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 2a62_1_A DATA FIRST_RESID 1 DATA SEQUENCE SWVWNQMFVL EEFSGPEPIL VGRLHTDLDP GSKKIKYILS GDGAGTIFQI DATA SEQUENCE NDITGDIHAI KRLDREEKAE YTLTAQAVDF ETNKPLEPPS EFIIKVQDIN DATA SEQUENCE DNAPEFLNGP YHATVPEMSI LGTSVTNVTA TDADDPVYGN SAKLVYSILE DATA SEQUENCE GQPYFSIEPE TAIIKTALPN MDREAKEEYL VVIQAKDMGG HSGGLSGTTT DATA SEQUENCE LTVTLTDVND NPPKFAQSLY HFSVPEDVVL GTAIGRVKAN DQDIGENAQS DATA SEQUENCE SYDIIXXXGT ALFEITSDAQ AQDGVIRLRK PLDFETKKSY TLKVEAANIH DATA SEQUENCE IDPRFSSRGP FKDTATVKIV VE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.517 174.600 -0.138 0.000 1.055 1 S CA 0.000 58.128 58.200 -0.119 0.000 1.107 1 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 2 W N 2.297 123.635 121.300 0.062 0.000 2.287 2 W HA 0.507 5.167 4.660 0.000 0.000 0.313 2 W C -0.089 176.426 176.519 -0.008 0.000 1.267 2 W CA -0.523 56.833 57.345 0.018 0.000 1.201 2 W CB 0.708 30.267 29.460 0.165 0.000 1.196 2 W HN 0.405 nan 8.180 nan 0.000 0.536 3 V N 3.773 123.746 119.914 0.098 0.000 2.465 3 V HA 0.176 4.296 4.120 -0.000 0.000 0.279 3 V C -0.575 175.400 176.094 -0.199 0.000 1.045 3 V CA -0.345 61.967 62.300 0.020 0.000 0.938 3 V CB 0.868 32.695 31.823 0.005 0.000 0.986 3 V HN 0.837 nan 8.190 nan 0.000 0.467 4 W N 1.792 123.160 121.300 0.114 0.000 1.807 4 W HA 0.190 4.850 4.660 0.000 0.000 0.251 4 W C 1.489 178.011 176.519 0.006 0.000 0.848 4 W CA -0.423 56.956 57.345 0.057 0.000 1.157 4 W CB 0.498 29.981 29.460 0.038 0.000 0.992 4 W HN 0.632 nan 8.180 nan 0.000 0.506 5 N N 1.813 120.632 118.700 0.198 0.000 2.421 5 N HA -0.030 4.710 4.740 -0.000 0.000 0.201 5 N C 0.152 175.733 175.510 0.118 0.000 1.198 5 N CA 0.151 53.286 53.050 0.142 0.000 0.838 5 N CB -0.037 38.563 38.487 0.188 0.000 1.011 5 N HN 0.423 nan 8.380 nan 0.000 0.463 6 Q N 0.268 120.072 119.800 0.006 0.000 2.337 6 Q HA 0.615 4.955 4.340 -0.000 0.000 0.266 6 Q C -1.021 174.711 176.000 -0.447 0.000 1.023 6 Q CA -0.755 54.949 55.803 -0.165 0.000 0.829 6 Q CB 1.893 30.510 28.738 -0.202 0.000 1.306 6 Q HN -0.013 nan 8.270 nan 0.000 0.449 7 M N 2.333 121.632 119.600 -0.502 0.000 2.591 7 M HA 0.558 5.038 4.480 -0.000 0.000 0.306 7 M C -1.424 174.489 176.300 -0.645 0.000 1.190 7 M CA -0.720 54.249 55.300 -0.552 0.000 0.889 7 M CB 2.005 34.486 32.600 -0.197 0.000 1.728 7 M HN 0.577 nan 8.290 nan 0.000 0.458 8 F N 1.046 121.024 119.950 0.047 0.000 2.460 8 F HA 0.619 5.146 4.527 -0.000 0.000 0.341 8 F C -0.497 175.339 175.800 0.059 0.000 1.130 8 F CA -1.095 56.932 58.000 0.046 0.000 0.962 8 F CB 1.367 40.374 39.000 0.011 0.000 1.171 8 F HN 0.128 nan 8.300 nan 0.000 0.436 9 V N 4.821 124.879 119.914 0.239 0.000 2.378 9 V HA 0.328 4.448 4.120 -0.000 0.000 0.288 9 V C 0.087 176.280 176.094 0.165 0.000 1.016 9 V CA -0.840 61.574 62.300 0.190 0.000 0.840 9 V CB 1.530 33.488 31.823 0.226 0.000 0.994 9 V HN 0.603 nan 8.190 nan 0.000 0.431 10 L N 4.468 125.768 121.223 0.128 0.000 2.416 10 L HA 0.348 4.688 4.340 -0.000 0.000 0.272 10 L C 0.776 177.713 176.870 0.111 0.000 1.161 10 L CA -0.131 54.776 54.840 0.111 0.000 0.845 10 L CB 0.847 42.961 42.059 0.092 0.000 1.119 10 L HN 0.860 nan 8.230 nan 0.000 0.464 11 E N 2.621 122.887 120.200 0.109 0.000 2.301 11 E HA 0.232 4.582 4.350 -0.000 0.000 0.275 11 E C -0.006 176.657 176.600 0.105 0.000 1.030 11 E CA -0.510 55.950 56.400 0.101 0.000 0.852 11 E CB 1.500 31.259 29.700 0.097 0.000 1.060 11 E HN 0.657 nan 8.360 nan 0.000 0.401 12 E N 0.466 120.720 120.200 0.090 0.000 4.851 12 E HA -0.283 4.067 4.350 -0.000 0.000 0.191 12 E C 0.264 176.963 176.600 0.165 0.000 0.953 12 E CA 1.547 58.001 56.400 0.089 0.000 2.275 12 E CB -1.229 28.504 29.700 0.056 0.000 1.723 12 E HN 0.704 nan 8.360 nan 0.000 0.514 13 F N 0.798 120.749 119.950 0.001 0.000 2.280 13 F HA -0.024 4.503 4.527 0.000 0.000 0.185 13 F C 1.990 177.786 175.800 -0.007 0.000 0.742 13 F CA 1.027 59.026 58.000 -0.001 0.000 1.047 13 F CB 0.126 39.128 39.000 0.004 0.000 2.211 13 F HN 0.045 nan 8.300 nan 0.000 0.712 14 S N -0.058 115.559 115.700 -0.139 0.000 2.616 14 S HA -0.322 4.148 4.470 -0.000 0.000 0.254 14 S C 0.839 175.333 174.600 -0.177 0.000 1.299 14 S CA 1.130 59.141 58.200 -0.315 0.000 1.553 14 S CB -2.243 60.889 63.200 -0.114 0.000 1.999 14 S HN 1.428 nan 8.310 nan 0.000 0.677 15 G N 1.749 110.690 108.800 0.235 0.000 2.692 15 G HA2 -0.385 3.575 3.960 -0.000 0.000 0.339 15 G HA3 -0.385 3.575 3.960 -0.000 0.000 0.339 15 G C -0.803 174.141 174.900 0.073 0.000 1.226 15 G CA 1.153 46.401 45.100 0.246 0.000 0.979 15 G HN 0.591 nan 8.290 nan 0.000 0.549 16 P HA 0.140 nan 4.420 nan 0.000 0.201 16 P C 0.609 177.881 177.300 -0.047 0.000 1.038 16 P CA 0.956 64.050 63.100 -0.010 0.000 0.756 16 P CB -0.441 31.254 31.700 -0.009 0.000 0.626 17 E N 1.779 121.939 120.200 -0.065 0.000 2.760 17 E HA -0.081 4.269 4.350 -0.000 0.000 0.268 17 E C -2.315 174.229 176.600 -0.093 0.000 0.935 17 E CA -0.423 55.926 56.400 -0.085 0.000 0.960 17 E CB -1.140 28.508 29.700 -0.087 0.000 0.931 17 E HN 0.167 nan 8.360 nan 0.000 0.483 18 P HA 0.428 nan 4.420 nan 0.000 0.285 18 P C -0.504 176.815 177.300 0.032 0.000 1.269 18 P CA -0.746 62.320 63.100 -0.057 0.000 0.844 18 P CB 1.081 32.729 31.700 -0.087 0.000 1.094 19 I N 2.442 123.081 120.570 0.115 0.000 2.418 19 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 19 I C -0.775 175.435 176.117 0.154 0.000 1.008 19 I CA -1.418 59.977 61.300 0.158 0.000 1.104 19 I CB 1.494 39.519 38.000 0.042 0.000 1.264 19 I HN 0.197 nan 8.210 nan 0.000 0.438 20 L N 8.456 129.710 121.223 0.051 0.000 2.461 20 L HA 0.163 4.503 4.340 -0.000 0.000 0.272 20 L C 0.455 177.269 176.870 -0.093 0.000 1.197 20 L CA 0.636 55.292 54.840 -0.306 0.000 0.836 20 L CB 1.485 43.222 42.059 -0.536 0.000 1.105 20 L HN 0.582 nan 8.230 nan 0.000 0.477 21 V N 0.629 120.500 119.914 -0.072 0.000 3.307 21 V HA 0.660 4.780 4.120 -0.000 0.000 0.244 21 V C 0.728 176.788 176.094 -0.056 0.000 1.196 21 V CA 0.438 62.730 62.300 -0.013 0.000 1.132 21 V CB -0.326 31.529 31.823 0.054 0.000 0.875 21 V HN 1.008 nan 8.190 nan 0.000 0.468 22 G N 0.680 109.416 108.800 -0.107 0.000 2.750 22 G HA2 0.503 4.463 3.960 -0.000 0.000 0.298 22 G HA3 0.503 4.463 3.960 -0.000 0.000 0.298 22 G C -1.466 173.324 174.900 -0.183 0.000 1.412 22 G CA -0.715 44.303 45.100 -0.137 0.000 1.078 22 G HN 0.285 nan 8.290 nan 0.000 0.573 23 R N 2.895 123.283 120.500 -0.188 0.000 2.349 23 R HA 0.572 4.912 4.340 -0.000 0.000 0.299 23 R C -0.429 175.720 176.300 -0.252 0.000 1.027 23 R CA -0.486 55.476 56.100 -0.229 0.000 0.958 23 R CB 0.850 31.028 30.300 -0.203 0.000 1.047 23 R HN 0.438 nan 8.270 nan 0.000 0.468 24 L N 2.213 123.229 121.223 -0.346 0.000 2.488 24 L HA 0.409 4.749 4.340 -0.000 0.000 0.249 24 L C -0.148 176.610 176.870 -0.186 0.000 1.151 24 L CA -0.513 54.132 54.840 -0.326 0.000 0.806 24 L CB 0.336 42.146 42.059 -0.415 0.000 1.261 24 L HN 0.673 nan 8.230 nan 0.000 0.484 25 H N -1.539 117.421 119.070 -0.183 0.000 3.121 25 H HA 0.345 4.901 4.556 -0.000 0.000 0.337 25 H C -1.518 173.847 175.328 0.061 0.000 1.198 25 H CA -0.523 55.513 56.048 -0.021 0.000 1.274 25 H CB 1.720 31.449 29.762 -0.054 0.000 1.954 25 H HN 0.461 nan 8.280 nan 0.000 0.531 26 T N 3.975 118.253 114.554 -0.459 0.000 2.807 26 T HA 0.189 4.539 4.350 -0.000 0.000 0.279 26 T C 0.369 174.654 174.700 -0.692 0.000 0.993 26 T CA -0.532 61.321 62.100 -0.411 0.000 0.970 26 T CB 0.885 69.623 68.868 -0.218 0.000 0.950 26 T HN 0.689 nan 8.240 nan 0.000 0.441 27 D N 3.609 123.838 120.400 -0.284 0.000 1.706 27 D HA -0.009 4.631 4.640 -0.000 0.000 0.299 27 D C 0.521 176.792 176.300 -0.048 0.000 1.173 27 D CA 0.252 54.208 54.000 -0.073 0.000 1.020 27 D CB -0.553 40.248 40.800 0.003 0.000 1.690 27 D HN 0.363 nan 8.370 nan 0.000 0.585 28 L N -1.136 120.072 121.223 -0.026 0.000 0.596 28 L HA -0.148 4.192 4.340 -0.000 0.000 0.356 28 L C -0.460 176.417 176.870 0.011 0.000 0.994 28 L CA 0.491 55.320 54.840 -0.018 0.000 1.223 28 L CB -1.334 40.699 42.059 -0.044 0.000 0.044 28 L HN 0.444 nan 8.230 nan 0.000 0.093 29 D N 0.727 121.132 120.400 0.007 0.000 2.326 29 D HA 0.698 5.338 4.640 -0.000 0.000 0.251 29 D C -1.435 174.878 176.300 0.021 0.000 1.023 29 D CA -0.629 53.381 54.000 0.016 0.000 0.966 29 D CB 0.647 41.452 40.800 0.008 0.000 1.156 29 D HN 0.514 nan 8.370 nan 0.000 0.494 30 P HA 0.320 nan 4.420 nan 0.000 0.338 30 P C -0.076 177.234 177.300 0.016 0.000 1.428 30 P CA -0.197 62.919 63.100 0.026 0.000 0.867 30 P CB 0.019 31.734 31.700 0.026 0.000 2.125 31 G N -1.175 107.632 108.800 0.012 0.000 2.427 31 G HA2 0.049 4.009 3.960 -0.000 0.000 0.193 31 G HA3 0.049 4.009 3.960 -0.000 0.000 0.193 31 G C 0.204 175.107 174.900 0.005 0.000 1.086 31 G CA 0.684 45.788 45.100 0.007 0.000 0.818 31 G HN 1.125 nan 8.290 nan 0.000 0.490 32 S N -3.117 112.585 115.700 0.004 0.000 3.635 32 S HA -0.206 4.264 4.470 -0.000 0.000 0.328 32 S C 0.189 174.791 174.600 0.003 0.000 1.135 32 S CA 2.285 60.484 58.200 -0.002 0.000 0.942 32 S CB -1.851 61.345 63.200 -0.006 0.000 0.930 32 S HN 1.436 nan 8.310 nan 0.000 0.512 33 K N -0.198 120.213 120.400 0.017 0.000 2.495 33 K HA 0.812 5.132 4.320 -0.000 0.000 0.268 33 K C -0.717 175.926 176.600 0.071 0.000 1.008 33 K CA -0.993 55.316 56.287 0.037 0.000 0.882 33 K CB 1.884 34.402 32.500 0.031 0.000 1.443 33 K HN 0.209 nan 8.250 nan 0.000 0.447 34 K N 0.716 121.202 120.400 0.145 0.000 2.555 34 K HA 0.514 4.834 4.320 -0.000 0.000 0.279 34 K C -1.529 175.221 176.600 0.250 0.000 0.986 34 K CA -0.645 55.801 56.287 0.265 0.000 0.880 34 K CB 1.615 34.334 32.500 0.365 0.000 1.474 34 K HN 0.429 nan 8.250 nan 0.000 0.433 35 I N 2.584 123.217 120.570 0.105 0.000 2.354 35 I HA 0.298 4.468 4.170 -0.000 0.000 0.292 35 I C -0.446 175.313 176.117 -0.597 0.000 0.989 35 I CA -0.635 60.490 61.300 -0.291 0.000 1.188 35 I CB 1.603 39.371 38.000 -0.388 0.000 1.342 35 I HN 0.365 nan 8.210 nan 0.000 0.457 36 K N 6.983 126.780 120.400 -1.004 0.000 2.244 36 K HA 0.395 4.715 4.320 -0.000 0.000 0.260 36 K C -1.712 174.555 176.600 -0.554 0.000 0.951 36 K CA -0.505 55.207 56.287 -0.959 0.000 0.826 36 K CB 1.265 32.925 32.500 -1.400 0.000 1.108 36 K HN 0.374 nan 8.250 nan 0.000 0.433 37 Y N 3.900 124.074 120.300 -0.211 0.000 2.313 37 Y HA 0.356 4.906 4.550 -0.000 0.000 0.332 37 Y C 0.209 176.059 175.900 -0.083 0.000 1.071 37 Y CA -0.453 57.576 58.100 -0.118 0.000 1.169 37 Y CB 1.050 39.470 38.460 -0.067 0.000 1.192 37 Y HN 0.343 nan 8.280 nan 0.000 0.487 38 I N 4.721 125.329 120.570 0.063 0.000 2.509 38 I HA 0.369 4.539 4.170 -0.000 0.000 0.293 38 I C -1.085 175.084 176.117 0.086 0.000 1.020 38 I CA -1.020 60.311 61.300 0.053 0.000 1.088 38 I CB 1.967 39.971 38.000 0.007 0.000 1.267 38 I HN 0.404 nan 8.210 nan 0.000 0.430 39 L N 6.047 127.322 121.223 0.087 0.000 2.334 39 L HA 0.808 5.148 4.340 -0.000 0.000 0.276 39 L C -0.379 176.541 176.870 0.083 0.000 1.014 39 L CA 0.287 55.188 54.840 0.102 0.000 0.815 39 L CB 1.822 43.947 42.059 0.110 0.000 1.268 39 L HN 0.772 nan 8.230 nan 0.000 0.428 40 S N 2.383 118.131 115.700 0.081 0.000 2.550 40 S HA 1.027 5.497 4.470 -0.000 0.000 0.270 40 S C -0.370 174.250 174.600 0.034 0.000 1.145 40 S CA -0.059 58.174 58.200 0.056 0.000 0.852 40 S CB 1.541 64.766 63.200 0.043 0.000 1.119 40 S HN 1.618 nan 8.310 nan 0.000 0.465 41 G N 1.331 110.148 108.800 0.028 0.000 2.295 41 G HA2 0.207 4.167 3.960 -0.000 0.000 0.155 41 G HA3 0.207 4.167 3.960 -0.000 0.000 0.155 41 G C -2.134 172.792 174.900 0.044 0.000 1.307 41 G CA -0.558 44.544 45.100 0.004 0.000 1.140 41 G HN 0.795 nan 8.290 nan 0.000 0.470 42 D N 1.383 121.820 120.400 0.063 0.000 2.348 42 D HA 0.465 5.105 4.640 -0.000 0.000 0.253 42 D C 1.251 177.697 176.300 0.243 0.000 1.161 42 D CA 1.429 55.538 54.000 0.182 0.000 0.876 42 D CB 0.759 41.752 40.800 0.321 0.000 1.160 42 D HN 1.728 nan 8.370 nan 0.000 0.459 43 G N 1.890 110.821 108.800 0.219 0.000 2.402 43 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.300 43 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.300 43 G C 0.550 175.557 174.900 0.177 0.000 0.987 43 G CA 0.388 45.597 45.100 0.182 0.000 0.881 43 G HN 0.796 nan 8.290 nan 0.000 0.512 44 A N -0.974 121.936 122.820 0.149 0.000 2.462 44 A HA 0.664 4.984 4.320 -0.000 0.000 0.243 44 A C 2.036 179.683 177.584 0.104 0.000 1.076 44 A CA 1.261 53.379 52.037 0.136 0.000 0.773 44 A CB 0.093 19.150 19.000 0.095 0.000 1.010 44 A HN 2.292 nan 8.150 nan 0.000 0.493 45 G N 1.231 110.094 108.800 0.106 0.000 2.270 45 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.268 45 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.268 45 G C 0.967 175.897 174.900 0.049 0.000 0.982 45 G CA 2.073 47.217 45.100 0.074 0.000 0.628 45 G HN 1.944 nan 8.290 nan 0.000 0.544 46 T N -2.739 111.841 114.554 0.044 0.000 3.138 46 T HA 0.470 4.820 4.350 -0.000 0.000 0.245 46 T C 2.246 176.921 174.700 -0.042 0.000 0.982 46 T CA 0.704 62.810 62.100 0.010 0.000 1.134 46 T CB 0.005 68.885 68.868 0.021 0.000 1.032 46 T HN 0.219 nan 8.240 nan 0.000 0.442 47 I N 0.207 120.735 120.570 -0.070 0.000 2.404 47 I HA 0.232 4.402 4.170 -0.000 0.000 0.231 47 I C 0.280 176.178 176.117 -0.365 0.000 1.064 47 I CA 0.485 61.616 61.300 -0.281 0.000 1.383 47 I CB -0.263 37.484 38.000 -0.422 0.000 1.171 47 I HN 0.103 nan 8.210 nan 0.000 0.422 48 F N 1.810 121.720 119.950 -0.066 0.000 2.420 48 F HA 0.372 4.899 4.527 -0.000 0.000 0.352 48 F C 0.395 176.197 175.800 0.004 0.000 1.108 48 F CA -0.113 57.867 58.000 -0.033 0.000 1.162 48 F CB 0.536 39.508 39.000 -0.046 0.000 1.118 48 F HN 0.143 nan 8.300 nan 0.000 0.510 49 Q N 3.577 123.481 119.800 0.174 0.000 2.394 49 Q HA 0.599 4.939 4.340 -0.000 0.000 0.273 49 Q C -1.610 174.470 176.000 0.133 0.000 1.089 49 Q CA -1.051 54.827 55.803 0.125 0.000 0.812 49 Q CB 2.848 31.633 28.738 0.078 0.000 1.353 49 Q HN 0.817 nan 8.270 nan 0.000 0.438 50 I N 3.098 123.733 120.570 0.108 0.000 2.377 50 I HA 0.282 4.452 4.170 -0.000 0.000 0.293 50 I C -0.532 175.639 176.117 0.090 0.000 0.987 50 I CA -0.522 60.834 61.300 0.093 0.000 1.185 50 I CB 1.134 39.184 38.000 0.083 0.000 1.341 50 I HN 0.705 nan 8.210 nan 0.000 0.455 51 N N 5.524 124.280 118.700 0.093 0.000 2.405 51 N HA -0.016 4.724 4.740 -0.000 0.000 0.260 51 N C 0.258 175.820 175.510 0.087 0.000 1.152 51 N CA -0.469 52.636 53.050 0.091 0.000 0.948 51 N CB 0.759 39.307 38.487 0.102 0.000 1.111 51 N HN 0.678 nan 8.380 nan 0.000 0.485 52 D N 5.450 125.911 120.400 0.102 0.000 2.119 52 D HA -0.268 4.372 4.640 -0.000 0.000 0.199 52 D C 1.743 178.152 176.300 0.183 0.000 0.987 52 D CA 1.440 55.511 54.000 0.119 0.000 0.858 52 D CB -0.435 40.412 40.800 0.079 0.000 1.008 52 D HN 0.617 nan 8.370 nan 0.000 0.450 53 I N 0.741 121.422 120.570 0.185 0.000 2.185 53 I HA -0.319 3.851 4.170 -0.000 0.000 0.246 53 I C 2.643 178.947 176.117 0.311 0.000 1.088 53 I CA 2.174 63.628 61.300 0.258 0.000 1.347 53 I CB -1.068 37.128 38.000 0.326 0.000 1.041 53 I HN 0.342 nan 8.210 nan 0.000 0.415 54 T N -2.137 112.524 114.554 0.178 0.000 2.852 54 T HA 0.255 4.605 4.350 -0.000 0.000 0.256 54 T C 1.696 176.328 174.700 -0.113 0.000 1.038 54 T CA 0.904 63.051 62.100 0.078 0.000 1.141 54 T CB 0.058 68.947 68.868 0.036 0.000 0.869 54 T HN 0.579 nan 8.240 nan 0.000 0.439 55 G N 0.979 109.651 108.800 -0.214 0.000 2.183 55 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.168 55 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.168 55 G C -0.603 174.137 174.900 -0.266 0.000 1.008 55 G CA -0.161 44.645 45.100 -0.490 0.000 0.677 55 G HN 0.590 nan 8.290 nan 0.000 0.498 56 D N 0.533 120.846 120.400 -0.145 0.000 2.348 56 D HA 0.542 5.182 4.640 -0.000 0.000 0.253 56 D C 0.539 176.770 176.300 -0.115 0.000 1.161 56 D CA 0.494 54.406 54.000 -0.147 0.000 0.876 56 D CB 0.837 41.596 40.800 -0.067 0.000 1.160 56 D HN 0.331 nan 8.370 nan 0.000 0.459 57 I N 3.054 123.513 120.570 -0.185 0.000 2.466 57 I HA 0.196 4.366 4.170 -0.000 0.000 0.279 57 I C -0.440 175.609 176.117 -0.113 0.000 1.033 57 I CA -0.787 60.477 61.300 -0.061 0.000 1.123 57 I CB 0.862 38.872 38.000 0.016 0.000 1.237 57 I HN 0.280 nan 8.210 nan 0.000 0.460 58 H N 3.710 122.814 119.070 0.057 0.000 2.482 58 H HA 0.653 5.209 4.556 -0.000 0.000 0.344 58 H C 0.253 175.600 175.328 0.031 0.000 1.151 58 H CA -0.594 55.477 56.048 0.038 0.000 1.300 58 H CB 1.116 30.877 29.762 -0.002 0.000 1.494 58 H HN 0.659 nan 8.280 nan 0.000 0.542 59 A N 2.466 125.337 122.820 0.085 0.000 2.362 59 A HA 0.336 4.656 4.320 -0.000 0.000 0.276 59 A C 0.634 178.147 177.584 -0.118 0.000 1.153 59 A CA -0.573 51.360 52.037 -0.173 0.000 0.813 59 A CB -0.608 18.212 19.000 -0.299 0.000 1.081 59 A HN 0.873 nan 8.150 nan 0.000 0.507 60 I N -0.707 119.767 120.570 -0.160 0.000 3.637 60 I HA 0.476 4.646 4.170 -0.000 0.000 0.342 60 I C -0.170 175.871 176.117 -0.126 0.000 1.545 60 I CA -0.201 61.035 61.300 -0.106 0.000 1.126 60 I CB -0.409 37.554 38.000 -0.063 0.000 1.375 60 I HN 0.360 nan 8.210 nan 0.000 0.467 61 K N 1.120 121.418 120.400 -0.171 0.000 2.562 61 K HA 0.480 4.800 4.320 -0.000 0.000 0.267 61 K C -0.776 175.753 176.600 -0.118 0.000 0.938 61 K CA -0.866 55.338 56.287 -0.140 0.000 0.840 61 K CB 2.585 34.981 32.500 -0.174 0.000 1.390 61 K HN 0.153 nan 8.250 nan 0.000 0.428 62 R N 1.915 122.383 120.500 -0.054 0.000 2.538 62 R HA 0.108 4.448 4.340 -0.000 0.000 0.282 62 R C -0.338 175.939 176.300 -0.038 0.000 1.009 62 R CA 0.314 56.403 56.100 -0.018 0.000 1.063 62 R CB 0.157 30.463 30.300 0.012 0.000 0.945 62 R HN 0.346 nan 8.270 nan 0.000 0.414 63 L N 2.778 123.990 121.223 -0.019 0.000 2.307 63 L HA 0.254 4.594 4.340 -0.000 0.000 0.284 63 L C -0.313 176.597 176.870 0.065 0.000 1.023 63 L CA -0.537 54.307 54.840 0.008 0.000 0.810 63 L CB 1.722 43.783 42.059 0.004 0.000 1.231 63 L HN 0.561 nan 8.230 nan 0.000 0.423 64 D N 1.284 121.740 120.400 0.095 0.000 2.414 64 D HA 0.228 4.868 4.640 -0.000 0.000 0.232 64 D C 0.917 177.291 176.300 0.123 0.000 1.070 64 D CA -0.517 53.538 54.000 0.091 0.000 0.839 64 D CB 1.355 42.196 40.800 0.069 0.000 1.079 64 D HN 0.411 nan 8.370 nan 0.000 0.521 65 R N 2.618 123.186 120.500 0.113 0.000 2.080 65 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 65 R C 1.062 177.414 176.300 0.086 0.000 1.137 65 R CA 1.820 57.992 56.100 0.119 0.000 0.943 65 R CB 0.036 30.398 30.300 0.104 0.000 0.846 65 R HN 0.405 nan 8.270 nan 0.000 0.431 66 E N 0.238 120.476 120.200 0.063 0.000 2.331 66 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 66 E C 1.651 178.274 176.600 0.038 0.000 1.008 66 E CA 1.457 57.883 56.400 0.043 0.000 0.843 66 E CB -0.066 29.654 29.700 0.032 0.000 0.761 66 E HN 0.575 nan 8.360 nan 0.000 0.507 67 E N 0.300 120.532 120.200 0.052 0.000 2.086 67 E HA 0.016 4.366 4.350 -0.000 0.000 0.190 67 E C 0.233 176.850 176.600 0.027 0.000 0.975 67 E CA 0.624 57.052 56.400 0.045 0.000 0.813 67 E CB 0.418 30.158 29.700 0.067 0.000 0.768 67 E HN -0.090 nan 8.360 nan 0.000 0.457 68 K N -1.715 118.713 120.400 0.045 0.000 2.578 68 K HA 0.275 4.595 4.320 -0.000 0.000 0.263 68 K C -0.892 175.744 176.600 0.060 0.000 0.973 68 K CA 0.141 56.407 56.287 -0.035 0.000 0.909 68 K CB 1.196 33.582 32.500 -0.189 0.000 1.326 68 K HN 0.009 nan 8.250 nan 0.000 0.440 69 A N 3.553 126.394 122.820 0.034 0.000 2.095 69 A HA 0.187 4.507 4.320 -0.000 0.000 0.212 69 A C 0.111 177.791 177.584 0.161 0.000 1.162 69 A CA 0.686 52.796 52.037 0.121 0.000 0.753 69 A CB 0.169 19.223 19.000 0.090 0.000 0.840 69 A HN 0.677 nan 8.150 nan 0.000 0.468 70 E N -1.792 118.429 120.200 0.035 0.000 2.312 70 E HA 0.562 4.912 4.350 -0.000 0.000 0.267 70 E C -2.010 174.527 176.600 -0.105 0.000 0.894 70 E CA -0.605 55.826 56.400 0.052 0.000 0.773 70 E CB 1.799 31.495 29.700 -0.006 0.000 1.241 70 E HN 0.297 nan 8.360 nan 0.000 0.432 71 Y N 0.373 120.629 120.300 -0.073 0.000 2.400 71 Y HA 0.165 4.715 4.550 0.000 0.000 0.335 71 Y C -0.455 175.290 175.900 -0.258 0.000 1.066 71 Y CA -0.796 57.230 58.100 -0.123 0.000 1.285 71 Y CB 1.627 40.026 38.460 -0.103 0.000 1.103 71 Y HN 0.314 nan 8.280 nan 0.000 0.490 72 T N 4.683 119.157 114.554 -0.133 0.000 2.829 72 T HA 0.373 4.723 4.350 -0.000 0.000 0.293 72 T C -0.155 174.346 174.700 -0.331 0.000 0.970 72 T CA 0.238 62.194 62.100 -0.240 0.000 1.168 72 T CB 0.120 68.895 68.868 -0.156 0.000 0.911 72 T HN 0.295 nan 8.240 nan 0.000 0.535 73 L N 2.943 123.753 121.223 -0.688 0.000 2.327 73 L HA 0.610 4.950 4.340 -0.000 0.000 0.258 73 L C 0.006 176.536 176.870 -0.567 0.000 1.024 73 L CA -0.599 53.844 54.840 -0.661 0.000 0.825 73 L CB 2.625 44.293 42.059 -0.653 0.000 1.386 73 L HN 0.593 nan 8.230 nan 0.000 0.417 74 T N 1.065 115.552 114.554 -0.112 0.000 3.038 74 T HA 0.741 5.091 4.350 -0.000 0.000 0.344 74 T C -0.446 174.363 174.700 0.182 0.000 1.054 74 T CA -0.529 61.633 62.100 0.103 0.000 1.092 74 T CB 1.254 70.145 68.868 0.038 0.000 1.031 74 T HN 0.634 nan 8.240 nan 0.000 0.482 75 A N 3.302 126.307 122.820 0.308 0.000 2.256 75 A HA 0.899 5.219 4.320 -0.000 0.000 0.318 75 A C -0.263 177.401 177.584 0.134 0.000 1.103 75 A CA -0.702 51.453 52.037 0.196 0.000 0.860 75 A CB 1.025 20.136 19.000 0.185 0.000 1.182 75 A HN 0.689 nan 8.150 nan 0.000 0.501 76 Q N -1.597 118.268 119.800 0.108 0.000 2.528 76 Q HA 0.702 5.042 4.340 -0.000 0.000 0.289 76 Q C -1.037 174.949 176.000 -0.024 0.000 1.091 76 Q CA -0.551 55.275 55.803 0.038 0.000 0.797 76 Q CB 2.462 31.203 28.738 0.005 0.000 1.466 76 Q HN 1.047 nan 8.270 nan 0.000 0.436 77 A N 0.837 123.583 122.820 -0.124 0.000 2.410 77 A HA 0.691 5.011 4.320 -0.000 0.000 0.289 77 A C -1.005 176.434 177.584 -0.241 0.000 1.200 77 A CA -0.518 51.338 52.037 -0.301 0.000 0.751 77 A CB 0.466 19.282 19.000 -0.306 0.000 1.161 77 A HN 0.528 nan 8.150 nan 0.000 0.459 78 V N -0.594 119.152 119.914 -0.279 0.000 3.074 78 V HA 0.686 4.806 4.120 -0.000 0.000 0.314 78 V C -0.389 175.536 176.094 -0.282 0.000 1.117 78 V CA -0.951 61.220 62.300 -0.214 0.000 1.014 78 V CB 1.770 33.507 31.823 -0.143 0.000 1.057 78 V HN 0.668 nan 8.190 nan 0.000 0.438 79 D N 0.160 120.459 120.400 -0.169 0.000 2.360 79 D HA 0.288 4.928 4.640 -0.000 0.000 0.242 79 D C 0.736 176.970 176.300 -0.109 0.000 1.184 79 D CA -0.053 53.888 54.000 -0.099 0.000 0.930 79 D CB 0.987 41.804 40.800 0.029 0.000 1.161 79 D HN 0.480 nan 8.370 nan 0.000 0.447 80 F N 0.640 120.567 119.950 -0.038 0.000 2.084 80 F HA -0.027 4.500 4.527 0.000 0.000 0.296 80 F C 2.514 178.305 175.800 -0.015 0.000 1.111 80 F CA 0.868 58.855 58.000 -0.022 0.000 1.224 80 F CB -0.341 38.652 39.000 -0.012 0.000 0.991 80 F HN 0.427 nan 8.300 nan 0.000 0.471 81 E N -0.452 119.881 120.200 0.222 0.000 2.075 81 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 81 E C 2.322 178.961 176.600 0.064 0.000 0.969 81 E CA 1.254 57.720 56.400 0.110 0.000 0.815 81 E CB -0.106 29.641 29.700 0.080 0.000 0.776 81 E HN 0.351 nan 8.360 nan 0.000 0.457 82 T N -1.068 113.521 114.554 0.059 0.000 2.746 82 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 82 T C 0.974 175.679 174.700 0.008 0.000 1.039 82 T CA 1.674 63.790 62.100 0.027 0.000 1.142 82 T CB -0.440 68.440 68.868 0.020 0.000 0.866 82 T HN 0.323 nan 8.240 nan 0.000 0.444 83 N N -0.048 118.650 118.700 -0.005 0.000 2.857 83 N HA -0.161 4.579 4.740 -0.000 0.000 0.242 83 N C -0.588 174.901 175.510 -0.036 0.000 0.983 83 N CA 1.235 54.268 53.050 -0.029 0.000 0.934 83 N CB -1.286 37.193 38.487 -0.013 0.000 1.115 83 N HN 0.602 nan 8.380 nan 0.000 0.593 84 K N 1.040 121.423 120.400 -0.028 0.000 2.401 84 K HA 0.138 4.458 4.320 -0.000 0.000 0.278 84 K C -2.486 174.084 176.600 -0.049 0.000 1.018 84 K CA -1.179 55.090 56.287 -0.031 0.000 0.981 84 K CB 0.332 32.819 32.500 -0.021 0.000 0.933 84 K HN -0.024 nan 8.250 nan 0.000 0.477 85 P HA -0.019 nan 4.420 nan 0.000 0.264 85 P C -0.018 177.241 177.300 -0.068 0.000 1.236 85 P CA 0.340 63.404 63.100 -0.060 0.000 0.811 85 P CB 0.275 31.949 31.700 -0.042 0.000 0.840 86 L N 1.592 122.755 121.223 -0.099 0.000 2.599 86 L HA 0.143 4.483 4.340 -0.000 0.000 0.230 86 L C 0.775 177.581 176.870 -0.105 0.000 1.141 86 L CA 0.910 55.688 54.840 -0.103 0.000 0.877 86 L CB -0.121 41.858 42.059 -0.134 0.000 1.009 86 L HN 0.373 nan 8.230 nan 0.000 0.447 87 E N 0.345 120.488 120.200 -0.095 0.000 2.522 87 E HA 0.222 4.572 4.350 -0.000 0.000 0.315 87 E C -2.602 173.970 176.600 -0.046 0.000 0.917 87 E CA -1.439 54.919 56.400 -0.070 0.000 0.796 87 E CB 2.173 31.825 29.700 -0.082 0.000 1.323 87 E HN -0.244 nan 8.360 nan 0.000 0.397 88 P HA 0.047 nan 4.420 nan 0.000 0.259 88 P C -2.389 174.911 177.300 0.001 0.000 1.163 88 P CA -0.708 62.385 63.100 -0.012 0.000 0.760 88 P CB -0.525 31.171 31.700 -0.007 0.000 0.762 89 P HA 0.069 nan 4.420 nan 0.000 0.267 89 P C -0.102 177.229 177.300 0.053 0.000 1.201 89 P CA 0.446 63.567 63.100 0.035 0.000 0.775 89 P CB 0.453 32.175 31.700 0.036 0.000 0.854 90 S N 0.543 116.296 115.700 0.088 0.000 2.501 90 S HA 0.268 4.738 4.470 -0.000 0.000 0.301 90 S C -0.500 174.218 174.600 0.197 0.000 1.096 90 S CA -0.646 57.625 58.200 0.118 0.000 1.063 90 S CB 0.992 64.252 63.200 0.100 0.000 1.042 90 S HN 0.422 nan 8.310 nan 0.000 0.494 91 E N 2.106 122.401 120.200 0.158 0.000 2.216 91 E HA 0.598 4.948 4.350 -0.000 0.000 0.279 91 E C -1.245 175.493 176.600 0.231 0.000 0.997 91 E CA -0.502 55.977 56.400 0.132 0.000 0.817 91 E CB 0.696 30.420 29.700 0.039 0.000 1.096 91 E HN 0.529 nan 8.360 nan 0.000 0.393 92 F N 1.853 121.791 119.950 -0.019 0.000 2.719 92 F HA 0.511 5.038 4.527 0.000 0.000 0.309 92 F C -1.727 174.043 175.800 -0.051 0.000 1.138 92 F CA -1.120 56.861 58.000 -0.031 0.000 0.943 92 F CB 0.625 39.602 39.000 -0.039 0.000 1.304 92 F HN 0.200 nan 8.300 nan 0.000 0.445 93 I N 2.771 123.306 120.570 -0.059 0.000 2.577 93 I HA 0.573 4.743 4.170 -0.000 0.000 0.305 93 I C -0.522 175.561 176.117 -0.058 0.000 0.986 93 I CA -1.131 60.080 61.300 -0.150 0.000 1.189 93 I CB 1.800 39.773 38.000 -0.045 0.000 1.355 93 I HN 0.524 nan 8.210 nan 0.000 0.476 94 I N 2.990 123.489 120.570 -0.118 0.000 2.433 94 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 94 I C -0.453 175.680 176.117 0.026 0.000 1.001 94 I CA -0.769 60.480 61.300 -0.084 0.000 1.119 94 I CB 1.476 39.322 38.000 -0.257 0.000 1.289 94 I HN 0.481 nan 8.210 nan 0.000 0.438 95 K N 2.996 123.416 120.400 0.033 0.000 2.185 95 K HA 0.635 4.955 4.320 -0.000 0.000 0.240 95 K C 0.083 176.824 176.600 0.235 0.000 0.983 95 K CA -0.695 55.694 56.287 0.169 0.000 0.873 95 K CB 2.469 35.114 32.500 0.241 0.000 1.118 95 K HN 0.365 nan 8.250 nan 0.000 0.441 96 V N 0.728 120.791 119.914 0.248 0.000 2.865 96 V HA -0.002 4.118 4.120 -0.000 0.000 0.163 96 V C 0.744 176.963 176.094 0.209 0.000 1.150 96 V CA 0.634 63.069 62.300 0.224 0.000 1.413 96 V CB 0.014 31.959 31.823 0.203 0.000 1.014 96 V HN 1.017 nan 8.190 nan 0.000 0.453 97 Q N -0.899 118.994 119.800 0.155 0.000 2.131 97 Q HA -0.028 4.312 4.340 -0.000 0.000 0.142 97 Q C -0.335 175.715 176.000 0.083 0.000 0.773 97 Q CA 0.711 56.574 55.803 0.099 0.000 0.580 97 Q CB -1.383 27.389 28.738 0.057 0.000 0.979 97 Q HN 0.717 nan 8.270 nan 0.000 0.369 98 D N 0.866 121.321 120.400 0.091 0.000 7.409 98 D HA -0.136 4.504 4.640 -0.000 0.000 0.261 98 D C -0.928 175.405 176.300 0.054 0.000 2.013 98 D CA 0.891 54.935 54.000 0.074 0.000 1.856 98 D CB -0.148 40.696 40.800 0.073 0.000 0.826 98 D HN 0.444 nan 8.370 nan 0.000 0.520 99 I N 2.938 123.536 120.570 0.046 0.000 2.750 99 I HA 0.234 4.404 4.170 -0.000 0.000 0.308 99 I C 0.691 176.818 176.117 0.017 0.000 1.016 99 I CA -0.639 60.680 61.300 0.031 0.000 1.098 99 I CB 1.725 39.747 38.000 0.036 0.000 1.279 99 I HN 0.334 nan 8.210 nan 0.000 0.454 100 N N 3.985 122.688 118.700 0.005 0.000 3.210 100 N HA -0.034 4.706 4.740 -0.000 0.000 0.314 100 N C 0.550 176.052 175.510 -0.013 0.000 1.291 100 N CA -0.029 53.018 53.050 -0.004 0.000 1.202 100 N CB -0.130 38.352 38.487 -0.009 0.000 1.475 100 N HN 0.444 nan 8.380 nan 0.000 0.554 101 D N -1.782 118.611 120.400 -0.011 0.000 2.348 101 D HA -0.037 4.603 4.640 -0.000 0.000 0.211 101 D C -0.351 175.940 176.300 -0.015 0.000 0.998 101 D CA 0.192 54.181 54.000 -0.019 0.000 0.873 101 D CB 0.059 40.847 40.800 -0.019 0.000 0.925 101 D HN 0.086 nan 8.370 nan 0.000 0.524 102 N N 0.812 119.506 118.700 -0.011 0.000 2.456 102 N HA 0.448 5.188 4.740 -0.000 0.000 0.288 102 N C -0.420 175.075 175.510 -0.025 0.000 1.059 102 N CA -0.420 52.622 53.050 -0.013 0.000 0.946 102 N CB 2.048 40.531 38.487 -0.006 0.000 1.150 102 N HN 0.112 nan 8.380 nan 0.000 0.479 103 A N 2.448 125.250 122.820 -0.030 0.000 2.279 103 A HA 0.634 4.954 4.320 -0.000 0.000 0.303 103 A C -2.336 175.203 177.584 -0.074 0.000 1.108 103 A CA -1.399 50.612 52.037 -0.043 0.000 0.830 103 A CB 0.194 19.175 19.000 -0.032 0.000 1.106 103 A HN 0.393 nan 8.150 nan 0.000 0.493 104 P HA 0.472 nan 4.420 nan 0.000 0.279 104 P C -0.880 176.283 177.300 -0.228 0.000 1.239 104 P CA -0.052 62.936 63.100 -0.187 0.000 0.789 104 P CB 0.857 32.425 31.700 -0.220 0.000 0.933 105 E N 1.245 121.255 120.200 -0.316 0.000 2.347 105 E HA 0.382 4.732 4.350 -0.000 0.000 0.285 105 E C -1.321 175.114 176.600 -0.274 0.000 0.925 105 E CA -0.503 55.748 56.400 -0.248 0.000 0.779 105 E CB 1.071 30.724 29.700 -0.078 0.000 1.233 105 E HN 0.209 nan 8.360 nan 0.000 0.414 106 F N 3.440 123.459 119.950 0.114 0.000 2.379 106 F HA 0.260 4.787 4.527 0.000 0.000 0.332 106 F C 1.534 177.423 175.800 0.149 0.000 1.096 106 F CA -0.566 57.542 58.000 0.180 0.000 1.105 106 F CB 0.765 39.922 39.000 0.262 0.000 1.189 106 F HN 0.436 nan 8.300 nan 0.000 0.515 107 L N 0.998 122.459 121.223 0.396 0.000 2.027 107 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 107 L C 0.227 177.193 176.870 0.160 0.000 1.074 107 L CA 1.143 56.128 54.840 0.243 0.000 0.745 107 L CB -0.496 41.706 42.059 0.239 0.000 0.898 107 L HN 0.576 nan 8.230 nan 0.000 0.433 108 N N -0.417 118.356 118.700 0.123 0.000 2.430 108 N HA 0.276 5.016 4.740 -0.000 0.000 0.298 108 N C 0.707 175.993 175.510 -0.374 0.000 1.130 108 N CA 0.069 53.005 53.050 -0.191 0.000 0.894 108 N CB 1.198 39.478 38.487 -0.345 0.000 1.209 108 N HN -0.083 nan 8.380 nan 0.000 0.503 109 G N 0.748 109.391 108.800 -0.262 0.000 2.575 109 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.215 109 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.215 109 G C -1.849 172.867 174.900 -0.307 0.000 1.262 109 G CA 0.861 45.846 45.100 -0.193 0.000 0.807 109 G HN 0.480 nan 8.290 nan 0.000 0.567 110 P HA 0.485 nan 4.420 nan 0.000 0.283 110 P C -1.665 175.434 177.300 -0.335 0.000 1.271 110 P CA -0.694 62.273 63.100 -0.220 0.000 0.841 110 P CB 1.338 33.041 31.700 0.006 0.000 1.122 111 Y N -0.945 119.390 120.300 0.058 0.000 2.512 111 Y HA 0.440 4.990 4.550 -0.000 0.000 0.348 111 Y C 0.382 176.338 175.900 0.092 0.000 0.990 111 Y CA -0.320 57.847 58.100 0.111 0.000 1.033 111 Y CB 1.980 40.417 38.460 -0.039 0.000 1.259 111 Y HN 0.356 nan 8.280 nan 0.000 0.461 112 H N 1.331 120.471 119.070 0.117 0.000 2.744 112 H HA 0.833 5.389 4.556 -0.000 0.000 0.339 112 H C -1.094 174.243 175.328 0.015 0.000 1.004 112 H CA -0.992 55.079 56.048 0.039 0.000 1.257 112 H CB 1.864 31.641 29.762 0.025 0.000 1.552 112 H HN 0.761 nan 8.280 nan 0.000 0.522 113 A N 2.445 125.302 122.820 0.062 0.000 2.498 113 A HA 0.715 5.035 4.320 -0.000 0.000 0.298 113 A C -0.593 176.986 177.584 -0.008 0.000 1.075 113 A CA -0.761 51.279 52.037 0.004 0.000 0.714 113 A CB 1.832 20.793 19.000 -0.065 0.000 1.299 113 A HN 0.572 nan 8.150 nan 0.000 0.407 114 T N -0.014 114.539 114.554 -0.002 0.000 2.893 114 T HA 0.712 5.062 4.350 -0.000 0.000 0.291 114 T C -0.907 173.797 174.700 0.006 0.000 1.028 114 T CA -0.628 61.480 62.100 0.013 0.000 0.995 114 T CB 1.515 70.401 68.868 0.029 0.000 1.051 114 T HN 1.895 nan 8.240 nan 0.000 0.470 115 V N 1.775 121.701 119.914 0.020 0.000 2.752 115 V HA 0.521 4.641 4.120 -0.000 0.000 0.302 115 V C -3.068 173.043 176.094 0.028 0.000 1.133 115 V CA -2.493 59.821 62.300 0.023 0.000 0.919 115 V CB 2.125 33.969 31.823 0.035 0.000 1.026 115 V HN 0.614 nan 8.190 nan 0.000 0.429 116 P HA -0.041 nan 4.420 nan 0.000 0.255 116 P C 0.767 178.078 177.300 0.019 0.000 1.151 116 P CA 0.966 64.079 63.100 0.022 0.000 0.767 116 P CB 0.360 32.070 31.700 0.016 0.000 0.736 117 E N 3.827 124.042 120.200 0.025 0.000 2.154 117 E HA -0.221 4.129 4.350 -0.000 0.000 0.280 117 E C 0.122 176.728 176.600 0.009 0.000 0.846 117 E CA 1.165 57.579 56.400 0.023 0.000 1.446 117 E CB -0.076 29.645 29.700 0.035 0.000 0.784 117 E HN 0.358 nan 8.360 nan 0.000 0.585 118 M N 0.936 120.544 119.600 0.013 0.000 2.266 118 M HA 0.106 4.586 4.480 -0.000 0.000 0.340 118 M C -0.508 175.795 176.300 0.004 0.000 1.486 118 M CA 0.333 55.637 55.300 0.007 0.000 1.209 118 M CB 0.957 33.566 32.600 0.014 0.000 1.714 118 M HN 0.027 nan 8.290 nan 0.000 0.459 119 S N 3.863 119.561 115.700 -0.004 0.000 2.543 119 S HA 0.528 4.998 4.470 -0.000 0.000 0.271 119 S C -0.347 174.249 174.600 -0.008 0.000 1.148 119 S CA -0.856 57.342 58.200 -0.002 0.000 0.914 119 S CB 1.041 64.242 63.200 0.002 0.000 1.096 119 S HN 0.616 nan 8.310 nan 0.000 0.471 120 I N 3.645 124.212 120.570 -0.006 0.000 2.996 120 I HA -0.070 4.100 4.170 -0.000 0.000 0.311 120 I C 0.887 176.996 176.117 -0.013 0.000 1.219 120 I CA 0.185 61.479 61.300 -0.009 0.000 1.452 120 I CB 0.166 38.162 38.000 -0.007 0.000 1.319 120 I HN 0.646 nan 8.210 nan 0.000 0.564 121 L N 6.699 127.911 121.223 -0.019 0.000 2.737 121 L HA -0.015 4.325 4.340 -0.000 0.000 0.279 121 L C 1.021 177.881 176.870 -0.017 0.000 1.200 121 L CA 1.107 55.932 54.840 -0.025 0.000 0.952 121 L CB -0.204 41.838 42.059 -0.029 0.000 1.240 121 L HN 1.011 nan 8.230 nan 0.000 0.486 122 G N 1.746 110.539 108.800 -0.012 0.000 2.151 122 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.156 122 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.156 122 G C 0.109 175.017 174.900 0.012 0.000 1.017 122 G CA -0.073 45.028 45.100 0.002 0.000 0.686 122 G HN 0.669 nan 8.290 nan 0.000 0.503 123 T N 1.029 115.592 114.554 0.016 0.000 2.901 123 T HA 0.492 4.842 4.350 -0.000 0.000 0.301 123 T C 0.966 175.683 174.700 0.028 0.000 1.012 123 T CA 0.582 62.693 62.100 0.018 0.000 1.135 123 T CB 1.640 70.517 68.868 0.016 0.000 0.936 123 T HN 0.624 nan 8.240 nan 0.000 0.539 124 S N 1.417 117.124 115.700 0.012 0.000 2.561 124 S HA 0.070 4.540 4.470 -0.000 0.000 0.294 124 S C 0.981 175.583 174.600 0.004 0.000 1.294 124 S CA -0.440 57.761 58.200 0.003 0.000 1.055 124 S CB 0.067 63.262 63.200 -0.009 0.000 0.819 124 S HN 0.530 nan 8.310 nan 0.000 0.503 125 V N 3.459 123.364 119.914 -0.014 0.000 3.264 125 V HA 0.349 4.469 4.120 -0.000 0.000 0.217 125 V C 0.421 176.472 176.094 -0.070 0.000 1.236 125 V CA 0.696 62.972 62.300 -0.039 0.000 1.287 125 V CB 0.175 31.958 31.823 -0.065 0.000 1.241 125 V HN 0.915 nan 8.190 nan 0.000 0.518 126 T N -0.431 114.063 114.554 -0.100 0.000 2.739 126 T HA 0.345 4.695 4.350 -0.000 0.000 0.303 126 T C -1.262 173.348 174.700 -0.149 0.000 1.389 126 T CA -0.672 61.356 62.100 -0.120 0.000 1.001 126 T CB 1.556 70.340 68.868 -0.140 0.000 1.436 126 T HN 0.255 nan 8.240 nan 0.000 0.500 127 N N 0.879 119.478 118.700 -0.168 0.000 2.438 127 N HA 0.549 5.289 4.740 -0.000 0.000 0.282 127 N C -0.447 174.894 175.510 -0.281 0.000 1.037 127 N CA -0.682 52.243 53.050 -0.209 0.000 0.942 127 N CB 1.920 40.303 38.487 -0.173 0.000 1.136 127 N HN 0.517 nan 8.380 nan 0.000 0.481 128 V N -0.260 119.461 119.914 -0.321 0.000 2.472 128 V HA 0.641 4.761 4.120 -0.000 0.000 0.290 128 V C 0.291 176.245 176.094 -0.234 0.000 1.037 128 V CA -0.675 61.432 62.300 -0.321 0.000 0.908 128 V CB 1.004 32.652 31.823 -0.292 0.000 0.985 128 V HN 0.751 nan 8.190 nan 0.000 0.454 129 T N 1.541 116.095 114.554 0.000 0.000 2.965 129 T HA 0.831 5.181 4.350 -0.000 0.000 0.306 129 T C -0.030 174.867 174.700 0.327 0.000 0.991 129 T CA 0.121 62.295 62.100 0.123 0.000 1.001 129 T CB 1.153 70.035 68.868 0.023 0.000 0.984 129 T HN 1.407 nan 8.240 nan 0.000 0.446 130 A N 3.253 126.292 122.820 0.365 0.000 2.445 130 A HA 0.899 5.219 4.320 -0.000 0.000 0.270 130 A C 0.351 177.898 177.584 -0.061 0.000 1.495 130 A CA -0.696 51.245 52.037 -0.160 0.000 0.840 130 A CB 0.038 18.582 19.000 -0.760 0.000 1.472 130 A HN 1.093 nan 8.150 nan 0.000 0.541 131 T N 0.067 114.524 114.554 -0.163 0.000 3.395 131 T HA 0.426 4.776 4.350 -0.000 0.000 0.330 131 T C -1.454 173.184 174.700 -0.104 0.000 1.076 131 T CA -0.504 61.550 62.100 -0.077 0.000 1.070 131 T CB 1.192 70.045 68.868 -0.024 0.000 1.119 131 T HN 0.685 nan 8.240 nan 0.000 0.462 132 D N 1.409 121.761 120.400 -0.080 0.000 2.210 132 D HA 0.640 5.280 4.640 -0.000 0.000 0.249 132 D C 1.119 177.399 176.300 -0.035 0.000 1.062 132 D CA -0.490 53.470 54.000 -0.066 0.000 0.891 132 D CB 1.262 42.023 40.800 -0.064 0.000 1.186 132 D HN 0.543 nan 8.370 nan 0.000 0.432 133 A N 3.494 126.298 122.820 -0.026 0.000 2.021 133 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 133 A C 1.281 178.866 177.584 0.001 0.000 1.163 133 A CA 0.607 52.639 52.037 -0.009 0.000 0.676 133 A CB -0.294 18.703 19.000 -0.005 0.000 0.818 133 A HN 0.706 nan 8.150 nan 0.000 0.453 134 D N 0.076 120.475 120.400 -0.001 0.000 2.132 134 D HA -0.010 4.630 4.640 -0.000 0.000 0.265 134 D C -0.598 175.714 176.300 0.020 0.000 1.194 134 D CA 0.334 54.341 54.000 0.012 0.000 0.988 134 D CB 0.074 40.879 40.800 0.008 0.000 1.167 134 D HN 0.158 nan 8.370 nan 0.000 0.517 135 D N -0.404 120.015 120.400 0.031 0.000 2.316 135 D HA 0.141 4.781 4.640 -0.000 0.000 0.245 135 D C -1.796 174.515 176.300 0.019 0.000 1.171 135 D CA -1.591 52.434 54.000 0.043 0.000 0.856 135 D CB 1.331 42.181 40.800 0.083 0.000 1.090 135 D HN -0.023 nan 8.370 nan 0.000 0.476 136 P HA 0.044 nan 4.420 nan 0.000 0.261 136 P C 0.673 177.934 177.300 -0.065 0.000 1.268 136 P CA 0.040 63.126 63.100 -0.024 0.000 0.833 136 P CB 0.635 32.323 31.700 -0.019 0.000 1.231 137 V N -2.142 117.721 119.914 -0.085 0.000 3.085 137 V HA 0.123 4.243 4.120 -0.000 0.000 0.245 137 V C 0.383 176.184 176.094 -0.487 0.000 1.114 137 V CA 0.941 63.090 62.300 -0.250 0.000 1.108 137 V CB -0.628 31.072 31.823 -0.205 0.000 0.798 137 V HN -0.065 nan 8.190 nan 0.000 0.471 138 Y N -0.084 120.204 120.300 -0.020 0.000 2.425 138 Y HA 0.670 5.220 4.550 0.000 0.000 0.344 138 Y C 0.821 176.699 175.900 -0.037 0.000 0.969 138 Y CA -0.324 57.756 58.100 -0.033 0.000 1.052 138 Y CB 1.402 39.836 38.460 -0.043 0.000 1.215 138 Y HN 0.300 nan 8.280 nan 0.000 0.451 139 G N 2.604 111.495 108.800 0.151 0.000 2.641 139 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.254 139 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.254 139 G C 0.108 175.007 174.900 -0.002 0.000 1.315 139 G CA 0.276 45.406 45.100 0.050 0.000 0.907 139 G HN 0.804 nan 8.290 nan 0.000 0.572 140 N N 0.389 119.062 118.700 -0.045 0.000 2.295 140 N HA 0.324 5.064 4.740 -0.000 0.000 0.221 140 N C 1.911 177.401 175.510 -0.034 0.000 1.129 140 N CA 0.663 53.678 53.050 -0.059 0.000 0.836 140 N CB 0.436 38.826 38.487 -0.162 0.000 1.040 140 N HN 0.440 nan 8.380 nan 0.000 0.494 141 S N -0.140 115.551 115.700 -0.015 0.000 2.462 141 S HA -0.190 4.280 4.470 -0.000 0.000 0.243 141 S C 1.567 176.160 174.600 -0.011 0.000 1.003 141 S CA 1.346 59.543 58.200 -0.005 0.000 0.970 141 S CB 0.030 63.240 63.200 0.017 0.000 0.762 141 S HN 0.601 nan 8.310 nan 0.000 0.510 142 A N -0.380 122.431 122.820 -0.015 0.000 1.999 142 A HA 0.279 4.599 4.320 -0.000 0.000 0.190 142 A C 0.541 178.107 177.584 -0.031 0.000 1.737 142 A CA -0.315 51.708 52.037 -0.025 0.000 1.257 142 A CB 0.198 19.187 19.000 -0.018 0.000 1.401 142 A HN 0.113 nan 8.150 nan 0.000 0.430 143 K N 1.435 121.825 120.400 -0.016 0.000 2.440 143 K HA 0.093 4.413 4.320 -0.000 0.000 0.275 143 K C -1.158 175.426 176.600 -0.027 0.000 1.082 143 K CA 0.405 56.689 56.287 -0.005 0.000 1.135 143 K CB -0.290 32.222 32.500 0.021 0.000 0.864 143 K HN 0.244 nan 8.250 nan 0.000 0.479 144 L N 3.748 124.930 121.223 -0.068 0.000 2.330 144 L HA 0.460 4.800 4.340 -0.000 0.000 0.271 144 L C -0.611 176.140 176.870 -0.197 0.000 1.013 144 L CA -0.628 54.099 54.840 -0.188 0.000 0.816 144 L CB 1.882 43.731 42.059 -0.350 0.000 1.287 144 L HN 0.303 nan 8.230 nan 0.000 0.435 145 V N 3.468 123.230 119.914 -0.254 0.000 2.447 145 V HA 0.473 4.593 4.120 -0.000 0.000 0.292 145 V C -1.124 174.876 176.094 -0.156 0.000 1.021 145 V CA -0.386 61.837 62.300 -0.128 0.000 0.850 145 V CB 1.028 32.824 31.823 -0.045 0.000 1.005 145 V HN 0.562 nan 8.190 nan 0.000 0.426 146 Y N 3.681 124.012 120.300 0.051 0.000 2.301 146 Y HA 0.700 5.250 4.550 0.000 0.000 0.328 146 Y C 0.962 176.899 175.900 0.062 0.000 1.242 146 Y CA 0.066 58.213 58.100 0.078 0.000 1.323 146 Y CB 1.651 40.164 38.460 0.089 0.000 1.266 146 Y HN 0.632 nan 8.280 nan 0.000 0.527 147 S N 1.677 117.512 115.700 0.226 0.000 2.533 147 S HA 0.318 4.788 4.470 -0.000 0.000 0.271 147 S C -1.119 173.565 174.600 0.139 0.000 1.143 147 S CA -0.861 57.428 58.200 0.150 0.000 0.891 147 S CB 1.079 64.338 63.200 0.098 0.000 1.105 147 S HN 0.627 nan 8.310 nan 0.000 0.468 148 I N 4.631 125.274 120.570 0.120 0.000 2.578 148 I HA 0.064 4.234 4.170 -0.000 0.000 0.286 148 I C 0.540 176.722 176.117 0.109 0.000 1.126 148 I CA 0.004 61.374 61.300 0.117 0.000 1.380 148 I CB 0.297 38.383 38.000 0.144 0.000 1.408 148 I HN 0.627 nan 8.210 nan 0.000 0.532 149 L N 7.185 128.466 121.223 0.097 0.000 2.446 149 L HA 0.323 4.663 4.340 -0.000 0.000 0.219 149 L C 0.482 177.401 176.870 0.082 0.000 1.116 149 L CA 1.001 55.891 54.840 0.084 0.000 0.844 149 L CB -0.807 41.298 42.059 0.076 0.000 0.970 149 L HN 0.807 nan 8.230 nan 0.000 0.457 150 E N -1.360 118.895 120.200 0.091 0.000 2.470 150 E HA 0.405 4.755 4.350 -0.000 0.000 0.287 150 E C -1.093 175.567 176.600 0.101 0.000 1.126 150 E CA 0.163 56.617 56.400 0.091 0.000 0.902 150 E CB 0.677 30.413 29.700 0.061 0.000 1.196 150 E HN -0.033 nan 8.360 nan 0.000 0.430 151 G N 3.218 112.082 108.800 0.107 0.000 2.299 151 G HA2 0.020 3.980 3.960 -0.000 0.000 0.219 151 G HA3 0.020 3.980 3.960 -0.000 0.000 0.219 151 G C -0.215 174.749 174.900 0.107 0.000 2.786 151 G CA -0.219 44.972 45.100 0.153 0.000 1.025 151 G HN 0.261 nan 8.290 nan 0.000 0.582 152 Q N -0.282 119.447 119.800 -0.118 0.000 2.280 152 Q HA 0.140 4.480 4.340 -0.000 0.000 0.228 152 Q C -1.635 173.684 176.000 -1.135 0.000 0.857 152 Q CA -0.175 55.218 55.803 -0.684 0.000 0.939 152 Q CB 0.058 28.509 28.738 -0.478 0.000 1.114 152 Q HN 0.466 nan 8.270 nan 0.000 0.514 153 P HA -0.075 nan 4.420 nan 0.000 0.310 153 P C -0.988 176.082 177.300 -0.383 0.000 1.512 153 P CA 0.155 63.078 63.100 -0.295 0.000 0.753 153 P CB -1.173 30.565 31.700 0.063 0.000 1.608 154 Y N -2.578 117.613 120.300 -0.182 0.000 2.552 154 Y HA -0.264 4.286 4.550 -0.000 0.000 0.053 154 Y C 0.344 175.847 175.900 -0.662 0.000 1.736 154 Y CA -0.085 57.859 58.100 -0.260 0.000 1.384 154 Y CB -1.643 36.716 38.460 -0.168 0.000 2.030 154 Y HN 0.004 nan 8.280 nan 0.000 0.262 155 F N 0.361 120.415 119.950 0.173 0.000 2.603 155 F HA 0.683 5.210 4.527 -0.000 0.000 0.317 155 F C -0.241 175.599 175.800 0.067 0.000 1.066 155 F CA -1.129 56.913 58.000 0.071 0.000 0.941 155 F CB 2.081 41.091 39.000 0.017 0.000 1.291 155 F HN 0.191 nan 8.300 nan 0.000 0.472 156 S N 1.675 117.502 115.700 0.211 0.000 2.454 156 S HA 0.655 5.125 4.470 -0.000 0.000 0.306 156 S C -0.876 173.783 174.600 0.099 0.000 1.100 156 S CA -0.484 57.786 58.200 0.117 0.000 1.087 156 S CB 1.461 64.693 63.200 0.053 0.000 1.019 156 S HN 0.343 nan 8.310 nan 0.000 0.480 157 I N 2.885 123.505 120.570 0.084 0.000 2.301 157 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 157 I C 0.627 176.774 176.117 0.050 0.000 1.046 157 I CA -0.102 61.229 61.300 0.051 0.000 1.282 157 I CB 0.677 38.719 38.000 0.071 0.000 1.409 157 I HN 0.614 nan 8.210 nan 0.000 0.484 158 E N 9.603 129.816 120.200 0.023 0.000 2.351 158 E HA 0.069 4.419 4.350 -0.000 0.000 0.266 158 E C -1.748 174.883 176.600 0.051 0.000 1.031 158 E CA -1.345 55.071 56.400 0.026 0.000 0.911 158 E CB 1.173 30.876 29.700 0.005 0.000 0.986 158 E HN 0.312 nan 8.360 nan 0.000 0.446 159 P HA -0.112 nan 4.420 nan 0.000 0.222 159 P C 0.524 177.946 177.300 0.203 0.000 1.153 159 P CA 1.046 64.234 63.100 0.146 0.000 0.798 159 P CB 0.374 32.129 31.700 0.092 0.000 0.796 160 E N 0.299 120.575 120.200 0.127 0.000 2.033 160 E HA -0.064 4.286 4.350 -0.000 0.000 0.189 160 E C 1.728 178.416 176.600 0.146 0.000 0.979 160 E CA 1.858 58.334 56.400 0.126 0.000 0.802 160 E CB -1.001 28.739 29.700 0.067 0.000 0.763 160 E HN 0.314 nan 8.360 nan 0.000 0.449 161 T N -2.746 111.840 114.554 0.054 0.000 3.069 161 T HA 0.564 4.914 4.350 -0.000 0.000 0.252 161 T C 1.344 175.928 174.700 -0.193 0.000 1.053 161 T CA 0.481 62.564 62.100 -0.028 0.000 0.964 161 T CB 0.738 69.588 68.868 -0.030 0.000 1.005 161 T HN 0.306 nan 8.240 nan 0.000 0.532 162 A N 0.711 123.391 122.820 -0.234 0.000 4.159 162 A HA -0.214 4.106 4.320 -0.000 0.000 0.263 162 A C 0.545 177.968 177.584 -0.267 0.000 0.889 162 A CA 0.834 52.583 52.037 -0.481 0.000 1.227 162 A CB -2.676 15.525 19.000 -1.331 0.000 1.051 162 A HN 0.942 nan 8.150 nan 0.000 0.820 163 I N 1.282 121.742 120.570 -0.183 0.000 3.089 163 I HA 0.123 4.293 4.170 -0.000 0.000 0.321 163 I C 0.430 176.498 176.117 -0.082 0.000 1.222 163 I CA 0.709 61.935 61.300 -0.123 0.000 1.452 163 I CB -0.019 37.935 38.000 -0.078 0.000 1.321 163 I HN 0.301 nan 8.210 nan 0.000 0.539 164 I N 8.327 128.845 120.570 -0.087 0.000 2.474 164 I HA 0.288 4.458 4.170 -0.000 0.000 0.287 164 I C 0.320 176.441 176.117 0.007 0.000 1.048 164 I CA -0.243 61.032 61.300 -0.041 0.000 1.383 164 I CB 0.333 38.268 38.000 -0.108 0.000 1.412 164 I HN 0.532 nan 8.210 nan 0.000 0.531 165 K N 2.966 123.410 120.400 0.073 0.000 2.346 165 K HA 0.617 4.937 4.320 -0.000 0.000 0.238 165 K C -0.409 176.325 176.600 0.223 0.000 1.039 165 K CA -0.966 55.379 56.287 0.097 0.000 0.861 165 K CB 1.489 34.021 32.500 0.054 0.000 1.278 165 K HN 0.676 nan 8.250 nan 0.000 0.460 166 T N -2.036 112.620 114.554 0.170 0.000 2.913 166 T HA 0.452 4.802 4.350 -0.000 0.000 0.287 166 T C 0.512 175.200 174.700 -0.020 0.000 1.008 166 T CA -0.818 61.335 62.100 0.088 0.000 1.067 166 T CB 1.454 70.317 68.868 -0.009 0.000 0.996 166 T HN 0.595 nan 8.240 nan 0.000 0.513 167 A N 1.545 124.292 122.820 -0.122 0.000 2.503 167 A HA 0.539 4.859 4.320 -0.000 0.000 0.263 167 A C -0.191 177.346 177.584 -0.079 0.000 1.258 167 A CA -0.299 51.696 52.037 -0.071 0.000 0.936 167 A CB -0.054 18.919 19.000 -0.046 0.000 1.070 167 A HN 0.556 nan 8.150 nan 0.000 0.522 168 L N 0.975 122.129 121.223 -0.115 0.000 2.386 168 L HA 0.521 4.861 4.340 -0.000 0.000 0.271 168 L C -2.550 174.281 176.870 -0.066 0.000 0.993 168 L CA -2.475 52.315 54.840 -0.083 0.000 0.819 168 L CB 1.884 43.874 42.059 -0.116 0.000 1.294 168 L HN -0.029 nan 8.230 nan 0.000 0.414 169 P HA 0.121 nan 4.420 nan 0.000 0.268 169 P C 0.296 177.581 177.300 -0.026 0.000 1.205 169 P CA -0.009 63.075 63.100 -0.027 0.000 0.771 169 P CB 0.540 32.230 31.700 -0.015 0.000 0.858 170 N N 3.133 121.821 118.700 -0.019 0.000 1.167 170 N HA -0.360 4.380 4.740 -0.000 0.000 0.140 170 N C 0.138 175.632 175.510 -0.026 0.000 0.473 170 N CA 1.197 54.239 53.050 -0.014 0.000 0.991 170 N CB -1.043 37.444 38.487 -0.000 0.000 1.437 170 N HN 0.526 nan 8.380 nan 0.000 0.473 171 M N -0.591 119.001 119.600 -0.015 0.000 3.183 171 M HA -0.075 4.405 4.480 -0.000 0.000 0.261 171 M C -1.421 174.892 176.300 0.021 0.000 0.434 171 M CA -0.087 55.202 55.300 -0.018 0.000 0.985 171 M CB -1.035 31.517 32.600 -0.080 0.000 3.493 171 M HN 0.487 nan 8.290 nan 0.000 0.400 172 D N 2.086 122.505 120.400 0.033 0.000 2.659 172 D HA -0.050 4.590 4.640 -0.000 0.000 0.275 172 D C 1.384 177.727 176.300 0.072 0.000 1.407 172 D CA 0.843 54.872 54.000 0.048 0.000 1.033 172 D CB 0.568 41.394 40.800 0.042 0.000 1.139 172 D HN 0.354 nan 8.370 nan 0.000 0.565 173 R N 2.986 123.537 120.500 0.086 0.000 2.136 173 R HA -0.316 4.024 4.340 -0.000 0.000 0.242 173 R C 1.140 177.495 176.300 0.092 0.000 1.131 173 R CA 2.091 58.264 56.100 0.122 0.000 0.937 173 R CB -0.164 30.203 30.300 0.111 0.000 0.863 173 R HN 0.457 nan 8.270 nan 0.000 0.435 174 E N -0.040 120.199 120.200 0.066 0.000 2.432 174 E HA -0.276 4.074 4.350 -0.000 0.000 0.215 174 E C 1.586 178.210 176.600 0.041 0.000 1.082 174 E CA 1.762 58.192 56.400 0.049 0.000 0.861 174 E CB -0.299 29.428 29.700 0.045 0.000 0.755 174 E HN 0.579 nan 8.360 nan 0.000 0.499 175 A N -0.119 122.732 122.820 0.051 0.000 1.878 175 A HA 0.041 4.361 4.320 -0.000 0.000 0.213 175 A C 1.118 178.712 177.584 0.017 0.000 1.192 175 A CA 0.914 52.973 52.037 0.038 0.000 0.619 175 A CB 0.288 19.319 19.000 0.052 0.000 0.837 175 A HN 0.079 nan 8.150 nan 0.000 0.446 176 K N -0.605 119.819 120.400 0.040 0.000 2.571 176 K HA 0.182 4.502 4.320 -0.000 0.000 0.252 176 K C -0.039 176.566 176.600 0.008 0.000 0.956 176 K CA 0.255 56.500 56.287 -0.070 0.000 0.822 176 K CB 1.291 33.666 32.500 -0.209 0.000 1.286 176 K HN 0.376 nan 8.250 nan 0.000 0.439 177 E N 2.491 122.669 120.200 -0.036 0.000 2.166 177 E HA 0.073 4.423 4.350 -0.000 0.000 0.192 177 E C -0.399 176.307 176.600 0.177 0.000 0.967 177 E CA 0.168 56.640 56.400 0.120 0.000 0.840 177 E CB 0.347 30.092 29.700 0.076 0.000 0.795 177 E HN 0.481 nan 8.360 nan 0.000 0.470 178 E N -0.012 120.128 120.200 -0.100 0.000 2.212 178 E HA 0.387 4.737 4.350 -0.000 0.000 0.270 178 E C -1.436 174.956 176.600 -0.347 0.000 0.956 178 E CA -0.806 55.580 56.400 -0.022 0.000 0.825 178 E CB 1.525 31.207 29.700 -0.029 0.000 1.167 178 E HN 0.101 nan 8.360 nan 0.000 0.400 179 Y N 0.481 120.800 120.300 0.032 0.000 2.433 179 Y HA 0.349 4.899 4.550 -0.000 0.000 0.337 179 Y C -0.517 175.382 175.900 -0.001 0.000 1.026 179 Y CA -0.600 57.541 58.100 0.068 0.000 1.037 179 Y CB 1.399 40.001 38.460 0.236 0.000 1.245 179 Y HN 0.288 nan 8.280 nan 0.000 0.443 180 L N 4.045 125.333 121.223 0.108 0.000 2.296 180 L HA 0.796 5.136 4.340 -0.000 0.000 0.286 180 L C -0.922 175.985 176.870 0.061 0.000 1.023 180 L CA -0.987 53.872 54.840 0.032 0.000 0.812 180 L CB 1.673 43.724 42.059 -0.014 0.000 1.223 180 L HN 0.514 nan 8.230 nan 0.000 0.421 181 V N 5.156 125.077 119.914 0.012 0.000 2.789 181 V HA 0.555 4.675 4.120 -0.000 0.000 0.311 181 V C -1.303 174.784 176.094 -0.011 0.000 1.073 181 V CA -0.532 61.785 62.300 0.028 0.000 0.921 181 V CB 2.567 34.405 31.823 0.026 0.000 1.009 181 V HN 0.391 nan 8.190 nan 0.000 0.426 182 V N 7.860 127.783 119.914 0.015 0.000 2.417 182 V HA 0.644 4.764 4.120 -0.000 0.000 0.291 182 V C -0.503 175.603 176.094 0.021 0.000 1.024 182 V CA -0.328 61.974 62.300 0.003 0.000 0.861 182 V CB 1.553 33.386 31.823 0.017 0.000 0.985 182 V HN 0.824 nan 8.190 nan 0.000 0.436 183 I N 5.996 126.559 120.570 -0.012 0.000 2.525 183 I HA 0.530 4.700 4.170 -0.000 0.000 0.301 183 I C 0.187 176.400 176.117 0.159 0.000 0.992 183 I CA 0.252 61.573 61.300 0.034 0.000 1.162 183 I CB 1.727 39.686 38.000 -0.068 0.000 1.332 183 I HN 0.604 nan 8.210 nan 0.000 0.458 184 Q N 3.169 123.117 119.800 0.247 0.000 2.552 184 Q HA 0.931 5.271 4.340 -0.000 0.000 0.289 184 Q C -1.734 174.423 176.000 0.262 0.000 1.097 184 Q CA -1.230 54.729 55.803 0.260 0.000 0.812 184 Q CB 2.746 31.570 28.738 0.143 0.000 1.460 184 Q HN 0.728 nan 8.270 nan 0.000 0.452 185 A N 1.839 124.706 122.820 0.078 0.000 2.518 185 A HA 0.399 4.719 4.320 -0.000 0.000 0.295 185 A C -1.706 175.789 177.584 -0.149 0.000 1.052 185 A CA -0.582 51.344 52.037 -0.185 0.000 0.824 185 A CB 1.318 20.093 19.000 -0.376 0.000 1.325 185 A HN 0.493 nan 8.150 nan 0.000 0.394 186 K N 1.897 122.207 120.400 -0.151 0.000 2.274 186 K HA 0.307 4.627 4.320 -0.000 0.000 0.262 186 K C -1.206 175.347 176.600 -0.077 0.000 0.961 186 K CA -0.658 55.581 56.287 -0.080 0.000 0.833 186 K CB 1.068 33.543 32.500 -0.042 0.000 1.102 186 K HN 0.753 nan 8.250 nan 0.000 0.436 187 D N 4.703 125.071 120.400 -0.054 0.000 2.346 187 D HA 0.066 4.706 4.640 -0.000 0.000 0.260 187 D C 0.899 177.211 176.300 0.020 0.000 1.252 187 D CA 0.819 54.798 54.000 -0.035 0.000 0.895 187 D CB 0.449 41.228 40.800 -0.034 0.000 1.097 187 D HN 0.723 nan 8.370 nan 0.000 0.489 188 M N 1.059 120.689 119.600 0.051 0.000 7.319 188 M HA -0.259 4.221 4.480 -0.000 0.000 0.149 188 M C 0.741 177.250 176.300 0.349 0.000 0.480 188 M CA 1.413 56.819 55.300 0.175 0.000 1.311 188 M CB -1.623 31.065 32.600 0.146 0.000 0.421 188 M HN 0.604 nan 8.290 nan 0.000 0.259 189 G N 0.629 109.589 108.800 0.267 0.000 3.106 189 G HA2 0.309 4.269 3.960 -0.000 0.000 0.352 189 G HA3 0.309 4.269 3.960 -0.000 0.000 0.352 189 G C 0.894 175.640 174.900 -0.257 0.000 0.563 189 G CA 1.069 46.177 45.100 0.013 0.000 0.945 189 G HN 2.310 nan 8.290 nan 0.000 0.470 190 G N 1.443 109.998 108.800 -0.408 0.000 2.184 190 G HA2 0.198 4.158 3.960 -0.000 0.000 0.206 190 G HA3 0.198 4.158 3.960 -0.000 0.000 0.206 190 G C -0.047 174.318 174.900 -0.893 0.000 0.995 190 G CA 0.605 45.277 45.100 -0.712 0.000 0.651 190 G HN 2.444 nan 8.290 nan 0.000 0.511 191 H N -0.169 118.899 119.070 -0.004 0.000 3.163 191 H HA 0.581 5.137 4.556 0.000 0.000 0.322 191 H C 0.170 175.495 175.328 -0.005 0.000 1.047 191 H CA -0.338 55.708 56.048 -0.003 0.000 1.418 191 H CB 0.492 30.252 29.762 -0.004 0.000 2.016 191 H HN 0.523 nan 8.280 nan 0.000 0.454 192 S N 1.656 117.404 115.700 0.080 0.000 2.633 192 S HA 0.418 4.888 4.470 -0.000 0.000 0.257 192 S C 1.594 176.227 174.600 0.054 0.000 1.265 192 S CA 0.108 58.336 58.200 0.047 0.000 0.980 192 S CB 0.324 63.541 63.200 0.029 0.000 1.017 192 S HN 1.736 nan 8.310 nan 0.000 0.577 193 G N -0.746 108.073 108.800 0.031 0.000 2.203 193 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.263 193 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.263 193 G C 0.500 175.414 174.900 0.023 0.000 1.012 193 G CA 0.283 45.396 45.100 0.022 0.000 0.749 193 G HN 1.290 nan 8.290 nan 0.000 0.512 194 G N -1.380 107.438 108.800 0.030 0.000 2.580 194 G HA2 0.672 4.632 3.960 -0.000 0.000 0.278 194 G HA3 0.672 4.632 3.960 -0.000 0.000 0.278 194 G C -0.067 174.835 174.900 0.003 0.000 1.212 194 G CA -0.716 44.399 45.100 0.025 0.000 0.939 194 G HN 0.479 nan 8.290 nan 0.000 0.513 195 L N -0.310 120.907 121.223 -0.011 0.000 2.358 195 L HA 0.569 4.909 4.340 -0.000 0.000 0.268 195 L C 0.495 177.349 176.870 -0.026 0.000 1.032 195 L CA -0.394 54.434 54.840 -0.021 0.000 0.805 195 L CB 2.189 44.229 42.059 -0.032 0.000 1.253 195 L HN 0.556 nan 8.230 nan 0.000 0.452 196 S N -0.622 115.068 115.700 -0.017 0.000 2.745 196 S HA 0.770 5.240 4.470 -0.000 0.000 0.283 196 S C -0.336 174.278 174.600 0.023 0.000 1.170 196 S CA -0.676 57.527 58.200 0.006 0.000 1.119 196 S CB 0.968 64.181 63.200 0.021 0.000 1.035 196 S HN 0.807 nan 8.310 nan 0.000 0.483 197 G N 2.169 110.986 108.800 0.028 0.000 2.487 197 G HA2 0.626 4.586 3.960 -0.000 0.000 0.314 197 G HA3 0.626 4.586 3.960 -0.000 0.000 0.314 197 G C -0.269 174.876 174.900 0.409 0.000 1.267 197 G CA -0.734 44.421 45.100 0.091 0.000 0.937 197 G HN 0.799 nan 8.290 nan 0.000 0.481 198 T N -1.125 113.688 114.554 0.431 0.000 2.918 198 T HA 0.793 5.143 4.350 -0.000 0.000 0.286 198 T C -0.279 174.559 174.700 0.230 0.000 1.026 198 T CA -0.856 61.454 62.100 0.349 0.000 1.031 198 T CB 2.348 71.311 68.868 0.158 0.000 1.046 198 T HN 0.607 nan 8.240 nan 0.000 0.479 199 T N 0.491 114.972 114.554 -0.122 0.000 2.923 199 T HA 0.521 4.871 4.350 -0.000 0.000 0.311 199 T C -0.675 173.933 174.700 -0.152 0.000 1.183 199 T CA -0.442 61.496 62.100 -0.269 0.000 1.020 199 T CB 1.846 70.269 68.868 -0.742 0.000 1.165 199 T HN 0.782 nan 8.240 nan 0.000 0.482 200 T N 3.880 118.368 114.554 -0.110 0.000 2.856 200 T HA 0.585 4.935 4.350 -0.000 0.000 0.292 200 T C -0.660 173.986 174.700 -0.089 0.000 0.980 200 T CA -0.390 61.656 62.100 -0.091 0.000 1.091 200 T CB 0.269 69.086 68.868 -0.086 0.000 0.936 200 T HN 0.464 nan 8.240 nan 0.000 0.503 201 L N 3.359 124.517 121.223 -0.108 0.000 2.404 201 L HA 0.384 4.724 4.340 -0.000 0.000 0.272 201 L C -0.445 176.311 176.870 -0.190 0.000 0.980 201 L CA -0.594 54.170 54.840 -0.126 0.000 0.836 201 L CB 1.781 43.760 42.059 -0.133 0.000 1.238 201 L HN 0.631 nan 8.230 nan 0.000 0.408 202 T N 3.677 118.047 114.554 -0.307 0.000 2.747 202 T HA 0.346 4.696 4.350 -0.000 0.000 0.301 202 T C -0.032 174.575 174.700 -0.155 0.000 0.952 202 T CA -0.311 61.615 62.100 -0.289 0.000 0.983 202 T CB 0.952 69.481 68.868 -0.564 0.000 0.930 202 T HN 0.231 nan 8.240 nan 0.000 0.494 203 V N 4.403 124.270 119.914 -0.078 0.000 2.427 203 V HA 0.581 4.701 4.120 -0.000 0.000 0.286 203 V C 0.424 176.606 176.094 0.146 0.000 1.034 203 V CA -0.772 61.492 62.300 -0.061 0.000 0.893 203 V CB 1.303 32.951 31.823 -0.293 0.000 0.982 203 V HN 0.940 nan 8.190 nan 0.000 0.452 204 T N 4.858 119.480 114.554 0.113 0.000 2.907 204 T HA 0.762 5.112 4.350 -0.000 0.000 0.292 204 T C -0.480 174.295 174.700 0.124 0.000 1.043 204 T CA -0.656 61.551 62.100 0.178 0.000 1.003 204 T CB 1.835 70.777 68.868 0.123 0.000 1.084 204 T HN 0.371 nan 8.240 nan 0.000 0.483 205 L N 1.376 122.688 121.223 0.148 0.000 2.332 205 L HA 0.587 4.927 4.340 -0.000 0.000 0.269 205 L C 1.394 178.310 176.870 0.076 0.000 1.016 205 L CA -1.067 53.826 54.840 0.089 0.000 0.809 205 L CB 1.482 43.592 42.059 0.085 0.000 1.280 205 L HN 0.893 nan 8.230 nan 0.000 0.447 206 T N -3.259 111.327 114.554 0.054 0.000 4.510 206 T HA 0.146 4.496 4.350 -0.000 0.000 0.300 206 T C 0.248 174.976 174.700 0.046 0.000 1.079 206 T CA 0.186 62.313 62.100 0.046 0.000 1.123 206 T CB 0.670 69.559 68.868 0.035 0.000 2.102 206 T HN 0.655 nan 8.240 nan 0.000 0.438 207 D N -1.472 118.950 120.400 0.036 0.000 3.081 207 D HA 0.267 4.907 4.640 -0.000 0.000 0.243 207 D C 0.334 176.651 176.300 0.029 0.000 1.388 207 D CA 0.530 54.550 54.000 0.034 0.000 1.245 207 D CB 0.284 41.102 40.800 0.029 0.000 1.319 207 D HN 0.451 nan 8.370 nan 0.000 0.377 208 V N 0.937 120.865 119.914 0.023 0.000 3.713 208 V HA -0.262 3.858 4.120 -0.000 0.000 0.529 208 V C 0.005 176.104 176.094 0.007 0.000 0.682 208 V CA 0.702 63.013 62.300 0.018 0.000 2.089 208 V CB -0.242 31.596 31.823 0.026 0.000 2.494 208 V HN 0.517 nan 8.190 nan 0.000 0.516 209 N N 1.720 120.417 118.700 -0.006 0.000 2.451 209 N HA 0.152 4.892 4.740 -0.000 0.000 0.264 209 N C 0.374 175.882 175.510 -0.003 0.000 1.167 209 N CA 0.410 53.428 53.050 -0.053 0.000 0.898 209 N CB -0.081 38.309 38.487 -0.162 0.000 1.176 209 N HN 0.815 nan 8.380 nan 0.000 0.507 210 D N -0.947 119.481 120.400 0.047 0.000 2.924 210 D HA -0.039 4.601 4.640 -0.000 0.000 0.239 210 D C -0.802 175.560 176.300 0.104 0.000 1.198 210 D CA 0.316 54.371 54.000 0.091 0.000 0.958 210 D CB -1.105 39.737 40.800 0.071 0.000 1.169 210 D HN 0.227 nan 8.370 nan 0.000 0.438 211 N N 0.827 119.598 118.700 0.118 0.000 2.493 211 N HA 0.171 4.911 4.740 -0.000 0.000 0.279 211 N C -2.940 172.690 175.510 0.201 0.000 1.082 211 N CA -1.250 51.884 53.050 0.140 0.000 0.963 211 N CB 2.914 41.446 38.487 0.076 0.000 1.627 211 N HN -0.056 nan 8.380 nan 0.000 0.499 212 P HA 0.237 nan 4.420 nan 0.000 0.272 212 P C -2.802 174.612 177.300 0.191 0.000 1.240 212 P CA -0.948 62.419 63.100 0.446 0.000 0.791 212 P CB 0.274 32.194 31.700 0.367 0.000 0.978 213 P HA 0.341 nan 4.420 nan 0.000 0.281 213 P C -0.666 176.662 177.300 0.046 0.000 1.281 213 P CA -0.416 62.738 63.100 0.091 0.000 0.811 213 P CB 0.855 32.611 31.700 0.093 0.000 1.154 214 K N 0.186 120.642 120.400 0.094 0.000 2.340 214 K HA 0.528 4.848 4.320 -0.000 0.000 0.244 214 K C -1.558 175.246 176.600 0.340 0.000 0.973 214 K CA -0.529 55.813 56.287 0.091 0.000 0.828 214 K CB 0.995 33.554 32.500 0.098 0.000 1.226 214 K HN 0.170 nan 8.250 nan 0.000 0.437 215 F N 1.058 120.997 119.950 -0.020 0.000 2.508 215 F HA 0.415 4.942 4.527 -0.000 0.000 0.325 215 F C 1.207 177.054 175.800 0.079 0.000 1.090 215 F CA -1.065 56.976 58.000 0.068 0.000 0.945 215 F CB 1.429 40.491 39.000 0.103 0.000 1.156 215 F HN 0.853 nan 8.300 nan 0.000 0.463 216 A N 3.031 126.035 122.820 0.308 0.000 1.881 216 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 216 A C 0.327 177.926 177.584 0.025 0.000 1.215 216 A CA 1.997 54.127 52.037 0.156 0.000 0.648 216 A CB -0.547 18.564 19.000 0.185 0.000 0.832 216 A HN 0.754 nan 8.150 nan 0.000 0.455 217 Q N -3.707 116.023 119.800 -0.116 0.000 2.553 217 Q HA 0.649 4.989 4.340 -0.000 0.000 0.293 217 Q C 0.244 176.122 176.000 -0.203 0.000 1.038 217 Q CA -0.008 55.670 55.803 -0.208 0.000 0.777 217 Q CB 1.265 29.831 28.738 -0.287 0.000 1.487 217 Q HN -0.013 nan 8.270 nan 0.000 0.426 218 S N -0.375 115.252 115.700 -0.122 0.000 2.453 218 S HA 0.121 4.591 4.470 -0.000 0.000 0.231 218 S C 0.117 174.709 174.600 -0.013 0.000 1.005 218 S CA 0.384 58.563 58.200 -0.035 0.000 0.949 218 S CB 0.079 63.255 63.200 -0.040 0.000 0.774 218 S HN 0.470 nan 8.310 nan 0.000 0.510 219 L N 1.400 122.547 121.223 -0.126 0.000 2.404 219 L HA 0.479 4.819 4.340 -0.000 0.000 0.272 219 L C -1.798 174.962 176.870 -0.183 0.000 0.980 219 L CA -0.768 54.027 54.840 -0.074 0.000 0.836 219 L CB 1.237 43.280 42.059 -0.027 0.000 1.238 219 L HN 0.121 nan 8.230 nan 0.000 0.408 220 Y N 2.292 122.542 120.300 -0.083 0.000 2.419 220 Y HA 0.477 5.027 4.550 -0.000 0.000 0.328 220 Y C -0.397 175.238 175.900 -0.442 0.000 1.162 220 Y CA -0.333 57.647 58.100 -0.200 0.000 1.174 220 Y CB 1.574 39.993 38.460 -0.068 0.000 1.228 220 Y HN 0.519 nan 8.280 nan 0.000 0.473 221 H N 1.639 120.398 119.070 -0.519 0.000 2.679 221 H HA 0.611 5.167 4.556 -0.000 0.000 0.360 221 H C -1.339 173.433 175.328 -0.928 0.000 1.105 221 H CA -0.660 55.100 56.048 -0.480 0.000 1.196 221 H CB 1.270 30.872 29.762 -0.266 0.000 1.636 221 H HN 0.473 nan 8.280 nan 0.000 0.531 222 F N -0.243 119.780 119.950 0.122 0.000 2.950 222 F HA 0.703 5.230 4.527 -0.000 0.000 0.327 222 F C -0.417 175.416 175.800 0.056 0.000 1.197 222 F CA -0.832 57.205 58.000 0.063 0.000 0.954 222 F CB 1.529 40.525 39.000 -0.006 0.000 1.442 222 F HN 0.542 nan 8.300 nan 0.000 0.509 223 S N -0.243 115.616 115.700 0.264 0.000 2.587 223 S HA 0.782 5.252 4.470 -0.000 0.000 0.269 223 S C -1.796 172.879 174.600 0.124 0.000 1.154 223 S CA -0.879 57.417 58.200 0.160 0.000 0.824 223 S CB 1.730 65.002 63.200 0.120 0.000 1.118 223 S HN 1.222 nan 8.310 nan 0.000 0.462 224 V N 1.459 121.437 119.914 0.105 0.000 2.903 224 V HA 0.602 4.722 4.120 -0.000 0.000 0.289 224 V C -2.976 173.161 176.094 0.071 0.000 1.355 224 V CA -1.577 60.777 62.300 0.089 0.000 0.953 224 V CB 2.464 34.356 31.823 0.116 0.000 1.102 224 V HN 0.886 nan 8.190 nan 0.000 0.435 225 P HA 0.278 nan 4.420 nan 0.000 0.276 225 P C -0.503 176.810 177.300 0.022 0.000 1.230 225 P CA 0.009 63.129 63.100 0.032 0.000 0.776 225 P CB 0.603 32.318 31.700 0.024 0.000 0.888 226 E N 1.144 121.350 120.200 0.011 0.000 2.392 226 E HA 0.161 4.511 4.350 -0.000 0.000 0.307 226 E C -0.301 176.279 176.600 -0.033 0.000 1.505 226 E CA -0.258 56.135 56.400 -0.012 0.000 1.716 226 E CB -0.287 29.404 29.700 -0.015 0.000 1.450 226 E HN 0.318 nan 8.360 nan 0.000 0.484 227 D N -0.104 120.276 120.400 -0.033 0.000 1.478 227 D HA -0.162 4.478 4.640 -0.000 0.000 0.685 227 D C -0.164 176.114 176.300 -0.037 0.000 0.911 227 D CA 0.401 54.378 54.000 -0.039 0.000 1.182 227 D CB 0.042 40.829 40.800 -0.020 0.000 2.087 227 D HN 0.099 nan 8.370 nan 0.000 0.404 228 V N 2.636 122.538 119.914 -0.021 0.000 5.693 228 V HA -0.190 3.930 4.120 -0.000 0.000 0.164 228 V C 1.133 177.212 176.094 -0.025 0.000 0.831 228 V CA 1.129 63.419 62.300 -0.017 0.000 0.611 228 V CB -0.445 31.373 31.823 -0.009 0.000 0.442 228 V HN 0.306 nan 8.190 nan 0.000 0.372 229 V N 7.710 127.611 119.914 -0.021 0.000 3.442 229 V HA 0.130 4.250 4.120 -0.000 0.000 0.278 229 V C 0.604 176.686 176.094 -0.020 0.000 1.215 229 V CA 1.335 63.622 62.300 -0.021 0.000 1.227 229 V CB -0.758 31.056 31.823 -0.015 0.000 0.987 229 V HN 0.587 nan 8.190 nan 0.000 0.468 230 L N -0.883 120.327 121.223 -0.021 0.000 2.434 230 L HA 0.706 5.046 4.340 -0.000 0.000 0.260 230 L C 1.239 178.095 176.870 -0.024 0.000 0.983 230 L CA -0.283 54.545 54.840 -0.020 0.000 0.820 230 L CB 1.571 43.620 42.059 -0.016 0.000 1.361 230 L HN 0.252 nan 8.230 nan 0.000 0.410 231 G N 1.996 110.781 108.800 -0.025 0.000 2.678 231 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.362 231 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.362 231 G C 0.293 175.175 174.900 -0.030 0.000 1.169 231 G CA 1.148 46.233 45.100 -0.026 0.000 0.933 231 G HN 0.632 nan 8.290 nan 0.000 0.587 232 T N -0.283 114.260 114.554 -0.018 0.000 2.762 232 T HA 0.748 5.098 4.350 -0.000 0.000 0.272 232 T C 0.191 174.885 174.700 -0.010 0.000 0.982 232 T CA 0.242 62.333 62.100 -0.015 0.000 1.013 232 T CB 1.648 70.509 68.868 -0.011 0.000 1.309 232 T HN 1.594 nan 8.240 nan 0.000 0.572 233 A N -0.353 122.451 122.820 -0.026 0.000 2.311 233 A HA 0.770 5.090 4.320 -0.000 0.000 0.334 233 A C -0.048 177.496 177.584 -0.067 0.000 1.139 233 A CA -0.524 51.483 52.037 -0.049 0.000 0.830 233 A CB 0.268 19.227 19.000 -0.070 0.000 1.234 233 A HN 0.673 nan 8.150 nan 0.000 0.483 234 I N 0.502 120.990 120.570 -0.136 0.000 3.534 234 I HA 0.405 4.575 4.170 -0.000 0.000 0.251 234 I C 1.221 177.159 176.117 -0.299 0.000 1.136 234 I CA 0.886 62.074 61.300 -0.186 0.000 1.475 234 I CB -0.328 37.520 38.000 -0.252 0.000 1.526 234 I HN 0.703 nan 8.210 nan 0.000 0.454 235 G N 0.349 108.812 108.800 -0.562 0.000 2.694 235 G HA2 0.750 4.710 3.960 -0.000 0.000 0.290 235 G HA3 0.750 4.710 3.960 -0.000 0.000 0.290 235 G C -1.212 173.385 174.900 -0.506 0.000 1.386 235 G CA -0.645 44.009 45.100 -0.744 0.000 0.872 235 G HN -0.069 nan 8.290 nan 0.000 0.475 236 R N -0.204 120.142 120.500 -0.257 0.000 2.502 236 R HA 0.533 4.873 4.340 -0.000 0.000 0.300 236 R C -0.665 175.556 176.300 -0.131 0.000 0.984 236 R CA -0.671 55.322 56.100 -0.179 0.000 0.882 236 R CB 2.195 32.433 30.300 -0.104 0.000 1.180 236 R HN 0.591 nan 8.270 nan 0.000 0.444 237 V N -0.052 119.683 119.914 -0.299 0.000 2.513 237 V HA 0.605 4.725 4.120 -0.000 0.000 0.299 237 V C -0.406 175.521 176.094 -0.278 0.000 1.035 237 V CA -0.844 61.142 62.300 -0.525 0.000 0.889 237 V CB 1.806 32.890 31.823 -1.232 0.000 0.988 237 V HN 0.655 nan 8.190 nan 0.000 0.440 238 K N 3.129 123.442 120.400 -0.145 0.000 2.203 238 K HA 0.848 5.168 4.320 -0.000 0.000 0.251 238 K C -0.305 176.341 176.600 0.075 0.000 0.944 238 K CA -0.393 55.902 56.287 0.013 0.000 0.829 238 K CB 1.960 34.502 32.500 0.070 0.000 1.125 238 K HN 1.150 nan 8.250 nan 0.000 0.430 239 A N 2.630 125.605 122.820 0.260 0.000 2.306 239 A HA 0.445 4.765 4.320 -0.000 0.000 0.330 239 A C -0.775 176.940 177.584 0.218 0.000 1.146 239 A CA -0.649 51.597 52.037 0.347 0.000 0.827 239 A CB 0.709 19.950 19.000 0.402 0.000 1.178 239 A HN 0.825 nan 8.150 nan 0.000 0.490 240 N N 0.651 119.458 118.700 0.179 0.000 2.722 240 N HA 0.186 4.926 4.740 -0.000 0.000 0.242 240 N C -1.654 173.912 175.510 0.093 0.000 1.398 240 N CA -0.277 52.843 53.050 0.118 0.000 0.755 240 N CB 0.684 39.226 38.487 0.093 0.000 1.268 240 N HN 0.640 nan 8.380 nan 0.000 0.522 241 D N 1.301 121.755 120.400 0.089 0.000 2.402 241 D HA -0.037 4.603 4.640 -0.000 0.000 0.268 241 D C 1.058 177.389 176.300 0.050 0.000 1.294 241 D CA 0.695 54.733 54.000 0.063 0.000 0.945 241 D CB 0.861 41.686 40.800 0.041 0.000 1.112 241 D HN 0.472 nan 8.370 nan 0.000 0.517 242 Q N 1.739 121.569 119.800 0.049 0.000 2.170 242 Q HA -0.102 4.238 4.340 -0.000 0.000 0.203 242 Q C 0.036 176.057 176.000 0.036 0.000 0.976 242 Q CA 0.790 56.619 55.803 0.043 0.000 0.858 242 Q CB 0.091 28.854 28.738 0.043 0.000 0.907 242 Q HN 0.527 nan 8.270 nan 0.000 0.433 243 D N 1.791 122.209 120.400 0.031 0.000 2.383 243 D HA 0.059 4.699 4.640 -0.000 0.000 0.275 243 D C -0.083 176.226 176.300 0.016 0.000 1.344 243 D CA 0.070 54.083 54.000 0.022 0.000 0.984 243 D CB -0.135 40.670 40.800 0.008 0.000 1.104 243 D HN 0.166 nan 8.370 nan 0.000 0.524 244 I N -0.258 120.325 120.570 0.022 0.000 3.246 244 I HA 0.414 4.584 4.170 -0.000 0.000 0.280 244 I C 1.461 177.586 176.117 0.013 0.000 1.239 244 I CA -0.170 61.142 61.300 0.020 0.000 1.336 244 I CB -0.160 37.855 38.000 0.024 0.000 1.383 244 I HN 0.482 nan 8.210 nan 0.000 0.617 245 G N 1.637 110.444 108.800 0.011 0.000 2.528 245 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.262 245 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.262 245 G C 0.766 175.665 174.900 -0.003 0.000 1.200 245 G CA 0.461 45.564 45.100 0.005 0.000 0.951 245 G HN 0.929 nan 8.290 nan 0.000 0.566 246 E N 0.714 120.908 120.200 -0.009 0.000 2.171 246 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 246 E C 2.260 178.847 176.600 -0.022 0.000 0.997 246 E CA 1.701 58.087 56.400 -0.023 0.000 0.810 246 E CB -0.302 29.379 29.700 -0.031 0.000 0.738 246 E HN 0.426 nan 8.360 nan 0.000 0.467 247 N N -0.386 118.305 118.700 -0.014 0.000 2.571 247 N HA -0.049 4.691 4.740 -0.000 0.000 0.189 247 N C 0.923 176.409 175.510 -0.041 0.000 1.154 247 N CA 0.793 53.822 53.050 -0.034 0.000 0.907 247 N CB 0.237 38.710 38.487 -0.024 0.000 0.977 247 N HN 0.157 nan 8.380 nan 0.000 0.449 248 A N -0.458 122.353 122.820 -0.014 0.000 2.026 248 A HA 0.124 4.444 4.320 -0.000 0.000 0.201 248 A C 0.929 178.529 177.584 0.026 0.000 1.318 248 A CA -0.143 51.898 52.037 0.007 0.000 0.857 248 A CB -0.134 18.879 19.000 0.021 0.000 0.939 248 A HN 0.143 nan 8.150 nan 0.000 0.476 249 Q N 1.720 121.530 119.800 0.017 0.000 2.275 249 Q HA 0.213 4.553 4.340 -0.000 0.000 0.293 249 Q C -0.677 175.357 176.000 0.056 0.000 1.129 249 Q CA 0.404 56.225 55.803 0.031 0.000 0.971 249 Q CB -0.006 28.733 28.738 0.003 0.000 1.098 249 Q HN 0.449 nan 8.270 nan 0.000 0.386 250 S N 1.804 117.580 115.700 0.127 0.000 2.578 250 S HA 0.532 5.002 4.470 -0.000 0.000 0.301 250 S C -0.801 173.967 174.600 0.280 0.000 1.091 250 S CA -0.853 57.457 58.200 0.182 0.000 1.032 250 S CB 1.994 65.326 63.200 0.220 0.000 1.064 250 S HN 0.462 nan 8.310 nan 0.000 0.508 251 S N 1.709 117.551 115.700 0.237 0.000 2.420 251 S HA 0.507 4.977 4.470 -0.000 0.000 0.313 251 S C -1.309 173.479 174.600 0.313 0.000 1.079 251 S CA -0.452 57.901 58.200 0.254 0.000 1.104 251 S CB -0.105 63.179 63.200 0.139 0.000 0.969 251 S HN 0.478 nan 8.310 nan 0.000 0.471 252 Y N 3.078 123.421 120.300 0.071 0.000 2.320 252 Y HA 0.525 5.075 4.550 -0.000 0.000 0.324 252 Y C 0.456 176.393 175.900 0.062 0.000 1.190 252 Y CA -1.031 57.120 58.100 0.085 0.000 1.215 252 Y CB 0.987 39.472 38.460 0.042 0.000 1.221 252 Y HN 0.629 nan 8.280 nan 0.000 0.486 253 D N -0.324 120.193 120.400 0.196 0.000 2.755 253 D HA 0.361 5.001 4.640 -0.000 0.000 0.277 253 D C -1.552 174.814 176.300 0.109 0.000 1.261 253 D CA -0.690 53.390 54.000 0.132 0.000 0.759 253 D CB 0.551 41.410 40.800 0.099 0.000 1.279 253 D HN 0.213 nan 8.370 nan 0.000 0.420 254 I N -0.090 120.535 120.570 0.091 0.000 2.428 254 I HA 0.531 4.701 4.170 -0.000 0.000 0.296 254 I C -0.117 176.046 176.117 0.075 0.000 0.985 254 I CA -0.694 60.656 61.300 0.085 0.000 1.260 254 I CB 0.796 38.844 38.000 0.081 0.000 1.389 254 I HN 0.316 nan 8.210 nan 0.000 0.484 260 T N -1.679 112.991 114.554 0.194 0.000 2.591 260 T HA 0.728 5.078 4.350 -0.000 0.000 0.274 260 T C 0.960 175.728 174.700 0.114 0.000 0.945 260 T CA 1.208 63.425 62.100 0.194 0.000 1.087 260 T CB 1.126 70.095 68.868 0.168 0.000 1.416 260 T HN 1.694 nan 8.240 nan 0.000 0.514 261 A N -0.650 122.217 122.820 0.078 0.000 3.648 261 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 261 A C 1.011 178.533 177.584 -0.104 0.000 1.021 261 A CA 0.953 52.995 52.037 0.008 0.000 1.818 261 A CB -2.396 16.616 19.000 0.020 0.000 0.808 261 A HN 0.645 nan 8.150 nan 0.000 0.745 262 L N -0.817 120.246 121.223 -0.267 0.000 2.611 262 L HA 0.417 4.757 4.340 -0.000 0.000 0.229 262 L C -0.215 176.076 176.870 -0.965 0.000 1.137 262 L CA 0.291 54.746 54.840 -0.642 0.000 0.901 262 L CB -0.049 41.446 42.059 -0.941 0.000 1.098 262 L HN 0.369 nan 8.230 nan 0.000 0.456 263 F N -0.354 119.536 119.950 -0.100 0.000 2.579 263 F HA 0.377 4.904 4.527 0.000 0.000 0.325 263 F C 0.524 176.284 175.800 -0.066 0.000 1.162 263 F CA -1.035 56.906 58.000 -0.098 0.000 0.946 263 F CB 1.291 40.219 39.000 -0.119 0.000 1.211 263 F HN -0.174 nan 8.300 nan 0.000 0.447 264 E N 2.822 123.090 120.200 0.114 0.000 2.374 264 E HA 0.411 4.761 4.350 -0.000 0.000 0.260 264 E C -0.767 175.864 176.600 0.052 0.000 1.101 264 E CA -0.321 56.114 56.400 0.058 0.000 0.907 264 E CB 2.432 32.142 29.700 0.017 0.000 1.014 264 E HN 0.678 nan 8.360 nan 0.000 0.427 265 I N 0.176 120.763 120.570 0.028 0.000 2.582 265 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 265 I C -0.965 175.145 176.117 -0.012 0.000 1.066 265 I CA -0.165 61.137 61.300 0.004 0.000 1.053 265 I CB 1.978 40.002 38.000 0.040 0.000 1.241 265 I HN 0.329 nan 8.210 nan 0.000 0.421 266 T N 3.502 118.017 114.554 -0.064 0.000 2.924 266 T HA 0.375 4.725 4.350 -0.000 0.000 0.291 266 T C 0.884 175.486 174.700 -0.163 0.000 1.045 266 T CA -0.168 61.880 62.100 -0.087 0.000 1.015 266 T CB 1.567 70.385 68.868 -0.083 0.000 1.103 266 T HN 0.770 nan 8.240 nan 0.000 0.496 267 S N 1.850 117.468 115.700 -0.136 0.000 2.350 267 S HA -0.193 4.277 4.470 -0.000 0.000 0.496 267 S C 0.337 174.736 174.600 -0.336 0.000 1.000 267 S CA 1.450 59.558 58.200 -0.154 0.000 2.956 267 S CB -0.623 62.520 63.200 -0.095 0.000 2.036 267 S HN 0.958 nan 8.310 nan 0.000 0.438 268 D N -1.058 119.141 120.400 -0.337 0.000 2.717 268 D HA 0.535 5.175 4.640 -0.000 0.000 0.223 268 D C -0.953 175.268 176.300 -0.132 0.000 1.240 268 D CA 0.119 54.007 54.000 -0.186 0.000 0.801 268 D CB 1.388 42.081 40.800 -0.178 0.000 1.556 268 D HN 0.565 nan 8.370 nan 0.000 0.462 269 A N 2.755 125.526 122.820 -0.081 0.000 3.029 269 A HA 0.173 4.493 4.320 -0.000 0.000 0.251 269 A C 1.033 178.583 177.584 -0.056 0.000 1.749 269 A CA 0.342 52.346 52.037 -0.055 0.000 1.386 269 A CB -0.729 18.248 19.000 -0.040 0.000 1.043 269 A HN 0.506 nan 8.150 nan 0.000 0.638 270 Q N -0.903 118.854 119.800 -0.072 0.000 2.481 270 Q HA 0.493 4.833 4.340 -0.000 0.000 0.219 270 Q C 0.955 176.926 176.000 -0.049 0.000 0.920 270 Q CA 0.807 56.572 55.803 -0.064 0.000 0.915 270 Q CB 0.240 28.927 28.738 -0.084 0.000 1.057 270 Q HN 0.717 nan 8.270 nan 0.000 0.581 271 A N 0.541 123.328 122.820 -0.054 0.000 2.709 271 A HA 0.112 4.432 4.320 -0.000 0.000 0.212 271 A C 0.033 177.604 177.584 -0.021 0.000 1.280 271 A CA 0.356 52.376 52.037 -0.029 0.000 1.034 271 A CB 0.166 19.152 19.000 -0.024 0.000 1.255 271 A HN 0.430 nan 8.150 nan 0.000 0.547 272 Q N -0.291 119.477 119.800 -0.054 0.000 2.498 272 Q HA -0.165 4.175 4.340 -0.000 0.000 0.270 272 Q C -1.265 174.643 176.000 -0.154 0.000 0.936 272 Q CA 1.199 56.969 55.803 -0.054 0.000 1.078 272 Q CB -2.739 26.033 28.738 0.057 0.000 1.322 272 Q HN 0.439 nan 8.270 nan 0.000 0.582 273 D N -0.258 119.981 120.400 -0.268 0.000 2.451 273 D HA 0.660 5.300 4.640 -0.000 0.000 0.259 273 D C 1.466 177.207 176.300 -0.931 0.000 1.201 273 D CA 0.622 54.365 54.000 -0.428 0.000 1.028 273 D CB 0.580 41.245 40.800 -0.225 0.000 1.095 273 D HN 0.509 nan 8.370 nan 0.000 0.539 274 G N -1.839 106.430 108.800 -0.885 0.000 2.318 274 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.172 274 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.172 274 G C -0.103 174.644 174.900 -0.255 0.000 1.002 274 G CA -0.097 44.792 45.100 -0.351 0.000 0.697 274 G HN 0.422 nan 8.290 nan 0.000 0.483 275 V N 1.902 121.663 119.914 -0.255 0.000 2.686 275 V HA 0.627 4.747 4.120 -0.000 0.000 0.295 275 V C 0.552 176.532 176.094 -0.191 0.000 1.057 275 V CA -0.205 61.969 62.300 -0.210 0.000 1.012 275 V CB 1.684 33.407 31.823 -0.167 0.000 1.006 275 V HN 0.274 nan 8.190 nan 0.000 0.477 276 I N 3.890 124.328 120.570 -0.220 0.000 2.411 276 I HA 0.464 4.634 4.170 -0.000 0.000 0.284 276 I C 0.025 176.082 176.117 -0.100 0.000 1.012 276 I CA -0.552 60.639 61.300 -0.181 0.000 1.119 276 I CB 1.545 39.354 38.000 -0.318 0.000 1.261 276 I HN 0.600 nan 8.210 nan 0.000 0.448 277 R N 5.494 125.979 120.500 -0.025 0.000 2.500 277 R HA 0.507 4.847 4.340 -0.000 0.000 0.275 277 R C -0.941 175.441 176.300 0.138 0.000 1.051 277 R CA -0.449 55.663 56.100 0.019 0.000 1.088 277 R CB 1.112 31.408 30.300 -0.007 0.000 1.063 277 R HN 0.607 nan 8.270 nan 0.000 0.511 278 L N 4.255 125.547 121.223 0.113 0.000 2.278 278 L HA 0.330 4.670 4.340 -0.000 0.000 0.287 278 L C 1.046 177.848 176.870 -0.113 0.000 1.072 278 L CA 0.172 55.023 54.840 0.019 0.000 0.819 278 L CB 0.734 42.781 42.059 -0.020 0.000 1.176 278 L HN 0.809 nan 8.230 nan 0.000 0.435 279 R N 3.480 123.870 120.500 -0.184 0.000 2.104 279 R HA 0.074 4.414 4.340 -0.000 0.000 0.208 279 R C 0.193 176.393 176.300 -0.166 0.000 1.168 279 R CA 0.429 56.446 56.100 -0.139 0.000 0.950 279 R CB 0.051 30.284 30.300 -0.113 0.000 0.778 279 R HN 0.610 nan 8.270 nan 0.000 0.482 280 K N 1.479 121.758 120.400 -0.202 0.000 2.527 280 K HA -0.027 4.293 4.320 -0.000 0.000 0.278 280 K C -1.833 174.646 176.600 -0.202 0.000 0.981 280 K CA -0.685 55.501 56.287 -0.168 0.000 1.009 280 K CB 0.620 33.030 32.500 -0.151 0.000 0.895 280 K HN 0.242 nan 8.250 nan 0.000 0.493 281 P HA -0.065 nan 4.420 nan 0.000 0.210 281 P C -0.335 176.871 177.300 -0.158 0.000 1.141 281 P CA 0.585 63.615 63.100 -0.117 0.000 0.757 281 P CB 0.370 32.032 31.700 -0.063 0.000 0.567 282 L N -2.786 118.371 121.223 -0.111 0.000 3.055 282 L HA 0.189 4.529 4.340 -0.000 0.000 0.260 282 L C -0.632 176.194 176.870 -0.074 0.000 0.986 282 L CA -0.081 54.662 54.840 -0.161 0.000 1.009 282 L CB 1.813 43.752 42.059 -0.200 0.000 1.508 282 L HN 0.284 nan 8.230 nan 0.000 0.407 283 D N -0.379 119.963 120.400 -0.096 0.000 1.903 283 D HA 0.077 4.717 4.640 -0.000 0.000 0.387 283 D C -0.780 175.588 176.300 0.114 0.000 1.124 283 D CA 0.280 54.333 54.000 0.088 0.000 1.078 283 D CB 0.151 41.127 40.800 0.292 0.000 1.882 283 D HN 0.208 nan 8.370 nan 0.000 0.529 284 F N 1.126 121.114 119.950 0.062 0.000 2.458 284 F HA 0.647 5.174 4.527 0.000 0.000 0.336 284 F C 0.986 176.834 175.800 0.079 0.000 1.114 284 F CA -0.893 57.147 58.000 0.066 0.000 0.987 284 F CB 1.602 40.641 39.000 0.065 0.000 1.130 284 F HN -0.216 nan 8.300 nan 0.000 0.458 285 E N 0.753 121.072 120.200 0.198 0.000 2.153 285 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 285 E C 1.649 178.371 176.600 0.202 0.000 0.988 285 E CA 1.735 58.218 56.400 0.139 0.000 0.811 285 E CB -0.491 29.269 29.700 0.100 0.000 0.746 285 E HN 0.862 nan 8.360 nan 0.000 0.466 286 T N 0.896 115.638 114.554 0.312 0.000 2.755 286 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 286 T C 0.748 175.608 174.700 0.266 0.000 1.041 286 T CA 1.429 63.675 62.100 0.243 0.000 1.147 286 T CB -0.125 68.809 68.868 0.111 0.000 0.847 286 T HN 0.080 nan 8.240 nan 0.000 0.478 287 K N 0.134 120.804 120.400 0.450 0.000 2.371 287 K HA 0.430 4.750 4.320 -0.000 0.000 0.251 287 K C 0.677 177.224 176.600 -0.087 0.000 0.934 287 K CA -0.593 55.759 56.287 0.109 0.000 0.798 287 K CB 2.496 35.056 32.500 0.100 0.000 1.204 287 K HN -0.080 nan 8.250 nan 0.000 0.427 288 K N 0.373 120.659 120.400 -0.191 0.000 2.367 288 K HA 0.113 4.433 4.320 -0.000 0.000 0.198 288 K C 0.316 176.746 176.600 -0.283 0.000 1.132 288 K CA 0.299 56.487 56.287 -0.165 0.000 0.941 288 K CB 0.766 33.229 32.500 -0.060 0.000 1.052 288 K HN 0.396 nan 8.250 nan 0.000 0.507 289 S N 0.165 115.660 115.700 -0.342 0.000 2.462 289 S HA 0.460 4.930 4.470 -0.000 0.000 0.294 289 S C -1.486 172.885 174.600 -0.382 0.000 1.144 289 S CA -0.625 57.423 58.200 -0.252 0.000 1.088 289 S CB 0.362 63.503 63.200 -0.098 0.000 1.009 289 S HN 0.193 nan 8.310 nan 0.000 0.484 290 Y N 1.227 121.573 120.300 0.077 0.000 2.545 290 Y HA 0.521 5.071 4.550 -0.000 0.000 0.348 290 Y C 0.187 176.113 175.900 0.044 0.000 1.002 290 Y CA -0.918 57.237 58.100 0.091 0.000 1.039 290 Y CB 2.644 41.186 38.460 0.136 0.000 1.271 290 Y HN 0.478 nan 8.280 nan 0.000 0.467 291 T N 3.640 118.339 114.554 0.243 0.000 2.928 291 T HA 0.671 5.021 4.350 -0.000 0.000 0.296 291 T C -1.131 173.641 174.700 0.120 0.000 1.000 291 T CA -0.762 61.419 62.100 0.134 0.000 0.989 291 T CB 0.877 69.811 68.868 0.110 0.000 1.005 291 T HN 0.392 nan 8.240 nan 0.000 0.442 292 L N 2.113 123.388 121.223 0.088 0.000 2.401 292 L HA 0.656 4.996 4.340 -0.000 0.000 0.266 292 L C -0.349 176.578 176.870 0.096 0.000 0.991 292 L CA -1.218 53.672 54.840 0.084 0.000 0.818 292 L CB 2.037 44.125 42.059 0.048 0.000 1.321 292 L HN 0.266 nan 8.230 nan 0.000 0.413 293 K N 2.584 123.043 120.400 0.098 0.000 2.185 293 K HA 0.615 4.935 4.320 -0.000 0.000 0.269 293 K C -0.914 175.758 176.600 0.119 0.000 0.987 293 K CA -0.571 55.784 56.287 0.113 0.000 0.865 293 K CB 2.730 35.288 32.500 0.096 0.000 1.090 293 K HN 0.493 nan 8.250 nan 0.000 0.450 294 V N 0.042 120.054 119.914 0.163 0.000 2.376 294 V HA 0.337 4.457 4.120 -0.000 0.000 0.287 294 V C -0.094 176.088 176.094 0.147 0.000 1.015 294 V CA -1.111 61.295 62.300 0.177 0.000 0.834 294 V CB 1.150 33.096 31.823 0.205 0.000 1.001 294 V HN 0.772 nan 8.190 nan 0.000 0.428 295 E N 4.288 124.529 120.200 0.069 0.000 2.259 295 E HA 0.739 5.089 4.350 -0.000 0.000 0.281 295 E C -0.286 176.303 176.600 -0.019 0.000 1.027 295 E CA -0.501 55.898 56.400 -0.002 0.000 0.838 295 E CB 1.808 31.521 29.700 0.022 0.000 1.066 295 E HN 1.038 nan 8.360 nan 0.000 0.401 296 A N 2.954 125.704 122.820 -0.117 0.000 2.359 296 A HA 0.754 5.074 4.320 -0.000 0.000 0.303 296 A C -1.033 176.535 177.584 -0.027 0.000 1.066 296 A CA -0.260 51.689 52.037 -0.146 0.000 0.730 296 A CB 1.693 20.413 19.000 -0.466 0.000 1.211 296 A HN 0.852 nan 8.150 nan 0.000 0.439 297 A N 2.799 125.658 122.820 0.065 0.000 2.520 297 A HA 0.676 4.996 4.320 -0.000 0.000 0.298 297 A C -0.184 177.445 177.584 0.074 0.000 1.051 297 A CA -0.820 51.276 52.037 0.098 0.000 0.690 297 A CB 0.685 19.774 19.000 0.149 0.000 1.281 297 A HN 0.942 nan 8.150 nan 0.000 0.402 298 N N -0.087 118.614 118.700 0.001 0.000 2.174 298 N HA 0.365 5.105 4.740 -0.000 0.000 0.215 298 N C -0.048 175.439 175.510 -0.038 0.000 1.322 298 N CA 0.984 53.990 53.050 -0.073 0.000 0.880 298 N CB 0.212 38.538 38.487 -0.269 0.000 1.090 298 N HN 0.665 nan 8.380 nan 0.000 0.436 299 I N -3.811 116.738 120.570 -0.034 0.000 3.181 299 I HA 0.534 4.704 4.170 -0.000 0.000 0.311 299 I C -0.643 175.509 176.117 0.058 0.000 1.287 299 I CA -0.855 60.454 61.300 0.014 0.000 0.958 299 I CB 2.379 40.387 38.000 0.014 0.000 1.294 299 I HN 0.532 nan 8.210 nan 0.000 0.467 300 H N 0.851 119.917 119.070 -0.006 0.000 2.916 300 H HA 0.420 4.976 4.556 -0.000 0.000 0.260 300 H C -0.894 174.440 175.328 0.010 0.000 1.502 300 H CA 0.035 56.083 56.048 -0.000 0.000 1.171 300 H CB 1.995 31.755 29.762 -0.005 0.000 1.885 300 H HN 0.813 nan 8.280 nan 0.000 0.641 301 I N -0.815 119.996 120.570 0.401 0.000 3.968 301 I HA 0.265 4.435 4.170 -0.000 0.000 0.328 301 I C -0.626 175.565 176.117 0.124 0.000 1.290 301 I CA 0.059 61.477 61.300 0.196 0.000 1.163 301 I CB 0.252 38.338 38.000 0.143 0.000 1.024 301 I HN 0.335 nan 8.210 nan 0.000 0.413 302 D N 0.590 121.043 120.400 0.088 0.000 2.533 302 D HA 0.424 5.064 4.640 -0.000 0.000 0.247 302 D C -2.735 173.565 176.300 0.001 0.000 1.056 302 D CA -2.246 51.759 54.000 0.009 0.000 1.054 302 D CB 0.229 41.008 40.800 -0.035 0.000 1.400 302 D HN -0.123 nan 8.370 nan 0.000 0.533 303 P HA 0.002 nan 4.420 nan 0.000 0.250 303 P C -0.281 177.053 177.300 0.057 0.000 1.198 303 P CA -0.209 62.921 63.100 0.050 0.000 1.118 303 P CB 0.120 31.848 31.700 0.047 0.000 1.208 304 R N 3.237 123.783 120.500 0.077 0.000 4.164 304 R HA 0.234 4.574 4.340 -0.000 0.000 0.195 304 R C -0.843 175.459 176.300 0.005 0.000 1.712 304 R CA -0.831 55.295 56.100 0.043 0.000 1.457 304 R CB -1.908 28.440 30.300 0.081 0.000 1.387 304 R HN 0.288 nan 8.270 nan 0.000 0.785 305 F N -1.024 118.942 119.950 0.026 0.000 2.413 305 F HA 0.116 4.643 4.527 -0.000 0.000 0.377 305 F C 0.995 176.800 175.800 0.008 0.000 1.427 305 F CA -0.421 57.592 58.000 0.021 0.000 1.050 305 F CB 0.051 39.062 39.000 0.019 0.000 1.526 305 F HN 0.068 nan 8.300 nan 0.000 0.495 306 S N -0.337 115.451 115.700 0.146 0.000 2.559 306 S HA -0.082 4.388 4.470 -0.000 0.000 0.250 306 S C 1.449 176.097 174.600 0.080 0.000 0.977 306 S CA 1.081 59.331 58.200 0.083 0.000 0.958 306 S CB -0.106 63.114 63.200 0.033 0.000 0.751 306 S HN 0.414 nan 8.310 nan 0.000 0.534 307 S N 0.494 116.268 115.700 0.124 0.000 3.884 307 S HA 0.487 4.957 4.470 -0.000 0.000 0.212 307 S C 0.138 174.778 174.600 0.067 0.000 1.037 307 S CA -0.678 57.578 58.200 0.093 0.000 1.611 307 S CB 0.343 63.611 63.200 0.113 0.000 0.898 307 S HN 0.074 nan 8.310 nan 0.000 0.672 308 R N 1.297 121.820 120.500 0.040 0.000 2.521 308 R HA 0.487 4.827 4.340 -0.000 0.000 0.295 308 R C -0.737 175.482 176.300 -0.135 0.000 1.183 308 R CA -0.200 55.867 56.100 -0.055 0.000 0.957 308 R CB 1.019 31.291 30.300 -0.047 0.000 1.171 308 R HN 0.722 nan 8.270 nan 0.000 0.494 309 G N 3.371 111.920 108.800 -0.418 0.000 2.368 309 G HA2 0.513 4.473 3.960 -0.000 0.000 0.320 309 G HA3 0.513 4.473 3.960 -0.000 0.000 0.320 309 G C -1.643 172.917 174.900 -0.567 0.000 1.158 309 G CA -0.860 43.831 45.100 -0.682 0.000 0.912 309 G HN 0.231 nan 8.290 nan 0.000 0.456 310 P HA 0.203 nan 4.420 nan 0.000 0.207 310 P C 0.451 177.640 177.300 -0.186 0.000 1.208 310 P CA 0.041 63.025 63.100 -0.193 0.000 0.908 310 P CB 0.191 31.838 31.700 -0.088 0.000 0.744 311 F N 1.129 121.001 119.950 -0.128 0.000 2.426 311 F HA 0.189 4.716 4.527 -0.000 0.000 0.309 311 F C 1.631 177.372 175.800 -0.099 0.000 1.246 311 F CA 0.447 58.379 58.000 -0.112 0.000 1.229 311 F CB 0.474 39.417 39.000 -0.094 0.000 1.255 311 F HN 0.012 nan 8.300 nan 0.000 0.558 312 K N 0.396 120.946 120.400 0.251 0.000 2.972 312 K HA 0.138 4.458 4.320 -0.000 0.000 0.187 312 K C -1.083 175.476 176.600 -0.069 0.000 1.122 312 K CA -0.528 55.833 56.287 0.123 0.000 1.080 312 K CB 0.118 32.692 32.500 0.124 0.000 0.720 312 K HN 0.418 nan 8.250 nan 0.000 0.429 313 D N 3.357 123.706 120.400 -0.086 0.000 4.505 313 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 313 D C 0.409 176.319 176.300 -0.650 0.000 0.977 313 D CA 1.576 55.218 54.000 -0.596 0.000 1.132 313 D CB 0.439 40.737 40.800 -0.837 0.000 0.891 313 D HN 0.625 nan 8.370 nan 0.000 0.484 314 T N 0.902 115.343 114.554 -0.188 0.000 3.768 314 T HA 0.751 5.101 4.350 -0.000 0.000 0.372 314 T C 0.506 175.148 174.700 -0.097 0.000 1.243 314 T CA 0.328 62.380 62.100 -0.081 0.000 0.944 314 T CB 0.919 69.888 68.868 0.169 0.000 1.883 314 T HN 1.572 nan 8.240 nan 0.000 0.541 315 A N -0.596 122.303 122.820 0.131 0.000 2.586 315 A HA 0.465 4.785 4.320 -0.000 0.000 0.347 315 A C -0.305 177.432 177.584 0.255 0.000 0.785 315 A CA -0.561 51.622 52.037 0.243 0.000 0.574 315 A CB -0.919 18.384 19.000 0.504 0.000 1.568 315 A HN 1.321 nan 8.150 nan 0.000 0.382 316 T N 0.241 114.925 114.554 0.217 0.000 2.824 316 T HA 0.664 5.014 4.350 -0.000 0.000 0.280 316 T C -0.378 174.430 174.700 0.180 0.000 0.995 316 T CA -0.718 61.477 62.100 0.159 0.000 1.009 316 T CB 1.721 70.643 68.868 0.091 0.000 0.955 316 T HN 1.395 nan 8.240 nan 0.000 0.452 317 V N 2.911 122.912 119.914 0.145 0.000 2.417 317 V HA 0.469 4.589 4.120 -0.000 0.000 0.291 317 V C -0.034 176.094 176.094 0.057 0.000 1.024 317 V CA -0.812 61.582 62.300 0.156 0.000 0.861 317 V CB 1.711 33.653 31.823 0.199 0.000 0.985 317 V HN 0.831 nan 8.190 nan 0.000 0.436 318 K N 5.610 125.976 120.400 -0.055 0.000 2.316 318 K HA 0.618 4.938 4.320 -0.000 0.000 0.267 318 K C -0.995 175.617 176.600 0.020 0.000 1.025 318 K CA -0.403 55.827 56.287 -0.095 0.000 0.896 318 K CB 0.803 33.089 32.500 -0.358 0.000 1.124 318 K HN 0.608 nan 8.250 nan 0.000 0.451 319 I N 4.011 124.650 120.570 0.115 0.000 2.336 319 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 319 I C -0.152 176.076 176.117 0.186 0.000 0.991 319 I CA -1.100 60.302 61.300 0.170 0.000 1.227 319 I CB 1.619 39.671 38.000 0.086 0.000 1.366 319 I HN 0.228 nan 8.210 nan 0.000 0.466 320 V N 7.489 127.498 119.914 0.158 0.000 2.713 320 V HA 0.519 4.639 4.120 -0.000 0.000 0.307 320 V C -0.153 176.017 176.094 0.126 0.000 1.052 320 V CA -0.411 61.955 62.300 0.111 0.000 0.967 320 V CB 2.307 34.185 31.823 0.092 0.000 1.019 320 V HN 0.492 nan 8.190 nan 0.000 0.459 321 V N 5.052 125.017 119.914 0.083 0.000 2.837 321 V HA 0.532 4.652 4.120 -0.000 0.000 0.310 321 V C 0.114 176.242 176.094 0.057 0.000 1.059 321 V CA -0.362 61.990 62.300 0.087 0.000 1.004 321 V CB 1.863 33.730 31.823 0.072 0.000 1.045 321 V HN 1.072 nan 8.190 nan 0.000 0.465 322 E N 0.000 120.231 120.200 0.052 0.000 2.725 322 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 322 E CA 0.000 56.423 56.400 0.039 0.000 0.976 322 E CB 0.000 29.724 29.700 0.039 0.000 0.812 322 E HN 0.000 nan 8.360 nan 0.000 0.440