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 3cy6_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKRALVILAK GAEEMQTVIP VDVMRRAGIK VTVAGLAGKD PVQCSRDVVI DATA SEQUENCE CPDASLEDAK KEGPYDVVVL PGGNLGAQNL SESAAVKEIL KEQENRKGLI DATA SEQUENCE AAICAGPTAL LAHEIGFGSK VTTHPLAKDK MMNGGHYTYS ENRVEKDGLI DATA SEQUENCE LTSRGPGTSF EFALAIVEAL NGKEVAAQVK APLVLK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.600 174.600 -0.000 0.000 1.055 3 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 3 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 4 K N 2.102 122.505 120.400 0.004 0.000 2.258 4 K HA 0.447 4.767 4.320 0.001 0.000 0.264 4 K C -0.338 176.279 176.600 0.028 0.000 1.007 4 K CA 0.120 56.414 56.287 0.011 0.000 0.941 4 K CB 0.437 32.943 32.500 0.009 0.000 0.966 4 K HN 0.378 nan 8.250 nan 0.000 0.480 5 R N 0.031 120.563 120.500 0.054 0.000 2.621 5 R HA 0.573 4.913 4.340 0.001 0.000 0.292 5 R C -0.999 175.416 176.300 0.192 0.000 0.969 5 R CA -0.739 55.432 56.100 0.119 0.000 0.887 5 R CB 2.141 32.502 30.300 0.102 0.000 1.180 5 R HN 0.672 nan 8.270 nan 0.000 0.450 6 A N 2.692 125.613 122.820 0.170 0.000 2.355 6 A HA 0.591 4.911 4.320 0.001 0.000 0.317 6 A C -1.512 176.029 177.584 -0.072 0.000 1.094 6 A CA -0.642 51.434 52.037 0.065 0.000 0.764 6 A CB 1.323 20.323 19.000 -0.001 0.000 1.230 6 A HN 0.527 nan 8.150 nan 0.000 0.448 7 L N 3.247 124.269 121.223 -0.335 0.000 2.287 7 L HA 0.665 5.006 4.340 0.001 0.000 0.287 7 L C -1.012 175.705 176.870 -0.254 0.000 1.022 7 L CA -0.201 54.303 54.840 -0.559 0.000 0.814 7 L CB 1.569 42.989 42.059 -1.065 0.000 1.217 7 L HN 0.392 nan 8.230 nan 0.000 0.420 8 V N 6.956 126.770 119.914 -0.167 0.000 2.357 8 V HA 0.419 4.540 4.120 0.001 0.000 0.284 8 V C 0.191 176.237 176.094 -0.080 0.000 1.018 8 V CA -0.461 61.787 62.300 -0.086 0.000 0.841 8 V CB 1.396 33.191 31.823 -0.048 0.000 0.991 8 V HN 0.586 nan 8.190 nan 0.000 0.437 9 I N 6.098 126.633 120.570 -0.059 0.000 2.312 9 I HA 0.310 4.480 4.170 0.001 0.000 0.291 9 I C -0.506 175.596 176.117 -0.025 0.000 1.031 9 I CA -0.419 60.853 61.300 -0.047 0.000 1.293 9 I CB 1.281 39.258 38.000 -0.039 0.000 1.403 9 I HN 0.382 nan 8.210 nan 0.000 0.484 10 L N 7.867 129.076 121.223 -0.024 0.000 2.294 10 L HA 0.736 5.076 4.340 0.001 0.000 0.283 10 L C -0.143 176.720 176.870 -0.012 0.000 1.015 10 L CA -0.115 54.716 54.840 -0.016 0.000 0.831 10 L CB 0.953 43.002 42.059 -0.017 0.000 1.217 10 L HN 0.653 nan 8.230 nan 0.000 0.420 11 A N 4.593 127.408 122.820 -0.009 0.000 2.337 11 A HA 0.534 4.854 4.320 0.001 0.000 0.331 11 A C -0.437 177.143 177.584 -0.008 0.000 1.137 11 A CA -0.848 51.186 52.037 -0.005 0.000 0.807 11 A CB 0.717 19.716 19.000 -0.000 0.000 1.250 11 A HN 0.700 nan 8.150 nan 0.000 0.468 12 K N 0.388 120.784 120.400 -0.006 0.000 2.511 12 K HA 0.279 4.600 4.320 0.001 0.000 0.280 12 K C 1.157 177.750 176.600 -0.011 0.000 1.008 12 K CA 1.550 57.833 56.287 -0.008 0.000 1.050 12 K CB -0.098 32.398 32.500 -0.006 0.000 0.889 12 K HN 1.788 nan 8.250 nan 0.000 0.484 13 G N 1.828 110.619 108.800 -0.014 0.000 2.176 13 G HA2 -0.300 3.661 3.960 0.001 0.000 0.253 13 G HA3 -0.300 3.661 3.960 0.001 0.000 0.253 13 G C 0.178 175.063 174.900 -0.025 0.000 0.979 13 G CA 0.104 45.193 45.100 -0.020 0.000 0.641 13 G HN 0.958 nan 8.290 nan 0.000 0.530 14 A N 0.025 122.832 122.820 -0.022 0.000 2.520 14 A HA 0.477 4.797 4.320 0.001 0.000 0.235 14 A C 0.735 178.300 177.584 -0.031 0.000 1.065 14 A CA 0.342 52.363 52.037 -0.026 0.000 0.764 14 A CB 0.319 19.307 19.000 -0.021 0.000 1.002 14 A HN 0.326 nan 8.150 nan 0.000 0.502 15 E N 1.393 121.569 120.200 -0.040 0.000 2.166 15 E HA 0.002 4.353 4.350 0.001 0.000 0.279 15 E C 1.151 177.729 176.600 -0.036 0.000 1.095 15 E CA -0.049 56.325 56.400 -0.043 0.000 0.888 15 E CB 0.524 30.190 29.700 -0.056 0.000 1.041 15 E HN 0.733 nan 8.360 nan 0.000 0.414 16 E N 4.931 125.113 120.200 -0.030 0.000 2.150 16 E HA -0.206 4.145 4.350 0.001 0.000 0.193 16 E C 1.445 178.026 176.600 -0.032 0.000 0.985 16 E CA 0.926 57.310 56.400 -0.026 0.000 0.814 16 E CB -0.225 29.464 29.700 -0.019 0.000 0.752 16 E HN 0.543 nan 8.360 nan 0.000 0.466 17 M N 0.652 120.230 119.600 -0.037 0.000 2.159 17 M HA -0.144 4.336 4.480 0.001 0.000 0.263 17 M C 2.237 178.493 176.300 -0.074 0.000 1.063 17 M CA 1.677 56.945 55.300 -0.053 0.000 1.110 17 M CB -0.290 32.283 32.600 -0.044 0.000 1.374 17 M HN 0.055 nan 8.290 nan 0.000 0.411 18 Q N -0.828 118.935 119.800 -0.061 0.000 2.435 18 Q HA -0.044 4.296 4.340 0.001 0.000 0.207 18 Q C 1.661 177.649 176.000 -0.020 0.000 0.956 18 Q CA 1.084 56.852 55.803 -0.058 0.000 0.917 18 Q CB 0.065 28.755 28.738 -0.081 0.000 0.997 18 Q HN 0.497 nan 8.270 nan 0.000 0.497 19 T N -0.467 114.072 114.554 -0.024 0.000 2.925 19 T HA -0.018 4.333 4.350 0.001 0.000 0.245 19 T C 1.949 176.637 174.700 -0.019 0.000 1.025 19 T CA 0.639 62.732 62.100 -0.011 0.000 1.149 19 T CB -0.018 68.841 68.868 -0.016 0.000 0.866 19 T HN -0.000 nan 8.240 nan 0.000 0.437 20 V N 1.516 121.409 119.914 -0.034 0.000 2.453 20 V HA -0.038 4.083 4.120 0.001 0.000 0.247 20 V C 2.361 178.417 176.094 -0.064 0.000 1.048 20 V CA 1.219 63.497 62.300 -0.037 0.000 1.049 20 V CB -0.604 31.201 31.823 -0.030 0.000 0.672 20 V HN 0.425 nan 8.190 nan 0.000 0.457 21 I N 0.139 120.636 120.570 -0.122 0.000 2.142 21 I HA -0.145 4.025 4.170 0.001 0.000 0.240 21 I C -0.172 175.862 176.117 -0.138 0.000 1.078 21 I CA 1.718 62.877 61.300 -0.236 0.000 1.343 21 I CB -1.347 36.350 38.000 -0.505 0.000 1.046 21 I HN 0.356 nan 8.210 nan 0.000 0.405 22 P HA -0.105 nan 4.420 nan 0.000 0.217 22 P C 1.984 179.264 177.300 -0.033 0.000 1.150 22 P CA 1.103 64.185 63.100 -0.029 0.000 0.832 22 P CB 0.051 31.781 31.700 0.049 0.000 0.787 23 V N 0.644 120.544 119.914 -0.023 0.000 2.287 23 V HA -0.262 3.859 4.120 0.001 0.000 0.248 23 V C 2.313 178.400 176.094 -0.011 0.000 1.053 23 V CA 2.343 64.632 62.300 -0.017 0.000 1.027 23 V CB -1.158 30.657 31.823 -0.014 0.000 0.646 23 V HN 0.193 nan 8.190 nan 0.000 0.447 24 D N 0.076 120.470 120.400 -0.009 0.000 2.084 24 D HA -0.136 4.504 4.640 0.001 0.000 0.194 24 D C 2.125 178.437 176.300 0.021 0.000 0.990 24 D CA 1.659 55.664 54.000 0.009 0.000 0.826 24 D CB -0.080 40.730 40.800 0.016 0.000 0.971 24 D HN 0.258 nan 8.370 nan 0.000 0.453 25 V N 1.015 120.941 119.914 0.021 0.000 2.343 25 V HA -0.246 3.875 4.120 0.001 0.000 0.247 25 V C 2.771 178.874 176.094 0.014 0.000 1.051 25 V CA 1.547 63.871 62.300 0.041 0.000 1.036 25 V CB -0.446 31.412 31.823 0.059 0.000 0.654 25 V HN 0.274 nan 8.190 nan 0.000 0.451 26 M N -0.953 118.642 119.600 -0.009 0.000 2.132 26 M HA -0.160 4.320 4.480 0.001 0.000 0.263 26 M C 2.453 178.752 176.300 -0.001 0.000 1.065 26 M CA 1.746 57.037 55.300 -0.016 0.000 1.122 26 M CB -0.442 32.140 32.600 -0.030 0.000 1.365 26 M HN 0.211 nan 8.290 nan 0.000 0.411 27 R N -0.179 120.323 120.500 0.004 0.000 2.096 27 R HA -0.088 4.252 4.340 0.001 0.000 0.235 27 R C 2.200 178.508 176.300 0.013 0.000 1.127 27 R CA 1.170 57.276 56.100 0.009 0.000 0.968 27 R CB -0.274 30.032 30.300 0.010 0.000 0.861 27 R HN 0.384 nan 8.270 nan 0.000 0.440 28 R N 0.221 120.732 120.500 0.019 0.000 2.127 28 R HA -0.089 4.252 4.340 0.001 0.000 0.238 28 R C 1.956 178.265 176.300 0.016 0.000 1.134 28 R CA 1.393 57.506 56.100 0.022 0.000 0.975 28 R CB -0.207 30.113 30.300 0.034 0.000 0.865 28 R HN 0.174 nan 8.270 nan 0.000 0.447 29 A N -0.029 122.798 122.820 0.012 0.000 2.238 29 A HA 0.206 4.527 4.320 0.001 0.000 0.208 29 A C 1.379 178.966 177.584 0.005 0.000 1.177 29 A CA 0.693 52.734 52.037 0.007 0.000 0.804 29 A CB -0.138 18.863 19.000 0.001 0.000 0.823 29 A HN 0.447 nan 8.150 nan 0.000 0.482 30 G N -0.724 108.080 108.800 0.007 0.000 2.143 30 G HA2 -0.240 3.720 3.960 0.001 0.000 0.248 30 G HA3 -0.240 3.720 3.960 0.001 0.000 0.248 30 G C 0.111 175.015 174.900 0.007 0.000 0.991 30 G CA 0.342 45.446 45.100 0.007 0.000 0.689 30 G HN 0.492 nan 8.290 nan 0.000 0.522 31 I N 0.361 120.935 120.570 0.007 0.000 2.575 31 I HA 0.221 4.392 4.170 0.001 0.000 0.285 31 I C 0.801 176.929 176.117 0.018 0.000 1.085 31 I CA -0.190 61.117 61.300 0.011 0.000 1.403 31 I CB 0.862 38.864 38.000 0.004 0.000 1.409 31 I HN -0.024 nan 8.210 nan 0.000 0.557 32 K N 5.388 125.806 120.400 0.029 0.000 2.310 32 K HA 0.384 4.704 4.320 0.001 0.000 0.290 32 K C -1.026 175.609 176.600 0.058 0.000 1.077 32 K CA -0.318 55.992 56.287 0.039 0.000 0.922 32 K CB 0.891 33.415 32.500 0.041 0.000 1.057 32 K HN 0.305 nan 8.250 nan 0.000 0.479 33 V N 3.008 122.946 119.914 0.040 0.000 2.435 33 V HA 0.219 4.340 4.120 0.001 0.000 0.290 33 V C -0.041 176.070 176.094 0.028 0.000 1.030 33 V CA -0.743 61.573 62.300 0.028 0.000 0.881 33 V CB 1.789 33.614 31.823 0.004 0.000 0.983 33 V HN 0.694 nan 8.190 nan 0.000 0.445 34 T N 4.299 118.863 114.554 0.016 0.000 2.756 34 T HA 0.388 4.739 4.350 0.001 0.000 0.290 34 T C -0.169 174.502 174.700 -0.049 0.000 0.985 34 T CA -0.311 61.790 62.100 0.002 0.000 0.955 34 T CB 1.261 70.153 68.868 0.040 0.000 0.930 34 T HN 0.348 nan 8.240 nan 0.000 0.451 35 V N 3.591 123.488 119.914 -0.028 0.000 2.372 35 V HA 0.543 4.663 4.120 0.001 0.000 0.261 35 V C 0.512 176.586 176.094 -0.033 0.000 1.055 35 V CA -0.654 61.625 62.300 -0.034 0.000 0.930 35 V CB 0.198 32.009 31.823 -0.019 0.000 1.031 35 V HN 1.025 nan 8.190 nan 0.000 0.479 36 A N 4.352 127.142 122.820 -0.050 0.000 2.271 36 A HA 0.745 5.066 4.320 0.001 0.000 0.317 36 A C 0.579 178.146 177.584 -0.030 0.000 1.245 36 A CA -0.217 51.796 52.037 -0.041 0.000 0.857 36 A CB 0.948 19.909 19.000 -0.064 0.000 1.175 36 A HN 0.921 nan 8.150 nan 0.000 0.512 37 G N 1.426 110.215 108.800 -0.017 0.000 2.358 37 G HA2 0.395 4.356 3.960 0.001 0.000 0.273 37 G HA3 0.395 4.356 3.960 0.001 0.000 0.273 37 G C 0.742 175.635 174.900 -0.011 0.000 1.215 37 G CA -0.269 44.824 45.100 -0.013 0.000 0.910 37 G HN 0.915 nan 8.290 nan 0.000 0.467 38 L N 3.459 124.675 121.223 -0.010 0.000 2.013 38 L HA -0.092 4.249 4.340 0.001 0.000 0.212 38 L C 2.582 179.450 176.870 -0.003 0.000 1.073 38 L CA 2.817 57.653 54.840 -0.007 0.000 0.753 38 L CB -0.212 41.846 42.059 -0.001 0.000 0.890 38 L HN 0.525 nan 8.230 nan 0.000 0.432 39 A N -1.555 121.264 122.820 -0.002 0.000 2.307 39 A HA 0.578 4.898 4.320 0.001 0.000 0.218 39 A C 0.975 178.558 177.584 -0.001 0.000 1.228 39 A CA 0.507 52.544 52.037 -0.000 0.000 0.857 39 A CB -0.839 18.161 19.000 0.000 0.000 0.897 39 A HN 0.776 nan 8.150 nan 0.000 0.495 40 G N -0.907 107.892 108.800 -0.001 0.000 2.343 40 G HA2 -0.003 3.957 3.960 0.001 0.000 0.465 40 G HA3 -0.003 3.957 3.960 0.001 0.000 0.465 40 G C 0.123 175.023 174.900 -0.001 0.000 1.282 40 G CA -0.127 44.972 45.100 -0.000 0.000 0.996 40 G HN 0.126 nan 8.290 nan 0.000 0.521 41 K N -0.217 120.183 120.400 0.000 0.000 2.487 41 K HA 0.109 4.429 4.320 0.001 0.000 0.192 41 K C 0.125 176.725 176.600 -0.000 0.000 1.027 41 K CA 0.166 56.453 56.287 0.001 0.000 1.054 41 K CB -0.128 32.373 32.500 0.003 0.000 0.824 41 K HN 0.424 nan 8.250 nan 0.000 0.510 42 D N 1.861 122.260 120.400 -0.001 0.000 2.357 42 D HA 0.098 4.738 4.640 0.001 0.000 0.242 42 D C -2.427 173.871 176.300 -0.002 0.000 1.153 42 D CA -1.775 52.225 54.000 -0.001 0.000 0.918 42 D CB 0.768 41.568 40.800 -0.001 0.000 1.181 42 D HN 0.002 nan 8.370 nan 0.000 0.435 43 P HA 0.037 nan 4.420 nan 0.000 0.268 43 P C -0.766 176.532 177.300 -0.004 0.000 1.205 43 P CA -0.112 62.987 63.100 -0.003 0.000 0.771 43 P CB 0.575 32.274 31.700 -0.002 0.000 0.858 44 V N 3.824 123.735 119.914 -0.005 0.000 2.370 44 V HA 0.236 4.357 4.120 0.001 0.000 0.283 44 V C 0.320 176.410 176.094 -0.007 0.000 1.023 44 V CA -0.458 61.838 62.300 -0.006 0.000 0.857 44 V CB 1.117 32.936 31.823 -0.007 0.000 0.985 44 V HN 0.487 nan 8.190 nan 0.000 0.443 45 Q N 3.354 123.150 119.800 -0.007 0.000 2.307 45 Q HA 0.291 4.631 4.340 0.001 0.000 0.259 45 Q C -0.474 175.520 176.000 -0.010 0.000 0.998 45 Q CA -0.372 55.426 55.803 -0.008 0.000 0.923 45 Q CB 0.826 29.560 28.738 -0.007 0.000 1.196 45 Q HN 0.883 nan 8.270 nan 0.000 0.416 46 C N 1.499 120.792 119.300 -0.012 0.000 2.411 46 C HA 0.150 4.611 4.460 0.001 0.000 0.358 46 C C 2.226 177.206 174.990 -0.017 0.000 1.349 46 C CA 0.023 59.032 59.018 -0.015 0.000 2.326 46 C CB 0.944 28.674 27.740 -0.016 0.000 2.166 46 C HN 1.084 nan 8.230 nan 0.000 0.609 47 S N 0.713 116.399 115.700 -0.022 0.000 2.383 47 S HA -0.158 4.312 4.470 0.001 0.000 0.229 47 S C 1.165 175.752 174.600 -0.022 0.000 1.030 47 S CA 1.386 59.571 58.200 -0.025 0.000 1.002 47 S CB -0.263 62.916 63.200 -0.034 0.000 0.829 47 S HN 0.733 nan 8.310 nan 0.000 0.467 48 R N 0.807 121.295 120.500 -0.019 0.000 2.694 48 R HA 0.346 4.687 4.340 0.001 0.000 0.334 48 R C -0.425 175.869 176.300 -0.011 0.000 1.143 48 R CA 0.254 56.345 56.100 -0.015 0.000 1.073 48 R CB -0.418 29.874 30.300 -0.014 0.000 1.366 48 R HN 0.223 nan 8.270 nan 0.000 0.577 49 D N -1.836 118.557 120.400 -0.011 0.000 3.028 49 D HA -0.154 4.487 4.640 0.001 0.000 0.207 49 D C -0.580 175.716 176.300 -0.007 0.000 1.100 49 D CA 0.831 54.826 54.000 -0.008 0.000 0.995 49 D CB -1.032 39.764 40.800 -0.007 0.000 1.108 49 D HN 0.053 nan 8.370 nan 0.000 0.421 50 V N 0.810 120.719 119.914 -0.007 0.000 2.655 50 V HA 0.185 4.305 4.120 0.001 0.000 0.300 50 V C 0.972 177.062 176.094 -0.006 0.000 1.044 50 V CA -0.107 62.190 62.300 -0.006 0.000 1.095 50 V CB 1.651 33.470 31.823 -0.006 0.000 0.952 50 V HN -0.029 nan 8.190 nan 0.000 0.485 51 V N 6.965 126.876 119.914 -0.005 0.000 2.384 51 V HA 0.480 4.600 4.120 0.001 0.000 0.287 51 V C -0.088 176.004 176.094 -0.004 0.000 1.020 51 V CA -0.327 61.970 62.300 -0.004 0.000 0.850 51 V CB 1.450 33.271 31.823 -0.003 0.000 0.987 51 V HN 0.635 nan 8.190 nan 0.000 0.436 52 I N 4.207 124.774 120.570 -0.005 0.000 2.404 52 I HA 0.375 4.546 4.170 0.001 0.000 0.293 52 I C -0.116 175.998 176.117 -0.004 0.000 0.992 52 I CA -0.349 60.948 61.300 -0.005 0.000 1.149 52 I CB 1.763 39.759 38.000 -0.007 0.000 1.315 52 I HN 0.616 nan 8.210 nan 0.000 0.446 53 C N 9.074 128.372 119.300 -0.003 0.000 2.303 53 C HA 0.508 4.968 4.460 0.001 0.000 0.341 53 C C -1.920 173.068 174.990 -0.002 0.000 1.244 53 C CA -1.636 57.381 59.018 -0.002 0.000 1.765 53 C CB -0.204 27.536 27.740 -0.000 0.000 2.379 53 C HN 0.501 nan 8.230 nan 0.000 0.530 54 P HA 0.194 nan 4.420 nan 0.000 0.270 54 P C 0.354 177.653 177.300 -0.001 0.000 1.223 54 P CA 0.143 63.240 63.100 -0.005 0.000 0.785 54 P CB 0.695 32.391 31.700 -0.007 0.000 0.923 55 D N -0.493 119.907 120.400 -0.001 0.000 2.183 55 D HA 0.104 4.744 4.640 0.001 0.000 0.203 55 D C 0.658 176.963 176.300 0.008 0.000 0.969 55 D CA 1.234 55.237 54.000 0.005 0.000 0.842 55 D CB 0.194 40.999 40.800 0.008 0.000 0.957 55 D HN 0.468 nan 8.370 nan 0.000 0.484 56 A N -0.085 122.738 122.820 0.006 0.000 2.610 56 A HA 0.490 4.810 4.320 0.001 0.000 0.291 56 A C -0.419 177.167 177.584 0.004 0.000 1.086 56 A CA -0.568 51.475 52.037 0.010 0.000 0.677 56 A CB 1.120 20.133 19.000 0.021 0.000 1.278 56 A HN 0.012 nan 8.150 nan 0.000 0.414 57 S N 0.176 115.880 115.700 0.006 0.000 2.585 57 S HA 0.324 4.795 4.470 0.001 0.000 0.273 57 S C 1.016 175.617 174.600 0.002 0.000 1.339 57 S CA 0.019 58.221 58.200 0.002 0.000 1.028 57 S CB 0.688 63.891 63.200 0.004 0.000 0.906 57 S HN 1.558 nan 8.310 nan 0.000 0.528 58 L N 1.506 122.726 121.223 -0.005 0.000 2.079 58 L HA -0.061 4.280 4.340 0.001 0.000 0.210 58 L C 2.577 179.450 176.870 0.005 0.000 1.081 58 L CA 2.200 57.035 54.840 -0.009 0.000 0.752 58 L CB -1.135 40.914 42.059 -0.017 0.000 0.896 58 L HN 1.038 nan 8.230 nan 0.000 0.433 59 E N -0.782 119.422 120.200 0.006 0.000 2.070 59 E HA -0.281 4.069 4.350 0.001 0.000 0.197 59 E C 1.604 178.215 176.600 0.018 0.000 1.004 59 E CA 1.843 58.249 56.400 0.009 0.000 0.805 59 E CB -0.013 29.691 29.700 0.006 0.000 0.744 59 E HN 0.560 nan 8.360 nan 0.000 0.451 60 D N -0.334 120.079 120.400 0.021 0.000 2.123 60 D HA -0.058 4.583 4.640 0.001 0.000 0.200 60 D C 1.800 178.131 176.300 0.052 0.000 0.976 60 D CA 1.288 55.306 54.000 0.029 0.000 0.831 60 D CB -0.348 40.467 40.800 0.024 0.000 0.974 60 D HN 0.286 nan 8.370 nan 0.000 0.469 61 A N 1.549 124.405 122.820 0.062 0.000 1.972 61 A HA -0.201 4.120 4.320 0.001 0.000 0.219 61 A C 1.990 179.687 177.584 0.188 0.000 1.169 61 A CA 1.850 53.959 52.037 0.121 0.000 0.635 61 A CB -0.535 18.502 19.000 0.061 0.000 0.810 61 A HN 0.372 nan 8.150 nan 0.000 0.446 62 K N -0.141 120.327 120.400 0.112 0.000 2.288 62 K HA -0.037 4.283 4.320 0.001 0.000 0.201 62 K C 1.344 178.004 176.600 0.099 0.000 1.048 62 K CA 1.367 57.729 56.287 0.125 0.000 0.956 62 K CB -0.125 32.408 32.500 0.055 0.000 0.746 62 K HN 0.359 nan 8.250 nan 0.000 0.461 63 K N 0.567 121.008 120.400 0.067 0.000 2.418 63 K HA 0.035 4.356 4.320 0.001 0.000 0.195 63 K C 0.654 177.264 176.600 0.016 0.000 1.035 63 K CA 0.402 56.709 56.287 0.033 0.000 1.003 63 K CB 0.376 32.889 32.500 0.021 0.000 0.793 63 K HN 0.172 nan 8.250 nan 0.000 0.494 64 E N 0.919 121.141 120.200 0.036 0.000 2.419 64 E HA 0.071 4.421 4.350 0.001 0.000 0.190 64 E C 0.750 177.228 176.600 -0.203 0.000 1.040 64 E CA -0.077 56.304 56.400 -0.032 0.000 0.900 64 E CB 0.384 30.096 29.700 0.021 0.000 1.054 64 E HN 0.252 nan 8.360 nan 0.000 0.462 65 G N 2.927 111.631 108.800 -0.160 0.000 2.712 65 G HA2 0.252 4.213 3.960 0.001 0.000 0.258 65 G HA3 0.252 4.213 3.960 0.001 0.000 0.258 65 G C -1.998 172.734 174.900 -0.279 0.000 1.241 65 G CA -0.545 44.346 45.100 -0.347 0.000 0.923 65 G HN 0.045 nan 8.290 nan 0.000 0.548 66 P HA 0.491 nan 4.420 nan 0.000 0.285 66 P C -1.605 175.469 177.300 -0.376 0.000 1.285 66 P CA -0.776 62.191 63.100 -0.221 0.000 0.854 66 P CB 1.168 32.828 31.700 -0.067 0.000 1.180 67 Y N -1.024 119.271 120.300 -0.008 0.000 2.487 67 Y HA 0.235 4.786 4.550 0.000 0.000 0.337 67 Y C 1.647 177.541 175.900 -0.009 0.000 1.076 67 Y CA -0.238 57.857 58.100 -0.009 0.000 1.115 67 Y CB 1.242 39.697 38.460 -0.008 0.000 1.235 67 Y HN 0.288 nan 8.280 nan 0.000 0.468 68 D N 0.539 121.019 120.400 0.135 0.000 2.277 68 D HA -0.020 4.621 4.640 0.001 0.000 0.208 68 D C -0.359 175.979 176.300 0.064 0.000 0.962 68 D CA 1.163 55.206 54.000 0.071 0.000 0.865 68 D CB 0.805 41.629 40.800 0.040 0.000 0.939 68 D HN 0.173 nan 8.370 nan 0.000 0.510 69 V N 0.722 120.685 119.914 0.081 0.000 2.932 69 V HA 0.281 4.401 4.120 0.001 0.000 0.307 69 V C -1.392 174.716 176.094 0.022 0.000 1.147 69 V CA -0.699 61.621 62.300 0.033 0.000 0.951 69 V CB 2.611 34.425 31.823 -0.015 0.000 1.031 69 V HN -0.268 nan 8.190 nan 0.000 0.426 70 V N 6.575 126.492 119.914 0.006 0.000 2.417 70 V HA 0.566 4.687 4.120 0.001 0.000 0.291 70 V C -0.325 175.765 176.094 -0.007 0.000 1.024 70 V CA -0.503 61.776 62.300 -0.034 0.000 0.861 70 V CB 1.739 33.552 31.823 -0.017 0.000 0.985 70 V HN 0.657 nan 8.190 nan 0.000 0.436 71 V N 6.583 126.486 119.914 -0.018 0.000 2.417 71 V HA 0.477 4.597 4.120 0.001 0.000 0.291 71 V C -0.243 175.884 176.094 0.055 0.000 1.024 71 V CA -0.511 61.818 62.300 0.047 0.000 0.861 71 V CB 1.716 33.559 31.823 0.033 0.000 0.985 71 V HN 0.644 nan 8.190 nan 0.000 0.436 72 L N 7.265 128.547 121.223 0.097 0.000 2.301 72 L HA 0.451 4.791 4.340 0.001 0.000 0.278 72 L C -2.426 174.471 176.870 0.045 0.000 1.022 72 L CA -1.708 53.166 54.840 0.057 0.000 0.854 72 L CB 1.549 43.639 42.059 0.050 0.000 1.226 72 L HN 0.406 nan 8.230 nan 0.000 0.429 73 P HA 0.088 nan 4.420 nan 0.000 0.271 73 P C 0.240 177.512 177.300 -0.046 0.000 1.233 73 P CA -0.099 62.991 63.100 -0.017 0.000 0.789 73 P CB 0.831 32.526 31.700 -0.010 0.000 0.951 74 G N -0.895 107.859 108.800 -0.077 0.000 2.882 74 G HA2 0.566 4.526 3.960 0.001 0.000 0.164 74 G HA3 0.566 4.526 3.960 0.001 0.000 0.164 74 G C -0.086 174.777 174.900 -0.062 0.000 1.429 74 G CA -0.464 44.592 45.100 -0.073 0.000 1.059 74 G HN 0.831 nan 8.290 nan 0.000 0.581 75 G N -0.899 107.856 108.800 -0.075 0.000 2.999 75 G HA2 -0.142 3.819 3.960 0.001 0.000 0.686 75 G HA3 -0.142 3.819 3.960 0.001 0.000 0.686 75 G C 0.442 175.303 174.900 -0.064 0.000 1.057 75 G CA 0.607 45.663 45.100 -0.073 0.000 0.784 75 G HN 0.966 nan 8.290 nan 0.000 0.575 76 N N 0.870 119.525 118.700 -0.074 0.000 2.104 76 N HA -0.086 4.654 4.740 0.001 0.000 0.190 76 N C 2.327 177.813 175.510 -0.041 0.000 1.024 76 N CA 2.381 55.394 53.050 -0.061 0.000 0.853 76 N CB -0.153 38.293 38.487 -0.068 0.000 1.008 76 N HN 0.629 nan 8.380 nan 0.000 0.424 77 L N -1.110 120.091 121.223 -0.037 0.000 2.162 77 L HA 0.173 4.513 4.340 0.001 0.000 0.205 77 L C 2.463 179.321 176.870 -0.020 0.000 1.086 77 L CA 0.900 55.725 54.840 -0.026 0.000 0.778 77 L CB -0.841 41.203 42.059 -0.024 0.000 0.928 77 L HN 0.271 nan 8.230 nan 0.000 0.446 78 G N 0.113 108.899 108.800 -0.023 0.000 2.418 78 G HA2 -0.238 3.722 3.960 0.001 0.000 0.217 78 G HA3 -0.238 3.722 3.960 0.001 0.000 0.217 78 G C 1.786 176.680 174.900 -0.011 0.000 1.158 78 G CA 0.832 45.922 45.100 -0.017 0.000 0.771 78 G HN 0.429 nan 8.290 nan 0.000 0.545 79 A N 0.122 122.931 122.820 -0.018 0.000 1.933 79 A HA -0.072 4.248 4.320 0.001 0.000 0.218 79 A C 2.261 179.839 177.584 -0.010 0.000 1.175 79 A CA 1.998 54.027 52.037 -0.014 0.000 0.628 79 A CB -0.501 18.485 19.000 -0.024 0.000 0.814 79 A HN 0.468 nan 8.150 nan 0.000 0.444 80 Q N -0.146 119.645 119.800 -0.014 0.000 2.030 80 Q HA -0.249 4.091 4.340 0.001 0.000 0.204 80 Q C 1.789 177.790 176.000 0.001 0.000 0.986 80 Q CA 1.935 57.731 55.803 -0.011 0.000 0.843 80 Q CB -0.222 28.508 28.738 -0.012 0.000 0.904 80 Q HN 0.657 nan 8.270 nan 0.000 0.420 81 N N 0.423 119.126 118.700 0.006 0.000 2.104 81 N HA -0.150 4.590 4.740 0.001 0.000 0.190 81 N C 1.936 177.470 175.510 0.040 0.000 1.024 81 N CA 1.123 54.184 53.050 0.017 0.000 0.853 81 N CB -0.329 38.164 38.487 0.010 0.000 1.008 81 N HN 0.295 nan 8.380 nan 0.000 0.424 82 L N 0.458 121.707 121.223 0.043 0.000 2.046 82 L HA -0.115 4.226 4.340 0.001 0.000 0.208 82 L C 2.179 179.148 176.870 0.165 0.000 1.077 82 L CA 0.919 55.811 54.840 0.087 0.000 0.747 82 L CB -0.413 41.686 42.059 0.068 0.000 0.896 82 L HN 0.062 nan 8.230 nan 0.000 0.432 83 S N -0.660 115.070 115.700 0.051 0.000 2.447 83 S HA -0.139 4.331 4.470 0.001 0.000 0.233 83 S C 1.583 176.169 174.600 -0.023 0.000 1.006 83 S CA 1.009 59.150 58.200 -0.099 0.000 0.957 83 S CB -0.136 62.997 63.200 -0.112 0.000 0.773 83 S HN 0.460 nan 8.310 nan 0.000 0.507 84 E N 0.657 120.899 120.200 0.071 0.000 2.474 84 E HA 0.141 4.492 4.350 0.001 0.000 0.195 84 E C 0.188 176.860 176.600 0.122 0.000 1.039 84 E CA -0.180 56.267 56.400 0.078 0.000 0.881 84 E CB 0.469 30.193 29.700 0.040 0.000 0.970 84 E HN 0.154 nan 8.360 nan 0.000 0.486 85 S N 0.041 115.843 115.700 0.170 0.000 2.438 85 S HA 0.422 4.893 4.470 0.001 0.000 0.293 85 S C 0.950 175.569 174.600 0.032 0.000 1.141 85 S CA -0.252 58.001 58.200 0.087 0.000 1.080 85 S CB 1.366 64.600 63.200 0.056 0.000 0.978 85 S HN 0.207 nan 8.310 nan 0.000 0.479 86 A N 5.247 128.070 122.820 0.005 0.000 1.933 86 A HA 0.118 4.438 4.320 0.001 0.000 0.218 86 A C 2.316 179.844 177.584 -0.094 0.000 1.175 86 A CA 1.766 53.776 52.037 -0.045 0.000 0.628 86 A CB -1.224 17.766 19.000 -0.016 0.000 0.814 86 A HN 1.209 nan 8.150 nan 0.000 0.444 87 A N -0.521 122.262 122.820 -0.063 0.000 1.902 87 A HA -0.001 4.320 4.320 0.001 0.000 0.217 87 A C 2.219 179.743 177.584 -0.100 0.000 1.181 87 A CA 1.762 53.762 52.037 -0.062 0.000 0.623 87 A CB -0.906 18.075 19.000 -0.031 0.000 0.818 87 A HN 0.383 nan 8.150 nan 0.000 0.443 88 V N 0.312 120.153 119.914 -0.122 0.000 2.343 88 V HA -0.290 3.831 4.120 0.001 0.000 0.247 88 V C 2.529 178.423 176.094 -0.334 0.000 1.051 88 V CA 2.408 64.615 62.300 -0.155 0.000 1.036 88 V CB -0.694 31.099 31.823 -0.050 0.000 0.654 88 V HN 0.703 nan 8.190 nan 0.000 0.451 89 K N 0.163 120.168 120.400 -0.657 0.000 2.044 89 K HA -0.295 4.025 4.320 0.001 0.000 0.210 89 K C 2.258 178.698 176.600 -0.265 0.000 1.049 89 K CA 2.299 58.160 56.287 -0.710 0.000 0.927 89 K CB -0.198 31.948 32.500 -0.590 0.000 0.713 89 K HN 0.607 nan 8.250 nan 0.000 0.443 90 E N 0.419 120.511 120.200 -0.179 0.000 2.072 90 E HA -0.183 4.167 4.350 0.001 0.000 0.191 90 E C 2.040 178.603 176.600 -0.063 0.000 0.985 90 E CA 1.265 57.609 56.400 -0.092 0.000 0.801 90 E CB -0.083 29.578 29.700 -0.064 0.000 0.750 90 E HN 0.375 nan 8.360 nan 0.000 0.452 91 I N 0.913 121.446 120.570 -0.062 0.000 2.163 91 I HA -0.310 3.860 4.170 0.001 0.000 0.243 91 I C 2.407 178.514 176.117 -0.016 0.000 1.085 91 I CA 1.031 62.318 61.300 -0.023 0.000 1.347 91 I CB -0.182 37.805 38.000 -0.023 0.000 1.044 91 I HN 0.215 nan 8.210 nan 0.000 0.408 92 L N 0.019 121.218 121.223 -0.041 0.000 2.093 92 L HA -0.165 4.175 4.340 0.001 0.000 0.208 92 L C 2.621 179.486 176.870 -0.007 0.000 1.085 92 L CA 1.002 55.837 54.840 -0.009 0.000 0.755 92 L CB -0.587 41.476 42.059 0.007 0.000 0.904 92 L HN 0.154 nan 8.230 nan 0.000 0.435 93 K N 0.313 120.693 120.400 -0.032 0.000 2.057 93 K HA -0.237 4.084 4.320 0.001 0.000 0.207 93 K C 1.927 178.517 176.600 -0.015 0.000 1.049 93 K CA 1.528 57.797 56.287 -0.029 0.000 0.931 93 K CB -0.219 32.254 32.500 -0.045 0.000 0.714 93 K HN 0.407 nan 8.250 nan 0.000 0.440 94 E N 0.910 121.103 120.200 -0.011 0.000 2.077 94 E HA -0.261 4.090 4.350 0.001 0.000 0.193 94 E C 2.109 178.716 176.600 0.012 0.000 0.989 94 E CA 1.280 57.680 56.400 0.001 0.000 0.800 94 E CB 0.047 29.751 29.700 0.007 0.000 0.746 94 E HN 0.129 nan 8.360 nan 0.000 0.452 95 Q N 1.037 120.850 119.800 0.022 0.000 2.084 95 Q HA -0.212 4.128 4.340 0.001 0.000 0.202 95 Q C 1.921 177.936 176.000 0.026 0.000 0.978 95 Q CA 2.132 57.955 55.803 0.033 0.000 0.844 95 Q CB -0.134 28.630 28.738 0.044 0.000 0.898 95 Q HN 0.424 nan 8.270 nan 0.000 0.426 96 E N -0.541 119.672 120.200 0.021 0.000 2.051 96 E HA -0.259 4.092 4.350 0.001 0.000 0.192 96 E C 1.766 178.373 176.600 0.012 0.000 0.991 96 E CA 1.234 57.646 56.400 0.020 0.000 0.799 96 E CB -0.222 29.486 29.700 0.014 0.000 0.748 96 E HN 0.464 nan 8.360 nan 0.000 0.449 97 N N 0.646 119.348 118.700 0.004 0.000 2.037 97 N HA -0.240 4.500 4.740 0.001 0.000 0.196 97 N C 1.804 177.317 175.510 0.004 0.000 1.034 97 N CA 2.346 55.396 53.050 0.000 0.000 0.861 97 N CB -0.167 38.318 38.487 -0.004 0.000 1.039 97 N HN 0.166 nan 8.380 nan 0.000 0.427 98 R N 0.455 120.959 120.500 0.007 0.000 2.319 98 R HA 0.124 4.465 4.340 0.001 0.000 0.204 98 R C -0.165 176.142 176.300 0.011 0.000 0.954 98 R CA 0.294 56.399 56.100 0.007 0.000 1.066 98 R CB -0.177 30.127 30.300 0.007 0.000 0.991 98 R HN 0.075 nan 8.270 nan 0.000 0.486 99 K N 0.080 120.489 120.400 0.015 0.000 3.117 99 K HA -0.133 4.187 4.320 0.001 0.000 0.269 99 K C -0.012 176.600 176.600 0.020 0.000 1.098 99 K CA 0.587 56.885 56.287 0.018 0.000 0.785 99 K CB -1.583 30.926 32.500 0.014 0.000 1.242 99 K HN 0.650 nan 8.250 nan 0.000 0.491 100 G N 0.486 109.301 108.800 0.025 0.000 2.437 100 G HA2 0.519 4.479 3.960 0.001 0.000 0.319 100 G HA3 0.519 4.479 3.960 0.001 0.000 0.319 100 G C -0.429 174.490 174.900 0.033 0.000 1.158 100 G CA -0.878 44.239 45.100 0.029 0.000 0.899 100 G HN 0.130 nan 8.290 nan 0.000 0.502 101 L N 0.638 121.878 121.223 0.028 0.000 2.453 101 L HA 0.400 4.740 4.340 0.001 0.000 0.272 101 L C -0.131 176.758 176.870 0.031 0.000 1.182 101 L CA 0.326 55.180 54.840 0.024 0.000 0.858 101 L CB 0.288 42.351 42.059 0.006 0.000 1.120 101 L HN 0.318 nan 8.230 nan 0.000 0.474 102 I N 5.129 125.723 120.570 0.040 0.000 2.447 102 I HA 0.577 4.748 4.170 0.001 0.000 0.287 102 I C -0.462 175.698 176.117 0.072 0.000 1.023 102 I CA -0.560 60.772 61.300 0.053 0.000 1.083 102 I CB 1.700 39.738 38.000 0.064 0.000 1.245 102 I HN 0.742 nan 8.210 nan 0.000 0.434 103 A N 5.352 128.227 122.820 0.092 0.000 2.343 103 A HA 0.943 5.264 4.320 0.001 0.000 0.308 103 A C -0.816 176.971 177.584 0.338 0.000 1.092 103 A CA -0.458 51.694 52.037 0.191 0.000 0.751 103 A CB 1.437 20.433 19.000 -0.007 0.000 1.203 103 A HN 0.795 nan 8.150 nan 0.000 0.452 104 A N 2.323 125.347 122.820 0.338 0.000 2.455 104 A HA 0.784 5.105 4.320 0.001 0.000 0.300 104 A C -1.064 176.410 177.584 -0.184 0.000 1.040 104 A CA -0.330 51.772 52.037 0.108 0.000 0.697 104 A CB 1.011 20.034 19.000 0.039 0.000 1.265 104 A HN 1.381 nan 8.150 nan 0.000 0.407 105 I N 1.889 122.228 120.570 -0.384 0.000 2.608 105 I HA 0.554 4.724 4.170 0.001 0.000 0.295 105 I C 0.695 176.656 176.117 -0.260 0.000 1.049 105 I CA 0.249 61.208 61.300 -0.567 0.000 1.063 105 I CB 1.575 38.910 38.000 -1.107 0.000 1.248 105 I HN 1.637 nan 8.210 nan 0.000 0.424 106 C N 4.412 123.608 119.300 -0.174 0.000 1.224 106 C HA -0.309 4.152 4.460 0.001 0.000 0.070 106 C C 2.118 177.105 174.990 -0.005 0.000 0.528 106 C CA 1.093 60.091 59.018 -0.034 0.000 0.666 106 C CB -1.755 25.954 27.740 -0.052 0.000 3.213 106 C HN 1.128 nan 8.230 nan 0.000 1.095 107 A N 1.321 124.121 122.820 -0.033 0.000 2.178 107 A HA 0.424 4.744 4.320 0.001 0.000 0.211 107 A C 2.369 179.931 177.584 -0.037 0.000 1.157 107 A CA 1.975 53.995 52.037 -0.027 0.000 0.780 107 A CB -1.139 17.835 19.000 -0.042 0.000 0.828 107 A HN 2.235 nan 8.150 nan 0.000 0.476 108 G N 1.320 110.087 108.800 -0.054 0.000 2.505 108 G HA2 -0.239 3.722 3.960 0.001 0.000 0.220 108 G HA3 -0.239 3.722 3.960 0.001 0.000 0.220 108 G C -0.331 174.551 174.900 -0.030 0.000 1.145 108 G CA 1.423 46.498 45.100 -0.041 0.000 0.761 108 G HN 0.512 nan 8.290 nan 0.000 0.571 109 P HA -0.050 nan 4.420 nan 0.000 0.222 109 P C 2.174 179.435 177.300 -0.066 0.000 1.147 109 P CA 1.816 64.875 63.100 -0.069 0.000 0.790 109 P CB -0.315 31.316 31.700 -0.114 0.000 0.780 110 T N -2.987 111.544 114.554 -0.039 0.000 2.929 110 T HA -0.111 4.239 4.350 0.001 0.000 0.271 110 T C 1.814 176.505 174.700 -0.015 0.000 1.085 110 T CA 1.188 63.277 62.100 -0.018 0.000 1.125 110 T CB -0.998 67.864 68.868 -0.011 0.000 0.874 110 T HN 0.021 nan 8.240 nan 0.000 0.494 111 A N 1.456 124.267 122.820 -0.016 0.000 2.014 111 A HA 0.249 4.570 4.320 0.001 0.000 0.218 111 A C 2.384 179.983 177.584 0.024 0.000 1.163 111 A CA 0.933 52.951 52.037 -0.032 0.000 0.652 111 A CB -0.721 18.310 19.000 0.052 0.000 0.808 111 A HN 0.576 nan 8.150 nan 0.000 0.449 112 L N -1.011 120.260 121.223 0.080 0.000 2.046 112 L HA -0.183 4.158 4.340 0.001 0.000 0.208 112 L C 2.548 179.587 176.870 0.281 0.000 1.077 112 L CA 1.279 56.221 54.840 0.169 0.000 0.747 112 L CB -0.697 41.446 42.059 0.139 0.000 0.896 112 L HN 0.471 nan 8.230 nan 0.000 0.432 113 L N 0.554 121.948 121.223 0.285 0.000 2.017 113 L HA -0.137 4.203 4.340 0.001 0.000 0.208 113 L C 2.668 179.676 176.870 0.230 0.000 1.073 113 L CA 2.022 57.132 54.840 0.449 0.000 0.745 113 L CB -0.775 41.490 42.059 0.343 0.000 0.894 113 L HN 0.139 nan 8.230 nan 0.000 0.432 114 A N -1.455 121.367 122.820 0.004 0.000 1.940 114 A HA -0.226 4.094 4.320 0.001 0.000 0.219 114 A C 1.795 179.257 177.584 -0.203 0.000 1.176 114 A CA 1.865 53.796 52.037 -0.176 0.000 0.631 114 A CB -0.851 17.900 19.000 -0.416 0.000 0.814 114 A HN 0.716 nan 8.150 nan 0.000 0.446 115 H N -0.737 118.367 119.070 0.056 0.000 2.520 115 H HA 0.231 4.788 4.556 0.001 0.000 0.284 115 H C -0.301 174.974 175.328 -0.088 0.000 1.037 115 H CA 0.324 56.369 56.048 -0.005 0.000 1.168 115 H CB -0.121 29.643 29.762 0.003 0.000 1.497 115 H HN 0.653 nan 8.280 nan 0.000 0.547 116 E N 0.787 120.951 120.200 -0.061 0.000 2.320 116 E HA -0.156 4.194 4.350 0.001 0.000 0.234 116 E C -0.560 175.723 176.600 -0.528 0.000 1.183 116 E CA 0.140 56.190 56.400 -0.583 0.000 0.713 116 E CB -1.100 28.240 29.700 -0.600 0.000 1.226 116 E HN 0.295 nan 8.360 nan 0.000 0.382 117 I N 0.375 120.879 120.570 -0.110 0.000 2.354 117 I HA 0.269 4.439 4.170 0.001 0.000 0.292 117 I C 1.576 177.817 176.117 0.207 0.000 0.989 117 I CA 0.765 62.079 61.300 0.024 0.000 1.188 117 I CB 0.901 38.971 38.000 0.118 0.000 1.342 117 I HN 0.376 nan 8.210 nan 0.000 0.457 118 G N 5.331 114.216 108.800 0.143 0.000 2.198 118 G HA2 -0.267 3.694 3.960 0.001 0.000 0.260 118 G HA3 -0.267 3.694 3.960 0.001 0.000 0.260 118 G C 0.162 175.286 174.900 0.373 0.000 1.025 118 G CA -0.438 44.817 45.100 0.258 0.000 0.769 118 G HN 0.381 nan 8.290 nan 0.000 0.507 119 F N 0.329 120.248 119.950 -0.052 0.000 2.629 119 F HA 0.383 4.911 4.527 0.001 0.000 0.369 119 F C 1.814 177.542 175.800 -0.120 0.000 1.125 119 F CA 1.162 58.996 58.000 -0.277 0.000 1.330 119 F CB 0.597 39.456 39.000 -0.235 0.000 1.071 119 F HN 0.987 nan 8.300 nan 0.000 0.595 120 G N 1.800 110.589 108.800 -0.019 0.000 2.195 120 G HA2 -0.252 3.709 3.960 0.001 0.000 0.246 120 G HA3 -0.252 3.709 3.960 0.001 0.000 0.246 120 G C 0.336 175.300 174.900 0.106 0.000 0.984 120 G CA 0.123 45.247 45.100 0.041 0.000 0.633 120 G HN 0.702 nan 8.290 nan 0.000 0.525 121 S N 0.183 116.007 115.700 0.207 0.000 2.592 121 S HA 0.479 4.950 4.470 0.001 0.000 0.271 121 S C 0.387 175.124 174.600 0.228 0.000 1.326 121 S CA -0.086 58.251 58.200 0.228 0.000 1.024 121 S CB 1.613 64.986 63.200 0.288 0.000 0.921 121 S HN 0.558 nan 8.310 nan 0.000 0.527 122 K N 1.855 122.334 120.400 0.132 0.000 2.297 122 K HA 0.433 4.753 4.320 0.001 0.000 0.286 122 K C -0.624 175.998 176.600 0.037 0.000 1.053 122 K CA -0.401 55.935 56.287 0.081 0.000 0.940 122 K CB 0.235 32.759 32.500 0.039 0.000 1.019 122 K HN 0.463 nan 8.250 nan 0.000 0.475 123 V N -0.252 119.645 119.914 -0.029 0.000 3.114 123 V HA 0.632 4.752 4.120 0.001 0.000 0.308 123 V C -0.700 175.203 176.094 -0.318 0.000 1.168 123 V CA -0.806 61.419 62.300 -0.125 0.000 1.015 123 V CB 1.697 33.420 31.823 -0.168 0.000 1.050 123 V HN 0.774 nan 8.190 nan 0.000 0.433 124 T N 1.458 115.820 114.554 -0.319 0.000 2.940 124 T HA 0.922 5.272 4.350 0.001 0.000 0.288 124 T C -0.217 174.355 174.700 -0.214 0.000 1.045 124 T CA 0.507 62.323 62.100 -0.474 0.000 1.018 124 T CB 1.774 70.429 68.868 -0.355 0.000 1.151 124 T HN 1.719 nan 8.240 nan 0.000 0.529 125 T N -0.614 113.893 114.554 -0.079 0.000 2.754 125 T HA 0.424 4.774 4.350 0.001 0.000 0.296 125 T C -0.625 174.122 174.700 0.079 0.000 1.205 125 T CA -0.810 61.322 62.100 0.053 0.000 1.009 125 T CB 0.718 69.682 68.868 0.160 0.000 1.368 125 T HN 0.696 nan 8.240 nan 0.000 0.509 126 H N 1.474 120.549 119.070 0.008 0.000 2.972 126 H HA 0.151 4.707 4.556 0.001 0.000 0.343 126 H C -1.733 173.630 175.328 0.060 0.000 1.054 126 H CA -0.783 55.273 56.048 0.013 0.000 1.412 126 H CB 1.268 31.020 29.762 -0.017 0.000 1.385 126 H HN 0.316 nan 8.280 nan 0.000 0.600 127 P HA -0.170 nan 4.420 nan 0.000 0.217 127 P C 1.610 178.979 177.300 0.115 0.000 1.151 127 P CA 1.311 64.397 63.100 -0.023 0.000 0.849 127 P CB 0.134 31.756 31.700 -0.128 0.000 0.787 128 L N -2.119 119.322 121.223 0.364 0.000 2.552 128 L HA 0.035 4.376 4.340 0.001 0.000 0.227 128 L C 2.021 178.944 176.870 0.088 0.000 1.146 128 L CA 0.731 55.681 54.840 0.183 0.000 0.858 128 L CB -0.616 41.528 42.059 0.141 0.000 0.969 128 L HN -0.049 nan 8.230 nan 0.000 0.451 129 A N -0.614 122.273 122.820 0.111 0.000 2.348 129 A HA -0.004 4.317 4.320 0.001 0.000 0.224 129 A C 2.200 179.794 177.584 0.018 0.000 1.227 129 A CA -0.016 52.051 52.037 0.051 0.000 0.885 129 A CB -0.036 19.002 19.000 0.063 0.000 0.933 129 A HN 0.230 nan 8.150 nan 0.000 0.506 130 K N 0.614 120.996 120.400 -0.031 0.000 2.032 130 K HA -0.230 4.091 4.320 0.001 0.000 0.209 130 K C 1.002 177.492 176.600 -0.183 0.000 1.048 130 K CA 2.030 58.182 56.287 -0.224 0.000 0.927 130 K CB -0.179 32.004 32.500 -0.528 0.000 0.712 130 K HN 0.306 nan 8.250 nan 0.000 0.441 131 D N 0.524 120.848 120.400 -0.127 0.000 2.117 131 D HA -0.164 4.477 4.640 0.001 0.000 0.197 131 D C 1.797 178.069 176.300 -0.046 0.000 0.987 131 D CA 1.096 55.041 54.000 -0.091 0.000 0.829 131 D CB -0.061 40.700 40.800 -0.066 0.000 0.961 131 D HN 0.314 nan 8.370 nan 0.000 0.460 132 K N -0.034 120.351 120.400 -0.025 0.000 2.026 132 K HA -0.153 4.167 4.320 0.001 0.000 0.208 132 K C 2.052 178.666 176.600 0.024 0.000 1.048 132 K CA 1.008 57.295 56.287 -0.000 0.000 0.929 132 K CB -0.115 32.385 32.500 0.000 0.000 0.713 132 K HN -0.060 nan 8.250 nan 0.000 0.439 133 M N 0.306 119.920 119.600 0.023 0.000 2.149 133 M HA -0.084 4.397 4.480 0.001 0.000 0.261 133 M C 1.423 177.799 176.300 0.127 0.000 1.064 133 M CA 1.488 56.822 55.300 0.058 0.000 1.102 133 M CB 0.071 32.697 32.600 0.044 0.000 1.369 133 M HN 0.153 nan 8.290 nan 0.000 0.408 134 M N -0.014 119.620 119.600 0.056 0.000 2.561 134 M HA 0.135 4.615 4.480 0.001 0.000 0.238 134 M C 0.321 176.625 176.300 0.007 0.000 1.131 134 M CA 0.033 55.360 55.300 0.045 0.000 1.046 134 M CB -1.606 30.969 32.600 -0.042 0.000 1.532 134 M HN 0.203 nan 8.290 nan 0.000 0.497 135 N N 1.700 120.415 118.700 0.025 0.000 2.434 135 N HA 0.099 4.839 4.740 0.001 0.000 0.268 135 N C 1.137 176.650 175.510 0.005 0.000 1.256 135 N CA 1.537 54.593 53.050 0.011 0.000 0.914 135 N CB 0.377 38.885 38.487 0.034 0.000 1.088 135 N HN 0.573 nan 8.380 nan 0.000 0.478 136 G N 2.415 111.163 108.800 -0.085 0.000 2.194 136 G HA2 -0.208 3.752 3.960 0.001 0.000 0.236 136 G HA3 -0.208 3.752 3.960 0.001 0.000 0.236 136 G C 0.736 175.302 174.900 -0.557 0.000 0.987 136 G CA 0.257 45.212 45.100 -0.242 0.000 0.635 136 G HN 1.491 nan 8.290 nan 0.000 0.520 137 G N -0.404 108.184 108.800 -0.354 0.000 2.246 137 G HA2 -0.281 3.680 3.960 0.001 0.000 0.273 137 G HA3 -0.281 3.680 3.960 0.001 0.000 0.273 137 G C 0.520 175.141 174.900 -0.464 0.000 1.055 137 G CA 1.139 46.049 45.100 -0.317 0.000 0.851 137 G HN 1.027 nan 8.290 nan 0.000 0.500 138 H N -1.668 117.159 119.070 -0.404 0.000 2.539 138 H HA 0.262 4.818 4.556 0.001 0.000 0.267 138 H C 0.466 175.249 175.328 -0.908 0.000 0.982 138 H CA 0.844 56.385 56.048 -0.845 0.000 1.146 138 H CB 0.366 29.068 29.762 -1.767 0.000 1.382 138 H HN 0.640 nan 8.280 nan 0.000 0.577 139 Y N -0.719 119.536 120.300 -0.075 0.000 2.609 139 Y HA 0.300 4.850 4.550 0.000 0.000 0.342 139 Y C 0.288 176.203 175.900 0.025 0.000 1.058 139 Y CA -1.015 57.091 58.100 0.011 0.000 1.055 139 Y CB 1.431 39.925 38.460 0.057 0.000 1.292 139 Y HN -0.295 nan 8.280 nan 0.000 0.476 140 T N 1.266 115.948 114.554 0.213 0.000 2.795 140 T HA 0.261 4.612 4.350 0.001 0.000 0.282 140 T C -1.406 173.396 174.700 0.171 0.000 0.980 140 T CA -0.469 61.720 62.100 0.150 0.000 1.012 140 T CB 0.221 69.143 68.868 0.090 0.000 0.936 140 T HN 0.391 nan 8.240 nan 0.000 0.457 141 Y N 2.194 122.520 120.300 0.043 0.000 2.310 141 Y HA 0.532 5.083 4.550 0.001 0.000 0.326 141 Y C 0.415 176.323 175.900 0.013 0.000 1.151 141 Y CA -0.194 57.920 58.100 0.024 0.000 1.195 141 Y CB 1.210 39.676 38.460 0.010 0.000 1.210 141 Y HN 0.598 nan 8.280 nan 0.000 0.483 142 S N 3.116 118.494 115.700 -0.536 0.000 2.542 142 S HA 0.373 4.843 4.470 0.001 0.000 0.293 142 S C -0.387 173.965 174.600 -0.413 0.000 1.089 142 S CA -0.659 57.353 58.200 -0.314 0.000 0.961 142 S CB 1.194 64.255 63.200 -0.231 0.000 1.062 142 S HN 0.830 nan 8.310 nan 0.000 0.483 143 E N 1.723 121.839 120.200 -0.141 0.000 2.465 143 E HA 0.177 4.527 4.350 0.001 0.000 0.195 143 E C -0.326 176.228 176.600 -0.076 0.000 1.028 143 E CA -0.317 56.037 56.400 -0.076 0.000 0.899 143 E CB 0.216 29.928 29.700 0.020 0.000 1.032 143 E HN 0.487 nan 8.360 nan 0.000 0.468 144 N N 1.312 119.957 118.700 -0.091 0.000 2.441 144 N HA 0.017 4.757 4.740 0.001 0.000 0.251 144 N C 0.956 176.430 175.510 -0.060 0.000 1.242 144 N CA 0.290 53.305 53.050 -0.059 0.000 0.898 144 N CB 0.704 39.162 38.487 -0.048 0.000 1.100 144 N HN 0.135 nan 8.380 nan 0.000 0.443 145 R N 0.310 120.793 120.500 -0.030 0.000 2.096 145 R HA 0.016 4.357 4.340 0.001 0.000 0.235 145 R C 0.041 176.338 176.300 -0.004 0.000 1.127 145 R CA 0.861 56.950 56.100 -0.018 0.000 0.968 145 R CB 0.161 30.465 30.300 0.006 0.000 0.861 145 R HN 0.274 nan 8.270 nan 0.000 0.440 146 V N 0.713 120.636 119.914 0.014 0.000 2.709 146 V HA 0.253 4.373 4.120 0.001 0.000 0.308 146 V C -0.967 175.136 176.094 0.016 0.000 1.062 146 V CA -0.909 61.418 62.300 0.045 0.000 0.901 146 V CB 2.121 34.000 31.823 0.094 0.000 1.003 146 V HN -0.007 nan 8.190 nan 0.000 0.425 147 E N 3.213 123.420 120.200 0.012 0.000 2.238 147 E HA 0.621 4.971 4.350 0.001 0.000 0.267 147 E C -1.070 175.545 176.600 0.023 0.000 0.887 147 E CA -0.690 55.706 56.400 -0.006 0.000 0.769 147 E CB 1.981 31.647 29.700 -0.056 0.000 1.187 147 E HN 0.611 nan 8.360 nan 0.000 0.416 148 K N 3.045 123.458 120.400 0.022 0.000 2.541 148 K HA 0.355 4.676 4.320 0.001 0.000 0.250 148 K C -1.756 174.863 176.600 0.030 0.000 0.950 148 K CA -0.648 55.658 56.287 0.031 0.000 0.805 148 K CB 1.145 33.661 32.500 0.027 0.000 1.166 148 K HN 0.416 nan 8.250 nan 0.000 0.430 149 D N 3.558 123.983 120.400 0.042 0.000 2.440 149 D HA 0.352 4.993 4.640 0.001 0.000 0.252 149 D C 0.641 176.972 176.300 0.053 0.000 1.180 149 D CA 0.885 54.914 54.000 0.048 0.000 0.894 149 D CB 1.162 42.000 40.800 0.062 0.000 1.111 149 D HN 0.827 nan 8.370 nan 0.000 0.544 150 G N 2.999 111.824 108.800 0.041 0.000 2.629 150 G HA2 -0.344 3.617 3.960 0.001 0.000 0.313 150 G HA3 -0.344 3.617 3.960 0.001 0.000 0.313 150 G C 0.946 175.869 174.900 0.039 0.000 1.217 150 G CA 0.805 45.928 45.100 0.039 0.000 0.994 150 G HN 0.890 nan 8.290 nan 0.000 0.549 151 L N -0.471 120.779 121.223 0.045 0.000 2.591 151 L HA 0.556 4.896 4.340 0.001 0.000 0.228 151 L C 0.816 177.719 176.870 0.054 0.000 1.133 151 L CA 0.426 55.292 54.840 0.043 0.000 0.880 151 L CB 0.204 42.288 42.059 0.041 0.000 1.033 151 L HN 0.373 nan 8.230 nan 0.000 0.450 152 I N 2.509 123.119 120.570 0.067 0.000 2.328 152 I HA 0.322 4.492 4.170 0.001 0.000 0.287 152 I C -0.831 175.327 176.117 0.069 0.000 1.012 152 I CA -0.426 60.921 61.300 0.079 0.000 1.195 152 I CB 1.405 39.469 38.000 0.106 0.000 1.350 152 I HN 0.113 nan 8.210 nan 0.000 0.464 153 L N 8.410 129.682 121.223 0.081 0.000 2.319 153 L HA 0.623 4.963 4.340 0.001 0.000 0.281 153 L C 0.070 177.053 176.870 0.188 0.000 1.005 153 L CA 0.189 55.091 54.840 0.104 0.000 0.828 153 L CB 1.567 43.666 42.059 0.068 0.000 1.227 153 L HN 0.719 nan 8.230 nan 0.000 0.415 154 T N 1.006 115.642 114.554 0.136 0.000 2.916 154 T HA 0.883 5.234 4.350 0.001 0.000 0.292 154 T C -0.390 174.333 174.700 0.039 0.000 1.064 154 T CA -0.697 61.447 62.100 0.074 0.000 1.011 154 T CB 1.804 70.649 68.868 -0.038 0.000 1.152 154 T HN 0.643 nan 8.240 nan 0.000 0.510 155 S N -1.277 114.345 115.700 -0.130 0.000 2.643 155 S HA 0.485 4.955 4.470 0.001 0.000 0.270 155 S C 0.219 174.701 174.600 -0.197 0.000 1.166 155 S CA -0.873 57.233 58.200 -0.157 0.000 0.815 155 S CB 1.676 64.767 63.200 -0.181 0.000 1.139 155 S HN 0.787 nan 8.310 nan 0.000 0.472 156 R N 0.215 120.632 120.500 -0.139 0.000 2.146 156 R HA 0.378 4.719 4.340 0.001 0.000 0.206 156 R C 0.977 177.255 176.300 -0.036 0.000 1.049 156 R CA 0.607 56.649 56.100 -0.097 0.000 1.029 156 R CB 0.123 30.360 30.300 -0.106 0.000 0.949 156 R HN 0.652 nan 8.270 nan 0.000 0.471 157 G N -0.481 108.296 108.800 -0.039 0.000 2.488 157 G HA2 0.205 4.165 3.960 0.001 0.000 0.301 157 G HA3 0.205 4.165 3.960 0.001 0.000 0.301 157 G C -2.573 172.326 174.900 -0.002 0.000 1.339 157 G CA -0.880 44.252 45.100 0.054 0.000 0.803 157 G HN -0.316 nan 8.290 nan 0.000 0.482 158 P HA -0.057 nan 4.420 nan 0.000 0.216 158 P C 1.926 179.237 177.300 0.019 0.000 1.154 158 P CA 2.129 65.228 63.100 -0.002 0.000 0.865 158 P CB 0.120 31.828 31.700 0.014 0.000 0.789 159 G N -1.552 107.276 108.800 0.047 0.000 2.679 159 G HA2 -0.124 3.836 3.960 0.001 0.000 0.212 159 G HA3 -0.124 3.836 3.960 0.001 0.000 0.212 159 G C 1.105 176.058 174.900 0.090 0.000 1.137 159 G CA 1.153 46.300 45.100 0.079 0.000 0.787 159 G HN 0.393 nan 8.290 nan 0.000 0.534 160 T N -3.226 111.360 114.554 0.053 0.000 3.069 160 T HA 0.217 4.567 4.350 0.001 0.000 0.252 160 T C 2.131 176.888 174.700 0.095 0.000 1.053 160 T CA 0.700 62.841 62.100 0.068 0.000 0.964 160 T CB 0.359 69.240 68.868 0.021 0.000 1.005 160 T HN 0.005 nan 8.240 nan 0.000 0.532 161 S N 1.152 116.879 115.700 0.045 0.000 2.382 161 S HA 0.059 4.529 4.470 0.001 0.000 0.228 161 S C 1.245 175.861 174.600 0.027 0.000 1.027 161 S CA 1.012 59.219 58.200 0.011 0.000 0.991 161 S CB -0.521 62.592 63.200 -0.147 0.000 0.823 161 S HN 0.583 nan 8.310 nan 0.000 0.469 162 F N 1.715 121.724 119.950 0.099 0.000 2.113 162 F HA -0.077 4.451 4.527 0.001 0.000 0.297 162 F C 2.495 178.342 175.800 0.078 0.000 1.103 162 F CA 1.120 59.165 58.000 0.075 0.000 1.248 162 F CB -0.388 38.640 39.000 0.045 0.000 0.999 162 F HN 0.192 nan 8.300 nan 0.000 0.475 163 E N -0.347 120.014 120.200 0.269 0.000 2.077 163 E HA -0.236 4.114 4.350 0.001 0.000 0.193 163 E C 1.946 178.652 176.600 0.178 0.000 0.989 163 E CA 1.373 57.880 56.400 0.179 0.000 0.800 163 E CB -0.384 29.401 29.700 0.142 0.000 0.746 163 E HN 0.380 nan 8.360 nan 0.000 0.452 164 F N 1.545 121.513 119.950 0.030 0.000 2.069 164 F HA -0.215 4.312 4.527 -0.000 0.000 0.298 164 F C 2.180 177.982 175.800 0.004 0.000 1.113 164 F CA 1.637 59.639 58.000 0.004 0.000 1.214 164 F CB -0.596 38.395 39.000 -0.016 0.000 0.978 164 F HN -0.032 nan 8.300 nan 0.000 0.474 165 A N 0.673 123.469 122.820 -0.040 0.000 1.902 165 A HA -0.144 4.176 4.320 0.001 0.000 0.217 165 A C 2.327 179.850 177.584 -0.102 0.000 1.181 165 A CA 1.894 53.833 52.037 -0.163 0.000 0.623 165 A CB -1.281 17.693 19.000 -0.043 0.000 0.818 165 A HN 0.523 nan 8.150 nan 0.000 0.443 166 L N -0.888 120.335 121.223 0.001 0.000 2.141 166 L HA -0.162 4.178 4.340 0.001 0.000 0.209 166 L C 3.045 179.900 176.870 -0.025 0.000 1.094 166 L CA 0.854 55.700 54.840 0.011 0.000 0.763 166 L CB -0.476 41.618 42.059 0.058 0.000 0.908 166 L HN 0.443 nan 8.230 nan 0.000 0.437 167 A N 0.435 123.231 122.820 -0.039 0.000 1.902 167 A HA -0.171 4.149 4.320 0.001 0.000 0.217 167 A C 2.205 179.729 177.584 -0.099 0.000 1.181 167 A CA 1.432 53.439 52.037 -0.051 0.000 0.623 167 A CB -0.597 18.390 19.000 -0.022 0.000 0.818 167 A HN 0.345 nan 8.150 nan 0.000 0.443 168 I N -0.469 119.985 120.570 -0.193 0.000 2.163 168 I HA -0.234 3.937 4.170 0.001 0.000 0.243 168 I C 2.356 178.411 176.117 -0.104 0.000 1.085 168 I CA 1.251 62.437 61.300 -0.191 0.000 1.347 168 I CB -0.459 37.361 38.000 -0.300 0.000 1.044 168 I HN 0.152 nan 8.210 nan 0.000 0.408 169 V N 0.773 120.637 119.914 -0.084 0.000 2.287 169 V HA -0.331 3.789 4.120 0.001 0.000 0.248 169 V C 2.529 178.605 176.094 -0.030 0.000 1.053 169 V CA 2.304 64.577 62.300 -0.044 0.000 1.027 169 V CB -0.706 31.102 31.823 -0.026 0.000 0.646 169 V HN 0.512 nan 8.190 nan 0.000 0.447 170 E N 0.205 120.388 120.200 -0.028 0.000 2.085 170 E HA -0.253 4.098 4.350 0.001 0.000 0.194 170 E C 2.214 178.804 176.600 -0.018 0.000 0.994 170 E CA 1.486 57.876 56.400 -0.017 0.000 0.801 170 E CB -0.241 29.452 29.700 -0.011 0.000 0.743 170 E HN 0.570 nan 8.360 nan 0.000 0.453 171 A N 0.307 123.111 122.820 -0.027 0.000 1.933 171 A HA -0.139 4.182 4.320 0.001 0.000 0.218 171 A C 1.995 179.569 177.584 -0.017 0.000 1.175 171 A CA 1.076 53.100 52.037 -0.021 0.000 0.628 171 A CB -0.286 18.697 19.000 -0.028 0.000 0.814 171 A HN 0.267 nan 8.150 nan 0.000 0.444 172 L N -0.814 120.396 121.223 -0.022 0.000 2.145 172 L HA 0.111 4.451 4.340 0.001 0.000 0.201 172 L C 1.352 178.216 176.870 -0.010 0.000 1.075 172 L CA 1.514 56.345 54.840 -0.015 0.000 0.773 172 L CB -0.525 41.524 42.059 -0.017 0.000 0.936 172 L HN 0.285 nan 8.230 nan 0.000 0.451 173 N N -0.984 117.709 118.700 -0.011 0.000 2.171 173 N HA 0.351 5.091 4.740 0.001 0.000 0.212 173 N C 0.422 175.929 175.510 -0.005 0.000 1.184 173 N CA 0.797 53.843 53.050 -0.007 0.000 0.888 173 N CB 1.199 39.682 38.487 -0.006 0.000 1.038 173 N HN 0.253 nan 8.380 nan 0.000 0.517 174 G N 0.907 109.703 108.800 -0.006 0.000 2.712 174 G HA2 -0.223 3.737 3.960 0.001 0.000 0.683 174 G HA3 -0.223 3.737 3.960 0.001 0.000 0.683 174 G C 0.347 175.245 174.900 -0.003 0.000 1.320 174 G CA -0.355 44.742 45.100 -0.004 0.000 0.847 174 G HN 0.111 nan 8.290 nan 0.000 0.553 175 K N -0.107 120.292 120.400 -0.001 0.000 2.097 175 K HA -0.066 4.255 4.320 0.001 0.000 0.205 175 K C 2.303 178.903 176.600 0.001 0.000 1.050 175 K CA 1.663 57.950 56.287 -0.000 0.000 0.938 175 K CB -0.014 32.487 32.500 0.001 0.000 0.718 175 K HN 0.617 nan 8.250 nan 0.000 0.442 176 E N 0.818 121.018 120.200 0.000 0.000 2.051 176 E HA -0.171 4.179 4.350 0.001 0.000 0.192 176 E C 1.933 178.533 176.600 0.001 0.000 0.991 176 E CA 1.097 57.498 56.400 0.001 0.000 0.799 176 E CB 0.160 29.860 29.700 0.000 0.000 0.748 176 E HN -0.000 nan 8.360 nan 0.000 0.449 177 V N 1.260 121.174 119.914 0.001 0.000 2.332 177 V HA -0.296 3.824 4.120 0.001 0.000 0.248 177 V C 2.444 178.540 176.094 0.004 0.000 1.055 177 V CA 1.873 64.174 62.300 0.002 0.000 1.038 177 V CB -0.830 30.994 31.823 0.000 0.000 0.651 177 V HN 0.462 nan 8.190 nan 0.000 0.450 178 A N -0.078 122.744 122.820 0.003 0.000 1.908 178 A HA -0.140 4.180 4.320 0.001 0.000 0.218 178 A C 2.412 180.002 177.584 0.009 0.000 1.181 178 A CA 2.194 54.234 52.037 0.006 0.000 0.627 178 A CB -0.760 18.242 19.000 0.004 0.000 0.818 178 A HN 0.586 nan 8.150 nan 0.000 0.445 179 A N -0.826 121.997 122.820 0.005 0.000 1.930 179 A HA -0.172 4.148 4.320 0.001 0.000 0.217 179 A C 2.108 179.693 177.584 0.003 0.000 1.175 179 A CA 1.606 53.645 52.037 0.003 0.000 0.627 179 A CB -0.525 18.475 19.000 0.001 0.000 0.815 179 A HN 0.645 nan 8.150 nan 0.000 0.443 180 Q N -0.521 119.281 119.800 0.003 0.000 2.084 180 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 180 Q C 2.089 178.092 176.000 0.006 0.000 0.978 180 Q CA 1.654 57.459 55.803 0.003 0.000 0.844 180 Q CB -0.336 28.404 28.738 0.003 0.000 0.898 180 Q HN 0.475 nan 8.270 nan 0.000 0.426 181 V N 1.245 121.165 119.914 0.011 0.000 2.427 181 V HA -0.264 3.856 4.120 0.001 0.000 0.248 181 V C 2.238 178.344 176.094 0.020 0.000 1.051 181 V CA 1.848 64.159 62.300 0.019 0.000 1.048 181 V CB -0.477 31.361 31.823 0.025 0.000 0.666 181 V HN 0.320 nan 8.190 nan 0.000 0.456 182 K N 0.317 120.726 120.400 0.014 0.000 2.097 182 K HA -0.158 4.163 4.320 0.001 0.000 0.206 182 K C 2.208 178.797 176.600 -0.018 0.000 1.049 182 K CA 1.408 57.697 56.287 0.003 0.000 0.933 182 K CB -0.306 32.195 32.500 0.003 0.000 0.717 182 K HN 0.412 nan 8.250 nan 0.000 0.442 183 A N 1.839 124.651 122.820 -0.013 0.000 1.873 183 A HA -0.107 4.213 4.320 0.001 0.000 0.218 183 A C -0.550 177.019 177.584 -0.026 0.000 1.193 183 A CA 1.385 53.410 52.037 -0.020 0.000 0.629 183 A CB -1.601 17.392 19.000 -0.012 0.000 0.826 183 A HN 0.399 nan 8.150 nan 0.000 0.447 184 P HA 0.040 nan 4.420 nan 0.000 0.242 184 P C 0.945 178.227 177.300 -0.030 0.000 1.197 184 P CA 0.437 63.526 63.100 -0.017 0.000 0.765 184 P CB -0.089 31.608 31.700 -0.004 0.000 0.936 185 L N -1.351 119.841 121.223 -0.051 0.000 2.395 185 L HA -0.015 4.325 4.340 0.001 0.000 0.218 185 L C 0.514 177.294 176.870 -0.151 0.000 1.130 185 L CA 0.142 54.921 54.840 -0.101 0.000 0.826 185 L CB -0.541 41.427 42.059 -0.152 0.000 0.941 185 L HN -0.253 nan 8.230 nan 0.000 0.451 186 V N 0.044 119.889 119.914 -0.115 0.000 5.925 186 V HA -0.264 3.857 4.120 0.001 0.000 0.321 186 V C 0.437 176.436 176.094 -0.158 0.000 0.499 186 V CA 0.308 62.543 62.300 -0.108 0.000 0.667 186 V CB -2.505 29.270 31.823 -0.080 0.000 0.336 186 V HN 0.239 nan 8.190 nan 0.000 1.132 187 L N -0.012 121.101 121.223 -0.183 0.000 2.464 187 L HA 0.332 4.672 4.340 0.001 0.000 0.264 187 L C 1.219 178.022 176.870 -0.111 0.000 1.199 187 L CA -0.033 54.686 54.840 -0.201 0.000 0.818 187 L CB 0.402 42.345 42.059 -0.194 0.000 1.102 187 L HN 0.331 nan 8.230 nan 0.000 0.473 188 K N 0.000 120.346 120.400 -0.091 0.000 2.780 188 K HA 0.000 4.320 4.320 0.001 0.000 0.191 188 K CA 0.000 56.257 56.287 -0.050 0.000 0.838 188 K CB 0.000 32.481 32.500 -0.032 0.000 1.064 188 K HN 0.000 nan 8.250 nan 0.000 0.543