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 2xzm_1_4 DATA FIRST_RESID 15 DATA SEQUENCE KKGAKKRTID PLSRKEWYDF RAPIPFSSKS FGKTLVTKSS GNRIASEEIK DATA SEQUENCE GRVVESTLAD LKDNSNDKAW RKVKLVIDEV DGRNAKTSFY GLDITRDRLC DATA SEQUENCE SMIRKWQTLI EARVDCKTND GYIIRVFTLA FTKKTSAGKQ SSTSTCYAKS DATA SEQUENCE SQVRAIRRKI NTFITNEAAK LGIAEFSKNL IGEDYTKKIE KETKNIFPLQ DATA SEQUENCE NITIRKVKVL KRPKL 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.601 176.600 0.002 0.000 0.988 15 K CA 0.000 56.288 56.287 0.002 0.000 0.838 15 K CB 0.000 32.501 32.500 0.002 0.000 1.064 16 K N 1.291 121.692 120.400 0.002 0.000 2.675 16 K HA 0.284 4.604 4.320 0.000 0.000 0.224 16 K C -0.226 176.375 176.600 0.002 0.000 1.003 16 K CA -0.314 55.974 56.287 0.002 0.000 1.034 16 K CB 1.055 33.556 32.500 0.001 0.000 1.218 16 K HN 0.790 nan 8.250 nan 0.000 0.507 17 G N 1.351 110.152 108.800 0.002 0.000 2.720 17 G HA2 0.163 4.123 3.960 0.000 0.000 0.237 17 G HA3 0.163 4.123 3.960 0.000 0.000 0.237 17 G C 0.606 175.507 174.900 0.002 0.000 1.239 17 G CA 0.203 45.304 45.100 0.003 0.000 0.847 17 G HN 0.664 nan 8.290 nan 0.000 0.593 18 A N 0.128 122.950 122.820 0.003 0.000 2.390 18 A HA 0.435 4.755 4.320 0.000 0.000 0.232 18 A C 0.932 178.518 177.584 0.003 0.000 1.233 18 A CA 0.464 52.502 52.037 0.002 0.000 0.907 18 A CB 0.256 19.258 19.000 0.002 0.000 0.967 18 A HN 0.618 nan 8.150 nan 0.000 0.512 19 K N -0.515 119.887 120.400 0.003 0.000 2.533 19 K HA 0.595 4.915 4.320 0.000 0.000 0.284 19 K C -1.478 175.125 176.600 0.004 0.000 1.025 19 K CA -0.975 55.315 56.287 0.004 0.000 0.900 19 K CB 1.791 34.294 32.500 0.005 0.000 1.519 19 K HN 0.207 nan 8.250 nan 0.000 0.432 20 K N 0.270 120.673 120.400 0.005 0.000 2.578 20 K HA 0.228 4.548 4.320 0.000 0.000 0.263 20 K C -1.648 174.956 176.600 0.006 0.000 0.973 20 K CA -0.833 55.457 56.287 0.005 0.000 0.909 20 K CB 1.622 34.125 32.500 0.004 0.000 1.326 20 K HN 0.525 nan 8.250 nan 0.000 0.440 21 R N 2.232 122.737 120.500 0.007 0.000 2.404 21 R HA 0.157 4.497 4.340 0.000 0.000 0.315 21 R C -1.058 175.247 176.300 0.008 0.000 1.032 21 R CA 0.545 56.650 56.100 0.009 0.000 0.992 21 R CB 0.548 30.854 30.300 0.011 0.000 0.959 21 R HN 0.671 nan 8.270 nan 0.000 0.428 22 T N 6.386 120.945 114.554 0.008 0.000 2.906 22 T HA 0.336 4.686 4.350 0.000 0.000 0.302 22 T C -0.481 174.224 174.700 0.008 0.000 1.002 22 T CA -0.517 61.588 62.100 0.007 0.000 0.988 22 T CB 0.384 69.255 68.868 0.006 0.000 0.972 22 T HN 0.698 nan 8.240 nan 0.000 0.447 23 I N 2.535 123.111 120.570 0.009 0.000 8.182 23 I HA -0.191 3.979 4.170 0.000 0.000 0.126 23 I C 0.290 176.414 176.117 0.012 0.000 1.835 23 I CA 0.072 61.378 61.300 0.010 0.000 2.072 23 I CB -0.237 37.767 38.000 0.007 0.000 3.753 23 I HN 0.721 nan 8.210 nan 0.000 0.180 24 D N 9.271 129.681 120.400 0.017 0.000 2.399 24 D HA 0.119 4.759 4.640 0.000 0.000 0.241 24 D C -0.912 175.398 176.300 0.017 0.000 1.133 24 D CA -1.030 52.982 54.000 0.021 0.000 0.890 24 D CB 1.272 42.091 40.800 0.031 0.000 1.201 24 D HN 0.311 nan 8.370 nan 0.000 0.432 25 P HA 0.008 nan 4.420 nan 0.000 0.222 25 P C 1.138 178.440 177.300 0.004 0.000 1.157 25 P CA 0.401 63.504 63.100 0.006 0.000 0.816 25 P CB 0.348 32.049 31.700 0.003 0.000 0.813 26 L N 1.042 122.274 121.223 0.016 0.000 2.855 26 L HA 0.062 4.402 4.340 0.000 0.000 0.245 26 L C 2.197 179.087 176.870 0.033 0.000 1.276 26 L CA -0.051 54.801 54.840 0.019 0.000 1.118 26 L CB -0.844 41.248 42.059 0.055 0.000 1.444 26 L HN 0.058 nan 8.230 nan 0.000 0.440 27 S N 0.921 116.633 115.700 0.020 0.000 2.325 27 S HA -0.178 4.292 4.470 0.000 0.000 0.213 27 S C 1.491 176.102 174.600 0.018 0.000 1.031 27 S CA 0.254 58.469 58.200 0.026 0.000 0.984 27 S CB -0.336 62.874 63.200 0.017 0.000 0.939 27 S HN 0.614 nan 8.310 nan 0.000 0.438 28 R N 1.973 122.473 120.500 -0.001 0.000 4.980 28 R HA 0.272 4.612 4.340 0.000 0.000 0.190 28 R C -0.728 175.550 176.300 -0.037 0.000 2.095 28 R CA -0.012 56.082 56.100 -0.010 0.000 1.717 28 R CB -0.519 29.773 30.300 -0.013 0.000 1.337 28 R HN 0.111 nan 8.270 nan 0.000 0.820 29 K N 1.943 122.314 120.400 -0.047 0.000 2.307 29 K HA 0.285 4.605 4.320 0.000 0.000 0.263 29 K C -0.411 176.085 176.600 -0.174 0.000 0.973 29 K CA -0.453 55.743 56.287 -0.151 0.000 0.846 29 K CB 2.099 34.470 32.500 -0.215 0.000 1.100 29 K HN 0.331 nan 8.250 nan 0.000 0.438 30 E N 1.695 121.781 120.200 -0.190 0.000 2.214 30 E HA 0.332 4.682 4.350 0.000 0.000 0.274 30 E C -0.709 175.748 176.600 -0.238 0.000 0.977 30 E CA -0.694 55.650 56.400 -0.092 0.000 0.827 30 E CB 1.280 31.029 29.700 0.082 0.000 1.130 30 E HN 0.315 nan 8.360 nan 0.000 0.394 31 W N 1.133 122.418 121.300 -0.024 0.000 2.578 31 W HA 0.457 5.117 4.660 0.000 0.000 0.353 31 W C -0.576 175.827 176.519 -0.192 0.000 1.088 31 W CA -0.186 57.169 57.345 0.017 0.000 1.235 31 W CB 0.815 30.264 29.460 -0.018 0.000 1.362 31 W HN 0.467 nan 8.180 nan 0.000 0.592 32 Y N -0.161 120.313 120.300 0.290 0.000 2.689 32 Y HA 0.331 4.881 4.550 0.000 0.000 0.333 32 Y C -0.537 175.476 175.900 0.188 0.000 1.190 32 Y CA -1.414 56.790 58.100 0.174 0.000 1.063 32 Y CB 1.677 40.191 38.460 0.090 0.000 1.294 32 Y HN 0.171 nan 8.280 nan 0.000 0.466 33 D N 1.061 121.643 120.400 0.303 0.000 2.505 33 D HA 0.190 4.830 4.640 0.000 0.000 0.249 33 D C -1.337 175.102 176.300 0.231 0.000 1.082 33 D CA -0.457 53.684 54.000 0.236 0.000 0.839 33 D CB 2.377 43.269 40.800 0.153 0.000 1.317 33 D HN 0.334 nan 8.370 nan 0.000 0.497 34 F N 3.197 123.200 119.950 0.089 0.000 2.472 34 F HA 0.300 4.827 4.527 0.000 0.000 0.364 34 F C -0.320 175.514 175.800 0.056 0.000 1.090 34 F CA 0.001 58.022 58.000 0.034 0.000 1.188 34 F CB 0.357 39.334 39.000 -0.039 0.000 1.105 34 F HN 0.140 nan 8.300 nan 0.000 0.536 35 R N 4.860 125.064 120.500 -0.493 0.000 2.548 35 R HA 0.754 5.094 4.340 0.000 0.000 0.280 35 R C -1.712 174.341 176.300 -0.410 0.000 1.061 35 R CA -1.059 54.734 56.100 -0.511 0.000 0.915 35 R CB 1.896 32.084 30.300 -0.187 0.000 1.210 35 R HN 0.743 nan 8.270 nan 0.000 0.442 36 A N 4.245 126.816 122.820 -0.415 0.000 2.402 36 A HA 0.551 4.871 4.320 0.000 0.000 0.291 36 A C -2.298 175.225 177.584 -0.102 0.000 1.051 36 A CA -1.378 50.518 52.037 -0.235 0.000 0.716 36 A CB 1.279 20.098 19.000 -0.303 0.000 1.223 36 A HN 0.467 nan 8.150 nan 0.000 0.425 37 P HA 0.034 nan 4.420 nan 0.000 0.206 37 P C 0.889 178.302 177.300 0.189 0.000 1.085 37 P CA 0.855 63.995 63.100 0.067 0.000 0.746 37 P CB -0.271 31.456 31.700 0.045 0.000 0.586 38 I N -3.034 117.638 120.570 0.169 0.000 7.190 38 I HA -0.234 3.936 4.170 0.000 0.000 0.127 38 I C -1.467 174.787 176.117 0.228 0.000 1.500 38 I CA 0.637 62.076 61.300 0.232 0.000 2.399 38 I CB -2.573 35.666 38.000 0.398 0.000 2.977 38 I HN 0.229 nan 8.210 nan 0.000 0.271 39 P HA 0.212 nan 4.420 nan 0.000 0.249 39 P C -0.482 176.732 177.300 -0.144 0.000 1.544 39 P CA 0.512 63.578 63.100 -0.057 0.000 0.932 39 P CB -0.418 31.178 31.700 -0.173 0.000 1.524 40 F N -0.010 119.946 119.950 0.011 0.000 2.399 40 F HA 0.325 4.852 4.527 0.000 0.000 0.334 40 F C 1.604 177.406 175.800 0.003 0.000 1.097 40 F CA -1.027 56.986 58.000 0.022 0.000 1.076 40 F CB 0.494 39.525 39.000 0.051 0.000 1.162 40 F HN -0.214 nan 8.300 nan 0.000 0.495 41 S N 1.007 116.808 115.700 0.168 0.000 2.536 41 S HA -0.107 4.363 4.470 0.000 0.000 0.290 41 S C 1.326 175.967 174.600 0.069 0.000 1.302 41 S CA 0.171 58.423 58.200 0.087 0.000 1.037 41 S CB 0.341 63.580 63.200 0.065 0.000 0.804 41 S HN 0.721 nan 8.310 nan 0.000 0.506 42 S N 2.737 118.459 115.700 0.035 0.000 2.402 42 S HA -0.059 4.411 4.470 0.000 0.000 0.229 42 S C 0.891 175.493 174.600 0.005 0.000 1.021 42 S CA 0.984 59.194 58.200 0.016 0.000 0.974 42 S CB -0.381 62.826 63.200 0.012 0.000 0.800 42 S HN 0.838 nan 8.310 nan 0.000 0.484 43 K N 2.898 123.309 120.400 0.018 0.000 2.534 43 K HA -0.140 4.180 4.320 0.000 0.000 0.270 43 K C 0.273 176.891 176.600 0.031 0.000 0.977 43 K CA 1.166 57.471 56.287 0.029 0.000 0.952 43 K CB 0.090 32.612 32.500 0.037 0.000 0.881 43 K HN 0.197 nan 8.250 nan 0.000 0.519 44 S N 3.518 119.263 115.700 0.076 0.000 2.449 44 S HA 0.207 4.677 4.470 0.000 0.000 0.237 44 S C -0.132 174.637 174.600 0.282 0.000 1.214 44 S CA -0.931 57.331 58.200 0.103 0.000 1.226 44 S CB -0.479 62.775 63.200 0.091 0.000 0.904 44 S HN 0.467 nan 8.310 nan 0.000 0.490 45 F N 3.743 123.791 119.950 0.163 0.000 2.517 45 F HA 0.304 4.831 4.527 0.000 0.000 0.398 45 F C 1.177 177.255 175.800 0.464 0.000 1.005 45 F CA 1.417 59.623 58.000 0.343 0.000 1.221 45 F CB -1.016 38.293 39.000 0.516 0.000 0.936 45 F HN 0.944 nan 8.300 nan 0.000 0.557 46 G N 5.993 115.189 108.800 0.661 0.000 3.085 46 G HA2 -0.221 3.739 3.960 0.000 0.000 0.455 46 G HA3 -0.221 3.739 3.960 0.000 0.000 0.455 46 G C -0.820 174.219 174.900 0.232 0.000 1.592 46 G CA -0.138 45.106 45.100 0.240 0.000 1.083 46 G HN 0.884 nan 8.290 nan 0.000 0.574 47 K N 0.340 120.850 120.400 0.184 0.000 2.385 47 K HA 0.707 5.027 4.320 0.000 0.000 0.248 47 K C -0.004 176.762 176.600 0.277 0.000 0.955 47 K CA -0.753 55.692 56.287 0.264 0.000 0.816 47 K CB 2.279 34.952 32.500 0.287 0.000 1.250 47 K HN 0.594 nan 8.250 nan 0.000 0.434 48 T N 0.694 115.430 114.554 0.303 0.000 2.864 48 T HA 0.620 4.970 4.350 0.000 0.000 0.276 48 T C -0.933 173.837 174.700 0.116 0.000 1.006 48 T CA -0.680 61.522 62.100 0.170 0.000 0.970 48 T CB 0.749 69.664 68.868 0.080 0.000 1.420 48 T HN 0.446 nan 8.240 nan 0.000 0.601 49 L N 0.514 121.666 121.223 -0.119 0.000 2.545 49 L HA 0.764 5.104 4.340 0.000 0.000 0.258 49 L C -1.851 174.852 176.870 -0.277 0.000 0.942 49 L CA -0.456 54.128 54.840 -0.427 0.000 0.855 49 L CB 1.868 43.513 42.059 -0.690 0.000 1.374 49 L HN 0.511 nan 8.230 nan 0.000 0.411 50 V N 1.057 120.815 119.914 -0.260 0.000 3.188 50 V HA 0.560 4.680 4.120 0.000 0.000 0.305 50 V C -0.494 175.518 176.094 -0.138 0.000 1.232 50 V CA -0.750 61.448 62.300 -0.170 0.000 1.043 50 V CB 2.453 34.186 31.823 -0.149 0.000 1.068 50 V HN 0.752 nan 8.190 nan 0.000 0.439 51 T N 2.888 117.381 114.554 -0.103 0.000 2.780 51 T HA 0.278 4.628 4.350 0.000 0.000 0.294 51 T C 0.198 174.874 174.700 -0.039 0.000 0.949 51 T CA -0.480 61.576 62.100 -0.073 0.000 1.074 51 T CB 0.440 69.269 68.868 -0.065 0.000 0.910 51 T HN 0.488 nan 8.240 nan 0.000 0.501 52 K N 2.344 122.730 120.400 -0.024 0.000 2.544 52 K HA 0.020 4.340 4.320 0.000 0.000 0.274 52 K C 0.728 177.325 176.600 -0.004 0.000 0.962 52 K CA 0.277 56.562 56.287 -0.002 0.000 0.946 52 K CB 0.177 32.677 32.500 -0.001 0.000 0.905 52 K HN 0.575 nan 8.250 nan 0.000 0.521 53 S N 0.194 115.897 115.700 0.006 0.000 2.614 53 S HA 0.102 4.572 4.470 0.000 0.000 0.265 53 S C 0.755 175.353 174.600 -0.003 0.000 1.303 53 S CA -0.518 57.682 58.200 0.001 0.000 1.000 53 S CB 1.121 64.326 63.200 0.009 0.000 0.935 53 S HN 0.582 nan 8.310 nan 0.000 0.551 54 S N -0.203 115.493 115.700 -0.006 0.000 2.949 54 S HA 0.461 4.931 4.470 0.000 0.000 0.246 54 S C 0.831 175.427 174.600 -0.006 0.000 0.899 54 S CA 0.433 58.629 58.200 -0.007 0.000 1.091 54 S CB -0.943 62.251 63.200 -0.011 0.000 1.199 54 S HN 1.295 nan 8.310 nan 0.000 0.507 55 G N 3.136 111.934 108.800 -0.005 0.000 4.655 55 G HA2 -0.390 3.570 3.960 0.000 0.000 0.220 55 G HA3 -0.390 3.570 3.960 0.000 0.000 0.220 55 G C 1.052 175.948 174.900 -0.007 0.000 1.403 55 G CA 0.616 45.714 45.100 -0.004 0.000 0.931 55 G HN 0.529 nan 8.290 nan 0.000 0.654 56 N N 1.414 120.108 118.700 -0.009 0.000 2.109 56 N HA -0.008 4.732 4.740 0.000 0.000 0.188 56 N C 1.145 176.646 175.510 -0.015 0.000 1.034 56 N CA 0.775 53.818 53.050 -0.012 0.000 0.846 56 N CB -0.157 38.322 38.487 -0.013 0.000 1.010 56 N HN 0.519 nan 8.380 nan 0.000 0.425 57 R N 1.269 121.759 120.500 -0.016 0.000 2.401 57 R HA 0.251 4.591 4.340 0.000 0.000 0.299 57 R C -0.101 176.190 176.300 -0.016 0.000 1.064 57 R CA 0.151 56.239 56.100 -0.021 0.000 1.000 57 R CB 0.653 30.939 30.300 -0.023 0.000 0.973 57 R HN 0.143 nan 8.270 nan 0.000 0.438 58 I N 3.647 124.205 120.570 -0.020 0.000 2.337 58 I HA 0.125 4.295 4.170 0.000 0.000 0.285 58 I C 1.356 177.464 176.117 -0.014 0.000 1.041 58 I CA -0.338 60.954 61.300 -0.013 0.000 1.199 58 I CB 1.333 39.325 38.000 -0.014 0.000 1.370 58 I HN 0.801 nan 8.210 nan 0.000 0.470 59 A N 4.708 127.531 122.820 0.005 0.000 2.714 59 A HA -0.316 4.004 4.320 0.000 0.000 0.243 59 A C 1.538 179.119 177.584 -0.005 0.000 1.409 59 A CA 2.197 54.251 52.037 0.028 0.000 1.062 59 A CB -1.026 18.020 19.000 0.077 0.000 0.547 59 A HN 0.669 nan 8.150 nan 0.000 0.459 60 S N 0.326 116.045 115.700 0.031 0.000 3.517 60 S HA 0.359 4.829 4.470 0.000 0.000 0.284 60 S C 0.443 175.007 174.600 -0.059 0.000 1.260 60 S CA 0.714 58.884 58.200 -0.049 0.000 0.975 60 S CB -0.384 62.862 63.200 0.078 0.000 1.540 60 S HN 0.542 nan 8.310 nan 0.000 0.506 61 E N 1.784 121.930 120.200 -0.091 0.000 2.321 61 E HA 0.001 4.351 4.350 0.000 0.000 0.158 61 E C 0.200 176.751 176.600 -0.082 0.000 0.877 61 E CA 0.061 56.419 56.400 -0.071 0.000 1.344 61 E CB 0.147 29.823 29.700 -0.041 0.000 1.630 61 E HN 0.547 nan 8.360 nan 0.000 0.669 62 E N 0.154 120.290 120.200 -0.105 0.000 2.340 62 E HA 0.116 4.466 4.350 0.000 0.000 0.198 62 E C 1.784 178.309 176.600 -0.126 0.000 0.961 62 E CA 0.362 56.701 56.400 -0.102 0.000 0.905 62 E CB 0.265 29.906 29.700 -0.098 0.000 0.884 62 E HN 0.416 nan 8.360 nan 0.000 0.491 63 I N 2.062 122.533 120.570 -0.166 0.000 3.555 63 I HA -0.066 4.104 4.170 0.000 0.000 0.304 63 I C 2.021 178.045 176.117 -0.154 0.000 1.246 63 I CA 0.296 61.483 61.300 -0.187 0.000 1.220 63 I CB -0.648 37.183 38.000 -0.283 0.000 1.001 63 I HN -0.093 nan 8.210 nan 0.000 0.513 64 K N 2.474 122.798 120.400 -0.127 0.000 1.973 64 K HA -0.116 4.204 4.320 0.000 0.000 0.212 64 K C 1.626 178.145 176.600 -0.135 0.000 1.047 64 K CA 2.017 58.236 56.287 -0.113 0.000 0.937 64 K CB -1.311 31.136 32.500 -0.089 0.000 0.721 64 K HN 0.337 nan 8.250 nan 0.000 0.440 65 G N 2.534 111.251 108.800 -0.139 0.000 3.210 65 G HA2 -0.015 3.945 3.960 0.000 0.000 0.220 65 G HA3 -0.015 3.945 3.960 0.000 0.000 0.220 65 G C 0.295 175.075 174.900 -0.200 0.000 1.200 65 G CA -0.499 44.494 45.100 -0.178 0.000 0.834 65 G HN 0.105 nan 8.290 nan 0.000 0.524 66 R N -0.220 120.175 120.500 -0.176 0.000 2.734 66 R HA 0.262 4.602 4.340 0.000 0.000 0.266 66 R C -0.590 175.593 176.300 -0.194 0.000 1.044 66 R CA 0.171 56.173 56.100 -0.163 0.000 1.128 66 R CB 1.146 31.360 30.300 -0.143 0.000 1.010 66 R HN 0.024 nan 8.270 nan 0.000 0.461 67 V N 1.928 121.748 119.914 -0.157 0.000 2.569 67 V HA 0.314 4.434 4.120 0.000 0.000 0.301 67 V C -0.241 175.789 176.094 -0.107 0.000 1.044 67 V CA -0.925 61.290 62.300 -0.142 0.000 0.874 67 V CB 2.055 33.816 31.823 -0.104 0.000 1.002 67 V HN 0.375 nan 8.190 nan 0.000 0.424 68 V N 3.862 123.710 119.914 -0.110 0.000 2.555 68 V HA 0.592 4.712 4.120 0.000 0.000 0.302 68 V C -0.263 175.721 176.094 -0.183 0.000 1.038 68 V CA -0.629 61.560 62.300 -0.184 0.000 0.887 68 V CB 2.136 33.773 31.823 -0.309 0.000 0.991 68 V HN 1.115 nan 8.190 nan 0.000 0.434 69 E N 3.016 123.098 120.200 -0.197 0.000 2.174 69 E HA 0.649 4.999 4.350 0.000 0.000 0.282 69 E C -0.445 176.015 176.600 -0.233 0.000 0.992 69 E CA -0.487 55.822 56.400 -0.152 0.000 0.803 69 E CB 1.531 31.170 29.700 -0.102 0.000 1.090 69 E HN 0.610 nan 8.360 nan 0.000 0.396 70 S N 1.797 117.394 115.700 -0.172 0.000 2.538 70 S HA 0.610 5.080 4.470 0.000 0.000 0.288 70 S C -0.374 174.239 174.600 0.021 0.000 1.108 70 S CA -0.950 57.139 58.200 -0.185 0.000 0.971 70 S CB 1.425 64.458 63.200 -0.278 0.000 1.041 70 S HN 0.410 nan 8.310 nan 0.000 0.483 71 T N 3.497 118.098 114.554 0.079 0.000 2.909 71 T HA 0.378 4.728 4.350 0.000 0.000 0.286 71 T C 0.263 175.090 174.700 0.212 0.000 1.002 71 T CA -0.711 61.466 62.100 0.129 0.000 1.074 71 T CB 0.402 69.340 68.868 0.117 0.000 0.984 71 T HN 0.621 nan 8.240 nan 0.000 0.495 72 L N 2.715 124.015 121.223 0.129 0.000 2.678 72 L HA 0.286 4.626 4.340 0.000 0.000 0.276 72 L C 0.810 177.740 176.870 0.100 0.000 1.142 72 L CA -0.024 54.893 54.840 0.128 0.000 0.961 72 L CB -0.472 41.579 42.059 -0.014 0.000 1.291 72 L HN 0.875 nan 8.230 nan 0.000 0.476 73 A N 2.098 125.020 122.820 0.169 0.000 2.519 73 A HA 0.230 4.550 4.320 0.000 0.000 0.236 73 A C 0.169 177.758 177.584 0.008 0.000 0.875 73 A CA -0.437 51.604 52.037 0.008 0.000 1.172 73 A CB 0.018 18.967 19.000 -0.085 0.000 1.211 73 A HN 0.607 nan 8.150 nan 0.000 0.454 74 D N 0.394 120.924 120.400 0.216 0.000 2.427 74 D HA 0.452 5.092 4.640 0.000 0.000 0.224 74 D C -0.293 176.121 176.300 0.190 0.000 1.157 74 D CA 0.460 54.667 54.000 0.345 0.000 0.828 74 D CB 0.487 41.696 40.800 0.681 0.000 0.974 74 D HN 0.375 nan 8.370 nan 0.000 0.498 75 L N 0.239 121.496 121.223 0.057 0.000 2.592 75 L HA 0.202 4.542 4.340 0.000 0.000 0.258 75 L C 0.605 177.459 176.870 -0.028 0.000 0.926 75 L CA -0.699 54.138 54.840 -0.004 0.000 0.885 75 L CB 2.459 44.486 42.059 -0.052 0.000 1.380 75 L HN -0.317 nan 8.230 nan 0.000 0.415 76 K N 1.004 121.384 120.400 -0.033 0.000 2.155 76 K HA -0.014 4.306 4.320 0.000 0.000 0.203 76 K C 0.775 177.352 176.600 -0.038 0.000 1.052 76 K CA 1.375 57.637 56.287 -0.042 0.000 0.948 76 K CB 0.145 32.623 32.500 -0.037 0.000 0.728 76 K HN 0.520 nan 8.250 nan 0.000 0.448 77 D N 0.248 120.626 120.400 -0.035 0.000 1.880 77 D HA -0.143 4.497 4.640 0.000 0.000 0.265 77 D C 0.381 176.660 176.300 -0.034 0.000 1.095 77 D CA 0.403 54.384 54.000 -0.032 0.000 0.954 77 D CB -0.505 40.277 40.800 -0.031 0.000 1.234 77 D HN 0.125 nan 8.370 nan 0.000 0.465 78 N N -0.165 118.515 118.700 -0.033 0.000 2.799 78 N HA -0.084 4.656 4.740 0.000 0.000 0.205 78 N C 0.642 176.119 175.510 -0.054 0.000 1.640 78 N CA 0.268 53.298 53.050 -0.033 0.000 0.942 78 N CB -0.064 38.406 38.487 -0.027 0.000 1.262 78 N HN 0.041 nan 8.380 nan 0.000 0.485 79 S N -0.467 115.200 115.700 -0.055 0.000 2.421 79 S HA -0.058 4.412 4.470 0.000 0.000 0.224 79 S C 1.637 176.200 174.600 -0.060 0.000 1.035 79 S CA 0.375 58.535 58.200 -0.066 0.000 0.953 79 S CB -0.166 63.007 63.200 -0.045 0.000 0.810 79 S HN 0.691 nan 8.310 nan 0.000 0.497 80 N N 2.343 121.020 118.700 -0.039 0.000 2.289 80 N HA -0.177 4.563 4.740 0.000 0.000 0.184 80 N C 1.270 176.772 175.510 -0.013 0.000 1.016 80 N CA 1.195 54.232 53.050 -0.021 0.000 0.872 80 N CB -0.488 37.991 38.487 -0.014 0.000 0.973 80 N HN 0.432 nan 8.380 nan 0.000 0.433 81 D N 1.322 121.710 120.400 -0.020 0.000 2.084 81 D HA -0.113 4.527 4.640 0.000 0.000 0.199 81 D C 0.149 176.432 176.300 -0.029 0.000 0.981 81 D CA 0.937 54.943 54.000 0.009 0.000 0.841 81 D CB 0.031 40.839 40.800 0.014 0.000 0.997 81 D HN -0.052 nan 8.370 nan 0.000 0.454 82 K N 1.143 121.445 120.400 -0.162 0.000 2.715 82 K HA 0.244 4.564 4.320 0.000 0.000 0.248 82 K C -0.144 176.124 176.600 -0.553 0.000 1.276 82 K CA -0.096 55.884 56.287 -0.513 0.000 1.209 82 K CB 0.219 32.425 32.500 -0.490 0.000 1.509 82 K HN 0.151 nan 8.250 nan 0.000 0.261 83 A N 1.584 124.203 122.820 -0.336 0.000 2.833 83 A HA 0.145 4.465 4.320 0.000 0.000 0.293 83 A C 0.638 178.214 177.584 -0.013 0.000 1.338 83 A CA -0.680 51.277 52.037 -0.132 0.000 0.959 83 A CB -0.387 18.616 19.000 0.007 0.000 1.094 83 A HN 0.694 nan 8.150 nan 0.000 0.569 84 W N -1.751 119.581 121.300 0.052 0.000 2.714 84 W HA 0.381 5.041 4.660 0.000 0.000 0.353 84 W C -0.228 176.320 176.519 0.048 0.000 0.999 84 W CA -0.575 56.795 57.345 0.041 0.000 1.629 84 W CB 0.126 29.601 29.460 0.025 0.000 1.106 84 W HN 0.053 nan 8.180 nan 0.000 0.545 85 R N 3.070 123.558 120.500 -0.019 0.000 2.220 85 R HA 0.193 4.533 4.340 0.000 0.000 0.340 85 R C -0.269 176.087 176.300 0.094 0.000 1.076 85 R CA -0.125 56.016 56.100 0.069 0.000 0.920 85 R CB 1.217 31.453 30.300 -0.107 0.000 1.062 85 R HN 0.011 nan 8.270 nan 0.000 0.469 86 K N 3.199 123.674 120.400 0.124 0.000 2.292 86 K HA 0.171 4.491 4.320 0.000 0.000 0.290 86 K C -0.564 176.086 176.600 0.084 0.000 1.083 86 K CA -0.297 56.040 56.287 0.083 0.000 0.918 86 K CB 0.641 33.174 32.500 0.056 0.000 1.089 86 K HN 0.190 nan 8.250 nan 0.000 0.473 87 V N 5.280 125.257 119.914 0.104 0.000 2.407 87 V HA 0.249 4.369 4.120 0.000 0.000 0.278 87 V C -0.138 175.967 176.094 0.018 0.000 1.037 87 V CA -0.646 61.732 62.300 0.129 0.000 0.900 87 V CB 1.241 33.214 31.823 0.251 0.000 0.983 87 V HN 0.674 nan 8.190 nan 0.000 0.459 88 K N 5.731 126.096 120.400 -0.057 0.000 2.307 88 K HA 0.709 5.029 4.320 0.000 0.000 0.263 88 K C -1.229 175.337 176.600 -0.056 0.000 0.973 88 K CA -0.468 55.782 56.287 -0.061 0.000 0.846 88 K CB 1.803 34.270 32.500 -0.054 0.000 1.100 88 K HN 0.501 nan 8.250 nan 0.000 0.438 89 L N 2.166 123.385 121.223 -0.007 0.000 2.333 89 L HA 0.589 4.929 4.340 0.000 0.000 0.269 89 L C -0.520 176.321 176.870 -0.048 0.000 1.010 89 L CA -1.398 53.446 54.840 0.006 0.000 0.818 89 L CB 1.973 44.074 42.059 0.071 0.000 1.306 89 L HN 0.213 nan 8.230 nan 0.000 0.430 90 V N 2.638 122.490 119.914 -0.104 0.000 2.459 90 V HA 0.369 4.489 4.120 0.000 0.000 0.295 90 V C 0.260 176.287 176.094 -0.111 0.000 1.029 90 V CA -0.582 61.588 62.300 -0.216 0.000 0.874 90 V CB 2.017 33.596 31.823 -0.406 0.000 0.985 90 V HN 0.488 nan 8.190 nan 0.000 0.438 91 I N 3.839 124.345 120.570 -0.108 0.000 2.581 91 I HA 0.034 4.204 4.170 0.000 0.000 0.285 91 I C 0.988 177.058 176.117 -0.078 0.000 1.129 91 I CA 0.443 61.700 61.300 -0.071 0.000 1.397 91 I CB 0.254 38.199 38.000 -0.091 0.000 1.399 91 I HN 0.706 nan 8.210 nan 0.000 0.537 92 D N 4.912 125.285 120.400 -0.044 0.000 2.388 92 D HA 0.103 4.743 4.640 0.000 0.000 0.208 92 D C 0.421 176.709 176.300 -0.020 0.000 1.035 92 D CA 0.688 54.670 54.000 -0.030 0.000 0.875 92 D CB 0.927 41.730 40.800 0.004 0.000 0.984 92 D HN 0.679 nan 8.370 nan 0.000 0.508 93 E N -0.452 119.738 120.200 -0.017 0.000 2.388 93 E HA 0.298 4.648 4.350 0.000 0.000 0.281 93 E C -1.935 174.667 176.600 0.003 0.000 1.046 93 E CA -0.554 55.843 56.400 -0.006 0.000 0.825 93 E CB 2.048 31.752 29.700 0.006 0.000 1.243 93 E HN -0.287 nan 8.360 nan 0.000 0.438 94 V N 2.656 122.580 119.914 0.016 0.000 2.531 94 V HA 0.307 4.427 4.120 0.000 0.000 0.301 94 V C -0.919 175.216 176.094 0.069 0.000 1.034 94 V CA -0.707 61.625 62.300 0.053 0.000 0.865 94 V CB 1.792 33.650 31.823 0.058 0.000 0.995 94 V HN 0.642 nan 8.190 nan 0.000 0.424 95 D N 4.479 124.927 120.400 0.080 0.000 2.479 95 D HA 0.307 4.947 4.640 0.000 0.000 0.247 95 D C 0.701 177.045 176.300 0.073 0.000 1.119 95 D CA 0.080 54.117 54.000 0.062 0.000 0.922 95 D CB 1.118 41.944 40.800 0.043 0.000 1.014 95 D HN 0.892 nan 8.370 nan 0.000 0.510 96 G N 3.415 112.264 108.800 0.081 0.000 2.601 96 G HA2 -0.302 3.658 3.960 0.000 0.000 0.276 96 G HA3 -0.302 3.658 3.960 0.000 0.000 0.276 96 G C 0.868 175.780 174.900 0.020 0.000 0.099 96 G CA 0.828 45.964 45.100 0.061 0.000 1.165 96 G HN 0.742 nan 8.290 nan 0.000 0.553 97 R N -0.346 120.124 120.500 -0.050 0.000 3.922 97 R HA -0.192 4.148 4.340 0.000 0.000 0.447 97 R C 0.443 176.710 176.300 -0.054 0.000 1.035 97 R CA 2.017 57.963 56.100 -0.256 0.000 1.289 97 R CB -1.820 28.384 30.300 -0.160 0.000 1.906 97 R HN 0.872 nan 8.270 nan 0.000 0.540 98 N N -0.982 117.794 118.700 0.128 0.000 2.284 98 N HA 0.640 5.380 4.740 0.000 0.000 0.300 98 N C -1.239 174.404 175.510 0.220 0.000 1.047 98 N CA -0.024 53.123 53.050 0.163 0.000 0.821 98 N CB 1.821 40.356 38.487 0.080 0.000 1.337 98 N HN 0.209 nan 8.380 nan 0.000 0.482 99 A N 2.443 125.380 122.820 0.195 0.000 2.249 99 A HA 0.314 4.634 4.320 0.000 0.000 0.314 99 A C -0.238 177.372 177.584 0.044 0.000 1.290 99 A CA -0.482 51.626 52.037 0.117 0.000 0.893 99 A CB 0.294 19.365 19.000 0.119 0.000 1.165 99 A HN 0.576 nan 8.150 nan 0.000 0.530 100 K N 1.553 121.965 120.400 0.020 0.000 2.143 100 K HA 0.597 4.917 4.320 0.000 0.000 0.272 100 K C -0.669 175.921 176.600 -0.017 0.000 1.001 100 K CA -0.160 56.122 56.287 -0.008 0.000 0.915 100 K CB 1.527 34.029 32.500 0.003 0.000 1.047 100 K HN 0.661 nan 8.250 nan 0.000 0.458 101 T N 0.541 115.073 114.554 -0.036 0.000 2.912 101 T HA 0.279 4.629 4.350 0.000 0.000 0.299 101 T C -0.544 174.156 174.700 0.000 0.000 1.052 101 T CA -0.889 61.198 62.100 -0.021 0.000 0.996 101 T CB 1.658 70.520 68.868 -0.010 0.000 1.070 101 T HN 0.678 nan 8.240 nan 0.000 0.465 102 S N 1.533 117.257 115.700 0.041 0.000 2.739 102 S HA 0.792 5.262 4.470 0.000 0.000 0.306 102 S C -0.482 174.225 174.600 0.178 0.000 1.115 102 S CA -0.843 57.427 58.200 0.117 0.000 0.985 102 S CB 0.853 64.144 63.200 0.152 0.000 1.133 102 S HN 0.488 nan 8.310 nan 0.000 0.541 103 F N 1.767 121.783 119.950 0.111 0.000 2.529 103 F HA 0.381 4.908 4.527 0.000 0.000 0.365 103 F C 0.467 176.420 175.800 0.254 0.000 1.102 103 F CA -0.119 57.969 58.000 0.147 0.000 1.271 103 F CB 0.553 39.647 39.000 0.157 0.000 1.120 103 F HN 0.766 nan 8.300 nan 0.000 0.579 104 Y N 3.060 122.915 120.300 -0.742 0.000 2.912 104 Y HA 0.513 5.063 4.550 0.000 0.000 0.250 104 Y C 0.330 175.801 175.900 -0.714 0.000 1.073 104 Y CA 0.460 58.246 58.100 -0.523 0.000 1.275 104 Y CB 0.431 38.715 38.460 -0.294 0.000 1.470 104 Y HN 0.532 nan 8.280 nan 0.000 0.447 105 G N 0.810 109.065 108.800 -0.908 0.000 2.718 105 G HA2 0.532 4.492 3.960 0.000 0.000 0.295 105 G HA3 0.532 4.492 3.960 0.000 0.000 0.295 105 G C -2.419 172.247 174.900 -0.389 0.000 1.421 105 G CA -0.609 44.090 45.100 -0.668 0.000 0.902 105 G HN 0.129 nan 8.290 nan 0.000 0.501 106 L N 0.950 122.129 121.223 -0.074 0.000 2.408 106 L HA 0.689 5.029 4.340 0.000 0.000 0.268 106 L C -1.187 175.723 176.870 0.067 0.000 0.986 106 L CA -0.751 54.177 54.840 0.146 0.000 0.820 106 L CB 2.371 44.647 42.059 0.361 0.000 1.303 106 L HN 0.619 nan 8.230 nan 0.000 0.411 107 D N 2.027 122.477 120.400 0.084 0.000 2.946 107 D HA 0.584 5.224 4.640 0.000 0.000 0.337 107 D C -1.156 175.225 176.300 0.135 0.000 1.332 107 D CA -0.201 53.838 54.000 0.065 0.000 0.935 107 D CB 2.267 43.066 40.800 -0.000 0.000 1.440 107 D HN 0.323 nan 8.370 nan 0.000 0.540 108 I N -0.624 120.015 120.570 0.116 0.000 3.516 108 I HA 0.451 4.621 4.170 0.000 0.000 0.307 108 I C -0.037 176.144 176.117 0.106 0.000 1.157 108 I CA -0.731 60.675 61.300 0.177 0.000 0.983 108 I CB 2.088 40.174 38.000 0.144 0.000 1.351 108 I HN 0.460 nan 8.210 nan 0.000 0.484 109 T N -2.373 112.243 114.554 0.103 0.000 2.864 109 T HA 0.456 4.806 4.350 0.000 0.000 0.289 109 T C 0.619 175.325 174.700 0.010 0.000 1.082 109 T CA -0.832 61.301 62.100 0.056 0.000 1.009 109 T CB 2.028 70.948 68.868 0.085 0.000 1.234 109 T HN 0.358 nan 8.240 nan 0.000 0.526 110 R N 1.034 121.536 120.500 0.002 0.000 2.127 110 R HA -0.073 4.267 4.340 0.000 0.000 0.238 110 R C 1.635 177.918 176.300 -0.029 0.000 1.134 110 R CA 1.599 57.689 56.100 -0.015 0.000 0.975 110 R CB -0.959 29.335 30.300 -0.010 0.000 0.865 110 R HN 0.756 nan 8.270 nan 0.000 0.447 111 D N 0.532 120.920 120.400 -0.019 0.000 2.087 111 D HA -0.180 4.460 4.640 0.000 0.000 0.192 111 D C 1.922 178.163 176.300 -0.098 0.000 0.993 111 D CA 1.045 55.023 54.000 -0.037 0.000 0.828 111 D CB -0.177 40.620 40.800 -0.006 0.000 0.968 111 D HN 0.109 nan 8.370 nan 0.000 0.448 112 R N 0.370 120.783 120.500 -0.144 0.000 2.062 112 R HA -0.033 4.307 4.340 0.000 0.000 0.231 112 R C 2.519 178.693 176.300 -0.209 0.000 1.136 112 R CA 0.233 56.171 56.100 -0.269 0.000 0.948 112 R CB -1.371 28.669 30.300 -0.433 0.000 0.845 112 R HN 0.215 nan 8.270 nan 0.000 0.430 113 L N 1.020 122.166 121.223 -0.128 0.000 1.971 113 L HA -0.198 4.142 4.340 0.000 0.000 0.215 113 L C 2.263 179.090 176.870 -0.071 0.000 1.072 113 L CA 1.764 56.557 54.840 -0.079 0.000 0.758 113 L CB -0.944 41.094 42.059 -0.034 0.000 0.889 113 L HN 0.159 nan 8.230 nan 0.000 0.433 114 C N -1.171 118.093 119.300 -0.060 0.000 2.432 114 C HA -0.081 4.379 4.460 0.000 0.000 0.280 114 C C 3.128 178.071 174.990 -0.077 0.000 1.353 114 C CA 0.858 59.847 59.018 -0.048 0.000 1.766 114 C CB -1.050 26.669 27.740 -0.036 0.000 1.924 114 C HN 0.773 nan 8.230 nan 0.000 0.509 115 S N 1.399 117.030 115.700 -0.114 0.000 2.398 115 S HA -0.155 4.315 4.470 0.000 0.000 0.220 115 S C 0.795 175.290 174.600 -0.176 0.000 1.038 115 S CA 1.462 59.578 58.200 -0.140 0.000 1.080 115 S CB -0.273 62.816 63.200 -0.184 0.000 1.039 115 S HN 0.567 nan 8.310 nan 0.000 0.419 116 M N 2.341 121.769 119.600 -0.285 0.000 2.775 116 M HA 0.413 4.893 4.480 0.000 0.000 0.313 116 M C -0.949 175.112 176.300 -0.399 0.000 1.429 116 M CA 0.542 55.580 55.300 -0.437 0.000 1.494 116 M CB 0.277 32.431 32.600 -0.744 0.000 1.274 116 M HN 0.124 nan 8.290 nan 0.000 0.491 117 I N 3.032 123.524 120.570 -0.130 0.000 2.602 117 I HA 0.294 4.464 4.170 0.000 0.000 0.274 117 I C -0.867 175.273 176.117 0.039 0.000 1.191 117 I CA -0.221 61.115 61.300 0.059 0.000 1.068 117 I CB 0.594 38.624 38.000 0.050 0.000 1.274 117 I HN 0.537 nan 8.210 nan 0.000 0.485 118 R N 2.990 123.536 120.500 0.076 0.000 2.720 118 R HA 0.419 4.759 4.340 0.000 0.000 0.272 118 R C 0.440 176.743 176.300 0.005 0.000 0.991 118 R CA -0.762 55.379 56.100 0.068 0.000 1.010 118 R CB 1.650 32.026 30.300 0.126 0.000 1.141 118 R HN 0.320 nan 8.270 nan 0.000 0.494 119 K N 1.091 121.429 120.400 -0.104 0.000 2.994 119 K HA 0.135 4.455 4.320 0.000 0.000 0.231 119 K C -0.412 175.701 176.600 -0.813 0.000 1.174 119 K CA 0.121 56.141 56.287 -0.445 0.000 1.221 119 K CB 0.197 32.342 32.500 -0.592 0.000 1.166 119 K HN 0.514 nan 8.250 nan 0.000 0.453 120 W N -0.024 121.343 121.300 0.113 0.000 1.213 120 W HA 0.054 4.714 4.660 -0.000 0.000 0.194 120 W C 0.059 176.738 176.519 0.266 0.000 0.748 120 W CA -0.660 56.826 57.345 0.236 0.000 0.971 120 W CB 0.452 30.011 29.460 0.165 0.000 0.862 120 W HN 0.113 nan 8.180 nan 0.000 0.427 121 Q N -0.450 119.450 119.800 0.168 0.000 2.990 121 Q HA 0.826 5.166 4.340 0.000 0.000 0.255 121 Q C -0.290 175.516 176.000 -0.323 0.000 1.040 121 Q CA -0.678 55.142 55.803 0.028 0.000 0.897 121 Q CB 1.498 30.295 28.738 0.097 0.000 1.429 121 Q HN -0.252 nan 8.270 nan 0.000 0.497 122 T N 0.917 115.276 114.554 -0.324 0.000 2.912 122 T HA 0.555 4.905 4.350 0.000 0.000 0.288 122 T C -1.356 173.067 174.700 -0.461 0.000 1.030 122 T CA -0.650 61.187 62.100 -0.440 0.000 1.020 122 T CB 1.294 69.921 68.868 -0.402 0.000 1.056 122 T HN 0.439 nan 8.240 nan 0.000 0.480 123 L N 3.509 124.438 121.223 -0.490 0.000 2.356 123 L HA 0.730 5.070 4.340 0.000 0.000 0.277 123 L C -1.431 175.159 176.870 -0.467 0.000 0.996 123 L CA -0.654 53.771 54.840 -0.693 0.000 0.822 123 L CB 0.688 42.392 42.059 -0.591 0.000 1.256 123 L HN 0.616 nan 8.230 nan 0.000 0.413 124 I N 3.246 123.538 120.570 -0.464 0.000 2.646 124 I HA 0.592 4.762 4.170 0.000 0.000 0.299 124 I C -0.564 175.459 176.117 -0.157 0.000 1.036 124 I CA -0.664 60.490 61.300 -0.244 0.000 1.074 124 I CB 2.113 40.007 38.000 -0.176 0.000 1.258 124 I HN 0.542 nan 8.210 nan 0.000 0.430 125 E N 3.354 123.506 120.200 -0.079 0.000 2.292 125 E HA 0.713 5.063 4.350 0.000 0.000 0.272 125 E C -1.401 175.199 176.600 -0.001 0.000 0.881 125 E CA -0.966 55.428 56.400 -0.010 0.000 0.754 125 E CB 2.828 32.540 29.700 0.020 0.000 1.201 125 E HN 0.734 nan 8.360 nan 0.000 0.425 126 A N 3.446 126.276 122.820 0.017 0.000 2.335 126 A HA 0.559 4.879 4.320 0.000 0.000 0.304 126 A C -0.612 176.920 177.584 -0.088 0.000 1.118 126 A CA -0.717 51.311 52.037 -0.015 0.000 0.757 126 A CB 0.807 19.818 19.000 0.019 0.000 1.188 126 A HN 0.528 nan 8.150 nan 0.000 0.460 127 R N 1.106 121.502 120.500 -0.172 0.000 2.407 127 R HA 0.692 5.032 4.340 0.000 0.000 0.303 127 R C -1.124 175.022 176.300 -0.258 0.000 0.981 127 R CA -0.577 55.288 56.100 -0.391 0.000 0.905 127 R CB 1.855 31.907 30.300 -0.414 0.000 1.099 127 R HN 0.454 nan 8.270 nan 0.000 0.459 128 V N 1.079 120.821 119.914 -0.287 0.000 2.932 128 V HA 0.221 4.341 4.120 0.000 0.000 0.307 128 V C -1.250 174.776 176.094 -0.114 0.000 1.147 128 V CA -1.144 61.072 62.300 -0.140 0.000 0.951 128 V CB 2.454 34.242 31.823 -0.060 0.000 1.031 128 V HN 0.670 nan 8.190 nan 0.000 0.426 129 D N 2.357 122.721 120.400 -0.060 0.000 2.473 129 D HA 0.533 5.173 4.640 0.000 0.000 0.226 129 D C -0.361 175.949 176.300 0.017 0.000 1.089 129 D CA 0.007 53.991 54.000 -0.026 0.000 0.883 129 D CB 1.018 41.803 40.800 -0.026 0.000 1.029 129 D HN 0.628 nan 8.370 nan 0.000 0.517 130 C N 2.504 121.836 119.300 0.054 0.000 2.382 130 C HA 0.491 4.951 4.460 0.000 0.000 0.363 130 C C 0.260 175.319 174.990 0.115 0.000 1.213 130 C CA -0.814 58.268 59.018 0.106 0.000 2.363 130 C CB 0.601 28.476 27.740 0.225 0.000 2.397 130 C HN 0.348 nan 8.230 nan 0.000 0.573 131 K N 2.181 122.644 120.400 0.106 0.000 2.450 131 K HA 0.408 4.728 4.320 0.000 0.000 0.257 131 K C -0.370 176.294 176.600 0.107 0.000 0.953 131 K CA 0.053 56.399 56.287 0.099 0.000 0.844 131 K CB 1.613 34.149 32.500 0.059 0.000 1.103 131 K HN 0.898 nan 8.250 nan 0.000 0.429 132 T N -0.635 114.009 114.554 0.150 0.000 2.902 132 T HA 0.169 4.519 4.350 0.000 0.000 0.283 132 T C 1.111 175.865 174.700 0.090 0.000 1.009 132 T CA -0.895 61.281 62.100 0.128 0.000 1.051 132 T CB 0.821 69.804 68.868 0.192 0.000 0.999 132 T HN 0.426 nan 8.240 nan 0.000 0.474 133 N N 0.820 119.546 118.700 0.044 0.000 2.519 133 N HA -0.096 4.644 4.740 0.000 0.000 0.186 133 N C 0.433 175.967 175.510 0.041 0.000 1.062 133 N CA 0.645 53.715 53.050 0.033 0.000 0.910 133 N CB -0.451 38.041 38.487 0.008 0.000 0.958 133 N HN 0.642 nan 8.380 nan 0.000 0.445 134 D N -0.202 120.223 120.400 0.042 0.000 2.347 134 D HA 0.134 4.774 4.640 0.000 0.000 0.215 134 D C 0.790 177.167 176.300 0.129 0.000 0.976 134 D CA 0.969 54.981 54.000 0.020 0.000 0.884 134 D CB -0.344 40.377 40.800 -0.131 0.000 0.915 134 D HN 0.409 nan 8.370 nan 0.000 0.526 135 G N 0.421 109.327 108.800 0.176 0.000 2.545 135 G HA2 -0.229 3.731 3.960 0.000 0.000 0.279 135 G HA3 -0.229 3.731 3.960 0.000 0.000 0.279 135 G C -0.906 174.232 174.900 0.397 0.000 1.131 135 G CA -0.567 44.658 45.100 0.208 0.000 1.100 135 G HN 0.213 nan 8.290 nan 0.000 0.525 136 Y N -0.869 119.472 120.300 0.068 0.000 2.479 136 Y HA 0.623 5.173 4.550 0.000 0.000 0.338 136 Y C 0.202 176.149 175.900 0.079 0.000 1.055 136 Y CA -1.343 56.806 58.100 0.082 0.000 1.023 136 Y CB 1.643 40.168 38.460 0.109 0.000 1.287 136 Y HN 0.314 nan 8.280 nan 0.000 0.447 137 I N 5.763 126.393 120.570 0.101 0.000 2.406 137 I HA 0.559 4.729 4.170 0.000 0.000 0.290 137 I C -0.650 175.506 176.117 0.064 0.000 0.999 137 I CA -0.625 60.721 61.300 0.076 0.000 1.124 137 I CB 1.283 39.297 38.000 0.022 0.000 1.289 137 I HN 0.392 nan 8.210 nan 0.000 0.441 138 I N 4.286 124.903 120.570 0.079 0.000 3.067 138 I HA 0.657 4.827 4.170 0.000 0.000 0.312 138 I C -0.378 175.748 176.117 0.015 0.000 1.073 138 I CA -0.999 60.329 61.300 0.047 0.000 1.016 138 I CB 2.020 40.037 38.000 0.028 0.000 1.227 138 I HN 0.499 nan 8.210 nan 0.000 0.456 139 R N 2.412 122.917 120.500 0.009 0.000 2.514 139 R HA 0.709 5.049 4.340 0.000 0.000 0.296 139 R C -1.807 174.503 176.300 0.017 0.000 1.012 139 R CA -0.567 55.517 56.100 -0.026 0.000 0.897 139 R CB 1.935 32.256 30.300 0.036 0.000 1.184 139 R HN 0.669 nan 8.270 nan 0.000 0.440 140 V N 1.346 121.208 119.914 -0.087 0.000 2.531 140 V HA 0.659 4.779 4.120 0.000 0.000 0.301 140 V C -0.974 175.079 176.094 -0.068 0.000 1.034 140 V CA -0.905 61.409 62.300 0.023 0.000 0.865 140 V CB 1.296 33.118 31.823 -0.002 0.000 0.995 140 V HN 0.487 nan 8.190 nan 0.000 0.424 141 F N 2.060 122.019 119.950 0.015 0.000 2.421 141 F HA 0.790 5.317 4.527 0.000 0.000 0.337 141 F C 0.904 176.735 175.800 0.051 0.000 1.105 141 F CA -0.380 57.636 58.000 0.027 0.000 1.049 141 F CB 2.142 41.152 39.000 0.016 0.000 1.139 141 F HN 0.635 nan 8.300 nan 0.000 0.479 142 T N 3.360 118.031 114.554 0.194 0.000 2.885 142 T HA 0.683 5.033 4.350 0.000 0.000 0.285 142 T C -1.222 173.570 174.700 0.153 0.000 1.019 142 T CA -0.666 61.535 62.100 0.168 0.000 1.010 142 T CB 2.001 70.954 68.868 0.141 0.000 1.022 142 T HN 0.320 nan 8.240 nan 0.000 0.466 143 L N 2.219 123.542 121.223 0.167 0.000 2.372 143 L HA 0.755 5.095 4.340 0.000 0.000 0.274 143 L C -0.563 176.446 176.870 0.232 0.000 0.988 143 L CA -0.350 54.604 54.840 0.191 0.000 0.833 143 L CB 1.092 43.315 42.059 0.274 0.000 1.236 143 L HN 0.967 nan 8.230 nan 0.000 0.410 144 A N 3.885 126.753 122.820 0.080 0.000 2.365 144 A HA 0.894 5.214 4.320 0.000 0.000 0.318 144 A C -1.536 175.960 177.584 -0.146 0.000 1.091 144 A CA -0.328 51.762 52.037 0.088 0.000 0.763 144 A CB 0.883 19.883 19.000 0.001 0.000 1.248 144 A HN 0.439 nan 8.150 nan 0.000 0.442 145 F N 0.365 120.282 119.950 -0.056 0.000 2.569 145 F HA 0.452 4.979 4.527 0.000 0.000 0.312 145 F C 0.612 176.352 175.800 -0.101 0.000 1.109 145 F CA -0.350 57.600 58.000 -0.083 0.000 0.919 145 F CB 2.324 41.288 39.000 -0.061 0.000 1.211 145 F HN 0.523 nan 8.300 nan 0.000 0.446 146 T N 1.927 116.450 114.554 -0.052 0.000 2.919 146 T HA 0.208 4.558 4.350 0.000 0.000 0.302 146 T C -0.212 174.496 174.700 0.015 0.000 1.031 146 T CA -0.510 61.490 62.100 -0.168 0.000 1.127 146 T CB 0.812 69.447 68.868 -0.389 0.000 0.952 146 T HN 0.464 nan 8.240 nan 0.000 0.540 147 K N 1.912 122.359 120.400 0.079 0.000 2.221 147 K HA 0.317 4.637 4.320 0.000 0.000 0.258 147 K C 0.390 177.104 176.600 0.191 0.000 0.944 147 K CA -0.994 55.374 56.287 0.136 0.000 0.823 147 K CB 1.053 33.630 32.500 0.128 0.000 1.113 147 K HN 0.723 nan 8.250 nan 0.000 0.431 148 K N 1.148 121.638 120.400 0.150 0.000 2.136 148 K HA 0.201 4.521 4.320 0.000 0.000 0.237 148 K C -0.565 176.107 176.600 0.120 0.000 1.048 148 K CA -0.152 56.222 56.287 0.145 0.000 0.880 148 K CB 0.743 33.306 32.500 0.106 0.000 1.105 148 K HN 0.508 nan 8.250 nan 0.000 0.507 149 T N -0.422 114.187 114.554 0.092 0.000 4.168 149 T HA 0.086 4.436 4.350 0.000 0.000 0.322 149 T C -0.485 174.239 174.700 0.040 0.000 0.896 149 T CA -0.334 61.804 62.100 0.063 0.000 0.949 149 T CB -0.081 68.822 68.868 0.058 0.000 1.125 149 T HN 0.637 nan 8.240 nan 0.000 0.504 150 S N 0.390 116.113 115.700 0.038 0.000 2.937 150 S HA 0.673 5.143 4.470 0.000 0.000 0.252 150 S C 1.540 176.149 174.600 0.015 0.000 1.022 150 S CA 0.140 58.353 58.200 0.022 0.000 1.079 150 S CB 0.591 63.803 63.200 0.019 0.000 1.035 150 S HN 0.930 nan 8.310 nan 0.000 0.594 151 A N 0.752 123.583 122.820 0.018 0.000 4.159 151 A HA -0.131 4.189 4.320 0.000 0.000 0.263 151 A C 1.171 178.759 177.584 0.006 0.000 0.889 151 A CA 0.987 53.031 52.037 0.012 0.000 1.227 151 A CB -2.287 16.716 19.000 0.006 0.000 1.051 151 A HN 1.570 nan 8.150 nan 0.000 0.820 152 G N 0.802 109.604 108.800 0.003 0.000 2.396 152 G HA2 0.430 4.390 3.960 0.000 0.000 0.292 152 G HA3 0.430 4.390 3.960 0.000 0.000 0.292 152 G C 0.026 174.922 174.900 -0.007 0.000 1.106 152 G CA 0.198 45.291 45.100 -0.011 0.000 1.055 152 G HN 0.684 nan 8.290 nan 0.000 0.424 153 K N 3.550 123.943 120.400 -0.012 0.000 2.430 153 K HA -0.022 4.298 4.320 0.000 0.000 0.280 153 K C 0.497 177.083 176.600 -0.024 0.000 1.063 153 K CA 0.186 56.471 56.287 -0.003 0.000 1.071 153 K CB 0.675 33.171 32.500 -0.006 0.000 0.899 153 K HN 0.612 nan 8.250 nan 0.000 0.473 154 Q N 2.006 121.814 119.800 0.014 0.000 3.448 154 Q HA -0.153 4.187 4.340 0.000 0.000 0.375 154 Q C 0.373 176.261 176.000 -0.186 0.000 1.050 154 Q CA 0.395 56.200 55.803 0.004 0.000 1.262 154 Q CB -0.281 28.558 28.738 0.168 0.000 0.969 154 Q HN 0.741 nan 8.270 nan 0.000 0.434 155 S N -0.046 115.411 115.700 -0.405 0.000 2.788 155 S HA 0.337 4.807 4.470 0.000 0.000 0.291 155 S C 0.886 174.610 174.600 -1.459 0.000 1.061 155 S CA -0.247 57.549 58.200 -0.674 0.000 0.923 155 S CB 1.433 64.406 63.200 -0.379 0.000 1.339 155 S HN 0.414 nan 8.310 nan 0.000 0.591 156 S N -0.539 114.409 115.700 -1.254 0.000 2.489 156 S HA 0.049 4.519 4.470 0.000 0.000 0.228 156 S C 1.321 175.480 174.600 -0.735 0.000 0.995 156 S CA 1.249 58.513 58.200 -1.561 0.000 0.934 156 S CB -1.010 61.838 63.200 -0.586 0.000 0.771 156 S HN 0.765 nan 8.310 nan 0.000 0.522 157 T N 0.978 115.239 114.554 -0.488 0.000 3.067 157 T HA 0.206 4.556 4.350 0.000 0.000 0.257 157 T C 0.532 175.113 174.700 -0.198 0.000 1.105 157 T CA 0.169 62.116 62.100 -0.256 0.000 1.104 157 T CB 0.133 68.892 68.868 -0.180 0.000 0.925 157 T HN 0.194 nan 8.240 nan 0.000 0.498 158 S N 1.855 117.408 115.700 -0.245 0.000 2.480 158 S HA 0.513 4.983 4.470 0.000 0.000 0.286 158 S C -0.145 174.453 174.600 -0.003 0.000 1.180 158 S CA -0.603 57.535 58.200 -0.102 0.000 1.075 158 S CB 1.314 64.466 63.200 -0.080 0.000 0.996 158 S HN 0.169 nan 8.310 nan 0.000 0.487 159 T N 1.640 116.224 114.554 0.050 0.000 2.809 159 T HA 0.278 4.628 4.350 0.000 0.000 0.284 159 T C -0.335 174.504 174.700 0.233 0.000 0.992 159 T CA -0.400 61.762 62.100 0.103 0.000 0.957 159 T CB 0.985 69.791 68.868 -0.103 0.000 0.942 159 T HN 0.661 nan 8.240 nan 0.000 0.439 160 C N 4.652 124.205 119.300 0.422 0.000 2.660 160 C HA 0.427 4.887 4.460 0.000 0.000 0.265 160 C C -0.390 174.813 174.990 0.355 0.000 1.573 160 C CA -0.651 58.582 59.018 0.358 0.000 1.751 160 C CB -2.038 25.852 27.740 0.250 0.000 3.033 160 C HN 0.779 nan 8.230 nan 0.000 0.511 161 Y N 0.911 121.265 120.300 0.091 0.000 2.299 161 Y HA 0.475 5.025 4.550 0.000 0.000 0.335 161 Y C 0.675 176.600 175.900 0.041 0.000 1.287 161 Y CA -0.745 57.369 58.100 0.023 0.000 1.424 161 Y CB 0.485 38.979 38.460 0.057 0.000 1.326 161 Y HN 0.368 nan 8.280 nan 0.000 0.567 162 A N 2.540 125.412 122.820 0.087 0.000 2.522 162 A HA 0.417 4.737 4.320 0.000 0.000 0.285 162 A C -0.545 177.116 177.584 0.128 0.000 1.198 162 A CA -1.154 50.955 52.037 0.120 0.000 0.742 162 A CB 0.012 18.843 19.000 -0.283 0.000 1.176 162 A HN 0.765 nan 8.150 nan 0.000 0.444 163 K N 1.671 122.180 120.400 0.183 0.000 2.441 163 K HA -0.147 4.173 4.320 0.000 0.000 0.256 163 K C 1.507 178.153 176.600 0.076 0.000 1.051 163 K CA 0.751 57.111 56.287 0.120 0.000 1.154 163 K CB 0.221 32.789 32.500 0.114 0.000 0.768 163 K HN 0.949 nan 8.250 nan 0.000 0.482 164 S N 1.330 117.059 115.700 0.049 0.000 2.428 164 S HA -0.293 4.177 4.470 0.000 0.000 0.240 164 S C 1.869 176.484 174.600 0.024 0.000 1.036 164 S CA 1.734 59.946 58.200 0.020 0.000 1.009 164 S CB -0.450 62.758 63.200 0.014 0.000 0.803 164 S HN 0.732 nan 8.310 nan 0.000 0.486 165 S N 2.043 117.766 115.700 0.039 0.000 2.383 165 S HA -0.161 4.309 4.470 0.000 0.000 0.227 165 S C 1.987 176.615 174.600 0.047 0.000 1.026 165 S CA 0.944 59.167 58.200 0.038 0.000 0.981 165 S CB -0.654 62.571 63.200 0.041 0.000 0.818 165 S HN 0.713 nan 8.310 nan 0.000 0.472 166 Q N 0.701 120.543 119.800 0.070 0.000 2.123 166 Q HA 0.041 4.381 4.340 0.000 0.000 0.199 166 Q C 2.334 178.370 176.000 0.059 0.000 0.966 166 Q CA 1.143 57.002 55.803 0.094 0.000 0.845 166 Q CB -0.535 28.313 28.738 0.183 0.000 0.907 166 Q HN 0.439 nan 8.270 nan 0.000 0.439 167 V N 2.385 122.314 119.914 0.024 0.000 2.215 167 V HA -0.354 3.766 4.120 0.000 0.000 0.246 167 V C 2.458 178.550 176.094 -0.003 0.000 1.047 167 V CA 2.521 64.811 62.300 -0.016 0.000 0.999 167 V CB -0.786 31.010 31.823 -0.045 0.000 0.635 167 V HN 0.480 nan 8.190 nan 0.000 0.450 168 R N 1.305 121.805 120.500 0.000 0.000 2.170 168 R HA -0.158 4.182 4.340 0.000 0.000 0.242 168 R C 2.155 178.465 176.300 0.018 0.000 1.145 168 R CA 1.686 57.789 56.100 0.005 0.000 0.984 168 R CB -0.985 29.318 30.300 0.005 0.000 0.869 168 R HN 0.447 nan 8.270 nan 0.000 0.455 169 A N 2.093 124.930 122.820 0.027 0.000 1.948 169 A HA -0.128 4.192 4.320 0.000 0.000 0.220 169 A C 2.252 179.859 177.584 0.039 0.000 1.177 169 A CA 1.604 53.663 52.037 0.036 0.000 0.636 169 A CB -0.460 18.569 19.000 0.048 0.000 0.815 169 A HN 0.357 nan 8.150 nan 0.000 0.449 170 I N -1.575 119.017 120.570 0.037 0.000 2.233 170 I HA -0.200 3.970 4.170 0.000 0.000 0.243 170 I C 2.736 178.879 176.117 0.043 0.000 1.093 170 I CA 1.069 62.394 61.300 0.041 0.000 1.380 170 I CB -0.489 37.530 38.000 0.033 0.000 1.067 170 I HN 0.274 nan 8.210 nan 0.000 0.413 171 R N 0.854 121.370 120.500 0.028 0.000 2.122 171 R HA -0.256 4.084 4.340 0.000 0.000 0.236 171 R C 2.465 178.789 176.300 0.040 0.000 1.129 171 R CA 2.191 58.307 56.100 0.027 0.000 0.925 171 R CB -0.543 29.761 30.300 0.007 0.000 0.850 171 R HN 0.231 nan 8.270 nan 0.000 0.431 172 R N 1.088 121.608 120.500 0.032 0.000 2.140 172 R HA -0.243 4.097 4.340 0.000 0.000 0.250 172 R C 2.095 178.428 176.300 0.055 0.000 1.150 172 R CA 2.205 58.327 56.100 0.036 0.000 0.966 172 R CB -0.116 30.202 30.300 0.030 0.000 0.869 172 R HN 0.105 nan 8.270 nan 0.000 0.445 173 K N -0.113 120.324 120.400 0.062 0.000 2.031 173 K HA -0.026 4.294 4.320 0.000 0.000 0.205 173 K C 2.123 178.801 176.600 0.130 0.000 1.049 173 K CA 1.423 57.757 56.287 0.079 0.000 0.939 173 K CB -0.040 32.495 32.500 0.058 0.000 0.717 173 K HN 0.177 nan 8.250 nan 0.000 0.438 174 I N 1.462 122.110 120.570 0.131 0.000 2.099 174 I HA -0.361 3.809 4.170 0.000 0.000 0.239 174 I C 1.862 178.115 176.117 0.226 0.000 1.066 174 I CA 1.690 63.114 61.300 0.207 0.000 1.324 174 I CB -0.532 37.565 38.000 0.160 0.000 1.037 174 I HN 0.346 nan 8.210 nan 0.000 0.401 175 N N -0.030 118.747 118.700 0.127 0.000 2.036 175 N HA -0.196 4.544 4.740 0.000 0.000 0.195 175 N C 1.687 177.247 175.510 0.083 0.000 1.037 175 N CA 1.915 55.015 53.050 0.083 0.000 0.855 175 N CB -0.288 38.219 38.487 0.034 0.000 1.033 175 N HN 0.317 nan 8.380 nan 0.000 0.423 176 T N 0.897 115.507 114.554 0.094 0.000 2.778 176 T HA -0.177 4.173 4.350 0.000 0.000 0.269 176 T C 1.510 176.283 174.700 0.122 0.000 1.050 176 T CA 0.999 63.150 62.100 0.086 0.000 1.137 176 T CB -0.374 68.543 68.868 0.083 0.000 0.860 176 T HN 0.291 nan 8.240 nan 0.000 0.468 177 F N 1.781 121.755 119.950 0.040 0.000 2.146 177 F HA 0.060 4.587 4.527 0.000 0.000 0.298 177 F C 1.776 177.612 175.800 0.061 0.000 1.096 177 F CA 0.809 58.831 58.000 0.036 0.000 1.275 177 F CB -0.548 38.474 39.000 0.038 0.000 1.008 177 F HN 0.146 nan 8.300 nan 0.000 0.480 178 I N -0.096 120.254 120.570 -0.365 0.000 2.439 178 I HA -0.200 3.970 4.170 0.000 0.000 0.251 178 I C 2.088 178.094 176.117 -0.185 0.000 1.139 178 I CA 1.409 62.459 61.300 -0.417 0.000 1.438 178 I CB -1.153 36.810 38.000 -0.062 0.000 1.085 178 I HN 0.083 nan 8.210 nan 0.000 0.427 179 T N 0.925 115.432 114.554 -0.078 0.000 2.881 179 T HA -0.089 4.261 4.350 0.000 0.000 0.270 179 T C 1.693 176.353 174.700 -0.067 0.000 1.068 179 T CA 1.208 63.290 62.100 -0.031 0.000 1.131 179 T CB -0.283 68.583 68.868 -0.003 0.000 0.871 179 T HN 0.345 nan 8.240 nan 0.000 0.479 180 N N 0.867 119.505 118.700 -0.102 0.000 2.290 180 N HA -0.029 4.711 4.740 0.000 0.000 0.179 180 N C 1.937 177.345 175.510 -0.170 0.000 1.016 180 N CA 0.685 53.679 53.050 -0.093 0.000 0.871 180 N CB -0.234 38.230 38.487 -0.039 0.000 0.987 180 N HN 0.325 nan 8.380 nan 0.000 0.431 181 E N 1.533 121.547 120.200 -0.310 0.000 2.077 181 E HA -0.026 4.324 4.350 0.000 0.000 0.193 181 E C 1.741 178.049 176.600 -0.487 0.000 0.989 181 E CA 1.267 57.424 56.400 -0.406 0.000 0.800 181 E CB -0.247 29.092 29.700 -0.601 0.000 0.746 181 E HN 0.316 nan 8.360 nan 0.000 0.452 182 A N 0.478 123.021 122.820 -0.461 0.000 1.897 182 A HA 0.109 4.429 4.320 0.000 0.000 0.215 182 A C 2.363 179.852 177.584 -0.158 0.000 1.181 182 A CA 1.512 53.307 52.037 -0.404 0.000 0.620 182 A CB -0.815 18.242 19.000 0.096 0.000 0.821 182 A HN 0.329 nan 8.150 nan 0.000 0.443 183 A N -0.837 121.925 122.820 -0.096 0.000 2.186 183 A HA -0.113 4.207 4.320 0.000 0.000 0.219 183 A C 1.876 179.424 177.584 -0.061 0.000 1.159 183 A CA 1.750 53.759 52.037 -0.046 0.000 0.680 183 A CB -0.298 18.682 19.000 -0.032 0.000 0.787 183 A HN 0.427 nan 8.150 nan 0.000 0.467 184 K N -0.590 119.744 120.400 -0.109 0.000 2.478 184 K HA 0.480 4.800 4.320 0.000 0.000 0.205 184 K C -0.699 175.836 176.600 -0.108 0.000 1.033 184 K CA -0.080 56.151 56.287 -0.093 0.000 1.091 184 K CB 0.013 32.460 32.500 -0.088 0.000 0.844 184 K HN 0.440 nan 8.250 nan 0.000 0.507 185 L N -1.030 120.116 121.223 -0.129 0.000 2.397 185 L HA 0.532 4.872 4.340 0.000 0.000 0.251 185 L C -0.006 176.834 176.870 -0.051 0.000 1.064 185 L CA -1.410 53.362 54.840 -0.113 0.000 0.859 185 L CB 2.019 43.951 42.059 -0.212 0.000 1.468 185 L HN -0.016 nan 8.230 nan 0.000 0.411 186 G N -0.348 108.432 108.800 -0.033 0.000 2.371 186 G HA2 0.501 4.461 3.960 0.000 0.000 0.326 186 G HA3 0.501 4.461 3.960 0.000 0.000 0.326 186 G C 0.647 175.539 174.900 -0.012 0.000 1.127 186 G CA -0.489 44.590 45.100 -0.035 0.000 0.885 186 G HN 0.572 nan 8.290 nan 0.000 0.477 187 I N 1.756 122.279 120.570 -0.077 0.000 2.300 187 I HA -0.312 3.858 4.170 0.000 0.000 0.252 187 I C 2.976 179.046 176.117 -0.079 0.000 1.119 187 I CA 1.838 63.090 61.300 -0.080 0.000 1.384 187 I CB -0.147 37.674 38.000 -0.298 0.000 1.062 187 I HN 0.524 nan 8.210 nan 0.000 0.426 188 A N 0.167 122.949 122.820 -0.063 0.000 1.930 188 A HA -0.158 4.162 4.320 0.000 0.000 0.217 188 A C 2.298 179.869 177.584 -0.021 0.000 1.175 188 A CA 1.470 53.488 52.037 -0.031 0.000 0.627 188 A CB -0.325 18.668 19.000 -0.013 0.000 0.815 188 A HN 0.358 nan 8.150 nan 0.000 0.443 189 E N -0.936 119.263 120.200 -0.001 0.000 2.051 189 E HA -0.073 4.277 4.350 0.000 0.000 0.189 189 E C 1.810 178.456 176.600 0.077 0.000 0.979 189 E CA 0.610 57.021 56.400 0.018 0.000 0.803 189 E CB -0.585 29.117 29.700 0.002 0.000 0.761 189 E HN 0.547 nan 8.360 nan 0.000 0.451 190 F N 2.687 122.577 119.950 -0.100 0.000 2.069 190 F HA -0.226 4.301 4.527 0.000 0.000 0.298 190 F C 2.614 178.279 175.800 -0.225 0.000 1.113 190 F CA 1.602 59.526 58.000 -0.128 0.000 1.214 190 F CB -0.919 38.013 39.000 -0.114 0.000 0.978 190 F HN 0.007 nan 8.300 nan 0.000 0.474 191 S N 0.038 115.653 115.700 -0.141 0.000 2.359 191 S HA -0.298 4.172 4.470 0.000 0.000 0.224 191 S C 2.201 176.684 174.600 -0.195 0.000 1.035 191 S CA 1.511 59.467 58.200 -0.407 0.000 1.018 191 S CB -0.940 61.810 63.200 -0.750 0.000 0.876 191 S HN 0.533 nan 8.310 nan 0.000 0.448 192 K N 1.749 122.076 120.400 -0.122 0.000 2.063 192 K HA -0.187 4.133 4.320 0.000 0.000 0.208 192 K C 1.805 178.375 176.600 -0.050 0.000 1.048 192 K CA 1.777 57.997 56.287 -0.112 0.000 0.928 192 K CB -0.382 32.076 32.500 -0.070 0.000 0.713 192 K HN 0.378 nan 8.250 nan 0.000 0.442 193 N N 0.758 119.473 118.700 0.025 0.000 2.171 193 N HA -0.124 4.616 4.740 0.000 0.000 0.184 193 N C 1.806 177.261 175.510 -0.092 0.000 1.021 193 N CA 0.805 53.923 53.050 0.113 0.000 0.854 193 N CB -0.245 38.440 38.487 0.330 0.000 0.994 193 N HN 0.109 nan 8.380 nan 0.000 0.426 194 L N 1.556 122.650 121.223 -0.215 0.000 2.083 194 L HA -0.014 4.326 4.340 0.000 0.000 0.209 194 L C 2.082 178.897 176.870 -0.091 0.000 1.083 194 L CA 1.098 55.778 54.840 -0.268 0.000 0.752 194 L CB -0.605 41.300 42.059 -0.256 0.000 0.899 194 L HN 0.138 nan 8.230 nan 0.000 0.433 195 I N -1.296 119.233 120.570 -0.069 0.000 2.761 195 I HA -0.033 4.137 4.170 0.000 0.000 0.261 195 I C 1.334 177.435 176.117 -0.026 0.000 1.198 195 I CA 0.317 61.587 61.300 -0.049 0.000 1.482 195 I CB -0.683 37.258 38.000 -0.098 0.000 1.100 195 I HN 0.247 nan 8.210 nan 0.000 0.445 196 G N 1.324 110.130 108.800 0.010 0.000 2.420 196 G HA2 0.155 4.115 3.960 0.000 0.000 0.284 196 G HA3 0.155 4.115 3.960 0.000 0.000 0.284 196 G C 0.740 175.727 174.900 0.144 0.000 1.177 196 G CA -0.400 44.736 45.100 0.061 0.000 0.841 196 G HN 0.342 nan 8.290 nan 0.000 0.527 197 E N 1.871 122.150 120.200 0.131 0.000 2.495 197 E HA -0.093 4.257 4.350 0.000 0.000 0.204 197 E C 0.156 176.861 176.600 0.176 0.000 1.163 197 E CA 0.255 56.750 56.400 0.158 0.000 0.922 197 E CB 0.202 29.975 29.700 0.122 0.000 0.918 197 E HN 0.508 nan 8.360 nan 0.000 0.537 198 D N 0.818 121.359 120.400 0.235 0.000 2.084 198 D HA -0.143 4.497 4.640 0.000 0.000 0.196 198 D C 1.378 177.814 176.300 0.227 0.000 0.985 198 D CA 1.214 55.348 54.000 0.224 0.000 0.826 198 D CB -0.196 40.780 40.800 0.294 0.000 0.978 198 D HN 0.339 nan 8.370 nan 0.000 0.456 199 Y N 1.279 121.674 120.300 0.158 0.000 2.439 199 Y HA -0.043 4.507 4.550 0.000 0.000 0.292 199 Y C 2.632 178.619 175.900 0.145 0.000 1.130 199 Y CA 0.596 58.826 58.100 0.216 0.000 1.254 199 Y CB -0.752 37.895 38.460 0.312 0.000 1.000 199 Y HN -0.096 nan 8.280 nan 0.000 0.554 200 T N -0.046 114.675 114.554 0.277 0.000 2.788 200 T HA -0.165 4.185 4.350 0.000 0.000 0.268 200 T C 1.813 176.575 174.700 0.104 0.000 1.044 200 T CA 1.541 63.750 62.100 0.182 0.000 1.139 200 T CB -0.088 68.879 68.868 0.164 0.000 0.867 200 T HN 0.338 nan 8.240 nan 0.000 0.454 201 K N 0.609 121.055 120.400 0.077 0.000 2.062 201 K HA 0.020 4.340 4.320 0.000 0.000 0.205 201 K C 2.481 179.052 176.600 -0.049 0.000 1.051 201 K CA 0.674 56.972 56.287 0.018 0.000 0.941 201 K CB -0.019 32.489 32.500 0.013 0.000 0.719 201 K HN 0.033 nan 8.250 nan 0.000 0.440 202 K N 1.384 121.718 120.400 -0.110 0.000 2.002 202 K HA -0.069 4.251 4.320 0.000 0.000 0.209 202 K C 2.104 178.521 176.600 -0.305 0.000 1.048 202 K CA 1.270 57.382 56.287 -0.291 0.000 0.930 202 K CB -0.446 31.729 32.500 -0.543 0.000 0.714 202 K HN 0.176 nan 8.250 nan 0.000 0.438 203 I N 0.930 121.384 120.570 -0.192 0.000 2.208 203 I HA -0.280 3.890 4.170 0.000 0.000 0.245 203 I C 2.510 178.600 176.117 -0.045 0.000 1.097 203 I CA 1.265 62.508 61.300 -0.095 0.000 1.363 203 I CB -0.347 37.694 38.000 0.069 0.000 1.051 203 I HN 0.352 nan 8.210 nan 0.000 0.413 204 E N 1.262 121.453 120.200 -0.015 0.000 2.160 204 E HA -0.254 4.096 4.350 0.000 0.000 0.195 204 E C 2.115 178.706 176.600 -0.015 0.000 0.991 204 E CA 1.206 57.611 56.400 0.008 0.000 0.810 204 E CB 0.198 29.910 29.700 0.021 0.000 0.742 204 E HN 0.254 nan 8.360 nan 0.000 0.466 205 K N 0.543 120.908 120.400 -0.059 0.000 2.001 205 K HA -0.115 4.205 4.320 0.000 0.000 0.208 205 K C 2.006 178.570 176.600 -0.061 0.000 1.048 205 K CA 1.253 57.500 56.287 -0.066 0.000 0.932 205 K CB -0.205 32.232 32.500 -0.105 0.000 0.715 205 K HN 0.263 nan 8.250 nan 0.000 0.437 206 E N 0.147 120.292 120.200 -0.092 0.000 2.150 206 E HA -0.082 4.268 4.350 0.000 0.000 0.193 206 E C 1.970 178.562 176.600 -0.014 0.000 0.985 206 E CA 1.000 57.362 56.400 -0.065 0.000 0.814 206 E CB -0.369 29.274 29.700 -0.095 0.000 0.752 206 E HN 0.242 nan 8.360 nan 0.000 0.466 207 T N 2.106 116.661 114.554 0.001 0.000 2.812 207 T HA -0.106 4.244 4.350 0.000 0.000 0.264 207 T C 1.769 176.510 174.700 0.068 0.000 1.042 207 T CA 1.532 63.658 62.100 0.043 0.000 1.140 207 T CB -0.098 68.803 68.868 0.054 0.000 0.870 207 T HN 0.322 nan 8.240 nan 0.000 0.445 208 K N 1.576 122.008 120.400 0.053 0.000 2.442 208 K HA -0.097 4.223 4.320 0.000 0.000 0.200 208 K C 1.800 178.426 176.600 0.043 0.000 1.045 208 K CA 1.247 57.570 56.287 0.061 0.000 0.937 208 K CB -0.188 32.334 32.500 0.036 0.000 0.757 208 K HN 0.186 nan 8.250 nan 0.000 0.474 209 N N 0.773 119.492 118.700 0.032 0.000 2.250 209 N HA 0.007 4.747 4.740 0.000 0.000 0.181 209 N C 1.695 177.224 175.510 0.031 0.000 1.017 209 N CA 1.084 54.145 53.050 0.019 0.000 0.866 209 N CB 0.049 38.543 38.487 0.011 0.000 0.985 209 N HN 0.311 nan 8.380 nan 0.000 0.429 210 I N -1.337 119.273 120.570 0.067 0.000 2.556 210 I HA 0.022 4.192 4.170 0.000 0.000 0.251 210 I C -0.432 175.794 176.117 0.182 0.000 1.105 210 I CA 0.449 61.810 61.300 0.101 0.000 1.436 210 I CB 0.478 38.545 38.000 0.112 0.000 1.139 210 I HN -0.102 nan 8.210 nan 0.000 0.438 211 F N 2.147 122.108 119.950 0.018 0.000 2.770 211 F HA 0.247 4.774 4.527 0.000 0.000 0.334 211 F C -2.737 173.080 175.800 0.029 0.000 1.116 211 F CA -2.728 55.287 58.000 0.025 0.000 1.152 211 F CB 0.784 39.802 39.000 0.029 0.000 1.418 211 F HN -0.216 nan 8.300 nan 0.000 0.618 212 P HA 0.061 nan 4.420 nan 0.000 0.256 212 P C -0.425 177.023 177.300 0.248 0.000 1.173 212 P CA 0.578 63.853 63.100 0.292 0.000 0.768 212 P CB 0.586 32.418 31.700 0.220 0.000 0.758 213 L N 3.227 124.535 121.223 0.141 0.000 2.397 213 L HA 0.525 4.865 4.340 0.000 0.000 0.266 213 L C 1.081 178.009 176.870 0.097 0.000 1.040 213 L CA -0.783 54.113 54.840 0.094 0.000 0.800 213 L CB 0.991 43.097 42.059 0.080 0.000 1.324 213 L HN 0.454 nan 8.230 nan 0.000 0.469 214 Q N -0.991 118.872 119.800 0.106 0.000 2.687 214 Q HA 0.345 4.685 4.340 0.000 0.000 0.305 214 Q C -1.174 174.872 176.000 0.076 0.000 1.006 214 Q CA -1.028 54.822 55.803 0.079 0.000 0.763 214 Q CB 1.212 29.988 28.738 0.064 0.000 1.506 214 Q HN 0.469 nan 8.270 nan 0.000 0.459 215 N N 0.632 119.330 118.700 -0.004 0.000 2.777 215 N HA -0.182 4.558 4.740 0.000 0.000 0.301 215 N C -1.090 174.443 175.510 0.038 0.000 1.107 215 N CA 1.105 54.112 53.050 -0.072 0.000 0.790 215 N CB -0.920 37.389 38.487 -0.296 0.000 0.980 215 N HN 0.496 nan 8.380 nan 0.000 0.584 216 I N 1.014 121.631 120.570 0.078 0.000 2.437 216 I HA 0.351 4.521 4.170 0.000 0.000 0.298 216 I C 0.663 176.854 176.117 0.124 0.000 0.984 216 I CA -0.256 61.125 61.300 0.135 0.000 1.214 216 I CB 1.743 39.824 38.000 0.135 0.000 1.365 216 I HN 0.156 nan 8.210 nan 0.000 0.469 217 T N 5.294 119.939 114.554 0.151 0.000 2.843 217 T HA 0.520 4.870 4.350 0.000 0.000 0.302 217 T C -0.315 174.491 174.700 0.176 0.000 1.232 217 T CA -0.531 61.659 62.100 0.150 0.000 1.009 217 T CB 1.909 70.828 68.868 0.085 0.000 1.254 217 T HN 0.317 nan 8.240 nan 0.000 0.504 218 I N 1.900 122.580 120.570 0.184 0.000 2.523 218 I HA 0.350 4.520 4.170 0.000 0.000 0.281 218 I C 1.852 178.072 176.117 0.172 0.000 1.126 218 I CA -0.657 60.746 61.300 0.173 0.000 1.187 218 I CB 0.275 38.356 38.000 0.135 0.000 1.478 218 I HN 0.603 nan 8.210 nan 0.000 0.522 219 R N 2.950 123.551 120.500 0.168 0.000 2.159 219 R HA -0.182 4.158 4.340 0.000 0.000 0.252 219 R C 0.712 177.056 176.300 0.074 0.000 1.144 219 R CA 1.876 58.048 56.100 0.121 0.000 0.961 219 R CB 0.222 30.588 30.300 0.110 0.000 0.877 219 R HN 0.548 nan 8.270 nan 0.000 0.444 220 K N -1.351 119.112 120.400 0.105 0.000 2.575 220 K HA 0.303 4.623 4.320 0.000 0.000 0.279 220 K C -1.976 174.733 176.600 0.181 0.000 0.969 220 K CA -0.659 55.641 56.287 0.021 0.000 0.868 220 K CB 2.300 34.620 32.500 -0.299 0.000 1.457 220 K HN -0.082 nan 8.250 nan 0.000 0.426 221 V N 2.860 122.833 119.914 0.098 0.000 2.668 221 V HA 0.437 4.557 4.120 0.000 0.000 0.304 221 V C -1.196 174.904 176.094 0.010 0.000 1.071 221 V CA -0.876 61.492 62.300 0.114 0.000 0.894 221 V CB 1.914 33.796 31.823 0.098 0.000 1.008 221 V HN 0.686 nan 8.190 nan 0.000 0.425 222 K N 3.001 123.416 120.400 0.025 0.000 2.324 222 K HA 0.646 4.966 4.320 0.000 0.000 0.253 222 K C -1.001 175.531 176.600 -0.113 0.000 0.932 222 K CA -0.870 55.349 56.287 -0.113 0.000 0.799 222 K CB 2.795 35.258 32.500 -0.062 0.000 1.154 222 K HN 0.408 nan 8.250 nan 0.000 0.425 223 V N 5.702 125.472 119.914 -0.240 0.000 2.381 223 V HA 0.004 4.124 4.120 0.000 0.000 0.257 223 V C 1.436 177.453 176.094 -0.128 0.000 1.057 223 V CA 0.227 62.440 62.300 -0.145 0.000 1.013 223 V CB -0.195 31.541 31.823 -0.144 0.000 1.069 223 V HN 0.778 nan 8.190 nan 0.000 0.484 224 L N 3.929 125.108 121.223 -0.074 0.000 1.988 224 L HA 0.041 4.381 4.340 0.000 0.000 0.207 224 L C 0.888 177.720 176.870 -0.062 0.000 1.071 224 L CA 1.418 56.225 54.840 -0.054 0.000 0.744 224 L CB -0.022 42.022 42.059 -0.025 0.000 0.893 224 L HN 0.506 nan 8.230 nan 0.000 0.433 225 K N -0.035 120.311 120.400 -0.090 0.000 2.656 225 K HA 0.259 4.579 4.320 0.000 0.000 0.253 225 K C -1.145 175.330 176.600 -0.208 0.000 1.002 225 K CA -0.390 55.834 56.287 -0.104 0.000 0.880 225 K CB 1.659 34.127 32.500 -0.053 0.000 1.232 225 K HN 0.066 nan 8.250 nan 0.000 0.456 226 R N 1.999 122.312 120.500 -0.312 0.000 2.247 226 R HA 0.395 4.735 4.340 0.000 0.000 0.329 226 R C -2.647 173.511 176.300 -0.236 0.000 1.014 226 R CA -1.806 53.927 56.100 -0.611 0.000 0.907 226 R CB 0.156 29.843 30.300 -1.022 0.000 1.146 226 R HN 0.103 nan 8.270 nan 0.000 0.499 227 P HA -0.084 nan 4.420 nan 0.000 0.267 227 P C -0.659 176.697 177.300 0.092 0.000 1.201 227 P CA -0.074 63.050 63.100 0.039 0.000 0.775 227 P CB 0.610 32.362 31.700 0.087 0.000 0.854 228 K N 2.616 123.055 120.400 0.066 0.000 3.135 228 K HA 0.214 4.534 4.320 0.000 0.000 0.210 228 K C 0.235 176.873 176.600 0.063 0.000 1.176 228 K CA -0.244 56.087 56.287 0.074 0.000 1.064 228 K CB -0.355 32.170 32.500 0.042 0.000 1.009 228 K HN 0.356 nan 8.250 nan 0.000 0.472 229 L N 0.000 121.267 121.223 0.073 0.000 2.949 229 L HA 0.000 4.340 4.340 0.000 0.000 0.249 229 L CA 0.000 54.873 54.840 0.055 0.000 0.813 229 L CB 0.000 42.095 42.059 0.060 0.000 0.961 229 L HN 0.000 nan 8.230 nan 0.000 0.502