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 3bh8_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRW 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 1 G C 0.000 174.806 174.900 -0.157 0.000 0.946 1 G CA 0.000 45.066 45.100 -0.056 0.000 0.502 2 S N 0.128 115.683 115.700 -0.241 0.000 2.617 2 S HA 0.704 5.170 4.470 -0.006 0.000 0.269 2 S C -0.607 173.667 174.600 -0.544 0.000 1.292 2 S CA -0.381 57.678 58.200 -0.234 0.000 1.010 2 S CB 0.586 63.716 63.200 -0.116 0.000 0.944 2 S HN 0.524 nan 8.310 nan 0.000 0.536 3 H N -0.013 119.046 119.070 -0.018 0.000 2.985 3 H HA 0.629 5.181 4.556 -0.006 0.000 0.360 3 H C -0.746 174.565 175.328 -0.029 0.000 1.221 3 H CA -0.696 55.320 56.048 -0.053 0.000 1.121 3 H CB 1.924 31.584 29.762 -0.169 0.000 1.854 3 H HN 0.702 nan 8.280 nan 0.000 0.551 4 S N 0.861 116.641 115.700 0.133 0.000 2.556 4 S HA 0.587 5.053 4.470 -0.006 0.000 0.271 4 S C -0.750 173.942 174.600 0.154 0.000 1.135 4 S CA -0.961 57.313 58.200 0.123 0.000 0.858 4 S CB 2.717 65.981 63.200 0.107 0.000 1.114 4 S HN 0.598 nan 8.310 nan 0.000 0.468 5 M N 2.403 122.110 119.600 0.179 0.000 2.321 5 M HA 0.647 5.124 4.480 -0.006 0.000 0.315 5 M C -1.399 175.017 176.300 0.193 0.000 1.052 5 M CA -0.356 55.083 55.300 0.232 0.000 0.936 5 M CB 1.384 34.158 32.600 0.291 0.000 1.639 5 M HN 0.773 nan 8.290 nan 0.000 0.433 6 R N 3.538 124.089 120.500 0.084 0.000 2.651 6 R HA 0.446 4.783 4.340 -0.006 0.000 0.278 6 R C -2.112 173.872 176.300 -0.526 0.000 1.010 6 R CA -0.609 55.366 56.100 -0.208 0.000 0.896 6 R CB 2.008 32.087 30.300 -0.368 0.000 1.211 6 R HN 0.726 nan 8.270 nan 0.000 0.456 7 Y N 1.248 121.142 120.300 -0.676 0.000 2.393 7 Y HA 0.510 5.056 4.550 -0.006 0.000 0.341 7 Y C -0.357 174.851 175.900 -1.153 0.000 0.988 7 Y CA -0.567 57.027 58.100 -0.843 0.000 1.078 7 Y CB 1.681 39.591 38.460 -0.916 0.000 1.203 7 Y HN 0.373 nan 8.280 nan 0.000 0.453 8 F N 3.562 123.202 119.950 -0.517 0.000 2.493 8 F HA 0.590 5.114 4.527 -0.005 0.000 0.329 8 F C -1.173 174.302 175.800 -0.542 0.000 1.126 8 F CA -1.027 56.764 58.000 -0.348 0.000 0.937 8 F CB 1.115 40.019 39.000 -0.160 0.000 1.146 8 F HN 0.205 nan 8.300 nan 0.000 0.442 9 F N 0.735 120.799 119.950 0.190 0.000 2.529 9 F HA 0.645 5.169 4.527 -0.005 0.000 0.320 9 F C -0.168 175.751 175.800 0.199 0.000 1.118 9 F CA -0.852 57.230 58.000 0.137 0.000 0.915 9 F CB 2.442 41.654 39.000 0.353 0.000 1.161 9 F HN 0.229 nan 8.300 nan 0.000 0.445 10 T N 1.608 116.287 114.554 0.208 0.000 2.841 10 T HA 0.566 4.913 4.350 -0.006 0.000 0.285 10 T C -0.798 174.059 174.700 0.262 0.000 0.991 10 T CA -0.823 61.406 62.100 0.215 0.000 0.966 10 T CB 1.614 70.540 68.868 0.096 0.000 0.962 10 T HN 0.459 nan 8.240 nan 0.000 0.438 11 S N 1.905 117.817 115.700 0.353 0.000 2.521 11 S HA 0.735 5.202 4.470 -0.006 0.000 0.295 11 S C -0.688 174.035 174.600 0.205 0.000 1.098 11 S CA -0.708 57.716 58.200 0.373 0.000 0.999 11 S CB 1.512 65.027 63.200 0.524 0.000 1.034 11 S HN 0.526 nan 8.310 nan 0.000 0.483 12 V N 2.953 122.969 119.914 0.169 0.000 2.525 12 V HA 0.497 4.613 4.120 -0.006 0.000 0.299 12 V C 0.179 176.336 176.094 0.105 0.000 1.034 12 V CA -0.933 61.433 62.300 0.111 0.000 0.863 12 V CB 1.759 33.622 31.823 0.068 0.000 0.999 12 V HN 0.971 nan 8.190 nan 0.000 0.423 13 S N 4.617 120.380 115.700 0.105 0.000 2.592 13 S HA 0.625 5.092 4.470 -0.006 0.000 0.271 13 S C 0.119 174.751 174.600 0.054 0.000 1.326 13 S CA -0.715 57.540 58.200 0.092 0.000 1.024 13 S CB 0.710 63.984 63.200 0.123 0.000 0.921 13 S HN 0.925 nan 8.310 nan 0.000 0.527 14 R N -0.413 120.114 120.500 0.045 0.000 2.684 14 R HA 0.358 4.695 4.340 -0.006 0.000 0.252 14 R C -3.401 172.914 176.300 0.025 0.000 1.628 14 R CA -1.566 54.547 56.100 0.023 0.000 1.622 14 R CB -0.192 30.121 30.300 0.021 0.000 1.418 14 R HN 0.345 nan 8.270 nan 0.000 0.697 15 P HA 0.026 nan 4.420 nan 0.000 0.262 15 P C 0.936 178.248 177.300 0.020 0.000 1.182 15 P CA 1.564 64.683 63.100 0.031 0.000 0.761 15 P CB 0.883 32.608 31.700 0.041 0.000 0.795 16 G N 3.074 111.886 108.800 0.019 0.000 2.184 16 G HA2 -0.314 3.642 3.960 -0.006 0.000 0.264 16 G HA3 -0.314 3.642 3.960 -0.006 0.000 0.264 16 G C 0.552 175.459 174.900 0.012 0.000 0.975 16 G CA -0.169 44.939 45.100 0.014 0.000 0.642 16 G HN 0.589 nan 8.290 nan 0.000 0.536 17 R N -0.046 120.463 120.500 0.014 0.000 2.727 17 R HA 0.504 4.841 4.340 -0.006 0.000 0.410 17 R C 1.014 177.325 176.300 0.017 0.000 1.101 17 R CA 0.322 56.429 56.100 0.012 0.000 1.045 17 R CB 0.555 30.861 30.300 0.009 0.000 1.380 17 R HN 1.459 nan 8.270 nan 0.000 0.587 18 G N 0.929 109.741 108.800 0.019 0.000 2.685 18 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.387 18 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.387 18 G C -0.730 174.188 174.900 0.030 0.000 1.324 18 G CA -0.918 44.196 45.100 0.023 0.000 0.878 18 G HN 0.130 nan 8.290 nan 0.000 0.527 19 E N 0.649 120.870 120.200 0.034 0.000 2.345 19 E HA 0.478 4.825 4.350 -0.006 0.000 0.259 19 E C -1.968 174.668 176.600 0.061 0.000 1.117 19 E CA -1.361 55.065 56.400 0.043 0.000 0.913 19 E CB 0.179 29.902 29.700 0.039 0.000 1.057 19 E HN 0.305 nan 8.360 nan 0.000 0.432 20 P HA 0.058 nan 4.420 nan 0.000 0.267 20 P C -0.268 177.114 177.300 0.137 0.000 1.200 20 P CA 0.202 63.367 63.100 0.108 0.000 0.772 20 P CB 0.476 32.253 31.700 0.129 0.000 0.855 21 R N 2.419 123.005 120.500 0.143 0.000 2.357 21 R HA 0.511 4.848 4.340 -0.006 0.000 0.296 21 R C -1.243 175.221 176.300 0.272 0.000 1.052 21 R CA -0.439 55.760 56.100 0.164 0.000 0.988 21 R CB 0.158 30.515 30.300 0.096 0.000 1.025 21 R HN 0.397 nan 8.270 nan 0.000 0.469 22 F N 5.769 125.796 119.950 0.129 0.000 2.518 22 F HA 0.539 5.062 4.527 -0.006 0.000 0.323 22 F C -1.439 174.483 175.800 0.204 0.000 1.129 22 F CA -0.797 57.327 58.000 0.207 0.000 0.920 22 F CB 1.088 40.238 39.000 0.249 0.000 1.160 22 F HN 0.353 nan 8.300 nan 0.000 0.440 23 I N 5.440 125.766 120.570 -0.406 0.000 2.498 23 I HA 0.721 4.888 4.170 -0.006 0.000 0.290 23 I C -0.801 175.017 176.117 -0.499 0.000 1.032 23 I CA -0.889 60.213 61.300 -0.329 0.000 1.073 23 I CB 2.012 39.929 38.000 -0.138 0.000 1.251 23 I HN 0.774 nan 8.210 nan 0.000 0.426 24 A N 5.968 128.622 122.820 -0.277 0.000 2.355 24 A HA 0.904 5.221 4.320 -0.006 0.000 0.317 24 A C -0.821 176.685 177.584 -0.130 0.000 1.094 24 A CA -0.590 51.309 52.037 -0.230 0.000 0.764 24 A CB 1.677 20.699 19.000 0.037 0.000 1.230 24 A HN 0.623 nan 8.150 nan 0.000 0.448 25 V N -0.516 119.293 119.914 -0.174 0.000 2.876 25 V HA 0.990 5.107 4.120 -0.006 0.000 0.312 25 V C 0.041 176.019 176.094 -0.194 0.000 1.085 25 V CA -0.153 62.071 62.300 -0.128 0.000 0.945 25 V CB 1.566 33.372 31.823 -0.029 0.000 1.017 25 V HN 1.495 nan 8.190 nan 0.000 0.428 26 G N 1.767 110.275 108.800 -0.487 0.000 2.461 26 G HA2 0.705 4.661 3.960 -0.006 0.000 0.323 26 G HA3 0.705 4.661 3.960 -0.006 0.000 0.323 26 G C -1.860 172.692 174.900 -0.581 0.000 1.229 26 G CA -0.647 43.920 45.100 -0.889 0.000 0.941 26 G HN 0.713 nan 8.290 nan 0.000 0.477 27 Y N 0.509 120.809 120.300 -0.000 0.000 2.499 27 Y HA 0.535 5.081 4.550 -0.006 0.000 0.347 27 Y C -0.076 176.112 175.900 0.480 0.000 0.987 27 Y CA -0.876 57.441 58.100 0.360 0.000 1.044 27 Y CB 2.989 41.633 38.460 0.308 0.000 1.245 27 Y HN 0.352 nan 8.280 nan 0.000 0.461 28 V N 4.067 124.338 119.914 0.596 0.000 2.384 28 V HA 0.263 4.379 4.120 -0.006 0.000 0.287 28 V C -0.273 176.042 176.094 0.368 0.000 1.020 28 V CA -0.716 61.788 62.300 0.341 0.000 0.850 28 V CB 0.903 32.798 31.823 0.120 0.000 0.987 28 V HN 0.984 nan 8.190 nan 0.000 0.436 29 D N 3.264 123.838 120.400 0.290 0.000 3.608 29 D HA -0.242 4.395 4.640 -0.006 0.000 0.152 29 D C 0.572 177.053 176.300 0.301 0.000 0.971 29 D CA 1.815 55.961 54.000 0.244 0.000 1.072 29 D CB -0.306 40.651 40.800 0.261 0.000 0.507 29 D HN 0.717 nan 8.370 nan 0.000 0.520 30 D N 0.697 121.297 120.400 0.333 0.000 2.358 30 D HA 0.123 4.759 4.640 -0.006 0.000 0.224 30 D C -0.204 176.508 176.300 0.687 0.000 1.123 30 D CA 0.445 54.690 54.000 0.408 0.000 0.833 30 D CB 0.195 41.120 40.800 0.208 0.000 0.946 30 D HN 0.055 nan 8.370 nan 0.000 0.505 31 T N 0.985 115.938 114.554 0.664 0.000 2.791 31 T HA 0.158 4.504 4.350 -0.006 0.000 0.288 31 T C -0.029 174.853 174.700 0.304 0.000 0.999 31 T CA -0.543 61.859 62.100 0.503 0.000 0.952 31 T CB 2.503 71.656 68.868 0.475 0.000 0.938 31 T HN -0.048 nan 8.240 nan 0.000 0.444 32 Q N 2.521 122.259 119.800 -0.103 0.000 2.314 32 Q HA 0.302 4.639 4.340 -0.006 0.000 0.258 32 Q C -0.138 175.744 176.000 -0.196 0.000 0.954 32 Q CA -0.140 55.293 55.803 -0.617 0.000 0.890 32 Q CB 0.364 28.633 28.738 -0.782 0.000 1.210 32 Q HN 0.829 nan 8.270 nan 0.000 0.410 33 F N 2.332 122.073 119.950 -0.348 0.000 2.819 33 F HA 0.302 4.825 4.527 -0.006 0.000 0.325 33 F C -0.457 175.199 175.800 -0.240 0.000 1.041 33 F CA -0.392 57.377 58.000 -0.385 0.000 1.184 33 F CB 0.322 38.982 39.000 -0.566 0.000 1.019 33 F HN 0.183 nan 8.300 nan 0.000 0.590 34 V N 0.575 120.030 119.914 -0.765 0.000 3.078 34 V HA 0.852 4.968 4.120 -0.006 0.000 0.311 34 V C -0.878 175.063 176.094 -0.256 0.000 1.138 34 V CA -1.218 60.869 62.300 -0.355 0.000 1.007 34 V CB 1.955 33.627 31.823 -0.252 0.000 1.045 34 V HN 0.563 nan 8.190 nan 0.000 0.432 35 R N 1.883 122.346 120.500 -0.062 0.000 2.774 35 R HA 0.850 5.186 4.340 -0.006 0.000 0.272 35 R C -2.085 174.311 176.300 0.160 0.000 1.000 35 R CA -0.685 55.409 56.100 -0.011 0.000 0.906 35 R CB 2.233 32.494 30.300 -0.064 0.000 1.227 35 R HN 0.854 nan 8.270 nan 0.000 0.468 36 F N 1.404 121.355 119.950 0.000 0.000 2.581 36 F HA 0.432 4.957 4.527 -0.005 0.000 0.311 36 F C -1.704 174.122 175.800 0.044 0.000 1.113 36 F CA -0.585 57.456 58.000 0.068 0.000 0.935 36 F CB 2.406 41.510 39.000 0.173 0.000 1.232 36 F HN 0.726 nan 8.300 nan 0.000 0.445 37 D N 2.760 122.736 120.400 -0.707 0.000 2.620 37 D HA 0.183 4.819 4.640 -0.006 0.000 0.252 37 D C 0.435 176.314 176.300 -0.700 0.000 1.207 37 D CA -0.131 53.587 54.000 -0.471 0.000 0.884 37 D CB 2.146 42.795 40.800 -0.251 0.000 1.262 37 D HN 0.533 nan 8.370 nan 0.000 0.552 38 S N 2.435 117.937 115.700 -0.330 0.000 2.469 38 S HA -0.123 4.343 4.470 -0.006 0.000 0.238 38 S C 0.777 175.318 174.600 -0.099 0.000 0.998 38 S CA 0.742 58.861 58.200 -0.135 0.000 0.957 38 S CB 0.121 63.485 63.200 0.274 0.000 0.764 38 S HN 0.425 nan 8.310 nan 0.000 0.514 39 D N 1.577 121.917 120.400 -0.100 0.000 2.349 39 D HA 0.468 5.105 4.640 -0.006 0.000 0.214 39 D C 0.759 177.007 176.300 -0.087 0.000 1.063 39 D CA 0.311 54.275 54.000 -0.059 0.000 0.847 39 D CB 0.499 41.284 40.800 -0.025 0.000 0.933 39 D HN 0.559 nan 8.370 nan 0.000 0.513 40 A N 0.379 123.108 122.820 -0.151 0.000 2.246 40 A HA 0.609 4.926 4.320 -0.006 0.000 0.291 40 A C 1.565 179.091 177.584 -0.096 0.000 1.103 40 A CA 0.229 52.188 52.037 -0.129 0.000 0.844 40 A CB 0.659 19.557 19.000 -0.170 0.000 1.136 40 A HN 0.077 nan 8.150 nan 0.000 0.500 41 A N 0.123 122.900 122.820 -0.072 0.000 1.902 41 A HA -0.077 4.240 4.320 -0.006 0.000 0.217 41 A C 2.391 179.954 177.584 -0.035 0.000 1.181 41 A CA 2.571 54.580 52.037 -0.047 0.000 0.623 41 A CB -1.184 17.791 19.000 -0.041 0.000 0.818 41 A HN 1.639 nan 8.150 nan 0.000 0.443 42 S N -2.242 113.434 115.700 -0.040 0.000 2.428 42 S HA -0.115 4.351 4.470 -0.006 0.000 0.230 42 S C 0.935 175.557 174.600 0.037 0.000 1.014 42 S CA 1.109 59.304 58.200 -0.008 0.000 0.957 42 S CB -0.211 62.981 63.200 -0.013 0.000 0.784 42 S HN 0.525 nan 8.310 nan 0.000 0.499 43 Q N -0.057 119.763 119.800 0.033 0.000 2.468 43 Q HA -0.162 4.174 4.340 -0.006 0.000 0.256 43 Q C -0.370 175.834 176.000 0.339 0.000 0.984 43 Q CA 1.150 57.045 55.803 0.154 0.000 1.110 43 Q CB -1.634 27.183 28.738 0.131 0.000 1.527 43 Q HN 0.749 nan 8.270 nan 0.000 0.535 44 R N -0.661 120.018 120.500 0.298 0.000 2.854 44 R HA 0.592 4.929 4.340 -0.006 0.000 0.271 44 R C 0.060 176.642 176.300 0.470 0.000 0.994 44 R CA -1.251 55.055 56.100 0.344 0.000 0.945 44 R CB 0.902 31.312 30.300 0.184 0.000 1.194 44 R HN 0.058 nan 8.270 nan 0.000 0.476 45 M N 1.843 121.705 119.600 0.436 0.000 2.252 45 M HA 0.049 4.526 4.480 -0.006 0.000 0.348 45 M C -0.751 175.771 176.300 0.370 0.000 1.334 45 M CA 1.173 56.742 55.300 0.448 0.000 1.071 45 M CB 0.338 33.168 32.600 0.383 0.000 1.763 45 M HN 0.380 nan 8.290 nan 0.000 0.452 46 E N 6.544 126.888 120.200 0.240 0.000 2.227 46 E HA 0.525 4.871 4.350 -0.006 0.000 0.268 46 E C -2.509 174.105 176.600 0.024 0.000 0.907 46 E CA -2.115 54.287 56.400 0.002 0.000 0.786 46 E CB 1.236 30.910 29.700 -0.043 0.000 1.191 46 E HN 0.478 nan 8.360 nan 0.000 0.411 47 P HA 0.164 nan 4.420 nan 0.000 0.275 47 P C -0.260 176.978 177.300 -0.104 0.000 1.228 47 P CA -0.336 62.746 63.100 -0.030 0.000 0.786 47 P CB 1.058 32.665 31.700 -0.156 0.000 0.927 48 R N 0.480 120.899 120.500 -0.134 0.000 2.549 48 R HA 0.494 4.830 4.340 -0.006 0.000 0.361 48 R C -0.038 176.136 176.300 -0.210 0.000 0.969 48 R CA -0.222 55.777 56.100 -0.168 0.000 1.158 48 R CB 0.806 30.997 30.300 -0.181 0.000 1.456 48 R HN 0.572 nan 8.270 nan 0.000 0.540 49 A N 0.831 123.457 122.820 -0.323 0.000 2.486 49 A HA 0.623 4.940 4.320 -0.006 0.000 0.300 49 A C -2.269 174.996 177.584 -0.531 0.000 1.048 49 A CA -1.229 50.517 52.037 -0.486 0.000 0.696 49 A CB 1.937 20.449 19.000 -0.813 0.000 1.278 49 A HN -0.195 nan 8.150 nan 0.000 0.405 50 P HA -0.144 nan 4.420 nan 0.000 0.215 50 P C 1.438 178.675 177.300 -0.105 0.000 1.153 50 P CA 1.709 64.719 63.100 -0.150 0.000 0.853 50 P CB -0.096 31.595 31.700 -0.015 0.000 0.788 51 W N -0.963 120.348 121.300 0.018 0.000 2.465 51 W HA -0.012 4.645 4.660 -0.005 0.000 0.268 51 W C 1.399 177.932 176.519 0.022 0.000 1.242 51 W CA 0.045 57.395 57.345 0.008 0.000 1.248 51 W CB -1.607 27.839 29.460 -0.022 0.000 1.118 51 W HN -0.089 nan 8.180 nan 0.000 0.587 52 I N 2.029 122.443 120.570 -0.261 0.000 2.830 52 I HA -0.160 4.006 4.170 -0.006 0.000 0.263 52 I C 2.144 178.397 176.117 0.227 0.000 1.230 52 I CA 1.228 62.494 61.300 -0.056 0.000 1.480 52 I CB -0.418 37.478 38.000 -0.173 0.000 1.095 52 I HN -0.061 nan 8.210 nan 0.000 0.455 53 E N -0.274 120.018 120.200 0.153 0.000 2.409 53 E HA -0.238 4.109 4.350 -0.006 0.000 0.198 53 E C 1.803 178.532 176.600 0.216 0.000 1.024 53 E CA 0.543 57.062 56.400 0.198 0.000 0.861 53 E CB -0.121 29.613 29.700 0.057 0.000 0.788 53 E HN 0.650 nan 8.360 nan 0.000 0.521 54 Q N 0.677 120.586 119.800 0.181 0.000 2.291 54 Q HA -0.065 4.271 4.340 -0.006 0.000 0.205 54 Q C 0.232 176.322 176.000 0.151 0.000 0.970 54 Q CA 0.539 56.433 55.803 0.152 0.000 0.876 54 Q CB 0.191 29.011 28.738 0.136 0.000 0.935 54 Q HN 0.191 nan 8.270 nan 0.000 0.455 55 E N 0.750 121.039 120.200 0.149 0.000 2.373 55 E HA 0.169 4.515 4.350 -0.006 0.000 0.267 55 E C 0.200 176.961 176.600 0.268 0.000 1.032 55 E CA 0.092 56.509 56.400 0.028 0.000 0.889 55 E CB 0.820 30.152 29.700 -0.613 0.000 0.984 55 E HN 0.196 nan 8.360 nan 0.000 0.425 56 G N 2.322 111.259 108.800 0.229 0.000 2.563 56 G HA2 0.216 4.173 3.960 -0.006 0.000 0.283 56 G HA3 0.216 4.173 3.960 -0.006 0.000 0.283 56 G C -1.639 173.510 174.900 0.414 0.000 1.309 56 G CA -1.001 44.279 45.100 0.300 0.000 1.022 56 G HN 0.270 nan 8.290 nan 0.000 0.501 57 P HA -0.064 nan 4.420 nan 0.000 0.216 57 P C 1.331 178.797 177.300 0.277 0.000 1.150 57 P CA 1.173 64.477 63.100 0.339 0.000 0.837 57 P CB 0.227 32.053 31.700 0.210 0.000 0.786 58 E N -1.783 118.541 120.200 0.208 0.000 2.153 58 E HA -0.208 4.139 4.350 -0.006 0.000 0.194 58 E C 1.930 178.603 176.600 0.122 0.000 0.988 58 E CA 0.962 57.449 56.400 0.146 0.000 0.811 58 E CB -1.015 28.759 29.700 0.124 0.000 0.746 58 E HN 0.381 nan 8.360 nan 0.000 0.466 59 Y N -0.756 119.542 120.300 -0.002 0.000 2.133 59 Y HA -0.206 4.340 4.550 -0.006 0.000 0.287 59 Y C 1.577 177.341 175.900 -0.227 0.000 1.134 59 Y CA 1.542 59.540 58.100 -0.170 0.000 1.133 59 Y CB -0.348 37.948 38.460 -0.274 0.000 0.987 59 Y HN 0.044 nan 8.280 nan 0.000 0.502 60 W N 1.004 122.466 121.300 0.270 0.000 2.363 60 W HA -0.174 4.483 4.660 -0.005 0.000 0.296 60 W C 2.105 178.636 176.519 0.020 0.000 1.212 60 W CA 1.160 58.591 57.345 0.143 0.000 1.260 60 W CB -0.414 29.160 29.460 0.190 0.000 1.131 60 W HN 0.088 nan 8.180 nan 0.000 0.530 61 D N -0.553 119.968 120.400 0.202 0.000 2.097 61 D HA -0.127 4.510 4.640 -0.006 0.000 0.195 61 D C 2.404 178.698 176.300 -0.009 0.000 0.989 61 D CA 1.873 55.931 54.000 0.097 0.000 0.827 61 D CB -1.103 39.748 40.800 0.084 0.000 0.966 61 D HN 0.213 nan 8.370 nan 0.000 0.456 62 G N 0.810 109.559 108.800 -0.085 0.000 2.402 62 G HA2 -0.205 3.751 3.960 -0.006 0.000 0.216 62 G HA3 -0.205 3.751 3.960 -0.006 0.000 0.216 62 G C 1.518 176.278 174.900 -0.233 0.000 1.162 62 G CA 0.376 45.379 45.100 -0.160 0.000 0.777 62 G HN 0.123 nan 8.290 nan 0.000 0.539 63 E N 0.624 120.618 120.200 -0.344 0.000 2.110 63 E HA -0.081 4.266 4.350 -0.006 0.000 0.193 63 E C 2.730 179.227 176.600 -0.172 0.000 0.988 63 E CA 1.236 57.433 56.400 -0.339 0.000 0.804 63 E CB -0.779 28.611 29.700 -0.516 0.000 0.745 63 E HN 0.317 nan 8.360 nan 0.000 0.458 64 T N 1.210 115.718 114.554 -0.077 0.000 2.708 64 T HA -0.155 4.191 4.350 -0.006 0.000 0.266 64 T C 1.945 176.558 174.700 -0.146 0.000 1.037 64 T CA 1.467 63.529 62.100 -0.063 0.000 1.146 64 T CB -0.104 68.802 68.868 0.064 0.000 0.865 64 T HN 0.175 nan 8.240 nan 0.000 0.435 65 R N 1.221 121.654 120.500 -0.112 0.000 2.083 65 R HA -0.120 4.217 4.340 -0.006 0.000 0.237 65 R C 2.256 178.459 176.300 -0.162 0.000 1.137 65 R CA 1.647 57.676 56.100 -0.118 0.000 0.951 65 R CB -0.097 30.148 30.300 -0.093 0.000 0.851 65 R HN 0.313 nan 8.270 nan 0.000 0.434 66 K N -0.207 120.085 120.400 -0.181 0.000 2.057 66 K HA -0.087 4.229 4.320 -0.006 0.000 0.206 66 K C 2.040 178.522 176.600 -0.196 0.000 1.050 66 K CA 1.306 57.477 56.287 -0.193 0.000 0.935 66 K CB -0.190 32.178 32.500 -0.219 0.000 0.715 66 K HN 0.076 nan 8.250 nan 0.000 0.439 67 V N 1.798 121.579 119.914 -0.222 0.000 2.453 67 V HA -0.215 3.901 4.120 -0.006 0.000 0.247 67 V C 1.779 177.633 176.094 -0.401 0.000 1.048 67 V CA 1.694 63.869 62.300 -0.208 0.000 1.049 67 V CB -0.149 31.541 31.823 -0.222 0.000 0.672 67 V HN 0.246 nan 8.190 nan 0.000 0.457 68 K N 0.042 120.158 120.400 -0.474 0.000 2.097 68 K HA -0.075 4.242 4.320 -0.006 0.000 0.205 68 K C 2.248 178.674 176.600 -0.289 0.000 1.050 68 K CA 1.377 57.438 56.287 -0.376 0.000 0.938 68 K CB -0.400 31.967 32.500 -0.222 0.000 0.718 68 K HN 0.541 nan 8.250 nan 0.000 0.442 69 A N 1.098 123.782 122.820 -0.227 0.000 1.902 69 A HA -0.226 4.091 4.320 -0.006 0.000 0.217 69 A C 2.007 179.464 177.584 -0.212 0.000 1.181 69 A CA 1.453 53.381 52.037 -0.182 0.000 0.623 69 A CB -0.829 18.085 19.000 -0.143 0.000 0.818 69 A HN 0.390 nan 8.150 nan 0.000 0.443 70 H N 0.411 119.255 119.070 -0.376 0.000 2.387 70 H HA -0.130 4.422 4.556 -0.006 0.000 0.299 70 H C 2.501 177.402 175.328 -0.711 0.000 1.090 70 H CA 1.785 57.551 56.048 -0.469 0.000 1.332 70 H CB 0.154 29.630 29.762 -0.478 0.000 1.386 70 H HN 0.646 nan 8.280 nan 0.000 0.516 71 S N 0.164 115.230 115.700 -1.056 0.000 2.382 71 S HA -0.159 4.308 4.470 -0.006 0.000 0.228 71 S C 1.959 176.232 174.600 -0.544 0.000 1.027 71 S CA 0.968 58.360 58.200 -1.346 0.000 0.991 71 S CB -0.099 62.375 63.200 -1.211 0.000 0.823 71 S HN 0.398 nan 8.310 nan 0.000 0.469 72 Q N 1.063 120.647 119.800 -0.360 0.000 2.123 72 Q HA -0.003 4.333 4.340 -0.006 0.000 0.199 72 Q C 2.427 178.338 176.000 -0.147 0.000 0.966 72 Q CA 1.801 57.492 55.803 -0.188 0.000 0.845 72 Q CB -1.400 27.256 28.738 -0.138 0.000 0.907 72 Q HN 0.673 nan 8.270 nan 0.000 0.439 73 T N 0.417 114.859 114.554 -0.186 0.000 2.684 73 T HA -0.158 4.188 4.350 -0.006 0.000 0.267 73 T C 1.644 176.338 174.700 -0.010 0.000 1.036 73 T CA 1.376 63.417 62.100 -0.098 0.000 1.148 73 T CB -0.346 68.474 68.868 -0.080 0.000 0.863 73 T HN 0.485 nan 8.240 nan 0.000 0.436 74 H N 0.431 119.364 119.070 -0.229 0.000 2.421 74 H HA 0.035 4.587 4.556 -0.006 0.000 0.298 74 H C 2.746 178.041 175.328 -0.056 0.000 1.087 74 H CA 0.725 56.708 56.048 -0.108 0.000 1.330 74 H CB 0.142 29.874 29.762 -0.050 0.000 1.388 74 H HN 0.221 nan 8.280 nan 0.000 0.526 75 R N 0.201 120.727 120.500 0.045 0.000 2.073 75 R HA -0.117 4.220 4.340 -0.006 0.000 0.234 75 R C 2.436 178.728 176.300 -0.013 0.000 1.134 75 R CA 1.308 57.419 56.100 0.018 0.000 0.952 75 R CB -0.266 30.032 30.300 -0.005 0.000 0.850 75 R HN 0.117 nan 8.270 nan 0.000 0.433 76 V N 1.627 121.522 119.914 -0.031 0.000 2.295 76 V HA -0.250 3.866 4.120 -0.006 0.000 0.246 76 V C 1.622 177.659 176.094 -0.095 0.000 1.049 76 V CA 1.978 64.245 62.300 -0.055 0.000 1.024 76 V CB -0.503 31.292 31.823 -0.048 0.000 0.648 76 V HN 0.264 nan 8.190 nan 0.000 0.447 77 D N 0.204 120.553 120.400 -0.086 0.000 2.133 77 D HA -0.178 4.459 4.640 -0.006 0.000 0.195 77 D C 2.123 178.281 176.300 -0.236 0.000 0.997 77 D CA 1.312 55.210 54.000 -0.170 0.000 0.840 77 D CB -0.371 40.355 40.800 -0.124 0.000 0.947 77 D HN 0.345 nan 8.370 nan 0.000 0.452 78 L N 0.437 121.581 121.223 -0.131 0.000 2.042 78 L HA -0.117 4.219 4.340 -0.006 0.000 0.210 78 L C 2.587 179.379 176.870 -0.131 0.000 1.076 78 L CA 1.591 56.379 54.840 -0.087 0.000 0.749 78 L CB -0.661 41.412 42.059 0.024 0.000 0.893 78 L HN 0.108 nan 8.230 nan 0.000 0.432 79 G N -1.394 107.333 108.800 -0.121 0.000 2.408 79 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.217 79 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.217 79 G C 1.578 176.349 174.900 -0.215 0.000 1.150 79 G CA 1.178 46.205 45.100 -0.123 0.000 0.776 79 G HN 0.282 nan 8.290 nan 0.000 0.542 80 T N 1.347 115.712 114.554 -0.315 0.000 2.737 80 T HA -0.017 4.330 4.350 -0.006 0.000 0.265 80 T C 2.440 176.681 174.700 -0.765 0.000 1.038 80 T CA 0.835 62.616 62.100 -0.532 0.000 1.144 80 T CB -0.211 68.314 68.868 -0.572 0.000 0.866 80 T HN 0.134 nan 8.240 nan 0.000 0.434 81 L N 0.616 121.429 121.223 -0.683 0.000 2.083 81 L HA -0.077 4.260 4.340 -0.006 0.000 0.209 81 L C 2.862 179.552 176.870 -0.299 0.000 1.083 81 L CA 1.252 55.689 54.840 -0.671 0.000 0.752 81 L CB -0.483 40.902 42.059 -1.123 0.000 0.899 81 L HN 0.163 nan 8.230 nan 0.000 0.433 82 R N 0.276 120.633 120.500 -0.239 0.000 2.091 82 R HA -0.175 4.161 4.340 -0.006 0.000 0.238 82 R C 2.218 178.493 176.300 -0.042 0.000 1.136 82 R CA 1.707 57.742 56.100 -0.107 0.000 0.959 82 R CB -0.551 29.691 30.300 -0.097 0.000 0.856 82 R HN 0.415 nan 8.270 nan 0.000 0.437 83 G N -0.199 108.539 108.800 -0.103 0.000 2.421 83 G HA2 -0.259 3.697 3.960 -0.006 0.000 0.216 83 G HA3 -0.259 3.697 3.960 -0.006 0.000 0.216 83 G C 1.057 175.996 174.900 0.065 0.000 1.171 83 G CA 0.567 45.647 45.100 -0.034 0.000 0.775 83 G HN 0.304 nan 8.290 nan 0.000 0.543 84 Y N -0.274 119.927 120.300 -0.165 0.000 2.274 84 Y HA -0.012 4.535 4.550 -0.006 0.000 0.290 84 Y C 1.917 177.599 175.900 -0.363 0.000 1.145 84 Y CA 0.027 57.948 58.100 -0.300 0.000 1.203 84 Y CB -0.663 37.527 38.460 -0.450 0.000 0.984 84 Y HN 0.317 nan 8.280 nan 0.000 0.533 85 Y N 0.134 120.504 120.300 0.117 0.000 2.524 85 Y HA 0.161 4.708 4.550 -0.005 0.000 0.266 85 Y C 0.358 176.296 175.900 0.063 0.000 1.180 85 Y CA -0.717 57.440 58.100 0.095 0.000 1.244 85 Y CB -0.534 38.008 38.460 0.136 0.000 1.125 85 Y HN 0.064 nan 8.280 nan 0.000 0.524 86 N N 1.527 120.309 118.700 0.136 0.000 2.714 86 N HA -0.237 4.500 4.740 -0.006 0.000 0.252 86 N C -0.665 174.904 175.510 0.099 0.000 1.014 86 N CA 0.830 53.935 53.050 0.091 0.000 0.735 86 N CB -1.206 37.323 38.487 0.070 0.000 0.924 86 N HN 0.564 nan 8.380 nan 0.000 0.540 87 Q N -0.141 119.719 119.800 0.099 0.000 2.205 87 Q HA 0.490 4.827 4.340 -0.006 0.000 0.249 87 Q C 0.644 176.692 176.000 0.079 0.000 0.948 87 Q CA -0.689 55.172 55.803 0.096 0.000 0.895 87 Q CB 1.180 29.959 28.738 0.070 0.000 1.249 87 Q HN 0.404 nan 8.270 nan 0.000 0.458 88 S N 0.040 115.799 115.700 0.099 0.000 2.624 88 S HA 0.083 4.550 4.470 -0.006 0.000 0.263 88 S C 0.478 175.134 174.600 0.092 0.000 1.287 88 S CA -0.520 57.728 58.200 0.080 0.000 0.990 88 S CB 0.767 64.010 63.200 0.072 0.000 0.950 88 S HN 0.669 nan 8.310 nan 0.000 0.561 89 E N 0.311 120.551 120.200 0.066 0.000 2.511 89 E HA 0.043 4.390 4.350 -0.006 0.000 0.196 89 E C 1.802 178.446 176.600 0.074 0.000 1.066 89 E CA 0.538 56.977 56.400 0.066 0.000 0.871 89 E CB -0.210 29.515 29.700 0.041 0.000 0.863 89 E HN 0.748 nan 8.360 nan 0.000 0.520 90 A N 1.257 124.120 122.820 0.072 0.000 1.943 90 A HA 0.143 4.459 4.320 -0.006 0.000 0.213 90 A C 1.535 179.142 177.584 0.038 0.000 1.181 90 A CA 0.699 52.765 52.037 0.049 0.000 0.653 90 A CB -0.268 18.753 19.000 0.034 0.000 0.833 90 A HN 0.237 nan 8.150 nan 0.000 0.451 91 G N -0.280 108.552 108.800 0.053 0.000 2.527 91 G HA2 0.393 4.349 3.960 -0.006 0.000 0.248 91 G HA3 0.393 4.349 3.960 -0.006 0.000 0.248 91 G C 0.087 174.894 174.900 -0.155 0.000 1.231 91 G CA 0.463 45.520 45.100 -0.071 0.000 0.838 91 G HN 0.319 nan 8.290 nan 0.000 0.570 92 S N 0.368 115.909 115.700 -0.266 0.000 2.545 92 S HA 0.417 4.884 4.470 -0.006 0.000 0.275 92 S C -0.259 174.034 174.600 -0.511 0.000 1.299 92 S CA -0.599 57.463 58.200 -0.230 0.000 1.048 92 S CB 0.095 63.212 63.200 -0.138 0.000 0.938 92 S HN 0.589 nan 8.310 nan 0.000 0.496 93 H N 1.684 120.743 119.070 -0.018 0.000 2.946 93 H HA 0.468 5.021 4.556 -0.005 0.000 0.365 93 H C -0.821 174.487 175.328 -0.035 0.000 1.197 93 H CA -0.647 55.356 56.048 -0.075 0.000 1.131 93 H CB 1.910 31.668 29.762 -0.008 0.000 1.849 93 H HN 0.528 nan 8.280 nan 0.000 0.555 94 T N 1.745 116.312 114.554 0.022 0.000 2.879 94 T HA 0.343 4.689 4.350 -0.006 0.000 0.290 94 T C -0.292 174.478 174.700 0.117 0.000 0.993 94 T CA -0.591 61.540 62.100 0.051 0.000 0.975 94 T CB 1.669 70.535 68.868 -0.003 0.000 0.981 94 T HN 0.165 nan 8.240 nan 0.000 0.439 95 V N 3.810 123.801 119.914 0.129 0.000 2.513 95 V HA 0.523 4.640 4.120 -0.006 0.000 0.299 95 V C -0.333 175.816 176.094 0.092 0.000 1.035 95 V CA -0.699 61.654 62.300 0.088 0.000 0.889 95 V CB 1.811 33.544 31.823 -0.150 0.000 0.988 95 V HN 0.828 nan 8.190 nan 0.000 0.440 96 Q N 3.299 123.200 119.800 0.168 0.000 2.394 96 Q HA 0.679 5.015 4.340 -0.006 0.000 0.273 96 Q C -0.847 175.284 176.000 0.218 0.000 1.089 96 Q CA -0.760 55.181 55.803 0.231 0.000 0.812 96 Q CB 3.272 32.125 28.738 0.191 0.000 1.353 96 Q HN 0.656 nan 8.270 nan 0.000 0.438 97 R N 2.185 122.847 120.500 0.271 0.000 2.686 97 R HA 0.626 4.962 4.340 -0.006 0.000 0.283 97 R C -1.654 174.760 176.300 0.191 0.000 0.978 97 R CA -0.571 55.525 56.100 -0.006 0.000 0.897 97 R CB 1.707 32.006 30.300 -0.001 0.000 1.192 97 R HN 0.610 nan 8.270 nan 0.000 0.457 98 M N 4.863 124.480 119.600 0.029 0.000 2.446 98 M HA 0.373 4.850 4.480 -0.006 0.000 0.294 98 M C -2.050 174.297 176.300 0.078 0.000 1.158 98 M CA -0.646 54.644 55.300 -0.018 0.000 0.899 98 M CB 1.971 34.554 32.600 -0.027 0.000 1.687 98 M HN 0.751 nan 8.290 nan 0.000 0.455 99 Y N 1.336 121.675 120.300 0.065 0.000 2.625 99 Y HA 0.932 5.478 4.550 -0.005 0.000 0.338 99 Y C -0.549 175.509 175.900 0.263 0.000 1.123 99 Y CA -0.369 57.868 58.100 0.228 0.000 1.046 99 Y CB 1.111 39.785 38.460 0.356 0.000 1.299 99 Y HN 0.967 nan 8.280 nan 0.000 0.464 100 G N -0.640 108.567 108.800 0.678 0.000 2.345 100 G HA2 0.458 4.414 3.960 -0.006 0.000 0.285 100 G HA3 0.458 4.414 3.960 -0.006 0.000 0.285 100 G C -1.650 173.562 174.900 0.520 0.000 1.297 100 G CA -0.442 45.000 45.100 0.570 0.000 0.875 100 G HN 1.685 nan 8.290 nan 0.000 0.506 101 c N -0.857 117.975 118.600 0.388 0.000 2.898 101 c HA 0.900 5.467 4.570 -0.006 0.000 0.304 101 c C -1.266 172.946 174.090 0.204 0.000 1.237 101 c CA -1.217 55.294 56.329 0.302 0.000 1.529 101 c CB 1.650 44.325 42.510 0.276 0.000 2.021 101 c HN 0.742 nan 8.230 nan 0.000 0.474 102 D N 1.053 121.498 120.400 0.076 0.000 2.252 102 D HA 0.693 5.329 4.640 -0.006 0.000 0.245 102 D C -0.189 176.054 176.300 -0.095 0.000 1.009 102 D CA -0.094 53.915 54.000 0.015 0.000 0.870 102 D CB 2.117 42.920 40.800 0.006 0.000 1.251 102 D HN 0.962 nan 8.370 nan 0.000 0.460 103 V N -1.609 118.294 119.914 -0.019 0.000 2.962 103 V HA 0.963 5.079 4.120 -0.006 0.000 0.313 103 V C 0.480 176.602 176.094 0.047 0.000 1.099 103 V CA -0.786 61.522 62.300 0.013 0.000 0.971 103 V CB 1.570 33.438 31.823 0.076 0.000 1.028 103 V HN 0.508 nan 8.190 nan 0.000 0.430 104 G N 0.938 109.782 108.800 0.074 0.000 2.510 104 G HA2 0.400 4.356 3.960 -0.006 0.000 0.280 104 G HA3 0.400 4.356 3.960 -0.006 0.000 0.280 104 G C 0.779 175.791 174.900 0.185 0.000 1.386 104 G CA 0.148 45.296 45.100 0.080 0.000 1.047 104 G HN 0.967 nan 8.290 nan 0.000 0.527 105 S N 0.257 116.037 115.700 0.134 0.000 2.442 105 S HA -0.127 4.340 4.470 -0.006 0.000 0.236 105 S C 1.792 176.497 174.600 0.176 0.000 1.007 105 S CA 1.671 59.974 58.200 0.172 0.000 0.965 105 S CB -0.202 63.038 63.200 0.067 0.000 0.773 105 S HN 0.747 nan 8.310 nan 0.000 0.504 106 D N -1.330 119.150 120.400 0.134 0.000 2.340 106 D HA -0.072 4.565 4.640 -0.006 0.000 0.220 106 D C -0.119 176.291 176.300 0.182 0.000 1.039 106 D CA -0.068 53.965 54.000 0.056 0.000 0.866 106 D CB -0.460 40.360 40.800 0.033 0.000 0.913 106 D HN 0.365 nan 8.370 nan 0.000 0.523 107 W N 0.743 122.071 121.300 0.046 0.000 3.160 107 W HA -0.241 4.415 4.660 -0.006 0.000 0.299 107 W C -0.247 176.298 176.519 0.044 0.000 1.141 107 W CA -0.556 56.817 57.345 0.048 0.000 0.612 107 W CB -2.629 26.840 29.460 0.014 0.000 2.186 107 W HN 0.103 nan 8.180 nan 0.000 1.364 108 R N 0.062 120.702 120.500 0.233 0.000 2.536 108 R HA 0.456 4.792 4.340 -0.006 0.000 0.279 108 R C 0.284 176.684 176.300 0.166 0.000 1.001 108 R CA -1.215 54.993 56.100 0.180 0.000 1.027 108 R CB 0.553 30.935 30.300 0.136 0.000 1.096 108 R HN -0.152 nan 8.270 nan 0.000 0.502 109 F N 2.398 122.376 119.950 0.046 0.000 2.593 109 F HA -0.138 4.385 4.527 -0.006 0.000 0.393 109 F C 0.445 176.258 175.800 0.021 0.000 1.037 109 F CA 0.321 58.336 58.000 0.026 0.000 1.195 109 F CB 0.419 39.421 39.000 0.003 0.000 1.034 109 F HN 0.367 nan 8.300 nan 0.000 0.552 110 L N 5.403 126.180 121.223 -0.744 0.000 2.433 110 L HA 0.380 4.716 4.340 -0.006 0.000 0.200 110 L C 0.384 176.680 176.870 -0.957 0.000 1.059 110 L CA 0.844 55.323 54.840 -0.601 0.000 0.835 110 L CB -0.410 41.473 42.059 -0.294 0.000 1.076 110 L HN 0.726 nan 8.230 nan 0.000 0.481 111 R N -1.827 117.886 120.500 -1.312 0.000 2.664 111 R HA 0.534 4.870 4.340 -0.006 0.000 0.266 111 R C -1.190 174.784 176.300 -0.543 0.000 1.046 111 R CA -0.192 55.424 56.100 -0.807 0.000 0.885 111 R CB 1.294 31.308 30.300 -0.477 0.000 1.254 111 R HN 0.116 nan 8.270 nan 0.000 0.465 112 G N 1.484 110.174 108.800 -0.183 0.000 2.533 112 G HA2 0.685 4.642 3.960 -0.006 0.000 0.304 112 G HA3 0.685 4.642 3.960 -0.006 0.000 0.304 112 G C -1.914 172.810 174.900 -0.294 0.000 1.263 112 G CA -0.390 44.716 45.100 0.010 0.000 0.964 112 G HN 0.358 nan 8.290 nan 0.000 0.479 113 Y N -0.365 120.085 120.300 0.251 0.000 2.534 113 Y HA 0.589 5.135 4.550 -0.005 0.000 0.345 113 Y C -0.369 175.750 175.900 0.365 0.000 1.031 113 Y CA -1.003 57.246 58.100 0.248 0.000 1.022 113 Y CB 2.746 41.325 38.460 0.198 0.000 1.292 113 Y HN 0.645 nan 8.280 nan 0.000 0.459 114 H N 3.400 122.713 119.070 0.405 0.000 3.287 114 H HA 0.292 4.845 4.556 -0.006 0.000 0.329 114 H C -1.828 173.797 175.328 0.494 0.000 1.130 114 H CA -0.455 55.848 56.048 0.424 0.000 1.593 114 H CB 1.328 31.297 29.762 0.344 0.000 1.916 114 H HN 0.964 nan 8.280 nan 0.000 0.503 115 Q N 3.822 123.728 119.800 0.178 0.000 2.511 115 Q HA 0.446 4.783 4.340 -0.006 0.000 0.289 115 Q C -1.802 174.271 176.000 0.120 0.000 1.021 115 Q CA -1.132 54.876 55.803 0.342 0.000 0.785 115 Q CB 2.779 31.725 28.738 0.346 0.000 1.472 115 Q HN 0.376 nan 8.270 nan 0.000 0.411 116 Y N -0.640 119.859 120.300 0.333 0.000 2.512 116 Y HA 0.794 5.341 4.550 -0.006 0.000 0.348 116 Y C -0.695 175.392 175.900 0.313 0.000 0.990 116 Y CA -0.797 57.499 58.100 0.327 0.000 1.033 116 Y CB 2.904 41.596 38.460 0.387 0.000 1.259 116 Y HN 0.898 nan 8.280 nan 0.000 0.461 117 A N 1.778 124.851 122.820 0.422 0.000 2.435 117 A HA 0.712 5.028 4.320 -0.006 0.000 0.304 117 A C -2.490 175.291 177.584 0.329 0.000 1.064 117 A CA -0.661 51.579 52.037 0.339 0.000 0.727 117 A CB 1.233 20.367 19.000 0.223 0.000 1.284 117 A HN 0.626 nan 8.150 nan 0.000 0.415 118 Y N 1.264 121.639 120.300 0.124 0.000 2.338 118 Y HA 0.441 4.988 4.550 -0.006 0.000 0.333 118 Y C -0.285 175.613 175.900 -0.003 0.000 0.968 118 Y CA -0.967 57.136 58.100 0.005 0.000 1.123 118 Y CB 1.190 39.594 38.460 -0.093 0.000 1.165 118 Y HN 0.887 nan 8.280 nan 0.000 0.452 119 D N 4.598 124.747 120.400 -0.419 0.000 2.689 119 D HA -0.175 4.461 4.640 -0.006 0.000 0.237 119 D C 1.116 177.319 176.300 -0.163 0.000 1.148 119 D CA 2.034 55.803 54.000 -0.384 0.000 0.656 119 D CB -1.116 39.325 40.800 -0.598 0.000 1.050 119 D HN 1.260 nan 8.370 nan 0.000 0.426 120 G N -0.606 108.158 108.800 -0.061 0.000 2.176 120 G HA2 -0.319 3.638 3.960 -0.006 0.000 0.253 120 G HA3 -0.319 3.638 3.960 -0.006 0.000 0.253 120 G C 0.183 175.096 174.900 0.021 0.000 0.979 120 G CA 0.747 45.838 45.100 -0.016 0.000 0.641 120 G HN 0.738 nan 8.290 nan 0.000 0.530 121 K N 0.213 120.643 120.400 0.051 0.000 2.482 121 K HA 0.559 4.876 4.320 -0.006 0.000 0.257 121 K C -1.246 175.455 176.600 0.168 0.000 0.969 121 K CA -0.954 55.386 56.287 0.090 0.000 0.842 121 K CB 1.597 34.137 32.500 0.067 0.000 1.359 121 K HN -0.095 nan 8.250 nan 0.000 0.441 122 D N 1.427 121.928 120.400 0.169 0.000 2.525 122 D HA -0.059 4.578 4.640 -0.006 0.000 0.235 122 D C 0.048 176.522 176.300 0.290 0.000 1.137 122 D CA 0.545 54.676 54.000 0.219 0.000 0.868 122 D CB 0.334 41.235 40.800 0.167 0.000 1.180 122 D HN 0.570 nan 8.370 nan 0.000 0.465 123 Y N 2.220 122.645 120.300 0.208 0.000 2.740 123 Y HA 0.382 4.929 4.550 -0.006 0.000 0.257 123 Y C 0.165 176.145 175.900 0.134 0.000 1.064 123 Y CA 0.038 58.248 58.100 0.184 0.000 1.351 123 Y CB 0.734 39.315 38.460 0.201 0.000 1.439 123 Y HN 0.412 nan 8.280 nan 0.000 0.488 124 I N 0.752 121.467 120.570 0.243 0.000 2.752 124 I HA 0.652 4.819 4.170 -0.006 0.000 0.295 124 I C -1.879 174.541 176.117 0.505 0.000 1.219 124 I CA -1.006 60.402 61.300 0.180 0.000 1.030 124 I CB 2.082 40.017 38.000 -0.108 0.000 1.259 124 I HN 0.163 nan 8.210 nan 0.000 0.423 125 A N 6.217 129.358 122.820 0.535 0.000 2.455 125 A HA 0.632 4.949 4.320 -0.006 0.000 0.300 125 A C -1.687 176.224 177.584 0.544 0.000 1.040 125 A CA -0.519 51.861 52.037 0.571 0.000 0.697 125 A CB 1.658 20.877 19.000 0.366 0.000 1.265 125 A HN 0.621 nan 8.150 nan 0.000 0.407 126 L N 2.152 123.614 121.223 0.399 0.000 2.410 126 L HA 0.282 4.618 4.340 -0.006 0.000 0.273 126 L C 0.548 177.398 176.870 -0.034 0.000 1.144 126 L CA 0.491 55.228 54.840 -0.171 0.000 0.863 126 L CB 0.011 41.891 42.059 -0.299 0.000 1.140 126 L HN 0.706 nan 8.230 nan 0.000 0.463 127 K N 3.457 123.795 120.400 -0.103 0.000 2.187 127 K HA -0.008 4.308 4.320 -0.006 0.000 0.247 127 K C 0.883 177.450 176.600 -0.055 0.000 1.019 127 K CA -0.023 56.244 56.287 -0.034 0.000 0.893 127 K CB 0.462 32.941 32.500 -0.035 0.000 1.025 127 K HN 0.699 nan 8.250 nan 0.000 0.500 128 E N 1.284 121.466 120.200 -0.031 0.000 2.160 128 E HA -0.237 4.109 4.350 -0.006 0.000 0.195 128 E C 1.093 177.673 176.600 -0.033 0.000 0.991 128 E CA 1.733 58.104 56.400 -0.048 0.000 0.810 128 E CB 0.053 29.730 29.700 -0.038 0.000 0.742 128 E HN 0.607 nan 8.360 nan 0.000 0.466 129 D N 0.433 120.810 120.400 -0.039 0.000 2.350 129 D HA -0.207 4.430 4.640 -0.006 0.000 0.216 129 D C 1.123 177.383 176.300 -0.066 0.000 0.968 129 D CA 0.615 54.591 54.000 -0.039 0.000 0.894 129 D CB -0.417 40.361 40.800 -0.038 0.000 0.909 129 D HN 0.424 nan 8.370 nan 0.000 0.520 130 L N -1.725 119.436 121.223 -0.103 0.000 4.001 130 L HA -0.306 4.030 4.340 -0.006 0.000 0.413 130 L C 1.146 177.903 176.870 -0.187 0.000 1.185 130 L CA 0.702 55.453 54.840 -0.147 0.000 0.963 130 L CB -1.591 40.413 42.059 -0.093 0.000 1.976 130 L HN 0.216 nan 8.230 nan 0.000 0.939 131 R N -1.135 119.247 120.500 -0.196 0.000 2.492 131 R HA 0.206 4.543 4.340 -0.006 0.000 0.219 131 R C 0.733 176.903 176.300 -0.217 0.000 0.886 131 R CA 0.798 56.798 56.100 -0.166 0.000 1.003 131 R CB 0.933 31.183 30.300 -0.084 0.000 1.345 131 R HN 0.447 nan 8.270 nan 0.000 0.631 132 S N -0.786 114.752 115.700 -0.271 0.000 2.634 132 S HA 0.565 5.032 4.470 -0.006 0.000 0.296 132 S C -1.270 173.111 174.600 -0.366 0.000 1.104 132 S CA -0.934 57.136 58.200 -0.217 0.000 0.920 132 S CB 1.396 64.574 63.200 -0.038 0.000 1.111 132 S HN 0.171 nan 8.310 nan 0.000 0.493 133 W N 0.850 122.200 121.300 0.083 0.000 2.606 133 W HA 0.565 5.221 4.660 -0.006 0.000 0.332 133 W C -0.215 176.337 176.519 0.056 0.000 1.052 133 W CA -0.587 56.820 57.345 0.104 0.000 1.223 133 W CB 1.864 31.393 29.460 0.114 0.000 1.383 133 W HN 0.761 nan 8.180 nan 0.000 0.524 134 T N 0.224 114.956 114.554 0.298 0.000 2.756 134 T HA 0.720 5.067 4.350 -0.006 0.000 0.290 134 T C -0.260 174.512 174.700 0.119 0.000 0.985 134 T CA -0.806 61.394 62.100 0.168 0.000 0.955 134 T CB 1.115 70.062 68.868 0.132 0.000 0.930 134 T HN 0.564 nan 8.240 nan 0.000 0.451 135 A N 2.591 125.417 122.820 0.010 0.000 2.289 135 A HA 0.731 5.047 4.320 -0.006 0.000 0.298 135 A C 1.463 178.985 177.584 -0.103 0.000 1.208 135 A CA -0.479 51.477 52.037 -0.135 0.000 0.845 135 A CB 0.176 19.039 19.000 -0.228 0.000 1.125 135 A HN 1.166 nan 8.150 nan 0.000 0.517 136 A N 2.317 125.064 122.820 -0.122 0.000 2.014 136 A HA 0.268 4.584 4.320 -0.006 0.000 0.218 136 A C 0.733 178.303 177.584 -0.023 0.000 1.163 136 A CA 1.677 53.697 52.037 -0.028 0.000 0.652 136 A CB -0.322 18.696 19.000 0.030 0.000 0.808 136 A HN 0.941 nan 8.150 nan 0.000 0.449 137 D N -4.675 115.680 120.400 -0.076 0.000 2.759 137 D HA 0.282 4.919 4.640 -0.006 0.000 0.321 137 D C 0.401 176.636 176.300 -0.108 0.000 1.267 137 D CA -0.450 53.529 54.000 -0.035 0.000 0.933 137 D CB -0.071 40.771 40.800 0.070 0.000 1.431 137 D HN -0.141 nan 8.370 nan 0.000 0.504 138 M N 0.846 120.395 119.600 -0.085 0.000 2.117 138 M HA 0.127 4.603 4.480 -0.006 0.000 0.262 138 M C 1.837 177.993 176.300 -0.239 0.000 1.065 138 M CA 2.614 57.831 55.300 -0.140 0.000 1.114 138 M CB -1.022 31.519 32.600 -0.099 0.000 1.361 138 M HN 0.591 nan 8.290 nan 0.000 0.408 139 A N -0.162 122.503 122.820 -0.259 0.000 1.908 139 A HA -0.043 4.273 4.320 -0.006 0.000 0.218 139 A C 2.354 179.680 177.584 -0.431 0.000 1.181 139 A CA 2.216 53.999 52.037 -0.423 0.000 0.627 139 A CB -1.517 17.112 19.000 -0.618 0.000 0.818 139 A HN 0.672 nan 8.150 nan 0.000 0.445 140 A N -0.858 121.698 122.820 -0.439 0.000 2.125 140 A HA -0.160 4.157 4.320 -0.006 0.000 0.219 140 A C 2.000 179.231 177.584 -0.589 0.000 1.156 140 A CA 1.423 53.010 52.037 -0.751 0.000 0.671 140 A CB -0.504 17.836 19.000 -1.099 0.000 0.794 140 A HN 0.701 nan 8.150 nan 0.000 0.459 141 Q N -0.846 118.662 119.800 -0.487 0.000 2.170 141 Q HA -0.128 4.208 4.340 -0.006 0.000 0.203 141 Q C 1.967 177.529 176.000 -0.730 0.000 0.976 141 Q CA 1.764 57.224 55.803 -0.572 0.000 0.858 141 Q CB -0.416 28.060 28.738 -0.437 0.000 0.907 141 Q HN 0.670 nan 8.270 nan 0.000 0.433 142 T N 0.368 114.590 114.554 -0.553 0.000 2.746 142 T HA -0.136 4.211 4.350 -0.006 0.000 0.267 142 T C 1.917 176.391 174.700 -0.378 0.000 1.039 142 T CA 1.719 63.552 62.100 -0.446 0.000 1.142 142 T CB -0.320 68.188 68.868 -0.599 0.000 0.866 142 T HN 0.335 nan 8.240 nan 0.000 0.444 143 T N 1.538 115.833 114.554 -0.431 0.000 2.777 143 T HA -0.045 4.302 4.350 -0.006 0.000 0.266 143 T C 1.953 176.195 174.700 -0.764 0.000 1.040 143 T CA 1.155 62.900 62.100 -0.592 0.000 1.141 143 T CB -0.167 68.314 68.868 -0.646 0.000 0.868 143 T HN 0.401 nan 8.240 nan 0.000 0.444 144 K N 0.237 120.235 120.400 -0.668 0.000 2.044 144 K HA -0.238 4.079 4.320 -0.006 0.000 0.210 144 K C 2.215 178.664 176.600 -0.251 0.000 1.049 144 K CA 1.630 57.612 56.287 -0.508 0.000 0.927 144 K CB -0.136 32.124 32.500 -0.400 0.000 0.713 144 K HN 0.399 nan 8.250 nan 0.000 0.443 145 H N 0.574 119.537 119.070 -0.179 0.000 2.357 145 H HA -0.042 4.511 4.556 -0.006 0.000 0.301 145 H C 1.934 177.233 175.328 -0.049 0.000 1.082 145 H CA 1.293 57.288 56.048 -0.089 0.000 1.342 145 H CB -0.066 29.646 29.762 -0.084 0.000 1.389 145 H HN 0.272 nan 8.280 nan 0.000 0.511 146 K N -0.271 120.149 120.400 0.034 0.000 2.057 146 K HA -0.159 4.157 4.320 -0.006 0.000 0.207 146 K C 2.088 178.816 176.600 0.214 0.000 1.049 146 K CA 1.219 57.564 56.287 0.097 0.000 0.931 146 K CB -0.079 32.469 32.500 0.079 0.000 0.714 146 K HN 0.255 nan 8.250 nan 0.000 0.440 147 W N 1.849 123.029 121.300 -0.201 0.000 2.436 147 W HA -0.018 4.638 4.660 -0.006 0.000 0.284 147 W C 1.802 178.245 176.519 -0.126 0.000 1.225 147 W CA 0.370 57.550 57.345 -0.275 0.000 1.271 147 W CB -0.597 28.436 29.460 -0.710 0.000 1.114 147 W HN 0.191 nan 8.180 nan 0.000 0.559 148 E N 0.069 120.348 120.200 0.132 0.000 2.051 148 E HA -0.162 4.185 4.350 -0.006 0.000 0.192 148 E C 2.350 178.968 176.600 0.029 0.000 0.991 148 E CA 1.578 58.040 56.400 0.103 0.000 0.799 148 E CB -0.463 29.315 29.700 0.129 0.000 0.748 148 E HN 0.108 nan 8.360 nan 0.000 0.449 149 A N 1.353 124.242 122.820 0.116 0.000 1.908 149 A HA -0.155 4.162 4.320 -0.006 0.000 0.218 149 A C 2.335 180.075 177.584 0.259 0.000 1.181 149 A CA 1.789 53.928 52.037 0.170 0.000 0.627 149 A CB -0.598 18.476 19.000 0.122 0.000 0.818 149 A HN 0.299 nan 8.150 nan 0.000 0.445 150 A N -2.588 120.345 122.820 0.188 0.000 2.119 150 A HA 0.052 4.369 4.320 -0.006 0.000 0.216 150 A C 0.897 178.619 177.584 0.230 0.000 1.152 150 A CA 0.865 52.996 52.037 0.157 0.000 0.708 150 A CB -0.668 18.369 19.000 0.063 0.000 0.805 150 A HN 0.695 nan 8.150 nan 0.000 0.460 151 H N -1.832 117.289 119.070 0.085 0.000 2.820 151 H HA -0.148 4.405 4.556 -0.006 0.000 0.295 151 H C 1.104 176.473 175.328 0.068 0.000 1.187 151 H CA 0.430 56.533 56.048 0.091 0.000 1.144 151 H CB -1.947 27.846 29.762 0.051 0.000 1.354 151 H HN 0.391 nan 8.280 nan 0.000 0.395 152 V N -0.719 119.265 119.914 0.116 0.000 2.490 152 V HA -0.242 3.874 4.120 -0.006 0.000 0.250 152 V C 2.704 178.845 176.094 0.079 0.000 1.061 152 V CA 1.841 64.153 62.300 0.021 0.000 1.064 152 V CB -0.717 31.008 31.823 -0.163 0.000 0.670 152 V HN 0.630 nan 8.190 nan 0.000 0.461 153 A N 0.330 123.283 122.820 0.222 0.000 1.948 153 A HA -0.287 4.029 4.320 -0.006 0.000 0.220 153 A C 2.205 179.772 177.584 -0.028 0.000 1.177 153 A CA 2.139 54.207 52.037 0.053 0.000 0.636 153 A CB -0.525 18.441 19.000 -0.057 0.000 0.815 153 A HN 0.642 nan 8.150 nan 0.000 0.449 154 E N -0.461 119.751 120.200 0.020 0.000 2.085 154 E HA -0.250 4.097 4.350 -0.006 0.000 0.194 154 E C 2.298 178.888 176.600 -0.017 0.000 0.994 154 E CA 1.533 57.937 56.400 0.008 0.000 0.801 154 E CB -0.215 29.520 29.700 0.057 0.000 0.743 154 E HN 0.774 nan 8.360 nan 0.000 0.453 155 Q N 0.341 120.127 119.800 -0.022 0.000 2.079 155 Q HA -0.119 4.217 4.340 -0.006 0.000 0.200 155 Q C 2.363 178.328 176.000 -0.058 0.000 0.974 155 Q CA 0.960 56.734 55.803 -0.048 0.000 0.840 155 Q CB -0.071 28.620 28.738 -0.077 0.000 0.898 155 Q HN 0.298 nan 8.270 nan 0.000 0.430 156 L N 0.225 121.392 121.223 -0.095 0.000 2.046 156 L HA -0.187 4.149 4.340 -0.006 0.000 0.208 156 L C 2.680 179.540 176.870 -0.016 0.000 1.077 156 L CA 1.173 55.950 54.840 -0.103 0.000 0.747 156 L CB -0.401 41.530 42.059 -0.212 0.000 0.896 156 L HN 0.184 nan 8.230 nan 0.000 0.432 157 R N 0.323 120.787 120.500 -0.059 0.000 2.096 157 R HA -0.230 4.107 4.340 -0.006 0.000 0.240 157 R C 2.338 178.586 176.300 -0.087 0.000 1.139 157 R CA 1.708 57.760 56.100 -0.080 0.000 0.952 157 R CB -0.323 29.919 30.300 -0.098 0.000 0.854 157 R HN 0.356 nan 8.270 nan 0.000 0.436 158 A N 0.048 122.836 122.820 -0.052 0.000 1.883 158 A HA -0.250 4.067 4.320 -0.006 0.000 0.217 158 A C 2.063 179.636 177.584 -0.018 0.000 1.186 158 A CA 1.601 53.611 52.037 -0.045 0.000 0.624 158 A CB -0.993 17.995 19.000 -0.019 0.000 0.822 158 A HN 0.678 nan 8.150 nan 0.000 0.444 159 Y N 0.428 120.675 120.300 -0.087 0.000 2.145 159 Y HA -0.141 4.405 4.550 -0.006 0.000 0.286 159 Y C 1.915 177.808 175.900 -0.011 0.000 1.145 159 Y CA 1.921 59.985 58.100 -0.059 0.000 1.148 159 Y CB -0.327 38.070 38.460 -0.104 0.000 0.981 159 Y HN 0.200 nan 8.280 nan 0.000 0.507 160 L N 0.004 121.161 121.223 -0.110 0.000 2.093 160 L HA -0.159 4.178 4.340 -0.006 0.000 0.208 160 L C 2.142 178.920 176.870 -0.153 0.000 1.085 160 L CA 1.670 56.458 54.840 -0.087 0.000 0.755 160 L CB -0.415 41.723 42.059 0.131 0.000 0.904 160 L HN 0.282 nan 8.230 nan 0.000 0.435 161 E N -0.755 119.247 120.200 -0.330 0.000 2.385 161 E HA 0.011 4.358 4.350 -0.006 0.000 0.194 161 E C 1.601 178.051 176.600 -0.249 0.000 1.013 161 E CA 0.487 56.562 56.400 -0.541 0.000 0.866 161 E CB 0.321 29.638 29.700 -0.639 0.000 0.832 161 E HN 0.518 nan 8.360 nan 0.000 0.500 162 G N 0.325 109.014 108.800 -0.185 0.000 2.487 162 G HA2 -0.070 3.887 3.960 -0.006 0.000 0.212 162 G HA3 -0.070 3.887 3.960 -0.006 0.000 0.212 162 G C 1.321 176.175 174.900 -0.077 0.000 1.988 162 G CA 0.311 45.351 45.100 -0.101 0.000 0.724 162 G HN 0.011 nan 8.290 nan 0.000 0.755 163 T N 0.623 115.128 114.554 -0.082 0.000 2.653 163 T HA -0.266 4.080 4.350 -0.006 0.000 0.268 163 T C 2.288 176.950 174.700 -0.064 0.000 1.035 163 T CA 1.694 63.800 62.100 0.009 0.000 1.154 163 T CB -0.708 68.195 68.868 0.058 0.000 0.862 163 T HN 0.370 nan 8.240 nan 0.000 0.441 164 c N 1.005 119.310 118.600 -0.491 0.000 2.413 164 c HA -0.082 4.485 4.570 -0.006 0.000 0.276 164 c C 2.798 176.875 174.090 -0.021 0.000 1.236 164 c CA 0.819 56.956 56.329 -0.321 0.000 1.735 164 c CB -1.251 40.963 42.510 -0.493 0.000 2.031 164 c HN 0.411 nan 8.230 nan 0.000 0.474 165 V N 1.020 120.926 119.914 -0.014 0.000 2.358 165 V HA -0.136 3.981 4.120 -0.006 0.000 0.246 165 V C 2.637 178.727 176.094 -0.007 0.000 1.047 165 V CA 2.101 64.424 62.300 0.039 0.000 1.035 165 V CB -0.695 31.188 31.823 0.099 0.000 0.658 165 V HN 0.545 nan 8.190 nan 0.000 0.452 166 E N -0.997 119.207 120.200 0.007 0.000 2.077 166 E HA -0.233 4.113 4.350 -0.006 0.000 0.193 166 E C 2.004 178.475 176.600 -0.216 0.000 0.989 166 E CA 1.470 57.836 56.400 -0.057 0.000 0.800 166 E CB -0.269 29.432 29.700 0.001 0.000 0.746 166 E HN 0.764 nan 8.360 nan 0.000 0.452 167 W N 0.858 122.016 121.300 -0.237 0.000 2.436 167 W HA -0.052 4.604 4.660 -0.006 0.000 0.284 167 W C 2.204 178.294 176.519 -0.714 0.000 1.225 167 W CA 0.256 57.314 57.345 -0.478 0.000 1.271 167 W CB -0.580 28.681 29.460 -0.331 0.000 1.114 167 W HN 0.097 nan 8.180 nan 0.000 0.559 168 L N 1.175 122.267 121.223 -0.218 0.000 2.017 168 L HA -0.148 4.188 4.340 -0.006 0.000 0.208 168 L C 2.281 178.894 176.870 -0.428 0.000 1.073 168 L CA 1.947 56.651 54.840 -0.228 0.000 0.745 168 L CB -0.865 41.132 42.059 -0.103 0.000 0.894 168 L HN -0.078 nan 8.230 nan 0.000 0.432 169 R N -0.745 119.510 120.500 -0.408 0.000 2.081 169 R HA -0.182 4.154 4.340 -0.006 0.000 0.235 169 R C 2.438 178.500 176.300 -0.396 0.000 1.131 169 R CA 1.611 57.431 56.100 -0.466 0.000 0.960 169 R CB -0.528 29.700 30.300 -0.121 0.000 0.856 169 R HN 0.423 nan 8.270 nan 0.000 0.436 170 R N 0.336 120.572 120.500 -0.439 0.000 2.097 170 R HA -0.222 4.114 4.340 -0.006 0.000 0.236 170 R C 1.888 177.994 176.300 -0.323 0.000 1.135 170 R CA 1.918 57.745 56.100 -0.455 0.000 0.934 170 R CB -0.398 29.427 30.300 -0.792 0.000 0.846 170 R HN 0.191 nan 8.270 nan 0.000 0.431 171 Y N 1.017 121.099 120.300 -0.364 0.000 2.165 171 Y HA -0.184 4.363 4.550 -0.005 0.000 0.286 171 Y C 2.301 177.745 175.900 -0.759 0.000 1.155 171 Y CA 0.960 58.739 58.100 -0.535 0.000 1.164 171 Y CB -0.809 37.298 38.460 -0.587 0.000 0.978 171 Y HN 0.094 nan 8.280 nan 0.000 0.513 172 L N -0.192 120.710 121.223 -0.536 0.000 2.042 172 L HA -0.235 4.102 4.340 -0.006 0.000 0.210 172 L C 2.264 178.933 176.870 -0.335 0.000 1.076 172 L CA 1.591 56.064 54.840 -0.611 0.000 0.749 172 L CB -0.500 40.944 42.059 -1.025 0.000 0.893 172 L HN 0.262 nan 8.230 nan 0.000 0.432 173 E N -0.178 119.904 120.200 -0.197 0.000 2.028 173 E HA -0.186 4.161 4.350 -0.006 0.000 0.191 173 E C 1.916 178.461 176.600 -0.090 0.000 0.988 173 E CA 1.233 57.607 56.400 -0.044 0.000 0.799 173 E CB -0.158 29.546 29.700 0.007 0.000 0.755 173 E HN 0.436 nan 8.360 nan 0.000 0.447 174 N N 0.238 118.867 118.700 -0.117 0.000 2.244 174 N HA -0.073 4.664 4.740 -0.006 0.000 0.183 174 N C 1.404 176.881 175.510 -0.054 0.000 1.016 174 N CA 1.275 54.304 53.050 -0.035 0.000 0.866 174 N CB -0.189 38.337 38.487 0.065 0.000 0.980 174 N HN 0.185 nan 8.380 nan 0.000 0.430 175 G N 0.105 108.705 108.800 -0.333 0.000 3.707 175 G HA2 0.023 3.980 3.960 -0.006 0.000 0.286 175 G HA3 0.023 3.980 3.960 -0.006 0.000 0.286 175 G C 1.144 175.857 174.900 -0.313 0.000 1.112 175 G CA -0.373 44.443 45.100 -0.474 0.000 0.861 175 G HN 0.176 nan 8.290 nan 0.000 0.534 176 K N 0.676 120.977 120.400 -0.166 0.000 2.089 176 K HA -0.181 4.135 4.320 -0.006 0.000 0.210 176 K C 1.948 178.525 176.600 -0.038 0.000 1.048 176 K CA 1.507 57.747 56.287 -0.079 0.000 0.926 176 K CB 0.107 32.599 32.500 -0.013 0.000 0.714 176 K HN 0.162 nan 8.250 nan 0.000 0.448 177 E N -0.273 119.917 120.200 -0.018 0.000 2.204 177 E HA -0.130 4.216 4.350 -0.006 0.000 0.195 177 E C 1.995 178.598 176.600 0.004 0.000 0.990 177 E CA 1.790 58.196 56.400 0.010 0.000 0.821 177 E CB -0.071 29.644 29.700 0.024 0.000 0.750 177 E HN 0.672 nan 8.360 nan 0.000 0.477 178 T N -2.105 112.439 114.554 -0.017 0.000 3.045 178 T HA 0.143 4.489 4.350 -0.006 0.000 0.239 178 T C 2.197 176.843 174.700 -0.089 0.000 1.008 178 T CA -0.120 61.951 62.100 -0.048 0.000 1.143 178 T CB -0.478 68.392 68.868 0.003 0.000 0.894 178 T HN 0.002 nan 8.240 nan 0.000 0.451 179 L N 0.702 121.863 121.223 -0.104 0.000 2.141 179 L HA 0.079 4.416 4.340 -0.006 0.000 0.209 179 L C 2.656 179.588 176.870 0.103 0.000 1.094 179 L CA 1.228 56.040 54.840 -0.047 0.000 0.763 179 L CB -0.486 41.404 42.059 -0.281 0.000 0.908 179 L HN 0.331 nan 8.230 nan 0.000 0.437 180 Q N 0.024 119.862 119.800 0.064 0.000 2.280 180 Q HA 0.059 4.395 4.340 -0.006 0.000 0.201 180 Q C 0.399 176.510 176.000 0.185 0.000 0.890 180 Q CA -0.259 55.638 55.803 0.158 0.000 0.947 180 Q CB 0.408 29.223 28.738 0.129 0.000 1.081 180 Q HN 0.443 nan 8.270 nan 0.000 0.502 181 R N 0.988 121.589 120.500 0.169 0.000 2.679 181 R HA 0.215 4.552 4.340 -0.006 0.000 0.269 181 R C -0.443 176.031 176.300 0.290 0.000 1.076 181 R CA 0.234 56.442 56.100 0.180 0.000 1.160 181 R CB 0.458 30.827 30.300 0.115 0.000 1.054 181 R HN -0.174 nan 8.270 nan 0.000 0.507 182 T N -0.385 114.321 114.554 0.254 0.000 2.864 182 T HA 0.239 4.586 4.350 -0.006 0.000 0.299 182 T C -1.133 173.746 174.700 0.299 0.000 1.011 182 T CA -1.081 61.205 62.100 0.311 0.000 0.975 182 T CB 1.343 70.346 68.868 0.225 0.000 0.962 182 T HN 0.526 nan 8.240 nan 0.000 0.448 183 D N 3.178 123.804 120.400 0.377 0.000 2.396 183 D HA 0.512 5.148 4.640 -0.006 0.000 0.225 183 D C 0.458 176.919 176.300 0.269 0.000 1.121 183 D CA -0.148 54.025 54.000 0.287 0.000 0.853 183 D CB 1.272 42.240 40.800 0.279 0.000 1.043 183 D HN 0.903 nan 8.370 nan 0.000 0.500 184 A N 4.327 127.264 122.820 0.194 0.000 2.462 184 A HA 0.378 4.695 4.320 -0.006 0.000 0.243 184 A C -2.022 175.585 177.584 0.039 0.000 1.076 184 A CA -0.917 51.181 52.037 0.101 0.000 0.773 184 A CB -0.106 18.965 19.000 0.118 0.000 1.010 184 A HN 0.318 nan 8.150 nan 0.000 0.493 185 P HA 0.146 nan 4.420 nan 0.000 0.268 185 P C -0.905 176.448 177.300 0.089 0.000 1.205 185 P CA 0.056 63.179 63.100 0.038 0.000 0.771 185 P CB 0.447 32.044 31.700 -0.171 0.000 0.858 186 K N 1.628 122.120 120.400 0.153 0.000 2.276 186 K HA 0.367 4.684 4.320 -0.006 0.000 0.285 186 K C 0.608 177.324 176.600 0.194 0.000 1.062 186 K CA -0.271 56.101 56.287 0.142 0.000 0.918 186 K CB 0.414 32.992 32.500 0.129 0.000 1.055 186 K HN 0.493 nan 8.250 nan 0.000 0.477 187 T N 0.362 115.019 114.554 0.172 0.000 2.885 187 T HA 0.493 4.840 4.350 -0.006 0.000 0.285 187 T C -0.586 174.279 174.700 0.275 0.000 1.019 187 T CA -0.909 61.309 62.100 0.197 0.000 1.010 187 T CB 1.368 70.291 68.868 0.092 0.000 1.022 187 T HN 0.813 nan 8.240 nan 0.000 0.466 188 H N 1.259 120.443 119.070 0.191 0.000 2.967 188 H HA 0.554 5.106 4.556 -0.006 0.000 0.318 188 H C -2.027 173.485 175.328 0.307 0.000 1.375 188 H CA -1.234 54.927 56.048 0.189 0.000 1.132 188 H CB 1.691 31.524 29.762 0.117 0.000 1.848 188 H HN 0.783 nan 8.280 nan 0.000 0.524 189 M N 2.325 122.120 119.600 0.326 0.000 2.393 189 M HA 0.367 4.844 4.480 -0.006 0.000 0.316 189 M C -0.851 175.763 176.300 0.523 0.000 1.087 189 M CA -0.519 55.004 55.300 0.372 0.000 0.937 189 M CB 2.110 34.978 32.600 0.448 0.000 1.668 189 M HN 0.908 nan 8.290 nan 0.000 0.438 190 T N -0.273 114.512 114.554 0.384 0.000 2.940 190 T HA 0.525 4.871 4.350 -0.006 0.000 0.288 190 T C -0.986 173.687 174.700 -0.044 0.000 1.033 190 T CA -0.643 61.627 62.100 0.285 0.000 1.033 190 T CB 1.601 70.623 68.868 0.256 0.000 1.079 190 T HN 0.766 nan 8.240 nan 0.000 0.496 191 H N 0.773 119.614 119.070 -0.382 0.000 2.667 191 H HA 0.478 5.030 4.556 -0.006 0.000 0.353 191 H C -1.901 173.284 175.328 -0.237 0.000 1.072 191 H CA -0.431 55.231 56.048 -0.644 0.000 1.214 191 H CB 1.791 30.596 29.762 -1.596 0.000 1.600 191 H HN 0.957 nan 8.280 nan 0.000 0.527 192 H N 2.937 121.628 119.070 -0.631 0.000 2.782 192 H HA 0.518 5.071 4.556 -0.005 0.000 0.347 192 H C -1.261 173.801 175.328 -0.443 0.000 1.038 192 H CA -0.138 55.698 56.048 -0.354 0.000 1.255 192 H CB 1.333 30.972 29.762 -0.206 0.000 1.623 192 H HN 0.777 nan 8.280 nan 0.000 0.525 193 A N 4.717 127.113 122.820 -0.706 0.000 2.444 193 A HA 0.251 4.568 4.320 -0.006 0.000 0.287 193 A C 0.791 177.982 177.584 -0.655 0.000 1.195 193 A CA -0.171 51.540 52.037 -0.544 0.000 0.858 193 A CB -0.342 18.493 19.000 -0.275 0.000 1.117 193 A HN 0.668 nan 8.150 nan 0.000 0.521 194 V N 2.577 122.257 119.914 -0.391 0.000 2.667 194 V HA -0.031 4.085 4.120 -0.006 0.000 0.252 194 V C 1.336 177.346 176.094 -0.140 0.000 1.065 194 V CA 1.947 64.124 62.300 -0.205 0.000 1.083 194 V CB -1.148 30.605 31.823 -0.117 0.000 0.692 194 V HN 1.082 nan 8.190 nan 0.000 0.468 195 S N -2.321 113.289 115.700 -0.149 0.000 2.724 195 S HA 0.276 4.742 4.470 -0.006 0.000 0.278 195 S C -0.078 174.417 174.600 -0.175 0.000 1.190 195 S CA -0.363 57.770 58.200 -0.112 0.000 0.860 195 S CB 1.141 64.334 63.200 -0.011 0.000 1.206 195 S HN 0.029 nan 8.310 nan 0.000 0.507 196 D N 0.374 120.610 120.400 -0.274 0.000 2.264 196 D HA -0.008 4.628 4.640 -0.006 0.000 0.208 196 D C 1.258 177.326 176.300 -0.386 0.000 0.966 196 D CA 1.356 55.131 54.000 -0.376 0.000 0.864 196 D CB -0.269 40.228 40.800 -0.505 0.000 0.933 196 D HN 0.591 nan 8.370 nan 0.000 0.499 197 H N -0.162 118.876 119.070 -0.053 0.000 2.553 197 H HA 0.314 4.866 4.556 -0.006 0.000 0.276 197 H C 0.355 175.645 175.328 -0.065 0.000 0.979 197 H CA 0.441 56.461 56.048 -0.047 0.000 1.268 197 H CB 1.139 30.876 29.762 -0.041 0.000 1.450 197 H HN 0.198 nan 8.280 nan 0.000 0.527 198 E N -0.097 120.101 120.200 -0.002 0.000 2.383 198 E HA 0.689 5.036 4.350 -0.006 0.000 0.275 198 E C -1.195 175.302 176.600 -0.173 0.000 0.918 198 E CA -0.839 55.514 56.400 -0.078 0.000 0.764 198 E CB 3.180 32.836 29.700 -0.073 0.000 1.252 198 E HN 0.177 nan 8.360 nan 0.000 0.449 199 A N 0.976 123.646 122.820 -0.250 0.000 2.454 199 A HA 0.707 5.023 4.320 -0.006 0.000 0.302 199 A C -0.856 176.454 177.584 -0.456 0.000 1.079 199 A CA -0.626 51.157 52.037 -0.422 0.000 0.731 199 A CB 1.856 20.545 19.000 -0.519 0.000 1.299 199 A HN 0.417 nan 8.150 nan 0.000 0.413 200 T N 2.219 116.477 114.554 -0.493 0.000 2.767 200 T HA 0.547 4.893 4.350 -0.006 0.000 0.284 200 T C -0.422 173.993 174.700 -0.475 0.000 0.973 200 T CA -0.038 61.816 62.100 -0.410 0.000 0.996 200 T CB 0.279 68.989 68.868 -0.264 0.000 0.927 200 T HN 0.418 nan 8.240 nan 0.000 0.456 201 L N 3.720 124.675 121.223 -0.448 0.000 2.287 201 L HA 0.601 4.938 4.340 -0.006 0.000 0.287 201 L C 0.366 177.192 176.870 -0.073 0.000 1.022 201 L CA -0.774 53.889 54.840 -0.294 0.000 0.814 201 L CB 1.336 43.183 42.059 -0.352 0.000 1.217 201 L HN 0.412 nan 8.230 nan 0.000 0.420 202 R N 2.964 123.491 120.500 0.046 0.000 2.409 202 R HA 0.433 4.769 4.340 -0.006 0.000 0.313 202 R C -1.333 175.044 176.300 0.127 0.000 0.953 202 R CA -0.431 55.688 56.100 0.031 0.000 0.849 202 R CB 1.613 31.726 30.300 -0.312 0.000 1.171 202 R HN 0.718 nan 8.270 nan 0.000 0.458 203 c N 6.590 125.289 118.600 0.165 0.000 2.273 203 c HA 0.551 5.118 4.570 -0.006 0.000 0.328 203 c C -0.903 173.152 174.090 -0.059 0.000 1.275 203 c CA -0.601 55.749 56.329 0.035 0.000 1.704 203 c CB -0.582 41.804 42.510 -0.207 0.000 2.326 203 c HN 0.904 nan 8.230 nan 0.000 0.517 204 W N 4.098 125.328 121.300 -0.116 0.000 2.570 204 W HA 0.631 5.287 4.660 -0.006 0.000 0.337 204 W C -0.055 176.475 176.519 0.018 0.000 1.067 204 W CA -0.396 56.920 57.345 -0.048 0.000 1.229 204 W CB 1.578 30.853 29.460 -0.309 0.000 1.355 204 W HN 0.896 nan 8.180 nan 0.000 0.555 205 A N 4.168 127.235 122.820 0.411 0.000 2.353 205 A HA 0.853 5.169 4.320 -0.006 0.000 0.299 205 A C -1.454 176.489 177.584 0.597 0.000 1.089 205 A CA -0.543 51.689 52.037 0.326 0.000 0.736 205 A CB 0.573 19.581 19.000 0.013 0.000 1.195 205 A HN 0.672 nan 8.150 nan 0.000 0.447 206 L N 0.995 122.525 121.223 0.512 0.000 2.333 206 L HA 0.581 4.917 4.340 -0.006 0.000 0.263 206 L C 0.627 177.704 176.870 0.345 0.000 1.014 206 L CA -0.879 54.217 54.840 0.427 0.000 0.820 206 L CB 2.092 44.323 42.059 0.288 0.000 1.352 206 L HN 0.852 nan 8.230 nan 0.000 0.421 207 S N 0.713 116.510 115.700 0.161 0.000 3.641 207 S HA -0.208 4.259 4.470 -0.006 0.000 0.346 207 S C -0.370 174.326 174.600 0.159 0.000 1.074 207 S CA 0.942 59.197 58.200 0.092 0.000 1.026 207 S CB -1.883 61.374 63.200 0.095 0.000 0.908 207 S HN 0.545 nan 8.310 nan 0.000 0.479 208 F N -1.101 118.924 119.950 0.126 0.000 2.483 208 F HA 0.887 5.411 4.527 -0.005 0.000 0.329 208 F C -0.462 175.549 175.800 0.352 0.000 1.064 208 F CA -1.545 56.512 58.000 0.095 0.000 0.986 208 F CB 0.866 39.732 39.000 -0.222 0.000 1.218 208 F HN 0.066 nan 8.300 nan 0.000 0.484 209 Y N 2.329 122.900 120.300 0.452 0.000 2.436 209 Y HA 0.460 5.007 4.550 -0.006 0.000 0.327 209 Y C -2.933 173.274 175.900 0.513 0.000 1.138 209 Y CA -2.282 56.097 58.100 0.466 0.000 1.042 209 Y CB 2.266 40.911 38.460 0.309 0.000 1.302 209 Y HN 0.513 nan 8.280 nan 0.000 0.439 210 P HA 0.195 nan 4.420 nan 0.000 0.277 210 P C 0.000 177.245 177.300 -0.092 0.000 1.276 210 P CA 0.491 63.184 63.100 -0.679 0.000 0.788 210 P CB 0.864 32.249 31.700 -0.525 0.000 1.114 211 A N -0.671 121.888 122.820 -0.435 0.000 1.972 211 A HA -0.159 4.158 4.320 -0.006 0.000 0.219 211 A C 1.181 178.766 177.584 0.002 0.000 1.169 211 A CA 0.973 52.718 52.037 -0.485 0.000 0.635 211 A CB -1.204 17.118 19.000 -1.131 0.000 0.810 211 A HN 0.674 nan 8.150 nan 0.000 0.446 212 E N -0.178 119.977 120.200 -0.075 0.000 2.493 212 E HA 0.343 4.690 4.350 -0.006 0.000 0.255 212 E C -0.780 175.832 176.600 0.020 0.000 0.999 212 E CA 0.116 56.480 56.400 -0.060 0.000 0.934 212 E CB 0.078 29.698 29.700 -0.134 0.000 0.940 212 E HN 0.470 nan 8.360 nan 0.000 0.473 213 I N 2.911 123.472 120.570 -0.015 0.000 2.918 213 I HA 0.266 4.433 4.170 -0.006 0.000 0.301 213 I C -1.363 174.701 176.117 -0.088 0.000 1.312 213 I CA -0.445 60.811 61.300 -0.073 0.000 1.007 213 I CB 2.583 40.388 38.000 -0.325 0.000 1.281 213 I HN 0.390 nan 8.210 nan 0.000 0.440 214 T N 6.539 121.038 114.554 -0.092 0.000 2.840 214 T HA 0.615 4.962 4.350 -0.006 0.000 0.287 214 T C -1.000 173.646 174.700 -0.090 0.000 0.991 214 T CA -0.367 61.687 62.100 -0.077 0.000 0.964 214 T CB 1.254 70.088 68.868 -0.056 0.000 0.954 214 T HN 0.177 nan 8.240 nan 0.000 0.438 215 L N 3.899 125.067 121.223 -0.091 0.000 2.333 215 L HA 0.727 5.064 4.340 -0.006 0.000 0.280 215 L C 0.489 177.305 176.870 -0.089 0.000 1.004 215 L CA -0.312 54.458 54.840 -0.116 0.000 0.820 215 L CB 1.844 43.826 42.059 -0.129 0.000 1.247 215 L HN 0.859 nan 8.230 nan 0.000 0.416 216 T N -1.894 112.596 114.554 -0.106 0.000 2.909 216 T HA 0.627 4.973 4.350 -0.006 0.000 0.299 216 T C -1.121 173.552 174.700 -0.045 0.000 1.073 216 T CA -0.764 61.324 62.100 -0.020 0.000 0.999 216 T CB 0.966 69.846 68.868 0.019 0.000 1.098 216 T HN 0.304 nan 8.240 nan 0.000 0.477 217 W N 0.983 122.371 121.300 0.146 0.000 2.512 217 W HA 0.630 5.286 4.660 -0.007 0.000 0.335 217 W C 0.246 176.879 176.519 0.190 0.000 1.088 217 W CA -0.561 56.903 57.345 0.198 0.000 1.236 217 W CB 1.749 31.312 29.460 0.173 0.000 1.307 217 W HN 0.656 nan 8.180 nan 0.000 0.567 218 Q N 2.098 122.218 119.800 0.534 0.000 2.394 218 Q HA 0.498 4.834 4.340 -0.006 0.000 0.273 218 Q C -0.875 175.268 176.000 0.238 0.000 1.089 218 Q CA -1.305 54.683 55.803 0.308 0.000 0.812 218 Q CB 3.064 31.940 28.738 0.230 0.000 1.353 218 Q HN 0.367 nan 8.270 nan 0.000 0.438 219 R N 1.580 122.097 120.500 0.030 0.000 2.393 219 R HA 0.181 4.518 4.340 -0.006 0.000 0.315 219 R C -1.041 175.184 176.300 -0.125 0.000 0.952 219 R CA -0.185 55.773 56.100 -0.237 0.000 0.842 219 R CB 0.670 30.688 30.300 -0.471 0.000 1.163 219 R HN 0.651 nan 8.270 nan 0.000 0.450 220 D N 3.395 123.732 120.400 -0.106 0.000 2.811 220 D HA -0.185 4.451 4.640 -0.006 0.000 0.231 220 D C 0.678 176.977 176.300 -0.001 0.000 1.157 220 D CA 1.960 55.935 54.000 -0.041 0.000 0.716 220 D CB -1.088 39.679 40.800 -0.056 0.000 1.077 220 D HN 1.063 nan 8.370 nan 0.000 0.428 221 G N -0.547 108.274 108.800 0.035 0.000 2.143 221 G HA2 -0.339 3.617 3.960 -0.006 0.000 0.248 221 G HA3 -0.339 3.617 3.960 -0.006 0.000 0.248 221 G C -0.031 174.870 174.900 0.001 0.000 0.991 221 G CA 0.574 45.696 45.100 0.036 0.000 0.689 221 G HN 0.499 nan 8.290 nan 0.000 0.522 222 E N 0.412 120.614 120.200 0.003 0.000 2.183 222 E HA 0.443 4.790 4.350 -0.006 0.000 0.271 222 E C -0.871 175.741 176.600 0.019 0.000 0.919 222 E CA -1.032 55.366 56.400 -0.003 0.000 0.781 222 E CB 1.090 30.786 29.700 -0.008 0.000 1.140 222 E HN 0.149 nan 8.360 nan 0.000 0.402 223 D N 2.434 122.842 120.400 0.013 0.000 2.487 223 D HA -0.038 4.599 4.640 -0.006 0.000 0.243 223 D C -0.583 175.760 176.300 0.072 0.000 1.154 223 D CA 0.781 54.805 54.000 0.040 0.000 0.876 223 D CB 0.483 41.292 40.800 0.015 0.000 1.161 223 D HN 0.223 nan 8.370 nan 0.000 0.478 224 Q N 1.150 121.029 119.800 0.133 0.000 2.330 224 Q HA 0.374 4.711 4.340 -0.006 0.000 0.269 224 Q C 0.220 176.311 176.000 0.153 0.000 1.022 224 Q CA -0.500 55.386 55.803 0.138 0.000 0.796 224 Q CB 1.169 30.012 28.738 0.176 0.000 1.271 224 Q HN 0.564 nan 8.270 nan 0.000 0.450 225 T N -0.382 114.231 114.554 0.098 0.000 2.999 225 T HA 0.085 4.432 4.350 -0.006 0.000 0.247 225 T C 0.611 175.345 174.700 0.057 0.000 1.012 225 T CA -0.120 62.030 62.100 0.084 0.000 1.048 225 T CB 0.102 69.004 68.868 0.056 0.000 1.020 225 T HN 0.581 nan 8.240 nan 0.000 0.478 226 Q N 1.573 121.400 119.800 0.045 0.000 2.330 226 Q HA 0.054 4.391 4.340 -0.006 0.000 0.279 226 Q C -0.487 175.520 176.000 0.012 0.000 1.024 226 Q CA 0.582 56.400 55.803 0.025 0.000 0.900 226 Q CB -0.005 28.748 28.738 0.024 0.000 1.221 226 Q HN 0.326 nan 8.270 nan 0.000 0.396 227 D N 1.670 122.065 120.400 -0.008 0.000 2.981 227 D HA -0.146 4.490 4.640 -0.006 0.000 0.223 227 D C -0.599 175.659 176.300 -0.071 0.000 1.151 227 D CA 1.520 55.495 54.000 -0.041 0.000 0.827 227 D CB -1.513 39.254 40.800 -0.054 0.000 1.101 227 D HN 0.722 nan 8.370 nan 0.000 0.426 228 T N -2.566 111.973 114.554 -0.026 0.000 2.932 228 T HA 0.659 5.005 4.350 -0.006 0.000 0.289 228 T C -0.334 174.388 174.700 0.036 0.000 1.039 228 T CA -0.786 61.310 62.100 -0.006 0.000 1.024 228 T CB 3.385 72.299 68.868 0.077 0.000 1.090 228 T HN 0.124 nan 8.240 nan 0.000 0.496 229 E N 0.877 121.131 120.200 0.089 0.000 2.263 229 E HA 0.544 4.890 4.350 -0.006 0.000 0.268 229 E C -2.047 174.586 176.600 0.055 0.000 0.884 229 E CA -0.943 55.507 56.400 0.083 0.000 0.766 229 E CB 1.780 31.573 29.700 0.154 0.000 1.196 229 E HN 0.604 nan 8.360 nan 0.000 0.416 230 L N 6.196 127.366 121.223 -0.088 0.000 2.372 230 L HA 0.410 4.747 4.340 -0.006 0.000 0.274 230 L C -0.946 175.699 176.870 -0.375 0.000 0.988 230 L CA -0.768 53.954 54.840 -0.196 0.000 0.833 230 L CB 1.550 43.560 42.059 -0.082 0.000 1.236 230 L HN 0.433 nan 8.230 nan 0.000 0.410 231 V N 1.504 120.989 119.914 -0.716 0.000 2.834 231 V HA 0.418 4.534 4.120 -0.006 0.000 0.301 231 V C 0.457 176.330 176.094 -0.369 0.000 1.066 231 V CA -0.760 61.153 62.300 -0.645 0.000 1.052 231 V CB 1.087 32.310 31.823 -1.000 0.000 1.021 231 V HN 0.917 nan 8.190 nan 0.000 0.480 232 E N 1.806 121.860 120.200 -0.243 0.000 2.529 232 E HA 0.029 4.376 4.350 -0.006 0.000 0.259 232 E C -0.011 176.527 176.600 -0.104 0.000 0.966 232 E CA -0.080 56.236 56.400 -0.141 0.000 0.937 232 E CB 0.374 30.014 29.700 -0.100 0.000 0.923 232 E HN 0.906 nan 8.360 nan 0.000 0.468 233 T N 5.661 120.190 114.554 -0.042 0.000 2.905 233 T HA 0.012 4.358 4.350 -0.006 0.000 0.299 233 T C 0.133 174.889 174.700 0.093 0.000 1.024 233 T CA 0.363 62.498 62.100 0.059 0.000 1.151 233 T CB 0.053 68.961 68.868 0.067 0.000 0.987 233 T HN 0.458 nan 8.240 nan 0.000 0.535 234 R N 3.052 123.657 120.500 0.175 0.000 2.744 234 R HA 0.592 4.929 4.340 -0.006 0.000 0.279 234 R C -3.285 173.151 176.300 0.227 0.000 0.977 234 R CA -2.536 53.669 56.100 0.174 0.000 0.906 234 R CB 1.411 31.768 30.300 0.095 0.000 1.197 234 R HN 0.259 nan 8.270 nan 0.000 0.463 235 P HA 0.094 nan 4.420 nan 0.000 0.280 235 P C -0.046 177.160 177.300 -0.157 0.000 1.244 235 P CA -0.181 62.815 63.100 -0.173 0.000 0.784 235 P CB 1.640 33.278 31.700 -0.105 0.000 0.913 236 A N 3.128 125.792 122.820 -0.259 0.000 2.067 236 A HA 0.284 4.601 4.320 -0.006 0.000 0.217 236 A C 1.678 179.194 177.584 -0.114 0.000 1.156 236 A CA 1.420 53.377 52.037 -0.134 0.000 0.683 236 A CB -1.192 17.729 19.000 -0.131 0.000 0.808 236 A HN 0.691 nan 8.150 nan 0.000 0.455 237 G N -0.093 108.612 108.800 -0.159 0.000 2.213 237 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.226 237 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.226 237 G C 0.344 175.178 174.900 -0.110 0.000 0.992 237 G CA 0.762 45.796 45.100 -0.111 0.000 0.632 237 G HN 0.814 nan 8.290 nan 0.000 0.511 238 D N -0.103 120.218 120.400 -0.132 0.000 2.402 238 D HA 0.445 5.081 4.640 -0.006 0.000 0.216 238 D C 1.660 177.886 176.300 -0.123 0.000 1.128 238 D CA 0.506 54.443 54.000 -0.105 0.000 0.833 238 D CB -0.246 40.506 40.800 -0.079 0.000 0.971 238 D HN 1.576 nan 8.370 nan 0.000 0.503 239 G N 0.077 108.769 108.800 -0.180 0.000 2.176 239 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.232 239 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.232 239 G C 0.476 175.255 174.900 -0.202 0.000 0.986 239 G CA 0.441 45.439 45.100 -0.169 0.000 0.643 239 G HN 0.832 nan 8.290 nan 0.000 0.522 240 T N -1.612 112.762 114.554 -0.300 0.000 2.937 240 T HA 0.822 5.168 4.350 -0.006 0.000 0.283 240 T C -0.192 174.074 174.700 -0.724 0.000 1.012 240 T CA -0.835 61.105 62.100 -0.267 0.000 0.997 240 T CB 2.212 71.013 68.868 -0.111 0.000 1.136 240 T HN 0.404 nan 8.240 nan 0.000 0.551 241 F N -0.205 119.462 119.950 -0.472 0.000 2.598 241 F HA 0.634 5.158 4.527 -0.004 0.000 0.327 241 F C 0.427 175.714 175.800 -0.855 0.000 1.057 241 F CA -0.959 56.629 58.000 -0.687 0.000 0.957 241 F CB 2.290 40.842 39.000 -0.746 0.000 1.278 241 F HN 0.570 nan 8.300 nan 0.000 0.484 242 Q N 1.010 120.739 119.800 -0.119 0.000 2.423 242 Q HA 0.637 4.973 4.340 -0.006 0.000 0.278 242 Q C -1.406 174.842 176.000 0.414 0.000 1.097 242 Q CA -1.267 54.693 55.803 0.262 0.000 0.809 242 Q CB 3.704 32.627 28.738 0.307 0.000 1.391 242 Q HN 0.513 nan 8.270 nan 0.000 0.428 243 K N 1.511 122.209 120.400 0.497 0.000 2.568 243 K HA 0.505 4.821 4.320 -0.006 0.000 0.273 243 K C -1.964 174.694 176.600 0.097 0.000 0.951 243 K CA -0.627 55.772 56.287 0.188 0.000 0.854 243 K CB 1.941 34.548 32.500 0.179 0.000 1.424 243 K HN 0.743 nan 8.250 nan 0.000 0.427 244 W N 0.826 121.984 121.300 -0.236 0.000 3.083 244 W HA 0.821 5.477 4.660 -0.007 0.000 0.333 244 W C -1.905 174.464 176.519 -0.251 0.000 1.217 244 W CA -1.109 55.969 57.345 -0.444 0.000 1.170 244 W CB 1.345 30.119 29.460 -1.144 0.000 1.437 244 W HN 0.670 nan 8.180 nan 0.000 0.557 245 A N 1.426 124.415 122.820 0.282 0.000 2.374 245 A HA 0.843 5.159 4.320 -0.006 0.000 0.305 245 A C -1.271 176.712 177.584 0.666 0.000 1.053 245 A CA -0.517 51.744 52.037 0.374 0.000 0.726 245 A CB 1.240 20.361 19.000 0.202 0.000 1.229 245 A HN 1.213 nan 8.150 nan 0.000 0.431 246 A N 1.092 124.264 122.820 0.587 0.000 2.380 246 A HA 0.869 5.186 4.320 -0.006 0.000 0.315 246 A C -0.981 176.550 177.584 -0.088 0.000 1.101 246 A CA -0.683 51.517 52.037 0.272 0.000 0.771 246 A CB 1.683 20.748 19.000 0.109 0.000 1.287 246 A HN 1.997 nan 8.150 nan 0.000 0.436 247 V N 1.881 121.468 119.914 -0.546 0.000 2.709 247 V HA 0.590 4.707 4.120 -0.006 0.000 0.308 247 V C -1.072 174.684 176.094 -0.564 0.000 1.062 247 V CA -0.481 61.403 62.300 -0.693 0.000 0.901 247 V CB 2.129 33.206 31.823 -1.242 0.000 1.003 247 V HN 0.795 nan 8.190 nan 0.000 0.425 248 V N 7.081 126.760 119.914 -0.391 0.000 2.383 248 V HA 0.582 4.698 4.120 -0.006 0.000 0.275 248 V C 0.074 175.948 176.094 -0.366 0.000 1.036 248 V CA -0.157 61.941 62.300 -0.336 0.000 0.889 248 V CB 1.296 32.998 31.823 -0.201 0.000 0.985 248 V HN 0.883 nan 8.190 nan 0.000 0.459 249 V N 3.697 123.357 119.914 -0.423 0.000 2.864 249 V HA 0.781 4.897 4.120 -0.006 0.000 0.314 249 V C -2.830 173.159 176.094 -0.176 0.000 1.073 249 V CA -2.958 59.106 62.300 -0.393 0.000 0.956 249 V CB 2.120 33.486 31.823 -0.761 0.000 1.023 249 V HN 0.647 nan 8.190 nan 0.000 0.435 250 P HA 0.253 nan 4.420 nan 0.000 0.271 250 P C -0.176 177.125 177.300 0.001 0.000 1.216 250 P CA 0.216 63.314 63.100 -0.002 0.000 0.771 250 P CB 0.435 32.163 31.700 0.046 0.000 0.864 251 S N 1.947 117.647 115.700 -0.000 0.000 2.558 251 S HA 0.304 4.771 4.470 -0.006 0.000 0.291 251 S C 1.605 176.230 174.600 0.043 0.000 1.306 251 S CA 0.715 58.922 58.200 0.012 0.000 1.056 251 S CB -0.501 62.696 63.200 -0.005 0.000 0.836 251 S HN 0.954 nan 8.310 nan 0.000 0.504 252 G N 1.995 110.832 108.800 0.062 0.000 2.176 252 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.253 252 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.253 252 G C 0.317 175.277 174.900 0.100 0.000 0.979 252 G CA 0.327 45.472 45.100 0.074 0.000 0.641 252 G HN 0.680 nan 8.290 nan 0.000 0.530 253 Q N -0.571 119.302 119.800 0.123 0.000 2.159 253 Q HA 0.291 4.627 4.340 -0.006 0.000 0.217 253 Q C 1.615 177.788 176.000 0.289 0.000 0.818 253 Q CA 0.156 56.072 55.803 0.188 0.000 1.008 253 Q CB 0.420 29.284 28.738 0.211 0.000 1.148 253 Q HN 0.522 nan 8.270 nan 0.000 0.491 254 E N 0.966 121.298 120.200 0.221 0.000 2.130 254 E HA -0.215 4.131 4.350 -0.006 0.000 0.196 254 E C 1.641 178.469 176.600 0.381 0.000 0.998 254 E CA 1.105 57.657 56.400 0.254 0.000 0.806 254 E CB 0.127 29.975 29.700 0.248 0.000 0.738 254 E HN 0.177 nan 8.360 nan 0.000 0.459 255 Q N -0.059 119.922 119.800 0.302 0.000 2.436 255 Q HA -0.009 4.327 4.340 -0.006 0.000 0.209 255 Q C 1.642 177.769 176.000 0.212 0.000 0.965 255 Q CA 0.736 56.688 55.803 0.248 0.000 0.910 255 Q CB 0.034 28.873 28.738 0.168 0.000 0.980 255 Q HN 0.319 nan 8.270 nan 0.000 0.491 256 R N -0.879 119.746 120.500 0.208 0.000 2.193 256 R HA -0.014 4.323 4.340 -0.006 0.000 0.213 256 R C -0.010 176.275 176.300 -0.024 0.000 1.055 256 R CA 0.380 56.491 56.100 0.019 0.000 0.995 256 R CB 0.213 30.413 30.300 -0.166 0.000 0.893 256 R HN 0.154 nan 8.270 nan 0.000 0.459 257 Y N 0.555 120.961 120.300 0.176 0.000 2.323 257 Y HA 0.208 4.755 4.550 -0.005 0.000 0.331 257 Y C 0.584 176.709 175.900 0.374 0.000 1.092 257 Y CA -0.677 57.584 58.100 0.268 0.000 1.150 257 Y CB 1.683 40.250 38.460 0.179 0.000 1.200 257 Y HN -0.112 nan 8.280 nan 0.000 0.472 258 T N -0.654 114.219 114.554 0.532 0.000 2.893 258 T HA 0.511 4.857 4.350 -0.006 0.000 0.291 258 T C -0.937 173.768 174.700 0.008 0.000 1.028 258 T CA -0.894 61.348 62.100 0.237 0.000 0.995 258 T CB 1.237 70.131 68.868 0.043 0.000 1.051 258 T HN 0.796 nan 8.240 nan 0.000 0.470 259 c N 3.813 122.114 118.600 -0.498 0.000 2.355 259 c HA 0.676 5.242 4.570 -0.006 0.000 0.332 259 c C -0.579 173.087 174.090 -0.706 0.000 1.255 259 c CA -0.340 55.460 56.329 -0.881 0.000 1.792 259 c CB -0.435 41.360 42.510 -1.192 0.000 2.300 259 c HN 1.015 nan 8.230 nan 0.000 0.515 260 H N 3.896 122.789 119.070 -0.296 0.000 2.529 260 H HA 0.545 5.097 4.556 -0.006 0.000 0.348 260 H C -0.983 174.249 175.328 -0.160 0.000 1.079 260 H CA -0.332 55.621 56.048 -0.159 0.000 1.198 260 H CB 1.943 31.646 29.762 -0.098 0.000 1.521 260 H HN 0.523 nan 8.280 nan 0.000 0.514 261 V N 4.040 123.930 119.914 -0.039 0.000 2.444 261 V HA 0.211 4.328 4.120 -0.006 0.000 0.294 261 V C -0.300 175.776 176.094 -0.030 0.000 1.022 261 V CA -0.718 61.541 62.300 -0.069 0.000 0.850 261 V CB 1.886 33.652 31.823 -0.095 0.000 0.992 261 V HN 0.711 nan 8.190 nan 0.000 0.426 262 Q N 4.153 123.931 119.800 -0.037 0.000 2.331 262 Q HA 0.607 4.943 4.340 -0.006 0.000 0.267 262 Q C -1.012 174.996 176.000 0.013 0.000 1.006 262 Q CA -0.523 55.273 55.803 -0.013 0.000 0.818 262 Q CB 2.425 31.148 28.738 -0.025 0.000 1.276 262 Q HN 0.812 nan 8.270 nan 0.000 0.450 263 H N 1.191 120.208 119.070 -0.087 0.000 3.079 263 H HA 0.037 4.590 4.556 -0.006 0.000 0.356 263 H C -0.003 175.304 175.328 -0.035 0.000 1.221 263 H CA -0.209 55.785 56.048 -0.089 0.000 1.185 263 H CB 2.036 31.721 29.762 -0.128 0.000 1.882 263 H HN 0.891 nan 8.280 nan 0.000 0.543 264 E N 2.400 122.302 120.200 -0.498 0.000 2.147 264 E HA -0.151 4.195 4.350 -0.006 0.000 0.199 264 E C 1.432 178.011 176.600 -0.036 0.000 1.005 264 E CA 1.722 57.959 56.400 -0.272 0.000 0.810 264 E CB -0.311 29.177 29.700 -0.354 0.000 0.736 264 E HN 0.756 nan 8.360 nan 0.000 0.460 265 G N 0.178 109.087 108.800 0.183 0.000 2.848 265 G HA2 0.053 4.010 3.960 -0.006 0.000 0.208 265 G HA3 0.053 4.010 3.960 -0.006 0.000 0.208 265 G C 0.352 175.361 174.900 0.183 0.000 1.152 265 G CA -0.132 45.129 45.100 0.268 0.000 0.789 265 G HN 0.080 nan 8.290 nan 0.000 0.531 266 L N 0.554 121.863 121.223 0.143 0.000 2.316 266 L HA 0.301 4.638 4.340 -0.006 0.000 0.280 266 L C -1.475 175.426 176.870 0.051 0.000 1.006 266 L CA -1.851 53.041 54.840 0.087 0.000 0.836 266 L CB 2.358 44.464 42.059 0.078 0.000 1.221 266 L HN -0.110 nan 8.230 nan 0.000 0.418 267 P HA -0.120 nan 4.420 nan 0.000 0.216 267 P C -0.427 176.886 177.300 0.022 0.000 1.153 267 P CA 1.447 64.564 63.100 0.029 0.000 0.858 267 P CB 0.251 31.968 31.700 0.028 0.000 0.789 268 K N -1.585 118.829 120.400 0.025 0.000 2.426 268 K HA 0.455 4.771 4.320 -0.006 0.000 0.251 268 K C -2.746 173.869 176.600 0.025 0.000 0.941 268 K CA -2.342 53.958 56.287 0.022 0.000 0.808 268 K CB 1.318 33.831 32.500 0.020 0.000 1.265 268 K HN -0.244 nan 8.250 nan 0.000 0.432 269 P HA 0.045 nan 4.420 nan 0.000 0.268 269 P C -0.824 176.494 177.300 0.029 0.000 1.208 269 P CA -0.086 63.032 63.100 0.030 0.000 0.777 269 P CB 0.473 32.199 31.700 0.043 0.000 0.875 270 L N 1.573 122.802 121.223 0.010 0.000 2.334 270 L HA 0.381 4.717 4.340 -0.006 0.000 0.277 270 L C 0.480 177.318 176.870 -0.054 0.000 1.075 270 L CA -0.213 54.620 54.840 -0.012 0.000 0.804 270 L CB 1.074 43.120 42.059 -0.021 0.000 1.174 270 L HN 0.288 nan 8.230 nan 0.000 0.438 271 T N 4.137 118.648 114.554 -0.071 0.000 2.779 271 T HA 0.594 4.940 4.350 -0.006 0.000 0.280 271 T C -0.301 174.317 174.700 -0.136 0.000 0.987 271 T CA -0.415 61.579 62.100 -0.176 0.000 0.966 271 T CB 1.163 69.973 68.868 -0.097 0.000 0.933 271 T HN 0.274 nan 8.240 nan 0.000 0.442 272 L N 3.065 124.174 121.223 -0.191 0.000 2.362 272 L HA 0.696 5.033 4.340 -0.006 0.000 0.271 272 L C 0.024 176.891 176.870 -0.004 0.000 1.002 272 L CA -0.942 53.856 54.840 -0.070 0.000 0.818 272 L CB 2.363 44.390 42.059 -0.053 0.000 1.298 272 L HN 0.433 nan 8.230 nan 0.000 0.420 273 R N 1.393 121.950 120.500 0.095 0.000 2.808 273 R HA 0.320 4.657 4.340 -0.006 0.000 0.272 273 R C -0.951 175.518 176.300 0.283 0.000 0.995 273 R CA -0.572 55.649 56.100 0.202 0.000 0.917 273 R CB 2.503 32.888 30.300 0.142 0.000 1.217 273 R HN 0.665 nan 8.270 nan 0.000 0.471 274 W N 0.000 121.400 121.300 0.167 0.000 2.388 274 W HA 0.000 4.656 4.660 -0.006 0.000 0.303 274 W CA 0.000 57.430 57.345 0.141 0.000 1.226 274 W CB 0.000 29.558 29.460 0.163 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535