 0.138 0.000 0.751 97 E HN 0.324 nan 8.360 nan 0.000 0.491 98 E N -0.929 119.285 120.200 0.023 0.000 2.274 98 E HA -0.098 4.254 4.350 0.003 0.000 0.194 98 E C 1.682 178.245 176.600 -0.061 0.000 0.996 98 E CA 1.210 57.614 56.400 0.006 0.000 0.840 98 E CB 0.338 30.073 29.700 0.059 0.000 0.772 98 E HN 0.376 nan 8.360 nan 0.000 0.491 99 V N -1.819 117.990 119.914 -0.174 0.000 3.612 99 V HA 0.281 4.402 4.120 0.003 0.000 0.268 99 V C 0.666 176.549 176.094 -0.351 0.000 1.365 99 V CA -0.330 61.788 62.300 -0.302 0.000 1.044 99 V CB -0.229 31.259 31.823 -0.558 0.000 0.820 99 V HN 0.108 nan 8.190 nan 0.000 0.444 100 I N -3.018 117.350 120.570 -0.336 0.000 3.264 100 I HA 0.763 4.934 4.170 0.003 0.000 0.315 100 I C -1.493 174.438 176.117 -0.309 0.000 1.154 100 I CA -0.845 60.233 61.300 -0.369 0.000 0.962 100 I CB 2.064 39.751 38.000 -0.520 0.000 1.265 100 I HN -0.203 nan 8.210 nan 0.000 0.463 101 D N 1.187 121.391 120.400 -0.327 0.000 2.217 101 D HA 0.611 5.253 4.640 0.003 0.000 0.248 101 D C -1.436 174.670 176.300 -0.324 0.000 1.008 101 D CA 0.208 54.084 54.000 -0.206 0.000 0.914 101 D CB 2.051 42.779 40.800 -0.120 0.000 1.182 101 D HN 0.311 nan 8.370 nan 0.000 0.451 102 F N 0.268 120.200 119.950 -0.030 0.000 2.556 102 F HA 0.239 4.766 4.527 0.001 0.000 0.314 102 F C 0.832 176.637 175.800 0.009 0.000 1.106 102 F CA -0.816 57.181 58.000 -0.005 0.000 0.911 102 F CB 1.654 40.651 39.000 -0.005 0.000 1.190 102 F HN 0.137 nan 8.300 nan 0.000 0.448 103 S N 2.335 118.190 115.700 0.259 0.000 2.624 103 S HA 0.440 4.912 4.470 0.003 0.000 0.263 103 S C -0.049 174.646 174.600 0.158 0.000 1.287 103 S CA -0.998 57.301 58.200 0.166 0.000 0.990 103 S CB 0.700 63.997 63.200 0.162 0.000 0.950 103 S HN 0.394 nan 8.310 nan 0.000 0.561 104 K N 1.230 121.689 120.400 0.099 0.000 2.336 104 K HA 0.279 4.601 4.320 0.003 0.000 0.262 104 K C -2.535 174.110 176.600 0.074 0.000 0.992 104 K CA -1.742 54.579 56.287 0.057 0.000 0.927 104 K CB -0.641 31.880 32.500 0.035 0.000 0.956 104 K HN 0.460 nan 8.250 nan 0.000 0.495 105 P HA -0.052 nan 4.420 nan 0.000 0.264 105 P C 0.098 177.409 177.300 0.018 0.000 1.183 105 P CA 0.278 63.331 63.100 -0.079 0.000 0.763 105 P CB 0.068 31.671 31.700 -0.162 0.000 0.807 106 F N 1.259 121.264 119.950 0.092 0.000 2.721 106 F HA 0.537 5.065 4.527 0.003 0.000 0.301 106 F C 0.335 176.213 175.800 0.130 0.000 1.096 106 F CA -0.266 57.811 58.000 0.128 0.000 1.308 106 F CB 0.149 39.264 39.000 0.192 0.000 1.086 106 F HN 0.106 nan 8.300 nan 0.000 0.587 107 M N 0.592 120.005 119.600 -0.311 0.000 2.365 107 M HA 0.487 4.969 4.480 0.003 0.000 0.287 107 M C -1.590 174.454 176.300 -0.427 0.000 1.154 107 M CA -0.299 54.832 55.300 -0.282 0.000 0.941 107 M CB 2.156 34.601 32.600 -0.258 0.000 1.704 107 M HN -0.106 nan 8.290 nan 0.000 0.479 108 S N 5.289 120.792 115.700 -0.328 0.000 2.475 108 S HA 0.878 5.350 4.470 0.003 0.000 0.298 108 S C -1.016 173.369 174.600 -0.357 0.000 1.119 108 S CA -0.808 57.196 58.200 -0.326 0.000 1.085 108 S CB 1.364 64.441 63.200 -0.205 0.000 1.028 108 S HN 0.577 nan 8.310 nan 0.000 0.489 109 L N -0.074 120.913 121.223 -0.394 0.000 2.816 109 L HA 1.062 5.404 4.340 0.003 0.000 0.262 109 L C -0.377 176.323 176.870 -0.283 0.000 1.106 109 L CA -0.798 53.838 54.840 -0.340 0.000 0.973 109 L CB 0.875 42.663 42.059 -0.450 0.000 1.570 109 L HN 0.773 nan 8.230 nan 0.000 0.379 110 G N -0.249 108.408 108.800 -0.237 0.000 2.673 110 G HA2 0.572 4.534 3.960 0.003 0.000 0.292 110 G HA3 0.572 4.534 3.960 0.003 0.000 0.292 110 G C -1.323 173.433 174.900 -0.240 0.000 1.450 110 G CA -0.812 44.141 45.100 -0.245 0.000 0.837 110 G HN 0.641 nan 8.290 nan 0.000 0.505 111 I N 1.571 121.935 120.570 -0.344 0.000 2.648 111 I HA 0.319 4.491 4.170 0.003 0.000 0.284 111 I C 0.963 176.947 176.117 -0.221 0.000 1.153 111 I CA 0.329 61.432 61.300 -0.329 0.000 1.426 111 I CB 1.109 38.760 38.000 -0.582 0.000 1.381 111 I HN 0.622 nan 8.210 nan 0.000 0.571 112 S N 6.203 121.827 115.700 -0.128 0.000 2.732 112 S HA 0.724 5.196 4.470 0.003 0.000 0.293 112 S C -0.754 173.822 174.600 -0.039 0.000 1.159 112 S CA -0.962 57.198 58.200 -0.066 0.000 0.847 112 S CB 1.890 65.074 63.200 -0.026 0.000 1.169 112 S HN 0.409 nan 8.310 nan 0.000 0.501 113 I N 1.329 121.890 120.570 -0.015 0.000 2.404 113 I HA 0.422 4.594 4.170 0.003 0.000 0.293 113 I C -0.477 175.653 176.117 0.022 0.000 0.992 113 I CA -0.537 60.756 61.300 -0.012 0.000 1.149 113 I CB 1.831 39.814 38.000 -0.027 0.000 1.315 113 I HN 0.635 nan 8.210 nan 0.000 0.446 114 M N 8.434 128.063 119.600 0.050 0.000 2.227 114 M HA 0.641 5.123 4.480 0.003 0.000 0.335 114 M C -1.204 175.136 176.300 0.067 0.000 1.053 114 M CA -0.509 54.847 55.300 0.092 0.000 0.973 114 M CB 1.438 34.148 32.600 0.184 0.000 1.623 114 M HN 0.626 nan 8.290 nan 0.000 0.434 115 I N 0.799 121.402 120.570 0.054 0.000 3.042 115 I HA 0.599 4.771 4.170 0.003 0.000 0.310 115 I C -1.197 174.953 176.117 0.054 0.000 1.117 115 I CA -1.133 60.191 61.300 0.041 0.000 1.003 115 I CB 2.038 40.049 38.000 0.019 0.000 1.228 115 I HN 0.690 nan 8.210 nan 0.000 0.443 116 K N 2.839 123.273 120.400 0.056 0.000 2.249 116 K HA 0.299 4.621 4.320 0.003 0.000 0.280 116 K C -0.411 176.212 176.600 0.040 0.000 1.033 116 K CA -0.504 55.816 56.287 0.054 0.000 0.946 116 K CB 0.849 33.386 32.500 0.061 0.000 1.005 116 K HN 0.582 nan 8.250 nan 0.000 0.469 117 K N 1.683 122.103 120.400 0.034 0.000 2.524 117 K HA -0.068 4.254 4.320 0.003 0.000 0.279 117 K C 0.791 177.405 176.600 0.024 0.000 0.993 117 K CA 1.257 57.561 56.287 0.027 0.000 1.030 117 K CB 0.268 32.782 32.500 0.024 0.000 0.891 117 K HN 0.980 nan 8.250 nan 0.000 0.488 118 G N 2.077 110.889 108.800 0.020 0.000 2.232 118 G HA2 -0.245 3.717 3.960 0.003 0.000 0.226 118 G HA3 -0.245 3.717 3.960 0.003 0.000 0.226 118 G C 0.237 175.147 174.900 0.016 0.000 0.996 118 G CA -0.033 45.077 45.100 0.017 0.000 0.626 118 G HN 0.582 nan 8.290 nan 0.000 0.509 119 T N 3.297 117.862 114.554 0.018 0.000 2.902 119 T HA 0.422 4.774 4.350 0.003 0.000 0.301 119 T C -1.815 172.888 174.700 0.006 0.000 1.012 119 T CA 0.181 62.290 62.100 0.016 0.000 1.151 119 T CB 1.318 70.197 68.868 0.017 0.000 0.946 119 T HN 0.090 nan 8.240 nan 0.000 0.542 120 P HA 0.260 nan 4.420 nan 0.000 0.232 120 P C -0.804 176.488 177.300 -0.013 0.000 1.738 120 P CA 0.071 63.169 63.100 -0.003 0.000 0.948 120 P CB -0.238 31.461 31.700 -0.001 0.000 1.943 121 I N 0.795 121.355 120.570 -0.016 0.000 2.569 121 I HA 0.217 4.388 4.170 0.003 0.000 0.290 121 I C 0.821 176.925 176.117 -0.023 0.000 1.088 121 I CA -0.484 60.798 61.300 -0.030 0.000 1.047 121 I CB 2.409 40.380 38.000 -0.049 0.000 1.237 121 I HN 0.040 nan 8.210 nan 0.000 0.421 122 E N 2.657 122.843 120.200 -0.023 0.000 2.606 122 E HA 0.150 4.502 4.350 0.003 0.000 0.224 122 E C -0.095 176.498 176.600 -0.012 0.000 0.930 122 E CA 0.026 56.418 56.400 -0.013 0.000 1.125 122 E CB 1.167 30.862 29.700 -0.008 0.000 1.123 122 E HN 0.725 nan 8.360 nan 0.000 0.522 123 S N -1.458 114.231 115.700 -0.020 0.000 2.636 123 S HA 0.567 5.039 4.470 0.003 0.000 0.268 123 S C 0.657 175.248 174.600 -0.014 0.000 1.159 123 S CA -0.350 57.848 58.200 -0.004 0.000 0.815 123 S CB 1.001 64.205 63.200 0.006 0.000 1.130 123 S HN -0.040 nan 8.310 nan 0.000 0.471 124 A N 0.678 123.523 122.820 0.042 0.000 1.933 124 A HA 0.017 4.339 4.320 0.003 0.000 0.218 124 A C 1.765 179.362 177.584 0.022 0.000 1.175 124 A CA 2.028 54.112 52.037 0.078 0.000 0.628 124 A CB -1.276 17.915 19.000 0.319 0.000 0.814 124 A HN 0.846 nan 8.150 nan 0.000 0.444 125 E N 0.735 120.947 120.200 0.020 0.000 2.077 125 E HA -0.155 4.196 4.350 0.003 0.000 0.193 125 E C 1.509 178.089 176.600 -0.033 0.000 0.989 125 E CA 1.391 57.786 56.400 -0.007 0.000 0.800 125 E CB -0.299 29.395 29.700 -0.011 0.000 0.746 125 E HN 0.563 nan 8.360 nan 0.000 0.452 126 D N -0.044 120.329 120.400 -0.044 0.000 2.144 126 D HA -0.122 4.519 4.640 0.003 0.000 0.199 126 D C 1.959 178.199 176.300 -0.099 0.000 0.984 126 D CA 0.764 54.730 54.000 -0.057 0.000 0.834 126 D CB -0.139 40.630 40.800 -0.051 0.000 0.955 126 D HN 0.182 nan 8.370 nan 0.000 0.465 127 L N 0.533 121.649 121.223 -0.178 0.000 2.044 127 L HA -0.082 4.260 4.340 0.003 0.000 0.205 127 L C 2.531 179.244 176.870 -0.262 0.000 1.075 127 L CA 1.037 55.669 54.840 -0.347 0.000 0.747 127 L CB -0.400 41.217 42.059 -0.736 0.000 0.903 127 L HN -0.035 nan 8.230 nan 0.000 0.435 128 A N 1.049 123.772 122.820 -0.161 0.000 1.972 128 A HA -0.219 4.103 4.320 0.003 0.000 0.219 128 A C 2.113 179.706 177.584 0.015 0.000 1.169 128 A CA 1.869 53.907 52.037 0.001 0.000 0.635 128 A CB -0.479 18.555 19.000 0.058 0.000 0.810 128 A HN 0.548 nan 8.150 nan 0.000 0.446 129 K N -0.455 119.936 120.400 -0.014 0.000 2.505 129 K HA 0.090 4.412 4.320 0.003 0.000 0.192 129 K C 0.083 176.675 176.600 -0.014 0.000 1.025 129 K CA 0.358 56.641 56.287 -0.007 0.000 1.086 129 K CB -0.103 32.390 32.500 -0.011 0.000 0.840 129 K HN 0.637 nan 8.250 nan 0.000 0.514 130 Q N -0.894 118.892 119.800 -0.024 0.000 2.615 130 Q HA 0.311 4.653 4.340 0.003 0.000 0.298 130 Q C -0.004 175.964 176.000 -0.053 0.000 1.023 130 Q CA -0.785 55.000 55.803 -0.029 0.000 0.768 130 Q CB 1.418 30.140 28.738 -0.027 0.000 1.500 130 Q HN 0.053 nan 8.270 nan 0.000 0.441 131 T N -4.585 109.935 114.554 -0.057 0.000 3.087 131 T HA 0.201 4.553 4.350 0.003 0.000 0.283 131 T C 0.883 175.551 174.700 -0.054 0.000 0.956 131 T CA 0.344 62.382 62.100 -0.104 0.000 0.894 131 T CB 0.064 68.888 68.868 -0.073 0.000 1.160 131 T HN 0.651 nan 8.240 nan 0.000 0.532 132 E N 1.179 121.367 120.200 -0.020 0.000 2.106 132 E HA 0.089 4.440 4.350 0.003 0.000 0.192 132 E C 0.054 176.669 176.600 0.025 0.000 0.984 132 E CA 0.666 57.069 56.400 0.005 0.000 0.806 132 E CB 0.001 29.705 29.700 0.007 0.000 0.750 132 E HN 0.630 nan 8.360 nan 0.000 0.458 133 I N 1.564 122.149 120.570 0.025 0.000 2.312 133 I HA 0.279 4.450 4.170 0.003 0.000 0.290 133 I C 0.042 176.223 176.117 0.107 0.000 1.008 133 I CA -0.828 60.513 61.300 0.067 0.000 1.226 133 I CB 1.487 39.514 38.000 0.044 0.000 1.371 133 I HN 0.046 nan 8.210 nan 0.000 0.468 134 A N 6.971 129.890 122.820 0.166 0.000 2.287 134 A HA 0.736 5.058 4.320 0.003 0.000 0.273 134 A C -0.960 176.762 177.584 0.230 0.000 1.091 134 A CA -0.035 52.129 52.037 0.212 0.000 0.817 134 A CB 0.518 19.736 19.000 0.363 0.000 1.069 134 A HN 0.706 nan 8.150 nan 0.000 0.492 135 Y N -2.446 117.932 120.300 0.130 0.000 2.552 135 Y HA 0.735 5.286 4.550 0.002 0.000 0.337 135 Y C -0.002 175.916 175.900 0.031 0.000 1.094 135 Y CA -0.579 57.403 58.100 -0.197 0.000 1.028 135 Y CB 0.661 39.011 38.460 -0.184 0.000 1.321 135 Y HN 1.077 nan 8.280 nan 0.000 0.456 136 G N 0.018 108.875 108.800 0.095 0.000 2.911 136 G HA2 0.724 4.686 3.960 0.003 0.000 0.299 136 G HA3 0.724 4.686 3.960 0.003 0.000 0.299 136 G C -1.182 173.827 174.900 0.182 0.000 1.283 136 G CA -0.435 44.766 45.100 0.169 0.000 0.805 136 G HN 1.321 nan 8.290 nan 0.000 0.548 137 T N -2.848 111.898 114.554 0.320 0.000 2.762 137 T HA 0.587 4.938 4.350 0.003 0.000 0.301 137 T C -1.068 173.910 174.700 0.463 0.000 1.299 137 T CA -0.594 61.569 62.100 0.106 0.000 1.005 137 T CB 1.411 70.394 68.868 0.192 0.000 1.377 137 T HN 1.121 nan 8.240 nan 0.000 0.504 138 L N 1.735 123.138 121.223 0.301 0.000 2.456 138 L HA 0.509 4.851 4.340 0.003 0.000 0.272 138 L C -0.066 176.992 176.870 0.313 0.000 1.189 138 L CA 0.282 55.363 54.840 0.403 0.000 0.846 138 L CB 0.158 42.385 42.059 0.281 0.000 1.111 138 L HN 0.818 nan 8.230 nan 0.000 0.475 139 D N 2.048 122.624 120.400 0.294 0.000 2.302 139 D HA 0.319 4.961 4.640 0.003 0.000 0.248 139 D C 0.278 176.649 176.300 0.117 0.000 1.094 139 D CA 0.766 54.867 54.000 0.170 0.000 0.897 139 D CB 0.951 41.861 40.800 0.182 0.000 1.200 139 D HN 0.696 nan 8.370 nan 0.000 0.429 140 S N 0.475 116.200 115.700 0.042 0.000 3.586 140 S HA -0.079 4.393 4.470 0.003 0.000 0.309 140 S C 0.420 175.082 174.600 0.102 0.000 1.195 140 S CA 0.638 58.874 58.200 0.060 0.000 0.895 140 S CB -1.727 61.523 63.200 0.084 0.000 0.983 140 S HN 0.753 nan 8.310 nan 0.000 0.563 141 G N 0.934 109.780 108.800 0.076 0.000 3.108 141 G HA2 0.654 4.616 3.960 0.003 0.000 0.268 141 G HA3 0.654 4.616 3.960 0.003 0.000 0.268 141 G C 0.712 175.622 174.900 0.016 0.000 1.361 141 G CA 0.096 45.221 45.100 0.041 0.000 1.047 141 G HN 0.715 nan 8.290 nan 0.000 0.540 142 S N -1.341 114.343 115.700 -0.026 0.000 2.423 142 S HA -0.104 4.368 4.470 0.003 0.000 0.231 142 S C 2.018 176.620 174.600 0.004 0.000 1.014 142 S CA 2.064 60.257 58.200 -0.012 0.000 0.965 142 S CB -0.495 62.682 63.200 -0.038 0.000 0.785 142 S HN 0.435 nan 8.310 nan 0.000 0.495 143 T N 2.219 116.772 114.554 -0.003 0.000 2.777 143 T HA -0.018 4.334 4.350 0.003 0.000 0.266 143 T C 1.751 176.598 174.700 0.245 0.000 1.040 143 T CA 1.536 63.671 62.100 0.059 0.000 1.141 143 T CB -0.289 68.594 68.868 0.025 0.000 0.868 143 T HN 0.561 nan 8.240 nan 0.000 0.444 144 K N 0.874 121.388 120.400 0.190 0.000 2.057 144 K HA -0.176 4.146 4.320 0.003 0.000 0.207 144 K C 2.325 178.948 176.600 0.038 0.000 1.049 144 K CA 1.584 58.000 56.287 0.215 0.000 0.931 144 K CB -0.069 32.470 32.500 0.065 0.000 0.714 144 K HN 0.170 nan 8.250 nan 0.000 0.440 145 E N 0.230 120.415 120.200 -0.026 0.000 2.110 145 E HA -0.202 4.150 4.350 0.003 0.000 0.193 145 E C 1.648 178.152 176.600 -0.159 0.000 0.988 145 E CA 1.214 57.536 56.400 -0.130 0.000 0.804 145 E CB -0.385 29.276 29.700 -0.065 0.000 0.745 145 E HN 0.382 nan 8.360 nan 0.000 0.458 146 F N -0.161 119.656 119.950 -0.221 0.000 2.065 146 F HA -0.218 4.311 4.527 0.004 0.000 0.298 146 F C 1.662 177.211 175.800 -0.418 0.000 1.112 146 F CA 1.816 59.608 58.000 -0.347 0.000 1.212 146 F CB -0.479 38.235 39.000 -0.477 0.000 0.975 146 F HN 0.069 nan 8.300 nan 0.000 0.476 147 F N 0.460 120.342 119.950 -0.114 0.000 2.186 147 F HA -0.060 4.469 4.527 0.004 0.000 0.299 147 F C 2.709 178.143 175.800 -0.609 0.000 1.090 147 F CA 1.674 59.581 58.000 -0.155 0.000 1.307 147 F CB -0.891 38.278 39.000 0.283 0.000 1.019 147 F HN -0.102 nan 8.300 nan 0.000 0.489 148 R N 0.431 120.341 120.500 -0.983 0.000 2.096 148 R HA -0.130 4.212 4.340 0.003 0.000 0.235 148 R C 1.887 177.722 176.300 -0.775 0.000 1.127 148 R CA 1.307 56.407 56.100 -1.667 0.000 0.968 148 R CB 0.006 29.524 30.300 -1.305 0.000 0.861 148 R HN 0.051 nan 8.270 nan 0.000 0.440 149 R N 0.240 120.430 120.500 -0.518 0.000 2.280 149 R HA 0.132 4.474 4.340 0.003 0.000 0.195 149 R C 0.748 176.854 176.300 -0.324 0.000 0.935 149 R CA 0.122 56.014 56.100 -0.345 0.000 1.033 149 R CB -0.191 29.946 30.300 -0.271 0.000 0.964 149 R HN 0.052 nan 8.270 nan 0.000 0.489 150 S N 1.383 116.827 115.700 -0.426 0.000 2.560 150 S HA 0.045 4.517 4.470 0.003 0.000 0.284 150 S C 0.820 175.331 174.600 -0.149 0.000 1.327 150 S CA 0.061 58.042 58.200 -0.365 0.000 1.055 150 S CB 0.528 63.450 63.200 -0.463 0.000 0.868 150 S HN -0.028 nan 8.310 nan 0.000 0.506 151 K N 3.613 123.948 120.400 -0.109 0.000 2.414 151 K HA 0.339 4.661 4.320 0.003 0.000 0.204 151 K C -0.279 176.299 176.600 -0.037 0.000 1.026 151 K CA 0.013 56.269 56.287 -0.052 0.000 1.108 151 K CB 0.115 32.584 32.500 -0.052 0.000 0.855 151 K HN 0.606 nan 8.250 nan 0.000 0.517 152 I N 1.114 121.660 120.570 -0.040 0.000 2.342 152 I HA 0.068 4.240 4.170 0.003 0.000 0.291 152 I C 1.620 177.683 176.117 -0.089 0.000 1.010 152 I CA -0.375 60.872 61.300 -0.088 0.000 1.308 152 I CB 1.576 39.480 38.000 -0.159 0.000 1.400 152 I HN 0.004 nan 8.210 nan 0.000 0.488 153 A N 6.324 129.095 122.820 -0.082 0.000 1.882 153 A HA -0.239 4.083 4.320 0.003 0.000 0.220 153 A C 2.278 179.846 177.584 -0.026 0.000 1.253 153 A CA 2.595 54.609 52.037 -0.038 0.000 0.664 153 A CB -0.964 18.010 19.000 -0.043 0.000 0.838 153 A HN 0.673 nan 8.150 nan 0.000 0.460 154 V N -1.268 118.565 119.914 -0.134 0.000 2.324 154 V HA -0.282 3.840 4.120 0.003 0.000 0.250 154 V C 2.337 178.506 176.094 0.126 0.000 1.060 154 V CA 2.643 64.892 62.300 -0.085 0.000 1.042 154 V CB -0.781 30.904 31.823 -0.231 0.000 0.650 154 V HN 0.647 nan 8.190 nan 0.000 0.450 155 Y N 0.726 121.147 120.300 0.201 0.000 2.395 155 Y HA 0.048 4.599 4.550 0.002 0.000 0.293 155 Y C 2.542 178.660 175.900 0.363 0.000 1.123 155 Y CA 0.917 59.222 58.100 0.343 0.000 1.227 155 Y CB -0.805 37.743 38.460 0.148 0.000 1.012 155 Y HN 0.417 nan 8.280 nan 0.000 0.552 156 E N 0.369 120.772 120.200 0.340 0.000 2.106 156 E HA -0.203 4.148 4.350 0.003 0.000 0.192 156 E C 2.068 178.868 176.600 0.332 0.000 0.984 156 E CA 1.055 57.640 56.400 0.309 0.000 0.806 156 E CB -0.056 29.749 29.700 0.174 0.000 0.750 156 E HN 0.371 nan 8.360 nan 0.000 0.458 157 K N 0.707 121.271 120.400 0.273 0.000 2.057 157 K HA -0.108 4.214 4.320 0.003 0.000 0.206 157 K C 2.119 178.915 176.600 0.327 0.000 1.050 157 K CA 1.072 57.503 56.287 0.240 0.000 0.935 157 K CB 0.056 32.660 32.500 0.174 0.000 0.715 157 K HN 0.044 nan 8.250 nan 0.000 0.439 158 M N -0.379 119.480 119.600 0.431 0.000 2.117 158 M HA -0.193 4.289 4.480 0.003 0.000 0.262 158 M C 2.082 178.660 176.300 0.463 0.000 1.065 158 M CA 1.534 57.148 55.300 0.524 0.000 1.114 158 M CB -0.441 32.471 32.600 0.519 0.000 1.361 158 M HN 0.423 nan 8.290 nan 0.000 0.408 159 W N 0.260 121.748 121.300 0.313 0.000 2.363 159 W HA -0.198 4.465 4.660 0.005 0.000 0.296 159 W C 2.389 179.008 176.519 0.167 0.000 1.212 159 W CA 1.570 59.063 57.345 0.248 0.000 1.260 159 W CB -0.260 29.368 29.460 0.279 0.000 1.131 159 W HN 0.221 nan 8.180 nan 0.000 0.530 160 S N -0.001 115.762 115.700 0.104 0.000 2.370 160 S HA -0.309 4.162 4.470 0.003 0.000 0.226 160 S C 1.761 176.292 174.600 -0.115 0.000 1.033 160 S CA 1.788 59.959 58.200 -0.048 0.000 1.011 160 S CB -1.047 62.208 63.200 0.092 0.000 0.852 160 S HN 0.479 nan 8.310 nan 0.000 0.457 161 Y N 1.553 121.785 120.300 -0.113 0.000 2.130 161 Y HA 0.008 4.560 4.550 0.003 0.000 0.287 161 Y C 2.191 177.900 175.900 -0.317 0.000 1.124 161 Y CA 1.969 59.957 58.100 -0.186 0.000 1.118 161 Y CB -0.686 37.674 38.460 -0.167 0.000 0.994 161 Y HN 0.235 nan 8.280 nan 0.000 0.497 162 M N 0.617 119.751 119.600 -0.776 0.000 2.108 162 M HA -0.241 4.241 4.480 0.003 0.000 0.261 162 M C 2.370 178.237 176.300 -0.723 0.000 1.066 162 M CA 2.208 56.958 55.300 -0.917 0.000 1.107 162 M CB -0.511 31.820 32.600 -0.449 0.000 1.356 162 M HN 0.247 nan 8.290 nan 0.000 0.406 163 K N 0.148 120.111 120.400 -0.729 0.000 2.113 163 K HA -0.154 4.168 4.320 0.003 0.000 0.208 163 K C 1.243 177.617 176.600 -0.376 0.000 1.047 163 K CA 1.765 57.630 56.287 -0.702 0.000 0.928 163 K CB 0.026 31.852 32.500 -1.124 0.000 0.716 163 K HN 0.194 nan 8.250 nan 0.000 0.446 164 S N -0.139 115.322 115.700 -0.398 0.000 2.554 164 S HA 0.290 4.762 4.470 0.003 0.000 0.226 164 S C -0.161 174.253 174.600 -0.310 0.000 0.980 164 S CA -0.131 57.905 58.200 -0.273 0.000 0.939 164 S CB 0.901 63.984 63.200 -0.195 0.000 0.832 164 S HN 0.455 nan 8.310 nan 0.000 0.486 165 A N 1.890 124.403 122.820 -0.511 0.000 2.531 165 A HA 0.404 4.726 4.320 0.003 0.000 0.236 165 A C 0.225 177.635 177.584 -0.291 0.000 1.062 165 A CA 0.356 52.077 52.037 -0.528 0.000 0.760 165 A CB 0.106 18.588 19.000 -0.863 0.000 0.995 165 A HN 0.273 nan 8.150 nan 0.000 0.501 166 E N 1.710 121.798 120.200 -0.188 0.000 2.294 166 E HA 0.571 4.923 4.350 0.003 0.000 0.272 166 E C -2.506 174.045 176.600 -0.082 0.000 0.896 166 E CA -1.173 55.156 56.400 -0.117 0.000 0.802 166 E CB 0.804 30.453 29.700 -0.084 0.000 1.267 166 E HN 0.620 nan 8.360 nan 0.000 0.406 167 P HA 0.172 nan 4.420 nan 0.000 0.271 167 P C -0.713 176.508 177.300 -0.131 0.000 1.244 167 P CA -0.587 62.459 63.100 -0.090 0.000 0.793 167 P CB 0.614 32.265 31.700 -0.081 0.000 0.984 168 S N -0.119 115.514 115.700 -0.111 0.000 2.552 168 S HA 0.057 4.528 4.470 0.003 0.000 0.289 168 S C 0.871 175.357 174.600 -0.191 0.000 1.304 168 S CA -0.317 57.801 58.200 -0.138 0.000 1.063 168 S CB -0.122 63.072 63.200 -0.011 0.000 0.848 168 S HN 0.331 nan 8.310 nan 0.000 0.499 169 V N 2.939 122.625 119.914 -0.380 0.000 3.542 169 V HA 0.489 4.611 4.120 0.003 0.000 0.296 169 V C -0.339 175.637 176.094 -0.196 0.000 1.364 169 V CA -0.319 61.823 62.300 -0.263 0.000 1.118 169 V CB -0.985 30.665 31.823 -0.287 0.000 0.972 169 V HN 0.630 nan 8.190 nan 0.000 0.430 170 F N 2.743 122.766 119.950 0.121 0.000 2.371 170 F HA 0.638 5.168 4.527 0.004 0.000 0.363 170 F C 1.058 176.956 175.800 0.163 0.000 1.122 170 F CA -0.716 57.389 58.000 0.175 0.000 1.129 170 F CB 1.033 40.111 39.000 0.129 0.000 1.173 170 F HN 0.130 nan 8.300 nan 0.000 0.489 171 T N -0.839 113.954 114.554 0.398 0.000 2.899 171 T HA 0.286 4.638 4.350 0.003 0.000 0.284 171 T C 1.021 175.868 174.700 0.246 0.000 1.004 171 T CA -0.843 61.407 62.100 0.249 0.000 1.043 171 T CB 1.457 70.433 68.868 0.180 0.000 1.013 171 T HN 0.758 nan 8.240 nan 0.000 0.518 172 K N 0.294 120.793 120.400 0.164 0.000 2.305 172 K HA 0.105 4.427 4.320 0.003 0.000 0.199 172 K C 0.765 177.464 176.600 0.165 0.000 1.047 172 K CA 0.401 56.779 56.287 0.151 0.000 0.976 172 K CB -0.095 32.467 32.500 0.103 0.000 0.765 172 K HN 0.768 nan 8.250 nan 0.000 0.474 173 T N -3.395 111.255 114.554 0.161 0.000 2.896 173 T HA 0.234 4.586 4.350 0.003 0.000 0.297 173 T C 0.655 175.474 174.700 0.199 0.000 1.108 173 T CA -0.750 61.454 62.100 0.173 0.000 1.004 173 T CB 1.799 70.735 68.868 0.114 0.000 1.159 173 T HN -0.036 nan 8.240 nan 0.000 0.499 174 T N 1.381 116.084 114.554 0.249 0.000 2.788 174 T HA -0.018 4.334 4.350 0.003 0.000 0.268 174 T C 2.399 177.171 174.700 0.120 0.000 1.044 174 T CA 1.615 63.896 62.100 0.302 0.000 1.139 174 T CB -0.798 68.267 68.868 0.330 0.000 0.867 174 T HN 0.861 nan 8.240 nan 0.000 0.454 175 A N 2.154 125.034 122.820 0.101 0.000 1.908 175 A HA -0.203 4.119 4.320 0.003 0.000 0.218 175 A C 2.103 179.671 177.584 -0.026 0.000 1.181 175 A CA 1.874 53.941 52.037 0.049 0.000 0.627 175 A CB -0.654 18.383 19.000 0.062 0.000 0.818 175 A HN 0.370 nan 8.150 nan 0.000 0.445 176 D N -0.439 119.938 120.400 -0.039 0.000 2.144 176 D HA -0.074 4.568 4.640 0.003 0.000 0.199 176 D C 2.094 178.260 176.300 -0.224 0.000 0.984 176 D CA 1.421 55.367 54.000 -0.089 0.000 0.834 176 D CB -0.758 40.015 40.800 -0.045 0.000 0.955 176 D HN 0.446 nan 8.370 nan 0.000 0.465 177 G N 0.858 109.396 108.800 -0.436 0.000 2.421 177 G HA2 -0.208 3.754 3.960 0.003 0.000 0.216 177 G HA3 -0.208 3.754 3.960 0.003 0.000 0.216 177 G C 1.884 176.419 174.900 -0.609 0.000 1.171 177 G CA 0.803 45.268 45.100 -1.058 0.000 0.775 177 G HN 0.232 nan 8.290 nan 0.000 0.543 178 V N 1.624 121.326 119.914 -0.353 0.000 2.295 178 V HA -0.141 3.981 4.120 0.003 0.000 0.246 178 V C 3.342 179.413 176.094 -0.038 0.000 1.049 178 V CA 2.038 64.289 62.300 -0.082 0.000 1.024 178 V CB -0.933 30.899 31.823 0.014 0.000 0.648 178 V HN 0.481 nan 8.190 nan 0.000 0.447 179 A N 0.014 122.796 122.820 -0.063 0.000 1.908 179 A HA -0.281 4.040 4.320 0.003 0.000 0.218 179 A C 2.407 179.961 177.584 -0.049 0.000 1.181 179 A CA 2.196 54.208 52.037 -0.042 0.000 0.627 179 A CB -0.591 18.380 19.000 -0.049 0.000 0.818 179 A HN 0.497 nan 8.150 nan 0.000 0.445 180 R N -0.550 119.887 120.500 -0.104 0.000 2.096 180 R HA -0.080 4.262 4.340 0.003 0.000 0.235 180 R C 1.915 178.249 176.300 0.056 0.000 1.127 180 R CA 1.601 57.605 56.100 -0.161 0.000 0.968 180 R CB -0.369 29.640 30.300 -0.486 0.000 0.861 180 R HN 0.308 nan 8.270 nan 0.000 0.440 181 V N 0.891 120.943 119.914 0.231 0.000 2.295 181 V HA -0.230 3.892 4.120 0.003 0.000 0.246 181 V C 2.329 178.511 176.094 0.147 0.000 1.049 181 V CA 1.979 64.461 62.300 0.303 0.000 1.024 181 V CB -0.463 31.493 31.823 0.222 0.000 0.648 181 V HN 0.381 nan 8.190 nan 0.000 0.447 182 R N -0.057 120.493 120.500 0.082 0.000 2.152 182 R HA -0.115 4.227 4.340 0.003 0.000 0.232 182 R C 2.091 178.414 176.300 0.037 0.000 1.117 182 R CA 1.152 57.282 56.100 0.050 0.000 0.981 182 R CB -0.167 30.151 30.300 0.029 0.000 0.870 182 R HN 0.512 nan 8.270 nan 0.000 0.451 183 K N -0.678 119.738 120.400 0.026 0.000 2.361 183 K HA 0.146 4.467 4.320 0.003 0.000 0.194 183 K C 1.172 177.783 176.600 0.018 0.000 1.032 183 K CA 0.202 56.495 56.287 0.010 0.000 1.048 183 K CB 0.745 33.234 32.500 -0.017 0.000 0.842 183 K HN -0.079 nan 8.250 nan 0.000 0.526 184 S N 1.301 117.030 115.700 0.049 0.000 2.650 184 S HA 0.058 4.529 4.470 0.003 0.000 0.219 184 S C -0.058 174.585 174.600 0.071 0.000 0.960 184 S CA 0.161 58.401 58.200 0.068 0.000 0.925 184 S CB -0.131 63.157 63.200 0.147 0.000 0.775 184 S HN 0.240 nan 8.310 nan 0.000 0.525 185 K N 0.211 120.645 120.400 0.056 0.000 3.016 185 K HA -0.231 4.090 4.320 0.003 0.000 0.262 185 K C 0.799 177.432 176.600 0.056 0.000 1.043 185 K CA 0.314 56.629 56.287 0.047 0.000 0.761 185 K CB -2.168 30.353 32.500 0.034 0.000 1.230 185 K HN 0.601 nan 8.250 nan 0.000 0.485 186 G N -0.152 108.693 108.800 0.075 0.000 2.157 186 G HA2 -0.293 3.669 3.960 0.003 0.000 0.248 186 G HA3 -0.293 3.669 3.960 0.003 0.000 0.248 186 G C 0.497 175.449 174.900 0.086 0.000 0.979 186 G CA 0.431 45.574 45.100 0.072 0.000 0.650 186 G HN 0.197 nan 8.290 nan 0.000 0.529 187 K N -0.774 119.695 120.400 0.116 0.000 2.387 187 K HA 0.404 4.726 4.320 0.003 0.000 0.198 187 K C -0.132 176.608 176.600 0.233 0.000 1.022 187 K CA -0.142 56.225 56.287 0.132 0.000 1.128 187 K CB 0.321 32.884 32.500 0.105 0.000 0.853 187 K HN 0.476 nan 8.250 nan 0.000 0.523 188 F N 0.518 120.506 119.950 0.065 0.000 2.561 188 F HA 0.530 5.059 4.527 0.003 0.000 0.313 188 F C -1.417 174.458 175.800 0.125 0.000 1.126 188 F CA -1.288 56.770 58.000 0.096 0.000 0.918 188 F CB 1.509 40.549 39.000 0.068 0.000 1.199 188 F HN -0.104 nan 8.300 nan 0.000 0.444 189 A N 4.918 127.387 122.820 -0.584 0.000 2.380 189 A HA 0.801 5.123 4.320 0.003 0.000 0.315 189 A C -2.221 175.038 177.584 -0.541 0.000 1.101 189 A CA -0.505 51.319 52.037 -0.355 0.000 0.771 189 A CB 1.098 20.000 19.000 -0.164 0.000 1.287 189 A HN 0.664 nan 8.150 nan 0.000 0.436 190 F N 1.134 120.885 119.950 -0.332 0.000 2.520 190 F HA 0.642 5.171 4.527 0.004 0.000 0.322 190 F C -0.883 174.898 175.800 -0.031 0.000 1.103 190 F CA -1.297 56.604 58.000 -0.165 0.000 0.926 190 F CB 1.658 40.684 39.000 0.042 0.000 1.154 190 F HN 0.420 nan 8.300 nan 0.000 0.453 191 L N 7.398 128.337 121.223 -0.474 0.000 2.262 191 L HA 0.577 4.919 4.340 0.003 0.000 0.288 191 L C -0.691 175.869 176.870 -0.517 0.000 1.035 191 L CA -0.459 54.189 54.840 -0.320 0.000 0.820 191 L CB 0.846 42.836 42.059 -0.115 0.000 1.204 191 L HN 0.613 nan 8.230 nan 0.000 0.424 192 L N 0.050 121.110 121.223 -0.271 0.000 2.491 192 L HA 0.636 4.978 4.340 0.003 0.000 0.254 192 L C -0.840 175.995 176.870 -0.059 0.000 1.048 192 L CA -1.083 53.653 54.840 -0.174 0.000 0.855 192 L CB 1.969 44.009 42.059 -0.032 0.000 1.466 192 L HN 0.350 nan 8.230 nan 0.000 0.409 193 E N 0.699 120.891 120.200 -0.013 0.000 2.392 193 E HA 0.066 4.417 4.350 0.003 0.000 0.264 193 E C 0.976 177.614 176.600 0.064 0.000 1.024 193 E CA 0.446 56.843 56.400 -0.004 0.000 0.903 193 E CB 1.292 31.017 29.700 0.043 0.000 0.963 193 E HN 0.771 nan 8.360 nan 0.000 0.432 194 S N 1.984 117.690 115.700 0.010 0.000 2.380 194 S HA -0.307 4.165 4.470 0.003 0.000 0.229 194 S C 1.946 176.639 174.600 0.155 0.000 1.043 194 S CA 2.055 60.285 58.200 0.051 0.000 1.038 194 S CB -1.038 62.152 63.200 -0.017 0.000 0.872 194 S HN 0.741 nan 8.310 nan 0.000 0.456 195 T N 0.735 115.397 114.554 0.180 0.000 2.652 195 T HA -0.120 4.232 4.350 0.003 0.000 0.267 195 T C 1.772 176.831 174.700 0.598 0.000 1.039 195 T CA 1.743 64.067 62.100 0.372 0.000 1.153 195 T CB -0.667 68.470 68.868 0.448 0.000 0.863 195 T HN 0.306 nan 8.240 nan 0.000 0.428 196 M N 1.963 121.849 119.600 0.476 0.000 2.117 196 M HA 0.046 4.528 4.480 0.003 0.000 0.262 196 M C 2.330 178.848 176.300 0.364 0.000 1.065 196 M CA 1.113 56.668 55.300 0.424 0.000 1.114 196 M CB -1.025 31.793 32.600 0.362 0.000 1.361 196 M HN 0.218 nan 8.290 nan 0.000 0.408 197 N N 0.537 119.411 118.700 0.290 0.000 2.043 197 N HA -0.177 4.565 4.740 0.003 0.000 0.193 197 N C 1.515 177.167 175.510 0.237 0.000 1.037 197 N CA 1.655 54.841 53.050 0.226 0.000 0.851 197 N CB -0.112 38.472 38.487 0.162 0.000 1.027 197 N HN 0.487 nan 8.380 nan 0.000 0.422 198 E N -1.268 119.115 120.200 0.305 0.000 2.153 198 E HA -0.219 4.133 4.350 0.003 0.000 0.194 198 E C 1.655 178.487 176.600 0.386 0.000 0.988 198 E CA 0.887 57.501 56.400 0.357 0.000 0.811 198 E CB -0.236 29.716 29.700 0.420 0.000 0.746 198 E HN 0.507 nan 8.360 nan 0.000 0.466 199 Y N 1.411 121.851 120.300 0.234 0.000 2.153 199 Y HA -0.168 4.384 4.550 0.003 0.000 0.289 199 Y C 1.985 177.849 175.900 -0.059 0.000 1.127 199 Y CA 1.134 59.151 58.100 -0.137 0.000 1.131 199 Y CB -0.104 38.027 38.460 -0.548 0.000 0.995 199 Y HN -0.081 nan 8.280 nan 0.000 0.505 200 I N 1.087 121.555 120.570 -0.170 0.000 2.264 200 I HA -0.283 3.889 4.170 0.003 0.000 0.248 200 I C 2.381 178.410 176.117 -0.147 0.000 1.111 200 I CA 1.818 62.982 61.300 -0.226 0.000 1.382 200 I CB -1.346 36.666 38.000 0.021 0.000 1.060 200 I HN 0.444 nan 8.210 nan 0.000 0.418 201 E N 0.581 120.767 120.200 -0.024 0.000 2.267 201 E HA -0.218 4.134 4.350 0.003 0.000 0.197 201 E C 1.498 178.097 176.600 -0.001 0.000 0.998 201 E CA 0.866 57.279 56.400 0.021 0.000 0.830 201 E CB 0.232 29.987 29.700 0.092 0.000 0.751 201 E HN 0.470 nan 8.360 nan 0.000 0.491 202 Q N 0.162 119.930 119.800 -0.053 0.000 2.280 202 Q HA 0.111 4.453 4.340 0.003 0.000 0.201 202 Q C -0.180 175.745 176.000 -0.126 0.000 0.890 202 Q CA 0.169 55.951 55.803 -0.036 0.000 0.947 202 Q CB 0.758 29.516 28.738 0.033 0.000 1.081 202 Q HN 0.060 nan 8.270 nan 0.000 0.502 203 R N 0.820 121.201 120.500 -0.197 0.000 2.711 203 R HA 0.414 4.756 4.340 0.003 0.000 0.284 203 R C 0.078 176.320 176.300 -0.095 0.000 0.968 203 R CA -0.612 55.374 56.100 -0.190 0.000 0.924 203 R CB 1.549 31.651 30.300 -0.329 0.000 1.162 203 R HN -0.035 nan 8.270 nan 0.000 0.465 204 K N 1.897 122.262 120.400 -0.058 0.000 2.319 204 K HA 0.087 4.409 4.320 0.003 0.000 0.265 204 K C -1.493 175.091 176.600 -0.027 0.000 1.000 204 K CA -1.160 55.110 56.287 -0.029 0.000 0.943 204 K CB 0.311 32.803 32.500 -0.014 0.000 0.950 204 K HN 0.201 nan 8.250 nan 0.000 0.485 205 P HA 0.065 nan 4.420 nan 0.000 0.252 205 P C -0.777 176.522 177.300 -0.002 0.000 1.265 205 P CA 0.137 63.235 63.100 -0.004 0.000 0.775 205 P CB -0.157 31.544 31.700 0.003 0.000 1.128 206 c N 0.240 118.834 118.600 -0.010 0.000 4.235 206 c HA -0.121 4.451 4.570 0.003 0.000 0.301 206 c C 1.176 175.271 174.090 0.008 0.000 1.409 206 c CA 0.860 57.188 56.329 -0.003 0.000 2.024 206 c CB -2.766 39.745 42.510 0.003 0.000 1.286 206 c HN 0.521 nan 8.230 nan 0.000 0.746 207 D N -0.376 120.031 120.400 0.011 0.000 2.395 207 D HA 0.159 4.801 4.640 0.003 0.000 0.213 207 D C 0.579 176.896 176.300 0.029 0.000 1.110 207 D CA 0.818 54.829 54.000 0.020 0.000 0.835 207 D CB 0.081 40.893 40.800 0.020 0.000 0.965 207 D HN 0.707 nan 8.370 nan 0.000 0.505 208 T N -1.896 112.676 114.554 0.030 0.000 2.930 208 T HA 0.744 5.096 4.350 0.003 0.000 0.290 208 T C -0.076 174.651 174.700 0.045 0.000 1.052 208 T CA -0.960 61.167 62.100 0.044 0.000 1.017 208 T CB 2.354 71.255 68.868 0.056 0.000 1.137 208 T HN 0.243 nan 8.240 nan 0.000 0.511 209 M N -0.425 119.207 119.600 0.053 0.000 2.562 209 M HA 0.569 5.051 4.480 0.003 0.000 0.281 209 M C -1.585 174.750 176.300 0.058 0.000 1.195 209 M CA -1.089 54.244 55.300 0.054 0.000 0.888 209 M CB 2.271 34.896 32.600 0.042 0.000 1.731 209 M HN 0.624 nan 8.290 nan 0.000 0.493 210 K N 2.584 123.021 120.400 0.062 0.000 2.201 210 K HA 0.616 4.938 4.320 0.003 0.000 0.278 210 K C -1.253 175.368 176.600 0.035 0.000 1.027 210 K CA -0.422 55.899 56.287 0.056 0.000 0.909 210 K CB 1.301 33.842 32.500 0.068 0.000 1.062 210 K HN 0.764 nan 8.250 nan 0.000 0.465 211 V N 0.528 120.455 119.914 0.023 0.000 2.555 211 V HA 0.839 4.961 4.120 0.003 0.000 0.302 211 V C 0.197 176.294 176.094 0.006 0.000 1.038 211 V CA 0.161 62.468 62.300 0.012 0.000 0.887 211 V CB 0.642 32.468 31.823 0.005 0.000 0.991 211 V HN 1.077 nan 8.190 nan 0.000 0.434 212 G N 2.670 111.473 108.800 0.005 0.000 2.828 212 G HA2 0.311 4.272 3.960 0.003 0.000 0.463 212 G HA3 0.311 4.272 3.960 0.003 0.000 0.463 212 G C 0.213 175.113 174.900 0.000 0.000 1.394 212 G CA -0.062 45.040 45.100 0.003 0.000 0.862 212 G HN 2.015 nan 8.290 nan 0.000 0.540 213 G N -0.560 108.240 108.800 -0.001 0.000 2.557 213 G HA2 0.542 4.504 3.960 0.003 0.000 0.292 213 G HA3 0.542 4.504 3.960 0.003 0.000 0.292 213 G C 0.111 174.997 174.900 -0.023 0.000 1.237 213 G CA -0.155 44.939 45.100 -0.011 0.000 0.978 213 G HN 0.847 nan 8.290 nan 0.000 0.498 214 N N -0.890 117.782 118.700 -0.045 0.000 2.503 214 N HA 0.156 4.898 4.740 0.003 0.000 0.267 214 N C 0.983 176.438 175.510 -0.093 0.000 1.214 214 N CA -0.674 52.324 53.050 -0.086 0.000 0.959 214 N CB 1.649 40.068 38.487 -0.113 0.000 1.142 214 N HN 0.106 nan 8.380 nan 0.000 0.455 215 L N 0.342 121.457 121.223 -0.181 0.000 2.341 215 L HA 0.039 4.381 4.340 0.003 0.000 0.214 215 L C 0.376 177.125 176.870 -0.201 0.000 1.115 215 L CA 1.299 56.017 54.840 -0.202 0.000 0.820 215 L CB -0.631 41.121 42.059 -0.512 0.000 0.944 215 L HN 0.685 nan 8.230 nan 0.000 0.452 216 D N -4.129 116.112 120.400 -0.266 0.000 2.677 216 D HA 0.345 4.987 4.640 0.003 0.000 0.298 216 D C -0.908 175.287 176.300 -0.174 0.000 1.250 216 D CA -0.665 53.224 54.000 -0.185 0.000 0.888 216 D CB 0.994 41.652 40.800 -0.237 0.000 1.397 216 D HN -0.270 nan 8.370 nan 0.000 0.461 217 S N -0.739 114.879 115.700 -0.137 0.000 2.707 217 S HA 0.648 5.120 4.470 0.003 0.000 0.312 217 S C -0.467 174.037 174.600 -0.159 0.000 1.116 217 S CA -0.923 57.190 58.200 -0.144 0.000 1.078 217 S CB 0.976 64.112 63.200 -0.106 0.000 0.997 217 S HN 0.617 nan 8.310 nan 0.000 0.477 218 K N 1.174 121.449 120.400 -0.208 0.000 2.152 218 K HA 0.900 5.222 4.320 0.003 0.000 0.257 218 K C -0.368 176.051 176.600 -0.301 0.000 0.961 218 K CA -1.274 54.877 56.287 -0.227 0.000 0.816 218 K CB 0.843 33.211 32.500 -0.221 0.000 1.501 218 K HN 0.581 nan 8.250 nan 0.000 0.417 219 G N -0.475 108.126 108.800 -0.333 0.000 2.660 219 G HA2 0.534 4.496 3.960 0.003 0.000 0.290 219 G HA3 0.534 4.496 3.960 0.003 0.000 0.290 219 G C -2.026 172.634 174.900 -0.400 0.000 1.432 219 G CA -0.654 44.185 45.100 -0.434 0.000 0.807 219 G HN 0.290 nan 8.290 nan 0.000 0.485 220 Y N -0.401 119.596 120.300 -0.503 0.000 2.352 220 Y HA 0.721 5.272 4.550 0.002 0.000 0.326 220 Y C 0.889 176.462 175.900 -0.544 0.000 1.166 220 Y CA -0.956 56.804 58.100 -0.566 0.000 1.182 220 Y CB 2.093 40.059 38.460 -0.823 0.000 1.216 220 Y HN 0.735 nan 8.280 nan 0.000 0.474 221 G N 0.641 109.499 108.800 0.096 0.000 2.612 221 G HA2 0.530 4.492 3.960 0.003 0.000 0.298 221 G HA3 0.530 4.492 3.960 0.003 0.000 0.298 221 G C -1.769 173.518 174.900 0.645 0.000 1.336 221 G CA -0.836 44.496 45.100 0.387 0.000 0.953 221 G HN 0.431 nan 8.290 nan 0.000 0.482 222 V N 1.093 121.321 119.914 0.524 0.000 2.488 222 V HA 0.523 4.645 4.120 0.003 0.000 0.277 222 V C 0.854 177.029 176.094 0.135 0.000 1.046 222 V CA -0.133 62.330 62.300 0.271 0.000 0.986 222 V CB 0.741 32.631 31.823 0.112 0.000 0.989 222 V HN 1.008 nan 8.190 nan 0.000 0.475 223 A N 4.599 127.403 122.820 -0.026 0.000 2.312 223 A HA 0.915 5.237 4.320 0.003 0.000 0.328 223 A C 0.220 177.666 177.584 -0.230 0.000 1.158 223 A CA -0.302 51.553 52.037 -0.303 0.000 0.821 223 A CB 1.238 19.870 19.000 -0.613 0.000 1.170 223 A HN 0.928 nan 8.150 nan 0.000 0.490 224 T N -0.507 113.891 114.554 -0.261 0.000 2.896 224 T HA 0.706 5.058 4.350 0.003 0.000 0.297 224 T C -3.195 171.375 174.700 -0.216 0.000 1.108 224 T CA -1.990 59.998 62.100 -0.187 0.000 1.004 224 T CB 1.444 70.238 68.868 -0.124 0.000 1.159 224 T HN 0.304 nan 8.240 nan 0.000 0.499 225 P HA 0.154 nan 4.420 nan 0.000 0.267 225 P C -0.352 176.851 177.300 -0.161 0.000 1.200 225 P CA -0.384 62.607 63.100 -0.181 0.000 0.772 225 P CB 0.373 31.992 31.700 -0.135 0.000 0.855 226 K N 2.074 122.371 120.400 -0.171 0.000 2.472 226 K HA 0.187 4.509 4.320 0.003 0.000 0.280 226 K C 1.180 177.725 176.600 -0.092 0.000 1.028 226 K CA 1.150 57.358 56.287 -0.132 0.000 1.045 226 K CB -0.786 31.635 32.500 -0.131 0.000 0.902 226 K HN 0.779 nan 8.250 nan 0.000 0.478 227 G N 2.157 110.913 108.800 -0.073 0.000 2.159 227 G HA2 -0.298 3.664 3.960 0.003 0.000 0.256 227 G HA3 -0.298 3.664 3.960 0.003 0.000 0.256 227 G C 0.114 174.983 174.900 -0.051 0.000 0.977 227 G CA 0.406 45.474 45.100 -0.053 0.000 0.652 227 G HN 0.690 nan 8.290 nan 0.000 0.531 228 S N 0.115 115.778 115.700 -0.062 0.000 2.560 228 S HA 0.549 5.021 4.470 0.003 0.000 0.284 228 S C 1.800 176.375 174.600 -0.042 0.000 1.327 228 S CA 0.752 58.918 58.200 -0.055 0.000 1.055 228 S CB 1.026 64.185 63.200 -0.070 0.000 0.868 228 S HN 1.649 nan 8.310 nan 0.000 0.506 229 A N 4.739 127.538 122.820 -0.034 0.000 2.168 229 A HA 0.138 4.460 4.320 0.003 0.000 0.215 229 A C 1.785 179.353 177.584 -0.026 0.000 1.152 229 A CA 0.694 52.715 52.037 -0.026 0.000 0.716 229 A CB -0.460 18.527 19.000 -0.020 0.000 0.794 229 A HN 0.865 nan 8.150 nan 0.000 0.465 230 L N -1.398 119.806 121.223 -0.033 0.000 2.446 230 L HA 0.046 4.388 4.340 0.003 0.000 0.219 230 L C 2.665 179.514 176.870 -0.035 0.000 1.116 230 L CA 0.508 55.328 54.840 -0.034 0.000 0.844 230 L CB -0.543 41.492 42.059 -0.040 0.000 0.970 230 L HN 0.463 nan 8.230 nan 0.000 0.457 231 G N 0.390 109.167 108.800 -0.038 0.000 2.529 231 G HA2 -0.307 3.654 3.960 0.003 0.000 0.219 231 G HA3 -0.307 3.654 3.960 0.003 0.000 0.219 231 G C 1.534 176.423 174.900 -0.018 0.000 1.177 231 G CA 1.646 46.727 45.100 -0.032 0.000 0.773 231 G HN 0.260 nan 8.290 nan 0.000 0.573 232 T N 2.139 116.683 114.554 -0.017 0.000 2.674 232 T HA -0.076 4.276 4.350 0.003 0.000 0.265 232 T C 0.367 175.059 174.700 -0.013 0.000 1.039 232 T CA 1.763 63.856 62.100 -0.012 0.000 1.150 232 T CB -1.040 67.821 68.868 -0.011 0.000 0.864 232 T HN 0.266 nan 8.240 nan 0.000 0.427 233 P HA -0.023 nan 4.420 nan 0.000 0.215 233 P C 1.644 178.930 177.300 -0.023 0.000 1.153 233 P CA 0.593 63.684 63.100 -0.016 0.000 0.853 233 P CB -0.202 31.489 31.700 -0.014 0.000 0.788 234 V N -0.060 119.839 119.914 -0.025 0.000 2.358 234 V HA -0.244 3.877 4.120 0.003 0.000 0.246 234 V C 2.353 178.438 176.094 -0.014 0.000 1.047 234 V CA 2.209 64.492 62.300 -0.029 0.000 1.035 234 V CB -1.365 30.440 31.823 -0.030 0.000 0.658 234 V HN 0.165 nan 8.190 nan 0.000 0.452 235 N N 0.391 119.090 118.700 -0.002 0.000 2.084 235 N HA -0.133 4.609 4.740 0.003 0.000 0.190 235 N C 1.669 177.175 175.510 -0.007 0.000 1.030 235 N CA 1.637 54.695 53.050 0.013 0.000 0.849 235 N CB -0.293 38.203 38.487 0.016 0.000 1.012 235 N HN 0.436 nan 8.380 nan 0.000 0.423 236 L N -0.366 120.842 121.223 -0.024 0.000 2.141 236 L HA -0.046 4.296 4.340 0.003 0.000 0.209 236 L C 2.398 179.211 176.870 -0.095 0.000 1.094 236 L CA 1.063 55.876 54.840 -0.045 0.000 0.763 236 L CB -0.624 41.413 42.059 -0.038 0.000 0.908 236 L HN 0.232 nan 8.230 nan 0.000 0.437 237 A N -0.139 122.618 122.820 -0.104 0.000 1.898 237 A HA -0.128 4.194 4.320 0.003 0.000 0.216 237 A C 2.353 179.843 177.584 -0.158 0.000 1.181 237 A CA 1.576 53.498 52.037 -0.193 0.000 0.620 237 A CB -0.749 18.187 19.000 -0.108 0.000 0.819 237 A HN 0.167 nan 8.150 nan 0.000 0.442 238 V N 0.116 119.994 119.914 -0.061 0.000 2.295 238 V HA -0.264 3.858 4.120 0.003 0.000 0.246 238 V C 2.569 178.664 176.094 0.002 0.000 1.049 238 V CA 2.021 64.322 62.300 0.002 0.000 1.024 238 V CB -0.750 31.122 31.823 0.082 0.000 0.648 238 V HN 0.567 nan 8.190 nan 0.000 0.447 239 L N -0.235 120.978 121.223 -0.015 0.000 2.083 239 L HA -0.199 4.143 4.340 0.003 0.000 0.209 239 L C 2.552 179.397 176.870 -0.042 0.000 1.083 239 L CA 1.871 56.703 54.840 -0.014 0.000 0.752 239 L CB -0.544 41.506 42.059 -0.016 0.000 0.899 239 L HN 0.324 nan 8.230 nan 0.000 0.433 240 K N 0.633 120.971 120.400 -0.103 0.000 2.057 240 K HA -0.143 4.179 4.320 0.003 0.000 0.206 240 K C 2.123 178.666 176.600 -0.094 0.000 1.050 240 K CA 1.110 57.318 56.287 -0.132 0.000 0.935 240 K CB -0.026 32.303 32.500 -0.285 0.000 0.715 240 K HN 0.212 nan 8.250 nan 0.000 0.439 241 L N 0.597 121.761 121.223 -0.099 0.000 2.141 241 L HA -0.153 4.189 4.340 0.003 0.000 0.209 241 L C 2.663 179.547 176.870 0.024 0.000 1.094 241 L CA 1.198 56.025 54.840 -0.022 0.000 0.763 241 L CB -0.451 41.599 42.059 -0.015 0.000 0.908 241 L HN 0.309 nan 8.230 nan 0.000 0.437 242 S N 0.027 115.745 115.700 0.029 0.000 2.345 242 S HA -0.205 4.267 4.470 0.003 0.000 0.220 242 S C 1.828 176.448 174.600 0.033 0.000 1.031 242 S CA 1.439 59.669 58.200 0.050 0.000 0.996 242 S CB -0.082 63.149 63.200 0.051 0.000 0.882 242 S HN 0.433 nan 8.310 nan 0.000 0.445 243 E N 0.279 120.487 120.200 0.015 0.000 2.204 243 E HA -0.081 4.271 4.350 0.003 0.000 0.194 243 E C 1.997 178.608 176.600 0.019 0.000 0.989 243 E CA 0.822 57.229 56.400 0.012 0.000 0.824 243 E CB -0.044 29.657 29.700 0.001 0.000 0.756 243 E HN 0.640 nan 8.360 nan 0.000 0.477 244 Q N -0.777 119.037 119.800 0.022 0.000 2.403 244 Q HA 0.078 4.420 4.340 0.003 0.000 0.203 244 Q C 0.868 176.894 176.000 0.043 0.000 0.932 244 Q CA 0.350 56.173 55.803 0.034 0.000 0.945 244 Q CB 0.850 29.614 28.738 0.044 0.000 1.045 244 Q HN 0.380 nan 8.270 nan 0.000 0.511 245 G N 1.031 109.858 108.800 0.045 0.000 2.155 245 G HA2 -0.268 3.694 3.960 0.003 0.000 0.257 245 G HA3 -0.268 3.694 3.960 0.003 0.000 0.257 245 G C 0.744 175.686 174.900 0.069 0.000 0.983 245 G CA 0.329 45.462 45.100 0.054 0.000 0.676 245 G HN 0.345 nan 8.290 nan 0.000 0.528 246 I N 0.208 120.820 120.570 0.070 0.000 2.353 246 I HA -0.014 4.158 4.170 0.003 0.000 0.248 246 I C 2.923 179.096 176.117 0.094 0.000 1.119 246 I CA 1.127 62.473 61.300 0.076 0.000 1.417 246 I CB -1.070 36.971 38.000 0.068 0.000 1.078 246 I HN 0.332 nan 8.210 nan 0.000 0.421 247 L N 0.281 121.571 121.223 0.112 0.000 2.083 247 L HA -0.208 4.134 4.340 0.003 0.000 0.209 247 L C 2.206 179.207 176.870 0.219 0.000 1.083 247 L CA 1.230 56.182 54.840 0.188 0.000 0.752 247 L CB -0.636 41.557 42.059 0.224 0.000 0.899 247 L HN 0.228 nan 8.230 nan 0.000 0.433 248 D N 0.181 120.669 120.400 0.147 0.000 2.144 248 D HA -0.190 4.452 4.640 0.003 0.000 0.200 248 D C 2.105 178.495 176.300 0.150 0.000 0.978 248 D CA 1.090 55.167 54.000 0.129 0.000 0.833 248 D CB 0.024 40.875 40.800 0.086 0.000 0.961 248 D HN 0.274 nan 8.370 nan 0.000 0.470 249 K N 0.834 121.314 120.400 0.133 0.000 2.057 249 K HA -0.091 4.231 4.320 0.003 0.000 0.207 249 K C 2.311 179.013 176.600 0.170 0.000 1.049 249 K CA 0.668 57.030 56.287 0.124 0.000 0.931 249 K CB -0.089 32.466 32.500 0.092 0.000 0.714 249 K HN 0.089 nan 8.250 nan 0.000 0.440 250 L N 0.754 122.107 121.223 0.216 0.000 2.093 250 L HA -0.160 4.182 4.340 0.003 0.000 0.208 250 L C 2.580 179.824 176.870 0.623 0.000 1.085 250 L CA 1.081 56.126 54.840 0.342 0.000 0.755 250 L CB -0.406 41.710 42.059 0.095 0.000 0.904 250 L HN 0.171 nan 8.230 nan 0.000 0.435 251 K N 1.006 121.722 120.400 0.527 0.000 2.026 251 K HA -0.168 4.154 4.320 0.003 0.000 0.208 251 K C 1.658 178.466 176.600 0.347 0.000 1.048 251 K CA 1.845 58.324 56.287 0.320 0.000 0.929 251 K CB -0.282 32.218 32.500 -0.000 0.000 0.713 251 K HN 0.282 nan 8.250 nan 0.000 0.439 252 N N 0.037 118.916 118.700 0.298 0.000 2.104 252 N HA -0.183 4.559 4.740 0.003 0.000 0.190 252 N C 1.655 177.306 175.510 0.235 0.000 1.024 252 N CA 1.321 54.565 53.050 0.322 0.000 0.853 252 N CB -0.133 38.494 38.487 0.233 0.000 1.008 252 N HN 0.222 nan 8.380 nan 0.000 0.424 253 K N 0.355 120.841 120.400 0.144 0.000 2.009 253 K HA -0.166 4.156 4.320 0.003 0.000 0.210 253 K C 1.189 177.663 176.600 -0.210 0.000 1.049 253 K CA 1.491 57.715 56.287 -0.105 0.000 0.929 253 K CB -0.107 32.231 32.500 -0.271 0.000 0.714 253 K HN 0.295 nan 8.250 nan 0.000 0.440 254 W N -1.077 120.383 121.300 0.268 0.000 2.863 254 W HA 0.071 4.733 4.660 0.003 0.000 0.258 254 W C 1.869 178.413 176.519 0.043 0.000 1.298 254 W CA -0.571 56.861 57.345 0.145 0.000 1.451 254 W CB 0.098 29.626 29.460 0.112 0.000 1.107 254 W HN 0.206 nan 8.180 nan 0.000 0.641 255 W N -2.199 119.093 121.300 -0.014 0.000 2.780 255 W HA -0.016 4.646 4.660 0.003 0.000 0.272 255 W C 1.431 177.688 176.519 -0.438 0.000 1.116 255 W CA 0.741 57.893 57.345 -0.322 0.000 1.600 255 W CB -0.641 28.285 29.460 -0.890 0.000 1.086 255 W HN -0.123 nan 8.180 nan 0.000 0.584 256 Y N 0.203 120.720 120.300 0.362 0.000 2.500 256 Y HA 0.032 4.584 4.550 0.003 0.000 0.284 256 Y C 2.041 178.010 175.900 0.114 0.000 1.118 256 Y CA 0.170 58.390 58.100 0.200 0.000 1.241 256 Y CB -1.091 37.468 38.460 0.166 0.000 1.171 256 Y HN -0.219 nan 8.280 nan 0.000 0.540 257 D N 1.015 121.538 120.400 0.206 0.000 2.149 257 D HA -0.136 4.506 4.640 0.003 0.000 0.198 257 D C 0.908 177.240 176.300 0.054 0.000 0.990 257 D CA 1.365 55.424 54.000 0.098 0.000 0.839 257 D CB -0.184 40.632 40.800 0.028 0.000 0.948 257 D HN 0.335 nan 8.370 nan 0.000 0.460 258 K N 0.944 121.369 120.400 0.042 0.000 2.596 258 K HA 0.227 4.549 4.320 0.003 0.000 0.211 258 K C 0.945 177.577 176.600 0.052 0.000 1.046 258 K CA -0.385 55.918 56.287 0.026 0.000 1.202 258 K CB 0.692 33.198 32.500 0.010 0.000 0.925 258 K HN -0.020 nan 8.250 nan 0.000 0.486 259 G N 1.072 109.924 108.800 0.087 0.000 2.732 259 G HA2 -0.080 3.882 3.960 0.003 0.000 0.244 259 G HA3 -0.080 3.882 3.960 0.003 0.000 0.244 259 G C 0.141 175.069 174.900 0.047 0.000 1.226 259 G CA -0.086 45.069 45.100 0.090 0.000 0.860 259 G HN 0.378 nan 8.290 nan 0.000 0.583 260 E N -1.479 118.740 120.200 0.032 0.000 2.671 260 E HA 0.106 4.457 4.350 0.003 0.000 0.204 260 E C -0.165 176.445 176.600 0.016 0.000 0.940 260 E CA -0.338 56.072 56.400 0.016 0.000 1.328 260 E CB 0.638 30.336 29.700 -0.004 0.000 1.214 260 E HN 0.399 nan 8.360 nan 0.000 0.624 261 c N 0.000 118.616 118.600 0.026 0.000 2.653 261 c HA 0.000 4.572 4.570 0.003 0.000 0.325 261 c CA 0.000 56.344 56.329 0.025 0.000 1.963 261 c CB 0.000 42.524 42.510 0.023 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568