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 3hzv_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPSS LAVSAGEKVT MScKSSRTRK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFTGSGSGTD FTLTISSVQA EDLAVYYcKQ SYNLRTFGGG DATA SEQUENCE TKLELKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KSIAVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDKKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.312 176.300 0.020 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.809 40.800 0.014 0.000 0.688 2 I N 1.795 122.376 120.570 0.019 0.000 2.354 2 I HA 0.275 4.433 4.170 -0.020 0.000 0.286 2 I C 0.110 176.238 176.117 0.018 0.000 1.007 2 I CA -1.147 60.166 61.300 0.022 0.000 1.167 2 I CB 1.915 39.932 38.000 0.028 0.000 1.320 2 I HN 0.176 nan 8.210 nan 0.000 0.458 3 V N 7.176 127.105 119.914 0.024 0.000 2.498 3 V HA 0.336 4.444 4.120 -0.020 0.000 0.279 3 V C 0.383 176.497 176.094 0.034 0.000 1.048 3 V CA -0.309 62.009 62.300 0.029 0.000 0.967 3 V CB 1.226 33.068 31.823 0.031 0.000 0.988 3 V HN 0.570 nan 8.190 nan 0.000 0.473 4 M N 4.821 124.443 119.600 0.038 0.000 2.294 4 M HA 0.530 4.998 4.480 -0.020 0.000 0.335 4 M C -0.121 176.217 176.300 0.063 0.000 1.079 4 M CA -0.322 55.003 55.300 0.042 0.000 0.982 4 M CB 1.624 34.237 32.600 0.021 0.000 1.651 4 M HN 0.826 nan 8.290 nan 0.000 0.437 5 T N 0.708 115.305 114.554 0.071 0.000 2.900 5 T HA 0.787 5.125 4.350 -0.020 0.000 0.295 5 T C -0.609 174.151 174.700 0.100 0.000 1.044 5 T CA -0.875 61.275 62.100 0.082 0.000 0.995 5 T CB 2.538 71.449 68.868 0.073 0.000 1.072 5 T HN 0.636 nan 8.240 nan 0.000 0.473 6 Q N 0.537 120.404 119.800 0.112 0.000 2.413 6 Q HA 0.733 5.061 4.340 -0.020 0.000 0.276 6 Q C -1.213 174.862 176.000 0.125 0.000 1.099 6 Q CA -1.051 54.837 55.803 0.142 0.000 0.814 6 Q CB 2.516 31.353 28.738 0.165 0.000 1.379 6 Q HN 0.806 nan 8.270 nan 0.000 0.436 7 S N 1.253 117.036 115.700 0.139 0.000 2.536 7 S HA 0.653 5.111 4.470 -0.020 0.000 0.271 7 S C -2.761 171.902 174.600 0.105 0.000 1.134 7 S CA -1.302 56.961 58.200 0.104 0.000 0.897 7 S CB 1.606 64.857 63.200 0.084 0.000 1.094 7 S HN 0.375 nan 8.310 nan 0.000 0.473 8 P HA 0.388 nan 4.420 nan 0.000 0.279 8 P C 0.300 177.641 177.300 0.068 0.000 1.276 8 P CA -0.442 62.696 63.100 0.063 0.000 0.801 8 P CB 0.735 32.463 31.700 0.046 0.000 1.127 9 S N -0.884 114.849 115.700 0.056 0.000 2.383 9 S HA 0.005 4.463 4.470 -0.020 0.000 0.227 9 S C 1.005 175.634 174.600 0.048 0.000 1.026 9 S CA 1.097 59.328 58.200 0.051 0.000 0.981 9 S CB -0.422 62.803 63.200 0.042 0.000 0.818 9 S HN 0.801 nan 8.310 nan 0.000 0.472 10 S N -0.068 115.659 115.700 0.047 0.000 2.567 10 S HA 0.723 5.181 4.470 -0.020 0.000 0.270 10 S C -1.170 173.458 174.600 0.047 0.000 1.152 10 S CA -1.187 57.043 58.200 0.050 0.000 0.835 10 S CB 1.538 64.764 63.200 0.044 0.000 1.115 10 S HN 0.510 nan 8.310 nan 0.000 0.459 11 L N -1.601 119.655 121.223 0.055 0.000 2.838 11 L HA 1.038 5.366 4.340 -0.020 0.000 0.266 11 L C -1.465 175.444 176.870 0.065 0.000 1.040 11 L CA -1.222 53.647 54.840 0.049 0.000 0.906 11 L CB 1.133 43.212 42.059 0.034 0.000 1.501 11 L HN 1.236 nan 8.230 nan 0.000 0.407 12 A N 1.200 124.059 122.820 0.066 0.000 2.371 12 A HA 0.903 5.211 4.320 -0.020 0.000 0.311 12 A C -1.360 176.260 177.584 0.060 0.000 1.068 12 A CA -0.658 51.431 52.037 0.087 0.000 0.744 12 A CB 2.090 21.170 19.000 0.132 0.000 1.239 12 A HN 0.674 nan 8.150 nan 0.000 0.435 13 V N 1.281 121.223 119.914 0.048 0.000 2.841 13 V HA 0.485 4.593 4.120 -0.020 0.000 0.310 13 V C 0.170 176.267 176.094 0.004 0.000 1.090 13 V CA -0.490 61.820 62.300 0.016 0.000 0.930 13 V CB 2.626 34.442 31.823 -0.011 0.000 1.014 13 V HN 1.019 nan 8.190 nan 0.000 0.425 14 S N 2.915 118.609 115.700 -0.009 0.000 2.580 14 S HA 0.569 5.027 4.470 -0.020 0.000 0.274 14 S C 0.404 174.980 174.600 -0.039 0.000 1.329 14 S CA 0.039 58.222 58.200 -0.029 0.000 1.036 14 S CB 1.319 64.502 63.200 -0.028 0.000 0.919 14 S HN 1.174 nan 8.310 nan 0.000 0.515 15 A N 1.567 124.358 122.820 -0.048 0.000 2.565 15 A HA 0.456 4.764 4.320 -0.020 0.000 0.237 15 A C 1.550 179.105 177.584 -0.050 0.000 1.053 15 A CA 0.398 52.406 52.037 -0.049 0.000 0.755 15 A CB -1.051 17.919 19.000 -0.050 0.000 0.980 15 A HN 1.815 nan 8.150 nan 0.000 0.506 16 G N 1.114 109.879 108.800 -0.057 0.000 2.217 16 G HA2 -0.179 3.769 3.960 -0.020 0.000 0.246 16 G HA3 -0.179 3.769 3.960 -0.020 0.000 0.246 16 G C 0.130 174.992 174.900 -0.063 0.000 0.990 16 G CA 0.436 45.501 45.100 -0.058 0.000 0.627 16 G HN 0.816 nan 8.290 nan 0.000 0.522 17 E N 0.267 120.430 120.200 -0.062 0.000 2.292 17 E HA 0.550 4.888 4.350 -0.020 0.000 0.258 17 E C 0.237 176.787 176.600 -0.083 0.000 1.115 17 E CA -0.687 55.677 56.400 -0.061 0.000 0.929 17 E CB 0.938 30.610 29.700 -0.046 0.000 1.161 17 E HN 0.354 nan 8.360 nan 0.000 0.453 18 K N 0.216 120.568 120.400 -0.080 0.000 2.174 18 K HA 0.361 4.669 4.320 -0.020 0.000 0.275 18 K C -1.052 175.486 176.600 -0.102 0.000 1.015 18 K CA -0.401 55.826 56.287 -0.101 0.000 0.933 18 K CB 0.869 33.317 32.500 -0.086 0.000 1.025 18 K HN 0.118 nan 8.250 nan 0.000 0.463 19 V N 3.114 122.945 119.914 -0.138 0.000 2.540 19 V HA 0.382 4.490 4.120 -0.020 0.000 0.302 19 V C -0.827 175.172 176.094 -0.157 0.000 1.035 19 V CA -0.680 61.536 62.300 -0.139 0.000 0.873 19 V CB 2.133 33.855 31.823 -0.169 0.000 0.992 19 V HN 0.882 nan 8.190 nan 0.000 0.428 20 T N 6.666 121.149 114.554 -0.119 0.000 2.840 20 T HA 0.674 5.012 4.350 -0.020 0.000 0.287 20 T C -0.456 174.193 174.700 -0.086 0.000 0.991 20 T CA -0.444 61.588 62.100 -0.112 0.000 0.964 20 T CB 1.132 69.959 68.868 -0.070 0.000 0.954 20 T HN 0.734 nan 8.240 nan 0.000 0.438 21 M N 0.711 120.244 119.600 -0.112 0.000 2.518 21 M HA 0.847 5.315 4.480 -0.020 0.000 0.300 21 M C -1.147 175.211 176.300 0.096 0.000 1.175 21 M CA -0.759 54.531 55.300 -0.016 0.000 0.890 21 M CB 2.332 34.917 32.600 -0.025 0.000 1.710 21 M HN 0.305 nan 8.290 nan 0.000 0.453 22 S N 1.147 116.978 115.700 0.219 0.000 2.568 22 S HA 0.774 5.233 4.470 -0.020 0.000 0.302 22 S C -1.390 173.450 174.600 0.399 0.000 1.082 22 S CA -0.725 57.652 58.200 0.296 0.000 1.009 22 S CB 1.934 65.236 63.200 0.169 0.000 1.069 22 S HN 0.859 nan 8.310 nan 0.000 0.500 23 c N 2.771 121.617 118.600 0.409 0.000 2.535 23 c HA 0.765 5.323 4.570 -0.020 0.000 0.319 23 c C -0.982 173.265 174.090 0.261 0.000 1.171 23 c CA -0.623 55.866 56.329 0.268 0.000 1.394 23 c CB 0.478 43.024 42.510 0.060 0.000 1.990 23 c HN 1.033 nan 8.230 nan 0.000 0.466 24 K N 3.786 124.290 120.400 0.174 0.000 2.371 24 K HA 0.760 5.068 4.320 -0.020 0.000 0.251 24 K C -0.436 176.242 176.600 0.130 0.000 0.934 24 K CA -0.078 56.304 56.287 0.158 0.000 0.798 24 K CB 1.811 34.371 32.500 0.101 0.000 1.204 24 K HN 0.882 nan 8.250 nan 0.000 0.427 25 S N 1.025 116.814 115.700 0.147 0.000 2.578 25 S HA 0.170 4.628 4.470 -0.020 0.000 0.301 25 S C 0.665 175.304 174.600 0.065 0.000 1.091 25 S CA -0.583 57.676 58.200 0.097 0.000 1.032 25 S CB 1.570 64.840 63.200 0.116 0.000 1.064 25 S HN 0.671 nan 8.310 nan 0.000 0.508 26 S N 0.916 116.642 115.700 0.043 0.000 2.603 26 S HA 0.080 4.538 4.470 -0.020 0.000 0.229 26 S C 1.203 175.814 174.600 0.018 0.000 0.972 26 S CA 0.444 58.662 58.200 0.029 0.000 0.935 26 S CB -0.765 62.451 63.200 0.026 0.000 0.769 26 S HN 0.989 nan 8.310 nan 0.000 0.536 27 R N -0.519 120.019 120.500 0.063 0.000 2.044 27 R HA -0.223 4.105 4.340 -0.020 0.000 0.165 27 R C 1.251 177.563 176.300 0.021 0.000 0.851 27 R CA 2.001 58.125 56.100 0.041 0.000 1.843 27 R CB -2.445 27.883 30.300 0.047 0.000 0.828 27 R HN 0.657 nan 8.270 nan 0.000 0.646 28 T N -1.479 113.090 114.554 0.025 0.000 3.060 28 T HA 0.290 4.628 4.350 -0.020 0.000 0.249 28 T C 0.609 175.259 174.700 -0.084 0.000 1.079 28 T CA 0.587 62.665 62.100 -0.036 0.000 1.013 28 T CB 0.029 68.867 68.868 -0.050 0.000 0.975 28 T HN 0.526 nan 8.240 nan 0.000 0.518 29 R N 0.400 120.884 120.500 -0.028 0.000 3.770 29 R HA -0.096 4.232 4.340 -0.020 0.000 0.305 29 R C -0.860 175.392 176.300 -0.080 0.000 1.184 29 R CA 0.574 56.654 56.100 -0.034 0.000 0.823 29 R CB -1.480 28.791 30.300 -0.047 0.000 1.285 29 R HN 0.322 nan 8.270 nan 0.000 0.499 30 K N 1.238 121.576 120.400 -0.103 0.000 2.244 30 K HA 0.288 4.596 4.320 -0.020 0.000 0.260 30 K C -0.332 176.349 176.600 0.134 0.000 0.951 30 K CA -0.817 55.340 56.287 -0.217 0.000 0.826 30 K CB 1.397 33.353 32.500 -0.907 0.000 1.108 30 K HN 0.105 nan 8.250 nan 0.000 0.433 31 N N 1.730 120.575 118.700 0.241 0.000 2.408 31 N HA 0.126 4.854 4.740 -0.020 0.000 0.257 31 N C -0.787 174.976 175.510 0.422 0.000 1.064 31 N CA -0.247 53.034 53.050 0.385 0.000 0.952 31 N CB 0.372 39.122 38.487 0.438 0.000 1.093 31 N HN 0.359 nan 8.380 nan 0.000 0.490 32 Y N 3.099 123.601 120.300 0.338 0.000 2.623 32 Y HA 0.172 4.708 4.550 -0.023 0.000 0.341 32 Y C -0.101 175.783 175.900 -0.026 0.000 1.292 32 Y CA -0.256 57.998 58.100 0.257 0.000 1.840 32 Y CB 0.118 38.766 38.460 0.314 0.000 1.865 32 Y HN 0.306 nan 8.280 nan 0.000 0.440 33 L N 1.910 123.091 121.223 -0.071 0.000 2.470 33 L HA 0.827 5.155 4.340 -0.020 0.000 0.268 33 L C -1.217 175.486 176.870 -0.279 0.000 0.964 33 L CA -0.435 54.192 54.840 -0.354 0.000 0.839 33 L CB 1.511 43.001 42.059 -0.949 0.000 1.276 33 L HN 0.307 nan 8.230 nan 0.000 0.403 34 A N 4.145 126.790 122.820 -0.292 0.000 2.423 34 A HA 0.837 5.145 4.320 -0.020 0.000 0.304 34 A C -2.132 175.262 177.584 -0.317 0.000 1.104 34 A CA -0.508 51.389 52.037 -0.232 0.000 0.757 34 A CB 1.185 20.045 19.000 -0.234 0.000 1.313 34 A HN 0.715 nan 8.150 nan 0.000 0.423 35 W N -0.070 121.103 121.300 -0.213 0.000 2.632 35 W HA 0.668 5.315 4.660 -0.022 0.000 0.328 35 W C -1.218 175.158 176.519 -0.239 0.000 1.044 35 W CA 0.112 57.426 57.345 -0.052 0.000 1.225 35 W CB 1.436 30.920 29.460 0.040 0.000 1.396 35 W HN 0.583 nan 8.180 nan 0.000 0.499 36 Y N 1.248 121.808 120.300 0.433 0.000 2.446 36 Y HA 0.349 4.879 4.550 -0.032 0.000 0.345 36 Y C -0.030 176.025 175.900 0.259 0.000 0.984 36 Y CA -1.330 56.950 58.100 0.301 0.000 1.058 36 Y CB 2.093 40.724 38.460 0.284 0.000 1.220 36 Y HN 0.288 nan 8.280 nan 0.000 0.455 37 Q N 3.079 123.005 119.800 0.210 0.000 2.322 37 Q HA 0.336 4.664 4.340 -0.020 0.000 0.265 37 Q C -1.405 174.566 176.000 -0.048 0.000 0.985 37 Q CA -0.803 54.940 55.803 -0.100 0.000 0.849 37 Q CB 1.567 30.196 28.738 -0.182 0.000 1.274 37 Q HN 0.800 nan 8.270 nan 0.000 0.449 38 Q N 4.165 123.903 119.800 -0.103 0.000 2.363 38 Q HA 0.315 4.643 4.340 -0.020 0.000 0.265 38 Q C -1.265 174.688 176.000 -0.078 0.000 1.032 38 Q CA -0.456 55.333 55.803 -0.023 0.000 0.746 38 Q CB 1.163 29.963 28.738 0.104 0.000 1.237 38 Q HN 0.503 nan 8.270 nan 0.000 0.475 39 K N 3.413 123.774 120.400 -0.065 0.000 2.126 39 K HA 0.373 4.681 4.320 -0.020 0.000 0.257 39 K C -2.420 174.169 176.600 -0.019 0.000 1.007 39 K CA -1.835 54.423 56.287 -0.048 0.000 0.928 39 K CB 0.398 32.878 32.500 -0.033 0.000 1.013 39 K HN 0.412 nan 8.250 nan 0.000 0.473 40 P HA -0.097 nan 4.420 nan 0.000 0.260 40 P C 0.404 177.705 177.300 0.001 0.000 1.172 40 P CA 1.056 64.159 63.100 0.004 0.000 0.760 40 P CB 0.237 31.941 31.700 0.008 0.000 0.773 41 G N 1.827 110.630 108.800 0.004 0.000 2.166 41 G HA2 -0.274 3.674 3.960 -0.020 0.000 0.260 41 G HA3 -0.274 3.674 3.960 -0.020 0.000 0.260 41 G C 0.050 174.945 174.900 -0.008 0.000 0.986 41 G CA -0.029 45.071 45.100 -0.001 0.000 0.683 41 G HN 0.590 nan 8.290 nan 0.000 0.527 42 Q N -0.268 119.526 119.800 -0.010 0.000 2.297 42 Q HA 0.640 4.968 4.340 -0.020 0.000 0.269 42 Q C 0.009 175.997 176.000 -0.019 0.000 1.051 42 Q CA -0.587 55.207 55.803 -0.014 0.000 0.869 42 Q CB 1.617 30.347 28.738 -0.013 0.000 1.346 42 Q HN 0.243 nan 8.270 nan 0.000 0.457 43 S N 1.760 117.446 115.700 -0.023 0.000 2.603 43 S HA 0.294 4.752 4.470 -0.020 0.000 0.268 43 S C -2.238 172.350 174.600 -0.020 0.000 1.317 43 S CA -0.957 57.223 58.200 -0.034 0.000 1.012 43 S CB 0.122 63.302 63.200 -0.033 0.000 0.926 43 S HN 0.362 nan 8.310 nan 0.000 0.539 44 P HA 0.180 nan 4.420 nan 0.000 0.269 44 P C -0.696 176.656 177.300 0.086 0.000 1.215 44 P CA -0.146 62.966 63.100 0.020 0.000 0.780 44 P CB 0.370 32.023 31.700 -0.078 0.000 0.898 45 K N 2.651 123.143 120.400 0.152 0.000 2.426 45 K HA 0.358 4.666 4.320 -0.020 0.000 0.254 45 K C -0.987 175.735 176.600 0.204 0.000 0.936 45 K CA -1.022 55.350 56.287 0.141 0.000 0.801 45 K CB 0.967 33.493 32.500 0.043 0.000 1.139 45 K HN 0.237 nan 8.250 nan 0.000 0.424 46 L N 5.833 127.170 121.223 0.191 0.000 2.534 46 L HA 0.043 4.371 4.340 -0.020 0.000 0.271 46 L C 0.011 176.844 176.870 -0.061 0.000 1.178 46 L CA 0.714 55.541 54.840 -0.021 0.000 0.907 46 L CB 0.210 42.277 42.059 0.014 0.000 1.164 46 L HN 0.890 nan 8.230 nan 0.000 0.482 47 L N 5.124 126.275 121.223 -0.119 0.000 2.435 47 L HA 0.300 4.628 4.340 -0.020 0.000 0.195 47 L C 0.029 176.858 176.870 -0.068 0.000 1.072 47 L CA 0.074 54.854 54.840 -0.101 0.000 0.833 47 L CB 0.241 42.243 42.059 -0.094 0.000 1.081 47 L HN 0.468 nan 8.230 nan 0.000 0.485 48 I N -0.616 119.932 120.570 -0.037 0.000 2.686 48 I HA 0.310 4.468 4.170 -0.020 0.000 0.295 48 I C -1.075 175.031 176.117 -0.019 0.000 1.114 48 I CA -0.602 60.676 61.300 -0.036 0.000 1.038 48 I CB 1.791 39.858 38.000 0.112 0.000 1.238 48 I HN 0.039 nan 8.210 nan 0.000 0.420 49 Y N 0.259 120.509 120.300 -0.083 0.000 2.638 49 Y HA 0.579 5.157 4.550 0.046 0.000 0.339 49 Y C -0.546 175.327 175.900 -0.044 0.000 1.084 49 Y CA -1.936 56.041 58.100 -0.205 0.000 1.068 49 Y CB 0.561 38.774 38.460 -0.412 0.000 1.294 49 Y HN 0.662 nan 8.280 nan 0.000 0.480 50 W N 1.188 122.556 121.300 0.113 0.000 5.692 50 W HA -0.203 4.418 4.660 -0.064 0.000 0.371 50 W C 1.217 177.741 176.519 0.009 0.000 1.354 50 W CA 1.199 58.548 57.345 0.007 0.000 0.955 50 W CB -1.499 27.975 29.460 0.023 0.000 2.465 50 W HN 1.325 nan 8.180 nan 0.000 1.554 51 A N -2.327 120.608 122.820 0.191 0.000 3.870 51 A HA -0.459 3.849 4.320 -0.020 0.000 0.246 51 A C 1.563 179.290 177.584 0.237 0.000 0.669 51 A CA 2.962 55.134 52.037 0.225 0.000 1.221 51 A CB -2.023 17.188 19.000 0.352 0.000 1.199 51 A HN 1.389 nan 8.150 nan 0.000 0.685 52 S N -2.870 112.918 115.700 0.147 0.000 2.817 52 S HA 0.411 4.869 4.470 -0.020 0.000 0.262 52 S C 0.225 174.807 174.600 -0.031 0.000 1.051 52 S CA 0.906 59.151 58.200 0.075 0.000 1.185 52 S CB 0.155 63.408 63.200 0.089 0.000 1.152 52 S HN 0.869 nan 8.310 nan 0.000 0.653 53 T N 3.588 118.056 114.554 -0.143 0.000 2.728 53 T HA 0.389 4.727 4.350 -0.020 0.000 0.296 53 T C -0.112 174.289 174.700 -0.497 0.000 0.940 53 T CA -0.347 61.555 62.100 -0.331 0.000 1.013 53 T CB 0.701 69.298 68.868 -0.451 0.000 0.912 53 T HN 0.259 nan 8.240 nan 0.000 0.484 54 R N 2.472 122.820 120.500 -0.254 0.000 2.442 54 R HA 0.135 4.463 4.340 -0.020 0.000 0.291 54 R C 0.562 176.773 176.300 -0.148 0.000 1.069 54 R CA -0.464 55.535 56.100 -0.169 0.000 1.022 54 R CB 0.524 30.790 30.300 -0.056 0.000 0.976 54 R HN 0.586 nan 8.270 nan 0.000 0.443 55 E N 1.790 121.964 120.200 -0.043 0.000 2.418 55 E HA -0.060 4.278 4.350 -0.020 0.000 0.261 55 E C -0.595 176.045 176.600 0.067 0.000 1.070 55 E CA 0.242 56.722 56.400 0.134 0.000 0.931 55 E CB 0.778 30.557 29.700 0.132 0.000 0.954 55 E HN 0.389 nan 8.360 nan 0.000 0.439 56 S N 2.449 118.204 115.700 0.091 0.000 2.546 56 S HA 0.358 4.816 4.470 -0.020 0.000 0.290 56 S C 1.036 175.657 174.600 0.035 0.000 1.290 56 S CA 0.945 59.179 58.200 0.056 0.000 1.069 56 S CB -0.411 62.824 63.200 0.058 0.000 0.846 56 S HN 1.000 nan 8.310 nan 0.000 0.495 57 G N 2.999 111.816 108.800 0.028 0.000 2.241 57 G HA2 -0.233 3.715 3.960 -0.020 0.000 0.244 57 G HA3 -0.233 3.715 3.960 -0.020 0.000 0.244 57 G C 0.130 175.040 174.900 0.016 0.000 0.998 57 G CA 0.012 45.124 45.100 0.022 0.000 0.621 57 G HN 0.965 nan 8.290 nan 0.000 0.519 58 V N 3.368 123.284 119.914 0.003 0.000 2.521 58 V HA 0.377 4.486 4.120 -0.020 0.000 0.286 58 V C -1.136 174.998 176.094 0.066 0.000 1.034 58 V CA -0.916 61.374 62.300 -0.018 0.000 1.045 58 V CB 1.027 32.800 31.823 -0.083 0.000 0.974 58 V HN 0.204 nan 8.190 nan 0.000 0.480 59 P HA 0.055 nan 4.420 nan 0.000 0.267 59 P C 0.277 177.705 177.300 0.214 0.000 1.200 59 P CA -0.153 63.066 63.100 0.199 0.000 0.772 59 P CB 0.422 32.294 31.700 0.286 0.000 0.855 60 D N 2.325 122.788 120.400 0.105 0.000 2.371 60 D HA -0.142 4.486 4.640 -0.020 0.000 0.221 60 D C 1.313 177.627 176.300 0.024 0.000 0.986 60 D CA 0.634 54.671 54.000 0.062 0.000 0.899 60 D CB -0.465 40.350 40.800 0.025 0.000 0.902 60 D HN 0.463 nan 8.370 nan 0.000 0.530 61 R N -0.326 120.167 120.500 -0.012 0.000 2.235 61 R HA 0.018 4.346 4.340 -0.020 0.000 0.213 61 R C -0.037 176.086 176.300 -0.294 0.000 1.059 61 R CA 0.210 56.202 56.100 -0.179 0.000 0.997 61 R CB -0.633 29.501 30.300 -0.277 0.000 0.884 61 R HN 0.030 nan 8.270 nan 0.000 0.462 62 F N 1.698 121.604 119.950 -0.073 0.000 2.424 62 F HA 0.312 4.829 4.527 -0.016 0.000 0.356 62 F C -0.019 175.712 175.800 -0.117 0.000 1.110 62 F CA -0.166 57.768 58.000 -0.110 0.000 1.161 62 F CB 1.872 40.824 39.000 -0.081 0.000 1.115 62 F HN -0.170 nan 8.300 nan 0.000 0.507 63 T N 2.368 116.914 114.554 -0.013 0.000 2.879 63 T HA 0.564 4.902 4.350 -0.020 0.000 0.290 63 T C 0.001 174.643 174.700 -0.097 0.000 0.993 63 T CA -0.899 61.176 62.100 -0.043 0.000 0.975 63 T CB 1.549 70.385 68.868 -0.053 0.000 0.981 63 T HN 0.785 nan 8.240 nan 0.000 0.439 64 G N 1.711 110.478 108.800 -0.055 0.000 2.356 64 G HA2 0.653 4.601 3.960 -0.020 0.000 0.322 64 G HA3 0.653 4.601 3.960 -0.020 0.000 0.322 64 G C -0.361 174.590 174.900 0.085 0.000 1.125 64 G CA -0.515 44.574 45.100 -0.018 0.000 0.885 64 G HN 0.874 nan 8.290 nan 0.000 0.467 65 S N 0.088 115.880 115.700 0.153 0.000 2.705 65 S HA 0.959 5.417 4.470 -0.020 0.000 0.280 65 S C 0.036 174.786 174.600 0.250 0.000 1.174 65 S CA 0.009 58.305 58.200 0.160 0.000 0.823 65 S CB 1.634 64.874 63.200 0.066 0.000 1.162 65 S HN 2.553 nan 8.310 nan 0.000 0.487 66 G N -0.232 108.643 108.800 0.126 0.000 2.525 66 G HA2 0.402 4.350 3.960 -0.020 0.000 0.685 66 G HA3 0.402 4.350 3.960 -0.020 0.000 0.685 66 G C -0.511 174.315 174.900 -0.125 0.000 1.290 66 G CA -0.097 44.972 45.100 -0.052 0.000 0.915 66 G HN 1.908 nan 8.290 nan 0.000 0.548 67 S N -1.420 113.979 115.700 -0.501 0.000 2.567 67 S HA 0.811 5.269 4.470 -0.020 0.000 0.270 67 S C 1.074 175.405 174.600 -0.449 0.000 1.152 67 S CA 1.320 59.341 58.200 -0.300 0.000 0.835 67 S CB 0.942 64.105 63.200 -0.062 0.000 1.115 67 S HN 3.022 nan 8.310 nan 0.000 0.459 68 G N 2.221 110.957 108.800 -0.108 0.000 2.889 68 G HA2 -0.356 3.592 3.960 -0.020 0.000 0.308 68 G HA3 -0.356 3.592 3.960 -0.020 0.000 0.308 68 G C 0.951 175.840 174.900 -0.018 0.000 1.248 68 G CA 1.659 46.727 45.100 -0.054 0.000 0.982 68 G HN 1.969 nan 8.290 nan 0.000 0.571 69 T N -2.167 112.305 114.554 -0.136 0.000 3.010 69 T HA 0.430 4.768 4.350 -0.020 0.000 0.257 69 T C 0.121 174.775 174.700 -0.077 0.000 1.020 69 T CA 1.028 63.125 62.100 -0.004 0.000 0.938 69 T CB 0.656 69.522 68.868 -0.003 0.000 1.049 69 T HN 0.505 nan 8.240 nan 0.000 0.522 70 D N 0.784 120.913 120.400 -0.452 0.000 2.629 70 D HA 0.546 5.174 4.640 -0.020 0.000 0.250 70 D C -1.433 174.491 176.300 -0.628 0.000 1.126 70 D CA -0.295 53.517 54.000 -0.315 0.000 0.852 70 D CB 1.836 42.535 40.800 -0.168 0.000 1.335 70 D HN 0.199 nan 8.370 nan 0.000 0.518 71 F N 0.030 120.074 119.950 0.157 0.000 2.599 71 F HA 0.457 4.978 4.527 -0.011 0.000 0.311 71 F C 0.326 176.340 175.800 0.356 0.000 1.076 71 F CA -0.592 57.562 58.000 0.256 0.000 0.937 71 F CB 2.418 41.598 39.000 0.301 0.000 1.282 71 F HN -0.075 nan 8.300 nan 0.000 0.460 72 T N 2.654 117.500 114.554 0.487 0.000 2.916 72 T HA 0.542 4.880 4.350 -0.020 0.000 0.298 72 T C -1.741 172.905 174.700 -0.091 0.000 1.031 72 T CA -0.469 61.760 62.100 0.216 0.000 0.993 72 T CB 1.872 70.785 68.868 0.075 0.000 1.045 72 T HN 0.458 nan 8.240 nan 0.000 0.454 73 L N 3.151 124.036 121.223 -0.563 0.000 2.287 73 L HA 0.700 5.028 4.340 -0.020 0.000 0.287 73 L C -0.488 176.100 176.870 -0.469 0.000 1.022 73 L CA 0.186 54.508 54.840 -0.864 0.000 0.814 73 L CB 1.301 42.349 42.059 -1.685 0.000 1.217 73 L HN 0.653 nan 8.230 nan 0.000 0.420 74 T N 6.459 120.819 114.554 -0.323 0.000 2.807 74 T HA 0.615 4.953 4.350 -0.020 0.000 0.279 74 T C -0.244 174.290 174.700 -0.276 0.000 0.993 74 T CA -0.136 61.816 62.100 -0.248 0.000 0.970 74 T CB 0.993 69.762 68.868 -0.165 0.000 0.950 74 T HN 0.427 nan 8.240 nan 0.000 0.441 75 I N 3.246 123.625 120.570 -0.317 0.000 2.382 75 I HA 0.303 4.461 4.170 -0.020 0.000 0.285 75 I C 0.625 176.553 176.117 -0.315 0.000 1.007 75 I CA -0.765 60.275 61.300 -0.432 0.000 1.142 75 I CB 1.464 39.144 38.000 -0.534 0.000 1.289 75 I HN 0.633 nan 8.210 nan 0.000 0.453 76 S N 3.290 118.819 115.700 -0.285 0.000 2.584 76 S HA 0.329 4.787 4.470 -0.020 0.000 0.273 76 S C 0.405 174.882 174.600 -0.205 0.000 1.311 76 S CA -0.562 57.519 58.200 -0.198 0.000 1.034 76 S CB 1.263 64.373 63.200 -0.151 0.000 0.939 76 S HN 0.666 nan 8.310 nan 0.000 0.513 77 S N 0.588 116.199 115.700 -0.148 0.000 3.310 77 S HA -0.103 4.355 4.470 -0.020 0.000 0.381 77 S C 0.280 174.790 174.600 -0.151 0.000 0.908 77 S CA 0.294 58.419 58.200 -0.125 0.000 1.333 77 S CB -2.059 61.081 63.200 -0.101 0.000 0.931 77 S HN 0.894 nan 8.310 nan 0.000 0.570 78 V N 2.869 122.695 119.914 -0.147 0.000 2.763 78 V HA 0.031 4.139 4.120 -0.020 0.000 0.306 78 V C 0.954 176.998 176.094 -0.083 0.000 1.059 78 V CA 0.358 62.575 62.300 -0.138 0.000 1.138 78 V CB 0.524 32.286 31.823 -0.101 0.000 0.940 78 V HN 0.674 nan 8.190 nan 0.000 0.489 79 Q N 2.238 122.005 119.800 -0.056 0.000 2.248 79 Q HA 0.588 4.916 4.340 -0.020 0.000 0.263 79 Q C 1.229 177.230 176.000 0.001 0.000 1.007 79 Q CA -0.289 55.501 55.803 -0.022 0.000 0.877 79 Q CB 1.858 30.596 28.738 -0.001 0.000 1.315 79 Q HN 0.771 nan 8.270 nan 0.000 0.454 80 A N 1.565 124.380 122.820 -0.009 0.000 1.927 80 A HA -0.290 4.018 4.320 -0.020 0.000 0.220 80 A C 1.743 179.335 177.584 0.012 0.000 1.185 80 A CA 2.337 54.367 52.037 -0.012 0.000 0.639 80 A CB -0.667 18.315 19.000 -0.031 0.000 0.820 80 A HN 0.908 nan 8.150 nan 0.000 0.451 81 E N -0.529 119.688 120.200 0.028 0.000 2.472 81 E HA -0.148 4.190 4.350 -0.020 0.000 0.200 81 E C 0.399 177.057 176.600 0.096 0.000 1.046 81 E CA 1.062 57.490 56.400 0.048 0.000 0.871 81 E CB -0.235 29.495 29.700 0.051 0.000 0.806 81 E HN 0.471 nan 8.360 nan 0.000 0.533 82 D N 0.811 121.289 120.400 0.130 0.000 2.355 82 D HA 0.008 4.636 4.640 -0.020 0.000 0.218 82 D C 0.500 176.944 176.300 0.240 0.000 1.004 82 D CA 0.050 54.197 54.000 0.245 0.000 0.880 82 D CB -0.083 40.855 40.800 0.231 0.000 0.911 82 D HN 0.253 nan 8.370 nan 0.000 0.528 83 L N 0.874 122.175 121.223 0.130 0.000 2.628 83 L HA 0.245 4.573 4.340 -0.020 0.000 0.274 83 L C -0.159 176.749 176.870 0.063 0.000 1.209 83 L CA 0.402 55.303 54.840 0.101 0.000 0.930 83 L CB -0.090 41.992 42.059 0.038 0.000 1.183 83 L HN 0.037 nan 8.230 nan 0.000 0.492 84 A N 3.502 126.356 122.820 0.056 0.000 2.452 84 A HA 0.563 4.871 4.320 -0.020 0.000 0.294 84 A C -1.441 176.063 177.584 -0.133 0.000 1.010 84 A CA -0.406 51.564 52.037 -0.112 0.000 0.613 84 A CB 0.371 19.176 19.000 -0.325 0.000 1.363 84 A HN 0.488 nan 8.150 nan 0.000 0.463 85 V N 0.963 120.750 119.914 -0.212 0.000 2.407 85 V HA 0.467 4.575 4.120 -0.020 0.000 0.278 85 V C -1.059 174.797 176.094 -0.397 0.000 1.037 85 V CA -0.065 62.098 62.300 -0.228 0.000 0.900 85 V CB 0.628 32.303 31.823 -0.247 0.000 0.983 85 V HN 0.650 nan 8.190 nan 0.000 0.459 86 Y N 4.148 124.383 120.300 -0.109 0.000 2.328 86 Y HA 0.574 5.111 4.550 -0.023 0.000 0.337 86 Y C -0.314 175.600 175.900 0.023 0.000 1.008 86 Y CA -0.456 57.691 58.100 0.079 0.000 1.129 86 Y CB 1.124 39.706 38.460 0.204 0.000 1.185 86 Y HN 0.529 nan 8.280 nan 0.000 0.476 87 Y N 2.153 122.723 120.300 0.450 0.000 2.409 87 Y HA 0.512 5.050 4.550 -0.021 0.000 0.339 87 Y C 0.369 176.444 175.900 0.292 0.000 1.033 87 Y CA -1.201 57.110 58.100 0.353 0.000 1.094 87 Y CB 1.233 39.867 38.460 0.290 0.000 1.210 87 Y HN 0.725 nan 8.280 nan 0.000 0.456 88 c N 2.197 120.837 118.600 0.067 0.000 2.358 88 c HA 0.861 5.419 4.570 -0.020 0.000 0.354 88 c C -0.675 173.346 174.090 -0.114 0.000 1.183 88 c CA -1.032 55.013 56.329 -0.475 0.000 2.150 88 c CB 1.227 43.018 42.510 -1.198 0.000 2.361 88 c HN 0.937 nan 8.230 nan 0.000 0.535 89 K N 2.050 122.306 120.400 -0.241 0.000 2.565 89 K HA 0.338 4.646 4.320 -0.020 0.000 0.251 89 K C -1.132 175.297 176.600 -0.284 0.000 0.956 89 K CA 0.007 56.114 56.287 -0.299 0.000 0.809 89 K CB 1.789 33.982 32.500 -0.512 0.000 1.267 89 K HN 1.017 nan 8.250 nan 0.000 0.438 90 Q N 1.376 121.031 119.800 -0.241 0.000 2.299 90 Q HA 0.342 4.670 4.340 -0.020 0.000 0.246 90 Q C -0.184 175.754 176.000 -0.103 0.000 0.935 90 Q CA -0.088 55.634 55.803 -0.135 0.000 0.887 90 Q CB 1.570 30.268 28.738 -0.066 0.000 1.223 90 Q HN 0.498 nan 8.270 nan 0.000 0.439 91 S N 0.668 116.384 115.700 0.026 0.000 2.952 91 S HA 0.095 4.553 4.470 -0.020 0.000 0.251 91 S C 0.225 174.877 174.600 0.087 0.000 1.021 91 S CA -0.509 57.714 58.200 0.038 0.000 1.067 91 S CB -0.434 62.785 63.200 0.032 0.000 1.002 91 S HN 0.678 nan 8.310 nan 0.000 0.574 92 Y N 2.879 123.141 120.300 -0.065 0.000 2.263 92 Y HA 0.287 4.825 4.550 -0.020 0.000 0.292 92 Y C 0.652 176.418 175.900 -0.222 0.000 1.130 92 Y CA 1.038 58.964 58.100 -0.290 0.000 1.179 92 Y CB 0.059 38.422 38.460 -0.162 0.000 0.998 92 Y HN 0.508 nan 8.280 nan 0.000 0.532 93 N N 0.912 119.608 118.700 -0.008 0.000 2.617 93 N HA 0.312 5.040 4.740 -0.020 0.000 0.263 93 N C -0.849 174.630 175.510 -0.052 0.000 1.074 93 N CA -0.159 52.857 53.050 -0.056 0.000 0.841 93 N CB 0.409 38.923 38.487 0.045 0.000 1.221 93 N HN 0.273 nan 8.380 nan 0.000 0.529 94 L N 0.218 121.394 121.223 -0.079 0.000 6.780 94 L HA -0.375 3.953 4.340 -0.020 0.000 0.053 94 L C -0.485 176.338 176.870 -0.079 0.000 1.778 94 L CA 1.016 55.816 54.840 -0.068 0.000 1.657 94 L CB -0.770 41.258 42.059 -0.052 0.000 2.738 94 L HN 0.575 nan 8.230 nan 0.000 1.065 95 R N -0.954 119.487 120.500 -0.098 0.000 2.604 95 R HA 0.677 5.005 4.340 -0.020 0.000 0.281 95 R C -1.413 174.772 176.300 -0.191 0.000 1.020 95 R CA -0.369 55.626 56.100 -0.177 0.000 0.899 95 R CB 2.187 32.345 30.300 -0.237 0.000 1.205 95 R HN 0.456 nan 8.270 nan 0.000 0.450 96 T N 2.419 116.821 114.554 -0.253 0.000 2.928 96 T HA 0.485 4.823 4.350 -0.020 0.000 0.296 96 T C -0.916 173.621 174.700 -0.271 0.000 1.000 96 T CA -0.619 61.374 62.100 -0.178 0.000 0.989 96 T CB 0.639 69.467 68.868 -0.066 0.000 1.005 96 T HN 0.190 nan 8.240 nan 0.000 0.442 97 F N 1.586 121.497 119.950 -0.065 0.000 2.375 97 F HA 0.591 5.110 4.527 -0.013 0.000 0.333 97 F C 1.457 177.262 175.800 0.008 0.000 1.104 97 F CA -0.195 57.773 58.000 -0.054 0.000 1.149 97 F CB 0.766 39.680 39.000 -0.143 0.000 1.190 97 F HN 0.719 nan 8.300 nan 0.000 0.533 98 G N 0.544 109.490 108.800 0.242 0.000 2.653 98 G HA2 0.359 4.307 3.960 -0.020 0.000 0.265 98 G HA3 0.359 4.307 3.960 -0.020 0.000 0.265 98 G C 1.007 176.093 174.900 0.309 0.000 1.237 98 G CA -0.279 44.944 45.100 0.205 0.000 0.946 98 G HN 0.908 nan 8.290 nan 0.000 0.522 99 G N -1.573 107.365 108.800 0.230 0.000 2.744 99 G HA2 0.477 4.425 3.960 -0.020 0.000 0.211 99 G HA3 0.477 4.425 3.960 -0.020 0.000 0.211 99 G C 0.977 176.019 174.900 0.236 0.000 1.143 99 G CA 0.947 46.186 45.100 0.231 0.000 0.788 99 G HN 1.966 nan 8.290 nan 0.000 0.534 100 G N -1.667 107.226 108.800 0.155 0.000 2.712 100 G HA2 0.102 4.050 3.960 -0.020 0.000 0.686 100 G HA3 0.102 4.050 3.960 -0.020 0.000 0.686 100 G C -0.574 174.289 174.900 -0.061 0.000 1.321 100 G CA -0.343 44.622 45.100 -0.225 0.000 0.813 100 G HN 0.581 nan 8.290 nan 0.000 0.599 101 T N 1.463 115.995 114.554 -0.036 0.000 2.840 101 T HA 0.513 4.851 4.350 -0.020 0.000 0.287 101 T C 0.231 174.977 174.700 0.076 0.000 0.991 101 T CA -0.548 61.594 62.100 0.070 0.000 0.964 101 T CB 1.490 70.451 68.868 0.155 0.000 0.954 101 T HN 0.712 nan 8.240 nan 0.000 0.438 102 K N 3.820 124.255 120.400 0.057 0.000 2.284 102 K HA 0.432 4.740 4.320 -0.020 0.000 0.287 102 K C -0.715 175.954 176.600 0.116 0.000 1.081 102 K CA -0.724 55.606 56.287 0.071 0.000 0.910 102 K CB 0.332 32.860 32.500 0.047 0.000 1.088 102 K HN 0.337 nan 8.250 nan 0.000 0.478 103 L N 4.449 125.778 121.223 0.177 0.000 2.264 103 L HA 0.339 4.667 4.340 -0.020 0.000 0.289 103 L C -0.839 176.116 176.870 0.142 0.000 1.044 103 L CA 0.356 55.299 54.840 0.172 0.000 0.807 103 L CB 1.039 43.254 42.059 0.260 0.000 1.192 103 L HN 0.702 nan 8.230 nan 0.000 0.425 104 E N 4.343 124.616 120.200 0.121 0.000 2.299 104 E HA 0.586 4.924 4.350 -0.020 0.000 0.260 104 E C -1.398 175.270 176.600 0.113 0.000 0.944 104 E CA -0.992 55.485 56.400 0.128 0.000 0.815 104 E CB 2.158 31.967 29.700 0.181 0.000 1.252 104 E HN 0.506 nan 8.360 nan 0.000 0.418 105 L N 1.383 122.670 121.223 0.107 0.000 2.329 105 L HA 0.464 4.792 4.340 -0.020 0.000 0.279 105 L C -0.317 176.605 176.870 0.087 0.000 1.014 105 L CA -0.826 54.050 54.840 0.059 0.000 0.814 105 L CB 1.297 43.354 42.059 -0.004 0.000 1.257 105 L HN 0.208 nan 8.230 nan 0.000 0.424 106 K N 2.986 123.416 120.400 0.049 0.000 2.205 106 K HA 0.565 4.873 4.320 -0.020 0.000 0.279 106 K C -0.451 176.016 176.600 -0.222 0.000 1.027 106 K CA -0.463 55.834 56.287 0.017 0.000 0.932 106 K CB 1.177 33.724 32.500 0.077 0.000 1.032 106 K HN 0.584 nan 8.250 nan 0.000 0.466 107 R N 0.403 120.552 120.500 -0.586 0.000 2.846 107 R HA 0.679 5.008 4.340 -0.020 0.000 0.263 107 R C -1.229 174.823 176.300 -0.415 0.000 1.080 107 R CA -1.161 54.644 56.100 -0.492 0.000 0.961 107 R CB 0.749 30.733 30.300 -0.527 0.000 1.231 107 R HN 0.492 nan 8.270 nan 0.000 0.465 108 A N 1.035 123.738 122.820 -0.194 0.000 2.483 108 A HA 0.178 4.486 4.320 -0.020 0.000 0.238 108 A C -0.578 177.040 177.584 0.057 0.000 1.070 108 A CA -0.133 51.880 52.037 -0.039 0.000 0.770 108 A CB -0.186 18.808 19.000 -0.010 0.000 1.008 108 A HN 0.670 nan 8.150 nan 0.000 0.497 109 D N 0.453 120.970 120.400 0.196 0.000 2.472 109 D HA 0.413 5.041 4.640 -0.020 0.000 0.237 109 D C 0.146 176.607 176.300 0.269 0.000 1.141 109 D CA 1.549 55.746 54.000 0.329 0.000 0.875 109 D CB 0.765 41.715 40.800 0.250 0.000 1.192 109 D HN 0.758 nan 8.370 nan 0.000 0.450 110 A N 1.071 124.108 122.820 0.362 0.000 2.398 110 A HA 0.680 4.988 4.320 -0.020 0.000 0.301 110 A C -0.403 177.346 177.584 0.274 0.000 1.041 110 A CA -0.718 51.475 52.037 0.261 0.000 0.711 110 A CB 1.478 20.600 19.000 0.203 0.000 1.240 110 A HN 0.553 nan 8.150 nan 0.000 0.420 111 A N 3.731 126.664 122.820 0.188 0.000 2.425 111 A HA 0.670 4.978 4.320 -0.020 0.000 0.249 111 A C -2.256 175.372 177.584 0.073 0.000 1.084 111 A CA -1.153 50.957 52.037 0.121 0.000 0.781 111 A CB -0.396 18.666 19.000 0.104 0.000 1.019 111 A HN 0.583 nan 8.150 nan 0.000 0.490 112 P HA 0.202 nan 4.420 nan 0.000 0.275 112 P C -0.457 176.870 177.300 0.045 0.000 1.227 112 P CA 0.035 63.163 63.100 0.046 0.000 0.781 112 P CB 0.686 32.269 31.700 -0.195 0.000 0.906 113 T N 2.223 116.832 114.554 0.091 0.000 2.728 113 T HA 0.291 4.629 4.350 -0.020 0.000 0.296 113 T C 0.112 174.858 174.700 0.077 0.000 0.940 113 T CA -0.252 61.890 62.100 0.070 0.000 1.013 113 T CB 0.215 69.129 68.868 0.077 0.000 0.912 113 T HN 0.079 nan 8.240 nan 0.000 0.484 114 V N 3.792 123.728 119.914 0.036 0.000 2.398 114 V HA 0.541 4.649 4.120 -0.020 0.000 0.286 114 V C 0.114 176.217 176.094 0.016 0.000 1.026 114 V CA -0.632 61.681 62.300 0.022 0.000 0.868 114 V CB 1.669 33.465 31.823 -0.045 0.000 0.982 114 V HN 0.901 nan 8.190 nan 0.000 0.443 115 S N 5.022 120.753 115.700 0.052 0.000 2.532 115 S HA 0.689 5.147 4.470 -0.020 0.000 0.299 115 S C -0.611 173.862 174.600 -0.212 0.000 1.105 115 S CA -0.401 57.750 58.200 -0.082 0.000 1.018 115 S CB 1.860 65.113 63.200 0.087 0.000 1.021 115 S HN 0.681 nan 8.310 nan 0.000 0.483 116 I N 2.756 123.080 120.570 -0.411 0.000 2.562 116 I HA 0.672 4.830 4.170 -0.020 0.000 0.301 116 I C -1.869 173.891 176.117 -0.595 0.000 1.003 116 I CA -1.081 60.071 61.300 -0.247 0.000 1.127 116 I CB 1.002 39.032 38.000 0.050 0.000 1.304 116 I HN 0.561 nan 8.210 nan 0.000 0.446 117 F N 6.584 126.556 119.950 0.037 0.000 2.557 117 F HA 0.525 5.040 4.527 -0.020 0.000 0.316 117 F C -2.336 173.357 175.800 -0.179 0.000 1.141 117 F CA -2.069 55.871 58.000 -0.101 0.000 0.922 117 F CB 1.346 40.271 39.000 -0.125 0.000 1.194 117 F HN 0.252 nan 8.300 nan 0.000 0.443 118 P HA 0.255 nan 4.420 nan 0.000 0.274 118 P C -2.623 174.533 177.300 -0.240 0.000 1.256 118 P CA -1.387 61.379 63.100 -0.556 0.000 0.795 118 P CB -0.001 31.179 31.700 -0.867 0.000 1.038 119 P HA 0.055 nan 4.420 nan 0.000 0.268 119 P C -0.140 177.044 177.300 -0.194 0.000 1.205 119 P CA 0.086 63.012 63.100 -0.291 0.000 0.771 119 P CB 0.096 31.479 31.700 -0.529 0.000 0.858 120 S N 0.593 116.206 115.700 -0.145 0.000 2.592 120 S HA 0.104 4.562 4.470 -0.020 0.000 0.271 120 S C 1.443 175.991 174.600 -0.087 0.000 1.326 120 S CA 0.139 58.281 58.200 -0.098 0.000 1.024 120 S CB 0.487 63.640 63.200 -0.079 0.000 0.921 120 S HN 0.489 nan 8.310 nan 0.000 0.527 121 S N 0.932 116.598 115.700 -0.056 0.000 2.419 121 S HA -0.171 4.287 4.470 -0.020 0.000 0.233 121 S C 1.583 176.160 174.600 -0.039 0.000 1.016 121 S CA 0.868 59.045 58.200 -0.039 0.000 0.974 121 S CB -0.731 62.456 63.200 -0.021 0.000 0.786 121 S HN 0.885 nan 8.310 nan 0.000 0.492 122 E N 1.389 121.563 120.200 -0.043 0.000 2.204 122 E HA -0.206 4.132 4.350 -0.020 0.000 0.194 122 E C 2.090 178.662 176.600 -0.047 0.000 0.989 122 E CA 1.042 57.419 56.400 -0.039 0.000 0.824 122 E CB -0.474 29.205 29.700 -0.035 0.000 0.756 122 E HN 0.800 nan 8.360 nan 0.000 0.477 123 Q N 0.810 120.570 119.800 -0.065 0.000 2.123 123 Q HA 0.016 4.344 4.340 -0.020 0.000 0.196 123 Q C 2.456 178.411 176.000 -0.075 0.000 0.958 123 Q CA 0.299 56.056 55.803 -0.076 0.000 0.841 123 Q CB 0.077 28.753 28.738 -0.103 0.000 0.915 123 Q HN 0.273 nan 8.270 nan 0.000 0.455 124 L N 0.298 121.473 121.223 -0.081 0.000 2.079 124 L HA -0.175 4.153 4.340 -0.020 0.000 0.210 124 L C 2.605 179.457 176.870 -0.030 0.000 1.081 124 L CA 1.519 56.322 54.840 -0.063 0.000 0.752 124 L CB -0.578 41.452 42.059 -0.049 0.000 0.896 124 L HN 0.308 nan 8.230 nan 0.000 0.433 125 T N -1.115 113.422 114.554 -0.027 0.000 2.849 125 T HA -0.147 4.191 4.350 -0.020 0.000 0.270 125 T C 1.746 176.437 174.700 -0.016 0.000 1.066 125 T CA 1.610 63.700 62.100 -0.016 0.000 1.130 125 T CB -0.091 68.767 68.868 -0.016 0.000 0.864 125 T HN 0.543 nan 8.240 nan 0.000 0.481 126 S N -1.118 114.568 115.700 -0.023 0.000 2.557 126 S HA 0.475 4.933 4.470 -0.020 0.000 0.223 126 S C 1.513 176.100 174.600 -0.020 0.000 0.969 126 S CA 0.523 58.711 58.200 -0.021 0.000 0.927 126 S CB 0.362 63.547 63.200 -0.025 0.000 0.806 126 S HN 0.795 nan 8.310 nan 0.000 0.489 127 G N -0.168 108.619 108.800 -0.021 0.000 2.159 127 G HA2 -0.006 3.942 3.960 -0.020 0.000 0.227 127 G HA3 -0.006 3.942 3.960 -0.020 0.000 0.227 127 G C 0.270 175.155 174.900 -0.025 0.000 0.986 127 G CA -0.368 44.723 45.100 -0.014 0.000 0.651 127 G HN 1.102 nan 8.290 nan 0.000 0.523 128 G N -0.866 107.904 108.800 -0.050 0.000 2.454 128 G HA2 0.869 4.817 3.960 -0.020 0.000 0.329 128 G HA3 0.869 4.817 3.960 -0.020 0.000 0.329 128 G C -0.354 174.464 174.900 -0.136 0.000 1.177 128 G CA -0.108 44.947 45.100 -0.076 0.000 0.951 128 G HN 1.650 nan 8.290 nan 0.000 0.485 129 A N 0.795 123.506 122.820 -0.183 0.000 2.679 129 A HA 0.675 4.983 4.320 -0.020 0.000 0.288 129 A C -0.214 177.179 177.584 -0.319 0.000 1.160 129 A CA -0.444 51.382 52.037 -0.351 0.000 0.763 129 A CB 0.935 19.593 19.000 -0.570 0.000 1.270 129 A HN 0.649 nan 8.150 nan 0.000 0.417 130 S N 0.893 116.429 115.700 -0.273 0.000 2.480 130 S HA 0.572 5.030 4.470 -0.020 0.000 0.286 130 S C 0.023 174.485 174.600 -0.230 0.000 1.180 130 S CA -0.441 57.619 58.200 -0.233 0.000 1.075 130 S CB 1.353 64.451 63.200 -0.170 0.000 0.996 130 S HN 0.604 nan 8.310 nan 0.000 0.487 131 V N 3.986 123.757 119.914 -0.239 0.000 2.435 131 V HA 0.510 4.618 4.120 -0.020 0.000 0.290 131 V C -0.237 175.843 176.094 -0.023 0.000 1.030 131 V CA -0.658 61.588 62.300 -0.090 0.000 0.881 131 V CB 1.535 33.324 31.823 -0.057 0.000 0.983 131 V HN 0.637 nan 8.190 nan 0.000 0.445 132 V N 3.392 123.404 119.914 0.163 0.000 2.555 132 V HA 0.456 4.564 4.120 -0.020 0.000 0.302 132 V C -0.358 175.900 176.094 0.273 0.000 1.038 132 V CA -0.391 61.988 62.300 0.132 0.000 0.887 132 V CB 1.932 33.653 31.823 -0.171 0.000 0.991 132 V HN 0.994 nan 8.190 nan 0.000 0.434 133 c N 5.219 123.958 118.600 0.231 0.000 2.369 133 c HA 0.665 5.223 4.570 -0.020 0.000 0.322 133 c C -0.449 173.648 174.090 0.012 0.000 1.258 133 c CA -0.809 55.568 56.329 0.079 0.000 1.487 133 c CB 0.544 43.010 42.510 -0.074 0.000 2.165 133 c HN 0.667 nan 8.230 nan 0.000 0.483 134 F N 3.885 123.969 119.950 0.224 0.000 2.404 134 F HA 0.637 5.152 4.527 -0.020 0.000 0.339 134 F C 0.024 175.872 175.800 0.079 0.000 1.105 134 F CA -0.996 57.095 58.000 0.151 0.000 1.087 134 F CB 0.941 40.067 39.000 0.209 0.000 1.143 134 F HN 0.226 nan 8.300 nan 0.000 0.491 135 L N 4.686 126.070 121.223 0.268 0.000 2.353 135 L HA 0.411 4.739 4.340 -0.020 0.000 0.270 135 L C -0.535 176.534 176.870 0.332 0.000 1.003 135 L CA -0.341 54.605 54.840 0.176 0.000 0.862 135 L CB 0.538 42.584 42.059 -0.022 0.000 1.221 135 L HN 0.404 nan 8.230 nan 0.000 0.430 136 N N 2.330 121.188 118.700 0.263 0.000 2.405 136 N HA 0.372 5.100 4.740 -0.020 0.000 0.299 136 N C -0.205 175.426 175.510 0.201 0.000 1.075 136 N CA -0.678 52.489 53.050 0.195 0.000 0.884 136 N CB 1.319 39.860 38.487 0.090 0.000 1.194 136 N HN 0.509 nan 8.380 nan 0.000 0.491 137 N N -0.134 118.607 118.700 0.069 0.000 2.746 137 N HA -0.211 4.517 4.740 -0.020 0.000 0.250 137 N C -1.181 174.395 175.510 0.110 0.000 1.055 137 N CA 0.277 53.341 53.050 0.024 0.000 0.699 137 N CB -1.489 37.021 38.487 0.039 0.000 0.919 137 N HN 0.457 nan 8.380 nan 0.000 0.548 138 F N -1.514 118.493 119.950 0.095 0.000 2.575 138 F HA 0.855 5.370 4.527 -0.019 0.000 0.330 138 F C -0.387 175.597 175.800 0.307 0.000 1.056 138 F CA -1.351 56.691 58.000 0.071 0.000 0.964 138 F CB 1.131 40.002 39.000 -0.215 0.000 1.258 138 F HN -0.007 nan 8.300 nan 0.000 0.484 139 Y N 1.750 122.310 120.300 0.433 0.000 2.474 139 Y HA 0.471 5.009 4.550 -0.020 0.000 0.326 139 Y C -2.964 173.256 175.900 0.533 0.000 1.160 139 Y CA -2.244 56.129 58.100 0.454 0.000 1.056 139 Y CB 2.311 40.930 38.460 0.266 0.000 1.330 139 Y HN 0.507 nan 8.280 nan 0.000 0.447 140 P HA 0.145 nan 4.420 nan 0.000 0.277 140 P C -0.083 177.223 177.300 0.011 0.000 1.276 140 P CA -0.133 62.648 63.100 -0.532 0.000 0.788 140 P CB 1.230 32.693 31.700 -0.395 0.000 1.114 141 K N -0.220 119.962 120.400 -0.363 0.000 2.211 141 K HA -0.035 4.273 4.320 -0.020 0.000 0.203 141 K C 0.924 177.596 176.600 0.121 0.000 1.050 141 K CA 0.558 56.635 56.287 -0.349 0.000 0.945 141 K CB -0.297 31.567 32.500 -1.060 0.000 0.732 141 K HN 0.282 nan 8.250 nan 0.000 0.451 142 S N 0.877 116.586 115.700 0.015 0.000 2.498 142 S HA 0.231 4.689 4.470 -0.020 0.000 0.281 142 S C -0.402 174.303 174.600 0.175 0.000 1.265 142 S CA -0.279 57.942 58.200 0.036 0.000 1.071 142 S CB -0.088 63.078 63.200 -0.056 0.000 0.894 142 S HN 0.311 nan 8.310 nan 0.000 0.491 143 I N 3.198 123.886 120.570 0.197 0.000 2.882 143 I HA 0.637 4.795 4.170 -0.020 0.000 0.298 143 I C -1.390 174.821 176.117 0.157 0.000 1.462 143 I CA -0.536 60.853 61.300 0.149 0.000 1.000 143 I CB 1.877 39.848 38.000 -0.048 0.000 1.340 143 I HN 0.711 nan 8.210 nan 0.000 0.462 144 A N 5.770 128.627 122.820 0.061 0.000 2.393 144 A HA 0.834 5.142 4.320 -0.020 0.000 0.306 144 A C -1.736 175.837 177.584 -0.017 0.000 1.050 144 A CA -0.486 51.586 52.037 0.059 0.000 0.724 144 A CB 1.833 20.857 19.000 0.040 0.000 1.248 144 A HN 0.376 nan 8.150 nan 0.000 0.424 145 V N 2.096 122.000 119.914 -0.017 0.000 2.540 145 V HA 0.508 4.616 4.120 -0.020 0.000 0.302 145 V C -0.041 176.000 176.094 -0.088 0.000 1.035 145 V CA -0.659 61.572 62.300 -0.115 0.000 0.873 145 V CB 1.679 33.407 31.823 -0.159 0.000 0.992 145 V HN 0.874 nan 8.190 nan 0.000 0.428 146 K N 3.206 123.507 120.400 -0.165 0.000 2.292 146 K HA 0.462 4.770 4.320 -0.020 0.000 0.257 146 K C -1.720 174.774 176.600 -0.177 0.000 0.940 146 K CA -0.570 55.667 56.287 -0.084 0.000 0.811 146 K CB 1.532 33.998 32.500 -0.056 0.000 1.120 146 K HN 0.653 nan 8.250 nan 0.000 0.428 147 W N 3.253 124.544 121.300 -0.014 0.000 2.417 147 W HA 0.371 5.018 4.660 -0.020 0.000 0.317 147 W C -0.042 176.453 176.519 -0.041 0.000 1.121 147 W CA -0.459 56.877 57.345 -0.015 0.000 1.208 147 W CB 1.305 30.770 29.460 0.008 0.000 1.253 147 W HN 0.236 nan 8.180 nan 0.000 0.533 148 K N 3.754 124.261 120.400 0.179 0.000 2.371 148 K HA 0.646 4.954 4.320 -0.020 0.000 0.251 148 K C -1.085 175.484 176.600 -0.051 0.000 0.934 148 K CA -0.895 55.411 56.287 0.031 0.000 0.798 148 K CB 2.276 34.751 32.500 -0.042 0.000 1.204 148 K HN 0.335 nan 8.250 nan 0.000 0.427 149 I N 2.291 122.751 120.570 -0.184 0.000 2.439 149 I HA 0.128 4.286 4.170 -0.020 0.000 0.285 149 I C -0.660 175.206 176.117 -0.418 0.000 1.021 149 I CA -0.529 60.506 61.300 -0.442 0.000 1.091 149 I CB 1.755 39.459 38.000 -0.494 0.000 1.242 149 I HN 0.655 nan 8.210 nan 0.000 0.439 150 D N 5.262 125.421 120.400 -0.401 0.000 2.751 150 D HA -0.203 4.425 4.640 -0.020 0.000 0.233 150 D C 1.181 177.383 176.300 -0.162 0.000 1.149 150 D CA 1.847 55.707 54.000 -0.232 0.000 0.682 150 D CB -0.814 39.895 40.800 -0.152 0.000 1.068 150 D HN 1.156 nan 8.370 nan 0.000 0.429 151 G N -1.826 106.880 108.800 -0.157 0.000 2.225 151 G HA2 -0.302 3.646 3.960 -0.020 0.000 0.254 151 G HA3 -0.302 3.646 3.960 -0.020 0.000 0.254 151 G C 0.424 175.270 174.900 -0.090 0.000 0.988 151 G CA 0.468 45.505 45.100 -0.105 0.000 0.625 151 G HN 0.581 nan 8.290 nan 0.000 0.527 152 S N 0.551 116.184 115.700 -0.111 0.000 2.489 152 S HA 0.513 4.971 4.470 -0.020 0.000 0.291 152 S C 0.093 174.653 174.600 -0.067 0.000 1.151 152 S CA -0.440 57.709 58.200 -0.084 0.000 1.082 152 S CB 2.020 65.164 63.200 -0.093 0.000 1.019 152 S HN 0.520 nan 8.310 nan 0.000 0.492 153 E N 1.695 121.877 120.200 -0.031 0.000 2.384 153 E HA 0.120 4.458 4.350 -0.020 0.000 0.266 153 E C -0.104 176.504 176.600 0.014 0.000 1.012 153 E CA -0.219 56.184 56.400 0.006 0.000 0.901 153 E CB 0.499 30.207 29.700 0.014 0.000 0.967 153 E HN 0.443 nan 8.360 nan 0.000 0.435 154 R N 3.234 123.770 120.500 0.060 0.000 2.409 154 R HA 0.146 4.474 4.340 -0.020 0.000 0.313 154 R C 0.059 176.410 176.300 0.085 0.000 0.953 154 R CA -0.104 56.025 56.100 0.049 0.000 0.849 154 R CB 0.989 31.308 30.300 0.032 0.000 1.171 154 R HN 0.627 nan 8.270 nan 0.000 0.458 155 Q N 1.838 121.671 119.800 0.056 0.000 2.394 155 Q HA 0.107 4.435 4.340 -0.020 0.000 0.218 155 Q C 0.152 176.178 176.000 0.044 0.000 0.907 155 Q CA 0.043 55.886 55.803 0.068 0.000 0.919 155 Q CB 0.272 29.042 28.738 0.055 0.000 1.051 155 Q HN 0.602 nan 8.270 nan 0.000 0.538 156 N N 0.376 119.088 118.700 0.020 0.000 2.520 156 N HA 0.090 4.818 4.740 -0.020 0.000 0.273 156 N C 0.325 175.821 175.510 -0.023 0.000 1.155 156 N CA 1.129 54.183 53.050 0.006 0.000 0.967 156 N CB 0.803 39.293 38.487 0.006 0.000 1.092 156 N HN 0.355 nan 8.380 nan 0.000 0.457 157 G N 1.698 110.481 108.800 -0.028 0.000 2.131 157 G HA2 -0.211 3.737 3.960 -0.020 0.000 0.223 157 G HA3 -0.211 3.737 3.960 -0.020 0.000 0.223 157 G C -0.361 174.476 174.900 -0.105 0.000 0.990 157 G CA 0.092 45.155 45.100 -0.062 0.000 0.671 157 G HN 0.529 nan 8.290 nan 0.000 0.521 158 V N 1.050 120.925 119.914 -0.064 0.000 2.427 158 V HA 0.738 4.846 4.120 -0.020 0.000 0.286 158 V C 0.468 176.570 176.094 0.013 0.000 1.034 158 V CA -0.569 61.696 62.300 -0.058 0.000 0.893 158 V CB 1.754 33.603 31.823 0.043 0.000 0.982 158 V HN 0.295 nan 8.190 nan 0.000 0.452 159 L N 5.207 126.439 121.223 0.015 0.000 2.381 159 L HA 0.593 4.921 4.340 -0.020 0.000 0.274 159 L C -0.495 176.417 176.870 0.071 0.000 0.988 159 L CA -0.429 54.441 54.840 0.050 0.000 0.824 159 L CB 1.954 44.029 42.059 0.028 0.000 1.263 159 L HN 0.572 nan 8.230 nan 0.000 0.410 160 N N 1.522 120.281 118.700 0.097 0.000 2.361 160 N HA 0.528 5.256 4.740 -0.020 0.000 0.302 160 N C -1.132 174.431 175.510 0.087 0.000 1.074 160 N CA -0.389 52.687 53.050 0.042 0.000 0.850 160 N CB 2.379 40.895 38.487 0.048 0.000 1.228 160 N HN 0.423 nan 8.380 nan 0.000 0.491 161 S N 1.116 116.803 115.700 -0.023 0.000 2.548 161 S HA 0.535 4.993 4.470 -0.020 0.000 0.276 161 S C -1.636 172.990 174.600 0.043 0.000 1.129 161 S CA -0.741 57.535 58.200 0.127 0.000 0.931 161 S CB 0.842 64.114 63.200 0.120 0.000 1.068 161 S HN 0.412 nan 8.310 nan 0.000 0.480 162 W N 3.411 124.789 121.300 0.130 0.000 2.551 162 W HA 0.347 4.995 4.660 -0.020 0.000 0.330 162 W C 0.564 177.157 176.519 0.123 0.000 1.063 162 W CA -0.651 56.783 57.345 0.148 0.000 1.222 162 W CB 1.887 31.427 29.460 0.135 0.000 1.349 162 W HN 0.800 nan 8.180 nan 0.000 0.536 163 T N -0.783 113.953 114.554 0.303 0.000 2.882 163 T HA 0.141 4.479 4.350 -0.020 0.000 0.287 163 T C 0.171 175.017 174.700 0.244 0.000 1.014 163 T CA -0.686 61.533 62.100 0.198 0.000 1.049 163 T CB 1.417 70.340 68.868 0.093 0.000 1.001 163 T HN 0.228 nan 8.240 nan 0.000 0.525 164 D N 0.935 121.425 120.400 0.151 0.000 2.368 164 D HA 0.045 4.673 4.640 -0.020 0.000 0.240 164 D C 0.494 176.810 176.300 0.025 0.000 1.169 164 D CA -0.041 54.036 54.000 0.129 0.000 0.906 164 D CB 0.557 41.400 40.800 0.071 0.000 1.187 164 D HN 0.674 nan 8.370 nan 0.000 0.435 165 Q N 0.885 120.634 119.800 -0.084 0.000 2.333 165 Q HA -0.084 4.244 4.340 -0.020 0.000 0.299 165 Q C -0.242 175.619 176.000 -0.232 0.000 1.067 165 Q CA 0.149 55.695 55.803 -0.429 0.000 0.943 165 Q CB 0.614 29.085 28.738 -0.444 0.000 1.233 165 Q HN 0.287 nan 8.270 nan 0.000 0.401 166 D N 2.746 122.992 120.400 -0.257 0.000 2.383 166 D HA -0.005 4.623 4.640 -0.020 0.000 0.252 166 D C 0.062 176.294 176.300 -0.114 0.000 1.166 166 D CA 0.278 54.190 54.000 -0.147 0.000 0.879 166 D CB 0.924 41.642 40.800 -0.136 0.000 1.164 166 D HN 0.540 nan 8.370 nan 0.000 0.462 167 K N 2.659 123.017 120.400 -0.071 0.000 2.365 167 K HA -0.089 4.219 4.320 -0.020 0.000 0.199 167 K C 1.320 177.895 176.600 -0.041 0.000 1.045 167 K CA 0.750 57.010 56.287 -0.045 0.000 0.962 167 K CB 0.535 33.021 32.500 -0.024 0.000 0.759 167 K HN 0.206 nan 8.250 nan 0.000 0.469 168 K N 0.870 121.241 120.400 -0.049 0.000 2.102 168 K HA -0.066 4.242 4.320 -0.020 0.000 0.206 168 K C 1.356 177.924 176.600 -0.054 0.000 1.031 168 K CA 1.520 57.782 56.287 -0.042 0.000 0.962 168 K CB 0.108 32.586 32.500 -0.037 0.000 0.811 168 K HN 0.144 nan 8.250 nan 0.000 0.453 169 D N -1.076 119.284 120.400 -0.067 0.000 2.369 169 D HA 0.095 4.723 4.640 -0.020 0.000 0.211 169 D C -0.419 175.818 176.300 -0.104 0.000 1.077 169 D CA 0.016 53.973 54.000 -0.072 0.000 0.842 169 D CB 0.398 41.165 40.800 -0.055 0.000 0.947 169 D HN -0.036 nan 8.370 nan 0.000 0.509 170 S N -0.879 114.744 115.700 -0.127 0.000 3.561 170 S HA -0.191 4.267 4.470 -0.020 0.000 0.318 170 S C 0.591 175.077 174.600 -0.189 0.000 1.181 170 S CA 1.048 59.147 58.200 -0.170 0.000 0.916 170 S CB -2.620 60.481 63.200 -0.166 0.000 0.966 170 S HN 0.857 nan 8.310 nan 0.000 0.550 171 T N -1.608 112.835 114.554 -0.185 0.000 2.910 171 T HA 0.771 5.109 4.350 -0.020 0.000 0.279 171 T C -0.228 174.223 174.700 -0.415 0.000 0.989 171 T CA -0.622 61.391 62.100 -0.144 0.000 0.968 171 T CB 1.012 69.838 68.868 -0.071 0.000 1.135 171 T HN 0.172 nan 8.240 nan 0.000 0.562 172 Y N -0.982 119.119 120.300 -0.333 0.000 2.630 172 Y HA 0.695 5.233 4.550 -0.020 0.000 0.337 172 Y C 0.470 175.920 175.900 -0.750 0.000 1.051 172 Y CA -0.865 56.947 58.100 -0.481 0.000 1.121 172 Y CB 2.584 40.740 38.460 -0.505 0.000 1.299 172 Y HN 0.774 nan 8.280 nan 0.000 0.498 173 S N 1.794 117.388 115.700 -0.178 0.000 2.564 173 S HA 0.682 5.140 4.470 -0.020 0.000 0.274 173 S C -1.441 173.246 174.600 0.145 0.000 1.124 173 S CA -0.877 57.329 58.200 0.010 0.000 0.869 173 S CB 1.949 65.153 63.200 0.006 0.000 1.105 173 S HN 0.628 nan 8.310 nan 0.000 0.472 174 M N 1.982 121.692 119.600 0.184 0.000 2.501 174 M HA 0.627 5.095 4.480 -0.020 0.000 0.293 174 M C -1.595 174.699 176.300 -0.010 0.000 1.192 174 M CA -0.364 54.829 55.300 -0.178 0.000 0.886 174 M CB 2.127 34.385 32.600 -0.569 0.000 1.710 174 M HN 0.627 nan 8.290 nan 0.000 0.457 175 S N 1.878 117.553 115.700 -0.042 0.000 2.502 175 S HA 0.637 5.095 4.470 -0.020 0.000 0.304 175 S C -1.414 173.202 174.600 0.027 0.000 1.097 175 S CA -0.426 57.861 58.200 0.145 0.000 1.045 175 S CB 1.700 65.077 63.200 0.295 0.000 1.019 175 S HN 0.707 nan 8.310 nan 0.000 0.481 176 S N 3.272 119.028 115.700 0.094 0.000 2.552 176 S HA 0.654 5.112 4.470 -0.020 0.000 0.314 176 S C -0.948 173.830 174.600 0.296 0.000 1.099 176 S CA -0.388 57.937 58.200 0.208 0.000 1.070 176 S CB 0.968 64.355 63.200 0.310 0.000 0.998 176 S HN 0.747 nan 8.310 nan 0.000 0.474 177 T N 5.275 119.902 114.554 0.122 0.000 2.786 177 T HA 0.440 4.778 4.350 -0.020 0.000 0.283 177 T C -0.864 173.672 174.700 -0.274 0.000 0.992 177 T CA -0.411 61.660 62.100 -0.049 0.000 0.954 177 T CB 1.017 69.848 68.868 -0.062 0.000 0.934 177 T HN 0.527 nan 8.240 nan 0.000 0.440 178 L N 4.092 124.919 121.223 -0.660 0.000 2.265 178 L HA 0.565 4.893 4.340 -0.020 0.000 0.289 178 L C -0.248 176.363 176.870 -0.432 0.000 1.033 178 L CA 0.172 54.549 54.840 -0.772 0.000 0.814 178 L CB 0.980 42.155 42.059 -1.474 0.000 1.203 178 L HN 0.541 nan 8.230 nan 0.000 0.423 179 T N 6.317 120.711 114.554 -0.268 0.000 2.758 179 T HA 0.618 4.956 4.350 -0.020 0.000 0.285 179 T C -0.439 174.188 174.700 -0.122 0.000 0.981 179 T CA -0.304 61.689 62.100 -0.179 0.000 0.965 179 T CB 0.815 69.607 68.868 -0.127 0.000 0.927 179 T HN 0.262 nan 8.240 nan 0.000 0.448 180 L N 2.798 123.960 121.223 -0.101 0.000 2.271 180 L HA 0.656 4.984 4.340 -0.020 0.000 0.265 180 L C 1.090 177.948 176.870 -0.020 0.000 1.013 180 L CA -0.795 54.032 54.840 -0.022 0.000 0.820 180 L CB 1.321 43.418 42.059 0.063 0.000 1.352 180 L HN 0.732 nan 8.230 nan 0.000 0.443 181 T N -2.883 111.686 114.554 0.024 0.000 2.899 181 T HA 0.257 4.595 4.350 -0.020 0.000 0.284 181 T C 1.005 175.743 174.700 0.063 0.000 1.004 181 T CA -0.470 61.644 62.100 0.024 0.000 1.043 181 T CB 0.940 69.828 68.868 0.032 0.000 1.013 181 T HN 0.601 nan 8.240 nan 0.000 0.518 182 K N 0.626 121.053 120.400 0.045 0.000 2.063 182 K HA -0.193 4.115 4.320 -0.020 0.000 0.208 182 K C 1.512 178.198 176.600 0.142 0.000 1.048 182 K CA 1.914 58.259 56.287 0.096 0.000 0.928 182 K CB -0.346 32.187 32.500 0.054 0.000 0.713 182 K HN 0.642 nan 8.250 nan 0.000 0.442 183 D N 0.486 120.938 120.400 0.088 0.000 2.116 183 D HA -0.209 4.419 4.640 -0.020 0.000 0.193 183 D C 1.869 178.223 176.300 0.090 0.000 0.998 183 D CA 1.562 55.605 54.000 0.071 0.000 0.836 183 D CB -0.187 40.639 40.800 0.045 0.000 0.951 183 D HN 0.380 nan 8.370 nan 0.000 0.449 184 E N -0.311 119.962 120.200 0.121 0.000 2.047 184 E HA -0.196 4.142 4.350 -0.020 0.000 0.191 184 E C 2.110 178.865 176.600 0.258 0.000 0.987 184 E CA 0.789 57.287 56.400 0.163 0.000 0.799 184 E CB -0.642 29.157 29.700 0.165 0.000 0.752 184 E HN 0.355 nan 8.360 nan 0.000 0.449 185 Y N 1.580 121.964 120.300 0.141 0.000 2.193 185 Y HA -0.193 4.345 4.550 -0.020 0.000 0.285 185 Y C 1.536 177.555 175.900 0.199 0.000 1.166 185 Y CA 2.326 60.535 58.100 0.181 0.000 1.181 185 Y CB -0.076 38.401 38.460 0.028 0.000 0.976 185 Y HN 0.172 nan 8.280 nan 0.000 0.520 186 E N -0.564 119.684 120.200 0.081 0.000 2.511 186 E HA -0.061 4.277 4.350 -0.020 0.000 0.196 186 E C 1.855 178.407 176.600 -0.080 0.000 1.066 186 E CA 0.087 56.468 56.400 -0.032 0.000 0.871 186 E CB 0.021 29.742 29.700 0.036 0.000 0.863 186 E HN 0.508 nan 8.360 nan 0.000 0.520 187 R N -0.091 120.341 120.500 -0.113 0.000 2.276 187 R HA 0.086 4.414 4.340 -0.020 0.000 0.196 187 R C 0.585 176.546 176.300 -0.565 0.000 0.961 187 R CA 0.491 56.390 56.100 -0.336 0.000 1.024 187 R CB 0.344 30.383 30.300 -0.435 0.000 0.940 187 R HN 0.149 nan 8.270 nan 0.000 0.480 188 H N -1.956 117.088 119.070 -0.044 0.000 2.855 188 H HA 0.201 4.745 4.556 -0.020 0.000 0.363 188 H C 0.005 175.268 175.328 -0.110 0.000 1.185 188 H CA -0.716 55.264 56.048 -0.114 0.000 1.174 188 H CB 1.731 31.364 29.762 -0.215 0.000 1.857 188 H HN -0.086 nan 8.280 nan 0.000 0.565 189 N N -0.201 118.479 118.700 -0.034 0.000 2.612 189 N HA -0.062 4.666 4.740 -0.020 0.000 0.224 189 N C -0.020 175.451 175.510 -0.066 0.000 1.051 189 N CA 0.251 53.291 53.050 -0.017 0.000 0.889 189 N CB 0.835 39.311 38.487 -0.019 0.000 1.449 189 N HN 0.301 nan 8.380 nan 0.000 0.442 190 S N 0.104 115.650 115.700 -0.256 0.000 2.457 190 S HA 0.393 4.851 4.470 -0.020 0.000 0.289 190 S C -1.540 172.704 174.600 -0.594 0.000 1.163 190 S CA -0.457 57.570 58.200 -0.289 0.000 1.078 190 S CB 0.060 63.140 63.200 -0.199 0.000 0.987 190 S HN 0.208 nan 8.310 nan 0.000 0.482 191 Y N 2.550 122.594 120.300 -0.428 0.000 2.338 191 Y HA 0.446 4.984 4.550 -0.020 0.000 0.333 191 Y C 0.411 176.129 175.900 -0.303 0.000 0.968 191 Y CA -0.659 57.200 58.100 -0.401 0.000 1.123 191 Y CB 2.370 40.429 38.460 -0.668 0.000 1.165 191 Y HN 0.490 nan 8.280 nan 0.000 0.452 192 T N 2.612 117.181 114.554 0.024 0.000 2.916 192 T HA 0.453 4.791 4.350 -0.020 0.000 0.298 192 T C -1.036 173.554 174.700 -0.183 0.000 1.031 192 T CA -0.744 61.317 62.100 -0.065 0.000 0.993 192 T CB 0.697 69.504 68.868 -0.101 0.000 1.045 192 T HN 0.757 nan 8.240 nan 0.000 0.454 193 c N 2.147 120.481 118.600 -0.445 0.000 2.379 193 c HA 0.804 5.362 4.570 -0.020 0.000 0.323 193 c C -0.348 173.465 174.090 -0.460 0.000 1.262 193 c CA -0.820 55.007 56.329 -0.836 0.000 1.581 193 c CB 0.120 41.787 42.510 -1.405 0.000 2.221 193 c HN 0.912 nan 8.230 nan 0.000 0.497 194 E N 2.279 122.244 120.200 -0.391 0.000 2.165 194 E HA 0.586 4.924 4.350 -0.020 0.000 0.266 194 E C -0.516 175.957 176.600 -0.212 0.000 0.889 194 E CA -0.302 55.957 56.400 -0.234 0.000 0.756 194 E CB 2.062 31.667 29.700 -0.159 0.000 1.131 194 E HN 0.954 nan 8.360 nan 0.000 0.411 195 A N 2.867 125.582 122.820 -0.175 0.000 2.276 195 A HA 0.452 4.760 4.320 -0.020 0.000 0.316 195 A C -0.160 177.371 177.584 -0.089 0.000 1.229 195 A CA -0.509 51.436 52.037 -0.153 0.000 0.851 195 A CB 0.857 19.746 19.000 -0.185 0.000 1.165 195 A HN 0.472 nan 8.150 nan 0.000 0.513 196 T N 3.547 118.065 114.554 -0.059 0.000 2.743 196 T HA 0.460 4.798 4.350 -0.020 0.000 0.292 196 T C -0.540 174.180 174.700 0.033 0.000 0.972 196 T CA 0.101 62.190 62.100 -0.018 0.000 0.967 196 T CB -0.065 68.792 68.868 -0.020 0.000 0.926 196 T HN 0.693 nan 8.240 nan 0.000 0.459 197 H N 2.288 121.311 119.070 -0.077 0.000 2.930 197 H HA 0.235 4.779 4.556 -0.020 0.000 0.371 197 H C 0.802 176.116 175.328 -0.023 0.000 1.169 197 H CA -0.747 55.261 56.048 -0.068 0.000 1.157 197 H CB 1.798 31.497 29.762 -0.106 0.000 1.789 197 H HN 0.635 nan 8.280 nan 0.000 0.547 198 K N 0.841 120.949 120.400 -0.488 0.000 2.360 198 K HA -0.101 4.207 4.320 -0.020 0.000 0.201 198 K C 1.012 177.546 176.600 -0.110 0.000 1.046 198 K CA 1.981 58.112 56.287 -0.259 0.000 0.940 198 K CB -0.128 32.209 32.500 -0.271 0.000 0.748 198 K HN 0.469 nan 8.250 nan 0.000 0.465 199 T N -2.175 112.371 114.554 -0.013 0.000 3.118 199 T HA 0.005 4.343 4.350 -0.020 0.000 0.260 199 T C 0.691 175.446 174.700 0.092 0.000 1.139 199 T CA 0.134 62.310 62.100 0.127 0.000 1.085 199 T CB 0.126 69.172 68.868 0.296 0.000 0.934 199 T HN 0.172 nan 8.240 nan 0.000 0.518 200 S N 0.535 116.274 115.700 0.065 0.000 2.548 200 S HA 0.458 4.916 4.470 -0.020 0.000 0.276 200 S C 1.028 175.636 174.600 0.014 0.000 1.129 200 S CA -0.194 58.030 58.200 0.039 0.000 0.931 200 S CB 1.789 65.014 63.200 0.042 0.000 1.068 200 S HN 0.367 nan 8.310 nan 0.000 0.480 201 T N 0.698 115.256 114.554 0.007 0.000 3.023 201 T HA 0.144 4.482 4.350 -0.020 0.000 0.266 201 T C 0.885 175.581 174.700 -0.006 0.000 1.093 201 T CA 0.733 62.832 62.100 -0.002 0.000 1.129 201 T CB -0.409 68.457 68.868 -0.002 0.000 0.899 201 T HN 0.724 nan 8.240 nan 0.000 0.491 202 S N 1.343 117.040 115.700 -0.005 0.000 2.593 202 S HA 0.670 5.128 4.470 -0.020 0.000 0.297 202 S C -3.175 171.415 174.600 -0.017 0.000 1.112 202 S CA -1.865 56.328 58.200 -0.012 0.000 1.043 202 S CB 1.344 64.537 63.200 -0.012 0.000 1.054 202 S HN -0.003 nan 8.310 nan 0.000 0.516 203 P HA 0.228 nan 4.420 nan 0.000 0.266 203 P C -0.923 176.350 177.300 -0.045 0.000 1.195 203 P CA -0.035 63.040 63.100 -0.042 0.000 0.768 203 P CB 0.101 31.769 31.700 -0.054 0.000 0.838 204 I N 2.790 123.327 120.570 -0.056 0.000 2.301 204 I HA 0.201 4.359 4.170 -0.020 0.000 0.292 204 I C -0.122 175.942 176.117 -0.089 0.000 1.046 204 I CA -0.368 60.896 61.300 -0.060 0.000 1.282 204 I CB 0.750 38.716 38.000 -0.057 0.000 1.409 204 I HN -0.027 nan 8.210 nan 0.000 0.484 205 V N 6.970 126.836 119.914 -0.079 0.000 2.555 205 V HA 0.538 4.646 4.120 -0.020 0.000 0.302 205 V C -0.021 176.021 176.094 -0.086 0.000 1.038 205 V CA -0.768 61.473 62.300 -0.098 0.000 0.887 205 V CB 1.993 33.767 31.823 -0.081 0.000 0.991 205 V HN 0.523 nan 8.190 nan 0.000 0.434 206 K N 2.607 122.942 120.400 -0.108 0.000 2.375 206 K HA 0.820 5.128 4.320 -0.020 0.000 0.249 206 K C -0.577 175.990 176.600 -0.054 0.000 0.942 206 K CA -0.386 55.858 56.287 -0.072 0.000 0.806 206 K CB 2.357 34.809 32.500 -0.080 0.000 1.227 206 K HN 0.927 nan 8.250 nan 0.000 0.430 207 S N 0.776 116.479 115.700 0.006 0.000 2.656 207 S HA 0.856 5.314 4.470 -0.020 0.000 0.273 207 S C -1.063 173.632 174.600 0.159 0.000 1.168 207 S CA -0.885 57.326 58.200 0.018 0.000 0.817 207 S CB 1.384 64.557 63.200 -0.045 0.000 1.146 207 S HN 0.523 nan 8.310 nan 0.000 0.475 208 F N -0.987 119.022 119.950 0.100 0.000 2.693 208 F HA 0.731 5.246 4.527 -0.020 0.000 0.309 208 F C -1.468 174.422 175.800 0.149 0.000 1.129 208 F CA -1.017 57.043 58.000 0.099 0.000 0.948 208 F CB 0.995 40.050 39.000 0.092 0.000 1.315 208 F HN 0.574 nan 8.300 nan 0.000 0.447 209 N N 1.212 120.115 118.700 0.338 0.000 2.370 209 N HA 0.381 5.109 4.740 -0.020 0.000 0.303 209 N C 0.080 175.810 175.510 0.367 0.000 1.103 209 N CA -0.817 52.376 53.050 0.238 0.000 0.848 209 N CB 2.472 41.031 38.487 0.119 0.000 1.235 209 N HN 0.706 nan 8.380 nan 0.000 0.496 210 R N 0.299 120.964 120.500 0.276 0.000 2.316 210 R HA -0.008 4.320 4.340 -0.020 0.000 0.202 210 R C 0.638 177.019 176.300 0.135 0.000 1.029 210 R CA 0.710 56.942 56.100 0.220 0.000 1.018 210 R CB -0.197 30.140 30.300 0.062 0.000 0.888 210 R HN 0.627 nan 8.270 nan 0.000 0.471 211 N N 0.767 119.534 118.700 0.112 0.000 2.276 211 N HA -0.019 4.709 4.740 -0.020 0.000 0.212 211 N C -0.204 175.349 175.510 0.072 0.000 1.127 211 N CA -0.164 52.930 53.050 0.073 0.000 0.834 211 N CB 0.371 38.888 38.487 0.049 0.000 1.014 211 N HN 0.310 nan 8.380 nan 0.000 0.491 212 E N 0.000 120.256 120.200 0.094 0.000 2.725 212 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 212 E CA 0.000 56.443 56.400 0.072 0.000 0.976 212 E CB 0.000 29.751 29.700 0.085 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440