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 3hnn_1_A DATA FIRST_RESID 4 DATA SEQUENCE SKPRDVQVLP IATNTKVLRA RSWSRLRFEI EYALERGTTS NSYVIEGDKT DATA SEQUENCE AIIDPPVESF XKIYLEALQQ TVNLKKLDYV ILGHFSPNRI PTFKALLELA DATA SEQUENCE PQITFVCSLP AAGDLRAAFP DDNLNILPXR GKETLDLGKG HVLKFLPIPS DATA SEQUENCE PRWPAGLCTY DVQTQILYTD KIFGAHICGD DVFDDNWESF KEDQRYYFNC DATA SEQUENCE LXAPHAIHVE AALEKISDLQ VRLYAVGHGP LVRTSLIALT QAYADWSKAQ DATA SEQUENCE KLEHHHH 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 173.988 174.600 -1.020 0.000 1.055 4 S CA 0.000 57.725 58.200 -0.791 0.000 1.107 4 S CB 0.000 62.555 63.200 -1.075 0.000 0.593 5 K N 1.134 121.234 120.400 -0.501 0.000 2.826 5 K HA 0.238 4.431 4.320 -0.213 0.000 0.195 5 K C -2.084 174.569 176.600 0.088 0.000 1.516 5 K CA -0.140 56.002 56.287 -0.241 0.000 1.213 5 K CB 0.055 32.467 32.500 -0.147 0.000 1.762 5 K HN 0.361 nan 8.250 nan 0.000 0.583 6 P HA 0.186 nan 4.420 nan 0.000 0.276 6 P C -1.058 176.411 177.300 0.283 0.000 1.261 6 P CA -0.241 62.959 63.100 0.167 0.000 0.800 6 P CB 0.720 32.484 31.700 0.108 0.000 1.066 7 R N 1.170 121.814 120.500 0.240 0.000 2.442 7 R HA 0.255 4.467 4.340 -0.213 0.000 0.291 7 R C 0.243 176.671 176.300 0.213 0.000 1.069 7 R CA 0.175 56.434 56.100 0.265 0.000 1.022 7 R CB 0.119 30.584 30.300 0.276 0.000 0.976 7 R HN 0.631 nan 8.270 nan 0.000 0.443 8 D N 0.258 120.767 120.400 0.181 0.000 2.636 8 D HA 0.358 4.870 4.640 -0.213 0.000 0.275 8 D C -1.154 175.166 176.300 0.034 0.000 1.130 8 D CA -0.775 53.294 54.000 0.116 0.000 1.031 8 D CB 1.105 41.983 40.800 0.130 0.000 1.451 8 D HN 0.128 nan 8.370 nan 0.000 0.505 9 V N 0.281 120.204 119.914 0.014 0.000 2.444 9 V HA 0.388 4.380 4.120 -0.213 0.000 0.294 9 V C -0.531 175.545 176.094 -0.029 0.000 1.022 9 V CA -0.791 61.487 62.300 -0.037 0.000 0.850 9 V CB 1.196 33.007 31.823 -0.019 0.000 0.992 9 V HN 0.597 nan 8.190 nan 0.000 0.426 10 Q N 3.745 123.510 119.800 -0.058 0.000 2.331 10 Q HA 0.604 4.816 4.340 -0.213 0.000 0.257 10 Q C -1.440 174.522 176.000 -0.064 0.000 0.957 10 Q CA -0.358 55.419 55.803 -0.044 0.000 0.923 10 Q CB 1.716 30.424 28.738 -0.050 0.000 1.212 10 Q HN 0.625 nan 8.270 nan 0.000 0.443 11 V N 5.559 125.450 119.914 -0.039 0.000 2.417 11 V HA 0.575 4.567 4.120 -0.213 0.000 0.291 11 V C -0.685 175.397 176.094 -0.020 0.000 1.024 11 V CA -0.758 61.518 62.300 -0.041 0.000 0.861 11 V CB 1.451 33.255 31.823 -0.033 0.000 0.985 11 V HN 0.718 nan 8.190 nan 0.000 0.436 12 L N 7.438 128.651 121.223 -0.016 0.000 2.482 12 L HA 0.705 4.917 4.340 -0.213 0.000 0.263 12 L C -2.752 174.150 176.870 0.054 0.000 0.957 12 L CA -1.445 53.408 54.840 0.021 0.000 0.836 12 L CB 3.135 45.204 42.059 0.016 0.000 1.324 12 L HN 0.387 nan 8.230 nan 0.000 0.406 13 P HA 0.286 nan 4.420 nan 0.000 0.271 13 P C 0.279 177.675 177.300 0.160 0.000 1.216 13 P CA 0.068 63.227 63.100 0.098 0.000 0.771 13 P CB 0.498 32.245 31.700 0.078 0.000 0.864 14 I N -0.368 120.313 120.570 0.186 0.000 4.456 14 I HA 0.655 4.697 4.170 -0.213 0.000 0.329 14 I C 0.392 176.616 176.117 0.179 0.000 1.313 14 I CA -0.193 61.276 61.300 0.281 0.000 1.205 14 I CB 0.595 38.799 38.000 0.340 0.000 1.179 14 I HN 0.241 nan 8.210 nan 0.000 0.419 15 A N 0.648 123.546 122.820 0.130 0.000 2.536 15 A HA 0.598 4.791 4.320 -0.213 0.000 0.293 15 A C -0.445 177.194 177.584 0.091 0.000 1.119 15 A CA -0.401 51.688 52.037 0.087 0.000 0.654 15 A CB 0.259 19.305 19.000 0.077 0.000 1.291 15 A HN 0.053 nan 8.150 nan 0.000 0.439 16 T N 2.075 116.683 114.554 0.091 0.000 2.822 16 T HA 0.213 4.436 4.350 -0.213 0.000 0.288 16 T C 0.731 175.520 174.700 0.149 0.000 0.991 16 T CA 1.670 63.840 62.100 0.116 0.000 1.176 16 T CB -0.852 68.087 68.868 0.117 0.000 0.951 16 T HN 0.795 nan 8.240 nan 0.000 0.526 17 N N 0.303 119.047 118.700 0.073 0.000 2.753 17 N HA -0.164 4.448 4.740 -0.213 0.000 0.251 17 N C -0.613 174.871 175.510 -0.043 0.000 1.097 17 N CA 0.828 53.866 53.050 -0.021 0.000 0.786 17 N CB -0.859 37.532 38.487 -0.159 0.000 1.137 17 N HN 0.548 nan 8.380 nan 0.000 0.566 18 T N 0.407 114.987 114.554 0.043 0.000 2.824 18 T HA 0.511 4.733 4.350 -0.213 0.000 0.282 18 T C -0.286 174.487 174.700 0.121 0.000 0.993 18 T CA -0.597 61.557 62.100 0.091 0.000 0.967 18 T CB 2.364 71.326 68.868 0.156 0.000 0.960 18 T HN 0.012 nan 8.240 nan 0.000 0.441 19 K N 1.246 121.724 120.400 0.131 0.000 2.385 19 K HA 0.762 4.954 4.320 -0.213 0.000 0.248 19 K C -1.216 175.463 176.600 0.132 0.000 0.955 19 K CA -0.969 55.383 56.287 0.109 0.000 0.816 19 K CB 2.948 35.476 32.500 0.046 0.000 1.250 19 K HN 0.344 nan 8.250 nan 0.000 0.434 20 V N 3.008 122.948 119.914 0.042 0.000 2.547 20 V HA 0.448 4.441 4.120 -0.213 0.000 0.299 20 V C -1.507 174.481 176.094 -0.176 0.000 1.040 20 V CA -0.871 61.332 62.300 -0.162 0.000 0.913 20 V CB 1.251 32.952 31.823 -0.204 0.000 0.992 20 V HN 0.510 nan 8.190 nan 0.000 0.449 21 L N 7.574 128.654 121.223 -0.239 0.000 2.295 21 L HA 0.594 4.806 4.340 -0.213 0.000 0.281 21 L C 0.280 177.018 176.870 -0.220 0.000 1.018 21 L CA -0.009 54.743 54.840 -0.146 0.000 0.841 21 L CB 1.374 43.428 42.059 -0.009 0.000 1.218 21 L HN 0.523 nan 8.230 nan 0.000 0.424 22 R N 2.978 123.350 120.500 -0.214 0.000 2.215 22 R HA 0.654 4.866 4.340 -0.213 0.000 0.337 22 R C -0.260 175.876 176.300 -0.273 0.000 1.010 22 R CA -0.588 55.359 56.100 -0.254 0.000 0.871 22 R CB 1.299 31.464 30.300 -0.224 0.000 1.134 22 R HN 0.639 nan 8.270 nan 0.000 0.477 23 A N 4.755 127.323 122.820 -0.421 0.000 2.354 23 A HA 0.304 4.497 4.320 -0.213 0.000 0.281 23 A C 0.015 177.118 177.584 -0.803 0.000 1.174 23 A CA -0.396 51.222 52.037 -0.697 0.000 0.828 23 A CB 0.381 18.687 19.000 -1.158 0.000 1.099 23 A HN 0.669 nan 8.150 nan 0.000 0.516 24 R N 1.525 121.774 120.500 -0.418 0.000 2.637 24 R HA 0.658 4.870 4.340 -0.213 0.000 0.291 24 R C -0.782 175.545 176.300 0.045 0.000 0.963 24 R CA -0.444 55.518 56.100 -0.230 0.000 0.901 24 R CB 2.079 32.213 30.300 -0.276 0.000 1.160 24 R HN 0.623 nan 8.270 nan 0.000 0.457 25 S N 1.207 116.933 115.700 0.044 0.000 2.594 25 S HA 0.242 4.584 4.470 -0.213 0.000 0.296 25 S C -0.308 174.231 174.600 -0.101 0.000 1.124 25 S CA -0.756 57.505 58.200 0.102 0.000 1.011 25 S CB 0.558 63.871 63.200 0.189 0.000 1.016 25 S HN 0.700 nan 8.310 nan 0.000 0.485 26 W N 3.545 124.905 121.300 0.101 0.000 2.800 26 W HA 0.148 4.683 4.660 -0.208 0.000 0.249 26 W C 1.276 177.827 176.519 0.054 0.000 1.294 26 W CA 0.179 57.572 57.345 0.080 0.000 1.402 26 W CB -0.019 29.480 29.460 0.065 0.000 1.126 26 W HN 0.709 nan 8.180 nan 0.000 0.652 27 S N 0.661 116.455 115.700 0.158 0.000 2.715 27 S HA 0.592 4.935 4.470 -0.213 0.000 0.307 27 S C 0.155 174.686 174.600 -0.115 0.000 1.119 27 S CA -1.271 56.955 58.200 0.042 0.000 0.937 27 S CB 1.358 64.570 63.200 0.020 0.000 1.150 27 S HN 0.072 nan 8.310 nan 0.000 0.521 28 R N 0.004 120.366 120.500 -0.231 0.000 2.698 28 R HA 0.134 4.346 4.340 -0.213 0.000 0.266 28 R C -0.009 175.835 176.300 -0.759 0.000 1.026 28 R CA -0.278 55.474 56.100 -0.580 0.000 1.102 28 R CB -0.526 29.456 30.300 -0.530 0.000 0.978 28 R HN 0.657 nan 8.270 nan 0.000 0.436 29 L N 1.011 121.522 121.223 -1.186 0.000 2.307 29 L HA 0.234 4.446 4.340 -0.213 0.000 0.211 29 L C 0.625 177.067 176.870 -0.713 0.000 1.099 29 L CA 1.271 55.631 54.840 -0.800 0.000 0.816 29 L CB -0.109 41.573 42.059 -0.629 0.000 0.952 29 L HN 0.604 nan 8.230 nan 0.000 0.455 30 R N -2.002 117.964 120.500 -0.888 0.000 2.740 30 R HA 0.263 4.475 4.340 -0.213 0.000 0.273 30 R C -1.279 174.770 176.300 -0.418 0.000 0.998 30 R CA -0.603 55.217 56.100 -0.468 0.000 0.900 30 R CB 1.123 31.365 30.300 -0.096 0.000 1.223 30 R HN -0.224 nan 8.270 nan 0.000 0.466 31 F N 2.062 121.995 119.950 -0.027 0.000 2.661 31 F HA 0.235 4.634 4.527 -0.213 0.000 0.356 31 F C 0.634 176.476 175.800 0.070 0.000 1.244 31 F CA 0.243 58.256 58.000 0.021 0.000 1.290 31 F CB 0.243 39.243 39.000 -0.000 0.000 1.677 31 F HN -0.010 nan 8.300 nan 0.000 0.649 32 E N 0.608 120.954 120.200 0.242 0.000 2.416 32 E HA 0.286 4.508 4.350 -0.213 0.000 0.273 32 E C 1.291 177.981 176.600 0.150 0.000 0.935 32 E CA -0.627 55.880 56.400 0.178 0.000 0.784 32 E CB 1.814 31.597 29.700 0.139 0.000 1.301 32 E HN 0.392 nan 8.360 nan 0.000 0.454 33 I N -1.806 118.808 120.570 0.073 0.000 2.423 33 I HA -0.268 3.775 4.170 -0.213 0.000 0.254 33 I C 1.260 177.415 176.117 0.063 0.000 1.151 33 I CA 1.396 62.748 61.300 0.086 0.000 1.421 33 I CB -0.305 37.719 38.000 0.040 0.000 1.079 33 I HN 0.321 nan 8.210 nan 0.000 0.431 34 E N 0.846 120.946 120.200 -0.166 0.000 2.209 34 E HA -0.188 4.034 4.350 -0.213 0.000 0.196 34 E C 1.166 177.570 176.600 -0.326 0.000 0.993 34 E CA 1.529 57.704 56.400 -0.376 0.000 0.819 34 E CB -0.374 28.816 29.700 -0.850 0.000 0.745 34 E HN 0.739 nan 8.360 nan 0.000 0.477 35 Y N -1.139 119.180 120.300 0.032 0.000 2.524 35 Y HA 0.427 4.852 4.550 -0.209 0.000 0.266 35 Y C 1.584 177.529 175.900 0.076 0.000 1.180 35 Y CA -0.018 58.090 58.100 0.013 0.000 1.244 35 Y CB 0.134 38.533 38.460 -0.102 0.000 1.125 35 Y HN 0.021 nan 8.280 nan 0.000 0.524 36 A N -0.195 122.761 122.820 0.228 0.000 2.167 36 A HA 0.046 4.238 4.320 -0.213 0.000 0.214 36 A C 1.752 179.342 177.584 0.009 0.000 1.151 36 A CA 0.704 52.823 52.037 0.138 0.000 0.735 36 A CB -0.607 18.491 19.000 0.163 0.000 0.802 36 A HN 0.515 nan 8.150 nan 0.000 0.467 37 L N -0.517 120.670 121.223 -0.059 0.000 2.610 37 L HA 0.001 4.213 4.340 -0.213 0.000 0.232 37 L C 0.069 176.957 176.870 0.029 0.000 1.149 37 L CA 0.047 54.830 54.840 -0.096 0.000 0.872 37 L CB -0.422 41.537 42.059 -0.167 0.000 0.992 37 L HN 0.327 nan 8.230 nan 0.000 0.447 38 E N 0.814 121.067 120.200 0.089 0.000 2.252 38 E HA -0.247 3.975 4.350 -0.213 0.000 0.218 38 E C 0.467 177.146 176.600 0.131 0.000 1.253 38 E CA 0.546 57.012 56.400 0.110 0.000 0.705 38 E CB -1.315 28.436 29.700 0.085 0.000 1.172 38 E HN 0.560 nan 8.360 nan 0.000 0.369 39 R N -0.420 120.178 120.500 0.163 0.000 2.565 39 R HA 0.312 4.524 4.340 -0.213 0.000 0.347 39 R C 1.107 177.521 176.300 0.190 0.000 1.010 39 R CA 0.300 56.510 56.100 0.183 0.000 1.126 39 R CB 1.102 31.508 30.300 0.177 0.000 1.331 39 R HN 0.407 nan 8.270 nan 0.000 0.552 40 G N 0.532 109.444 108.800 0.186 0.000 2.645 40 G HA2 -0.291 3.541 3.960 -0.213 0.000 0.239 40 G HA3 -0.291 3.541 3.960 -0.213 0.000 0.239 40 G C -0.296 174.726 174.900 0.202 0.000 1.331 40 G CA -0.001 45.182 45.100 0.139 0.000 0.890 40 G HN 0.237 nan 8.290 nan 0.000 0.572 41 T N -1.759 112.885 114.554 0.150 0.000 2.739 41 T HA 0.829 5.051 4.350 -0.213 0.000 0.303 41 T C -0.198 174.588 174.700 0.143 0.000 1.389 41 T CA 1.235 63.501 62.100 0.276 0.000 1.001 41 T CB 1.404 70.598 68.868 0.544 0.000 1.436 41 T HN 2.374 nan 8.240 nan 0.000 0.500 42 T N -0.464 114.194 114.554 0.173 0.000 2.906 42 T HA 0.786 5.008 4.350 -0.213 0.000 0.295 42 T C -1.035 173.779 174.700 0.189 0.000 1.075 42 T CA -0.658 61.464 62.100 0.037 0.000 1.005 42 T CB 1.790 70.594 68.868 -0.107 0.000 1.136 42 T HN 0.462 nan 8.240 nan 0.000 0.498 43 S N 2.305 117.968 115.700 -0.061 0.000 2.552 43 S HA 0.561 4.903 4.470 -0.213 0.000 0.314 43 S C -0.832 173.625 174.600 -0.238 0.000 1.099 43 S CA -0.910 57.263 58.200 -0.044 0.000 1.070 43 S CB 0.565 63.791 63.200 0.044 0.000 0.998 43 S HN 0.697 nan 8.310 nan 0.000 0.474 44 N N 1.733 120.299 118.700 -0.223 0.000 2.400 44 N HA 0.477 5.090 4.740 -0.213 0.000 0.288 44 N C -0.748 174.547 175.510 -0.359 0.000 1.024 44 N CA -0.319 52.536 53.050 -0.326 0.000 0.894 44 N CB 1.899 40.218 38.487 -0.279 0.000 1.173 44 N HN 0.440 nan 8.380 nan 0.000 0.487 45 S N 1.150 116.564 115.700 -0.477 0.000 2.600 45 S HA 0.742 5.084 4.470 -0.213 0.000 0.300 45 S C -1.533 172.755 174.600 -0.521 0.000 1.087 45 S CA -0.486 57.545 58.200 -0.282 0.000 0.965 45 S CB 0.601 63.757 63.200 -0.074 0.000 1.089 45 S HN 0.388 nan 8.310 nan 0.000 0.496 46 Y N 0.384 120.723 120.300 0.065 0.000 2.576 46 Y HA 0.682 5.102 4.550 -0.217 0.000 0.346 46 Y C -0.500 175.407 175.900 0.012 0.000 1.018 46 Y CA -0.902 57.233 58.100 0.059 0.000 1.050 46 Y CB 1.793 40.318 38.460 0.109 0.000 1.280 46 Y HN 0.340 nan 8.280 nan 0.000 0.474 47 V N 3.659 123.663 119.914 0.151 0.000 2.577 47 V HA 0.476 4.468 4.120 -0.213 0.000 0.303 47 V C -0.716 175.395 176.094 0.029 0.000 1.042 47 V CA -0.811 61.523 62.300 0.057 0.000 0.872 47 V CB 1.771 33.610 31.823 0.026 0.000 0.998 47 V HN 0.553 nan 8.190 nan 0.000 0.423 48 I N 3.726 124.275 120.570 -0.035 0.000 2.389 48 I HA 0.468 4.510 4.170 -0.213 0.000 0.288 48 I C -0.075 175.962 176.117 -0.134 0.000 0.999 48 I CA -0.325 60.908 61.300 -0.111 0.000 1.129 48 I CB 1.889 39.798 38.000 -0.151 0.000 1.288 48 I HN 0.599 nan 8.210 nan 0.000 0.444 49 E N 4.711 124.805 120.200 -0.177 0.000 2.173 49 E HA 0.390 4.612 4.350 -0.213 0.000 0.249 49 E C 0.226 176.725 176.600 -0.169 0.000 0.923 49 E CA -0.300 56.026 56.400 -0.125 0.000 0.754 49 E CB 1.548 31.204 29.700 -0.073 0.000 1.177 49 E HN 0.824 nan 8.360 nan 0.000 0.430 50 G N 1.930 110.654 108.800 -0.128 0.000 3.227 50 G HA2 -0.027 3.805 3.960 -0.213 0.000 0.171 50 G HA3 -0.027 3.805 3.960 -0.213 0.000 0.171 50 G C 0.569 175.477 174.900 0.012 0.000 1.463 50 G CA -0.081 44.998 45.100 -0.035 0.000 1.016 50 G HN 0.318 nan 8.290 nan 0.000 0.594 51 D N 0.256 120.682 120.400 0.043 0.000 2.117 51 D HA 0.034 4.546 4.640 -0.213 0.000 0.198 51 D C 0.869 177.182 176.300 0.022 0.000 0.982 51 D CA 1.059 55.078 54.000 0.032 0.000 0.828 51 D CB 0.173 40.998 40.800 0.042 0.000 0.967 51 D HN 0.169 nan 8.370 nan 0.000 0.464 52 K N -0.122 120.304 120.400 0.043 0.000 2.156 52 K HA 0.439 4.631 4.320 -0.213 0.000 0.250 52 K C -0.479 176.143 176.600 0.037 0.000 0.955 52 K CA -0.423 55.890 56.287 0.044 0.000 0.855 52 K CB 2.064 34.641 32.500 0.127 0.000 1.101 52 K HN -0.201 nan 8.250 nan 0.000 0.434 53 T N 1.051 115.611 114.554 0.010 0.000 2.797 53 T HA 0.535 4.757 4.350 -0.213 0.000 0.279 53 T C -0.946 173.783 174.700 0.048 0.000 0.991 53 T CA -0.658 61.442 62.100 0.001 0.000 0.979 53 T CB 1.471 70.318 68.868 -0.034 0.000 0.943 53 T HN 0.640 nan 8.240 nan 0.000 0.444 54 A N 3.456 126.309 122.820 0.055 0.000 2.365 54 A HA 0.862 5.054 4.320 -0.213 0.000 0.318 54 A C -0.243 177.359 177.584 0.030 0.000 1.091 54 A CA -0.977 51.113 52.037 0.088 0.000 0.763 54 A CB 0.717 19.775 19.000 0.097 0.000 1.248 54 A HN 0.958 nan 8.150 nan 0.000 0.442 55 I N -0.516 120.082 120.570 0.045 0.000 2.525 55 I HA 0.761 4.804 4.170 -0.213 0.000 0.301 55 I C -1.035 175.122 176.117 0.066 0.000 0.992 55 I CA -0.853 60.486 61.300 0.065 0.000 1.162 55 I CB 1.582 39.646 38.000 0.107 0.000 1.332 55 I HN 0.462 nan 8.210 nan 0.000 0.458 56 I N 4.236 124.855 120.570 0.082 0.000 2.418 56 I HA 0.316 4.358 4.170 -0.213 0.000 0.287 56 I C -0.980 175.227 176.117 0.149 0.000 1.008 56 I CA -0.380 60.968 61.300 0.080 0.000 1.104 56 I CB 1.355 39.327 38.000 -0.046 0.000 1.264 56 I HN 0.666 nan 8.210 nan 0.000 0.438 57 D N 4.786 125.268 120.400 0.136 0.000 2.990 57 D HA -0.098 4.414 4.640 -0.213 0.000 0.245 57 D C -2.392 173.915 176.300 0.012 0.000 1.120 57 D CA 0.078 54.144 54.000 0.110 0.000 0.838 57 D CB -0.690 40.179 40.800 0.115 0.000 1.000 57 D HN 0.234 nan 8.370 nan 0.000 0.420 58 P HA 0.116 nan 4.420 nan 0.000 0.265 58 P C -2.056 175.093 177.300 -0.252 0.000 1.193 58 P CA -0.645 62.337 63.100 -0.197 0.000 0.765 58 P CB 0.392 32.198 31.700 0.177 0.000 0.823 59 P HA 0.020 nan 4.420 nan 0.000 0.275 59 P C -0.293 176.952 177.300 -0.091 0.000 1.266 59 P CA -0.237 62.758 63.100 -0.176 0.000 0.793 59 P CB 0.342 31.965 31.700 -0.128 0.000 1.074 60 V N -1.526 118.402 119.914 0.023 0.000 3.376 60 V HA 0.005 3.997 4.120 -0.213 0.000 0.303 60 V C 1.917 177.989 176.094 -0.036 0.000 1.100 60 V CA 0.161 62.437 62.300 -0.040 0.000 1.126 60 V CB -0.815 31.006 31.823 -0.004 0.000 1.085 60 V HN 0.756 nan 8.190 nan 0.000 0.480 61 E N 1.411 121.564 120.200 -0.079 0.000 2.171 61 E HA -0.261 3.962 4.350 -0.213 0.000 0.197 61 E C 1.947 178.516 176.600 -0.051 0.000 0.997 61 E CA 1.715 58.084 56.400 -0.052 0.000 0.810 61 E CB -0.456 29.207 29.700 -0.062 0.000 0.738 61 E HN 0.978 nan 8.360 nan 0.000 0.467 62 S N -0.150 115.471 115.700 -0.132 0.000 2.442 62 S HA -0.088 4.254 4.470 -0.213 0.000 0.236 62 S C 0.591 175.046 174.600 -0.241 0.000 1.007 62 S CA 0.309 58.366 58.200 -0.240 0.000 0.965 62 S CB -0.340 62.623 63.200 -0.395 0.000 0.773 62 S HN 0.173 nan 8.310 nan 0.000 0.504 66 I N 0.513 121.171 120.570 0.146 0.000 2.361 66 I HA -0.137 3.905 4.170 -0.213 0.000 0.251 66 I C 2.221 178.411 176.117 0.123 0.000 1.133 66 I CA 1.334 62.710 61.300 0.126 0.000 1.413 66 I CB -0.481 37.608 38.000 0.149 0.000 1.073 66 I HN 0.308 nan 8.210 nan 0.000 0.424 67 Y N 2.242 122.575 120.300 0.055 0.000 2.133 67 Y HA -0.143 4.283 4.550 -0.207 0.000 0.287 67 Y C 2.225 178.135 175.900 0.017 0.000 1.134 67 Y CA 1.731 59.841 58.100 0.018 0.000 1.133 67 Y CB -0.419 38.062 38.460 0.035 0.000 0.987 67 Y HN 0.080 nan 8.280 nan 0.000 0.502 68 L N 0.083 121.257 121.223 -0.082 0.000 2.046 68 L HA -0.218 3.994 4.340 -0.213 0.000 0.208 68 L C 2.399 179.176 176.870 -0.155 0.000 1.077 68 L CA 1.818 56.554 54.840 -0.173 0.000 0.747 68 L CB -0.655 41.407 42.059 0.006 0.000 0.896 68 L HN 0.282 nan 8.230 nan 0.000 0.432 69 E N 0.294 120.451 120.200 -0.073 0.000 2.058 69 E HA -0.259 3.963 4.350 -0.213 0.000 0.194 69 E C 2.314 178.860 176.600 -0.090 0.000 0.997 69 E CA 1.329 57.695 56.400 -0.057 0.000 0.801 69 E CB -0.226 29.466 29.700 -0.013 0.000 0.746 69 E HN 0.523 nan 8.360 nan 0.000 0.450 70 A N 1.136 123.888 122.820 -0.114 0.000 1.902 70 A HA -0.164 4.028 4.320 -0.213 0.000 0.217 70 A C 2.176 179.650 177.584 -0.184 0.000 1.181 70 A CA 1.094 53.057 52.037 -0.123 0.000 0.623 70 A CB -0.503 18.434 19.000 -0.105 0.000 0.818 70 A HN 0.226 nan 8.150 nan 0.000 0.443 71 L N -0.263 120.766 121.223 -0.323 0.000 2.056 71 L HA -0.167 4.046 4.340 -0.213 0.000 0.207 71 L C 2.404 179.162 176.870 -0.188 0.000 1.078 71 L CA 2.173 56.811 54.840 -0.337 0.000 0.749 71 L CB -0.677 41.032 42.059 -0.583 0.000 0.901 71 L HN 0.471 nan 8.230 nan 0.000 0.433 72 Q N -0.959 118.747 119.800 -0.157 0.000 2.181 72 Q HA -0.220 3.992 4.340 -0.213 0.000 0.205 72 Q C 2.052 178.008 176.000 -0.073 0.000 0.980 72 Q CA 1.390 57.136 55.803 -0.096 0.000 0.862 72 Q CB -0.092 28.602 28.738 -0.073 0.000 0.905 72 Q HN 0.623 nan 8.270 nan 0.000 0.429 73 Q N -0.820 118.936 119.800 -0.075 0.000 2.297 73 Q HA -0.076 4.136 4.340 -0.213 0.000 0.204 73 Q C 2.035 178.005 176.000 -0.050 0.000 0.962 73 Q CA 1.663 57.434 55.803 -0.053 0.000 0.879 73 Q CB 0.122 28.833 28.738 -0.046 0.000 0.947 73 Q HN 0.534 nan 8.270 nan 0.000 0.462 74 T N -3.090 111.425 114.554 -0.065 0.000 3.033 74 T HA 0.183 4.405 4.350 -0.213 0.000 0.248 74 T C 0.959 175.630 174.700 -0.048 0.000 1.040 74 T CA 0.488 62.556 62.100 -0.053 0.000 1.133 74 T CB 0.022 68.854 68.868 -0.060 0.000 0.895 74 T HN 0.060 nan 8.240 nan 0.000 0.465 75 V N -0.335 119.544 119.914 -0.059 0.000 3.078 75 V HA 0.737 4.729 4.120 -0.213 0.000 0.311 75 V C -1.475 174.587 176.094 -0.054 0.000 1.138 75 V CA -1.533 60.736 62.300 -0.052 0.000 1.007 75 V CB 1.722 33.514 31.823 -0.051 0.000 1.045 75 V HN 0.241 nan 8.190 nan 0.000 0.432 76 N N 2.181 120.852 118.700 -0.047 0.000 2.422 76 N HA 0.382 4.994 4.740 -0.213 0.000 0.264 76 N C 0.609 176.087 175.510 -0.054 0.000 1.063 76 N CA -0.438 52.584 53.050 -0.046 0.000 0.959 76 N CB 0.917 39.381 38.487 -0.039 0.000 1.087 76 N HN 0.831 nan 8.380 nan 0.000 0.483 77 L N 2.169 123.360 121.223 -0.055 0.000 2.376 77 L HA 0.003 4.216 4.340 -0.213 0.000 0.219 77 L C 1.492 178.323 176.870 -0.065 0.000 1.133 77 L CA 0.571 55.374 54.840 -0.060 0.000 0.816 77 L CB -0.259 41.768 42.059 -0.054 0.000 0.933 77 L HN 0.440 nan 8.230 nan 0.000 0.449 78 K N 1.277 121.642 120.400 -0.058 0.000 2.365 78 K HA -0.081 4.111 4.320 -0.213 0.000 0.199 78 K C 1.519 178.077 176.600 -0.070 0.000 1.045 78 K CA 0.837 57.088 56.287 -0.060 0.000 0.962 78 K CB -0.077 32.394 32.500 -0.047 0.000 0.759 78 K HN 0.480 nan 8.250 nan 0.000 0.469 79 K N 0.238 120.597 120.400 -0.069 0.000 2.440 79 K HA 0.188 4.380 4.320 -0.213 0.000 0.206 79 K C 0.341 176.885 176.600 -0.093 0.000 1.025 79 K CA -0.218 56.024 56.287 -0.075 0.000 1.135 79 K CB 0.158 32.624 32.500 -0.057 0.000 0.856 79 K HN -0.067 nan 8.250 nan 0.000 0.502 80 L N 2.162 123.322 121.223 -0.105 0.000 2.367 80 L HA 0.068 4.281 4.340 -0.213 0.000 0.275 80 L C 0.074 176.824 176.870 -0.199 0.000 1.129 80 L CA 0.211 54.977 54.840 -0.123 0.000 0.839 80 L CB 0.906 42.898 42.059 -0.112 0.000 1.133 80 L HN 0.288 nan 8.230 nan 0.000 0.453 81 D N 3.269 123.516 120.400 -0.255 0.000 2.490 81 D HA 0.046 4.558 4.640 -0.213 0.000 0.244 81 D C -0.706 175.155 176.300 -0.733 0.000 0.979 81 D CA 1.006 54.682 54.000 -0.538 0.000 0.924 81 D CB 0.544 40.958 40.800 -0.643 0.000 1.075 81 D HN 0.306 nan 8.370 nan 0.000 0.488 82 Y N 0.100 120.333 120.300 -0.113 0.000 2.477 82 Y HA 0.419 4.841 4.550 -0.213 0.000 0.347 82 Y C -0.327 175.489 175.900 -0.140 0.000 0.981 82 Y CA -0.982 57.041 58.100 -0.129 0.000 1.033 82 Y CB 2.298 40.722 38.460 -0.059 0.000 1.245 82 Y HN -0.392 nan 8.280 nan 0.000 0.455 83 V N 5.057 124.949 119.914 -0.037 0.000 2.350 83 V HA 0.415 4.407 4.120 -0.213 0.000 0.285 83 V C -0.287 175.846 176.094 0.065 0.000 1.014 83 V CA -0.739 61.541 62.300 -0.034 0.000 0.831 83 V CB 0.962 32.668 31.823 -0.194 0.000 1.000 83 V HN 0.583 nan 8.190 nan 0.000 0.433 84 I N 5.918 126.544 120.570 0.093 0.000 2.331 84 I HA 0.402 4.444 4.170 -0.213 0.000 0.292 84 I C -0.361 175.829 176.117 0.122 0.000 0.998 84 I CA -0.284 61.082 61.300 0.111 0.000 1.267 84 I CB 1.267 39.341 38.000 0.123 0.000 1.386 84 I HN 0.340 nan 8.210 nan 0.000 0.476 85 L N 5.542 126.838 121.223 0.123 0.000 2.296 85 L HA 0.422 4.635 4.340 -0.213 0.000 0.286 85 L C 1.285 178.236 176.870 0.135 0.000 1.023 85 L CA -0.342 54.573 54.840 0.126 0.000 0.812 85 L CB 1.590 43.720 42.059 0.118 0.000 1.223 85 L HN 0.781 nan 8.230 nan 0.000 0.421 86 G N 1.501 110.386 108.800 0.141 0.000 2.712 86 G HA2 0.040 3.872 3.960 -0.213 0.000 0.212 86 G HA3 0.040 3.872 3.960 -0.213 0.000 0.212 86 G C 0.414 175.442 174.900 0.214 0.000 1.142 86 G CA 0.307 45.504 45.100 0.161 0.000 0.789 86 G HN 0.787 nan 8.290 nan 0.000 0.535 87 H N -2.820 116.316 119.070 0.109 0.000 2.904 87 H HA 0.372 4.816 4.556 -0.186 0.000 0.290 87 H C -2.311 173.190 175.328 0.289 0.000 1.437 87 H CA -1.434 54.721 56.048 0.178 0.000 1.147 87 H CB 0.451 30.272 29.762 0.098 0.000 1.824 87 H HN -0.090 nan 8.280 nan 0.000 0.505 88 F N 1.359 121.385 119.950 0.126 0.000 2.482 88 F HA 0.626 5.013 4.527 -0.232 0.000 0.331 88 F C -0.998 174.895 175.800 0.155 0.000 1.115 88 F CA -0.092 57.950 58.000 0.070 0.000 0.955 88 F CB 1.911 40.975 39.000 0.106 0.000 1.136 88 F HN 0.573 nan 8.300 nan 0.000 0.452 89 S N 7.151 122.482 115.700 -0.616 0.000 2.575 89 S HA 0.316 4.658 4.470 -0.213 0.000 0.278 89 S C -2.011 172.185 174.600 -0.673 0.000 1.139 89 S CA -1.036 56.963 58.200 -0.334 0.000 0.954 89 S CB 2.275 65.474 63.200 -0.002 0.000 1.054 89 S HN 0.509 nan 8.310 nan 0.000 0.483 90 P HA -0.175 nan 4.420 nan 0.000 0.218 90 P C 0.777 177.934 177.300 -0.239 0.000 1.146 90 P CA 1.251 64.223 63.100 -0.214 0.000 0.813 90 P CB -0.367 31.325 31.700 -0.012 0.000 0.778 91 N N -0.595 117.986 118.700 -0.198 0.000 2.571 91 N HA -0.054 4.558 4.740 -0.213 0.000 0.189 91 N C 1.488 176.840 175.510 -0.264 0.000 1.154 91 N CA -0.070 52.876 53.050 -0.172 0.000 0.907 91 N CB -0.183 38.249 38.487 -0.090 0.000 0.977 91 N HN 0.070 nan 8.380 nan 0.000 0.449 92 R N 0.368 120.596 120.500 -0.453 0.000 2.280 92 R HA 0.199 4.411 4.340 -0.213 0.000 0.195 92 R C 1.798 177.531 176.300 -0.945 0.000 0.935 92 R CA -0.027 55.639 56.100 -0.723 0.000 1.033 92 R CB -0.145 29.585 30.300 -0.950 0.000 0.964 92 R HN 0.368 nan 8.270 nan 0.000 0.489 93 I N 1.956 122.179 120.570 -0.579 0.000 2.127 93 I HA -0.216 3.826 4.170 -0.213 0.000 0.241 93 I C -0.693 175.391 176.117 -0.054 0.000 1.075 93 I CA 1.571 62.718 61.300 -0.254 0.000 1.334 93 I CB -1.388 36.514 38.000 -0.164 0.000 1.040 93 I HN 0.019 nan 8.210 nan 0.000 0.405 94 P HA -0.160 nan 4.420 nan 0.000 0.216 94 P C 1.594 178.931 177.300 0.062 0.000 1.150 94 P CA 1.691 64.800 63.100 0.016 0.000 0.843 94 P CB -0.194 31.494 31.700 -0.020 0.000 0.787 95 T N -1.217 113.318 114.554 -0.032 0.000 2.777 95 T HA -0.109 4.113 4.350 -0.213 0.000 0.266 95 T C 1.353 176.206 174.700 0.255 0.000 1.040 95 T CA 1.122 63.257 62.100 0.058 0.000 1.141 95 T CB -0.880 67.960 68.868 -0.048 0.000 0.868 95 T HN -0.061 nan 8.240 nan 0.000 0.444 96 F N 1.824 121.910 119.950 0.226 0.000 2.095 96 F HA 0.037 4.431 4.527 -0.221 0.000 0.298 96 F C 2.343 178.297 175.800 0.258 0.000 1.104 96 F CA 0.318 58.502 58.000 0.307 0.000 1.232 96 F CB -0.919 38.308 39.000 0.379 0.000 0.987 96 F HN 0.091 nan 8.300 nan 0.000 0.475 97 K N 0.388 121.119 120.400 0.552 0.000 2.032 97 K HA -0.190 4.002 4.320 -0.213 0.000 0.209 97 K C 2.262 179.001 176.600 0.232 0.000 1.048 97 K CA 1.452 57.994 56.287 0.425 0.000 0.927 97 K CB -0.362 32.416 32.500 0.464 0.000 0.712 97 K HN 0.201 nan 8.250 nan 0.000 0.441 98 A N 1.284 124.229 122.820 0.209 0.000 1.902 98 A HA -0.140 4.052 4.320 -0.213 0.000 0.217 98 A C 2.166 179.826 177.584 0.127 0.000 1.181 98 A CA 1.244 53.369 52.037 0.147 0.000 0.623 98 A CB -0.557 18.525 19.000 0.136 0.000 0.818 98 A HN 0.321 nan 8.150 nan 0.000 0.443 99 L N -0.891 120.434 121.223 0.170 0.000 2.083 99 L HA -0.164 4.048 4.340 -0.213 0.000 0.209 99 L C 2.549 179.447 176.870 0.045 0.000 1.083 99 L CA 0.961 55.874 54.840 0.121 0.000 0.752 99 L CB -0.389 41.782 42.059 0.186 0.000 0.899 99 L HN 0.384 nan 8.230 nan 0.000 0.433 100 L N -0.630 120.626 121.223 0.054 0.000 2.083 100 L HA -0.219 3.993 4.340 -0.213 0.000 0.209 100 L C 2.433 179.297 176.870 -0.010 0.000 1.083 100 L CA 1.355 56.182 54.840 -0.021 0.000 0.752 100 L CB -0.335 41.675 42.059 -0.081 0.000 0.899 100 L HN 0.270 nan 8.230 nan 0.000 0.433 101 E N -0.365 119.852 120.200 0.028 0.000 2.208 101 E HA -0.138 4.084 4.350 -0.213 0.000 0.193 101 E C 2.205 178.812 176.600 0.011 0.000 0.988 101 E CA 0.731 57.147 56.400 0.026 0.000 0.828 101 E CB 0.072 29.801 29.700 0.049 0.000 0.763 101 E HN 0.478 nan 8.360 nan 0.000 0.478 102 L N -0.302 120.926 121.223 0.010 0.000 2.307 102 L HA 0.114 4.326 4.340 -0.213 0.000 0.211 102 L C 0.927 177.780 176.870 -0.028 0.000 1.099 102 L CA 0.219 55.056 54.840 -0.005 0.000 0.816 102 L CB 0.433 42.492 42.059 0.001 0.000 0.952 102 L HN -0.046 nan 8.230 nan 0.000 0.455 103 A N -0.900 121.894 122.820 -0.043 0.000 3.300 103 A HA 0.449 4.641 4.320 -0.213 0.000 0.300 103 A C -2.182 175.343 177.584 -0.098 0.000 1.099 103 A CA -0.670 51.323 52.037 -0.074 0.000 0.846 103 A CB 0.064 19.010 19.000 -0.090 0.000 1.255 103 A HN -0.094 nan 8.150 nan 0.000 0.519 104 P HA -0.152 nan 4.420 nan 0.000 0.226 104 P C 1.487 178.725 177.300 -0.104 0.000 1.153 104 P CA 0.828 63.881 63.100 -0.080 0.000 0.777 104 P CB 0.230 31.901 31.700 -0.048 0.000 0.794 105 Q N 0.909 120.640 119.800 -0.115 0.000 2.515 105 Q HA -0.064 4.148 4.340 -0.213 0.000 0.212 105 Q C 0.852 176.733 176.000 -0.198 0.000 0.970 105 Q CA 0.308 56.030 55.803 -0.135 0.000 0.941 105 Q CB -1.285 27.377 28.738 -0.127 0.000 0.998 105 Q HN 0.361 nan 8.270 nan 0.000 0.518 106 I N -0.170 120.253 120.570 -0.245 0.000 2.754 106 I HA 0.213 4.255 4.170 -0.213 0.000 0.285 106 I C -0.603 175.283 176.117 -0.386 0.000 1.166 106 I CA -0.245 60.839 61.300 -0.360 0.000 1.417 106 I CB 0.739 38.462 38.000 -0.460 0.000 1.382 106 I HN -0.256 nan 8.210 nan 0.000 0.588 107 T N 5.951 120.282 114.554 -0.371 0.000 2.779 107 T HA 0.485 4.708 4.350 -0.213 0.000 0.280 107 T C -0.403 174.168 174.700 -0.214 0.000 0.987 107 T CA -0.153 61.828 62.100 -0.199 0.000 0.966 107 T CB 0.548 69.406 68.868 -0.016 0.000 0.933 107 T HN 0.281 nan 8.240 nan 0.000 0.442 108 F N 2.285 122.214 119.950 -0.035 0.000 2.443 108 F HA 0.433 4.833 4.527 -0.212 0.000 0.353 108 F C 0.409 176.187 175.800 -0.038 0.000 1.101 108 F CA -0.555 57.404 58.000 -0.069 0.000 1.226 108 F CB 0.742 39.659 39.000 -0.138 0.000 1.140 108 F HN 0.159 nan 8.300 nan 0.000 0.557 109 V N 3.203 123.195 119.914 0.130 0.000 2.444 109 V HA 0.618 4.610 4.120 -0.213 0.000 0.294 109 V C -0.434 175.645 176.094 -0.024 0.000 1.022 109 V CA -0.739 61.547 62.300 -0.023 0.000 0.850 109 V CB 1.318 33.077 31.823 -0.106 0.000 0.992 109 V HN 1.056 nan 8.190 nan 0.000 0.426 110 C N 1.689 120.942 119.300 -0.078 0.000 3.321 110 C HA 0.814 5.146 4.460 -0.213 0.000 0.329 110 C C 0.029 174.988 174.990 -0.053 0.000 1.394 110 C CA -0.859 58.146 59.018 -0.022 0.000 1.291 110 C CB 1.262 29.019 27.740 0.029 0.000 1.606 110 C HN 0.768 nan 8.230 nan 0.000 0.463 111 S N 0.068 115.773 115.700 0.008 0.000 2.585 111 S HA 0.328 4.670 4.470 -0.213 0.000 0.273 111 S C 0.991 175.590 174.600 -0.001 0.000 1.339 111 S CA -0.297 57.909 58.200 0.010 0.000 1.028 111 S CB 0.562 63.798 63.200 0.060 0.000 0.906 111 S HN 1.155 nan 8.310 nan 0.000 0.528 112 L N 5.606 126.822 121.223 -0.010 0.000 2.013 112 L HA 0.035 4.247 4.340 -0.213 0.000 0.212 112 L C -1.012 175.844 176.870 -0.023 0.000 1.073 112 L CA 2.169 56.997 54.840 -0.020 0.000 0.753 112 L CB -1.926 40.124 42.059 -0.015 0.000 0.890 112 L HN 0.585 nan 8.230 nan 0.000 0.432 113 P HA -0.081 nan 4.420 nan 0.000 0.225 113 P C 1.293 178.558 177.300 -0.059 0.000 1.148 113 P CA 1.477 64.564 63.100 -0.022 0.000 0.779 113 P CB -0.173 31.533 31.700 0.009 0.000 0.780 114 A N -0.128 122.667 122.820 -0.041 0.000 2.021 114 A HA 0.153 4.346 4.320 -0.213 0.000 0.216 114 A C 2.251 179.723 177.584 -0.186 0.000 1.163 114 A CA 1.173 53.145 52.037 -0.109 0.000 0.676 114 A CB -1.247 17.784 19.000 0.053 0.000 0.818 114 A HN 0.170 nan 8.150 nan 0.000 0.453 115 A N 0.053 122.807 122.820 -0.110 0.000 1.892 115 A HA -0.000 4.192 4.320 -0.213 0.000 0.218 115 A C 2.396 179.902 177.584 -0.131 0.000 1.188 115 A CA 2.125 54.102 52.037 -0.100 0.000 0.631 115 A CB -1.438 17.527 19.000 -0.058 0.000 0.822 115 A HN 0.724 nan 8.150 nan 0.000 0.447 116 G N -0.573 108.144 108.800 -0.138 0.000 2.418 116 G HA2 -0.231 3.601 3.960 -0.213 0.000 0.217 116 G HA3 -0.231 3.601 3.960 -0.213 0.000 0.217 116 G C 1.157 175.934 174.900 -0.204 0.000 1.158 116 G CA 1.229 46.247 45.100 -0.136 0.000 0.771 116 G HN 0.471 nan 8.290 nan 0.000 0.545 117 D N 0.271 120.453 120.400 -0.363 0.000 2.144 117 D HA -0.020 4.492 4.640 -0.213 0.000 0.200 117 D C 2.608 178.601 176.300 -0.512 0.000 0.978 117 D CA 0.259 53.911 54.000 -0.580 0.000 0.833 117 D CB -0.163 39.949 40.800 -1.147 0.000 0.961 117 D HN 0.267 nan 8.370 nan 0.000 0.470 118 L N 0.495 121.477 121.223 -0.403 0.000 2.017 118 L HA -0.149 4.063 4.340 -0.213 0.000 0.208 118 L C 2.650 179.556 176.870 0.060 0.000 1.073 118 L CA 1.187 55.989 54.840 -0.063 0.000 0.745 118 L CB -0.124 41.843 42.059 -0.152 0.000 0.894 118 L HN -0.040 nan 8.230 nan 0.000 0.432 119 R N -0.376 120.115 120.500 -0.014 0.000 2.083 119 R HA -0.167 4.045 4.340 -0.213 0.000 0.237 119 R C 2.294 178.611 176.300 0.029 0.000 1.137 119 R CA 1.445 57.568 56.100 0.037 0.000 0.951 119 R CB -0.558 29.742 30.300 -0.001 0.000 0.851 119 R HN 0.363 nan 8.270 nan 0.000 0.434 120 A N 1.045 123.841 122.820 -0.040 0.000 2.019 120 A HA -0.053 4.139 4.320 -0.213 0.000 0.219 120 A C 2.236 179.778 177.584 -0.071 0.000 1.164 120 A CA 1.573 53.580 52.037 -0.051 0.000 0.644 120 A CB -0.348 18.605 19.000 -0.077 0.000 0.805 120 A HN 0.405 nan 8.150 nan 0.000 0.449 121 A N -1.796 120.960 122.820 -0.106 0.000 2.072 121 A HA 0.350 4.542 4.320 -0.213 0.000 0.216 121 A C 0.435 177.679 177.584 -0.567 0.000 1.156 121 A CA 0.391 52.252 52.037 -0.294 0.000 0.701 121 A CB -0.226 18.608 19.000 -0.278 0.000 0.816 121 A HN 0.387 nan 8.150 nan 0.000 0.458 122 F N -0.027 119.946 119.950 0.039 0.000 2.471 122 F HA 0.305 4.703 4.527 -0.216 0.000 0.318 122 F C -1.635 174.182 175.800 0.029 0.000 1.308 122 F CA -2.188 55.838 58.000 0.044 0.000 1.162 122 F CB 1.227 40.260 39.000 0.054 0.000 1.383 122 F HN 0.072 nan 8.300 nan 0.000 0.552 123 P HA -0.138 nan 4.420 nan 0.000 0.217 123 P C 0.815 178.162 177.300 0.080 0.000 1.150 123 P CA 1.518 64.658 63.100 0.067 0.000 0.832 123 P CB 0.559 32.276 31.700 0.027 0.000 0.787 124 D N 0.040 120.497 120.400 0.096 0.000 2.162 124 D HA -0.035 4.477 4.640 -0.213 0.000 0.203 124 D C 0.240 176.597 176.300 0.094 0.000 0.967 124 D CA 0.869 54.919 54.000 0.084 0.000 0.840 124 D CB -0.589 40.259 40.800 0.080 0.000 0.972 124 D HN 0.284 nan 8.370 nan 0.000 0.482 125 D N 0.569 121.053 120.400 0.140 0.000 2.362 125 D HA 0.084 4.596 4.640 -0.213 0.000 0.242 125 D C 0.315 176.670 176.300 0.093 0.000 1.132 125 D CA -0.004 54.064 54.000 0.113 0.000 0.907 125 D CB 0.601 41.476 40.800 0.124 0.000 1.195 125 D HN -0.197 nan 8.370 nan 0.000 0.429 126 N N 1.709 120.444 118.700 0.059 0.000 2.707 126 N HA 0.188 4.800 4.740 -0.213 0.000 0.235 126 N C -1.204 174.332 175.510 0.043 0.000 1.028 126 N CA -0.370 52.709 53.050 0.048 0.000 0.906 126 N CB 0.371 38.878 38.487 0.032 0.000 1.131 126 N HN 0.338 nan 8.380 nan 0.000 0.509 127 L N 1.987 123.246 121.223 0.060 0.000 2.417 127 L HA 0.268 4.480 4.340 -0.213 0.000 0.268 127 L C 0.617 177.533 176.870 0.078 0.000 1.158 127 L CA -0.531 54.357 54.840 0.080 0.000 0.819 127 L CB 0.492 42.614 42.059 0.105 0.000 1.112 127 L HN 0.268 nan 8.230 nan 0.000 0.458 128 N N 4.395 123.143 118.700 0.081 0.000 2.406 128 N HA 0.435 5.048 4.740 -0.213 0.000 0.251 128 N C -0.669 174.916 175.510 0.125 0.000 1.069 128 N CA 0.063 53.148 53.050 0.058 0.000 0.947 128 N CB 1.359 39.842 38.487 -0.007 0.000 1.111 128 N HN 0.423 nan 8.380 nan 0.000 0.497 129 I N 1.857 122.487 120.570 0.099 0.000 2.498 129 I HA 0.262 4.304 4.170 -0.213 0.000 0.290 129 I C -0.685 175.463 176.117 0.052 0.000 1.032 129 I CA -0.909 60.456 61.300 0.110 0.000 1.073 129 I CB 2.272 40.315 38.000 0.072 0.000 1.251 129 I HN 0.128 nan 8.210 nan 0.000 0.426 130 L N 9.148 130.393 121.223 0.037 0.000 2.384 130 L HA 0.575 4.787 4.340 -0.213 0.000 0.261 130 L C -2.445 174.370 176.870 -0.092 0.000 1.024 130 L CA -1.675 53.151 54.840 -0.024 0.000 0.899 130 L CB 0.461 42.506 42.059 -0.024 0.000 1.243 130 L HN 0.260 nan 8.230 nan 0.000 0.449 134 G N 1.277 110.112 108.800 0.060 0.000 2.352 134 G HA2 -0.291 3.541 3.960 -0.213 0.000 0.204 134 G HA3 -0.291 3.541 3.960 -0.213 0.000 0.204 134 G C 0.687 175.640 174.900 0.088 0.000 1.004 134 G CA 0.334 45.492 45.100 0.095 0.000 0.648 134 G HN 0.141 nan 8.290 nan 0.000 0.491 135 K N 1.068 121.506 120.400 0.062 0.000 2.098 135 K HA 0.091 4.283 4.320 -0.213 0.000 0.203 135 K C 1.104 177.744 176.600 0.067 0.000 1.051 135 K CA 1.073 57.392 56.287 0.053 0.000 0.957 135 K CB -0.081 32.439 32.500 0.033 0.000 0.738 135 K HN 0.528 nan 8.250 nan 0.000 0.447 136 E N 1.656 121.897 120.200 0.068 0.000 2.343 136 E HA 0.046 4.269 4.350 -0.213 0.000 0.269 136 E C -0.440 176.252 176.600 0.154 0.000 1.047 136 E CA -0.303 56.141 56.400 0.073 0.000 0.874 136 E CB 1.246 30.962 29.700 0.027 0.000 1.033 136 E HN 0.205 nan 8.360 nan 0.000 0.409 137 T N -0.383 114.256 114.554 0.140 0.000 2.949 137 T HA 0.600 4.822 4.350 -0.213 0.000 0.287 137 T C 0.001 174.805 174.700 0.172 0.000 1.034 137 T CA -1.070 61.145 62.100 0.192 0.000 1.018 137 T CB 1.268 70.195 68.868 0.099 0.000 1.135 137 T HN 0.457 nan 8.240 nan 0.000 0.532 138 L N 1.595 122.936 121.223 0.196 0.000 2.372 138 L HA 0.421 4.633 4.340 -0.213 0.000 0.274 138 L C -1.163 175.724 176.870 0.029 0.000 0.988 138 L CA -0.704 54.185 54.840 0.082 0.000 0.833 138 L CB 1.624 43.738 42.059 0.092 0.000 1.236 138 L HN 0.815 nan 8.230 nan 0.000 0.410 139 D N 4.422 124.840 120.400 0.029 0.000 2.313 139 D HA 0.214 4.726 4.640 -0.213 0.000 0.239 139 D C 0.762 177.103 176.300 0.068 0.000 1.142 139 D CA -0.109 53.918 54.000 0.045 0.000 0.847 139 D CB 1.418 42.245 40.800 0.046 0.000 1.082 139 D HN 0.478 nan 8.370 nan 0.000 0.480 140 L N 2.779 124.052 121.223 0.082 0.000 2.529 140 L HA 0.305 4.518 4.340 -0.213 0.000 0.223 140 L C 1.312 178.246 176.870 0.108 0.000 1.113 140 L CA 0.252 55.157 54.840 0.108 0.000 0.861 140 L CB -0.482 41.629 42.059 0.088 0.000 1.012 140 L HN 0.650 nan 8.230 nan 0.000 0.461 141 G N 0.294 109.158 108.800 0.106 0.000 2.663 141 G HA2 -0.193 3.640 3.960 -0.213 0.000 0.686 141 G HA3 -0.193 3.640 3.960 -0.213 0.000 0.686 141 G C 0.090 175.072 174.900 0.136 0.000 1.288 141 G CA -0.377 44.778 45.100 0.092 0.000 0.836 141 G HN 0.195 nan 8.290 nan 0.000 0.584 142 K N -1.186 119.268 120.400 0.092 0.000 3.130 142 K HA -0.149 4.044 4.320 -0.213 0.000 0.282 142 K C 1.590 178.184 176.600 -0.010 0.000 1.145 142 K CA 2.106 58.447 56.287 0.089 0.000 0.831 142 K CB -1.521 31.084 32.500 0.174 0.000 1.226 142 K HN 2.707 nan 8.250 nan 0.000 0.478 143 G N 0.045 108.814 108.800 -0.051 0.000 2.194 143 G HA2 -0.280 3.552 3.960 -0.213 0.000 0.236 143 G HA3 -0.280 3.552 3.960 -0.213 0.000 0.236 143 G C -0.144 174.610 174.900 -0.244 0.000 0.987 143 G CA 0.269 45.272 45.100 -0.161 0.000 0.635 143 G HN 0.516 nan 8.290 nan 0.000 0.520 144 H N 0.908 119.961 119.070 -0.027 0.000 2.998 144 H HA 0.386 4.813 4.556 -0.214 0.000 0.241 144 H C 0.275 175.575 175.328 -0.047 0.000 1.852 144 H CA 0.231 56.254 56.048 -0.043 0.000 1.419 144 H CB 0.056 29.802 29.762 -0.027 0.000 1.793 144 H HN 0.176 nan 8.280 nan 0.000 0.553 145 V N 3.903 123.808 119.914 -0.015 0.000 2.432 145 V HA 0.009 4.001 4.120 -0.213 0.000 0.271 145 V C 0.328 176.386 176.094 -0.059 0.000 1.046 145 V CA -0.526 61.764 62.300 -0.016 0.000 0.945 145 V CB 1.171 32.987 31.823 -0.013 0.000 0.992 145 V HN 0.313 nan 8.190 nan 0.000 0.471 146 L N 6.612 127.781 121.223 -0.090 0.000 2.264 146 L HA 0.450 4.662 4.340 -0.213 0.000 0.289 146 L C 0.344 177.010 176.870 -0.341 0.000 1.044 146 L CA -0.024 54.657 54.840 -0.266 0.000 0.807 146 L CB 1.096 42.929 42.059 -0.377 0.000 1.192 146 L HN 0.549 nan 8.230 nan 0.000 0.425 147 K N 3.660 123.892 120.400 -0.280 0.000 2.156 147 K HA 0.517 4.709 4.320 -0.213 0.000 0.271 147 K C -1.186 175.189 176.600 -0.375 0.000 0.995 147 K CA -0.410 55.783 56.287 -0.156 0.000 0.890 147 K CB 1.244 33.783 32.500 0.065 0.000 1.073 147 K HN 0.191 nan 8.250 nan 0.000 0.454 148 F N 2.617 122.604 119.950 0.062 0.000 2.444 148 F HA 0.338 4.733 4.527 -0.219 0.000 0.342 148 F C -0.448 175.377 175.800 0.042 0.000 1.121 148 F CA -0.982 57.048 58.000 0.050 0.000 0.997 148 F CB 1.024 40.038 39.000 0.024 0.000 1.130 148 F HN 0.136 nan 8.300 nan 0.000 0.454 149 L N 5.736 127.081 121.223 0.204 0.000 2.417 149 L HA 0.454 4.666 4.340 -0.213 0.000 0.259 149 L C -2.550 174.394 176.870 0.124 0.000 1.023 149 L CA -1.758 53.156 54.840 0.124 0.000 0.901 149 L CB 0.953 43.050 42.059 0.064 0.000 1.227 149 L HN 0.286 nan 8.230 nan 0.000 0.454 150 P HA 0.214 nan 4.420 nan 0.000 0.268 150 P C -0.169 177.184 177.300 0.088 0.000 1.204 150 P CA 0.061 63.223 63.100 0.102 0.000 0.768 150 P CB 0.520 32.271 31.700 0.084 0.000 0.842 151 I N 0.786 121.409 120.570 0.089 0.000 2.905 151 I HA 0.407 4.450 4.170 -0.213 0.000 0.297 151 I C -2.577 173.608 176.117 0.112 0.000 1.358 151 I CA -2.749 58.607 61.300 0.093 0.000 0.975 151 I CB 1.174 39.213 38.000 0.065 0.000 1.857 151 I HN 0.036 nan 8.210 nan 0.000 0.612 152 P HA 0.172 nan 4.420 nan 0.000 0.268 152 P C -0.225 177.123 177.300 0.080 0.000 1.204 152 P CA 0.506 63.667 63.100 0.101 0.000 0.768 152 P CB 1.388 33.141 31.700 0.088 0.000 0.842 153 S N 2.171 117.849 115.700 -0.036 0.000 2.651 153 S HA 0.575 4.917 4.470 -0.213 0.000 0.279 153 S C -2.388 172.010 174.600 -0.337 0.000 1.148 153 S CA -1.567 56.406 58.200 -0.377 0.000 0.837 153 S CB 1.519 64.500 63.200 -0.364 0.000 1.138 153 S HN 0.054 nan 8.310 nan 0.000 0.478 154 P HA -0.017 nan 4.420 nan 0.000 0.217 154 P C 1.507 178.598 177.300 -0.348 0.000 1.150 154 P CA 0.960 63.886 63.100 -0.289 0.000 0.832 154 P CB 0.061 31.629 31.700 -0.219 0.000 0.787 155 R N -1.113 119.027 120.500 -0.600 0.000 2.090 155 R HA -0.040 4.172 4.340 -0.213 0.000 0.228 155 R C 0.235 176.037 176.300 -0.829 0.000 1.110 155 R CA 1.100 56.682 56.100 -0.863 0.000 0.973 155 R CB -0.237 29.162 30.300 -1.501 0.000 0.869 155 R HN 0.159 nan 8.270 nan 0.000 0.440 156 W N 0.102 121.273 121.300 -0.215 0.000 2.423 156 W HA 0.328 4.755 4.660 -0.388 0.000 0.286 156 W C -2.316 174.173 176.519 -0.051 0.000 1.001 156 W CA -2.334 54.963 57.345 -0.080 0.000 1.643 156 W CB 1.428 30.843 29.460 -0.075 0.000 1.593 156 W HN 0.049 nan 8.180 nan 0.000 0.403 157 P HA -0.169 nan 4.420 nan 0.000 0.217 157 P C 1.339 178.708 177.300 0.115 0.000 1.148 157 P CA 2.067 65.210 63.100 0.072 0.000 0.828 157 P CB 0.380 32.101 31.700 0.034 0.000 0.783 158 A N -0.764 122.163 122.820 0.179 0.000 2.507 158 A HA 0.427 4.620 4.320 -0.213 0.000 0.270 158 A C 1.131 178.834 177.584 0.197 0.000 1.318 158 A CA -0.116 52.023 52.037 0.170 0.000 0.924 158 A CB -0.987 18.122 19.000 0.182 0.000 1.061 158 A HN 0.186 nan 8.150 nan 0.000 0.516 159 G N -0.071 108.853 108.800 0.207 0.000 2.305 159 G HA2 0.409 4.241 3.960 -0.213 0.000 0.243 159 G HA3 0.409 4.241 3.960 -0.213 0.000 0.243 159 G C -0.689 174.275 174.900 0.108 0.000 1.288 159 G CA 0.244 45.429 45.100 0.141 0.000 0.901 159 G HN 0.646 nan 8.290 nan 0.000 0.516 160 L N 2.798 124.080 121.223 0.097 0.000 2.464 160 L HA 0.581 4.793 4.340 -0.213 0.000 0.266 160 L C -0.576 176.362 176.870 0.114 0.000 0.965 160 L CA -0.704 54.211 54.840 0.125 0.000 0.833 160 L CB 1.719 43.875 42.059 0.162 0.000 1.296 160 L HN 0.546 nan 8.230 nan 0.000 0.405 161 C N 1.884 121.253 119.300 0.113 0.000 2.391 161 C HA 0.895 5.227 4.460 -0.213 0.000 0.339 161 C C 0.012 175.082 174.990 0.134 0.000 1.205 161 C CA -0.294 58.786 59.018 0.103 0.000 1.937 161 C CB 1.572 29.346 27.740 0.056 0.000 2.341 161 C HN 0.881 nan 8.230 nan 0.000 0.516 162 T N 1.779 116.407 114.554 0.124 0.000 2.861 162 T HA 0.462 4.685 4.350 -0.213 0.000 0.287 162 T C -1.419 173.364 174.700 0.137 0.000 1.003 162 T CA -0.229 61.863 62.100 -0.014 0.000 0.977 162 T CB 1.082 69.918 68.868 -0.054 0.000 0.996 162 T HN 0.578 nan 8.240 nan 0.000 0.448 163 Y N 2.442 122.663 120.300 -0.132 0.000 2.350 163 Y HA 0.498 4.919 4.550 -0.215 0.000 0.338 163 Y C -0.972 174.894 175.900 -0.056 0.000 0.961 163 Y CA -1.216 56.851 58.100 -0.055 0.000 1.100 163 Y CB 1.311 39.727 38.460 -0.075 0.000 1.179 163 Y HN 0.522 nan 8.280 nan 0.000 0.454 164 D N 5.087 125.213 120.400 -0.457 0.000 2.359 164 D HA 0.172 4.684 4.640 -0.213 0.000 0.230 164 D C 0.590 176.482 176.300 -0.680 0.000 1.118 164 D CA 0.021 53.813 54.000 -0.346 0.000 0.844 164 D CB 1.825 42.612 40.800 -0.021 0.000 1.059 164 D HN 0.528 nan 8.370 nan 0.000 0.493 165 V N 3.892 123.533 119.914 -0.456 0.000 2.407 165 V HA -0.250 3.742 4.120 -0.213 0.000 0.248 165 V C 2.363 178.292 176.094 -0.276 0.000 1.055 165 V CA 1.813 63.911 62.300 -0.338 0.000 1.049 165 V CB -0.479 31.294 31.823 -0.083 0.000 0.662 165 V HN 0.571 nan 8.190 nan 0.000 0.455 166 Q N 1.091 120.724 119.800 -0.277 0.000 2.046 166 Q HA -0.175 4.037 4.340 -0.213 0.000 0.200 166 Q C 2.190 178.062 176.000 -0.213 0.000 0.975 166 Q CA 2.633 58.261 55.803 -0.291 0.000 0.836 166 Q CB -0.436 27.950 28.738 -0.587 0.000 0.896 166 Q HN 0.739 nan 8.270 nan 0.000 0.428 167 T N -3.491 110.950 114.554 -0.188 0.000 3.044 167 T HA 0.134 4.356 4.350 -0.213 0.000 0.250 167 T C 0.212 174.808 174.700 -0.174 0.000 1.081 167 T CA 0.335 62.363 62.100 -0.120 0.000 1.040 167 T CB 0.031 68.882 68.868 -0.028 0.000 0.962 167 T HN 0.442 nan 8.240 nan 0.000 0.506 168 Q N 0.391 120.005 119.800 -0.309 0.000 2.494 168 Q HA -0.119 4.094 4.340 -0.213 0.000 0.272 168 Q C -0.664 175.205 176.000 -0.218 0.000 1.145 168 Q CA 0.349 55.971 55.803 -0.302 0.000 0.943 168 Q CB -2.077 26.628 28.738 -0.054 0.000 1.338 168 Q HN 0.666 nan 8.270 nan 0.000 0.492 169 I N 1.308 121.679 120.570 -0.331 0.000 2.371 169 I HA 0.223 4.266 4.170 -0.213 0.000 0.290 169 I C 0.131 176.023 176.117 -0.374 0.000 1.028 169 I CA -0.717 60.357 61.300 -0.376 0.000 1.345 169 I CB 0.773 38.454 38.000 -0.531 0.000 1.407 169 I HN 0.066 nan 8.210 nan 0.000 0.501 170 L N 8.444 129.545 121.223 -0.203 0.000 2.272 170 L HA 0.355 4.567 4.340 -0.213 0.000 0.289 170 L C -1.082 175.599 176.870 -0.315 0.000 1.032 170 L CA -0.105 54.699 54.840 -0.060 0.000 0.810 170 L CB 0.457 42.621 42.059 0.175 0.000 1.205 170 L HN 0.269 nan 8.230 nan 0.000 0.422 171 Y N 3.243 123.497 120.300 -0.077 0.000 2.452 171 Y HA 0.265 4.685 4.550 -0.218 0.000 0.348 171 Y C 1.464 177.320 175.900 -0.073 0.000 0.985 171 Y CA 0.015 58.021 58.100 -0.156 0.000 1.214 171 Y CB 0.818 39.169 38.460 -0.181 0.000 1.136 171 Y HN 0.716 nan 8.280 nan 0.000 0.523 172 T N -2.194 112.364 114.554 0.005 0.000 3.044 172 T HA 0.129 4.351 4.350 -0.213 0.000 0.260 172 T C 0.736 175.398 174.700 -0.064 0.000 1.019 172 T CA 0.366 62.444 62.100 -0.036 0.000 0.921 172 T CB 0.080 68.911 68.868 -0.061 0.000 1.053 172 T HN 0.620 nan 8.240 nan 0.000 0.533 173 D N 2.224 122.620 120.400 -0.007 0.000 4.072 173 D HA -0.273 4.239 4.640 -0.213 0.000 0.146 173 D C 1.207 177.427 176.300 -0.134 0.000 0.777 173 D CA 1.980 55.959 54.000 -0.035 0.000 1.099 173 D CB -0.829 39.968 40.800 -0.005 0.000 0.497 173 D HN 0.236 nan 8.370 nan 0.000 0.483 174 K N 0.163 120.394 120.400 -0.280 0.000 2.211 174 K HA 0.028 4.220 4.320 -0.213 0.000 0.203 174 K C 0.708 177.237 176.600 -0.118 0.000 1.050 174 K CA 0.434 56.548 56.287 -0.288 0.000 0.945 174 K CB -0.196 31.763 32.500 -0.901 0.000 0.732 174 K HN 0.457 nan 8.250 nan 0.000 0.451 175 I N 1.126 121.544 120.570 -0.252 0.000 2.575 175 I HA -0.006 4.036 4.170 -0.213 0.000 0.285 175 I C 0.625 176.538 176.117 -0.340 0.000 1.085 175 I CA -0.058 61.022 61.300 -0.367 0.000 1.403 175 I CB -0.575 36.983 38.000 -0.736 0.000 1.409 175 I HN 0.175 nan 8.210 nan 0.000 0.557 176 F N 1.839 121.752 119.950 -0.063 0.000 2.699 176 F HA -0.161 4.255 4.527 -0.185 0.000 0.343 176 F C 1.257 176.927 175.800 -0.216 0.000 0.633 176 F CA 0.764 58.606 58.000 -0.263 0.000 1.365 176 F CB -2.134 36.604 39.000 -0.436 0.000 1.795 176 F HN 0.634 nan 8.300 nan 0.000 0.304 177 G N -0.266 108.320 108.800 -0.357 0.000 2.563 177 G HA2 0.796 4.629 3.960 -0.213 0.000 0.283 177 G HA3 0.796 4.629 3.960 -0.213 0.000 0.283 177 G C -0.488 173.760 174.900 -1.086 0.000 1.309 177 G CA 0.113 44.747 45.100 -0.777 0.000 1.022 177 G HN 1.085 nan 8.290 nan 0.000 0.501 178 A N -1.159 121.221 122.820 -0.733 0.000 2.540 178 A HA 0.555 4.747 4.320 -0.213 0.000 0.297 178 A C -1.032 176.473 177.584 -0.131 0.000 1.056 178 A CA -0.677 51.181 52.037 -0.299 0.000 0.700 178 A CB 1.060 20.048 19.000 -0.021 0.000 1.280 178 A HN 0.684 nan 8.150 nan 0.000 0.398 179 H N 1.873 121.078 119.070 0.225 0.000 2.982 179 H HA 0.448 4.872 4.556 -0.219 0.000 0.261 179 H C -0.875 174.564 175.328 0.186 0.000 1.603 179 H CA 0.560 56.715 56.048 0.179 0.000 1.398 179 H CB 0.341 30.161 29.762 0.096 0.000 1.693 179 H HN 0.575 nan 8.280 nan 0.000 0.535 180 I N 1.751 122.456 120.570 0.225 0.000 2.644 180 I HA 0.155 4.197 4.170 -0.213 0.000 0.291 180 I C -1.036 175.129 176.117 0.081 0.000 1.180 180 I CA -0.580 60.837 61.300 0.195 0.000 1.040 180 I CB 1.548 39.714 38.000 0.277 0.000 1.255 180 I HN 0.413 nan 8.210 nan 0.000 0.422 181 C N 6.782 126.070 119.300 -0.020 0.000 2.295 181 C HA 0.980 5.312 4.460 -0.213 0.000 0.331 181 C C 0.450 175.261 174.990 -0.300 0.000 1.280 181 C CA 0.375 59.202 59.018 -0.318 0.000 1.746 181 C CB -0.476 26.843 27.740 -0.701 0.000 2.328 181 C HN 0.972 nan 8.230 nan 0.000 0.521 182 G N 4.415 113.092 108.800 -0.204 0.000 2.687 182 G HA2 0.369 4.202 3.960 -0.213 0.000 0.291 182 G HA3 0.369 4.202 3.960 -0.213 0.000 0.291 182 G C -0.357 174.612 174.900 0.116 0.000 1.420 182 G CA -0.184 44.964 45.100 0.081 0.000 0.796 182 G HN 0.474 nan 8.290 nan 0.000 0.485 183 D N -0.181 120.363 120.400 0.239 0.000 2.194 183 D HA 0.057 4.569 4.640 -0.213 0.000 0.204 183 D C 0.151 176.532 176.300 0.134 0.000 0.964 183 D CA 0.694 54.809 54.000 0.192 0.000 0.846 183 D CB 0.176 41.099 40.800 0.204 0.000 0.962 183 D HN 0.243 nan 8.370 nan 0.000 0.490 184 D N 0.243 120.745 120.400 0.169 0.000 2.371 184 D HA 0.010 4.522 4.640 -0.213 0.000 0.256 184 D C 1.358 177.709 176.300 0.086 0.000 1.193 184 D CA -0.060 54.045 54.000 0.175 0.000 0.881 184 D CB 2.112 43.080 40.800 0.280 0.000 1.143 184 D HN -0.160 nan 8.370 nan 0.000 0.473 185 V N 2.565 122.477 119.914 -0.003 0.000 2.591 185 V HA -0.048 3.944 4.120 -0.213 0.000 0.249 185 V C 0.528 176.372 176.094 -0.416 0.000 1.053 185 V CA 1.009 63.146 62.300 -0.271 0.000 1.068 185 V CB -0.289 31.272 31.823 -0.438 0.000 0.689 185 V HN 0.349 nan 8.190 nan 0.000 0.462 186 F N -0.016 119.953 119.950 0.031 0.000 2.508 186 F HA 0.510 4.909 4.527 -0.213 0.000 0.325 186 F C -0.051 175.778 175.800 0.048 0.000 1.090 186 F CA -1.445 56.561 58.000 0.010 0.000 0.945 186 F CB 1.129 40.142 39.000 0.023 0.000 1.156 186 F HN -0.174 nan 8.300 nan 0.000 0.463 187 D N 1.856 122.363 120.400 0.179 0.000 2.380 187 D HA 0.180 4.693 4.640 -0.213 0.000 0.230 187 D C -0.237 176.200 176.300 0.228 0.000 1.154 187 D CA -0.015 54.117 54.000 0.218 0.000 0.859 187 D CB 0.639 41.457 40.800 0.031 0.000 1.045 187 D HN 0.445 nan 8.370 nan 0.000 0.495 188 D N 2.566 123.122 120.400 0.259 0.000 2.479 188 D HA 0.023 4.535 4.640 -0.213 0.000 0.216 188 D C -0.210 176.197 176.300 0.178 0.000 1.110 188 D CA -0.022 54.069 54.000 0.153 0.000 0.841 188 D CB 0.435 41.293 40.800 0.098 0.000 1.040 188 D HN 0.238 nan 8.370 nan 0.000 0.505 189 N N 1.379 120.234 118.700 0.259 0.000 2.750 189 N HA 0.026 4.638 4.740 -0.213 0.000 0.253 189 N C 0.872 176.583 175.510 0.334 0.000 1.408 189 N CA -0.505 52.688 53.050 0.237 0.000 0.780 189 N CB 0.332 38.899 38.487 0.135 0.000 1.191 189 N HN 0.042 nan 8.380 nan 0.000 0.511 190 W N 1.999 123.400 121.300 0.169 0.000 2.387 190 W HA -0.073 4.459 4.660 -0.214 0.000 0.272 190 W C 0.631 177.261 176.519 0.185 0.000 1.224 190 W CA 0.524 58.020 57.345 0.252 0.000 1.210 190 W CB -0.621 28.959 29.460 0.201 0.000 1.125 190 W HN 0.232 nan 8.180 nan 0.000 0.572 191 E N 1.784 121.919 120.200 -0.109 0.000 2.164 191 E HA -0.299 3.923 4.350 -0.213 0.000 0.206 191 E C 2.402 178.904 176.600 -0.165 0.000 1.032 191 E CA 3.395 59.660 56.400 -0.224 0.000 0.832 191 E CB -1.094 28.539 29.700 -0.112 0.000 0.742 191 E HN 0.479 nan 8.360 nan 0.000 0.460 192 S N -0.884 114.723 115.700 -0.155 0.000 2.428 192 S HA -0.045 4.297 4.470 -0.213 0.000 0.230 192 S C 1.501 175.845 174.600 -0.426 0.000 1.014 192 S CA 0.680 58.671 58.200 -0.348 0.000 0.957 192 S CB -0.224 62.662 63.200 -0.523 0.000 0.784 192 S HN 0.215 nan 8.310 nan 0.000 0.499 193 F N 1.594 121.602 119.950 0.097 0.000 2.678 193 F HA 0.473 4.874 4.527 -0.211 0.000 0.305 193 F C 1.890 177.799 175.800 0.181 0.000 1.090 193 F CA -0.790 57.302 58.000 0.154 0.000 1.272 193 F CB 0.047 39.173 39.000 0.211 0.000 1.060 193 F HN 0.030 nan 8.300 nan 0.000 0.576 194 K N 0.781 121.290 120.400 0.182 0.000 2.074 194 K HA -0.245 3.947 4.320 -0.213 0.000 0.209 194 K C 1.913 178.637 176.600 0.206 0.000 1.048 194 K CA 1.821 58.165 56.287 0.095 0.000 0.926 194 K CB -0.250 31.968 32.500 -0.469 0.000 0.713 194 K HN 0.321 nan 8.250 nan 0.000 0.444 195 E N 1.215 121.488 120.200 0.122 0.000 2.077 195 E HA -0.210 4.012 4.350 -0.213 0.000 0.193 195 E C 1.437 178.167 176.600 0.216 0.000 0.989 195 E CA 1.338 57.811 56.400 0.121 0.000 0.800 195 E CB 0.115 29.848 29.700 0.055 0.000 0.746 195 E HN 0.288 nan 8.360 nan 0.000 0.452 196 D N 0.179 120.742 120.400 0.271 0.000 2.123 196 D HA -0.147 4.365 4.640 -0.213 0.000 0.200 196 D C 2.030 178.574 176.300 0.406 0.000 0.976 196 D CA 0.865 55.070 54.000 0.342 0.000 0.831 196 D CB -0.122 40.884 40.800 0.342 0.000 0.974 196 D HN 0.306 nan 8.370 nan 0.000 0.469 197 Q N 0.477 120.542 119.800 0.441 0.000 2.124 197 Q HA -0.103 4.109 4.340 -0.213 0.000 0.202 197 Q C 2.265 178.598 176.000 0.554 0.000 0.977 197 Q CA 0.892 57.019 55.803 0.540 0.000 0.850 197 Q CB 0.024 29.184 28.738 0.703 0.000 0.901 197 Q HN 0.136 nan 8.270 nan 0.000 0.429 198 R N -0.503 120.194 120.500 0.329 0.000 2.075 198 R HA -0.181 4.031 4.340 -0.213 0.000 0.232 198 R C 2.086 178.365 176.300 -0.034 0.000 1.126 198 R CA 1.167 57.116 56.100 -0.252 0.000 0.963 198 R CB -0.197 29.875 30.300 -0.380 0.000 0.858 198 R HN 0.278 nan 8.270 nan 0.000 0.435 199 Y N 0.064 120.392 120.300 0.047 0.000 2.181 199 Y HA -0.292 4.136 4.550 -0.203 0.000 0.288 199 Y C 1.928 177.911 175.900 0.138 0.000 1.146 199 Y CA 1.770 59.909 58.100 0.066 0.000 1.164 199 Y CB -0.666 37.848 38.460 0.091 0.000 0.982 199 Y HN 0.155 nan 8.280 nan 0.000 0.515 200 Y N -0.538 119.808 120.300 0.077 0.000 2.145 200 Y HA -0.314 4.111 4.550 -0.209 0.000 0.286 200 Y C 2.345 178.257 175.900 0.020 0.000 1.145 200 Y CA 2.047 60.170 58.100 0.039 0.000 1.148 200 Y CB -1.013 37.548 38.460 0.168 0.000 0.981 200 Y HN 0.217 nan 8.280 nan 0.000 0.507 201 F N 1.054 121.110 119.950 0.177 0.000 2.095 201 F HA -0.268 4.147 4.527 -0.185 0.000 0.298 201 F C 1.929 177.616 175.800 -0.188 0.000 1.104 201 F CA 2.454 60.434 58.000 -0.032 0.000 1.232 201 F CB -0.796 38.119 39.000 -0.142 0.000 0.987 201 F HN 0.102 nan 8.300 nan 0.000 0.475 202 N N -0.939 117.739 118.700 -0.036 0.000 2.223 202 N HA -0.194 4.418 4.740 -0.213 0.000 0.185 202 N C 1.843 177.164 175.510 -0.315 0.000 1.016 202 N CA 1.465 54.416 53.050 -0.164 0.000 0.863 202 N CB -0.367 38.043 38.487 -0.128 0.000 0.983 202 N HN 0.298 nan 8.380 nan 0.000 0.429 203 C N 0.304 119.343 119.300 -0.433 0.000 2.476 203 C HA 0.144 4.476 4.460 -0.213 0.000 0.278 203 C C 1.259 176.044 174.990 -0.342 0.000 1.274 203 C CA 0.169 58.926 59.018 -0.435 0.000 1.713 203 C CB -0.743 26.664 27.740 -0.556 0.000 2.039 203 C HN 0.258 nan 8.230 nan 0.000 0.484 207 P HA -0.060 nan 4.420 nan 0.000 0.228 207 P C 0.126 177.173 177.300 -0.422 0.000 1.151 207 P CA 1.183 64.049 63.100 -0.390 0.000 0.770 207 P CB -0.216 31.066 31.700 -0.696 0.000 0.786 208 H N -2.217 116.883 119.070 0.051 0.000 2.492 208 H HA 0.469 5.066 4.556 0.068 0.000 0.264 208 H C 1.390 176.825 175.328 0.179 0.000 1.150 208 H CA -0.209 55.904 56.048 0.108 0.000 0.962 208 H CB 0.013 29.800 29.762 0.041 0.000 1.766 208 H HN 0.016 nan 8.280 nan 0.000 0.589 209 A N 1.797 124.760 122.820 0.239 0.000 1.948 209 A HA -0.170 4.022 4.320 -0.213 0.000 0.220 209 A C 2.385 180.093 177.584 0.207 0.000 1.177 209 A CA 1.606 53.768 52.037 0.207 0.000 0.636 209 A CB -0.677 18.416 19.000 0.155 0.000 0.815 209 A HN 0.559 nan 8.150 nan 0.000 0.449 210 I N -4.369 116.314 120.570 0.189 0.000 2.394 210 I HA -0.208 3.834 4.170 -0.213 0.000 0.251 210 I C 2.185 178.303 176.117 0.001 0.000 1.136 210 I CA 1.789 63.130 61.300 0.069 0.000 1.425 210 I CB -0.759 37.238 38.000 -0.004 0.000 1.079 210 I HN 0.303 nan 8.210 nan 0.000 0.425 211 H N 1.055 120.202 119.070 0.127 0.000 2.436 211 H HA 0.050 4.526 4.556 -0.134 0.000 0.294 211 H C 2.611 178.011 175.328 0.120 0.000 1.048 211 H CA 1.567 57.683 56.048 0.114 0.000 1.353 211 H CB 0.221 30.053 29.762 0.117 0.000 1.414 211 H HN 0.312 nan 8.280 nan 0.000 0.536 212 V N 1.394 121.464 119.914 0.261 0.000 2.343 212 V HA -0.225 3.767 4.120 -0.213 0.000 0.247 212 V C 2.195 178.407 176.094 0.197 0.000 1.051 212 V CA 1.692 64.129 62.300 0.230 0.000 1.036 212 V CB -0.384 31.608 31.823 0.282 0.000 0.654 212 V HN 0.420 nan 8.190 nan 0.000 0.451 213 E N 0.230 120.532 120.200 0.170 0.000 2.085 213 E HA -0.234 3.988 4.350 -0.213 0.000 0.194 213 E C 2.347 178.998 176.600 0.085 0.000 0.994 213 E CA 1.363 57.837 56.400 0.123 0.000 0.801 213 E CB -0.351 29.404 29.700 0.091 0.000 0.743 213 E HN 0.609 nan 8.360 nan 0.000 0.453 214 A N 1.509 124.366 122.820 0.061 0.000 1.908 214 A HA -0.168 4.024 4.320 -0.213 0.000 0.218 214 A C 2.399 180.020 177.584 0.062 0.000 1.181 214 A CA 1.843 53.905 52.037 0.041 0.000 0.627 214 A CB -0.670 18.337 19.000 0.011 0.000 0.818 214 A HN 0.308 nan 8.150 nan 0.000 0.445 215 A N -0.295 122.575 122.820 0.084 0.000 1.902 215 A HA -0.032 4.160 4.320 -0.213 0.000 0.217 215 A C 2.174 179.797 177.584 0.067 0.000 1.181 215 A CA 1.459 53.535 52.037 0.066 0.000 0.623 215 A CB -0.618 18.410 19.000 0.047 0.000 0.818 215 A HN 0.478 nan 8.150 nan 0.000 0.443 216 L N -0.733 120.549 121.223 0.098 0.000 2.042 216 L HA -0.205 4.007 4.340 -0.213 0.000 0.210 216 L C 2.790 179.704 176.870 0.072 0.000 1.076 216 L CA 1.698 56.609 54.840 0.118 0.000 0.749 216 L CB -0.541 41.610 42.059 0.153 0.000 0.893 216 L HN 0.467 nan 8.230 nan 0.000 0.432 217 E N 0.874 121.107 120.200 0.055 0.000 2.051 217 E HA -0.233 3.989 4.350 -0.213 0.000 0.192 217 E C 2.139 178.749 176.600 0.018 0.000 0.991 217 E CA 1.388 57.806 56.400 0.030 0.000 0.799 217 E CB 0.080 29.795 29.700 0.025 0.000 0.748 217 E HN 0.392 nan 8.360 nan 0.000 0.449 218 K N 0.320 120.733 120.400 0.023 0.000 2.113 218 K HA -0.159 4.033 4.320 -0.213 0.000 0.208 218 K C 2.282 178.876 176.600 -0.011 0.000 1.047 218 K CA 1.849 58.142 56.287 0.011 0.000 0.928 218 K CB -0.329 32.185 32.500 0.024 0.000 0.716 218 K HN 0.337 nan 8.250 nan 0.000 0.446 219 I N -1.906 118.664 120.570 -0.001 0.000 3.603 219 I HA -0.019 4.023 4.170 -0.213 0.000 0.297 219 I C 1.854 177.947 176.117 -0.040 0.000 1.269 219 I CA 0.455 61.739 61.300 -0.026 0.000 1.361 219 I CB 0.070 38.081 38.000 0.017 0.000 1.063 219 I HN -0.064 nan 8.210 nan 0.000 0.448 220 S N 0.352 116.042 115.700 -0.017 0.000 2.440 220 S HA -0.168 4.175 4.470 -0.213 0.000 0.238 220 S C 1.302 175.870 174.600 -0.053 0.000 1.010 220 S CA 1.335 59.521 58.200 -0.023 0.000 0.972 220 S CB -0.601 62.593 63.200 -0.008 0.000 0.774 220 S HN 0.523 nan 8.310 nan 0.000 0.501 221 D N 1.025 121.383 120.400 -0.070 0.000 2.358 221 D HA 0.327 4.839 4.640 -0.213 0.000 0.224 221 D C -0.126 176.091 176.300 -0.139 0.000 1.123 221 D CA 0.046 53.995 54.000 -0.085 0.000 0.833 221 D CB 0.157 40.917 40.800 -0.066 0.000 0.946 221 D HN 0.441 nan 8.370 nan 0.000 0.505 222 L N 0.834 121.941 121.223 -0.193 0.000 2.325 222 L HA 0.281 4.494 4.340 -0.213 0.000 0.279 222 L C 0.679 177.431 176.870 -0.196 0.000 1.054 222 L CA -0.599 54.040 54.840 -0.335 0.000 0.804 222 L CB 1.532 43.240 42.059 -0.585 0.000 1.200 222 L HN -0.360 nan 8.230 nan 0.000 0.436 223 Q N 2.386 122.107 119.800 -0.132 0.000 2.361 223 Q HA 0.318 4.530 4.340 -0.213 0.000 0.250 223 Q C -1.089 174.953 176.000 0.071 0.000 1.023 223 Q CA -0.290 55.500 55.803 -0.023 0.000 0.915 223 Q CB 1.408 30.160 28.738 0.023 0.000 1.238 223 Q HN 0.356 nan 8.270 nan 0.000 0.451 224 V N 3.658 123.572 119.914 -0.001 0.000 2.459 224 V HA 0.286 4.278 4.120 -0.213 0.000 0.295 224 V C 0.689 176.715 176.094 -0.114 0.000 1.029 224 V CA -0.525 61.785 62.300 0.017 0.000 0.874 224 V CB 1.713 33.528 31.823 -0.013 0.000 0.985 224 V HN 0.781 nan 8.190 nan 0.000 0.438 225 R N 2.451 122.886 120.500 -0.108 0.000 2.206 225 R HA 0.407 4.619 4.340 -0.213 0.000 0.198 225 R C -0.412 175.760 176.300 -0.213 0.000 0.986 225 R CA 0.293 56.298 56.100 -0.158 0.000 1.029 225 R CB 0.535 30.762 30.300 -0.121 0.000 0.966 225 R HN 0.506 nan 8.270 nan 0.000 0.487 226 L N -0.466 120.626 121.223 -0.218 0.000 2.513 226 L HA 0.337 4.549 4.340 -0.213 0.000 0.261 226 L C -1.865 174.902 176.870 -0.172 0.000 0.945 226 L CA -0.856 53.857 54.840 -0.211 0.000 0.848 226 L CB 1.593 43.583 42.059 -0.115 0.000 1.334 226 L HN -0.142 nan 8.230 nan 0.000 0.407 227 Y N 3.664 123.826 120.300 -0.230 0.000 2.454 227 Y HA 0.591 5.021 4.550 -0.200 0.000 0.345 227 Y C 0.662 176.433 175.900 -0.214 0.000 0.970 227 Y CA -1.018 56.935 58.100 -0.246 0.000 1.204 227 Y CB 1.191 39.474 38.460 -0.295 0.000 1.122 227 Y HN 0.663 nan 8.280 nan 0.000 0.514 228 A N 4.840 127.540 122.820 -0.200 0.000 2.915 228 A HA 0.474 4.667 4.320 -0.213 0.000 0.292 228 A C 0.343 177.859 177.584 -0.113 0.000 1.632 228 A CA -0.481 51.353 52.037 -0.338 0.000 1.337 228 A CB -1.258 17.085 19.000 -1.095 0.000 1.111 228 A HN 0.574 nan 8.150 nan 0.000 0.569 229 V N 0.223 120.170 119.914 0.054 0.000 3.264 229 V HA 0.658 4.650 4.120 -0.213 0.000 0.304 229 V C 1.274 177.419 176.094 0.085 0.000 1.086 229 V CA 0.325 62.653 62.300 0.045 0.000 1.090 229 V CB 0.880 32.701 31.823 -0.003 0.000 1.112 229 V HN 0.571 nan 8.190 nan 0.000 0.472 230 G N -0.395 108.377 108.800 -0.047 0.000 2.494 230 G HA2 0.082 3.914 3.960 -0.213 0.000 0.216 230 G HA3 0.082 3.914 3.960 -0.213 0.000 0.216 230 G C 0.583 175.242 174.900 -0.402 0.000 1.140 230 G CA 0.268 45.247 45.100 -0.201 0.000 0.801 230 G HN 0.811 nan 8.290 nan 0.000 0.536 231 H N -0.765 118.270 119.070 -0.059 0.000 2.667 231 H HA 0.510 4.932 4.556 -0.223 0.000 0.353 231 H C 0.734 175.945 175.328 -0.195 0.000 1.072 231 H CA -0.214 55.763 56.048 -0.118 0.000 1.214 231 H CB 1.441 31.069 29.762 -0.224 0.000 1.600 231 H HN 0.465 nan 8.280 nan 0.000 0.527 232 G N 3.263 112.050 108.800 -0.023 0.000 2.632 232 G HA2 -0.195 3.637 3.960 -0.213 0.000 0.224 232 G HA3 -0.195 3.637 3.960 -0.213 0.000 0.224 232 G C -2.708 172.073 174.900 -0.198 0.000 1.341 232 G CA -0.912 44.116 45.100 -0.120 0.000 0.880 232 G HN 0.512 nan 8.290 nan 0.000 0.566 233 P HA 0.472 nan 4.420 nan 0.000 0.271 233 P C -0.186 176.968 177.300 -0.243 0.000 1.218 233 P CA -0.352 62.530 63.100 -0.363 0.000 0.780 233 P CB 0.732 32.007 31.700 -0.708 0.000 0.901 234 L N 2.942 124.050 121.223 -0.191 0.000 2.416 234 L HA 0.076 4.288 4.340 -0.213 0.000 0.272 234 L C 0.455 177.340 176.870 0.026 0.000 1.161 234 L CA 0.109 54.912 54.840 -0.061 0.000 0.845 234 L CB 0.198 42.202 42.059 -0.092 0.000 1.119 234 L HN 0.146 nan 8.230 nan 0.000 0.464 235 V N 5.438 125.358 119.914 0.010 0.000 2.334 235 V HA 0.356 4.348 4.120 -0.213 0.000 0.267 235 V C 0.800 176.823 176.094 -0.118 0.000 1.040 235 V CA -0.330 61.941 62.300 -0.048 0.000 0.866 235 V CB 0.752 32.531 31.823 -0.074 0.000 1.019 235 V HN 0.819 nan 8.190 nan 0.000 0.468 236 R N 2.984 123.446 120.500 -0.063 0.000 1.850 236 R HA 0.110 4.322 4.340 -0.213 0.000 0.152 236 R C 1.928 178.120 176.300 -0.181 0.000 2.001 236 R CA 0.733 56.762 56.100 -0.118 0.000 1.578 236 R CB -0.225 30.032 30.300 -0.072 0.000 1.261 236 R HN 0.584 nan 8.270 nan 0.000 0.478 237 T N 0.579 115.065 114.554 -0.113 0.000 2.915 237 T HA -0.032 4.190 4.350 -0.213 0.000 0.269 237 T C 1.459 176.076 174.700 -0.139 0.000 1.071 237 T CA 1.480 63.513 62.100 -0.111 0.000 1.132 237 T CB -0.073 68.766 68.868 -0.049 0.000 0.878 237 T HN 0.249 nan 8.240 nan 0.000 0.479 238 S N 1.185 116.806 115.700 -0.131 0.000 2.603 238 S HA 0.246 4.589 4.470 -0.213 0.000 0.220 238 S C 1.707 176.019 174.600 -0.479 0.000 0.967 238 S CA -0.149 57.893 58.200 -0.264 0.000 0.920 238 S CB -0.340 62.816 63.200 -0.073 0.000 0.773 238 S HN 0.418 nan 8.310 nan 0.000 0.529 239 L N 1.433 122.382 121.223 -0.456 0.000 2.012 239 L HA -0.122 4.090 4.340 -0.213 0.000 0.210 239 L C 1.904 178.407 176.870 -0.612 0.000 1.073 239 L CA 1.688 56.120 54.840 -0.679 0.000 0.748 239 L CB -0.270 41.291 42.059 -0.831 0.000 0.891 239 L HN 0.280 nan 8.230 nan 0.000 0.431 240 I N 0.163 120.455 120.570 -0.462 0.000 2.179 240 I HA -0.262 3.780 4.170 -0.213 0.000 0.242 240 I C 2.817 178.706 176.117 -0.381 0.000 1.088 240 I CA 1.149 62.235 61.300 -0.357 0.000 1.357 240 I CB -0.604 37.246 38.000 -0.250 0.000 1.051 240 I HN 0.347 nan 8.210 nan 0.000 0.409 241 A N 0.609 123.144 122.820 -0.475 0.000 1.933 241 A HA -0.201 3.991 4.320 -0.213 0.000 0.218 241 A C 2.243 179.309 177.584 -0.863 0.000 1.175 241 A CA 1.484 53.169 52.037 -0.586 0.000 0.628 241 A CB -0.704 17.915 19.000 -0.635 0.000 0.814 241 A HN 0.391 nan 8.150 nan 0.000 0.444 242 L N -0.368 120.273 121.223 -0.969 0.000 2.109 242 L HA -0.055 4.157 4.340 -0.213 0.000 0.207 242 L C 2.385 179.034 176.870 -0.369 0.000 1.086 242 L CA 2.663 57.041 54.840 -0.769 0.000 0.760 242 L CB -1.004 40.748 42.059 -0.512 0.000 0.910 242 L HN 0.347 nan 8.230 nan 0.000 0.437 243 T N -0.990 113.362 114.554 -0.337 0.000 2.746 243 T HA -0.229 3.993 4.350 -0.213 0.000 0.267 243 T C 1.754 176.408 174.700 -0.077 0.000 1.039 243 T CA 1.610 63.633 62.100 -0.129 0.000 1.142 243 T CB -0.182 68.600 68.868 -0.143 0.000 0.866 243 T HN 0.333 nan 8.240 nan 0.000 0.444 244 Q N 1.380 121.068 119.800 -0.186 0.000 2.084 244 Q HA 0.056 4.268 4.340 -0.213 0.000 0.202 244 Q C 2.298 178.144 176.000 -0.256 0.000 0.978 244 Q CA 1.778 57.480 55.803 -0.168 0.000 0.844 244 Q CB -0.748 27.894 28.738 -0.159 0.000 0.898 244 Q HN 0.496 nan 8.270 nan 0.000 0.426 245 A N -0.608 121.956 122.820 -0.426 0.000 1.883 245 A HA -0.205 3.987 4.320 -0.213 0.000 0.217 245 A C 1.920 178.940 177.584 -0.941 0.000 1.186 245 A CA 1.621 53.121 52.037 -0.894 0.000 0.624 245 A CB -1.185 17.134 19.000 -1.135 0.000 0.822 245 A HN 0.531 nan 8.150 nan 0.000 0.444 246 Y N 0.012 119.968 120.300 -0.572 0.000 2.151 246 Y HA -0.196 4.218 4.550 -0.227 0.000 0.284 246 Y C 2.944 178.789 175.900 -0.092 0.000 1.166 246 Y CA 0.830 58.822 58.100 -0.179 0.000 1.163 246 Y CB -0.767 37.831 38.460 0.230 0.000 0.974 246 Y HN 0.347 nan 8.280 nan 0.000 0.511 247 A N -0.127 122.727 122.820 0.056 0.000 1.898 247 A HA -0.172 4.020 4.320 -0.213 0.000 0.216 247 A C 1.996 179.568 177.584 -0.019 0.000 1.181 247 A CA 1.934 53.998 52.037 0.045 0.000 0.620 247 A CB -0.681 18.336 19.000 0.028 0.000 0.819 247 A HN 0.373 nan 8.150 nan 0.000 0.442 248 D N -0.826 119.498 120.400 -0.127 0.000 2.097 248 D HA -0.160 4.352 4.640 -0.213 0.000 0.195 248 D C 1.773 178.074 176.300 0.001 0.000 0.989 248 D CA 1.033 54.979 54.000 -0.090 0.000 0.827 248 D CB -0.425 40.286 40.800 -0.148 0.000 0.966 248 D HN 0.668 nan 8.370 nan 0.000 0.456 249 W N 1.564 122.734 121.300 -0.215 0.000 2.363 249 W HA -0.037 4.490 4.660 -0.222 0.000 0.296 249 W C 2.570 179.003 176.519 -0.144 0.000 1.212 249 W CA 0.416 57.536 57.345 -0.376 0.000 1.260 249 W CB -1.382 27.416 29.460 -1.103 0.000 1.131 249 W HN -0.053 nan 8.180 nan 0.000 0.530 250 S N 0.484 116.290 115.700 0.177 0.000 2.368 250 S HA -0.179 4.163 4.470 -0.213 0.000 0.224 250 S C 1.881 176.570 174.600 0.148 0.000 1.029 250 S CA 1.871 60.249 58.200 0.296 0.000 0.988 250 S CB -0.405 62.972 63.200 0.296 0.000 0.838 250 S HN 0.421 nan 8.310 nan 0.000 0.462 251 K N 1.982 122.441 120.400 0.098 0.000 2.097 251 K HA 0.092 4.284 4.320 -0.213 0.000 0.205 251 K C 2.216 178.844 176.600 0.047 0.000 1.050 251 K CA 1.257 57.579 56.287 0.058 0.000 0.938 251 K CB -0.497 32.029 32.500 0.044 0.000 0.718 251 K HN 0.248 nan 8.250 nan 0.000 0.442 252 A N 1.664 124.528 122.820 0.072 0.000 1.908 252 A HA -0.247 3.945 4.320 -0.213 0.000 0.218 252 A C 2.262 179.861 177.584 0.024 0.000 1.181 252 A CA 1.942 54.022 52.037 0.070 0.000 0.627 252 A CB -0.665 18.401 19.000 0.110 0.000 0.818 252 A HN 0.502 nan 8.150 nan 0.000 0.445 253 Q N 0.053 119.857 119.800 0.007 0.000 2.124 253 Q HA -0.126 4.086 4.340 -0.213 0.000 0.202 253 Q C 1.870 177.680 176.000 -0.316 0.000 0.977 253 Q CA 2.179 57.888 55.803 -0.156 0.000 0.850 253 Q CB -0.340 28.321 28.738 -0.128 0.000 0.901 253 Q HN 0.661 nan 8.270 nan 0.000 0.429 254 K N -0.466 119.844 120.400 -0.150 0.000 2.147 254 K HA -0.080 4.112 4.320 -0.213 0.000 0.205 254 K C 1.964 178.518 176.600 -0.077 0.000 1.049 254 K CA 1.140 57.385 56.287 -0.071 0.000 0.936 254 K CB -0.112 32.391 32.500 0.005 0.000 0.722 254 K HN 0.236 nan 8.250 nan 0.000 0.446 255 L N 0.883 122.041 121.223 -0.107 0.000 1.994 255 L HA -0.210 4.002 4.340 -0.213 0.000 0.208 255 L C 2.356 179.064 176.870 -0.269 0.000 1.071 255 L CA 1.190 55.886 54.840 -0.240 0.000 0.745 255 L CB -0.440 41.571 42.059 -0.081 0.000 0.892 255 L HN 0.210 nan 8.230 nan 0.000 0.431 256 E N -0.344 119.832 120.200 -0.041 0.000 2.058 256 E HA -0.248 3.974 4.350 -0.213 0.000 0.194 256 E C 1.991 178.618 176.600 0.045 0.000 0.997 256 E CA 1.457 57.902 56.400 0.074 0.000 0.801 256 E CB -0.549 29.176 29.700 0.042 0.000 0.746 256 E HN 0.625 nan 8.360 nan 0.000 0.450 257 H N -0.334 118.687 119.070 -0.083 0.000 2.265 257 H HA -0.134 4.290 4.556 -0.219 0.000 0.293 257 H C 1.412 176.520 175.328 -0.367 0.000 1.089 257 H CA 0.926 56.846 56.048 -0.213 0.000 1.244 257 H CB -0.266 29.421 29.762 -0.125 0.000 1.355 257 H HN 0.215 nan 8.280 nan 0.000 0.485 258 H N 1.749 120.739 119.070 -0.134 0.000 3.342 258 H HA -0.081 4.346 4.556 -0.215 0.000 0.237 258 H C -0.587 174.700 175.328 -0.068 0.000 1.044 258 H CA -0.140 55.820 56.048 -0.146 0.000 1.436 258 H CB -0.737 28.946 29.762 -0.132 0.000 1.569 258 H HN 0.493 nan 8.280 nan 0.000 0.507 259 H N 5.376 124.332 119.070 -0.191 0.000 4.181 259 H HA -0.036 4.392 4.556 -0.213 0.000 0.216 259 H C 0.750 176.038 175.328 -0.067 0.000 1.325 259 H CA 0.788 56.790 56.048 -0.077 0.000 1.529 259 H CB -0.579 29.143 29.762 -0.065 0.000 1.761 259 H HN 0.731 nan 8.280 nan 0.000 0.727 260 H N 0.000 119.062 119.070 -0.013 0.000 2.539 260 H HA 0.000 4.429 4.556 -0.212 0.000 0.296 260 H CA 0.000 56.061 56.048 0.021 0.000 1.023 260 H CB 0.000 29.863 29.762 0.168 0.000 1.292 260 H HN 0.000 nan 8.280 nan 0.000 0.496