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 3i60_1_A DATA FIRST_RESID 6 DATA SEQUENCE GAGPEMVRGQ VFDVGPRYTN LSYIGEGAYG MVCSAYDNVN KVRVAIKKIS DATA SEQUENCE PFEHQTYCQR TLREIKILLR FRHENIIGIN DIIRAPTIEQ MKDVYIVQDL DATA SEQUENCE METDLYKLLK TQHLSNDHIC YFLYQILRGL KYIHSANVLH RDLKPSNLLL DATA SEQUENCE NTTCDLKICD FGLARVADXX XXXXXXXXXX XATRWYRAPE IMLNXXXYTK DATA SEQUENCE SIDIWSVGCI LAEMLSNRPI FPGKHYLDQL NHILGILGSP SQEDLNCIIN DATA SEQUENCE LKARNYLLSL PHKNKVPWNR LFPNADSKAL DLLDKMLTFN PHKRIEVEQA DATA SEQUENCE LAHPYLEQYY DPSDEPIAEA PFKFDMELDD LPKEKLKELI FEETARFQPG DATA SEQUENCE Y 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 6 G C 0.000 174.910 174.900 0.016 0.000 0.946 6 G CA 0.000 45.109 45.100 0.015 0.000 0.502 7 A N 0.120 122.951 122.820 0.018 0.000 1.898 7 A HA 0.634 4.951 4.320 -0.006 0.000 0.214 7 A C 1.826 179.424 177.584 0.024 0.000 1.183 7 A CA 1.989 54.038 52.037 0.021 0.000 0.622 7 A CB -0.764 18.249 19.000 0.022 0.000 0.824 7 A HN 2.884 nan 8.150 nan 0.000 0.444 8 G N -1.353 107.463 108.800 0.027 0.000 2.712 8 G HA2 0.097 4.053 3.960 -0.006 0.000 0.683 8 G HA3 0.097 4.053 3.960 -0.006 0.000 0.683 8 G C -2.862 172.061 174.900 0.038 0.000 1.320 8 G CA -0.527 44.592 45.100 0.031 0.000 0.847 8 G HN 0.402 nan 8.290 nan 0.000 0.553 9 P HA 0.438 nan 4.420 nan 0.000 0.268 9 P C 0.219 177.558 177.300 0.065 0.000 1.205 9 P CA 0.036 63.169 63.100 0.056 0.000 0.771 9 P CB 0.701 32.440 31.700 0.064 0.000 0.858 10 E N 1.182 121.428 120.200 0.077 0.000 2.371 10 E HA 0.503 4.849 4.350 -0.006 0.000 0.257 10 E C -0.295 176.387 176.600 0.136 0.000 1.134 10 E CA -0.022 56.432 56.400 0.090 0.000 0.919 10 E CB 0.493 30.244 29.700 0.085 0.000 1.025 10 E HN 0.354 nan 8.360 nan 0.000 0.438 11 M N 1.486 121.156 119.600 0.117 0.000 2.365 11 M HA 0.386 4.862 4.480 -0.006 0.000 0.287 11 M C -2.063 174.294 176.300 0.095 0.000 1.154 11 M CA -0.667 54.717 55.300 0.139 0.000 0.941 11 M CB 1.866 34.524 32.600 0.097 0.000 1.704 11 M HN 0.273 nan 8.290 nan 0.000 0.479 12 V N 4.863 124.857 119.914 0.134 0.000 2.524 12 V HA 0.517 4.633 4.120 -0.006 0.000 0.297 12 V C -0.368 175.791 176.094 0.107 0.000 1.035 12 V CA -0.575 61.765 62.300 0.065 0.000 0.867 12 V CB 1.865 33.651 31.823 -0.063 0.000 1.004 12 V HN 0.984 nan 8.190 nan 0.000 0.426 13 R N 3.636 124.168 120.500 0.054 0.000 3.205 13 R HA -0.223 4.113 4.340 -0.006 0.000 0.249 13 R C 1.272 177.605 176.300 0.055 0.000 0.937 13 R CA 0.674 56.792 56.100 0.029 0.000 0.641 13 R CB -1.568 28.724 30.300 -0.013 0.000 1.114 13 R HN 1.638 nan 8.270 nan 0.000 0.451 14 G N -0.203 108.633 108.800 0.059 0.000 2.228 14 G HA2 -0.431 3.525 3.960 -0.006 0.000 0.270 14 G HA3 -0.431 3.525 3.960 -0.006 0.000 0.270 14 G C 0.092 175.046 174.900 0.090 0.000 0.976 14 G CA 0.946 46.084 45.100 0.062 0.000 0.636 14 G HN 0.585 nan 8.290 nan 0.000 0.542 15 Q N 0.251 120.131 119.800 0.132 0.000 2.290 15 Q HA 0.619 4.955 4.340 -0.006 0.000 0.259 15 Q C 0.461 176.603 176.000 0.236 0.000 0.941 15 Q CA -0.703 55.200 55.803 0.167 0.000 0.912 15 Q CB 1.758 30.612 28.738 0.193 0.000 1.244 15 Q HN 0.472 nan 8.270 nan 0.000 0.441 16 V N 5.271 125.290 119.914 0.175 0.000 2.788 16 V HA 0.053 4.169 4.120 -0.006 0.000 0.307 16 V C -0.941 175.306 176.094 0.254 0.000 1.069 16 V CA 0.943 63.357 62.300 0.189 0.000 1.173 16 V CB 0.141 32.040 31.823 0.127 0.000 0.925 16 V HN 0.815 nan 8.190 nan 0.000 0.492 17 F N 4.821 124.836 119.950 0.108 0.000 2.809 17 F HA 0.348 4.871 4.527 -0.006 0.000 0.369 17 F C 0.124 175.831 175.800 -0.155 0.000 1.225 17 F CA -0.844 57.180 58.000 0.041 0.000 1.201 17 F CB 1.061 40.067 39.000 0.010 0.000 1.527 17 F HN 0.552 nan 8.300 nan 0.000 0.565 18 D N 2.647 122.982 120.400 -0.109 0.000 2.688 18 D HA 0.101 4.738 4.640 -0.006 0.000 0.228 18 D C 0.624 176.756 176.300 -0.281 0.000 1.116 18 D CA 0.266 54.216 54.000 -0.083 0.000 1.023 18 D CB 0.360 41.200 40.800 0.067 0.000 1.100 18 D HN 0.227 nan 8.370 nan 0.000 0.487 19 V N 0.621 120.381 119.914 -0.258 0.000 3.140 19 V HA 0.556 4.672 4.120 -0.006 0.000 0.379 19 V C 1.230 177.351 176.094 0.045 0.000 1.296 19 V CA -0.143 62.033 62.300 -0.207 0.000 1.351 19 V CB -0.576 31.132 31.823 -0.192 0.000 1.311 19 V HN 0.393 nan 8.190 nan 0.000 0.508 20 G N 2.730 111.540 108.800 0.018 0.000 2.668 20 G HA2 -0.226 3.730 3.960 -0.006 0.000 0.266 20 G HA3 -0.226 3.730 3.960 -0.006 0.000 0.266 20 G C -0.921 173.997 174.900 0.029 0.000 1.328 20 G CA 0.232 45.354 45.100 0.036 0.000 0.911 20 G HN 0.504 nan 8.290 nan 0.000 0.567 21 P HA 0.070 nan 4.420 nan 0.000 0.245 21 P C 1.438 178.694 177.300 -0.073 0.000 1.206 21 P CA 0.800 63.891 63.100 -0.016 0.000 0.781 21 P CB 0.151 31.843 31.700 -0.013 0.000 0.994 22 R N -0.574 119.828 120.500 -0.162 0.000 2.119 22 R HA -0.027 4.309 4.340 -0.006 0.000 0.222 22 R C -0.029 175.949 176.300 -0.537 0.000 1.088 22 R CA 0.825 56.677 56.100 -0.414 0.000 0.984 22 R CB -0.081 29.833 30.300 -0.644 0.000 0.884 22 R HN 0.088 nan 8.270 nan 0.000 0.447 23 Y N 0.504 120.784 120.300 -0.033 0.000 2.328 23 Y HA 0.312 4.858 4.550 -0.006 0.000 0.337 23 Y C 0.045 175.946 175.900 0.002 0.000 0.966 23 Y CA -0.650 57.433 58.100 -0.030 0.000 1.136 23 Y CB 1.986 40.419 38.460 -0.045 0.000 1.170 23 Y HN 0.007 nan 8.280 nan 0.000 0.470 24 T N -1.398 113.260 114.554 0.174 0.000 2.804 24 T HA 0.408 4.755 4.350 -0.006 0.000 0.290 24 T C -0.379 174.396 174.700 0.126 0.000 1.099 24 T CA -1.310 60.866 62.100 0.128 0.000 1.011 24 T CB 1.467 70.406 68.868 0.118 0.000 1.291 24 T HN 0.648 nan 8.240 nan 0.000 0.523 25 N N 0.797 119.538 118.700 0.070 0.000 2.727 25 N HA -0.117 4.619 4.740 -0.006 0.000 0.251 25 N C -0.646 174.872 175.510 0.014 0.000 1.040 25 N CA 0.130 53.203 53.050 0.039 0.000 0.712 25 N CB -1.179 37.336 38.487 0.047 0.000 0.912 25 N HN 0.580 nan 8.380 nan 0.000 0.545 26 L N 0.694 121.902 121.223 -0.025 0.000 2.416 26 L HA 0.264 4.600 4.340 -0.006 0.000 0.272 26 L C 0.734 177.553 176.870 -0.084 0.000 1.161 26 L CA 0.347 55.129 54.840 -0.096 0.000 0.845 26 L CB 1.025 42.965 42.059 -0.197 0.000 1.119 26 L HN 0.069 nan 8.230 nan 0.000 0.464 27 S N 1.357 117.001 115.700 -0.094 0.000 2.538 27 S HA 0.295 4.761 4.470 -0.006 0.000 0.288 27 S C -0.819 173.744 174.600 -0.063 0.000 1.108 27 S CA -0.583 57.588 58.200 -0.048 0.000 0.971 27 S CB 1.397 64.585 63.200 -0.019 0.000 1.041 27 S HN 0.420 nan 8.310 nan 0.000 0.483 28 Y N 4.288 124.521 120.300 -0.112 0.000 2.717 28 Y HA 0.159 4.705 4.550 -0.007 0.000 0.330 28 Y C 1.034 176.895 175.900 -0.064 0.000 1.217 28 Y CA 0.590 58.633 58.100 -0.094 0.000 1.506 28 Y CB 0.181 38.605 38.460 -0.059 0.000 1.268 28 Y HN 0.698 nan 8.280 nan 0.000 0.561 29 I N 2.502 122.667 120.570 -0.675 0.000 4.442 29 I HA 0.694 4.860 4.170 -0.006 0.000 0.331 29 I C 0.475 176.244 176.117 -0.581 0.000 1.364 29 I CA 0.265 61.298 61.300 -0.445 0.000 1.207 29 I CB 0.539 38.402 38.000 -0.227 0.000 1.298 29 I HN 0.732 nan 8.210 nan 0.000 0.463 30 G N 1.766 109.868 108.800 -1.163 0.000 2.321 30 G HA2 0.387 4.343 3.960 -0.006 0.000 0.298 30 G HA3 0.387 4.343 3.960 -0.006 0.000 0.298 30 G C -1.983 172.660 174.900 -0.429 0.000 1.385 30 G CA -0.258 44.480 45.100 -0.603 0.000 0.856 30 G HN 0.465 nan 8.290 nan 0.000 0.584 31 E N -1.196 118.944 120.200 -0.100 0.000 2.458 31 E HA 0.797 5.143 4.350 -0.006 0.000 0.278 31 E C -0.020 176.510 176.600 -0.115 0.000 1.004 31 E CA -0.706 55.674 56.400 -0.033 0.000 0.823 31 E CB 1.816 31.592 29.700 0.127 0.000 1.396 31 E HN 1.403 nan 8.360 nan 0.000 0.463 32 G N -0.650 108.047 108.800 -0.171 0.000 3.135 32 G HA2 0.528 4.484 3.960 -0.006 0.000 0.278 32 G HA3 0.528 4.484 3.960 -0.006 0.000 0.278 32 G C 0.226 174.965 174.900 -0.267 0.000 1.302 32 G CA -0.235 44.707 45.100 -0.263 0.000 0.880 32 G HN 0.560 nan 8.290 nan 0.000 0.574 33 A N -1.126 121.480 122.820 -0.356 0.000 1.897 33 A HA 0.168 4.485 4.320 -0.006 0.000 0.215 33 A C 1.334 178.787 177.584 -0.218 0.000 1.181 33 A CA 2.007 53.905 52.037 -0.233 0.000 0.620 33 A CB -0.651 18.251 19.000 -0.163 0.000 0.821 33 A HN 1.190 nan 8.150 nan 0.000 0.443 34 Y N -2.999 117.069 120.300 -0.387 0.000 2.672 34 Y HA 0.616 5.162 4.550 -0.006 0.000 0.272 34 Y C 0.318 176.067 175.900 -0.251 0.000 1.055 34 Y CA -0.684 57.201 58.100 -0.358 0.000 1.151 34 Y CB -0.207 37.878 38.460 -0.625 0.000 1.190 34 Y HN 0.330 nan 8.280 nan 0.000 0.574 35 G N 0.341 108.966 108.800 -0.291 0.000 2.341 35 G HA2 0.477 4.434 3.960 -0.006 0.000 0.299 35 G HA3 0.477 4.434 3.960 -0.006 0.000 0.299 35 G C -2.134 172.699 174.900 -0.112 0.000 1.274 35 G CA -0.989 43.986 45.100 -0.209 0.000 0.853 35 G HN 0.225 nan 8.290 nan 0.000 0.493 36 M N 0.237 119.821 119.600 -0.027 0.000 2.413 36 M HA 0.583 5.059 4.480 -0.006 0.000 0.287 36 M C -1.683 174.682 176.300 0.109 0.000 1.186 36 M CA -0.713 54.640 55.300 0.088 0.000 0.927 36 M CB 2.251 35.021 32.600 0.285 0.000 1.715 36 M HN 0.478 nan 8.290 nan 0.000 0.478 37 V N 2.752 122.625 119.914 -0.069 0.000 2.459 37 V HA 0.620 4.737 4.120 -0.006 0.000 0.295 37 V C -0.515 175.437 176.094 -0.236 0.000 1.029 37 V CA -0.574 61.661 62.300 -0.108 0.000 0.874 37 V CB 1.305 33.022 31.823 -0.177 0.000 0.985 37 V HN 0.971 nan 8.190 nan 0.000 0.438 38 C N 2.719 121.910 119.300 -0.183 0.000 2.779 38 C HA 0.796 5.252 4.460 -0.006 0.000 0.314 38 C C 0.579 175.460 174.990 -0.183 0.000 1.231 38 C CA -0.625 58.222 59.018 -0.284 0.000 1.652 38 C CB 2.262 29.677 27.740 -0.541 0.000 2.198 38 C HN 1.003 nan 8.230 nan 0.000 0.483 39 S N 1.166 116.775 115.700 -0.151 0.000 2.617 39 S HA 0.892 5.358 4.470 -0.006 0.000 0.283 39 S C -0.617 173.947 174.600 -0.060 0.000 1.189 39 S CA -0.315 57.835 58.200 -0.084 0.000 1.036 39 S CB 1.503 64.672 63.200 -0.051 0.000 1.014 39 S HN 1.459 nan 8.310 nan 0.000 0.522 40 A N 1.184 124.004 122.820 0.001 0.000 2.594 40 A HA 0.603 4.919 4.320 -0.006 0.000 0.295 40 A C -1.691 175.993 177.584 0.166 0.000 1.071 40 A CA -0.772 51.306 52.037 0.070 0.000 0.685 40 A CB 0.846 19.882 19.000 0.060 0.000 1.285 40 A HN 0.968 nan 8.150 nan 0.000 0.405 41 Y N 1.656 121.997 120.300 0.068 0.000 2.365 41 Y HA 0.437 4.983 4.550 -0.006 0.000 0.340 41 Y C -0.095 175.864 175.900 0.099 0.000 1.016 41 Y CA -0.290 57.848 58.100 0.063 0.000 1.196 41 Y CB 0.805 39.279 38.460 0.024 0.000 1.167 41 Y HN 0.666 nan 8.280 nan 0.000 0.509 42 D N 4.821 124.940 120.400 -0.468 0.000 2.313 42 D HA 0.025 4.661 4.640 -0.006 0.000 0.239 42 D C 0.517 176.253 176.300 -0.940 0.000 1.142 42 D CA -0.302 53.401 54.000 -0.495 0.000 0.847 42 D CB 0.479 41.179 40.800 -0.167 0.000 1.082 42 D HN 0.757 nan 8.370 nan 0.000 0.480 43 N N 3.262 121.564 118.700 -0.663 0.000 2.515 43 N HA -0.096 4.640 4.740 -0.006 0.000 0.185 43 N C 1.096 176.455 175.510 -0.252 0.000 1.109 43 N CA 0.444 53.249 53.050 -0.409 0.000 0.903 43 N CB 0.004 38.426 38.487 -0.109 0.000 0.969 43 N HN 0.226 nan 8.380 nan 0.000 0.450 44 V N 1.213 120.962 119.914 -0.276 0.000 2.326 44 V HA -0.016 4.100 4.120 -0.006 0.000 0.237 44 V C 1.557 177.572 176.094 -0.132 0.000 1.044 44 V CA 1.408 63.609 62.300 -0.165 0.000 1.035 44 V CB -0.895 30.839 31.823 -0.148 0.000 0.675 44 V HN 0.262 nan 8.190 nan 0.000 0.470 45 N N -0.176 118.441 118.700 -0.138 0.000 2.550 45 N HA -0.042 4.695 4.740 -0.006 0.000 0.186 45 N C 0.150 175.607 175.510 -0.089 0.000 1.110 45 N CA 0.154 53.154 53.050 -0.084 0.000 0.912 45 N CB -0.047 38.412 38.487 -0.046 0.000 0.968 45 N HN 0.404 nan 8.380 nan 0.000 0.448 46 K N -0.589 119.699 120.400 -0.187 0.000 3.129 46 K HA -0.149 4.167 4.320 -0.006 0.000 0.273 46 K C -1.003 175.614 176.600 0.029 0.000 1.123 46 K CA 0.459 56.689 56.287 -0.095 0.000 0.800 46 K CB -1.952 30.578 32.500 0.051 0.000 1.238 46 K HN 0.192 nan 8.250 nan 0.000 0.492 47 V N -3.371 116.494 119.914 -0.081 0.000 3.102 47 V HA 0.593 4.709 4.120 -0.006 0.000 0.312 47 V C 0.120 176.248 176.094 0.056 0.000 1.135 47 V CA -1.370 60.958 62.300 0.046 0.000 1.022 47 V CB 2.057 33.895 31.823 0.024 0.000 1.056 47 V HN 0.152 nan 8.190 nan 0.000 0.436 48 R N 0.823 121.403 120.500 0.134 0.000 2.410 48 R HA 0.753 5.089 4.340 -0.006 0.000 0.288 48 R C -0.365 175.970 176.300 0.058 0.000 1.051 48 R CA -0.238 55.937 56.100 0.125 0.000 1.021 48 R CB 1.742 32.117 30.300 0.125 0.000 1.032 48 R HN 0.930 nan 8.270 nan 0.000 0.481 49 V N -1.288 118.653 119.914 0.045 0.000 3.164 49 V HA 0.899 5.016 4.120 -0.006 0.000 0.313 49 V C -0.610 175.463 176.094 -0.034 0.000 1.188 49 V CA -1.225 61.077 62.300 0.004 0.000 1.058 49 V CB 1.888 33.714 31.823 0.005 0.000 1.110 49 V HN 0.794 nan 8.190 nan 0.000 0.453 50 A N 1.511 124.294 122.820 -0.060 0.000 2.304 50 A HA 0.870 5.187 4.320 -0.006 0.000 0.323 50 A C -0.567 176.957 177.584 -0.101 0.000 1.195 50 A CA -0.638 51.352 52.037 -0.078 0.000 0.826 50 A CB 0.357 19.316 19.000 -0.069 0.000 1.184 50 A HN 0.822 nan 8.150 nan 0.000 0.496 51 I N 2.052 122.574 120.570 -0.081 0.000 2.378 51 I HA 0.342 4.509 4.170 -0.006 0.000 0.291 51 I C 0.102 176.276 176.117 0.095 0.000 0.992 51 I CA -0.468 60.820 61.300 -0.020 0.000 1.154 51 I CB 1.937 39.950 38.000 0.021 0.000 1.315 51 I HN 0.677 nan 8.210 nan 0.000 0.448 52 K N 7.330 127.762 120.400 0.053 0.000 2.316 52 K HA 0.316 4.632 4.320 -0.006 0.000 0.267 52 K C -0.608 175.996 176.600 0.006 0.000 1.025 52 K CA -0.675 55.625 56.287 0.022 0.000 0.896 52 K CB 1.054 33.515 32.500 -0.065 0.000 1.124 52 K HN 0.492 nan 8.250 nan 0.000 0.451 53 K N 7.065 127.465 120.400 0.001 0.000 2.227 53 K HA 0.284 4.600 4.320 -0.006 0.000 0.280 53 K C -0.427 175.990 176.600 -0.304 0.000 1.041 53 K CA -0.642 55.453 56.287 -0.320 0.000 0.905 53 K CB 0.548 32.702 32.500 -0.576 0.000 1.068 53 K HN 0.671 nan 8.250 nan 0.000 0.470 54 I N 0.156 120.514 120.570 -0.354 0.000 2.689 54 I HA 0.399 4.565 4.170 -0.006 0.000 0.299 54 I C -0.882 175.084 176.117 -0.250 0.000 1.059 54 I CA -0.826 60.343 61.300 -0.218 0.000 1.055 54 I CB 2.382 40.330 38.000 -0.086 0.000 1.243 54 I HN 0.362 nan 8.210 nan 0.000 0.425 55 S N 5.352 120.983 115.700 -0.116 0.000 2.130 55 S HA 0.397 4.864 4.470 -0.006 0.000 0.165 55 S C -2.027 172.446 174.600 -0.210 0.000 1.677 55 S CA -0.741 57.340 58.200 -0.199 0.000 1.227 55 S CB 0.743 63.891 63.200 -0.087 0.000 1.115 55 S HN 0.659 nan 8.310 nan 0.000 0.452 56 P HA 0.234 nan 4.420 nan 0.000 0.252 56 P C 0.748 177.883 177.300 -0.276 0.000 1.218 56 P CA 0.026 62.834 63.100 -0.487 0.000 0.807 56 P CB -0.032 31.291 31.700 -0.628 0.000 1.072 57 F N 1.016 120.954 119.950 -0.021 0.000 2.365 57 F HA 0.007 4.530 4.527 -0.006 0.000 0.300 57 F C 2.351 178.096 175.800 -0.092 0.000 1.090 57 F CA 0.662 58.632 58.000 -0.049 0.000 1.408 57 F CB -0.983 37.990 39.000 -0.044 0.000 1.060 57 F HN 0.031 nan 8.300 nan 0.000 0.534 58 E N -0.878 119.330 120.200 0.013 0.000 2.208 58 E HA -0.121 4.226 4.350 -0.006 0.000 0.193 58 E C 0.025 176.356 176.600 -0.449 0.000 0.988 58 E CA 0.540 56.816 56.400 -0.206 0.000 0.828 58 E CB 0.128 29.671 29.700 -0.262 0.000 0.763 58 E HN 0.293 nan 8.360 nan 0.000 0.478 59 H N 0.375 119.376 119.070 -0.116 0.000 2.589 59 H HA 0.078 4.630 4.556 -0.006 0.000 0.335 59 H C 0.405 175.589 175.328 -0.240 0.000 1.019 59 H CA -0.412 55.467 56.048 -0.282 0.000 1.213 59 H CB 1.873 31.221 29.762 -0.690 0.000 1.472 59 H HN 0.118 nan 8.280 nan 0.000 0.508 60 Q N 2.235 121.992 119.800 -0.071 0.000 2.181 60 Q HA -0.111 4.225 4.340 -0.006 0.000 0.205 60 Q C 0.705 176.651 176.000 -0.090 0.000 0.980 60 Q CA 1.758 57.521 55.803 -0.066 0.000 0.862 60 Q CB 0.303 29.007 28.738 -0.058 0.000 0.905 60 Q HN 0.652 nan 8.270 nan 0.000 0.429 61 T N 0.119 114.581 114.554 -0.154 0.000 2.812 61 T HA -0.101 4.245 4.350 -0.006 0.000 0.264 61 T C 1.462 176.122 174.700 -0.067 0.000 1.042 61 T CA 1.065 63.084 62.100 -0.135 0.000 1.140 61 T CB -0.349 68.403 68.868 -0.193 0.000 0.870 61 T HN 0.284 nan 8.240 nan 0.000 0.445 62 Y N 1.087 121.230 120.300 -0.261 0.000 2.181 62 Y HA -0.088 4.458 4.550 -0.006 0.000 0.288 62 Y C 2.942 178.576 175.900 -0.443 0.000 1.146 62 Y CA -0.816 56.936 58.100 -0.580 0.000 1.164 62 Y CB -1.562 36.355 38.460 -0.904 0.000 0.982 62 Y HN 0.276 nan 8.280 nan 0.000 0.515 63 C N -0.177 119.059 119.300 -0.106 0.000 2.413 63 C HA -0.219 4.238 4.460 -0.006 0.000 0.276 63 C C 2.723 177.689 174.990 -0.040 0.000 1.248 63 C CA 0.987 59.971 59.018 -0.058 0.000 1.742 63 C CB -1.090 26.667 27.740 0.028 0.000 2.017 63 C HN 0.578 nan 8.230 nan 0.000 0.481 64 Q N 0.128 119.898 119.800 -0.050 0.000 2.020 64 Q HA -0.174 4.162 4.340 -0.006 0.000 0.202 64 Q C 2.488 178.460 176.000 -0.047 0.000 0.982 64 Q CA 1.485 57.251 55.803 -0.062 0.000 0.838 64 Q CB -0.217 28.477 28.738 -0.073 0.000 0.899 64 Q HN 0.653 nan 8.270 nan 0.000 0.423 65 R N -0.203 120.287 120.500 -0.016 0.000 2.073 65 R HA -0.102 4.234 4.340 -0.006 0.000 0.234 65 R C 2.464 178.789 176.300 0.042 0.000 1.134 65 R CA 1.769 57.887 56.100 0.030 0.000 0.952 65 R CB -0.506 29.852 30.300 0.097 0.000 0.850 65 R HN 0.216 nan 8.270 nan 0.000 0.433 66 T N 1.706 116.275 114.554 0.024 0.000 2.635 66 T HA -0.179 4.168 4.350 -0.006 0.000 0.267 66 T C 1.703 176.418 174.700 0.025 0.000 1.040 66 T CA 1.483 63.599 62.100 0.026 0.000 1.156 66 T CB -0.294 68.550 68.868 -0.039 0.000 0.863 66 T HN 0.085 nan 8.240 nan 0.000 0.430 67 L N 0.801 122.038 121.223 0.022 0.000 2.083 67 L HA 0.066 4.402 4.340 -0.006 0.000 0.209 67 L C 2.487 179.404 176.870 0.078 0.000 1.083 67 L CA 1.739 56.607 54.840 0.048 0.000 0.752 67 L CB -0.481 41.598 42.059 0.034 0.000 0.899 67 L HN 0.041 nan 8.230 nan 0.000 0.433 68 R N -0.443 120.085 120.500 0.047 0.000 2.075 68 R HA -0.194 4.142 4.340 -0.006 0.000 0.232 68 R C 2.361 178.722 176.300 0.102 0.000 1.126 68 R CA 1.696 57.870 56.100 0.123 0.000 0.963 68 R CB -0.280 30.046 30.300 0.044 0.000 0.858 68 R HN 0.600 nan 8.270 nan 0.000 0.435 69 E N 0.204 120.433 120.200 0.048 0.000 2.051 69 E HA -0.212 4.134 4.350 -0.006 0.000 0.192 69 E C 1.855 178.426 176.600 -0.049 0.000 0.991 69 E CA 1.603 58.009 56.400 0.010 0.000 0.799 69 E CB -0.098 29.621 29.700 0.032 0.000 0.748 69 E HN 0.392 nan 8.360 nan 0.000 0.449 70 I N 0.935 121.500 120.570 -0.008 0.000 2.179 70 I HA -0.288 3.878 4.170 -0.006 0.000 0.242 70 I C 2.549 178.670 176.117 0.007 0.000 1.088 70 I CA 1.327 62.621 61.300 -0.010 0.000 1.357 70 I CB -0.246 37.766 38.000 0.019 0.000 1.051 70 I HN 0.064 nan 8.210 nan 0.000 0.409 71 K N 0.628 121.077 120.400 0.082 0.000 2.097 71 K HA -0.133 4.183 4.320 -0.006 0.000 0.206 71 K C 2.097 178.696 176.600 -0.002 0.000 1.049 71 K CA 1.409 57.795 56.287 0.165 0.000 0.933 71 K CB -0.157 32.593 32.500 0.416 0.000 0.717 71 K HN 0.322 nan 8.250 nan 0.000 0.442 72 I N 0.521 120.904 120.570 -0.312 0.000 2.193 72 I HA -0.247 3.919 4.170 -0.006 0.000 0.240 72 I C 1.942 177.544 176.117 -0.859 0.000 1.084 72 I CA 0.761 61.501 61.300 -0.935 0.000 1.365 72 I CB -0.078 37.323 38.000 -0.998 0.000 1.064 72 I HN 0.035 nan 8.210 nan 0.000 0.410 73 L N -0.143 120.752 121.223 -0.547 0.000 2.201 73 L HA -0.153 4.184 4.340 -0.006 0.000 0.212 73 L C 2.156 178.927 176.870 -0.163 0.000 1.105 73 L CA 1.455 56.056 54.840 -0.398 0.000 0.775 73 L CB -0.819 41.058 42.059 -0.303 0.000 0.913 73 L HN 0.171 nan 8.230 nan 0.000 0.440 74 L N -0.891 120.279 121.223 -0.087 0.000 2.141 74 L HA -0.146 4.190 4.340 -0.006 0.000 0.209 74 L C 2.685 179.595 176.870 0.067 0.000 1.094 74 L CA 1.486 56.347 54.840 0.036 0.000 0.763 74 L CB -0.798 41.318 42.059 0.094 0.000 0.908 74 L HN 0.257 nan 8.230 nan 0.000 0.437 75 R N -1.682 118.845 120.500 0.045 0.000 2.090 75 R HA -0.007 4.329 4.340 -0.006 0.000 0.219 75 R C 0.444 176.956 176.300 0.354 0.000 1.100 75 R CA 0.145 56.363 56.100 0.198 0.000 0.991 75 R CB 0.012 30.508 30.300 0.327 0.000 0.893 75 R HN -0.057 nan 8.270 nan 0.000 0.443 76 F N 1.231 121.210 119.950 0.048 0.000 2.518 76 F HA 0.265 4.789 4.527 -0.006 0.000 0.359 76 F C 0.383 176.183 175.800 -0.001 0.000 1.118 76 F CA -0.182 57.884 58.000 0.110 0.000 1.287 76 F CB 0.849 39.847 39.000 -0.003 0.000 1.132 76 F HN -0.021 nan 8.300 nan 0.000 0.587 77 R N 2.641 123.205 120.500 0.107 0.000 2.625 77 R HA 0.272 4.608 4.340 -0.006 0.000 0.286 77 R C -1.730 174.410 176.300 -0.266 0.000 1.406 77 R CA -0.225 55.855 56.100 -0.033 0.000 1.052 77 R CB 0.112 30.448 30.300 0.061 0.000 1.203 77 R HN 0.752 nan 8.270 nan 0.000 0.502 78 H N 2.726 121.550 119.070 -0.410 0.000 3.038 78 H HA 0.162 4.715 4.556 -0.006 0.000 0.362 78 H C 0.000 175.190 175.328 -0.231 0.000 1.167 78 H CA -0.390 55.380 56.048 -0.464 0.000 1.197 78 H CB 1.881 31.122 29.762 -0.869 0.000 1.840 78 H HN 0.643 nan 8.280 nan 0.000 0.540 79 E N 2.522 122.462 120.200 -0.434 0.000 2.338 79 E HA -0.126 4.221 4.350 -0.006 0.000 0.197 79 E C 0.047 176.615 176.600 -0.053 0.000 1.007 79 E CA 0.979 57.254 56.400 -0.208 0.000 0.849 79 E CB -0.035 29.533 29.700 -0.221 0.000 0.774 79 E HN 0.521 nan 8.360 nan 0.000 0.506 80 N N 0.415 119.191 118.700 0.127 0.000 2.235 80 N HA 0.149 4.885 4.740 -0.006 0.000 0.209 80 N C -0.465 175.120 175.510 0.125 0.000 1.122 80 N CA -0.101 53.030 53.050 0.135 0.000 0.845 80 N CB 0.605 39.175 38.487 0.138 0.000 1.004 80 N HN 0.036 nan 8.380 nan 0.000 0.499 81 I N 0.942 121.586 120.570 0.123 0.000 2.509 81 I HA 0.313 4.479 4.170 -0.006 0.000 0.293 81 I C -0.051 176.097 176.117 0.051 0.000 1.020 81 I CA -1.198 60.166 61.300 0.108 0.000 1.088 81 I CB 1.453 39.487 38.000 0.058 0.000 1.267 81 I HN -0.096 nan 8.210 nan 0.000 0.430 82 I N 4.030 124.645 120.570 0.074 0.000 2.588 82 I HA 0.453 4.620 4.170 -0.006 0.000 0.283 82 I C 0.699 176.796 176.117 -0.034 0.000 1.119 82 I CA 0.737 62.052 61.300 0.025 0.000 1.419 82 I CB 0.987 39.019 38.000 0.052 0.000 1.394 82 I HN 0.711 nan 8.210 nan 0.000 0.562 83 G N 6.800 115.580 108.800 -0.033 0.000 2.667 83 G HA2 0.651 4.607 3.960 -0.006 0.000 0.310 83 G HA3 0.651 4.607 3.960 -0.006 0.000 0.310 83 G C -0.997 173.875 174.900 -0.047 0.000 1.259 83 G CA -0.746 44.327 45.100 -0.044 0.000 1.019 83 G HN 0.562 nan 8.290 nan 0.000 0.496 84 I N 1.031 121.577 120.570 -0.040 0.000 2.362 84 I HA 0.218 4.384 4.170 -0.006 0.000 0.289 84 I C 0.104 176.215 176.117 -0.009 0.000 0.994 84 I CA -0.829 60.431 61.300 -0.067 0.000 1.158 84 I CB 2.068 39.999 38.000 -0.116 0.000 1.315 84 I HN 0.347 nan 8.210 nan 0.000 0.451 85 N N 3.237 121.921 118.700 -0.027 0.000 2.405 85 N HA 0.063 4.799 4.740 -0.006 0.000 0.175 85 N C -0.249 175.321 175.510 0.100 0.000 1.051 85 N CA 0.506 53.589 53.050 0.055 0.000 0.899 85 N CB 0.210 38.721 38.487 0.040 0.000 1.000 85 N HN 0.598 nan 8.380 nan 0.000 0.451 86 D N -0.719 119.595 120.400 -0.143 0.000 2.722 86 D HA 0.375 5.011 4.640 -0.006 0.000 0.231 86 D C -1.628 174.281 176.300 -0.652 0.000 1.218 86 D CA -0.438 53.392 54.000 -0.284 0.000 0.753 86 D CB 1.437 42.256 40.800 0.033 0.000 1.471 86 D HN -0.177 nan 8.370 nan 0.000 0.455 87 I N 2.683 122.722 120.570 -0.885 0.000 2.499 87 I HA 0.463 4.630 4.170 -0.006 0.000 0.288 87 I C -0.367 175.651 176.117 -0.165 0.000 1.048 87 I CA -0.699 60.287 61.300 -0.523 0.000 1.062 87 I CB 1.907 39.523 38.000 -0.640 0.000 1.238 87 I HN 0.273 nan 8.210 nan 0.000 0.426 88 I N 6.476 127.033 120.570 -0.022 0.000 2.412 88 I HA 0.602 4.768 4.170 -0.006 0.000 0.296 88 I C -0.329 175.885 176.117 0.162 0.000 0.987 88 I CA -0.487 60.872 61.300 0.097 0.000 1.180 88 I CB 1.583 39.658 38.000 0.124 0.000 1.340 88 I HN 0.658 nan 8.210 nan 0.000 0.455 89 R N 4.254 124.837 120.500 0.137 0.000 2.712 89 R HA 0.748 5.084 4.340 -0.006 0.000 0.272 89 R C -1.253 175.134 176.300 0.145 0.000 1.032 89 R CA -1.008 55.183 56.100 0.152 0.000 0.874 89 R CB 0.678 31.046 30.300 0.114 0.000 1.256 89 R HN 0.545 nan 8.270 nan 0.000 0.468 90 A N 1.645 124.568 122.820 0.171 0.000 2.555 90 A HA 0.237 4.553 4.320 -0.006 0.000 0.233 90 A C -1.407 176.301 177.584 0.206 0.000 1.060 90 A CA -0.801 51.336 52.037 0.166 0.000 0.759 90 A CB -0.347 18.741 19.000 0.146 0.000 0.995 90 A HN 0.726 nan 8.150 nan 0.000 0.506 91 P HA -0.033 nan 4.420 nan 0.000 0.223 91 P C 0.568 178.058 177.300 0.318 0.000 1.151 91 P CA 1.681 64.895 63.100 0.190 0.000 0.787 91 P CB -0.245 31.530 31.700 0.126 0.000 0.788 92 T N -4.210 110.494 114.554 0.250 0.000 2.908 92 T HA 0.416 4.762 4.350 -0.006 0.000 0.290 92 T C 0.916 175.566 174.700 -0.082 0.000 1.034 92 T CA -0.860 61.300 62.100 0.100 0.000 1.010 92 T CB 1.638 70.506 68.868 -0.000 0.000 1.068 92 T HN -0.180 nan 8.240 nan 0.000 0.481 93 I N 0.671 120.882 120.570 -0.598 0.000 2.394 93 I HA -0.088 4.078 4.170 -0.006 0.000 0.251 93 I C 2.116 178.027 176.117 -0.344 0.000 1.136 93 I CA 1.458 62.344 61.300 -0.690 0.000 1.425 93 I CB 0.004 37.439 38.000 -0.942 0.000 1.079 93 I HN 0.789 nan 8.210 nan 0.000 0.425 94 E N 0.437 120.491 120.200 -0.243 0.000 2.153 94 E HA -0.270 4.076 4.350 -0.006 0.000 0.194 94 E C 2.027 178.560 176.600 -0.112 0.000 0.988 94 E CA 1.273 57.577 56.400 -0.159 0.000 0.811 94 E CB -0.107 29.526 29.700 -0.111 0.000 0.746 94 E HN 0.599 nan 8.360 nan 0.000 0.466 95 Q N -0.608 119.148 119.800 -0.072 0.000 2.424 95 Q HA 0.140 4.476 4.340 -0.006 0.000 0.204 95 Q C 0.435 176.437 176.000 0.003 0.000 0.933 95 Q CA -0.099 55.695 55.803 -0.015 0.000 0.929 95 Q CB 0.201 28.955 28.738 0.027 0.000 1.037 95 Q HN 0.281 nan 8.270 nan 0.000 0.511 96 M N 1.655 121.233 119.600 -0.038 0.000 2.341 96 M HA 0.027 4.503 4.480 -0.006 0.000 0.336 96 M C -0.157 176.107 176.300 -0.060 0.000 1.489 96 M CA 0.303 55.600 55.300 -0.005 0.000 1.278 96 M CB 0.282 32.886 32.600 0.006 0.000 1.657 96 M HN -0.201 nan 8.290 nan 0.000 0.455 97 K N 2.425 122.921 120.400 0.160 0.000 2.412 97 K HA 0.295 4.611 4.320 -0.006 0.000 0.202 97 K C -0.729 176.092 176.600 0.368 0.000 1.102 97 K CA 0.297 56.771 56.287 0.311 0.000 1.027 97 K CB 0.781 33.365 32.500 0.141 0.000 0.931 97 K HN 0.589 nan 8.250 nan 0.000 0.557 98 D N 0.219 120.753 120.400 0.223 0.000 2.756 98 D HA 0.315 4.952 4.640 -0.006 0.000 0.226 98 D C -0.917 175.279 176.300 -0.173 0.000 1.186 98 D CA -0.511 53.412 54.000 -0.129 0.000 0.845 98 D CB 3.044 43.631 40.800 -0.355 0.000 1.610 98 D HN -0.361 nan 8.370 nan 0.000 0.465 99 V N 1.767 121.458 119.914 -0.372 0.000 2.588 99 V HA 0.360 4.476 4.120 -0.006 0.000 0.304 99 V C -1.214 174.594 176.094 -0.477 0.000 1.042 99 V CA -0.744 61.387 62.300 -0.281 0.000 0.877 99 V CB 1.460 33.225 31.823 -0.096 0.000 0.996 99 V HN 0.419 nan 8.190 nan 0.000 0.425 100 Y N 4.579 124.808 120.300 -0.118 0.000 2.342 100 Y HA 0.627 5.173 4.550 -0.006 0.000 0.338 100 Y C 0.147 175.941 175.900 -0.177 0.000 0.965 100 Y CA -0.552 57.457 58.100 -0.152 0.000 1.159 100 Y CB 1.446 39.821 38.460 -0.141 0.000 1.157 100 Y HN 0.449 nan 8.280 nan 0.000 0.486 101 I N 4.632 125.172 120.570 -0.049 0.000 2.330 101 I HA 0.307 4.473 4.170 -0.006 0.000 0.289 101 I C -0.755 175.278 176.117 -0.140 0.000 1.001 101 I CA -0.873 60.347 61.300 -0.134 0.000 1.193 101 I CB 1.072 38.992 38.000 -0.132 0.000 1.345 101 I HN 0.275 nan 8.210 nan 0.000 0.461 102 V N 6.993 126.784 119.914 -0.205 0.000 2.407 102 V HA 0.379 4.495 4.120 -0.006 0.000 0.278 102 V C -0.021 175.988 176.094 -0.142 0.000 1.037 102 V CA -0.384 61.784 62.300 -0.220 0.000 0.900 102 V CB 1.076 32.707 31.823 -0.319 0.000 0.983 102 V HN 0.732 nan 8.190 nan 0.000 0.459 103 Q N 1.804 121.540 119.800 -0.107 0.000 2.456 103 Q HA 0.394 4.730 4.340 -0.006 0.000 0.284 103 Q C -1.452 174.522 176.000 -0.044 0.000 1.061 103 Q CA -1.147 54.616 55.803 -0.066 0.000 0.799 103 Q CB 2.286 30.987 28.738 -0.061 0.000 1.445 103 Q HN 0.613 nan 8.270 nan 0.000 0.411 104 D N 1.502 121.887 120.400 -0.025 0.000 2.525 104 D HA 0.030 4.666 4.640 -0.006 0.000 0.235 104 D C -0.624 175.665 176.300 -0.017 0.000 1.137 104 D CA 0.252 54.244 54.000 -0.013 0.000 0.868 104 D CB 0.556 41.353 40.800 -0.006 0.000 1.180 104 D HN 0.188 nan 8.370 nan 0.000 0.465 105 L N 3.773 124.989 121.223 -0.011 0.000 2.290 105 L HA 0.211 4.548 4.340 -0.006 0.000 0.284 105 L C -0.474 176.391 176.870 -0.009 0.000 1.078 105 L CA -0.099 54.733 54.840 -0.014 0.000 0.815 105 L CB 0.583 42.639 42.059 -0.006 0.000 1.162 105 L HN 0.216 nan 8.230 nan 0.000 0.435 106 M N 2.883 122.472 119.600 -0.017 0.000 2.598 106 M HA 0.285 4.762 4.480 -0.006 0.000 0.317 106 M C 0.867 177.160 176.300 -0.013 0.000 1.201 106 M CA -0.501 54.792 55.300 -0.012 0.000 0.971 106 M CB 1.347 33.935 32.600 -0.020 0.000 1.657 106 M HN 0.593 nan 8.290 nan 0.000 0.470 107 E N 0.997 121.193 120.200 -0.005 0.000 2.072 107 E HA -0.037 4.309 4.350 -0.006 0.000 0.191 107 E C 0.357 176.950 176.600 -0.012 0.000 0.985 107 E CA 1.086 57.485 56.400 -0.003 0.000 0.801 107 E CB 0.466 30.172 29.700 0.009 0.000 0.750 107 E HN 0.749 nan 8.360 nan 0.000 0.452 108 T N -1.531 113.010 114.554 -0.022 0.000 2.658 108 T HA 0.324 4.670 4.350 -0.006 0.000 0.305 108 T C -2.081 172.591 174.700 -0.048 0.000 1.551 108 T CA -0.376 61.707 62.100 -0.028 0.000 0.985 108 T CB 0.505 69.360 68.868 -0.023 0.000 1.731 108 T HN 0.151 nan 8.240 nan 0.000 0.486 109 D N 0.611 120.985 120.400 -0.043 0.000 2.414 109 D HA 0.441 5.077 4.640 -0.006 0.000 0.241 109 D C 1.010 177.255 176.300 -0.092 0.000 1.008 109 D CA -0.844 53.117 54.000 -0.065 0.000 1.001 109 D CB 0.523 41.304 40.800 -0.032 0.000 1.277 109 D HN 0.349 nan 8.370 nan 0.000 0.538 110 L N 0.200 121.337 121.223 -0.142 0.000 2.201 110 L HA -0.035 4.301 4.340 -0.006 0.000 0.212 110 L C 1.836 178.663 176.870 -0.071 0.000 1.105 110 L CA 1.423 56.148 54.840 -0.192 0.000 0.775 110 L CB -1.056 40.846 42.059 -0.263 0.000 0.913 110 L HN 0.621 nan 8.230 nan 0.000 0.440 111 Y N 0.571 120.802 120.300 -0.114 0.000 2.097 111 Y HA -0.330 4.216 4.550 -0.006 0.000 0.282 111 Y C 2.694 178.576 175.900 -0.030 0.000 1.152 111 Y CA 2.531 60.599 58.100 -0.054 0.000 1.136 111 Y CB -0.226 38.206 38.460 -0.047 0.000 0.975 111 Y HN 0.224 nan 8.280 nan 0.000 0.498 112 K N -0.348 120.007 120.400 -0.075 0.000 2.057 112 K HA -0.166 4.151 4.320 -0.006 0.000 0.206 112 K C 2.141 178.662 176.600 -0.132 0.000 1.050 112 K CA 1.332 57.538 56.287 -0.136 0.000 0.935 112 K CB -0.413 32.082 32.500 -0.008 0.000 0.715 112 K HN 0.393 nan 8.250 nan 0.000 0.439 113 L N 1.498 122.660 121.223 -0.103 0.000 2.042 113 L HA -0.151 4.186 4.340 -0.006 0.000 0.210 113 L C 1.999 178.820 176.870 -0.082 0.000 1.076 113 L CA 1.488 56.277 54.840 -0.085 0.000 0.749 113 L CB -0.228 41.767 42.059 -0.108 0.000 0.893 113 L HN 0.215 nan 8.230 nan 0.000 0.432 114 L N -0.957 120.203 121.223 -0.107 0.000 2.275 114 L HA -0.208 4.128 4.340 -0.006 0.000 0.215 114 L C 2.454 179.268 176.870 -0.094 0.000 1.119 114 L CA 0.994 55.786 54.840 -0.080 0.000 0.790 114 L CB -0.491 41.528 42.059 -0.067 0.000 0.919 114 L HN 0.261 nan 8.230 nan 0.000 0.443 115 K N -0.291 120.009 120.400 -0.168 0.000 2.288 115 K HA -0.110 4.206 4.320 -0.006 0.000 0.201 115 K C 1.567 178.117 176.600 -0.082 0.000 1.048 115 K CA 1.632 57.818 56.287 -0.169 0.000 0.956 115 K CB 0.195 32.527 32.500 -0.281 0.000 0.746 115 K HN 0.400 nan 8.250 nan 0.000 0.461 116 T N -3.080 111.440 114.554 -0.057 0.000 3.130 116 T HA 0.189 4.535 4.350 -0.006 0.000 0.288 116 T C -0.091 174.612 174.700 0.004 0.000 0.936 116 T CA -0.684 61.403 62.100 -0.021 0.000 0.897 116 T CB 0.485 69.341 68.868 -0.021 0.000 1.178 116 T HN -0.159 nan 8.240 nan 0.000 0.543 117 Q N 1.308 121.114 119.800 0.010 0.000 2.356 117 Q HA 0.338 4.674 4.340 -0.006 0.000 0.270 117 Q C -1.419 174.630 176.000 0.080 0.000 1.058 117 Q CA -0.544 55.283 55.803 0.040 0.000 0.802 117 Q CB 2.115 30.865 28.738 0.019 0.000 1.303 117 Q HN 0.506 nan 8.270 nan 0.000 0.444 118 H N 3.385 122.465 119.070 0.015 0.000 2.620 118 H HA 0.346 4.899 4.556 -0.005 0.000 0.313 118 H C -0.787 174.570 175.328 0.048 0.000 1.075 118 H CA -0.256 55.811 56.048 0.033 0.000 1.397 118 H CB 0.642 30.423 29.762 0.031 0.000 1.446 118 H HN 0.461 nan 8.280 nan 0.000 0.493 119 L N 4.629 125.663 121.223 -0.314 0.000 2.292 119 L HA 0.134 4.471 4.340 -0.006 0.000 0.284 119 L C 0.998 177.768 176.870 -0.167 0.000 1.065 119 L CA -0.675 54.088 54.840 -0.128 0.000 0.806 119 L CB 1.425 43.498 42.059 0.024 0.000 1.175 119 L HN 0.642 nan 8.230 nan 0.000 0.431 120 S N 0.974 116.725 115.700 0.086 0.000 2.589 120 S HA -0.001 4.466 4.470 -0.006 0.000 0.265 120 S C 0.849 175.509 174.600 0.101 0.000 1.342 120 S CA -0.404 57.881 58.200 0.142 0.000 1.005 120 S CB 0.939 64.281 63.200 0.235 0.000 0.909 120 S HN 0.708 nan 8.310 nan 0.000 0.555 121 N N 1.115 119.867 118.700 0.087 0.000 2.104 121 N HA -0.195 4.541 4.740 -0.006 0.000 0.190 121 N C 1.286 176.841 175.510 0.075 0.000 1.024 121 N CA 1.965 55.075 53.050 0.101 0.000 0.853 121 N CB -0.604 37.954 38.487 0.118 0.000 1.008 121 N HN 0.827 nan 8.380 nan 0.000 0.424 122 D N -1.138 119.257 120.400 -0.008 0.000 2.144 122 D HA -0.134 4.502 4.640 -0.006 0.000 0.199 122 D C 1.496 177.681 176.300 -0.191 0.000 0.984 122 D CA 1.359 55.296 54.000 -0.105 0.000 0.834 122 D CB -0.209 40.465 40.800 -0.210 0.000 0.955 122 D HN 0.513 nan 8.370 nan 0.000 0.465 123 H N -0.713 118.300 119.070 -0.094 0.000 2.395 123 H HA 0.103 4.655 4.556 -0.007 0.000 0.299 123 H C 2.183 177.319 175.328 -0.319 0.000 1.070 123 H CA 1.115 56.978 56.048 -0.307 0.000 1.356 123 H CB 0.072 29.660 29.762 -0.289 0.000 1.401 123 H HN 0.161 nan 8.280 nan 0.000 0.524 124 I N -0.400 120.211 120.570 0.068 0.000 2.127 124 I HA -0.373 3.793 4.170 -0.006 0.000 0.241 124 I C 2.619 178.821 176.117 0.143 0.000 1.075 124 I CA 1.042 62.435 61.300 0.155 0.000 1.334 124 I CB -0.420 37.665 38.000 0.141 0.000 1.040 124 I HN 0.415 nan 8.210 nan 0.000 0.405 125 C N 0.296 119.668 119.300 0.119 0.000 2.398 125 C HA -0.285 4.171 4.460 -0.006 0.000 0.276 125 C C 2.921 177.877 174.990 -0.056 0.000 1.222 125 C CA 1.250 60.262 59.018 -0.011 0.000 1.746 125 C CB -1.000 26.639 27.740 -0.168 0.000 2.039 125 C HN 0.582 nan 8.230 nan 0.000 0.470 126 Y N 0.212 120.296 120.300 -0.360 0.000 2.242 126 Y HA -0.019 4.527 4.550 -0.007 0.000 0.291 126 Y C 1.957 177.701 175.900 -0.259 0.000 1.137 126 Y CA 1.596 59.316 58.100 -0.633 0.000 1.181 126 Y CB -0.846 37.165 38.460 -0.748 0.000 0.989 126 Y HN 0.350 nan 8.280 nan 0.000 0.527 127 F N -0.680 119.155 119.950 -0.191 0.000 2.113 127 F HA -0.171 4.352 4.527 -0.007 0.000 0.297 127 F C 2.297 177.990 175.800 -0.179 0.000 1.103 127 F CA 1.116 58.979 58.000 -0.229 0.000 1.248 127 F CB -1.463 37.472 39.000 -0.109 0.000 0.999 127 F HN 0.127 nan 8.300 nan 0.000 0.475 128 L N -0.610 120.682 121.223 0.115 0.000 2.043 128 L HA -0.276 4.060 4.340 -0.006 0.000 0.212 128 L C 2.333 179.224 176.870 0.034 0.000 1.075 128 L CA 1.785 56.664 54.840 0.066 0.000 0.752 128 L CB -1.305 40.834 42.059 0.132 0.000 0.891 128 L HN 0.247 nan 8.230 nan 0.000 0.432 129 Y N 0.305 120.553 120.300 -0.087 0.000 2.128 129 Y HA -0.309 4.237 4.550 -0.007 0.000 0.284 129 Y C 2.550 178.400 175.900 -0.084 0.000 1.154 129 Y CA 2.330 60.388 58.100 -0.072 0.000 1.149 129 Y CB -0.404 37.998 38.460 -0.096 0.000 0.976 129 Y HN 0.416 nan 8.280 nan 0.000 0.505 130 Q N -0.279 119.345 119.800 -0.293 0.000 2.119 130 Q HA -0.121 4.215 4.340 -0.006 0.000 0.201 130 Q C 2.340 178.195 176.000 -0.242 0.000 0.972 130 Q CA 1.788 57.389 55.803 -0.337 0.000 0.847 130 Q CB -0.137 28.423 28.738 -0.297 0.000 0.903 130 Q HN 0.553 nan 8.270 nan 0.000 0.433 131 I N 0.760 121.220 120.570 -0.184 0.000 2.113 131 I HA -0.314 3.852 4.170 -0.006 0.000 0.238 131 I C 2.252 178.256 176.117 -0.189 0.000 1.070 131 I CA 1.239 62.439 61.300 -0.167 0.000 1.332 131 I CB -0.361 37.553 38.000 -0.143 0.000 1.044 131 I HN 0.180 nan 8.210 nan 0.000 0.402 132 L N 0.238 121.351 121.223 -0.183 0.000 2.042 132 L HA -0.253 4.083 4.340 -0.006 0.000 0.210 132 L C 2.815 179.558 176.870 -0.212 0.000 1.076 132 L CA 1.479 56.213 54.840 -0.176 0.000 0.749 132 L CB -0.643 41.352 42.059 -0.108 0.000 0.893 132 L HN 0.254 nan 8.230 nan 0.000 0.432 133 R N 0.215 120.524 120.500 -0.319 0.000 2.083 133 R HA -0.164 4.172 4.340 -0.006 0.000 0.237 133 R C 2.264 178.459 176.300 -0.176 0.000 1.137 133 R CA 1.708 57.648 56.100 -0.266 0.000 0.951 133 R CB -0.536 29.496 30.300 -0.446 0.000 0.851 133 R HN 0.394 nan 8.270 nan 0.000 0.434 134 G N 0.864 109.551 108.800 -0.188 0.000 2.402 134 G HA2 -0.251 3.705 3.960 -0.006 0.000 0.216 134 G HA3 -0.251 3.705 3.960 -0.006 0.000 0.216 134 G C 1.282 176.034 174.900 -0.247 0.000 1.162 134 G CA 0.552 45.481 45.100 -0.284 0.000 0.777 134 G HN 0.302 nan 8.290 nan 0.000 0.539 135 L N 0.816 121.907 121.223 -0.221 0.000 2.131 135 L HA 0.086 4.422 4.340 -0.006 0.000 0.210 135 L C 2.644 179.335 176.870 -0.299 0.000 1.092 135 L CA 2.092 56.754 54.840 -0.296 0.000 0.759 135 L CB -0.429 41.405 42.059 -0.375 0.000 0.903 135 L HN 0.281 nan 8.230 nan 0.000 0.435 136 K N -1.584 118.703 120.400 -0.188 0.000 2.009 136 K HA -0.297 4.019 4.320 -0.006 0.000 0.210 136 K C 2.286 178.839 176.600 -0.078 0.000 1.049 136 K CA 2.118 58.354 56.287 -0.085 0.000 0.929 136 K CB -0.561 31.924 32.500 -0.026 0.000 0.714 136 K HN 0.380 nan 8.250 nan 0.000 0.440 137 Y N 1.457 121.576 120.300 -0.302 0.000 2.128 137 Y HA -0.231 4.315 4.550 -0.006 0.000 0.284 137 Y C 1.916 177.594 175.900 -0.370 0.000 1.154 137 Y CA 2.018 59.892 58.100 -0.376 0.000 1.149 137 Y CB -0.141 37.901 38.460 -0.695 0.000 0.976 137 Y HN 0.052 nan 8.280 nan 0.000 0.505 138 I N -0.579 119.916 120.570 -0.124 0.000 2.127 138 I HA -0.416 3.750 4.170 -0.006 0.000 0.241 138 I C 2.327 178.498 176.117 0.090 0.000 1.075 138 I CA 2.043 63.332 61.300 -0.018 0.000 1.334 138 I CB -0.753 37.392 38.000 0.242 0.000 1.040 138 I HN 0.361 nan 8.210 nan 0.000 0.405 139 H N 0.024 119.071 119.070 -0.038 0.000 2.387 139 H HA -0.137 4.415 4.556 -0.006 0.000 0.299 139 H C 2.599 177.892 175.328 -0.058 0.000 1.090 139 H CA 1.301 57.341 56.048 -0.013 0.000 1.332 139 H CB 0.078 29.843 29.762 0.005 0.000 1.386 139 H HN 0.420 nan 8.280 nan 0.000 0.516 140 S N 1.007 116.699 115.700 -0.013 0.000 2.382 140 S HA -0.133 4.333 4.470 -0.006 0.000 0.228 140 S C 2.301 176.815 174.600 -0.142 0.000 1.027 140 S CA 0.777 58.918 58.200 -0.099 0.000 0.991 140 S CB -0.300 62.795 63.200 -0.175 0.000 0.823 140 S HN 0.411 nan 8.310 nan 0.000 0.469 141 A N 1.376 124.048 122.820 -0.247 0.000 2.248 141 A HA 0.129 4.446 4.320 -0.006 0.000 0.210 141 A C 1.117 178.742 177.584 0.067 0.000 1.174 141 A CA 0.870 52.829 52.037 -0.131 0.000 0.750 141 A CB -1.179 17.671 19.000 -0.251 0.000 0.780 141 A HN 0.743 nan 8.150 nan 0.000 0.478 142 N N -2.185 116.546 118.700 0.051 0.000 2.780 142 N HA -0.138 4.598 4.740 -0.006 0.000 0.248 142 N C -0.891 174.700 175.510 0.136 0.000 1.102 142 N CA 0.931 54.027 53.050 0.076 0.000 0.697 142 N CB -1.574 36.955 38.487 0.070 0.000 1.028 142 N HN 0.200 nan 8.380 nan 0.000 0.554 143 V N 0.920 120.949 119.914 0.191 0.000 2.555 143 V HA 0.560 4.676 4.120 -0.006 0.000 0.302 143 V C 0.047 176.310 176.094 0.282 0.000 1.038 143 V CA -0.890 61.563 62.300 0.255 0.000 0.887 143 V CB 1.780 33.831 31.823 0.381 0.000 0.991 143 V HN 0.074 nan 8.190 nan 0.000 0.434 144 L N 4.059 125.421 121.223 0.232 0.000 2.289 144 L HA 0.430 4.767 4.340 -0.006 0.000 0.285 144 L C 1.313 178.323 176.870 0.233 0.000 1.049 144 L CA 0.108 55.096 54.840 0.247 0.000 0.804 144 L CB 0.651 42.829 42.059 0.198 0.000 1.195 144 L HN 0.711 nan 8.230 nan 0.000 0.428 145 H N 4.194 123.328 119.070 0.106 0.000 2.333 145 H HA 0.014 4.567 4.556 -0.006 0.000 0.302 145 H C 0.573 175.865 175.328 -0.061 0.000 1.075 145 H CA 1.676 57.665 56.048 -0.098 0.000 1.348 145 H CB 0.552 30.145 29.762 -0.282 0.000 1.393 145 H HN 0.615 nan 8.280 nan 0.000 0.509 146 R N -0.667 119.948 120.500 0.191 0.000 3.840 146 R HA -0.172 4.164 4.340 -0.006 0.000 0.464 146 R C -0.417 175.952 176.300 0.115 0.000 0.986 146 R CA 1.212 57.385 56.100 0.122 0.000 1.305 146 R CB -1.664 28.700 30.300 0.106 0.000 1.950 146 R HN 0.376 nan 8.270 nan 0.000 0.526 147 D N 0.034 120.590 120.400 0.259 0.000 2.914 147 D HA 0.166 4.802 4.640 -0.006 0.000 0.349 147 D C -0.877 175.488 176.300 0.108 0.000 1.540 147 D CA -0.321 53.774 54.000 0.157 0.000 0.778 147 D CB 0.340 41.173 40.800 0.054 0.000 1.213 147 D HN -0.091 nan 8.370 nan 0.000 0.451 148 L N 2.077 123.279 121.223 -0.035 0.000 2.499 148 L HA 0.259 4.595 4.340 -0.006 0.000 0.273 148 L C 0.669 177.376 176.870 -0.272 0.000 1.195 148 L CA 0.912 55.578 54.840 -0.291 0.000 0.882 148 L CB -0.090 41.811 42.059 -0.263 0.000 1.133 148 L HN 0.286 nan 8.230 nan 0.000 0.483 149 K N 2.389 122.553 120.400 -0.394 0.000 2.711 149 K HA 0.386 4.702 4.320 -0.006 0.000 0.294 149 K C -2.778 173.558 176.600 -0.440 0.000 1.037 149 K CA -1.268 54.614 56.287 -0.675 0.000 0.858 149 K CB 0.463 32.463 32.500 -0.833 0.000 1.521 149 K HN -0.017 nan 8.250 nan 0.000 0.386 150 P HA -0.195 nan 4.420 nan 0.000 0.217 150 P C 1.178 178.409 177.300 -0.116 0.000 1.150 150 P CA 1.760 64.757 63.100 -0.171 0.000 0.832 150 P CB 0.063 31.759 31.700 -0.007 0.000 0.787 151 S N -1.982 113.642 115.700 -0.127 0.000 2.515 151 S HA -0.004 4.462 4.470 -0.006 0.000 0.231 151 S C 1.379 175.897 174.600 -0.138 0.000 0.987 151 S CA 0.611 58.739 58.200 -0.120 0.000 0.936 151 S CB -0.992 62.052 63.200 -0.259 0.000 0.766 151 S HN 0.025 nan 8.310 nan 0.000 0.528 152 N N 1.125 119.725 118.700 -0.167 0.000 2.251 152 N HA 0.380 5.116 4.740 -0.006 0.000 0.217 152 N C -0.927 174.492 175.510 -0.152 0.000 1.124 152 N CA 0.089 53.055 53.050 -0.140 0.000 0.843 152 N CB 0.358 38.766 38.487 -0.131 0.000 1.024 152 N HN 0.463 nan 8.380 nan 0.000 0.501 153 L N 1.201 122.330 121.223 -0.158 0.000 2.372 153 L HA 0.475 4.812 4.340 -0.006 0.000 0.273 153 L C -0.644 176.138 176.870 -0.146 0.000 0.989 153 L CA -0.497 54.243 54.840 -0.166 0.000 0.841 153 L CB 1.729 43.658 42.059 -0.217 0.000 1.225 153 L HN -0.223 nan 8.230 nan 0.000 0.414 154 L N 4.657 125.816 121.223 -0.107 0.000 2.322 154 L HA 0.641 4.977 4.340 -0.006 0.000 0.279 154 L C -0.555 176.264 176.870 -0.085 0.000 1.036 154 L CA -0.563 54.227 54.840 -0.084 0.000 0.807 154 L CB 1.674 43.704 42.059 -0.048 0.000 1.226 154 L HN 0.444 nan 8.230 nan 0.000 0.433 155 L N 2.483 123.661 121.223 -0.074 0.000 2.381 155 L HA 0.537 4.873 4.340 -0.006 0.000 0.268 155 L C -0.503 176.366 176.870 -0.001 0.000 0.997 155 L CA -0.792 54.023 54.840 -0.042 0.000 0.818 155 L CB 2.008 44.018 42.059 -0.082 0.000 1.310 155 L HN 0.664 nan 8.230 nan 0.000 0.416 156 N N -1.344 117.377 118.700 0.034 0.000 2.671 156 N HA 0.266 5.003 4.740 -0.006 0.000 0.303 156 N C 0.785 176.331 175.510 0.060 0.000 1.277 156 N CA -0.128 52.945 53.050 0.039 0.000 0.933 156 N CB 0.273 38.781 38.487 0.036 0.000 1.190 156 N HN 0.636 nan 8.380 nan 0.000 0.600 157 T N -3.923 110.662 114.554 0.050 0.000 2.778 157 T HA -0.202 4.144 4.350 -0.006 0.000 0.269 157 T C 1.251 175.995 174.700 0.073 0.000 1.050 157 T CA 1.986 64.118 62.100 0.053 0.000 1.137 157 T CB -1.302 67.591 68.868 0.041 0.000 0.860 157 T HN 0.774 nan 8.240 nan 0.000 0.468 158 T N -2.076 112.530 114.554 0.087 0.000 3.251 158 T HA 0.393 4.739 4.350 -0.006 0.000 0.259 158 T C 0.944 175.747 174.700 0.172 0.000 0.998 158 T CA -0.025 62.141 62.100 0.109 0.000 0.905 158 T CB -1.515 67.408 68.868 0.091 0.000 1.067 158 T HN 0.583 nan 8.240 nan 0.000 0.569 159 C N 0.733 120.149 119.300 0.195 0.000 4.326 159 C HA -0.139 4.317 4.460 -0.006 0.000 0.284 159 C C 0.264 175.421 174.990 0.278 0.000 1.419 159 C CA 0.013 59.217 59.018 0.309 0.000 1.920 159 C CB -2.839 25.106 27.740 0.341 0.000 1.306 159 C HN 0.659 nan 8.230 nan 0.000 0.786 160 D N 0.116 120.620 120.400 0.173 0.000 2.382 160 D HA 0.538 5.174 4.640 -0.006 0.000 0.245 160 D C -0.045 176.286 176.300 0.052 0.000 1.120 160 D CA 0.286 54.346 54.000 0.100 0.000 0.890 160 D CB 0.630 41.477 40.800 0.077 0.000 1.201 160 D HN 0.563 nan 8.370 nan 0.000 0.433 161 L N 1.876 123.097 121.223 -0.004 0.000 2.365 161 L HA 0.466 4.802 4.340 -0.006 0.000 0.273 161 L C -0.916 175.931 176.870 -0.038 0.000 1.000 161 L CA -0.600 54.216 54.840 -0.040 0.000 0.819 161 L CB 1.048 43.067 42.059 -0.067 0.000 1.284 161 L HN 0.185 nan 8.230 nan 0.000 0.418 162 K N 5.835 126.214 120.400 -0.035 0.000 2.468 162 K HA 0.509 4.825 4.320 -0.006 0.000 0.252 162 K C -1.266 175.335 176.600 0.001 0.000 0.932 162 K CA -0.661 55.627 56.287 0.000 0.000 0.794 162 K CB 2.602 35.112 32.500 0.017 0.000 1.241 162 K HN 0.490 nan 8.250 nan 0.000 0.428 163 I N 2.936 123.535 120.570 0.048 0.000 2.496 163 I HA 0.117 4.284 4.170 -0.006 0.000 0.285 163 I C 0.690 176.948 176.117 0.234 0.000 1.080 163 I CA -0.465 60.866 61.300 0.052 0.000 1.404 163 I CB 0.303 38.316 38.000 0.021 0.000 1.403 163 I HN 0.715 nan 8.210 nan 0.000 0.539 164 C N 2.940 122.327 119.300 0.143 0.000 2.871 164 C HA 0.640 5.096 4.460 -0.006 0.000 0.351 164 C C -0.082 175.047 174.990 0.231 0.000 1.338 164 C CA -0.725 58.428 59.018 0.225 0.000 1.686 164 C CB 1.523 29.311 27.740 0.080 0.000 2.135 164 C HN 0.932 nan 8.230 nan 0.000 0.476 165 D N -0.387 120.135 120.400 0.204 0.000 3.437 165 D HA -0.169 4.467 4.640 -0.006 0.000 0.243 165 D C -0.597 175.663 176.300 -0.066 0.000 1.104 165 D CA 0.419 54.459 54.000 0.067 0.000 1.009 165 D CB -1.129 39.659 40.800 -0.020 0.000 0.937 165 D HN 0.611 nan 8.370 nan 0.000 0.417 166 F N 0.419 120.287 119.950 -0.137 0.000 2.660 166 F HA 0.361 4.884 4.527 -0.006 0.000 0.297 166 F C 2.222 177.906 175.800 -0.193 0.000 1.132 166 F CA 0.261 58.117 58.000 -0.239 0.000 1.372 166 F CB 0.462 39.373 39.000 -0.149 0.000 1.003 166 F HN 0.354 nan 8.300 nan 0.000 0.524 167 G N 0.162 108.938 108.800 -0.039 0.000 2.440 167 G HA2 -0.206 3.750 3.960 -0.006 0.000 0.218 167 G HA3 -0.206 3.750 3.960 -0.006 0.000 0.218 167 G C 1.548 176.437 174.900 -0.018 0.000 1.154 167 G CA 0.551 45.651 45.100 0.000 0.000 0.767 167 G HN 0.386 nan 8.290 nan 0.000 0.552 168 L N 0.962 122.125 121.223 -0.101 0.000 2.591 168 L HA 0.331 4.668 4.340 -0.006 0.000 0.228 168 L C 1.647 178.482 176.870 -0.057 0.000 1.133 168 L CA -0.483 54.319 54.840 -0.064 0.000 0.880 168 L CB -0.105 41.916 42.059 -0.064 0.000 1.033 168 L HN 0.210 nan 8.230 nan 0.000 0.450 169 A N 1.138 123.906 122.820 -0.086 0.000 2.477 169 A HA 0.473 4.790 4.320 -0.006 0.000 0.246 169 A C 0.196 177.847 177.584 0.113 0.000 1.078 169 A CA 0.212 52.249 52.037 0.001 0.000 0.770 169 A CB 0.225 19.280 19.000 0.093 0.000 1.011 169 A HN 0.342 nan 8.150 nan 0.000 0.494 170 R N 1.084 121.679 120.500 0.157 0.000 2.774 170 R HA 0.486 4.822 4.340 -0.006 0.000 0.272 170 R C -1.377 175.061 176.300 0.229 0.000 1.000 170 R CA -0.993 55.236 56.100 0.215 0.000 0.906 170 R CB 1.975 32.367 30.300 0.154 0.000 1.227 170 R HN 0.484 nan 8.270 nan 0.000 0.468 171 V N 2.025 122.114 119.914 0.291 0.000 2.637 171 V HA 0.138 4.254 4.120 -0.006 0.000 0.296 171 V C 0.654 176.839 176.094 0.151 0.000 1.046 171 V CA -0.188 62.252 62.300 0.232 0.000 1.066 171 V CB 1.176 33.160 31.823 0.268 0.000 0.968 171 V HN 0.910 nan 8.190 nan 0.000 0.483 172 A N 4.383 127.271 122.820 0.113 0.000 2.540 172 A HA 0.091 4.407 4.320 -0.006 0.000 0.239 172 A C 0.454 178.067 177.584 0.048 0.000 1.061 172 A CA 0.065 52.141 52.037 0.065 0.000 0.758 172 A CB -0.041 18.977 19.000 0.029 0.000 0.991 172 A HN 0.934 nan 8.150 nan 0.000 0.502 188 T N 1.240 115.820 114.554 0.045 0.000 2.743 188 T HA 0.354 4.700 4.350 -0.006 0.000 0.293 188 T C 1.391 176.150 174.700 0.098 0.000 0.945 188 T CA 0.066 62.187 62.100 0.034 0.000 1.030 188 T CB 1.169 70.072 68.868 0.058 0.000 0.912 188 T HN 0.732 nan 8.240 nan 0.000 0.483 189 R N 2.352 122.854 120.500 0.004 0.000 2.140 189 R HA -0.175 4.162 4.340 -0.006 0.000 0.250 189 R C 1.238 177.673 176.300 0.225 0.000 1.150 189 R CA 2.023 58.177 56.100 0.089 0.000 0.966 189 R CB -0.079 30.262 30.300 0.070 0.000 0.869 189 R HN 0.663 nan 8.270 nan 0.000 0.445 190 W N -0.743 120.540 121.300 -0.028 0.000 2.525 190 W HA -0.063 4.595 4.660 -0.003 0.000 0.259 190 W C 0.781 177.081 176.519 -0.365 0.000 1.253 190 W CA 0.489 57.664 57.345 -0.283 0.000 1.262 190 W CB -0.424 28.683 29.460 -0.588 0.000 1.122 190 W HN 0.243 nan 8.180 nan 0.000 0.607 191 Y N -0.161 120.371 120.300 0.386 0.000 2.588 191 Y HA 0.200 4.746 4.550 -0.006 0.000 0.247 191 Y C 1.004 177.113 175.900 0.349 0.000 1.157 191 Y CA -0.689 57.620 58.100 0.349 0.000 1.215 191 Y CB -0.157 38.429 38.460 0.210 0.000 1.245 191 Y HN -0.241 nan 8.280 nan 0.000 0.534 192 R N 0.846 121.546 120.500 0.334 0.000 2.312 192 R HA 0.788 5.124 4.340 -0.006 0.000 0.311 192 R C -0.075 176.139 176.300 -0.142 0.000 1.004 192 R CA -0.616 55.553 56.100 0.115 0.000 0.902 192 R CB 1.073 31.390 30.300 0.027 0.000 1.073 192 R HN 0.031 nan 8.270 nan 0.000 0.457 193 A N 4.627 127.216 122.820 -0.385 0.000 2.483 193 A HA 0.203 4.520 4.320 -0.006 0.000 0.238 193 A C -1.451 175.628 177.584 -0.843 0.000 1.070 193 A CA -1.410 50.021 52.037 -1.010 0.000 0.770 193 A CB -0.080 18.571 19.000 -0.581 0.000 1.008 193 A HN 0.830 nan 8.150 nan 0.000 0.497 194 P HA -0.163 nan 4.420 nan 0.000 0.219 194 P C 0.657 177.649 177.300 -0.514 0.000 1.146 194 P CA 1.421 64.070 63.100 -0.751 0.000 0.808 194 P CB 0.143 31.212 31.700 -1.052 0.000 0.779 195 E N 0.472 120.363 120.200 -0.514 0.000 2.049 195 E HA -0.170 4.176 4.350 -0.006 0.000 0.198 195 E C 2.205 178.704 176.600 -0.168 0.000 1.007 195 E CA 1.136 57.360 56.400 -0.294 0.000 0.809 195 E CB -1.211 28.344 29.700 -0.241 0.000 0.749 195 E HN 0.276 nan 8.360 nan 0.000 0.450 196 I N 0.215 120.638 120.570 -0.246 0.000 2.194 196 I HA -0.318 3.849 4.170 -0.006 0.000 0.246 196 I C 2.259 178.354 176.117 -0.037 0.000 1.093 196 I CA 1.374 62.561 61.300 -0.188 0.000 1.355 196 I CB -0.329 37.457 38.000 -0.357 0.000 1.046 196 I HN 0.159 nan 8.210 nan 0.000 0.413 197 M N -0.605 118.975 119.600 -0.034 0.000 2.558 197 M HA -0.034 4.442 4.480 -0.006 0.000 0.255 197 M C 0.874 177.272 176.300 0.164 0.000 1.113 197 M CA 0.745 56.120 55.300 0.125 0.000 1.097 197 M CB 0.191 32.933 32.600 0.237 0.000 1.426 197 M HN 0.143 nan 8.290 nan 0.000 0.488 198 L N 0.441 121.696 121.223 0.052 0.000 2.741 198 L HA 0.278 4.614 4.340 -0.006 0.000 0.237 198 L C 0.181 177.082 176.870 0.051 0.000 1.178 198 L CA 0.125 55.002 54.840 0.060 0.000 0.973 198 L CB -1.381 40.681 42.059 0.005 0.000 1.255 198 L HN 0.325 nan 8.230 nan 0.000 0.498 204 T N -0.764 113.932 114.554 0.237 0.000 2.804 204 T HA 0.369 4.715 4.350 -0.006 0.000 0.272 204 T C 0.656 175.404 174.700 0.079 0.000 0.986 204 T CA -0.561 61.609 62.100 0.117 0.000 0.999 204 T CB 1.308 70.221 68.868 0.076 0.000 1.307 204 T HN 0.716 nan 8.240 nan 0.000 0.586 205 K N 0.479 120.853 120.400 -0.043 0.000 2.281 205 K HA -0.075 4.241 4.320 -0.006 0.000 0.203 205 K C 2.213 178.828 176.600 0.025 0.000 1.046 205 K CA 1.583 57.743 56.287 -0.212 0.000 0.938 205 K CB -0.139 31.995 32.500 -0.609 0.000 0.737 205 K HN 0.569 nan 8.250 nan 0.000 0.458 206 S N 1.199 116.933 115.700 0.057 0.000 2.507 206 S HA -0.102 4.364 4.470 -0.006 0.000 0.235 206 S C 1.928 176.601 174.600 0.121 0.000 0.988 206 S CA 0.789 59.052 58.200 0.104 0.000 0.944 206 S CB -0.786 62.455 63.200 0.067 0.000 0.762 206 S HN 0.475 nan 8.310 nan 0.000 0.526 207 I N -0.582 120.035 120.570 0.079 0.000 2.394 207 I HA -0.055 4.111 4.170 -0.006 0.000 0.251 207 I C 1.506 177.712 176.117 0.147 0.000 1.136 207 I CA 1.493 62.819 61.300 0.043 0.000 1.425 207 I CB -0.431 37.489 38.000 -0.133 0.000 1.079 207 I HN -0.021 nan 8.210 nan 0.000 0.425 208 D N 1.641 122.150 120.400 0.181 0.000 2.149 208 D HA -0.056 4.580 4.640 -0.006 0.000 0.201 208 D C 2.384 178.764 176.300 0.134 0.000 0.972 208 D CA 1.088 55.189 54.000 0.169 0.000 0.835 208 D CB 0.030 40.972 40.800 0.238 0.000 0.966 208 D HN 0.349 nan 8.370 nan 0.000 0.476 209 I N 0.501 121.173 120.570 0.170 0.000 2.226 209 I HA -0.224 3.942 4.170 -0.006 0.000 0.245 209 I C 2.410 178.598 176.117 0.119 0.000 1.100 209 I CA 0.757 62.125 61.300 0.114 0.000 1.374 209 I CB -1.014 37.063 38.000 0.128 0.000 1.057 209 I HN 0.276 nan 8.210 nan 0.000 0.413 210 W N 2.231 123.548 121.300 0.029 0.000 2.318 210 W HA -0.264 4.393 4.660 -0.006 0.000 0.313 210 W C 2.583 179.152 176.519 0.084 0.000 1.221 210 W CA 2.099 59.473 57.345 0.049 0.000 1.266 210 W CB -0.325 29.153 29.460 0.029 0.000 1.150 210 W HN 0.122 nan 8.180 nan 0.000 0.496 211 S N 0.724 116.602 115.700 0.297 0.000 2.368 211 S HA -0.194 4.273 4.470 -0.006 0.000 0.225 211 S C 1.834 176.474 174.600 0.067 0.000 1.030 211 S CA 1.744 60.084 58.200 0.233 0.000 0.999 211 S CB -0.856 62.458 63.200 0.190 0.000 0.844 211 S HN 0.137 nan 8.310 nan 0.000 0.459 212 V N 1.896 121.803 119.914 -0.011 0.000 2.407 212 V HA -0.152 3.964 4.120 -0.006 0.000 0.248 212 V C 2.623 178.642 176.094 -0.125 0.000 1.055 212 V CA 1.855 64.109 62.300 -0.077 0.000 1.049 212 V CB -1.609 30.160 31.823 -0.090 0.000 0.662 212 V HN 0.586 nan 8.190 nan 0.000 0.455 213 G N -0.815 107.873 108.800 -0.186 0.000 2.459 213 G HA2 -0.281 3.675 3.960 -0.006 0.000 0.217 213 G HA3 -0.281 3.675 3.960 -0.006 0.000 0.217 213 G C 1.735 176.455 174.900 -0.299 0.000 1.183 213 G CA 1.359 46.270 45.100 -0.315 0.000 0.776 213 G HN 0.542 nan 8.290 nan 0.000 0.552 214 C N 0.416 119.571 119.300 -0.242 0.000 2.411 214 C HA 0.005 4.461 4.460 -0.006 0.000 0.279 214 C C 2.823 177.826 174.990 0.021 0.000 1.288 214 C CA 0.500 59.457 59.018 -0.101 0.000 1.764 214 C CB -1.024 26.789 27.740 0.121 0.000 1.974 214 C HN 0.464 nan 8.230 nan 0.000 0.498 215 I N -0.174 120.415 120.570 0.033 0.000 2.406 215 I HA -0.129 4.038 4.170 -0.006 0.000 0.249 215 I C 2.454 178.531 176.117 -0.068 0.000 1.122 215 I CA 0.788 62.097 61.300 0.016 0.000 1.431 215 I CB -0.446 37.524 38.000 -0.050 0.000 1.087 215 I HN 0.237 nan 8.210 nan 0.000 0.424 216 L N 1.543 122.681 121.223 -0.141 0.000 2.012 216 L HA -0.158 4.178 4.340 -0.006 0.000 0.210 216 L C 2.570 179.263 176.870 -0.294 0.000 1.073 216 L CA 2.210 56.925 54.840 -0.209 0.000 0.748 216 L CB -0.884 41.005 42.059 -0.283 0.000 0.891 216 L HN 0.193 nan 8.230 nan 0.000 0.431 217 A N -1.090 121.533 122.820 -0.328 0.000 1.972 217 A HA -0.261 4.055 4.320 -0.006 0.000 0.219 217 A C 2.334 179.842 177.584 -0.127 0.000 1.169 217 A CA 1.822 53.633 52.037 -0.377 0.000 0.635 217 A CB -0.637 18.249 19.000 -0.190 0.000 0.810 217 A HN 0.639 nan 8.150 nan 0.000 0.446 218 E N -0.798 119.368 120.200 -0.056 0.000 2.158 218 E HA -0.051 4.295 4.350 -0.006 0.000 0.191 218 E C 1.980 178.582 176.600 0.003 0.000 0.982 218 E CA 0.678 57.091 56.400 0.021 0.000 0.823 218 E CB -0.155 29.598 29.700 0.088 0.000 0.766 218 E HN 0.640 nan 8.360 nan 0.000 0.468 219 M N 0.261 119.838 119.600 -0.038 0.000 2.279 219 M HA -0.133 4.343 4.480 -0.006 0.000 0.264 219 M C 2.045 178.310 176.300 -0.058 0.000 1.062 219 M CA 1.058 56.339 55.300 -0.032 0.000 1.099 219 M CB -0.041 32.557 32.600 -0.004 0.000 1.394 219 M HN 0.218 nan 8.290 nan 0.000 0.426 220 L N -0.750 120.409 121.223 -0.105 0.000 2.156 220 L HA -0.111 4.225 4.340 -0.006 0.000 0.208 220 L C 2.249 179.178 176.870 0.098 0.000 1.095 220 L CA 1.275 56.060 54.840 -0.091 0.000 0.770 220 L CB -0.306 41.523 42.059 -0.382 0.000 0.914 220 L HN 0.359 nan 8.230 nan 0.000 0.439 221 S N -3.293 112.508 115.700 0.168 0.000 2.666 221 S HA 0.141 4.607 4.470 -0.006 0.000 0.239 221 S C 0.561 175.227 174.600 0.110 0.000 1.031 221 S CA -0.101 58.215 58.200 0.194 0.000 1.015 221 S CB 0.160 63.518 63.200 0.262 0.000 0.981 221 S HN 0.389 nan 8.310 nan 0.000 0.547 222 N N 1.491 120.235 118.700 0.072 0.000 2.741 222 N HA -0.189 4.547 4.740 -0.006 0.000 0.251 222 N C -0.315 175.215 175.510 0.032 0.000 1.112 222 N CA 1.407 54.484 53.050 0.044 0.000 0.750 222 N CB -1.084 37.437 38.487 0.055 0.000 1.119 222 N HN 0.900 nan 8.380 nan 0.000 0.561 223 R N -2.185 118.334 120.500 0.031 0.000 2.668 223 R HA 0.627 4.963 4.340 -0.006 0.000 0.272 223 R C -3.457 172.817 176.300 -0.043 0.000 1.019 223 R CA -1.895 54.199 56.100 -0.011 0.000 0.894 223 R CB 1.625 31.902 30.300 -0.039 0.000 1.228 223 R HN -0.258 nan 8.270 nan 0.000 0.460 224 P HA 0.050 nan 4.420 nan 0.000 0.268 224 P C 0.347 177.463 177.300 -0.308 0.000 1.205 224 P CA -0.241 62.727 63.100 -0.221 0.000 0.771 224 P CB 0.667 32.066 31.700 -0.501 0.000 0.858 225 I N 1.683 122.039 120.570 -0.355 0.000 2.500 225 I HA -0.045 4.121 4.170 -0.006 0.000 0.252 225 I C -0.090 175.643 176.117 -0.639 0.000 1.142 225 I CA 1.118 62.103 61.300 -0.524 0.000 1.451 225 I CB 0.201 37.799 38.000 -0.670 0.000 1.093 225 I HN 0.129 nan 8.210 nan 0.000 0.430 226 F N 2.537 122.359 119.950 -0.213 0.000 2.531 226 F HA 0.390 4.913 4.527 -0.006 0.000 0.333 226 F C -2.330 173.053 175.800 -0.695 0.000 1.292 226 F CA -3.084 54.760 58.000 -0.261 0.000 1.184 226 F CB 0.141 39.134 39.000 -0.011 0.000 1.426 226 F HN -0.051 nan 8.300 nan 0.000 0.559 227 P HA 0.147 nan 4.420 nan 0.000 0.231 227 P C 0.577 177.294 177.300 -0.971 0.000 1.811 227 P CA 0.218 62.414 63.100 -1.506 0.000 1.051 227 P CB 0.405 31.376 31.700 -1.214 0.000 1.951 228 G N 2.902 111.388 108.800 -0.523 0.000 2.378 228 G HA2 0.038 3.994 3.960 -0.006 0.000 0.255 228 G HA3 0.038 3.994 3.960 -0.006 0.000 0.255 228 G C 0.976 175.951 174.900 0.126 0.000 1.270 228 G CA -0.429 44.559 45.100 -0.187 0.000 0.876 228 G HN 0.118 nan 8.290 nan 0.000 0.521 229 K N 0.791 121.212 120.400 0.036 0.000 2.155 229 K HA -0.016 4.300 4.320 -0.006 0.000 0.203 229 K C 0.676 177.396 176.600 0.200 0.000 1.052 229 K CA 1.153 57.532 56.287 0.153 0.000 0.948 229 K CB -0.085 32.521 32.500 0.176 0.000 0.728 229 K HN 0.927 nan 8.250 nan 0.000 0.448 230 H N -5.133 114.029 119.070 0.153 0.000 2.990 230 H HA 0.140 4.693 4.556 -0.006 0.000 0.343 230 H C 0.755 176.181 175.328 0.164 0.000 1.270 230 H CA -0.947 55.187 56.048 0.144 0.000 1.118 230 H CB 0.147 29.977 29.762 0.115 0.000 1.861 230 H HN -0.106 nan 8.280 nan 0.000 0.544 231 Y N 0.968 121.364 120.300 0.160 0.000 2.193 231 Y HA -0.224 4.323 4.550 -0.006 0.000 0.285 231 Y C 1.294 177.235 175.900 0.068 0.000 1.166 231 Y CA 1.759 59.909 58.100 0.083 0.000 1.181 231 Y CB -0.352 38.143 38.460 0.057 0.000 0.976 231 Y HN 0.538 nan 8.280 nan 0.000 0.520 232 L N 1.083 122.216 121.223 -0.150 0.000 1.994 232 L HA -0.171 4.165 4.340 -0.006 0.000 0.208 232 L C 2.135 178.908 176.870 -0.162 0.000 1.071 232 L CA 2.381 57.053 54.840 -0.280 0.000 0.745 232 L CB -1.131 40.901 42.059 -0.046 0.000 0.892 232 L HN 0.336 nan 8.230 nan 0.000 0.431 233 D N -1.704 118.508 120.400 -0.314 0.000 2.218 233 D HA -0.230 4.407 4.640 -0.006 0.000 0.204 233 D C 2.125 178.456 176.300 0.053 0.000 0.976 233 D CA 0.678 54.533 54.000 -0.242 0.000 0.853 233 D CB 0.178 40.618 40.800 -0.600 0.000 0.939 233 D HN 0.284 nan 8.370 nan 0.000 0.481 234 Q N -0.235 119.546 119.800 -0.031 0.000 2.079 234 Q HA 0.017 4.354 4.340 -0.006 0.000 0.200 234 Q C 2.067 178.062 176.000 -0.007 0.000 0.974 234 Q CA 1.140 56.957 55.803 0.024 0.000 0.840 234 Q CB -0.260 28.503 28.738 0.041 0.000 0.898 234 Q HN 0.368 nan 8.270 nan 0.000 0.430 235 L N 0.178 121.351 121.223 -0.083 0.000 2.156 235 L HA -0.095 4.242 4.340 -0.006 0.000 0.208 235 L C 2.157 179.011 176.870 -0.027 0.000 1.095 235 L CA 0.634 55.429 54.840 -0.075 0.000 0.770 235 L CB -0.430 41.562 42.059 -0.111 0.000 0.914 235 L HN 0.315 nan 8.230 nan 0.000 0.439 236 N N -0.253 118.449 118.700 0.004 0.000 2.084 236 N HA -0.213 4.523 4.740 -0.006 0.000 0.190 236 N C 1.821 177.294 175.510 -0.061 0.000 1.030 236 N CA 1.608 54.638 53.050 -0.032 0.000 0.849 236 N CB -0.179 38.283 38.487 -0.042 0.000 1.012 236 N HN 0.416 nan 8.380 nan 0.000 0.423 237 H N 1.044 120.090 119.070 -0.040 0.000 2.352 237 H HA 0.024 4.576 4.556 -0.007 0.000 0.299 237 H C 2.209 177.551 175.328 0.022 0.000 1.097 237 H CA 1.148 57.223 56.048 0.045 0.000 1.311 237 H CB -0.120 29.718 29.762 0.128 0.000 1.377 237 H HN 0.203 nan 8.280 nan 0.000 0.504 238 I N 0.144 120.615 120.570 -0.165 0.000 2.127 238 I HA -0.273 3.894 4.170 -0.006 0.000 0.241 238 I C 1.843 177.899 176.117 -0.102 0.000 1.075 238 I CA 1.298 62.298 61.300 -0.499 0.000 1.334 238 I CB -0.321 37.428 38.000 -0.418 0.000 1.040 238 I HN 0.230 nan 8.210 nan 0.000 0.405 239 L N 0.464 121.638 121.223 -0.082 0.000 2.362 239 L HA -0.072 4.264 4.340 -0.006 0.000 0.219 239 L C 2.501 179.306 176.870 -0.109 0.000 1.134 239 L CA 0.961 55.736 54.840 -0.109 0.000 0.807 239 L CB -1.028 40.942 42.059 -0.149 0.000 0.927 239 L HN 0.335 nan 8.230 nan 0.000 0.447 240 G N -0.043 108.715 108.800 -0.071 0.000 2.534 240 G HA2 -0.109 3.847 3.960 -0.006 0.000 0.217 240 G HA3 -0.109 3.847 3.960 -0.006 0.000 0.217 240 G C 1.461 176.320 174.900 -0.068 0.000 1.128 240 G CA 0.299 45.347 45.100 -0.087 0.000 0.784 240 G HN 0.195 nan 8.290 nan 0.000 0.542 241 I N -0.258 120.310 120.570 -0.002 0.000 3.194 241 I HA 0.213 4.380 4.170 -0.006 0.000 0.271 241 I C 2.470 178.497 176.117 -0.149 0.000 1.150 241 I CA 0.366 61.628 61.300 -0.062 0.000 1.440 241 I CB -0.880 37.175 38.000 0.092 0.000 1.276 241 I HN 0.091 nan 8.210 nan 0.000 0.457 242 L N 0.840 122.039 121.223 -0.039 0.000 2.313 242 L HA 0.195 4.531 4.340 -0.006 0.000 0.214 242 L C 1.119 177.924 176.870 -0.107 0.000 1.119 242 L CA 0.714 55.533 54.840 -0.034 0.000 0.809 242 L CB -0.733 41.395 42.059 0.117 0.000 0.933 242 L HN 0.458 nan 8.230 nan 0.000 0.449 243 G N -0.513 108.196 108.800 -0.153 0.000 2.707 243 G HA2 -0.202 3.754 3.960 -0.006 0.000 0.686 243 G HA3 -0.202 3.754 3.960 -0.006 0.000 0.686 243 G C -0.322 174.431 174.900 -0.244 0.000 1.315 243 G CA -0.579 44.392 45.100 -0.216 0.000 0.832 243 G HN 0.047 nan 8.290 nan 0.000 0.573 244 S N 1.949 117.472 115.700 -0.295 0.000 2.558 244 S HA 0.385 4.851 4.470 -0.006 0.000 0.291 244 S C -1.575 172.883 174.600 -0.237 0.000 1.306 244 S CA 0.205 58.259 58.200 -0.243 0.000 1.056 244 S CB 0.610 63.718 63.200 -0.153 0.000 0.836 244 S HN 0.704 nan 8.310 nan 0.000 0.504 245 P HA 0.188 nan 4.420 nan 0.000 0.271 245 P C -0.135 177.049 177.300 -0.194 0.000 1.218 245 P CA -0.512 62.337 63.100 -0.418 0.000 0.780 245 P CB 0.498 31.874 31.700 -0.541 0.000 0.901 246 S N 1.864 117.483 115.700 -0.136 0.000 2.634 246 S HA 0.043 4.509 4.470 -0.006 0.000 0.261 246 S C 1.219 175.808 174.600 -0.020 0.000 1.271 246 S CA -0.117 58.056 58.200 -0.044 0.000 0.985 246 S CB 0.395 63.593 63.200 -0.004 0.000 0.968 246 S HN 0.331 nan 8.310 nan 0.000 0.568 247 Q N 0.856 120.658 119.800 0.005 0.000 1.993 247 Q HA -0.083 4.253 4.340 -0.006 0.000 0.202 247 Q C 2.100 178.126 176.000 0.043 0.000 0.984 247 Q CA 2.027 57.841 55.803 0.019 0.000 0.837 247 Q CB -0.667 28.082 28.738 0.019 0.000 0.902 247 Q HN 0.928 nan 8.270 nan 0.000 0.423 248 E N 0.507 120.740 120.200 0.054 0.000 2.160 248 E HA -0.245 4.101 4.350 -0.006 0.000 0.195 248 E C 0.970 177.642 176.600 0.119 0.000 0.991 248 E CA 1.245 57.693 56.400 0.081 0.000 0.810 248 E CB -0.002 29.747 29.700 0.082 0.000 0.742 248 E HN 0.312 nan 8.360 nan 0.000 0.466 249 D N 0.243 120.717 120.400 0.124 0.000 2.144 249 D HA -0.133 4.503 4.640 -0.006 0.000 0.199 249 D C 1.976 178.443 176.300 0.279 0.000 0.984 249 D CA 0.810 54.947 54.000 0.228 0.000 0.834 249 D CB -0.058 40.808 40.800 0.110 0.000 0.955 249 D HN 0.283 nan 8.370 nan 0.000 0.465 250 L N 0.081 121.396 121.223 0.152 0.000 2.179 250 L HA 0.001 4.337 4.340 -0.006 0.000 0.208 250 L C 1.331 178.273 176.870 0.120 0.000 1.096 250 L CA 0.308 55.233 54.840 0.141 0.000 0.779 250 L CB -0.266 41.835 42.059 0.069 0.000 0.922 250 L HN -0.061 nan 8.230 nan 0.000 0.443 251 N N 1.162 119.924 118.700 0.104 0.000 2.671 251 N HA 0.031 4.767 4.740 -0.006 0.000 0.274 251 N C -0.401 175.166 175.510 0.095 0.000 1.188 251 N CA 0.023 53.125 53.050 0.086 0.000 1.065 251 N CB 0.236 38.766 38.487 0.073 0.000 1.415 251 N HN 0.372 nan 8.380 nan 0.000 0.511 252 C N 1.988 121.341 119.300 0.088 0.000 3.327 252 C HA 0.364 4.820 4.460 -0.006 0.000 0.281 252 C C 0.769 175.799 174.990 0.067 0.000 2.479 252 C CA -0.789 58.281 59.018 0.087 0.000 1.427 252 C CB -1.741 26.043 27.740 0.074 0.000 2.734 252 C HN 0.687 nan 8.230 nan 0.000 0.491 253 I N 0.777 121.383 120.570 0.060 0.000 6.572 253 I HA -0.260 3.906 4.170 -0.006 0.000 0.126 253 I C 0.578 176.725 176.117 0.049 0.000 1.771 253 I CA 0.782 62.112 61.300 0.049 0.000 2.241 253 I CB -0.726 37.300 38.000 0.043 0.000 3.401 253 I HN 0.822 nan 8.210 nan 0.000 0.227 254 I N 2.104 122.708 120.570 0.057 0.000 2.696 254 I HA 0.060 4.226 4.170 -0.006 0.000 0.284 254 I C 1.071 177.225 176.117 0.062 0.000 1.129 254 I CA 0.011 61.350 61.300 0.064 0.000 1.410 254 I CB 0.690 38.738 38.000 0.081 0.000 1.399 254 I HN 0.423 nan 8.210 nan 0.000 0.579 255 N N 6.531 125.271 118.700 0.067 0.000 2.508 255 N HA 0.013 4.750 4.740 -0.006 0.000 0.264 255 N C 0.736 176.289 175.510 0.072 0.000 1.216 255 N CA -0.674 52.413 53.050 0.061 0.000 0.943 255 N CB 0.702 39.222 38.487 0.056 0.000 1.113 255 N HN 0.526 nan 8.380 nan 0.000 0.447 256 L N 1.141 122.399 121.223 0.059 0.000 2.013 256 L HA -0.200 4.137 4.340 -0.006 0.000 0.212 256 L C 2.027 178.945 176.870 0.080 0.000 1.073 256 L CA 1.897 56.774 54.840 0.060 0.000 0.753 256 L CB -1.077 41.009 42.059 0.046 0.000 0.890 256 L HN 0.758 nan 8.230 nan 0.000 0.432 257 K N -0.426 120.025 120.400 0.084 0.000 1.987 257 K HA -0.211 4.105 4.320 -0.006 0.000 0.216 257 K C 2.091 178.783 176.600 0.154 0.000 1.051 257 K CA 1.784 58.134 56.287 0.105 0.000 0.942 257 K CB -0.334 32.222 32.500 0.093 0.000 0.722 257 K HN 0.310 nan 8.250 nan 0.000 0.444 258 A N 1.618 124.542 122.820 0.173 0.000 1.908 258 A HA -0.213 4.103 4.320 -0.006 0.000 0.218 258 A C 2.190 179.881 177.584 0.179 0.000 1.181 258 A CA 1.681 53.840 52.037 0.203 0.000 0.627 258 A CB -0.534 18.593 19.000 0.212 0.000 0.818 258 A HN 0.270 nan 8.150 nan 0.000 0.445 259 R N -0.507 120.072 120.500 0.131 0.000 2.066 259 R HA -0.143 4.193 4.340 -0.006 0.000 0.232 259 R C 1.903 178.253 176.300 0.083 0.000 1.131 259 R CA 1.625 57.782 56.100 0.097 0.000 0.955 259 R CB -0.308 30.038 30.300 0.077 0.000 0.851 259 R HN 0.529 nan 8.270 nan 0.000 0.432 260 N N 0.032 118.790 118.700 0.096 0.000 2.084 260 N HA -0.224 4.512 4.740 -0.006 0.000 0.190 260 N C 1.545 177.115 175.510 0.100 0.000 1.030 260 N CA 1.358 54.458 53.050 0.084 0.000 0.849 260 N CB -0.648 37.891 38.487 0.087 0.000 1.012 260 N HN 0.293 nan 8.380 nan 0.000 0.423 261 Y N 1.379 121.692 120.300 0.021 0.000 2.097 261 Y HA -0.154 4.392 4.550 -0.007 0.000 0.282 261 Y C 2.070 177.966 175.900 -0.006 0.000 1.152 261 Y CA 1.229 59.336 58.100 0.011 0.000 1.136 261 Y CB -0.573 37.897 38.460 0.016 0.000 0.975 261 Y HN -0.088 nan 8.280 nan 0.000 0.498 262 L N -0.357 120.824 121.223 -0.069 0.000 2.079 262 L HA -0.226 4.110 4.340 -0.006 0.000 0.210 262 L C 2.241 179.018 176.870 -0.155 0.000 1.081 262 L CA 1.414 56.157 54.840 -0.161 0.000 0.752 262 L CB -1.336 40.707 42.059 -0.026 0.000 0.896 262 L HN 0.311 nan 8.230 nan 0.000 0.433 263 L N -1.121 120.054 121.223 -0.081 0.000 2.217 263 L HA -0.093 4.243 4.340 -0.006 0.000 0.211 263 L C 2.614 179.435 176.870 -0.082 0.000 1.107 263 L CA 1.624 56.426 54.840 -0.062 0.000 0.783 263 L CB -0.907 41.140 42.059 -0.020 0.000 0.919 263 L HN 0.436 nan 8.230 nan 0.000 0.442 264 S N -1.518 114.116 115.700 -0.109 0.000 2.461 264 S HA 0.034 4.500 4.470 -0.006 0.000 0.228 264 S C 0.983 175.488 174.600 -0.158 0.000 1.005 264 S CA -0.123 58.014 58.200 -0.105 0.000 0.942 264 S CB -0.561 62.601 63.200 -0.064 0.000 0.776 264 S HN 0.220 nan 8.310 nan 0.000 0.514 265 L N 2.318 123.385 121.223 -0.260 0.000 2.483 265 L HA 0.305 4.641 4.340 -0.006 0.000 0.275 265 L C -1.882 174.904 176.870 -0.141 0.000 1.220 265 L CA -1.761 52.926 54.840 -0.256 0.000 0.833 265 L CB -0.360 41.486 42.059 -0.356 0.000 1.102 265 L HN 0.173 nan 8.230 nan 0.000 0.490 266 P HA 0.068 nan 4.420 nan 0.000 0.275 266 P C -0.563 176.715 177.300 -0.038 0.000 1.266 266 P CA -0.472 62.596 63.100 -0.052 0.000 0.793 266 P CB 0.276 31.951 31.700 -0.042 0.000 1.074 267 H N 1.095 120.113 119.070 -0.087 0.000 2.897 267 H HA 0.084 4.636 4.556 -0.007 0.000 0.347 267 H C -0.381 174.894 175.328 -0.090 0.000 1.068 267 H CA 0.675 56.671 56.048 -0.087 0.000 1.426 267 H CB 0.434 30.153 29.762 -0.072 0.000 1.410 267 H HN 0.234 nan 8.280 nan 0.000 0.597 268 K N 4.360 124.332 120.400 -0.713 0.000 2.345 268 K HA 0.234 4.551 4.320 -0.006 0.000 0.255 268 K C -0.397 175.788 176.600 -0.693 0.000 0.934 268 K CA -0.968 55.001 56.287 -0.530 0.000 0.801 268 K CB 1.573 33.878 32.500 -0.325 0.000 1.137 268 K HN 0.607 nan 8.250 nan 0.000 0.424 269 N N 2.632 121.103 118.700 -0.382 0.000 2.530 269 N HA 0.015 4.751 4.740 -0.006 0.000 0.273 269 N C -0.345 175.049 175.510 -0.193 0.000 1.173 269 N CA -0.079 52.838 53.050 -0.221 0.000 0.967 269 N CB 1.094 39.529 38.487 -0.087 0.000 1.109 269 N HN 0.447 nan 8.380 nan 0.000 0.453 270 K N 1.353 121.660 120.400 -0.155 0.000 2.416 270 K HA 0.103 4.419 4.320 -0.006 0.000 0.283 270 K C -0.799 175.689 176.600 -0.186 0.000 1.037 270 K CA -0.307 55.878 56.287 -0.169 0.000 0.995 270 K CB 0.450 32.868 32.500 -0.135 0.000 0.938 270 K HN 0.177 nan 8.250 nan 0.000 0.475 271 V N 7.475 127.243 119.914 -0.243 0.000 2.406 271 V HA 0.195 4.311 4.120 -0.006 0.000 0.272 271 V C -2.046 173.820 176.094 -0.379 0.000 1.043 271 V CA -1.973 60.172 62.300 -0.257 0.000 0.915 271 V CB 0.805 32.484 31.823 -0.241 0.000 0.988 271 V HN 0.864 nan 8.190 nan 0.000 0.466 272 P HA 0.019 nan 4.420 nan 0.000 0.265 272 P C 0.171 177.347 177.300 -0.206 0.000 1.193 272 P CA 0.198 63.156 63.100 -0.237 0.000 0.765 272 P CB 0.380 32.030 31.700 -0.083 0.000 0.823 273 W N 2.083 123.421 121.300 0.063 0.000 2.338 273 W HA -0.226 4.430 4.660 -0.007 0.000 0.304 273 W C 2.089 178.689 176.519 0.135 0.000 1.212 273 W CA 1.316 58.739 57.345 0.131 0.000 1.264 273 W CB -1.075 28.459 29.460 0.123 0.000 1.142 273 W HN 0.430 nan 8.180 nan 0.000 0.512 274 N N 1.093 119.957 118.700 0.275 0.000 2.520 274 N HA -0.153 4.584 4.740 -0.006 0.000 0.185 274 N C 1.481 177.050 175.510 0.100 0.000 1.068 274 N CA 1.315 54.473 53.050 0.181 0.000 0.911 274 N CB -0.712 37.852 38.487 0.129 0.000 0.961 274 N HN 0.272 nan 8.380 nan 0.000 0.446 275 R N -0.422 120.103 120.500 0.042 0.000 2.206 275 R HA 0.290 4.626 4.340 -0.006 0.000 0.198 275 R C 1.912 178.158 176.300 -0.089 0.000 0.986 275 R CA -0.029 56.055 56.100 -0.025 0.000 1.029 275 R CB 0.028 30.295 30.300 -0.055 0.000 0.966 275 R HN 0.185 nan 8.270 nan 0.000 0.487 276 L N -0.008 121.129 121.223 -0.143 0.000 2.209 276 L HA 0.117 4.453 4.340 -0.006 0.000 0.207 276 L C -0.209 176.274 176.870 -0.646 0.000 1.094 276 L CA 0.828 55.422 54.840 -0.410 0.000 0.790 276 L CB 0.359 42.122 42.059 -0.494 0.000 0.932 276 L HN 0.102 nan 8.230 nan 0.000 0.447 277 F N -0.768 119.221 119.950 0.063 0.000 2.531 277 F HA 0.333 4.858 4.527 -0.004 0.000 0.333 277 F C -1.735 174.089 175.800 0.041 0.000 1.292 277 F CA -1.884 56.143 58.000 0.046 0.000 1.184 277 F CB 0.153 39.179 39.000 0.044 0.000 1.426 277 F HN -0.148 nan 8.300 nan 0.000 0.559 278 P HA -0.129 nan 4.420 nan 0.000 0.218 278 P C 0.293 177.653 177.300 0.100 0.000 1.148 278 P CA 1.571 64.725 63.100 0.090 0.000 0.822 278 P CB 0.166 31.893 31.700 0.045 0.000 0.784 279 N N -1.326 117.444 118.700 0.117 0.000 2.235 279 N HA 0.248 4.984 4.740 -0.006 0.000 0.209 279 N C 0.118 175.687 175.510 0.100 0.000 1.122 279 N CA -0.309 52.801 53.050 0.100 0.000 0.845 279 N CB 0.193 38.740 38.487 0.100 0.000 1.004 279 N HN 0.051 nan 8.380 nan 0.000 0.499 280 A N 0.707 123.593 122.820 0.109 0.000 2.354 280 A HA 0.123 4.439 4.320 -0.006 0.000 0.269 280 A C -0.012 177.586 177.584 0.022 0.000 1.109 280 A CA -0.458 51.607 52.037 0.047 0.000 0.800 280 A CB 0.315 19.315 19.000 0.001 0.000 1.045 280 A HN 0.163 nan 8.150 nan 0.000 0.489 281 D N 1.907 122.307 120.400 -0.000 0.000 2.581 281 D HA -0.044 4.593 4.640 -0.006 0.000 0.238 281 D C 1.610 177.885 176.300 -0.041 0.000 1.145 281 D CA 1.041 55.048 54.000 0.012 0.000 0.866 281 D CB 0.706 41.550 40.800 0.073 0.000 1.151 281 D HN 0.543 nan 8.370 nan 0.000 0.500 282 S N 3.806 119.513 115.700 0.012 0.000 2.442 282 S HA -0.165 4.301 4.470 -0.006 0.000 0.236 282 S C 1.555 176.153 174.600 -0.003 0.000 1.007 282 S CA 0.734 58.942 58.200 0.013 0.000 0.965 282 S CB -0.001 63.226 63.200 0.045 0.000 0.773 282 S HN 0.526 nan 8.310 nan 0.000 0.504 283 K N 1.490 121.905 120.400 0.026 0.000 2.062 283 K HA 0.151 4.467 4.320 -0.006 0.000 0.205 283 K C 2.627 179.133 176.600 -0.157 0.000 1.051 283 K CA 1.014 57.366 56.287 0.109 0.000 0.941 283 K CB -0.560 32.115 32.500 0.291 0.000 0.719 283 K HN 0.460 nan 8.250 nan 0.000 0.440 284 A N 1.743 124.187 122.820 -0.628 0.000 1.917 284 A HA -0.172 4.144 4.320 -0.006 0.000 0.219 284 A C 2.124 179.318 177.584 -0.649 0.000 1.182 284 A CA 1.423 52.770 52.037 -1.150 0.000 0.633 284 A CB -0.731 17.619 19.000 -1.084 0.000 0.819 284 A HN 0.167 nan 8.150 nan 0.000 0.448 285 L N -1.077 119.902 121.223 -0.406 0.000 2.093 285 L HA -0.169 4.168 4.340 -0.006 0.000 0.208 285 L C 2.347 179.006 176.870 -0.353 0.000 1.085 285 L CA 1.733 56.364 54.840 -0.348 0.000 0.755 285 L CB -0.639 41.363 42.059 -0.095 0.000 0.904 285 L HN 0.485 nan 8.230 nan 0.000 0.435 286 D N 0.283 120.568 120.400 -0.191 0.000 2.117 286 D HA -0.230 4.406 4.640 -0.006 0.000 0.197 286 D C 2.116 178.272 176.300 -0.239 0.000 0.987 286 D CA 0.957 54.906 54.000 -0.086 0.000 0.829 286 D CB 0.154 41.037 40.800 0.137 0.000 0.961 286 D HN 0.107 nan 8.370 nan 0.000 0.460 287 L N 0.022 120.931 121.223 -0.525 0.000 2.027 287 L HA -0.008 4.328 4.340 -0.006 0.000 0.206 287 L C 2.054 178.619 176.870 -0.509 0.000 1.074 287 L CA 1.229 55.636 54.840 -0.721 0.000 0.745 287 L CB -0.857 40.627 42.059 -0.958 0.000 0.898 287 L HN 0.200 nan 8.230 nan 0.000 0.433 288 L N 0.138 121.005 121.223 -0.592 0.000 2.021 288 L HA -0.294 4.042 4.340 -0.006 0.000 0.215 288 L C 2.171 178.567 176.870 -0.790 0.000 1.074 288 L CA 2.434 56.851 54.840 -0.706 0.000 0.760 288 L CB -1.137 40.398 42.059 -0.874 0.000 0.889 288 L HN 0.554 nan 8.230 nan 0.000 0.433 289 D N -0.814 119.096 120.400 -0.817 0.000 2.149 289 D HA -0.223 4.413 4.640 -0.006 0.000 0.198 289 D C 2.038 178.255 176.300 -0.139 0.000 0.990 289 D CA 1.587 55.291 54.000 -0.494 0.000 0.839 289 D CB 0.001 40.696 40.800 -0.175 0.000 0.948 289 D HN 0.427 nan 8.370 nan 0.000 0.460 290 K N -0.881 119.426 120.400 -0.155 0.000 2.228 290 K HA 0.047 4.363 4.320 -0.006 0.000 0.202 290 K C 2.157 178.737 176.600 -0.034 0.000 1.051 290 K CA 0.548 56.811 56.287 -0.040 0.000 0.960 290 K CB 0.063 32.544 32.500 -0.031 0.000 0.743 290 K HN 0.292 nan 8.250 nan 0.000 0.458 291 M N 0.474 119.996 119.600 -0.131 0.000 2.216 291 M HA -0.019 4.457 4.480 -0.006 0.000 0.264 291 M C 1.084 177.325 176.300 -0.097 0.000 1.080 291 M CA 1.129 56.364 55.300 -0.108 0.000 1.153 291 M CB 0.062 32.542 32.600 -0.201 0.000 1.356 291 M HN -0.005 nan 8.290 nan 0.000 0.432 292 L N 1.155 122.238 121.223 -0.232 0.000 2.873 292 L HA 0.117 4.454 4.340 -0.006 0.000 0.236 292 L C -0.211 176.802 176.870 0.238 0.000 1.375 292 L CA -0.236 54.428 54.840 -0.294 0.000 1.239 292 L CB -1.021 40.827 42.059 -0.352 0.000 1.603 292 L HN 0.062 nan 8.230 nan 0.000 0.430 293 T N -0.465 114.294 114.554 0.342 0.000 2.771 293 T HA 0.088 4.434 4.350 -0.006 0.000 0.291 293 T C 0.812 175.820 174.700 0.513 0.000 0.954 293 T CA -0.315 62.022 62.100 0.396 0.000 1.045 293 T CB 1.137 70.155 68.868 0.251 0.000 0.917 293 T HN 0.213 nan 8.240 nan 0.000 0.484 294 F N 3.818 123.964 119.950 0.328 0.000 2.065 294 F HA -0.110 4.413 4.527 -0.006 0.000 0.298 294 F C 1.440 177.271 175.800 0.051 0.000 1.112 294 F CA 1.178 59.285 58.000 0.178 0.000 1.212 294 F CB 0.139 39.199 39.000 0.101 0.000 0.975 294 F HN 0.447 nan 8.300 nan 0.000 0.476 295 N N 1.707 120.537 118.700 0.217 0.000 2.420 295 N HA 0.055 4.791 4.740 -0.006 0.000 0.262 295 N C -1.827 173.671 175.510 -0.021 0.000 1.144 295 N CA -2.135 50.951 53.050 0.060 0.000 0.952 295 N CB 0.893 39.483 38.487 0.173 0.000 1.081 295 N HN 0.053 nan 8.380 nan 0.000 0.480 296 P HA -0.117 nan 4.420 nan 0.000 0.222 296 P C 0.529 177.759 177.300 -0.116 0.000 1.147 296 P CA 1.226 64.222 63.100 -0.173 0.000 0.790 296 P CB 0.174 31.700 31.700 -0.291 0.000 0.780 297 H N 0.456 119.561 119.070 0.058 0.000 2.462 297 H HA 0.094 4.647 4.556 -0.006 0.000 0.292 297 H C 1.478 176.850 175.328 0.073 0.000 1.049 297 H CA 0.989 57.073 56.048 0.061 0.000 1.334 297 H CB -0.210 29.585 29.762 0.054 0.000 1.404 297 H HN 0.295 nan 8.280 nan 0.000 0.544 298 K N 0.635 121.139 120.400 0.174 0.000 2.374 298 K HA 0.096 4.412 4.320 -0.006 0.000 0.196 298 K C 0.916 177.595 176.600 0.130 0.000 1.023 298 K CA -0.236 56.140 56.287 0.148 0.000 1.103 298 K CB 0.965 33.556 32.500 0.151 0.000 0.848 298 K HN -0.016 nan 8.250 nan 0.000 0.528 299 R N 1.931 122.505 120.500 0.124 0.000 2.491 299 R HA 0.156 4.493 4.340 -0.006 0.000 0.283 299 R C -0.184 176.177 176.300 0.101 0.000 1.072 299 R CA -0.173 56.000 56.100 0.122 0.000 1.048 299 R CB 0.388 30.770 30.300 0.136 0.000 0.983 299 R HN 0.092 nan 8.270 nan 0.000 0.450 300 I N 3.414 124.032 120.570 0.080 0.000 2.683 300 I HA -0.075 4.092 4.170 -0.006 0.000 0.286 300 I C 0.090 176.251 176.117 0.073 0.000 1.175 300 I CA 0.574 61.913 61.300 0.065 0.000 1.429 300 I CB 0.465 38.486 38.000 0.035 0.000 1.371 300 I HN 0.679 nan 8.210 nan 0.000 0.569 301 E N 4.865 125.112 120.200 0.078 0.000 2.312 301 E HA 0.047 4.393 4.350 -0.006 0.000 0.259 301 E C 0.704 177.351 176.600 0.079 0.000 1.122 301 E CA -0.469 55.987 56.400 0.094 0.000 0.922 301 E CB 1.683 31.439 29.700 0.093 0.000 1.109 301 E HN 0.598 nan 8.360 nan 0.000 0.442 302 V N 1.593 121.570 119.914 0.105 0.000 2.332 302 V HA -0.244 3.872 4.120 -0.006 0.000 0.248 302 V C 1.676 177.789 176.094 0.032 0.000 1.055 302 V CA 1.977 64.309 62.300 0.052 0.000 1.038 302 V CB -0.287 31.554 31.823 0.031 0.000 0.651 302 V HN 0.597 nan 8.190 nan 0.000 0.450 303 E N -0.526 119.706 120.200 0.053 0.000 2.107 303 E HA -0.213 4.133 4.350 -0.006 0.000 0.191 303 E C 2.205 178.804 176.600 -0.002 0.000 0.982 303 E CA 1.376 57.806 56.400 0.049 0.000 0.809 303 E CB -0.183 29.566 29.700 0.081 0.000 0.756 303 E HN 0.765 nan 8.360 nan 0.000 0.459 304 Q N 0.506 120.317 119.800 0.019 0.000 2.170 304 Q HA -0.086 4.250 4.340 -0.006 0.000 0.203 304 Q C 2.161 178.162 176.000 0.000 0.000 0.976 304 Q CA 1.321 57.130 55.803 0.011 0.000 0.858 304 Q CB -0.203 28.561 28.738 0.042 0.000 0.907 304 Q HN 0.166 nan 8.270 nan 0.000 0.433 305 A N 1.262 124.084 122.820 0.003 0.000 1.873 305 A HA -0.142 4.174 4.320 -0.006 0.000 0.215 305 A C 2.124 179.699 177.584 -0.015 0.000 1.186 305 A CA 1.035 53.073 52.037 0.002 0.000 0.616 305 A CB -0.734 18.257 19.000 -0.015 0.000 0.823 305 A HN 0.280 nan 8.150 nan 0.000 0.442 306 L N -0.658 120.525 121.223 -0.066 0.000 2.081 306 L HA -0.233 4.103 4.340 -0.006 0.000 0.212 306 L C 2.839 179.401 176.870 -0.513 0.000 1.080 306 L CA 1.232 55.998 54.840 -0.124 0.000 0.754 306 L CB -0.336 41.709 42.059 -0.023 0.000 0.893 306 L HN 0.437 nan 8.230 nan 0.000 0.433 307 A N -2.271 120.163 122.820 -0.645 0.000 2.206 307 A HA -0.095 4.221 4.320 -0.006 0.000 0.211 307 A C 1.047 178.489 177.584 -0.237 0.000 1.158 307 A CA -0.001 51.584 52.037 -0.754 0.000 0.761 307 A CB -0.738 17.999 19.000 -0.438 0.000 0.801 307 A HN 0.370 nan 8.150 nan 0.000 0.473 308 H N 0.548 119.518 119.070 -0.167 0.000 2.897 308 H HA 0.062 4.614 4.556 -0.007 0.000 0.347 308 H C -1.736 173.590 175.328 -0.004 0.000 1.068 308 H CA -1.008 55.013 56.048 -0.046 0.000 1.426 308 H CB 1.031 30.793 29.762 -0.001 0.000 1.410 308 H HN 0.005 nan 8.280 nan 0.000 0.597 309 P HA -0.203 nan 4.420 nan 0.000 0.217 309 P C 1.156 178.514 177.300 0.097 0.000 1.148 309 P CA 1.230 64.250 63.100 -0.133 0.000 0.828 309 P CB -0.252 31.311 31.700 -0.228 0.000 0.783 310 Y N -0.018 120.426 120.300 0.240 0.000 2.384 310 Y HA -0.112 4.434 4.550 -0.006 0.000 0.289 310 Y C 1.556 177.541 175.900 0.142 0.000 1.152 310 Y CA 1.331 59.554 58.100 0.205 0.000 1.258 310 Y CB -0.697 37.888 38.460 0.209 0.000 0.979 310 Y HN -0.106 nan 8.280 nan 0.000 0.549 311 L N 0.299 121.551 121.223 0.050 0.000 2.728 311 L HA 0.103 4.440 4.340 -0.006 0.000 0.238 311 L C 1.882 178.756 176.870 0.007 0.000 1.143 311 L CA 0.436 55.268 54.840 -0.012 0.000 0.937 311 L CB -0.137 42.000 42.059 0.130 0.000 1.225 311 L HN 0.196 nan 8.230 nan 0.000 0.507 312 E N 0.478 120.669 120.200 -0.015 0.000 2.219 312 E HA -0.335 4.012 4.350 -0.006 0.000 0.198 312 E C 1.936 178.481 176.600 -0.093 0.000 0.998 312 E CA 1.567 57.968 56.400 0.002 0.000 0.818 312 E CB -0.099 29.592 29.700 -0.015 0.000 0.741 312 E HN 0.551 nan 8.360 nan 0.000 0.477 313 Q N -1.143 118.518 119.800 -0.232 0.000 2.311 313 Q HA -0.112 4.224 4.340 -0.006 0.000 0.203 313 Q C 0.679 176.276 176.000 -0.672 0.000 0.954 313 Q CA 1.039 56.564 55.803 -0.464 0.000 0.885 313 Q CB 0.123 28.495 28.738 -0.609 0.000 0.963 313 Q HN 0.504 nan 8.270 nan 0.000 0.471 314 Y N -2.026 118.094 120.300 -0.300 0.000 2.467 314 Y HA 0.099 4.645 4.550 -0.007 0.000 0.259 314 Y C -0.106 175.407 175.900 -0.645 0.000 1.084 314 Y CA -0.706 57.037 58.100 -0.594 0.000 1.275 314 Y CB 0.234 38.151 38.460 -0.905 0.000 1.208 314 Y HN 0.043 nan 8.280 nan 0.000 0.511 315 Y N 3.058 123.199 120.300 -0.264 0.000 2.802 315 Y HA 0.154 4.700 4.550 -0.006 0.000 0.333 315 Y C -0.434 175.469 175.900 0.006 0.000 1.244 315 Y CA -0.184 57.911 58.100 -0.008 0.000 1.558 315 Y CB -0.016 38.475 38.460 0.052 0.000 1.233 315 Y HN 0.119 nan 8.280 nan 0.000 0.547 316 D N 8.380 128.714 120.400 -0.110 0.000 2.381 316 D HA 0.295 4.931 4.640 -0.006 0.000 0.245 316 D C -2.372 173.816 176.300 -0.187 0.000 1.297 316 D CA -1.849 52.024 54.000 -0.212 0.000 0.931 316 D CB 1.302 42.077 40.800 -0.041 0.000 1.334 316 D HN 0.220 nan 8.370 nan 0.000 0.535 317 P HA -0.091 nan 4.420 nan 0.000 0.221 317 P C 1.261 178.529 177.300 -0.053 0.000 1.145 317 P CA 0.711 63.702 63.100 -0.181 0.000 0.795 317 P CB 0.399 31.962 31.700 -0.229 0.000 0.775 318 S N -0.781 114.875 115.700 -0.072 0.000 2.382 318 S HA -0.146 4.320 4.470 -0.006 0.000 0.228 318 S C 1.234 175.842 174.600 0.013 0.000 1.027 318 S CA 1.482 59.668 58.200 -0.024 0.000 0.991 318 S CB -0.686 62.492 63.200 -0.036 0.000 0.823 318 S HN 0.202 nan 8.310 nan 0.000 0.469 319 D N 1.096 121.516 120.400 0.033 0.000 3.008 319 D HA 0.207 4.843 4.640 -0.006 0.000 0.312 319 D C -0.756 175.613 176.300 0.115 0.000 1.361 319 D CA -0.084 53.955 54.000 0.065 0.000 0.858 319 D CB 0.015 40.855 40.800 0.066 0.000 1.098 319 D HN 0.181 nan 8.370 nan 0.000 0.482 320 E N 1.512 121.787 120.200 0.124 0.000 3.132 320 E HA 0.220 4.567 4.350 -0.006 0.000 0.241 320 E C -2.401 174.309 176.600 0.184 0.000 1.196 320 E CA -1.592 54.913 56.400 0.175 0.000 0.869 320 E CB 1.556 31.376 29.700 0.201 0.000 1.387 320 E HN 0.240 nan 8.360 nan 0.000 0.393 321 P HA 0.162 nan 4.420 nan 0.000 0.272 321 P C -0.133 177.350 177.300 0.306 0.000 1.230 321 P CA -0.115 63.122 63.100 0.228 0.000 0.788 321 P CB 0.919 32.746 31.700 0.212 0.000 0.949 322 I N -2.489 118.196 120.570 0.192 0.000 2.957 322 I HA 0.775 4.941 4.170 -0.006 0.000 0.310 322 I C -0.323 175.722 176.117 -0.119 0.000 1.063 322 I CA -1.877 59.434 61.300 0.019 0.000 1.033 322 I CB 1.962 39.947 38.000 -0.024 0.000 1.230 322 I HN 0.230 nan 8.210 nan 0.000 0.447 323 A N 2.267 124.770 122.820 -0.530 0.000 2.488 323 A HA 0.234 4.550 4.320 -0.006 0.000 0.249 323 A C 0.841 178.337 177.584 -0.147 0.000 1.083 323 A CA -0.202 51.532 52.037 -0.506 0.000 0.768 323 A CB 0.070 18.672 19.000 -0.664 0.000 1.017 323 A HN 0.871 nan 8.150 nan 0.000 0.496 324 E N 1.578 121.759 120.200 -0.030 0.000 2.070 324 E HA 0.044 4.390 4.350 -0.006 0.000 0.197 324 E C 0.809 177.408 176.600 -0.002 0.000 1.004 324 E CA 1.966 58.374 56.400 0.013 0.000 0.805 324 E CB -0.306 29.424 29.700 0.050 0.000 0.744 324 E HN 0.868 nan 8.360 nan 0.000 0.451 325 A N 0.129 122.950 122.820 0.000 0.000 2.539 325 A HA 0.576 4.892 4.320 -0.006 0.000 0.296 325 A C -2.606 174.985 177.584 0.011 0.000 1.073 325 A CA -1.653 50.385 52.037 0.001 0.000 0.700 325 A CB 0.869 19.873 19.000 0.007 0.000 1.296 325 A HN -0.083 nan 8.150 nan 0.000 0.405 326 P HA 0.215 nan 4.420 nan 0.000 0.269 326 P C -0.729 176.624 177.300 0.087 0.000 1.215 326 P CA 0.192 63.321 63.100 0.048 0.000 0.780 326 P CB 0.276 31.991 31.700 0.025 0.000 0.898 327 F N 2.145 122.085 119.950 -0.016 0.000 2.375 327 F HA 0.419 4.942 4.527 -0.006 0.000 0.333 327 F C 0.749 176.462 175.800 -0.146 0.000 1.104 327 F CA 0.285 58.240 58.000 -0.074 0.000 1.149 327 F CB 0.933 39.902 39.000 -0.051 0.000 1.190 327 F HN 0.180 nan 8.300 nan 0.000 0.533 328 K N 4.231 124.197 120.400 -0.724 0.000 2.546 328 K HA 0.366 4.682 4.320 -0.006 0.000 0.264 328 K C -1.961 174.224 176.600 -0.692 0.000 0.937 328 K CA -0.717 55.288 56.287 -0.470 0.000 0.833 328 K CB 1.535 33.898 32.500 -0.228 0.000 1.378 328 K HN 0.453 nan 8.250 nan 0.000 0.432 329 F N 2.440 122.316 119.950 -0.124 0.000 2.415 329 F HA 0.182 4.705 4.527 -0.006 0.000 0.348 329 F C 1.399 177.161 175.800 -0.064 0.000 1.119 329 F CA -0.469 57.486 58.000 -0.076 0.000 1.069 329 F CB 1.257 40.279 39.000 0.036 0.000 1.124 329 F HN 0.605 nan 8.300 nan 0.000 0.472 330 D N 2.187 122.658 120.400 0.117 0.000 2.092 330 D HA -0.147 4.489 4.640 -0.006 0.000 0.193 330 D C 0.761 177.107 176.300 0.076 0.000 0.994 330 D CA 1.751 55.788 54.000 0.061 0.000 0.828 330 D CB 0.140 40.967 40.800 0.044 0.000 0.963 330 D HN 0.369 nan 8.370 nan 0.000 0.450 331 M N 0.175 119.832 119.600 0.095 0.000 2.528 331 M HA 0.192 4.668 4.480 -0.006 0.000 0.318 331 M C 0.198 176.523 176.300 0.042 0.000 1.195 331 M CA -0.429 54.903 55.300 0.053 0.000 1.000 331 M CB 2.329 34.948 32.600 0.032 0.000 1.615 331 M HN -0.271 nan 8.290 nan 0.000 0.469 332 E N 1.918 122.125 120.200 0.011 0.000 2.052 332 E HA 0.156 4.502 4.350 -0.006 0.000 0.283 332 E C 0.232 176.796 176.600 -0.059 0.000 1.071 332 E CA -0.189 56.201 56.400 -0.016 0.000 0.851 332 E CB 0.521 30.218 29.700 -0.006 0.000 1.066 332 E HN 0.687 nan 8.360 nan 0.000 0.396 333 L N 4.028 125.173 121.223 -0.129 0.000 2.291 333 L HA -0.122 4.215 4.340 -0.006 0.000 0.214 333 L C 1.444 178.250 176.870 -0.106 0.000 1.120 333 L CA 0.454 55.204 54.840 -0.150 0.000 0.799 333 L CB -0.204 41.687 42.059 -0.280 0.000 0.925 333 L HN 0.581 nan 8.230 nan 0.000 0.446 334 D N 0.460 120.805 120.400 -0.092 0.000 2.144 334 D HA -0.175 4.461 4.640 -0.006 0.000 0.199 334 D C 1.390 177.658 176.300 -0.053 0.000 0.984 334 D CA 1.297 55.256 54.000 -0.069 0.000 0.834 334 D CB -0.012 40.753 40.800 -0.058 0.000 0.955 334 D HN 0.328 nan 8.370 nan 0.000 0.465 335 D N 0.186 120.560 120.400 -0.044 0.000 2.317 335 D HA 0.039 4.675 4.640 -0.006 0.000 0.211 335 D C 0.656 176.937 176.300 -0.032 0.000 0.966 335 D CA 0.143 54.123 54.000 -0.034 0.000 0.876 335 D CB 0.208 40.993 40.800 -0.026 0.000 0.927 335 D HN 0.218 nan 8.370 nan 0.000 0.519 336 L N 2.818 124.020 121.223 -0.036 0.000 2.331 336 L HA 0.250 4.586 4.340 -0.006 0.000 0.278 336 L C -1.978 174.874 176.870 -0.029 0.000 1.106 336 L CA -1.774 53.049 54.840 -0.029 0.000 0.824 336 L CB 0.538 42.581 42.059 -0.028 0.000 1.142 336 L HN -0.207 nan 8.230 nan 0.000 0.443 337 P HA 0.029 nan 4.420 nan 0.000 0.269 337 P C -0.043 177.244 177.300 -0.021 0.000 1.209 337 P CA -0.438 62.646 63.100 -0.026 0.000 0.776 337 P CB 0.573 32.257 31.700 -0.026 0.000 0.876 338 K N 2.115 122.503 120.400 -0.020 0.000 2.281 338 K HA -0.171 4.145 4.320 -0.006 0.000 0.203 338 K C 1.291 177.891 176.600 0.001 0.000 1.046 338 K CA 1.304 57.590 56.287 -0.002 0.000 0.938 338 K CB -0.318 32.180 32.500 -0.003 0.000 0.737 338 K HN 0.354 nan 8.250 nan 0.000 0.458 339 E N 1.829 122.015 120.200 -0.024 0.000 2.152 339 E HA -0.185 4.161 4.350 -0.006 0.000 0.192 339 E C 1.755 178.334 176.600 -0.035 0.000 0.983 339 E CA 1.114 57.488 56.400 -0.043 0.000 0.818 339 E CB -0.114 29.553 29.700 -0.053 0.000 0.758 339 E HN 0.283 nan 8.360 nan 0.000 0.467 340 K N 1.534 121.923 120.400 -0.019 0.000 2.076 340 K HA 0.046 4.362 4.320 -0.006 0.000 0.204 340 K C 2.267 178.874 176.600 0.011 0.000 1.051 340 K CA 0.658 56.940 56.287 -0.008 0.000 0.949 340 K CB -0.391 32.104 32.500 -0.008 0.000 0.726 340 K HN 0.134 nan 8.250 nan 0.000 0.443 341 L N 0.768 122.001 121.223 0.016 0.000 2.046 341 L HA -0.142 4.194 4.340 -0.006 0.000 0.208 341 L C 2.597 179.518 176.870 0.085 0.000 1.077 341 L CA 1.520 56.385 54.840 0.041 0.000 0.747 341 L CB -0.417 41.661 42.059 0.032 0.000 0.896 341 L HN 0.238 nan 8.230 nan 0.000 0.432 342 K N 0.350 120.793 120.400 0.071 0.000 2.063 342 K HA -0.227 4.090 4.320 -0.006 0.000 0.208 342 K C 1.933 178.559 176.600 0.043 0.000 1.048 342 K CA 1.633 57.948 56.287 0.048 0.000 0.928 342 K CB 0.008 32.428 32.500 -0.132 0.000 0.713 342 K HN 0.346 nan 8.250 nan 0.000 0.442 343 E N 0.540 120.751 120.200 0.017 0.000 2.085 343 E HA -0.201 4.145 4.350 -0.006 0.000 0.194 343 E C 2.098 178.782 176.600 0.140 0.000 0.994 343 E CA 1.329 57.761 56.400 0.053 0.000 0.801 343 E CB -0.080 29.628 29.700 0.013 0.000 0.743 343 E HN 0.313 nan 8.360 nan 0.000 0.453 344 L N 0.526 121.814 121.223 0.108 0.000 2.093 344 L HA -0.172 4.165 4.340 -0.006 0.000 0.208 344 L C 2.424 179.377 176.870 0.138 0.000 1.085 344 L CA 0.836 55.744 54.840 0.113 0.000 0.755 344 L CB -0.351 41.757 42.059 0.081 0.000 0.904 344 L HN 0.166 nan 8.230 nan 0.000 0.435 345 I N -1.045 119.622 120.570 0.162 0.000 2.226 345 I HA -0.317 3.850 4.170 -0.006 0.000 0.245 345 I C 2.470 178.699 176.117 0.186 0.000 1.100 345 I CA 1.310 62.717 61.300 0.179 0.000 1.374 345 I CB -0.302 37.851 38.000 0.256 0.000 1.057 345 I HN 0.108 nan 8.210 nan 0.000 0.413 346 F N 1.958 121.943 119.950 0.060 0.000 2.095 346 F HA -0.252 4.271 4.527 -0.006 0.000 0.298 346 F C 2.456 178.288 175.800 0.052 0.000 1.104 346 F CA 1.927 59.950 58.000 0.039 0.000 1.232 346 F CB -0.194 38.803 39.000 -0.004 0.000 0.987 346 F HN 0.049 nan 8.300 nan 0.000 0.475 347 E N -0.527 119.773 120.200 0.166 0.000 2.047 347 E HA -0.249 4.097 4.350 -0.006 0.000 0.191 347 E C 2.041 178.655 176.600 0.024 0.000 0.987 347 E CA 1.268 57.718 56.400 0.083 0.000 0.799 347 E CB -0.291 29.489 29.700 0.133 0.000 0.752 347 E HN 0.307 nan 8.360 nan 0.000 0.449 348 E N 0.364 120.599 120.200 0.059 0.000 2.118 348 E HA -0.153 4.193 4.350 -0.006 0.000 0.195 348 E C 1.898 178.533 176.600 0.058 0.000 0.992 348 E CA 1.827 58.268 56.400 0.067 0.000 0.804 348 E CB -0.119 29.639 29.700 0.096 0.000 0.741 348 E HN 0.333 nan 8.360 nan 0.000 0.458 349 T N -2.934 111.633 114.554 0.021 0.000 3.107 349 T HA 0.346 4.692 4.350 -0.006 0.000 0.249 349 T C 1.763 176.440 174.700 -0.039 0.000 1.096 349 T CA 0.394 62.525 62.100 0.052 0.000 1.012 349 T CB 0.216 69.076 68.868 -0.013 0.000 0.977 349 T HN 0.162 nan 8.240 nan 0.000 0.527 350 A N 3.421 126.132 122.820 -0.181 0.000 1.940 350 A HA -0.144 4.172 4.320 -0.006 0.000 0.219 350 A C 2.487 179.783 177.584 -0.481 0.000 1.176 350 A CA 1.537 53.408 52.037 -0.278 0.000 0.631 350 A CB -0.703 18.197 19.000 -0.166 0.000 0.814 350 A HN 0.742 nan 8.150 nan 0.000 0.446 351 R N -1.839 118.216 120.500 -0.742 0.000 2.293 351 R HA -0.038 4.298 4.340 -0.006 0.000 0.219 351 R C 0.848 176.603 176.300 -0.907 0.000 1.091 351 R CA 1.566 56.818 56.100 -1.413 0.000 1.004 351 R CB -0.609 29.082 30.300 -1.014 0.000 0.865 351 R HN 0.434 nan 8.270 nan 0.000 0.469 352 F N 0.998 120.736 119.950 -0.354 0.000 2.765 352 F HA 0.216 4.739 4.527 -0.006 0.000 0.302 352 F C 0.716 176.443 175.800 -0.121 0.000 1.111 352 F CA -0.170 57.724 58.000 -0.177 0.000 1.359 352 F CB 0.216 39.151 39.000 -0.109 0.000 1.097 352 F HN -0.091 nan 8.300 nan 0.000 0.577 353 Q N 1.640 121.419 119.800 -0.034 0.000 2.267 353 Q HA 0.243 4.580 4.340 -0.006 0.000 0.255 353 Q C -2.234 173.799 176.000 0.054 0.000 0.923 353 Q CA -2.089 53.721 55.803 0.012 0.000 0.925 353 Q CB 0.643 29.368 28.738 -0.022 0.000 1.195 353 Q HN 0.003 nan 8.270 nan 0.000 0.417 354 P HA 0.071 nan 4.420 nan 0.000 0.264 354 P C 0.658 178.009 177.300 0.086 0.000 1.193 354 P CA 0.886 64.028 63.100 0.070 0.000 0.763 354 P CB 0.600 32.334 31.700 0.056 0.000 0.810 355 G N 2.667 111.521 108.800 0.090 0.000 4.794 355 G HA2 -0.294 3.663 3.960 -0.006 0.000 0.275 355 G HA3 -0.294 3.663 3.960 -0.006 0.000 0.275 355 G C 0.118 175.097 174.900 0.131 0.000 1.648 355 G CA 0.151 45.301 45.100 0.084 0.000 1.154 355 G HN 0.709 nan 8.290 nan 0.000 0.680 356 Y N 0.000 120.295 120.300 -0.008 0.000 2.660 356 Y HA 0.000 4.546 4.550 -0.006 0.000 0.201 356 Y CA 0.000 58.089 58.100 -0.019 0.000 1.940 356 Y CB 0.000 38.436 38.460 -0.039 0.000 1.050 356 Y HN 0.000 nan 8.280 nan 0.000 0.758