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 1jpt_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASRDIK SYLNWYQQKP GKAPKVLIYY DATA SEQUENCE ATSLAEGVPS RFSGSGSGTD YTLTISSLQP EDFATYYcLQ HGESPWTFGQ DATA SEQUENCE GTKVEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGE 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 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.022 54.000 0.037 0.000 0.868 1 D CB 0.000 40.827 40.800 0.045 0.000 0.688 2 I N 1.679 122.267 120.570 0.031 0.000 2.379 2 I HA 0.044 4.123 4.170 -0.152 0.000 0.290 2 I C 0.115 176.250 176.117 0.029 0.000 1.063 2 I CA -0.348 60.966 61.300 0.023 0.000 1.351 2 I CB 0.479 38.483 38.000 0.007 0.000 1.410 2 I HN -0.034 nan 8.210 nan 0.000 0.505 3 Q N 7.146 126.967 119.800 0.034 0.000 2.288 3 Q HA 0.425 4.674 4.340 -0.152 0.000 0.254 3 Q C -0.525 175.501 176.000 0.044 0.000 0.932 3 Q CA -0.178 55.651 55.803 0.044 0.000 0.902 3 Q CB 1.681 30.447 28.738 0.046 0.000 1.203 3 Q HN 0.449 nan 8.270 nan 0.000 0.415 4 M N 2.098 121.730 119.600 0.054 0.000 2.167 4 M HA 0.333 4.722 4.480 -0.152 0.000 0.333 4 M C -0.584 175.763 176.300 0.078 0.000 1.030 4 M CA -0.359 54.972 55.300 0.051 0.000 0.963 4 M CB 1.318 33.937 32.600 0.032 0.000 1.589 4 M HN 0.298 nan 8.290 nan 0.000 0.431 5 T N 3.679 118.280 114.554 0.079 0.000 2.791 5 T HA 0.469 4.728 4.350 -0.152 0.000 0.288 5 T C 0.041 174.806 174.700 0.108 0.000 0.999 5 T CA -0.544 61.610 62.100 0.089 0.000 0.952 5 T CB 1.360 70.273 68.868 0.075 0.000 0.938 5 T HN 0.506 nan 8.240 nan 0.000 0.444 6 Q N 1.529 121.404 119.800 0.125 0.000 2.214 6 Q HA 0.705 4.954 4.340 -0.152 0.000 0.251 6 Q C -0.568 175.510 176.000 0.130 0.000 0.936 6 Q CA -0.703 55.197 55.803 0.161 0.000 0.894 6 Q CB 1.443 30.296 28.738 0.192 0.000 1.252 6 Q HN 0.540 nan 8.270 nan 0.000 0.448 7 S N 2.008 117.790 115.700 0.136 0.000 2.575 7 S HA 0.521 4.900 4.470 -0.152 0.000 0.278 7 S C -2.534 172.117 174.600 0.085 0.000 1.139 7 S CA -0.992 57.265 58.200 0.095 0.000 0.954 7 S CB 1.866 65.113 63.200 0.078 0.000 1.054 7 S HN 0.452 nan 8.310 nan 0.000 0.483 8 P HA 0.463 nan 4.420 nan 0.000 0.297 8 P C 0.189 177.528 177.300 0.065 0.000 1.307 8 P CA -0.590 62.544 63.100 0.058 0.000 0.773 8 P CB 0.843 32.570 31.700 0.045 0.000 1.265 9 S N -1.438 114.297 115.700 0.059 0.000 2.470 9 S HA 0.065 4.444 4.470 -0.152 0.000 0.225 9 S C 0.927 175.561 174.600 0.057 0.000 1.006 9 S CA 0.579 58.813 58.200 0.057 0.000 0.934 9 S CB -0.329 62.903 63.200 0.053 0.000 0.778 9 S HN 0.729 nan 8.310 nan 0.000 0.517 10 S N 0.377 116.114 115.700 0.062 0.000 2.565 10 S HA 0.749 5.128 4.470 -0.152 0.000 0.269 10 S C -1.393 173.250 174.600 0.072 0.000 1.153 10 S CA -1.142 57.104 58.200 0.076 0.000 0.835 10 S CB 1.781 65.031 63.200 0.083 0.000 1.122 10 S HN 0.302 nan 8.310 nan 0.000 0.462 11 L N -1.529 119.746 121.223 0.087 0.000 2.775 11 L HA 0.995 5.244 4.340 -0.152 0.000 0.263 11 L C -0.947 175.984 176.870 0.102 0.000 1.017 11 L CA -0.629 54.255 54.840 0.074 0.000 0.891 11 L CB 1.528 43.613 42.059 0.044 0.000 1.482 11 L HN 1.054 nan 8.230 nan 0.000 0.410 12 S N -0.121 115.635 115.700 0.093 0.000 2.541 12 S HA 1.047 5.426 4.470 -0.152 0.000 0.280 12 S C -0.601 174.045 174.600 0.077 0.000 1.112 12 S CA -0.072 58.198 58.200 0.116 0.000 0.925 12 S CB 1.724 65.014 63.200 0.150 0.000 1.067 12 S HN 1.839 nan 8.310 nan 0.000 0.479 13 A N 1.451 124.311 122.820 0.067 0.000 2.594 13 A HA 0.880 5.109 4.320 -0.152 0.000 0.291 13 A C -0.343 177.252 177.584 0.018 0.000 1.105 13 A CA -0.853 51.202 52.037 0.030 0.000 0.694 13 A CB 1.183 20.184 19.000 0.000 0.000 1.291 13 A HN 0.835 nan 8.150 nan 0.000 0.410 14 S N -0.480 115.218 115.700 -0.004 0.000 2.632 14 S HA 0.460 4.838 4.470 -0.152 0.000 0.271 14 S C 0.253 174.834 174.600 -0.032 0.000 1.260 14 S CA -0.516 57.670 58.200 -0.024 0.000 1.010 14 S CB 1.275 64.460 63.200 -0.026 0.000 0.965 14 S HN 0.726 nan 8.310 nan 0.000 0.534 15 V N 2.156 122.044 119.914 -0.042 0.000 2.617 15 V HA 0.346 4.375 4.120 -0.152 0.000 0.304 15 V C 1.477 177.545 176.094 -0.042 0.000 1.040 15 V CA 1.761 64.037 62.300 -0.040 0.000 1.149 15 V CB -0.019 31.778 31.823 -0.044 0.000 0.914 15 V HN 1.271 nan 8.190 nan 0.000 0.487 16 G N 3.907 112.678 108.800 -0.049 0.000 2.241 16 G HA2 -0.190 3.679 3.960 -0.152 0.000 0.244 16 G HA3 -0.190 3.679 3.960 -0.152 0.000 0.244 16 G C 0.004 174.868 174.900 -0.060 0.000 0.998 16 G CA 0.084 45.152 45.100 -0.053 0.000 0.621 16 G HN 0.665 nan 8.290 nan 0.000 0.519 17 D N 0.178 120.544 120.400 -0.057 0.000 2.358 17 D HA 0.475 5.024 4.640 -0.152 0.000 0.244 17 D C 0.839 177.088 176.300 -0.085 0.000 1.163 17 D CA -0.205 53.760 54.000 -0.060 0.000 0.945 17 D CB 0.638 41.410 40.800 -0.045 0.000 1.152 17 D HN 0.451 nan 8.370 nan 0.000 0.451 18 R N 0.540 120.989 120.500 -0.085 0.000 2.297 18 R HA 0.463 4.712 4.340 -0.152 0.000 0.308 18 R C -1.318 174.915 176.300 -0.112 0.000 1.029 18 R CA -0.505 55.529 56.100 -0.110 0.000 0.929 18 R CB 0.593 30.837 30.300 -0.094 0.000 1.046 18 R HN 0.143 nan 8.270 nan 0.000 0.461 19 V N 3.557 123.380 119.914 -0.152 0.000 2.540 19 V HA 0.394 4.423 4.120 -0.152 0.000 0.302 19 V C -0.494 175.489 176.094 -0.186 0.000 1.035 19 V CA -0.590 61.616 62.300 -0.156 0.000 0.873 19 V CB 2.242 33.952 31.823 -0.189 0.000 0.992 19 V HN 0.867 nan 8.190 nan 0.000 0.428 20 T N 6.051 120.516 114.554 -0.149 0.000 2.824 20 T HA 0.712 4.971 4.350 -0.152 0.000 0.282 20 T C -0.583 174.036 174.700 -0.134 0.000 0.993 20 T CA -0.218 61.792 62.100 -0.149 0.000 0.967 20 T CB 1.210 70.021 68.868 -0.095 0.000 0.960 20 T HN 0.391 nan 8.240 nan 0.000 0.441 21 I N 3.035 123.499 120.570 -0.178 0.000 2.533 21 I HA 0.465 4.544 4.170 -0.152 0.000 0.290 21 I C 0.399 176.523 176.117 0.011 0.000 1.056 21 I CA -0.811 60.427 61.300 -0.102 0.000 1.057 21 I CB 2.418 40.301 38.000 -0.195 0.000 1.240 21 I HN 0.683 nan 8.210 nan 0.000 0.423 22 T N 1.523 116.166 114.554 0.149 0.000 2.950 22 T HA 0.654 4.913 4.350 -0.152 0.000 0.288 22 T C -0.777 174.147 174.700 0.373 0.000 1.035 22 T CA -0.803 61.449 62.100 0.254 0.000 1.028 22 T CB 2.037 70.990 68.868 0.142 0.000 1.109 22 T HN 0.703 nan 8.240 nan 0.000 0.514 23 c N 1.921 120.743 118.600 0.371 0.000 2.701 23 c HA 0.796 5.275 4.570 -0.152 0.000 0.336 23 c C -0.711 173.502 174.090 0.206 0.000 1.123 23 c CA -0.654 55.829 56.329 0.256 0.000 1.326 23 c CB 0.693 43.275 42.510 0.120 0.000 1.833 23 c HN 1.243 nan 8.230 nan 0.000 0.473 24 R N 4.410 124.994 120.500 0.140 0.000 2.480 24 R HA 0.765 5.014 4.340 -0.152 0.000 0.306 24 R C -0.469 175.888 176.300 0.095 0.000 0.958 24 R CA -0.117 56.054 56.100 0.119 0.000 0.861 24 R CB 1.608 31.956 30.300 0.080 0.000 1.171 24 R HN 0.972 nan 8.270 nan 0.000 0.445 25 A N 2.240 125.125 122.820 0.108 0.000 2.310 25 A HA 0.264 4.492 4.320 -0.152 0.000 0.299 25 A C 0.981 178.599 177.584 0.056 0.000 1.147 25 A CA -0.270 51.808 52.037 0.069 0.000 0.818 25 A CB 1.101 20.145 19.000 0.074 0.000 1.096 25 A HN 0.993 nan 8.150 nan 0.000 0.495 26 S N 1.300 117.024 115.700 0.041 0.000 2.469 26 S HA -0.044 4.335 4.470 -0.152 0.000 0.238 26 S C 0.764 175.383 174.600 0.031 0.000 0.998 26 S CA 1.020 59.241 58.200 0.035 0.000 0.957 26 S CB -0.413 62.806 63.200 0.032 0.000 0.764 26 S HN 0.934 nan 8.310 nan 0.000 0.514 27 R N -0.619 119.902 120.500 0.034 0.000 2.733 27 R HA 0.424 4.673 4.340 -0.152 0.000 0.272 27 R C -1.966 174.358 176.300 0.040 0.000 1.029 27 R CA -0.961 55.157 56.100 0.031 0.000 0.888 27 R CB -0.056 30.258 30.300 0.024 0.000 1.251 27 R HN -0.057 nan 8.270 nan 0.000 0.464 28 D N 1.666 122.089 120.400 0.038 0.000 2.581 28 D HA -0.022 4.527 4.640 -0.152 0.000 0.238 28 D C 0.854 177.188 176.300 0.056 0.000 1.145 28 D CA 0.223 54.252 54.000 0.049 0.000 0.866 28 D CB 0.577 41.398 40.800 0.034 0.000 1.151 28 D HN 0.555 nan 8.370 nan 0.000 0.500 29 I N -0.411 120.208 120.570 0.081 0.000 4.025 29 I HA 0.197 4.276 4.170 -0.152 0.000 0.336 29 I C 0.355 176.521 176.117 0.080 0.000 1.390 29 I CA -0.642 60.686 61.300 0.048 0.000 1.099 29 I CB -0.118 37.857 38.000 -0.041 0.000 1.049 29 I HN 0.226 nan 8.210 nan 0.000 0.394 30 K N 1.697 122.143 120.400 0.076 0.000 3.071 30 K HA -0.217 4.012 4.320 -0.152 0.000 0.262 30 K C 0.613 177.080 176.600 -0.221 0.000 0.977 30 K CA 0.624 56.920 56.287 0.016 0.000 0.721 30 K CB -1.728 30.851 32.500 0.132 0.000 1.293 30 K HN 0.592 nan 8.250 nan 0.000 0.475 31 S N -2.767 112.825 115.700 -0.181 0.000 3.127 31 S HA -0.245 4.134 4.470 -0.152 0.000 0.281 31 S C -0.050 174.170 174.600 -0.633 0.000 1.293 31 S CA 1.482 59.416 58.200 -0.444 0.000 1.156 31 S CB -1.006 61.693 63.200 -0.835 0.000 1.389 31 S HN 0.455 nan 8.310 nan 0.000 0.672 32 Y N 1.632 121.766 120.300 -0.277 0.000 2.623 32 Y HA 0.539 4.996 4.550 -0.154 0.000 0.341 32 Y C 0.397 175.991 175.900 -0.511 0.000 1.292 32 Y CA -0.226 57.614 58.100 -0.434 0.000 1.840 32 Y CB 0.288 38.345 38.460 -0.672 0.000 1.865 32 Y HN 0.300 nan 8.280 nan 0.000 0.440 33 L N 3.249 124.285 121.223 -0.312 0.000 2.439 33 L HA 0.553 4.802 4.340 -0.152 0.000 0.270 33 L C -1.643 175.076 176.870 -0.253 0.000 0.972 33 L CA -0.406 54.170 54.840 -0.439 0.000 0.836 33 L CB 1.512 42.940 42.059 -1.052 0.000 1.255 33 L HN 0.359 nan 8.230 nan 0.000 0.404 34 N N 3.735 122.318 118.700 -0.195 0.000 2.362 34 N HA 0.552 5.201 4.740 -0.152 0.000 0.299 34 N C -1.627 173.718 175.510 -0.276 0.000 1.170 34 N CA -0.116 52.848 53.050 -0.142 0.000 0.825 34 N CB 1.449 39.885 38.487 -0.086 0.000 1.299 34 N HN 0.485 nan 8.380 nan 0.000 0.502 35 W N 0.800 122.029 121.300 -0.119 0.000 2.532 35 W HA 0.456 5.022 4.660 -0.157 0.000 0.321 35 W C -0.786 175.619 176.519 -0.189 0.000 1.037 35 W CA -0.501 56.848 57.345 0.006 0.000 1.220 35 W CB 0.881 30.376 29.460 0.059 0.000 1.361 35 W HN 0.357 nan 8.180 nan 0.000 0.468 36 Y N 1.450 122.014 120.300 0.439 0.000 2.468 36 Y HA 0.373 4.843 4.550 -0.133 0.000 0.342 36 Y C 0.040 176.088 175.900 0.247 0.000 1.021 36 Y CA -1.234 57.039 58.100 0.288 0.000 1.079 36 Y CB 2.129 40.744 38.460 0.259 0.000 1.226 36 Y HN 0.288 nan 8.280 nan 0.000 0.460 37 Q N 2.954 122.871 119.800 0.196 0.000 2.333 37 Q HA 0.374 4.623 4.340 -0.152 0.000 0.267 37 Q C -1.545 174.409 176.000 -0.078 0.000 1.012 37 Q CA -0.844 54.877 55.803 -0.137 0.000 0.824 37 Q CB 1.825 30.427 28.738 -0.226 0.000 1.290 37 Q HN 0.797 nan 8.270 nan 0.000 0.449 38 Q N 3.813 123.524 119.800 -0.148 0.000 2.310 38 Q HA 0.365 4.614 4.340 -0.152 0.000 0.270 38 Q C -1.464 174.434 176.000 -0.170 0.000 1.025 38 Q CA -0.526 55.233 55.803 -0.073 0.000 0.772 38 Q CB 1.587 30.353 28.738 0.047 0.000 1.253 38 Q HN 0.537 nan 8.270 nan 0.000 0.450 39 K N 3.633 123.950 120.400 -0.138 0.000 2.087 39 K HA 0.447 4.676 4.320 -0.152 0.000 0.255 39 K C -2.464 174.093 176.600 -0.072 0.000 0.988 39 K CA -1.927 54.270 56.287 -0.150 0.000 0.915 39 K CB 0.901 33.358 32.500 -0.072 0.000 1.043 39 K HN 0.436 nan 8.250 nan 0.000 0.457 40 P HA -0.079 nan 4.420 nan 0.000 0.262 40 P C 0.318 177.635 177.300 0.028 0.000 1.182 40 P CA 0.954 64.075 63.100 0.034 0.000 0.761 40 P CB 0.351 32.127 31.700 0.128 0.000 0.795 41 G N 1.724 110.533 108.800 0.015 0.000 2.155 41 G HA2 -0.276 3.593 3.960 -0.152 0.000 0.257 41 G HA3 -0.276 3.593 3.960 -0.152 0.000 0.257 41 G C 0.011 174.907 174.900 -0.006 0.000 0.983 41 G CA 0.173 45.276 45.100 0.007 0.000 0.676 41 G HN 0.556 nan 8.290 nan 0.000 0.528 42 K N -0.268 120.123 120.400 -0.015 0.000 2.350 42 K HA 0.780 5.009 4.320 -0.152 0.000 0.241 42 K C 0.470 177.048 176.600 -0.035 0.000 0.994 42 K CA -0.414 55.861 56.287 -0.020 0.000 0.839 42 K CB 1.956 34.448 32.500 -0.014 0.000 1.244 42 K HN 0.474 nan 8.250 nan 0.000 0.443 43 A N 2.012 124.811 122.820 -0.035 0.000 2.406 43 A HA 0.329 4.558 4.320 -0.152 0.000 0.243 43 A C -2.234 175.329 177.584 -0.035 0.000 1.082 43 A CA -0.803 51.205 52.037 -0.049 0.000 0.786 43 A CB -0.566 18.412 19.000 -0.038 0.000 1.029 43 A HN 0.381 nan 8.150 nan 0.000 0.495 44 P HA 0.293 nan 4.420 nan 0.000 0.272 44 P C -0.726 176.639 177.300 0.109 0.000 1.240 44 P CA -0.195 62.918 63.100 0.021 0.000 0.791 44 P CB 0.477 32.149 31.700 -0.046 0.000 0.978 45 K N 1.336 121.846 120.400 0.183 0.000 2.471 45 K HA 0.411 4.640 4.320 -0.152 0.000 0.252 45 K C -0.968 175.755 176.600 0.205 0.000 0.938 45 K CA -0.907 55.477 56.287 0.162 0.000 0.796 45 K CB 1.736 34.261 32.500 0.042 0.000 1.161 45 K HN 0.207 nan 8.250 nan 0.000 0.425 46 V N 6.020 126.033 119.914 0.165 0.000 2.843 46 V HA 0.081 4.109 4.120 -0.152 0.000 0.305 46 V C 0.478 176.493 176.094 -0.133 0.000 1.065 46 V CA 0.408 62.599 62.300 -0.183 0.000 1.116 46 V CB 0.608 32.321 31.823 -0.184 0.000 0.968 46 V HN 0.937 nan 8.190 nan 0.000 0.487 47 L N 5.419 126.544 121.223 -0.164 0.000 2.588 47 L HA 0.428 4.677 4.340 -0.152 0.000 0.194 47 L C -0.130 176.737 176.870 -0.004 0.000 1.070 47 L CA 0.015 54.778 54.840 -0.130 0.000 0.852 47 L CB 0.323 42.270 42.059 -0.187 0.000 1.199 47 L HN 0.396 nan 8.230 nan 0.000 0.486 48 I N -0.005 120.601 120.570 0.061 0.000 2.545 48 I HA 0.316 4.395 4.170 -0.152 0.000 0.292 48 I C -1.091 175.111 176.117 0.143 0.000 1.040 48 I CA -0.662 60.712 61.300 0.122 0.000 1.068 48 I CB 1.755 39.908 38.000 0.255 0.000 1.251 48 I HN 0.035 nan 8.210 nan 0.000 0.424 49 Y N 3.386 123.726 120.300 0.067 0.000 2.570 49 Y HA 0.541 4.999 4.550 -0.154 0.000 0.345 49 Y C -0.050 175.965 175.900 0.191 0.000 1.014 49 Y CA -1.739 56.412 58.100 0.085 0.000 1.063 49 Y CB 0.581 39.079 38.460 0.064 0.000 1.272 49 Y HN 0.509 nan 8.280 nan 0.000 0.477 50 Y N 2.328 122.709 120.300 0.136 0.000 3.108 50 Y HA -0.261 4.197 4.550 -0.154 0.000 0.208 50 Y C 1.210 177.044 175.900 -0.109 0.000 1.245 50 Y CA 1.428 59.510 58.100 -0.030 0.000 1.171 50 Y CB -1.331 37.128 38.460 -0.001 0.000 1.331 50 Y HN 1.618 nan 8.280 nan 0.000 0.534 51 A N -1.245 121.504 122.820 -0.118 0.000 3.310 51 A HA -0.421 3.808 4.320 -0.152 0.000 0.240 51 A C 1.898 179.510 177.584 0.047 0.000 0.530 51 A CA 3.479 55.497 52.037 -0.032 0.000 1.129 51 A CB -2.135 16.852 19.000 -0.021 0.000 1.333 51 A HN 1.792 nan 8.150 nan 0.000 0.674 52 T N -3.807 110.706 114.554 -0.069 0.000 3.058 52 T HA 0.568 4.827 4.350 -0.152 0.000 0.278 52 T C 0.335 174.962 174.700 -0.122 0.000 0.974 52 T CA 0.995 63.061 62.100 -0.057 0.000 0.893 52 T CB 0.208 69.038 68.868 -0.063 0.000 1.138 52 T HN 0.795 nan 8.240 nan 0.000 0.529 53 S N 2.118 117.645 115.700 -0.289 0.000 2.508 53 S HA 0.646 5.025 4.470 -0.152 0.000 0.284 53 S C -0.564 173.823 174.600 -0.355 0.000 1.192 53 S CA -0.711 57.219 58.200 -0.450 0.000 1.070 53 S CB 1.293 63.879 63.200 -1.024 0.000 1.004 53 S HN 0.409 nan 8.310 nan 0.000 0.493 54 L N 3.955 125.110 121.223 -0.114 0.000 2.313 54 L HA 0.549 4.798 4.340 -0.152 0.000 0.282 54 L C 0.431 177.394 176.870 0.154 0.000 1.092 54 L CA -0.111 54.747 54.840 0.030 0.000 0.831 54 L CB 0.044 42.137 42.059 0.056 0.000 1.159 54 L HN 0.762 nan 8.230 nan 0.000 0.442 55 A N 4.488 127.437 122.820 0.215 0.000 2.425 55 A HA 0.299 4.528 4.320 -0.152 0.000 0.242 55 A C 0.114 177.783 177.584 0.142 0.000 1.077 55 A CA -0.293 51.900 52.037 0.259 0.000 0.781 55 A CB -0.167 18.926 19.000 0.156 0.000 1.020 55 A HN 0.826 nan 8.150 nan 0.000 0.494 56 E N 0.674 120.941 120.200 0.111 0.000 2.442 56 E HA 0.361 4.620 4.350 -0.152 0.000 0.262 56 E C 0.933 177.563 176.600 0.051 0.000 1.004 56 E CA 0.060 56.503 56.400 0.072 0.000 0.928 56 E CB 0.124 29.852 29.700 0.047 0.000 0.937 56 E HN 1.798 nan 8.360 nan 0.000 0.446 57 G N 1.778 110.608 108.800 0.049 0.000 2.234 57 G HA2 -0.301 3.568 3.960 -0.152 0.000 0.260 57 G HA3 -0.301 3.568 3.960 -0.152 0.000 0.260 57 G C 0.238 175.165 174.900 0.045 0.000 0.987 57 G CA 0.157 45.282 45.100 0.042 0.000 0.625 57 G HN 0.546 nan 8.290 nan 0.000 0.532 58 V N 2.416 122.358 119.914 0.048 0.000 2.546 58 V HA 0.438 4.467 4.120 -0.152 0.000 0.284 58 V C -1.263 174.909 176.094 0.129 0.000 1.050 58 V CA -1.316 61.012 62.300 0.046 0.000 0.981 58 V CB 1.250 33.066 31.823 -0.012 0.000 0.990 58 V HN 0.149 nan 8.190 nan 0.000 0.474 59 P HA 0.051 nan 4.420 nan 0.000 0.266 59 P C 0.795 178.238 177.300 0.238 0.000 1.195 59 P CA 0.066 63.304 63.100 0.230 0.000 0.768 59 P CB 0.469 32.340 31.700 0.285 0.000 0.838 60 S N 2.905 118.676 115.700 0.119 0.000 2.547 60 S HA -0.171 4.208 4.470 -0.152 0.000 0.235 60 S C 1.415 176.027 174.600 0.021 0.000 0.980 60 S CA 0.406 58.650 58.200 0.074 0.000 0.941 60 S CB -0.706 62.516 63.200 0.037 0.000 0.763 60 S HN 0.558 nan 8.310 nan 0.000 0.532 61 R N -0.173 120.306 120.500 -0.036 0.000 2.280 61 R HA 0.158 4.407 4.340 -0.152 0.000 0.207 61 R C -0.459 175.639 176.300 -0.337 0.000 1.043 61 R CA 0.289 56.267 56.100 -0.202 0.000 1.006 61 R CB -0.521 29.604 30.300 -0.291 0.000 0.885 61 R HN 0.387 nan 8.270 nan 0.000 0.467 62 F N 1.950 121.870 119.950 -0.051 0.000 2.404 62 F HA 0.322 4.760 4.527 -0.149 0.000 0.345 62 F C 0.412 176.162 175.800 -0.082 0.000 1.110 62 F CA -0.273 57.679 58.000 -0.080 0.000 1.130 62 F CB 1.687 40.661 39.000 -0.043 0.000 1.129 62 F HN 0.082 nan 8.300 nan 0.000 0.500 63 S N 1.293 117.007 115.700 0.023 0.000 2.550 63 S HA 0.897 5.276 4.470 -0.152 0.000 0.270 63 S C -0.767 173.798 174.600 -0.059 0.000 1.145 63 S CA -0.866 57.328 58.200 -0.010 0.000 0.852 63 S CB 1.660 64.837 63.200 -0.039 0.000 1.119 63 S HN 0.928 nan 8.310 nan 0.000 0.465 64 G N 0.441 109.232 108.800 -0.016 0.000 2.524 64 G HA2 0.757 4.626 3.960 -0.152 0.000 0.310 64 G HA3 0.757 4.626 3.960 -0.152 0.000 0.310 64 G C -0.705 174.228 174.900 0.054 0.000 1.279 64 G CA -0.511 44.607 45.100 0.030 0.000 0.974 64 G HN 1.569 nan 8.290 nan 0.000 0.484 65 S N -0.746 115.013 115.700 0.097 0.000 2.638 65 S HA 0.969 5.348 4.470 -0.152 0.000 0.274 65 S C -0.079 174.569 174.600 0.080 0.000 1.157 65 S CA -0.090 58.140 58.200 0.049 0.000 0.826 65 S CB 1.806 65.001 63.200 -0.007 0.000 1.139 65 S HN 2.601 nan 8.310 nan 0.000 0.474 66 G N -0.030 108.743 108.800 -0.044 0.000 2.381 66 G HA2 0.473 4.341 3.960 -0.152 0.000 0.672 66 G HA3 0.473 4.341 3.960 -0.152 0.000 0.672 66 G C -0.609 174.085 174.900 -0.343 0.000 1.324 66 G CA 0.118 45.066 45.100 -0.253 0.000 0.975 66 G HN 2.377 nan 8.290 nan 0.000 0.593 67 S N -1.389 113.927 115.700 -0.640 0.000 2.636 67 S HA 0.958 5.337 4.470 -0.152 0.000 0.266 67 S C 1.155 175.507 174.600 -0.414 0.000 1.147 67 S CA 0.702 58.677 58.200 -0.374 0.000 0.815 67 S CB 1.123 64.205 63.200 -0.196 0.000 1.119 67 S HN 3.114 nan 8.310 nan 0.000 0.470 68 G N 1.437 110.161 108.800 -0.127 0.000 2.574 68 G HA2 -0.346 3.523 3.960 -0.152 0.000 0.301 68 G HA3 -0.346 3.523 3.960 -0.152 0.000 0.301 68 G C 0.963 175.870 174.900 0.012 0.000 1.166 68 G CA 1.798 46.859 45.100 -0.066 0.000 0.971 68 G HN 2.301 nan 8.290 nan 0.000 0.542 69 T N -2.226 112.295 114.554 -0.055 0.000 3.001 69 T HA 0.419 4.677 4.350 -0.152 0.000 0.251 69 T C 0.162 174.865 174.700 0.004 0.000 1.040 69 T CA 1.197 63.330 62.100 0.055 0.000 0.985 69 T CB 0.490 69.375 68.868 0.028 0.000 1.011 69 T HN 0.434 nan 8.240 nan 0.000 0.509 70 D N 1.034 121.250 120.400 -0.306 0.000 2.308 70 D HA 0.562 5.111 4.640 -0.152 0.000 0.242 70 D C -1.284 174.647 176.300 -0.614 0.000 1.059 70 D CA -0.310 53.529 54.000 -0.267 0.000 0.830 70 D CB 1.159 41.861 40.800 -0.162 0.000 1.161 70 D HN 0.330 nan 8.370 nan 0.000 0.494 71 Y N -0.048 120.301 120.300 0.082 0.000 2.545 71 Y HA 0.578 5.039 4.550 -0.149 0.000 0.348 71 Y C 0.211 176.290 175.900 0.299 0.000 1.002 71 Y CA -0.762 57.437 58.100 0.165 0.000 1.039 71 Y CB 2.511 41.059 38.460 0.147 0.000 1.271 71 Y HN 0.049 nan 8.280 nan 0.000 0.467 72 T N 2.989 117.790 114.554 0.412 0.000 2.916 72 T HA 0.473 4.732 4.350 -0.152 0.000 0.298 72 T C -1.840 172.844 174.700 -0.028 0.000 1.031 72 T CA -0.559 61.663 62.100 0.203 0.000 0.993 72 T CB 1.573 70.468 68.868 0.046 0.000 1.045 72 T HN 0.421 nan 8.240 nan 0.000 0.454 73 L N 2.896 123.829 121.223 -0.484 0.000 2.322 73 L HA 0.771 5.020 4.340 -0.152 0.000 0.281 73 L C -0.552 176.038 176.870 -0.466 0.000 1.014 73 L CA 0.199 54.538 54.840 -0.834 0.000 0.815 73 L CB 1.608 42.641 42.059 -1.710 0.000 1.247 73 L HN 0.650 nan 8.230 nan 0.000 0.421 74 T N 6.331 120.691 114.554 -0.324 0.000 2.824 74 T HA 0.610 4.868 4.350 -0.152 0.000 0.282 74 T C -0.343 174.183 174.700 -0.289 0.000 0.993 74 T CA -0.157 61.787 62.100 -0.260 0.000 0.967 74 T CB 1.025 69.786 68.868 -0.178 0.000 0.960 74 T HN 0.437 nan 8.240 nan 0.000 0.441 75 I N 2.882 123.246 120.570 -0.343 0.000 2.354 75 I HA 0.201 4.280 4.170 -0.152 0.000 0.286 75 I C 1.534 177.456 176.117 -0.326 0.000 1.007 75 I CA -0.601 60.413 61.300 -0.477 0.000 1.167 75 I CB 1.763 39.438 38.000 -0.541 0.000 1.320 75 I HN 0.759 nan 8.210 nan 0.000 0.458 76 S N 2.838 118.364 115.700 -0.290 0.000 2.402 76 S HA -0.077 4.302 4.470 -0.152 0.000 0.229 76 S C 0.975 175.477 174.600 -0.163 0.000 1.021 76 S CA 0.473 58.559 58.200 -0.190 0.000 0.974 76 S CB 0.059 63.168 63.200 -0.152 0.000 0.800 76 S HN 0.583 nan 8.310 nan 0.000 0.484 77 S N 0.712 116.299 115.700 -0.189 0.000 2.496 77 S HA 0.474 4.853 4.470 -0.152 0.000 0.221 77 S C -0.784 173.726 174.600 -0.150 0.000 1.260 77 S CA -0.852 57.265 58.200 -0.138 0.000 1.181 77 S CB 0.261 63.397 63.200 -0.106 0.000 1.136 77 S HN 0.438 nan 8.310 nan 0.000 0.467 78 L N 4.529 125.671 121.223 -0.135 0.000 2.525 78 L HA 0.321 4.570 4.340 -0.152 0.000 0.278 78 L C -0.055 176.782 176.870 -0.055 0.000 1.218 78 L CA 1.301 56.077 54.840 -0.107 0.000 0.878 78 L CB 0.452 42.468 42.059 -0.072 0.000 1.127 78 L HN 0.597 nan 8.230 nan 0.000 0.492 79 Q N 5.488 125.276 119.800 -0.021 0.000 2.351 79 Q HA 0.388 4.637 4.340 -0.152 0.000 0.273 79 Q C -1.898 174.131 176.000 0.049 0.000 1.077 79 Q CA -1.960 53.850 55.803 0.010 0.000 0.843 79 Q CB 1.266 30.017 28.738 0.023 0.000 1.367 79 Q HN 0.368 nan 8.270 nan 0.000 0.449 80 P HA -0.228 nan 4.420 nan 0.000 0.216 80 P C 0.906 178.269 177.300 0.104 0.000 1.154 80 P CA 1.560 64.684 63.100 0.041 0.000 0.865 80 P CB 0.285 31.986 31.700 0.001 0.000 0.789 81 E N -0.665 119.599 120.200 0.107 0.000 2.515 81 E HA -0.159 4.100 4.350 -0.152 0.000 0.201 81 E C 0.421 177.141 176.600 0.199 0.000 1.071 81 E CA 0.959 57.444 56.400 0.141 0.000 0.880 81 E CB -0.871 28.896 29.700 0.113 0.000 0.828 81 E HN 0.285 nan 8.360 nan 0.000 0.540 82 D N 0.758 121.293 120.400 0.226 0.000 2.349 82 D HA -0.001 4.548 4.640 -0.152 0.000 0.224 82 D C 0.117 176.620 176.300 0.338 0.000 1.029 82 D CA -0.059 54.131 54.000 0.317 0.000 0.879 82 D CB -0.490 40.476 40.800 0.276 0.000 0.906 82 D HN 0.184 nan 8.370 nan 0.000 0.528 83 F N 1.969 122.007 119.950 0.147 0.000 2.578 83 F HA 0.307 4.747 4.527 -0.144 0.000 0.381 83 F C 0.179 176.034 175.800 0.091 0.000 1.069 83 F CA -0.460 57.614 58.000 0.124 0.000 1.231 83 F CB 0.200 39.232 39.000 0.054 0.000 1.086 83 F HN -0.001 nan 8.300 nan 0.000 0.564 84 A N 3.659 126.037 122.820 -0.738 0.000 2.361 84 A HA 0.545 4.774 4.320 -0.152 0.000 0.297 84 A C -1.049 176.205 177.584 -0.550 0.000 1.036 84 A CA -0.725 50.839 52.037 -0.788 0.000 0.589 84 A CB 0.414 19.042 19.000 -0.619 0.000 1.418 84 A HN 0.614 nan 8.150 nan 0.000 0.539 85 T N 0.956 115.213 114.554 -0.495 0.000 2.797 85 T HA 0.643 4.902 4.350 -0.152 0.000 0.279 85 T C -1.460 172.955 174.700 -0.475 0.000 0.991 85 T CA 0.202 62.099 62.100 -0.338 0.000 0.979 85 T CB 0.414 69.137 68.868 -0.242 0.000 0.943 85 T HN 0.369 nan 8.240 nan 0.000 0.444 86 Y N 1.896 122.107 120.300 -0.149 0.000 2.360 86 Y HA 0.563 5.029 4.550 -0.141 0.000 0.337 86 Y C -0.480 175.410 175.900 -0.016 0.000 1.039 86 Y CA -0.869 57.259 58.100 0.048 0.000 1.109 86 Y CB 1.094 39.616 38.460 0.103 0.000 1.201 86 Y HN 0.579 nan 8.280 nan 0.000 0.458 87 Y N 1.475 122.063 120.300 0.479 0.000 2.425 87 Y HA 0.520 5.005 4.550 -0.108 0.000 0.344 87 Y C -0.059 176.081 175.900 0.401 0.000 0.969 87 Y CA -1.409 56.942 58.100 0.418 0.000 1.052 87 Y CB 1.419 40.084 38.460 0.342 0.000 1.215 87 Y HN 0.744 nan 8.280 nan 0.000 0.451 88 c N 2.385 121.118 118.600 0.221 0.000 2.351 88 c HA 0.899 5.378 4.570 -0.152 0.000 0.359 88 c C -0.635 173.418 174.090 -0.061 0.000 1.193 88 c CA -1.042 55.065 56.329 -0.370 0.000 2.270 88 c CB 0.698 42.618 42.510 -0.984 0.000 2.369 88 c HN 0.816 nan 8.230 nan 0.000 0.553 89 L N 2.535 123.630 121.223 -0.213 0.000 2.476 89 L HA 0.555 4.803 4.340 -0.152 0.000 0.269 89 L C -0.589 176.088 176.870 -0.323 0.000 0.965 89 L CA -0.155 54.490 54.840 -0.325 0.000 0.845 89 L CB 1.797 43.638 42.059 -0.362 0.000 1.259 89 L HN 0.978 nan 8.230 nan 0.000 0.403 90 Q N 2.354 121.952 119.800 -0.336 0.000 2.241 90 Q HA 0.514 4.763 4.340 -0.152 0.000 0.254 90 Q C -0.619 175.123 176.000 -0.430 0.000 0.917 90 Q CA 0.287 55.898 55.803 -0.320 0.000 0.919 90 Q CB 1.110 29.696 28.738 -0.254 0.000 1.237 90 Q HN 0.797 nan 8.270 nan 0.000 0.434 91 H N 0.359 119.014 119.070 -0.691 0.000 2.651 91 H HA 0.468 4.933 4.556 -0.151 0.000 0.241 91 H C 0.657 175.553 175.328 -0.721 0.000 1.225 91 H CA -0.456 54.794 56.048 -1.330 0.000 0.942 91 H CB 0.484 28.969 29.762 -2.129 0.000 1.996 91 H HN 0.745 nan 8.280 nan 0.000 0.600 92 G N 0.531 109.042 108.800 -0.482 0.000 2.430 92 G HA2 0.018 3.887 3.960 -0.152 0.000 0.216 92 G HA3 0.018 3.887 3.960 -0.152 0.000 0.216 92 G C 0.302 175.076 174.900 -0.209 0.000 1.146 92 G CA 0.575 45.484 45.100 -0.319 0.000 0.793 92 G HN 0.675 nan 8.290 nan 0.000 0.537 93 E N -1.162 118.974 120.200 -0.106 0.000 2.423 93 E HA 0.510 4.769 4.350 -0.152 0.000 0.280 93 E C -1.536 175.166 176.600 0.170 0.000 1.030 93 E CA -0.859 55.559 56.400 0.031 0.000 0.812 93 E CB 0.725 30.434 29.700 0.014 0.000 1.313 93 E HN -0.075 nan 8.360 nan 0.000 0.456 94 S N 1.809 117.627 115.700 0.197 0.000 2.562 94 S HA 0.419 4.797 4.470 -0.152 0.000 0.275 94 S C -1.938 172.730 174.600 0.114 0.000 1.281 94 S CA -0.893 57.430 58.200 0.205 0.000 1.045 94 S CB 0.370 63.625 63.200 0.092 0.000 0.962 94 S HN 0.429 nan 8.310 nan 0.000 0.503 95 P HA 0.240 nan 4.420 nan 0.000 0.277 95 P C -1.021 176.430 177.300 0.252 0.000 1.240 95 P CA -0.598 62.581 63.100 0.132 0.000 0.798 95 P CB 0.424 32.169 31.700 0.075 0.000 0.979 96 W N 1.555 122.820 121.300 -0.059 0.000 2.190 96 W HA 0.309 4.872 4.660 -0.162 0.000 0.330 96 W C 0.681 177.115 176.519 -0.141 0.000 1.299 96 W CA 0.205 57.482 57.345 -0.114 0.000 1.215 96 W CB -0.114 29.256 29.460 -0.151 0.000 1.147 96 W HN 0.297 nan 8.180 nan 0.000 0.563 97 T N 0.379 114.917 114.554 -0.026 0.000 2.893 97 T HA 0.711 4.970 4.350 -0.152 0.000 0.293 97 T C -0.995 173.617 174.700 -0.147 0.000 1.027 97 T CA -0.858 61.229 62.100 -0.022 0.000 0.988 97 T CB 1.334 70.224 68.868 0.038 0.000 1.043 97 T HN 0.044 nan 8.240 nan 0.000 0.461 98 F N 0.757 120.737 119.950 0.049 0.000 2.470 98 F HA 0.683 5.173 4.527 -0.061 0.000 0.329 98 F C 1.351 177.208 175.800 0.095 0.000 1.072 98 F CA -0.448 57.589 58.000 0.061 0.000 0.989 98 F CB 1.454 40.479 39.000 0.041 0.000 1.193 98 F HN 0.987 nan 8.300 nan 0.000 0.481 99 G N 0.632 109.633 108.800 0.334 0.000 2.651 99 G HA2 0.178 4.047 3.960 -0.152 0.000 0.260 99 G HA3 0.178 4.047 3.960 -0.152 0.000 0.260 99 G C 0.518 175.619 174.900 0.334 0.000 1.216 99 G CA -0.465 44.783 45.100 0.248 0.000 0.913 99 G HN 0.682 nan 8.290 nan 0.000 0.535 100 Q N -0.140 119.795 119.800 0.226 0.000 2.436 100 Q HA 0.208 4.456 4.340 -0.152 0.000 0.209 100 Q C 0.814 176.913 176.000 0.164 0.000 0.965 100 Q CA 1.045 56.974 55.803 0.210 0.000 0.910 100 Q CB -0.305 28.512 28.738 0.132 0.000 0.980 100 Q HN 1.818 nan 8.270 nan 0.000 0.491 101 G N 0.011 108.807 108.800 -0.006 0.000 2.697 101 G HA2 -0.110 3.759 3.960 -0.152 0.000 0.686 101 G HA3 -0.110 3.759 3.960 -0.152 0.000 0.686 101 G C -0.971 173.821 174.900 -0.180 0.000 1.179 101 G CA -0.294 44.493 45.100 -0.521 0.000 0.765 101 G HN 0.171 nan 8.290 nan 0.000 0.649 102 T N 1.503 115.974 114.554 -0.138 0.000 2.890 102 T HA 0.526 4.785 4.350 -0.152 0.000 0.295 102 T C 0.086 174.815 174.700 0.048 0.000 0.993 102 T CA -0.567 61.547 62.100 0.023 0.000 0.979 102 T CB 1.566 70.501 68.868 0.110 0.000 0.967 102 T HN 0.766 nan 8.240 nan 0.000 0.441 103 K N 3.096 123.525 120.400 0.048 0.000 2.276 103 K HA 0.512 4.741 4.320 -0.152 0.000 0.285 103 K C -0.859 175.833 176.600 0.153 0.000 1.062 103 K CA -0.398 55.933 56.287 0.074 0.000 0.918 103 K CB 0.533 33.083 32.500 0.082 0.000 1.055 103 K HN 0.321 nan 8.250 nan 0.000 0.477 104 V N 5.755 125.794 119.914 0.208 0.000 2.347 104 V HA 0.257 4.286 4.120 -0.152 0.000 0.280 104 V C -0.343 175.959 176.094 0.347 0.000 1.021 104 V CA -0.663 61.784 62.300 0.244 0.000 0.847 104 V CB 1.127 33.116 31.823 0.276 0.000 0.990 104 V HN 0.823 nan 8.190 nan 0.000 0.444 105 E N 4.382 124.773 120.200 0.319 0.000 2.212 105 E HA 0.507 4.765 4.350 -0.152 0.000 0.270 105 E C -0.928 175.820 176.600 0.247 0.000 0.956 105 E CA -0.907 55.717 56.400 0.374 0.000 0.825 105 E CB 2.627 32.531 29.700 0.341 0.000 1.167 105 E HN 0.278 nan 8.360 nan 0.000 0.400 106 I N 1.517 122.200 120.570 0.189 0.000 2.396 106 I HA 0.193 4.272 4.170 -0.152 0.000 0.292 106 I C 0.523 176.676 176.117 0.060 0.000 0.999 106 I CA -0.648 60.703 61.300 0.085 0.000 1.310 106 I CB 0.538 38.540 38.000 0.004 0.000 1.404 106 I HN 0.293 nan 8.210 nan 0.000 0.496 107 K N 6.944 127.353 120.400 0.015 0.000 2.211 107 K HA 0.576 4.805 4.320 -0.152 0.000 0.275 107 K C -0.314 176.137 176.600 -0.249 0.000 1.024 107 K CA -0.524 55.754 56.287 -0.015 0.000 0.887 107 K CB 1.250 33.792 32.500 0.069 0.000 1.084 107 K HN 0.767 nan 8.250 nan 0.000 0.463 108 R N 0.368 120.472 120.500 -0.660 0.000 2.947 108 R HA 0.408 4.657 4.340 -0.152 0.000 0.253 108 R C -0.723 175.343 176.300 -0.389 0.000 1.208 108 R CA -0.980 54.804 56.100 -0.528 0.000 1.012 108 R CB 0.239 30.198 30.300 -0.570 0.000 1.267 108 R HN 0.519 nan 8.270 nan 0.000 0.473 109 T N -0.991 113.452 114.554 -0.184 0.000 2.860 109 T HA 0.253 4.512 4.350 -0.152 0.000 0.299 109 T C 0.638 175.396 174.700 0.098 0.000 1.045 109 T CA -0.807 61.282 62.100 -0.019 0.000 1.071 109 T CB 0.846 69.712 68.868 -0.004 0.000 0.985 109 T HN 0.299 nan 8.240 nan 0.000 0.537 110 V N 1.677 121.708 119.914 0.195 0.000 2.763 110 V HA 0.450 4.479 4.120 -0.152 0.000 0.306 110 V C 0.720 176.961 176.094 0.244 0.000 1.059 110 V CA 0.177 62.655 62.300 0.297 0.000 1.138 110 V CB 0.093 32.044 31.823 0.214 0.000 0.940 110 V HN 1.263 nan 8.190 nan 0.000 0.489 111 A N 4.370 127.383 122.820 0.320 0.000 2.402 111 A HA 0.812 5.041 4.320 -0.152 0.000 0.291 111 A C -0.114 177.585 177.584 0.193 0.000 1.051 111 A CA -0.174 51.993 52.037 0.216 0.000 0.716 111 A CB 1.240 20.355 19.000 0.191 0.000 1.223 111 A HN 1.314 nan 8.150 nan 0.000 0.425 112 A N 4.322 127.205 122.820 0.105 0.000 2.371 112 A HA 0.720 4.949 4.320 -0.152 0.000 0.257 112 A C -2.161 175.387 177.584 -0.060 0.000 1.089 112 A CA -1.254 50.778 52.037 -0.010 0.000 0.794 112 A CB -0.276 18.736 19.000 0.019 0.000 1.029 112 A HN 0.609 nan 8.150 nan 0.000 0.488 113 P HA 0.177 nan 4.420 nan 0.000 0.274 113 P C -0.482 176.780 177.300 -0.064 0.000 1.231 113 P CA -0.118 62.937 63.100 -0.075 0.000 0.790 113 P CB 0.881 32.372 31.700 -0.348 0.000 0.951 114 S N 0.630 116.336 115.700 0.009 0.000 2.480 114 S HA 0.385 4.764 4.470 -0.152 0.000 0.286 114 S C 0.014 174.479 174.600 -0.224 0.000 1.180 114 S CA -0.574 57.554 58.200 -0.121 0.000 1.075 114 S CB 0.658 63.867 63.200 0.015 0.000 0.996 114 S HN 0.192 nan 8.310 nan 0.000 0.487 115 V N 4.334 123.963 119.914 -0.475 0.000 2.513 115 V HA 0.648 4.677 4.120 -0.152 0.000 0.299 115 V C -0.997 174.703 176.094 -0.658 0.000 1.035 115 V CA -0.597 61.476 62.300 -0.378 0.000 0.889 115 V CB 0.941 32.609 31.823 -0.259 0.000 0.988 115 V HN 0.782 nan 8.190 nan 0.000 0.440 116 F N 3.817 123.705 119.950 -0.103 0.000 2.588 116 F HA 0.679 5.115 4.527 -0.152 0.000 0.310 116 F C -0.330 175.279 175.800 -0.318 0.000 1.082 116 F CA -0.609 57.251 58.000 -0.234 0.000 0.929 116 F CB 1.996 40.818 39.000 -0.297 0.000 1.254 116 F HN 0.325 nan 8.300 nan 0.000 0.455 117 I N 2.357 122.799 120.570 -0.213 0.000 2.569 117 I HA 0.605 4.684 4.170 -0.152 0.000 0.296 117 I C -1.766 174.154 176.117 -0.328 0.000 1.028 117 I CA -0.732 60.516 61.300 -0.087 0.000 1.082 117 I CB 1.542 39.663 38.000 0.203 0.000 1.264 117 I HN 0.478 nan 8.210 nan 0.000 0.429 118 F N 7.168 127.246 119.950 0.214 0.000 2.493 118 F HA 0.579 5.016 4.527 -0.152 0.000 0.329 118 F C -2.328 173.409 175.800 -0.105 0.000 1.126 118 F CA -2.125 55.883 58.000 0.014 0.000 0.937 118 F CB 1.351 40.361 39.000 0.018 0.000 1.146 118 F HN 0.250 nan 8.300 nan 0.000 0.442 119 P HA 0.267 nan 4.420 nan 0.000 0.277 119 P C -2.600 174.573 177.300 -0.212 0.000 1.271 119 P CA -1.469 61.338 63.100 -0.488 0.000 0.795 119 P CB 0.049 31.170 31.700 -0.965 0.000 1.101 120 P HA 0.060 nan 4.420 nan 0.000 0.272 120 P C -0.252 176.924 177.300 -0.207 0.000 1.223 120 P CA 0.019 62.938 63.100 -0.302 0.000 0.784 120 P CB 0.233 31.597 31.700 -0.560 0.000 0.923 121 S N 0.633 116.244 115.700 -0.147 0.000 2.603 121 S HA 0.131 4.510 4.470 -0.152 0.000 0.268 121 S C 0.851 175.403 174.600 -0.080 0.000 1.317 121 S CA -0.430 57.711 58.200 -0.098 0.000 1.012 121 S CB 0.482 63.633 63.200 -0.082 0.000 0.926 121 S HN 0.347 nan 8.310 nan 0.000 0.539 122 D N 0.814 121.187 120.400 -0.046 0.000 2.144 122 D HA -0.133 4.416 4.640 -0.152 0.000 0.199 122 D C 1.779 178.062 176.300 -0.028 0.000 0.984 122 D CA 1.541 55.527 54.000 -0.022 0.000 0.834 122 D CB -0.351 40.445 40.800 -0.006 0.000 0.955 122 D HN 0.907 nan 8.370 nan 0.000 0.465 123 E N 0.908 121.087 120.200 -0.035 0.000 2.058 123 E HA -0.268 3.990 4.350 -0.152 0.000 0.194 123 E C 2.050 178.625 176.600 -0.041 0.000 0.997 123 E CA 1.262 57.642 56.400 -0.034 0.000 0.801 123 E CB -0.036 29.642 29.700 -0.036 0.000 0.746 123 E HN 0.242 nan 8.360 nan 0.000 0.450 124 Q N 0.292 120.057 119.800 -0.059 0.000 2.079 124 Q HA -0.135 4.114 4.340 -0.152 0.000 0.200 124 Q C 2.275 178.239 176.000 -0.060 0.000 0.974 124 Q CA 1.261 57.024 55.803 -0.067 0.000 0.840 124 Q CB -0.089 28.592 28.738 -0.096 0.000 0.898 124 Q HN 0.422 nan 8.270 nan 0.000 0.430 125 L N 0.688 121.874 121.223 -0.062 0.000 2.549 125 L HA -0.137 4.112 4.340 -0.152 0.000 0.230 125 L C 2.017 178.885 176.870 -0.005 0.000 1.162 125 L CA 0.748 55.569 54.840 -0.033 0.000 0.834 125 L CB -0.259 41.795 42.059 -0.009 0.000 0.947 125 L HN 0.174 nan 8.230 nan 0.000 0.452 126 K N -0.563 119.830 120.400 -0.011 0.000 2.365 126 K HA 0.002 4.231 4.320 -0.152 0.000 0.199 126 K C 0.965 177.563 176.600 -0.003 0.000 1.045 126 K CA 0.326 56.611 56.287 -0.003 0.000 0.962 126 K CB 0.161 32.656 32.500 -0.007 0.000 0.759 126 K HN 0.272 nan 8.250 nan 0.000 0.469 127 S N -1.097 114.597 115.700 -0.010 0.000 2.677 127 S HA 0.284 4.662 4.470 -0.152 0.000 0.290 127 S C 1.187 175.785 174.600 -0.003 0.000 1.124 127 S CA -0.601 57.594 58.200 -0.008 0.000 1.017 127 S CB 1.188 64.378 63.200 -0.016 0.000 1.215 127 S HN 0.275 nan 8.310 nan 0.000 0.524 128 G N 0.106 108.905 108.800 -0.003 0.000 2.985 128 G HA2 0.307 4.176 3.960 -0.152 0.000 0.209 128 G HA3 0.307 4.176 3.960 -0.152 0.000 0.209 128 G C -0.035 174.866 174.900 0.002 0.000 1.165 128 G CA 0.173 45.276 45.100 0.005 0.000 0.776 128 G HN 0.505 nan 8.290 nan 0.000 0.541 129 T N -0.113 114.430 114.554 -0.017 0.000 2.916 129 T HA 0.703 4.962 4.350 -0.152 0.000 0.292 129 T C -0.729 173.925 174.700 -0.077 0.000 1.055 129 T CA -0.230 61.849 62.100 -0.034 0.000 1.009 129 T CB 2.190 71.034 68.868 -0.040 0.000 1.118 129 T HN 0.265 nan 8.240 nan 0.000 0.497 130 A N 1.386 124.140 122.820 -0.110 0.000 2.374 130 A HA 0.774 5.003 4.320 -0.152 0.000 0.305 130 A C -0.531 176.923 177.584 -0.217 0.000 1.053 130 A CA -0.705 51.188 52.037 -0.239 0.000 0.726 130 A CB 1.363 20.149 19.000 -0.358 0.000 1.229 130 A HN 0.645 nan 8.150 nan 0.000 0.431 131 S N 0.606 116.169 115.700 -0.228 0.000 2.473 131 S HA 0.644 5.023 4.470 -0.152 0.000 0.307 131 S C -0.544 173.952 174.600 -0.173 0.000 1.094 131 S CA -0.502 57.594 58.200 -0.173 0.000 1.070 131 S CB 1.569 64.703 63.200 -0.111 0.000 1.019 131 S HN 0.676 nan 8.310 nan 0.000 0.480 132 V N 3.387 123.201 119.914 -0.167 0.000 2.495 132 V HA 0.595 4.623 4.120 -0.152 0.000 0.298 132 V C -0.440 175.720 176.094 0.110 0.000 1.031 132 V CA -0.658 61.628 62.300 -0.023 0.000 0.871 132 V CB 1.681 33.461 31.823 -0.071 0.000 0.988 132 V HN 0.666 nan 8.190 nan 0.000 0.432 133 V N 3.365 123.514 119.914 0.392 0.000 2.604 133 V HA 0.509 4.538 4.120 -0.152 0.000 0.305 133 V C -0.403 176.113 176.094 0.702 0.000 1.043 133 V CA -0.514 62.099 62.300 0.522 0.000 0.888 133 V CB 1.964 34.003 31.823 0.360 0.000 0.995 133 V HN 1.029 nan 8.190 nan 0.000 0.429 134 c N 6.397 125.369 118.600 0.620 0.000 2.408 134 c HA 0.809 5.288 4.570 -0.152 0.000 0.321 134 c C -0.731 173.537 174.090 0.298 0.000 1.245 134 c CA -0.605 55.917 56.329 0.323 0.000 1.523 134 c CB 0.591 43.045 42.510 -0.094 0.000 2.178 134 c HN 0.862 nan 8.230 nan 0.000 0.488 135 L N 6.508 127.919 121.223 0.312 0.000 2.313 135 L HA 0.776 5.025 4.340 -0.152 0.000 0.283 135 L C -1.252 175.782 176.870 0.274 0.000 1.013 135 L CA -0.120 54.924 54.840 0.340 0.000 0.816 135 L CB 1.324 43.664 42.059 0.468 0.000 1.236 135 L HN 0.618 nan 8.230 nan 0.000 0.419 136 L N 5.247 126.613 121.223 0.239 0.000 2.294 136 L HA 0.518 4.766 4.340 -0.152 0.000 0.283 136 L C -0.450 176.666 176.870 0.411 0.000 1.015 136 L CA -0.043 54.907 54.840 0.184 0.000 0.831 136 L CB 1.109 43.157 42.059 -0.019 0.000 1.217 136 L HN 0.647 nan 8.230 nan 0.000 0.420 137 N N 2.503 121.431 118.700 0.379 0.000 2.362 137 N HA 0.393 5.041 4.740 -0.152 0.000 0.298 137 N C -0.679 175.012 175.510 0.302 0.000 1.048 137 N CA -0.348 52.913 53.050 0.351 0.000 0.858 137 N CB 0.877 39.578 38.487 0.357 0.000 1.218 137 N HN 0.387 nan 8.380 nan 0.000 0.488 138 N N 1.667 120.457 118.700 0.149 0.000 2.642 138 N HA -0.225 4.423 4.740 -0.152 0.000 0.269 138 N C -1.419 174.153 175.510 0.103 0.000 1.073 138 N CA 1.008 54.080 53.050 0.036 0.000 0.748 138 N CB -1.400 37.120 38.487 0.055 0.000 0.894 138 N HN 0.476 nan 8.380 nan 0.000 0.548 139 F N -1.339 118.647 119.950 0.059 0.000 2.618 139 F HA 0.853 5.289 4.527 -0.151 0.000 0.332 139 F C -0.464 175.478 175.800 0.237 0.000 1.061 139 F CA -1.426 56.587 58.000 0.022 0.000 0.974 139 F CB 1.427 40.268 39.000 -0.265 0.000 1.310 139 F HN 0.045 nan 8.300 nan 0.000 0.491 140 Y N 1.637 122.175 120.300 0.397 0.000 2.480 140 Y HA 0.506 4.964 4.550 -0.154 0.000 0.329 140 Y C -2.991 173.204 175.900 0.492 0.000 1.127 140 Y CA -2.281 56.061 58.100 0.403 0.000 1.037 140 Y CB 2.401 40.988 38.460 0.211 0.000 1.320 140 Y HN 0.534 nan 8.280 nan 0.000 0.446 141 P HA 0.152 nan 4.420 nan 0.000 0.275 141 P C 0.114 177.301 177.300 -0.189 0.000 1.266 141 P CA -0.040 62.539 63.100 -0.869 0.000 0.793 141 P CB 1.113 32.461 31.700 -0.587 0.000 1.074 142 R N -0.254 119.964 120.500 -0.469 0.000 2.159 142 R HA -0.124 4.125 4.340 -0.152 0.000 0.237 142 R C 0.117 176.411 176.300 -0.010 0.000 1.131 142 R CA 1.157 56.967 56.100 -0.483 0.000 0.982 142 R CB -0.251 29.472 30.300 -0.961 0.000 0.868 142 R HN 0.518 nan 8.270 nan 0.000 0.453 143 E N 0.100 120.259 120.200 -0.068 0.000 2.366 143 E HA 0.299 4.557 4.350 -0.152 0.000 0.266 143 E C -0.896 175.708 176.600 0.006 0.000 1.015 143 E CA 0.373 56.746 56.400 -0.046 0.000 0.906 143 E CB 1.487 31.120 29.700 -0.113 0.000 0.979 143 E HN 0.358 nan 8.360 nan 0.000 0.443 144 A N 3.109 125.924 122.820 -0.008 0.000 2.604 144 A HA 0.637 4.866 4.320 -0.152 0.000 0.295 144 A C -1.265 176.273 177.584 -0.077 0.000 1.067 144 A CA -0.915 51.085 52.037 -0.061 0.000 0.683 144 A CB 1.567 20.405 19.000 -0.270 0.000 1.281 144 A HN 0.437 nan 8.150 nan 0.000 0.407 145 K N 1.155 121.498 120.400 -0.094 0.000 2.378 145 K HA 0.734 4.963 4.320 -0.152 0.000 0.252 145 K C -1.821 174.712 176.600 -0.111 0.000 0.931 145 K CA -0.460 55.780 56.287 -0.079 0.000 0.794 145 K CB 2.042 34.503 32.500 -0.065 0.000 1.181 145 K HN 0.533 nan 8.250 nan 0.000 0.425 146 V N 3.844 123.696 119.914 -0.102 0.000 2.588 146 V HA 0.397 4.426 4.120 -0.152 0.000 0.304 146 V C -0.907 175.100 176.094 -0.145 0.000 1.042 146 V CA -0.872 61.326 62.300 -0.170 0.000 0.877 146 V CB 1.776 33.492 31.823 -0.177 0.000 0.996 146 V HN 0.756 nan 8.190 nan 0.000 0.425 147 Q N 2.276 121.955 119.800 -0.202 0.000 2.372 147 Q HA 0.447 4.696 4.340 -0.152 0.000 0.273 147 Q C -1.572 174.332 176.000 -0.161 0.000 1.078 147 Q CA -0.372 55.376 55.803 -0.092 0.000 0.806 147 Q CB 3.100 31.809 28.738 -0.048 0.000 1.332 147 Q HN 0.753 nan 8.270 nan 0.000 0.435 148 W N 1.592 122.894 121.300 0.004 0.000 2.512 148 W HA 0.454 5.022 4.660 -0.154 0.000 0.335 148 W C 0.184 176.691 176.519 -0.021 0.000 1.088 148 W CA -0.394 56.956 57.345 0.010 0.000 1.236 148 W CB 1.367 30.848 29.460 0.035 0.000 1.307 148 W HN 0.184 nan 8.180 nan 0.000 0.567 149 K N 1.989 122.541 120.400 0.254 0.000 2.443 149 K HA 0.619 4.848 4.320 -0.152 0.000 0.252 149 K C -1.491 175.112 176.600 0.004 0.000 0.933 149 K CA -0.977 55.356 56.287 0.076 0.000 0.792 149 K CB 2.486 34.986 32.500 -0.001 0.000 1.185 149 K HN 0.139 nan 8.250 nan 0.000 0.425 150 V N 2.883 122.720 119.914 -0.129 0.000 2.444 150 V HA 0.132 4.161 4.120 -0.152 0.000 0.294 150 V C -0.458 175.428 176.094 -0.346 0.000 1.022 150 V CA -0.659 61.419 62.300 -0.369 0.000 0.850 150 V CB 1.440 33.013 31.823 -0.416 0.000 0.992 150 V HN 0.867 nan 8.190 nan 0.000 0.426 151 D N 4.172 124.355 120.400 -0.361 0.000 2.708 151 D HA -0.204 4.345 4.640 -0.152 0.000 0.236 151 D C 0.977 177.197 176.300 -0.133 0.000 1.146 151 D CA 1.352 55.231 54.000 -0.201 0.000 0.662 151 D CB -0.930 39.812 40.800 -0.097 0.000 1.059 151 D HN 0.895 nan 8.370 nan 0.000 0.428 152 N N -2.206 116.415 118.700 -0.132 0.000 2.778 152 N HA -0.255 4.394 4.740 -0.152 0.000 0.249 152 N C -0.500 174.969 175.510 -0.067 0.000 1.069 152 N CA 1.382 54.381 53.050 -0.085 0.000 0.831 152 N CB -0.881 37.567 38.487 -0.066 0.000 1.142 152 N HN 0.615 nan 8.380 nan 0.000 0.573 153 A N 0.506 123.278 122.820 -0.080 0.000 2.271 153 A HA 0.612 4.840 4.320 -0.152 0.000 0.317 153 A C 0.425 177.988 177.584 -0.036 0.000 1.245 153 A CA -0.576 51.427 52.037 -0.058 0.000 0.857 153 A CB 0.588 19.546 19.000 -0.070 0.000 1.175 153 A HN 0.269 nan 8.150 nan 0.000 0.512 154 L N 2.640 123.855 121.223 -0.014 0.000 2.525 154 L HA 0.028 4.277 4.340 -0.152 0.000 0.278 154 L C 0.403 177.288 176.870 0.025 0.000 1.218 154 L CA 0.094 54.943 54.840 0.014 0.000 0.878 154 L CB 0.293 42.358 42.059 0.009 0.000 1.127 154 L HN 0.662 nan 8.230 nan 0.000 0.492 155 Q N 2.278 122.119 119.800 0.068 0.000 2.226 155 Q HA 0.540 4.789 4.340 -0.152 0.000 0.256 155 Q C -0.929 175.114 176.000 0.071 0.000 0.962 155 Q CA -0.430 55.412 55.803 0.064 0.000 0.887 155 Q CB 2.263 31.060 28.738 0.098 0.000 1.282 155 Q HN 0.579 nan 8.270 nan 0.000 0.449 156 S N -0.746 114.980 115.700 0.044 0.000 2.547 156 S HA 0.592 4.971 4.470 -0.152 0.000 0.281 156 S C 0.379 174.998 174.600 0.031 0.000 1.118 156 S CA -0.069 58.157 58.200 0.043 0.000 0.947 156 S CB 1.753 64.971 63.200 0.029 0.000 1.053 156 S HN 0.869 nan 8.310 nan 0.000 0.482 157 G N 2.455 111.277 108.800 0.037 0.000 2.168 157 G HA2 -0.282 3.586 3.960 -0.152 0.000 0.263 157 G HA3 -0.282 3.586 3.960 -0.152 0.000 0.263 157 G C 0.137 175.046 174.900 0.014 0.000 0.977 157 G CA 0.580 45.695 45.100 0.026 0.000 0.659 157 G HN 0.820 nan 8.290 nan 0.000 0.533 158 N N -0.136 118.567 118.700 0.004 0.000 2.282 158 N HA 0.343 4.992 4.740 -0.152 0.000 0.240 158 N C 0.293 175.764 175.510 -0.065 0.000 1.182 158 N CA 0.576 53.608 53.050 -0.031 0.000 0.874 158 N CB 0.274 38.733 38.487 -0.047 0.000 1.126 158 N HN 0.868 nan 8.380 nan 0.000 0.516 159 S N -0.966 114.729 115.700 -0.008 0.000 2.599 159 S HA 0.653 5.032 4.470 -0.152 0.000 0.287 159 S C -0.892 173.752 174.600 0.074 0.000 1.105 159 S CA -0.711 57.496 58.200 0.013 0.000 0.899 159 S CB 2.469 65.744 63.200 0.125 0.000 1.100 159 S HN 0.124 nan 8.310 nan 0.000 0.482 160 Q N 0.331 120.188 119.800 0.095 0.000 2.379 160 Q HA 0.515 4.764 4.340 -0.152 0.000 0.278 160 Q C -1.429 174.650 176.000 0.132 0.000 1.068 160 Q CA -0.690 55.170 55.803 0.094 0.000 0.816 160 Q CB 2.711 31.484 28.738 0.059 0.000 1.387 160 Q HN 0.906 nan 8.270 nan 0.000 0.413 161 E N -0.189 120.083 120.200 0.120 0.000 2.416 161 E HA 0.777 5.036 4.350 -0.152 0.000 0.273 161 E C -1.281 175.384 176.600 0.107 0.000 0.935 161 E CA -0.866 55.614 56.400 0.133 0.000 0.784 161 E CB 2.201 31.985 29.700 0.141 0.000 1.301 161 E HN 0.482 nan 8.360 nan 0.000 0.454 162 S N 0.243 116.013 115.700 0.116 0.000 2.556 162 S HA 0.618 4.996 4.470 -0.152 0.000 0.271 162 S C -1.270 173.403 174.600 0.122 0.000 1.135 162 S CA -0.721 57.541 58.200 0.103 0.000 0.858 162 S CB 1.688 64.939 63.200 0.085 0.000 1.114 162 S HN 0.431 nan 8.310 nan 0.000 0.468 163 V N 2.477 122.461 119.914 0.116 0.000 2.680 163 V HA 0.672 4.701 4.120 -0.152 0.000 0.309 163 V C 0.695 176.864 176.094 0.125 0.000 1.052 163 V CA -0.424 61.957 62.300 0.135 0.000 0.908 163 V CB 1.876 33.772 31.823 0.123 0.000 1.001 163 V HN 1.167 nan 8.190 nan 0.000 0.431 164 T N 0.781 115.407 114.554 0.120 0.000 2.828 164 T HA 0.376 4.635 4.350 -0.152 0.000 0.290 164 T C -0.002 174.775 174.700 0.128 0.000 1.019 164 T CA -0.656 61.500 62.100 0.093 0.000 1.031 164 T CB 0.877 69.768 68.868 0.039 0.000 1.001 164 T HN 0.594 nan 8.240 nan 0.000 0.531 165 E N 0.889 121.149 120.200 0.100 0.000 2.392 165 E HA 0.069 4.328 4.350 -0.152 0.000 0.259 165 E C 0.293 176.756 176.600 -0.228 0.000 1.108 165 E CA -0.265 56.199 56.400 0.107 0.000 0.916 165 E CB 0.556 30.414 29.700 0.264 0.000 0.989 165 E HN 0.753 nan 8.360 nan 0.000 0.432 166 Q N 1.589 120.966 119.800 -0.706 0.000 2.304 166 Q HA -0.116 4.133 4.340 -0.152 0.000 0.301 166 Q C -0.092 175.408 176.000 -0.833 0.000 1.063 166 Q CA 0.323 55.383 55.803 -1.238 0.000 0.947 166 Q CB 0.515 28.330 28.738 -1.537 0.000 1.201 166 Q HN 0.348 nan 8.270 nan 0.000 0.389 167 D N 1.624 121.674 120.400 -0.584 0.000 2.425 167 D HA -0.049 4.500 4.640 -0.152 0.000 0.247 167 D C 0.593 176.768 176.300 -0.208 0.000 1.147 167 D CA 0.413 54.236 54.000 -0.296 0.000 0.879 167 D CB 0.977 41.639 40.800 -0.229 0.000 1.179 167 D HN 0.718 nan 8.370 nan 0.000 0.456 168 S N 3.302 118.966 115.700 -0.060 0.000 2.515 168 S HA -0.074 4.305 4.470 -0.152 0.000 0.231 168 S C 1.263 175.866 174.600 0.005 0.000 0.987 168 S CA 0.619 58.838 58.200 0.033 0.000 0.936 168 S CB 0.233 63.495 63.200 0.104 0.000 0.766 168 S HN 0.495 nan 8.310 nan 0.000 0.528 169 K N 0.958 121.339 120.400 -0.032 0.000 2.240 169 K HA 0.094 4.323 4.320 -0.152 0.000 0.202 169 K C 0.900 177.470 176.600 -0.051 0.000 1.053 169 K CA 1.013 57.284 56.287 -0.027 0.000 0.973 169 K CB 0.033 32.522 32.500 -0.019 0.000 0.924 169 K HN 0.520 nan 8.250 nan 0.000 0.477 170 D N -0.739 119.613 120.400 -0.079 0.000 2.431 170 D HA 0.067 4.616 4.640 -0.152 0.000 0.213 170 D C -0.241 175.973 176.300 -0.144 0.000 1.130 170 D CA -0.089 53.856 54.000 -0.091 0.000 0.834 170 D CB 0.568 41.327 40.800 -0.067 0.000 0.985 170 D HN -0.111 nan 8.370 nan 0.000 0.504 171 S N -0.778 114.806 115.700 -0.193 0.000 3.521 171 S HA -0.200 4.179 4.470 -0.152 0.000 0.328 171 S C 0.623 175.027 174.600 -0.327 0.000 1.165 171 S CA 1.139 59.169 58.200 -0.283 0.000 0.941 171 S CB -2.694 60.366 63.200 -0.233 0.000 0.951 171 S HN 0.830 nan 8.310 nan 0.000 0.539 172 T N -1.564 112.800 114.554 -0.317 0.000 2.923 172 T HA 0.766 5.025 4.350 -0.152 0.000 0.281 172 T C -0.294 174.041 174.700 -0.608 0.000 0.995 172 T CA -0.663 61.270 62.100 -0.279 0.000 0.985 172 T CB 1.009 69.791 68.868 -0.144 0.000 1.114 172 T HN 0.177 nan 8.240 nan 0.000 0.548 173 Y N -0.972 119.051 120.300 -0.462 0.000 2.598 173 Y HA 0.674 5.131 4.550 -0.155 0.000 0.340 173 Y C 0.405 175.827 175.900 -0.797 0.000 1.038 173 Y CA -0.912 56.829 58.100 -0.599 0.000 1.100 173 Y CB 2.631 40.675 38.460 -0.694 0.000 1.281 173 Y HN 0.753 nan 8.280 nan 0.000 0.488 174 S N 1.593 117.159 115.700 -0.223 0.000 2.599 174 S HA 0.742 5.121 4.470 -0.152 0.000 0.287 174 S C -1.755 172.981 174.600 0.227 0.000 1.105 174 S CA -0.791 57.427 58.200 0.030 0.000 0.899 174 S CB 1.943 65.189 63.200 0.076 0.000 1.100 174 S HN 0.574 nan 8.310 nan 0.000 0.482 175 L N 1.348 122.812 121.223 0.403 0.000 2.422 175 L HA 0.807 5.056 4.340 -0.152 0.000 0.264 175 L C -0.994 176.022 176.870 0.244 0.000 0.984 175 L CA -0.176 54.855 54.840 0.318 0.000 0.819 175 L CB 2.126 44.413 42.059 0.381 0.000 1.330 175 L HN 0.669 nan 8.230 nan 0.000 0.410 176 S N 2.202 118.021 115.700 0.199 0.000 2.502 176 S HA 0.677 5.056 4.470 -0.152 0.000 0.304 176 S C -1.122 173.604 174.600 0.210 0.000 1.097 176 S CA -0.376 57.946 58.200 0.202 0.000 1.045 176 S CB 1.674 64.972 63.200 0.164 0.000 1.019 176 S HN 0.686 nan 8.310 nan 0.000 0.481 177 S N 2.949 118.813 115.700 0.275 0.000 2.502 177 S HA 0.716 5.095 4.470 -0.152 0.000 0.304 177 S C -1.013 173.875 174.600 0.480 0.000 1.097 177 S CA -0.377 58.039 58.200 0.361 0.000 1.045 177 S CB 1.329 64.767 63.200 0.396 0.000 1.019 177 S HN 0.731 nan 8.310 nan 0.000 0.481 178 T N 4.835 119.577 114.554 0.313 0.000 2.809 178 T HA 0.456 4.715 4.350 -0.152 0.000 0.284 178 T C -0.883 173.751 174.700 -0.109 0.000 0.992 178 T CA -0.390 61.790 62.100 0.133 0.000 0.957 178 T CB 1.043 69.947 68.868 0.060 0.000 0.942 178 T HN 0.563 nan 8.240 nan 0.000 0.439 179 L N 3.810 124.728 121.223 -0.509 0.000 2.275 179 L HA 0.635 4.884 4.340 -0.152 0.000 0.288 179 L C -0.251 176.390 176.870 -0.380 0.000 1.046 179 L CA 0.250 54.636 54.840 -0.756 0.000 0.805 179 L CB 1.210 42.335 42.059 -1.556 0.000 1.193 179 L HN 0.552 nan 8.230 nan 0.000 0.426 180 T N 6.524 120.940 114.554 -0.231 0.000 2.779 180 T HA 0.698 4.957 4.350 -0.152 0.000 0.280 180 T C -0.454 174.193 174.700 -0.088 0.000 0.987 180 T CA -0.321 61.698 62.100 -0.136 0.000 0.966 180 T CB 0.840 69.656 68.868 -0.085 0.000 0.933 180 T HN 0.479 nan 8.240 nan 0.000 0.442 181 L N 1.561 122.753 121.223 -0.051 0.000 2.341 181 L HA 0.654 4.902 4.340 -0.152 0.000 0.254 181 L C 0.485 177.374 176.870 0.032 0.000 1.040 181 L CA -1.331 53.520 54.840 0.019 0.000 0.837 181 L CB 2.098 44.220 42.059 0.105 0.000 1.425 181 L HN 0.663 nan 8.230 nan 0.000 0.414 182 S N -0.742 114.995 115.700 0.063 0.000 2.603 182 S HA 0.146 4.525 4.470 -0.152 0.000 0.268 182 S C 0.736 175.395 174.600 0.098 0.000 1.317 182 S CA -0.422 57.813 58.200 0.058 0.000 1.012 182 S CB 1.355 64.590 63.200 0.058 0.000 0.926 182 S HN 0.772 nan 8.310 nan 0.000 0.539 183 K N 0.997 121.442 120.400 0.075 0.000 2.147 183 K HA -0.108 4.121 4.320 -0.152 0.000 0.205 183 K C 2.119 178.809 176.600 0.151 0.000 1.049 183 K CA 1.231 57.584 56.287 0.111 0.000 0.936 183 K CB -0.811 31.728 32.500 0.065 0.000 0.722 183 K HN 0.774 nan 8.250 nan 0.000 0.446 184 A N 1.574 124.457 122.820 0.104 0.000 1.877 184 A HA -0.186 4.043 4.320 -0.152 0.000 0.216 184 A C 1.686 179.335 177.584 0.109 0.000 1.186 184 A CA 1.961 54.050 52.037 0.087 0.000 0.620 184 A CB -0.568 18.466 19.000 0.057 0.000 0.822 184 A HN 0.374 nan 8.150 nan 0.000 0.443 185 D N -1.766 118.723 120.400 0.148 0.000 2.117 185 D HA -0.145 4.404 4.640 -0.152 0.000 0.197 185 D C 1.677 178.172 176.300 0.324 0.000 0.987 185 D CA 1.472 55.604 54.000 0.219 0.000 0.829 185 D CB -0.445 40.491 40.800 0.227 0.000 0.961 185 D HN 0.581 nan 8.370 nan 0.000 0.460 186 Y N 1.938 122.356 120.300 0.197 0.000 2.181 186 Y HA -0.180 4.280 4.550 -0.151 0.000 0.288 186 Y C 1.919 177.955 175.900 0.226 0.000 1.146 186 Y CA 1.446 59.686 58.100 0.233 0.000 1.164 186 Y CB 0.058 38.556 38.460 0.063 0.000 0.982 186 Y HN -0.140 nan 8.280 nan 0.000 0.515 187 E N 0.362 120.607 120.200 0.074 0.000 2.338 187 E HA -0.135 4.124 4.350 -0.152 0.000 0.197 187 E C 1.887 178.446 176.600 -0.069 0.000 1.007 187 E CA 0.878 57.264 56.400 -0.024 0.000 0.849 187 E CB -0.081 29.658 29.700 0.065 0.000 0.774 187 E HN 0.584 nan 8.360 nan 0.000 0.506 188 K N -0.306 120.045 120.400 -0.081 0.000 2.098 188 K HA 0.003 4.232 4.320 -0.152 0.000 0.203 188 K C 1.046 177.441 176.600 -0.342 0.000 1.051 188 K CA 0.557 56.707 56.287 -0.228 0.000 0.957 188 K CB 0.115 32.425 32.500 -0.315 0.000 0.738 188 K HN 0.192 nan 8.250 nan 0.000 0.447 189 H N -0.250 118.794 119.070 -0.044 0.000 2.509 189 H HA 0.093 4.558 4.556 -0.152 0.000 0.359 189 H C 0.798 176.058 175.328 -0.113 0.000 1.253 189 H CA 0.255 56.238 56.048 -0.108 0.000 1.373 189 H CB 1.754 31.405 29.762 -0.185 0.000 1.555 189 H HN -0.128 nan 8.280 nan 0.000 0.586 190 K N 0.179 120.540 120.400 -0.064 0.000 2.353 190 K HA 0.152 4.381 4.320 -0.152 0.000 0.206 190 K C -0.307 176.211 176.600 -0.137 0.000 1.191 190 K CA 0.249 56.506 56.287 -0.050 0.000 0.897 190 K CB 0.368 32.843 32.500 -0.043 0.000 1.283 190 K HN 0.275 nan 8.250 nan 0.000 0.477 191 V N 2.815 122.537 119.914 -0.319 0.000 2.432 191 V HA 0.316 4.345 4.120 -0.152 0.000 0.275 191 V C -1.018 174.681 176.094 -0.659 0.000 1.043 191 V CA -0.538 61.559 62.300 -0.337 0.000 0.925 191 V CB 0.533 32.233 31.823 -0.205 0.000 0.985 191 V HN 0.119 nan 8.190 nan 0.000 0.466 192 Y N 2.785 122.833 120.300 -0.421 0.000 2.350 192 Y HA 0.771 5.230 4.550 -0.152 0.000 0.338 192 Y C 0.249 176.007 175.900 -0.236 0.000 0.961 192 Y CA -0.446 57.428 58.100 -0.378 0.000 1.100 192 Y CB 2.187 40.202 38.460 -0.742 0.000 1.179 192 Y HN 0.787 nan 8.280 nan 0.000 0.454 193 A N 1.696 124.590 122.820 0.123 0.000 2.549 193 A HA 0.803 5.032 4.320 -0.152 0.000 0.297 193 A C -1.190 176.391 177.584 -0.005 0.000 1.061 193 A CA -0.805 51.271 52.037 0.065 0.000 0.690 193 A CB 0.617 19.601 19.000 -0.027 0.000 1.287 193 A HN 0.955 nan 8.150 nan 0.000 0.402 194 c N 0.349 118.802 118.600 -0.244 0.000 2.455 194 c HA 0.872 5.351 4.570 -0.152 0.000 0.320 194 c C -0.385 173.501 174.090 -0.340 0.000 1.226 194 c CA -0.652 55.327 56.329 -0.583 0.000 1.569 194 c CB 0.486 42.361 42.510 -1.059 0.000 2.200 194 c HN 1.017 nan 8.230 nan 0.000 0.491 195 E N 2.050 122.067 120.200 -0.305 0.000 2.158 195 E HA 0.682 4.941 4.350 -0.152 0.000 0.271 195 E C -1.352 175.124 176.600 -0.207 0.000 0.911 195 E CA -0.479 55.800 56.400 -0.201 0.000 0.767 195 E CB 1.690 31.308 29.700 -0.137 0.000 1.120 195 E HN 0.714 nan 8.360 nan 0.000 0.405 196 V N 3.752 123.558 119.914 -0.180 0.000 2.495 196 V HA 0.416 4.445 4.120 -0.152 0.000 0.298 196 V C -0.296 175.723 176.094 -0.125 0.000 1.031 196 V CA -0.639 61.558 62.300 -0.173 0.000 0.871 196 V CB 1.991 33.692 31.823 -0.204 0.000 0.988 196 V HN 0.769 nan 8.190 nan 0.000 0.432 197 T N 4.493 118.984 114.554 -0.106 0.000 2.829 197 T HA 0.615 4.874 4.350 -0.152 0.000 0.280 197 T C -0.941 173.741 174.700 -0.029 0.000 0.999 197 T CA -0.354 61.706 62.100 -0.067 0.000 0.983 197 T CB 0.826 69.653 68.868 -0.068 0.000 0.968 197 T HN 0.798 nan 8.240 nan 0.000 0.446 198 H N 1.348 120.339 119.070 -0.132 0.000 3.068 198 H HA 0.196 4.661 4.556 -0.153 0.000 0.342 198 H C 0.416 175.700 175.328 -0.073 0.000 1.284 198 H CA -0.437 55.531 56.048 -0.132 0.000 1.181 198 H CB 1.940 31.586 29.762 -0.192 0.000 1.898 198 H HN 0.656 nan 8.280 nan 0.000 0.540 199 Q N 2.005 121.483 119.800 -0.537 0.000 2.197 199 Q HA -0.095 4.154 4.340 -0.152 0.000 0.207 199 Q C 1.402 177.387 176.000 -0.024 0.000 0.984 199 Q CA 1.920 57.562 55.803 -0.268 0.000 0.869 199 Q CB -0.134 28.398 28.738 -0.342 0.000 0.906 199 Q HN 0.773 nan 8.270 nan 0.000 0.426 200 G N -0.474 108.466 108.800 0.233 0.000 2.985 200 G HA2 0.155 4.024 3.960 -0.152 0.000 0.209 200 G HA3 0.155 4.024 3.960 -0.152 0.000 0.209 200 G C 0.174 175.155 174.900 0.136 0.000 1.165 200 G CA -0.200 45.042 45.100 0.237 0.000 0.776 200 G HN 0.113 nan 8.290 nan 0.000 0.541 201 L N 1.294 122.580 121.223 0.104 0.000 2.313 201 L HA 0.236 4.485 4.340 -0.152 0.000 0.283 201 L C 1.677 178.552 176.870 0.009 0.000 1.013 201 L CA -0.562 54.299 54.840 0.036 0.000 0.816 201 L CB 2.053 44.122 42.059 0.016 0.000 1.236 201 L HN 0.187 nan 8.230 nan 0.000 0.419 202 S N 0.921 116.621 115.700 -0.000 0.000 2.402 202 S HA -0.029 4.350 4.470 -0.152 0.000 0.229 202 S C 0.725 175.314 174.600 -0.018 0.000 1.021 202 S CA 0.607 58.802 58.200 -0.008 0.000 0.974 202 S CB -0.037 63.158 63.200 -0.008 0.000 0.800 202 S HN 0.698 nan 8.310 nan 0.000 0.484 203 S N 0.354 116.041 115.700 -0.023 0.000 2.588 203 S HA 0.726 5.105 4.470 -0.152 0.000 0.275 203 S C -3.440 171.137 174.600 -0.040 0.000 1.130 203 S CA -1.714 56.468 58.200 -0.031 0.000 0.855 203 S CB 0.961 64.143 63.200 -0.029 0.000 1.116 203 S HN 0.063 nan 8.310 nan 0.000 0.472 204 P HA 0.276 nan 4.420 nan 0.000 0.267 204 P C -1.122 176.135 177.300 -0.072 0.000 1.200 204 P CA -0.339 62.723 63.100 -0.064 0.000 0.772 204 P CB 0.381 32.041 31.700 -0.066 0.000 0.855 205 V N 3.383 123.242 119.914 -0.092 0.000 2.459 205 V HA 0.364 4.392 4.120 -0.152 0.000 0.295 205 V C 0.114 176.136 176.094 -0.120 0.000 1.029 205 V CA -0.099 62.140 62.300 -0.102 0.000 0.874 205 V CB 1.859 33.611 31.823 -0.119 0.000 0.985 205 V HN 0.528 nan 8.190 nan 0.000 0.438 206 T N 5.530 120.020 114.554 -0.106 0.000 2.807 206 T HA 0.530 4.789 4.350 -0.152 0.000 0.279 206 T C -0.558 174.083 174.700 -0.099 0.000 0.993 206 T CA -0.831 61.204 62.100 -0.110 0.000 0.970 206 T CB 1.296 70.112 68.868 -0.086 0.000 0.950 206 T HN 0.383 nan 8.240 nan 0.000 0.441 207 K N 2.281 122.618 120.400 -0.104 0.000 2.270 207 K HA 0.791 5.020 4.320 -0.152 0.000 0.255 207 K C -0.361 176.237 176.600 -0.004 0.000 0.936 207 K CA -0.703 55.545 56.287 -0.065 0.000 0.809 207 K CB 2.103 34.545 32.500 -0.096 0.000 1.131 207 K HN 0.839 nan 8.250 nan 0.000 0.427 208 S N 0.952 116.685 115.700 0.055 0.000 2.625 208 S HA 0.831 5.210 4.470 -0.152 0.000 0.271 208 S C -1.025 173.701 174.600 0.209 0.000 1.161 208 S CA -0.942 57.310 58.200 0.086 0.000 0.820 208 S CB 1.219 64.418 63.200 -0.002 0.000 1.137 208 S HN 0.499 nan 8.310 nan 0.000 0.470 209 F N -0.926 119.115 119.950 0.152 0.000 2.645 209 F HA 0.743 5.179 4.527 -0.152 0.000 0.310 209 F C -1.448 174.469 175.800 0.196 0.000 1.102 209 F CA -1.043 57.046 58.000 0.148 0.000 0.952 209 F CB 1.103 40.194 39.000 0.150 0.000 1.326 209 F HN 0.514 nan 8.300 nan 0.000 0.456 210 N N 1.967 120.863 118.700 0.327 0.000 2.408 210 N HA 0.286 4.935 4.740 -0.152 0.000 0.280 210 N C -0.933 174.814 175.510 0.394 0.000 1.002 210 N CA -0.698 52.485 53.050 0.221 0.000 0.907 210 N CB 2.261 40.826 38.487 0.130 0.000 1.161 210 N HN 0.776 nan 8.380 nan 0.000 0.488 211 R N 0.830 121.554 120.500 0.373 0.000 2.640 211 R HA 0.175 4.424 4.340 -0.152 0.000 0.270 211 R C 1.091 177.510 176.300 0.198 0.000 1.024 211 R CA 1.506 57.808 56.100 0.336 0.000 1.085 211 R CB -0.014 30.349 30.300 0.104 0.000 0.963 211 R HN 0.804 nan 8.270 nan 0.000 0.426 212 G N 2.670 111.576 108.800 0.176 0.000 2.812 212 G HA2 -0.314 3.555 3.960 -0.152 0.000 0.219 212 G HA3 -0.314 3.555 3.960 -0.152 0.000 0.219 212 G C 0.052 175.015 174.900 0.105 0.000 1.275 212 G CA 0.295 45.463 45.100 0.114 0.000 0.769 212 G HN 0.657 nan 8.290 nan 0.000 0.527 213 E N 0.000 120.273 120.200 0.122 0.000 2.725 213 E HA 0.000 4.259 4.350 -0.152 0.000 0.291 213 E CA 0.000 56.462 56.400 0.103 0.000 0.976 213 E CB 0.000 29.764 29.700 0.106 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440