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 1lwy_1_A DATA FIRST_RESID 9 DATA SEQUENCE GSEGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS NNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT KVADCICLMA DATA SEQUENCE LDKPQAVPVD VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 9 G C 0.000 174.926 174.900 0.044 0.000 0.946 9 G CA 0.000 45.123 45.100 0.037 0.000 0.502 10 S N 1.157 116.876 115.700 0.031 0.000 2.631 10 S HA 0.352 4.819 4.470 -0.005 0.000 0.217 10 S C 0.190 174.809 174.600 0.031 0.000 0.958 10 S CA 0.187 58.404 58.200 0.028 0.000 0.920 10 S CB 0.154 63.362 63.200 0.012 0.000 0.776 10 S HN 0.401 nan 8.310 nan 0.000 0.517 11 E N 1.168 121.387 120.200 0.031 0.000 2.222 11 E HA 0.625 4.972 4.350 -0.005 0.000 0.267 11 E C 0.642 177.261 176.600 0.032 0.000 0.963 11 E CA -0.277 56.135 56.400 0.020 0.000 0.837 11 E CB 1.291 30.997 29.700 0.011 0.000 1.183 11 E HN 0.372 nan 8.360 nan 0.000 0.403 12 G N 1.120 109.919 108.800 -0.001 0.000 2.828 12 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.463 12 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.463 12 G C -0.888 174.015 174.900 0.006 0.000 1.394 12 G CA -0.564 44.538 45.100 0.003 0.000 0.862 12 G HN 0.642 nan 8.290 nan 0.000 0.540 13 H N 0.788 119.902 119.070 0.073 0.000 2.886 13 H HA 0.431 4.984 4.556 -0.005 0.000 0.329 13 H C 1.483 176.941 175.328 0.216 0.000 1.044 13 H CA 0.503 56.632 56.048 0.135 0.000 1.456 13 H CB 0.464 30.301 29.762 0.126 0.000 1.464 13 H HN 0.590 nan 8.280 nan 0.000 0.573 14 R N 1.456 122.228 120.500 0.454 0.000 2.615 14 R HA 0.296 4.633 4.340 -0.005 0.000 0.270 14 R C 0.102 176.721 176.300 0.532 0.000 1.081 14 R CA -0.146 56.201 56.100 0.412 0.000 1.154 14 R CB 0.783 31.248 30.300 0.275 0.000 1.063 14 R HN 0.521 nan 8.270 nan 0.000 0.519 15 T N 0.646 115.476 114.554 0.459 0.000 2.906 15 T HA 0.179 4.526 4.350 -0.005 0.000 0.295 15 T C 0.652 175.493 174.700 0.235 0.000 1.061 15 T CA -0.762 61.435 62.100 0.163 0.000 1.000 15 T CB 1.345 70.101 68.868 -0.187 0.000 1.103 15 T HN 0.408 nan 8.240 nan 0.000 0.486 16 L N 4.257 125.360 121.223 -0.200 0.000 2.079 16 L HA 0.134 4.471 4.340 -0.005 0.000 0.210 16 L C 2.434 179.075 176.870 -0.382 0.000 1.081 16 L CA 2.704 56.960 54.840 -0.974 0.000 0.752 16 L CB -1.041 40.423 42.059 -0.991 0.000 0.896 16 L HN 0.827 nan 8.230 nan 0.000 0.433 17 A N -1.352 121.364 122.820 -0.174 0.000 1.929 17 A HA -0.138 4.179 4.320 -0.005 0.000 0.216 17 A C 2.464 180.041 177.584 -0.012 0.000 1.176 17 A CA 1.676 53.658 52.037 -0.091 0.000 0.628 17 A CB -0.892 18.065 19.000 -0.071 0.000 0.816 17 A HN 0.628 nan 8.150 nan 0.000 0.444 18 S N -0.153 115.569 115.700 0.037 0.000 2.357 18 S HA -0.080 4.387 4.470 -0.005 0.000 0.221 18 S C 1.278 175.948 174.600 0.117 0.000 1.031 18 S CA 1.561 59.805 58.200 0.074 0.000 0.982 18 S CB -1.015 62.235 63.200 0.083 0.000 0.853 18 S HN 0.798 nan 8.310 nan 0.000 0.458 19 T N -1.332 113.354 114.554 0.219 0.000 3.350 19 T HA 0.540 4.887 4.350 -0.005 0.000 0.246 19 T C -2.174 172.721 174.700 0.326 0.000 1.284 19 T CA -1.666 60.570 62.100 0.227 0.000 1.329 19 T CB 0.894 69.881 68.868 0.198 0.000 1.033 19 T HN 0.026 nan 8.240 nan 0.000 0.632 20 P HA -0.244 nan 4.420 nan 0.000 0.218 20 P C 1.829 179.270 177.300 0.236 0.000 1.165 20 P CA 1.998 65.205 63.100 0.178 0.000 0.922 20 P CB -0.136 31.608 31.700 0.073 0.000 0.794 21 A N -1.345 121.566 122.820 0.151 0.000 2.186 21 A HA -0.109 4.208 4.320 -0.005 0.000 0.219 21 A C 1.537 179.182 177.584 0.102 0.000 1.159 21 A CA 1.068 53.171 52.037 0.109 0.000 0.680 21 A CB -1.306 17.730 19.000 0.060 0.000 0.787 21 A HN 0.185 nan 8.150 nan 0.000 0.467 22 L N -1.050 120.251 121.223 0.130 0.000 3.064 22 L HA 0.270 4.607 4.340 -0.005 0.000 0.233 22 L C -1.189 175.551 176.870 -0.217 0.000 1.333 22 L CA -0.325 54.475 54.840 -0.066 0.000 1.140 22 L CB -0.353 41.596 42.059 -0.183 0.000 1.519 22 L HN 0.470 nan 8.230 nan 0.000 0.493 23 W N 0.151 121.467 121.300 0.025 0.000 3.439 23 W HA 0.610 5.267 4.660 -0.006 0.000 0.323 23 W C -0.480 176.104 176.519 0.108 0.000 1.174 23 W CA -0.338 57.055 57.345 0.081 0.000 1.224 23 W CB 1.567 31.091 29.460 0.106 0.000 1.348 23 W HN -0.065 nan 8.180 nan 0.000 0.498 24 A N 1.837 124.863 122.820 0.343 0.000 2.355 24 A HA 0.920 5.237 4.320 -0.005 0.000 0.324 24 A C -0.505 177.227 177.584 0.246 0.000 1.117 24 A CA -0.602 51.581 52.037 0.243 0.000 0.785 24 A CB 1.270 20.372 19.000 0.170 0.000 1.254 24 A HN 0.385 nan 8.150 nan 0.000 0.453 25 S N 0.224 116.007 115.700 0.138 0.000 2.638 25 S HA 0.736 5.202 4.470 -0.005 0.000 0.298 25 S C -0.573 174.012 174.600 -0.025 0.000 1.111 25 S CA -0.302 57.895 58.200 -0.006 0.000 1.027 25 S CB 0.958 64.106 63.200 -0.088 0.000 1.064 25 S HN 0.524 nan 8.310 nan 0.000 0.525 26 I N 2.556 123.070 120.570 -0.093 0.000 2.478 26 I HA 0.314 4.481 4.170 -0.005 0.000 0.287 26 I C -2.695 173.354 176.117 -0.113 0.000 1.042 26 I CA -2.523 58.733 61.300 -0.072 0.000 1.067 26 I CB 2.321 40.283 38.000 -0.063 0.000 1.233 26 I HN 0.307 nan 8.210 nan 0.000 0.431 27 P HA -0.025 nan 4.420 nan 0.000 0.260 27 P C -0.841 176.397 177.300 -0.104 0.000 1.185 27 P CA 0.128 63.173 63.100 -0.091 0.000 0.763 27 P CB 0.216 31.878 31.700 -0.062 0.000 0.776 28 C N 6.870 126.096 119.300 -0.123 0.000 3.072 28 C HA 0.303 4.760 4.460 -0.005 0.000 0.400 28 C C -2.806 172.105 174.990 -0.132 0.000 1.075 28 C CA -1.609 57.329 59.018 -0.133 0.000 1.272 28 C CB 0.719 28.356 27.740 -0.172 0.000 1.670 28 C HN 0.460 nan 8.230 nan 0.000 0.516 29 P HA 0.237 nan 4.420 nan 0.000 0.274 29 P C 0.583 177.814 177.300 -0.115 0.000 1.231 29 P CA 0.071 63.109 63.100 -0.103 0.000 0.790 29 P CB 0.819 32.464 31.700 -0.092 0.000 0.951 30 R N 1.091 121.530 120.500 -0.103 0.000 2.200 30 R HA -0.092 4.245 4.340 -0.005 0.000 0.234 30 R C 2.097 178.326 176.300 -0.118 0.000 1.127 30 R CA 1.910 57.947 56.100 -0.106 0.000 0.989 30 R CB -0.623 29.627 30.300 -0.082 0.000 0.869 30 R HN 0.632 nan 8.270 nan 0.000 0.459 31 S N 0.281 115.908 115.700 -0.123 0.000 2.447 31 S HA -0.047 4.420 4.470 -0.005 0.000 0.233 31 S C 1.473 175.954 174.600 -0.199 0.000 1.006 31 S CA 0.692 58.798 58.200 -0.156 0.000 0.957 31 S CB 0.159 63.276 63.200 -0.137 0.000 0.773 31 S HN 0.210 nan 8.310 nan 0.000 0.507 32 E N 0.167 120.272 120.200 -0.159 0.000 2.415 32 E HA 0.394 4.741 4.350 -0.005 0.000 0.197 32 E C -0.260 176.266 176.600 -0.124 0.000 1.007 32 E CA 0.102 56.416 56.400 -0.143 0.000 0.890 32 E CB 0.691 30.320 29.700 -0.118 0.000 0.891 32 E HN 0.495 nan 8.360 nan 0.000 0.496 33 L N 0.222 121.358 121.223 -0.145 0.000 2.611 33 L HA 0.351 4.688 4.340 -0.005 0.000 0.260 33 L C -1.861 174.910 176.870 -0.166 0.000 0.924 33 L CA -0.269 54.472 54.840 -0.164 0.000 0.901 33 L CB 1.663 43.565 42.059 -0.263 0.000 1.369 33 L HN -0.322 nan 8.230 nan 0.000 0.415 34 R N 5.591 126.006 120.500 -0.141 0.000 2.412 34 R HA 0.426 4.763 4.340 -0.005 0.000 0.304 34 R C 0.671 176.861 176.300 -0.183 0.000 1.066 34 R CA -0.510 55.515 56.100 -0.124 0.000 0.923 34 R CB 1.309 31.572 30.300 -0.062 0.000 1.156 34 R HN 0.881 nan 8.270 nan 0.000 0.513 35 L N 1.356 122.426 121.223 -0.255 0.000 2.013 35 L HA -0.287 4.050 4.340 -0.005 0.000 0.212 35 L C 1.961 178.465 176.870 -0.610 0.000 1.073 35 L CA 1.870 56.434 54.840 -0.460 0.000 0.753 35 L CB -0.242 41.529 42.059 -0.479 0.000 0.890 35 L HN 0.558 nan 8.230 nan 0.000 0.432 36 D N 0.139 120.375 120.400 -0.273 0.000 2.309 36 D HA -0.197 4.440 4.640 -0.005 0.000 0.212 36 D C 1.932 178.181 176.300 -0.085 0.000 0.968 36 D CA 1.229 55.190 54.000 -0.065 0.000 0.882 36 D CB -0.183 40.752 40.800 0.226 0.000 0.918 36 D HN 0.412 nan 8.370 nan 0.000 0.503 37 L N -0.221 120.941 121.223 -0.101 0.000 2.556 37 L HA 0.091 4.428 4.340 -0.005 0.000 0.226 37 L C 2.257 179.074 176.870 -0.088 0.000 1.089 37 L CA -0.027 54.798 54.840 -0.025 0.000 0.864 37 L CB 0.527 42.623 42.059 0.061 0.000 1.067 37 L HN -0.096 nan 8.230 nan 0.000 0.477 38 V N -0.305 119.495 119.914 -0.190 0.000 2.521 38 V HA -0.067 4.050 4.120 -0.005 0.000 0.239 38 V C 2.176 178.104 176.094 -0.277 0.000 1.053 38 V CA 0.723 62.902 62.300 -0.201 0.000 1.073 38 V CB 0.006 31.726 31.823 -0.173 0.000 0.746 38 V HN 0.236 nan 8.190 nan 0.000 0.476 39 L N 1.205 122.155 121.223 -0.454 0.000 2.191 39 L HA -0.046 4.291 4.340 -0.005 0.000 0.212 39 L C -0.447 176.303 176.870 -0.200 0.000 1.103 39 L CA 1.400 55.971 54.840 -0.448 0.000 0.769 39 L CB -1.361 40.234 42.059 -0.773 0.000 0.908 39 L HN 0.446 nan 8.230 nan 0.000 0.438 40 P HA 0.131 nan 4.420 nan 0.000 0.280 40 P C 0.514 177.829 177.300 0.024 0.000 1.431 40 P CA 0.246 63.377 63.100 0.053 0.000 1.058 40 P CB 0.751 32.588 31.700 0.228 0.000 1.521 41 S N 0.212 115.889 115.700 -0.039 0.000 2.679 41 S HA 0.377 4.844 4.470 -0.005 0.000 0.233 41 S C 1.498 176.129 174.600 0.052 0.000 0.951 41 S CA 0.457 58.675 58.200 0.031 0.000 0.973 41 S CB -0.713 62.508 63.200 0.034 0.000 0.778 41 S HN 0.399 nan 8.310 nan 0.000 0.477 42 G N 1.328 110.035 108.800 -0.155 0.000 2.136 42 G HA2 -0.271 3.686 3.960 -0.005 0.000 0.242 42 G HA3 -0.271 3.686 3.960 -0.005 0.000 0.242 42 G C 0.557 175.238 174.900 -0.366 0.000 0.989 42 G CA 0.387 45.288 45.100 -0.332 0.000 0.682 42 G HN 0.506 nan 8.290 nan 0.000 0.522 43 Q N -0.598 119.004 119.800 -0.331 0.000 2.141 43 Q HA 0.302 4.639 4.340 -0.005 0.000 0.194 43 Q C 1.453 177.351 176.000 -0.170 0.000 0.975 43 Q CA 1.082 56.803 55.803 -0.136 0.000 0.834 43 Q CB 0.274 28.893 28.738 -0.199 0.000 0.916 43 Q HN 0.481 nan 8.270 nan 0.000 0.484 44 S N -0.984 114.571 115.700 -0.242 0.000 2.501 44 S HA 0.381 4.848 4.470 -0.005 0.000 0.301 44 S C -0.560 173.906 174.600 -0.222 0.000 1.096 44 S CA -0.679 57.485 58.200 -0.059 0.000 1.063 44 S CB 0.554 63.921 63.200 0.279 0.000 1.042 44 S HN 0.202 nan 8.310 nan 0.000 0.494 45 F N 2.289 122.317 119.950 0.129 0.000 2.639 45 F HA 0.440 4.964 4.527 -0.005 0.000 0.302 45 F C 1.776 177.676 175.800 0.167 0.000 1.097 45 F CA -0.428 57.649 58.000 0.129 0.000 1.294 45 F CB 0.409 39.431 39.000 0.036 0.000 1.027 45 F HN 0.425 nan 8.300 nan 0.000 0.550 46 R N -0.823 119.859 120.500 0.303 0.000 2.507 46 R HA 0.119 4.456 4.340 -0.005 0.000 0.298 46 R C -1.120 175.149 176.300 -0.051 0.000 0.999 46 R CA 0.002 56.172 56.100 0.118 0.000 1.082 46 R CB -0.021 30.293 30.300 0.024 0.000 1.246 46 R HN 0.180 nan 8.270 nan 0.000 0.553 47 W N 0.967 122.446 121.300 0.298 0.000 2.573 47 W HA 0.447 5.104 4.660 -0.005 0.000 0.326 47 W C 0.394 177.194 176.519 0.468 0.000 1.049 47 W CA -0.632 56.951 57.345 0.398 0.000 1.220 47 W CB 1.181 30.878 29.460 0.394 0.000 1.373 47 W HN -0.376 nan 8.180 nan 0.000 0.507 48 R N 1.501 122.384 120.500 0.639 0.000 2.686 48 R HA 0.171 4.508 4.340 -0.005 0.000 0.283 48 R C -0.833 175.544 176.300 0.128 0.000 0.978 48 R CA -1.170 55.147 56.100 0.361 0.000 0.897 48 R CB 2.090 32.502 30.300 0.187 0.000 1.192 48 R HN 0.660 nan 8.270 nan 0.000 0.457 49 E N 3.124 123.103 120.200 -0.367 0.000 1.979 49 E HA 0.001 4.348 4.350 -0.005 0.000 0.285 49 E C 0.359 176.753 176.600 -0.343 0.000 1.188 49 E CA -0.108 55.821 56.400 -0.786 0.000 1.214 49 E CB 0.457 29.363 29.700 -1.324 0.000 1.210 49 E HN 0.265 nan 8.360 nan 0.000 0.477 50 Q N 0.467 120.141 119.800 -0.210 0.000 2.135 50 Q HA -0.048 4.289 4.340 -0.005 0.000 0.204 50 Q C 0.172 176.062 176.000 -0.184 0.000 0.981 50 Q CA 0.872 56.523 55.803 -0.252 0.000 0.856 50 Q CB 0.215 28.606 28.738 -0.578 0.000 0.902 50 Q HN 0.235 nan 8.270 nan 0.000 0.425 51 S N 0.988 116.612 115.700 -0.126 0.000 2.542 51 S HA 0.384 4.851 4.470 -0.005 0.000 0.293 51 S C -2.623 171.934 174.600 -0.071 0.000 1.089 51 S CA -1.313 56.828 58.200 -0.097 0.000 0.961 51 S CB 2.309 65.424 63.200 -0.142 0.000 1.062 51 S HN -0.007 nan 8.310 nan 0.000 0.483 52 P HA 0.062 nan 4.420 nan 0.000 0.260 52 P C 0.336 177.696 177.300 0.100 0.000 1.172 52 P CA 0.953 64.041 63.100 -0.020 0.000 0.760 52 P CB 0.210 31.907 31.700 -0.006 0.000 0.773 53 A N 2.460 125.299 122.820 0.033 0.000 3.153 53 A HA -0.232 4.085 4.320 -0.005 0.000 0.265 53 A C -0.149 177.505 177.584 0.116 0.000 1.212 53 A CA 1.148 53.259 52.037 0.124 0.000 1.018 53 A CB -2.984 16.095 19.000 0.130 0.000 1.130 53 A HN 0.750 nan 8.150 nan 0.000 0.873 54 H N -1.859 117.172 119.070 -0.065 0.000 2.646 54 H HA 0.538 5.091 4.556 -0.005 0.000 0.328 54 H C -0.679 174.659 175.328 0.016 0.000 0.998 54 H CA -0.206 55.914 56.048 0.119 0.000 1.225 54 H CB 0.489 30.355 29.762 0.174 0.000 1.457 54 H HN 0.455 nan 8.280 nan 0.000 0.505 55 W N 2.361 123.886 121.300 0.375 0.000 2.429 55 W HA 0.595 5.252 4.660 -0.005 0.000 0.314 55 W C -0.247 176.658 176.519 0.644 0.000 1.062 55 W CA -0.468 57.146 57.345 0.448 0.000 1.211 55 W CB 1.402 31.083 29.460 0.368 0.000 1.305 55 W HN 0.373 nan 8.180 nan 0.000 0.476 56 S N 1.660 117.818 115.700 0.763 0.000 2.503 56 S HA 0.934 5.401 4.470 -0.005 0.000 0.301 56 S C 0.023 174.848 174.600 0.376 0.000 1.087 56 S CA -0.673 57.895 58.200 0.612 0.000 1.042 56 S CB 1.832 65.314 63.200 0.470 0.000 1.043 56 S HN 0.726 nan 8.310 nan 0.000 0.489 57 G N 0.380 109.086 108.800 -0.157 0.000 2.430 57 G HA2 0.486 4.443 3.960 -0.005 0.000 0.300 57 G HA3 0.486 4.443 3.960 -0.005 0.000 0.300 57 G C -1.880 172.641 174.900 -0.632 0.000 1.330 57 G CA -0.531 44.132 45.100 -0.729 0.000 0.813 57 G HN 0.629 nan 8.290 nan 0.000 0.487 58 V N 0.535 120.145 119.914 -0.508 0.000 2.439 58 V HA 0.689 4.806 4.120 -0.005 0.000 0.282 58 V C -0.604 175.376 176.094 -0.190 0.000 1.039 58 V CA -0.564 61.624 62.300 -0.186 0.000 0.913 58 V CB 1.197 33.007 31.823 -0.022 0.000 0.983 58 V HN 0.740 nan 8.190 nan 0.000 0.460 59 L N 5.145 126.383 121.223 0.025 0.000 2.491 59 L HA 0.799 5.136 4.340 -0.005 0.000 0.267 59 L C 0.291 177.204 176.870 0.073 0.000 0.971 59 L CA 0.069 54.846 54.840 -0.105 0.000 0.857 59 L CB 1.056 42.953 42.059 -0.269 0.000 1.226 59 L HN 1.078 nan 8.230 nan 0.000 0.408 60 A N 3.829 126.654 122.820 0.009 0.000 2.800 60 A HA -0.129 4.188 4.320 -0.005 0.000 0.292 60 A C 0.743 178.401 177.584 0.124 0.000 1.474 60 A CA 1.005 53.093 52.037 0.084 0.000 0.744 60 A CB -2.098 16.970 19.000 0.113 0.000 1.044 60 A HN 1.048 nan 8.150 nan 0.000 0.489 61 D N -2.082 118.379 120.400 0.100 0.000 3.059 61 D HA -0.187 4.450 4.640 -0.005 0.000 0.220 61 D C 0.223 176.568 176.300 0.074 0.000 1.169 61 D CA 2.092 56.144 54.000 0.087 0.000 0.902 61 D CB -1.000 39.846 40.800 0.076 0.000 1.116 61 D HN 1.012 nan 8.370 nan 0.000 0.417 62 Q N -0.714 119.154 119.800 0.114 0.000 2.456 62 Q HA 0.589 4.926 4.340 -0.005 0.000 0.283 62 Q C -0.435 175.594 176.000 0.049 0.000 1.084 62 Q CA -0.914 54.910 55.803 0.034 0.000 0.801 62 Q CB 2.835 31.555 28.738 -0.030 0.000 1.434 62 Q HN -0.082 nan 8.270 nan 0.000 0.419 63 V N 1.176 121.027 119.914 -0.105 0.000 2.498 63 V HA 0.345 4.462 4.120 -0.005 0.000 0.279 63 V C -0.955 175.138 176.094 -0.001 0.000 1.048 63 V CA -0.143 62.060 62.300 -0.161 0.000 0.967 63 V CB 0.139 31.658 31.823 -0.506 0.000 0.988 63 V HN 0.604 nan 8.190 nan 0.000 0.473 64 W N 1.641 122.975 121.300 0.055 0.000 2.975 64 W HA 0.699 5.356 4.660 -0.006 0.000 0.342 64 W C -0.194 176.561 176.519 0.392 0.000 1.168 64 W CA -0.531 56.958 57.345 0.240 0.000 1.141 64 W CB 1.976 31.610 29.460 0.290 0.000 1.445 64 W HN 0.340 nan 8.180 nan 0.000 0.560 65 T N 2.788 117.747 114.554 0.675 0.000 2.881 65 T HA 0.707 5.053 4.350 -0.005 0.000 0.290 65 T C -0.941 174.166 174.700 0.677 0.000 1.000 65 T CA -0.633 61.873 62.100 0.677 0.000 0.978 65 T CB 0.692 69.935 68.868 0.626 0.000 0.997 65 T HN 0.146 nan 8.240 nan 0.000 0.443 66 L N 1.935 123.576 121.223 0.697 0.000 2.370 66 L HA 0.888 5.225 4.340 -0.005 0.000 0.266 66 L C 0.030 177.147 176.870 0.412 0.000 1.002 66 L CA -0.799 54.369 54.840 0.548 0.000 0.818 66 L CB 2.444 44.699 42.059 0.327 0.000 1.325 66 L HN 0.568 nan 8.230 nan 0.000 0.418 67 T N 1.060 115.761 114.554 0.244 0.000 2.853 67 T HA 0.495 4.842 4.350 -0.005 0.000 0.311 67 T C -1.948 172.774 174.700 0.035 0.000 1.307 67 T CA -0.547 61.525 62.100 -0.047 0.000 1.019 67 T CB 1.985 70.444 68.868 -0.683 0.000 1.264 67 T HN 0.748 nan 8.240 nan 0.000 0.497 68 Q N 0.875 120.680 119.800 0.010 0.000 2.421 68 Q HA 0.771 5.107 4.340 -0.005 0.000 0.280 68 Q C -0.906 175.128 176.000 0.056 0.000 1.085 68 Q CA -0.994 54.839 55.803 0.050 0.000 0.807 68 Q CB 1.991 30.697 28.738 -0.053 0.000 1.405 68 Q HN 0.686 nan 8.270 nan 0.000 0.419 69 T N -2.050 112.558 114.554 0.090 0.000 2.919 69 T HA 0.259 4.606 4.350 -0.005 0.000 0.282 69 T C 0.831 175.531 174.700 -0.001 0.000 1.020 69 T CA -0.346 61.789 62.100 0.058 0.000 0.994 69 T CB 1.389 70.342 68.868 0.141 0.000 1.180 69 T HN 0.741 nan 8.240 nan 0.000 0.566 70 E N 0.401 120.595 120.200 -0.010 0.000 2.114 70 E HA -0.194 4.153 4.350 -0.005 0.000 0.199 70 E C 1.495 178.066 176.600 -0.048 0.000 1.008 70 E CA 1.733 58.115 56.400 -0.031 0.000 0.810 70 E CB -0.104 29.580 29.700 -0.027 0.000 0.739 70 E HN 0.647 nan 8.360 nan 0.000 0.456 71 E N -0.724 119.449 120.200 -0.045 0.000 2.562 71 E HA 0.145 4.492 4.350 -0.005 0.000 0.214 71 E C -0.221 176.318 176.600 -0.101 0.000 0.979 71 E CA 0.034 56.394 56.400 -0.066 0.000 1.002 71 E CB 0.771 30.440 29.700 -0.051 0.000 1.048 71 E HN 0.191 nan 8.360 nan 0.000 0.488 72 Q N 0.486 120.209 119.800 -0.128 0.000 2.397 72 Q HA 0.384 4.720 4.340 -0.005 0.000 0.275 72 Q C -0.917 174.882 176.000 -0.336 0.000 1.090 72 Q CA -0.933 54.709 55.803 -0.268 0.000 0.809 72 Q CB 2.824 31.315 28.738 -0.411 0.000 1.362 72 Q HN 0.015 nan 8.270 nan 0.000 0.431 73 L N 3.178 124.196 121.223 -0.341 0.000 2.277 73 L HA 0.337 4.674 4.340 -0.005 0.000 0.284 73 L C -0.866 175.866 176.870 -0.229 0.000 1.028 73 L CA -0.113 54.579 54.840 -0.247 0.000 0.835 73 L CB 0.370 42.283 42.059 -0.244 0.000 1.215 73 L HN 0.456 nan 8.230 nan 0.000 0.425 74 H N 4.307 123.414 119.070 0.063 0.000 2.580 74 H HA 0.380 4.933 4.556 -0.004 0.000 0.322 74 H C -0.680 174.943 175.328 0.492 0.000 1.082 74 H CA -0.385 55.801 56.048 0.231 0.000 1.383 74 H CB 1.058 30.866 29.762 0.077 0.000 1.450 74 H HN 0.640 nan 8.280 nan 0.000 0.505 75 C N 2.379 122.046 119.300 0.610 0.000 2.507 75 C HA 0.524 4.981 4.460 -0.005 0.000 0.319 75 C C 0.708 175.865 174.990 0.278 0.000 1.208 75 C CA -0.670 58.667 59.018 0.531 0.000 1.619 75 C CB 1.734 29.739 27.740 0.441 0.000 2.230 75 C HN 0.796 nan 8.230 nan 0.000 0.492 76 T N 1.077 115.593 114.554 -0.063 0.000 2.912 76 T HA 0.670 5.016 4.350 -0.005 0.000 0.299 76 T C -1.486 172.832 174.700 -0.635 0.000 1.052 76 T CA -0.264 61.441 62.100 -0.657 0.000 0.996 76 T CB 1.504 69.381 68.868 -1.651 0.000 1.070 76 T HN 0.741 nan 8.240 nan 0.000 0.465 77 V N 5.408 124.755 119.914 -0.944 0.000 2.823 77 V HA 0.735 4.852 4.120 -0.005 0.000 0.312 77 V C -1.860 173.683 176.094 -0.919 0.000 1.072 77 V CA -0.702 60.882 62.300 -1.194 0.000 0.937 77 V CB 1.718 32.517 31.823 -1.707 0.000 1.013 77 V HN 0.932 nan 8.190 nan 0.000 0.430 78 Y N 6.175 126.146 120.300 -0.548 0.000 2.402 78 Y HA 0.647 5.195 4.550 -0.005 0.000 0.332 78 Y C 0.731 176.438 175.900 -0.321 0.000 0.960 78 Y CA -0.984 56.896 58.100 -0.366 0.000 1.228 78 Y CB 0.808 39.079 38.460 -0.316 0.000 1.120 78 Y HN 0.498 nan 8.280 nan 0.000 0.491 84 Q N 1.889 121.663 119.800 -0.043 0.000 2.300 84 Q HA 0.322 4.659 4.340 -0.005 0.000 0.280 84 Q C 0.546 176.507 176.000 -0.065 0.000 1.033 84 Q CA 0.107 55.883 55.803 -0.045 0.000 0.903 84 Q CB 0.522 29.238 28.738 -0.036 0.000 1.195 84 Q HN 0.873 nan 8.270 nan 0.000 0.386 85 A N 2.972 125.749 122.820 -0.072 0.000 2.567 85 A HA 0.311 4.628 4.320 -0.005 0.000 0.240 85 A C 0.383 177.904 177.584 -0.106 0.000 1.053 85 A CA 0.594 52.567 52.037 -0.107 0.000 0.755 85 A CB 0.019 18.957 19.000 -0.103 0.000 0.978 85 A HN 0.832 nan 8.150 nan 0.000 0.507 86 S N 2.318 117.934 115.700 -0.140 0.000 2.752 86 S HA 0.738 5.205 4.470 -0.005 0.000 0.284 86 S C -0.608 173.903 174.600 -0.148 0.000 1.189 86 S CA -1.113 57.020 58.200 -0.112 0.000 0.835 86 S CB 0.785 63.937 63.200 -0.080 0.000 1.192 86 S HN 0.693 nan 8.310 nan 0.000 0.506 87 R N 1.158 121.601 120.500 -0.095 0.000 2.582 87 R HA 0.522 4.858 4.340 -0.005 0.000 0.271 87 R C -2.648 173.601 176.300 -0.086 0.000 1.078 87 R CA -1.974 54.075 56.100 -0.084 0.000 1.127 87 R CB -0.675 29.619 30.300 -0.010 0.000 1.038 87 R HN 0.530 nan 8.270 nan 0.000 0.500 88 P HA 0.019 nan 4.420 nan 0.000 0.268 88 P C -0.179 177.152 177.300 0.051 0.000 1.205 88 P CA 0.069 63.157 63.100 -0.020 0.000 0.771 88 P CB 0.452 32.241 31.700 0.148 0.000 0.858 89 T N 0.712 115.298 114.554 0.054 0.000 2.828 89 T HA 0.228 4.575 4.350 -0.005 0.000 0.290 89 T C -1.830 172.926 174.700 0.093 0.000 1.019 89 T CA -1.666 60.469 62.100 0.058 0.000 1.031 89 T CB 0.176 69.069 68.868 0.042 0.000 1.001 89 T HN 0.138 nan 8.240 nan 0.000 0.531 90 P HA -0.074 nan 4.420 nan 0.000 0.216 90 P C 1.139 178.489 177.300 0.082 0.000 1.150 90 P CA 0.987 64.130 63.100 0.072 0.000 0.837 90 P CB 0.030 31.760 31.700 0.050 0.000 0.786 91 D N -0.531 119.917 120.400 0.080 0.000 2.144 91 D HA -0.137 4.500 4.640 -0.005 0.000 0.200 91 D C 1.804 178.177 176.300 0.122 0.000 0.978 91 D CA 1.078 55.128 54.000 0.084 0.000 0.833 91 D CB -0.220 40.622 40.800 0.069 0.000 0.961 91 D HN 0.366 nan 8.370 nan 0.000 0.470 92 E N 0.546 120.849 120.200 0.171 0.000 2.072 92 E HA -0.049 4.298 4.350 -0.005 0.000 0.190 92 E C 2.425 179.212 176.600 0.311 0.000 0.982 92 E CA 0.248 56.830 56.400 0.304 0.000 0.803 92 E CB -0.026 29.892 29.700 0.362 0.000 0.755 92 E HN 0.226 nan 8.360 nan 0.000 0.453 93 L N 1.008 122.380 121.223 0.249 0.000 2.131 93 L HA -0.188 4.149 4.340 -0.005 0.000 0.210 93 L C 2.344 179.250 176.870 0.059 0.000 1.092 93 L CA 0.851 55.777 54.840 0.143 0.000 0.759 93 L CB -0.158 41.979 42.059 0.130 0.000 0.903 93 L HN 0.074 nan 8.230 nan 0.000 0.435 94 E N 0.065 120.311 120.200 0.077 0.000 2.268 94 E HA -0.131 4.216 4.350 -0.005 0.000 0.195 94 E C 2.073 178.704 176.600 0.052 0.000 0.995 94 E CA 1.027 57.462 56.400 0.058 0.000 0.836 94 E CB -0.021 29.715 29.700 0.060 0.000 0.763 94 E HN 0.407 nan 8.360 nan 0.000 0.491 95 A N -0.351 122.499 122.820 0.050 0.000 1.929 95 A HA -0.089 4.228 4.320 -0.005 0.000 0.216 95 A C 2.372 179.935 177.584 -0.034 0.000 1.176 95 A CA 1.226 53.281 52.037 0.029 0.000 0.628 95 A CB -0.454 18.587 19.000 0.069 0.000 0.816 95 A HN 0.161 nan 8.150 nan 0.000 0.444 96 V N 0.362 120.197 119.914 -0.131 0.000 2.307 96 V HA -0.271 3.846 4.120 -0.005 0.000 0.245 96 V C 2.612 178.800 176.094 0.156 0.000 1.045 96 V CA 2.179 64.426 62.300 -0.088 0.000 1.024 96 V CB -0.875 30.817 31.823 -0.218 0.000 0.651 96 V HN 0.525 nan 8.190 nan 0.000 0.449 97 R N 0.619 121.174 120.500 0.092 0.000 2.091 97 R HA -0.205 4.131 4.340 -0.005 0.000 0.238 97 R C 2.566 178.943 176.300 0.129 0.000 1.136 97 R CA 2.107 58.274 56.100 0.111 0.000 0.959 97 R CB -0.617 29.718 30.300 0.058 0.000 0.856 97 R HN 0.609 nan 8.270 nan 0.000 0.437 98 K N 0.627 121.088 120.400 0.102 0.000 2.057 98 K HA -0.187 4.130 4.320 -0.005 0.000 0.206 98 K C 1.806 178.463 176.600 0.095 0.000 1.050 98 K CA 1.570 57.912 56.287 0.092 0.000 0.935 98 K CB -1.204 31.343 32.500 0.079 0.000 0.715 98 K HN 0.279 nan 8.250 nan 0.000 0.439 99 Y N -0.025 120.232 120.300 -0.072 0.000 2.165 99 Y HA -0.052 4.495 4.550 -0.006 0.000 0.286 99 Y C 1.673 177.376 175.900 -0.329 0.000 1.155 99 Y CA 1.638 59.604 58.100 -0.224 0.000 1.164 99 Y CB -0.200 38.048 38.460 -0.352 0.000 0.978 99 Y HN 0.223 nan 8.280 nan 0.000 0.513 100 F N 0.586 120.486 119.950 -0.084 0.000 2.732 100 F HA 0.119 4.642 4.527 -0.006 0.000 0.303 100 F C 0.694 176.453 175.800 -0.068 0.000 1.110 100 F CA 0.258 58.153 58.000 -0.175 0.000 1.355 100 F CB -0.401 38.520 39.000 -0.131 0.000 1.081 100 F HN -0.043 nan 8.300 nan 0.000 0.565 101 Q N 0.681 120.551 119.800 0.117 0.000 2.439 101 Q HA -0.240 4.097 4.340 -0.005 0.000 0.325 101 Q C 0.985 177.091 176.000 0.176 0.000 1.372 101 Q CA 0.077 55.980 55.803 0.167 0.000 0.909 101 Q CB -1.752 27.156 28.738 0.282 0.000 1.167 101 Q HN 0.567 nan 8.270 nan 0.000 0.418 102 L N -0.474 120.826 121.223 0.128 0.000 2.549 102 L HA -0.138 4.199 4.340 -0.005 0.000 0.229 102 L C 1.516 178.408 176.870 0.037 0.000 1.158 102 L CA 0.620 55.505 54.840 0.074 0.000 0.842 102 L CB -0.169 41.914 42.059 0.039 0.000 0.952 102 L HN 0.303 nan 8.230 nan 0.000 0.452 103 D N -0.354 120.070 120.400 0.041 0.000 2.317 103 D HA 0.001 4.638 4.640 -0.005 0.000 0.211 103 D C 0.685 176.970 176.300 -0.026 0.000 0.966 103 D CA 0.490 54.492 54.000 0.003 0.000 0.876 103 D CB 0.356 41.160 40.800 0.008 0.000 0.927 103 D HN 0.050 nan 8.370 nan 0.000 0.519 104 V N 1.750 121.663 119.914 -0.003 0.000 2.408 104 V HA 0.076 4.193 4.120 -0.005 0.000 0.267 104 V C 0.508 176.548 176.094 -0.089 0.000 1.047 104 V CA -0.113 62.133 62.300 -0.091 0.000 0.937 104 V CB 1.256 33.015 31.823 -0.106 0.000 0.999 104 V HN -0.068 nan 8.190 nan 0.000 0.472 105 T N 7.050 121.508 114.554 -0.160 0.000 2.738 105 T HA 0.119 4.466 4.350 -0.005 0.000 0.294 105 T C 1.018 175.615 174.700 -0.172 0.000 0.914 105 T CA -0.218 61.794 62.100 -0.147 0.000 1.052 105 T CB 0.754 69.526 68.868 -0.161 0.000 0.897 105 T HN 0.477 nan 8.240 nan 0.000 0.522 106 L N 4.295 125.455 121.223 -0.105 0.000 2.083 106 L HA -0.023 4.314 4.340 -0.005 0.000 0.209 106 L C 2.479 179.256 176.870 -0.155 0.000 1.083 106 L CA 1.809 56.599 54.840 -0.084 0.000 0.752 106 L CB -0.981 41.035 42.059 -0.072 0.000 0.899 106 L HN 0.731 nan 8.230 nan 0.000 0.433 107 A N -1.568 121.146 122.820 -0.177 0.000 2.024 107 A HA -0.214 4.103 4.320 -0.005 0.000 0.220 107 A C 2.138 179.668 177.584 -0.090 0.000 1.164 107 A CA 1.487 53.444 52.037 -0.134 0.000 0.643 107 A CB -0.385 18.540 19.000 -0.125 0.000 0.806 107 A HN 0.577 nan 8.150 nan 0.000 0.451 108 Q N -0.472 119.228 119.800 -0.167 0.000 2.137 108 Q HA 0.014 4.351 4.340 -0.005 0.000 0.198 108 Q C 2.179 178.008 176.000 -0.285 0.000 0.960 108 Q CA 1.005 56.688 55.803 -0.200 0.000 0.847 108 Q CB -0.324 28.263 28.738 -0.251 0.000 0.915 108 Q HN 0.726 nan 8.270 nan 0.000 0.448 109 L N -0.700 120.240 121.223 -0.471 0.000 2.056 109 L HA -0.181 4.156 4.340 -0.005 0.000 0.207 109 L C 2.329 178.592 176.870 -1.011 0.000 1.078 109 L CA 1.073 55.306 54.840 -1.013 0.000 0.749 109 L CB -0.613 40.662 42.059 -1.307 0.000 0.901 109 L HN 0.131 nan 8.230 nan 0.000 0.433 110 Y N -0.319 119.671 120.300 -0.518 0.000 2.165 110 Y HA -0.322 4.224 4.550 -0.005 0.000 0.286 110 Y C 2.833 178.735 175.900 0.004 0.000 1.155 110 Y CA 1.849 59.944 58.100 -0.008 0.000 1.164 110 Y CB -0.788 37.779 38.460 0.178 0.000 0.978 110 Y HN 0.251 nan 8.280 nan 0.000 0.513 111 H N -1.423 117.669 119.070 0.036 0.000 2.290 111 H HA -0.232 4.321 4.556 -0.004 0.000 0.298 111 H C 2.348 177.656 175.328 -0.033 0.000 1.087 111 H CA 2.461 58.518 56.048 0.014 0.000 1.291 111 H CB -0.432 29.314 29.762 -0.026 0.000 1.369 111 H HN 0.397 nan 8.280 nan 0.000 0.492 112 H N -0.463 118.502 119.070 -0.175 0.000 2.290 112 H HA -0.188 4.365 4.556 -0.004 0.000 0.298 112 H C 1.834 177.067 175.328 -0.159 0.000 1.087 112 H CA 2.340 58.254 56.048 -0.223 0.000 1.291 112 H CB -0.544 29.023 29.762 -0.325 0.000 1.369 112 H HN 0.449 nan 8.280 nan 0.000 0.492 113 W N 0.515 121.551 121.300 -0.440 0.000 2.355 113 W HA 0.027 4.685 4.660 -0.003 0.000 0.309 113 W C 2.815 179.093 176.519 -0.403 0.000 1.206 113 W CA 1.205 58.156 57.345 -0.657 0.000 1.284 113 W CB -1.342 27.294 29.460 -1.374 0.000 1.145 113 W HN 0.454 nan 8.180 nan 0.000 0.502 114 G N -0.190 108.625 108.800 0.024 0.000 2.448 114 G HA2 -0.202 3.755 3.960 -0.005 0.000 0.219 114 G HA3 -0.202 3.755 3.960 -0.005 0.000 0.219 114 G C 1.669 176.571 174.900 0.002 0.000 1.127 114 G CA 1.261 46.459 45.100 0.162 0.000 0.766 114 G HN 0.228 nan 8.290 nan 0.000 0.552 115 S N -0.307 115.298 115.700 -0.159 0.000 2.406 115 S HA -0.065 4.401 4.470 -0.005 0.000 0.228 115 S C 2.366 176.912 174.600 -0.090 0.000 1.020 115 S CA 1.255 59.352 58.200 -0.173 0.000 0.965 115 S CB 0.072 63.112 63.200 -0.267 0.000 0.798 115 S HN 0.510 nan 8.310 nan 0.000 0.488 116 V N -1.267 118.582 119.914 -0.107 0.000 3.660 116 V HA 0.364 4.481 4.120 -0.005 0.000 0.276 116 V C -0.144 175.989 176.094 0.064 0.000 1.317 116 V CA 0.138 62.412 62.300 -0.043 0.000 1.097 116 V CB 0.102 31.859 31.823 -0.110 0.000 0.863 116 V HN 0.189 nan 8.190 nan 0.000 0.438 117 D N 0.117 120.602 120.400 0.142 0.000 2.336 117 D HA 0.289 4.926 4.640 -0.005 0.000 0.248 117 D C 1.020 177.492 176.300 0.288 0.000 1.326 117 D CA 0.546 54.717 54.000 0.285 0.000 0.973 117 D CB 1.879 42.983 40.800 0.508 0.000 1.255 117 D HN 0.025 nan 8.370 nan 0.000 0.558 118 S N 2.720 118.544 115.700 0.208 0.000 2.383 118 S HA -0.260 4.207 4.470 -0.005 0.000 0.229 118 S C 1.700 176.399 174.600 0.164 0.000 1.030 118 S CA 1.415 59.708 58.200 0.155 0.000 1.002 118 S CB -0.384 62.883 63.200 0.111 0.000 0.829 118 S HN 0.685 nan 8.310 nan 0.000 0.467 119 H N -0.722 118.419 119.070 0.119 0.000 2.357 119 H HA -0.112 4.441 4.556 -0.005 0.000 0.301 119 H C 2.024 177.419 175.328 0.112 0.000 1.082 119 H CA 1.724 57.797 56.048 0.042 0.000 1.342 119 H CB -0.567 29.107 29.762 -0.147 0.000 1.389 119 H HN 0.593 nan 8.280 nan 0.000 0.511 120 F N 1.816 121.802 119.950 0.061 0.000 2.095 120 F HA -0.244 4.280 4.527 -0.005 0.000 0.298 120 F C 3.035 178.776 175.800 -0.099 0.000 1.104 120 F CA 2.136 60.120 58.000 -0.025 0.000 1.232 120 F CB -0.406 38.654 39.000 0.100 0.000 0.987 120 F HN 0.222 nan 8.300 nan 0.000 0.475 121 Q N 0.342 120.266 119.800 0.207 0.000 2.112 121 Q HA -0.324 4.013 4.340 -0.005 0.000 0.206 121 Q C 2.305 178.283 176.000 -0.036 0.000 0.987 121 Q CA 2.259 58.135 55.803 0.122 0.000 0.858 121 Q CB -0.463 28.350 28.738 0.125 0.000 0.905 121 Q HN 0.685 nan 8.270 nan 0.000 0.420 122 E N -0.862 119.284 120.200 -0.092 0.000 2.058 122 E HA -0.191 4.155 4.350 -0.005 0.000 0.194 122 E C 1.884 178.387 176.600 -0.161 0.000 0.997 122 E CA 1.608 57.942 56.400 -0.111 0.000 0.801 122 E CB 0.089 29.719 29.700 -0.117 0.000 0.746 122 E HN 0.315 nan 8.360 nan 0.000 0.450 123 V N 1.068 120.784 119.914 -0.329 0.000 2.323 123 V HA -0.181 3.936 4.120 -0.005 0.000 0.244 123 V C 2.476 178.472 176.094 -0.164 0.000 1.041 123 V CA 1.548 63.687 62.300 -0.269 0.000 1.025 123 V CB -0.737 30.797 31.823 -0.481 0.000 0.656 123 V HN 0.445 nan 8.190 nan 0.000 0.451 124 A N -0.239 122.331 122.820 -0.416 0.000 1.958 124 A HA -0.357 3.960 4.320 -0.005 0.000 0.221 124 A C 2.262 179.912 177.584 0.110 0.000 1.178 124 A CA 2.310 54.209 52.037 -0.230 0.000 0.642 124 A CB -0.693 18.111 19.000 -0.327 0.000 0.816 124 A HN 0.607 nan 8.150 nan 0.000 0.453 125 Q N 0.013 119.841 119.800 0.047 0.000 2.152 125 Q HA -0.251 4.086 4.340 -0.005 0.000 0.206 125 Q C 1.512 177.512 176.000 0.000 0.000 0.985 125 Q CA 2.232 58.063 55.803 0.048 0.000 0.863 125 Q CB -0.129 28.618 28.738 0.015 0.000 0.904 125 Q HN 0.753 nan 8.270 nan 0.000 0.422 126 K N -1.244 119.139 120.400 -0.028 0.000 2.352 126 K HA 0.081 4.398 4.320 -0.005 0.000 0.194 126 K C -0.167 176.122 176.600 -0.518 0.000 1.038 126 K CA 0.019 56.159 56.287 -0.245 0.000 1.023 126 K CB 0.578 32.909 32.500 -0.281 0.000 0.840 126 K HN 0.030 nan 8.250 nan 0.000 0.519 127 F N 2.339 122.287 119.950 -0.002 0.000 2.523 127 F HA 0.190 4.714 4.527 -0.006 0.000 0.322 127 F C -0.451 175.437 175.800 0.147 0.000 1.361 127 F CA -1.349 56.666 58.000 0.026 0.000 1.151 127 F CB 0.517 39.500 39.000 -0.028 0.000 1.391 127 F HN -0.153 nan 8.300 nan 0.000 0.566 128 Q N -0.647 119.249 119.800 0.160 0.000 2.317 128 Q HA 0.660 4.997 4.340 -0.005 0.000 0.229 128 Q C 1.167 177.167 176.000 -0.001 0.000 0.984 128 Q CA -0.246 55.591 55.803 0.056 0.000 0.911 128 Q CB 0.761 29.449 28.738 -0.083 0.000 1.217 128 Q HN 0.598 nan 8.270 nan 0.000 0.501 129 G N -0.845 107.867 108.800 -0.146 0.000 2.143 129 G HA2 -0.212 3.745 3.960 -0.005 0.000 0.248 129 G HA3 -0.212 3.745 3.960 -0.005 0.000 0.248 129 G C -0.429 174.491 174.900 0.032 0.000 0.991 129 G CA 0.046 45.098 45.100 -0.081 0.000 0.689 129 G HN 0.541 nan 8.290 nan 0.000 0.522 130 V N 2.038 122.064 119.914 0.187 0.000 2.353 130 V HA 0.569 4.686 4.120 -0.005 0.000 0.264 130 V C 0.862 177.086 176.094 0.216 0.000 1.049 130 V CA 0.172 62.578 62.300 0.177 0.000 0.896 130 V CB 0.366 32.313 31.823 0.207 0.000 1.025 130 V HN 0.725 nan 8.190 nan 0.000 0.475 131 R N 4.744 125.290 120.500 0.076 0.000 2.939 131 R HA 0.758 5.095 4.340 -0.005 0.000 0.254 131 R C -1.318 174.785 176.300 -0.329 0.000 1.123 131 R CA -1.057 55.065 56.100 0.037 0.000 1.020 131 R CB 1.230 31.614 30.300 0.140 0.000 1.206 131 R HN 0.307 nan 8.270 nan 0.000 0.491 132 L N 2.224 122.916 121.223 -0.884 0.000 2.289 132 L HA 0.408 4.745 4.340 -0.005 0.000 0.285 132 L C -0.096 176.358 176.870 -0.693 0.000 1.049 132 L CA -0.606 53.638 54.840 -0.993 0.000 0.804 132 L CB 1.327 42.372 42.059 -1.689 0.000 1.195 132 L HN 0.590 nan 8.230 nan 0.000 0.428 133 L N 3.149 124.010 121.223 -0.603 0.000 2.417 133 L HA 0.394 4.731 4.340 -0.005 0.000 0.268 133 L C 0.974 177.519 176.870 -0.540 0.000 1.158 133 L CA -0.366 54.029 54.840 -0.743 0.000 0.819 133 L CB 0.226 41.733 42.059 -0.921 0.000 1.112 133 L HN 0.733 nan 8.230 nan 0.000 0.458 134 R N 3.125 123.337 120.500 -0.480 0.000 2.233 134 R HA 0.418 4.755 4.340 -0.005 0.000 0.334 134 R C -0.369 175.861 176.300 -0.116 0.000 1.037 134 R CA -0.559 55.419 56.100 -0.202 0.000 0.920 134 R CB -0.019 30.237 30.300 -0.073 0.000 1.137 134 R HN 0.725 nan 8.270 nan 0.000 0.492 135 Q N 0.626 120.383 119.800 -0.072 0.000 2.193 135 Q HA 0.269 4.606 4.340 -0.005 0.000 0.246 135 Q C -0.861 175.168 176.000 0.048 0.000 0.959 135 Q CA -0.931 54.904 55.803 0.053 0.000 0.904 135 Q CB 1.560 30.327 28.738 0.048 0.000 1.238 135 Q HN 0.796 nan 8.270 nan 0.000 0.469 136 D N 0.527 120.965 120.400 0.064 0.000 2.389 136 D HA 0.043 4.680 4.640 -0.005 0.000 0.247 136 D C -1.822 174.475 176.300 -0.005 0.000 1.128 136 D CA -1.437 52.582 54.000 0.030 0.000 0.884 136 D CB 1.066 41.883 40.800 0.028 0.000 1.194 136 D HN 0.122 nan 8.370 nan 0.000 0.441 137 P HA -0.179 nan 4.420 nan 0.000 0.215 137 P C 1.302 178.601 177.300 -0.003 0.000 1.157 137 P CA 0.782 63.873 63.100 -0.015 0.000 0.874 137 P CB 0.135 31.826 31.700 -0.014 0.000 0.790 138 I N -0.299 120.296 120.570 0.043 0.000 2.163 138 I HA -0.202 3.965 4.170 -0.005 0.000 0.240 138 I C 2.414 178.514 176.117 -0.028 0.000 1.081 138 I CA 1.642 63.032 61.300 0.149 0.000 1.353 138 I CB -1.574 36.573 38.000 0.246 0.000 1.054 138 I HN 0.119 nan 8.210 nan 0.000 0.407 139 E N 0.173 120.108 120.200 -0.441 0.000 2.058 139 E HA -0.282 4.065 4.350 -0.005 0.000 0.194 139 E C 2.521 178.831 176.600 -0.483 0.000 0.997 139 E CA 1.923 57.561 56.400 -1.270 0.000 0.801 139 E CB -0.099 29.053 29.700 -0.912 0.000 0.746 139 E HN 0.495 nan 8.360 nan 0.000 0.450 140 C N 0.269 119.487 119.300 -0.135 0.000 2.432 140 C HA -0.123 4.334 4.460 -0.005 0.000 0.277 140 C C 2.690 177.785 174.990 0.175 0.000 1.249 140 C CA 0.990 60.083 59.018 0.124 0.000 1.725 140 C CB -1.219 26.584 27.740 0.106 0.000 2.028 140 C HN 0.654 nan 8.230 nan 0.000 0.477 141 L N 0.263 121.491 121.223 0.009 0.000 1.989 141 L HA -0.059 4.278 4.340 -0.005 0.000 0.211 141 L C 2.025 178.792 176.870 -0.171 0.000 1.071 141 L CA 2.381 57.150 54.840 -0.120 0.000 0.749 141 L CB -1.187 40.696 42.059 -0.294 0.000 0.890 141 L HN 0.373 nan 8.230 nan 0.000 0.431 142 F N -0.834 119.185 119.950 0.116 0.000 2.367 142 F HA -0.040 4.484 4.527 -0.005 0.000 0.298 142 F C 2.492 178.381 175.800 0.150 0.000 1.094 142 F CA 1.076 59.188 58.000 0.187 0.000 1.409 142 F CB -0.585 38.621 39.000 0.344 0.000 1.064 142 F HN 0.029 nan 8.300 nan 0.000 0.528 143 S N -0.139 115.691 115.700 0.217 0.000 2.368 143 S HA -0.145 4.322 4.470 -0.005 0.000 0.224 143 S C 1.721 176.175 174.600 -0.245 0.000 1.029 143 S CA 1.176 59.364 58.200 -0.020 0.000 0.988 143 S CB -0.556 62.624 63.200 -0.033 0.000 0.838 143 S HN 0.272 nan 8.310 nan 0.000 0.462 144 F N 1.091 121.079 119.950 0.064 0.000 2.558 144 F HA 0.219 4.743 4.527 -0.005 0.000 0.298 144 F C 1.845 177.660 175.800 0.024 0.000 1.119 144 F CA 0.253 58.283 58.000 0.051 0.000 1.451 144 F CB -0.344 38.689 39.000 0.055 0.000 1.091 144 F HN 0.148 nan 8.300 nan 0.000 0.563 145 I N -1.202 119.453 120.570 0.142 0.000 2.394 145 I HA -0.296 3.870 4.170 -0.005 0.000 0.251 145 I C 1.826 178.025 176.117 0.136 0.000 1.136 145 I CA 0.826 62.203 61.300 0.128 0.000 1.425 145 I CB -0.374 37.692 38.000 0.110 0.000 1.079 145 I HN 0.188 nan 8.210 nan 0.000 0.425 146 C N 0.234 119.562 119.300 0.047 0.000 2.500 146 C HA -0.029 4.428 4.460 -0.005 0.000 0.273 146 C C 3.034 177.964 174.990 -0.101 0.000 1.428 146 C CA 0.908 59.900 59.018 -0.043 0.000 1.766 146 C CB -1.254 26.416 27.740 -0.117 0.000 1.817 146 C HN 0.619 nan 8.230 nan 0.000 0.543 147 S N 1.349 117.005 115.700 -0.073 0.000 2.446 147 S HA -0.041 4.425 4.470 -0.005 0.000 0.225 147 S C 0.996 175.662 174.600 0.110 0.000 1.016 147 S CA 0.685 58.875 58.200 -0.017 0.000 0.943 147 S CB -0.648 62.601 63.200 0.083 0.000 0.786 147 S HN 0.665 nan 8.310 nan 0.000 0.508 148 S N 2.561 118.353 115.700 0.153 0.000 2.563 148 S HA 0.076 4.543 4.470 -0.005 0.000 0.294 148 S C 0.357 175.069 174.600 0.188 0.000 1.279 148 S CA 0.094 58.409 58.200 0.192 0.000 1.069 148 S CB -0.659 62.682 63.200 0.235 0.000 0.828 148 S HN 0.722 nan 8.310 nan 0.000 0.497 149 N N 1.745 120.554 118.700 0.181 0.000 2.714 149 N HA -0.261 4.476 4.740 -0.005 0.000 0.253 149 N C -0.784 174.802 175.510 0.127 0.000 1.024 149 N CA 0.510 53.660 53.050 0.166 0.000 0.726 149 N CB -0.971 37.655 38.487 0.231 0.000 0.908 149 N HN 0.841 nan 8.380 nan 0.000 0.542 150 N N 0.316 119.086 118.700 0.117 0.000 2.927 150 N HA 0.318 5.055 4.740 -0.005 0.000 0.248 150 N C -1.795 173.788 175.510 0.121 0.000 1.443 150 N CA -0.581 52.519 53.050 0.084 0.000 0.870 150 N CB 1.203 39.709 38.487 0.032 0.000 1.444 150 N HN 0.467 nan 8.380 nan 0.000 0.519 151 N N -0.086 118.679 118.700 0.108 0.000 2.370 151 N HA 0.435 5.171 4.740 -0.005 0.000 0.303 151 N C 1.071 176.686 175.510 0.174 0.000 1.103 151 N CA -0.712 52.431 53.050 0.155 0.000 0.848 151 N CB 1.520 40.083 38.487 0.127 0.000 1.235 151 N HN 0.543 nan 8.380 nan 0.000 0.496 152 I N 0.311 121.037 120.570 0.261 0.000 2.181 152 I HA -0.387 3.780 4.170 -0.005 0.000 0.247 152 I C 2.351 178.630 176.117 0.269 0.000 1.081 152 I CA 1.963 63.474 61.300 0.351 0.000 1.340 152 I CB -0.587 37.618 38.000 0.342 0.000 1.036 152 I HN 0.835 nan 8.210 nan 0.000 0.417 153 A N 0.505 123.438 122.820 0.188 0.000 1.865 153 A HA -0.237 4.080 4.320 -0.005 0.000 0.217 153 A C 2.494 180.141 177.584 0.104 0.000 1.191 153 A CA 1.587 53.712 52.037 0.146 0.000 0.623 153 A CB -0.619 18.449 19.000 0.113 0.000 0.826 153 A HN 0.276 nan 8.150 nan 0.000 0.444 154 R N -0.294 120.250 120.500 0.073 0.000 2.081 154 R HA -0.069 4.268 4.340 -0.005 0.000 0.235 154 R C 2.043 178.334 176.300 -0.015 0.000 1.131 154 R CA 1.624 57.740 56.100 0.026 0.000 0.960 154 R CB -0.566 29.742 30.300 0.014 0.000 0.856 154 R HN 0.638 nan 8.270 nan 0.000 0.436 155 I N 0.130 120.676 120.570 -0.040 0.000 2.208 155 I HA -0.280 3.886 4.170 -0.005 0.000 0.245 155 I C 2.138 178.138 176.117 -0.195 0.000 1.097 155 I CA 1.612 62.785 61.300 -0.213 0.000 1.363 155 I CB -0.490 37.251 38.000 -0.432 0.000 1.051 155 I HN 0.154 nan 8.210 nan 0.000 0.413 156 T N 0.457 115.030 114.554 0.031 0.000 2.720 156 T HA -0.144 4.203 4.350 -0.005 0.000 0.268 156 T C 1.900 176.640 174.700 0.067 0.000 1.037 156 T CA 1.573 63.767 62.100 0.155 0.000 1.144 156 T CB -0.678 68.346 68.868 0.259 0.000 0.864 156 T HN 0.615 nan 8.240 nan 0.000 0.444 157 G N 0.750 109.568 108.800 0.031 0.000 2.394 157 G HA2 -0.120 3.837 3.960 -0.005 0.000 0.215 157 G HA3 -0.120 3.837 3.960 -0.005 0.000 0.215 157 G C 1.563 176.446 174.900 -0.028 0.000 1.165 157 G CA 0.495 45.599 45.100 0.006 0.000 0.784 157 G HN 0.384 nan 8.290 nan 0.000 0.535 158 M N 0.100 119.669 119.600 -0.052 0.000 2.065 158 M HA -0.097 4.379 4.480 -0.005 0.000 0.259 158 M C 2.686 178.946 176.300 -0.067 0.000 1.069 158 M CA 1.185 56.443 55.300 -0.070 0.000 1.110 158 M CB -0.387 32.154 32.600 -0.098 0.000 1.328 158 M HN 0.099 nan 8.290 nan 0.000 0.405 159 V N 0.210 120.084 119.914 -0.067 0.000 2.392 159 V HA -0.268 3.848 4.120 -0.005 0.000 0.249 159 V C 2.051 178.137 176.094 -0.014 0.000 1.059 159 V CA 1.935 64.227 62.300 -0.013 0.000 1.051 159 V CB -0.771 31.076 31.823 0.040 0.000 0.658 159 V HN 0.488 nan 8.190 nan 0.000 0.455 160 E N -0.181 120.013 120.200 -0.010 0.000 2.047 160 E HA -0.188 4.159 4.350 -0.005 0.000 0.191 160 E C 2.511 179.052 176.600 -0.099 0.000 0.987 160 E CA 1.097 57.476 56.400 -0.034 0.000 0.799 160 E CB -0.163 29.526 29.700 -0.018 0.000 0.752 160 E HN 0.535 nan 8.360 nan 0.000 0.449 161 R N 0.491 120.932 120.500 -0.097 0.000 2.092 161 R HA -0.095 4.242 4.340 -0.005 0.000 0.231 161 R C 2.595 178.789 176.300 -0.177 0.000 1.119 161 R CA 0.722 56.743 56.100 -0.132 0.000 0.970 161 R CB -0.379 29.866 30.300 -0.091 0.000 0.864 161 R HN 0.198 nan 8.270 nan 0.000 0.440 162 L N 0.300 121.440 121.223 -0.138 0.000 2.046 162 L HA -0.208 4.129 4.340 -0.005 0.000 0.208 162 L C 2.093 178.842 176.870 -0.201 0.000 1.077 162 L CA 1.541 56.308 54.840 -0.121 0.000 0.747 162 L CB -0.188 41.795 42.059 -0.125 0.000 0.896 162 L HN 0.205 nan 8.230 nan 0.000 0.432 163 C N -0.593 118.546 119.300 -0.268 0.000 2.457 163 C HA -0.102 4.355 4.460 -0.005 0.000 0.278 163 C C 2.719 177.458 174.990 -0.419 0.000 1.309 163 C CA 0.475 59.312 59.018 -0.303 0.000 1.735 163 C CB -0.713 26.920 27.740 -0.180 0.000 1.992 163 C HN 0.622 nan 8.230 nan 0.000 0.493 164 Q N 1.303 120.797 119.800 -0.510 0.000 2.050 164 Q HA -0.144 4.192 4.340 -0.005 0.000 0.202 164 Q C 2.354 177.880 176.000 -0.791 0.000 0.980 164 Q CA 2.324 57.589 55.803 -0.898 0.000 0.840 164 Q CB -0.363 28.099 28.738 -0.461 0.000 0.898 164 Q HN 0.640 nan 8.270 nan 0.000 0.424 165 A N -1.089 121.375 122.820 -0.593 0.000 1.970 165 A HA -0.033 4.284 4.320 -0.005 0.000 0.216 165 A C 1.268 178.253 177.584 -0.999 0.000 1.170 165 A CA 0.910 52.471 52.037 -0.794 0.000 0.645 165 A CB -0.254 18.119 19.000 -1.045 0.000 0.816 165 A HN 0.381 nan 8.150 nan 0.000 0.447 166 F N -1.173 118.582 119.950 -0.325 0.000 2.746 166 F HA 0.348 4.872 4.527 -0.005 0.000 0.320 166 F C 1.254 176.936 175.800 -0.197 0.000 1.097 166 F CA -0.105 57.747 58.000 -0.247 0.000 1.195 166 F CB 0.494 39.326 39.000 -0.279 0.000 1.056 166 F HN 0.215 nan 8.300 nan 0.000 0.562 167 G N 0.508 109.259 108.800 -0.082 0.000 2.434 167 G HA2 0.536 4.493 3.960 -0.005 0.000 0.330 167 G HA3 0.536 4.493 3.960 -0.005 0.000 0.330 167 G C -2.841 172.153 174.900 0.156 0.000 1.155 167 G CA -1.745 43.358 45.100 0.005 0.000 0.917 167 G HN -0.256 nan 8.290 nan 0.000 0.493 168 P HA 0.109 nan 4.420 nan 0.000 0.268 168 P C -0.074 177.261 177.300 0.059 0.000 1.204 168 P CA -0.111 63.045 63.100 0.094 0.000 0.768 168 P CB 0.543 32.278 31.700 0.058 0.000 0.842 169 R N 3.935 124.404 120.500 -0.052 0.000 2.347 169 R HA 0.204 4.541 4.340 -0.005 0.000 0.304 169 R C 0.322 176.495 176.300 -0.212 0.000 1.072 169 R CA -0.077 55.812 56.100 -0.352 0.000 0.980 169 R CB -0.040 30.120 30.300 -0.234 0.000 0.986 169 R HN 0.494 nan 8.270 nan 0.000 0.448 170 L N 3.816 124.901 121.223 -0.231 0.000 2.562 170 L HA 0.345 4.682 4.340 -0.005 0.000 0.188 170 L C 0.246 177.055 176.870 -0.102 0.000 1.342 170 L CA -0.268 54.507 54.840 -0.109 0.000 1.104 170 L CB -0.065 41.964 42.059 -0.050 0.000 1.257 170 L HN 0.514 nan 8.230 nan 0.000 0.632 171 I N -1.243 119.279 120.570 -0.079 0.000 2.934 171 I HA 0.297 4.464 4.170 -0.005 0.000 0.306 171 I C -0.697 175.399 176.117 -0.035 0.000 1.110 171 I CA -0.238 61.011 61.300 -0.085 0.000 1.019 171 I CB 2.162 40.081 38.000 -0.134 0.000 1.227 171 I HN 0.156 nan 8.210 nan 0.000 0.434 172 Q N 4.948 124.706 119.800 -0.069 0.000 2.331 172 Q HA 0.682 5.019 4.340 -0.005 0.000 0.267 172 Q C -2.042 173.886 176.000 -0.121 0.000 1.006 172 Q CA -0.637 55.135 55.803 -0.052 0.000 0.818 172 Q CB 1.522 30.225 28.738 -0.059 0.000 1.276 172 Q HN 0.590 nan 8.270 nan 0.000 0.450 173 L N 4.476 125.612 121.223 -0.144 0.000 2.381 173 L HA 0.408 4.745 4.340 -0.005 0.000 0.274 173 L C -0.047 176.713 176.870 -0.184 0.000 0.988 173 L CA -0.711 53.923 54.840 -0.343 0.000 0.824 173 L CB 1.611 43.133 42.059 -0.895 0.000 1.263 173 L HN 0.886 nan 8.230 nan 0.000 0.410 174 D N 1.851 122.197 120.400 -0.091 0.000 3.685 174 D HA -0.269 4.368 4.640 -0.005 0.000 0.152 174 D C 0.280 176.585 176.300 0.008 0.000 0.966 174 D CA 2.184 56.192 54.000 0.015 0.000 1.085 174 D CB -0.178 40.700 40.800 0.130 0.000 0.521 174 D HN 0.949 nan 8.370 nan 0.000 0.543 175 D N 0.638 121.058 120.400 0.033 0.000 2.388 175 D HA 0.240 4.877 4.640 -0.005 0.000 0.221 175 D C 0.118 176.413 176.300 -0.008 0.000 1.133 175 D CA -0.055 53.949 54.000 0.006 0.000 0.831 175 D CB 0.008 40.812 40.800 0.006 0.000 0.962 175 D HN 0.117 nan 8.370 nan 0.000 0.502 176 V N 0.587 120.501 119.914 -0.000 0.000 2.370 176 V HA 0.388 4.505 4.120 -0.005 0.000 0.283 176 V C 0.233 176.241 176.094 -0.142 0.000 1.023 176 V CA -0.736 61.511 62.300 -0.089 0.000 0.857 176 V CB 1.474 33.254 31.823 -0.072 0.000 0.985 176 V HN 0.173 nan 8.190 nan 0.000 0.443 177 T N 5.452 119.905 114.554 -0.169 0.000 2.743 177 T HA 0.553 4.900 4.350 -0.005 0.000 0.292 177 T C -0.766 173.808 174.700 -0.210 0.000 0.972 177 T CA -0.198 61.826 62.100 -0.126 0.000 0.967 177 T CB -0.014 68.816 68.868 -0.064 0.000 0.926 177 T HN 0.398 nan 8.240 nan 0.000 0.459 178 Y N 4.229 124.448 120.300 -0.136 0.000 2.299 178 Y HA 0.398 4.945 4.550 -0.005 0.000 0.326 178 Y C 1.251 177.018 175.900 -0.222 0.000 1.164 178 Y CA -0.396 57.643 58.100 -0.102 0.000 1.234 178 Y CB 0.776 39.167 38.460 -0.114 0.000 1.219 178 Y HN 0.572 nan 8.280 nan 0.000 0.497 179 H N 0.763 119.865 119.070 0.054 0.000 2.637 179 H HA 0.377 4.930 4.556 -0.005 0.000 0.363 179 H C 0.132 175.487 175.328 0.044 0.000 1.131 179 H CA -0.788 55.269 56.048 0.015 0.000 1.183 179 H CB 1.945 31.677 29.762 -0.051 0.000 1.637 179 H HN 0.901 nan 8.280 nan 0.000 0.531 180 G N 1.148 110.033 108.800 0.142 0.000 2.599 180 G HA2 0.184 4.141 3.960 -0.005 0.000 0.264 180 G HA3 0.184 4.141 3.960 -0.005 0.000 0.264 180 G C -0.603 174.390 174.900 0.156 0.000 1.200 180 G CA -0.374 44.813 45.100 0.144 0.000 0.896 180 G HN 0.407 nan 8.290 nan 0.000 0.536 181 F N 0.976 120.974 119.950 0.079 0.000 2.443 181 F HA 0.390 4.915 4.527 -0.005 0.000 0.353 181 F C -1.493 174.342 175.800 0.057 0.000 1.101 181 F CA -1.571 56.473 58.000 0.073 0.000 1.226 181 F CB 0.986 40.039 39.000 0.087 0.000 1.140 181 F HN 0.160 nan 8.300 nan 0.000 0.557 182 P HA 0.047 nan 4.420 nan 0.000 0.267 182 P C -1.040 176.275 177.300 0.024 0.000 1.200 182 P CA -0.100 62.900 63.100 -0.168 0.000 0.772 182 P CB 0.537 32.028 31.700 -0.348 0.000 0.855 183 S N 2.246 117.959 115.700 0.021 0.000 2.645 183 S HA 0.164 4.631 4.470 -0.005 0.000 0.266 183 S C 1.086 175.677 174.600 -0.015 0.000 1.258 183 S CA -0.521 57.712 58.200 0.055 0.000 0.990 183 S CB 0.232 63.464 63.200 0.055 0.000 0.967 183 S HN 0.187 nan 8.310 nan 0.000 0.556 184 L N 1.158 122.403 121.223 0.038 0.000 2.046 184 L HA -0.051 4.286 4.340 -0.005 0.000 0.208 184 L C 2.695 179.547 176.870 -0.029 0.000 1.077 184 L CA 1.873 56.725 54.840 0.019 0.000 0.747 184 L CB -1.691 40.439 42.059 0.119 0.000 0.896 184 L HN 0.782 nan 8.230 nan 0.000 0.432 185 Q N -0.924 118.875 119.800 -0.001 0.000 2.096 185 Q HA -0.134 4.203 4.340 -0.005 0.000 0.204 185 Q C 2.320 178.296 176.000 -0.041 0.000 0.982 185 Q CA 1.935 57.733 55.803 -0.008 0.000 0.850 185 Q CB -0.623 28.124 28.738 0.015 0.000 0.901 185 Q HN 0.559 nan 8.270 nan 0.000 0.422 186 A N 0.089 122.878 122.820 -0.053 0.000 1.898 186 A HA -0.103 4.214 4.320 -0.005 0.000 0.216 186 A C 1.992 179.425 177.584 -0.252 0.000 1.181 186 A CA 1.096 53.094 52.037 -0.064 0.000 0.620 186 A CB -0.617 18.387 19.000 0.006 0.000 0.819 186 A HN 0.350 nan 8.150 nan 0.000 0.442 187 L N -0.984 120.034 121.223 -0.342 0.000 2.291 187 L HA -0.081 4.256 4.340 -0.005 0.000 0.214 187 L C 2.663 179.337 176.870 -0.326 0.000 1.120 187 L CA 0.781 55.314 54.840 -0.511 0.000 0.799 187 L CB -0.315 41.358 42.059 -0.643 0.000 0.925 187 L HN 0.429 nan 8.230 nan 0.000 0.446 188 A N 0.097 122.807 122.820 -0.184 0.000 2.251 188 A HA 0.253 4.570 4.320 -0.005 0.000 0.209 188 A C 1.403 178.940 177.584 -0.078 0.000 1.187 188 A CA 0.399 52.381 52.037 -0.092 0.000 0.823 188 A CB -0.646 18.334 19.000 -0.033 0.000 0.846 188 A HN 0.318 nan 8.150 nan 0.000 0.486 189 G N 0.888 109.626 108.800 -0.103 0.000 2.699 189 G HA2 0.383 4.340 3.960 -0.005 0.000 0.246 189 G HA3 0.383 4.340 3.960 -0.005 0.000 0.246 189 G C -2.327 172.555 174.900 -0.029 0.000 1.219 189 G CA -0.784 44.289 45.100 -0.045 0.000 0.866 189 G HN 0.244 nan 8.290 nan 0.000 0.572 190 P HA 0.179 nan 4.420 nan 0.000 0.276 190 P C -0.309 177.018 177.300 0.044 0.000 1.230 190 P CA 0.112 63.224 63.100 0.020 0.000 0.776 190 P CB 0.943 32.657 31.700 0.024 0.000 0.888 191 E N -0.240 119.982 120.200 0.036 0.000 3.286 191 E HA -0.165 4.182 4.350 -0.005 0.000 0.292 191 E C 0.936 177.596 176.600 0.100 0.000 0.928 191 E CA 0.142 56.577 56.400 0.059 0.000 0.982 191 E CB -2.010 27.729 29.700 0.065 0.000 1.500 191 E HN 0.199 nan 8.360 nan 0.000 0.441 192 V N 0.493 120.427 119.914 0.032 0.000 2.343 192 V HA -0.282 3.835 4.120 -0.005 0.000 0.247 192 V C 2.476 178.569 176.094 -0.001 0.000 1.051 192 V CA 2.488 64.758 62.300 -0.051 0.000 1.036 192 V CB -0.370 31.240 31.823 -0.354 0.000 0.654 192 V HN 0.349 nan 8.190 nan 0.000 0.451 193 E N 0.329 120.523 120.200 -0.010 0.000 2.049 193 E HA -0.288 4.059 4.350 -0.005 0.000 0.198 193 E C 2.275 178.904 176.600 0.049 0.000 1.007 193 E CA 1.689 58.093 56.400 0.007 0.000 0.809 193 E CB -0.256 29.448 29.700 0.008 0.000 0.749 193 E HN 0.547 nan 8.360 nan 0.000 0.450 194 A N 0.923 123.781 122.820 0.063 0.000 1.940 194 A HA -0.247 4.069 4.320 -0.005 0.000 0.219 194 A C 2.131 179.787 177.584 0.121 0.000 1.176 194 A CA 1.907 53.983 52.037 0.065 0.000 0.631 194 A CB -0.912 18.113 19.000 0.043 0.000 0.814 194 A HN 0.450 nan 8.150 nan 0.000 0.446 195 H N 0.194 119.304 119.070 0.066 0.000 2.326 195 H HA 0.010 4.563 4.556 -0.005 0.000 0.301 195 H C 1.879 177.260 175.328 0.089 0.000 1.081 195 H CA 1.793 57.901 56.048 0.099 0.000 1.334 195 H CB -0.417 29.487 29.762 0.237 0.000 1.385 195 H HN 0.409 nan 8.280 nan 0.000 0.504 196 L N -0.003 121.355 121.223 0.225 0.000 2.131 196 L HA -0.167 4.170 4.340 -0.005 0.000 0.210 196 L C 2.885 179.790 176.870 0.057 0.000 1.092 196 L CA 1.138 56.035 54.840 0.095 0.000 0.759 196 L CB -0.301 41.766 42.059 0.012 0.000 0.903 196 L HN 0.199 nan 8.230 nan 0.000 0.435 197 R N 0.137 120.669 120.500 0.053 0.000 2.075 197 R HA -0.111 4.226 4.340 -0.005 0.000 0.232 197 R C 2.204 178.520 176.300 0.027 0.000 1.126 197 R CA 0.964 57.075 56.100 0.018 0.000 0.963 197 R CB -0.144 30.164 30.300 0.013 0.000 0.858 197 R HN 0.304 nan 8.270 nan 0.000 0.435 198 K N 0.666 121.100 120.400 0.058 0.000 2.362 198 K HA -0.075 4.242 4.320 -0.005 0.000 0.200 198 K C 1.656 178.285 176.600 0.049 0.000 1.046 198 K CA 0.824 57.137 56.287 0.043 0.000 0.952 198 K CB 0.065 32.585 32.500 0.034 0.000 0.753 198 K HN 0.279 nan 8.250 nan 0.000 0.466 199 L N 0.168 121.432 121.223 0.067 0.000 2.611 199 L HA 0.101 4.438 4.340 -0.005 0.000 0.229 199 L C 0.847 177.713 176.870 -0.007 0.000 1.137 199 L CA 0.152 55.010 54.840 0.030 0.000 0.901 199 L CB -0.152 41.919 42.059 0.021 0.000 1.098 199 L HN 0.339 nan 8.230 nan 0.000 0.456 200 G N 0.266 109.059 108.800 -0.011 0.000 2.147 200 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.244 200 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.244 200 G C 0.456 175.317 174.900 -0.064 0.000 1.005 200 G CA 0.018 45.097 45.100 -0.034 0.000 0.713 200 G HN 0.246 nan 8.290 nan 0.000 0.515 201 L N 0.519 121.699 121.223 -0.071 0.000 2.554 201 L HA 0.463 4.800 4.340 -0.005 0.000 0.226 201 L C 2.172 178.923 176.870 -0.198 0.000 1.137 201 L CA 1.954 56.724 54.840 -0.117 0.000 0.863 201 L CB -0.574 41.432 42.059 -0.088 0.000 0.985 201 L HN 1.318 nan 8.230 nan 0.000 0.451 202 G N -0.005 108.698 108.800 -0.161 0.000 2.575 202 G HA2 -0.443 3.514 3.960 -0.005 0.000 0.267 202 G HA3 -0.443 3.514 3.960 -0.005 0.000 0.267 202 G C 0.635 175.399 174.900 -0.227 0.000 1.264 202 G CA 0.558 45.537 45.100 -0.202 0.000 0.935 202 G HN 0.405 nan 8.290 nan 0.000 0.568 203 Y N 0.177 120.391 120.300 -0.144 0.000 2.465 203 Y HA 0.056 4.602 4.550 -0.005 0.000 0.289 203 Y C 2.679 178.287 175.900 -0.486 0.000 1.150 203 Y CA 1.715 59.655 58.100 -0.266 0.000 1.293 203 Y CB -0.542 37.764 38.460 -0.257 0.000 0.977 203 Y HN 0.460 nan 8.280 nan 0.000 0.556 204 R N 0.772 120.929 120.500 -0.572 0.000 2.235 204 R HA 0.038 4.375 4.340 -0.005 0.000 0.213 204 R C 2.470 178.685 176.300 -0.142 0.000 1.059 204 R CA 0.661 56.544 56.100 -0.361 0.000 0.997 204 R CB -0.338 29.849 30.300 -0.188 0.000 0.884 204 R HN 0.530 nan 8.270 nan 0.000 0.462 205 A N 1.508 124.244 122.820 -0.140 0.000 1.908 205 A HA -0.253 4.064 4.320 -0.005 0.000 0.218 205 A C 2.140 179.715 177.584 -0.015 0.000 1.181 205 A CA 1.670 53.675 52.037 -0.054 0.000 0.627 205 A CB -0.401 18.572 19.000 -0.046 0.000 0.818 205 A HN 0.209 nan 8.150 nan 0.000 0.445 206 R N -1.664 118.808 120.500 -0.045 0.000 2.081 206 R HA -0.158 4.179 4.340 -0.005 0.000 0.235 206 R C 1.915 178.309 176.300 0.157 0.000 1.131 206 R CA 1.796 57.910 56.100 0.023 0.000 0.960 206 R CB -0.613 29.683 30.300 -0.007 0.000 0.856 206 R HN 0.528 nan 8.270 nan 0.000 0.436 207 Y N -0.077 120.287 120.300 0.106 0.000 2.165 207 Y HA -0.193 4.354 4.550 -0.005 0.000 0.286 207 Y C 2.341 178.329 175.900 0.146 0.000 1.155 207 Y CA 0.924 59.093 58.100 0.116 0.000 1.164 207 Y CB -0.965 37.572 38.460 0.128 0.000 0.978 207 Y HN -0.079 nan 8.280 nan 0.000 0.513 208 V N -0.950 119.154 119.914 0.316 0.000 2.261 208 V HA -0.282 3.835 4.120 -0.005 0.000 0.246 208 V C 2.589 178.824 176.094 0.236 0.000 1.047 208 V CA 2.067 64.572 62.300 0.343 0.000 1.015 208 V CB -1.063 30.864 31.823 0.174 0.000 0.642 208 V HN 0.434 nan 8.190 nan 0.000 0.446 209 S N -0.192 115.561 115.700 0.089 0.000 2.348 209 S HA -0.192 4.274 4.470 -0.005 0.000 0.221 209 S C 2.188 176.842 174.600 0.090 0.000 1.033 209 S CA 1.739 59.954 58.200 0.024 0.000 1.010 209 S CB -0.474 62.720 63.200 -0.011 0.000 0.891 209 S HN 0.602 nan 8.310 nan 0.000 0.442 210 A N 0.744 123.636 122.820 0.121 0.000 1.892 210 A HA -0.103 4.214 4.320 -0.005 0.000 0.218 210 A C 2.478 180.138 177.584 0.126 0.000 1.188 210 A CA 2.447 54.553 52.037 0.116 0.000 0.631 210 A CB -1.353 17.735 19.000 0.146 0.000 0.822 210 A HN 0.586 nan 8.150 nan 0.000 0.447 211 S N -0.736 115.076 115.700 0.187 0.000 2.383 211 S HA 0.058 4.525 4.470 -0.005 0.000 0.227 211 S C 2.272 177.030 174.600 0.263 0.000 1.026 211 S CA 1.020 59.327 58.200 0.178 0.000 0.981 211 S CB -0.389 62.889 63.200 0.130 0.000 0.818 211 S HN 0.802 nan 8.310 nan 0.000 0.472 212 A N 1.909 124.947 122.820 0.364 0.000 1.902 212 A HA -0.093 4.223 4.320 -0.005 0.000 0.217 212 A C 2.134 179.802 177.584 0.140 0.000 1.181 212 A CA 1.229 53.449 52.037 0.305 0.000 0.623 212 A CB -0.421 18.619 19.000 0.067 0.000 0.818 212 A HN 0.411 nan 8.150 nan 0.000 0.443 213 R N -0.576 119.973 120.500 0.082 0.000 2.092 213 R HA -0.030 4.307 4.340 -0.005 0.000 0.231 213 R C 2.475 178.786 176.300 0.017 0.000 1.119 213 R CA 1.100 57.222 56.100 0.037 0.000 0.970 213 R CB -0.449 29.865 30.300 0.022 0.000 0.864 213 R HN 0.507 nan 8.270 nan 0.000 0.440 214 A N 1.258 124.088 122.820 0.017 0.000 1.902 214 A HA -0.149 4.168 4.320 -0.005 0.000 0.217 214 A C 2.127 179.650 177.584 -0.103 0.000 1.181 214 A CA 1.255 53.264 52.037 -0.047 0.000 0.623 214 A CB -0.456 18.516 19.000 -0.047 0.000 0.818 214 A HN 0.182 nan 8.150 nan 0.000 0.443 215 I N -1.249 119.304 120.570 -0.029 0.000 2.252 215 I HA -0.188 3.979 4.170 -0.005 0.000 0.245 215 I C 2.336 178.447 176.117 -0.009 0.000 1.102 215 I CA 0.806 62.089 61.300 -0.029 0.000 1.385 215 I CB -0.228 37.881 38.000 0.182 0.000 1.064 215 I HN 0.250 nan 8.210 nan 0.000 0.414 216 L N 0.811 122.053 121.223 0.033 0.000 2.072 216 L HA -0.148 4.189 4.340 -0.005 0.000 0.205 216 L C 2.058 178.925 176.870 -0.006 0.000 1.079 216 L CA 1.809 56.667 54.840 0.030 0.000 0.752 216 L CB -0.536 41.548 42.059 0.041 0.000 0.906 216 L HN 0.381 nan 8.230 nan 0.000 0.436 217 E N -2.427 117.757 120.200 -0.027 0.000 2.651 217 E HA 0.116 4.463 4.350 -0.005 0.000 0.208 217 E C 0.604 177.164 176.600 -0.067 0.000 0.997 217 E CA 0.055 56.433 56.400 -0.037 0.000 1.020 217 E CB 0.331 30.019 29.700 -0.020 0.000 1.052 217 E HN 0.477 nan 8.360 nan 0.000 0.465 218 E N -0.048 120.082 120.200 -0.117 0.000 2.614 218 E HA 0.055 4.402 4.350 -0.005 0.000 0.201 218 E C 1.143 177.586 176.600 -0.261 0.000 0.889 218 E CA 0.077 56.381 56.400 -0.159 0.000 1.564 218 E CB 0.626 30.231 29.700 -0.158 0.000 1.623 218 E HN 0.008 nan 8.360 nan 0.000 0.898 219 Q N -0.399 119.173 119.800 -0.380 0.000 2.247 219 Q HA 0.212 4.549 4.340 -0.005 0.000 0.211 219 Q C 0.867 176.642 176.000 -0.375 0.000 0.861 219 Q CA 0.779 56.178 55.803 -0.674 0.000 0.949 219 Q CB 1.908 29.723 28.738 -1.538 0.000 1.115 219 Q HN 0.383 nan 8.270 nan 0.000 0.507 220 G N 0.157 108.871 108.800 -0.144 0.000 2.159 220 G HA2 -0.091 3.866 3.960 -0.005 0.000 0.227 220 G HA3 -0.091 3.866 3.960 -0.005 0.000 0.227 220 G C 0.590 175.537 174.900 0.078 0.000 0.986 220 G CA 0.129 45.229 45.100 -0.001 0.000 0.651 220 G HN 0.756 nan 8.290 nan 0.000 0.523 221 G N -1.052 107.794 108.800 0.076 0.000 2.642 221 G HA2 0.041 3.998 3.960 -0.005 0.000 0.231 221 G HA3 0.041 3.998 3.960 -0.005 0.000 0.231 221 G C 0.831 175.864 174.900 0.223 0.000 1.338 221 G CA 0.373 45.552 45.100 0.132 0.000 0.883 221 G HN 1.586 nan 8.290 nan 0.000 0.570 222 L N 0.534 121.865 121.223 0.180 0.000 2.081 222 L HA 0.091 4.428 4.340 -0.005 0.000 0.212 222 L C 3.295 180.264 176.870 0.164 0.000 1.080 222 L CA 3.477 58.423 54.840 0.176 0.000 0.754 222 L CB -1.114 41.024 42.059 0.131 0.000 0.893 222 L HN 1.651 nan 8.230 nan 0.000 0.433 223 A N -1.319 121.592 122.820 0.152 0.000 1.940 223 A HA -0.305 4.012 4.320 -0.005 0.000 0.219 223 A C 2.117 179.797 177.584 0.159 0.000 1.176 223 A CA 1.811 53.925 52.037 0.128 0.000 0.631 223 A CB -1.478 17.591 19.000 0.114 0.000 0.814 223 A HN 0.784 nan 8.150 nan 0.000 0.446 224 W N 0.258 121.574 121.300 0.026 0.000 2.358 224 W HA -0.133 4.524 4.660 -0.004 0.000 0.303 224 W C 1.807 178.336 176.519 0.017 0.000 1.208 224 W CA 1.712 59.069 57.345 0.019 0.000 1.274 224 W CB -0.353 29.118 29.460 0.018 0.000 1.138 224 W HN 0.258 nan 8.180 nan 0.000 0.515 225 L N 0.458 121.648 121.223 -0.054 0.000 1.988 225 L HA -0.245 4.092 4.340 -0.005 0.000 0.207 225 L C 2.588 179.332 176.870 -0.209 0.000 1.071 225 L CA 1.969 56.634 54.840 -0.292 0.000 0.744 225 L CB -0.824 41.214 42.059 -0.035 0.000 0.893 225 L HN 0.076 nan 8.230 nan 0.000 0.433 226 Q N -0.787 118.972 119.800 -0.069 0.000 2.297 226 Q HA -0.287 4.050 4.340 -0.005 0.000 0.208 226 Q C 1.984 177.943 176.000 -0.068 0.000 0.981 226 Q CA 1.310 57.085 55.803 -0.046 0.000 0.876 226 Q CB -0.198 28.543 28.738 0.006 0.000 0.921 226 Q HN 0.545 nan 8.270 nan 0.000 0.446 227 Q N 0.818 120.562 119.800 -0.092 0.000 2.172 227 Q HA -0.138 4.199 4.340 -0.005 0.000 0.200 227 Q C 1.709 177.632 176.000 -0.127 0.000 0.964 227 Q CA 0.793 56.545 55.803 -0.084 0.000 0.855 227 Q CB 0.156 28.860 28.738 -0.056 0.000 0.918 227 Q HN 0.329 nan 8.270 nan 0.000 0.444 228 L N 1.214 122.303 121.223 -0.223 0.000 2.353 228 L HA -0.096 4.241 4.340 -0.005 0.000 0.220 228 L C 2.463 179.261 176.870 -0.120 0.000 1.133 228 L CA 1.360 56.072 54.840 -0.213 0.000 0.798 228 L CB -0.872 40.990 42.059 -0.328 0.000 0.922 228 L HN 0.218 nan 8.230 nan 0.000 0.445 229 R N -0.268 120.174 120.500 -0.096 0.000 2.152 229 R HA -0.168 4.169 4.340 -0.005 0.000 0.232 229 R C 1.597 177.875 176.300 -0.038 0.000 1.117 229 R CA 1.226 57.291 56.100 -0.057 0.000 0.981 229 R CB 0.197 30.471 30.300 -0.043 0.000 0.870 229 R HN 0.256 nan 8.270 nan 0.000 0.451 230 E N -0.465 119.713 120.200 -0.037 0.000 2.452 230 E HA 0.128 4.475 4.350 -0.005 0.000 0.197 230 E C -0.097 176.491 176.600 -0.020 0.000 1.022 230 E CA 0.033 56.420 56.400 -0.022 0.000 0.890 230 E CB 0.799 30.490 29.700 -0.015 0.000 0.918 230 E HN 0.126 nan 8.360 nan 0.000 0.496 231 S N 0.190 115.871 115.700 -0.032 0.000 2.634 231 S HA 0.285 4.752 4.470 -0.005 0.000 0.261 231 S C 0.292 174.890 174.600 -0.004 0.000 1.271 231 S CA -0.576 57.610 58.200 -0.024 0.000 0.985 231 S CB 0.956 64.128 63.200 -0.047 0.000 0.968 231 S HN 0.267 nan 8.310 nan 0.000 0.568 232 S N 0.388 116.092 115.700 0.007 0.000 2.610 232 S HA 0.225 4.692 4.470 -0.005 0.000 0.273 232 S C 0.803 175.447 174.600 0.073 0.000 1.274 232 S CA -0.538 57.683 58.200 0.036 0.000 1.023 232 S CB 0.130 63.343 63.200 0.022 0.000 0.962 232 S HN 0.697 nan 8.310 nan 0.000 0.523 233 Y N 2.490 122.773 120.300 -0.029 0.000 2.069 233 Y HA -0.223 4.324 4.550 -0.005 0.000 0.278 233 Y C 1.896 177.798 175.900 0.004 0.000 1.175 233 Y CA 2.581 60.670 58.100 -0.019 0.000 1.134 233 Y CB -0.997 37.445 38.460 -0.031 0.000 0.965 233 Y HN 0.850 nan 8.280 nan 0.000 0.498 234 E N 0.204 120.261 120.200 -0.238 0.000 2.077 234 E HA -0.172 4.175 4.350 -0.005 0.000 0.193 234 E C 2.191 178.702 176.600 -0.149 0.000 0.989 234 E CA 1.546 57.752 56.400 -0.323 0.000 0.800 234 E CB -0.204 29.381 29.700 -0.193 0.000 0.746 234 E HN 0.506 nan 8.360 nan 0.000 0.452 235 E N 0.285 120.444 120.200 -0.068 0.000 2.017 235 E HA -0.175 4.171 4.350 -0.005 0.000 0.193 235 E C 2.161 178.743 176.600 -0.029 0.000 0.997 235 E CA 1.189 57.570 56.400 -0.031 0.000 0.804 235 E CB -0.508 29.181 29.700 -0.018 0.000 0.757 235 E HN 0.261 nan 8.360 nan 0.000 0.448 236 A N 1.834 124.635 122.820 -0.032 0.000 1.892 236 A HA -0.265 4.052 4.320 -0.005 0.000 0.218 236 A C 2.173 179.736 177.584 -0.035 0.000 1.188 236 A CA 2.090 54.094 52.037 -0.054 0.000 0.631 236 A CB -1.035 17.956 19.000 -0.015 0.000 0.822 236 A HN 0.372 nan 8.150 nan 0.000 0.447 237 H N -0.352 118.654 119.070 -0.105 0.000 2.387 237 H HA -0.095 4.458 4.556 -0.005 0.000 0.299 237 H C 2.072 177.349 175.328 -0.084 0.000 1.090 237 H CA 1.861 57.845 56.048 -0.107 0.000 1.332 237 H CB -0.022 29.594 29.762 -0.243 0.000 1.386 237 H HN 0.324 nan 8.280 nan 0.000 0.516 238 K N 1.025 121.472 120.400 0.080 0.000 2.002 238 K HA -0.049 4.268 4.320 -0.005 0.000 0.209 238 K C 2.264 178.897 176.600 0.055 0.000 1.048 238 K CA 1.261 57.589 56.287 0.069 0.000 0.930 238 K CB -0.604 31.918 32.500 0.037 0.000 0.714 238 K HN 0.316 nan 8.250 nan 0.000 0.438 239 A N 1.406 124.264 122.820 0.063 0.000 1.908 239 A HA -0.124 4.193 4.320 -0.005 0.000 0.218 239 A C 2.434 180.149 177.584 0.219 0.000 1.181 239 A CA 1.422 53.571 52.037 0.188 0.000 0.627 239 A CB -0.604 18.497 19.000 0.168 0.000 0.818 239 A HN 0.326 nan 8.150 nan 0.000 0.445 240 L N -0.901 120.335 121.223 0.022 0.000 2.083 240 L HA -0.223 4.114 4.340 -0.005 0.000 0.209 240 L C 2.433 179.291 176.870 -0.019 0.000 1.083 240 L CA 0.965 55.800 54.840 -0.007 0.000 0.752 240 L CB -0.641 41.321 42.059 -0.161 0.000 0.899 240 L HN 0.453 nan 8.230 nan 0.000 0.433 241 C N -0.100 119.158 119.300 -0.069 0.000 2.430 241 C HA -0.086 4.370 4.460 -0.005 0.000 0.288 241 C C 2.654 177.636 174.990 -0.014 0.000 1.448 241 C CA 0.263 59.244 59.018 -0.062 0.000 1.784 241 C CB -1.035 26.679 27.740 -0.044 0.000 1.776 241 C HN 0.440 nan 8.230 nan 0.000 0.547 242 I N 0.427 121.018 120.570 0.035 0.000 2.315 242 I HA -0.115 4.052 4.170 -0.005 0.000 0.248 242 I C 1.016 177.130 176.117 -0.005 0.000 1.117 242 I CA 0.901 62.215 61.300 0.025 0.000 1.404 242 I CB -0.254 37.776 38.000 0.051 0.000 1.071 242 I HN 0.233 nan 8.210 nan 0.000 0.419 243 L N 2.082 123.313 121.223 0.013 0.000 2.456 243 L HA 0.110 4.447 4.340 -0.005 0.000 0.272 243 L C -2.182 174.646 176.870 -0.070 0.000 1.189 243 L CA -1.681 53.150 54.840 -0.015 0.000 0.846 243 L CB -0.557 41.506 42.059 0.007 0.000 1.111 243 L HN -0.191 nan 8.230 nan 0.000 0.475 244 P HA 0.093 nan 4.420 nan 0.000 0.271 244 P C 0.719 177.815 177.300 -0.341 0.000 1.220 244 P CA 0.556 63.577 63.100 -0.131 0.000 0.768 244 P CB 1.015 32.732 31.700 0.028 0.000 0.848 245 G N 1.765 110.090 108.800 -0.791 0.000 2.199 245 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.254 245 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.254 245 G C 0.007 174.677 174.900 -0.382 0.000 0.982 245 G CA -0.183 44.254 45.100 -1.105 0.000 0.632 245 G HN 0.510 nan 8.290 nan 0.000 0.529 246 V N 1.975 121.740 119.914 -0.248 0.000 2.288 246 V HA 0.677 4.793 4.120 -0.005 0.000 0.266 246 V C 1.172 177.196 176.094 -0.117 0.000 1.048 246 V CA 0.138 62.353 62.300 -0.141 0.000 0.842 246 V CB 0.633 32.384 31.823 -0.121 0.000 1.064 246 V HN 0.652 nan 8.190 nan 0.000 0.472 247 G N 3.055 111.808 108.800 -0.078 0.000 2.606 247 G HA2 0.353 4.310 3.960 -0.005 0.000 0.262 247 G HA3 0.353 4.310 3.960 -0.005 0.000 0.262 247 G C 1.184 176.071 174.900 -0.020 0.000 1.394 247 G CA 0.502 45.581 45.100 -0.035 0.000 1.044 247 G HN 0.594 nan 8.290 nan 0.000 0.553 248 T N -1.263 113.330 114.554 0.065 0.000 2.788 248 T HA -0.111 4.236 4.350 -0.005 0.000 0.268 248 T C 2.016 176.820 174.700 0.173 0.000 1.044 248 T CA 1.567 63.774 62.100 0.178 0.000 1.139 248 T CB -0.146 68.860 68.868 0.229 0.000 0.867 248 T HN 0.438 nan 8.240 nan 0.000 0.454 249 K N 0.933 121.401 120.400 0.114 0.000 2.001 249 K HA -0.052 4.264 4.320 -0.005 0.000 0.208 249 K C 2.311 178.919 176.600 0.014 0.000 1.048 249 K CA 1.249 57.591 56.287 0.092 0.000 0.932 249 K CB -0.456 32.112 32.500 0.113 0.000 0.715 249 K HN 0.270 nan 8.250 nan 0.000 0.437 250 V N 1.629 121.547 119.914 0.007 0.000 2.332 250 V HA -0.263 3.854 4.120 -0.005 0.000 0.248 250 V C 2.525 178.541 176.094 -0.129 0.000 1.055 250 V CA 2.014 64.297 62.300 -0.028 0.000 1.038 250 V CB -0.761 31.072 31.823 0.018 0.000 0.651 250 V HN 0.490 nan 8.190 nan 0.000 0.450 251 A N -0.433 122.281 122.820 -0.177 0.000 1.908 251 A HA -0.271 4.046 4.320 -0.005 0.000 0.218 251 A C 2.073 179.557 177.584 -0.165 0.000 1.181 251 A CA 2.048 53.899 52.037 -0.309 0.000 0.627 251 A CB -0.612 17.927 19.000 -0.769 0.000 0.818 251 A HN 0.544 nan 8.150 nan 0.000 0.445 252 D N -0.456 119.942 120.400 -0.003 0.000 2.117 252 D HA -0.122 4.515 4.640 -0.005 0.000 0.197 252 D C 2.090 178.316 176.300 -0.123 0.000 0.987 252 D CA 1.423 55.492 54.000 0.114 0.000 0.829 252 D CB -0.430 40.466 40.800 0.159 0.000 0.961 252 D HN 0.446 nan 8.370 nan 0.000 0.460 253 C N 0.647 119.777 119.300 -0.283 0.000 2.413 253 C HA -0.118 4.338 4.460 -0.005 0.000 0.276 253 C C 2.874 177.551 174.990 -0.521 0.000 1.236 253 C CA 0.180 58.833 59.018 -0.608 0.000 1.735 253 C CB -1.007 26.033 27.740 -1.168 0.000 2.031 253 C HN 0.345 nan 8.230 nan 0.000 0.474 254 I N 0.001 120.360 120.570 -0.351 0.000 2.252 254 I HA -0.218 3.949 4.170 -0.005 0.000 0.245 254 I C 2.586 178.607 176.117 -0.160 0.000 1.102 254 I CA 1.355 62.525 61.300 -0.217 0.000 1.385 254 I CB -0.612 37.294 38.000 -0.157 0.000 1.064 254 I HN 0.381 nan 8.210 nan 0.000 0.414 255 C N 0.397 119.633 119.300 -0.108 0.000 2.413 255 C HA -0.166 4.291 4.460 -0.005 0.000 0.276 255 C C 2.783 177.706 174.990 -0.111 0.000 1.236 255 C CA 0.694 59.686 59.018 -0.044 0.000 1.735 255 C CB -0.962 26.856 27.740 0.130 0.000 2.031 255 C HN 0.521 nan 8.230 nan 0.000 0.474 256 L N 0.301 121.424 121.223 -0.168 0.000 2.027 256 L HA -0.026 4.311 4.340 -0.005 0.000 0.206 256 L C 2.200 178.945 176.870 -0.207 0.000 1.074 256 L CA 2.074 56.796 54.840 -0.197 0.000 0.745 256 L CB -0.502 41.412 42.059 -0.242 0.000 0.898 256 L HN 0.295 nan 8.230 nan 0.000 0.433 257 M N -1.808 117.646 119.600 -0.243 0.000 2.510 257 M HA 0.205 4.682 4.480 -0.005 0.000 0.256 257 M C 1.483 177.697 176.300 -0.144 0.000 1.132 257 M CA 0.833 55.997 55.300 -0.227 0.000 1.105 257 M CB 0.186 32.640 32.600 -0.243 0.000 1.375 257 M HN 0.385 nan 8.290 nan 0.000 0.477 258 A N -0.552 122.200 122.820 -0.114 0.000 2.474 258 A HA 0.392 4.709 4.320 -0.005 0.000 0.221 258 A C 1.168 178.716 177.584 -0.061 0.000 1.298 258 A CA -0.165 51.830 52.037 -0.070 0.000 1.008 258 A CB 0.431 19.399 19.000 -0.053 0.000 1.217 258 A HN 0.369 nan 8.150 nan 0.000 0.553 259 L N 0.094 121.275 121.223 -0.071 0.000 3.014 259 L HA 0.239 4.576 4.340 -0.005 0.000 0.263 259 L C -0.674 176.170 176.870 -0.044 0.000 1.207 259 L CA -0.250 54.555 54.840 -0.059 0.000 1.017 259 L CB 0.153 42.169 42.059 -0.071 0.000 1.360 259 L HN 0.142 nan 8.230 nan 0.000 0.560 260 D N 1.255 121.634 120.400 -0.036 0.000 2.689 260 D HA -0.150 4.487 4.640 -0.005 0.000 0.237 260 D C 0.005 176.270 176.300 -0.059 0.000 1.148 260 D CA 0.825 54.814 54.000 -0.019 0.000 0.656 260 D CB -0.604 40.192 40.800 -0.006 0.000 1.050 260 D HN 0.283 nan 8.370 nan 0.000 0.426 261 K N 0.343 120.688 120.400 -0.091 0.000 2.459 261 K HA 0.190 4.506 4.320 -0.005 0.000 0.218 261 K C -1.546 174.913 176.600 -0.235 0.000 1.067 261 K CA -1.459 54.724 56.287 -0.174 0.000 1.045 261 K CB 1.552 33.950 32.500 -0.170 0.000 1.623 261 K HN 0.074 nan 8.250 nan 0.000 0.509 262 P HA -0.215 nan 4.420 nan 0.000 0.226 262 P C 0.872 178.050 177.300 -0.202 0.000 1.146 262 P CA 1.207 64.190 63.100 -0.196 0.000 0.773 262 P CB 0.405 31.588 31.700 -0.861 0.000 0.772 263 Q N -0.610 118.997 119.800 -0.321 0.000 2.392 263 Q HA 0.166 4.503 4.340 -0.005 0.000 0.203 263 Q C 0.665 176.424 176.000 -0.402 0.000 0.917 263 Q CA 0.045 55.683 55.803 -0.274 0.000 0.939 263 Q CB -0.376 28.221 28.738 -0.235 0.000 1.063 263 Q HN 0.039 nan 8.270 nan 0.000 0.516 264 A N 1.362 123.827 122.820 -0.592 0.000 2.454 264 A HA 0.432 4.749 4.320 -0.005 0.000 0.260 264 A C -0.370 177.097 177.584 -0.195 0.000 1.106 264 A CA -0.312 51.396 52.037 -0.550 0.000 0.780 264 A CB 0.618 19.341 19.000 -0.462 0.000 1.044 264 A HN 0.149 nan 8.150 nan 0.000 0.498 265 V N 6.284 126.156 119.914 -0.069 0.000 2.325 265 V HA 0.267 4.384 4.120 -0.005 0.000 0.280 265 V C -2.416 173.680 176.094 0.004 0.000 1.016 265 V CA -1.449 60.832 62.300 -0.032 0.000 0.818 265 V CB 1.397 33.238 31.823 0.030 0.000 1.019 265 V HN 0.783 nan 8.190 nan 0.000 0.434 266 P HA 0.134 nan 4.420 nan 0.000 0.270 266 P C -0.354 176.976 177.300 0.050 0.000 1.242 266 P CA 0.152 63.243 63.100 -0.016 0.000 0.768 266 P CB 0.638 32.261 31.700 -0.128 0.000 0.820 267 V N 5.206 125.196 119.914 0.126 0.000 2.406 267 V HA 0.291 4.408 4.120 -0.005 0.000 0.272 267 V C 0.547 176.805 176.094 0.274 0.000 1.043 267 V CA 0.199 62.624 62.300 0.208 0.000 0.915 267 V CB 0.925 32.886 31.823 0.230 0.000 0.988 267 V HN 0.671 nan 8.190 nan 0.000 0.466 268 D N 3.953 124.559 120.400 0.343 0.000 2.867 268 D HA 0.157 4.794 4.640 -0.005 0.000 0.308 268 D C 0.974 177.518 176.300 0.407 0.000 1.202 268 D CA -0.315 53.890 54.000 0.340 0.000 1.035 268 D CB 1.548 42.550 40.800 0.337 0.000 1.427 268 D HN 0.144 nan 8.370 nan 0.000 0.570 269 V N 0.108 120.189 119.914 0.279 0.000 2.343 269 V HA -0.224 3.893 4.120 -0.005 0.000 0.247 269 V C 2.094 178.332 176.094 0.240 0.000 1.051 269 V CA 1.832 64.245 62.300 0.188 0.000 1.036 269 V CB -0.959 30.874 31.823 0.016 0.000 0.654 269 V HN 0.485 nan 8.190 nan 0.000 0.451 270 H N -0.669 118.587 119.070 0.312 0.000 2.321 270 H HA -0.096 4.457 4.556 -0.005 0.000 0.300 270 H C 2.387 177.895 175.328 0.301 0.000 1.087 270 H CA 2.157 58.364 56.048 0.266 0.000 1.319 270 H CB -0.278 29.596 29.762 0.187 0.000 1.379 270 H HN 0.364 nan 8.280 nan 0.000 0.501 271 M N -1.012 118.859 119.600 0.451 0.000 2.213 271 M HA -0.170 4.307 4.480 -0.005 0.000 0.263 271 M C 2.124 178.613 176.300 0.314 0.000 1.062 271 M CA 0.775 56.264 55.300 0.313 0.000 1.105 271 M CB -1.254 31.473 32.600 0.212 0.000 1.385 271 M HN 0.298 nan 8.290 nan 0.000 0.417 272 W N -0.039 121.399 121.300 0.231 0.000 2.381 272 W HA -0.139 4.518 4.660 -0.005 0.000 0.301 272 W C 2.728 179.392 176.519 0.241 0.000 1.205 272 W CA 1.744 59.206 57.345 0.195 0.000 1.285 272 W CB -0.779 28.777 29.460 0.160 0.000 1.133 272 W HN 0.414 nan 8.180 nan 0.000 0.521 273 H N -0.401 118.877 119.070 0.346 0.000 2.326 273 H HA -0.166 4.387 4.556 -0.005 0.000 0.301 273 H C 2.124 177.574 175.328 0.202 0.000 1.081 273 H CA 1.917 58.103 56.048 0.230 0.000 1.334 273 H CB -0.128 29.727 29.762 0.154 0.000 1.385 273 H HN 0.048 nan 8.280 nan 0.000 0.504 274 I N 0.862 121.559 120.570 0.211 0.000 2.163 274 I HA -0.302 3.865 4.170 -0.005 0.000 0.243 274 I C 2.954 179.235 176.117 0.273 0.000 1.085 274 I CA 1.103 62.503 61.300 0.167 0.000 1.347 274 I CB -0.414 37.742 38.000 0.261 0.000 1.044 274 I HN 0.344 nan 8.210 nan 0.000 0.408 275 A N 0.138 123.141 122.820 0.304 0.000 1.883 275 A HA -0.274 4.043 4.320 -0.005 0.000 0.217 275 A C 2.248 179.918 177.584 0.143 0.000 1.186 275 A CA 1.765 53.913 52.037 0.185 0.000 0.624 275 A CB -0.661 18.166 19.000 -0.288 0.000 0.822 275 A HN 0.503 nan 8.150 nan 0.000 0.444 276 Q N -1.331 118.542 119.800 0.122 0.000 2.049 276 Q HA -0.119 4.218 4.340 -0.005 0.000 0.198 276 Q C 2.438 178.454 176.000 0.026 0.000 0.971 276 Q CA 1.403 57.245 55.803 0.065 0.000 0.833 276 Q CB -0.176 28.667 28.738 0.174 0.000 0.896 276 Q HN 0.679 nan 8.270 nan 0.000 0.434 277 R N 0.551 121.049 120.500 -0.004 0.000 2.073 277 R HA -0.117 4.220 4.340 -0.005 0.000 0.229 277 R C 0.843 177.052 176.300 -0.151 0.000 1.120 277 R CA 1.518 57.562 56.100 -0.093 0.000 0.967 277 R CB 0.259 30.399 30.300 -0.266 0.000 0.862 277 R HN 0.228 nan 8.270 nan 0.000 0.436 278 D N -1.297 118.977 120.400 -0.210 0.000 2.367 278 D HA -0.023 4.614 4.640 -0.005 0.000 0.207 278 D C 0.352 176.228 176.300 -0.707 0.000 1.034 278 D CA 0.721 54.377 54.000 -0.573 0.000 0.861 278 D CB 0.444 40.637 40.800 -1.012 0.000 0.943 278 D HN 0.329 nan 8.370 nan 0.000 0.515 279 Y N -0.089 120.156 120.300 -0.092 0.000 2.563 279 Y HA 0.142 4.689 4.550 -0.005 0.000 0.250 279 Y C 0.570 176.444 175.900 -0.043 0.000 1.126 279 Y CA -0.367 57.726 58.100 -0.012 0.000 1.231 279 Y CB 0.501 39.020 38.460 0.098 0.000 1.288 279 Y HN -0.271 nan 8.280 nan 0.000 0.537 280 S N 0.071 115.786 115.700 0.024 0.000 3.581 280 S HA -0.271 4.196 4.470 -0.005 0.000 0.354 280 S C -0.084 174.391 174.600 -0.208 0.000 1.059 280 S CA 0.580 58.739 58.200 -0.068 0.000 1.060 280 S CB -1.644 61.553 63.200 -0.005 0.000 0.908 280 S HN 0.624 nan 8.310 nan 0.000 0.475 281 W N 2.862 123.894 121.300 -0.448 0.000 2.170 281 W HA 0.495 5.152 4.660 -0.005 0.000 0.336 281 W C 0.409 176.450 176.519 -0.796 0.000 1.283 281 W CA 0.436 57.383 57.345 -0.663 0.000 1.224 281 W CB 0.451 29.358 29.460 -0.923 0.000 1.132 281 W HN 0.336 nan 8.180 nan 0.000 0.571 282 H N 4.111 122.344 119.070 -1.394 0.000 2.974 282 H HA 0.256 4.809 4.556 -0.005 0.000 0.366 282 H C -2.313 171.926 175.328 -1.815 0.000 1.155 282 H CA -1.823 53.507 56.048 -1.197 0.000 1.186 282 H CB 1.518 30.940 29.762 -0.566 0.000 1.799 282 H HN 0.089 nan 8.280 nan 0.000 0.541 283 P HA 0.019 nan 4.420 nan 0.000 0.268 283 P C 0.724 177.782 177.300 -0.404 0.000 1.205 283 P CA 0.314 62.982 63.100 -0.720 0.000 0.771 283 P CB 1.076 32.688 31.700 -0.146 0.000 0.858 284 T N -3.088 111.313 114.554 -0.254 0.000 3.125 284 T HA -0.028 4.318 4.350 -0.005 0.000 0.252 284 T C 1.485 176.143 174.700 -0.070 0.000 0.981 284 T CA 0.772 62.777 62.100 -0.158 0.000 1.069 284 T CB -1.160 67.621 68.868 -0.145 0.000 1.091 284 T HN 0.377 nan 8.240 nan 0.000 0.460 285 T N 0.359 114.897 114.554 -0.026 0.000 3.118 285 T HA 0.237 4.584 4.350 -0.005 0.000 0.260 285 T C 0.875 175.583 174.700 0.013 0.000 1.139 285 T CA 0.369 62.470 62.100 0.001 0.000 1.085 285 T CB -0.255 68.628 68.868 0.024 0.000 0.934 285 T HN 0.424 nan 8.240 nan 0.000 0.518 286 S N 0.116 115.824 115.700 0.015 0.000 2.568 286 S HA 0.418 4.885 4.470 -0.005 0.000 0.302 286 S C 0.610 175.217 174.600 0.011 0.000 1.082 286 S CA -0.778 57.442 58.200 0.034 0.000 1.009 286 S CB 1.880 65.131 63.200 0.085 0.000 1.069 286 S HN 0.288 nan 8.310 nan 0.000 0.500 287 Q N 2.331 122.141 119.800 0.017 0.000 2.204 287 Q HA 0.434 4.771 4.340 -0.005 0.000 0.198 287 Q C 0.825 176.833 176.000 0.013 0.000 0.946 287 Q CA 0.814 56.619 55.803 0.003 0.000 0.859 287 Q CB -0.768 27.972 28.738 0.002 0.000 0.946 287 Q HN 0.694 nan 8.270 nan 0.000 0.474 288 A N 2.242 125.084 122.820 0.037 0.000 2.498 288 A HA 0.183 4.500 4.320 -0.005 0.000 0.239 288 A C 0.671 178.301 177.584 0.076 0.000 1.068 288 A CA -0.066 52.000 52.037 0.048 0.000 0.766 288 A CB 0.176 19.211 19.000 0.059 0.000 1.003 288 A HN 0.419 nan 8.150 nan 0.000 0.497 289 K N 2.249 122.688 120.400 0.064 0.000 2.374 289 K HA 0.284 4.601 4.320 -0.005 0.000 0.196 289 K C 0.609 177.309 176.600 0.167 0.000 1.023 289 K CA 0.538 56.888 56.287 0.106 0.000 1.103 289 K CB 0.301 32.834 32.500 0.055 0.000 0.848 289 K HN 0.608 nan 8.250 nan 0.000 0.528 290 G N 1.538 110.376 108.800 0.063 0.000 2.816 290 G HA2 0.453 4.410 3.960 -0.005 0.000 0.288 290 G HA3 0.453 4.410 3.960 -0.005 0.000 0.288 290 G C -3.050 171.642 174.900 -0.346 0.000 1.334 290 G CA -1.933 43.069 45.100 -0.162 0.000 0.978 290 G HN -0.154 nan 8.290 nan 0.000 0.493 291 P HA 0.228 nan 4.420 nan 0.000 0.264 291 P C -0.213 176.992 177.300 -0.158 0.000 1.193 291 P CA 0.294 62.998 63.100 -0.659 0.000 0.763 291 P CB 1.092 32.266 31.700 -0.877 0.000 0.810 292 S N 2.707 118.435 115.700 0.047 0.000 2.636 292 S HA 0.477 4.944 4.470 -0.005 0.000 0.268 292 S C -2.471 172.202 174.600 0.121 0.000 1.159 292 S CA -1.170 57.068 58.200 0.063 0.000 0.815 292 S CB 1.291 64.529 63.200 0.064 0.000 1.130 292 S HN 0.112 nan 8.310 nan 0.000 0.471 293 P HA -0.214 nan 4.420 nan 0.000 0.216 293 P C 1.475 178.844 177.300 0.114 0.000 1.150 293 P CA 1.823 64.982 63.100 0.098 0.000 0.837 293 P CB -0.148 31.593 31.700 0.067 0.000 0.786 294 Q N 0.254 120.122 119.800 0.113 0.000 2.020 294 Q HA -0.095 4.242 4.340 -0.005 0.000 0.198 294 Q C 2.140 178.248 176.000 0.180 0.000 0.974 294 Q CA 2.181 58.055 55.803 0.117 0.000 0.829 294 Q CB -1.857 26.937 28.738 0.093 0.000 0.894 294 Q HN 0.238 nan 8.270 nan 0.000 0.433 295 T N -0.410 114.299 114.554 0.258 0.000 2.821 295 T HA -0.087 4.260 4.350 -0.005 0.000 0.267 295 T C 1.658 176.630 174.700 0.453 0.000 1.046 295 T CA 1.233 63.589 62.100 0.427 0.000 1.139 295 T CB -0.331 68.917 68.868 0.633 0.000 0.871 295 T HN 0.197 nan 8.240 nan 0.000 0.454 296 N N 1.528 120.480 118.700 0.420 0.000 2.120 296 N HA -0.045 4.692 4.740 -0.005 0.000 0.188 296 N C 1.792 177.406 175.510 0.173 0.000 1.024 296 N CA 1.257 54.530 53.050 0.371 0.000 0.852 296 N CB -0.341 38.340 38.487 0.322 0.000 1.003 296 N HN 0.585 nan 8.380 nan 0.000 0.424 297 K N 1.260 121.744 120.400 0.141 0.000 2.026 297 K HA -0.135 4.181 4.320 -0.005 0.000 0.208 297 K C 1.880 178.511 176.600 0.051 0.000 1.048 297 K CA 1.239 57.568 56.287 0.070 0.000 0.929 297 K CB -0.027 32.504 32.500 0.052 0.000 0.713 297 K HN 0.170 nan 8.250 nan 0.000 0.439 298 E N 0.728 120.986 120.200 0.098 0.000 2.085 298 E HA -0.206 4.141 4.350 -0.005 0.000 0.194 298 E C 2.126 178.717 176.600 -0.014 0.000 0.994 298 E CA 0.862 57.332 56.400 0.116 0.000 0.801 298 E CB -0.055 29.793 29.700 0.247 0.000 0.743 298 E HN 0.341 nan 8.360 nan 0.000 0.453 299 L N 0.161 121.241 121.223 -0.239 0.000 2.079 299 L HA -0.130 4.207 4.340 -0.005 0.000 0.210 299 L C 2.396 179.031 176.870 -0.393 0.000 1.081 299 L CA 1.604 55.964 54.840 -0.800 0.000 0.752 299 L CB -0.677 40.782 42.059 -1.001 0.000 0.896 299 L HN 0.337 nan 8.230 nan 0.000 0.433 300 G N -0.461 108.268 108.800 -0.118 0.000 2.418 300 G HA2 -0.288 3.668 3.960 -0.005 0.000 0.217 300 G HA3 -0.288 3.668 3.960 -0.005 0.000 0.217 300 G C 1.295 176.178 174.900 -0.028 0.000 1.158 300 G CA 0.653 45.757 45.100 0.005 0.000 0.771 300 G HN 0.371 nan 8.290 nan 0.000 0.545 301 N N 0.200 118.876 118.700 -0.040 0.000 2.188 301 N HA -0.092 4.645 4.740 -0.005 0.000 0.184 301 N C 1.778 177.222 175.510 -0.110 0.000 1.018 301 N CA 0.797 53.825 53.050 -0.037 0.000 0.858 301 N CB -0.486 38.002 38.487 0.003 0.000 0.989 301 N HN 0.357 nan 8.380 nan 0.000 0.426 302 F N 1.104 120.854 119.950 -0.335 0.000 2.069 302 F HA -0.116 4.409 4.527 -0.004 0.000 0.298 302 F C 1.968 177.388 175.800 -0.634 0.000 1.113 302 F CA 1.351 59.049 58.000 -0.503 0.000 1.214 302 F CB -0.721 37.776 39.000 -0.838 0.000 0.978 302 F HN -0.086 nan 8.300 nan 0.000 0.474 303 F N 0.191 119.698 119.950 -0.738 0.000 2.216 303 F HA -0.113 4.411 4.527 -0.005 0.000 0.300 303 F C 2.605 177.991 175.800 -0.690 0.000 1.085 303 F CA 1.036 58.425 58.000 -1.018 0.000 1.326 303 F CB -0.384 38.200 39.000 -0.693 0.000 1.027 303 F HN -0.140 nan 8.300 nan 0.000 0.497 304 R N -0.389 119.985 120.500 -0.210 0.000 2.090 304 R HA -0.091 4.246 4.340 -0.005 0.000 0.228 304 R C 2.285 178.495 176.300 -0.149 0.000 1.110 304 R CA 1.392 57.433 56.100 -0.098 0.000 0.973 304 R CB -0.347 29.934 30.300 -0.032 0.000 0.869 304 R HN 0.123 nan 8.270 nan 0.000 0.440 305 S N 1.014 116.563 115.700 -0.252 0.000 2.402 305 S HA -0.048 4.418 4.470 -0.005 0.000 0.229 305 S C 1.740 176.159 174.600 -0.301 0.000 1.021 305 S CA 0.596 58.664 58.200 -0.221 0.000 0.974 305 S CB -0.034 63.042 63.200 -0.207 0.000 0.800 305 S HN 0.271 nan 8.310 nan 0.000 0.484 306 L N -0.346 120.527 121.223 -0.584 0.000 2.044 306 L HA -0.010 4.327 4.340 -0.005 0.000 0.205 306 L C 1.581 178.236 176.870 -0.358 0.000 1.075 306 L CA 1.497 55.938 54.840 -0.665 0.000 0.747 306 L CB -0.222 41.060 42.059 -1.295 0.000 0.903 306 L HN 0.470 nan 8.230 nan 0.000 0.435 307 W N -0.185 121.019 121.300 -0.159 0.000 2.907 307 W HA 0.352 5.009 4.660 -0.005 0.000 0.271 307 W C 1.197 177.817 176.519 0.170 0.000 1.253 307 W CA 0.801 58.105 57.345 -0.068 0.000 1.501 307 W CB -0.774 28.492 29.460 -0.324 0.000 1.047 307 W HN 0.292 nan 8.180 nan 0.000 0.610 308 G N 0.465 109.434 108.800 0.283 0.000 2.500 308 G HA2 -0.228 3.729 3.960 -0.005 0.000 0.209 308 G HA3 -0.228 3.729 3.960 -0.005 0.000 0.209 308 G C -1.946 173.088 174.900 0.223 0.000 1.283 308 G CA -0.378 44.880 45.100 0.263 0.000 0.960 308 G HN -0.183 nan 8.290 nan 0.000 0.528 309 P HA -0.024 nan 4.420 nan 0.000 0.218 309 P C 0.712 178.052 177.300 0.066 0.000 1.146 309 P CA 1.552 64.720 63.100 0.114 0.000 0.813 309 P CB -0.086 31.697 31.700 0.139 0.000 0.778 310 Y N -1.990 118.379 120.300 0.114 0.000 2.751 310 Y HA 0.463 5.010 4.550 -0.006 0.000 0.289 310 Y C 1.877 177.918 175.900 0.234 0.000 1.110 310 Y CA -0.657 57.526 58.100 0.139 0.000 1.251 310 Y CB -0.849 37.660 38.460 0.081 0.000 1.178 310 Y HN -0.111 nan 8.280 nan 0.000 0.540 311 A N 0.051 123.020 122.820 0.248 0.000 1.986 311 A HA -0.193 4.124 4.320 -0.005 0.000 0.220 311 A C 2.542 180.166 177.584 0.067 0.000 1.171 311 A CA 2.072 54.232 52.037 0.206 0.000 0.640 311 A CB -1.024 18.106 19.000 0.216 0.000 0.811 311 A HN 0.573 nan 8.150 nan 0.000 0.451 312 G N -1.789 107.048 108.800 0.061 0.000 2.422 312 G HA2 -0.198 3.759 3.960 -0.005 0.000 0.218 312 G HA3 -0.198 3.759 3.960 -0.005 0.000 0.218 312 G C 1.279 176.167 174.900 -0.020 0.000 1.146 312 G CA 0.954 46.045 45.100 -0.015 0.000 0.769 312 G HN 0.620 nan 8.290 nan 0.000 0.547 313 W N 1.054 122.272 121.300 -0.138 0.000 2.381 313 W HA 0.207 4.865 4.660 -0.004 0.000 0.301 313 W C 2.972 179.199 176.519 -0.486 0.000 1.205 313 W CA 1.030 58.326 57.345 -0.081 0.000 1.285 313 W CB -0.684 28.986 29.460 0.350 0.000 1.133 313 W HN 0.257 nan 8.180 nan 0.000 0.521 314 A N -0.141 122.108 122.820 -0.952 0.000 1.933 314 A HA -0.263 4.053 4.320 -0.005 0.000 0.218 314 A C 2.071 178.970 177.584 -1.142 0.000 1.175 314 A CA 1.846 52.743 52.037 -1.900 0.000 0.628 314 A CB -0.964 16.119 19.000 -3.196 0.000 0.814 314 A HN 0.340 nan 8.150 nan 0.000 0.444 315 Q N 0.342 119.679 119.800 -0.772 0.000 2.077 315 Q HA -0.222 4.114 4.340 -0.005 0.000 0.206 315 Q C 2.137 177.973 176.000 -0.273 0.000 0.989 315 Q CA 2.314 57.864 55.803 -0.421 0.000 0.853 315 Q CB -0.580 28.018 28.738 -0.234 0.000 0.907 315 Q HN 0.556 nan 8.270 nan 0.000 0.418 316 A N 0.251 122.915 122.820 -0.260 0.000 1.978 316 A HA -0.119 4.198 4.320 -0.005 0.000 0.220 316 A C 2.382 179.910 177.584 -0.095 0.000 1.170 316 A CA 1.660 53.598 52.037 -0.165 0.000 0.636 316 A CB -0.648 18.227 19.000 -0.208 0.000 0.810 316 A HN 0.281 nan 8.150 nan 0.000 0.448 317 V N 0.100 119.921 119.914 -0.154 0.000 2.307 317 V HA -0.236 3.881 4.120 -0.005 0.000 0.245 317 V C 2.534 178.480 176.094 -0.246 0.000 1.045 317 V CA 1.916 64.133 62.300 -0.138 0.000 1.024 317 V CB -0.724 30.999 31.823 -0.167 0.000 0.651 317 V HN 0.576 nan 8.190 nan 0.000 0.449 318 L N -1.395 119.675 121.223 -0.255 0.000 2.109 318 L HA -0.127 4.210 4.340 -0.005 0.000 0.207 318 L C 2.389 179.159 176.870 -0.168 0.000 1.086 318 L CA 1.606 56.318 54.840 -0.213 0.000 0.760 318 L CB -0.627 41.406 42.059 -0.044 0.000 0.910 318 L HN 0.344 nan 8.230 nan 0.000 0.437 319 F N 1.005 120.815 119.950 -0.233 0.000 2.075 319 F HA -0.252 4.272 4.527 -0.005 0.000 0.297 319 F C 2.687 178.317 175.800 -0.283 0.000 1.113 319 F CA 1.940 59.802 58.000 -0.230 0.000 1.218 319 F CB -0.169 38.709 39.000 -0.202 0.000 0.984 319 F HN -0.073 nan 8.300 nan 0.000 0.472 320 S N 0.481 116.144 115.700 -0.061 0.000 2.359 320 S HA -0.233 4.234 4.470 -0.005 0.000 0.224 320 S C 2.252 176.630 174.600 -0.370 0.000 1.035 320 S CA 1.243 59.356 58.200 -0.144 0.000 1.018 320 S CB -0.981 62.196 63.200 -0.038 0.000 0.876 320 S HN 0.545 nan 8.310 nan 0.000 0.448 321 A N 1.056 123.494 122.820 -0.636 0.000 2.015 321 A HA -0.133 4.184 4.320 -0.005 0.000 0.219 321 A C 1.834 179.031 177.584 -0.645 0.000 1.163 321 A CA 1.782 53.071 52.037 -1.246 0.000 0.646 321 A CB -0.586 17.423 19.000 -1.653 0.000 0.806 321 A HN 0.474 nan 8.150 nan 0.000 0.448 322 D N -1.205 118.926 120.400 -0.449 0.000 2.277 322 D HA -0.033 4.604 4.640 -0.005 0.000 0.208 322 D C 1.597 177.735 176.300 -0.270 0.000 0.962 322 D CA 0.395 54.228 54.000 -0.278 0.000 0.865 322 D CB -0.044 40.638 40.800 -0.197 0.000 0.939 322 D HN 0.223 nan 8.370 nan 0.000 0.510 323 L N 0.261 121.230 121.223 -0.424 0.000 2.072 323 L HA 0.080 4.417 4.340 -0.005 0.000 0.205 323 L C 0.793 177.601 176.870 -0.102 0.000 1.079 323 L CA 1.101 55.749 54.840 -0.320 0.000 0.752 323 L CB -0.268 41.579 42.059 -0.353 0.000 0.906 323 L HN -0.166 nan 8.230 nan 0.000 0.436 324 R N 0.731 121.185 120.500 -0.077 0.000 4.113 324 R HA 0.463 4.800 4.340 -0.005 0.000 0.179 324 R C -0.056 176.277 176.300 0.054 0.000 1.781 324 R CA 0.645 56.773 56.100 0.047 0.000 1.402 324 R CB -0.877 29.536 30.300 0.188 0.000 1.375 324 R HN 0.416 nan 8.270 nan 0.000 0.786 325 Q N 0.000 119.827 119.800 0.044 0.000 2.315 325 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 325 Q CA 0.000 55.838 55.803 0.059 0.000 1.022 325 Q CB 0.000 nan 28.738 nan 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481