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 3kda_1_A DATA FIRST_RESID 25 DATA SEQUENCE AEEFPVPNGF ESAYREVDGV KLHYVKGGQG PLVMLVHGFG QTWYEWHQLM DATA SEQUENCE PELAKRFTVI APDLPGLGQS EPPKTGYSGE QVAVYLHKLA RQFSPDRPFD DATA SEQUENCE LVAHDIGIWN TYPMVVKNQA DIARLVYMEA PIPDARIYRF PAFTAQGESL DATA SEQUENCE VWHFSFFAAD DRLAETLIAG KERFFLEHFI KSHASNTEVF SERLLDLYAR DATA SEQUENCE SYAKPHSLNA SFEYYRALNE SVRQNAELAK TRLQMPTMTL AGGGAGGMGT DATA SEQUENCE FQLEQMKAYA EDVEGHVLPG cGHWLPEEcA APMNRLVIDF LSRGRHHH 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.579 177.584 -0.008 0.000 1.274 25 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 25 A CB 0.000 18.980 19.000 -0.033 0.000 0.831 26 E N 0.104 120.291 120.200 -0.022 0.000 2.272 26 E HA 0.346 4.790 4.350 0.157 0.000 0.269 26 E C -0.067 176.486 176.600 -0.079 0.000 0.877 26 E CA -0.527 55.871 56.400 -0.003 0.000 0.755 26 E CB 1.897 31.635 29.700 0.063 0.000 1.192 26 E HN 0.716 nan 8.360 nan 0.000 0.422 27 E N 1.173 121.321 120.200 -0.087 0.000 2.204 27 E HA -0.016 4.428 4.350 0.157 0.000 0.194 27 E C -0.249 175.827 176.600 -0.872 0.000 0.989 27 E CA 1.010 57.161 56.400 -0.416 0.000 0.824 27 E CB 0.212 29.706 29.700 -0.342 0.000 0.756 27 E HN 0.247 nan 8.360 nan 0.000 0.477 28 F N -0.568 119.308 119.950 -0.124 0.000 2.588 28 F HA 0.331 4.949 4.527 0.152 0.000 0.310 28 F C -2.427 173.314 175.800 -0.099 0.000 1.082 28 F CA -3.103 54.640 58.000 -0.429 0.000 0.929 28 F CB 1.322 39.781 39.000 -0.901 0.000 1.254 28 F HN -0.304 nan 8.300 nan 0.000 0.455 29 P HA 0.148 nan 4.420 nan 0.000 0.271 29 P C -0.676 176.859 177.300 0.392 0.000 1.226 29 P CA -0.104 63.069 63.100 0.122 0.000 0.765 29 P CB 0.614 32.338 31.700 0.041 0.000 0.835 30 V N 6.916 127.027 119.914 0.328 0.000 2.530 30 V HA 0.190 4.404 4.120 0.157 0.000 0.282 30 V C -1.722 174.515 176.094 0.240 0.000 1.048 30 V CA -1.378 61.107 62.300 0.308 0.000 0.997 30 V CB 0.324 32.222 31.823 0.126 0.000 0.987 30 V HN 0.552 nan 8.190 nan 0.000 0.477 31 P HA 0.108 nan 4.420 nan 0.000 0.269 31 P C -0.259 177.186 177.300 0.241 0.000 1.215 31 P CA -0.385 62.817 63.100 0.171 0.000 0.780 31 P CB 0.313 32.012 31.700 -0.002 0.000 0.898 32 N N 1.115 119.939 118.700 0.208 0.000 2.412 32 N HA 0.218 5.052 4.740 0.157 0.000 0.254 32 N C 1.323 176.990 175.510 0.263 0.000 1.232 32 N CA 1.846 55.010 53.050 0.190 0.000 0.880 32 N CB -0.225 38.342 38.487 0.133 0.000 1.076 32 N HN 0.697 nan 8.380 nan 0.000 0.458 33 G N 1.086 109.989 108.800 0.172 0.000 2.176 33 G HA2 -0.255 3.799 3.960 0.157 0.000 0.253 33 G HA3 -0.255 3.799 3.960 0.157 0.000 0.253 33 G C -0.171 174.710 174.900 -0.032 0.000 0.979 33 G CA 0.091 45.236 45.100 0.074 0.000 0.641 33 G HN 0.475 nan 8.290 nan 0.000 0.530 34 F N 0.907 120.861 119.950 0.006 0.000 2.523 34 F HA 0.707 5.328 4.527 0.156 0.000 0.329 34 F C 0.574 176.338 175.800 -0.060 0.000 1.061 34 F CA -0.851 57.131 58.000 -0.031 0.000 0.967 34 F CB 1.510 40.492 39.000 -0.029 0.000 1.218 34 F HN 0.023 nan 8.300 nan 0.000 0.480 35 E N 0.154 120.387 120.200 0.055 0.000 2.266 35 E HA 0.347 4.791 4.350 0.157 0.000 0.268 35 E C -1.312 175.197 176.600 -0.150 0.000 0.879 35 E CA -0.876 55.505 56.400 -0.031 0.000 0.762 35 E CB 2.279 31.953 29.700 -0.042 0.000 1.199 35 E HN 0.414 nan 8.360 nan 0.000 0.422 36 S N 1.498 117.091 115.700 -0.178 0.000 2.499 36 S HA 0.724 5.288 4.470 0.157 0.000 0.279 36 S C -0.695 173.690 174.600 -0.357 0.000 1.219 36 S CA -0.116 57.898 58.200 -0.309 0.000 1.062 36 S CB 0.661 63.805 63.200 -0.094 0.000 0.978 36 S HN 0.597 nan 8.310 nan 0.000 0.489 37 A N 3.790 126.149 122.820 -0.769 0.000 2.557 37 A HA 0.818 5.232 4.320 0.157 0.000 0.292 37 A C -2.192 174.766 177.584 -1.044 0.000 1.139 37 A CA -0.698 50.940 52.037 -0.665 0.000 0.665 37 A CB 0.819 19.534 19.000 -0.475 0.000 1.285 37 A HN 0.803 nan 8.150 nan 0.000 0.433 38 Y N -0.325 119.836 120.300 -0.231 0.000 2.524 38 Y HA 0.775 5.418 4.550 0.155 0.000 0.347 38 Y C 0.190 176.252 175.900 0.271 0.000 1.005 38 Y CA -0.759 57.368 58.100 0.044 0.000 1.025 38 Y CB 2.054 40.556 38.460 0.071 0.000 1.275 38 Y HN 0.602 nan 8.280 nan 0.000 0.460 39 R N 1.171 121.974 120.500 0.505 0.000 2.673 39 R HA 0.339 4.773 4.340 0.157 0.000 0.281 39 R C -1.195 175.250 176.300 0.241 0.000 0.991 39 R CA -1.032 55.273 56.100 0.342 0.000 0.896 39 R CB 2.260 32.749 30.300 0.315 0.000 1.201 39 R HN 0.681 nan 8.270 nan 0.000 0.457 40 E N 1.780 122.074 120.200 0.157 0.000 2.289 40 E HA 0.268 4.712 4.350 0.157 0.000 0.278 40 E C -0.446 176.223 176.600 0.115 0.000 1.032 40 E CA -0.348 56.125 56.400 0.123 0.000 0.854 40 E CB 1.601 31.351 29.700 0.083 0.000 1.046 40 E HN 0.157 nan 8.360 nan 0.000 0.409 41 V N 3.352 123.357 119.914 0.151 0.000 2.482 41 V HA 0.066 4.280 4.120 0.157 0.000 0.295 41 V C -0.473 175.765 176.094 0.239 0.000 1.026 41 V CA -0.878 61.526 62.300 0.175 0.000 0.856 41 V CB 1.515 33.479 31.823 0.235 0.000 1.001 41 V HN 0.649 nan 8.190 nan 0.000 0.424 42 D N 4.220 124.705 120.400 0.142 0.000 2.701 42 D HA -0.189 4.545 4.640 0.157 0.000 0.235 42 D C 1.367 177.772 176.300 0.174 0.000 1.155 42 D CA 1.957 56.035 54.000 0.130 0.000 0.649 42 D CB -1.040 39.804 40.800 0.073 0.000 1.050 42 D HN 1.483 nan 8.370 nan 0.000 0.425 43 G N -2.337 106.537 108.800 0.123 0.000 2.162 43 G HA2 -0.279 3.775 3.960 0.157 0.000 0.260 43 G HA3 -0.279 3.775 3.960 0.157 0.000 0.260 43 G C 0.302 175.252 174.900 0.084 0.000 0.976 43 G CA 0.290 45.444 45.100 0.090 0.000 0.655 43 G HN 0.654 nan 8.290 nan 0.000 0.533 44 V N 0.729 120.708 119.914 0.109 0.000 2.448 44 V HA 0.476 4.690 4.120 0.157 0.000 0.295 44 V C 0.532 176.658 176.094 0.053 0.000 1.025 44 V CA -0.873 61.438 62.300 0.018 0.000 0.859 44 V CB 1.836 33.553 31.823 -0.176 0.000 0.988 44 V HN 0.325 nan 8.190 nan 0.000 0.431 45 K N 5.757 126.191 120.400 0.057 0.000 2.292 45 K HA 0.469 4.883 4.320 0.157 0.000 0.290 45 K C -0.967 175.762 176.600 0.214 0.000 1.083 45 K CA -0.325 56.042 56.287 0.134 0.000 0.918 45 K CB 0.250 32.800 32.500 0.084 0.000 1.089 45 K HN 0.595 nan 8.250 nan 0.000 0.473 46 L N 4.511 125.896 121.223 0.270 0.000 2.307 46 L HA 0.295 4.729 4.340 0.157 0.000 0.282 46 L C 0.490 177.588 176.870 0.381 0.000 1.051 46 L CA -0.891 54.128 54.840 0.298 0.000 0.804 46 L CB 1.170 43.377 42.059 0.247 0.000 1.197 46 L HN 0.630 nan 8.230 nan 0.000 0.431 47 H N 3.557 122.735 119.070 0.179 0.000 2.487 47 H HA 0.419 5.072 4.556 0.161 0.000 0.333 47 H C -1.498 173.798 175.328 -0.053 0.000 1.114 47 H CA -0.397 55.521 56.048 -0.217 0.000 1.310 47 H CB 1.393 31.040 29.762 -0.190 0.000 1.462 47 H HN 0.586 nan 8.280 nan 0.000 0.516 48 Y N 0.792 120.492 120.300 -1.000 0.000 2.638 48 Y HA 0.506 5.149 4.550 0.156 0.000 0.335 48 Y C -2.078 173.256 175.900 -0.944 0.000 1.155 48 Y CA -1.133 56.501 58.100 -0.777 0.000 1.046 48 Y CB 0.658 38.895 38.460 -0.371 0.000 1.303 48 Y HN 0.224 nan 8.280 nan 0.000 0.460 49 V N 2.193 121.769 119.914 -0.563 0.000 2.540 49 V HA 0.588 4.802 4.120 0.157 0.000 0.302 49 V C -0.708 175.366 176.094 -0.032 0.000 1.035 49 V CA -0.836 61.156 62.300 -0.514 0.000 0.873 49 V CB 1.523 32.716 31.823 -1.051 0.000 0.992 49 V HN 0.797 nan 8.190 nan 0.000 0.428 50 K N 2.757 123.206 120.400 0.080 0.000 2.464 50 K HA 0.842 5.256 4.320 0.157 0.000 0.253 50 K C -0.493 176.028 176.600 -0.132 0.000 0.933 50 K CA -0.279 56.036 56.287 0.047 0.000 0.801 50 K CB 2.445 34.896 32.500 -0.082 0.000 1.271 50 K HN 0.951 nan 8.250 nan 0.000 0.430 51 G N 0.672 109.186 108.800 -0.477 0.000 2.576 51 G HA2 0.641 4.695 3.960 0.157 0.000 0.290 51 G HA3 0.641 4.695 3.960 0.157 0.000 0.290 51 G C -0.489 174.017 174.900 -0.656 0.000 1.442 51 G CA -0.192 44.288 45.100 -1.033 0.000 0.792 51 G HN 1.056 nan 8.290 nan 0.000 0.491 52 G N -0.926 107.572 108.800 -0.504 0.000 2.631 52 G HA2 0.501 4.555 3.960 0.157 0.000 0.504 52 G HA3 0.501 4.555 3.960 0.157 0.000 0.504 52 G C -0.473 174.309 174.900 -0.197 0.000 1.306 52 G CA 0.621 45.564 45.100 -0.263 0.000 0.897 52 G HN 1.919 nan 8.290 nan 0.000 0.520 53 Q N -0.962 118.732 119.800 -0.178 0.000 2.462 53 Q HA 0.760 5.194 4.340 0.157 0.000 0.285 53 Q C 0.206 176.118 176.000 -0.147 0.000 1.035 53 Q CA -0.110 55.578 55.803 -0.191 0.000 0.799 53 Q CB 2.032 30.590 28.738 -0.299 0.000 1.452 53 Q HN 2.849 nan 8.270 nan 0.000 0.404 54 G N 0.322 109.081 108.800 -0.069 0.000 2.409 54 G HA2 -0.018 4.037 3.960 0.157 0.000 0.421 54 G HA3 -0.018 4.037 3.960 0.157 0.000 0.421 54 G C -2.959 171.994 174.900 0.088 0.000 1.259 54 G CA -0.664 44.445 45.100 0.014 0.000 1.011 54 G HN 0.608 nan 8.290 nan 0.000 0.497 55 P HA 0.402 nan 4.420 nan 0.000 0.268 55 P C 0.036 177.520 177.300 0.306 0.000 1.208 55 P CA -0.340 62.903 63.100 0.239 0.000 0.777 55 P CB 0.539 32.429 31.700 0.317 0.000 0.875 56 L N 3.806 125.162 121.223 0.221 0.000 2.349 56 L HA 0.299 4.733 4.340 0.157 0.000 0.275 56 L C -0.859 176.092 176.870 0.135 0.000 1.115 56 L CA 0.003 54.932 54.840 0.149 0.000 0.820 56 L CB 0.718 42.831 42.059 0.090 0.000 1.135 56 L HN 0.049 nan 8.230 nan 0.000 0.445 57 V N 6.554 126.482 119.914 0.023 0.000 2.444 57 V HA 0.416 4.630 4.120 0.157 0.000 0.294 57 V C -0.038 176.004 176.094 -0.086 0.000 1.022 57 V CA -0.531 61.724 62.300 -0.074 0.000 0.850 57 V CB 1.446 33.100 31.823 -0.281 0.000 0.992 57 V HN 0.889 nan 8.190 nan 0.000 0.426 58 M N 6.345 125.917 119.600 -0.045 0.000 2.238 58 M HA 0.619 5.193 4.480 0.157 0.000 0.350 58 M C -1.620 174.580 176.300 -0.166 0.000 1.138 58 M CA -0.363 54.875 55.300 -0.103 0.000 1.040 58 M CB 0.979 33.532 32.600 -0.080 0.000 1.639 58 M HN 0.547 nan 8.290 nan 0.000 0.451 59 L N 6.088 127.135 121.223 -0.293 0.000 2.305 59 L HA 0.618 5.052 4.340 0.157 0.000 0.284 59 L C -1.123 175.568 176.870 -0.299 0.000 1.013 59 L CA -0.996 53.447 54.840 -0.661 0.000 0.819 59 L CB 1.639 42.927 42.059 -1.285 0.000 1.227 59 L HN 0.447 nan 8.230 nan 0.000 0.417 60 V N 1.967 121.869 119.914 -0.019 0.000 2.407 60 V HA 0.260 4.474 4.120 0.157 0.000 0.291 60 V C -0.065 176.363 176.094 0.557 0.000 1.018 60 V CA -0.807 61.653 62.300 0.268 0.000 0.842 60 V CB 1.143 33.045 31.823 0.133 0.000 0.996 60 V HN 0.847 nan 8.190 nan 0.000 0.426 61 H N 2.917 122.339 119.070 0.586 0.000 2.548 61 H HA 0.821 5.468 4.556 0.153 0.000 0.366 61 H C 0.447 175.804 175.328 0.047 0.000 1.433 61 H CA 0.284 56.520 56.048 0.314 0.000 1.443 61 H CB 0.993 30.837 29.762 0.138 0.000 1.594 61 H HN 0.694 nan 8.280 nan 0.000 0.608 62 G N -0.861 107.943 108.800 0.006 0.000 3.262 62 G HA2 0.317 4.371 3.960 0.157 0.000 0.229 62 G HA3 0.317 4.371 3.960 0.157 0.000 0.229 62 G C -1.302 173.610 174.900 0.021 0.000 1.280 62 G CA -1.000 44.001 45.100 -0.165 0.000 0.951 62 G HN 0.666 nan 8.290 nan 0.000 0.589 63 F N 0.851 120.719 119.950 -0.137 0.000 2.563 63 F HA 0.410 5.029 4.527 0.153 0.000 0.363 63 F C 1.390 177.165 175.800 -0.043 0.000 1.123 63 F CA 1.505 59.477 58.000 -0.046 0.000 1.307 63 F CB 0.919 39.955 39.000 0.059 0.000 1.115 63 F HN 1.211 nan 8.300 nan 0.000 0.592 64 G N 3.368 111.312 108.800 -1.427 0.000 2.205 64 G HA2 -0.242 3.812 3.960 0.157 0.000 0.261 64 G HA3 -0.242 3.812 3.960 0.157 0.000 0.261 64 G C 0.024 174.397 174.900 -0.877 0.000 0.980 64 G CA 0.462 44.748 45.100 -1.358 0.000 0.632 64 G HN 0.775 nan 8.290 nan 0.000 0.533 65 Q N -1.169 118.270 119.800 -0.602 0.000 2.991 65 Q HA 0.759 5.193 4.340 0.157 0.000 0.322 65 Q C 0.108 175.791 176.000 -0.529 0.000 0.978 65 Q CA -0.329 55.072 55.803 -0.670 0.000 0.787 65 Q CB 1.918 30.243 28.738 -0.688 0.000 1.492 65 Q HN 0.635 nan 8.270 nan 0.000 0.498 66 T N -3.917 110.217 114.554 -0.701 0.000 2.647 66 T HA 0.222 4.666 4.350 0.157 0.000 0.295 66 T C 0.492 174.767 174.700 -0.710 0.000 1.126 66 T CA -0.743 60.742 62.100 -1.025 0.000 1.040 66 T CB -0.031 68.487 68.868 -0.584 0.000 1.472 66 T HN 0.939 nan 8.240 nan 0.000 0.500 67 W N 0.029 121.178 121.300 -0.252 0.000 2.313 67 W HA -0.253 4.497 4.660 0.149 0.000 0.293 67 W C 1.323 177.897 176.519 0.091 0.000 1.216 67 W CA 1.323 58.746 57.345 0.130 0.000 1.223 67 W CB -1.225 28.325 29.460 0.150 0.000 1.138 67 W HN 0.713 nan 8.180 nan 0.000 0.535 68 Y N 3.765 123.142 120.300 -1.538 0.000 2.403 68 Y HA -0.235 4.410 4.550 0.158 0.000 0.291 68 Y C 2.659 178.231 175.900 -0.547 0.000 1.143 68 Y CA 2.483 59.627 58.100 -1.593 0.000 1.257 68 Y CB -0.639 36.620 38.460 -2.002 0.000 0.984 68 Y HN 0.323 nan 8.280 nan 0.000 0.550 69 E N -1.851 118.077 120.200 -0.453 0.000 2.265 69 E HA -0.243 4.201 4.350 0.157 0.000 0.196 69 E C 1.130 177.378 176.600 -0.586 0.000 0.996 69 E CA 1.477 57.586 56.400 -0.486 0.000 0.832 69 E CB -0.884 28.464 29.700 -0.586 0.000 0.756 69 E HN 0.631 nan 8.360 nan 0.000 0.491 70 W N 1.743 122.962 121.300 -0.135 0.000 3.353 70 W HA 0.113 4.865 4.660 0.154 0.000 0.304 70 W C 1.970 178.380 176.519 -0.181 0.000 1.273 70 W CA -0.041 57.242 57.345 -0.104 0.000 1.773 70 W CB -0.030 29.453 29.460 0.037 0.000 1.095 70 W HN 0.284 nan 8.180 nan 0.000 0.676 71 H N -0.190 118.745 119.070 -0.225 0.000 2.491 71 H HA -0.056 4.595 4.556 0.157 0.000 0.290 71 H C 1.204 176.423 175.328 -0.182 0.000 1.050 71 H CA 1.296 57.200 56.048 -0.240 0.000 1.309 71 H CB -0.272 29.137 29.762 -0.588 0.000 1.392 71 H HN 0.317 nan 8.280 nan 0.000 0.554 72 Q N 0.114 119.500 119.800 -0.690 0.000 2.163 72 Q HA 0.020 4.454 4.340 0.157 0.000 0.198 72 Q C 2.420 178.324 176.000 -0.161 0.000 0.954 72 Q CA 0.664 56.208 55.803 -0.432 0.000 0.851 72 Q CB 0.207 28.655 28.738 -0.483 0.000 0.928 72 Q HN 0.304 nan 8.270 nan 0.000 0.459 73 L N 0.362 121.539 121.223 -0.077 0.000 2.109 73 L HA -0.075 4.359 4.340 0.157 0.000 0.207 73 L C 2.028 178.927 176.870 0.048 0.000 1.086 73 L CA 1.491 56.348 54.840 0.027 0.000 0.760 73 L CB -0.216 41.922 42.059 0.132 0.000 0.910 73 L HN 0.173 nan 8.230 nan 0.000 0.437 74 M N -0.211 119.406 119.600 0.027 0.000 2.073 74 M HA -0.169 4.405 4.480 0.157 0.000 0.258 74 M C -0.274 176.139 176.300 0.189 0.000 1.070 74 M CA 2.462 57.781 55.300 0.031 0.000 1.103 74 M CB -1.492 30.938 32.600 -0.283 0.000 1.321 74 M HN 0.164 nan 8.290 nan 0.000 0.405 75 P HA -0.147 nan 4.420 nan 0.000 0.217 75 P C 0.705 178.129 177.300 0.206 0.000 1.150 75 P CA 1.279 64.542 63.100 0.271 0.000 0.832 75 P CB -0.184 31.612 31.700 0.159 0.000 0.787 76 E N -0.692 119.587 120.200 0.132 0.000 2.046 76 E HA -0.131 4.313 4.350 0.157 0.000 0.190 76 E C 1.896 178.579 176.600 0.138 0.000 0.982 76 E CA 0.695 57.159 56.400 0.107 0.000 0.800 76 E CB -0.847 28.892 29.700 0.064 0.000 0.756 76 E HN 0.109 nan 8.360 nan 0.000 0.449 77 L N 1.174 122.492 121.223 0.158 0.000 2.131 77 L HA -0.053 4.381 4.340 0.157 0.000 0.210 77 L C 2.175 179.215 176.870 0.282 0.000 1.092 77 L CA 1.501 56.466 54.840 0.209 0.000 0.759 77 L CB -0.467 41.669 42.059 0.127 0.000 0.903 77 L HN 0.048 nan 8.230 nan 0.000 0.435 78 A N -1.256 121.720 122.820 0.260 0.000 2.172 78 A HA -0.161 4.253 4.320 0.157 0.000 0.216 78 A C 2.167 179.821 177.584 0.115 0.000 1.154 78 A CA 1.131 53.283 52.037 0.193 0.000 0.701 78 A CB -0.520 18.596 19.000 0.195 0.000 0.789 78 A HN 0.483 nan 8.150 nan 0.000 0.465 79 K N -0.804 119.676 120.400 0.135 0.000 2.365 79 K HA -0.013 4.402 4.320 0.157 0.000 0.199 79 K C 1.561 178.234 176.600 0.122 0.000 1.045 79 K CA 1.016 57.370 56.287 0.110 0.000 0.962 79 K CB 0.026 32.583 32.500 0.095 0.000 0.759 79 K HN 0.440 nan 8.250 nan 0.000 0.469 80 R N -1.414 119.124 120.500 0.063 0.000 2.513 80 R HA 0.216 4.650 4.340 0.157 0.000 0.245 80 R C -0.380 175.650 176.300 -0.451 0.000 0.908 80 R CA -0.064 55.934 56.100 -0.170 0.000 1.023 80 R CB 0.763 30.821 30.300 -0.405 0.000 1.338 80 R HN -0.065 nan 8.270 nan 0.000 0.575 81 F N -0.393 119.597 119.950 0.067 0.000 2.613 81 F HA 0.342 4.963 4.527 0.157 0.000 0.314 81 F C 0.103 175.894 175.800 -0.015 0.000 1.075 81 F CA -1.027 56.997 58.000 0.039 0.000 0.945 81 F CB 1.806 40.822 39.000 0.027 0.000 1.310 81 F HN -0.353 nan 8.300 nan 0.000 0.467 82 T N 2.320 116.977 114.554 0.173 0.000 2.794 82 T HA 0.503 4.947 4.350 0.157 0.000 0.296 82 T C -0.486 174.244 174.700 0.050 0.000 0.949 82 T CA -0.336 61.786 62.100 0.036 0.000 1.101 82 T CB 0.643 69.507 68.868 -0.007 0.000 0.905 82 T HN 0.276 nan 8.240 nan 0.000 0.516 83 V N 5.250 125.173 119.914 0.016 0.000 2.448 83 V HA 0.552 4.766 4.120 0.157 0.000 0.295 83 V C -0.164 175.935 176.094 0.008 0.000 1.025 83 V CA -0.879 61.455 62.300 0.056 0.000 0.859 83 V CB 1.702 33.657 31.823 0.220 0.000 0.988 83 V HN 0.820 nan 8.190 nan 0.000 0.431 84 I N 3.883 124.401 120.570 -0.086 0.000 2.466 84 I HA 0.821 5.085 4.170 0.157 0.000 0.289 84 I C -0.168 175.902 176.117 -0.078 0.000 1.026 84 I CA -0.620 60.592 61.300 -0.148 0.000 1.078 84 I CB 1.635 39.394 38.000 -0.401 0.000 1.249 84 I HN 0.705 nan 8.210 nan 0.000 0.429 85 A N 9.387 132.216 122.820 0.015 0.000 2.431 85 A HA 0.707 5.121 4.320 0.157 0.000 0.318 85 A C -2.827 174.868 177.584 0.184 0.000 1.330 85 A CA -1.448 50.669 52.037 0.133 0.000 0.804 85 A CB 0.415 19.613 19.000 0.330 0.000 1.135 85 A HN 0.436 nan 8.150 nan 0.000 0.483 86 P HA 0.314 nan 4.420 nan 0.000 0.279 86 P C -1.032 176.509 177.300 0.402 0.000 1.252 86 P CA -0.253 62.981 63.100 0.223 0.000 0.811 86 P CB 1.127 32.928 31.700 0.170 0.000 1.035 87 D N 1.208 121.848 120.400 0.400 0.000 2.264 87 D HA 0.247 4.981 4.640 0.157 0.000 0.250 87 D C 0.567 177.142 176.300 0.458 0.000 1.113 87 D CA -0.178 54.153 54.000 0.551 0.000 0.871 87 D CB 0.572 41.683 40.800 0.518 0.000 1.167 87 D HN 0.250 nan 8.370 nan 0.000 0.447 88 L N 3.455 124.981 121.223 0.504 0.000 2.506 88 L HA 0.069 4.503 4.340 0.157 0.000 0.281 88 L C -1.891 175.167 176.870 0.314 0.000 1.228 88 L CA -1.270 53.714 54.840 0.240 0.000 0.850 88 L CB -0.107 41.947 42.059 -0.007 0.000 1.110 88 L HN 0.111 nan 8.230 nan 0.000 0.496 89 P HA -0.047 nan 4.420 nan 0.000 0.261 89 P C 0.724 178.196 177.300 0.286 0.000 1.173 89 P CA 1.231 64.416 63.100 0.142 0.000 0.760 89 P CB 0.582 32.230 31.700 -0.086 0.000 0.783 90 G N 2.020 110.971 108.800 0.253 0.000 2.253 90 G HA2 -0.243 3.811 3.960 0.157 0.000 0.251 90 G HA3 -0.243 3.811 3.960 0.157 0.000 0.251 90 G C -0.005 175.125 174.900 0.384 0.000 0.998 90 G CA -0.123 45.191 45.100 0.357 0.000 0.621 90 G HN 0.459 nan 8.290 nan 0.000 0.524 91 L N -0.111 121.334 121.223 0.370 0.000 2.365 91 L HA 0.659 5.093 4.340 0.157 0.000 0.267 91 L C 1.848 178.910 176.870 0.319 0.000 1.033 91 L CA -0.321 54.711 54.840 0.320 0.000 0.802 91 L CB 0.975 43.257 42.059 0.371 0.000 1.267 91 L HN 0.913 nan 8.230 nan 0.000 0.457 92 G N 0.880 109.838 108.800 0.263 0.000 2.651 92 G HA2 -0.374 3.680 3.960 0.157 0.000 0.315 92 G HA3 -0.374 3.680 3.960 0.157 0.000 0.315 92 G C 0.397 175.472 174.900 0.293 0.000 1.258 92 G CA 0.687 45.975 45.100 0.313 0.000 1.002 92 G HN 0.713 nan 8.290 nan 0.000 0.551 93 Q N 0.285 120.269 119.800 0.307 0.000 2.188 93 Q HA 0.440 4.874 4.340 0.157 0.000 0.212 93 Q C 0.348 176.558 176.000 0.350 0.000 0.846 93 Q CA 0.089 56.029 55.803 0.227 0.000 0.989 93 Q CB 0.775 29.462 28.738 -0.085 0.000 1.114 93 Q HN 0.321 nan 8.270 nan 0.000 0.488 94 S N 1.189 117.105 115.700 0.359 0.000 2.525 94 S HA 0.111 4.675 4.470 0.157 0.000 0.278 94 S C -0.190 174.536 174.600 0.210 0.000 1.234 94 S CA -0.550 57.834 58.200 0.307 0.000 1.058 94 S CB 1.192 64.565 63.200 0.287 0.000 0.983 94 S HN 0.284 nan 8.310 nan 0.000 0.495 95 E N 2.640 122.908 120.200 0.114 0.000 2.415 95 E HA 0.101 4.545 4.350 0.157 0.000 0.262 95 E C -2.353 174.232 176.600 -0.025 0.000 1.038 95 E CA -1.663 54.734 56.400 -0.005 0.000 0.921 95 E CB 0.320 30.000 29.700 -0.033 0.000 0.950 95 E HN 0.187 nan 8.360 nan 0.000 0.438 96 P HA 0.043 nan 4.420 nan 0.000 0.268 96 P C -2.469 174.707 177.300 -0.206 0.000 1.208 96 P CA -0.799 62.276 63.100 -0.042 0.000 0.777 96 P CB 0.034 31.758 31.700 0.039 0.000 0.875 97 P HA 0.100 nan 4.420 nan 0.000 0.272 97 P C 0.024 177.213 177.300 -0.185 0.000 1.223 97 P CA 0.152 62.989 63.100 -0.438 0.000 0.784 97 P CB 0.958 32.367 31.700 -0.484 0.000 0.923 98 K N 0.198 120.602 120.400 0.007 0.000 2.361 98 K HA 0.027 4.441 4.320 0.157 0.000 0.194 98 K C 1.660 178.307 176.600 0.078 0.000 1.032 98 K CA 0.919 57.239 56.287 0.055 0.000 1.048 98 K CB 0.044 32.595 32.500 0.085 0.000 0.842 98 K HN 0.599 nan 8.250 nan 0.000 0.526 99 T N -2.160 112.470 114.554 0.126 0.000 2.898 99 T HA 0.264 4.708 4.350 0.157 0.000 0.241 99 T C 1.035 175.762 174.700 0.045 0.000 1.024 99 T CA 0.480 62.627 62.100 0.078 0.000 1.174 99 T CB 0.326 69.234 68.868 0.068 0.000 0.873 99 T HN 0.173 nan 8.240 nan 0.000 0.422 100 G N -0.932 107.874 108.800 0.010 0.000 2.320 100 G HA2 0.433 4.487 3.960 0.157 0.000 0.296 100 G HA3 0.433 4.487 3.960 0.157 0.000 0.296 100 G C -1.271 173.560 174.900 -0.116 0.000 1.306 100 G CA -0.718 44.380 45.100 -0.004 0.000 0.836 100 G HN 0.152 nan 8.290 nan 0.000 0.517 101 Y N 0.951 121.246 120.300 -0.009 0.000 2.507 101 Y HA 0.361 4.996 4.550 0.141 0.000 0.254 101 Y C 1.960 177.894 175.900 0.058 0.000 1.171 101 Y CA 0.139 58.183 58.100 -0.094 0.000 1.238 101 Y CB 0.630 38.894 38.460 -0.328 0.000 1.148 101 Y HN 0.583 nan 8.280 nan 0.000 0.525 102 S N -0.572 115.246 115.700 0.197 0.000 2.584 102 S HA 0.178 4.742 4.470 0.157 0.000 0.270 102 S C 1.744 176.465 174.600 0.201 0.000 1.346 102 S CA -0.067 58.237 58.200 0.173 0.000 1.018 102 S CB 1.338 64.606 63.200 0.114 0.000 0.899 102 S HN 0.432 nan 8.310 nan 0.000 0.542 103 G N 0.363 109.276 108.800 0.189 0.000 2.440 103 G HA2 -0.214 3.840 3.960 0.157 0.000 0.218 103 G HA3 -0.214 3.840 3.960 0.157 0.000 0.218 103 G C 1.208 176.211 174.900 0.172 0.000 1.154 103 G CA 0.937 46.165 45.100 0.214 0.000 0.767 103 G HN 0.874 nan 8.290 nan 0.000 0.552 104 E N -0.161 120.113 120.200 0.123 0.000 2.106 104 E HA -0.113 4.331 4.350 0.157 0.000 0.192 104 E C 2.611 179.249 176.600 0.063 0.000 0.984 104 E CA 0.841 57.289 56.400 0.079 0.000 0.806 104 E CB -0.016 29.717 29.700 0.055 0.000 0.750 104 E HN 0.576 nan 8.360 nan 0.000 0.458 105 Q N -0.428 119.419 119.800 0.079 0.000 2.049 105 Q HA -0.112 4.322 4.340 0.157 0.000 0.198 105 Q C 2.252 178.313 176.000 0.101 0.000 0.971 105 Q CA 1.436 57.270 55.803 0.053 0.000 0.833 105 Q CB 0.204 28.986 28.738 0.073 0.000 0.896 105 Q HN 0.190 nan 8.270 nan 0.000 0.434 106 V N 0.842 120.887 119.914 0.219 0.000 2.548 106 V HA -0.198 4.016 4.120 0.157 0.000 0.249 106 V C 2.194 178.465 176.094 0.295 0.000 1.055 106 V CA 1.541 64.055 62.300 0.358 0.000 1.065 106 V CB -0.859 31.196 31.823 0.386 0.000 0.681 106 V HN 0.364 nan 8.190 nan 0.000 0.462 107 A N 0.020 122.960 122.820 0.199 0.000 1.972 107 A HA -0.155 4.259 4.320 0.157 0.000 0.219 107 A C 2.391 180.063 177.584 0.146 0.000 1.169 107 A CA 1.919 54.059 52.037 0.172 0.000 0.635 107 A CB -0.614 18.462 19.000 0.127 0.000 0.810 107 A HN 0.348 nan 8.150 nan 0.000 0.446 108 V N -1.293 118.650 119.914 0.048 0.000 2.332 108 V HA -0.319 3.895 4.120 0.157 0.000 0.248 108 V C 2.362 178.452 176.094 -0.007 0.000 1.055 108 V CA 2.158 64.443 62.300 -0.024 0.000 1.038 108 V CB -1.119 30.581 31.823 -0.206 0.000 0.651 108 V HN 0.678 nan 8.190 nan 0.000 0.450 109 Y N -0.120 120.242 120.300 0.103 0.000 2.181 109 Y HA -0.146 4.505 4.550 0.168 0.000 0.288 109 Y C 2.267 178.221 175.900 0.090 0.000 1.146 109 Y CA 1.383 59.535 58.100 0.087 0.000 1.164 109 Y CB -0.579 37.932 38.460 0.085 0.000 0.982 109 Y HN 0.146 nan 8.280 nan 0.000 0.515 110 L N -1.332 120.056 121.223 0.274 0.000 2.109 110 L HA -0.201 4.233 4.340 0.157 0.000 0.207 110 L C 2.556 179.519 176.870 0.156 0.000 1.086 110 L CA 1.424 56.380 54.840 0.193 0.000 0.760 110 L CB -0.726 41.451 42.059 0.197 0.000 0.910 110 L HN 0.401 nan 8.230 nan 0.000 0.437 111 H N 1.252 120.386 119.070 0.107 0.000 2.321 111 H HA -0.164 4.486 4.556 0.156 0.000 0.300 111 H C 2.074 177.428 175.328 0.043 0.000 1.087 111 H CA 1.685 57.805 56.048 0.119 0.000 1.319 111 H CB 0.322 30.160 29.762 0.126 0.000 1.379 111 H HN 0.252 nan 8.280 nan 0.000 0.501 112 K N 0.147 120.505 120.400 -0.070 0.000 2.097 112 K HA -0.119 4.295 4.320 0.157 0.000 0.205 112 K C 2.336 178.856 176.600 -0.133 0.000 1.050 112 K CA 0.931 57.126 56.287 -0.153 0.000 0.938 112 K CB -0.057 32.415 32.500 -0.047 0.000 0.718 112 K HN 0.141 nan 8.250 nan 0.000 0.442 113 L N 1.224 122.417 121.223 -0.050 0.000 2.017 113 L HA -0.152 4.282 4.340 0.157 0.000 0.208 113 L C 2.233 179.041 176.870 -0.103 0.000 1.073 113 L CA 1.857 56.672 54.840 -0.041 0.000 0.745 113 L CB -0.669 41.405 42.059 0.025 0.000 0.894 113 L HN 0.116 nan 8.230 nan 0.000 0.432 114 A N -0.569 122.104 122.820 -0.244 0.000 1.908 114 A HA -0.213 4.202 4.320 0.157 0.000 0.218 114 A C 2.281 179.623 177.584 -0.403 0.000 1.181 114 A CA 1.661 53.390 52.037 -0.514 0.000 0.627 114 A CB -0.569 17.685 19.000 -1.244 0.000 0.818 114 A HN 0.441 nan 8.150 nan 0.000 0.445 115 R N -0.158 120.137 120.500 -0.342 0.000 2.189 115 R HA -0.066 4.368 4.340 0.157 0.000 0.223 115 R C 2.069 178.245 176.300 -0.207 0.000 1.092 115 R CA 1.170 57.137 56.100 -0.221 0.000 0.989 115 R CB -0.658 29.487 30.300 -0.257 0.000 0.876 115 R HN 0.759 nan 8.270 nan 0.000 0.457 116 Q N -0.930 118.700 119.800 -0.283 0.000 2.170 116 Q HA -0.088 4.346 4.340 0.157 0.000 0.203 116 Q C 1.081 176.734 176.000 -0.578 0.000 0.976 116 Q CA 1.299 56.830 55.803 -0.453 0.000 0.858 116 Q CB 0.010 28.370 28.738 -0.631 0.000 0.907 116 Q HN 0.289 nan 8.270 nan 0.000 0.433 117 F N -1.560 118.281 119.950 -0.182 0.000 2.717 117 F HA 0.158 4.777 4.527 0.154 0.000 0.295 117 F C 1.161 176.897 175.800 -0.107 0.000 1.117 117 F CA 0.029 57.936 58.000 -0.155 0.000 1.361 117 F CB 0.875 39.746 39.000 -0.214 0.000 1.112 117 F HN -0.260 nan 8.300 nan 0.000 0.594 118 S N 1.343 117.061 115.700 0.030 0.000 2.204 118 S HA 0.265 4.829 4.470 0.157 0.000 0.178 118 S C -1.832 172.802 174.600 0.057 0.000 1.493 118 S CA -1.191 57.048 58.200 0.065 0.000 1.266 118 S CB 0.137 63.413 63.200 0.126 0.000 1.232 118 S HN -0.123 nan 8.310 nan 0.000 0.406 119 P HA 0.108 nan 4.420 nan 0.000 0.225 119 P C 0.039 177.358 177.300 0.031 0.000 1.156 119 P CA 0.850 63.950 63.100 0.001 0.000 0.787 119 P CB 0.180 31.859 31.700 -0.034 0.000 0.802 120 D N -0.667 119.757 120.400 0.040 0.000 2.431 120 D HA 0.150 4.884 4.640 0.157 0.000 0.213 120 D C 0.533 176.865 176.300 0.054 0.000 1.130 120 D CA 0.219 54.242 54.000 0.039 0.000 0.834 120 D CB 0.710 41.526 40.800 0.026 0.000 0.985 120 D HN 0.249 nan 8.370 nan 0.000 0.504 121 R N 0.560 121.109 120.500 0.082 0.000 2.707 121 R HA 0.412 4.846 4.340 0.157 0.000 0.272 121 R C -2.743 173.633 176.300 0.127 0.000 1.011 121 R CA -1.558 54.596 56.100 0.090 0.000 0.893 121 R CB 2.070 32.428 30.300 0.097 0.000 1.233 121 R HN -0.163 nan 8.270 nan 0.000 0.464 122 P HA 0.087 nan 4.420 nan 0.000 0.272 122 P C -1.064 176.298 177.300 0.103 0.000 1.223 122 P CA -0.064 63.056 63.100 0.033 0.000 0.784 122 P CB 0.412 32.085 31.700 -0.044 0.000 0.923 123 F N -0.800 119.175 119.950 0.042 0.000 2.575 123 F HA 0.633 5.254 4.527 0.158 0.000 0.330 123 F C -0.269 175.536 175.800 0.009 0.000 1.056 123 F CA -1.311 56.709 58.000 0.033 0.000 0.964 123 F CB 0.653 39.671 39.000 0.031 0.000 1.258 123 F HN 0.023 nan 8.300 nan 0.000 0.484 124 D N 1.518 122.016 120.400 0.164 0.000 2.253 124 D HA 0.474 5.208 4.640 0.157 0.000 0.249 124 D C -1.192 175.191 176.300 0.139 0.000 1.049 124 D CA -0.034 53.983 54.000 0.028 0.000 0.929 124 D CB 2.181 42.922 40.800 -0.098 0.000 1.176 124 D HN 0.606 nan 8.370 nan 0.000 0.437 125 L N 1.508 122.762 121.223 0.052 0.000 2.409 125 L HA 0.451 4.885 4.340 0.157 0.000 0.272 125 L C -1.538 175.346 176.870 0.025 0.000 0.980 125 L CA -0.576 54.322 54.840 0.097 0.000 0.826 125 L CB 1.958 44.105 42.059 0.147 0.000 1.268 125 L HN 0.111 nan 8.230 nan 0.000 0.407 126 V N 4.324 124.222 119.914 -0.027 0.000 2.531 126 V HA 0.965 5.179 4.120 0.157 0.000 0.301 126 V C -0.210 175.899 176.094 0.024 0.000 1.034 126 V CA -0.150 62.120 62.300 -0.050 0.000 0.865 126 V CB 1.328 32.986 31.823 -0.277 0.000 0.995 126 V HN 0.975 nan 8.190 nan 0.000 0.424 127 A N 3.138 126.121 122.820 0.270 0.000 2.475 127 A HA 0.824 5.238 4.320 0.157 0.000 0.301 127 A C -1.254 176.562 177.584 0.386 0.000 1.059 127 A CA -0.566 51.668 52.037 0.329 0.000 0.710 127 A CB 1.725 20.885 19.000 0.267 0.000 1.288 127 A HN 0.999 nan 8.150 nan 0.000 0.408 128 H N 0.820 120.042 119.070 0.254 0.000 2.600 128 H HA 0.484 5.135 4.556 0.158 0.000 0.357 128 H C 0.158 175.439 175.328 -0.077 0.000 1.106 128 H CA 0.451 56.552 56.048 0.088 0.000 1.193 128 H CB 1.444 31.252 29.762 0.076 0.000 1.594 128 H HN 1.070 nan 8.280 nan 0.000 0.526 129 D N 1.728 121.993 120.400 -0.225 0.000 3.393 129 D HA -0.338 4.396 4.640 0.157 0.000 0.178 129 D C 1.526 177.481 176.300 -0.575 0.000 1.201 129 D CA 2.761 56.519 54.000 -0.403 0.000 1.086 129 D CB -0.823 39.627 40.800 -0.583 0.000 0.568 129 D HN 0.649 nan 8.370 nan 0.000 0.637 130 I N -1.744 118.353 120.570 -0.789 0.000 3.083 130 I HA 0.177 4.441 4.170 0.157 0.000 0.273 130 I C 1.935 177.708 176.117 -0.574 0.000 1.297 130 I CA 1.237 61.843 61.300 -1.157 0.000 1.452 130 I CB -0.912 36.367 38.000 -1.203 0.000 1.078 130 I HN 0.332 nan 8.210 nan 0.000 0.484 131 G N 2.119 110.694 108.800 -0.374 0.000 2.450 131 G HA2 -0.170 3.884 3.960 0.157 0.000 0.220 131 G HA3 -0.170 3.884 3.960 0.157 0.000 0.220 131 G C 1.585 176.420 174.900 -0.110 0.000 1.130 131 G CA 0.987 45.984 45.100 -0.172 0.000 0.760 131 G HN 0.516 nan 8.290 nan 0.000 0.557 132 I N -0.640 119.786 120.570 -0.240 0.000 2.202 132 I HA -0.139 4.125 4.170 0.157 0.000 0.242 132 I C 2.555 178.685 176.117 0.022 0.000 1.091 132 I CA 0.780 61.846 61.300 -0.390 0.000 1.368 132 I CB -0.255 37.416 38.000 -0.547 0.000 1.058 132 I HN 0.184 nan 8.210 nan 0.000 0.410 133 W N 1.172 122.374 121.300 -0.163 0.000 2.342 133 W HA -0.164 4.589 4.660 0.156 0.000 0.297 133 W C 2.153 178.691 176.519 0.033 0.000 1.213 133 W CA 0.695 57.998 57.345 -0.070 0.000 1.251 133 W CB -1.385 28.007 29.460 -0.113 0.000 1.136 133 W HN 0.196 nan 8.180 nan 0.000 0.526 134 N N -0.858 117.989 118.700 0.244 0.000 2.336 134 N HA -0.022 4.812 4.740 0.157 0.000 0.189 134 N C 1.348 176.984 175.510 0.210 0.000 1.113 134 N CA 1.489 54.670 53.050 0.218 0.000 0.858 134 N CB 0.073 38.641 38.487 0.134 0.000 0.970 134 N HN 0.297 nan 8.380 nan 0.000 0.471 135 T N -4.049 110.644 114.554 0.232 0.000 2.989 135 T HA -0.003 4.441 4.350 0.157 0.000 0.250 135 T C 1.766 176.644 174.700 0.298 0.000 0.981 135 T CA -0.268 61.991 62.100 0.266 0.000 0.980 135 T CB -0.473 68.588 68.868 0.321 0.000 1.133 135 T HN 0.066 nan 8.240 nan 0.000 0.489 136 Y N 4.132 124.582 120.300 0.250 0.000 2.139 136 Y HA -0.011 4.632 4.550 0.156 0.000 0.282 136 Y C -1.153 174.836 175.900 0.149 0.000 1.179 136 Y CA 1.487 59.737 58.100 0.249 0.000 1.161 136 Y CB -1.331 37.248 38.460 0.198 0.000 0.970 136 Y HN 0.215 nan 8.280 nan 0.000 0.511 137 P HA -0.199 nan 4.420 nan 0.000 0.217 137 P C 1.643 178.822 177.300 -0.201 0.000 1.150 137 P CA 2.578 65.548 63.100 -0.216 0.000 0.832 137 P CB -0.379 31.317 31.700 -0.006 0.000 0.787 138 M N -2.645 116.898 119.600 -0.095 0.000 2.319 138 M HA -0.013 4.561 4.480 0.157 0.000 0.265 138 M C 1.570 177.760 176.300 -0.184 0.000 1.068 138 M CA 1.822 57.030 55.300 -0.153 0.000 1.118 138 M CB -1.661 30.906 32.600 -0.055 0.000 1.395 138 M HN -0.317 nan 8.290 nan 0.000 0.435 139 V N -0.222 119.620 119.914 -0.119 0.000 2.307 139 V HA -0.153 4.061 4.120 0.157 0.000 0.245 139 V C 2.483 178.466 176.094 -0.185 0.000 1.045 139 V CA 1.672 63.897 62.300 -0.125 0.000 1.024 139 V CB -0.565 31.229 31.823 -0.049 0.000 0.651 139 V HN 0.517 nan 8.190 nan 0.000 0.449 140 V N -0.415 119.321 119.914 -0.296 0.000 2.667 140 V HA -0.134 4.080 4.120 0.157 0.000 0.252 140 V C 2.235 178.222 176.094 -0.178 0.000 1.065 140 V CA 1.830 63.978 62.300 -0.254 0.000 1.083 140 V CB -0.325 31.247 31.823 -0.417 0.000 0.692 140 V HN 0.539 nan 8.190 nan 0.000 0.468 141 K N 0.145 120.426 120.400 -0.198 0.000 2.356 141 K HA 0.163 4.577 4.320 0.157 0.000 0.195 141 K C 0.282 176.792 176.600 -0.151 0.000 1.037 141 K CA 0.367 56.562 56.287 -0.153 0.000 1.014 141 K CB 0.160 32.569 32.500 -0.151 0.000 0.815 141 K HN 0.437 nan 8.250 nan 0.000 0.507 142 N N 1.392 119.982 118.700 -0.185 0.000 2.642 142 N HA 0.078 4.912 4.740 0.157 0.000 0.308 142 N C 0.111 175.551 175.510 -0.116 0.000 1.914 142 N CA 0.016 52.972 53.050 -0.156 0.000 0.893 142 N CB 1.207 39.520 38.487 -0.291 0.000 1.322 142 N HN 0.144 nan 8.380 nan 0.000 0.490 143 Q N 0.373 120.115 119.800 -0.097 0.000 2.170 143 Q HA -0.016 4.418 4.340 0.157 0.000 0.203 143 Q C 1.826 177.775 176.000 -0.084 0.000 0.976 143 Q CA 1.205 56.953 55.803 -0.093 0.000 0.858 143 Q CB 0.075 28.773 28.738 -0.067 0.000 0.907 143 Q HN 0.438 nan 8.270 nan 0.000 0.433 144 A N 1.242 124.029 122.820 -0.054 0.000 2.172 144 A HA -0.153 4.261 4.320 0.157 0.000 0.216 144 A C 1.079 178.637 177.584 -0.043 0.000 1.154 144 A CA 1.292 53.306 52.037 -0.038 0.000 0.701 144 A CB -0.049 18.944 19.000 -0.012 0.000 0.789 144 A HN 0.170 nan 8.150 nan 0.000 0.465 145 D N -0.635 119.730 120.400 -0.058 0.000 2.350 145 D HA 0.126 4.860 4.640 0.157 0.000 0.213 145 D C 0.150 176.221 176.300 -0.383 0.000 1.031 145 D CA 0.346 54.303 54.000 -0.072 0.000 0.861 145 D CB 0.281 41.160 40.800 0.131 0.000 0.926 145 D HN 0.265 nan 8.370 nan 0.000 0.520 146 I N 0.717 121.075 120.570 -0.352 0.000 2.378 146 I HA 0.359 4.623 4.170 0.157 0.000 0.291 146 I C 1.053 177.026 176.117 -0.240 0.000 0.992 146 I CA -0.672 60.358 61.300 -0.451 0.000 1.154 146 I CB 1.488 39.278 38.000 -0.351 0.000 1.315 146 I HN -0.208 nan 8.210 nan 0.000 0.448 147 A N 7.741 130.437 122.820 -0.206 0.000 1.864 147 A HA 0.276 4.690 4.320 0.157 0.000 0.213 147 A C 0.954 178.487 177.584 -0.086 0.000 1.266 147 A CA 0.607 52.584 52.037 -0.101 0.000 0.612 147 A CB 0.310 19.283 19.000 -0.045 0.000 0.940 147 A HN 0.693 nan 8.150 nan 0.000 0.463 148 R N -1.754 118.699 120.500 -0.078 0.000 2.795 148 R HA 0.668 5.102 4.340 0.157 0.000 0.275 148 R C -1.978 174.331 176.300 0.015 0.000 0.981 148 R CA -0.698 55.389 56.100 -0.021 0.000 0.917 148 R CB 1.940 32.191 30.300 -0.081 0.000 1.202 148 R HN 0.324 nan 8.270 nan 0.000 0.469 149 L N 1.312 122.590 121.223 0.092 0.000 2.385 149 L HA 0.553 4.987 4.340 0.157 0.000 0.273 149 L C -1.565 175.287 176.870 -0.030 0.000 0.990 149 L CA -0.612 54.200 54.840 -0.047 0.000 0.821 149 L CB 2.330 44.266 42.059 -0.204 0.000 1.279 149 L HN 0.380 nan 8.230 nan 0.000 0.412 150 V N 5.475 125.357 119.914 -0.054 0.000 2.483 150 V HA 0.494 4.708 4.120 0.157 0.000 0.297 150 V C -1.192 174.986 176.094 0.141 0.000 1.027 150 V CA -0.558 61.721 62.300 -0.036 0.000 0.855 150 V CB 1.419 33.239 31.823 -0.004 0.000 0.995 150 V HN 0.523 nan 8.190 nan 0.000 0.424 151 Y N 5.433 125.737 120.300 0.007 0.000 2.364 151 Y HA 0.774 5.418 4.550 0.157 0.000 0.340 151 Y C 0.136 176.069 175.900 0.056 0.000 0.975 151 Y CA -1.738 56.395 58.100 0.054 0.000 1.089 151 Y CB 2.178 40.669 38.460 0.051 0.000 1.192 151 Y HN 0.722 nan 8.280 nan 0.000 0.454 152 M N 1.391 121.128 119.600 0.228 0.000 2.386 152 M HA 0.568 5.142 4.480 0.157 0.000 0.293 152 M C -0.621 175.772 176.300 0.155 0.000 1.120 152 M CA -0.785 54.597 55.300 0.137 0.000 0.909 152 M CB 2.541 35.171 32.600 0.050 0.000 1.661 152 M HN 0.510 nan 8.290 nan 0.000 0.452 153 E N 0.794 121.067 120.200 0.121 0.000 2.230 153 E HA -0.128 4.316 4.350 0.157 0.000 0.206 153 E C -1.140 175.565 176.600 0.175 0.000 1.309 153 E CA 1.369 57.848 56.400 0.131 0.000 0.697 153 E CB -1.341 28.350 29.700 -0.015 0.000 1.146 153 E HN 1.038 nan 8.360 nan 0.000 0.363 154 A N 0.068 122.979 122.820 0.152 0.000 2.586 154 A HA 0.566 4.980 4.320 0.157 0.000 0.298 154 A C -2.927 174.791 177.584 0.224 0.000 1.013 154 A CA -1.143 50.986 52.037 0.154 0.000 0.707 154 A CB 1.305 20.334 19.000 0.048 0.000 1.276 154 A HN -0.032 nan 8.150 nan 0.000 0.414 155 P HA 0.439 nan 4.420 nan 0.000 0.275 155 P C -0.289 177.140 177.300 0.216 0.000 1.227 155 P CA 0.038 63.351 63.100 0.355 0.000 0.781 155 P CB 0.315 32.210 31.700 0.326 0.000 0.906 156 I N 4.424 124.994 120.570 0.001 0.000 2.683 156 I HA 0.020 4.284 4.170 0.157 0.000 0.286 156 I C -1.829 174.138 176.117 -0.250 0.000 1.175 156 I CA -1.676 59.478 61.300 -0.242 0.000 1.429 156 I CB -0.077 37.501 38.000 -0.703 0.000 1.371 156 I HN 0.140 nan 8.210 nan 0.000 0.569 157 P HA 0.034 nan 4.420 nan 0.000 0.265 157 P C -1.359 175.797 177.300 -0.240 0.000 1.222 157 P CA 0.261 63.075 63.100 -0.477 0.000 0.767 157 P CB 0.289 31.590 31.700 -0.664 0.000 0.801 158 D N 1.791 122.083 120.400 -0.180 0.000 2.768 158 D HA 0.313 5.047 4.640 0.157 0.000 0.327 158 D C 0.546 176.740 176.300 -0.177 0.000 1.302 158 D CA -0.838 53.114 54.000 -0.080 0.000 0.897 158 D CB -0.028 40.820 40.800 0.079 0.000 1.420 158 D HN 0.047 nan 8.370 nan 0.000 0.494 159 A N -0.448 122.332 122.820 -0.066 0.000 2.125 159 A HA -0.113 4.301 4.320 0.157 0.000 0.219 159 A C 1.883 179.439 177.584 -0.047 0.000 1.156 159 A CA 1.223 53.227 52.037 -0.054 0.000 0.671 159 A CB -0.763 18.336 19.000 0.165 0.000 0.794 159 A HN 0.486 nan 8.150 nan 0.000 0.459 160 R N 0.065 120.588 120.500 0.039 0.000 2.159 160 R HA -0.152 4.282 4.340 0.157 0.000 0.237 160 R C 1.987 178.411 176.300 0.205 0.000 1.131 160 R CA 1.643 57.840 56.100 0.162 0.000 0.982 160 R CB -0.782 29.720 30.300 0.337 0.000 0.868 160 R HN 0.863 nan 8.270 nan 0.000 0.453 161 I N -2.575 118.046 120.570 0.086 0.000 2.756 161 I HA -0.171 4.093 4.170 0.157 0.000 0.262 161 I C 0.847 177.114 176.117 0.250 0.000 1.225 161 I CA 1.263 62.707 61.300 0.240 0.000 1.472 161 I CB -0.273 37.738 38.000 0.018 0.000 1.094 161 I HN -0.019 nan 8.210 nan 0.000 0.454 162 Y N 1.477 121.926 120.300 0.249 0.000 2.529 162 Y HA 0.191 4.834 4.550 0.156 0.000 0.290 162 Y C 2.117 178.106 175.900 0.148 0.000 1.177 162 Y CA 0.053 58.260 58.100 0.179 0.000 1.305 162 Y CB -0.534 37.995 38.460 0.115 0.000 1.047 162 Y HN 0.152 nan 8.280 nan 0.000 0.522 163 R N -0.926 119.715 120.500 0.236 0.000 2.282 163 R HA 0.118 4.552 4.340 0.157 0.000 0.195 163 R C -0.231 176.081 176.300 0.021 0.000 0.909 163 R CA -0.216 55.936 56.100 0.086 0.000 1.039 163 R CB -0.497 29.796 30.300 -0.013 0.000 1.015 163 R HN 0.194 nan 8.270 nan 0.000 0.513 164 F N 3.639 123.617 119.950 0.047 0.000 2.529 164 F HA 0.116 4.738 4.527 0.159 0.000 0.365 164 F C -1.141 174.668 175.800 0.015 0.000 1.102 164 F CA -1.387 56.606 58.000 -0.012 0.000 1.271 164 F CB 0.097 39.034 39.000 -0.104 0.000 1.120 164 F HN -0.054 nan 8.300 nan 0.000 0.579 165 P HA 0.190 nan 4.420 nan 0.000 0.278 165 P C -0.324 177.070 177.300 0.158 0.000 1.238 165 P CA -0.333 62.848 63.100 0.134 0.000 0.794 165 P CB 1.508 33.258 31.700 0.084 0.000 0.955 166 A N 2.266 125.185 122.820 0.164 0.000 2.066 166 A HA 0.087 4.501 4.320 0.157 0.000 0.218 166 A C 0.502 178.242 177.584 0.260 0.000 1.157 166 A CA 1.027 53.177 52.037 0.189 0.000 0.670 166 A CB -0.560 18.525 19.000 0.142 0.000 0.804 166 A HN 0.575 nan 8.150 nan 0.000 0.453 167 F N -1.134 118.830 119.950 0.023 0.000 2.665 167 F HA 0.494 5.115 4.527 0.156 0.000 0.308 167 F C -0.322 175.477 175.800 -0.000 0.000 1.112 167 F CA -0.167 57.826 58.000 -0.012 0.000 0.972 167 F CB 1.401 40.376 39.000 -0.042 0.000 1.295 167 F HN 0.048 nan 8.300 nan 0.000 0.440 168 T N 0.843 114.962 114.554 -0.726 0.000 2.907 168 T HA 0.684 5.128 4.350 0.157 0.000 0.290 168 T C 0.494 174.792 174.700 -0.669 0.000 1.066 168 T CA -0.210 61.593 62.100 -0.496 0.000 1.012 168 T CB 1.586 70.287 68.868 -0.279 0.000 1.184 168 T HN 0.987 nan 8.240 nan 0.000 0.522 169 A N 0.109 122.730 122.820 -0.332 0.000 2.172 169 A HA 0.070 4.484 4.320 0.157 0.000 0.216 169 A C 1.813 179.266 177.584 -0.219 0.000 1.154 169 A CA 1.016 52.912 52.037 -0.235 0.000 0.701 169 A CB -0.736 18.194 19.000 -0.117 0.000 0.789 169 A HN 0.733 nan 8.150 nan 0.000 0.465 170 Q N -1.499 118.154 119.800 -0.246 0.000 2.247 170 Q HA 0.430 4.864 4.340 0.157 0.000 0.211 170 Q C 0.870 176.754 176.000 -0.193 0.000 0.861 170 Q CA 0.728 56.427 55.803 -0.173 0.000 0.949 170 Q CB 0.851 29.514 28.738 -0.126 0.000 1.115 170 Q HN 0.762 nan 8.270 nan 0.000 0.507 171 G N 0.818 109.409 108.800 -0.349 0.000 2.341 171 G HA2 -0.174 3.880 3.960 0.157 0.000 0.196 171 G HA3 -0.174 3.880 3.960 0.157 0.000 0.196 171 G C -1.253 173.489 174.900 -0.264 0.000 1.231 171 G CA -0.533 44.414 45.100 -0.256 0.000 1.155 171 G HN 0.308 nan 8.290 nan 0.000 0.529 172 E N 0.244 120.424 120.200 -0.033 0.000 2.442 172 E HA 0.433 4.877 4.350 0.157 0.000 0.262 172 E C 0.850 177.496 176.600 0.076 0.000 1.004 172 E CA 0.312 56.750 56.400 0.063 0.000 0.928 172 E CB 0.754 30.561 29.700 0.179 0.000 0.937 172 E HN 1.081 nan 8.360 nan 0.000 0.446 173 S N 3.234 119.055 115.700 0.203 0.000 2.681 173 S HA 0.147 4.711 4.470 0.157 0.000 0.270 173 S C 1.104 175.780 174.600 0.128 0.000 1.209 173 S CA -0.873 57.411 58.200 0.140 0.000 0.988 173 S CB 0.783 64.080 63.200 0.161 0.000 1.006 173 S HN 0.675 nan 8.310 nan 0.000 0.558 174 L N 0.150 121.365 121.223 -0.014 0.000 2.056 174 L HA 0.003 4.437 4.340 0.157 0.000 0.207 174 L C 1.523 178.309 176.870 -0.140 0.000 1.078 174 L CA 1.265 56.031 54.840 -0.123 0.000 0.749 174 L CB -0.239 41.730 42.059 -0.151 0.000 0.901 174 L HN 0.807 nan 8.230 nan 0.000 0.433 175 V N -4.897 114.811 119.914 -0.344 0.000 2.991 175 V HA 0.037 4.251 4.120 0.157 0.000 0.355 175 V C 1.339 177.015 176.094 -0.697 0.000 1.384 175 V CA -0.779 60.980 62.300 -0.901 0.000 1.171 175 V CB -0.453 30.294 31.823 -1.792 0.000 1.190 175 V HN 0.489 nan 8.190 nan 0.000 0.540 176 W N 1.743 122.907 121.300 -0.228 0.000 2.364 176 W HA -0.192 4.563 4.660 0.158 0.000 0.281 176 W C 1.906 178.357 176.519 -0.113 0.000 1.219 176 W CA 1.544 58.824 57.345 -0.109 0.000 1.220 176 W CB -1.391 28.068 29.460 -0.002 0.000 1.127 176 W HN 0.737 nan 8.180 nan 0.000 0.556 177 H N -0.818 117.757 119.070 -0.824 0.000 2.489 177 H HA -0.178 4.471 4.556 0.156 0.000 0.293 177 H C 1.705 176.656 175.328 -0.628 0.000 1.066 177 H CA 1.126 56.558 56.048 -1.027 0.000 1.305 177 H CB -1.388 27.541 29.762 -1.388 0.000 1.386 177 H HN -0.008 nan 8.280 nan 0.000 0.551 178 F N 2.181 121.635 119.950 -0.828 0.000 2.126 178 F HA -0.153 4.468 4.527 0.157 0.000 0.299 178 F C 2.812 178.568 175.800 -0.072 0.000 1.096 178 F CA 1.043 58.856 58.000 -0.312 0.000 1.255 178 F CB -0.903 38.001 39.000 -0.161 0.000 0.997 178 F HN 0.183 nan 8.300 nan 0.000 0.479 179 S N -0.197 115.615 115.700 0.186 0.000 2.371 179 S HA -0.144 4.420 4.470 0.157 0.000 0.224 179 S C 1.915 176.653 174.600 0.231 0.000 1.029 179 S CA 0.657 58.981 58.200 0.206 0.000 0.978 179 S CB -0.616 62.711 63.200 0.212 0.000 0.833 179 S HN 0.293 nan 8.310 nan 0.000 0.466 180 F N 2.185 122.153 119.950 0.031 0.000 2.095 180 F HA -0.086 4.538 4.527 0.163 0.000 0.298 180 F C 1.616 177.431 175.800 0.025 0.000 1.104 180 F CA 1.102 59.126 58.000 0.040 0.000 1.232 180 F CB -0.712 38.321 39.000 0.056 0.000 0.987 180 F HN 0.155 nan 8.300 nan 0.000 0.475 181 F N 0.338 120.094 119.950 -0.324 0.000 2.259 181 F HA 0.147 4.774 4.527 0.167 0.000 0.298 181 F C 2.579 178.268 175.800 -0.184 0.000 1.088 181 F CA 0.611 58.259 58.000 -0.587 0.000 1.358 181 F CB -1.870 36.727 39.000 -0.672 0.000 1.040 181 F HN 0.081 nan 8.300 nan 0.000 0.505 182 A N -0.024 122.905 122.820 0.182 0.000 2.123 182 A HA 0.410 4.824 4.320 0.157 0.000 0.214 182 A C 1.559 179.207 177.584 0.107 0.000 1.152 182 A CA 0.489 52.632 52.037 0.177 0.000 0.728 182 A CB -0.996 18.118 19.000 0.190 0.000 0.814 182 A HN 0.128 nan 8.150 nan 0.000 0.464 183 A N 1.400 124.273 122.820 0.089 0.000 2.520 183 A HA 0.378 4.792 4.320 0.157 0.000 0.235 183 A C 0.535 178.145 177.584 0.044 0.000 1.065 183 A CA 0.214 52.298 52.037 0.078 0.000 0.764 183 A CB 0.014 19.080 19.000 0.110 0.000 1.002 183 A HN 0.617 nan 8.150 nan 0.000 0.502 184 D N 0.010 120.438 120.400 0.046 0.000 2.425 184 D HA 0.144 4.878 4.640 0.157 0.000 0.274 184 D C -0.092 176.223 176.300 0.025 0.000 1.242 184 D CA 0.247 54.267 54.000 0.033 0.000 1.060 184 D CB -0.044 40.777 40.800 0.035 0.000 1.112 184 D HN 0.540 nan 8.370 nan 0.000 0.561 185 D N -1.554 118.859 120.400 0.022 0.000 3.039 185 D HA -0.241 4.493 4.640 0.157 0.000 0.222 185 D C -0.222 176.085 176.300 0.011 0.000 1.179 185 D CA 1.092 55.104 54.000 0.019 0.000 0.880 185 D CB -1.031 39.784 40.800 0.024 0.000 1.115 185 D HN 0.613 nan 8.370 nan 0.000 0.416 186 R N -1.560 118.942 120.500 0.003 0.000 3.405 186 R HA -0.260 4.174 4.340 0.157 0.000 0.258 186 R C 1.586 177.863 176.300 -0.037 0.000 1.030 186 R CA 0.661 56.755 56.100 -0.011 0.000 0.691 186 R CB -1.580 28.722 30.300 0.004 0.000 1.093 186 R HN 0.316 nan 8.270 nan 0.000 0.448 187 L N 0.128 121.326 121.223 -0.042 0.000 1.989 187 L HA -0.184 4.250 4.340 0.157 0.000 0.211 187 L C 2.347 179.154 176.870 -0.104 0.000 1.071 187 L CA 2.589 57.423 54.840 -0.009 0.000 0.749 187 L CB -0.470 41.632 42.059 0.071 0.000 0.890 187 L HN 0.403 nan 8.230 nan 0.000 0.431 188 A N -0.890 121.671 122.820 -0.432 0.000 1.873 188 A HA -0.189 4.225 4.320 0.157 0.000 0.215 188 A C 2.096 179.394 177.584 -0.475 0.000 1.186 188 A CA 1.638 53.105 52.037 -0.951 0.000 0.616 188 A CB -0.671 17.066 19.000 -2.106 0.000 0.823 188 A HN 0.553 nan 8.150 nan 0.000 0.442 189 E N -0.396 119.699 120.200 -0.176 0.000 2.077 189 E HA -0.107 4.337 4.350 0.157 0.000 0.193 189 E C 2.057 178.650 176.600 -0.013 0.000 0.989 189 E CA 1.836 58.257 56.400 0.036 0.000 0.800 189 E CB -0.498 29.241 29.700 0.065 0.000 0.746 189 E HN 0.589 nan 8.360 nan 0.000 0.452 190 T N 0.732 115.273 114.554 -0.022 0.000 2.777 190 T HA -0.038 4.406 4.350 0.157 0.000 0.266 190 T C 1.805 176.518 174.700 0.022 0.000 1.040 190 T CA 0.769 62.871 62.100 0.004 0.000 1.141 190 T CB -0.121 68.754 68.868 0.011 0.000 0.868 190 T HN 0.068 nan 8.240 nan 0.000 0.444 191 L N -0.019 121.228 121.223 0.041 0.000 2.131 191 L HA 0.131 4.565 4.340 0.157 0.000 0.206 191 L C 2.278 179.203 176.870 0.091 0.000 1.087 191 L CA 1.082 55.978 54.840 0.093 0.000 0.767 191 L CB -0.402 41.778 42.059 0.201 0.000 0.917 191 L HN 0.260 nan 8.230 nan 0.000 0.441 192 I N -0.103 120.491 120.570 0.039 0.000 2.852 192 I HA -0.004 4.260 4.170 0.157 0.000 0.264 192 I C 1.435 177.583 176.117 0.051 0.000 1.179 192 I CA -0.234 61.098 61.300 0.053 0.000 1.480 192 I CB -0.079 37.886 38.000 -0.058 0.000 1.111 192 I HN 0.056 nan 8.210 nan 0.000 0.441 193 A N 1.039 123.865 122.820 0.010 0.000 2.546 193 A HA 0.331 4.745 4.320 0.157 0.000 0.243 193 A C 1.467 179.061 177.584 0.017 0.000 1.063 193 A CA 0.836 52.868 52.037 -0.010 0.000 0.757 193 A CB -0.522 18.467 19.000 -0.018 0.000 0.991 193 A HN 0.720 nan 8.150 nan 0.000 0.503 194 G N 1.689 110.497 108.800 0.013 0.000 2.199 194 G HA2 -0.209 3.845 3.960 0.157 0.000 0.254 194 G HA3 -0.209 3.845 3.960 0.157 0.000 0.254 194 G C 0.503 175.441 174.900 0.063 0.000 0.982 194 G CA 0.645 45.761 45.100 0.027 0.000 0.632 194 G HN 0.750 nan 8.290 nan 0.000 0.529 195 K N -0.037 120.432 120.400 0.114 0.000 2.860 195 K HA 0.302 4.716 4.320 0.157 0.000 0.204 195 K C 1.138 177.942 176.600 0.341 0.000 1.127 195 K CA 0.232 56.649 56.287 0.217 0.000 1.050 195 K CB 0.875 33.512 32.500 0.229 0.000 0.745 195 K HN 0.362 nan 8.250 nan 0.000 0.459 196 E N 0.604 120.944 120.200 0.233 0.000 2.077 196 E HA -0.181 4.263 4.350 0.157 0.000 0.193 196 E C 1.896 178.768 176.600 0.454 0.000 0.989 196 E CA 1.222 57.794 56.400 0.288 0.000 0.800 196 E CB 0.038 29.743 29.700 0.008 0.000 0.746 196 E HN 0.063 nan 8.360 nan 0.000 0.452 197 R N 0.277 120.969 120.500 0.320 0.000 2.075 197 R HA -0.090 4.344 4.340 0.157 0.000 0.232 197 R C 1.959 178.423 176.300 0.274 0.000 1.126 197 R CA 1.208 57.464 56.100 0.261 0.000 0.963 197 R CB -0.864 29.545 30.300 0.182 0.000 0.858 197 R HN 0.272 nan 8.270 nan 0.000 0.435 198 F N 0.069 120.135 119.950 0.194 0.000 2.095 198 F HA -0.152 4.467 4.527 0.154 0.000 0.298 198 F C 1.858 177.815 175.800 0.262 0.000 1.104 198 F CA 1.825 59.943 58.000 0.195 0.000 1.232 198 F CB -0.683 38.428 39.000 0.184 0.000 0.987 198 F HN 0.128 nan 8.300 nan 0.000 0.475 199 F N 0.329 120.448 119.950 0.281 0.000 2.134 199 F HA -0.158 4.463 4.527 0.157 0.000 0.299 199 F C 1.995 177.918 175.800 0.205 0.000 1.097 199 F CA 1.603 59.746 58.000 0.239 0.000 1.264 199 F CB -0.755 38.506 39.000 0.435 0.000 1.001 199 F HN 0.083 nan 8.300 nan 0.000 0.479 200 L N 0.858 122.165 121.223 0.139 0.000 2.056 200 L HA -0.161 4.273 4.340 0.157 0.000 0.207 200 L C 2.398 179.138 176.870 -0.217 0.000 1.078 200 L CA 2.165 56.935 54.840 -0.116 0.000 0.749 200 L CB -1.075 40.874 42.059 -0.183 0.000 0.901 200 L HN 0.378 nan 8.230 nan 0.000 0.433 201 E N -1.566 118.534 120.200 -0.167 0.000 2.058 201 E HA -0.345 4.099 4.350 0.157 0.000 0.194 201 E C 2.206 178.652 176.600 -0.255 0.000 0.997 201 E CA 1.528 57.800 56.400 -0.213 0.000 0.801 201 E CB -0.222 29.399 29.700 -0.131 0.000 0.746 201 E HN 0.728 nan 8.360 nan 0.000 0.450 202 H N -0.975 117.866 119.070 -0.381 0.000 2.321 202 H HA -0.164 4.485 4.556 0.156 0.000 0.300 202 H C 1.820 176.996 175.328 -0.253 0.000 1.087 202 H CA 2.135 57.978 56.048 -0.342 0.000 1.319 202 H CB -0.323 29.189 29.762 -0.417 0.000 1.379 202 H HN 0.276 nan 8.280 nan 0.000 0.501 203 F N 0.365 120.102 119.950 -0.354 0.000 2.102 203 F HA -0.146 4.479 4.527 0.163 0.000 0.298 203 F C 2.163 177.955 175.800 -0.014 0.000 1.105 203 F CA 1.640 59.510 58.000 -0.216 0.000 1.239 203 F CB -0.299 38.463 39.000 -0.396 0.000 0.991 203 F HN 0.178 nan 8.300 nan 0.000 0.474 204 I N 0.290 120.796 120.570 -0.106 0.000 2.142 204 I HA -0.313 3.951 4.170 0.157 0.000 0.240 204 I C 2.294 178.259 176.117 -0.254 0.000 1.078 204 I CA 1.539 62.600 61.300 -0.399 0.000 1.343 204 I CB -0.494 36.807 38.000 -1.165 0.000 1.046 204 I HN 0.082 nan 8.210 nan 0.000 0.405 205 K N 0.575 120.774 120.400 -0.336 0.000 2.148 205 K HA -0.134 4.280 4.320 0.157 0.000 0.204 205 K C 2.166 178.643 176.600 -0.204 0.000 1.050 205 K CA 1.730 57.875 56.287 -0.237 0.000 0.942 205 K CB -0.228 32.131 32.500 -0.235 0.000 0.724 205 K HN 0.392 nan 8.250 nan 0.000 0.446 206 S N 0.134 115.639 115.700 -0.325 0.000 2.474 206 S HA -0.115 4.449 4.470 0.157 0.000 0.235 206 S C 1.176 175.500 174.600 -0.459 0.000 0.997 206 S CA 0.865 58.821 58.200 -0.406 0.000 0.949 206 S CB -0.262 62.634 63.200 -0.507 0.000 0.766 206 S HN 0.382 nan 8.310 nan 0.000 0.517 207 H N 0.824 119.776 119.070 -0.196 0.000 2.594 207 H HA 0.668 5.318 4.556 0.158 0.000 0.279 207 H C 0.575 175.910 175.328 0.013 0.000 1.042 207 H CA 0.262 56.195 56.048 -0.192 0.000 1.177 207 H CB 0.522 30.016 29.762 -0.446 0.000 1.524 207 H HN 0.553 nan 8.280 nan 0.000 0.537 208 A N -0.380 122.563 122.820 0.205 0.000 2.320 208 A HA 0.492 4.906 4.320 0.157 0.000 0.334 208 A C 0.790 178.442 177.584 0.113 0.000 1.147 208 A CA -0.466 51.739 52.037 0.279 0.000 0.820 208 A CB 1.176 20.387 19.000 0.352 0.000 1.218 208 A HN 0.260 nan 8.150 nan 0.000 0.482 209 S N 0.459 116.228 115.700 0.115 0.000 2.404 209 S HA 0.011 4.575 4.470 0.157 0.000 0.223 209 S C 0.834 175.475 174.600 0.068 0.000 1.040 209 S CA 0.576 58.812 58.200 0.061 0.000 0.957 209 S CB -0.090 63.138 63.200 0.046 0.000 0.826 209 S HN 0.740 nan 8.310 nan 0.000 0.491 210 N N 1.862 120.626 118.700 0.107 0.000 2.558 210 N HA 0.172 5.006 4.740 0.157 0.000 0.242 210 N C 0.572 176.171 175.510 0.149 0.000 0.979 210 N CA 0.011 53.115 53.050 0.091 0.000 0.931 210 N CB 1.364 39.886 38.487 0.059 0.000 1.122 210 N HN 0.235 nan 8.380 nan 0.000 0.508 211 T N -0.694 113.932 114.554 0.120 0.000 3.055 211 T HA -0.028 4.416 4.350 0.157 0.000 0.265 211 T C 1.218 176.010 174.700 0.152 0.000 1.111 211 T CA 0.453 62.648 62.100 0.158 0.000 1.118 211 T CB 0.115 69.019 68.868 0.061 0.000 0.909 211 T HN 0.383 nan 8.240 nan 0.000 0.501 212 E N 1.937 122.184 120.200 0.078 0.000 2.204 212 E HA -0.105 4.339 4.350 0.157 0.000 0.195 212 E C 2.142 178.743 176.600 0.003 0.000 0.990 212 E CA 1.327 57.749 56.400 0.037 0.000 0.821 212 E CB -0.168 29.540 29.700 0.013 0.000 0.750 212 E HN 0.650 nan 8.360 nan 0.000 0.477 213 V N -1.571 118.315 119.914 -0.046 0.000 3.380 213 V HA 0.042 4.256 4.120 0.157 0.000 0.268 213 V C 0.670 176.533 176.094 -0.385 0.000 1.168 213 V CA 0.462 62.629 62.300 -0.221 0.000 1.156 213 V CB -1.031 30.597 31.823 -0.324 0.000 0.785 213 V HN -0.017 nan 8.190 nan 0.000 0.487 214 F N 2.692 122.615 119.950 -0.045 0.000 2.291 214 F HA 0.577 5.197 4.527 0.156 0.000 0.368 214 F C 1.085 176.863 175.800 -0.037 0.000 1.085 214 F CA -0.448 57.518 58.000 -0.056 0.000 1.165 214 F CB 0.802 39.733 39.000 -0.114 0.000 1.429 214 F HN 0.169 nan 8.300 nan 0.000 0.503 215 S N 1.119 116.870 115.700 0.084 0.000 2.584 215 S HA 0.114 4.678 4.470 0.157 0.000 0.270 215 S C 1.265 175.905 174.600 0.067 0.000 1.346 215 S CA -0.744 57.489 58.200 0.055 0.000 1.018 215 S CB 1.045 64.257 63.200 0.020 0.000 0.899 215 S HN 0.546 nan 8.310 nan 0.000 0.542 216 E N 1.043 121.268 120.200 0.042 0.000 2.118 216 E HA -0.183 4.261 4.350 0.157 0.000 0.195 216 E C 2.055 178.668 176.600 0.021 0.000 0.992 216 E CA 1.232 57.653 56.400 0.034 0.000 0.804 216 E CB -0.370 29.345 29.700 0.026 0.000 0.741 216 E HN 0.750 nan 8.360 nan 0.000 0.458 217 R N 1.218 121.722 120.500 0.006 0.000 2.081 217 R HA -0.113 4.321 4.340 0.157 0.000 0.235 217 R C 2.300 178.578 176.300 -0.035 0.000 1.131 217 R CA 0.909 56.995 56.100 -0.023 0.000 0.960 217 R CB -0.876 29.404 30.300 -0.033 0.000 0.856 217 R HN 0.193 nan 8.270 nan 0.000 0.436 218 L N 0.223 121.448 121.223 0.002 0.000 2.046 218 L HA -0.042 4.392 4.340 0.157 0.000 0.208 218 L C 1.951 178.855 176.870 0.057 0.000 1.077 218 L CA 1.706 56.552 54.840 0.010 0.000 0.747 218 L CB -0.428 41.691 42.059 0.100 0.000 0.896 218 L HN 0.308 nan 8.230 nan 0.000 0.432 219 L N -0.808 120.478 121.223 0.105 0.000 2.083 219 L HA -0.198 4.236 4.340 0.157 0.000 0.209 219 L C 2.238 179.140 176.870 0.053 0.000 1.083 219 L CA 1.143 56.039 54.840 0.094 0.000 0.752 219 L CB -0.873 41.211 42.059 0.041 0.000 0.899 219 L HN 0.269 nan 8.230 nan 0.000 0.433 220 D N 0.281 120.688 120.400 0.010 0.000 2.104 220 D HA -0.176 4.558 4.640 0.157 0.000 0.194 220 D C 2.388 178.644 176.300 -0.073 0.000 0.994 220 D CA 1.258 55.247 54.000 -0.019 0.000 0.830 220 D CB -0.213 40.562 40.800 -0.043 0.000 0.959 220 D HN 0.260 nan 8.370 nan 0.000 0.452 221 L N -0.362 120.767 121.223 -0.157 0.000 2.017 221 L HA -0.211 4.223 4.340 0.157 0.000 0.208 221 L C 2.531 179.289 176.870 -0.187 0.000 1.073 221 L CA 1.079 55.716 54.840 -0.338 0.000 0.745 221 L CB -0.541 41.223 42.059 -0.493 0.000 0.894 221 L HN 0.056 nan 8.230 nan 0.000 0.432 222 Y N -0.011 120.341 120.300 0.087 0.000 2.181 222 Y HA -0.200 4.442 4.550 0.152 0.000 0.288 222 Y C 2.629 178.550 175.900 0.035 0.000 1.146 222 Y CA 0.942 59.097 58.100 0.092 0.000 1.164 222 Y CB -0.901 37.509 38.460 -0.083 0.000 0.982 222 Y HN 0.124 nan 8.280 nan 0.000 0.515 223 A N 0.793 123.726 122.820 0.187 0.000 1.930 223 A HA -0.200 4.215 4.320 0.157 0.000 0.217 223 A C 2.347 180.075 177.584 0.239 0.000 1.175 223 A CA 1.747 53.960 52.037 0.293 0.000 0.627 223 A CB -0.676 18.457 19.000 0.223 0.000 0.815 223 A HN 0.551 nan 8.150 nan 0.000 0.443 224 R N -0.771 119.770 120.500 0.068 0.000 2.115 224 R HA -0.048 4.386 4.340 0.157 0.000 0.230 224 R C 2.180 178.468 176.300 -0.020 0.000 1.111 224 R CA 1.815 57.904 56.100 -0.017 0.000 0.976 224 R CB -0.625 29.613 30.300 -0.104 0.000 0.870 224 R HN 0.360 nan 8.270 nan 0.000 0.445 225 S N 0.873 116.590 115.700 0.028 0.000 2.345 225 S HA -0.191 4.373 4.470 0.157 0.000 0.219 225 S C 1.855 176.512 174.600 0.095 0.000 1.031 225 S CA 0.950 59.192 58.200 0.070 0.000 0.984 225 S CB -0.448 62.892 63.200 0.234 0.000 0.874 225 S HN 0.704 nan 8.310 nan 0.000 0.451 226 Y N 0.449 120.719 120.300 -0.050 0.000 2.561 226 Y HA 0.430 5.078 4.550 0.164 0.000 0.291 226 Y C 1.914 177.732 175.900 -0.137 0.000 1.141 226 Y CA 0.510 58.536 58.100 -0.124 0.000 1.303 226 Y CB -0.392 37.950 38.460 -0.198 0.000 1.015 226 Y HN 0.278 nan 8.280 nan 0.000 0.547 227 A N 1.247 123.895 122.820 -0.287 0.000 2.119 227 A HA 0.020 4.434 4.320 0.157 0.000 0.216 227 A C 1.077 178.507 177.584 -0.257 0.000 1.152 227 A CA -0.082 51.738 52.037 -0.362 0.000 0.708 227 A CB -0.386 18.506 19.000 -0.181 0.000 0.805 227 A HN 0.419 nan 8.150 nan 0.000 0.460 228 K N 0.534 120.797 120.400 -0.228 0.000 2.491 228 K HA 0.061 4.475 4.320 0.157 0.000 0.279 228 K C -1.901 174.521 176.600 -0.296 0.000 1.026 228 K CA -0.963 55.171 56.287 -0.255 0.000 1.070 228 K CB 0.390 32.675 32.500 -0.358 0.000 0.887 228 K HN 0.045 nan 8.250 nan 0.000 0.481 229 P HA -0.231 nan 4.420 nan 0.000 0.216 229 P C 1.053 178.291 177.300 -0.105 0.000 1.153 229 P CA 1.381 64.407 63.100 -0.123 0.000 0.858 229 P CB -0.062 31.614 31.700 -0.040 0.000 0.789 230 H N -2.139 116.913 119.070 -0.030 0.000 2.457 230 H HA 0.128 4.685 4.556 0.001 0.000 0.294 230 H C 1.283 176.608 175.328 -0.005 0.000 1.064 230 H CA 1.230 57.274 56.048 -0.006 0.000 1.330 230 H CB -0.680 29.094 29.762 0.021 0.000 1.395 230 H HN 0.023 nan 8.280 nan 0.000 0.541 231 S N 0.884 116.327 115.700 -0.429 0.000 2.425 231 S HA -0.025 4.539 4.470 0.157 0.000 0.225 231 S C 2.160 176.635 174.600 -0.208 0.000 1.024 231 S CA 0.494 58.573 58.200 -0.200 0.000 0.951 231 S CB -0.146 62.920 63.200 -0.223 0.000 0.796 231 S HN 0.203 nan 8.310 nan 0.000 0.498 232 L N 3.237 124.270 121.223 -0.317 0.000 2.017 232 L HA -0.054 4.380 4.340 0.157 0.000 0.208 232 L C 2.045 178.618 176.870 -0.495 0.000 1.073 232 L CA 1.667 56.225 54.840 -0.471 0.000 0.745 232 L CB -0.810 41.011 42.059 -0.396 0.000 0.894 232 L HN 0.335 nan 8.230 nan 0.000 0.432 233 N N -0.404 118.159 118.700 -0.229 0.000 2.106 233 N HA -0.205 4.629 4.740 0.157 0.000 0.188 233 N C 1.814 177.194 175.510 -0.218 0.000 1.029 233 N CA 1.424 54.388 53.050 -0.143 0.000 0.848 233 N CB 0.005 38.466 38.487 -0.043 0.000 1.007 233 N HN 0.448 nan 8.380 nan 0.000 0.423 234 A N 0.804 123.544 122.820 -0.133 0.000 1.917 234 A HA -0.139 4.276 4.320 0.157 0.000 0.219 234 A C 2.487 180.019 177.584 -0.088 0.000 1.182 234 A CA 2.008 53.976 52.037 -0.115 0.000 0.633 234 A CB -0.940 18.216 19.000 0.259 0.000 0.819 234 A HN 0.458 nan 8.150 nan 0.000 0.448 235 S N -0.485 115.169 115.700 -0.076 0.000 2.372 235 S HA -0.196 4.368 4.470 0.157 0.000 0.227 235 S C 1.514 176.150 174.600 0.060 0.000 1.044 235 S CA 1.950 60.152 58.200 0.004 0.000 1.050 235 S CB -0.555 62.421 63.200 -0.374 0.000 0.901 235 S HN 0.583 nan 8.310 nan 0.000 0.447 236 F N 1.380 121.330 119.950 -0.001 0.000 2.512 236 F HA 0.180 4.806 4.527 0.165 0.000 0.296 236 F C 2.306 178.115 175.800 0.015 0.000 1.110 236 F CA -0.092 57.882 58.000 -0.043 0.000 1.446 236 F CB -0.724 38.122 39.000 -0.257 0.000 1.092 236 F HN 0.084 nan 8.300 nan 0.000 0.554 237 E N -0.280 119.832 120.200 -0.145 0.000 2.153 237 E HA -0.210 4.234 4.350 0.157 0.000 0.194 237 E C 2.037 178.470 176.600 -0.277 0.000 0.988 237 E CA 1.126 57.254 56.400 -0.453 0.000 0.811 237 E CB -0.621 28.270 29.700 -1.348 0.000 0.746 237 E HN 0.445 nan 8.360 nan 0.000 0.466 238 Y N -0.276 120.009 120.300 -0.024 0.000 2.207 238 Y HA -0.222 4.421 4.550 0.155 0.000 0.287 238 Y C 2.070 178.006 175.900 0.060 0.000 1.156 238 Y CA 1.279 59.441 58.100 0.104 0.000 1.182 238 Y CB -0.613 37.877 38.460 0.051 0.000 0.979 238 Y HN 0.155 nan 8.280 nan 0.000 0.521 239 Y N -1.060 119.443 120.300 0.339 0.000 2.337 239 Y HA -0.058 4.583 4.550 0.153 0.000 0.293 239 Y C 2.251 178.226 175.900 0.125 0.000 1.123 239 Y CA 0.701 58.955 58.100 0.257 0.000 1.201 239 Y CB -0.267 38.384 38.460 0.317 0.000 1.011 239 Y HN -0.103 nan 8.280 nan 0.000 0.545 240 R N -0.113 120.528 120.500 0.235 0.000 2.189 240 R HA -0.029 4.405 4.340 0.157 0.000 0.223 240 R C 1.920 178.274 176.300 0.091 0.000 1.092 240 R CA 0.927 57.105 56.100 0.130 0.000 0.989 240 R CB -0.238 30.109 30.300 0.078 0.000 0.876 240 R HN 0.244 nan 8.270 nan 0.000 0.457 241 A N 0.569 123.444 122.820 0.092 0.000 2.308 241 A HA 0.034 4.448 4.320 0.157 0.000 0.217 241 A C 1.768 179.365 177.584 0.020 0.000 1.216 241 A CA -0.081 52.004 52.037 0.080 0.000 0.864 241 A CB 0.011 19.090 19.000 0.133 0.000 0.902 241 A HN 0.157 nan 8.150 nan 0.000 0.499 242 L N 0.775 121.974 121.223 -0.040 0.000 2.012 242 L HA -0.188 4.246 4.340 0.157 0.000 0.210 242 L C 1.740 178.510 176.870 -0.166 0.000 1.073 242 L CA 2.397 57.092 54.840 -0.242 0.000 0.748 242 L CB -0.945 40.876 42.059 -0.396 0.000 0.891 242 L HN 0.510 nan 8.230 nan 0.000 0.431 243 N N -0.966 117.715 118.700 -0.033 0.000 2.166 243 N HA -0.238 4.596 4.740 0.157 0.000 0.186 243 N C 1.765 177.294 175.510 0.031 0.000 1.019 243 N CA 1.171 54.248 53.050 0.046 0.000 0.856 243 N CB -0.106 38.435 38.487 0.090 0.000 0.993 243 N HN 0.528 nan 8.380 nan 0.000 0.426 244 E N 0.628 120.841 120.200 0.022 0.000 2.077 244 E HA -0.135 4.309 4.350 0.157 0.000 0.193 244 E C 1.566 178.177 176.600 0.019 0.000 0.989 244 E CA 1.015 57.434 56.400 0.032 0.000 0.800 244 E CB 0.140 29.868 29.700 0.046 0.000 0.746 244 E HN 0.205 nan 8.360 nan 0.000 0.452 245 S N 0.070 115.760 115.700 -0.017 0.000 2.368 245 S HA -0.150 4.414 4.470 0.157 0.000 0.225 245 S C 2.037 176.607 174.600 -0.050 0.000 1.030 245 S CA 1.168 59.346 58.200 -0.036 0.000 0.999 245 S CB -0.225 62.905 63.200 -0.115 0.000 0.844 245 S HN 0.161 nan 8.310 nan 0.000 0.459 246 V N 2.142 122.000 119.914 -0.093 0.000 2.287 246 V HA -0.234 3.980 4.120 0.157 0.000 0.248 246 V C 2.478 178.589 176.094 0.029 0.000 1.053 246 V CA 1.799 64.066 62.300 -0.056 0.000 1.027 246 V CB -0.636 31.162 31.823 -0.041 0.000 0.646 246 V HN 0.407 nan 8.190 nan 0.000 0.447 247 R N -0.528 120.000 120.500 0.047 0.000 2.075 247 R HA -0.175 4.259 4.340 0.157 0.000 0.232 247 R C 2.422 178.758 176.300 0.061 0.000 1.126 247 R CA 1.534 57.670 56.100 0.059 0.000 0.963 247 R CB -0.348 29.985 30.300 0.055 0.000 0.858 247 R HN 0.611 nan 8.270 nan 0.000 0.435 248 Q N 0.301 120.138 119.800 0.061 0.000 2.096 248 Q HA -0.133 4.301 4.340 0.157 0.000 0.204 248 Q C 1.665 177.732 176.000 0.112 0.000 0.982 248 Q CA 1.354 57.202 55.803 0.076 0.000 0.850 248 Q CB -0.079 28.706 28.738 0.078 0.000 0.901 248 Q HN 0.302 nan 8.270 nan 0.000 0.422 249 N N 0.261 119.042 118.700 0.135 0.000 2.396 249 N HA -0.059 4.775 4.740 0.157 0.000 0.180 249 N C 1.419 177.040 175.510 0.184 0.000 1.028 249 N CA 1.030 54.217 53.050 0.228 0.000 0.893 249 N CB -0.225 38.379 38.487 0.193 0.000 0.967 249 N HN 0.234 nan 8.380 nan 0.000 0.440 250 A N 1.037 123.924 122.820 0.111 0.000 1.972 250 A HA -0.114 4.300 4.320 0.157 0.000 0.219 250 A C 2.045 179.671 177.584 0.069 0.000 1.169 250 A CA 1.195 53.279 52.037 0.078 0.000 0.635 250 A CB -0.106 18.932 19.000 0.063 0.000 0.810 250 A HN 0.096 nan 8.150 nan 0.000 0.446 251 E N -0.097 120.149 120.200 0.077 0.000 2.086 251 E HA 0.016 4.460 4.350 0.157 0.000 0.190 251 E C 2.083 178.727 176.600 0.074 0.000 0.975 251 E CA 0.558 56.994 56.400 0.060 0.000 0.813 251 E CB -0.401 29.328 29.700 0.048 0.000 0.768 251 E HN 0.656 nan 8.360 nan 0.000 0.457 252 L N 0.712 122.004 121.223 0.115 0.000 2.131 252 L HA -0.117 4.317 4.340 0.157 0.000 0.210 252 L C 2.310 179.281 176.870 0.167 0.000 1.092 252 L CA 1.119 56.032 54.840 0.122 0.000 0.759 252 L CB -0.501 41.646 42.059 0.147 0.000 0.903 252 L HN 0.025 nan 8.230 nan 0.000 0.435 253 A N -0.263 122.686 122.820 0.214 0.000 2.239 253 A HA -0.119 4.295 4.320 0.157 0.000 0.209 253 A C 2.098 179.699 177.584 0.028 0.000 1.171 253 A CA 0.803 52.937 52.037 0.161 0.000 0.768 253 A CB -0.352 18.655 19.000 0.012 0.000 0.790 253 A HN 0.336 nan 8.150 nan 0.000 0.478 254 K N -0.225 120.195 120.400 0.032 0.000 2.362 254 K HA -0.035 4.379 4.320 0.157 0.000 0.200 254 K C -0.231 176.375 176.600 0.009 0.000 1.046 254 K CA 0.870 57.161 56.287 0.006 0.000 0.952 254 K CB -0.069 32.436 32.500 0.009 0.000 0.753 254 K HN 0.328 nan 8.250 nan 0.000 0.466 255 T N 1.425 115.998 114.554 0.031 0.000 2.756 255 T HA 0.215 4.659 4.350 0.157 0.000 0.290 255 T C -0.320 174.412 174.700 0.055 0.000 0.985 255 T CA -0.595 61.521 62.100 0.027 0.000 0.955 255 T CB 1.504 70.380 68.868 0.012 0.000 0.930 255 T HN 0.091 nan 8.240 nan 0.000 0.451 256 R N 2.845 123.368 120.500 0.038 0.000 2.643 256 R HA 0.311 4.745 4.340 0.157 0.000 0.270 256 R C -0.247 176.097 176.300 0.073 0.000 1.061 256 R CA -0.406 55.729 56.100 0.058 0.000 1.107 256 R CB 0.304 30.621 30.300 0.027 0.000 0.999 256 R HN 0.569 nan 8.270 nan 0.000 0.460 257 L N 4.196 125.489 121.223 0.116 0.000 2.367 257 L HA 0.072 4.506 4.340 0.157 0.000 0.275 257 L C 0.982 177.880 176.870 0.045 0.000 1.129 257 L CA -0.099 54.791 54.840 0.084 0.000 0.839 257 L CB 1.319 43.452 42.059 0.123 0.000 1.133 257 L HN 0.654 nan 8.230 nan 0.000 0.453 258 Q N 2.559 122.369 119.800 0.017 0.000 2.317 258 Q HA 0.167 4.602 4.340 0.157 0.000 0.220 258 Q C 0.293 176.296 176.000 0.005 0.000 0.873 258 Q CA 0.151 55.960 55.803 0.010 0.000 0.936 258 Q CB 0.607 29.345 28.738 0.001 0.000 1.105 258 Q HN 0.646 nan 8.270 nan 0.000 0.520 259 M N 0.672 120.269 119.600 -0.005 0.000 2.228 259 M HA 0.446 5.020 4.480 0.157 0.000 0.326 259 M C -2.514 173.802 176.300 0.028 0.000 1.122 259 M CA -1.834 53.461 55.300 -0.009 0.000 1.161 259 M CB -0.444 32.132 32.600 -0.040 0.000 1.437 259 M HN -0.319 nan 8.290 nan 0.000 0.465 260 P HA 0.189 nan 4.420 nan 0.000 0.263 260 P C -0.959 176.507 177.300 0.276 0.000 1.195 260 P CA 0.429 63.611 63.100 0.138 0.000 0.762 260 P CB 0.352 32.082 31.700 0.050 0.000 0.799 261 T N 3.877 118.587 114.554 0.260 0.000 2.876 261 T HA 0.652 5.096 4.350 0.157 0.000 0.289 261 T C -0.530 174.071 174.700 -0.164 0.000 1.014 261 T CA -0.535 61.616 62.100 0.086 0.000 0.986 261 T CB 1.218 70.073 68.868 -0.022 0.000 1.021 261 T HN 0.316 nan 8.240 nan 0.000 0.458 262 M N 3.057 122.349 119.600 -0.513 0.000 2.395 262 M HA 0.545 5.119 4.480 0.157 0.000 0.307 262 M C -0.664 175.464 176.300 -0.286 0.000 1.091 262 M CA -0.520 54.390 55.300 -0.651 0.000 0.919 262 M CB 1.818 33.611 32.600 -1.346 0.000 1.662 262 M HN 0.788 nan 8.290 nan 0.000 0.440 263 T N 2.975 117.429 114.554 -0.167 0.000 2.895 263 T HA 0.756 5.200 4.350 0.157 0.000 0.283 263 T C -0.674 174.020 174.700 -0.010 0.000 1.014 263 T CA -0.809 61.271 62.100 -0.034 0.000 1.037 263 T CB 1.278 70.153 68.868 0.012 0.000 1.006 263 T HN 0.674 nan 8.240 nan 0.000 0.468 264 L N 1.476 122.723 121.223 0.041 0.000 2.381 264 L HA 0.868 5.302 4.340 0.157 0.000 0.268 264 L C -0.234 176.668 176.870 0.053 0.000 0.997 264 L CA -1.263 53.609 54.840 0.053 0.000 0.818 264 L CB 2.100 44.179 42.059 0.033 0.000 1.310 264 L HN 1.044 nan 8.230 nan 0.000 0.416 265 A N 0.932 123.784 122.820 0.053 0.000 2.572 265 A HA 0.801 5.215 4.320 0.157 0.000 0.295 265 A C -0.464 177.141 177.584 0.035 0.000 1.072 265 A CA -0.345 51.724 52.037 0.054 0.000 0.691 265 A CB 1.649 20.704 19.000 0.092 0.000 1.291 265 A HN 0.732 nan 8.150 nan 0.000 0.404 266 G N -0.372 108.442 108.800 0.024 0.000 2.390 266 G HA2 0.452 4.506 3.960 0.157 0.000 0.270 266 G HA3 0.452 4.506 3.960 0.157 0.000 0.270 266 G C 0.793 175.713 174.900 0.032 0.000 1.211 266 G CA 0.278 45.389 45.100 0.018 0.000 0.842 266 G HN 1.466 nan 8.290 nan 0.000 0.519 267 G N 0.982 109.799 108.800 0.028 0.000 2.939 267 G HA2 0.395 4.449 3.960 0.157 0.000 0.210 267 G HA3 0.395 4.449 3.960 0.157 0.000 0.210 267 G C 0.840 175.753 174.900 0.021 0.000 1.160 267 G CA 0.596 45.714 45.100 0.029 0.000 0.770 267 G HN 0.915 nan 8.290 nan 0.000 0.543 268 G N -0.326 108.484 108.800 0.017 0.000 2.537 268 G HA2 0.538 4.592 3.960 0.157 0.000 0.297 268 G HA3 0.538 4.592 3.960 0.157 0.000 0.297 268 G C 0.231 175.133 174.900 0.003 0.000 1.310 268 G CA -0.008 45.099 45.100 0.011 0.000 1.027 268 G HN 0.482 nan 8.290 nan 0.000 0.505 269 A N -1.576 121.240 122.820 -0.007 0.000 2.546 269 A HA 0.495 4.909 4.320 0.157 0.000 0.243 269 A C 1.578 179.142 177.584 -0.034 0.000 1.063 269 A CA 1.397 53.417 52.037 -0.028 0.000 0.757 269 A CB -0.481 18.496 19.000 -0.039 0.000 0.991 269 A HN 2.542 nan 8.150 nan 0.000 0.503 270 G N 1.486 110.247 108.800 -0.065 0.000 2.241 270 G HA2 -0.017 4.037 3.960 0.157 0.000 0.244 270 G HA3 -0.017 4.037 3.960 0.157 0.000 0.244 270 G C 0.936 175.814 174.900 -0.038 0.000 0.998 270 G CA 0.464 45.512 45.100 -0.086 0.000 0.621 270 G HN 1.941 nan 8.290 nan 0.000 0.519 271 G N -0.948 107.849 108.800 -0.005 0.000 2.547 271 G HA2 0.555 4.609 3.960 0.157 0.000 0.291 271 G HA3 0.555 4.609 3.960 0.157 0.000 0.291 271 G C 1.003 175.927 174.900 0.040 0.000 1.211 271 G CA 0.023 45.139 45.100 0.026 0.000 0.950 271 G HN 0.058 nan 8.290 nan 0.000 0.504 272 M N 0.358 120.003 119.600 0.075 0.000 2.510 272 M HA 0.170 4.744 4.480 0.157 0.000 0.256 272 M C 1.843 178.234 176.300 0.151 0.000 1.132 272 M CA 0.842 56.207 55.300 0.109 0.000 1.105 272 M CB -0.987 31.701 32.600 0.147 0.000 1.375 272 M HN 0.976 nan 8.290 nan 0.000 0.477 273 G N 1.825 110.692 108.800 0.111 0.000 2.611 273 G HA2 -0.410 3.644 3.960 0.157 0.000 0.301 273 G HA3 -0.410 3.644 3.960 0.157 0.000 0.301 273 G C 0.799 175.774 174.900 0.125 0.000 1.233 273 G CA 1.516 46.676 45.100 0.100 0.000 0.993 273 G HN 0.431 nan 8.290 nan 0.000 0.553 274 T N -1.548 113.073 114.554 0.112 0.000 3.072 274 T HA 0.112 4.556 4.350 0.157 0.000 0.266 274 T C 2.040 176.812 174.700 0.119 0.000 1.127 274 T CA 1.819 63.972 62.100 0.088 0.000 1.107 274 T CB -0.130 68.769 68.868 0.051 0.000 0.910 274 T HN 0.900 nan 8.240 nan 0.000 0.513 275 F N 2.168 122.144 119.950 0.043 0.000 2.126 275 F HA -0.076 4.545 4.527 0.157 0.000 0.299 275 F C 2.479 178.319 175.800 0.068 0.000 1.096 275 F CA 1.641 59.676 58.000 0.058 0.000 1.255 275 F CB -0.516 38.547 39.000 0.104 0.000 0.997 275 F HN 0.163 nan 8.300 nan 0.000 0.479 276 Q N 0.343 120.339 119.800 0.326 0.000 2.020 276 Q HA -0.206 4.228 4.340 0.157 0.000 0.202 276 Q C 2.117 178.154 176.000 0.061 0.000 0.982 276 Q CA 2.217 58.165 55.803 0.241 0.000 0.838 276 Q CB -0.720 28.139 28.738 0.202 0.000 0.899 276 Q HN 0.505 nan 8.270 nan 0.000 0.423 277 L N 0.400 121.639 121.223 0.025 0.000 2.056 277 L HA -0.114 4.320 4.340 0.157 0.000 0.207 277 L C 1.872 178.709 176.870 -0.054 0.000 1.078 277 L CA 1.818 56.646 54.840 -0.019 0.000 0.749 277 L CB -0.531 41.507 42.059 -0.034 0.000 0.901 277 L HN 0.193 nan 8.230 nan 0.000 0.433 278 E N -0.326 119.817 120.200 -0.095 0.000 2.077 278 E HA -0.293 4.151 4.350 0.157 0.000 0.193 278 E C 2.044 178.540 176.600 -0.174 0.000 0.989 278 E CA 1.467 57.787 56.400 -0.134 0.000 0.800 278 E CB -0.303 29.303 29.700 -0.157 0.000 0.746 278 E HN 0.710 nan 8.360 nan 0.000 0.452 279 Q N -0.101 119.519 119.800 -0.299 0.000 2.046 279 Q HA -0.155 4.279 4.340 0.157 0.000 0.200 279 Q C 2.144 178.165 176.000 0.035 0.000 0.975 279 Q CA 1.492 57.169 55.803 -0.211 0.000 0.836 279 Q CB -0.087 28.433 28.738 -0.363 0.000 0.896 279 Q HN 0.115 nan 8.270 nan 0.000 0.428 280 M N 0.978 120.586 119.600 0.014 0.000 2.213 280 M HA -0.126 4.448 4.480 0.157 0.000 0.263 280 M C 1.475 177.843 176.300 0.113 0.000 1.062 280 M CA 1.672 57.022 55.300 0.083 0.000 1.105 280 M CB -0.008 32.622 32.600 0.049 0.000 1.385 280 M HN 0.057 nan 8.290 nan 0.000 0.417 281 K N -0.600 119.828 120.400 0.046 0.000 2.211 281 K HA -0.058 4.356 4.320 0.157 0.000 0.204 281 K C 1.764 178.386 176.600 0.036 0.000 1.047 281 K CA 1.216 57.520 56.287 0.028 0.000 0.935 281 K CB -0.323 32.171 32.500 -0.009 0.000 0.728 281 K HN 0.466 nan 8.250 nan 0.000 0.452 282 A N -0.287 122.567 122.820 0.056 0.000 2.119 282 A HA -0.053 4.361 4.320 0.157 0.000 0.216 282 A C 1.284 178.815 177.584 -0.088 0.000 1.152 282 A CA 0.840 52.861 52.037 -0.026 0.000 0.708 282 A CB -0.164 18.794 19.000 -0.070 0.000 0.805 282 A HN 0.251 nan 8.150 nan 0.000 0.460 283 Y N -1.104 119.193 120.300 -0.004 0.000 2.524 283 Y HA 0.520 5.164 4.550 0.157 0.000 0.270 283 Y C 1.183 177.115 175.900 0.053 0.000 1.094 283 Y CA 0.243 58.365 58.100 0.037 0.000 1.276 283 Y CB 0.330 38.815 38.460 0.041 0.000 1.130 283 Y HN 0.251 nan 8.280 nan 0.000 0.536 284 A N -0.177 122.750 122.820 0.178 0.000 2.355 284 A HA 0.441 4.855 4.320 0.157 0.000 0.317 284 A C 0.673 178.294 177.584 0.061 0.000 1.094 284 A CA -0.506 51.598 52.037 0.111 0.000 0.764 284 A CB 1.207 20.262 19.000 0.092 0.000 1.230 284 A HN 0.086 nan 8.150 nan 0.000 0.448 285 E N 0.435 120.663 120.200 0.046 0.000 2.152 285 E HA -0.091 4.353 4.350 0.157 0.000 0.192 285 E C -0.521 176.096 176.600 0.028 0.000 0.983 285 E CA 1.054 57.471 56.400 0.029 0.000 0.818 285 E CB 0.328 30.042 29.700 0.022 0.000 0.758 285 E HN 0.687 nan 8.360 nan 0.000 0.467 286 D N 0.271 120.693 120.400 0.036 0.000 2.404 286 D HA 0.186 4.920 4.640 0.157 0.000 0.267 286 D C -1.530 174.802 176.300 0.054 0.000 1.194 286 D CA -0.413 53.613 54.000 0.044 0.000 0.910 286 D CB 0.510 41.339 40.800 0.049 0.000 1.090 286 D HN -0.206 nan 8.370 nan 0.000 0.511 287 V N 3.171 123.105 119.914 0.032 0.000 2.841 287 V HA 0.641 4.855 4.120 0.157 0.000 0.310 287 V C -1.289 174.788 176.094 -0.028 0.000 1.090 287 V CA -0.593 61.709 62.300 0.004 0.000 0.930 287 V CB 1.986 33.805 31.823 -0.007 0.000 1.014 287 V HN 0.503 nan 8.190 nan 0.000 0.425 288 E N 4.596 124.747 120.200 -0.082 0.000 2.312 288 E HA 0.849 5.293 4.350 0.157 0.000 0.267 288 E C -0.530 175.909 176.600 -0.269 0.000 0.894 288 E CA -0.958 55.350 56.400 -0.152 0.000 0.773 288 E CB 2.626 32.259 29.700 -0.112 0.000 1.241 288 E HN 0.923 nan 8.360 nan 0.000 0.432 289 G N 1.071 109.654 108.800 -0.362 0.000 2.619 289 G HA2 0.518 4.572 3.960 0.157 0.000 0.296 289 G HA3 0.518 4.572 3.960 0.157 0.000 0.296 289 G C -1.357 173.187 174.900 -0.594 0.000 1.334 289 G CA -0.529 44.356 45.100 -0.358 0.000 0.934 289 G HN 0.523 nan 8.290 nan 0.000 0.476 290 H N -0.622 118.428 119.070 -0.033 0.000 2.806 290 H HA 0.532 5.182 4.556 0.156 0.000 0.367 290 H C -1.183 174.141 175.328 -0.006 0.000 1.136 290 H CA -0.477 55.560 56.048 -0.019 0.000 1.178 290 H CB 2.439 32.186 29.762 -0.026 0.000 1.718 290 H HN 0.326 nan 8.280 nan 0.000 0.540 291 V N 3.994 123.982 119.914 0.122 0.000 2.448 291 V HA 0.253 4.467 4.120 0.157 0.000 0.295 291 V C 0.085 176.217 176.094 0.064 0.000 1.025 291 V CA -0.692 61.653 62.300 0.076 0.000 0.859 291 V CB 1.800 33.657 31.823 0.056 0.000 0.988 291 V HN 0.449 nan 8.190 nan 0.000 0.431 292 L N 7.223 128.471 121.223 0.042 0.000 2.264 292 L HA 0.439 4.873 4.340 0.157 0.000 0.287 292 L C -2.445 174.434 176.870 0.015 0.000 1.039 292 L CA -1.706 53.145 54.840 0.020 0.000 0.829 292 L CB 1.405 43.465 42.059 0.001 0.000 1.211 292 L HN 0.388 nan 8.230 nan 0.000 0.427 293 P HA 0.133 nan 4.420 nan 0.000 0.271 293 P C 0.864 178.168 177.300 0.007 0.000 1.218 293 P CA 0.334 63.441 63.100 0.012 0.000 0.780 293 P CB 0.979 32.685 31.700 0.010 0.000 0.901 294 G N 0.422 109.228 108.800 0.009 0.000 2.159 294 G HA2 -0.211 3.843 3.960 0.157 0.000 0.256 294 G HA3 -0.211 3.843 3.960 0.157 0.000 0.256 294 G C -0.056 174.853 174.900 0.016 0.000 0.977 294 G CA -0.132 44.973 45.100 0.010 0.000 0.652 294 G HN 0.689 nan 8.290 nan 0.000 0.531 295 c N -0.541 118.070 118.600 0.018 0.000 2.626 295 c HA 0.858 5.522 4.570 0.157 0.000 0.310 295 c C 1.317 175.426 174.090 0.032 0.000 1.191 295 c CA 0.098 56.443 56.329 0.028 0.000 1.517 295 c CB 1.382 43.898 42.510 0.010 0.000 2.102 295 c HN 0.729 nan 8.230 nan 0.000 0.479 296 G N 0.206 109.040 108.800 0.058 0.000 3.365 296 G HA2 0.180 4.234 3.960 0.157 0.000 0.185 296 G HA3 0.180 4.234 3.960 0.157 0.000 0.185 296 G C 0.776 175.679 174.900 0.004 0.000 1.565 296 G CA 0.455 45.581 45.100 0.044 0.000 0.984 296 G HN 0.819 nan 8.290 nan 0.000 0.604 297 H N -1.036 117.903 119.070 -0.218 0.000 2.436 297 H HA 0.064 4.714 4.556 0.156 0.000 0.294 297 H C 0.447 175.553 175.328 -0.370 0.000 1.048 297 H CA 0.414 56.194 56.048 -0.447 0.000 1.353 297 H CB 0.017 29.242 29.762 -0.894 0.000 1.414 297 H HN 0.367 nan 8.280 nan 0.000 0.536 298 W N 1.839 123.168 121.300 0.048 0.000 1.714 298 W HA 0.263 5.016 4.660 0.155 0.000 0.363 298 W C 0.559 177.003 176.519 -0.126 0.000 0.724 298 W CA -0.493 56.867 57.345 0.025 0.000 1.804 298 W CB 0.087 29.724 29.460 0.295 0.000 1.900 298 W HN 0.120 nan 8.180 nan 0.000 0.296 299 L N 1.987 123.090 121.223 -0.201 0.000 2.042 299 L HA -0.172 4.262 4.340 0.157 0.000 0.210 299 L C -0.250 176.508 176.870 -0.186 0.000 1.076 299 L CA 1.383 56.105 54.840 -0.197 0.000 0.749 299 L CB -1.660 40.242 42.059 -0.263 0.000 0.893 299 L HN 0.056 nan 8.230 nan 0.000 0.432 300 P HA -0.142 nan 4.420 nan 0.000 0.220 300 P C 1.078 178.237 177.300 -0.234 0.000 1.148 300 P CA 1.282 64.223 63.100 -0.265 0.000 0.803 300 P CB 0.172 31.603 31.700 -0.448 0.000 0.782 301 E N -0.877 119.202 120.200 -0.202 0.000 2.132 301 E HA -0.030 4.414 4.350 0.157 0.000 0.193 301 E C 1.891 178.358 176.600 -0.220 0.000 0.951 301 E CA 0.644 56.868 56.400 -0.293 0.000 0.843 301 E CB -0.478 28.885 29.700 -0.562 0.000 0.807 301 E HN 0.287 nan 8.360 nan 0.000 0.467 302 E N -0.639 119.509 120.200 -0.088 0.000 2.152 302 E HA -0.042 4.402 4.350 0.157 0.000 0.192 302 E C 0.333 176.904 176.600 -0.048 0.000 0.983 302 E CA 0.633 57.017 56.400 -0.028 0.000 0.818 302 E CB 0.171 29.925 29.700 0.091 0.000 0.758 302 E HN 0.116 nan 8.360 nan 0.000 0.467 303 c N 0.355 118.916 118.600 -0.065 0.000 2.887 303 c HA 0.471 5.135 4.570 0.157 0.000 0.240 303 c C 1.678 175.720 174.090 -0.080 0.000 1.872 303 c CA -0.593 55.699 56.329 -0.062 0.000 1.626 303 c CB -0.703 41.776 42.510 -0.051 0.000 3.115 303 c HN 0.447 nan 8.230 nan 0.000 0.488 304 A N 1.114 123.872 122.820 -0.103 0.000 1.873 304 A HA -0.076 4.338 4.320 0.157 0.000 0.218 304 A C 2.343 179.879 177.584 -0.080 0.000 1.193 304 A CA 2.456 54.424 52.037 -0.114 0.000 0.629 304 A CB -0.665 18.245 19.000 -0.150 0.000 0.826 304 A HN 0.744 nan 8.150 nan 0.000 0.447 305 A N -0.160 122.619 122.820 -0.068 0.000 1.855 305 A HA 0.001 4.415 4.320 0.157 0.000 0.215 305 A C 0.383 177.940 177.584 -0.045 0.000 1.191 305 A CA 1.722 53.728 52.037 -0.051 0.000 0.613 305 A CB -1.590 17.384 19.000 -0.044 0.000 0.829 305 A HN 0.494 nan 8.150 nan 0.000 0.442 306 P HA -0.158 nan 4.420 nan 0.000 0.217 306 P C 1.840 179.106 177.300 -0.057 0.000 1.150 306 P CA 1.292 64.360 63.100 -0.054 0.000 0.832 306 P CB -0.241 31.426 31.700 -0.055 0.000 0.787 307 M N -0.486 119.084 119.600 -0.050 0.000 2.117 307 M HA -0.159 4.415 4.480 0.157 0.000 0.262 307 M C 1.513 177.805 176.300 -0.014 0.000 1.065 307 M CA 1.914 57.192 55.300 -0.037 0.000 1.114 307 M CB -0.505 32.070 32.600 -0.043 0.000 1.361 307 M HN -0.155 nan 8.290 nan 0.000 0.408 308 N N 0.523 119.215 118.700 -0.015 0.000 2.120 308 N HA -0.195 4.639 4.740 0.157 0.000 0.188 308 N C 1.705 177.216 175.510 0.002 0.000 1.024 308 N CA 1.385 54.437 53.050 0.002 0.000 0.852 308 N CB -0.651 37.830 38.487 -0.009 0.000 1.003 308 N HN 0.296 nan 8.380 nan 0.000 0.424 309 R N 1.233 121.725 120.500 -0.013 0.000 2.073 309 R HA 0.059 4.493 4.340 0.157 0.000 0.234 309 R C 2.068 178.362 176.300 -0.009 0.000 1.134 309 R CA 1.141 57.233 56.100 -0.012 0.000 0.952 309 R CB -0.860 29.424 30.300 -0.027 0.000 0.850 309 R HN 0.243 nan 8.270 nan 0.000 0.433 310 L N -0.482 120.721 121.223 -0.034 0.000 2.046 310 L HA -0.133 4.301 4.340 0.157 0.000 0.208 310 L C 2.357 179.254 176.870 0.045 0.000 1.077 310 L CA 1.085 55.901 54.840 -0.039 0.000 0.747 310 L CB -0.457 41.528 42.059 -0.124 0.000 0.896 310 L HN 0.036 nan 8.230 nan 0.000 0.432 311 V N 0.160 120.096 119.914 0.037 0.000 2.261 311 V HA -0.295 3.919 4.120 0.157 0.000 0.246 311 V C 2.317 178.451 176.094 0.067 0.000 1.047 311 V CA 1.905 64.242 62.300 0.060 0.000 1.015 311 V CB -0.305 31.532 31.823 0.023 0.000 0.642 311 V HN 0.296 nan 8.190 nan 0.000 0.446 312 I N 0.160 120.753 120.570 0.040 0.000 2.163 312 I HA -0.253 4.011 4.170 0.157 0.000 0.243 312 I C 2.286 178.434 176.117 0.051 0.000 1.085 312 I CA 1.704 63.030 61.300 0.043 0.000 1.347 312 I CB -0.493 37.533 38.000 0.044 0.000 1.044 312 I HN 0.327 nan 8.210 nan 0.000 0.408 313 D N 0.416 120.852 120.400 0.060 0.000 2.117 313 D HA -0.201 4.533 4.640 0.157 0.000 0.197 313 D C 1.919 178.280 176.300 0.101 0.000 0.987 313 D CA 1.231 55.269 54.000 0.063 0.000 0.829 313 D CB -0.356 40.482 40.800 0.063 0.000 0.961 313 D HN 0.238 nan 8.370 nan 0.000 0.460 314 F N 1.183 121.135 119.950 0.004 0.000 2.134 314 F HA -0.079 4.542 4.527 0.156 0.000 0.299 314 F C 2.057 177.861 175.800 0.006 0.000 1.097 314 F CA 1.116 59.125 58.000 0.015 0.000 1.264 314 F CB -0.199 38.812 39.000 0.018 0.000 1.001 314 F HN -0.110 nan 8.300 nan 0.000 0.479 315 L N -0.988 120.226 121.223 -0.015 0.000 2.240 315 L HA -0.109 4.325 4.340 0.157 0.000 0.211 315 L C 2.155 179.057 176.870 0.053 0.000 1.106 315 L CA 0.906 55.674 54.840 -0.119 0.000 0.793 315 L CB -0.709 41.178 42.059 -0.287 0.000 0.927 315 L HN 0.003 nan 8.230 nan 0.000 0.446 316 S N -0.412 115.305 115.700 0.028 0.000 2.607 316 S HA 0.010 4.574 4.470 0.157 0.000 0.224 316 S C 1.790 176.397 174.600 0.011 0.000 0.969 316 S CA 0.333 58.459 58.200 -0.124 0.000 0.927 316 S CB -0.123 62.884 63.200 -0.323 0.000 0.772 316 S HN 0.364 nan 8.310 nan 0.000 0.533 317 R N 1.024 121.508 120.500 -0.026 0.000 2.235 317 R HA 0.076 4.510 4.340 0.157 0.000 0.213 317 R C 1.296 177.608 176.300 0.021 0.000 1.059 317 R CA 0.495 56.583 56.100 -0.020 0.000 0.997 317 R CB -0.052 30.170 30.300 -0.131 0.000 0.884 317 R HN 0.294 nan 8.270 nan 0.000 0.462 318 G N 0.197 109.034 108.800 0.062 0.000 2.521 318 G HA2 0.294 4.348 3.960 0.157 0.000 0.323 318 G HA3 0.294 4.348 3.960 0.157 0.000 0.323 318 G C -0.698 174.332 174.900 0.217 0.000 1.211 318 G CA -0.774 44.386 45.100 0.100 0.000 0.979 318 G HN 0.067 nan 8.290 nan 0.000 0.490 319 R N 0.731 121.312 120.500 0.136 0.000 2.537 319 R HA 0.177 4.611 4.340 0.157 0.000 0.281 319 R C 0.064 176.429 176.300 0.109 0.000 0.988 319 R CA 0.570 56.720 56.100 0.082 0.000 1.077 319 R CB 0.041 30.369 30.300 0.047 0.000 0.932 319 R HN 0.873 nan 8.270 nan 0.000 0.409 320 H N 0.133 119.126 119.070 -0.128 0.000 2.948 320 H HA 0.124 4.774 4.556 0.157 0.000 0.315 320 H C -1.188 173.957 175.328 -0.306 0.000 1.360 320 H CA -0.876 54.926 56.048 -0.410 0.000 1.125 320 H CB 0.925 30.124 29.762 -0.938 0.000 1.844 320 H HN 0.630 nan 8.280 nan 0.000 0.529 321 H N 0.969 119.837 119.070 -0.335 0.000 2.683 321 H HA 0.192 4.842 4.556 0.157 0.000 0.339 321 H C -0.908 174.277 175.328 -0.238 0.000 1.081 321 H CA 0.324 56.248 56.048 -0.207 0.000 1.432 321 H CB 0.577 30.257 29.762 -0.138 0.000 1.462 321 H HN 0.612 nan 8.280 nan 0.000 0.557 322 H N 0.000 118.573 119.070 -0.829 0.000 2.539 322 H HA 0.000 4.650 4.556 0.157 0.000 0.296 322 H CA 0.000 55.733 56.048 -0.525 0.000 1.023 322 H CB 0.000 29.542 29.762 -0.367 0.000 1.292 322 H HN 0.000 nan 8.280 nan 0.000 0.496