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 3c2a_1_M DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX VSAAPGQKVT IScSGSNIGN NYVLWYQQFP GTAPKLLIYG DATA SEQUENCE NNKRPSGIPD RFSGSKSGTS ATLGITGLQT GDEADYFcAT WDSGDWVFGG DATA SEQUENCE GTKLTLSQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVKAGVE TTTPSKQSXN NKYAASSYLS LTPEQWKSHR SYScQVTHEG DATA SEQUENCE XXSTVEKTVA PTEC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.019 176.000 0.031 0.000 1.003 1 Q CA 0.000 55.819 55.803 0.026 0.000 1.022 1 Q CB 0.000 28.752 28.738 0.023 0.000 1.108 2 S N 0.336 116.058 115.700 0.037 0.000 2.586 2 S HA 0.310 4.779 4.470 -0.001 0.000 0.274 2 S C 1.465 176.093 174.600 0.046 0.000 1.281 2 S CA -0.245 57.984 58.200 0.049 0.000 1.035 2 S CB 1.488 64.724 63.200 0.059 0.000 0.962 2 S HN 0.303 nan 8.310 nan 0.000 0.512 3 V N 2.645 122.591 119.914 0.053 0.000 2.453 3 V HA -0.105 4.014 4.120 -0.001 0.000 0.252 3 V C 0.580 176.685 176.094 0.019 0.000 1.068 3 V CA 1.466 63.786 62.300 0.033 0.000 1.070 3 V CB -1.155 30.688 31.823 0.032 0.000 0.664 3 V HN 0.557 nan 8.190 nan 0.000 0.461 4 L N -0.354 120.888 121.223 0.032 0.000 2.365 4 L HA 0.541 4.880 4.340 -0.001 0.000 0.273 4 L C -0.315 176.582 176.870 0.046 0.000 1.000 4 L CA -0.198 54.655 54.840 0.022 0.000 0.819 4 L CB 1.870 43.929 42.059 -0.000 0.000 1.284 4 L HN -0.136 nan 8.230 nan 0.000 0.418 5 T N 2.357 116.938 114.554 0.045 0.000 2.749 5 T HA 0.416 4.765 4.350 -0.001 0.000 0.287 5 T C -0.364 174.385 174.700 0.082 0.000 0.970 5 T CA -0.398 61.736 62.100 0.057 0.000 0.980 5 T CB 1.164 70.057 68.868 0.043 0.000 0.924 5 T HN 0.496 nan 8.240 nan 0.000 0.456 6 Q N 2.831 122.690 119.800 0.099 0.000 2.387 6 Q HA 0.467 4.807 4.340 -0.001 0.000 0.273 6 Q C -2.415 173.647 176.000 0.103 0.000 1.089 6 Q CA -2.341 53.542 55.803 0.134 0.000 0.824 6 Q CB 2.063 30.912 28.738 0.184 0.000 1.367 6 Q HN 0.392 nan 8.270 nan 0.000 0.443 7 P HA 0.092 nan 4.420 nan 0.000 0.275 7 P C -2.235 175.107 177.300 0.070 0.000 1.227 7 P CA -1.187 61.952 63.100 0.065 0.000 0.781 7 P CB 0.592 32.321 31.700 0.047 0.000 0.906 8 P HA -0.145 nan 4.420 nan 0.000 0.216 8 P C 0.553 177.879 177.300 0.043 0.000 1.153 8 P CA 1.604 64.731 63.100 0.045 0.000 0.858 8 P CB 0.125 31.839 31.700 0.024 0.000 0.789 12 S N 0.891 116.556 115.700 -0.059 0.000 2.541 12 S HA 1.033 5.502 4.470 -0.001 0.000 0.280 12 S C -0.576 173.999 174.600 -0.043 0.000 1.112 12 S CA -0.083 58.083 58.200 -0.055 0.000 0.925 12 S CB 2.370 65.514 63.200 -0.093 0.000 1.067 12 S HN 2.463 nan 8.310 nan 0.000 0.479 13 A N 1.095 123.902 122.820 -0.021 0.000 2.599 13 A HA 0.951 5.270 4.320 -0.001 0.000 0.290 13 A C -0.359 177.234 177.584 0.015 0.000 1.101 13 A CA -0.562 51.466 52.037 -0.014 0.000 0.674 13 A CB 0.592 19.571 19.000 -0.035 0.000 1.277 13 A HN 1.883 nan 8.150 nan 0.000 0.419 14 A N 0.556 123.386 122.820 0.016 0.000 2.271 14 A HA 0.799 5.118 4.320 -0.001 0.000 0.288 14 A C -2.520 175.075 177.584 0.019 0.000 1.094 14 A CA -1.541 50.516 52.037 0.032 0.000 0.828 14 A CB -0.535 18.482 19.000 0.029 0.000 1.091 14 A HN 0.522 nan 8.150 nan 0.000 0.493 15 P HA 0.210 nan 4.420 nan 0.000 0.269 15 P C 1.135 178.433 177.300 -0.002 0.000 1.211 15 P CA 1.731 64.840 63.100 0.016 0.000 0.781 15 P CB 0.379 32.093 31.700 0.024 0.000 0.877 16 G N -0.527 108.265 108.800 -0.014 0.000 2.382 16 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.259 16 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.259 16 G C 0.304 175.182 174.900 -0.037 0.000 1.009 16 G CA 0.153 45.238 45.100 -0.024 0.000 0.625 16 G HN 0.623 nan 8.290 nan 0.000 0.541 17 Q N 0.646 120.425 119.800 -0.036 0.000 2.471 17 Q HA 0.457 4.797 4.340 -0.001 0.000 0.223 17 Q C 0.457 176.412 176.000 -0.075 0.000 1.045 17 Q CA 0.322 56.097 55.803 -0.047 0.000 0.956 17 Q CB 0.515 29.231 28.738 -0.037 0.000 1.249 17 Q HN 0.684 nan 8.270 nan 0.000 0.549 18 K N -0.802 119.549 120.400 -0.082 0.000 2.259 18 K HA 0.730 5.050 4.320 -0.001 0.000 0.249 18 K C -1.097 175.436 176.600 -0.111 0.000 0.942 18 K CA -0.760 55.460 56.287 -0.111 0.000 0.816 18 K CB 1.889 34.327 32.500 -0.104 0.000 1.155 18 K HN 0.280 nan 8.250 nan 0.000 0.428 19 V N 0.841 120.668 119.914 -0.144 0.000 3.159 19 V HA 0.545 4.665 4.120 -0.001 0.000 0.308 19 V C -1.315 174.676 176.094 -0.171 0.000 1.190 19 V CA -0.409 61.807 62.300 -0.141 0.000 1.037 19 V CB 2.769 34.508 31.823 -0.141 0.000 1.060 19 V HN 1.112 nan 8.190 nan 0.000 0.437 20 T N 1.667 116.131 114.554 -0.150 0.000 2.893 20 T HA 0.760 5.109 4.350 -0.001 0.000 0.293 20 T C -1.023 173.588 174.700 -0.148 0.000 1.027 20 T CA -0.491 61.508 62.100 -0.168 0.000 0.988 20 T CB 1.582 70.373 68.868 -0.128 0.000 1.043 20 T HN 0.442 nan 8.240 nan 0.000 0.461 21 I N 2.992 123.443 120.570 -0.198 0.000 2.439 21 I HA 0.380 4.549 4.170 -0.001 0.000 0.285 21 I C 0.289 176.397 176.117 -0.014 0.000 1.021 21 I CA -0.828 60.409 61.300 -0.105 0.000 1.091 21 I CB 2.011 39.941 38.000 -0.117 0.000 1.242 21 I HN 0.884 nan 8.210 nan 0.000 0.439 22 S N 4.254 120.020 115.700 0.111 0.000 2.654 22 S HA 0.598 5.068 4.470 -0.001 0.000 0.283 22 S C -0.553 174.231 174.600 0.306 0.000 1.180 22 S CA -0.728 57.584 58.200 0.187 0.000 1.021 22 S CB 2.127 65.385 63.200 0.096 0.000 1.018 22 S HN 0.717 nan 8.310 nan 0.000 0.532 23 c N 2.370 121.149 118.600 0.298 0.000 2.522 23 c HA 0.680 5.250 4.570 -0.001 0.000 0.344 23 c C -0.276 173.879 174.090 0.108 0.000 1.104 23 c CA -0.324 56.129 56.329 0.208 0.000 1.317 23 c CB 0.102 42.712 42.510 0.167 0.000 1.896 23 c HN 0.936 nan 8.230 nan 0.000 0.443 24 S N 3.506 119.248 115.700 0.069 0.000 2.508 24 S HA 0.864 5.334 4.470 -0.001 0.000 0.284 24 S C 0.477 175.082 174.600 0.010 0.000 1.192 24 S CA -0.005 58.216 58.200 0.035 0.000 1.070 24 S CB 1.602 64.822 63.200 0.032 0.000 1.004 24 S HN 1.136 nan 8.310 nan 0.000 0.493 25 G N 0.885 109.678 108.800 -0.011 0.000 2.947 25 G HA2 0.566 4.526 3.960 -0.001 0.000 0.293 25 G HA3 0.566 4.526 3.960 -0.001 0.000 0.293 25 G C 0.358 175.236 174.900 -0.037 0.000 1.243 25 G CA 0.054 45.136 45.100 -0.031 0.000 0.802 25 G HN 0.681 nan 8.290 nan 0.000 0.560 26 S N -1.158 114.510 115.700 -0.053 0.000 3.148 26 S HA 0.159 4.628 4.470 -0.001 0.000 0.246 26 S C 1.411 175.964 174.600 -0.078 0.000 1.041 26 S CA 1.368 59.536 58.200 -0.054 0.000 0.813 26 S CB -0.128 63.046 63.200 -0.043 0.000 0.813 26 S HN 1.509 nan 8.310 nan 0.000 0.546 27 N N 2.690 121.281 118.700 -0.181 0.000 3.013 27 N HA -0.346 4.393 4.740 -0.001 0.000 0.183 27 N C 0.875 176.200 175.510 -0.308 0.000 0.363 27 N CA 1.913 54.815 53.050 -0.247 0.000 1.873 27 N CB -1.912 36.478 38.487 -0.162 0.000 1.363 27 N HN 0.426 nan 8.380 nan 0.000 0.392 28 I N 0.966 121.403 120.570 -0.222 0.000 2.142 28 I HA -0.150 4.020 4.170 -0.001 0.000 0.240 28 I C 2.805 178.786 176.117 -0.227 0.000 1.078 28 I CA 1.900 63.071 61.300 -0.215 0.000 1.343 28 I CB -1.153 36.771 38.000 -0.128 0.000 1.046 28 I HN 0.654 nan 8.210 nan 0.000 0.405 29 G N 0.984 109.679 108.800 -0.175 0.000 2.574 29 G HA2 -0.334 3.625 3.960 -0.001 0.000 0.220 29 G HA3 -0.334 3.625 3.960 -0.001 0.000 0.220 29 G C 1.355 176.134 174.900 -0.201 0.000 1.173 29 G CA 1.500 46.506 45.100 -0.156 0.000 0.772 29 G HN 0.334 nan 8.290 nan 0.000 0.585 30 N N 0.485 119.042 118.700 -0.238 0.000 2.395 30 N HA 0.058 4.798 4.740 -0.001 0.000 0.175 30 N C 0.678 175.961 175.510 -0.377 0.000 1.029 30 N CA 0.329 53.226 53.050 -0.255 0.000 0.897 30 N CB 0.120 38.490 38.487 -0.194 0.000 0.991 30 N HN 0.348 nan 8.380 nan 0.000 0.441 31 N N -0.689 117.685 118.700 -0.545 0.000 2.890 31 N HA 0.225 4.964 4.740 -0.001 0.000 0.317 31 N C -0.937 174.139 175.510 -0.723 0.000 1.355 31 N CA -0.462 52.105 53.050 -0.805 0.000 0.803 31 N CB 0.520 38.051 38.487 -1.593 0.000 1.465 31 N HN -0.083 nan 8.380 nan 0.000 0.591 32 Y N 0.031 120.062 120.300 -0.449 0.000 2.310 32 Y HA 0.341 4.890 4.550 -0.001 0.000 0.326 32 Y C 0.392 176.251 175.900 -0.069 0.000 1.151 32 Y CA -0.598 57.447 58.100 -0.092 0.000 1.195 32 Y CB 1.027 39.582 38.460 0.158 0.000 1.210 32 Y HN 0.000 nan 8.280 nan 0.000 0.483 33 V N 5.122 125.113 119.914 0.129 0.000 2.394 33 V HA 0.349 4.468 4.120 -0.001 0.000 0.282 33 V C -0.116 176.042 176.094 0.107 0.000 1.031 33 V CA -0.898 61.428 62.300 0.042 0.000 0.881 33 V CB 0.996 32.820 31.823 0.001 0.000 0.982 33 V HN 0.557 nan 8.190 nan 0.000 0.451 34 L N 3.670 124.914 121.223 0.035 0.000 2.344 34 L HA 0.611 4.951 4.340 -0.001 0.000 0.272 34 L C -0.989 175.727 176.870 -0.256 0.000 1.035 34 L CA -0.330 54.501 54.840 -0.015 0.000 0.807 34 L CB 1.587 43.644 42.059 -0.003 0.000 1.237 34 L HN 0.564 nan 8.230 nan 0.000 0.442 35 W N 0.573 121.760 121.300 -0.189 0.000 2.839 35 W HA 0.552 5.211 4.660 -0.002 0.000 0.334 35 W C -1.044 175.235 176.519 -0.400 0.000 1.064 35 W CA -0.215 57.029 57.345 -0.169 0.000 1.236 35 W CB 1.456 30.892 29.460 -0.041 0.000 1.405 35 W HN 0.161 nan 8.180 nan 0.000 0.478 36 Y N 1.370 121.551 120.300 -0.198 0.000 2.485 36 Y HA 0.403 4.952 4.550 -0.003 0.000 0.345 36 Y C 0.017 175.685 175.900 -0.388 0.000 0.998 36 Y CA -1.227 56.606 58.100 -0.444 0.000 1.059 36 Y CB 2.307 40.145 38.460 -1.037 0.000 1.234 36 Y HN 0.303 nan 8.280 nan 0.000 0.461 37 Q N 2.608 122.285 119.800 -0.206 0.000 2.312 37 Q HA 0.445 4.784 4.340 -0.001 0.000 0.263 37 Q C -1.600 174.176 176.000 -0.374 0.000 0.995 37 Q CA -0.866 54.628 55.803 -0.516 0.000 0.853 37 Q CB 1.944 30.359 28.738 -0.538 0.000 1.300 37 Q HN 0.799 nan 8.270 nan 0.000 0.448 38 Q N 3.680 123.211 119.800 -0.448 0.000 2.274 38 Q HA 0.360 4.699 4.340 -0.001 0.000 0.268 38 Q C -1.646 174.141 176.000 -0.355 0.000 1.015 38 Q CA -0.498 55.167 55.803 -0.230 0.000 0.775 38 Q CB 1.127 29.877 28.738 0.021 0.000 1.256 38 Q HN 0.607 nan 8.270 nan 0.000 0.442 39 F N 3.340 123.275 119.950 -0.024 0.000 2.380 39 F HA 0.409 4.934 4.527 -0.003 0.000 0.325 39 F C -1.658 174.152 175.800 0.016 0.000 1.136 39 F CA -1.998 56.003 58.000 0.002 0.000 1.171 39 F CB 0.259 39.265 39.000 0.009 0.000 1.230 39 F HN 0.456 nan 8.300 nan 0.000 0.554 40 P HA 0.061 nan 4.420 nan 0.000 0.262 40 P C 0.524 177.889 177.300 0.109 0.000 1.182 40 P CA 1.092 64.271 63.100 0.132 0.000 0.761 40 P CB 0.226 32.002 31.700 0.127 0.000 0.795 41 G N 1.897 110.738 108.800 0.069 0.000 2.166 41 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.260 41 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.260 41 G C 0.216 175.146 174.900 0.051 0.000 0.986 41 G CA 0.560 45.688 45.100 0.047 0.000 0.683 41 G HN 0.844 nan 8.290 nan 0.000 0.527 42 T N -2.621 111.979 114.554 0.077 0.000 2.893 42 T HA 0.853 5.203 4.350 -0.001 0.000 0.291 42 T C 0.263 175.003 174.700 0.067 0.000 1.028 42 T CA 0.314 62.464 62.100 0.083 0.000 0.995 42 T CB 2.179 71.139 68.868 0.153 0.000 1.051 42 T HN 1.735 nan 8.240 nan 0.000 0.470 43 A N 2.994 125.843 122.820 0.048 0.000 2.483 43 A HA 0.540 4.860 4.320 -0.001 0.000 0.238 43 A C -2.227 175.389 177.584 0.053 0.000 1.070 43 A CA -1.054 51.001 52.037 0.030 0.000 0.770 43 A CB -1.044 17.968 19.000 0.019 0.000 1.008 43 A HN 0.729 nan 8.150 nan 0.000 0.497 44 P HA 0.143 nan 4.420 nan 0.000 0.265 44 P C -0.518 176.863 177.300 0.134 0.000 1.193 44 P CA 0.248 63.391 63.100 0.072 0.000 0.765 44 P CB 0.419 32.109 31.700 -0.017 0.000 0.823 45 K N 3.619 124.097 120.400 0.129 0.000 2.182 45 K HA 0.403 4.723 4.320 -0.001 0.000 0.262 45 K C -0.772 175.882 176.600 0.090 0.000 0.957 45 K CA -0.979 55.374 56.287 0.110 0.000 0.842 45 K CB 0.749 33.280 32.500 0.052 0.000 1.099 45 K HN 0.247 nan 8.250 nan 0.000 0.438 46 L N 5.293 126.521 121.223 0.009 0.000 2.416 46 L HA 0.137 4.476 4.340 -0.001 0.000 0.272 46 L C -0.033 176.737 176.870 -0.167 0.000 1.161 46 L CA 0.431 55.116 54.840 -0.258 0.000 0.845 46 L CB 0.570 42.487 42.059 -0.237 0.000 1.119 46 L HN 0.907 nan 8.230 nan 0.000 0.464 47 L N 4.621 125.735 121.223 -0.182 0.000 2.600 47 L HA 0.347 4.686 4.340 -0.001 0.000 0.213 47 L C -0.303 176.551 176.870 -0.027 0.000 1.045 47 L CA 0.025 54.777 54.840 -0.147 0.000 0.863 47 L CB 0.554 42.528 42.059 -0.142 0.000 1.189 47 L HN 0.459 nan 8.230 nan 0.000 0.484 48 I N -0.333 120.267 120.570 0.050 0.000 2.722 48 I HA 0.293 4.463 4.170 -0.001 0.000 0.295 48 I C -1.207 175.019 176.117 0.182 0.000 1.161 48 I CA -0.572 60.803 61.300 0.125 0.000 1.032 48 I CB 1.837 39.955 38.000 0.196 0.000 1.244 48 I HN -0.006 nan 8.210 nan 0.000 0.421 49 Y N 0.779 121.111 120.300 0.053 0.000 2.581 49 Y HA 0.747 5.298 4.550 0.001 0.000 0.345 49 Y C 0.600 176.572 175.900 0.119 0.000 1.036 49 Y CA -1.307 56.836 58.100 0.072 0.000 1.042 49 Y CB 1.443 39.919 38.460 0.027 0.000 1.289 49 Y HN 0.812 nan 8.280 nan 0.000 0.471 50 G N 3.110 112.024 108.800 0.190 0.000 2.295 50 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.287 50 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.287 50 G C 0.299 175.317 174.900 0.197 0.000 1.055 50 G CA 0.600 45.793 45.100 0.155 0.000 0.922 50 G HN 1.170 nan 8.290 nan 0.000 0.503 51 N N -1.106 117.725 118.700 0.220 0.000 1.904 51 N HA -0.264 4.475 4.740 -0.001 0.000 0.217 51 N C 1.224 176.804 175.510 0.117 0.000 1.020 51 N CA 2.549 55.703 53.050 0.173 0.000 3.606 51 N CB -1.277 37.294 38.487 0.140 0.000 0.733 51 N HN 1.186 nan 8.380 nan 0.000 0.351 52 N N -0.051 118.656 118.700 0.012 0.000 2.036 52 N HA 0.051 4.790 4.740 -0.001 0.000 0.228 52 N C -0.739 174.699 175.510 -0.120 0.000 1.368 52 N CA -0.136 52.895 53.050 -0.031 0.000 0.846 52 N CB 1.183 39.664 38.487 -0.011 0.000 1.145 52 N HN 0.211 nan 8.380 nan 0.000 0.502 53 K N 1.147 121.365 120.400 -0.303 0.000 2.130 53 K HA 0.413 4.732 4.320 -0.001 0.000 0.268 53 K C -0.454 175.926 176.600 -0.367 0.000 0.983 53 K CA -0.434 55.565 56.287 -0.481 0.000 0.893 53 K CB 1.959 33.845 32.500 -1.025 0.000 1.066 53 K HN 0.013 nan 8.250 nan 0.000 0.450 54 R N 2.744 123.196 120.500 -0.080 0.000 2.295 54 R HA 0.276 4.616 4.340 -0.001 0.000 0.324 54 R C -2.370 174.082 176.300 0.254 0.000 0.968 54 R CA -1.991 54.165 56.100 0.094 0.000 0.837 54 R CB 0.844 31.182 30.300 0.064 0.000 1.133 54 R HN 0.396 nan 8.270 nan 0.000 0.450 55 P HA -0.086 nan 4.420 nan 0.000 0.267 55 P C -0.228 177.124 177.300 0.087 0.000 1.201 55 P CA 0.151 63.343 63.100 0.152 0.000 0.775 55 P CB 0.586 32.318 31.700 0.053 0.000 0.854 56 S N 0.952 116.686 115.700 0.058 0.000 2.558 56 S HA 0.296 4.765 4.470 -0.001 0.000 0.293 56 S C 1.537 176.156 174.600 0.032 0.000 1.292 56 S CA 1.326 59.552 58.200 0.043 0.000 1.063 56 S CB -0.794 62.422 63.200 0.028 0.000 0.831 56 S HN 0.854 nan 8.310 nan 0.000 0.499 57 G N 3.541 112.363 108.800 0.037 0.000 2.284 57 G HA2 -0.197 3.762 3.960 -0.001 0.000 0.230 57 G HA3 -0.197 3.762 3.960 -0.001 0.000 0.230 57 G C 0.081 175.005 174.900 0.040 0.000 1.021 57 G CA -0.033 45.088 45.100 0.035 0.000 0.619 57 G HN 0.633 nan 8.290 nan 0.000 0.510 58 I N 3.880 124.468 120.570 0.029 0.000 2.352 58 I HA 0.349 4.519 4.170 -0.001 0.000 0.290 58 I C -1.484 174.698 176.117 0.108 0.000 1.036 58 I CA -2.722 58.585 61.300 0.012 0.000 1.336 58 I CB 0.473 38.425 38.000 -0.080 0.000 1.407 58 I HN 0.064 nan 8.210 nan 0.000 0.497 59 P HA 0.192 nan 4.420 nan 0.000 0.279 59 P C -0.074 177.367 177.300 0.234 0.000 1.252 59 P CA -0.335 62.888 63.100 0.206 0.000 0.811 59 P CB 0.922 32.745 31.700 0.205 0.000 1.035 60 D N 0.333 120.807 120.400 0.124 0.000 2.392 60 D HA -0.112 4.527 4.640 -0.001 0.000 0.228 60 D C 1.381 177.703 176.300 0.036 0.000 1.003 60 D CA 0.587 54.637 54.000 0.083 0.000 0.917 60 D CB -0.458 40.367 40.800 0.041 0.000 0.890 60 D HN 0.268 nan 8.370 nan 0.000 0.532 61 R N -0.716 119.787 120.500 0.004 0.000 2.159 61 R HA -0.010 4.329 4.340 -0.001 0.000 0.237 61 R C 0.007 176.123 176.300 -0.306 0.000 1.131 61 R CA 0.570 56.559 56.100 -0.184 0.000 0.982 61 R CB -0.228 29.880 30.300 -0.320 0.000 0.868 61 R HN 0.241 nan 8.270 nan 0.000 0.453 62 F N 0.300 120.222 119.950 -0.046 0.000 2.404 62 F HA 0.206 4.733 4.527 0.000 0.000 0.339 62 F C 0.397 176.143 175.800 -0.091 0.000 1.105 62 F CA -0.606 57.346 58.000 -0.079 0.000 1.087 62 F CB 1.639 40.614 39.000 -0.041 0.000 1.143 62 F HN -0.165 nan 8.300 nan 0.000 0.491 63 S N 0.772 116.484 115.700 0.021 0.000 2.541 63 S HA 0.870 5.339 4.470 -0.001 0.000 0.280 63 S C -0.512 174.022 174.600 -0.110 0.000 1.112 63 S CA -0.997 57.181 58.200 -0.037 0.000 0.925 63 S CB 1.628 64.793 63.200 -0.059 0.000 1.067 63 S HN 0.903 nan 8.310 nan 0.000 0.479 64 G N 0.390 109.145 108.800 -0.074 0.000 2.441 64 G HA2 0.767 4.726 3.960 -0.001 0.000 0.334 64 G HA3 0.767 4.726 3.960 -0.001 0.000 0.334 64 G C -0.555 174.336 174.900 -0.014 0.000 1.161 64 G CA -0.482 44.579 45.100 -0.065 0.000 0.935 64 G HN 1.527 nan 8.290 nan 0.000 0.488 65 S N -0.442 115.279 115.700 0.036 0.000 2.643 65 S HA 0.753 5.222 4.470 -0.001 0.000 0.270 65 S C -1.369 173.285 174.600 0.091 0.000 1.166 65 S CA -0.907 57.320 58.200 0.044 0.000 0.815 65 S CB 2.258 65.461 63.200 0.005 0.000 1.139 65 S HN 0.842 nan 8.310 nan 0.000 0.472 66 K N 0.753 121.185 120.400 0.052 0.000 2.588 66 K HA 0.517 4.837 4.320 -0.001 0.000 0.250 66 K C -1.742 174.863 176.600 0.008 0.000 0.972 66 K CA -0.320 55.991 56.287 0.040 0.000 0.821 66 K CB 1.942 34.450 32.500 0.015 0.000 1.249 66 K HN 0.621 nan 8.250 nan 0.000 0.442 67 S N 2.511 118.217 115.700 0.009 0.000 2.601 67 S HA 0.511 4.980 4.470 -0.001 0.000 0.312 67 S C 0.426 175.017 174.600 -0.016 0.000 1.107 67 S CA 0.183 58.380 58.200 -0.005 0.000 1.129 67 S CB 1.128 64.328 63.200 -0.000 0.000 0.982 67 S HN 1.047 nan 8.310 nan 0.000 0.469 68 G N 3.331 112.112 108.800 -0.032 0.000 2.675 68 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.312 68 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.312 68 G C 0.884 175.751 174.900 -0.055 0.000 1.186 68 G CA 0.831 45.906 45.100 -0.042 0.000 0.965 68 G HN 1.191 nan 8.290 nan 0.000 0.548 69 T N -1.783 112.745 114.554 -0.043 0.000 3.243 69 T HA 0.603 4.952 4.350 -0.001 0.000 0.264 69 T C 0.242 174.924 174.700 -0.030 0.000 1.000 69 T CA 1.231 63.300 62.100 -0.051 0.000 0.901 69 T CB -0.076 68.763 68.868 -0.048 0.000 1.083 69 T HN 1.953 nan 8.240 nan 0.000 0.559 70 S N 0.354 116.048 115.700 -0.010 0.000 2.689 70 S HA 0.728 5.197 4.470 -0.001 0.000 0.274 70 S C -0.474 174.163 174.600 0.063 0.000 1.176 70 S CA -0.389 57.827 58.200 0.027 0.000 1.014 70 S CB 0.961 64.177 63.200 0.026 0.000 1.071 70 S HN 0.729 nan 8.310 nan 0.000 0.478 71 A N 3.333 126.228 122.820 0.124 0.000 2.256 71 A HA 0.948 5.267 4.320 -0.001 0.000 0.318 71 A C 0.024 177.796 177.584 0.313 0.000 1.103 71 A CA -0.630 51.544 52.037 0.229 0.000 0.860 71 A CB 1.128 20.314 19.000 0.308 0.000 1.182 71 A HN 0.855 nan 8.150 nan 0.000 0.501 72 T N 0.387 115.095 114.554 0.256 0.000 2.909 72 T HA 0.527 4.876 4.350 -0.001 0.000 0.299 72 T C -1.281 173.227 174.700 -0.320 0.000 1.073 72 T CA -0.319 61.806 62.100 0.043 0.000 0.999 72 T CB 1.375 70.229 68.868 -0.024 0.000 1.098 72 T HN 0.758 nan 8.240 nan 0.000 0.477 73 L N 1.996 122.768 121.223 -0.753 0.000 2.333 73 L HA 0.847 5.186 4.340 -0.001 0.000 0.280 73 L C -0.043 176.524 176.870 -0.505 0.000 1.004 73 L CA -0.003 54.267 54.840 -0.950 0.000 0.820 73 L CB 1.196 42.263 42.059 -1.653 0.000 1.247 73 L HN 0.834 nan 8.230 nan 0.000 0.416 74 G N 5.559 114.152 108.800 -0.344 0.000 2.416 74 G HA2 0.687 4.646 3.960 -0.001 0.000 0.329 74 G HA3 0.687 4.646 3.960 -0.001 0.000 0.329 74 G C -1.191 173.548 174.900 -0.268 0.000 1.173 74 G CA -0.479 44.466 45.100 -0.259 0.000 0.929 74 G HN 0.597 nan 8.290 nan 0.000 0.475 75 I N 1.837 122.222 120.570 -0.308 0.000 2.439 75 I HA 0.321 4.491 4.170 -0.001 0.000 0.285 75 I C 0.417 176.339 176.117 -0.325 0.000 1.021 75 I CA -0.673 60.373 61.300 -0.423 0.000 1.091 75 I CB 2.355 40.043 38.000 -0.520 0.000 1.242 75 I HN 0.584 nan 8.210 nan 0.000 0.439 76 T N 1.169 115.536 114.554 -0.312 0.000 2.936 76 T HA 0.586 4.936 4.350 -0.001 0.000 0.282 76 T C 0.920 175.500 174.700 -0.200 0.000 1.003 76 T CA -0.319 61.656 62.100 -0.209 0.000 1.005 76 T CB 1.554 70.330 68.868 -0.153 0.000 1.097 76 T HN 1.019 nan 8.240 nan 0.000 0.532 77 G N 1.068 109.790 108.800 -0.129 0.000 2.357 77 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.282 77 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.282 77 G C 0.025 174.864 174.900 -0.102 0.000 0.910 77 G CA 0.009 45.052 45.100 -0.095 0.000 1.267 77 G HN 0.886 nan 8.290 nan 0.000 0.476 78 L N -0.101 121.062 121.223 -0.100 0.000 2.525 78 L HA 0.097 4.436 4.340 -0.001 0.000 0.278 78 L C 1.149 178.007 176.870 -0.020 0.000 1.218 78 L CA 0.602 55.395 54.840 -0.078 0.000 0.878 78 L CB 0.370 42.392 42.059 -0.061 0.000 1.127 78 L HN 0.520 nan 8.230 nan 0.000 0.492 79 Q N 0.928 120.737 119.800 0.014 0.000 2.351 79 Q HA 0.253 4.592 4.340 -0.001 0.000 0.273 79 Q C 0.977 177.033 176.000 0.094 0.000 1.077 79 Q CA -0.395 55.441 55.803 0.054 0.000 0.843 79 Q CB 1.626 30.405 28.738 0.069 0.000 1.367 79 Q HN 0.753 nan 8.270 nan 0.000 0.449 80 T N -1.993 112.617 114.554 0.094 0.000 2.737 80 T HA -0.183 4.166 4.350 -0.001 0.000 0.269 80 T C 1.748 176.546 174.700 0.164 0.000 1.040 80 T CA 1.450 63.621 62.100 0.118 0.000 1.142 80 T CB -0.624 68.299 68.868 0.091 0.000 0.861 80 T HN 0.855 nan 8.240 nan 0.000 0.456 81 G N 1.435 110.332 108.800 0.163 0.000 2.535 81 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.218 81 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.218 81 G C 1.118 176.249 174.900 0.386 0.000 1.122 81 G CA 0.692 45.925 45.100 0.223 0.000 0.769 81 G HN 0.481 nan 8.290 nan 0.000 0.549 82 D N 0.098 120.694 120.400 0.327 0.000 2.317 82 D HA -0.010 4.629 4.640 -0.001 0.000 0.211 82 D C 1.101 177.634 176.300 0.388 0.000 0.966 82 D CA 0.099 54.334 54.000 0.392 0.000 0.876 82 D CB 0.016 40.974 40.800 0.263 0.000 0.927 82 D HN 0.474 nan 8.370 nan 0.000 0.519 83 E N 0.740 121.134 120.200 0.323 0.000 2.463 83 E HA 0.238 4.587 4.350 -0.001 0.000 0.248 83 E C -0.571 176.179 176.600 0.251 0.000 1.106 83 E CA -0.261 56.311 56.400 0.286 0.000 0.946 83 E CB 0.127 29.980 29.700 0.255 0.000 0.971 83 E HN 0.138 nan 8.360 nan 0.000 0.478 84 A N 4.452 127.361 122.820 0.148 0.000 2.467 84 A HA 0.364 4.683 4.320 -0.001 0.000 0.301 84 A C -1.547 175.992 177.584 -0.075 0.000 1.126 84 A CA -0.953 50.979 52.037 -0.176 0.000 0.632 84 A CB 1.076 19.541 19.000 -0.892 0.000 1.331 84 A HN 0.598 nan 8.150 nan 0.000 0.482 85 D N -0.363 119.913 120.400 -0.206 0.000 2.175 85 D HA 0.623 5.262 4.640 -0.001 0.000 0.248 85 D C -1.539 174.644 176.300 -0.194 0.000 1.047 85 D CA 0.688 54.675 54.000 -0.022 0.000 0.883 85 D CB 0.878 41.713 40.800 0.059 0.000 1.180 85 D HN 0.342 nan 8.370 nan 0.000 0.438 86 Y N 1.581 121.981 120.300 0.166 0.000 2.361 86 Y HA 0.448 4.998 4.550 0.000 0.000 0.337 86 Y C -0.715 175.411 175.900 0.376 0.000 0.965 86 Y CA -1.257 56.972 58.100 0.215 0.000 1.091 86 Y CB 0.943 39.524 38.460 0.202 0.000 1.182 86 Y HN 0.261 nan 8.280 nan 0.000 0.450 87 F N 1.369 121.551 119.950 0.386 0.000 2.565 87 F HA 0.817 5.342 4.527 -0.003 0.000 0.313 87 F C -0.581 175.298 175.800 0.131 0.000 1.091 87 F CA -1.913 56.240 58.000 0.256 0.000 0.915 87 F CB 0.311 39.396 39.000 0.142 0.000 1.208 87 F HN 0.518 nan 8.300 nan 0.000 0.453 88 c N 1.901 120.415 118.600 -0.143 0.000 2.459 88 c HA 0.981 5.550 4.570 -0.001 0.000 0.374 88 c C 0.225 174.300 174.090 -0.025 0.000 1.241 88 c CA -0.135 55.781 56.329 -0.688 0.000 2.352 88 c CB 0.122 41.838 42.510 -1.324 0.000 2.490 88 c HN 1.298 nan 8.230 nan 0.000 0.583 89 A N 2.006 124.791 122.820 -0.057 0.000 2.498 89 A HA 0.971 5.290 4.320 -0.001 0.000 0.298 89 A C -0.216 177.404 177.584 0.060 0.000 1.075 89 A CA -0.304 51.775 52.037 0.070 0.000 0.714 89 A CB 1.613 20.788 19.000 0.290 0.000 1.299 89 A HN 1.065 nan 8.150 nan 0.000 0.407 90 T N -0.682 113.921 114.554 0.081 0.000 2.626 90 T HA 0.678 5.027 4.350 -0.001 0.000 0.299 90 T C -1.355 173.469 174.700 0.207 0.000 1.181 90 T CA -0.157 62.010 62.100 0.113 0.000 1.053 90 T CB 0.617 69.333 68.868 -0.252 0.000 1.566 90 T HN 1.282 nan 8.240 nan 0.000 0.486 91 W N 0.333 121.541 121.300 -0.154 0.000 2.799 91 W HA 0.806 5.466 4.660 -0.000 0.000 0.349 91 W C -1.131 175.278 176.519 -0.183 0.000 1.100 91 W CA -0.892 56.272 57.345 -0.301 0.000 1.174 91 W CB 0.357 29.435 29.460 -0.636 0.000 1.427 91 W HN 0.634 nan 8.180 nan 0.000 0.547 92 D N 0.608 121.011 120.400 0.004 0.000 2.304 92 D HA 0.214 4.853 4.640 -0.001 0.000 0.250 92 D C 1.008 177.333 176.300 0.042 0.000 1.107 92 D CA -0.283 53.691 54.000 -0.043 0.000 0.885 92 D CB 1.580 42.374 40.800 -0.009 0.000 1.192 92 D HN 0.453 nan 8.370 nan 0.000 0.436 93 S N 1.677 117.360 115.700 -0.028 0.000 2.786 93 S HA 0.127 4.596 4.470 -0.001 0.000 0.223 93 S C 1.511 176.134 174.600 0.039 0.000 0.956 93 S CA -0.152 58.070 58.200 0.037 0.000 0.961 93 S CB 0.411 63.594 63.200 -0.027 0.000 0.784 93 S HN 0.546 nan 8.310 nan 0.000 0.519 94 G N 0.968 109.786 108.800 0.029 0.000 2.497 94 G HA2 0.420 4.379 3.960 -0.001 0.000 0.210 94 G HA3 0.420 4.379 3.960 -0.001 0.000 0.210 94 G C -0.702 174.209 174.900 0.019 0.000 1.177 94 G CA 0.078 45.188 45.100 0.017 0.000 0.822 94 G HN 0.522 nan 8.290 nan 0.000 0.550 95 D N -2.661 117.750 120.400 0.018 0.000 10.327 95 D HA -0.088 4.551 4.640 -0.001 0.000 0.281 95 D C -1.023 175.311 176.300 0.057 0.000 2.922 95 D CA -0.233 53.801 54.000 0.057 0.000 2.796 95 D CB -0.804 40.039 40.800 0.073 0.000 1.091 95 D HN 0.344 nan 8.370 nan 0.000 0.820 96 W N 1.433 122.764 121.300 0.052 0.000 2.170 96 W HA 0.472 5.131 4.660 -0.000 0.000 0.336 96 W C 0.744 177.087 176.519 -0.293 0.000 1.283 96 W CA -0.147 57.148 57.345 -0.084 0.000 1.224 96 W CB 0.765 30.160 29.460 -0.109 0.000 1.132 96 W HN 0.360 nan 8.180 nan 0.000 0.571 97 V N 0.776 120.544 119.914 -0.243 0.000 3.007 97 V HA 0.699 4.819 4.120 -0.001 0.000 0.311 97 V C -1.149 174.611 176.094 -0.557 0.000 1.120 97 V CA -1.659 60.465 62.300 -0.293 0.000 0.980 97 V CB 1.744 33.521 31.823 -0.077 0.000 1.033 97 V HN 0.376 nan 8.190 nan 0.000 0.429 98 F N 0.689 120.695 119.950 0.092 0.000 2.563 98 F HA 0.842 5.368 4.527 -0.002 0.000 0.316 98 F C 1.043 176.865 175.800 0.036 0.000 1.076 98 F CA -0.326 57.718 58.000 0.072 0.000 0.921 98 F CB 2.210 41.191 39.000 -0.031 0.000 1.209 98 F HN 0.923 nan 8.300 nan 0.000 0.462 99 G N 0.196 109.137 108.800 0.235 0.000 2.636 99 G HA2 0.363 4.322 3.960 -0.001 0.000 0.246 99 G HA3 0.363 4.322 3.960 -0.001 0.000 0.246 99 G C 0.955 175.947 174.900 0.152 0.000 1.216 99 G CA -0.141 45.054 45.100 0.160 0.000 0.854 99 G HN 0.969 nan 8.290 nan 0.000 0.572 100 G N -0.880 107.986 108.800 0.110 0.000 2.534 100 G HA2 0.456 4.415 3.960 -0.001 0.000 0.217 100 G HA3 0.456 4.415 3.960 -0.001 0.000 0.217 100 G C 1.003 175.950 174.900 0.078 0.000 1.128 100 G CA 0.936 46.075 45.100 0.065 0.000 0.784 100 G HN 2.019 nan 8.290 nan 0.000 0.542 101 G N -1.954 106.949 108.800 0.173 0.000 2.712 101 G HA2 0.175 4.134 3.960 -0.001 0.000 0.686 101 G HA3 0.175 4.134 3.960 -0.001 0.000 0.686 101 G C -0.615 174.410 174.900 0.209 0.000 1.181 101 G CA -0.368 44.874 45.100 0.237 0.000 0.762 101 G HN 0.584 nan 8.290 nan 0.000 0.641 102 T N 1.394 116.107 114.554 0.264 0.000 2.812 102 T HA 0.548 4.897 4.350 -0.001 0.000 0.282 102 T C 0.194 175.024 174.700 0.217 0.000 0.990 102 T CA -0.555 61.672 62.100 0.213 0.000 0.960 102 T CB 1.629 70.628 68.868 0.217 0.000 0.948 102 T HN 0.823 nan 8.240 nan 0.000 0.438 103 K N 3.652 124.137 120.400 0.141 0.000 2.284 103 K HA 0.430 4.749 4.320 -0.001 0.000 0.287 103 K C -0.585 176.087 176.600 0.119 0.000 1.081 103 K CA -0.733 55.634 56.287 0.134 0.000 0.910 103 K CB 0.114 32.660 32.500 0.077 0.000 1.088 103 K HN 0.369 nan 8.250 nan 0.000 0.478 104 L N 5.119 126.455 121.223 0.187 0.000 2.283 104 L HA 0.310 4.649 4.340 -0.001 0.000 0.287 104 L C -0.391 176.553 176.870 0.123 0.000 1.073 104 L CA 0.644 55.557 54.840 0.123 0.000 0.822 104 L CB 0.510 42.636 42.059 0.112 0.000 1.186 104 L HN 0.832 nan 8.230 nan 0.000 0.436 105 T N 4.936 119.525 114.554 0.059 0.000 2.924 105 T HA 0.560 4.910 4.350 -0.001 0.000 0.301 105 T C -0.337 174.410 174.700 0.079 0.000 1.120 105 T CA -0.443 61.702 62.100 0.074 0.000 0.940 105 T CB 0.509 69.363 68.868 -0.024 0.000 1.591 105 T HN 0.472 nan 8.240 nan 0.000 0.578 106 L N 1.403 122.730 121.223 0.173 0.000 2.457 106 L HA 0.354 4.693 4.340 -0.001 0.000 0.266 106 L C 0.645 177.652 176.870 0.227 0.000 0.979 106 L CA -0.580 54.431 54.840 0.285 0.000 0.857 106 L CB 1.811 43.993 42.059 0.206 0.000 1.213 106 L HN 0.711 nan 8.230 nan 0.000 0.418 107 S N 0.637 116.470 115.700 0.220 0.000 2.503 107 S HA 0.111 4.580 4.470 -0.001 0.000 0.215 107 S C 0.381 174.968 174.600 -0.022 0.000 1.003 107 S CA -0.277 57.961 58.200 0.064 0.000 0.910 107 S CB 0.072 63.291 63.200 0.033 0.000 0.790 107 S HN 0.707 nan 8.310 nan 0.000 0.514 108 Q N 0.838 120.578 119.800 -0.100 0.000 2.458 108 Q HA 0.677 5.016 4.340 -0.001 0.000 0.282 108 Q C -3.215 172.819 176.000 0.057 0.000 1.106 108 Q CA -2.697 53.030 55.803 -0.127 0.000 0.814 108 Q CB 0.682 29.223 28.738 -0.327 0.000 1.425 108 Q HN -0.039 nan 8.270 nan 0.000 0.437 109 P HA 0.030 nan 4.420 nan 0.000 0.269 109 P C -0.967 176.480 177.300 0.244 0.000 1.215 109 P CA -0.100 63.083 63.100 0.138 0.000 0.780 109 P CB 0.645 32.394 31.700 0.081 0.000 0.898 110 K N 0.923 121.481 120.400 0.262 0.000 2.382 110 K HA 0.458 4.777 4.320 -0.001 0.000 0.275 110 K C 0.099 176.852 176.600 0.255 0.000 1.009 110 K CA -0.112 56.366 56.287 0.318 0.000 0.970 110 K CB 0.416 33.045 32.500 0.216 0.000 0.934 110 K HN 0.526 nan 8.250 nan 0.000 0.479 111 A N 1.813 124.806 122.820 0.287 0.000 2.356 111 A HA 0.629 4.949 4.320 -0.001 0.000 0.310 111 A C -0.654 176.958 177.584 0.048 0.000 1.075 111 A CA -0.786 51.348 52.037 0.162 0.000 0.746 111 A CB 1.396 20.485 19.000 0.149 0.000 1.221 111 A HN 0.741 nan 8.150 nan 0.000 0.443 112 A N 3.266 126.093 122.820 0.012 0.000 2.351 112 A HA 0.685 5.004 4.320 -0.001 0.000 0.257 112 A C -2.495 175.033 177.584 -0.094 0.000 1.087 112 A CA -1.285 50.701 52.037 -0.086 0.000 0.798 112 A CB -0.475 18.527 19.000 0.002 0.000 1.033 112 A HN 0.556 nan 8.150 nan 0.000 0.488 113 P HA 0.194 nan 4.420 nan 0.000 0.271 113 P C -0.490 176.809 177.300 -0.002 0.000 1.216 113 P CA 0.094 63.182 63.100 -0.020 0.000 0.771 113 P CB 0.771 32.378 31.700 -0.155 0.000 0.864 114 S N 1.507 117.232 115.700 0.042 0.000 2.513 114 S HA 0.380 4.850 4.470 -0.001 0.000 0.276 114 S C -0.050 174.553 174.600 0.004 0.000 1.254 114 S CA -0.447 57.761 58.200 0.013 0.000 1.053 114 S CB 0.361 63.574 63.200 0.021 0.000 0.958 114 S HN 0.156 nan 8.310 nan 0.000 0.491 115 V N 3.372 123.263 119.914 -0.038 0.000 2.540 115 V HA 0.540 4.659 4.120 -0.001 0.000 0.302 115 V C -0.070 175.964 176.094 -0.101 0.000 1.035 115 V CA -0.530 61.729 62.300 -0.068 0.000 0.873 115 V CB 2.243 34.004 31.823 -0.104 0.000 0.992 115 V HN 0.853 nan 8.190 nan 0.000 0.428 116 T N 5.575 120.053 114.554 -0.127 0.000 2.841 116 T HA 0.595 4.944 4.350 -0.001 0.000 0.285 116 T C -1.140 173.370 174.700 -0.317 0.000 0.991 116 T CA -0.258 61.691 62.100 -0.252 0.000 0.966 116 T CB 1.280 69.998 68.868 -0.250 0.000 0.962 116 T HN 0.416 nan 8.240 nan 0.000 0.438 117 L N 4.879 125.873 121.223 -0.381 0.000 2.319 117 L HA 0.717 5.057 4.340 -0.001 0.000 0.281 117 L C -1.694 174.988 176.870 -0.315 0.000 1.005 117 L CA -0.469 54.227 54.840 -0.241 0.000 0.828 117 L CB 0.337 42.341 42.059 -0.092 0.000 1.227 117 L HN 0.483 nan 8.230 nan 0.000 0.415 118 F N 6.425 126.396 119.950 0.034 0.000 2.450 118 F HA 0.716 5.242 4.527 -0.002 0.000 0.332 118 F C -1.896 173.891 175.800 -0.022 0.000 1.093 118 F CA -1.895 56.112 58.000 0.012 0.000 1.003 118 F CB 1.077 40.071 39.000 -0.011 0.000 1.151 118 F HN 0.410 nan 8.300 nan 0.000 0.474 119 P HA 0.349 nan 4.420 nan 0.000 0.284 119 P C -2.797 174.332 177.300 -0.285 0.000 1.292 119 P CA -2.085 60.923 63.100 -0.154 0.000 0.800 119 P CB 0.223 31.915 31.700 -0.013 0.000 1.188 120 P HA 0.092 nan 4.420 nan 0.000 0.271 120 P C 0.081 177.213 177.300 -0.280 0.000 1.216 120 P CA 0.077 62.899 63.100 -0.464 0.000 0.776 120 P CB 0.097 31.387 31.700 -0.683 0.000 0.881 121 S N 0.556 116.159 115.700 -0.162 0.000 2.593 121 S HA 0.065 4.534 4.470 -0.001 0.000 0.269 121 S C 1.614 176.175 174.600 -0.065 0.000 1.334 121 S CA 0.016 58.164 58.200 -0.086 0.000 1.015 121 S CB 0.679 63.835 63.200 -0.073 0.000 0.912 121 S HN 0.438 nan 8.310 nan 0.000 0.541 122 S N 0.879 116.569 115.700 -0.016 0.000 2.383 122 S HA -0.192 4.278 4.470 -0.001 0.000 0.229 122 S C 1.653 176.248 174.600 -0.007 0.000 1.030 122 S CA 1.689 59.893 58.200 0.007 0.000 1.002 122 S CB -0.798 62.416 63.200 0.024 0.000 0.829 122 S HN 0.784 nan 8.310 nan 0.000 0.467 123 E N 0.477 120.666 120.200 -0.020 0.000 2.051 123 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 123 E C 2.200 178.781 176.600 -0.031 0.000 0.991 123 E CA 1.342 57.728 56.400 -0.023 0.000 0.799 123 E CB -0.298 29.385 29.700 -0.027 0.000 0.748 123 E HN 0.744 nan 8.360 nan 0.000 0.449 124 E N 1.130 121.300 120.200 -0.050 0.000 2.107 124 E HA -0.152 4.197 4.350 -0.001 0.000 0.191 124 E C 2.312 178.881 176.600 -0.053 0.000 0.982 124 E CA 0.350 56.714 56.400 -0.060 0.000 0.809 124 E CB 0.003 29.651 29.700 -0.087 0.000 0.756 124 E HN 0.175 nan 8.360 nan 0.000 0.459 125 L N 0.663 121.855 121.223 -0.051 0.000 2.043 125 L HA -0.260 4.079 4.340 -0.001 0.000 0.212 125 L C 2.616 179.487 176.870 0.002 0.000 1.075 125 L CA 1.584 56.414 54.840 -0.017 0.000 0.752 125 L CB -0.428 41.642 42.059 0.019 0.000 0.891 125 L HN 0.219 nan 8.230 nan 0.000 0.432 126 Q N -0.589 119.211 119.800 -0.001 0.000 2.378 126 Q HA -0.013 4.326 4.340 -0.001 0.000 0.205 126 Q C 1.916 177.914 176.000 -0.004 0.000 0.954 126 Q CA 0.862 56.667 55.803 0.003 0.000 0.901 126 Q CB -0.011 28.729 28.738 0.004 0.000 0.981 126 Q HN 0.527 nan 8.270 nan 0.000 0.483 127 A N 1.230 124.042 122.820 -0.013 0.000 2.302 127 A HA 0.004 4.323 4.320 -0.001 0.000 0.219 127 A C 0.467 178.042 177.584 -0.015 0.000 1.243 127 A CA 0.032 52.059 52.037 -0.016 0.000 0.856 127 A CB -0.155 18.830 19.000 -0.025 0.000 0.893 127 A HN 0.420 nan 8.150 nan 0.000 0.491 128 N N -0.849 117.846 118.700 -0.008 0.000 2.740 128 N HA -0.161 4.579 4.740 -0.001 0.000 0.248 128 N C -0.513 174.990 175.510 -0.012 0.000 1.062 128 N CA 1.561 54.609 53.050 -0.002 0.000 0.704 128 N CB -1.355 37.133 38.487 0.002 0.000 0.968 128 N HN 0.721 nan 8.380 nan 0.000 0.547 129 K N -0.694 119.690 120.400 -0.027 0.000 2.495 129 K HA 0.904 5.224 4.320 -0.001 0.000 0.268 129 K C -1.255 175.299 176.600 -0.077 0.000 1.008 129 K CA -0.395 55.865 56.287 -0.045 0.000 0.882 129 K CB 1.980 34.449 32.500 -0.052 0.000 1.443 129 K HN 0.174 nan 8.250 nan 0.000 0.447 130 A N 0.867 123.623 122.820 -0.106 0.000 2.512 130 A HA 0.553 4.873 4.320 -0.001 0.000 0.294 130 A C -1.404 176.060 177.584 -0.201 0.000 1.054 130 A CA -0.628 51.293 52.037 -0.193 0.000 0.756 130 A CB 1.469 20.340 19.000 -0.215 0.000 1.293 130 A HN 0.453 nan 8.150 nan 0.000 0.395 131 T N 2.683 117.107 114.554 -0.217 0.000 2.841 131 T HA 0.579 4.928 4.350 -0.001 0.000 0.285 131 T C -0.743 173.839 174.700 -0.197 0.000 0.991 131 T CA -0.345 61.660 62.100 -0.158 0.000 0.966 131 T CB 0.991 69.841 68.868 -0.030 0.000 0.962 131 T HN 0.417 nan 8.240 nan 0.000 0.438 132 L N 3.117 124.208 121.223 -0.219 0.000 2.307 132 L HA 0.608 4.947 4.340 -0.001 0.000 0.282 132 L C -0.300 176.584 176.870 0.023 0.000 1.051 132 L CA -0.496 54.278 54.840 -0.110 0.000 0.804 132 L CB 1.511 43.526 42.059 -0.073 0.000 1.197 132 L HN 0.425 nan 8.230 nan 0.000 0.431 133 V N 1.888 121.870 119.914 0.114 0.000 2.409 133 V HA 0.324 4.443 4.120 -0.001 0.000 0.291 133 V C -0.503 175.665 176.094 0.123 0.000 1.020 133 V CA -0.630 61.680 62.300 0.018 0.000 0.848 133 V CB 1.598 33.449 31.823 0.048 0.000 0.990 133 V HN 0.861 nan 8.190 nan 0.000 0.430 134 c N 7.596 126.238 118.600 0.071 0.000 2.271 134 c HA 0.665 5.234 4.570 -0.001 0.000 0.323 134 c C -0.268 173.805 174.090 -0.028 0.000 1.245 134 c CA -0.510 55.838 56.329 0.032 0.000 1.548 134 c CB -0.831 41.672 42.510 -0.013 0.000 2.214 134 c HN 0.862 nan 8.230 nan 0.000 0.477 135 L N 7.434 128.653 121.223 -0.007 0.000 2.287 135 L HA 0.592 4.931 4.340 -0.001 0.000 0.287 135 L C -0.461 176.433 176.870 0.040 0.000 1.022 135 L CA -0.325 54.536 54.840 0.035 0.000 0.814 135 L CB 1.289 43.409 42.059 0.102 0.000 1.217 135 L HN 0.561 nan 8.230 nan 0.000 0.420 136 I N 3.069 123.694 120.570 0.092 0.000 2.410 136 I HA 0.380 4.549 4.170 -0.001 0.000 0.286 136 I C -0.035 176.241 176.117 0.265 0.000 1.009 136 I CA -0.037 61.348 61.300 0.142 0.000 1.111 136 I CB 1.905 39.973 38.000 0.114 0.000 1.262 136 I HN 0.607 nan 8.210 nan 0.000 0.443 137 S N 2.754 118.590 115.700 0.226 0.000 2.632 137 S HA 0.539 5.008 4.470 -0.001 0.000 0.289 137 S C -0.431 174.263 174.600 0.157 0.000 1.115 137 S CA -0.720 57.576 58.200 0.160 0.000 0.889 137 S CB 2.057 65.302 63.200 0.074 0.000 1.116 137 S HN 0.685 nan 8.310 nan 0.000 0.486 138 D N 0.105 120.512 120.400 0.013 0.000 2.800 138 D HA -0.136 4.503 4.640 -0.001 0.000 0.232 138 D C -0.448 175.894 176.300 0.069 0.000 1.137 138 D CA 1.268 55.269 54.000 0.002 0.000 0.718 138 D CB -1.836 38.977 40.800 0.022 0.000 1.084 138 D HN 0.591 nan 8.370 nan 0.000 0.432 139 F N -0.748 119.224 119.950 0.037 0.000 2.422 139 F HA 0.691 5.217 4.527 -0.001 0.000 0.333 139 F C -0.410 175.524 175.800 0.224 0.000 1.095 139 F CA -1.350 56.621 58.000 -0.049 0.000 1.038 139 F CB 1.167 39.974 39.000 -0.322 0.000 1.156 139 F HN -0.085 nan 8.300 nan 0.000 0.483 140 Y N 3.549 124.006 120.300 0.262 0.000 2.441 140 Y HA 0.580 5.129 4.550 -0.002 0.000 0.334 140 Y C -3.060 173.089 175.900 0.415 0.000 1.061 140 Y CA -2.733 55.565 58.100 0.330 0.000 1.032 140 Y CB 2.489 41.076 38.460 0.213 0.000 1.266 140 Y HN 0.450 nan 8.280 nan 0.000 0.441 141 P HA 0.266 nan 4.420 nan 0.000 0.276 141 P C -0.039 177.216 177.300 -0.075 0.000 1.261 141 P CA -0.255 62.462 63.100 -0.639 0.000 0.800 141 P CB 0.871 32.216 31.700 -0.591 0.000 1.066 142 G N -0.389 108.151 108.800 -0.434 0.000 3.471 142 G HA2 0.437 4.396 3.960 -0.001 0.000 0.254 142 G HA3 0.437 4.396 3.960 -0.001 0.000 0.254 142 G C -0.202 174.640 174.900 -0.098 0.000 1.199 142 G CA 0.039 44.706 45.100 -0.721 0.000 1.683 142 G HN 0.639 nan 8.290 nan 0.000 0.625 143 A N -0.056 122.862 122.820 0.162 0.000 2.427 143 A HA 0.769 5.088 4.320 -0.001 0.000 0.298 143 A C -0.635 176.930 177.584 -0.031 0.000 1.036 143 A CA -0.525 51.547 52.037 0.059 0.000 0.701 143 A CB 1.766 20.740 19.000 -0.043 0.000 1.250 143 A HN 1.086 nan 8.150 nan 0.000 0.412 144 V N -0.955 118.888 119.914 -0.117 0.000 3.078 144 V HA 0.896 5.015 4.120 -0.001 0.000 0.311 144 V C -0.224 175.799 176.094 -0.118 0.000 1.138 144 V CA -0.631 61.538 62.300 -0.218 0.000 1.007 144 V CB 1.509 33.037 31.823 -0.492 0.000 1.045 144 V HN 0.763 nan 8.190 nan 0.000 0.432 145 T N 1.834 116.321 114.554 -0.112 0.000 2.859 145 T HA 0.723 5.072 4.350 -0.001 0.000 0.281 145 T C -0.687 173.962 174.700 -0.085 0.000 1.005 145 T CA -0.316 61.742 62.100 -0.070 0.000 1.025 145 T CB 1.525 70.358 68.868 -0.057 0.000 0.977 145 T HN 0.774 nan 8.240 nan 0.000 0.458 146 V N 2.514 122.399 119.914 -0.048 0.000 2.483 146 V HA 0.795 4.914 4.120 -0.001 0.000 0.297 146 V C -0.176 175.893 176.094 -0.042 0.000 1.027 146 V CA -0.960 61.292 62.300 -0.081 0.000 0.855 146 V CB 1.342 33.143 31.823 -0.037 0.000 0.995 146 V HN 1.046 nan 8.190 nan 0.000 0.424 147 A N 4.262 127.005 122.820 -0.127 0.000 2.355 147 A HA 0.868 5.187 4.320 -0.001 0.000 0.317 147 A C -1.525 175.972 177.584 -0.144 0.000 1.094 147 A CA -0.507 51.505 52.037 -0.042 0.000 0.764 147 A CB 0.930 19.911 19.000 -0.031 0.000 1.230 147 A HN 0.770 nan 8.150 nan 0.000 0.448 148 W N 1.895 123.212 121.300 0.028 0.000 2.496 148 W HA 0.600 5.259 4.660 -0.002 0.000 0.327 148 W C -0.036 176.505 176.519 0.037 0.000 1.086 148 W CA -0.287 57.090 57.345 0.052 0.000 1.222 148 W CB 1.698 31.208 29.460 0.084 0.000 1.304 148 W HN 0.375 nan 8.180 nan 0.000 0.547 149 K N 2.226 122.786 120.400 0.265 0.000 2.324 149 K HA 0.720 5.040 4.320 -0.001 0.000 0.253 149 K C -0.803 175.840 176.600 0.073 0.000 0.932 149 K CA -0.956 55.396 56.287 0.109 0.000 0.799 149 K CB 1.871 34.379 32.500 0.013 0.000 1.154 149 K HN 0.488 nan 8.250 nan 0.000 0.425 150 A N 3.109 125.828 122.820 -0.167 0.000 2.260 150 A HA 0.486 4.806 4.320 -0.001 0.000 0.314 150 A C 0.099 177.325 177.584 -0.596 0.000 1.257 150 A CA -0.075 51.544 52.037 -0.695 0.000 0.871 150 A CB 0.100 18.576 19.000 -0.873 0.000 1.166 150 A HN 0.869 nan 8.150 nan 0.000 0.522 151 D N 1.084 121.173 120.400 -0.518 0.000 3.845 151 D HA -0.210 4.429 4.640 -0.001 0.000 0.144 151 D C 0.473 176.685 176.300 -0.146 0.000 0.889 151 D CA 2.231 56.090 54.000 -0.236 0.000 1.096 151 D CB -1.168 39.545 40.800 -0.144 0.000 0.515 151 D HN 1.047 nan 8.370 nan 0.000 0.525 152 S N 0.187 115.824 115.700 -0.105 0.000 2.139 152 S HA 0.577 5.046 4.470 -0.001 0.000 0.183 152 S C -0.404 174.160 174.600 -0.059 0.000 1.473 152 S CA 0.115 58.275 58.200 -0.067 0.000 1.263 152 S CB 0.694 63.867 63.200 -0.045 0.000 1.170 152 S HN 0.705 nan 8.310 nan 0.000 0.430 153 S N 0.202 115.858 115.700 -0.072 0.000 2.552 153 S HA 0.698 5.167 4.470 -0.001 0.000 0.272 153 S C -3.482 171.095 174.600 -0.038 0.000 1.150 153 S CA -1.318 56.850 58.200 -0.053 0.000 0.849 153 S CB 1.047 64.211 63.200 -0.060 0.000 1.113 153 S HN 0.218 nan 8.310 nan 0.000 0.458 154 P HA 0.423 nan 4.420 nan 0.000 0.272 154 P C -1.014 176.313 177.300 0.045 0.000 1.230 154 P CA -0.403 62.716 63.100 0.031 0.000 0.788 154 P CB 0.621 32.339 31.700 0.030 0.000 0.949 155 V N 2.683 122.658 119.914 0.102 0.000 2.532 155 V HA 0.179 4.299 4.120 -0.001 0.000 0.294 155 V C 1.098 177.265 176.094 0.121 0.000 1.036 155 V CA -0.241 62.128 62.300 0.116 0.000 0.876 155 V CB 1.356 33.290 31.823 0.185 0.000 1.012 155 V HN 0.575 nan 8.190 nan 0.000 0.432 156 K N 3.975 124.422 120.400 0.078 0.000 2.161 156 K HA 0.470 4.789 4.320 -0.001 0.000 0.205 156 K C 1.143 177.765 176.600 0.037 0.000 1.035 156 K CA 0.878 57.206 56.287 0.067 0.000 0.970 156 K CB 0.118 32.651 32.500 0.055 0.000 0.866 156 K HN 0.789 nan 8.250 nan 0.000 0.461 157 A N 0.530 123.367 122.820 0.028 0.000 2.567 157 A HA 0.348 4.667 4.320 -0.001 0.000 0.240 157 A C 0.933 178.505 177.584 -0.021 0.000 1.053 157 A CA 0.866 52.910 52.037 0.011 0.000 0.755 157 A CB -0.932 18.080 19.000 0.020 0.000 0.978 157 A HN 0.790 nan 8.150 nan 0.000 0.507 158 G N 0.897 109.675 108.800 -0.036 0.000 2.157 158 G HA2 -0.129 3.830 3.960 -0.001 0.000 0.248 158 G HA3 -0.129 3.830 3.960 -0.001 0.000 0.248 158 G C 0.093 174.915 174.900 -0.129 0.000 0.979 158 G CA 0.101 45.156 45.100 -0.076 0.000 0.650 158 G HN 1.479 nan 8.290 nan 0.000 0.529 159 V N 0.428 120.283 119.914 -0.099 0.000 2.439 159 V HA 0.634 4.753 4.120 -0.001 0.000 0.282 159 V C 0.212 176.311 176.094 0.008 0.000 1.039 159 V CA -0.304 61.934 62.300 -0.103 0.000 0.913 159 V CB 1.633 33.435 31.823 -0.036 0.000 0.983 159 V HN 0.368 nan 8.190 nan 0.000 0.460 160 E N 2.138 122.372 120.200 0.057 0.000 2.246 160 E HA 0.591 4.940 4.350 -0.001 0.000 0.266 160 E C -1.027 175.698 176.600 0.208 0.000 0.880 160 E CA -0.459 56.004 56.400 0.106 0.000 0.762 160 E CB 2.311 32.045 29.700 0.057 0.000 1.180 160 E HN 0.688 nan 8.360 nan 0.000 0.416 161 T N 1.461 116.128 114.554 0.188 0.000 2.863 161 T HA 0.385 4.735 4.350 -0.001 0.000 0.285 161 T C -0.206 174.600 174.700 0.178 0.000 1.009 161 T CA -0.844 61.385 62.100 0.214 0.000 0.989 161 T CB 1.469 70.452 68.868 0.191 0.000 1.004 161 T HN 0.554 nan 8.240 nan 0.000 0.455 162 T N 0.081 114.751 114.554 0.195 0.000 2.899 162 T HA 0.505 4.855 4.350 -0.001 0.000 0.284 162 T C 0.756 175.546 174.700 0.150 0.000 1.004 162 T CA -0.814 61.386 62.100 0.166 0.000 1.043 162 T CB 0.443 69.421 68.868 0.184 0.000 1.013 162 T HN 0.688 nan 8.240 nan 0.000 0.518 163 T N 0.792 115.424 114.554 0.130 0.000 2.856 163 T HA 0.382 4.731 4.350 -0.001 0.000 0.306 163 T C -2.306 172.503 174.700 0.181 0.000 1.062 163 T CA -1.264 60.916 62.100 0.133 0.000 1.083 163 T CB -0.217 68.715 68.868 0.107 0.000 0.984 163 T HN 0.664 nan 8.240 nan 0.000 0.542 164 P HA 0.372 nan 4.420 nan 0.000 0.278 164 P C -0.769 176.710 177.300 0.298 0.000 1.238 164 P CA -0.519 62.770 63.100 0.315 0.000 0.794 164 P CB 1.077 33.017 31.700 0.400 0.000 0.955 165 S N 0.638 116.510 115.700 0.286 0.000 2.526 165 S HA 0.299 4.768 4.470 -0.001 0.000 0.293 165 S C -0.567 174.056 174.600 0.037 0.000 1.092 165 S CA -0.778 57.536 58.200 0.190 0.000 0.980 165 S CB 1.030 64.292 63.200 0.102 0.000 1.048 165 S HN 0.320 nan 8.310 nan 0.000 0.483 166 K N 2.940 123.253 120.400 -0.144 0.000 2.339 166 K HA 0.213 4.532 4.320 -0.001 0.000 0.286 166 K C 0.238 176.645 176.600 -0.322 0.000 1.050 166 K CA -0.134 55.803 56.287 -0.583 0.000 0.956 166 K CB 0.462 32.665 32.500 -0.495 0.000 0.990 166 K HN 0.653 nan 8.250 nan 0.000 0.475 167 Q N 0.933 120.521 119.800 -0.353 0.000 2.397 167 Q HA 0.115 4.455 4.340 -0.001 0.000 0.193 167 Q C 0.359 176.262 176.000 -0.162 0.000 1.083 167 Q CA -0.473 55.212 55.803 -0.197 0.000 1.108 167 Q CB 0.571 29.204 28.738 -0.174 0.000 1.172 167 Q HN 0.571 nan 8.270 nan 0.000 0.617 171 N N -0.295 118.296 118.700 -0.181 0.000 2.955 171 N HA -0.170 4.569 4.740 -0.001 0.000 0.230 171 N C -0.422 174.940 175.510 -0.248 0.000 0.891 171 N CA 1.467 54.386 53.050 -0.218 0.000 1.002 171 N CB -0.987 37.399 38.487 -0.169 0.000 1.063 171 N HN 0.634 nan 8.380 nan 0.000 0.601 172 K N -0.624 119.650 120.400 -0.209 0.000 2.362 172 K HA 0.457 4.776 4.320 -0.001 0.000 0.245 172 K C -0.240 176.130 176.600 -0.383 0.000 1.040 172 K CA -0.210 56.006 56.287 -0.118 0.000 0.961 172 K CB 0.411 32.880 32.500 -0.053 0.000 1.252 172 K HN -0.017 nan 8.250 nan 0.000 0.503 173 Y N -0.824 119.218 120.300 -0.430 0.000 2.562 173 Y HA 0.578 5.126 4.550 -0.002 0.000 0.343 173 Y C -0.265 175.071 175.900 -0.940 0.000 1.025 173 Y CA -0.849 56.842 58.100 -0.682 0.000 1.082 173 Y CB 2.215 40.190 38.460 -0.808 0.000 1.264 173 Y HN 0.588 nan 8.280 nan 0.000 0.478 174 A N 0.893 123.528 122.820 -0.309 0.000 2.469 174 A HA 1.001 5.320 4.320 -0.001 0.000 0.299 174 A C -1.420 176.324 177.584 0.267 0.000 1.098 174 A CA -0.191 51.845 52.037 -0.001 0.000 0.737 174 A CB 1.471 20.485 19.000 0.024 0.000 1.312 174 A HN 1.058 nan 8.150 nan 0.000 0.414 175 A N 0.007 123.051 122.820 0.374 0.000 2.599 175 A HA 0.928 5.247 4.320 -0.001 0.000 0.290 175 A C -0.494 177.211 177.584 0.202 0.000 1.101 175 A CA 0.137 52.351 52.037 0.295 0.000 0.674 175 A CB 1.047 20.250 19.000 0.339 0.000 1.277 175 A HN 2.343 nan 8.150 nan 0.000 0.419 176 S N -0.466 115.335 115.700 0.169 0.000 2.546 176 S HA 0.841 5.310 4.470 -0.001 0.000 0.274 176 S C -0.711 173.958 174.600 0.115 0.000 1.121 176 S CA -0.411 57.844 58.200 0.092 0.000 0.887 176 S CB 1.644 64.884 63.200 0.067 0.000 1.094 176 S HN 1.602 nan 8.310 nan 0.000 0.474 177 S N 0.609 116.337 115.700 0.046 0.000 2.536 177 S HA 0.756 5.226 4.470 -0.001 0.000 0.287 177 S C -2.050 172.608 174.600 0.097 0.000 1.101 177 S CA -0.524 57.817 58.200 0.234 0.000 0.950 177 S CB 0.644 64.115 63.200 0.451 0.000 1.056 177 S HN 0.617 nan 8.310 nan 0.000 0.481 178 Y N 2.706 123.101 120.300 0.159 0.000 2.376 178 Y HA 0.619 5.168 4.550 -0.001 0.000 0.340 178 Y C -0.486 175.205 175.900 -0.348 0.000 0.965 178 Y CA -0.875 57.197 58.100 -0.046 0.000 1.078 178 Y CB 1.687 40.124 38.460 -0.038 0.000 1.193 178 Y HN 0.517 nan 8.280 nan 0.000 0.452 179 L N 3.025 123.931 121.223 -0.528 0.000 2.294 179 L HA 0.591 4.930 4.340 -0.001 0.000 0.283 179 L C -0.554 176.102 176.870 -0.356 0.000 1.015 179 L CA -0.206 54.233 54.840 -0.669 0.000 0.831 179 L CB 1.144 42.431 42.059 -1.285 0.000 1.217 179 L HN 0.517 nan 8.230 nan 0.000 0.420 180 S N 6.014 121.580 115.700 -0.224 0.000 2.499 180 S HA 0.671 5.140 4.470 -0.001 0.000 0.275 180 S C -0.254 174.266 174.600 -0.134 0.000 1.257 180 S CA -0.345 57.764 58.200 -0.151 0.000 1.050 180 S CB 0.389 63.529 63.200 -0.100 0.000 0.937 180 S HN 0.547 nan 8.310 nan 0.000 0.490 181 L N 1.968 123.121 121.223 -0.116 0.000 2.327 181 L HA 0.555 4.894 4.340 -0.001 0.000 0.258 181 L C 0.592 177.457 176.870 -0.009 0.000 1.024 181 L CA -1.080 53.732 54.840 -0.046 0.000 0.825 181 L CB 2.149 44.179 42.059 -0.048 0.000 1.386 181 L HN 0.615 nan 8.230 nan 0.000 0.417 182 T N -2.780 111.798 114.554 0.041 0.000 2.899 182 T HA 0.200 4.550 4.350 -0.001 0.000 0.295 182 T C -2.042 172.714 174.700 0.095 0.000 1.033 182 T CA -1.442 60.688 62.100 0.050 0.000 1.084 182 T CB 1.191 70.093 68.868 0.056 0.000 0.979 182 T HN 0.318 nan 8.240 nan 0.000 0.532 183 P HA -0.130 nan 4.420 nan 0.000 0.217 183 P C 1.272 178.684 177.300 0.186 0.000 1.151 183 P CA 1.187 64.377 63.100 0.150 0.000 0.849 183 P CB 0.053 31.811 31.700 0.098 0.000 0.787 184 E N -0.609 119.662 120.200 0.119 0.000 2.058 184 E HA -0.218 4.131 4.350 -0.001 0.000 0.194 184 E C 2.192 178.860 176.600 0.113 0.000 0.997 184 E CA 1.299 57.754 56.400 0.092 0.000 0.801 184 E CB -0.684 29.051 29.700 0.057 0.000 0.746 184 E HN 0.385 nan 8.360 nan 0.000 0.450 185 Q N -0.376 119.518 119.800 0.156 0.000 2.050 185 Q HA -0.165 4.174 4.340 -0.001 0.000 0.202 185 Q C 1.970 178.185 176.000 0.358 0.000 0.980 185 Q CA 1.293 57.234 55.803 0.230 0.000 0.840 185 Q CB -0.424 28.465 28.738 0.252 0.000 0.898 185 Q HN 0.504 nan 8.270 nan 0.000 0.424 186 W N 1.894 123.270 121.300 0.126 0.000 2.304 186 W HA -0.277 4.383 4.660 -0.001 0.000 0.315 186 W C 1.119 177.760 176.519 0.203 0.000 1.233 186 W CA 1.427 58.843 57.345 0.118 0.000 1.261 186 W CB 0.006 29.460 29.460 -0.011 0.000 1.150 186 W HN 0.062 nan 8.180 nan 0.000 0.494 187 K N 0.251 120.639 120.400 -0.021 0.000 2.459 187 K HA -0.021 4.298 4.320 -0.001 0.000 0.193 187 K C 2.044 178.572 176.600 -0.121 0.000 1.030 187 K CA 0.930 57.116 56.287 -0.168 0.000 1.026 187 K CB 0.209 32.693 32.500 -0.026 0.000 0.809 187 K HN 0.047 nan 8.250 nan 0.000 0.504 188 S N -0.127 115.528 115.700 -0.075 0.000 2.341 188 S HA -0.008 4.462 4.470 -0.001 0.000 0.216 188 S C 0.769 175.228 174.600 -0.235 0.000 1.034 188 S CA 0.492 58.586 58.200 -0.177 0.000 0.964 188 S CB -0.193 62.840 63.200 -0.277 0.000 0.882 188 S HN 0.313 nan 8.310 nan 0.000 0.469 189 H N 1.427 120.466 119.070 -0.051 0.000 2.707 189 H HA 0.272 4.827 4.556 -0.001 0.000 0.359 189 H C 0.984 176.195 175.328 -0.195 0.000 1.113 189 H CA 0.290 56.245 56.048 -0.156 0.000 1.422 189 H CB 0.528 30.095 29.762 -0.324 0.000 1.443 189 H HN 0.206 nan 8.280 nan 0.000 0.591 190 R N 0.895 121.364 120.500 -0.052 0.000 2.275 190 R HA 0.026 4.365 4.340 -0.001 0.000 0.199 190 R C 0.284 176.529 176.300 -0.093 0.000 0.989 190 R CA 0.370 56.416 56.100 -0.089 0.000 1.016 190 R CB 0.386 30.649 30.300 -0.061 0.000 0.918 190 R HN 0.599 nan 8.270 nan 0.000 0.473 191 S N -1.466 114.164 115.700 -0.118 0.000 2.588 191 S HA 0.468 4.937 4.470 -0.001 0.000 0.269 191 S C -1.573 172.938 174.600 -0.149 0.000 1.157 191 S CA -0.947 57.226 58.200 -0.046 0.000 0.824 191 S CB 1.274 64.471 63.200 -0.005 0.000 1.126 191 S HN 0.054 nan 8.310 nan 0.000 0.464 192 Y N 0.010 120.404 120.300 0.156 0.000 2.512 192 Y HA 0.744 5.293 4.550 -0.001 0.000 0.348 192 Y C 0.029 176.047 175.900 0.196 0.000 0.990 192 Y CA -0.556 57.684 58.100 0.234 0.000 1.033 192 Y CB 2.840 41.542 38.460 0.405 0.000 1.259 192 Y HN 0.799 nan 8.280 nan 0.000 0.461 193 S N 1.336 117.221 115.700 0.308 0.000 2.594 193 S HA 0.372 4.841 4.470 -0.001 0.000 0.296 193 S C -1.444 173.058 174.600 -0.162 0.000 1.124 193 S CA -0.605 57.635 58.200 0.067 0.000 1.011 193 S CB 1.268 64.467 63.200 -0.003 0.000 1.016 193 S HN 0.743 nan 8.310 nan 0.000 0.485 194 c N 5.236 123.582 118.600 -0.423 0.000 2.273 194 c HA 0.693 5.262 4.570 -0.001 0.000 0.328 194 c C -0.491 173.322 174.090 -0.462 0.000 1.275 194 c CA -0.316 55.498 56.329 -0.858 0.000 1.704 194 c CB -0.599 41.348 42.510 -0.938 0.000 2.326 194 c HN 0.912 nan 8.230 nan 0.000 0.517 195 Q N 5.064 124.607 119.800 -0.427 0.000 2.290 195 Q HA 0.688 5.027 4.340 -0.001 0.000 0.269 195 Q C -1.758 174.104 176.000 -0.230 0.000 1.016 195 Q CA -0.686 54.965 55.803 -0.253 0.000 0.754 195 Q CB 1.516 30.152 28.738 -0.171 0.000 1.247 195 Q HN 0.480 nan 8.270 nan 0.000 0.451 196 V N 2.477 122.275 119.914 -0.194 0.000 2.357 196 V HA 0.417 4.536 4.120 -0.001 0.000 0.284 196 V C -0.168 175.845 176.094 -0.134 0.000 1.018 196 V CA -0.505 61.686 62.300 -0.181 0.000 0.841 196 V CB 1.483 33.185 31.823 -0.202 0.000 0.991 196 V HN 0.876 nan 8.190 nan 0.000 0.437 197 T N 4.706 119.191 114.554 -0.115 0.000 2.767 197 T HA 0.400 4.749 4.350 -0.001 0.000 0.288 197 T C -0.458 174.206 174.700 -0.059 0.000 0.963 197 T CA -0.146 61.908 62.100 -0.076 0.000 1.019 197 T CB 0.233 69.058 68.868 -0.072 0.000 0.923 197 T HN 0.752 nan 8.240 nan 0.000 0.468 198 H N 3.121 122.105 119.070 -0.143 0.000 3.013 198 H HA 0.135 4.690 4.556 -0.002 0.000 0.326 198 H C -0.395 174.882 175.328 -0.084 0.000 0.973 198 H CA -0.350 55.611 56.048 -0.145 0.000 1.369 198 H CB 0.710 30.375 29.762 -0.162 0.000 1.598 198 H HN 0.697 nan 8.280 nan 0.000 0.518 199 E N 3.019 122.939 120.200 -0.468 0.000 2.297 199 E HA -0.199 4.150 4.350 -0.001 0.000 0.228 199 E C 0.657 177.173 176.600 -0.140 0.000 1.213 199 E CA 1.229 57.438 56.400 -0.319 0.000 0.712 199 E CB -1.580 27.910 29.700 -0.349 0.000 1.202 199 E HN 1.169 nan 8.360 nan 0.000 0.376 204 T N 2.718 117.257 114.554 -0.024 0.000 2.771 204 T HA 0.580 4.930 4.350 -0.001 0.000 0.281 204 T C -0.216 174.456 174.700 -0.047 0.000 0.982 204 T CA -0.509 61.565 62.100 -0.044 0.000 0.978 204 T CB 1.049 69.885 68.868 -0.054 0.000 0.930 204 T HN 0.380 nan 8.240 nan 0.000 0.447 205 V N 3.226 123.102 119.914 -0.064 0.000 2.472 205 V HA 0.566 4.685 4.120 -0.001 0.000 0.290 205 V C 0.155 176.192 176.094 -0.094 0.000 1.037 205 V CA -0.786 61.472 62.300 -0.069 0.000 0.908 205 V CB 1.609 33.388 31.823 -0.074 0.000 0.985 205 V HN 0.857 nan 8.190 nan 0.000 0.454 206 E N 2.577 122.725 120.200 -0.086 0.000 2.293 206 E HA 0.695 5.045 4.350 -0.001 0.000 0.270 206 E C -1.309 175.235 176.600 -0.093 0.000 0.879 206 E CA -0.883 55.456 56.400 -0.101 0.000 0.756 206 E CB 2.396 32.046 29.700 -0.082 0.000 1.208 206 E HN 0.647 nan 8.360 nan 0.000 0.428 207 K N 0.654 120.987 120.400 -0.111 0.000 2.482 207 K HA 0.570 4.889 4.320 -0.001 0.000 0.257 207 K C -1.546 175.022 176.600 -0.054 0.000 0.969 207 K CA -0.496 55.740 56.287 -0.085 0.000 0.842 207 K CB 2.453 34.889 32.500 -0.105 0.000 1.359 207 K HN 0.370 nan 8.250 nan 0.000 0.441 208 T N 0.646 115.195 114.554 -0.008 0.000 2.909 208 T HA 0.562 4.911 4.350 -0.001 0.000 0.299 208 T C -1.391 173.371 174.700 0.104 0.000 1.073 208 T CA -0.821 61.311 62.100 0.054 0.000 0.999 208 T CB 1.398 70.289 68.868 0.039 0.000 1.098 208 T HN 0.367 nan 8.240 nan 0.000 0.477 209 V N -0.252 119.786 119.914 0.208 0.000 2.604 209 V HA 1.006 5.125 4.120 -0.001 0.000 0.305 209 V C -0.490 175.777 176.094 0.287 0.000 1.043 209 V CA -1.248 61.217 62.300 0.275 0.000 0.888 209 V CB 1.314 33.367 31.823 0.384 0.000 0.995 209 V HN 1.091 nan 8.190 nan 0.000 0.429 210 A N 4.765 127.703 122.820 0.196 0.000 2.291 210 A HA 0.850 5.169 4.320 -0.001 0.000 0.311 210 A C -1.715 175.894 177.584 0.042 0.000 1.224 210 A CA -1.845 50.233 52.037 0.069 0.000 0.821 210 A CB 1.522 20.546 19.000 0.040 0.000 1.172 210 A HN 0.683 nan 8.150 nan 0.000 0.494 211 P HA -0.212 nan 4.420 nan 0.000 0.217 211 P C 1.744 179.012 177.300 -0.053 0.000 1.151 211 P CA 2.112 65.034 63.100 -0.296 0.000 0.849 211 P CB 0.200 31.399 31.700 -0.836 0.000 0.787 212 T N -1.645 112.867 114.554 -0.071 0.000 2.822 212 T HA -0.203 4.146 4.350 -0.001 0.000 0.270 212 T C 1.691 176.407 174.700 0.027 0.000 1.064 212 T CA 1.390 63.477 62.100 -0.021 0.000 1.131 212 T CB -0.390 68.461 68.868 -0.029 0.000 0.858 212 T HN 0.005 nan 8.240 nan 0.000 0.483 213 E N 0.055 120.290 120.200 0.058 0.000 2.075 213 E HA 0.109 4.458 4.350 -0.001 0.000 0.193 213 E C 1.361 178.034 176.600 0.121 0.000 0.950 213 E CA 0.913 57.362 56.400 0.081 0.000 0.859 213 E CB -0.120 29.629 29.700 0.082 0.000 0.846 213 E HN 0.692 nan 8.360 nan 0.000 0.467 214 C N 0.000 119.411 119.300 0.186 0.000 2.653 214 C HA 0.000 4.459 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.162 59.018 0.241 0.000 1.963 214 C CB 0.000 27.891 27.740 0.251 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568