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 2psf_1_B DATA FIRST_RESID 10 DATA SEQUENCE QRKRMITGPQ WWARCKQMNV LDSFINYYDS EKHAENAVIF LHGNATSSYL DATA SEQUENCE WRHVVPHIEP VARCIIPDLI GMGKSGKSGN GSYRLLDHYK YLTAWFELLN DATA SEQUENCE LPKKIIFVGH DWGAALAFHY AYEHQDRIKA IVHMESVVDV IESWDEWPDI DATA SEQUENCE EEDIALIKSE EGEKMVLENN FFVETVLPSK IMRKLEPEEF AAYLEPFKEK DATA SEQUENCE GEVRRPTLSW PREIPLVKGG KPDVVQIVRN YNAYLRASDD LPKLFIESDP DATA SEQUENCE GFFSNAIVEG AKKFPNTEFV KVKGLHFLQE DAPDEMGKYI KSFVERVLKN DATA SEQUENCE E 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 10 Q HA 0.000 nan 4.340 nan 0.000 0.214 10 Q C 0.000 175.974 176.000 -0.044 0.000 1.003 10 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 10 Q CB 0.000 28.701 28.738 -0.062 0.000 1.108 11 R N 1.843 122.327 120.500 -0.027 0.000 2.066 11 R HA 0.161 4.500 4.340 -0.002 0.000 0.224 11 R C 1.635 177.928 176.300 -0.012 0.000 1.122 11 R CA 1.409 57.502 56.100 -0.013 0.000 0.974 11 R CB 0.049 30.344 30.300 -0.009 0.000 0.871 11 R HN 0.254 nan 8.270 nan 0.000 0.435 12 K N 0.791 121.180 120.400 -0.017 0.000 2.074 12 K HA -0.148 4.171 4.320 -0.002 0.000 0.209 12 K C 1.781 178.374 176.600 -0.012 0.000 1.048 12 K CA 1.489 57.768 56.287 -0.014 0.000 0.926 12 K CB -0.081 32.408 32.500 -0.018 0.000 0.713 12 K HN 0.163 nan 8.250 nan 0.000 0.444 13 R N 0.938 121.422 120.500 -0.027 0.000 2.317 13 R HA 0.141 4.480 4.340 -0.002 0.000 0.208 13 R C 0.903 177.226 176.300 0.038 0.000 0.914 13 R CA -0.048 56.040 56.100 -0.021 0.000 1.060 13 R CB -0.587 29.657 30.300 -0.093 0.000 1.015 13 R HN 0.208 nan 8.270 nan 0.000 0.498 14 M N 1.769 121.387 119.600 0.030 0.000 2.249 14 M HA 0.158 4.637 4.480 -0.002 0.000 0.340 14 M C -0.788 175.549 176.300 0.062 0.000 1.166 14 M CA 0.589 55.930 55.300 0.069 0.000 1.115 14 M CB 0.538 33.159 32.600 0.034 0.000 1.606 14 M HN 0.017 nan 8.290 nan 0.000 0.448 15 I N 4.939 125.527 120.570 0.030 0.000 2.382 15 I HA 0.252 4.420 4.170 -0.002 0.000 0.285 15 I C 0.401 176.514 176.117 -0.007 0.000 1.007 15 I CA -0.723 60.547 61.300 -0.050 0.000 1.142 15 I CB 1.742 39.612 38.000 -0.217 0.000 1.289 15 I HN 0.758 nan 8.210 nan 0.000 0.453 16 T N 1.824 116.367 114.554 -0.017 0.000 2.788 16 T HA 0.230 4.578 4.350 -0.002 0.000 0.287 16 T C 1.467 176.033 174.700 -0.223 0.000 1.007 16 T CA -0.048 62.005 62.100 -0.079 0.000 1.005 16 T CB 1.460 70.271 68.868 -0.095 0.000 1.012 16 T HN 0.682 nan 8.240 nan 0.000 0.530 17 G N 1.256 109.689 108.800 -0.611 0.000 2.514 17 G HA2 -0.122 3.836 3.960 -0.002 0.000 0.217 17 G HA3 -0.122 3.836 3.960 -0.002 0.000 0.217 17 G C -0.863 173.283 174.900 -1.256 0.000 1.198 17 G CA 0.828 45.054 45.100 -1.457 0.000 0.780 17 G HN 0.663 nan 8.290 nan 0.000 0.565 18 P HA -0.086 nan 4.420 nan 0.000 0.216 18 P C 1.913 179.194 177.300 -0.031 0.000 1.150 18 P CA 1.359 64.454 63.100 -0.009 0.000 0.837 18 P CB -0.067 31.672 31.700 0.065 0.000 0.786 19 Q N -1.955 117.798 119.800 -0.078 0.000 2.084 19 Q HA -0.183 4.155 4.340 -0.002 0.000 0.202 19 Q C 2.121 178.120 176.000 -0.001 0.000 0.978 19 Q CA 1.256 57.045 55.803 -0.023 0.000 0.844 19 Q CB -0.644 28.086 28.738 -0.014 0.000 0.898 19 Q HN 0.419 nan 8.270 nan 0.000 0.426 20 W N 0.125 121.263 121.300 -0.270 0.000 2.379 20 W HA -0.199 4.460 4.660 -0.002 0.000 0.307 20 W C 1.070 177.528 176.519 -0.102 0.000 1.200 20 W CA 0.842 58.032 57.345 -0.257 0.000 1.297 20 W CB -0.147 29.126 29.460 -0.312 0.000 1.140 20 W HN 0.300 nan 8.180 nan 0.000 0.507 21 W N 0.460 121.773 121.300 0.022 0.000 2.374 21 W HA -0.077 4.582 4.660 -0.003 0.000 0.288 21 W C 2.620 179.059 176.519 -0.133 0.000 1.218 21 W CA 1.487 58.778 57.345 -0.092 0.000 1.245 21 W CB -1.728 27.728 29.460 -0.007 0.000 1.126 21 W HN -0.007 nan 8.180 nan 0.000 0.545 22 A N 0.522 123.396 122.820 0.089 0.000 2.070 22 A HA -0.138 4.181 4.320 -0.002 0.000 0.220 22 A C 1.998 179.552 177.584 -0.049 0.000 1.159 22 A CA 1.129 53.179 52.037 0.021 0.000 0.656 22 A CB -0.591 18.420 19.000 0.019 0.000 0.800 22 A HN 0.281 nan 8.150 nan 0.000 0.453 23 R N -1.719 118.703 120.500 -0.129 0.000 2.317 23 R HA 0.182 4.520 4.340 -0.002 0.000 0.208 23 R C -0.308 175.895 176.300 -0.163 0.000 0.914 23 R CA -0.248 55.764 56.100 -0.145 0.000 1.060 23 R CB -0.115 30.066 30.300 -0.200 0.000 1.015 23 R HN 0.467 nan 8.270 nan 0.000 0.498 24 C N 0.678 119.863 119.300 -0.192 0.000 2.335 24 C HA 0.427 4.885 4.460 -0.002 0.000 0.363 24 C C 0.311 175.173 174.990 -0.213 0.000 1.198 24 C CA -0.713 58.185 59.018 -0.200 0.000 2.279 24 C CB 1.387 29.056 27.740 -0.119 0.000 2.334 24 C HN 0.307 nan 8.230 nan 0.000 0.559 25 K N 0.679 120.849 120.400 -0.384 0.000 2.295 25 K HA 0.654 4.972 4.320 -0.002 0.000 0.239 25 K C -1.327 175.140 176.600 -0.222 0.000 0.991 25 K CA -0.528 55.531 56.287 -0.379 0.000 0.845 25 K CB 1.438 33.576 32.500 -0.604 0.000 1.197 25 K HN 0.537 nan 8.250 nan 0.000 0.441 26 Q N 1.251 121.050 119.800 -0.001 0.000 2.372 26 Q HA 0.540 4.879 4.340 -0.002 0.000 0.273 26 Q C -1.078 175.101 176.000 0.299 0.000 1.078 26 Q CA -0.589 55.343 55.803 0.216 0.000 0.806 26 Q CB 2.446 31.227 28.738 0.071 0.000 1.332 26 Q HN 0.621 nan 8.270 nan 0.000 0.435 27 M N -0.024 119.847 119.600 0.451 0.000 2.433 27 M HA 0.596 5.075 4.480 -0.002 0.000 0.290 27 M C -1.258 175.250 176.300 0.347 0.000 1.173 27 M CA -0.937 54.584 55.300 0.368 0.000 0.905 27 M CB 2.095 34.956 32.600 0.436 0.000 1.692 27 M HN 0.491 nan 8.290 nan 0.000 0.462 28 N N 1.746 120.595 118.700 0.249 0.000 2.357 28 N HA 0.334 5.072 4.740 -0.002 0.000 0.257 28 N C -1.697 173.959 175.510 0.243 0.000 1.250 28 N CA 0.292 53.481 53.050 0.233 0.000 0.862 28 N CB 0.626 39.205 38.487 0.153 0.000 1.066 28 N HN 0.554 nan 8.380 nan 0.000 0.468 29 V N 5.957 126.023 119.914 0.253 0.000 2.532 29 V HA 0.278 4.396 4.120 -0.002 0.000 0.294 29 V C 0.743 176.973 176.094 0.227 0.000 1.036 29 V CA -0.655 61.790 62.300 0.242 0.000 0.876 29 V CB 0.549 32.551 31.823 0.299 0.000 1.012 29 V HN 0.846 nan 8.190 nan 0.000 0.432 30 L N 2.287 123.587 121.223 0.129 0.000 5.531 30 L HA -0.304 4.034 4.340 -0.002 0.000 0.053 30 L C 1.319 178.261 176.870 0.120 0.000 2.831 30 L CA 1.861 56.744 54.840 0.071 0.000 1.552 30 L CB -0.697 41.325 42.059 -0.062 0.000 2.889 30 L HN 0.952 nan 8.230 nan 0.000 0.964 31 D N -0.736 119.758 120.400 0.157 0.000 2.358 31 D HA 0.295 4.934 4.640 -0.002 0.000 0.224 31 D C 0.332 176.735 176.300 0.172 0.000 1.123 31 D CA 0.739 54.825 54.000 0.142 0.000 0.833 31 D CB 1.073 41.938 40.800 0.108 0.000 0.946 31 D HN 0.389 nan 8.370 nan 0.000 0.505 32 S N -1.086 114.744 115.700 0.217 0.000 3.287 32 S HA 0.772 5.240 4.470 -0.002 0.000 0.324 32 S C -1.888 172.873 174.600 0.268 0.000 1.205 32 S CA -0.931 57.371 58.200 0.170 0.000 1.020 32 S CB 0.386 63.566 63.200 -0.032 0.000 1.398 32 S HN 0.216 nan 8.310 nan 0.000 0.679 33 F N 0.396 120.370 119.950 0.040 0.000 2.668 33 F HA 0.784 5.310 4.527 -0.003 0.000 0.309 33 F C -1.563 174.251 175.800 0.022 0.000 1.117 33 F CA -1.112 56.926 58.000 0.064 0.000 0.951 33 F CB 0.850 39.885 39.000 0.059 0.000 1.323 33 F HN 0.294 nan 8.300 nan 0.000 0.451 34 I N 2.634 123.287 120.570 0.138 0.000 2.404 34 I HA 0.306 4.475 4.170 -0.002 0.000 0.293 34 I C -0.855 175.429 176.117 0.279 0.000 0.992 34 I CA -0.551 60.727 61.300 -0.038 0.000 1.149 34 I CB 1.448 39.232 38.000 -0.360 0.000 1.315 34 I HN 0.771 nan 8.210 nan 0.000 0.446 35 N N 6.541 125.359 118.700 0.196 0.000 2.479 35 N HA 0.497 5.236 4.740 -0.002 0.000 0.285 35 N C -1.344 174.360 175.510 0.323 0.000 1.075 35 N CA -0.092 53.126 53.050 0.280 0.000 0.967 35 N CB 0.758 39.363 38.487 0.196 0.000 1.137 35 N HN 0.447 nan 8.380 nan 0.000 0.472 36 Y N 0.780 121.179 120.300 0.165 0.000 2.592 36 Y HA 0.428 4.976 4.550 -0.003 0.000 0.334 36 Y C -1.940 174.096 175.900 0.227 0.000 1.136 36 Y CA -1.487 56.750 58.100 0.229 0.000 1.042 36 Y CB 0.544 39.201 38.460 0.328 0.000 1.325 36 Y HN 0.450 nan 8.280 nan 0.000 0.457 37 Y N 2.558 122.971 120.300 0.188 0.000 2.323 37 Y HA 0.587 5.136 4.550 -0.001 0.000 0.331 37 Y C -1.165 174.854 175.900 0.198 0.000 1.092 37 Y CA -0.698 57.384 58.100 -0.029 0.000 1.150 37 Y CB 1.412 39.792 38.460 -0.132 0.000 1.200 37 Y HN 0.803 nan 8.280 nan 0.000 0.472 38 D N 2.997 122.999 120.400 -0.662 0.000 2.575 38 D HA 0.138 4.776 4.640 -0.002 0.000 0.250 38 D C 0.151 176.044 176.300 -0.678 0.000 1.279 38 D CA -0.116 53.659 54.000 -0.375 0.000 0.925 38 D CB 1.539 42.349 40.800 0.016 0.000 1.261 38 D HN 0.577 nan 8.370 nan 0.000 0.567 39 S N 2.968 118.342 115.700 -0.542 0.000 2.515 39 S HA -0.044 4.425 4.470 -0.002 0.000 0.231 39 S C 0.981 175.483 174.600 -0.163 0.000 0.987 39 S CA 1.029 59.042 58.200 -0.312 0.000 0.936 39 S CB -0.168 63.010 63.200 -0.036 0.000 0.766 39 S HN 0.700 nan 8.310 nan 0.000 0.528 40 E N -0.854 119.265 120.200 -0.135 0.000 4.908 40 E HA -0.241 4.107 4.350 -0.002 0.000 0.164 40 E C -0.255 176.281 176.600 -0.108 0.000 1.196 40 E CA 1.851 58.189 56.400 -0.103 0.000 2.347 40 E CB -1.478 28.157 29.700 -0.109 0.000 1.786 40 E HN 0.443 nan 8.360 nan 0.000 0.456 41 K N 0.685 120.993 120.400 -0.154 0.000 2.258 41 K HA 0.251 4.569 4.320 -0.002 0.000 0.264 41 K C -0.223 176.217 176.600 -0.267 0.000 1.007 41 K CA 0.826 56.925 56.287 -0.314 0.000 0.941 41 K CB 0.110 32.310 32.500 -0.499 0.000 0.966 41 K HN 0.342 nan 8.250 nan 0.000 0.480 42 H N -0.441 118.623 119.070 -0.011 0.000 2.819 42 H HA -0.184 4.371 4.556 -0.003 0.000 0.315 42 H C 0.311 175.626 175.328 -0.022 0.000 1.242 42 H CA 0.267 56.308 56.048 -0.011 0.000 1.157 42 H CB -1.479 28.283 29.762 -0.000 0.000 1.451 42 H HN 0.625 nan 8.280 nan 0.000 0.430 43 A N 1.098 123.933 122.820 0.025 0.000 2.235 43 A HA -0.103 4.215 4.320 -0.002 0.000 0.208 43 A C 2.229 179.804 177.584 -0.015 0.000 1.172 43 A CA 0.862 52.893 52.037 -0.010 0.000 0.786 43 A CB -0.109 18.869 19.000 -0.038 0.000 0.804 43 A HN 0.691 nan 8.150 nan 0.000 0.479 44 E N 0.615 120.819 120.200 0.006 0.000 2.265 44 E HA -0.121 4.228 4.350 -0.002 0.000 0.196 44 E C -0.129 176.456 176.600 -0.024 0.000 0.996 44 E CA 0.713 57.108 56.400 -0.008 0.000 0.832 44 E CB -0.303 29.400 29.700 0.004 0.000 0.756 44 E HN 0.551 nan 8.360 nan 0.000 0.491 45 N N 0.155 118.844 118.700 -0.019 0.000 2.381 45 N HA 0.558 5.296 4.740 -0.002 0.000 0.294 45 N C -1.330 174.143 175.510 -0.061 0.000 1.216 45 N CA -0.317 52.706 53.050 -0.046 0.000 0.803 45 N CB 2.164 40.629 38.487 -0.038 0.000 1.372 45 N HN 0.152 nan 8.380 nan 0.000 0.500 46 A N 0.705 123.457 122.820 -0.114 0.000 2.408 46 A HA 0.541 4.860 4.320 -0.002 0.000 0.295 46 A C -1.123 176.340 177.584 -0.201 0.000 1.040 46 A CA -0.548 51.401 52.037 -0.147 0.000 0.707 46 A CB 0.902 19.768 19.000 -0.223 0.000 1.235 46 A HN 0.296 nan 8.150 nan 0.000 0.418 47 V N 4.185 124.024 119.914 -0.125 0.000 2.334 47 V HA 0.365 4.484 4.120 -0.002 0.000 0.281 47 V C -0.266 175.729 176.094 -0.166 0.000 1.016 47 V CA -0.127 62.048 62.300 -0.208 0.000 0.832 47 V CB 0.948 32.693 31.823 -0.129 0.000 0.999 47 V HN 0.733 nan 8.190 nan 0.000 0.439 48 I N 5.479 125.834 120.570 -0.358 0.000 2.312 48 I HA 0.432 4.601 4.170 -0.002 0.000 0.290 48 I C -0.708 175.353 176.117 -0.094 0.000 1.008 48 I CA -0.123 61.105 61.300 -0.119 0.000 1.226 48 I CB 1.026 38.867 38.000 -0.265 0.000 1.371 48 I HN 0.424 nan 8.210 nan 0.000 0.468 49 F N 6.831 126.725 119.950 -0.094 0.000 2.404 49 F HA 0.487 5.012 4.527 -0.003 0.000 0.354 49 F C -0.068 175.683 175.800 -0.081 0.000 1.122 49 F CA -0.671 57.073 58.000 -0.428 0.000 1.080 49 F CB 1.144 39.494 39.000 -1.082 0.000 1.131 49 F HN 0.175 nan 8.300 nan 0.000 0.471 50 L N 4.502 125.893 121.223 0.280 0.000 2.316 50 L HA 0.369 4.707 4.340 -0.002 0.000 0.280 50 L C -0.046 177.244 176.870 0.701 0.000 1.006 50 L CA -1.037 54.073 54.840 0.450 0.000 0.836 50 L CB 0.981 43.228 42.059 0.314 0.000 1.221 50 L HN 0.692 nan 8.230 nan 0.000 0.418 51 H N 1.242 120.805 119.070 0.822 0.000 2.639 51 H HA 0.670 5.224 4.556 -0.003 0.000 0.373 51 H C 0.341 175.886 175.328 0.361 0.000 1.372 51 H CA 0.020 56.440 56.048 0.619 0.000 1.448 51 H CB 0.812 30.868 29.762 0.490 0.000 1.544 51 H HN 0.530 nan 8.280 nan 0.000 0.615 52 G N -0.420 108.625 108.800 0.409 0.000 3.264 52 G HA2 0.142 4.101 3.960 -0.002 0.000 0.168 52 G HA3 0.142 4.101 3.960 -0.002 0.000 0.168 52 G C -0.552 174.476 174.900 0.214 0.000 1.145 52 G CA -0.982 44.167 45.100 0.082 0.000 0.855 52 G HN 0.801 nan 8.290 nan 0.000 0.629 53 N N -0.042 118.683 118.700 0.042 0.000 2.479 53 N HA 0.366 5.104 4.740 -0.002 0.000 0.257 53 N C 1.053 176.780 175.510 0.361 0.000 1.232 53 N CA 1.398 54.550 53.050 0.169 0.000 0.920 53 N CB 0.987 39.515 38.487 0.068 0.000 1.105 53 N HN 1.461 nan 8.380 nan 0.000 0.444 54 A N -0.030 122.968 122.820 0.297 0.000 4.030 54 A HA -0.226 4.092 4.320 -0.002 0.000 0.261 54 A C 0.834 178.563 177.584 0.240 0.000 0.920 54 A CA 2.023 54.202 52.037 0.236 0.000 1.304 54 A CB -2.877 16.251 19.000 0.212 0.000 1.035 54 A HN 0.937 nan 8.150 nan 0.000 0.829 55 T N -2.964 111.765 114.554 0.292 0.000 2.797 55 T HA 0.890 5.238 4.350 -0.002 0.000 0.267 55 T C 0.244 174.913 174.700 -0.052 0.000 0.986 55 T CA 0.790 63.019 62.100 0.215 0.000 0.999 55 T CB 1.594 70.585 68.868 0.204 0.000 1.508 55 T HN 2.249 nan 8.240 nan 0.000 0.595 56 S N -1.077 114.472 115.700 -0.252 0.000 2.757 56 S HA 0.405 4.874 4.470 -0.002 0.000 0.285 56 S C 1.353 175.887 174.600 -0.109 0.000 1.196 56 S CA 0.049 57.891 58.200 -0.597 0.000 0.856 56 S CB 0.606 63.793 63.200 -0.021 0.000 1.212 56 S HN 1.345 nan 8.310 nan 0.000 0.516 57 S N 0.129 116.013 115.700 0.306 0.000 2.402 57 S HA -0.230 4.238 4.470 -0.002 0.000 0.233 57 S C 1.577 176.327 174.600 0.249 0.000 1.030 57 S CA 1.589 60.156 58.200 0.611 0.000 1.003 57 S CB -1.331 62.364 63.200 0.826 0.000 0.813 57 S HN 0.826 nan 8.310 nan 0.000 0.477 58 Y N 2.153 122.328 120.300 -0.207 0.000 2.228 58 Y HA -0.176 4.373 4.550 -0.003 0.000 0.285 58 Y C 2.116 177.578 175.900 -0.729 0.000 1.178 58 Y CA 1.451 58.985 58.100 -0.942 0.000 1.202 58 Y CB -0.619 37.401 38.460 -0.734 0.000 0.974 58 Y HN 0.338 nan 8.280 nan 0.000 0.527 59 L N -0.875 120.167 121.223 -0.302 0.000 2.189 59 L HA -0.219 4.119 4.340 -0.002 0.000 0.214 59 L C 1.219 177.748 176.870 -0.568 0.000 1.097 59 L CA 1.907 56.529 54.840 -0.362 0.000 0.764 59 L CB -0.709 41.119 42.059 -0.384 0.000 0.900 59 L HN 0.370 nan 8.230 nan 0.000 0.436 60 W N -0.300 120.792 121.300 -0.348 0.000 3.278 60 W HA 0.175 4.834 4.660 -0.001 0.000 0.308 60 W C 2.258 178.440 176.519 -0.561 0.000 1.253 60 W CA 0.020 57.170 57.345 -0.325 0.000 1.759 60 W CB -0.109 29.224 29.460 -0.212 0.000 1.093 60 W HN 0.103 nan 8.180 nan 0.000 0.648 61 R N 0.066 120.071 120.500 -0.826 0.000 2.127 61 R HA -0.170 4.168 4.340 -0.002 0.000 0.238 61 R C 0.970 176.873 176.300 -0.662 0.000 1.134 61 R CA 1.604 57.028 56.100 -1.128 0.000 0.975 61 R CB -0.864 28.419 30.300 -1.694 0.000 0.865 61 R HN 0.288 nan 8.270 nan 0.000 0.447 62 H N -0.208 118.676 119.070 -0.311 0.000 2.551 62 H HA 0.200 4.755 4.556 -0.002 0.000 0.271 62 H C 1.850 177.182 175.328 0.006 0.000 0.984 62 H CA 0.393 56.351 56.048 -0.150 0.000 1.164 62 H CB 0.802 30.481 29.762 -0.138 0.000 1.437 62 H HN 0.060 nan 8.280 nan 0.000 0.550 63 V N 0.024 120.014 119.914 0.126 0.000 2.426 63 V HA -0.109 4.010 4.120 -0.002 0.000 0.242 63 V C 2.487 178.705 176.094 0.206 0.000 1.036 63 V CA 0.861 63.315 62.300 0.256 0.000 1.044 63 V CB -0.346 31.700 31.823 0.371 0.000 0.688 63 V HN 0.173 nan 8.190 nan 0.000 0.462 64 V N 1.687 121.601 119.914 -0.000 0.000 2.490 64 V HA -0.106 4.013 4.120 -0.002 0.000 0.250 64 V C -0.171 175.946 176.094 0.038 0.000 1.061 64 V CA 2.331 64.585 62.300 -0.076 0.000 1.064 64 V CB -0.968 30.722 31.823 -0.222 0.000 0.670 64 V HN 0.477 nan 8.190 nan 0.000 0.461 65 P HA -0.142 nan 4.420 nan 0.000 0.221 65 P C 1.250 178.472 177.300 -0.130 0.000 1.145 65 P CA 1.459 64.501 63.100 -0.096 0.000 0.795 65 P CB -0.206 31.371 31.700 -0.206 0.000 0.775 66 H N -1.654 117.471 119.070 0.091 0.000 2.502 66 H HA 0.138 4.692 4.556 -0.002 0.000 0.283 66 H C 1.808 177.204 175.328 0.113 0.000 1.015 66 H CA 0.988 57.090 56.048 0.090 0.000 1.298 66 H CB -0.045 29.767 29.762 0.084 0.000 1.411 66 H HN 0.253 nan 8.280 nan 0.000 0.556 67 I N 0.183 120.901 120.570 0.246 0.000 3.526 67 I HA -0.065 4.104 4.170 -0.002 0.000 0.294 67 I C 1.964 178.201 176.117 0.200 0.000 1.229 67 I CA 0.191 61.636 61.300 0.243 0.000 1.408 67 I CB 0.130 38.346 38.000 0.360 0.000 1.127 67 I HN 0.029 nan 8.210 nan 0.000 0.439 68 E N 1.758 122.074 120.200 0.193 0.000 2.130 68 E HA -0.222 4.126 4.350 -0.002 0.000 0.196 68 E C -0.767 175.960 176.600 0.213 0.000 0.998 68 E CA 1.296 57.814 56.400 0.197 0.000 0.806 68 E CB -1.294 28.513 29.700 0.180 0.000 0.738 68 E HN 0.448 nan 8.360 nan 0.000 0.459 69 P HA -0.129 nan 4.420 nan 0.000 0.225 69 P C 1.481 178.719 177.300 -0.102 0.000 1.148 69 P CA 1.076 64.242 63.100 0.110 0.000 0.779 69 P CB 0.016 31.756 31.700 0.066 0.000 0.780 70 V N -5.352 114.536 119.914 -0.043 0.000 3.263 70 V HA 0.630 4.748 4.120 -0.002 0.000 0.248 70 V C 0.648 176.689 176.094 -0.087 0.000 1.145 70 V CA 0.589 62.812 62.300 -0.128 0.000 1.107 70 V CB -0.429 31.376 31.823 -0.030 0.000 0.797 70 V HN 0.024 nan 8.190 nan 0.000 0.467 71 A N 0.215 123.073 122.820 0.063 0.000 2.604 71 A HA 0.659 4.977 4.320 -0.002 0.000 0.295 71 A C -0.361 177.319 177.584 0.161 0.000 1.067 71 A CA -0.832 51.269 52.037 0.106 0.000 0.683 71 A CB 1.129 20.156 19.000 0.046 0.000 1.281 71 A HN 0.380 nan 8.150 nan 0.000 0.407 72 R N 0.700 121.272 120.500 0.119 0.000 2.484 72 R HA 0.317 4.655 4.340 -0.002 0.000 0.293 72 R C -1.037 175.323 176.300 0.099 0.000 1.023 72 R CA 0.346 56.491 56.100 0.075 0.000 1.037 72 R CB -0.231 30.075 30.300 0.012 0.000 0.951 72 R HN 0.685 nan 8.270 nan 0.000 0.418 73 C N 6.817 126.203 119.300 0.142 0.000 2.322 73 C HA 0.555 5.014 4.460 -0.002 0.000 0.324 73 C C -0.175 174.949 174.990 0.223 0.000 1.284 73 C CA -0.682 58.499 59.018 0.271 0.000 1.606 73 C CB 0.286 28.229 27.740 0.338 0.000 2.251 73 C HN 0.733 nan 8.230 nan 0.000 0.502 74 I N 4.372 125.130 120.570 0.313 0.000 2.466 74 I HA 0.552 4.720 4.170 -0.002 0.000 0.289 74 I C -0.687 175.756 176.117 0.542 0.000 1.026 74 I CA -0.406 61.117 61.300 0.371 0.000 1.078 74 I CB 1.280 39.429 38.000 0.247 0.000 1.249 74 I HN 0.472 nan 8.210 nan 0.000 0.429 75 I N 7.348 128.290 120.570 0.621 0.000 2.542 75 I HA 0.314 4.482 4.170 -0.002 0.000 0.278 75 I C -2.618 173.851 176.117 0.586 0.000 1.069 75 I CA -1.647 60.006 61.300 0.589 0.000 1.100 75 I CB 1.976 40.310 38.000 0.558 0.000 1.204 75 I HN 0.241 nan 8.210 nan 0.000 0.470 76 P HA 0.213 nan 4.420 nan 0.000 0.281 76 P C -1.061 176.442 177.300 0.338 0.000 1.249 76 P CA -0.333 62.827 63.100 0.101 0.000 0.810 76 P CB 1.256 32.612 31.700 -0.573 0.000 1.008 77 D N 1.977 122.546 120.400 0.283 0.000 2.317 77 D HA 0.213 4.852 4.640 -0.002 0.000 0.252 77 D C 0.674 177.136 176.300 0.270 0.000 1.174 77 D CA -0.014 54.208 54.000 0.370 0.000 0.866 77 D CB 0.388 41.322 40.800 0.224 0.000 1.127 77 D HN 0.243 nan 8.370 nan 0.000 0.467 78 L N 1.993 123.515 121.223 0.498 0.000 2.482 78 L HA 0.046 4.385 4.340 -0.002 0.000 0.273 78 L C 1.015 178.038 176.870 0.255 0.000 1.228 78 L CA -0.580 54.451 54.840 0.319 0.000 0.827 78 L CB 0.220 42.481 42.059 0.337 0.000 1.099 78 L HN 0.300 nan 8.230 nan 0.000 0.494 79 I N 1.567 122.236 120.570 0.165 0.000 2.815 79 I HA 0.085 4.253 4.170 -0.002 0.000 0.291 79 I C 1.187 177.349 176.117 0.074 0.000 1.209 79 I CA 1.597 62.836 61.300 -0.101 0.000 1.431 79 I CB 0.666 38.373 38.000 -0.489 0.000 1.351 79 I HN 0.765 nan 8.210 nan 0.000 0.585 80 G N 5.430 114.218 108.800 -0.020 0.000 2.184 80 G HA2 -0.275 3.683 3.960 -0.002 0.000 0.264 80 G HA3 -0.275 3.683 3.960 -0.002 0.000 0.264 80 G C 0.255 175.121 174.900 -0.057 0.000 0.975 80 G CA 0.654 45.699 45.100 -0.091 0.000 0.642 80 G HN 0.553 nan 8.290 nan 0.000 0.536 81 M N -0.856 118.775 119.600 0.051 0.000 2.690 81 M HA 0.586 5.064 4.480 -0.002 0.000 0.302 81 M C 1.341 177.628 176.300 -0.022 0.000 1.234 81 M CA -0.121 55.250 55.300 0.118 0.000 0.853 81 M CB 1.810 34.669 32.600 0.433 0.000 1.748 81 M HN 1.158 nan 8.290 nan 0.000 0.469 82 G N 1.493 110.238 108.800 -0.092 0.000 2.634 82 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.309 82 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.309 82 G C 0.272 175.038 174.900 -0.223 0.000 1.265 82 G CA 0.162 45.219 45.100 -0.072 0.000 0.998 82 G HN 0.666 nan 8.290 nan 0.000 0.551 83 K N 1.035 121.316 120.400 -0.199 0.000 2.440 83 K HA 0.384 4.702 4.320 -0.002 0.000 0.206 83 K C 1.072 177.606 176.600 -0.110 0.000 1.025 83 K CA 0.198 56.317 56.287 -0.281 0.000 1.135 83 K CB 0.478 32.683 32.500 -0.491 0.000 0.856 83 K HN 0.337 nan 8.250 nan 0.000 0.502 84 S N 0.210 115.803 115.700 -0.178 0.000 2.608 84 S HA 0.310 4.778 4.470 -0.002 0.000 0.261 84 S C 0.891 175.016 174.600 -0.791 0.000 1.314 84 S CA -0.349 57.585 58.200 -0.443 0.000 0.992 84 S CB 0.838 63.854 63.200 -0.306 0.000 0.935 84 S HN 0.421 nan 8.310 nan 0.000 0.564 85 G N 0.947 108.803 108.800 -1.573 0.000 2.653 85 G HA2 0.327 4.286 3.960 -0.002 0.000 0.265 85 G HA3 0.327 4.286 3.960 -0.002 0.000 0.265 85 G C -0.454 174.158 174.900 -0.479 0.000 1.237 85 G CA -0.439 44.014 45.100 -1.078 0.000 0.946 85 G HN 0.432 nan 8.290 nan 0.000 0.522 86 K N -0.230 120.018 120.400 -0.253 0.000 2.095 86 K HA 0.398 4.717 4.320 -0.002 0.000 0.252 86 K C 0.405 176.884 176.600 -0.202 0.000 0.977 86 K CA -0.636 55.590 56.287 -0.102 0.000 0.900 86 K CB 1.443 33.951 32.500 0.013 0.000 1.060 86 K HN 0.393 nan 8.250 nan 0.000 0.449 87 S N 0.135 115.710 115.700 -0.210 0.000 2.549 87 S HA 0.122 4.591 4.470 -0.002 0.000 0.283 87 S C 1.532 176.051 174.600 -0.135 0.000 1.320 87 S CA 0.167 58.152 58.200 -0.358 0.000 1.058 87 S CB 0.316 63.074 63.200 -0.736 0.000 0.882 87 S HN 0.622 nan 8.310 nan 0.000 0.498 88 G N 3.575 112.387 108.800 0.020 0.000 2.422 88 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.218 88 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.218 88 G C 1.125 176.010 174.900 -0.026 0.000 1.146 88 G CA 0.930 46.044 45.100 0.023 0.000 0.769 88 G HN 0.848 nan 8.290 nan 0.000 0.547 89 N N -0.243 118.416 118.700 -0.068 0.000 2.236 89 N HA 0.203 4.942 4.740 -0.002 0.000 0.196 89 N C 1.448 176.879 175.510 -0.130 0.000 1.114 89 N CA 0.621 53.620 53.050 -0.085 0.000 0.859 89 N CB -0.153 38.285 38.487 -0.081 0.000 0.982 89 N HN 0.467 nan 8.380 nan 0.000 0.493 90 G N -0.619 108.060 108.800 -0.201 0.000 2.168 90 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.257 90 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.257 90 G C -0.204 174.489 174.900 -0.345 0.000 0.997 90 G CA 0.588 45.570 45.100 -0.196 0.000 0.708 90 G HN 0.654 nan 8.290 nan 0.000 0.520 91 S N -0.896 114.486 115.700 -0.530 0.000 2.525 91 S HA 0.745 5.214 4.470 -0.002 0.000 0.290 91 S C -0.109 174.005 174.600 -0.810 0.000 1.152 91 S CA -0.560 57.371 58.200 -0.449 0.000 1.072 91 S CB 0.779 63.825 63.200 -0.257 0.000 1.027 91 S HN 0.404 nan 8.310 nan 0.000 0.500 92 Y N 2.492 122.643 120.300 -0.249 0.000 2.658 92 Y HA 0.368 4.916 4.550 -0.003 0.000 0.273 92 Y C 0.665 176.284 175.900 -0.468 0.000 0.992 92 Y CA -0.684 57.164 58.100 -0.420 0.000 1.105 92 Y CB 0.311 38.553 38.460 -0.364 0.000 1.188 92 Y HN 0.448 nan 8.280 nan 0.000 0.616 93 R N 0.001 120.346 120.500 -0.259 0.000 2.649 93 R HA 0.162 4.501 4.340 -0.002 0.000 0.270 93 R C 1.311 177.477 176.300 -0.224 0.000 1.105 93 R CA -0.555 55.392 56.100 -0.256 0.000 1.193 93 R CB 0.722 30.934 30.300 -0.145 0.000 1.120 93 R HN 0.287 nan 8.270 nan 0.000 0.561 94 L N 1.561 122.680 121.223 -0.173 0.000 2.013 94 L HA -0.211 4.127 4.340 -0.002 0.000 0.212 94 L C 1.842 178.823 176.870 0.185 0.000 1.073 94 L CA 1.859 56.752 54.840 0.087 0.000 0.753 94 L CB -0.447 41.722 42.059 0.184 0.000 0.890 94 L HN 0.595 nan 8.230 nan 0.000 0.432 95 L N -0.906 120.375 121.223 0.096 0.000 2.291 95 L HA -0.144 4.194 4.340 -0.002 0.000 0.214 95 L C 2.155 179.125 176.870 0.167 0.000 1.120 95 L CA 0.782 55.722 54.840 0.168 0.000 0.799 95 L CB -0.777 41.341 42.059 0.099 0.000 0.925 95 L HN 0.357 nan 8.230 nan 0.000 0.446 96 D N -0.750 119.679 120.400 0.048 0.000 2.097 96 D HA -0.183 4.455 4.640 -0.002 0.000 0.197 96 D C 2.042 178.405 176.300 0.106 0.000 0.984 96 D CA 1.199 55.196 54.000 -0.005 0.000 0.826 96 D CB -0.181 40.505 40.800 -0.189 0.000 0.973 96 D HN 0.400 nan 8.370 nan 0.000 0.460 97 H N -0.473 118.682 119.070 0.142 0.000 2.352 97 H HA -0.165 4.389 4.556 -0.003 0.000 0.299 97 H C 2.074 177.583 175.328 0.303 0.000 1.097 97 H CA 1.062 57.254 56.048 0.240 0.000 1.311 97 H CB -0.352 29.569 29.762 0.264 0.000 1.377 97 H HN 0.255 nan 8.280 nan 0.000 0.504 98 Y N 1.993 122.475 120.300 0.304 0.000 2.242 98 Y HA -0.182 4.366 4.550 -0.002 0.000 0.291 98 Y C 2.683 178.674 175.900 0.151 0.000 1.137 98 Y CA 1.650 59.903 58.100 0.256 0.000 1.181 98 Y CB -0.093 38.564 38.460 0.327 0.000 0.989 98 Y HN 0.019 nan 8.280 nan 0.000 0.527 99 K N -0.913 119.552 120.400 0.108 0.000 2.009 99 K HA -0.265 4.054 4.320 -0.002 0.000 0.210 99 K C 1.845 178.321 176.600 -0.207 0.000 1.049 99 K CA 2.204 58.424 56.287 -0.112 0.000 0.929 99 K CB -0.626 31.764 32.500 -0.183 0.000 0.714 99 K HN 0.374 nan 8.250 nan 0.000 0.440 100 Y N 0.498 120.774 120.300 -0.040 0.000 2.263 100 Y HA -0.160 4.389 4.550 -0.003 0.000 0.292 100 Y C 2.143 178.003 175.900 -0.067 0.000 1.130 100 Y CA 0.922 58.996 58.100 -0.043 0.000 1.179 100 Y CB -0.265 38.168 38.460 -0.045 0.000 0.998 100 Y HN 0.103 nan 8.280 nan 0.000 0.532 101 L N -0.042 121.196 121.223 0.024 0.000 2.017 101 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 101 L C 2.535 179.022 176.870 -0.638 0.000 1.073 101 L CA 2.539 57.250 54.840 -0.216 0.000 0.745 101 L CB -1.116 40.830 42.059 -0.188 0.000 0.894 101 L HN 0.408 nan 8.230 nan 0.000 0.432 102 T N -3.192 111.029 114.554 -0.556 0.000 2.821 102 T HA -0.067 4.281 4.350 -0.002 0.000 0.267 102 T C 1.891 176.493 174.700 -0.164 0.000 1.046 102 T CA 0.907 62.742 62.100 -0.442 0.000 1.139 102 T CB -0.839 67.808 68.868 -0.369 0.000 0.871 102 T HN 0.348 nan 8.240 nan 0.000 0.454 103 A N 0.657 123.413 122.820 -0.106 0.000 1.898 103 A HA 0.024 4.342 4.320 -0.002 0.000 0.216 103 A C 2.049 179.680 177.584 0.078 0.000 1.181 103 A CA 1.418 53.450 52.037 -0.008 0.000 0.620 103 A CB -1.432 17.555 19.000 -0.022 0.000 0.819 103 A HN 0.732 nan 8.150 nan 0.000 0.442 104 W N 0.294 121.531 121.300 -0.105 0.000 2.335 104 W HA -0.200 4.460 4.660 -0.001 0.000 0.311 104 W C 1.599 178.129 176.519 0.019 0.000 1.213 104 W CA 1.866 59.172 57.345 -0.065 0.000 1.274 104 W CB -0.581 28.820 29.460 -0.098 0.000 1.148 104 W HN 0.295 nan 8.180 nan 0.000 0.498 105 F N 1.272 121.116 119.950 -0.177 0.000 2.154 105 F HA -0.217 4.309 4.527 -0.002 0.000 0.301 105 F C 2.394 178.016 175.800 -0.296 0.000 1.087 105 F CA 1.729 59.501 58.000 -0.381 0.000 1.274 105 F CB -1.496 37.363 39.000 -0.235 0.000 1.009 105 F HN -0.059 nan 8.300 nan 0.000 0.485 106 E N 0.020 120.242 120.200 0.037 0.000 2.338 106 E HA -0.095 4.254 4.350 -0.002 0.000 0.197 106 E C 2.031 178.602 176.600 -0.048 0.000 1.007 106 E CA 0.621 57.025 56.400 0.006 0.000 0.849 106 E CB -0.255 29.464 29.700 0.032 0.000 0.774 106 E HN 0.401 nan 8.360 nan 0.000 0.506 107 L N -0.225 120.938 121.223 -0.100 0.000 2.640 107 L HA 0.152 4.491 4.340 -0.002 0.000 0.230 107 L C 1.784 178.551 176.870 -0.172 0.000 1.123 107 L CA -0.018 54.762 54.840 -0.099 0.000 0.900 107 L CB 0.241 42.273 42.059 -0.046 0.000 1.146 107 L HN -0.032 nan 8.230 nan 0.000 0.484 108 L N -0.383 120.677 121.223 -0.271 0.000 2.585 108 L HA 0.151 4.489 4.340 -0.002 0.000 0.226 108 L C 0.490 177.240 176.870 -0.200 0.000 1.113 108 L CA -0.095 54.550 54.840 -0.325 0.000 0.876 108 L CB -0.040 41.683 42.059 -0.560 0.000 1.072 108 L HN 0.361 nan 8.230 nan 0.000 0.468 109 N N 1.268 119.881 118.700 -0.145 0.000 2.727 109 N HA -0.199 4.540 4.740 -0.002 0.000 0.251 109 N C -0.502 174.931 175.510 -0.127 0.000 1.040 109 N CA 0.430 53.417 53.050 -0.106 0.000 0.712 109 N CB -1.240 37.201 38.487 -0.076 0.000 0.912 109 N HN 0.227 nan 8.380 nan 0.000 0.545 110 L N 0.348 121.475 121.223 -0.159 0.000 2.453 110 L HA 0.503 4.842 4.340 -0.002 0.000 0.261 110 L C -0.932 175.862 176.870 -0.127 0.000 1.179 110 L CA -1.472 53.257 54.840 -0.185 0.000 0.813 110 L CB 0.085 41.984 42.059 -0.266 0.000 1.110 110 L HN 0.230 nan 8.230 nan 0.000 0.466 111 P HA 0.067 nan 4.420 nan 0.000 0.274 111 P C 0.010 177.269 177.300 -0.070 0.000 1.256 111 P CA -0.554 62.495 63.100 -0.084 0.000 0.795 111 P CB 0.925 32.574 31.700 -0.084 0.000 1.038 112 K N 0.130 120.507 120.400 -0.039 0.000 2.026 112 K HA -0.087 4.231 4.320 -0.002 0.000 0.208 112 K C 0.362 176.959 176.600 -0.004 0.000 1.048 112 K CA 1.232 57.511 56.287 -0.014 0.000 0.929 112 K CB 0.060 32.557 32.500 -0.004 0.000 0.713 112 K HN 0.272 nan 8.250 nan 0.000 0.439 113 K N 1.386 121.775 120.400 -0.018 0.000 2.265 113 K HA 0.317 4.635 4.320 -0.002 0.000 0.267 113 K C -0.595 175.972 176.600 -0.056 0.000 0.994 113 K CA -0.388 55.897 56.287 -0.004 0.000 0.860 113 K CB 1.710 34.212 32.500 0.004 0.000 1.099 113 K HN 0.105 nan 8.250 nan 0.000 0.448 114 I N 3.419 123.948 120.570 -0.068 0.000 2.562 114 I HA 0.425 4.594 4.170 -0.002 0.000 0.301 114 I C 0.194 176.173 176.117 -0.230 0.000 1.003 114 I CA -0.988 60.163 61.300 -0.247 0.000 1.127 114 I CB 1.569 39.290 38.000 -0.465 0.000 1.304 114 I HN 0.316 nan 8.210 nan 0.000 0.446 115 I N 4.563 124.939 120.570 -0.324 0.000 2.359 115 I HA 0.340 4.509 4.170 -0.002 0.000 0.294 115 I C -0.918 174.944 176.117 -0.425 0.000 0.987 115 I CA -0.305 60.868 61.300 -0.211 0.000 1.225 115 I CB 0.952 38.873 38.000 -0.132 0.000 1.366 115 I HN 0.301 nan 8.210 nan 0.000 0.466 116 F N 5.060 124.968 119.950 -0.070 0.000 2.480 116 F HA 0.536 5.062 4.527 -0.001 0.000 0.329 116 F C -0.095 175.602 175.800 -0.173 0.000 1.091 116 F CA -0.758 57.172 58.000 -0.118 0.000 0.972 116 F CB 1.933 40.916 39.000 -0.028 0.000 1.150 116 F HN -0.024 nan 8.300 nan 0.000 0.467 117 V N 2.468 122.296 119.914 -0.144 0.000 2.409 117 V HA 0.732 4.851 4.120 -0.002 0.000 0.290 117 V C -0.021 176.040 176.094 -0.055 0.000 1.017 117 V CA -0.664 61.489 62.300 -0.244 0.000 0.841 117 V CB 1.294 32.643 31.823 -0.790 0.000 1.003 117 V HN 0.891 nan 8.190 nan 0.000 0.426 118 G N 2.229 111.098 108.800 0.114 0.000 2.495 118 G HA2 0.623 4.581 3.960 -0.002 0.000 0.318 118 G HA3 0.623 4.581 3.960 -0.002 0.000 0.318 118 G C -1.449 173.658 174.900 0.345 0.000 1.257 118 G CA -0.429 44.791 45.100 0.199 0.000 0.962 118 G HN 0.733 nan 8.290 nan 0.000 0.483 119 H N 1.600 120.849 119.070 0.298 0.000 2.589 119 H HA 0.404 4.958 4.556 -0.003 0.000 0.351 119 H C 0.300 175.680 175.328 0.086 0.000 1.074 119 H CA 0.264 56.413 56.048 0.168 0.000 1.203 119 H CB 2.205 32.058 29.762 0.151 0.000 1.558 119 H HN 0.808 nan 8.280 nan 0.000 0.522 120 D N 2.643 122.835 120.400 -0.347 0.000 3.528 120 D HA -0.338 4.301 4.640 -0.002 0.000 0.163 120 D C 0.584 176.719 176.300 -0.275 0.000 1.069 120 D CA 2.313 56.143 54.000 -0.283 0.000 1.082 120 D CB -1.020 39.564 40.800 -0.360 0.000 0.538 120 D HN 0.672 nan 8.370 nan 0.000 0.579 121 W N 0.254 121.359 121.300 -0.325 0.000 2.465 121 W HA 0.174 4.833 4.660 -0.003 0.000 0.268 121 W C 2.462 178.745 176.519 -0.394 0.000 1.242 121 W CA 0.659 57.682 57.345 -0.536 0.000 1.248 121 W CB -0.492 28.079 29.460 -1.482 0.000 1.118 121 W HN 0.431 nan 8.180 nan 0.000 0.587 122 G N 0.358 109.116 108.800 -0.070 0.000 2.442 122 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.219 122 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.219 122 G C 1.666 176.557 174.900 -0.016 0.000 1.141 122 G CA 1.232 46.355 45.100 0.039 0.000 0.763 122 G HN 0.296 nan 8.290 nan 0.000 0.554 123 A N 1.141 123.890 122.820 -0.119 0.000 1.930 123 A HA 0.306 4.625 4.320 -0.002 0.000 0.217 123 A C 2.817 179.997 177.584 -0.674 0.000 1.175 123 A CA 2.099 53.854 52.037 -0.470 0.000 0.627 123 A CB -0.740 18.027 19.000 -0.388 0.000 0.815 123 A HN 0.758 nan 8.150 nan 0.000 0.443 124 A N -0.170 122.531 122.820 -0.198 0.000 1.908 124 A HA -0.079 4.240 4.320 -0.002 0.000 0.218 124 A C 2.169 179.828 177.584 0.125 0.000 1.181 124 A CA 1.565 53.657 52.037 0.092 0.000 0.627 124 A CB -0.616 18.637 19.000 0.423 0.000 0.818 124 A HN 0.475 nan 8.150 nan 0.000 0.445 125 L N -0.868 120.459 121.223 0.173 0.000 2.046 125 L HA -0.194 4.144 4.340 -0.002 0.000 0.208 125 L C 3.115 180.079 176.870 0.157 0.000 1.077 125 L CA 1.074 56.085 54.840 0.286 0.000 0.747 125 L CB -0.525 41.737 42.059 0.338 0.000 0.896 125 L HN 0.440 nan 8.230 nan 0.000 0.432 126 A N -0.128 122.624 122.820 -0.113 0.000 1.902 126 A HA -0.209 4.110 4.320 -0.002 0.000 0.217 126 A C 2.022 179.477 177.584 -0.216 0.000 1.181 126 A CA 1.550 53.346 52.037 -0.402 0.000 0.623 126 A CB -0.725 17.996 19.000 -0.465 0.000 0.818 126 A HN 0.291 nan 8.150 nan 0.000 0.443 127 F N -0.614 119.169 119.950 -0.278 0.000 2.146 127 F HA -0.082 4.444 4.527 -0.003 0.000 0.298 127 F C 2.265 177.919 175.800 -0.244 0.000 1.096 127 F CA 1.330 59.047 58.000 -0.473 0.000 1.275 127 F CB -1.316 36.905 39.000 -1.298 0.000 1.008 127 F HN 0.499 nan 8.300 nan 0.000 0.480 128 H N -1.283 117.785 119.070 -0.004 0.000 2.357 128 H HA -0.216 4.339 4.556 -0.002 0.000 0.301 128 H C 2.199 177.667 175.328 0.234 0.000 1.082 128 H CA 1.924 58.086 56.048 0.189 0.000 1.342 128 H CB -0.769 29.044 29.762 0.084 0.000 1.389 128 H HN 0.222 nan 8.280 nan 0.000 0.511 129 Y N 0.645 121.044 120.300 0.165 0.000 2.128 129 Y HA -0.265 4.284 4.550 -0.003 0.000 0.284 129 Y C 2.611 178.635 175.900 0.206 0.000 1.154 129 Y CA 2.096 60.381 58.100 0.307 0.000 1.149 129 Y CB -0.923 37.657 38.460 0.200 0.000 0.976 129 Y HN 0.316 nan 8.280 nan 0.000 0.505 130 A N -0.393 122.489 122.820 0.102 0.000 1.883 130 A HA -0.292 4.027 4.320 -0.002 0.000 0.217 130 A C 2.170 179.578 177.584 -0.293 0.000 1.186 130 A CA 1.872 53.935 52.037 0.042 0.000 0.624 130 A CB -1.736 17.437 19.000 0.288 0.000 0.822 130 A HN 0.725 nan 8.150 nan 0.000 0.444 131 Y N 0.916 120.956 120.300 -0.433 0.000 2.165 131 Y HA -0.192 4.357 4.550 -0.002 0.000 0.286 131 Y C 2.043 177.637 175.900 -0.510 0.000 1.155 131 Y CA 2.252 59.948 58.100 -0.674 0.000 1.164 131 Y CB -0.178 38.157 38.460 -0.210 0.000 0.978 131 Y HN 0.478 nan 8.280 nan 0.000 0.513 132 E N -1.519 118.377 120.200 -0.506 0.000 2.478 132 E HA -0.032 4.316 4.350 -0.002 0.000 0.194 132 E C -0.288 175.771 176.600 -0.901 0.000 1.045 132 E CA 0.400 56.401 56.400 -0.665 0.000 0.868 132 E CB 0.047 29.453 29.700 -0.490 0.000 0.885 132 E HN 0.624 nan 8.360 nan 0.000 0.505 133 H N -0.342 118.416 119.070 -0.519 0.000 2.597 133 H HA 0.179 4.733 4.556 -0.002 0.000 0.225 133 H C 0.175 175.326 175.328 -0.295 0.000 1.422 133 H CA -0.183 55.601 56.048 -0.440 0.000 1.335 133 H CB 0.294 29.622 29.762 -0.725 0.000 1.783 133 H HN -0.025 nan 8.280 nan 0.000 0.513 134 Q N 0.612 120.281 119.800 -0.218 0.000 2.364 134 Q HA -0.105 4.234 4.340 -0.002 0.000 0.207 134 Q C 0.825 176.834 176.000 0.015 0.000 0.970 134 Q CA 1.254 56.984 55.803 -0.122 0.000 0.888 134 Q CB 0.287 28.915 28.738 -0.184 0.000 0.951 134 Q HN 0.620 nan 8.270 nan 0.000 0.469 135 D N -0.800 119.599 120.400 -0.002 0.000 2.328 135 D HA -0.050 4.589 4.640 -0.002 0.000 0.221 135 D C 0.918 177.255 176.300 0.062 0.000 1.072 135 D CA 0.109 54.126 54.000 0.030 0.000 0.850 135 D CB 0.244 41.048 40.800 0.006 0.000 0.922 135 D HN -0.007 nan 8.370 nan 0.000 0.516 136 R N 0.440 121.000 120.500 0.101 0.000 2.543 136 R HA 0.266 4.604 4.340 -0.002 0.000 0.323 136 R C -0.155 176.268 176.300 0.205 0.000 1.002 136 R CA -0.318 55.871 56.100 0.148 0.000 1.106 136 R CB 0.982 31.408 30.300 0.210 0.000 1.280 136 R HN 0.169 nan 8.270 nan 0.000 0.549 137 I N 0.800 121.487 120.570 0.194 0.000 2.382 137 I HA 0.268 4.436 4.170 -0.002 0.000 0.286 137 I C 1.127 177.337 176.117 0.155 0.000 1.002 137 I CA -0.573 60.874 61.300 0.246 0.000 1.135 137 I CB 2.094 40.279 38.000 0.308 0.000 1.288 137 I HN -0.091 nan 8.210 nan 0.000 0.448 138 K N 4.653 125.121 120.400 0.113 0.000 2.128 138 K HA 0.459 4.777 4.320 -0.002 0.000 0.202 138 K C 0.416 177.066 176.600 0.083 0.000 1.050 138 K CA 0.738 57.061 56.287 0.060 0.000 0.966 138 K CB 0.696 33.196 32.500 0.000 0.000 0.759 138 K HN 0.798 nan 8.250 nan 0.000 0.454 139 A N 0.275 123.178 122.820 0.139 0.000 2.597 139 A HA 0.551 4.869 4.320 -0.002 0.000 0.292 139 A C -1.689 176.065 177.584 0.283 0.000 1.057 139 A CA -0.833 51.335 52.037 0.218 0.000 0.674 139 A CB 0.962 20.083 19.000 0.201 0.000 1.278 139 A HN 0.137 nan 8.150 nan 0.000 0.416 140 I N 1.087 121.850 120.570 0.321 0.000 2.534 140 I HA 0.460 4.629 4.170 -0.002 0.000 0.288 140 I C -0.920 175.336 176.117 0.232 0.000 1.077 140 I CA -0.990 60.484 61.300 0.290 0.000 1.051 140 I CB 2.110 40.288 38.000 0.296 0.000 1.234 140 I HN 0.365 nan 8.210 nan 0.000 0.425 141 V N 5.740 125.746 119.914 0.153 0.000 2.435 141 V HA 0.502 4.621 4.120 -0.002 0.000 0.290 141 V C -0.326 175.887 176.094 0.198 0.000 1.030 141 V CA -0.435 61.892 62.300 0.045 0.000 0.881 141 V CB 1.326 33.111 31.823 -0.062 0.000 0.983 141 V HN 0.766 nan 8.190 nan 0.000 0.445 142 H N 4.486 123.598 119.070 0.070 0.000 2.980 142 H HA 0.844 5.398 4.556 -0.003 0.000 0.367 142 H C -1.165 174.202 175.328 0.066 0.000 1.206 142 H CA -1.483 54.654 56.048 0.148 0.000 1.126 142 H CB 2.287 32.239 29.762 0.317 0.000 1.838 142 H HN 0.686 nan 8.280 nan 0.000 0.552 143 M N 0.014 119.648 119.600 0.055 0.000 2.426 143 M HA 0.290 4.768 4.480 -0.002 0.000 0.289 143 M C -1.244 175.066 176.300 0.016 0.000 1.168 143 M CA -0.678 54.507 55.300 -0.193 0.000 0.933 143 M CB 2.721 35.213 32.600 -0.181 0.000 1.750 143 M HN 0.620 nan 8.290 nan 0.000 0.494 144 E N 1.297 121.433 120.200 -0.107 0.000 2.149 144 E HA -0.155 4.194 4.350 -0.002 0.000 0.191 144 E C -0.786 175.834 176.600 0.034 0.000 1.384 144 E CA 1.414 57.644 56.400 -0.284 0.000 0.698 144 E CB -1.189 28.185 29.700 -0.544 0.000 1.086 144 E HN 0.849 nan 8.360 nan 0.000 0.338 145 S N -2.194 113.724 115.700 0.363 0.000 2.664 145 S HA 0.570 5.039 4.470 -0.002 0.000 0.304 145 S C 0.333 175.168 174.600 0.393 0.000 1.099 145 S CA -1.011 57.415 58.200 0.377 0.000 1.003 145 S CB 2.421 65.962 63.200 0.568 0.000 1.092 145 S HN 0.024 nan 8.310 nan 0.000 0.525 146 V N 3.208 123.231 119.914 0.180 0.000 2.229 146 V HA 0.075 4.194 4.120 -0.002 0.000 0.245 146 V C 1.452 177.805 176.094 0.431 0.000 1.243 146 V CA -0.033 62.326 62.300 0.099 0.000 1.176 146 V CB -0.605 31.072 31.823 -0.243 0.000 1.323 146 V HN 0.859 nan 8.190 nan 0.000 0.499 147 V N -0.147 119.992 119.914 0.375 0.000 2.535 147 V HA 0.201 4.319 4.120 -0.002 0.000 0.246 147 V C 0.647 176.910 176.094 0.281 0.000 1.045 147 V CA 1.236 63.763 62.300 0.378 0.000 1.058 147 V CB 0.109 32.044 31.823 0.186 0.000 0.689 147 V HN 0.688 nan 8.190 nan 0.000 0.461 148 D N -1.204 119.279 120.400 0.138 0.000 2.665 148 D HA 0.407 5.045 4.640 -0.002 0.000 0.287 148 D C -0.666 175.620 176.300 -0.024 0.000 1.266 148 D CA 0.252 54.271 54.000 0.031 0.000 0.830 148 D CB 2.286 43.086 40.800 0.000 0.000 1.356 148 D HN 0.318 nan 8.370 nan 0.000 0.437 149 V N -0.553 119.316 119.914 -0.075 0.000 3.237 149 V HA 0.405 4.524 4.120 -0.002 0.000 0.305 149 V C 0.429 176.450 176.094 -0.121 0.000 1.096 149 V CA -0.133 62.106 62.300 -0.101 0.000 1.130 149 V CB 0.324 32.081 31.823 -0.111 0.000 1.048 149 V HN 0.397 nan 8.190 nan 0.000 0.484 150 I N 2.496 122.939 120.570 -0.211 0.000 2.328 150 I HA 0.379 4.548 4.170 -0.002 0.000 0.287 150 I C 0.946 176.840 176.117 -0.372 0.000 1.012 150 I CA -0.053 61.033 61.300 -0.357 0.000 1.195 150 I CB 1.241 38.810 38.000 -0.719 0.000 1.350 150 I HN 0.800 nan 8.210 nan 0.000 0.464 151 E N 2.794 122.826 120.200 -0.280 0.000 2.340 151 E HA 0.065 4.414 4.350 -0.002 0.000 0.194 151 E C 0.464 176.902 176.600 -0.270 0.000 0.996 151 E CA 0.257 56.521 56.400 -0.226 0.000 0.869 151 E CB 0.741 30.362 29.700 -0.132 0.000 0.835 151 E HN 0.552 nan 8.360 nan 0.000 0.493 152 S N -1.674 113.819 115.700 -0.346 0.000 2.570 152 S HA 0.252 4.720 4.470 -0.002 0.000 0.270 152 S C -1.559 172.804 174.600 -0.395 0.000 1.149 152 S CA -0.769 57.260 58.200 -0.286 0.000 0.837 152 S CB 0.447 63.602 63.200 -0.076 0.000 1.124 152 S HN 0.241 nan 8.310 nan 0.000 0.465 153 W N 0.955 122.233 121.300 -0.036 0.000 3.220 153 W HA 0.309 4.967 4.660 -0.002 0.000 0.328 153 W C 1.385 177.997 176.519 0.155 0.000 1.205 153 W CA -0.278 57.062 57.345 -0.009 0.000 1.773 153 W CB 0.329 29.746 29.460 -0.072 0.000 1.086 153 W HN 0.688 nan 8.180 nan 0.000 0.622 154 D N 1.010 121.580 120.400 0.285 0.000 2.263 154 D HA -0.161 4.477 4.640 -0.002 0.000 0.208 154 D C 1.129 177.548 176.300 0.198 0.000 0.971 154 D CA 1.296 55.420 54.000 0.207 0.000 0.867 154 D CB 0.041 40.915 40.800 0.122 0.000 0.929 154 D HN 0.471 nan 8.370 nan 0.000 0.492 155 E N -0.791 119.552 120.200 0.240 0.000 2.472 155 E HA -0.002 4.346 4.350 -0.002 0.000 0.196 155 E C 0.138 176.812 176.600 0.123 0.000 1.033 155 E CA -0.208 56.273 56.400 0.134 0.000 0.886 155 E CB 0.335 30.061 29.700 0.044 0.000 0.944 155 E HN 0.181 nan 8.360 nan 0.000 0.492 156 W N 2.316 123.683 121.300 0.111 0.000 2.332 156 W HA 0.233 4.892 4.660 -0.003 0.000 0.351 156 W C -1.697 174.890 176.519 0.113 0.000 1.195 156 W CA -2.004 55.422 57.345 0.135 0.000 1.334 156 W CB -0.106 29.541 29.460 0.312 0.000 1.206 156 W HN -0.131 nan 8.180 nan 0.000 0.637 157 P HA -0.038 nan 4.420 nan 0.000 0.274 157 P C 0.257 177.700 177.300 0.238 0.000 1.260 157 P CA 0.065 63.310 63.100 0.242 0.000 0.793 157 P CB 0.891 32.741 31.700 0.250 0.000 1.048 158 D N 0.699 121.192 120.400 0.154 0.000 2.251 158 D HA -0.241 4.397 4.640 -0.002 0.000 0.215 158 D C 1.397 177.663 176.300 -0.057 0.000 1.047 158 D CA 2.534 56.563 54.000 0.049 0.000 0.920 158 D CB -0.776 40.050 40.800 0.044 0.000 1.186 158 D HN 0.621 nan 8.370 nan 0.000 0.482 159 I N -2.208 118.362 120.570 -0.001 0.000 3.263 159 I HA -0.424 3.744 4.170 -0.002 0.000 0.293 159 I C 1.023 176.938 176.117 -0.336 0.000 0.754 159 I CA 1.772 63.043 61.300 -0.047 0.000 1.643 159 I CB -1.498 36.589 38.000 0.145 0.000 1.175 159 I HN 0.214 nan 8.210 nan 0.000 0.461 160 E N 2.314 122.208 120.200 -0.509 0.000 2.028 160 E HA -0.241 4.108 4.350 -0.002 0.000 0.191 160 E C 1.828 178.184 176.600 -0.407 0.000 0.988 160 E CA 2.040 57.972 56.400 -0.780 0.000 0.799 160 E CB -0.182 29.067 29.700 -0.752 0.000 0.755 160 E HN 0.732 nan 8.360 nan 0.000 0.447 161 E N 0.500 120.551 120.200 -0.248 0.000 2.150 161 E HA -0.172 4.177 4.350 -0.002 0.000 0.193 161 E C 1.549 178.072 176.600 -0.129 0.000 0.985 161 E CA 1.551 57.858 56.400 -0.155 0.000 0.814 161 E CB -0.527 29.106 29.700 -0.112 0.000 0.752 161 E HN 0.382 nan 8.360 nan 0.000 0.466 162 D N -0.583 119.746 120.400 -0.118 0.000 2.117 162 D HA -0.129 4.509 4.640 -0.002 0.000 0.197 162 D C 1.767 178.043 176.300 -0.040 0.000 0.987 162 D CA 1.076 55.028 54.000 -0.079 0.000 0.829 162 D CB -0.049 40.757 40.800 0.009 0.000 0.961 162 D HN 0.195 nan 8.370 nan 0.000 0.460 163 I N 0.697 121.239 120.570 -0.048 0.000 2.252 163 I HA -0.137 4.031 4.170 -0.002 0.000 0.245 163 I C 2.426 178.550 176.117 0.012 0.000 1.102 163 I CA 1.019 62.333 61.300 0.023 0.000 1.385 163 I CB -1.321 36.681 38.000 0.003 0.000 1.064 163 I HN 0.032 nan 8.210 nan 0.000 0.414 164 A N 0.609 123.402 122.820 -0.045 0.000 1.902 164 A HA -0.199 4.120 4.320 -0.002 0.000 0.217 164 A C 2.296 179.865 177.584 -0.026 0.000 1.181 164 A CA 1.252 53.273 52.037 -0.027 0.000 0.623 164 A CB -0.809 18.160 19.000 -0.052 0.000 0.818 164 A HN 0.335 nan 8.150 nan 0.000 0.443 165 L N -0.089 121.103 121.223 -0.053 0.000 2.017 165 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 165 L C 2.285 179.127 176.870 -0.046 0.000 1.073 165 L CA 1.647 56.447 54.840 -0.067 0.000 0.745 165 L CB -0.411 41.578 42.059 -0.118 0.000 0.894 165 L HN 0.438 nan 8.230 nan 0.000 0.432 166 I N -0.818 119.741 120.570 -0.018 0.000 2.286 166 I HA -0.321 3.847 4.170 -0.002 0.000 0.248 166 I C 2.151 178.305 176.117 0.063 0.000 1.115 166 I CA 1.299 62.626 61.300 0.046 0.000 1.392 166 I CB -0.256 37.842 38.000 0.162 0.000 1.065 166 I HN 0.248 nan 8.210 nan 0.000 0.418 167 K N 0.344 120.776 120.400 0.053 0.000 2.366 167 K HA -0.007 4.311 4.320 -0.002 0.000 0.198 167 K C 1.164 177.779 176.600 0.026 0.000 1.044 167 K CA 0.434 56.750 56.287 0.048 0.000 0.973 167 K CB 0.007 32.539 32.500 0.053 0.000 0.767 167 K HN 0.386 nan 8.250 nan 0.000 0.475 168 S N 0.424 116.130 115.700 0.011 0.000 2.661 168 S HA 0.097 4.565 4.470 -0.002 0.000 0.265 168 S C 1.049 175.649 174.600 0.001 0.000 1.225 168 S CA -0.638 57.563 58.200 0.001 0.000 0.986 168 S CB 1.222 64.415 63.200 -0.011 0.000 1.008 168 S HN 0.093 nan 8.310 nan 0.000 0.565 169 E N -0.042 120.157 120.200 -0.003 0.000 2.265 169 E HA -0.169 4.179 4.350 -0.002 0.000 0.196 169 E C 1.630 178.225 176.600 -0.009 0.000 0.996 169 E CA 1.012 57.411 56.400 -0.002 0.000 0.832 169 E CB -0.129 29.569 29.700 -0.003 0.000 0.756 169 E HN 0.733 nan 8.360 nan 0.000 0.491 170 E N 0.140 120.328 120.200 -0.021 0.000 2.204 170 E HA -0.123 4.225 4.350 -0.002 0.000 0.195 170 E C 1.897 178.472 176.600 -0.042 0.000 0.990 170 E CA 1.134 57.512 56.400 -0.038 0.000 0.821 170 E CB -0.430 29.236 29.700 -0.057 0.000 0.750 170 E HN 0.307 nan 8.360 nan 0.000 0.477 171 G N 0.210 108.998 108.800 -0.021 0.000 2.440 171 G HA2 -0.321 3.637 3.960 -0.002 0.000 0.218 171 G HA3 -0.321 3.637 3.960 -0.002 0.000 0.218 171 G C 1.458 176.373 174.900 0.026 0.000 1.154 171 G CA 0.986 46.089 45.100 0.006 0.000 0.767 171 G HN 0.275 nan 8.290 nan 0.000 0.552 172 E N 0.362 120.575 120.200 0.022 0.000 2.110 172 E HA -0.038 4.311 4.350 -0.002 0.000 0.193 172 E C 2.548 179.162 176.600 0.023 0.000 0.988 172 E CA 1.091 57.508 56.400 0.028 0.000 0.804 172 E CB -0.037 29.676 29.700 0.022 0.000 0.745 172 E HN 0.244 nan 8.360 nan 0.000 0.458 173 K N -0.105 120.299 120.400 0.005 0.000 2.002 173 K HA -0.041 4.278 4.320 -0.002 0.000 0.209 173 K C 2.029 178.629 176.600 -0.000 0.000 1.048 173 K CA 1.394 57.681 56.287 -0.000 0.000 0.930 173 K CB -0.249 32.242 32.500 -0.016 0.000 0.714 173 K HN 0.116 nan 8.250 nan 0.000 0.438 174 M N -0.251 119.328 119.600 -0.036 0.000 2.106 174 M HA -0.209 4.270 4.480 -0.002 0.000 0.259 174 M C 1.908 178.245 176.300 0.062 0.000 1.068 174 M CA 1.514 56.774 55.300 -0.067 0.000 1.100 174 M CB -0.216 32.230 32.600 -0.257 0.000 1.351 174 M HN -0.051 nan 8.290 nan 0.000 0.404 175 V N -0.413 119.558 119.914 0.096 0.000 2.490 175 V HA -0.069 4.050 4.120 -0.002 0.000 0.238 175 V C 2.093 178.246 176.094 0.099 0.000 1.056 175 V CA 0.887 63.284 62.300 0.162 0.000 1.075 175 V CB -0.419 31.536 31.823 0.220 0.000 0.746 175 V HN 0.397 nan 8.190 nan 0.000 0.479 176 L N -0.091 121.174 121.223 0.070 0.000 2.093 176 L HA -0.116 4.223 4.340 -0.002 0.000 0.208 176 L C 2.450 179.355 176.870 0.057 0.000 1.085 176 L CA 1.675 56.548 54.840 0.055 0.000 0.755 176 L CB -0.525 41.561 42.059 0.045 0.000 0.904 176 L HN 0.428 nan 8.230 nan 0.000 0.435 177 E N 0.138 120.370 120.200 0.053 0.000 2.075 177 E HA -0.061 4.287 4.350 -0.002 0.000 0.190 177 E C 1.246 177.883 176.600 0.061 0.000 0.969 177 E CA 0.864 57.293 56.400 0.049 0.000 0.815 177 E CB 0.081 29.802 29.700 0.035 0.000 0.776 177 E HN 0.573 nan 8.360 nan 0.000 0.457 178 N N 0.489 119.231 118.700 0.071 0.000 2.205 178 N HA 0.020 4.758 4.740 -0.002 0.000 0.201 178 N C -0.258 175.323 175.510 0.119 0.000 1.128 178 N CA -0.132 52.970 53.050 0.086 0.000 0.867 178 N CB 0.502 39.035 38.487 0.077 0.000 0.996 178 N HN -0.047 nan 8.380 nan 0.000 0.503 179 N N 0.510 119.285 118.700 0.125 0.000 2.740 179 N HA -0.235 4.504 4.740 -0.002 0.000 0.248 179 N C 0.443 176.044 175.510 0.152 0.000 1.062 179 N CA -0.031 53.097 53.050 0.130 0.000 0.704 179 N CB -1.516 37.045 38.487 0.123 0.000 0.968 179 N HN 0.308 nan 8.380 nan 0.000 0.547 180 F N 0.098 120.040 119.950 -0.013 0.000 2.115 180 F HA -0.184 4.342 4.527 -0.002 0.000 0.300 180 F C 1.703 177.391 175.800 -0.186 0.000 1.092 180 F CA 1.916 59.833 58.000 -0.139 0.000 1.245 180 F CB -0.466 38.372 39.000 -0.270 0.000 0.995 180 F HN 0.239 nan 8.300 nan 0.000 0.481 181 F N -0.875 119.056 119.950 -0.032 0.000 2.259 181 F HA -0.098 4.428 4.527 -0.002 0.000 0.298 181 F C 2.235 177.965 175.800 -0.116 0.000 1.088 181 F CA 1.225 59.147 58.000 -0.130 0.000 1.358 181 F CB -0.808 38.205 39.000 0.022 0.000 1.040 181 F HN -0.202 nan 8.300 nan 0.000 0.505 182 V N -0.799 119.170 119.914 0.092 0.000 2.379 182 V HA -0.108 4.011 4.120 -0.002 0.000 0.243 182 V C 2.136 178.330 176.094 0.167 0.000 1.035 182 V CA 1.391 63.742 62.300 0.084 0.000 1.035 182 V CB -0.334 31.553 31.823 0.107 0.000 0.673 182 V HN 0.172 nan 8.190 nan 0.000 0.457 183 E N -0.008 120.279 120.200 0.144 0.000 2.216 183 E HA -0.062 4.287 4.350 -0.002 0.000 0.192 183 E C 1.991 178.592 176.600 0.002 0.000 0.988 183 E CA 1.474 57.980 56.400 0.176 0.000 0.834 183 E CB 0.164 29.950 29.700 0.143 0.000 0.772 183 E HN 0.590 nan 8.360 nan 0.000 0.479 184 T N -0.140 114.326 114.554 -0.146 0.000 3.182 184 T HA 0.054 4.403 4.350 -0.002 0.000 0.244 184 T C 2.112 176.613 174.700 -0.331 0.000 0.981 184 T CA 0.265 62.210 62.100 -0.258 0.000 1.182 184 T CB -0.128 68.534 68.868 -0.344 0.000 1.043 184 T HN -0.117 nan 8.240 nan 0.000 0.424 185 V N 2.638 122.234 119.914 -0.530 0.000 2.307 185 V HA -0.069 4.050 4.120 -0.002 0.000 0.245 185 V C 2.423 178.471 176.094 -0.077 0.000 1.045 185 V CA 1.503 63.581 62.300 -0.371 0.000 1.024 185 V CB -0.756 30.829 31.823 -0.397 0.000 0.651 185 V HN 0.359 nan 8.190 nan 0.000 0.449 186 L N 1.320 122.500 121.223 -0.073 0.000 1.970 186 L HA -0.110 4.229 4.340 -0.002 0.000 0.212 186 L C 0.123 176.905 176.870 -0.147 0.000 1.071 186 L CA 2.278 56.981 54.840 -0.229 0.000 0.751 186 L CB -1.462 40.351 42.059 -0.410 0.000 0.889 186 L HN 0.313 nan 8.230 nan 0.000 0.432 187 P HA -0.129 nan 4.420 nan 0.000 0.219 187 P C 1.750 179.016 177.300 -0.057 0.000 1.150 187 P CA 1.849 64.906 63.100 -0.071 0.000 0.814 187 P CB -0.183 31.446 31.700 -0.118 0.000 0.787 188 S N -0.469 115.190 115.700 -0.069 0.000 2.423 188 S HA -0.052 4.417 4.470 -0.002 0.000 0.231 188 S C 1.490 176.067 174.600 -0.038 0.000 1.014 188 S CA 0.800 58.961 58.200 -0.065 0.000 0.965 188 S CB -0.704 62.437 63.200 -0.100 0.000 0.785 188 S HN -0.008 nan 8.310 nan 0.000 0.495 189 K N 0.967 121.380 120.400 0.021 0.000 2.498 189 K HA 0.482 4.801 4.320 -0.002 0.000 0.207 189 K C -0.540 176.180 176.600 0.200 0.000 1.033 189 K CA -0.086 56.241 56.287 0.067 0.000 1.138 189 K CB 0.056 32.538 32.500 -0.030 0.000 0.860 189 K HN 0.493 nan 8.250 nan 0.000 0.490 190 I N 0.752 121.389 120.570 0.112 0.000 2.406 190 I HA 0.248 4.417 4.170 -0.002 0.000 0.290 190 I C 1.362 177.492 176.117 0.023 0.000 0.999 190 I CA -0.427 60.915 61.300 0.070 0.000 1.124 190 I CB 1.877 39.895 38.000 0.030 0.000 1.289 190 I HN -0.126 nan 8.210 nan 0.000 0.441 191 M N 4.201 123.809 119.600 0.014 0.000 2.156 191 M HA -0.009 4.469 4.480 -0.002 0.000 0.264 191 M C 1.148 177.444 176.300 -0.007 0.000 1.067 191 M CA 1.287 56.588 55.300 0.001 0.000 1.131 191 M CB -0.221 32.378 32.600 -0.002 0.000 1.368 191 M HN 0.553 nan 8.290 nan 0.000 0.416 192 R N 1.302 121.797 120.500 -0.008 0.000 2.649 192 R HA 0.244 4.582 4.340 -0.002 0.000 0.270 192 R C 0.081 176.373 176.300 -0.012 0.000 1.105 192 R CA -0.649 55.443 56.100 -0.013 0.000 1.193 192 R CB 0.447 30.736 30.300 -0.017 0.000 1.120 192 R HN -0.171 nan 8.270 nan 0.000 0.561 193 K N 2.160 122.551 120.400 -0.015 0.000 2.276 193 K HA 0.159 4.477 4.320 -0.002 0.000 0.283 193 K C -0.645 175.956 176.600 0.002 0.000 1.044 193 K CA -0.292 55.985 56.287 -0.016 0.000 0.944 193 K CB 0.583 33.071 32.500 -0.021 0.000 1.012 193 K HN 0.568 nan 8.250 nan 0.000 0.472 194 L N 4.077 125.311 121.223 0.019 0.000 2.349 194 L HA 0.133 4.472 4.340 -0.002 0.000 0.275 194 L C 0.955 177.859 176.870 0.057 0.000 1.115 194 L CA -0.509 54.371 54.840 0.068 0.000 0.820 194 L CB 0.792 42.940 42.059 0.149 0.000 1.135 194 L HN 0.537 nan 8.230 nan 0.000 0.445 195 E N 3.437 123.676 120.200 0.064 0.000 2.418 195 E HA 0.019 4.368 4.350 -0.002 0.000 0.261 195 E C -1.592 175.060 176.600 0.087 0.000 1.070 195 E CA -1.627 54.805 56.400 0.053 0.000 0.931 195 E CB 0.412 30.137 29.700 0.043 0.000 0.954 195 E HN 0.348 nan 8.360 nan 0.000 0.439 196 P HA -0.175 nan 4.420 nan 0.000 0.216 196 P C 0.676 178.046 177.300 0.116 0.000 1.150 196 P CA 1.454 64.614 63.100 0.100 0.000 0.843 196 P CB 0.335 32.070 31.700 0.059 0.000 0.787 197 E N -0.585 119.652 120.200 0.061 0.000 2.152 197 E HA -0.140 4.209 4.350 -0.002 0.000 0.192 197 E C 1.916 178.505 176.600 -0.019 0.000 0.983 197 E CA 0.939 57.346 56.400 0.013 0.000 0.818 197 E CB -0.533 29.164 29.700 -0.004 0.000 0.758 197 E HN 0.426 nan 8.360 nan 0.000 0.467 198 E N -0.151 120.084 120.200 0.057 0.000 2.046 198 E HA -0.148 4.201 4.350 -0.002 0.000 0.190 198 E C 1.747 178.398 176.600 0.086 0.000 0.982 198 E CA 0.731 57.185 56.400 0.089 0.000 0.800 198 E CB -0.209 29.596 29.700 0.176 0.000 0.756 198 E HN 0.205 nan 8.360 nan 0.000 0.449 199 F N 1.839 121.827 119.950 0.063 0.000 2.126 199 F HA -0.210 4.316 4.527 -0.002 0.000 0.299 199 F C 2.190 178.015 175.800 0.042 0.000 1.096 199 F CA 1.435 59.498 58.000 0.104 0.000 1.255 199 F CB -0.334 38.701 39.000 0.059 0.000 0.997 199 F HN -0.055 nan 8.300 nan 0.000 0.479 200 A N 0.239 123.028 122.820 -0.052 0.000 1.972 200 A HA -0.055 4.264 4.320 -0.002 0.000 0.219 200 A C 2.399 179.834 177.584 -0.247 0.000 1.169 200 A CA 1.672 53.623 52.037 -0.142 0.000 0.635 200 A CB -1.496 17.489 19.000 -0.025 0.000 0.810 200 A HN 0.503 nan 8.150 nan 0.000 0.446 201 A N -1.604 120.960 122.820 -0.426 0.000 1.969 201 A HA -0.007 4.312 4.320 -0.002 0.000 0.218 201 A C 2.023 179.280 177.584 -0.544 0.000 1.169 201 A CA 1.428 53.049 52.037 -0.693 0.000 0.635 201 A CB -0.641 17.346 19.000 -1.689 0.000 0.810 201 A HN 0.560 nan 8.150 nan 0.000 0.445 202 Y N -1.150 118.905 120.300 -0.408 0.000 2.286 202 Y HA -0.001 4.547 4.550 -0.002 0.000 0.293 202 Y C 2.111 177.855 175.900 -0.262 0.000 1.124 202 Y CA 0.942 58.870 58.100 -0.287 0.000 1.178 202 Y CB -0.396 37.895 38.460 -0.281 0.000 1.010 202 Y HN 0.326 nan 8.280 nan 0.000 0.536 203 L N 0.378 121.422 121.223 -0.299 0.000 2.156 203 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 203 L C 2.202 179.012 176.870 -0.101 0.000 1.095 203 L CA 1.706 56.401 54.840 -0.242 0.000 0.770 203 L CB -0.675 41.133 42.059 -0.419 0.000 0.914 203 L HN 0.112 nan 8.230 nan 0.000 0.439 204 E N 0.206 120.337 120.200 -0.115 0.000 2.070 204 E HA -0.200 4.148 4.350 -0.002 0.000 0.197 204 E C -0.482 175.997 176.600 -0.202 0.000 1.004 204 E CA 2.168 58.511 56.400 -0.096 0.000 0.805 204 E CB -1.301 28.404 29.700 0.009 0.000 0.744 204 E HN 0.371 nan 8.360 nan 0.000 0.451 205 P HA -0.085 nan 4.420 nan 0.000 0.220 205 P C 0.108 177.046 177.300 -0.604 0.000 1.148 205 P CA 1.105 63.824 63.100 -0.634 0.000 0.803 205 P CB 0.026 31.107 31.700 -1.033 0.000 0.782 206 F N -1.309 118.620 119.950 -0.035 0.000 2.735 206 F HA 0.299 4.824 4.527 -0.002 0.000 0.304 206 F C 1.813 177.609 175.800 -0.007 0.000 1.119 206 F CA -0.732 57.259 58.000 -0.015 0.000 1.280 206 F CB -0.200 38.804 39.000 0.007 0.000 0.994 206 F HN -0.220 nan 8.300 nan 0.000 0.520 207 K N 0.879 121.330 120.400 0.085 0.000 2.148 207 K HA -0.083 4.235 4.320 -0.002 0.000 0.204 207 K C 0.089 176.734 176.600 0.074 0.000 1.050 207 K CA 1.044 57.370 56.287 0.066 0.000 0.942 207 K CB 0.175 32.686 32.500 0.019 0.000 0.724 207 K HN 0.161 nan 8.250 nan 0.000 0.446 208 E N 1.636 121.876 120.200 0.066 0.000 2.343 208 E HA 0.102 4.451 4.350 -0.002 0.000 0.269 208 E C -0.710 175.939 176.600 0.081 0.000 1.047 208 E CA -0.063 56.373 56.400 0.060 0.000 0.874 208 E CB 1.193 30.918 29.700 0.042 0.000 1.033 208 E HN -0.041 nan 8.360 nan 0.000 0.409 209 K N 0.920 121.360 120.400 0.066 0.000 2.319 209 K HA 0.443 4.762 4.320 -0.002 0.000 0.265 209 K C 0.515 177.152 176.600 0.062 0.000 1.000 209 K CA 1.081 57.407 56.287 0.065 0.000 0.943 209 K CB 0.432 32.963 32.500 0.052 0.000 0.950 209 K HN 0.616 nan 8.250 nan 0.000 0.485 210 G N 2.049 110.886 108.800 0.061 0.000 2.464 210 G HA2 -0.266 3.693 3.960 -0.002 0.000 0.216 210 G HA3 -0.266 3.693 3.960 -0.002 0.000 0.216 210 G C 0.369 175.304 174.900 0.059 0.000 1.186 210 G CA 0.167 45.299 45.100 0.053 0.000 1.010 210 G HN 0.610 nan 8.290 nan 0.000 0.585 211 E N -0.347 119.886 120.200 0.056 0.000 2.265 211 E HA 0.030 4.378 4.350 -0.002 0.000 0.196 211 E C 2.516 179.159 176.600 0.071 0.000 0.996 211 E CA 1.838 58.274 56.400 0.060 0.000 0.832 211 E CB -0.199 29.536 29.700 0.060 0.000 0.756 211 E HN 1.031 nan 8.360 nan 0.000 0.491 212 V N 0.331 120.296 119.914 0.085 0.000 2.688 212 V HA -0.210 3.909 4.120 -0.002 0.000 0.256 212 V C 1.641 177.854 176.094 0.197 0.000 1.084 212 V CA 1.837 64.207 62.300 0.116 0.000 1.103 212 V CB -0.263 31.625 31.823 0.110 0.000 0.688 212 V HN 0.227 nan 8.190 nan 0.000 0.480 213 R N -0.709 119.865 120.500 0.122 0.000 2.313 213 R HA 0.039 4.378 4.340 -0.002 0.000 0.199 213 R C 2.153 178.371 176.300 -0.136 0.000 0.958 213 R CA 0.263 56.340 56.100 -0.038 0.000 1.047 213 R CB -0.228 30.051 30.300 -0.035 0.000 0.955 213 R HN 0.334 nan 8.270 nan 0.000 0.481 214 R N 1.864 122.323 120.500 -0.068 0.000 2.119 214 R HA -0.114 4.225 4.340 -0.002 0.000 0.246 214 R C -0.996 175.205 176.300 -0.166 0.000 1.146 214 R CA 1.737 57.797 56.100 -0.065 0.000 0.962 214 R CB -1.228 29.100 30.300 0.047 0.000 0.863 214 R HN 0.121 nan 8.270 nan 0.000 0.442 215 P HA -0.116 nan 4.420 nan 0.000 0.218 215 P C 0.900 178.091 177.300 -0.181 0.000 1.148 215 P CA 2.167 65.052 63.100 -0.359 0.000 0.822 215 P CB -0.314 31.170 31.700 -0.361 0.000 0.784 216 T N -3.795 110.625 114.554 -0.222 0.000 3.055 216 T HA -0.032 4.316 4.350 -0.002 0.000 0.265 216 T C 1.568 176.166 174.700 -0.169 0.000 1.111 216 T CA 0.458 62.435 62.100 -0.205 0.000 1.118 216 T CB -0.768 67.915 68.868 -0.308 0.000 0.909 216 T HN -0.058 nan 8.240 nan 0.000 0.501 217 L N 0.957 122.150 121.223 -0.049 0.000 2.253 217 L HA 0.387 4.725 4.340 -0.002 0.000 0.205 217 L C 2.503 179.374 176.870 0.002 0.000 1.078 217 L CA 1.114 55.986 54.840 0.052 0.000 0.805 217 L CB -0.618 41.486 42.059 0.074 0.000 0.963 217 L HN 0.160 nan 8.230 nan 0.000 0.459 218 S N -1.004 114.655 115.700 -0.068 0.000 2.383 218 S HA -0.172 4.296 4.470 -0.002 0.000 0.227 218 S C 1.608 176.106 174.600 -0.170 0.000 1.026 218 S CA 1.434 59.563 58.200 -0.117 0.000 0.981 218 S CB -0.542 62.569 63.200 -0.148 0.000 0.818 218 S HN 0.569 nan 8.310 nan 0.000 0.472 219 W N 2.342 123.501 121.300 -0.236 0.000 2.332 219 W HA -0.119 4.540 4.660 -0.003 0.000 0.321 219 W C -0.631 175.678 176.519 -0.351 0.000 1.219 219 W CA 0.846 57.895 57.345 -0.492 0.000 1.277 219 W CB -1.285 27.912 29.460 -0.439 0.000 1.161 219 W HN 0.250 nan 8.180 nan 0.000 0.476 220 P HA -0.125 nan 4.420 nan 0.000 0.222 220 P C 0.781 178.222 177.300 0.236 0.000 1.147 220 P CA 1.561 64.839 63.100 0.297 0.000 0.790 220 P CB -0.223 31.656 31.700 0.298 0.000 0.780 221 R N -0.021 120.553 120.500 0.124 0.000 2.285 221 R HA -0.033 4.305 4.340 -0.002 0.000 0.213 221 R C 1.720 178.061 176.300 0.070 0.000 1.068 221 R CA 0.634 56.787 56.100 0.088 0.000 1.004 221 R CB -0.229 30.096 30.300 0.042 0.000 0.873 221 R HN 0.231 nan 8.270 nan 0.000 0.467 222 E N 0.747 120.968 120.200 0.036 0.000 2.502 222 E HA -0.015 4.334 4.350 -0.002 0.000 0.194 222 E C 0.641 177.434 176.600 0.321 0.000 1.062 222 E CA -0.039 56.380 56.400 0.032 0.000 0.867 222 E CB 0.033 29.536 29.700 -0.328 0.000 0.888 222 E HN 0.358 nan 8.360 nan 0.000 0.510 223 I N 3.995 124.811 120.570 0.410 0.000 2.906 223 I HA -0.080 4.088 4.170 -0.002 0.000 0.301 223 I C -1.833 174.408 176.117 0.208 0.000 1.221 223 I CA -0.864 60.680 61.300 0.407 0.000 1.435 223 I CB 0.776 38.930 38.000 0.256 0.000 1.345 223 I HN -0.201 nan 8.210 nan 0.000 0.558 224 P HA 0.136 nan 4.420 nan 0.000 0.220 224 P C -0.675 176.580 177.300 -0.075 0.000 1.806 224 P CA -0.015 63.110 63.100 0.041 0.000 0.976 224 P CB -0.268 31.449 31.700 0.029 0.000 1.952 225 L N 1.029 122.204 121.223 -0.080 0.000 2.360 225 L HA 0.074 4.413 4.340 -0.002 0.000 0.276 225 L C 2.106 178.912 176.870 -0.107 0.000 1.121 225 L CA -0.507 54.241 54.840 -0.153 0.000 0.845 225 L CB 1.034 43.039 42.059 -0.089 0.000 1.143 225 L HN -0.039 nan 8.230 nan 0.000 0.452 226 V N 2.281 122.113 119.914 -0.137 0.000 2.407 226 V HA -0.193 3.925 4.120 -0.002 0.000 0.248 226 V C 0.980 177.036 176.094 -0.064 0.000 1.055 226 V CA 1.594 63.838 62.300 -0.095 0.000 1.049 226 V CB -0.578 31.183 31.823 -0.103 0.000 0.662 226 V HN 0.675 nan 8.190 nan 0.000 0.455 227 K N 0.098 120.460 120.400 -0.063 0.000 2.268 227 K HA 0.517 4.835 4.320 -0.002 0.000 0.276 227 K C 0.832 177.430 176.600 -0.004 0.000 1.080 227 K CA 0.527 56.798 56.287 -0.026 0.000 0.910 227 K CB 0.923 33.414 32.500 -0.016 0.000 1.163 227 K HN 0.329 nan 8.250 nan 0.000 0.465 228 G N 2.131 110.932 108.800 0.000 0.000 2.195 228 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.246 228 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.246 228 G C 0.506 175.417 174.900 0.019 0.000 0.984 228 G CA -0.297 44.812 45.100 0.015 0.000 0.633 228 G HN 0.797 nan 8.290 nan 0.000 0.525 229 G N 0.086 108.891 108.800 0.008 0.000 2.539 229 G HA2 0.473 4.431 3.960 -0.002 0.000 0.258 229 G HA3 0.473 4.431 3.960 -0.002 0.000 0.258 229 G C 0.202 175.112 174.900 0.017 0.000 1.202 229 G CA -0.423 44.689 45.100 0.019 0.000 0.851 229 G HN 0.213 nan 8.290 nan 0.000 0.556 230 K N 2.283 122.700 120.400 0.029 0.000 2.402 230 K HA 0.029 4.348 4.320 -0.002 0.000 0.279 230 K C -1.290 175.313 176.600 0.007 0.000 1.082 230 K CA -1.400 54.897 56.287 0.017 0.000 1.080 230 K CB 1.469 33.982 32.500 0.021 0.000 0.899 230 K HN 0.249 nan 8.250 nan 0.000 0.469 231 P HA -0.205 nan 4.420 nan 0.000 0.218 231 P C 0.590 177.880 177.300 -0.017 0.000 1.148 231 P CA 1.316 64.409 63.100 -0.012 0.000 0.822 231 P CB 0.245 31.938 31.700 -0.012 0.000 0.784 232 D N -0.044 120.348 120.400 -0.013 0.000 2.117 232 D HA -0.114 4.525 4.640 -0.002 0.000 0.198 232 D C 1.879 178.161 176.300 -0.029 0.000 0.982 232 D CA 0.873 54.861 54.000 -0.019 0.000 0.828 232 D CB -1.500 39.292 40.800 -0.014 0.000 0.967 232 D HN 0.057 nan 8.370 nan 0.000 0.464 233 V N 0.629 120.539 119.914 -0.007 0.000 2.427 233 V HA -0.181 3.937 4.120 -0.002 0.000 0.248 233 V C 2.802 178.889 176.094 -0.013 0.000 1.051 233 V CA 1.073 63.384 62.300 0.018 0.000 1.048 233 V CB -0.363 31.521 31.823 0.101 0.000 0.666 233 V HN 0.126 nan 8.190 nan 0.000 0.456 234 V N -0.201 119.701 119.914 -0.020 0.000 2.332 234 V HA -0.334 3.785 4.120 -0.002 0.000 0.248 234 V C 2.503 178.534 176.094 -0.105 0.000 1.055 234 V CA 2.354 64.619 62.300 -0.058 0.000 1.038 234 V CB -0.625 31.169 31.823 -0.048 0.000 0.651 234 V HN 0.539 nan 8.190 nan 0.000 0.450 235 Q N -0.169 119.578 119.800 -0.089 0.000 2.123 235 Q HA -0.080 4.259 4.340 -0.002 0.000 0.199 235 Q C 1.972 177.875 176.000 -0.161 0.000 0.966 235 Q CA 1.684 57.424 55.803 -0.105 0.000 0.845 235 Q CB -0.370 28.331 28.738 -0.062 0.000 0.907 235 Q HN 0.641 nan 8.270 nan 0.000 0.439 236 I N -0.728 119.748 120.570 -0.157 0.000 2.163 236 I HA -0.297 3.871 4.170 -0.002 0.000 0.243 236 I C 1.931 177.797 176.117 -0.418 0.000 1.085 236 I CA 1.090 62.269 61.300 -0.202 0.000 1.347 236 I CB -0.245 37.624 38.000 -0.218 0.000 1.044 236 I HN 0.071 nan 8.210 nan 0.000 0.408 237 V N 0.465 120.075 119.914 -0.507 0.000 2.358 237 V HA -0.221 3.897 4.120 -0.002 0.000 0.246 237 V C 2.506 178.193 176.094 -0.678 0.000 1.047 237 V CA 1.610 63.340 62.300 -0.949 0.000 1.035 237 V CB -0.749 30.791 31.823 -0.470 0.000 0.658 237 V HN 0.347 nan 8.190 nan 0.000 0.452 238 R N 0.306 120.586 120.500 -0.366 0.000 2.083 238 R HA -0.180 4.159 4.340 -0.002 0.000 0.237 238 R C 2.289 178.431 176.300 -0.264 0.000 1.137 238 R CA 1.826 57.780 56.100 -0.244 0.000 0.951 238 R CB -0.464 29.740 30.300 -0.159 0.000 0.851 238 R HN 0.521 nan 8.270 nan 0.000 0.434 239 N N 0.359 118.848 118.700 -0.351 0.000 2.084 239 N HA -0.186 4.553 4.740 -0.002 0.000 0.190 239 N C 1.758 176.946 175.510 -0.538 0.000 1.030 239 N CA 1.594 54.343 53.050 -0.501 0.000 0.849 239 N CB -0.533 37.513 38.487 -0.736 0.000 1.012 239 N HN 0.400 nan 8.380 nan 0.000 0.423 240 Y N 0.510 120.564 120.300 -0.410 0.000 2.373 240 Y HA 0.151 4.700 4.550 -0.002 0.000 0.293 240 Y C 1.791 177.626 175.900 -0.109 0.000 1.129 240 Y CA 0.619 58.627 58.100 -0.153 0.000 1.226 240 Y CB -1.085 37.403 38.460 0.046 0.000 1.000 240 Y HN 0.022 nan 8.280 nan 0.000 0.549 241 N N 1.428 120.142 118.700 0.023 0.000 2.120 241 N HA -0.194 4.545 4.740 -0.002 0.000 0.188 241 N C 1.979 177.505 175.510 0.026 0.000 1.024 241 N CA 1.587 54.672 53.050 0.058 0.000 0.852 241 N CB -0.200 38.308 38.487 0.036 0.000 1.003 241 N HN 0.528 nan 8.380 nan 0.000 0.424 242 A N 0.389 123.212 122.820 0.004 0.000 1.902 242 A HA -0.196 4.123 4.320 -0.002 0.000 0.217 242 A C 2.151 179.771 177.584 0.060 0.000 1.181 242 A CA 1.390 53.446 52.037 0.031 0.000 0.623 242 A CB -1.215 17.799 19.000 0.024 0.000 0.818 242 A HN 0.629 nan 8.150 nan 0.000 0.443 243 Y N 0.499 120.796 120.300 -0.005 0.000 2.145 243 Y HA -0.153 4.395 4.550 -0.003 0.000 0.286 243 Y C 1.823 177.670 175.900 -0.088 0.000 1.145 243 Y CA 1.843 59.968 58.100 0.041 0.000 1.148 243 Y CB -0.496 38.103 38.460 0.231 0.000 0.981 243 Y HN 0.184 nan 8.280 nan 0.000 0.507 244 L N 0.206 121.036 121.223 -0.655 0.000 2.083 244 L HA -0.189 4.150 4.340 -0.002 0.000 0.209 244 L C 2.655 179.166 176.870 -0.599 0.000 1.083 244 L CA 1.449 55.653 54.840 -1.060 0.000 0.752 244 L CB -0.495 40.485 42.059 -1.799 0.000 0.899 244 L HN 0.160 nan 8.230 nan 0.000 0.433 245 R N -0.172 120.210 120.500 -0.198 0.000 2.152 245 R HA -0.084 4.255 4.340 -0.002 0.000 0.232 245 R C 1.889 178.176 176.300 -0.020 0.000 1.117 245 R CA 1.169 57.305 56.100 0.060 0.000 0.981 245 R CB -0.252 30.114 30.300 0.110 0.000 0.870 245 R HN 0.321 nan 8.270 nan 0.000 0.451 246 A N 0.734 123.503 122.820 -0.086 0.000 2.308 246 A HA 0.030 4.349 4.320 -0.002 0.000 0.217 246 A C 0.906 178.440 177.584 -0.085 0.000 1.216 246 A CA -0.110 51.898 52.037 -0.049 0.000 0.864 246 A CB 0.303 19.303 19.000 0.001 0.000 0.902 246 A HN 0.201 nan 8.150 nan 0.000 0.499 247 S N 0.251 115.834 115.700 -0.195 0.000 3.983 247 S HA 0.174 4.643 4.470 -0.002 0.000 0.194 247 S C -0.146 174.401 174.600 -0.088 0.000 1.464 247 S CA -0.260 57.820 58.200 -0.199 0.000 1.021 247 S CB -0.203 62.727 63.200 -0.451 0.000 1.424 247 S HN 0.288 nan 8.310 nan 0.000 0.473 248 D N 2.239 122.619 120.400 -0.033 0.000 2.190 248 D HA -0.116 4.522 4.640 -0.002 0.000 0.200 248 D C 0.907 177.215 176.300 0.014 0.000 0.992 248 D CA 1.248 55.249 54.000 0.002 0.000 0.854 248 D CB -0.061 40.746 40.800 0.012 0.000 0.936 248 D HN 0.536 nan 8.370 nan 0.000 0.462 249 D N -0.399 120.008 120.400 0.012 0.000 2.339 249 D HA 0.038 4.677 4.640 -0.002 0.000 0.217 249 D C 0.202 176.522 176.300 0.033 0.000 1.050 249 D CA -0.140 53.874 54.000 0.024 0.000 0.856 249 D CB 0.317 41.132 40.800 0.026 0.000 0.922 249 D HN 0.144 nan 8.370 nan 0.000 0.518 250 L N 2.131 123.371 121.223 0.028 0.000 2.264 250 L HA 0.389 4.728 4.340 -0.002 0.000 0.287 250 L C -2.696 174.226 176.870 0.085 0.000 1.039 250 L CA -2.014 52.856 54.840 0.051 0.000 0.829 250 L CB 1.252 43.322 42.059 0.019 0.000 1.211 250 L HN -0.336 nan 8.230 nan 0.000 0.427 251 P HA 0.257 nan 4.420 nan 0.000 0.271 251 P C -1.395 176.126 177.300 0.368 0.000 1.216 251 P CA -0.040 63.190 63.100 0.217 0.000 0.771 251 P CB 0.573 32.356 31.700 0.138 0.000 0.864 252 K N 1.929 122.530 120.400 0.335 0.000 2.435 252 K HA 0.689 5.008 4.320 -0.002 0.000 0.251 252 K C -1.351 175.142 176.600 -0.179 0.000 0.954 252 K CA -0.977 55.416 56.287 0.176 0.000 0.820 252 K CB 2.034 34.627 32.500 0.154 0.000 1.292 252 K HN 0.207 nan 8.250 nan 0.000 0.436 253 L N 2.482 123.406 121.223 -0.499 0.000 2.381 253 L HA 0.531 4.869 4.340 -0.002 0.000 0.274 253 L C -1.752 174.904 176.870 -0.357 0.000 0.988 253 L CA -0.522 53.893 54.840 -0.708 0.000 0.824 253 L CB 1.187 42.463 42.059 -1.305 0.000 1.263 253 L HN 0.603 nan 8.230 nan 0.000 0.410 254 F N 6.224 125.803 119.950 -0.618 0.000 2.426 254 F HA 0.627 5.152 4.527 -0.003 0.000 0.348 254 F C -0.607 174.945 175.800 -0.412 0.000 1.124 254 F CA -0.787 56.835 58.000 -0.630 0.000 1.008 254 F CB 0.983 39.526 39.000 -0.762 0.000 1.139 254 F HN 0.334 nan 8.300 nan 0.000 0.452 255 I N 5.886 125.893 120.570 -0.939 0.000 2.306 255 I HA 0.218 4.387 4.170 -0.002 0.000 0.288 255 I C -0.114 175.441 176.117 -0.937 0.000 1.036 255 I CA -0.499 60.386 61.300 -0.692 0.000 1.221 255 I CB 1.101 38.867 38.000 -0.391 0.000 1.385 255 I HN 0.596 nan 8.210 nan 0.000 0.472 256 E N 4.778 124.607 120.200 -0.619 0.000 2.313 256 E HA 0.226 4.574 4.350 -0.002 0.000 0.276 256 E C -0.651 175.813 176.600 -0.227 0.000 1.031 256 E CA -0.258 55.923 56.400 -0.365 0.000 0.857 256 E CB 1.274 30.969 29.700 -0.008 0.000 1.040 256 E HN 0.520 nan 8.360 nan 0.000 0.408 257 S N 3.124 118.714 115.700 -0.183 0.000 2.489 257 S HA 0.206 4.675 4.470 -0.002 0.000 0.291 257 S C -1.168 173.393 174.600 -0.065 0.000 1.151 257 S CA -0.758 57.368 58.200 -0.124 0.000 1.082 257 S CB 1.128 64.244 63.200 -0.141 0.000 1.019 257 S HN 0.557 nan 8.310 nan 0.000 0.492 258 D N 3.956 124.331 120.400 -0.042 0.000 2.549 258 D HA 0.434 5.073 4.640 -0.002 0.000 0.251 258 D C -1.760 174.535 176.300 -0.008 0.000 1.153 258 D CA -2.099 51.890 54.000 -0.019 0.000 0.861 258 D CB 2.000 42.792 40.800 -0.014 0.000 1.207 258 D HN 0.252 nan 8.370 nan 0.000 0.543 259 P HA 0.154 nan 4.420 nan 0.000 0.236 259 P C 0.668 177.976 177.300 0.013 0.000 1.177 259 P CA 0.487 63.594 63.100 0.011 0.000 0.773 259 P CB 0.249 31.965 31.700 0.026 0.000 0.878 260 G N 0.029 108.835 108.800 0.010 0.000 2.828 260 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.463 260 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.463 260 G C -0.363 174.601 174.900 0.107 0.000 1.394 260 G CA -0.151 44.953 45.100 0.006 0.000 0.862 260 G HN 0.201 nan 8.290 nan 0.000 0.540 261 F N -0.126 119.756 119.950 -0.112 0.000 2.534 261 F HA 0.491 5.016 4.527 -0.003 0.000 0.274 261 F C 2.045 177.840 175.800 -0.008 0.000 0.917 261 F CA 1.363 59.340 58.000 -0.038 0.000 1.145 261 F CB -0.191 38.793 39.000 -0.026 0.000 1.145 261 F HN 0.624 nan 8.300 nan 0.000 0.746 262 F N -0.986 118.778 119.950 -0.310 0.000 2.683 262 F HA 0.499 5.024 4.527 -0.003 0.000 0.306 262 F C 1.587 177.156 175.800 -0.384 0.000 1.102 262 F CA -0.074 57.559 58.000 -0.612 0.000 1.244 262 F CB -1.196 37.142 39.000 -1.104 0.000 1.029 262 F HN -0.182 nan 8.300 nan 0.000 0.545 263 S N 1.499 117.061 115.700 -0.230 0.000 2.372 263 S HA -0.290 4.178 4.470 -0.002 0.000 0.227 263 S C 1.797 176.377 174.600 -0.034 0.000 1.044 263 S CA 2.223 60.394 58.200 -0.050 0.000 1.050 263 S CB -0.641 62.531 63.200 -0.047 0.000 0.901 263 S HN 0.643 nan 8.310 nan 0.000 0.447 264 N N 0.996 119.644 118.700 -0.087 0.000 2.104 264 N HA -0.117 4.621 4.740 -0.002 0.000 0.190 264 N C 1.859 177.274 175.510 -0.159 0.000 1.024 264 N CA 1.073 54.067 53.050 -0.093 0.000 0.853 264 N CB -0.220 38.222 38.487 -0.075 0.000 1.008 264 N HN 0.433 nan 8.380 nan 0.000 0.424 265 A N 1.285 123.923 122.820 -0.302 0.000 2.066 265 A HA -0.018 4.301 4.320 -0.002 0.000 0.218 265 A C 1.964 179.354 177.584 -0.322 0.000 1.157 265 A CA 0.669 52.432 52.037 -0.456 0.000 0.670 265 A CB -0.416 17.849 19.000 -1.225 0.000 0.804 265 A HN 0.489 nan 8.150 nan 0.000 0.453 266 I N -4.632 115.807 120.570 -0.219 0.000 4.057 266 I HA 0.224 4.393 4.170 -0.002 0.000 0.334 266 I C 1.667 177.665 176.117 -0.199 0.000 1.308 266 I CA 0.261 61.483 61.300 -0.131 0.000 1.125 266 I CB 0.353 38.371 38.000 0.030 0.000 1.034 266 I HN -0.058 nan 8.210 nan 0.000 0.401 267 V N 2.063 121.871 119.914 -0.177 0.000 2.427 267 V HA -0.169 3.949 4.120 -0.002 0.000 0.248 267 V C 2.572 178.496 176.094 -0.284 0.000 1.051 267 V CA 2.131 64.278 62.300 -0.255 0.000 1.048 267 V CB -0.360 31.420 31.823 -0.072 0.000 0.666 267 V HN 0.433 nan 8.190 nan 0.000 0.456 268 E N 0.420 120.488 120.200 -0.220 0.000 2.106 268 E HA -0.102 4.246 4.350 -0.002 0.000 0.192 268 E C 2.170 178.622 176.600 -0.246 0.000 0.984 268 E CA 1.320 57.595 56.400 -0.208 0.000 0.806 268 E CB -0.792 28.818 29.700 -0.150 0.000 0.750 268 E HN 0.699 nan 8.360 nan 0.000 0.458 269 G N 1.231 109.869 108.800 -0.272 0.000 2.402 269 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.216 269 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.216 269 G C 1.741 176.244 174.900 -0.662 0.000 1.162 269 G CA 1.101 45.983 45.100 -0.363 0.000 0.777 269 G HN 0.383 nan 8.290 nan 0.000 0.539 270 A N 0.468 122.921 122.820 -0.612 0.000 1.972 270 A HA 0.042 4.360 4.320 -0.002 0.000 0.219 270 A C 2.267 179.633 177.584 -0.363 0.000 1.169 270 A CA 1.599 53.224 52.037 -0.686 0.000 0.635 270 A CB -0.227 18.218 19.000 -0.925 0.000 0.810 270 A HN 0.211 nan 8.150 nan 0.000 0.446 271 K N 0.002 120.286 120.400 -0.194 0.000 2.362 271 K HA -0.021 4.297 4.320 -0.002 0.000 0.200 271 K C 1.334 177.890 176.600 -0.072 0.000 1.046 271 K CA 0.844 57.118 56.287 -0.023 0.000 0.952 271 K CB -0.099 32.288 32.500 -0.188 0.000 0.753 271 K HN 0.491 nan 8.250 nan 0.000 0.466 272 K N -0.078 120.190 120.400 -0.219 0.000 2.459 272 K HA 0.044 4.362 4.320 -0.002 0.000 0.193 272 K C -0.235 176.411 176.600 0.076 0.000 1.030 272 K CA 0.075 56.297 56.287 -0.108 0.000 1.026 272 K CB 0.190 32.607 32.500 -0.139 0.000 0.809 272 K HN -0.103 nan 8.250 nan 0.000 0.504 273 F N 2.692 122.624 119.950 -0.031 0.000 2.404 273 F HA 0.240 4.766 4.527 -0.002 0.000 0.358 273 F C -1.822 173.970 175.800 -0.012 0.000 1.120 273 F CA -3.992 53.971 58.000 -0.062 0.000 1.144 273 F CB 0.119 39.056 39.000 -0.106 0.000 1.133 273 F HN -0.095 nan 8.300 nan 0.000 0.495 274 P HA 0.009 nan 4.420 nan 0.000 0.272 274 P C 0.181 177.541 177.300 0.100 0.000 1.240 274 P CA -0.092 63.071 63.100 0.105 0.000 0.791 274 P CB 0.648 32.384 31.700 0.059 0.000 0.978 275 N N -1.056 117.703 118.700 0.099 0.000 2.758 275 N HA -0.115 4.624 4.740 -0.002 0.000 0.248 275 N C -1.130 174.447 175.510 0.111 0.000 1.076 275 N CA 0.820 53.931 53.050 0.101 0.000 0.696 275 N CB -1.649 36.888 38.487 0.083 0.000 0.979 275 N HN 0.380 nan 8.380 nan 0.000 0.550 276 T N 0.753 115.365 114.554 0.096 0.000 2.779 276 T HA 0.280 4.628 4.350 -0.002 0.000 0.280 276 T C 0.021 174.673 174.700 -0.081 0.000 0.987 276 T CA -0.617 61.456 62.100 -0.044 0.000 0.966 276 T CB 2.112 70.867 68.868 -0.188 0.000 0.933 276 T HN 0.205 nan 8.240 nan 0.000 0.442 277 E N 2.624 122.732 120.200 -0.153 0.000 2.249 277 E HA 0.428 4.776 4.350 -0.002 0.000 0.280 277 E C -1.276 175.125 176.600 -0.332 0.000 1.016 277 E CA -0.582 55.766 56.400 -0.086 0.000 0.830 277 E CB 0.643 30.344 29.700 0.001 0.000 1.081 277 E HN 0.432 nan 8.360 nan 0.000 0.395 278 F N 3.787 123.719 119.950 -0.030 0.000 2.467 278 F HA 0.341 4.867 4.527 -0.002 0.000 0.336 278 F C 0.002 175.709 175.800 -0.156 0.000 1.123 278 F CA -0.652 57.322 58.000 -0.043 0.000 0.964 278 F CB 1.730 40.735 39.000 0.008 0.000 1.136 278 F HN 0.256 nan 8.300 nan 0.000 0.447 279 V N 0.355 120.185 119.914 -0.140 0.000 3.141 279 V HA 0.725 4.844 4.120 -0.002 0.000 0.312 279 V C -1.256 174.680 176.094 -0.263 0.000 1.157 279 V CA -1.061 61.011 62.300 -0.380 0.000 1.041 279 V CB 2.166 33.374 31.823 -1.025 0.000 1.071 279 V HN 0.740 nan 8.190 nan 0.000 0.441 280 K N 0.861 121.120 120.400 -0.235 0.000 2.501 280 K HA 0.794 5.113 4.320 -0.002 0.000 0.252 280 K C -1.474 175.116 176.600 -0.017 0.000 0.934 280 K CA -0.501 55.724 56.287 -0.104 0.000 0.797 280 K CB 2.453 34.929 32.500 -0.040 0.000 1.270 280 K HN 1.350 nan 8.250 nan 0.000 0.431 281 V N -0.286 119.616 119.914 -0.021 0.000 3.130 281 V HA 0.619 4.738 4.120 -0.002 0.000 0.310 281 V C -1.062 175.024 176.094 -0.014 0.000 1.158 281 V CA -1.208 61.106 62.300 0.024 0.000 1.029 281 V CB 1.765 33.611 31.823 0.039 0.000 1.057 281 V HN 0.598 nan 8.190 nan 0.000 0.436 282 K N 1.531 121.926 120.400 -0.007 0.000 2.326 282 K HA 0.766 5.085 4.320 -0.002 0.000 0.275 282 K C 0.300 176.882 176.600 -0.030 0.000 1.018 282 K CA 0.795 57.072 56.287 -0.016 0.000 0.962 282 K CB 0.706 33.200 32.500 -0.011 0.000 0.953 282 K HN 1.612 nan 8.250 nan 0.000 0.475 283 G N 0.734 109.517 108.800 -0.028 0.000 2.321 283 G HA2 0.230 4.189 3.960 -0.002 0.000 0.298 283 G HA3 0.230 4.189 3.960 -0.002 0.000 0.298 283 G C -0.591 174.299 174.900 -0.017 0.000 1.385 283 G CA -0.849 44.233 45.100 -0.031 0.000 0.856 283 G HN 0.395 nan 8.290 nan 0.000 0.584 284 L N -1.244 119.978 121.223 -0.002 0.000 2.675 284 L HA 0.452 4.791 4.340 -0.002 0.000 0.190 284 L C 2.084 178.966 176.870 0.019 0.000 1.372 284 L CA -0.389 54.471 54.840 0.032 0.000 2.736 284 L CB -0.080 42.004 42.059 0.042 0.000 2.582 284 L HN 0.753 nan 8.230 nan 0.000 1.043 285 H N -0.356 118.644 119.070 -0.117 0.000 2.361 285 H HA 0.103 4.658 4.556 -0.002 0.000 0.308 285 H C 0.413 175.571 175.328 -0.284 0.000 1.053 285 H CA 0.633 56.518 56.048 -0.273 0.000 1.377 285 H CB 0.436 29.881 29.762 -0.528 0.000 1.434 285 H HN 0.159 nan 8.280 nan 0.000 0.548 286 F N 3.700 123.599 119.950 -0.085 0.000 2.660 286 F HA 0.054 4.579 4.527 -0.003 0.000 0.342 286 F C 1.037 176.668 175.800 -0.282 0.000 1.195 286 F CA -0.555 57.304 58.000 -0.234 0.000 1.300 286 F CB 0.256 39.176 39.000 -0.134 0.000 1.616 286 F HN 0.121 nan 8.300 nan 0.000 0.592 287 L N -1.086 119.992 121.223 -0.241 0.000 2.353 287 L HA -0.128 4.211 4.340 -0.002 0.000 0.220 287 L C 1.726 178.496 176.870 -0.167 0.000 1.133 287 L CA 1.081 55.815 54.840 -0.176 0.000 0.798 287 L CB -1.914 40.034 42.059 -0.186 0.000 0.922 287 L HN 0.260 nan 8.230 nan 0.000 0.445 288 Q N 0.609 120.253 119.800 -0.261 0.000 2.234 288 Q HA -0.145 4.193 4.340 -0.002 0.000 0.206 288 Q C 2.060 177.989 176.000 -0.119 0.000 0.980 288 Q CA 1.512 57.188 55.803 -0.211 0.000 0.869 288 Q CB -0.322 28.176 28.738 -0.400 0.000 0.912 288 Q HN 0.586 nan 8.270 nan 0.000 0.436 289 E N 0.003 120.149 120.200 -0.090 0.000 2.371 289 E HA -0.071 4.277 4.350 -0.002 0.000 0.194 289 E C 0.630 177.208 176.600 -0.037 0.000 1.012 289 E CA 0.613 56.989 56.400 -0.040 0.000 0.860 289 E CB 0.251 29.947 29.700 -0.006 0.000 0.811 289 E HN 0.427 nan 8.360 nan 0.000 0.502 290 D N -0.362 120.013 120.400 -0.042 0.000 2.388 290 D HA 0.120 4.759 4.640 -0.002 0.000 0.208 290 D C 0.380 176.655 176.300 -0.041 0.000 1.035 290 D CA 0.357 54.335 54.000 -0.037 0.000 0.875 290 D CB 0.878 41.661 40.800 -0.029 0.000 0.984 290 D HN 0.016 nan 8.370 nan 0.000 0.508 291 A N 1.255 124.049 122.820 -0.044 0.000 3.292 291 A HA 0.289 4.607 4.320 -0.002 0.000 0.231 291 A C -1.914 175.655 177.584 -0.026 0.000 0.952 291 A CA -0.653 51.363 52.037 -0.036 0.000 1.044 291 A CB 0.704 19.692 19.000 -0.021 0.000 1.236 291 A HN -0.126 nan 8.150 nan 0.000 0.525 292 P HA -0.124 nan 4.420 nan 0.000 0.217 292 P C 0.476 177.795 177.300 0.031 0.000 1.151 292 P CA 1.209 64.328 63.100 0.032 0.000 0.828 292 P CB 0.357 32.091 31.700 0.057 0.000 0.788 293 D N -0.071 120.313 120.400 -0.028 0.000 2.123 293 D HA -0.119 4.519 4.640 -0.002 0.000 0.200 293 D C 2.039 178.151 176.300 -0.313 0.000 0.976 293 D CA 0.939 54.834 54.000 -0.175 0.000 0.831 293 D CB -0.344 40.406 40.800 -0.083 0.000 0.974 293 D HN 0.163 nan 8.370 nan 0.000 0.469 294 E N 0.497 120.580 120.200 -0.195 0.000 2.051 294 E HA -0.120 4.229 4.350 -0.002 0.000 0.192 294 E C 2.275 178.775 176.600 -0.167 0.000 0.991 294 E CA 0.602 56.852 56.400 -0.249 0.000 0.799 294 E CB -0.238 29.377 29.700 -0.141 0.000 0.748 294 E HN 0.374 nan 8.360 nan 0.000 0.449 295 M N -0.147 119.451 119.600 -0.003 0.000 2.086 295 M HA -0.116 4.362 4.480 -0.002 0.000 0.261 295 M C 2.408 178.771 176.300 0.104 0.000 1.067 295 M CA 1.774 57.145 55.300 0.117 0.000 1.116 295 M CB -0.669 32.001 32.600 0.116 0.000 1.348 295 M HN 0.145 nan 8.290 nan 0.000 0.407 296 G N 0.588 109.404 108.800 0.027 0.000 2.440 296 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.218 296 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.218 296 G C 1.602 176.485 174.900 -0.028 0.000 1.154 296 G CA 1.021 46.158 45.100 0.062 0.000 0.767 296 G HN 0.414 nan 8.290 nan 0.000 0.552 297 K N -0.844 119.408 120.400 -0.246 0.000 2.103 297 K HA 0.004 4.322 4.320 -0.002 0.000 0.204 297 K C 2.247 178.814 176.600 -0.054 0.000 1.052 297 K CA 0.857 57.031 56.287 -0.188 0.000 0.945 297 K CB -0.226 32.083 32.500 -0.319 0.000 0.722 297 K HN 0.336 nan 8.250 nan 0.000 0.443 298 Y N 1.159 121.456 120.300 -0.004 0.000 2.200 298 Y HA -0.121 4.428 4.550 -0.003 0.000 0.290 298 Y C 2.015 177.965 175.900 0.083 0.000 1.137 298 Y CA 0.739 58.855 58.100 0.027 0.000 1.163 298 Y CB -0.330 38.124 38.460 -0.009 0.000 0.988 298 Y HN -0.023 nan 8.280 nan 0.000 0.518 299 I N -0.230 120.494 120.570 0.256 0.000 2.252 299 I HA -0.300 3.868 4.170 -0.002 0.000 0.245 299 I C 2.524 178.792 176.117 0.252 0.000 1.102 299 I CA 1.399 62.845 61.300 0.244 0.000 1.385 299 I CB -0.378 37.754 38.000 0.220 0.000 1.064 299 I HN 0.104 nan 8.210 nan 0.000 0.414 300 K N 0.688 121.207 120.400 0.198 0.000 2.032 300 K HA -0.245 4.073 4.320 -0.002 0.000 0.209 300 K C 2.380 179.060 176.600 0.135 0.000 1.048 300 K CA 2.017 58.398 56.287 0.157 0.000 0.927 300 K CB -0.156 32.425 32.500 0.136 0.000 0.712 300 K HN 0.151 nan 8.250 nan 0.000 0.441 301 S N -0.068 115.721 115.700 0.149 0.000 2.356 301 S HA -0.187 4.281 4.470 -0.002 0.000 0.223 301 S C 1.782 176.479 174.600 0.161 0.000 1.032 301 S CA 1.305 59.587 58.200 0.138 0.000 1.005 301 S CB -0.504 62.791 63.200 0.159 0.000 0.867 301 S HN 0.460 nan 8.310 nan 0.000 0.449 302 F N 2.120 122.113 119.950 0.072 0.000 2.102 302 F HA -0.057 4.469 4.527 -0.002 0.000 0.298 302 F C 2.108 177.928 175.800 0.033 0.000 1.105 302 F CA 1.709 59.740 58.000 0.051 0.000 1.239 302 F CB -0.727 38.302 39.000 0.048 0.000 0.991 302 F HN 0.079 nan 8.300 nan 0.000 0.474 303 V N 0.601 120.513 119.914 -0.004 0.000 2.343 303 V HA -0.282 3.837 4.120 -0.002 0.000 0.247 303 V C 2.272 178.289 176.094 -0.128 0.000 1.051 303 V CA 2.272 64.498 62.300 -0.122 0.000 1.036 303 V CB -0.764 31.073 31.823 0.022 0.000 0.654 303 V HN 0.353 nan 8.190 nan 0.000 0.451 304 E N -0.115 120.054 120.200 -0.052 0.000 2.085 304 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 304 E C 2.493 179.045 176.600 -0.079 0.000 0.994 304 E CA 1.361 57.731 56.400 -0.050 0.000 0.801 304 E CB -0.185 29.508 29.700 -0.011 0.000 0.743 304 E HN 0.526 nan 8.360 nan 0.000 0.453 305 R N 0.243 120.687 120.500 -0.094 0.000 2.092 305 R HA -0.074 4.264 4.340 -0.002 0.000 0.231 305 R C 2.459 178.662 176.300 -0.162 0.000 1.119 305 R CA 0.840 56.881 56.100 -0.099 0.000 0.970 305 R CB -0.247 30.019 30.300 -0.057 0.000 0.864 305 R HN 0.046 nan 8.270 nan 0.000 0.440 306 V N 1.694 121.429 119.914 -0.299 0.000 2.287 306 V HA -0.255 3.863 4.120 -0.002 0.000 0.248 306 V C 2.290 178.284 176.094 -0.168 0.000 1.053 306 V CA 1.751 63.871 62.300 -0.300 0.000 1.027 306 V CB -0.399 31.140 31.823 -0.474 0.000 0.646 306 V HN 0.300 nan 8.190 nan 0.000 0.447 307 L N -0.788 120.349 121.223 -0.143 0.000 2.093 307 L HA -0.160 4.179 4.340 -0.002 0.000 0.208 307 L C 2.546 179.375 176.870 -0.069 0.000 1.085 307 L CA 1.584 56.369 54.840 -0.092 0.000 0.755 307 L CB -0.574 41.437 42.059 -0.080 0.000 0.904 307 L HN 0.296 nan 8.230 nan 0.000 0.435 308 K N -0.181 120.179 120.400 -0.067 0.000 2.062 308 K HA -0.067 4.252 4.320 -0.002 0.000 0.205 308 K C 1.798 178.374 176.600 -0.041 0.000 1.051 308 K CA 0.939 57.199 56.287 -0.046 0.000 0.941 308 K CB -0.102 32.376 32.500 -0.037 0.000 0.719 308 K HN 0.205 nan 8.250 nan 0.000 0.440 309 N N 1.345 120.014 118.700 -0.051 0.000 2.364 309 N HA -0.079 4.660 4.740 -0.002 0.000 0.183 309 N C 0.378 175.867 175.510 -0.035 0.000 1.022 309 N CA 0.752 53.778 53.050 -0.039 0.000 0.883 309 N CB 0.005 38.465 38.487 -0.045 0.000 0.965 309 N HN 0.314 nan 8.380 nan 0.000 0.438 310 E N 0.000 120.174 120.200 -0.043 0.000 2.725 310 E HA 0.000 4.349 4.350 -0.002 0.000 0.291 310 E CA 0.000 56.380 56.400 -0.034 0.000 0.976 310 E CB 0.000 29.676 29.700 -0.040 0.000 0.812 310 E HN 0.000 nan 8.360 nan 0.000 0.440