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 3gjf_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 TLRWEP 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 3.959 3.960 -0.001 0.000 0.244 1 G C 0.000 174.799 174.900 -0.168 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 2 S N -0.732 114.827 115.700 -0.235 0.000 2.632 2 S HA 0.729 5.198 4.470 -0.001 0.000 0.267 2 S C -0.538 173.770 174.600 -0.486 0.000 1.276 2 S CA -0.078 57.999 58.200 -0.205 0.000 0.998 2 S CB 0.817 63.954 63.200 -0.106 0.000 0.953 2 S HN 0.594 nan 8.310 nan 0.000 0.547 3 H N -0.633 118.431 119.070 -0.009 0.000 3.016 3 H HA 0.605 5.160 4.556 -0.001 0.000 0.362 3 H C -0.787 174.525 175.328 -0.025 0.000 1.233 3 H CA -0.687 55.335 56.048 -0.044 0.000 1.124 3 H CB 1.767 31.442 29.762 -0.145 0.000 1.850 3 H HN 0.652 nan 8.280 nan 0.000 0.549 4 S N 1.199 116.981 115.700 0.137 0.000 2.564 4 S HA 0.602 5.072 4.470 -0.001 0.000 0.274 4 S C -1.019 173.661 174.600 0.134 0.000 1.124 4 S CA -1.003 57.263 58.200 0.110 0.000 0.869 4 S CB 2.019 65.259 63.200 0.068 0.000 1.105 4 S HN 0.623 nan 8.310 nan 0.000 0.472 5 M N 2.214 121.907 119.600 0.154 0.000 2.321 5 M HA 0.613 5.092 4.480 -0.001 0.000 0.315 5 M C -1.423 174.965 176.300 0.147 0.000 1.052 5 M CA -0.374 55.041 55.300 0.193 0.000 0.936 5 M CB 1.481 34.235 32.600 0.256 0.000 1.639 5 M HN 0.871 nan 8.290 nan 0.000 0.433 6 R N 3.664 124.199 120.500 0.059 0.000 2.651 6 R HA 0.452 4.792 4.340 -0.001 0.000 0.278 6 R C -2.097 173.970 176.300 -0.389 0.000 1.010 6 R CA -0.771 55.228 56.100 -0.169 0.000 0.896 6 R CB 2.007 32.103 30.300 -0.340 0.000 1.211 6 R HN 0.643 nan 8.270 nan 0.000 0.456 7 Y N 1.400 121.393 120.300 -0.511 0.000 2.364 7 Y HA 0.481 5.030 4.550 -0.001 0.000 0.340 7 Y C -0.498 174.775 175.900 -1.045 0.000 0.975 7 Y CA -0.622 57.056 58.100 -0.703 0.000 1.089 7 Y CB 1.533 39.544 38.460 -0.748 0.000 1.192 7 Y HN 0.394 nan 8.280 nan 0.000 0.454 8 F N 3.583 123.185 119.950 -0.581 0.000 2.507 8 F HA 0.596 5.122 4.527 -0.001 0.000 0.325 8 F C -1.161 174.200 175.800 -0.731 0.000 1.116 8 F CA -1.104 56.633 58.000 -0.439 0.000 0.930 8 F CB 1.141 40.002 39.000 -0.233 0.000 1.146 8 F HN 0.205 nan 8.300 nan 0.000 0.447 9 F N 0.727 120.678 119.950 0.001 0.000 2.518 9 F HA 0.615 5.141 4.527 -0.001 0.000 0.323 9 F C -0.148 175.510 175.800 -0.238 0.000 1.129 9 F CA -0.902 56.970 58.000 -0.214 0.000 0.920 9 F CB 2.256 41.176 39.000 -0.132 0.000 1.160 9 F HN 0.228 nan 8.300 nan 0.000 0.440 10 T N 1.211 115.647 114.554 -0.196 0.000 2.824 10 T HA 0.506 4.856 4.350 -0.001 0.000 0.282 10 T C -0.806 173.833 174.700 -0.102 0.000 0.993 10 T CA -0.859 61.168 62.100 -0.122 0.000 0.967 10 T CB 1.598 70.409 68.868 -0.096 0.000 0.960 10 T HN 0.536 nan 8.240 nan 0.000 0.441 11 S N 2.727 118.446 115.700 0.031 0.000 2.707 11 S HA 0.628 5.097 4.470 -0.001 0.000 0.303 11 S C -1.053 173.637 174.600 0.151 0.000 1.132 11 S CA -0.552 57.763 58.200 0.191 0.000 1.046 11 S CB 0.508 63.874 63.200 0.277 0.000 1.004 11 S HN 0.474 nan 8.310 nan 0.000 0.483 12 V N 5.144 125.140 119.914 0.136 0.000 2.407 12 V HA 0.501 4.620 4.120 -0.001 0.000 0.291 12 V C 0.336 176.496 176.094 0.109 0.000 1.018 12 V CA -0.824 61.534 62.300 0.097 0.000 0.842 12 V CB 1.530 33.381 31.823 0.045 0.000 0.996 12 V HN 1.002 nan 8.190 nan 0.000 0.426 13 S N 5.375 121.149 115.700 0.123 0.000 2.564 13 S HA 0.478 4.947 4.470 -0.001 0.000 0.278 13 S C -0.003 174.642 174.600 0.074 0.000 1.333 13 S CA -0.555 57.715 58.200 0.118 0.000 1.048 13 S CB 0.578 63.874 63.200 0.160 0.000 0.900 13 S HN 0.706 nan 8.310 nan 0.000 0.505 14 R N 2.341 122.880 120.500 0.065 0.000 2.494 14 R HA 0.337 4.676 4.340 -0.001 0.000 0.284 14 R C -2.971 173.353 176.300 0.041 0.000 1.525 14 R CA -1.704 54.421 56.100 0.042 0.000 1.460 14 R CB 1.071 31.393 30.300 0.036 0.000 1.134 14 R HN 0.483 nan 8.270 nan 0.000 0.592 15 P HA 0.097 nan 4.420 nan 0.000 0.271 15 P C 0.878 178.194 177.300 0.026 0.000 1.216 15 P CA 0.584 63.708 63.100 0.040 0.000 0.771 15 P CB 1.264 32.992 31.700 0.046 0.000 0.864 16 G N 2.224 111.039 108.800 0.025 0.000 3.206 16 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.217 16 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.217 16 G C 0.696 175.606 174.900 0.017 0.000 1.350 16 G CA -0.218 44.892 45.100 0.018 0.000 0.836 16 G HN 0.656 nan 8.290 nan 0.000 0.548 17 R N 1.325 121.836 120.500 0.018 0.000 2.919 17 R HA 0.433 4.773 4.340 -0.001 0.000 0.284 17 R C 1.450 177.765 176.300 0.025 0.000 1.104 17 R CA 1.469 57.580 56.100 0.019 0.000 1.207 17 R CB -0.082 30.229 30.300 0.018 0.000 1.162 17 R HN 1.666 nan 8.270 nan 0.000 0.561 18 G N 0.402 109.218 108.800 0.027 0.000 2.200 18 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.145 18 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.145 18 G C -0.578 174.344 174.900 0.036 0.000 1.021 18 G CA 0.033 45.148 45.100 0.026 0.000 0.720 18 G HN 0.710 nan 8.290 nan 0.000 0.494 19 E N -0.262 119.964 120.200 0.043 0.000 7.677 19 E HA -0.092 4.258 4.350 -0.001 0.000 0.462 19 E C -2.371 174.272 176.600 0.072 0.000 0.444 19 E CA 0.815 57.248 56.400 0.055 0.000 0.787 19 E CB -0.242 29.490 29.700 0.055 0.000 0.972 19 E HN 0.353 nan 8.360 nan 0.000 0.265 20 P HA 0.107 nan 4.420 nan 0.000 0.272 20 P C -0.579 176.806 177.300 0.142 0.000 1.223 20 P CA -0.199 62.970 63.100 0.116 0.000 0.784 20 P CB 0.596 32.382 31.700 0.142 0.000 0.923 21 R N 2.022 122.599 120.500 0.128 0.000 2.491 21 R HA 0.326 4.665 4.340 -0.001 0.000 0.283 21 R C -1.217 175.226 176.300 0.239 0.000 1.072 21 R CA 0.128 56.309 56.100 0.134 0.000 1.048 21 R CB -0.704 29.635 30.300 0.066 0.000 0.983 21 R HN 0.427 nan 8.270 nan 0.000 0.450 22 F N 5.817 125.822 119.950 0.092 0.000 2.539 22 F HA 0.510 5.037 4.527 -0.001 0.000 0.328 22 F C -1.250 174.645 175.800 0.158 0.000 1.148 22 F CA -0.936 57.150 58.000 0.143 0.000 0.940 22 F CB 0.973 40.106 39.000 0.222 0.000 1.194 22 F HN 0.413 nan 8.300 nan 0.000 0.438 23 I N 5.606 125.916 120.570 -0.432 0.000 2.436 23 I HA 0.693 4.862 4.170 -0.001 0.000 0.289 23 I C -0.602 175.201 176.117 -0.524 0.000 1.010 23 I CA -0.787 60.311 61.300 -0.337 0.000 1.098 23 I CB 1.864 39.749 38.000 -0.192 0.000 1.266 23 I HN 0.715 nan 8.210 nan 0.000 0.434 24 A N 6.407 129.043 122.820 -0.306 0.000 2.343 24 A HA 0.877 5.197 4.320 -0.001 0.000 0.316 24 A C -0.739 176.727 177.584 -0.196 0.000 1.104 24 A CA -0.573 51.281 52.037 -0.305 0.000 0.768 24 A CB 1.553 20.529 19.000 -0.041 0.000 1.213 24 A HN 0.611 nan 8.150 nan 0.000 0.456 25 V N -0.132 119.644 119.914 -0.230 0.000 2.789 25 V HA 0.981 5.101 4.120 -0.001 0.000 0.311 25 V C 0.074 176.085 176.094 -0.139 0.000 1.073 25 V CA -0.093 62.112 62.300 -0.158 0.000 0.921 25 V CB 1.493 33.259 31.823 -0.095 0.000 1.009 25 V HN 1.421 nan 8.190 nan 0.000 0.426 26 G N 2.095 110.653 108.800 -0.403 0.000 2.416 26 G HA2 0.698 4.658 3.960 -0.001 0.000 0.329 26 G HA3 0.698 4.658 3.960 -0.001 0.000 0.329 26 G C -1.946 172.675 174.900 -0.465 0.000 1.173 26 G CA -0.654 44.022 45.100 -0.706 0.000 0.929 26 G HN 0.706 nan 8.290 nan 0.000 0.475 27 Y N 0.267 120.583 120.300 0.027 0.000 2.462 27 Y HA 0.492 5.041 4.550 -0.001 0.000 0.346 27 Y C -0.137 176.019 175.900 0.427 0.000 0.976 27 Y CA -0.708 57.588 58.100 0.327 0.000 1.044 27 Y CB 2.904 41.529 38.460 0.274 0.000 1.230 27 Y HN 0.363 nan 8.280 nan 0.000 0.455 28 V N 4.678 124.926 119.914 0.557 0.000 2.357 28 V HA 0.271 4.390 4.120 -0.001 0.000 0.284 28 V C -0.162 176.138 176.094 0.343 0.000 1.018 28 V CA -0.748 61.737 62.300 0.307 0.000 0.841 28 V CB 0.841 32.711 31.823 0.078 0.000 0.991 28 V HN 0.982 nan 8.190 nan 0.000 0.437 29 D N 3.371 123.937 120.400 0.276 0.000 3.740 29 D HA -0.243 4.396 4.640 -0.001 0.000 0.147 29 D C 0.507 176.991 176.300 0.307 0.000 0.885 29 D CA 1.889 56.033 54.000 0.240 0.000 1.051 29 D CB -0.277 40.674 40.800 0.252 0.000 0.480 29 D HN 0.726 nan 8.370 nan 0.000 0.469 30 D N 0.783 121.387 120.400 0.340 0.000 2.427 30 D HA 0.137 4.777 4.640 -0.001 0.000 0.224 30 D C -0.238 176.463 176.300 0.669 0.000 1.157 30 D CA 0.386 54.635 54.000 0.416 0.000 0.828 30 D CB 0.235 41.163 40.800 0.213 0.000 0.974 30 D HN 0.035 nan 8.370 nan 0.000 0.498 31 T N 1.039 115.964 114.554 0.618 0.000 2.833 31 T HA 0.144 4.493 4.350 -0.001 0.000 0.297 31 T C -0.021 174.821 174.700 0.236 0.000 1.015 31 T CA -0.534 61.835 62.100 0.447 0.000 0.963 31 T CB 2.414 71.547 68.868 0.442 0.000 0.955 31 T HN -0.019 nan 8.240 nan 0.000 0.449 32 Q N 2.507 122.191 119.800 -0.193 0.000 2.352 32 Q HA 0.277 4.616 4.340 -0.001 0.000 0.260 32 Q C -0.096 175.799 176.000 -0.175 0.000 0.976 32 Q CA 0.034 55.452 55.803 -0.641 0.000 0.881 32 Q CB 0.350 28.608 28.738 -0.799 0.000 1.235 32 Q HN 0.826 nan 8.270 nan 0.000 0.419 33 F N 2.082 121.823 119.950 -0.348 0.000 2.856 33 F HA 0.308 4.835 4.527 -0.001 0.000 0.338 33 F C -0.617 175.030 175.800 -0.255 0.000 1.005 33 F CA -0.360 57.408 58.000 -0.388 0.000 1.155 33 F CB 0.385 39.048 39.000 -0.562 0.000 1.010 33 F HN 0.193 nan 8.300 nan 0.000 0.587 34 V N 0.483 119.948 119.914 -0.748 0.000 3.114 34 V HA 0.834 4.954 4.120 -0.001 0.000 0.308 34 V C -0.868 175.062 176.094 -0.274 0.000 1.168 34 V CA -1.162 60.919 62.300 -0.365 0.000 1.015 34 V CB 1.885 33.532 31.823 -0.293 0.000 1.050 34 V HN 0.598 nan 8.190 nan 0.000 0.433 35 R N 1.713 122.161 120.500 -0.087 0.000 2.739 35 R HA 0.868 5.207 4.340 -0.001 0.000 0.271 35 R C -2.234 174.129 176.300 0.105 0.000 1.010 35 R CA -0.665 55.406 56.100 -0.049 0.000 0.897 35 R CB 2.292 32.532 30.300 -0.100 0.000 1.236 35 R HN 0.909 nan 8.270 nan 0.000 0.466 36 F N 1.317 121.236 119.950 -0.053 0.000 2.596 36 F HA 0.458 4.985 4.527 -0.001 0.000 0.311 36 F C -1.870 173.923 175.800 -0.012 0.000 1.116 36 F CA -0.619 57.387 58.000 0.009 0.000 0.957 36 F CB 2.476 41.529 39.000 0.089 0.000 1.250 36 F HN 0.739 nan 8.300 nan 0.000 0.444 37 D N 2.533 122.492 120.400 -0.736 0.000 2.788 37 D HA 0.206 4.845 4.640 -0.001 0.000 0.247 37 D C 0.556 176.438 176.300 -0.696 0.000 1.236 37 D CA 0.086 53.796 54.000 -0.484 0.000 0.898 37 D CB 2.159 42.795 40.800 -0.274 0.000 1.401 37 D HN 0.531 nan 8.370 nan 0.000 0.549 38 S N 2.702 118.217 115.700 -0.308 0.000 2.402 38 S HA -0.217 4.253 4.470 -0.001 0.000 0.233 38 S C 0.996 175.536 174.600 -0.100 0.000 1.030 38 S CA 1.141 59.294 58.200 -0.079 0.000 1.003 38 S CB -0.014 63.306 63.200 0.200 0.000 0.813 38 S HN 0.447 nan 8.310 nan 0.000 0.477 39 D N 1.983 122.319 120.400 -0.107 0.000 2.348 39 D HA 0.435 5.075 4.640 -0.001 0.000 0.211 39 D C 0.800 177.039 176.300 -0.101 0.000 0.998 39 D CA 0.641 54.597 54.000 -0.073 0.000 0.873 39 D CB -0.057 40.713 40.800 -0.050 0.000 0.925 39 D HN 0.618 nan 8.370 nan 0.000 0.524 40 A N 0.336 123.057 122.820 -0.165 0.000 2.386 40 A HA 0.531 4.851 4.320 -0.001 0.000 0.248 40 A C 1.509 179.021 177.584 -0.120 0.000 1.082 40 A CA 0.280 52.226 52.037 -0.153 0.000 0.789 40 A CB 0.688 19.568 19.000 -0.201 0.000 1.025 40 A HN 0.123 nan 8.150 nan 0.000 0.490 41 A N 0.922 123.691 122.820 -0.085 0.000 1.968 41 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 41 A C 2.384 179.942 177.584 -0.043 0.000 1.169 41 A CA 2.092 54.097 52.037 -0.054 0.000 0.638 41 A CB -1.006 17.968 19.000 -0.044 0.000 0.812 41 A HN 1.606 nan 8.150 nan 0.000 0.446 42 S N -1.663 114.003 115.700 -0.056 0.000 2.383 42 S HA -0.184 4.285 4.470 -0.001 0.000 0.227 42 S C 0.935 175.549 174.600 0.023 0.000 1.026 42 S CA 1.211 59.396 58.200 -0.025 0.000 0.981 42 S CB -0.328 62.849 63.200 -0.037 0.000 0.818 42 S HN 0.532 nan 8.310 nan 0.000 0.472 43 Q N 0.392 120.198 119.800 0.011 0.000 2.475 43 Q HA -0.137 4.202 4.340 -0.001 0.000 0.280 43 Q C -0.501 175.705 176.000 0.343 0.000 1.234 43 Q CA 0.984 56.890 55.803 0.172 0.000 0.873 43 Q CB -1.649 27.187 28.738 0.162 0.000 1.256 43 Q HN 0.746 nan 8.270 nan 0.000 0.475 44 R N -0.517 120.146 120.500 0.272 0.000 2.854 44 R HA 0.575 4.915 4.340 -0.001 0.000 0.271 44 R C 0.163 176.717 176.300 0.424 0.000 0.994 44 R CA -1.292 54.987 56.100 0.299 0.000 0.945 44 R CB 0.962 31.349 30.300 0.145 0.000 1.194 44 R HN 0.086 nan 8.270 nan 0.000 0.476 45 M N 1.999 121.839 119.600 0.399 0.000 2.238 45 M HA 0.043 4.523 4.480 -0.001 0.000 0.350 45 M C -0.695 175.800 176.300 0.325 0.000 1.321 45 M CA 1.133 56.669 55.300 0.394 0.000 1.097 45 M CB 0.310 33.104 32.600 0.322 0.000 1.713 45 M HN 0.367 nan 8.290 nan 0.000 0.455 46 E N 6.860 127.175 120.200 0.192 0.000 2.212 46 E HA 0.475 4.825 4.350 -0.001 0.000 0.268 46 E C -2.483 174.109 176.600 -0.012 0.000 0.902 46 E CA -2.145 54.231 56.400 -0.041 0.000 0.779 46 E CB 1.079 30.730 29.700 -0.082 0.000 1.172 46 E HN 0.475 nan 8.360 nan 0.000 0.409 47 P HA 0.073 nan 4.420 nan 0.000 0.271 47 P C -0.162 177.069 177.300 -0.116 0.000 1.216 47 P CA -0.187 62.886 63.100 -0.044 0.000 0.776 47 P CB 0.880 32.461 31.700 -0.197 0.000 0.881 48 R N 0.873 121.293 120.500 -0.133 0.000 2.549 48 R HA 0.501 4.841 4.340 -0.001 0.000 0.344 48 R C 0.020 176.200 176.300 -0.201 0.000 0.979 48 R CA -0.253 55.745 56.100 -0.170 0.000 1.140 48 R CB 0.791 30.977 30.300 -0.191 0.000 1.377 48 R HN 0.560 nan 8.270 nan 0.000 0.541 49 A N 0.651 123.295 122.820 -0.293 0.000 2.515 49 A HA 0.615 4.934 4.320 -0.001 0.000 0.298 49 A C -2.316 175.001 177.584 -0.446 0.000 1.059 49 A CA -1.192 50.597 52.037 -0.414 0.000 0.698 49 A CB 1.953 20.512 19.000 -0.734 0.000 1.289 49 A HN -0.185 nan 8.150 nan 0.000 0.404 50 P HA -0.115 nan 4.420 nan 0.000 0.217 50 P C 1.412 178.674 177.300 -0.063 0.000 1.150 50 P CA 1.498 64.532 63.100 -0.111 0.000 0.832 50 P CB -0.061 31.643 31.700 0.007 0.000 0.787 51 W N -0.680 120.640 121.300 0.033 0.000 2.465 51 W HA 0.013 4.672 4.660 -0.001 0.000 0.268 51 W C 1.423 177.974 176.519 0.054 0.000 1.242 51 W CA 0.080 57.443 57.345 0.030 0.000 1.248 51 W CB -1.560 27.898 29.460 -0.002 0.000 1.118 51 W HN -0.077 nan 8.180 nan 0.000 0.587 52 I N 1.963 122.352 120.570 -0.302 0.000 2.761 52 I HA -0.144 4.026 4.170 -0.001 0.000 0.261 52 I C 2.164 178.420 176.117 0.232 0.000 1.198 52 I CA 1.388 62.626 61.300 -0.104 0.000 1.482 52 I CB -0.319 37.508 38.000 -0.288 0.000 1.100 52 I HN -0.110 nan 8.210 nan 0.000 0.445 53 E N -0.104 120.200 120.200 0.174 0.000 2.333 53 E HA -0.252 4.098 4.350 -0.001 0.000 0.198 53 E C 1.920 178.664 176.600 0.241 0.000 1.007 53 E CA 0.761 57.291 56.400 0.216 0.000 0.845 53 E CB -0.106 29.621 29.700 0.045 0.000 0.766 53 E HN 0.651 nan 8.360 nan 0.000 0.507 54 Q N 0.742 120.661 119.800 0.199 0.000 2.226 54 Q HA -0.088 4.252 4.340 -0.001 0.000 0.204 54 Q C 0.282 176.393 176.000 0.184 0.000 0.975 54 Q CA 0.591 56.497 55.803 0.172 0.000 0.866 54 Q CB 0.076 28.907 28.738 0.154 0.000 0.915 54 Q HN 0.180 nan 8.270 nan 0.000 0.440 55 E N 1.062 121.376 120.200 0.190 0.000 2.414 55 E HA 0.103 4.453 4.350 -0.001 0.000 0.263 55 E C 0.254 177.042 176.600 0.314 0.000 1.000 55 E CA 0.243 56.691 56.400 0.080 0.000 0.914 55 E CB 0.669 30.074 29.700 -0.491 0.000 0.948 55 E HN 0.235 nan 8.360 nan 0.000 0.444 56 G N 2.816 111.768 108.800 0.254 0.000 2.563 56 G HA2 0.199 4.159 3.960 -0.001 0.000 0.283 56 G HA3 0.199 4.159 3.960 -0.001 0.000 0.283 56 G C -1.663 173.477 174.900 0.400 0.000 1.309 56 G CA -0.922 44.356 45.100 0.297 0.000 1.022 56 G HN 0.294 nan 8.290 nan 0.000 0.501 57 P HA -0.005 nan 4.420 nan 0.000 0.221 57 P C 1.381 178.845 177.300 0.273 0.000 1.150 57 P CA 1.224 64.523 63.100 0.331 0.000 0.800 57 P CB 0.136 31.961 31.700 0.209 0.000 0.787 58 E N -1.106 119.224 120.200 0.218 0.000 2.085 58 E HA -0.279 4.070 4.350 -0.001 0.000 0.194 58 E C 1.950 178.642 176.600 0.154 0.000 0.994 58 E CA 1.129 57.630 56.400 0.169 0.000 0.801 58 E CB -1.476 28.320 29.700 0.161 0.000 0.743 58 E HN 0.280 nan 8.360 nan 0.000 0.453 59 Y N 0.261 120.583 120.300 0.037 0.000 2.114 59 Y HA -0.203 4.347 4.550 -0.001 0.000 0.284 59 Y C 1.740 177.525 175.900 -0.192 0.000 1.143 59 Y CA 1.658 59.681 58.100 -0.128 0.000 1.135 59 Y CB -0.392 37.919 38.460 -0.248 0.000 0.980 59 Y HN 0.031 nan 8.280 nan 0.000 0.499 60 W N 0.993 122.391 121.300 0.163 0.000 2.381 60 W HA -0.163 4.497 4.660 -0.001 0.000 0.301 60 W C 2.204 178.706 176.519 -0.028 0.000 1.205 60 W CA 1.160 58.535 57.345 0.050 0.000 1.285 60 W CB -0.416 29.131 29.460 0.145 0.000 1.133 60 W HN 0.081 nan 8.180 nan 0.000 0.521 61 D N -0.404 120.114 120.400 0.198 0.000 2.104 61 D HA -0.154 4.486 4.640 -0.001 0.000 0.194 61 D C 2.372 178.674 176.300 0.004 0.000 0.994 61 D CA 1.916 55.976 54.000 0.100 0.000 0.830 61 D CB -1.223 39.638 40.800 0.101 0.000 0.959 61 D HN 0.227 nan 8.370 nan 0.000 0.452 62 G N 1.216 109.983 108.800 -0.054 0.000 2.459 62 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.217 62 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.217 62 G C 1.492 176.274 174.900 -0.198 0.000 1.183 62 G CA 0.620 45.649 45.100 -0.118 0.000 0.776 62 G HN 0.166 nan 8.290 nan 0.000 0.552 63 E N 0.411 120.402 120.200 -0.348 0.000 2.153 63 E HA -0.081 4.269 4.350 -0.001 0.000 0.194 63 E C 2.721 179.211 176.600 -0.183 0.000 0.988 63 E CA 1.284 57.472 56.400 -0.353 0.000 0.811 63 E CB -0.721 28.633 29.700 -0.577 0.000 0.746 63 E HN 0.353 nan 8.360 nan 0.000 0.466 64 T N 1.227 115.732 114.554 -0.082 0.000 2.777 64 T HA -0.090 4.259 4.350 -0.001 0.000 0.266 64 T C 1.971 176.609 174.700 -0.102 0.000 1.040 64 T CA 1.072 63.147 62.100 -0.042 0.000 1.141 64 T CB -0.083 68.829 68.868 0.074 0.000 0.868 64 T HN 0.138 nan 8.240 nan 0.000 0.444 65 R N 0.977 121.433 120.500 -0.073 0.000 2.091 65 R HA -0.020 4.319 4.340 -0.001 0.000 0.238 65 R C 2.564 178.810 176.300 -0.090 0.000 1.136 65 R CA 1.274 57.332 56.100 -0.070 0.000 0.959 65 R CB -0.116 30.157 30.300 -0.045 0.000 0.856 65 R HN 0.351 nan 8.270 nan 0.000 0.437 66 K N 0.047 120.388 120.400 -0.098 0.000 2.062 66 K HA -0.068 4.251 4.320 -0.001 0.000 0.205 66 K C 2.063 178.648 176.600 -0.024 0.000 1.051 66 K CA 1.019 57.279 56.287 -0.046 0.000 0.941 66 K CB -0.230 32.229 32.500 -0.068 0.000 0.719 66 K HN 0.015 nan 8.250 nan 0.000 0.440 67 V N 1.934 121.729 119.914 -0.198 0.000 2.626 67 V HA -0.224 3.895 4.120 -0.001 0.000 0.252 67 V C 1.710 177.619 176.094 -0.309 0.000 1.067 67 V CA 1.732 63.868 62.300 -0.273 0.000 1.081 67 V CB -0.203 31.419 31.823 -0.336 0.000 0.686 67 V HN 0.255 nan 8.190 nan 0.000 0.468 68 K N -0.112 120.089 120.400 -0.331 0.000 2.155 68 K HA 0.015 4.334 4.320 -0.001 0.000 0.203 68 K C 2.242 178.736 176.600 -0.177 0.000 1.052 68 K CA 1.164 57.284 56.287 -0.278 0.000 0.948 68 K CB -0.327 32.066 32.500 -0.179 0.000 0.728 68 K HN 0.533 nan 8.250 nan 0.000 0.448 69 A N 1.139 123.897 122.820 -0.104 0.000 1.902 69 A HA -0.202 4.118 4.320 -0.001 0.000 0.217 69 A C 1.653 179.167 177.584 -0.116 0.000 1.181 69 A CA 1.581 53.562 52.037 -0.095 0.000 0.623 69 A CB -0.673 18.282 19.000 -0.075 0.000 0.818 69 A HN 0.265 nan 8.150 nan 0.000 0.443 70 H N -0.828 118.103 119.070 -0.232 0.000 2.357 70 H HA -0.056 4.500 4.556 -0.001 0.000 0.301 70 H C 2.629 177.714 175.328 -0.406 0.000 1.082 70 H CA 1.504 57.416 56.048 -0.226 0.000 1.342 70 H CB -0.341 29.322 29.762 -0.164 0.000 1.389 70 H HN 0.507 nan 8.280 nan 0.000 0.511 71 S N -0.175 115.134 115.700 -0.652 0.000 2.359 71 S HA -0.219 4.250 4.470 -0.001 0.000 0.224 71 S C 2.086 176.412 174.600 -0.456 0.000 1.035 71 S CA 1.310 58.819 58.200 -1.150 0.000 1.018 71 S CB -0.056 62.692 63.200 -0.752 0.000 0.876 71 S HN 0.375 nan 8.310 nan 0.000 0.448 72 Q N 0.236 119.875 119.800 -0.269 0.000 2.084 72 Q HA -0.066 4.273 4.340 -0.001 0.000 0.202 72 Q C 2.405 178.323 176.000 -0.136 0.000 0.978 72 Q CA 1.801 57.511 55.803 -0.154 0.000 0.844 72 Q CB -1.208 27.459 28.738 -0.120 0.000 0.898 72 Q HN 0.594 nan 8.270 nan 0.000 0.426 73 T N 0.727 115.179 114.554 -0.171 0.000 2.684 73 T HA -0.162 4.187 4.350 -0.001 0.000 0.267 73 T C 1.641 176.238 174.700 -0.173 0.000 1.036 73 T CA 1.291 63.279 62.100 -0.187 0.000 1.148 73 T CB -0.299 68.412 68.868 -0.262 0.000 0.863 73 T HN 0.373 nan 8.240 nan 0.000 0.436 74 H N 0.495 119.514 119.070 -0.086 0.000 2.421 74 H HA 0.021 4.577 4.556 -0.001 0.000 0.298 74 H C 2.643 177.980 175.328 0.016 0.000 1.087 74 H CA 1.539 57.600 56.048 0.022 0.000 1.330 74 H CB -0.075 29.730 29.762 0.072 0.000 1.388 74 H HN 0.130 nan 8.280 nan 0.000 0.526 75 R N 1.150 121.680 120.500 0.050 0.000 2.094 75 R HA -0.116 4.224 4.340 -0.001 0.000 0.239 75 R C 2.283 178.590 176.300 0.011 0.000 1.137 75 R CA 1.677 57.797 56.100 0.033 0.000 0.943 75 R CB -0.965 29.329 30.300 -0.010 0.000 0.850 75 R HN 0.069 nan 8.270 nan 0.000 0.433 76 V N 1.220 121.117 119.914 -0.028 0.000 2.358 76 V HA -0.197 3.922 4.120 -0.001 0.000 0.246 76 V C 1.683 177.736 176.094 -0.068 0.000 1.047 76 V CA 2.158 64.427 62.300 -0.051 0.000 1.035 76 V CB -0.625 31.157 31.823 -0.067 0.000 0.658 76 V HN 0.357 nan 8.190 nan 0.000 0.452 77 D N 0.270 120.637 120.400 -0.054 0.000 2.123 77 D HA -0.167 4.473 4.640 -0.001 0.000 0.196 77 D C 2.127 178.379 176.300 -0.080 0.000 0.992 77 D CA 1.229 55.188 54.000 -0.069 0.000 0.833 77 D CB -0.328 40.495 40.800 0.039 0.000 0.954 77 D HN 0.333 nan 8.370 nan 0.000 0.455 78 L N 0.416 121.653 121.223 0.022 0.000 2.042 78 L HA -0.136 4.204 4.340 -0.001 0.000 0.210 78 L C 2.525 179.369 176.870 -0.044 0.000 1.076 78 L CA 1.547 56.416 54.840 0.047 0.000 0.749 78 L CB -0.618 41.517 42.059 0.127 0.000 0.893 78 L HN 0.113 nan 8.230 nan 0.000 0.432 79 G N -1.268 107.493 108.800 -0.065 0.000 2.404 79 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.215 79 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.215 79 G C 1.543 176.324 174.900 -0.198 0.000 1.174 79 G CA 1.083 46.126 45.100 -0.095 0.000 0.780 79 G HN 0.268 nan 8.290 nan 0.000 0.537 80 T N 1.540 115.925 114.554 -0.280 0.000 2.665 80 T HA -0.122 4.228 4.350 -0.001 0.000 0.268 80 T C 2.415 176.633 174.700 -0.804 0.000 1.035 80 T CA 1.220 63.005 62.100 -0.524 0.000 1.151 80 T CB -0.268 68.289 68.868 -0.519 0.000 0.862 80 T HN 0.129 nan 8.240 nan 0.000 0.438 81 L N 0.189 121.031 121.223 -0.635 0.000 2.093 81 L HA -0.008 4.331 4.340 -0.001 0.000 0.208 81 L C 2.893 179.588 176.870 -0.293 0.000 1.085 81 L CA 1.097 55.568 54.840 -0.615 0.000 0.755 81 L CB -0.420 41.072 42.059 -0.944 0.000 0.904 81 L HN 0.129 nan 8.230 nan 0.000 0.435 82 R N 0.154 120.524 120.500 -0.216 0.000 2.105 82 R HA -0.157 4.183 4.340 -0.001 0.000 0.239 82 R C 2.192 178.467 176.300 -0.042 0.000 1.135 82 R CA 1.502 57.548 56.100 -0.089 0.000 0.967 82 R CB -0.448 29.804 30.300 -0.080 0.000 0.861 82 R HN 0.433 nan 8.270 nan 0.000 0.442 83 G N -0.217 108.514 108.800 -0.116 0.000 2.421 83 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.216 83 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.216 83 G C 0.998 175.920 174.900 0.038 0.000 1.171 83 G CA 0.522 45.585 45.100 -0.062 0.000 0.775 83 G HN 0.287 nan 8.290 nan 0.000 0.543 84 Y N -0.157 120.066 120.300 -0.128 0.000 2.207 84 Y HA -0.029 4.520 4.550 -0.001 0.000 0.287 84 Y C 1.847 177.560 175.900 -0.312 0.000 1.156 84 Y CA -0.020 57.932 58.100 -0.247 0.000 1.182 84 Y CB -0.800 37.444 38.460 -0.359 0.000 0.979 84 Y HN 0.316 nan 8.280 nan 0.000 0.521 85 Y N 0.890 121.260 120.300 0.117 0.000 2.583 85 Y HA 0.156 4.705 4.550 -0.001 0.000 0.294 85 Y C 0.238 176.179 175.900 0.068 0.000 1.170 85 Y CA -0.832 57.331 58.100 0.106 0.000 1.265 85 Y CB -0.910 37.642 38.460 0.154 0.000 1.119 85 Y HN 0.163 nan 8.280 nan 0.000 0.522 86 N N 1.265 120.044 118.700 0.132 0.000 2.689 86 N HA -0.266 4.473 4.740 -0.001 0.000 0.263 86 N C -0.622 174.947 175.510 0.098 0.000 0.987 86 N CA 0.690 53.794 53.050 0.090 0.000 0.782 86 N CB -1.096 37.432 38.487 0.069 0.000 0.903 86 N HN 0.579 nan 8.380 nan 0.000 0.547 87 Q N -0.089 119.763 119.800 0.086 0.000 2.257 87 Q HA 0.431 4.770 4.340 -0.001 0.000 0.262 87 Q C 0.153 176.189 176.000 0.060 0.000 0.997 87 Q CA -0.616 55.230 55.803 0.073 0.000 0.873 87 Q CB 1.648 30.385 28.738 -0.002 0.000 1.312 87 Q HN 0.338 nan 8.270 nan 0.000 0.450 88 S N 0.500 116.253 115.700 0.088 0.000 2.579 88 S HA -0.022 4.447 4.470 -0.001 0.000 0.275 88 S C 0.719 175.372 174.600 0.088 0.000 1.345 88 S CA -0.060 58.188 58.200 0.080 0.000 1.031 88 S CB 0.623 63.874 63.200 0.084 0.000 0.892 88 S HN 0.668 nan 8.310 nan 0.000 0.529 89 E N 1.684 121.923 120.200 0.066 0.000 2.409 89 E HA 0.004 4.353 4.350 -0.001 0.000 0.198 89 E C 0.310 176.958 176.600 0.081 0.000 1.024 89 E CA 0.565 57.005 56.400 0.066 0.000 0.861 89 E CB 0.061 29.786 29.700 0.043 0.000 0.788 89 E HN 0.604 nan 8.360 nan 0.000 0.521 90 A N 1.063 123.932 122.820 0.082 0.000 2.802 90 A HA 0.590 4.909 4.320 -0.001 0.000 0.344 90 A C -0.113 177.518 177.584 0.077 0.000 1.215 90 A CA -0.109 51.970 52.037 0.069 0.000 0.821 90 A CB 0.744 19.771 19.000 0.045 0.000 1.099 90 A HN 0.109 nan 8.150 nan 0.000 0.479 91 G N -0.276 108.583 108.800 0.098 0.000 2.702 91 G HA2 0.469 4.429 3.960 -0.001 0.000 0.296 91 G HA3 0.469 4.429 3.960 -0.001 0.000 0.296 91 G C -0.760 174.112 174.900 -0.047 0.000 1.463 91 G CA -0.082 45.025 45.100 0.012 0.000 0.890 91 G HN 0.727 nan 8.290 nan 0.000 0.534 92 S N 0.451 116.035 115.700 -0.195 0.000 2.565 92 S HA 0.637 5.107 4.470 -0.001 0.000 0.274 92 S C -0.265 174.061 174.600 -0.457 0.000 1.309 92 S CA -0.517 57.582 58.200 -0.169 0.000 1.043 92 S CB 0.279 63.415 63.200 -0.107 0.000 0.939 92 S HN 0.535 nan 8.310 nan 0.000 0.504 93 H N 1.721 120.789 119.070 -0.004 0.000 2.821 93 H HA 0.409 4.965 4.556 -0.001 0.000 0.373 93 H C -0.801 174.511 175.328 -0.026 0.000 1.165 93 H CA -0.657 55.352 56.048 -0.066 0.000 1.154 93 H CB 1.975 31.728 29.762 -0.015 0.000 1.765 93 H HN 0.512 nan 8.280 nan 0.000 0.549 94 T N 2.169 116.715 114.554 -0.013 0.000 2.812 94 T HA 0.356 4.705 4.350 -0.001 0.000 0.282 94 T C -0.137 174.624 174.700 0.103 0.000 0.990 94 T CA -0.599 61.518 62.100 0.029 0.000 0.960 94 T CB 1.459 70.308 68.868 -0.030 0.000 0.948 94 T HN 0.161 nan 8.240 nan 0.000 0.438 95 V N 3.938 123.956 119.914 0.174 0.000 2.555 95 V HA 0.515 4.634 4.120 -0.001 0.000 0.302 95 V C -0.389 175.712 176.094 0.012 0.000 1.038 95 V CA -0.748 61.653 62.300 0.168 0.000 0.887 95 V CB 1.884 33.867 31.823 0.265 0.000 0.991 95 V HN 0.831 nan 8.190 nan 0.000 0.434 96 Q N 3.283 123.040 119.800 -0.071 0.000 2.394 96 Q HA 0.688 5.027 4.340 -0.001 0.000 0.273 96 Q C -0.851 175.072 176.000 -0.128 0.000 1.089 96 Q CA -0.776 54.994 55.803 -0.055 0.000 0.812 96 Q CB 3.245 32.001 28.738 0.031 0.000 1.353 96 Q HN 0.634 nan 8.270 nan 0.000 0.438 97 R N 2.208 122.738 120.500 0.050 0.000 2.621 97 R HA 0.585 4.924 4.340 -0.001 0.000 0.284 97 R C -1.750 174.714 176.300 0.274 0.000 0.998 97 R CA -0.587 55.619 56.100 0.176 0.000 0.895 97 R CB 1.697 32.206 30.300 0.349 0.000 1.195 97 R HN 0.620 nan 8.270 nan 0.000 0.450 98 M N 5.332 125.031 119.600 0.165 0.000 2.327 98 M HA 0.344 4.824 4.480 -0.001 0.000 0.298 98 M C -2.074 174.293 176.300 0.111 0.000 1.065 98 M CA -0.645 54.647 55.300 -0.014 0.000 0.916 98 M CB 1.749 34.297 32.600 -0.087 0.000 1.630 98 M HN 0.724 nan 8.290 nan 0.000 0.442 99 Y N 1.861 122.232 120.300 0.119 0.000 2.615 99 Y HA 0.952 5.502 4.550 -0.000 0.000 0.341 99 Y C -0.488 175.588 175.900 0.293 0.000 1.089 99 Y CA -0.471 57.793 58.100 0.274 0.000 1.049 99 Y CB 1.241 39.976 38.460 0.458 0.000 1.296 99 Y HN 0.924 nan 8.280 nan 0.000 0.470 100 G N -0.621 108.585 108.800 0.677 0.000 2.327 100 G HA2 0.478 4.437 3.960 -0.001 0.000 0.291 100 G HA3 0.478 4.437 3.960 -0.001 0.000 0.291 100 G C -1.671 173.556 174.900 0.544 0.000 1.290 100 G CA -0.418 45.002 45.100 0.533 0.000 0.857 100 G HN 1.665 nan 8.290 nan 0.000 0.520 101 c N -1.037 117.806 118.600 0.407 0.000 3.086 101 c HA 0.893 5.463 4.570 -0.001 0.000 0.311 101 c C -1.476 172.758 174.090 0.241 0.000 1.260 101 c CA -1.225 55.323 56.329 0.366 0.000 1.426 101 c CB 1.676 44.388 42.510 0.337 0.000 1.826 101 c HN 0.749 nan 8.230 nan 0.000 0.474 102 D N 0.956 121.441 120.400 0.142 0.000 2.350 102 D HA 0.689 5.328 4.640 -0.001 0.000 0.245 102 D C -0.299 175.976 176.300 -0.042 0.000 1.036 102 D CA -0.093 53.943 54.000 0.060 0.000 0.848 102 D CB 2.163 43.002 40.800 0.066 0.000 1.307 102 D HN 0.968 nan 8.370 nan 0.000 0.469 103 V N -1.393 118.533 119.914 0.020 0.000 2.914 103 V HA 0.959 5.078 4.120 -0.001 0.000 0.314 103 V C 0.548 176.689 176.094 0.078 0.000 1.084 103 V CA -0.770 61.561 62.300 0.051 0.000 0.963 103 V CB 1.549 33.437 31.823 0.109 0.000 1.025 103 V HN 0.497 nan 8.190 nan 0.000 0.432 104 G N 1.391 110.248 108.800 0.095 0.000 2.535 104 G HA2 0.391 4.351 3.960 -0.001 0.000 0.282 104 G HA3 0.391 4.351 3.960 -0.001 0.000 0.282 104 G C 1.061 176.079 174.900 0.196 0.000 1.350 104 G CA 0.104 45.260 45.100 0.094 0.000 1.039 104 G HN 1.614 nan 8.290 nan 0.000 0.509 105 S N -0.702 115.080 115.700 0.137 0.000 2.447 105 S HA -0.142 4.328 4.470 -0.001 0.000 0.233 105 S C 1.449 176.135 174.600 0.143 0.000 1.006 105 S CA 1.666 59.967 58.200 0.168 0.000 0.957 105 S CB -0.196 63.043 63.200 0.066 0.000 0.773 105 S HN 0.636 nan 8.310 nan 0.000 0.507 106 D N -0.881 119.579 120.400 0.101 0.000 2.336 106 D HA -0.073 4.567 4.640 -0.001 0.000 0.229 106 D C -0.111 176.282 176.300 0.154 0.000 1.061 106 D CA -0.210 53.806 54.000 0.027 0.000 0.875 106 D CB -0.909 39.901 40.800 0.017 0.000 0.904 106 D HN 0.462 nan 8.370 nan 0.000 0.525 107 W N 1.084 122.416 121.300 0.054 0.000 3.520 107 W HA -0.242 4.417 4.660 -0.001 0.000 0.305 107 W C 0.107 176.660 176.519 0.057 0.000 1.150 107 W CA -0.169 57.212 57.345 0.060 0.000 0.656 107 W CB -2.492 26.985 29.460 0.030 0.000 2.198 107 W HN 0.231 nan 8.180 nan 0.000 1.417 108 R N 0.907 121.555 120.500 0.248 0.000 2.457 108 R HA 0.484 4.824 4.340 -0.001 0.000 0.284 108 R C 0.156 176.574 176.300 0.197 0.000 1.024 108 R CA -1.655 54.563 56.100 0.197 0.000 1.025 108 R CB -0.304 30.083 30.300 0.144 0.000 1.063 108 R HN -0.022 nan 8.270 nan 0.000 0.493 109 F N 2.605 122.595 119.950 0.068 0.000 2.635 109 F HA -0.061 4.465 4.527 -0.001 0.000 0.379 109 F C 0.313 176.143 175.800 0.049 0.000 1.094 109 F CA 0.284 58.317 58.000 0.054 0.000 1.300 109 F CB 0.593 39.613 39.000 0.033 0.000 1.035 109 F HN 0.538 nan 8.300 nan 0.000 0.581 110 L N 4.966 125.758 121.223 -0.717 0.000 2.586 110 L HA 0.434 4.774 4.340 -0.001 0.000 0.204 110 L C 0.142 176.494 176.870 -0.865 0.000 1.053 110 L CA 0.713 55.231 54.840 -0.537 0.000 0.856 110 L CB -0.184 41.721 42.059 -0.256 0.000 1.192 110 L HN 0.722 nan 8.230 nan 0.000 0.484 111 R N -1.636 118.177 120.500 -1.145 0.000 2.692 111 R HA 0.558 4.898 4.340 -0.001 0.000 0.269 111 R C -1.325 174.686 176.300 -0.481 0.000 1.030 111 R CA -0.187 55.456 56.100 -0.761 0.000 0.882 111 R CB 1.602 31.636 30.300 -0.443 0.000 1.250 111 R HN 0.158 nan 8.270 nan 0.000 0.465 112 G N 1.245 109.954 108.800 -0.151 0.000 2.574 112 G HA2 0.690 4.650 3.960 -0.001 0.000 0.299 112 G HA3 0.690 4.650 3.960 -0.001 0.000 0.299 112 G C -1.990 172.849 174.900 -0.102 0.000 1.298 112 G CA -0.299 44.894 45.100 0.155 0.000 0.952 112 G HN 0.338 nan 8.290 nan 0.000 0.477 113 Y N -0.220 120.240 120.300 0.266 0.000 2.534 113 Y HA 0.612 5.161 4.550 -0.001 0.000 0.345 113 Y C -0.400 175.736 175.900 0.394 0.000 1.031 113 Y CA -1.065 57.191 58.100 0.260 0.000 1.022 113 Y CB 2.702 41.282 38.460 0.201 0.000 1.292 113 Y HN 0.649 nan 8.280 nan 0.000 0.459 114 H N 3.293 122.628 119.070 0.441 0.000 3.287 114 H HA 0.264 4.819 4.556 -0.001 0.000 0.329 114 H C -1.778 173.864 175.328 0.523 0.000 1.130 114 H CA -0.485 55.858 56.048 0.492 0.000 1.593 114 H CB 1.263 31.272 29.762 0.411 0.000 1.916 114 H HN 0.949 nan 8.280 nan 0.000 0.503 115 Q N 3.837 123.817 119.800 0.300 0.000 2.484 115 Q HA 0.432 4.771 4.340 -0.001 0.000 0.285 115 Q C -1.717 174.523 176.000 0.400 0.000 1.097 115 Q CA -1.274 54.778 55.803 0.415 0.000 0.802 115 Q CB 3.234 32.186 28.738 0.357 0.000 1.444 115 Q HN 0.438 nan 8.270 nan 0.000 0.429 116 Y N -0.303 120.212 120.300 0.359 0.000 2.433 116 Y HA 0.666 5.216 4.550 -0.001 0.000 0.337 116 Y C -1.668 174.467 175.900 0.393 0.000 1.026 116 Y CA -0.387 57.950 58.100 0.395 0.000 1.037 116 Y CB 2.328 41.095 38.460 0.511 0.000 1.245 116 Y HN 0.975 nan 8.280 nan 0.000 0.443 117 A N 4.147 127.169 122.820 0.337 0.000 2.384 117 A HA 0.765 5.084 4.320 -0.001 0.000 0.312 117 A C -2.528 175.275 177.584 0.365 0.000 1.113 117 A CA -0.621 51.630 52.037 0.356 0.000 0.779 117 A CB 1.363 20.488 19.000 0.209 0.000 1.307 117 A HN 0.673 nan 8.150 nan 0.000 0.436 118 Y N 0.710 121.129 120.300 0.199 0.000 2.354 118 Y HA 0.426 4.975 4.550 -0.001 0.000 0.330 118 Y C -0.527 175.398 175.900 0.042 0.000 1.011 118 Y CA -0.962 57.193 58.100 0.091 0.000 1.099 118 Y CB 1.358 39.837 38.460 0.032 0.000 1.179 118 Y HN 0.887 nan 8.280 nan 0.000 0.442 119 D N 4.493 124.662 120.400 -0.384 0.000 2.708 119 D HA -0.170 4.470 4.640 -0.001 0.000 0.236 119 D C 1.146 177.367 176.300 -0.131 0.000 1.146 119 D CA 2.157 55.955 54.000 -0.336 0.000 0.662 119 D CB -1.117 39.378 40.800 -0.508 0.000 1.059 119 D HN 1.319 nan 8.370 nan 0.000 0.428 120 G N -0.507 108.265 108.800 -0.046 0.000 2.179 120 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.260 120 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.260 120 G C 0.261 175.182 174.900 0.036 0.000 0.977 120 G CA 1.036 46.133 45.100 -0.006 0.000 0.641 120 G HN 0.812 nan 8.290 nan 0.000 0.533 121 K N -0.313 120.130 120.400 0.072 0.000 2.444 121 K HA 0.682 5.001 4.320 -0.001 0.000 0.252 121 K C -1.121 175.598 176.600 0.198 0.000 0.993 121 K CA -1.122 55.235 56.287 0.117 0.000 0.847 121 K CB 1.611 34.174 32.500 0.104 0.000 1.340 121 K HN -0.119 nan 8.250 nan 0.000 0.446 122 D N 0.840 121.362 120.400 0.204 0.000 2.443 122 D HA -0.004 4.635 4.640 -0.001 0.000 0.239 122 D C -0.300 176.209 176.300 0.348 0.000 1.136 122 D CA 0.273 54.429 54.000 0.260 0.000 0.879 122 D CB 0.513 41.435 40.800 0.203 0.000 1.195 122 D HN 0.607 nan 8.370 nan 0.000 0.443 123 Y N 2.127 122.601 120.300 0.291 0.000 2.583 123 Y HA 0.390 4.939 4.550 -0.001 0.000 0.270 123 Y C 0.057 176.074 175.900 0.194 0.000 1.113 123 Y CA 0.114 58.387 58.100 0.289 0.000 1.307 123 Y CB 0.671 39.378 38.460 0.411 0.000 1.369 123 Y HN 0.398 nan 8.280 nan 0.000 0.506 124 I N 0.814 121.497 120.570 0.188 0.000 2.775 124 I HA 0.644 4.813 4.170 -0.001 0.000 0.295 124 I C -1.872 174.500 176.117 0.424 0.000 1.287 124 I CA -0.965 60.387 61.300 0.088 0.000 1.029 124 I CB 2.010 39.831 38.000 -0.299 0.000 1.282 124 I HN 0.196 nan 8.210 nan 0.000 0.426 125 A N 6.244 129.354 122.820 0.483 0.000 2.486 125 A HA 0.678 4.997 4.320 -0.001 0.000 0.300 125 A C -1.782 176.135 177.584 0.554 0.000 1.048 125 A CA -0.524 51.840 52.037 0.543 0.000 0.696 125 A CB 1.720 20.932 19.000 0.353 0.000 1.278 125 A HN 0.613 nan 8.150 nan 0.000 0.405 126 L N 1.782 123.245 121.223 0.400 0.000 2.367 126 L HA 0.341 4.681 4.340 -0.001 0.000 0.275 126 L C 0.496 177.339 176.870 -0.046 0.000 1.129 126 L CA 0.352 55.097 54.840 -0.158 0.000 0.839 126 L CB 0.192 42.088 42.059 -0.270 0.000 1.133 126 L HN 0.717 nan 8.230 nan 0.000 0.453 127 K N 3.200 123.523 120.400 -0.129 0.000 2.230 127 K HA 0.006 4.326 4.320 -0.001 0.000 0.253 127 K C 0.834 177.381 176.600 -0.088 0.000 1.008 127 K CA -0.011 56.236 56.287 -0.066 0.000 0.910 127 K CB 0.497 32.959 32.500 -0.063 0.000 0.994 127 K HN 0.695 nan 8.250 nan 0.000 0.495 128 E N 1.196 121.357 120.200 -0.066 0.000 2.204 128 E HA -0.209 4.140 4.350 -0.001 0.000 0.195 128 E C 0.913 177.478 176.600 -0.059 0.000 0.990 128 E CA 1.515 57.864 56.400 -0.084 0.000 0.821 128 E CB 0.110 29.763 29.700 -0.078 0.000 0.750 128 E HN 0.580 nan 8.360 nan 0.000 0.477 129 D N 0.236 120.598 120.400 -0.062 0.000 2.371 129 D HA -0.182 4.457 4.640 -0.001 0.000 0.221 129 D C 1.043 177.297 176.300 -0.077 0.000 0.986 129 D CA 0.405 54.373 54.000 -0.054 0.000 0.899 129 D CB -0.353 40.414 40.800 -0.055 0.000 0.902 129 D HN 0.364 nan 8.370 nan 0.000 0.530 130 L N -1.672 119.481 121.223 -0.117 0.000 4.040 130 L HA -0.290 4.049 4.340 -0.001 0.000 0.410 130 L C 0.852 177.594 176.870 -0.213 0.000 1.187 130 L CA 0.501 55.246 54.840 -0.158 0.000 0.956 130 L CB -1.593 40.420 42.059 -0.076 0.000 2.022 130 L HN 0.185 nan 8.230 nan 0.000 0.897 131 R N -1.246 119.113 120.500 -0.236 0.000 2.556 131 R HA 0.210 4.550 4.340 -0.001 0.000 0.276 131 R C 0.395 176.548 176.300 -0.244 0.000 0.931 131 R CA 0.746 56.720 56.100 -0.209 0.000 1.061 131 R CB 1.127 31.351 30.300 -0.128 0.000 1.432 131 R HN 0.450 nan 8.270 nan 0.000 0.547 132 S N -1.305 114.195 115.700 -0.333 0.000 2.651 132 S HA 0.593 5.062 4.470 -0.001 0.000 0.279 132 S C -1.472 172.899 174.600 -0.382 0.000 1.148 132 S CA -0.976 57.073 58.200 -0.252 0.000 0.837 132 S CB 1.459 64.616 63.200 -0.071 0.000 1.138 132 S HN 0.181 nan 8.310 nan 0.000 0.478 133 W N 0.239 121.572 121.300 0.054 0.000 2.761 133 W HA 0.607 5.266 4.660 -0.001 0.000 0.340 133 W C -0.616 175.926 176.519 0.037 0.000 1.072 133 W CA -0.558 56.830 57.345 0.072 0.000 1.215 133 W CB 2.323 31.826 29.460 0.073 0.000 1.420 133 W HN 0.591 nan 8.180 nan 0.000 0.519 134 T N 2.569 117.302 114.554 0.298 0.000 2.788 134 T HA 0.595 4.944 4.350 -0.001 0.000 0.296 134 T C -0.215 174.559 174.700 0.124 0.000 1.009 134 T CA -0.453 61.749 62.100 0.170 0.000 0.949 134 T CB 0.701 69.652 68.868 0.138 0.000 0.946 134 T HN 0.474 nan 8.240 nan 0.000 0.453 135 A N 2.278 125.114 122.820 0.027 0.000 2.274 135 A HA 0.734 5.053 4.320 -0.001 0.000 0.309 135 A C 1.376 178.926 177.584 -0.056 0.000 1.226 135 A CA -0.562 51.414 52.037 -0.102 0.000 0.853 135 A CB 0.430 19.314 19.000 -0.194 0.000 1.146 135 A HN 0.951 nan 8.150 nan 0.000 0.518 136 A N 2.188 124.976 122.820 -0.054 0.000 1.968 136 A HA 0.262 4.581 4.320 -0.001 0.000 0.217 136 A C 0.776 178.383 177.584 0.037 0.000 1.169 136 A CA 1.776 53.833 52.037 0.033 0.000 0.638 136 A CB -0.323 18.737 19.000 0.100 0.000 0.812 136 A HN 0.943 nan 8.150 nan 0.000 0.446 137 D N -4.630 115.773 120.400 0.005 0.000 2.825 137 D HA 0.275 4.914 4.640 -0.001 0.000 0.327 137 D C 0.490 176.763 176.300 -0.046 0.000 1.277 137 D CA -0.468 53.549 54.000 0.028 0.000 0.950 137 D CB -0.191 40.689 40.800 0.133 0.000 1.438 137 D HN -0.150 nan 8.370 nan 0.000 0.526 138 M N 0.826 120.403 119.600 -0.039 0.000 2.086 138 M HA 0.110 4.590 4.480 -0.001 0.000 0.261 138 M C 1.870 178.055 176.300 -0.192 0.000 1.067 138 M CA 2.686 57.926 55.300 -0.100 0.000 1.116 138 M CB -1.307 31.249 32.600 -0.072 0.000 1.348 138 M HN 0.602 nan 8.290 nan 0.000 0.407 139 A N -0.298 122.388 122.820 -0.224 0.000 1.883 139 A HA -0.038 4.281 4.320 -0.001 0.000 0.217 139 A C 2.348 179.713 177.584 -0.364 0.000 1.186 139 A CA 2.375 54.182 52.037 -0.383 0.000 0.624 139 A CB -1.520 17.073 19.000 -0.678 0.000 0.822 139 A HN 0.667 nan 8.150 nan 0.000 0.444 140 A N -1.427 121.191 122.820 -0.337 0.000 2.125 140 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 140 A C 1.997 179.279 177.584 -0.503 0.000 1.156 140 A CA 1.755 53.383 52.037 -0.681 0.000 0.671 140 A CB -0.429 17.979 19.000 -0.987 0.000 0.794 140 A HN 0.577 nan 8.150 nan 0.000 0.459 141 Q N -0.625 118.969 119.800 -0.344 0.000 2.170 141 Q HA -0.113 4.226 4.340 -0.001 0.000 0.203 141 Q C 2.104 177.931 176.000 -0.289 0.000 0.976 141 Q CA 2.120 57.764 55.803 -0.266 0.000 0.858 141 Q CB -0.492 28.136 28.738 -0.183 0.000 0.907 141 Q HN 0.690 nan 8.270 nan 0.000 0.433 142 T N -0.534 113.784 114.554 -0.393 0.000 2.652 142 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 142 T C 1.760 176.244 174.700 -0.360 0.000 1.039 142 T CA 1.830 63.675 62.100 -0.425 0.000 1.153 142 T CB -0.589 67.837 68.868 -0.737 0.000 0.863 142 T HN 0.360 nan 8.240 nan 0.000 0.428 143 T N 1.431 115.704 114.554 -0.468 0.000 2.777 143 T HA -0.055 4.295 4.350 -0.001 0.000 0.266 143 T C 1.966 176.206 174.700 -0.767 0.000 1.040 143 T CA 1.211 62.919 62.100 -0.652 0.000 1.141 143 T CB -0.167 68.226 68.868 -0.791 0.000 0.868 143 T HN 0.400 nan 8.240 nan 0.000 0.444 144 K N 0.323 120.375 120.400 -0.581 0.000 2.032 144 K HA -0.222 4.097 4.320 -0.001 0.000 0.209 144 K C 2.350 178.821 176.600 -0.215 0.000 1.048 144 K CA 1.402 57.431 56.287 -0.432 0.000 0.927 144 K CB -0.255 32.108 32.500 -0.228 0.000 0.712 144 K HN 0.442 nan 8.250 nan 0.000 0.441 145 H N 1.063 120.005 119.070 -0.214 0.000 2.321 145 H HA -0.156 4.399 4.556 -0.001 0.000 0.300 145 H C 2.029 177.312 175.328 -0.075 0.000 1.087 145 H CA 2.202 58.182 56.048 -0.112 0.000 1.319 145 H CB 0.044 29.736 29.762 -0.117 0.000 1.379 145 H HN 0.165 nan 8.280 nan 0.000 0.501 146 K N -0.247 120.153 120.400 -0.000 0.000 2.034 146 K HA -0.203 4.117 4.320 -0.001 0.000 0.214 146 K C 2.194 178.857 176.600 0.105 0.000 1.051 146 K CA 2.150 58.456 56.287 0.032 0.000 0.931 146 K CB -0.254 32.258 32.500 0.021 0.000 0.715 146 K HN 0.264 nan 8.250 nan 0.000 0.446 147 W N 1.241 122.378 121.300 -0.270 0.000 2.518 147 W HA 0.045 4.705 4.660 -0.001 0.000 0.273 147 W C 1.828 178.280 176.519 -0.112 0.000 1.247 147 W CA 0.411 57.580 57.345 -0.293 0.000 1.288 147 W CB -0.477 28.562 29.460 -0.703 0.000 1.107 147 W HN 0.274 nan 8.180 nan 0.000 0.586 148 E N 0.163 120.422 120.200 0.098 0.000 2.072 148 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 148 E C 2.368 179.020 176.600 0.087 0.000 0.985 148 E CA 1.581 58.058 56.400 0.128 0.000 0.801 148 E CB -0.365 29.369 29.700 0.057 0.000 0.750 148 E HN 0.084 nan 8.360 nan 0.000 0.452 149 A N 1.194 123.992 122.820 -0.036 0.000 1.908 149 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 149 A C 2.255 179.884 177.584 0.075 0.000 1.181 149 A CA 1.769 53.788 52.037 -0.031 0.000 0.627 149 A CB -0.523 18.379 19.000 -0.164 0.000 0.818 149 A HN 0.289 nan 8.150 nan 0.000 0.445 150 A N -2.255 120.610 122.820 0.076 0.000 2.238 150 A HA 0.213 4.533 4.320 -0.001 0.000 0.208 150 A C 0.647 178.307 177.584 0.128 0.000 1.177 150 A CA 0.562 52.621 52.037 0.037 0.000 0.804 150 A CB -0.830 18.163 19.000 -0.012 0.000 0.823 150 A HN 0.716 nan 8.150 nan 0.000 0.482 151 H N -2.012 117.066 119.070 0.012 0.000 2.791 151 H HA -0.151 4.404 4.556 -0.001 0.000 0.302 151 H C 1.019 176.357 175.328 0.017 0.000 1.198 151 H CA 0.078 56.141 56.048 0.026 0.000 1.145 151 H CB -1.789 27.969 29.762 -0.007 0.000 1.385 151 H HN 0.315 nan 8.280 nan 0.000 0.409 152 V N -0.076 119.920 119.914 0.138 0.000 2.343 152 V HA -0.307 3.813 4.120 -0.001 0.000 0.247 152 V C 2.651 178.815 176.094 0.116 0.000 1.051 152 V CA 2.082 64.386 62.300 0.007 0.000 1.036 152 V CB -0.673 31.005 31.823 -0.242 0.000 0.654 152 V HN 0.722 nan 8.190 nan 0.000 0.451 153 A N 0.030 123.018 122.820 0.281 0.000 1.908 153 A HA -0.286 4.034 4.320 -0.001 0.000 0.218 153 A C 2.121 179.674 177.584 -0.051 0.000 1.181 153 A CA 2.194 54.239 52.037 0.013 0.000 0.627 153 A CB -0.536 18.370 19.000 -0.156 0.000 0.818 153 A HN 0.574 nan 8.150 nan 0.000 0.445 154 E N -0.712 119.476 120.200 -0.020 0.000 2.110 154 E HA -0.208 4.141 4.350 -0.001 0.000 0.193 154 E C 2.168 178.755 176.600 -0.021 0.000 0.988 154 E CA 1.449 57.832 56.400 -0.028 0.000 0.804 154 E CB -0.199 29.503 29.700 0.004 0.000 0.745 154 E HN 0.805 nan 8.360 nan 0.000 0.458 155 Q N -0.180 119.607 119.800 -0.022 0.000 2.046 155 Q HA -0.158 4.182 4.340 -0.001 0.000 0.200 155 Q C 1.769 177.740 176.000 -0.049 0.000 0.975 155 Q CA 0.883 56.659 55.803 -0.046 0.000 0.836 155 Q CB 0.036 28.719 28.738 -0.092 0.000 0.896 155 Q HN 0.186 nan 8.270 nan 0.000 0.428 156 L N 0.890 122.064 121.223 -0.081 0.000 2.017 156 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 156 L C 2.447 179.334 176.870 0.028 0.000 1.073 156 L CA 1.838 56.643 54.840 -0.059 0.000 0.745 156 L CB -1.153 40.830 42.059 -0.127 0.000 0.894 156 L HN 0.264 nan 8.230 nan 0.000 0.432 157 R N -0.577 119.906 120.500 -0.028 0.000 2.113 157 R HA -0.246 4.093 4.340 -0.001 0.000 0.244 157 R C 2.158 178.430 176.300 -0.045 0.000 1.142 157 R CA 1.826 57.897 56.100 -0.048 0.000 0.953 157 R CB -0.245 30.004 30.300 -0.086 0.000 0.860 157 R HN 0.381 nan 8.270 nan 0.000 0.438 158 A N -0.191 122.619 122.820 -0.016 0.000 1.908 158 A HA -0.237 4.082 4.320 -0.001 0.000 0.218 158 A C 2.017 179.625 177.584 0.040 0.000 1.181 158 A CA 1.544 53.577 52.037 -0.006 0.000 0.627 158 A CB -0.861 18.146 19.000 0.012 0.000 0.818 158 A HN 0.660 nan 8.150 nan 0.000 0.445 159 Y N 0.422 120.706 120.300 -0.027 0.000 2.133 159 Y HA -0.106 4.443 4.550 -0.001 0.000 0.287 159 Y C 1.972 177.914 175.900 0.070 0.000 1.134 159 Y CA 1.844 59.957 58.100 0.023 0.000 1.133 159 Y CB -0.383 38.071 38.460 -0.010 0.000 0.987 159 Y HN 0.194 nan 8.280 nan 0.000 0.502 160 L N 0.191 121.470 121.223 0.094 0.000 2.042 160 L HA -0.223 4.116 4.340 -0.001 0.000 0.210 160 L C 2.161 179.028 176.870 -0.006 0.000 1.076 160 L CA 1.975 56.871 54.840 0.095 0.000 0.749 160 L CB -0.559 41.660 42.059 0.268 0.000 0.893 160 L HN 0.286 nan 8.230 nan 0.000 0.432 161 E N -0.631 119.418 120.200 -0.251 0.000 2.435 161 E HA -0.017 4.332 4.350 -0.001 0.000 0.195 161 E C 1.648 178.106 176.600 -0.237 0.000 1.029 161 E CA 0.509 56.576 56.400 -0.555 0.000 0.865 161 E CB 0.192 29.463 29.700 -0.714 0.000 0.833 161 E HN 0.567 nan 8.360 nan 0.000 0.510 162 G N 0.229 108.944 108.800 -0.142 0.000 2.446 162 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.202 162 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.202 162 G C 1.370 176.238 174.900 -0.053 0.000 1.842 162 G CA 0.235 45.289 45.100 -0.076 0.000 0.703 162 G HN 0.023 nan 8.290 nan 0.000 0.731 163 T N 0.693 115.212 114.554 -0.058 0.000 2.684 163 T HA -0.212 4.137 4.350 -0.001 0.000 0.267 163 T C 2.300 176.989 174.700 -0.019 0.000 1.036 163 T CA 1.572 63.699 62.100 0.045 0.000 1.148 163 T CB -0.661 68.290 68.868 0.137 0.000 0.863 163 T HN 0.365 nan 8.240 nan 0.000 0.436 164 c N 1.910 120.230 118.600 -0.467 0.000 2.376 164 c HA -0.123 4.447 4.570 -0.001 0.000 0.275 164 c C 2.945 177.058 174.090 0.039 0.000 1.200 164 c CA 1.502 57.669 56.329 -0.270 0.000 1.756 164 c CB -1.334 40.985 42.510 -0.319 0.000 2.050 164 c HN 0.546 nan 8.230 nan 0.000 0.460 165 V N -0.724 119.215 119.914 0.041 0.000 2.548 165 V HA -0.096 4.024 4.120 -0.001 0.000 0.249 165 V C 2.133 178.232 176.094 0.008 0.000 1.055 165 V CA 2.405 64.751 62.300 0.076 0.000 1.065 165 V CB -1.025 30.891 31.823 0.155 0.000 0.681 165 V HN 0.655 nan 8.190 nan 0.000 0.462 166 E N -0.375 119.817 120.200 -0.014 0.000 2.072 166 E HA -0.136 4.213 4.350 -0.001 0.000 0.190 166 E C 1.836 178.276 176.600 -0.267 0.000 0.982 166 E CA 1.703 58.030 56.400 -0.122 0.000 0.803 166 E CB -0.256 29.355 29.700 -0.149 0.000 0.755 166 E HN 0.783 nan 8.360 nan 0.000 0.453 167 W N 0.733 121.906 121.300 -0.212 0.000 2.388 167 W HA -0.117 4.543 4.660 -0.001 0.000 0.294 167 W C 2.140 178.260 176.519 -0.666 0.000 1.212 167 W CA 0.274 57.348 57.345 -0.453 0.000 1.271 167 W CB -0.442 28.833 29.460 -0.310 0.000 1.126 167 W HN 0.132 nan 8.180 nan 0.000 0.535 168 L N 1.293 122.446 121.223 -0.117 0.000 2.013 168 L HA -0.208 4.132 4.340 -0.001 0.000 0.212 168 L C 2.284 178.942 176.870 -0.354 0.000 1.073 168 L CA 1.951 56.706 54.840 -0.142 0.000 0.753 168 L CB -0.931 41.098 42.059 -0.049 0.000 0.890 168 L HN -0.038 nan 8.230 nan 0.000 0.432 169 R N -0.839 119.446 120.500 -0.359 0.000 2.091 169 R HA -0.185 4.155 4.340 -0.001 0.000 0.238 169 R C 2.474 178.555 176.300 -0.365 0.000 1.136 169 R CA 1.652 57.487 56.100 -0.441 0.000 0.959 169 R CB -0.527 29.700 30.300 -0.121 0.000 0.856 169 R HN 0.420 nan 8.270 nan 0.000 0.437 170 R N 0.184 120.468 120.500 -0.360 0.000 2.083 170 R HA -0.188 4.152 4.340 -0.001 0.000 0.237 170 R C 1.926 178.100 176.300 -0.211 0.000 1.137 170 R CA 1.671 57.574 56.100 -0.328 0.000 0.951 170 R CB -0.225 29.750 30.300 -0.542 0.000 0.851 170 R HN 0.200 nan 8.270 nan 0.000 0.434 171 Y N 0.984 121.151 120.300 -0.221 0.000 2.145 171 Y HA -0.176 4.374 4.550 -0.001 0.000 0.286 171 Y C 2.282 177.810 175.900 -0.620 0.000 1.145 171 Y CA 0.925 58.807 58.100 -0.363 0.000 1.148 171 Y CB -0.846 37.389 38.460 -0.376 0.000 0.981 171 Y HN 0.043 nan 8.280 nan 0.000 0.507 172 L N -0.146 120.797 121.223 -0.465 0.000 2.081 172 L HA -0.262 4.078 4.340 -0.001 0.000 0.212 172 L C 2.223 178.889 176.870 -0.339 0.000 1.080 172 L CA 1.717 56.201 54.840 -0.594 0.000 0.754 172 L CB -0.538 40.888 42.059 -1.055 0.000 0.893 172 L HN 0.289 nan 8.230 nan 0.000 0.433 173 E N -0.051 120.032 120.200 -0.194 0.000 2.028 173 E HA -0.169 4.180 4.350 -0.001 0.000 0.190 173 E C 1.898 178.462 176.600 -0.061 0.000 0.984 173 E CA 1.338 57.728 56.400 -0.018 0.000 0.800 173 E CB -0.207 29.522 29.700 0.047 0.000 0.758 173 E HN 0.559 nan 8.360 nan 0.000 0.448 174 N N 0.087 118.744 118.700 -0.071 0.000 2.166 174 N HA -0.090 4.649 4.740 -0.001 0.000 0.186 174 N C 1.370 176.856 175.510 -0.039 0.000 1.019 174 N CA 0.818 53.869 53.050 0.002 0.000 0.856 174 N CB 0.021 38.580 38.487 0.120 0.000 0.993 174 N HN 0.080 nan 8.380 nan 0.000 0.426 175 G N 1.258 109.862 108.800 -0.326 0.000 3.820 175 G HA2 0.021 3.980 3.960 -0.001 0.000 0.293 175 G HA3 0.021 3.980 3.960 -0.001 0.000 0.293 175 G C 1.034 175.681 174.900 -0.422 0.000 1.152 175 G CA -0.417 44.339 45.100 -0.572 0.000 0.921 175 G HN 0.282 nan 8.290 nan 0.000 0.544 176 K N 0.317 120.591 120.400 -0.209 0.000 2.103 176 K HA -0.126 4.194 4.320 -0.001 0.000 0.207 176 K C 1.537 178.098 176.600 -0.066 0.000 1.048 176 K CA 1.484 57.703 56.287 -0.113 0.000 0.930 176 K CB -0.046 32.443 32.500 -0.018 0.000 0.716 176 K HN 0.160 nan 8.250 nan 0.000 0.444 177 E N 0.725 120.898 120.200 -0.045 0.000 2.153 177 E HA -0.102 4.248 4.350 -0.001 0.000 0.194 177 E C 1.760 178.341 176.600 -0.031 0.000 0.988 177 E CA 1.855 58.248 56.400 -0.012 0.000 0.811 177 E CB -0.186 29.521 29.700 0.011 0.000 0.746 177 E HN 0.434 nan 8.360 nan 0.000 0.466 178 T N -0.098 114.411 114.554 -0.075 0.000 2.818 178 T HA 0.101 4.450 4.350 -0.001 0.000 0.246 178 T C 1.810 176.412 174.700 -0.164 0.000 1.036 178 T CA 0.512 62.543 62.100 -0.116 0.000 1.160 178 T CB -0.165 68.682 68.868 -0.036 0.000 0.869 178 T HN 0.020 nan 8.240 nan 0.000 0.419 179 L N 0.704 121.819 121.223 -0.181 0.000 2.240 179 L HA 0.106 4.445 4.340 -0.001 0.000 0.211 179 L C 2.259 179.192 176.870 0.105 0.000 1.106 179 L CA 1.045 55.841 54.840 -0.074 0.000 0.793 179 L CB -0.339 41.522 42.059 -0.329 0.000 0.927 179 L HN 0.241 nan 8.230 nan 0.000 0.446 180 Q N 0.468 120.300 119.800 0.054 0.000 2.246 180 Q HA 0.075 4.415 4.340 -0.001 0.000 0.202 180 Q C 0.240 176.353 176.000 0.189 0.000 0.883 180 Q CA -0.239 55.663 55.803 0.164 0.000 0.952 180 Q CB 0.413 29.230 28.738 0.132 0.000 1.078 180 Q HN 0.446 nan 8.270 nan 0.000 0.493 181 R N 0.551 121.163 120.500 0.187 0.000 2.531 181 R HA 0.325 4.665 4.340 -0.001 0.000 0.273 181 R C -0.326 176.164 176.300 0.317 0.000 1.070 181 R CA -0.132 56.083 56.100 0.191 0.000 1.112 181 R CB 0.658 31.024 30.300 0.111 0.000 1.049 181 R HN -0.174 nan 8.270 nan 0.000 0.508 182 T N -0.440 114.274 114.554 0.265 0.000 2.809 182 T HA 0.271 4.621 4.350 -0.001 0.000 0.284 182 T C -1.022 173.863 174.700 0.308 0.000 0.992 182 T CA -1.047 61.246 62.100 0.321 0.000 0.957 182 T CB 1.368 70.375 68.868 0.232 0.000 0.942 182 T HN 0.556 nan 8.240 nan 0.000 0.439 183 D N 3.148 123.781 120.400 0.388 0.000 2.427 183 D HA 0.523 5.163 4.640 -0.001 0.000 0.226 183 D C 0.325 176.780 176.300 0.258 0.000 1.076 183 D CA -0.181 53.990 54.000 0.285 0.000 0.849 183 D CB 1.485 42.446 40.800 0.269 0.000 1.052 183 D HN 0.912 nan 8.370 nan 0.000 0.515 184 A N 4.205 127.132 122.820 0.179 0.000 2.445 184 A HA 0.412 4.732 4.320 -0.001 0.000 0.242 184 A C -2.071 175.524 177.584 0.018 0.000 1.075 184 A CA -0.928 51.157 52.037 0.079 0.000 0.777 184 A CB -0.097 18.969 19.000 0.110 0.000 1.013 184 A HN 0.319 nan 8.150 nan 0.000 0.493 185 P HA 0.133 nan 4.420 nan 0.000 0.268 185 P C -0.901 176.460 177.300 0.101 0.000 1.205 185 P CA 0.121 63.251 63.100 0.050 0.000 0.771 185 P CB 0.417 32.032 31.700 -0.142 0.000 0.858 186 K N 1.572 122.073 120.400 0.167 0.000 2.276 186 K HA 0.381 4.700 4.320 -0.001 0.000 0.285 186 K C 0.568 177.294 176.600 0.210 0.000 1.062 186 K CA -0.330 56.048 56.287 0.151 0.000 0.918 186 K CB 0.545 33.126 32.500 0.135 0.000 1.055 186 K HN 0.489 nan 8.250 nan 0.000 0.477 187 T N 0.524 115.191 114.554 0.188 0.000 2.885 187 T HA 0.607 4.956 4.350 -0.001 0.000 0.285 187 T C -0.602 174.281 174.700 0.305 0.000 1.019 187 T CA -0.933 61.298 62.100 0.218 0.000 1.010 187 T CB 1.077 70.009 68.868 0.107 0.000 1.022 187 T HN 0.886 nan 8.240 nan 0.000 0.466 188 H N 0.069 119.262 119.070 0.206 0.000 2.967 188 H HA 0.675 5.230 4.556 -0.001 0.000 0.318 188 H C -1.521 173.995 175.328 0.312 0.000 1.375 188 H CA -1.300 54.868 56.048 0.200 0.000 1.132 188 H CB 1.557 31.405 29.762 0.142 0.000 1.848 188 H HN 0.785 nan 8.280 nan 0.000 0.524 189 M N 2.139 121.914 119.600 0.292 0.000 2.465 189 M HA 0.479 4.959 4.480 -0.001 0.000 0.316 189 M C -1.112 175.466 176.300 0.463 0.000 1.121 189 M CA -0.526 54.974 55.300 0.332 0.000 0.934 189 M CB 2.282 35.135 32.600 0.422 0.000 1.692 189 M HN 1.011 nan 8.290 nan 0.000 0.444 190 T N -0.263 114.475 114.554 0.307 0.000 2.942 190 T HA 0.575 4.925 4.350 -0.001 0.000 0.289 190 T C -1.252 173.172 174.700 -0.460 0.000 1.044 190 T CA -0.633 61.524 62.100 0.095 0.000 1.023 190 T CB 1.609 70.592 68.868 0.191 0.000 1.123 190 T HN 0.847 nan 8.240 nan 0.000 0.512 191 H N 0.322 118.753 119.070 -1.066 0.000 2.759 191 H HA 0.517 5.072 4.556 -0.001 0.000 0.354 191 H C -1.167 173.503 175.328 -1.097 0.000 1.074 191 H CA -0.737 54.573 56.048 -1.230 0.000 1.226 191 H CB 1.161 29.834 29.762 -1.816 0.000 1.648 191 H HN 0.791 nan 8.280 nan 0.000 0.529 192 H N 3.249 121.968 119.070 -0.584 0.000 2.782 192 H HA 0.436 4.991 4.556 -0.001 0.000 0.347 192 H C -0.989 174.101 175.328 -0.398 0.000 1.038 192 H CA -0.776 55.085 56.048 -0.311 0.000 1.255 192 H CB 1.645 31.271 29.762 -0.226 0.000 1.623 192 H HN 0.719 nan 8.280 nan 0.000 0.525 193 A N 3.342 126.099 122.820 -0.105 0.000 2.343 193 A HA 0.300 4.620 4.320 -0.001 0.000 0.305 193 A C 1.243 178.787 177.584 -0.066 0.000 1.308 193 A CA -0.511 51.471 52.037 -0.091 0.000 0.949 193 A CB 0.017 19.021 19.000 0.006 0.000 1.148 193 A HN 0.566 nan 8.150 nan 0.000 0.545 194 V N 2.468 122.327 119.914 -0.092 0.000 2.407 194 V HA -0.098 4.021 4.120 -0.001 0.000 0.248 194 V C 1.367 177.439 176.094 -0.037 0.000 1.055 194 V CA 2.092 64.352 62.300 -0.066 0.000 1.049 194 V CB -1.483 30.293 31.823 -0.077 0.000 0.662 194 V HN 1.157 nan 8.190 nan 0.000 0.455 195 S N -2.183 113.493 115.700 -0.040 0.000 2.715 195 S HA 0.179 4.648 4.470 -0.001 0.000 0.284 195 S C 0.059 174.596 174.600 -0.105 0.000 1.216 195 S CA 0.016 58.190 58.200 -0.043 0.000 0.970 195 S CB 1.047 64.259 63.200 0.019 0.000 1.273 195 S HN 0.055 nan 8.310 nan 0.000 0.509 196 D N -0.304 119.954 120.400 -0.238 0.000 2.312 196 D HA 0.179 4.819 4.640 -0.001 0.000 0.211 196 D C 1.229 177.296 176.300 -0.387 0.000 0.964 196 D CA 1.254 55.037 54.000 -0.360 0.000 0.877 196 D CB -0.090 40.392 40.800 -0.529 0.000 0.924 196 D HN 0.611 nan 8.370 nan 0.000 0.515 197 H N -1.400 117.660 119.070 -0.016 0.000 2.729 197 H HA 0.394 4.949 4.556 -0.001 0.000 0.263 197 H C 0.074 175.383 175.328 -0.033 0.000 0.961 197 H CA 0.127 56.164 56.048 -0.018 0.000 1.217 197 H CB 0.827 30.578 29.762 -0.019 0.000 1.447 197 H HN -0.027 nan 8.280 nan 0.000 0.496 198 E N 0.028 120.251 120.200 0.039 0.000 2.367 198 E HA 0.715 5.065 4.350 -0.001 0.000 0.273 198 E C -1.259 175.274 176.600 -0.111 0.000 0.903 198 E CA -1.018 55.358 56.400 -0.039 0.000 0.764 198 E CB 2.885 32.558 29.700 -0.045 0.000 1.252 198 E HN 0.213 nan 8.360 nan 0.000 0.446 199 A N 1.009 123.709 122.820 -0.200 0.000 2.454 199 A HA 0.733 5.053 4.320 -0.001 0.000 0.302 199 A C -0.899 176.437 177.584 -0.413 0.000 1.079 199 A CA -0.635 51.187 52.037 -0.358 0.000 0.731 199 A CB 1.923 20.613 19.000 -0.517 0.000 1.299 199 A HN 0.421 nan 8.150 nan 0.000 0.413 200 T N 1.996 116.294 114.554 -0.428 0.000 2.771 200 T HA 0.562 4.911 4.350 -0.001 0.000 0.281 200 T C -0.454 174.013 174.700 -0.388 0.000 0.982 200 T CA -0.090 61.803 62.100 -0.344 0.000 0.978 200 T CB 0.397 69.141 68.868 -0.207 0.000 0.930 200 T HN 0.426 nan 8.240 nan 0.000 0.447 201 L N 3.455 124.424 121.223 -0.423 0.000 2.307 201 L HA 0.628 4.968 4.340 -0.001 0.000 0.284 201 L C 0.345 177.187 176.870 -0.046 0.000 1.023 201 L CA -0.822 53.841 54.840 -0.294 0.000 0.810 201 L CB 1.480 43.342 42.059 -0.330 0.000 1.231 201 L HN 0.405 nan 8.230 nan 0.000 0.423 202 R N 2.615 123.178 120.500 0.104 0.000 2.439 202 R HA 0.429 4.768 4.340 -0.001 0.000 0.310 202 R C -1.362 175.020 176.300 0.137 0.000 0.955 202 R CA -0.451 55.701 56.100 0.086 0.000 0.853 202 R CB 1.692 31.879 30.300 -0.189 0.000 1.171 202 R HN 0.730 nan 8.270 nan 0.000 0.449 203 c N 6.411 125.102 118.600 0.151 0.000 2.273 203 c HA 0.569 5.139 4.570 -0.001 0.000 0.328 203 c C -0.949 173.086 174.090 -0.091 0.000 1.275 203 c CA -0.594 55.737 56.329 0.004 0.000 1.704 203 c CB -0.545 41.808 42.510 -0.261 0.000 2.326 203 c HN 0.895 nan 8.230 nan 0.000 0.517 204 W N 4.165 125.406 121.300 -0.098 0.000 2.551 204 W HA 0.631 5.290 4.660 -0.001 0.000 0.330 204 W C -0.088 176.462 176.519 0.052 0.000 1.063 204 W CA -0.414 56.922 57.345 -0.015 0.000 1.222 204 W CB 1.649 30.965 29.460 -0.240 0.000 1.349 204 W HN 0.916 nan 8.180 nan 0.000 0.536 205 A N 4.365 127.436 122.820 0.420 0.000 2.357 205 A HA 0.849 5.169 4.320 -0.001 0.000 0.295 205 A C -1.459 176.499 177.584 0.624 0.000 1.121 205 A CA -0.547 51.703 52.037 0.355 0.000 0.742 205 A CB 0.548 19.581 19.000 0.056 0.000 1.181 205 A HN 0.675 nan 8.150 nan 0.000 0.454 206 L N 1.226 122.762 121.223 0.522 0.000 2.354 206 L HA 0.651 4.991 4.340 -0.001 0.000 0.264 206 L C 0.972 178.019 176.870 0.294 0.000 1.008 206 L CA -0.767 54.312 54.840 0.399 0.000 0.819 206 L CB 2.035 44.267 42.059 0.287 0.000 1.339 206 L HN 0.928 nan 8.230 nan 0.000 0.420 207 S N 1.310 117.067 115.700 0.094 0.000 3.698 207 S HA -0.205 4.264 4.470 -0.001 0.000 0.338 207 S C -0.337 174.331 174.600 0.113 0.000 1.089 207 S CA 0.737 58.963 58.200 0.043 0.000 0.991 207 S CB -1.235 62.007 63.200 0.070 0.000 0.909 207 S HN 0.504 nan 8.310 nan 0.000 0.485 208 F N -0.258 119.761 119.950 0.115 0.000 2.470 208 F HA 0.845 5.371 4.527 -0.001 0.000 0.329 208 F C -0.600 175.405 175.800 0.342 0.000 1.072 208 F CA -1.415 56.632 58.000 0.078 0.000 0.989 208 F CB 0.670 39.526 39.000 -0.239 0.000 1.193 208 F HN 0.140 nan 8.300 nan 0.000 0.481 209 Y N 2.896 123.478 120.300 0.470 0.000 2.442 209 Y HA 0.484 5.034 4.550 -0.001 0.000 0.330 209 Y C -2.918 173.294 175.900 0.520 0.000 1.100 209 Y CA -2.423 55.965 58.100 0.481 0.000 1.034 209 Y CB 2.358 40.999 38.460 0.302 0.000 1.285 209 Y HN 0.534 nan 8.280 nan 0.000 0.440 210 P HA 0.176 nan 4.420 nan 0.000 0.277 210 P C -0.077 177.158 177.300 -0.109 0.000 1.276 210 P CA 0.428 63.029 63.100 -0.832 0.000 0.788 210 P CB 0.993 32.313 31.700 -0.634 0.000 1.114 211 A N -0.425 122.146 122.820 -0.415 0.000 2.019 211 A HA -0.145 4.175 4.320 -0.001 0.000 0.219 211 A C 1.158 178.745 177.584 0.004 0.000 1.164 211 A CA 1.073 52.845 52.037 -0.442 0.000 0.644 211 A CB -1.189 17.101 19.000 -1.184 0.000 0.805 211 A HN 0.667 nan 8.150 nan 0.000 0.449 212 E N -0.241 119.902 120.200 -0.094 0.000 2.415 212 E HA 0.386 4.735 4.350 -0.001 0.000 0.260 212 E C -0.493 176.088 176.600 -0.033 0.000 1.016 212 E CA 0.324 56.671 56.400 -0.087 0.000 0.924 212 E CB 0.033 29.641 29.700 -0.152 0.000 0.961 212 E HN 0.422 nan 8.360 nan 0.000 0.459 213 I N 3.094 123.628 120.570 -0.060 0.000 2.908 213 I HA 0.329 4.499 4.170 -0.001 0.000 0.300 213 I C -1.427 174.622 176.117 -0.113 0.000 1.385 213 I CA -0.415 60.813 61.300 -0.120 0.000 1.004 213 I CB 2.374 40.143 38.000 -0.385 0.000 1.309 213 I HN 0.512 nan 8.210 nan 0.000 0.449 214 T N 6.534 121.021 114.554 -0.111 0.000 2.848 214 T HA 0.586 4.936 4.350 -0.001 0.000 0.285 214 T C -0.887 173.752 174.700 -0.101 0.000 0.995 214 T CA -0.442 61.605 62.100 -0.089 0.000 0.970 214 T CB 1.358 70.187 68.868 -0.064 0.000 0.976 214 T HN 0.277 nan 8.240 nan 0.000 0.441 215 L N 3.901 125.063 121.223 -0.100 0.000 2.356 215 L HA 0.700 5.039 4.340 -0.001 0.000 0.277 215 L C 0.166 176.971 176.870 -0.109 0.000 0.996 215 L CA -0.792 53.969 54.840 -0.133 0.000 0.822 215 L CB 1.871 43.843 42.059 -0.144 0.000 1.256 215 L HN 0.782 nan 8.230 nan 0.000 0.413 216 T N -2.220 112.261 114.554 -0.123 0.000 2.903 216 T HA 0.551 4.900 4.350 -0.001 0.000 0.299 216 T C -1.187 173.478 174.700 -0.058 0.000 1.093 216 T CA -0.753 61.327 62.100 -0.033 0.000 1.002 216 T CB 1.492 70.373 68.868 0.022 0.000 1.127 216 T HN 0.345 nan 8.240 nan 0.000 0.488 217 W N 1.002 122.391 121.300 0.149 0.000 2.496 217 W HA 0.595 5.254 4.660 -0.001 0.000 0.327 217 W C 0.304 176.941 176.519 0.197 0.000 1.086 217 W CA -0.584 56.882 57.345 0.201 0.000 1.222 217 W CB 1.628 31.196 29.460 0.180 0.000 1.304 217 W HN 0.630 nan 8.180 nan 0.000 0.547 218 Q N 2.436 122.558 119.800 0.535 0.000 2.387 218 Q HA 0.519 4.859 4.340 -0.001 0.000 0.273 218 Q C -0.634 175.499 176.000 0.221 0.000 1.089 218 Q CA -1.284 54.705 55.803 0.309 0.000 0.824 218 Q CB 2.876 31.755 28.738 0.235 0.000 1.367 218 Q HN 0.301 nan 8.270 nan 0.000 0.443 219 R N 1.741 122.248 120.500 0.013 0.000 2.480 219 R HA 0.142 4.482 4.340 -0.001 0.000 0.306 219 R C -1.103 175.118 176.300 -0.132 0.000 0.958 219 R CA -0.172 55.774 56.100 -0.257 0.000 0.861 219 R CB 0.763 30.789 30.300 -0.458 0.000 1.171 219 R HN 0.714 nan 8.270 nan 0.000 0.445 220 D N 3.390 123.723 120.400 -0.112 0.000 2.737 220 D HA -0.197 4.443 4.640 -0.001 0.000 0.233 220 D C 0.772 177.069 176.300 -0.006 0.000 1.155 220 D CA 1.813 55.788 54.000 -0.042 0.000 0.667 220 D CB -1.134 39.635 40.800 -0.051 0.000 1.060 220 D HN 1.062 nan 8.370 nan 0.000 0.427 221 G N -0.247 108.570 108.800 0.028 0.000 2.155 221 G HA2 -0.346 3.613 3.960 -0.001 0.000 0.257 221 G HA3 -0.346 3.613 3.960 -0.001 0.000 0.257 221 G C 0.056 174.954 174.900 -0.003 0.000 0.983 221 G CA 0.748 45.865 45.100 0.028 0.000 0.676 221 G HN 0.761 nan 8.290 nan 0.000 0.528 222 E N 0.840 121.039 120.200 -0.002 0.000 2.191 222 E HA 0.487 4.837 4.350 -0.001 0.000 0.278 222 E C -0.923 175.687 176.600 0.016 0.000 0.972 222 E CA -1.068 55.329 56.400 -0.005 0.000 0.804 222 E CB 1.434 31.128 29.700 -0.010 0.000 1.110 222 E HN 0.147 nan 8.360 nan 0.000 0.394 223 D N 2.604 123.012 120.400 0.014 0.000 2.488 223 D HA -0.038 4.602 4.640 -0.001 0.000 0.238 223 D C -0.362 175.984 176.300 0.076 0.000 1.138 223 D CA 0.715 54.742 54.000 0.045 0.000 0.873 223 D CB 1.038 41.852 40.800 0.024 0.000 1.183 223 D HN 0.434 nan 8.370 nan 0.000 0.458 224 Q N 1.021 120.906 119.800 0.141 0.000 2.309 224 Q HA 0.303 4.642 4.340 -0.001 0.000 0.270 224 Q C -0.325 175.777 176.000 0.169 0.000 1.023 224 Q CA -0.409 55.487 55.803 0.154 0.000 0.758 224 Q CB 1.748 30.618 28.738 0.219 0.000 1.247 224 Q HN 0.299 nan 8.270 nan 0.000 0.455 225 T N 1.932 116.551 114.554 0.109 0.000 2.964 225 T HA 0.163 4.512 4.350 -0.001 0.000 0.250 225 T C -0.242 174.495 174.700 0.062 0.000 0.982 225 T CA 0.115 62.271 62.100 0.094 0.000 0.959 225 T CB 0.276 69.185 68.868 0.068 0.000 1.141 225 T HN 0.671 nan 8.240 nan 0.000 0.494 226 Q N 1.490 121.318 119.800 0.048 0.000 2.352 226 Q HA 0.092 4.431 4.340 -0.001 0.000 0.260 226 Q C -0.560 175.445 176.000 0.008 0.000 0.976 226 Q CA 0.360 56.179 55.803 0.026 0.000 0.881 226 Q CB 0.314 29.066 28.738 0.024 0.000 1.235 226 Q HN 0.258 nan 8.270 nan 0.000 0.419 227 D N 1.752 122.146 120.400 -0.011 0.000 2.981 227 D HA -0.143 4.497 4.640 -0.001 0.000 0.223 227 D C -0.988 175.265 176.300 -0.078 0.000 1.151 227 D CA 1.183 55.156 54.000 -0.046 0.000 0.827 227 D CB -1.310 39.453 40.800 -0.062 0.000 1.101 227 D HN 0.484 nan 8.370 nan 0.000 0.426 228 T N 0.266 114.802 114.554 -0.030 0.000 2.912 228 T HA 0.494 4.844 4.350 -0.001 0.000 0.288 228 T C -0.467 174.263 174.700 0.050 0.000 1.030 228 T CA -0.529 61.568 62.100 -0.006 0.000 1.020 228 T CB 2.846 71.756 68.868 0.070 0.000 1.056 228 T HN 0.149 nan 8.240 nan 0.000 0.480 229 E N 2.113 122.382 120.200 0.115 0.000 2.314 229 E HA 0.610 4.959 4.350 -0.001 0.000 0.272 229 E C -1.938 174.720 176.600 0.097 0.000 0.884 229 E CA -0.793 55.673 56.400 0.110 0.000 0.753 229 E CB 1.629 31.434 29.700 0.175 0.000 1.213 229 E HN 0.339 nan 8.360 nan 0.000 0.432 230 L N 5.536 126.715 121.223 -0.074 0.000 2.406 230 L HA 0.421 4.761 4.340 -0.001 0.000 0.272 230 L C -1.115 175.528 176.870 -0.379 0.000 0.980 230 L CA -0.741 53.987 54.840 -0.188 0.000 0.831 230 L CB 1.636 43.649 42.059 -0.077 0.000 1.253 230 L HN 0.444 nan 8.230 nan 0.000 0.406 231 V N 1.217 120.701 119.914 -0.717 0.000 2.904 231 V HA 0.533 4.653 4.120 -0.001 0.000 0.305 231 V C 0.379 176.250 176.094 -0.372 0.000 1.067 231 V CA -0.764 61.142 62.300 -0.656 0.000 1.044 231 V CB 0.965 32.153 31.823 -1.058 0.000 1.050 231 V HN 0.826 nan 8.190 nan 0.000 0.475 232 E N 1.207 121.260 120.200 -0.245 0.000 2.442 232 E HA 0.126 4.475 4.350 -0.001 0.000 0.262 232 E C 0.068 176.608 176.600 -0.100 0.000 1.004 232 E CA 0.089 56.405 56.400 -0.139 0.000 0.928 232 E CB 0.445 30.088 29.700 -0.095 0.000 0.937 232 E HN 0.844 nan 8.360 nan 0.000 0.446 233 T N 3.825 118.361 114.554 -0.030 0.000 2.928 233 T HA 0.081 4.431 4.350 -0.001 0.000 0.305 233 T C 0.257 175.017 174.700 0.101 0.000 1.035 233 T CA 0.232 62.378 62.100 0.076 0.000 1.145 233 T CB 0.144 69.068 68.868 0.092 0.000 0.963 233 T HN 0.419 nan 8.240 nan 0.000 0.545 234 R N 2.988 123.592 120.500 0.173 0.000 2.744 234 R HA 0.575 4.915 4.340 -0.001 0.000 0.279 234 R C -3.269 173.156 176.300 0.208 0.000 0.977 234 R CA -2.486 53.712 56.100 0.163 0.000 0.906 234 R CB 1.435 31.789 30.300 0.090 0.000 1.197 234 R HN 0.273 nan 8.270 nan 0.000 0.463 235 P HA 0.079 nan 4.420 nan 0.000 0.276 235 P C -0.001 177.208 177.300 -0.152 0.000 1.230 235 P CA -0.128 62.889 63.100 -0.138 0.000 0.776 235 P CB 1.648 33.307 31.700 -0.068 0.000 0.888 236 A N 3.263 125.925 122.820 -0.264 0.000 2.016 236 A HA 0.252 4.571 4.320 -0.001 0.000 0.217 236 A C 1.710 179.222 177.584 -0.121 0.000 1.162 236 A CA 1.514 53.463 52.037 -0.147 0.000 0.662 236 A CB -1.243 17.662 19.000 -0.158 0.000 0.812 236 A HN 0.695 nan 8.150 nan 0.000 0.450 237 G N -0.111 108.592 108.800 -0.163 0.000 2.213 237 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.226 237 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.226 237 G C 0.378 175.212 174.900 -0.111 0.000 0.992 237 G CA 0.802 45.834 45.100 -0.113 0.000 0.632 237 G HN 0.825 nan 8.290 nan 0.000 0.511 238 D N 0.049 120.370 120.400 -0.132 0.000 2.402 238 D HA 0.438 5.078 4.640 -0.001 0.000 0.216 238 D C 1.677 177.901 176.300 -0.127 0.000 1.128 238 D CA 0.496 54.431 54.000 -0.108 0.000 0.833 238 D CB -0.296 40.454 40.800 -0.084 0.000 0.971 238 D HN 1.590 nan 8.370 nan 0.000 0.503 239 G N -0.047 108.645 108.800 -0.180 0.000 2.175 239 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.244 239 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.244 239 G C 0.473 175.243 174.900 -0.216 0.000 0.982 239 G CA 0.500 45.495 45.100 -0.175 0.000 0.641 239 G HN 0.833 nan 8.290 nan 0.000 0.527 240 T N -1.933 112.428 114.554 -0.321 0.000 2.905 240 T HA 0.838 5.188 4.350 -0.001 0.000 0.283 240 T C -0.293 173.928 174.700 -0.797 0.000 1.031 240 T CA -0.908 60.996 62.100 -0.327 0.000 1.002 240 T CB 2.347 71.132 68.868 -0.137 0.000 1.200 240 T HN 0.429 nan 8.240 nan 0.000 0.560 241 F N -0.297 119.381 119.950 -0.453 0.000 2.611 241 F HA 0.653 5.180 4.527 -0.001 0.000 0.324 241 F C 0.306 175.563 175.800 -0.903 0.000 1.061 241 F CA -0.942 56.645 58.000 -0.689 0.000 0.954 241 F CB 2.488 41.039 39.000 -0.749 0.000 1.301 241 F HN 0.561 nan 8.300 nan 0.000 0.482 242 Q N 1.190 120.873 119.800 -0.194 0.000 2.421 242 Q HA 0.609 4.948 4.340 -0.001 0.000 0.280 242 Q C -1.457 174.777 176.000 0.390 0.000 1.085 242 Q CA -1.268 54.645 55.803 0.184 0.000 0.807 242 Q CB 3.815 32.700 28.738 0.245 0.000 1.405 242 Q HN 0.523 nan 8.270 nan 0.000 0.419 243 K N 1.478 122.179 120.400 0.503 0.000 2.587 243 K HA 0.488 4.808 4.320 -0.001 0.000 0.276 243 K C -1.981 174.709 176.600 0.150 0.000 0.956 243 K CA -0.603 55.821 56.287 0.227 0.000 0.857 243 K CB 1.927 34.562 32.500 0.224 0.000 1.431 243 K HN 0.738 nan 8.250 nan 0.000 0.420 244 W N 0.917 122.106 121.300 -0.185 0.000 3.083 244 W HA 0.823 5.483 4.660 -0.001 0.000 0.333 244 W C -1.864 174.513 176.519 -0.236 0.000 1.217 244 W CA -1.076 56.022 57.345 -0.411 0.000 1.170 244 W CB 1.325 30.132 29.460 -1.089 0.000 1.437 244 W HN 0.677 nan 8.180 nan 0.000 0.557 245 A N 1.299 124.301 122.820 0.305 0.000 2.414 245 A HA 0.925 5.244 4.320 -0.001 0.000 0.306 245 A C -1.384 176.624 177.584 0.707 0.000 1.054 245 A CA -0.518 51.769 52.037 0.416 0.000 0.724 245 A CB 1.477 20.596 19.000 0.199 0.000 1.267 245 A HN 1.345 nan 8.150 nan 0.000 0.418 246 A N 0.480 123.698 122.820 0.664 0.000 2.469 246 A HA 0.863 5.183 4.320 -0.001 0.000 0.299 246 A C -1.258 176.269 177.584 -0.094 0.000 1.098 246 A CA -0.582 51.641 52.037 0.311 0.000 0.737 246 A CB 1.699 20.748 19.000 0.081 0.000 1.312 246 A HN 2.125 nan 8.150 nan 0.000 0.414 247 V N 1.513 121.089 119.914 -0.563 0.000 2.760 247 V HA 0.614 4.734 4.120 -0.001 0.000 0.309 247 V C -1.170 174.583 176.094 -0.569 0.000 1.077 247 V CA -0.475 61.398 62.300 -0.712 0.000 0.910 247 V CB 2.071 33.145 31.823 -1.249 0.000 1.008 247 V HN 0.859 nan 8.190 nan 0.000 0.424 248 V N 7.015 126.693 119.914 -0.393 0.000 2.407 248 V HA 0.617 4.737 4.120 -0.001 0.000 0.278 248 V C 0.057 175.931 176.094 -0.367 0.000 1.037 248 V CA -0.005 62.096 62.300 -0.331 0.000 0.900 248 V CB 1.434 33.139 31.823 -0.198 0.000 0.983 248 V HN 0.932 nan 8.190 nan 0.000 0.459 249 V N 3.659 123.330 119.914 -0.404 0.000 3.001 249 V HA 0.781 4.900 4.120 -0.001 0.000 0.314 249 V C -2.866 173.134 176.094 -0.156 0.000 1.099 249 V CA -2.934 59.140 62.300 -0.377 0.000 0.989 249 V CB 2.146 33.523 31.823 -0.742 0.000 1.040 249 V HN 0.650 nan 8.190 nan 0.000 0.434 250 P HA 0.263 nan 4.420 nan 0.000 0.271 250 P C -0.027 177.285 177.300 0.021 0.000 1.216 250 P CA 0.214 63.323 63.100 0.015 0.000 0.776 250 P CB 0.531 32.266 31.700 0.057 0.000 0.881 251 S N 2.149 117.864 115.700 0.024 0.000 2.642 251 S HA 0.194 4.663 4.470 -0.001 0.000 0.308 251 S C 1.670 176.307 174.600 0.060 0.000 1.255 251 S CA 1.396 59.618 58.200 0.037 0.000 1.057 251 S CB -0.852 62.363 63.200 0.025 0.000 0.785 251 S HN 0.939 nan 8.310 nan 0.000 0.500 252 G N 2.750 111.596 108.800 0.078 0.000 2.179 252 G HA2 -0.279 3.680 3.960 -0.001 0.000 0.260 252 G HA3 -0.279 3.680 3.960 -0.001 0.000 0.260 252 G C 0.416 175.384 174.900 0.112 0.000 0.977 252 G CA 0.508 45.661 45.100 0.088 0.000 0.641 252 G HN 0.702 nan 8.290 nan 0.000 0.533 253 Q N -0.512 119.368 119.800 0.134 0.000 2.219 253 Q HA 0.263 4.603 4.340 -0.001 0.000 0.209 253 Q C 1.768 177.952 176.000 0.307 0.000 0.854 253 Q CA 0.328 56.249 55.803 0.198 0.000 0.960 253 Q CB 0.299 29.169 28.738 0.219 0.000 1.116 253 Q HN 0.573 nan 8.270 nan 0.000 0.500 254 E N 1.206 121.549 120.200 0.237 0.000 2.114 254 E HA -0.228 4.121 4.350 -0.001 0.000 0.199 254 E C 1.671 178.508 176.600 0.395 0.000 1.008 254 E CA 1.221 57.788 56.400 0.278 0.000 0.810 254 E CB 0.060 29.929 29.700 0.282 0.000 0.739 254 E HN 0.235 nan 8.360 nan 0.000 0.456 255 Q N -0.050 119.932 119.800 0.304 0.000 2.488 255 Q HA -0.008 4.332 4.340 -0.001 0.000 0.211 255 Q C 1.651 177.774 176.000 0.206 0.000 0.967 255 Q CA 0.546 56.498 55.803 0.248 0.000 0.926 255 Q CB 0.097 28.933 28.738 0.164 0.000 0.992 255 Q HN 0.269 nan 8.270 nan 0.000 0.506 256 R N -0.271 120.346 120.500 0.194 0.000 2.189 256 R HA -0.003 4.337 4.340 -0.001 0.000 0.218 256 R C 0.085 176.350 176.300 -0.058 0.000 1.074 256 R CA 0.380 56.479 56.100 -0.002 0.000 0.991 256 R CB 0.076 30.260 30.300 -0.195 0.000 0.883 256 R HN 0.243 nan 8.270 nan 0.000 0.457 257 Y N 0.581 120.984 120.300 0.172 0.000 2.323 257 Y HA 0.177 4.726 4.550 -0.001 0.000 0.331 257 Y C 0.671 176.786 175.900 0.358 0.000 1.092 257 Y CA -0.469 57.787 58.100 0.260 0.000 1.150 257 Y CB 1.607 40.167 38.460 0.166 0.000 1.200 257 Y HN -0.119 nan 8.280 nan 0.000 0.472 258 T N -0.690 114.179 114.554 0.525 0.000 2.893 258 T HA 0.467 4.817 4.350 -0.001 0.000 0.293 258 T C -0.989 173.732 174.700 0.035 0.000 1.027 258 T CA -0.882 61.361 62.100 0.239 0.000 0.988 258 T CB 1.132 70.032 68.868 0.053 0.000 1.043 258 T HN 0.776 nan 8.240 nan 0.000 0.461 259 c N 3.995 122.327 118.600 -0.447 0.000 2.341 259 c HA 0.630 5.200 4.570 -0.001 0.000 0.338 259 c C -0.474 173.197 174.090 -0.699 0.000 1.257 259 c CA -0.341 55.482 56.329 -0.842 0.000 1.883 259 c CB -0.614 41.247 42.510 -1.082 0.000 2.334 259 c HN 0.996 nan 8.230 nan 0.000 0.524 260 H N 4.148 123.052 119.070 -0.277 0.000 2.547 260 H HA 0.534 5.089 4.556 -0.001 0.000 0.342 260 H C -0.906 174.327 175.328 -0.159 0.000 1.048 260 H CA -0.295 55.663 56.048 -0.150 0.000 1.204 260 H CB 1.858 31.565 29.762 -0.093 0.000 1.493 260 H HN 0.520 nan 8.280 nan 0.000 0.511 261 V N 4.144 124.030 119.914 -0.047 0.000 2.444 261 V HA 0.234 4.354 4.120 -0.001 0.000 0.294 261 V C -0.282 175.792 176.094 -0.034 0.000 1.022 261 V CA -0.765 61.489 62.300 -0.076 0.000 0.850 261 V CB 1.868 33.632 31.823 -0.099 0.000 0.992 261 V HN 0.712 nan 8.190 nan 0.000 0.426 262 Q N 4.013 123.788 119.800 -0.041 0.000 2.333 262 Q HA 0.648 4.988 4.340 -0.001 0.000 0.267 262 Q C -1.004 174.999 176.000 0.005 0.000 1.012 262 Q CA -0.583 55.210 55.803 -0.017 0.000 0.824 262 Q CB 2.603 31.323 28.738 -0.030 0.000 1.290 262 Q HN 0.837 nan 8.270 nan 0.000 0.449 263 H N 1.025 120.038 119.070 -0.096 0.000 3.094 263 H HA 0.024 4.579 4.556 -0.001 0.000 0.346 263 H C -0.115 175.185 175.328 -0.046 0.000 1.238 263 H CA -0.205 55.780 56.048 -0.104 0.000 1.209 263 H CB 1.959 31.632 29.762 -0.148 0.000 1.911 263 H HN 0.907 nan 8.280 nan 0.000 0.540 264 E N 2.332 122.226 120.200 -0.510 0.000 2.130 264 E HA -0.134 4.216 4.350 -0.001 0.000 0.196 264 E C 1.407 178.001 176.600 -0.010 0.000 0.998 264 E CA 1.675 57.922 56.400 -0.256 0.000 0.806 264 E CB -0.340 29.153 29.700 -0.345 0.000 0.738 264 E HN 0.741 nan 8.360 nan 0.000 0.459 265 G N 0.399 109.341 108.800 0.236 0.000 2.848 265 G HA2 0.024 3.984 3.960 -0.001 0.000 0.208 265 G HA3 0.024 3.984 3.960 -0.001 0.000 0.208 265 G C 0.468 175.480 174.900 0.187 0.000 1.152 265 G CA -0.112 45.158 45.100 0.282 0.000 0.789 265 G HN 0.095 nan 8.290 nan 0.000 0.531 266 L N 0.688 122.006 121.223 0.157 0.000 2.277 266 L HA 0.294 4.633 4.340 -0.001 0.000 0.284 266 L C -1.495 175.406 176.870 0.052 0.000 1.028 266 L CA -1.845 53.049 54.840 0.089 0.000 0.835 266 L CB 2.198 44.302 42.059 0.076 0.000 1.215 266 L HN -0.107 nan 8.230 nan 0.000 0.425 267 P HA -0.110 nan 4.420 nan 0.000 0.216 267 P C -0.216 177.097 177.300 0.021 0.000 1.153 267 P CA 1.387 64.504 63.100 0.029 0.000 0.858 267 P CB 0.272 31.989 31.700 0.028 0.000 0.789 268 K N -1.541 118.874 120.400 0.024 0.000 2.318 268 K HA 0.439 4.758 4.320 -0.001 0.000 0.249 268 K C -2.660 173.955 176.600 0.025 0.000 0.942 268 K CA -2.463 53.837 56.287 0.021 0.000 0.808 268 K CB 1.107 33.620 32.500 0.022 0.000 1.189 268 K HN -0.228 nan 8.250 nan 0.000 0.428 269 P HA 0.032 nan 4.420 nan 0.000 0.267 269 P C -0.851 176.468 177.300 0.031 0.000 1.200 269 P CA -0.081 63.036 63.100 0.030 0.000 0.772 269 P CB 0.447 32.172 31.700 0.042 0.000 0.855 270 L N 1.638 122.868 121.223 0.012 0.000 2.375 270 L HA 0.374 4.714 4.340 -0.001 0.000 0.271 270 L C 0.581 177.423 176.870 -0.047 0.000 1.107 270 L CA -0.033 54.802 54.840 -0.009 0.000 0.806 270 L CB 0.756 42.804 42.059 -0.018 0.000 1.146 270 L HN 0.287 nan 8.230 nan 0.000 0.447 271 T N 3.613 118.126 114.554 -0.068 0.000 2.786 271 T HA 0.624 4.973 4.350 -0.001 0.000 0.283 271 T C -0.486 174.126 174.700 -0.148 0.000 0.992 271 T CA -0.411 61.573 62.100 -0.193 0.000 0.954 271 T CB 1.189 69.999 68.868 -0.096 0.000 0.934 271 T HN 0.139 nan 8.240 nan 0.000 0.440 272 L N 2.985 124.087 121.223 -0.201 0.000 2.342 272 L HA 0.727 5.066 4.340 -0.001 0.000 0.271 272 L C 0.155 177.028 176.870 0.004 0.000 1.008 272 L CA -0.622 54.176 54.840 -0.070 0.000 0.818 272 L CB 1.837 43.867 42.059 -0.049 0.000 1.296 272 L HN 0.426 nan 8.230 nan 0.000 0.427 273 R N 1.301 121.859 120.500 0.098 0.000 2.698 273 R HA 0.249 4.588 4.340 -0.001 0.000 0.275 273 R C -1.494 174.962 176.300 0.260 0.000 1.001 273 R CA -0.730 55.487 56.100 0.195 0.000 0.896 273 R CB 1.691 32.071 30.300 0.133 0.000 1.218 273 R HN 0.777 nan 8.270 nan 0.000 0.462 274 W N 4.445 125.834 121.300 0.148 0.000 2.322 274 W HA 0.056 4.716 4.660 -0.001 0.000 0.328 274 W C -0.875 175.686 176.519 0.070 0.000 1.395 274 W CA 0.346 57.765 57.345 0.123 0.000 1.267 274 W CB 0.711 30.258 29.460 0.146 0.000 1.259 274 W HN 0.611 nan 8.180 nan 0.000 0.560 275 E N 8.397 128.062 120.200 -0.892 0.000 2.489 275 E HA 0.243 4.593 4.350 -0.001 0.000 0.232 275 E C -1.904 173.924 176.600 -1.285 0.000 0.990 275 E CA -1.809 54.109 56.400 -0.803 0.000 0.768 275 E CB 0.892 30.357 29.700 -0.393 0.000 1.270 275 E HN 0.229 nan 8.360 nan 0.000 0.423 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.630 63.100 -0.782 0.000 0.800 276 P CB 0.000 31.508 31.700 -0.321 0.000 0.726