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 2gkj_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQFSKMHGLG NDFVVVDGVT QNVFFTPETI RRLANRHCGI GFDQLLIVEA DATA SEQUENCE PYDPELDFHY RIFNADGSEV SQCGNGARCF ARFVTLKGLT NKKDISVSTQ DATA SEQUENCE KGNMVLTVKD DNQIRVNMGE PIWEPAKIPF TANKFEKNYI LRTDIQTVLC DATA SEQUENCE GAVSMGNPHC VVQVDDIQTA NVEQLGPLLE SHERFPERVN AGFMQIINKE DATA SEQUENCE HIKLRVYERG AGETQACGSG ACAAVAVGIM QGLLNNNVQV DLPGGSLMIE DATA SEQUENCE WNGVGHPLYM TGEATHIYDG FITL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.472 176.300 0.287 0.000 1.140 1 M CA 0.000 55.392 55.300 0.154 0.000 0.988 1 M CB 0.000 32.640 32.600 0.067 0.000 1.302 2 Q N 4.219 124.204 119.800 0.309 0.000 2.259 2 Q HA 0.734 5.069 4.340 -0.008 0.000 0.249 2 Q C -1.206 174.951 176.000 0.263 0.000 0.914 2 Q CA -0.195 55.762 55.803 0.258 0.000 0.904 2 Q CB 1.581 30.428 28.738 0.181 0.000 1.213 2 Q HN 0.532 nan 8.270 nan 0.000 0.428 3 F N -2.207 117.814 119.950 0.118 0.000 2.685 3 F HA 0.742 5.264 4.527 -0.008 0.000 0.315 3 F C -1.036 174.806 175.800 0.069 0.000 1.126 3 F CA -1.042 56.985 58.000 0.044 0.000 0.950 3 F CB 1.347 40.328 39.000 -0.032 0.000 1.360 3 F HN 0.265 nan 8.300 nan 0.000 0.469 4 S N 0.646 116.460 115.700 0.189 0.000 2.566 4 S HA 0.625 5.090 4.470 -0.008 0.000 0.298 4 S C -1.369 173.227 174.600 -0.007 0.000 1.083 4 S CA -0.811 57.434 58.200 0.075 0.000 0.978 4 S CB 1.856 65.286 63.200 0.382 0.000 1.073 4 S HN 0.679 nan 8.310 nan 0.000 0.491 5 K N 1.975 122.149 120.400 -0.377 0.000 2.206 5 K HA 0.695 5.010 4.320 -0.008 0.000 0.264 5 K C -0.972 175.476 176.600 -0.254 0.000 0.967 5 K CA -0.131 55.925 56.287 -0.385 0.000 0.844 5 K CB 0.603 32.541 32.500 -0.938 0.000 1.099 5 K HN 0.651 nan 8.250 nan 0.000 0.441 6 M N 2.483 122.076 119.600 -0.011 0.000 2.664 6 M HA 0.413 4.888 4.480 -0.008 0.000 0.279 6 M C -1.169 175.296 176.300 0.275 0.000 1.275 6 M CA -1.059 54.291 55.300 0.084 0.000 0.829 6 M CB 2.446 35.097 32.600 0.085 0.000 1.727 6 M HN 0.908 nan 8.290 nan 0.000 0.459 7 H N -1.590 117.587 119.070 0.178 0.000 3.016 7 H HA 0.821 5.373 4.556 -0.007 0.000 0.362 7 H C -1.246 174.217 175.328 0.225 0.000 1.233 7 H CA -0.967 55.231 56.048 0.250 0.000 1.124 7 H CB 1.784 31.621 29.762 0.125 0.000 1.850 7 H HN 0.806 nan 8.280 nan 0.000 0.549 8 G N 1.510 110.496 108.800 0.310 0.000 2.730 8 G HA2 0.487 4.442 3.960 -0.008 0.000 0.291 8 G HA3 0.487 4.442 3.960 -0.008 0.000 0.291 8 G C -0.203 174.871 174.900 0.289 0.000 1.456 8 G CA -0.977 44.224 45.100 0.168 0.000 0.996 8 G HN 0.953 nan 8.290 nan 0.000 0.528 9 L N 1.045 122.441 121.223 0.288 0.000 3.839 9 L HA -0.306 4.029 4.340 -0.008 0.000 0.416 9 L C 1.805 178.807 176.870 0.219 0.000 1.195 9 L CA 0.828 55.812 54.840 0.240 0.000 0.946 9 L CB -1.193 40.954 42.059 0.147 0.000 1.891 9 L HN 1.553 nan 8.230 nan 0.000 0.963 10 G N -0.517 108.478 108.800 0.324 0.000 2.179 10 G HA2 -0.353 3.602 3.960 -0.008 0.000 0.260 10 G HA3 -0.353 3.602 3.960 -0.008 0.000 0.260 10 G C 0.160 175.079 174.900 0.032 0.000 0.977 10 G CA 0.426 45.537 45.100 0.019 0.000 0.641 10 G HN 0.678 nan 8.290 nan 0.000 0.533 11 N N 1.378 120.141 118.700 0.106 0.000 2.408 11 N HA 0.368 5.104 4.740 -0.008 0.000 0.257 11 N C -0.689 174.737 175.510 -0.139 0.000 1.064 11 N CA 0.044 53.076 53.050 -0.031 0.000 0.952 11 N CB 0.437 38.958 38.487 0.056 0.000 1.093 11 N HN 0.417 nan 8.380 nan 0.000 0.490 12 D N 2.973 123.182 120.400 -0.320 0.000 2.198 12 D HA 0.340 4.975 4.640 -0.008 0.000 0.247 12 D C -0.918 175.075 176.300 -0.512 0.000 1.010 12 D CA -0.274 53.604 54.000 -0.204 0.000 0.880 12 D CB 1.001 41.785 40.800 -0.026 0.000 1.209 12 D HN 0.270 nan 8.370 nan 0.000 0.451 13 F N -0.135 119.847 119.950 0.053 0.000 2.578 13 F HA 0.343 4.866 4.527 -0.006 0.000 0.311 13 F C -0.111 175.602 175.800 -0.145 0.000 1.094 13 F CA -1.183 56.791 58.000 -0.044 0.000 0.923 13 F CB 2.392 41.366 39.000 -0.043 0.000 1.230 13 F HN 0.049 nan 8.300 nan 0.000 0.450 14 V N 3.779 123.573 119.914 -0.200 0.000 2.439 14 V HA 0.530 4.645 4.120 -0.008 0.000 0.282 14 V C -0.530 175.432 176.094 -0.221 0.000 1.039 14 V CA -0.615 61.516 62.300 -0.282 0.000 0.913 14 V CB 1.583 33.002 31.823 -0.672 0.000 0.983 14 V HN 0.516 nan 8.190 nan 0.000 0.460 15 V N 5.840 125.633 119.914 -0.202 0.000 2.540 15 V HA 0.551 4.666 4.120 -0.008 0.000 0.302 15 V C -0.385 175.425 176.094 -0.474 0.000 1.035 15 V CA -0.584 61.458 62.300 -0.430 0.000 0.873 15 V CB 2.030 33.410 31.823 -0.738 0.000 0.992 15 V HN 0.577 nan 8.190 nan 0.000 0.428 16 V N 2.877 122.562 119.914 -0.383 0.000 2.487 16 V HA 0.378 4.494 4.120 -0.008 0.000 0.298 16 V C -0.401 175.601 176.094 -0.154 0.000 1.028 16 V CA -0.675 61.529 62.300 -0.160 0.000 0.860 16 V CB 2.027 33.856 31.823 0.011 0.000 0.991 16 V HN 0.926 nan 8.190 nan 0.000 0.427 17 D N 3.822 124.244 120.400 0.037 0.000 2.342 17 D HA 0.220 4.855 4.640 -0.008 0.000 0.260 17 D C 0.981 177.338 176.300 0.096 0.000 1.278 17 D CA 0.321 54.400 54.000 0.132 0.000 0.910 17 D CB 1.414 42.363 40.800 0.248 0.000 1.079 17 D HN 0.705 nan 8.370 nan 0.000 0.496 18 G N 2.504 111.356 108.800 0.087 0.000 3.502 18 G HA2 0.101 4.056 3.960 -0.008 0.000 0.267 18 G HA3 0.101 4.056 3.960 -0.008 0.000 0.267 18 G C 1.245 176.211 174.900 0.110 0.000 1.090 18 G CA -0.124 45.035 45.100 0.098 0.000 0.795 18 G HN 0.451 nan 8.290 nan 0.000 0.535 19 V N 0.881 120.868 119.914 0.121 0.000 2.426 19 V HA -0.046 4.070 4.120 -0.008 0.000 0.242 19 V C 2.881 179.030 176.094 0.092 0.000 1.036 19 V CA 2.297 64.671 62.300 0.125 0.000 1.044 19 V CB -0.156 31.772 31.823 0.176 0.000 0.688 19 V HN 0.513 nan 8.190 nan 0.000 0.462 20 T N -2.522 112.085 114.554 0.088 0.000 3.086 20 T HA 0.228 4.573 4.350 -0.008 0.000 0.250 20 T C 0.533 175.277 174.700 0.072 0.000 1.074 20 T CA -0.020 62.122 62.100 0.070 0.000 0.988 20 T CB 0.104 69.007 68.868 0.059 0.000 0.988 20 T HN 0.489 nan 8.240 nan 0.000 0.530 21 Q N 1.077 120.926 119.800 0.082 0.000 2.413 21 Q HA 0.489 4.824 4.340 -0.008 0.000 0.276 21 Q C -1.345 174.707 176.000 0.085 0.000 1.099 21 Q CA -1.050 54.803 55.803 0.083 0.000 0.814 21 Q CB 1.517 30.308 28.738 0.088 0.000 1.379 21 Q HN 0.094 nan 8.270 nan 0.000 0.436 22 N N 1.022 119.780 118.700 0.096 0.000 2.437 22 N HA 0.259 4.994 4.740 -0.008 0.000 0.243 22 N C -1.718 173.870 175.510 0.130 0.000 1.041 22 N CA -0.108 53.026 53.050 0.141 0.000 0.940 22 N CB 0.846 39.445 38.487 0.187 0.000 1.133 22 N HN 0.276 nan 8.380 nan 0.000 0.506 23 V N 5.399 125.366 119.914 0.088 0.000 2.384 23 V HA 0.653 4.769 4.120 -0.008 0.000 0.287 23 V C -0.610 175.359 176.094 -0.207 0.000 1.020 23 V CA -0.615 61.617 62.300 -0.113 0.000 0.850 23 V CB -0.045 31.727 31.823 -0.085 0.000 0.987 23 V HN 0.556 nan 8.190 nan 0.000 0.436 24 F N 3.751 123.355 119.950 -0.577 0.000 2.719 24 F HA 0.923 5.446 4.527 -0.008 0.000 0.309 24 F C -1.314 174.046 175.800 -0.734 0.000 1.138 24 F CA -1.676 55.864 58.000 -0.767 0.000 0.943 24 F CB 1.445 40.263 39.000 -0.304 0.000 1.304 24 F HN 0.441 nan 8.300 nan 0.000 0.445 25 F N -1.561 118.414 119.950 0.042 0.000 2.807 25 F HA 0.662 5.185 4.527 -0.007 0.000 0.316 25 F C -0.581 175.219 175.800 0.000 0.000 1.162 25 F CA -1.103 56.860 58.000 -0.061 0.000 0.910 25 F CB 1.136 40.016 39.000 -0.199 0.000 1.314 25 F HN 0.752 nan 8.300 nan 0.000 0.454 26 T N -2.211 112.501 114.554 0.263 0.000 2.874 26 T HA 0.403 4.749 4.350 -0.008 0.000 0.281 26 T C -2.233 172.535 174.700 0.113 0.000 0.994 26 T CA -1.837 60.365 62.100 0.170 0.000 1.015 26 T CB 1.536 70.469 68.868 0.108 0.000 1.028 26 T HN 0.391 nan 8.240 nan 0.000 0.523 27 P HA -0.064 nan 4.420 nan 0.000 0.218 27 P C 1.204 178.506 177.300 0.004 0.000 1.148 27 P CA 0.991 64.127 63.100 0.060 0.000 0.822 27 P CB 0.054 31.801 31.700 0.079 0.000 0.784 28 E N -1.085 119.121 120.200 0.010 0.000 2.077 28 E HA -0.128 4.217 4.350 -0.008 0.000 0.193 28 E C 2.033 178.604 176.600 -0.048 0.000 0.989 28 E CA 1.626 58.017 56.400 -0.015 0.000 0.800 28 E CB -1.307 28.393 29.700 -0.000 0.000 0.746 28 E HN 0.201 nan 8.360 nan 0.000 0.452 29 T N 0.525 115.049 114.554 -0.050 0.000 2.777 29 T HA -0.075 4.271 4.350 -0.008 0.000 0.266 29 T C 1.883 176.471 174.700 -0.188 0.000 1.040 29 T CA 0.946 62.986 62.100 -0.099 0.000 1.141 29 T CB -0.245 68.585 68.868 -0.064 0.000 0.868 29 T HN 0.089 nan 8.240 nan 0.000 0.444 30 I N 0.778 121.200 120.570 -0.246 0.000 2.163 30 I HA -0.227 3.938 4.170 -0.008 0.000 0.243 30 I C 2.789 178.818 176.117 -0.146 0.000 1.085 30 I CA 1.466 62.614 61.300 -0.254 0.000 1.347 30 I CB -0.355 37.503 38.000 -0.236 0.000 1.044 30 I HN 0.137 nan 8.210 nan 0.000 0.408 31 R N 0.156 120.580 120.500 -0.127 0.000 2.096 31 R HA -0.173 4.162 4.340 -0.008 0.000 0.235 31 R C 2.442 178.633 176.300 -0.181 0.000 1.127 31 R CA 1.242 57.254 56.100 -0.146 0.000 0.968 31 R CB -0.404 29.841 30.300 -0.091 0.000 0.861 31 R HN 0.355 nan 8.270 nan 0.000 0.440 32 R N 1.196 121.609 120.500 -0.145 0.000 2.073 32 R HA -0.097 4.238 4.340 -0.008 0.000 0.234 32 R C 2.147 178.340 176.300 -0.179 0.000 1.134 32 R CA 1.292 57.310 56.100 -0.136 0.000 0.952 32 R CB -0.204 30.036 30.300 -0.100 0.000 0.850 32 R HN 0.179 nan 8.270 nan 0.000 0.433 33 L N 0.134 121.244 121.223 -0.189 0.000 2.141 33 L HA -0.025 4.310 4.340 -0.008 0.000 0.209 33 L C 2.604 179.218 176.870 -0.426 0.000 1.094 33 L CA 0.964 55.701 54.840 -0.171 0.000 0.763 33 L CB -0.488 41.545 42.059 -0.042 0.000 0.908 33 L HN 0.316 nan 8.230 nan 0.000 0.437 34 A N -0.428 121.900 122.820 -0.820 0.000 2.067 34 A HA -0.133 4.182 4.320 -0.008 0.000 0.219 34 A C 1.243 178.393 177.584 -0.723 0.000 1.158 34 A CA 0.422 51.584 52.037 -1.459 0.000 0.661 34 A CB -0.579 17.739 19.000 -1.137 0.000 0.801 34 A HN 0.419 nan 8.150 nan 0.000 0.452 35 N N 0.367 118.811 118.700 -0.426 0.000 2.454 35 N HA 0.016 4.751 4.740 -0.008 0.000 0.260 35 N C 0.751 176.111 175.510 -0.251 0.000 1.218 35 N CA 0.078 52.969 53.050 -0.265 0.000 0.904 35 N CB 0.428 38.818 38.487 -0.161 0.000 1.065 35 N HN 0.364 nan 8.380 nan 0.000 0.462 36 R N 2.136 122.475 120.500 -0.268 0.000 2.193 36 R HA -0.056 4.279 4.340 -0.008 0.000 0.213 36 R C 0.771 176.818 176.300 -0.421 0.000 1.055 36 R CA 1.099 56.983 56.100 -0.359 0.000 0.995 36 R CB 0.070 30.102 30.300 -0.447 0.000 0.893 36 R HN 0.691 nan 8.270 nan 0.000 0.459 37 H N -2.397 116.627 119.070 -0.078 0.000 2.604 37 H HA 0.123 4.673 4.556 -0.009 0.000 0.273 37 H C 1.278 176.574 175.328 -0.053 0.000 0.971 37 H CA 0.494 56.508 56.048 -0.057 0.000 1.249 37 H CB 0.603 30.334 29.762 -0.052 0.000 1.449 37 H HN 0.073 nan 8.280 nan 0.000 0.512 38 C N 0.253 119.570 119.300 0.028 0.000 3.183 38 C HA 0.527 4.982 4.460 -0.008 0.000 0.285 38 C C 1.581 176.545 174.990 -0.043 0.000 1.313 38 C CA 0.118 59.133 59.018 -0.005 0.000 1.711 38 C CB -0.236 27.499 27.740 -0.009 0.000 2.135 38 C HN 0.631 nan 8.230 nan 0.000 0.651 39 G N 0.091 108.845 108.800 -0.077 0.000 3.211 39 G HA2 0.543 4.498 3.960 -0.008 0.000 0.167 39 G HA3 0.543 4.498 3.960 -0.008 0.000 0.167 39 G C 0.533 175.391 174.900 -0.070 0.000 1.212 39 G CA -0.267 44.775 45.100 -0.096 0.000 0.928 39 G HN 0.086 nan 8.290 nan 0.000 0.607 40 I N 0.682 121.209 120.570 -0.071 0.000 2.339 40 I HA 0.261 4.426 4.170 -0.008 0.000 0.245 40 I C 1.341 177.471 176.117 0.022 0.000 1.096 40 I CA 1.364 62.677 61.300 0.023 0.000 1.408 40 I CB -0.242 37.756 38.000 -0.003 0.000 1.092 40 I HN 0.769 nan 8.210 nan 0.000 0.423 41 G N 2.135 110.867 108.800 -0.113 0.000 3.439 41 G HA2 -0.087 3.868 3.960 -0.008 0.000 0.686 41 G HA3 -0.087 3.868 3.960 -0.008 0.000 0.686 41 G C -0.713 174.159 174.900 -0.048 0.000 1.075 41 G CA -0.398 44.590 45.100 -0.187 0.000 0.926 41 G HN 0.367 nan 8.290 nan 0.000 0.485 42 F N -0.302 119.560 119.950 -0.147 0.000 2.719 42 F HA 0.724 5.247 4.527 -0.007 0.000 0.309 42 F C -0.022 175.661 175.800 -0.195 0.000 1.138 42 F CA -1.216 56.681 58.000 -0.171 0.000 0.943 42 F CB 0.388 39.289 39.000 -0.166 0.000 1.304 42 F HN 0.135 nan 8.300 nan 0.000 0.445 43 D N -0.100 120.312 120.400 0.021 0.000 2.162 43 D HA 0.085 4.720 4.640 -0.008 0.000 0.205 43 D C -0.019 176.326 176.300 0.074 0.000 0.964 43 D CA 1.597 55.552 54.000 -0.075 0.000 0.847 43 D CB 0.251 40.903 40.800 -0.247 0.000 0.988 43 D HN 0.558 nan 8.370 nan 0.000 0.480 44 Q N -0.598 119.244 119.800 0.070 0.000 2.416 44 Q HA 0.572 4.907 4.340 -0.008 0.000 0.281 44 Q C -1.389 174.570 176.000 -0.068 0.000 1.067 44 Q CA -0.500 55.392 55.803 0.149 0.000 0.809 44 Q CB 3.247 32.110 28.738 0.208 0.000 1.418 44 Q HN 0.003 nan 8.270 nan 0.000 0.411 45 L N 2.269 123.404 121.223 -0.146 0.000 2.341 45 L HA 0.682 5.018 4.340 -0.008 0.000 0.278 45 L C -1.758 175.176 176.870 0.106 0.000 1.005 45 L CA -0.561 54.063 54.840 -0.360 0.000 0.818 45 L CB 0.810 42.450 42.059 -0.697 0.000 1.259 45 L HN 0.578 nan 8.230 nan 0.000 0.418 46 L N 5.679 126.958 121.223 0.094 0.000 2.342 46 L HA 0.605 4.941 4.340 -0.008 0.000 0.271 46 L C -0.719 176.254 176.870 0.172 0.000 1.008 46 L CA -0.749 54.229 54.840 0.230 0.000 0.818 46 L CB 2.041 44.250 42.059 0.249 0.000 1.296 46 L HN 0.527 nan 8.230 nan 0.000 0.427 47 I N 1.982 122.730 120.570 0.298 0.000 2.474 47 I HA 0.383 4.548 4.170 -0.008 0.000 0.294 47 I C -0.479 175.800 176.117 0.270 0.000 1.005 47 I CA -0.990 60.441 61.300 0.218 0.000 1.113 47 I CB 2.399 40.575 38.000 0.292 0.000 1.289 47 I HN 0.196 nan 8.210 nan 0.000 0.436 48 V N 5.769 125.723 119.914 0.066 0.000 2.385 48 V HA 0.309 4.424 4.120 -0.008 0.000 0.269 48 V C 0.115 176.330 176.094 0.201 0.000 1.043 48 V CA -0.342 61.996 62.300 0.063 0.000 0.906 48 V CB 0.814 32.402 31.823 -0.392 0.000 0.995 48 V HN 0.733 nan 8.190 nan 0.000 0.467 49 E N 2.333 122.743 120.200 0.350 0.000 2.320 49 E HA 0.751 5.096 4.350 -0.008 0.000 0.264 49 E C -0.291 176.506 176.600 0.329 0.000 0.923 49 E CA -0.999 55.579 56.400 0.297 0.000 0.796 49 E CB 2.195 32.077 29.700 0.303 0.000 1.262 49 E HN 0.745 nan 8.360 nan 0.000 0.428 50 A N 2.298 125.217 122.820 0.164 0.000 2.483 50 A HA 0.273 4.588 4.320 -0.008 0.000 0.238 50 A C -2.117 175.452 177.584 -0.025 0.000 1.070 50 A CA -0.856 51.224 52.037 0.072 0.000 0.770 50 A CB -0.395 18.591 19.000 -0.023 0.000 1.008 50 A HN 0.274 nan 8.150 nan 0.000 0.497 51 P HA 0.168 nan 4.420 nan 0.000 0.278 51 P C -0.398 176.806 177.300 -0.161 0.000 1.238 51 P CA 0.083 63.173 63.100 -0.016 0.000 0.794 51 P CB 0.421 32.132 31.700 0.018 0.000 0.955 52 Y N -0.563 119.717 120.300 -0.034 0.000 2.337 52 Y HA -0.027 4.518 4.550 -0.008 0.000 0.293 52 Y C 1.403 177.285 175.900 -0.030 0.000 1.123 52 Y CA 0.942 59.007 58.100 -0.058 0.000 1.201 52 Y CB 0.012 38.402 38.460 -0.117 0.000 1.011 52 Y HN 0.283 nan 8.280 nan 0.000 0.545 53 D N 1.326 121.805 120.400 0.132 0.000 2.380 53 D HA 0.092 4.727 4.640 -0.008 0.000 0.230 53 D C -1.928 174.390 176.300 0.030 0.000 1.154 53 D CA -2.707 51.335 54.000 0.070 0.000 0.859 53 D CB 1.316 42.156 40.800 0.067 0.000 1.045 53 D HN 0.034 nan 8.370 nan 0.000 0.495 54 P HA -0.074 nan 4.420 nan 0.000 0.230 54 P C 0.524 177.810 177.300 -0.023 0.000 1.158 54 P CA 0.644 63.734 63.100 -0.016 0.000 0.769 54 P CB 0.411 32.102 31.700 -0.014 0.000 0.807 55 E N -0.486 119.709 120.200 -0.008 0.000 2.418 55 E HA 0.019 4.365 4.350 -0.008 0.000 0.197 55 E C 0.904 177.493 176.600 -0.017 0.000 1.026 55 E CA 0.149 56.542 56.400 -0.012 0.000 0.862 55 E CB -0.117 29.583 29.700 0.000 0.000 0.799 55 E HN 0.354 nan 8.360 nan 0.000 0.518 56 L N 0.721 121.937 121.223 -0.013 0.000 2.431 56 L HA 0.121 4.457 4.340 -0.008 0.000 0.260 56 L C 1.126 177.941 176.870 -0.092 0.000 1.098 56 L CA -0.601 54.231 54.840 -0.014 0.000 0.800 56 L CB 0.655 42.737 42.059 0.039 0.000 1.210 56 L HN -0.096 nan 8.230 nan 0.000 0.465 57 D N -0.154 120.166 120.400 -0.133 0.000 2.197 57 D HA 0.111 4.746 4.640 -0.008 0.000 0.212 57 D C -0.216 175.612 176.300 -0.786 0.000 0.963 57 D CA 1.531 55.258 54.000 -0.455 0.000 0.864 57 D CB 0.424 40.991 40.800 -0.388 0.000 1.009 57 D HN 0.120 nan 8.370 nan 0.000 0.479 58 F N -1.362 118.683 119.950 0.159 0.000 2.662 58 F HA 0.303 4.825 4.527 -0.008 0.000 0.312 58 F C -0.172 175.785 175.800 0.260 0.000 1.113 58 F CA -1.159 56.981 58.000 0.234 0.000 0.951 58 F CB 1.422 40.664 39.000 0.405 0.000 1.344 58 F HN -0.266 nan 8.300 nan 0.000 0.462 59 H N 0.242 119.555 119.070 0.405 0.000 2.472 59 H HA 0.465 5.016 4.556 -0.008 0.000 0.338 59 H C -1.877 173.690 175.328 0.398 0.000 1.133 59 H CA -0.816 55.419 56.048 0.312 0.000 1.216 59 H CB 1.195 31.106 29.762 0.248 0.000 1.497 59 H HN 0.477 nan 8.280 nan 0.000 0.500 60 Y N 5.137 125.172 120.300 -0.442 0.000 2.326 60 Y HA 0.477 5.021 4.550 -0.008 0.000 0.331 60 Y C -1.061 174.606 175.900 -0.387 0.000 0.962 60 Y CA -1.209 56.695 58.100 -0.327 0.000 1.167 60 Y CB 0.532 38.615 38.460 -0.629 0.000 1.148 60 Y HN 0.722 nan 8.280 nan 0.000 0.463 61 R N 5.604 126.044 120.500 -0.100 0.000 2.664 61 R HA 0.744 5.080 4.340 -0.008 0.000 0.286 61 R C -1.503 174.632 176.300 -0.276 0.000 0.967 61 R CA -1.033 54.908 56.100 -0.265 0.000 0.933 61 R CB 2.036 32.338 30.300 0.003 0.000 1.146 61 R HN 0.607 nan 8.270 nan 0.000 0.468 62 I N 2.295 122.558 120.570 -0.512 0.000 2.498 62 I HA 0.366 4.531 4.170 -0.008 0.000 0.290 62 I C -1.075 174.742 176.117 -0.499 0.000 1.032 62 I CA -0.250 60.845 61.300 -0.341 0.000 1.073 62 I CB 1.442 39.221 38.000 -0.369 0.000 1.251 62 I HN 0.373 nan 8.210 nan 0.000 0.426 63 F N 3.947 123.912 119.950 0.025 0.000 2.520 63 F HA 0.507 5.029 4.527 -0.009 0.000 0.322 63 F C 0.529 176.361 175.800 0.054 0.000 1.103 63 F CA -0.824 57.199 58.000 0.039 0.000 0.926 63 F CB 1.237 40.264 39.000 0.045 0.000 1.154 63 F HN 0.349 nan 8.300 nan 0.000 0.453 64 N N 0.860 119.675 118.700 0.191 0.000 2.445 64 N HA 0.273 5.008 4.740 -0.008 0.000 0.264 64 N C 0.926 176.538 175.510 0.171 0.000 1.227 64 N CA 0.205 53.336 53.050 0.136 0.000 0.963 64 N CB 1.383 39.902 38.487 0.054 0.000 1.188 64 N HN 0.783 nan 8.380 nan 0.000 0.491 65 A N 0.644 123.524 122.820 0.102 0.000 2.024 65 A HA -0.202 4.113 4.320 -0.008 0.000 0.220 65 A C 1.227 178.779 177.584 -0.053 0.000 1.164 65 A CA 1.835 53.859 52.037 -0.023 0.000 0.643 65 A CB -0.414 18.495 19.000 -0.151 0.000 0.806 65 A HN 0.780 nan 8.150 nan 0.000 0.451 66 D N -2.125 118.267 120.400 -0.013 0.000 2.349 66 D HA 0.253 4.888 4.640 -0.008 0.000 0.224 66 D C 1.149 177.461 176.300 0.020 0.000 1.029 66 D CA 0.971 54.964 54.000 -0.013 0.000 0.879 66 D CB -0.598 40.197 40.800 -0.008 0.000 0.906 66 D HN 0.805 nan 8.370 nan 0.000 0.528 67 G N 0.023 108.860 108.800 0.061 0.000 2.175 67 G HA2 -0.258 3.697 3.960 -0.008 0.000 0.244 67 G HA3 -0.258 3.697 3.960 -0.008 0.000 0.244 67 G C 0.298 175.307 174.900 0.181 0.000 0.982 67 G CA 0.284 45.444 45.100 0.099 0.000 0.641 67 G HN 0.810 nan 8.290 nan 0.000 0.527 68 S N -0.298 115.488 115.700 0.143 0.000 2.562 68 S HA 0.620 5.085 4.470 -0.008 0.000 0.275 68 S C -0.102 174.564 174.600 0.111 0.000 1.281 68 S CA -0.008 58.264 58.200 0.119 0.000 1.045 68 S CB 2.418 65.648 63.200 0.050 0.000 0.962 68 S HN 0.566 nan 8.310 nan 0.000 0.503 69 E N 1.598 121.818 120.200 0.033 0.000 2.197 69 E HA 0.527 4.872 4.350 -0.008 0.000 0.281 69 E C -0.295 176.171 176.600 -0.223 0.000 0.995 69 E CA -0.912 55.331 56.400 -0.262 0.000 0.808 69 E CB 1.109 30.608 29.700 -0.335 0.000 1.093 69 E HN 0.693 nan 8.360 nan 0.000 0.394 70 V N 0.764 120.503 119.914 -0.291 0.000 3.164 70 V HA 0.529 4.644 4.120 -0.008 0.000 0.313 70 V C 0.087 176.022 176.094 -0.266 0.000 1.188 70 V CA -0.650 61.524 62.300 -0.210 0.000 1.058 70 V CB 1.847 33.578 31.823 -0.152 0.000 1.110 70 V HN 0.605 nan 8.190 nan 0.000 0.453 71 S N -0.013 115.557 115.700 -0.216 0.000 2.578 71 S HA 0.389 4.854 4.470 -0.008 0.000 0.231 71 S C 0.082 174.527 174.600 -0.259 0.000 0.994 71 S CA 0.024 58.081 58.200 -0.239 0.000 0.956 71 S CB -0.036 63.070 63.200 -0.156 0.000 0.870 71 S HN 0.876 nan 8.310 nan 0.000 0.494 72 Q N 0.457 120.119 119.800 -0.230 0.000 2.391 72 Q HA 0.606 4.941 4.340 -0.008 0.000 0.279 72 Q C -1.911 174.029 176.000 -0.100 0.000 1.028 72 Q CA -0.588 55.114 55.803 -0.168 0.000 0.836 72 Q CB 1.951 30.644 28.738 -0.075 0.000 1.414 72 Q HN 0.146 nan 8.270 nan 0.000 0.397 73 C N 2.819 122.118 119.300 -0.002 0.000 2.928 73 C HA 0.730 5.185 4.460 -0.008 0.000 0.396 73 C C 1.075 176.153 174.990 0.146 0.000 1.052 73 C CA 0.337 59.423 59.018 0.113 0.000 1.251 73 C CB 0.574 28.426 27.740 0.186 0.000 1.684 73 C HN 1.015 nan 8.230 nan 0.000 0.501 74 G N 3.586 112.449 108.800 0.105 0.000 2.404 74 G HA2 -0.087 3.868 3.960 -0.008 0.000 0.214 74 G HA3 -0.087 3.868 3.960 -0.008 0.000 0.214 74 G C 1.306 176.236 174.900 0.050 0.000 1.189 74 G CA 0.912 46.049 45.100 0.062 0.000 0.789 74 G HN 0.749 nan 8.290 nan 0.000 0.533 75 N N 1.280 120.050 118.700 0.118 0.000 2.149 75 N HA -0.095 4.640 4.740 -0.008 0.000 0.188 75 N C 2.322 177.738 175.510 -0.158 0.000 1.019 75 N CA 1.340 54.462 53.050 0.119 0.000 0.857 75 N CB -0.733 37.970 38.487 0.359 0.000 0.997 75 N HN 0.317 nan 8.380 nan 0.000 0.426 76 G N 0.529 109.167 108.800 -0.270 0.000 2.422 76 G HA2 -0.144 3.811 3.960 -0.008 0.000 0.218 76 G HA3 -0.144 3.811 3.960 -0.008 0.000 0.218 76 G C 1.665 176.332 174.900 -0.388 0.000 1.146 76 G CA 1.049 45.685 45.100 -0.774 0.000 0.769 76 G HN 0.439 nan 8.290 nan 0.000 0.547 77 A N 0.894 123.593 122.820 -0.202 0.000 1.933 77 A HA -0.031 4.284 4.320 -0.008 0.000 0.218 77 A C 2.458 179.911 177.584 -0.218 0.000 1.175 77 A CA 1.577 53.409 52.037 -0.341 0.000 0.628 77 A CB -0.343 18.558 19.000 -0.166 0.000 0.814 77 A HN 0.371 nan 8.150 nan 0.000 0.444 78 R N -1.047 119.365 120.500 -0.146 0.000 2.075 78 R HA -0.111 4.224 4.340 -0.008 0.000 0.232 78 R C 2.248 178.488 176.300 -0.101 0.000 1.126 78 R CA 1.483 57.530 56.100 -0.089 0.000 0.963 78 R CB -0.802 29.467 30.300 -0.052 0.000 0.858 78 R HN 0.589 nan 8.270 nan 0.000 0.435 79 C N 0.303 119.489 119.300 -0.191 0.000 2.425 79 C HA -0.113 4.342 4.460 -0.008 0.000 0.277 79 C C 2.405 177.335 174.990 -0.100 0.000 1.280 79 C CA 0.280 59.191 59.018 -0.180 0.000 1.744 79 C CB -1.043 26.478 27.740 -0.365 0.000 1.989 79 C HN 0.420 nan 8.230 nan 0.000 0.491 80 F N 2.265 122.010 119.950 -0.342 0.000 2.126 80 F HA -0.110 4.412 4.527 -0.009 0.000 0.299 80 F C 2.350 178.037 175.800 -0.189 0.000 1.096 80 F CA 1.568 59.368 58.000 -0.334 0.000 1.255 80 F CB -0.554 38.064 39.000 -0.637 0.000 0.997 80 F HN 0.163 nan 8.300 nan 0.000 0.479 81 A N 0.230 123.130 122.820 0.132 0.000 1.877 81 A HA -0.224 4.091 4.320 -0.008 0.000 0.216 81 A C 2.201 179.794 177.584 0.015 0.000 1.186 81 A CA 1.893 53.981 52.037 0.086 0.000 0.620 81 A CB -0.773 18.253 19.000 0.043 0.000 0.822 81 A HN 0.385 nan 8.150 nan 0.000 0.443 82 R N -0.840 119.661 120.500 0.002 0.000 2.092 82 R HA -0.090 4.245 4.340 -0.008 0.000 0.231 82 R C 1.753 178.036 176.300 -0.028 0.000 1.119 82 R CA 1.917 58.010 56.100 -0.012 0.000 0.970 82 R CB -1.051 29.248 30.300 -0.003 0.000 0.864 82 R HN 0.508 nan 8.270 nan 0.000 0.440 83 F N 0.494 120.339 119.950 -0.175 0.000 2.102 83 F HA -0.159 4.363 4.527 -0.008 0.000 0.298 83 F C 1.943 177.578 175.800 -0.276 0.000 1.105 83 F CA 1.909 59.775 58.000 -0.224 0.000 1.239 83 F CB -0.322 38.503 39.000 -0.292 0.000 0.991 83 F HN -0.046 nan 8.300 nan 0.000 0.474 84 V N -1.312 118.440 119.914 -0.271 0.000 2.626 84 V HA -0.179 3.937 4.120 -0.008 0.000 0.252 84 V C 2.244 178.184 176.094 -0.256 0.000 1.067 84 V CA 1.998 64.064 62.300 -0.389 0.000 1.081 84 V CB -1.931 29.596 31.823 -0.494 0.000 0.686 84 V HN 0.584 nan 8.190 nan 0.000 0.468 85 T N -0.578 113.874 114.554 -0.169 0.000 2.698 85 T HA -0.152 4.193 4.350 -0.008 0.000 0.260 85 T C 1.942 176.535 174.700 -0.179 0.000 1.044 85 T CA 1.652 63.681 62.100 -0.118 0.000 1.149 85 T CB -0.711 68.124 68.868 -0.056 0.000 0.864 85 T HN 0.413 nan 8.240 nan 0.000 0.419 86 L N 0.993 122.079 121.223 -0.227 0.000 2.042 86 L HA 0.054 4.389 4.340 -0.008 0.000 0.210 86 L C 1.995 178.668 176.870 -0.329 0.000 1.076 86 L CA 1.841 56.523 54.840 -0.264 0.000 0.749 86 L CB -0.685 41.191 42.059 -0.305 0.000 0.893 86 L HN 0.064 nan 8.230 nan 0.000 0.432 87 K N 0.219 120.333 120.400 -0.477 0.000 2.444 87 K HA 0.282 4.597 4.320 -0.008 0.000 0.193 87 K C 1.190 177.599 176.600 -0.318 0.000 1.024 87 K CA 0.654 56.646 56.287 -0.491 0.000 1.077 87 K CB -0.528 31.453 32.500 -0.865 0.000 0.833 87 K HN 0.493 nan 8.250 nan 0.000 0.517 88 G N 1.602 110.260 108.800 -0.237 0.000 2.176 88 G HA2 -0.253 3.702 3.960 -0.008 0.000 0.252 88 G HA3 -0.253 3.702 3.960 -0.008 0.000 0.252 88 G C 0.578 175.431 174.900 -0.078 0.000 1.024 88 G CA 0.242 45.264 45.100 -0.130 0.000 0.755 88 G HN 0.252 nan 8.290 nan 0.000 0.507 89 L N -0.408 120.762 121.223 -0.088 0.000 2.313 89 L HA 0.382 4.717 4.340 -0.008 0.000 0.214 89 L C 1.581 178.583 176.870 0.220 0.000 1.119 89 L CA 2.187 57.065 54.840 0.064 0.000 0.809 89 L CB 0.122 42.187 42.059 0.010 0.000 0.933 89 L HN 0.468 nan 8.230 nan 0.000 0.449 90 T N -1.501 113.140 114.554 0.146 0.000 2.840 90 T HA 0.292 4.637 4.350 -0.008 0.000 0.317 90 T C -0.581 174.156 174.700 0.062 0.000 1.401 90 T CA -0.560 61.629 62.100 0.149 0.000 1.028 90 T CB 0.990 70.031 68.868 0.288 0.000 1.317 90 T HN 0.179 nan 8.240 nan 0.000 0.495 91 N N 1.271 119.997 118.700 0.044 0.000 2.238 91 N HA 0.175 4.911 4.740 -0.008 0.000 0.235 91 N C -0.388 175.138 175.510 0.027 0.000 1.209 91 N CA -0.481 52.581 53.050 0.020 0.000 0.879 91 N CB 0.187 38.675 38.487 0.002 0.000 1.136 91 N HN 0.476 nan 8.380 nan 0.000 0.517 92 K N 0.978 121.406 120.400 0.047 0.000 2.326 92 K HA 0.067 4.382 4.320 -0.008 0.000 0.275 92 K C 0.997 177.624 176.600 0.045 0.000 1.018 92 K CA -0.220 56.093 56.287 0.043 0.000 0.962 92 K CB 1.861 34.391 32.500 0.050 0.000 0.953 92 K HN 0.041 nan 8.250 nan 0.000 0.475 93 K N 1.517 121.937 120.400 0.034 0.000 2.103 93 K HA -0.088 4.227 4.320 -0.008 0.000 0.204 93 K C -0.362 176.263 176.600 0.043 0.000 1.052 93 K CA 1.208 57.514 56.287 0.032 0.000 0.945 93 K CB 0.375 32.888 32.500 0.022 0.000 0.722 93 K HN 0.529 nan 8.250 nan 0.000 0.443 94 D N 0.981 121.409 120.400 0.048 0.000 2.425 94 D HA 0.246 4.881 4.640 -0.008 0.000 0.240 94 D C -0.757 175.585 176.300 0.070 0.000 1.080 94 D CA -0.274 53.760 54.000 0.057 0.000 0.836 94 D CB 1.544 42.374 40.800 0.051 0.000 1.125 94 D HN 0.106 nan 8.370 nan 0.000 0.525 95 I N 1.637 122.262 120.570 0.092 0.000 2.362 95 I HA 0.122 4.287 4.170 -0.008 0.000 0.289 95 I C 0.486 176.671 176.117 0.113 0.000 0.994 95 I CA -0.626 60.754 61.300 0.133 0.000 1.158 95 I CB 1.536 39.667 38.000 0.218 0.000 1.315 95 I HN 0.182 nan 8.210 nan 0.000 0.451 96 S N 6.572 122.328 115.700 0.093 0.000 2.457 96 S HA 0.760 5.225 4.470 -0.008 0.000 0.289 96 S C -0.385 174.273 174.600 0.097 0.000 1.163 96 S CA -0.639 57.603 58.200 0.070 0.000 1.078 96 S CB 1.491 64.716 63.200 0.043 0.000 0.987 96 S HN 0.514 nan 8.310 nan 0.000 0.482 97 V N 0.389 120.344 119.914 0.070 0.000 2.876 97 V HA 0.921 5.036 4.120 -0.008 0.000 0.312 97 V C -0.118 176.029 176.094 0.088 0.000 1.085 97 V CA -0.766 61.586 62.300 0.087 0.000 0.945 97 V CB 1.413 33.190 31.823 -0.077 0.000 1.017 97 V HN 1.105 nan 8.190 nan 0.000 0.428 98 S N 2.201 118.005 115.700 0.173 0.000 2.687 98 S HA 0.911 5.377 4.470 -0.008 0.000 0.283 98 S C 0.128 174.820 174.600 0.154 0.000 1.170 98 S CA 0.073 58.397 58.200 0.207 0.000 1.008 98 S CB 1.618 65.019 63.200 0.334 0.000 1.026 98 S HN 1.738 nan 8.310 nan 0.000 0.541 99 T N -1.747 112.865 114.554 0.097 0.000 2.693 99 T HA 0.419 4.764 4.350 -0.008 0.000 0.278 99 T C 0.749 175.527 174.700 0.130 0.000 0.994 99 T CA -0.892 61.180 62.100 -0.046 0.000 1.033 99 T CB 0.687 69.467 68.868 -0.146 0.000 1.342 99 T HN 0.523 nan 8.240 nan 0.000 0.538 100 Q N 0.033 119.856 119.800 0.037 0.000 2.234 100 Q HA -0.054 4.282 4.340 -0.008 0.000 0.206 100 Q C 1.341 177.340 176.000 -0.001 0.000 0.980 100 Q CA 1.358 57.187 55.803 0.042 0.000 0.869 100 Q CB -0.048 28.672 28.738 -0.030 0.000 0.912 100 Q HN 0.539 nan 8.270 nan 0.000 0.436 101 K N -0.595 119.791 120.400 -0.023 0.000 4.259 101 K HA 0.273 4.588 4.320 -0.008 0.000 0.182 101 K C 0.747 177.339 176.600 -0.013 0.000 1.151 101 K CA 0.145 56.414 56.287 -0.030 0.000 1.809 101 K CB -0.174 32.294 32.500 -0.052 0.000 2.506 101 K HN 0.043 nan 8.250 nan 0.000 0.516 102 G N 0.982 109.767 108.800 -0.025 0.000 2.522 102 G HA2 0.227 4.182 3.960 -0.008 0.000 0.304 102 G HA3 0.227 4.182 3.960 -0.008 0.000 0.304 102 G C -0.545 174.355 174.900 0.000 0.000 1.210 102 G CA -0.493 44.599 45.100 -0.014 0.000 0.960 102 G HN 0.218 nan 8.290 nan 0.000 0.497 103 N N -0.631 118.073 118.700 0.007 0.000 2.463 103 N HA 0.588 5.323 4.740 -0.008 0.000 0.270 103 N C -0.003 175.505 175.510 -0.004 0.000 1.205 103 N CA 0.022 53.084 53.050 0.018 0.000 0.974 103 N CB 1.224 39.727 38.487 0.027 0.000 1.197 103 N HN 0.351 nan 8.380 nan 0.000 0.504 104 M N 0.070 119.669 119.600 -0.002 0.000 2.618 104 M HA 0.457 4.932 4.480 -0.008 0.000 0.281 104 M C -1.302 174.995 176.300 -0.005 0.000 1.267 104 M CA -0.994 54.293 55.300 -0.020 0.000 0.845 104 M CB 2.518 35.097 32.600 -0.035 0.000 1.732 104 M HN -0.023 nan 8.290 nan 0.000 0.461 105 V N 2.823 122.739 119.914 0.003 0.000 2.588 105 V HA 0.552 4.667 4.120 -0.008 0.000 0.304 105 V C -0.881 175.236 176.094 0.038 0.000 1.042 105 V CA -0.690 61.631 62.300 0.034 0.000 0.877 105 V CB 2.018 33.880 31.823 0.065 0.000 0.996 105 V HN 0.634 nan 8.190 nan 0.000 0.425 106 L N 3.819 125.065 121.223 0.038 0.000 2.305 106 L HA 0.617 4.953 4.340 -0.008 0.000 0.284 106 L C -0.070 176.834 176.870 0.057 0.000 1.013 106 L CA -0.261 54.599 54.840 0.034 0.000 0.819 106 L CB 1.699 43.767 42.059 0.016 0.000 1.227 106 L HN 0.529 nan 8.230 nan 0.000 0.417 107 T N 2.463 117.051 114.554 0.057 0.000 2.772 107 T HA 0.338 4.684 4.350 -0.008 0.000 0.288 107 T C 0.090 174.811 174.700 0.036 0.000 0.994 107 T CA -0.404 61.727 62.100 0.051 0.000 0.951 107 T CB 1.744 70.645 68.868 0.056 0.000 0.933 107 T HN 0.205 nan 8.240 nan 0.000 0.447 108 V N 5.634 125.566 119.914 0.031 0.000 2.405 108 V HA 0.197 4.312 4.120 -0.008 0.000 0.264 108 V C 0.708 176.810 176.094 0.013 0.000 1.048 108 V CA -0.443 61.868 62.300 0.019 0.000 0.966 108 V CB -0.176 31.656 31.823 0.015 0.000 1.015 108 V HN 0.719 nan 8.190 nan 0.000 0.477 109 K N 2.938 123.344 120.400 0.009 0.000 2.107 109 K HA 0.242 4.557 4.320 -0.008 0.000 0.251 109 K C 0.486 177.087 176.600 0.002 0.000 1.012 109 K CA -0.734 55.555 56.287 0.005 0.000 0.920 109 K CB 0.776 33.278 32.500 0.003 0.000 1.033 109 K HN 0.476 nan 8.250 nan 0.000 0.478 110 D N 1.457 121.857 120.400 -0.000 0.000 2.264 110 D HA -0.141 4.494 4.640 -0.008 0.000 0.208 110 D C 0.912 177.211 176.300 -0.001 0.000 0.966 110 D CA 1.272 55.271 54.000 -0.001 0.000 0.864 110 D CB -0.073 40.726 40.800 -0.002 0.000 0.933 110 D HN 0.567 nan 8.370 nan 0.000 0.499 111 D N -0.793 119.607 120.400 -0.000 0.000 2.328 111 D HA -0.051 4.585 4.640 -0.008 0.000 0.226 111 D C 0.463 176.764 176.300 0.001 0.000 1.066 111 D CA -0.033 53.967 54.000 0.001 0.000 0.861 111 D CB -0.090 40.711 40.800 0.001 0.000 0.912 111 D HN -0.116 nan 8.370 nan 0.000 0.521 112 N N -0.670 118.030 118.700 0.000 0.000 2.980 112 N HA -0.176 4.559 4.740 -0.008 0.000 0.219 112 N C -0.303 175.206 175.510 -0.001 0.000 0.883 112 N CA 0.754 53.803 53.050 -0.001 0.000 1.018 112 N CB -0.919 37.567 38.487 -0.002 0.000 1.041 112 N HN 0.459 nan 8.380 nan 0.000 0.592 113 Q N 0.327 120.129 119.800 0.002 0.000 2.492 113 Q HA 0.283 4.618 4.340 -0.008 0.000 0.238 113 Q C 0.414 176.418 176.000 0.007 0.000 1.045 113 Q CA 0.193 55.998 55.803 0.004 0.000 0.934 113 Q CB 0.941 29.684 28.738 0.008 0.000 1.276 113 Q HN 0.210 nan 8.270 nan 0.000 0.521 114 I N 1.267 121.842 120.570 0.009 0.000 2.433 114 I HA 0.352 4.517 4.170 -0.008 0.000 0.292 114 I C -0.031 176.103 176.117 0.027 0.000 1.001 114 I CA -0.465 60.844 61.300 0.014 0.000 1.119 114 I CB 1.536 39.538 38.000 0.003 0.000 1.289 114 I HN 0.535 nan 8.210 nan 0.000 0.438 115 R N 5.338 125.863 120.500 0.042 0.000 2.295 115 R HA 0.671 5.006 4.340 -0.008 0.000 0.324 115 R C -1.692 174.669 176.300 0.102 0.000 0.968 115 R CA -0.399 55.746 56.100 0.075 0.000 0.837 115 R CB 1.472 31.810 30.300 0.064 0.000 1.133 115 R HN 0.449 nan 8.270 nan 0.000 0.450 116 V N 4.815 124.795 119.914 0.110 0.000 2.417 116 V HA 0.170 4.285 4.120 -0.008 0.000 0.291 116 V C -0.070 176.080 176.094 0.093 0.000 1.024 116 V CA -1.028 61.317 62.300 0.075 0.000 0.861 116 V CB 1.452 33.282 31.823 0.011 0.000 0.985 116 V HN 0.714 nan 8.190 nan 0.000 0.436 117 N N 5.788 124.523 118.700 0.059 0.000 2.415 117 N HA 0.144 4.879 4.740 -0.008 0.000 0.250 117 N C 0.656 176.079 175.510 -0.146 0.000 1.127 117 N CA -0.226 52.731 53.050 -0.154 0.000 0.945 117 N CB 0.994 39.434 38.487 -0.079 0.000 1.196 117 N HN 0.561 nan 8.380 nan 0.000 0.499 118 M N 2.033 121.523 119.600 -0.182 0.000 2.618 118 M HA 0.158 4.633 4.480 -0.008 0.000 0.240 118 M C 1.069 177.280 176.300 -0.149 0.000 1.123 118 M CA 0.221 55.439 55.300 -0.138 0.000 1.060 118 M CB -1.411 31.103 32.600 -0.144 0.000 1.535 118 M HN 0.680 nan 8.290 nan 0.000 0.507 119 G N 1.462 110.163 108.800 -0.166 0.000 2.760 119 G HA2 -0.216 3.740 3.960 -0.008 0.000 0.246 119 G HA3 -0.216 3.740 3.960 -0.008 0.000 0.246 119 G C -0.610 174.212 174.900 -0.130 0.000 1.359 119 G CA -0.624 44.402 45.100 -0.124 0.000 0.861 119 G HN 0.477 nan 8.290 nan 0.000 0.541 120 E N 0.672 120.830 120.200 -0.069 0.000 2.259 120 E HA 0.501 4.847 4.350 -0.008 0.000 0.281 120 E C -1.978 174.523 176.600 -0.165 0.000 1.027 120 E CA -1.721 54.669 56.400 -0.018 0.000 0.838 120 E CB 0.710 30.469 29.700 0.098 0.000 1.066 120 E HN 0.267 nan 8.360 nan 0.000 0.401 121 P HA 0.001 nan 4.420 nan 0.000 0.267 121 P C -0.854 176.110 177.300 -0.559 0.000 1.200 121 P CA 0.075 62.815 63.100 -0.600 0.000 0.772 121 P CB 0.383 31.483 31.700 -0.999 0.000 0.855 122 I N 2.487 122.693 120.570 -0.607 0.000 2.378 122 I HA 0.179 4.344 4.170 -0.008 0.000 0.291 122 I C 0.254 176.078 176.117 -0.489 0.000 0.992 122 I CA -0.415 60.649 61.300 -0.393 0.000 1.154 122 I CB 0.964 38.852 38.000 -0.188 0.000 1.315 122 I HN 0.609 nan 8.210 nan 0.000 0.448 123 W N 2.358 123.652 121.300 -0.011 0.000 2.915 123 W HA 0.180 4.834 4.660 -0.009 0.000 0.276 123 W C 0.867 177.418 176.519 0.053 0.000 1.215 123 W CA -0.226 57.125 57.345 0.009 0.000 1.514 123 W CB 0.416 29.747 29.460 -0.216 0.000 1.017 123 W HN 0.382 nan 8.180 nan 0.000 0.598 124 E N 2.095 122.407 120.200 0.187 0.000 2.351 124 E HA 0.016 4.361 4.350 -0.008 0.000 0.266 124 E C -1.593 175.126 176.600 0.198 0.000 1.031 124 E CA -1.107 55.393 56.400 0.166 0.000 0.911 124 E CB 1.087 30.840 29.700 0.087 0.000 0.986 124 E HN -0.162 nan 8.360 nan 0.000 0.446 125 P HA -0.274 nan 4.420 nan 0.000 0.216 125 P C 0.718 178.085 177.300 0.111 0.000 1.157 125 P CA 2.090 65.325 63.100 0.224 0.000 0.880 125 P CB 0.101 31.902 31.700 0.169 0.000 0.791 126 A N -0.516 122.342 122.820 0.064 0.000 2.024 126 A HA -0.225 4.090 4.320 -0.008 0.000 0.220 126 A C 1.987 179.594 177.584 0.037 0.000 1.164 126 A CA 1.677 53.732 52.037 0.029 0.000 0.643 126 A CB -0.988 18.022 19.000 0.017 0.000 0.806 126 A HN 0.218 nan 8.150 nan 0.000 0.451 127 K N -0.788 119.642 120.400 0.050 0.000 2.400 127 K HA 0.232 4.547 4.320 -0.008 0.000 0.194 127 K C 1.459 178.079 176.600 0.033 0.000 1.033 127 K CA 0.313 56.618 56.287 0.031 0.000 1.021 127 K CB -0.077 32.435 32.500 0.020 0.000 0.808 127 K HN 0.518 nan 8.250 nan 0.000 0.505 128 I N 2.082 122.693 120.570 0.069 0.000 2.142 128 I HA -0.123 4.042 4.170 -0.008 0.000 0.240 128 I C -1.448 174.717 176.117 0.080 0.000 1.078 128 I CA 0.575 61.922 61.300 0.079 0.000 1.343 128 I CB -0.883 37.203 38.000 0.144 0.000 1.046 128 I HN 0.055 nan 8.210 nan 0.000 0.405 129 P HA 0.226 nan 4.420 nan 0.000 0.284 129 P C -1.080 176.333 177.300 0.188 0.000 1.258 129 P CA 0.074 63.242 63.100 0.113 0.000 0.824 129 P CB 1.483 33.223 31.700 0.067 0.000 1.038 130 F N 0.255 120.120 119.950 -0.142 0.000 2.622 130 F HA 0.290 4.812 4.527 -0.008 0.000 0.318 130 F C -1.090 174.515 175.800 -0.326 0.000 1.135 130 F CA -0.331 57.422 58.000 -0.411 0.000 1.015 130 F CB 1.362 40.039 39.000 -0.538 0.000 1.275 130 F HN 0.069 nan 8.300 nan 0.000 0.457 131 T N 5.441 119.461 114.554 -0.891 0.000 2.727 131 T HA 0.736 5.081 4.350 -0.008 0.000 0.295 131 T C -0.320 173.789 174.700 -0.985 0.000 0.915 131 T CA 0.218 61.899 62.100 -0.699 0.000 1.066 131 T CB 0.084 68.696 68.868 -0.427 0.000 0.891 131 T HN 0.853 nan 8.240 nan 0.000 0.516 132 A N 3.196 125.649 122.820 -0.611 0.000 2.547 132 A HA 0.490 4.805 4.320 -0.008 0.000 0.297 132 A C 0.994 178.496 177.584 -0.136 0.000 1.056 132 A CA -0.856 50.934 52.037 -0.411 0.000 0.688 132 A CB 1.014 19.779 19.000 -0.391 0.000 1.282 132 A HN 0.688 nan 8.150 nan 0.000 0.400 133 N N 0.090 118.756 118.700 -0.056 0.000 2.120 133 N HA -0.089 4.647 4.740 -0.008 0.000 0.188 133 N C -0.099 175.441 175.510 0.051 0.000 1.024 133 N CA 1.054 54.101 53.050 -0.005 0.000 0.852 133 N CB -0.072 38.416 38.487 0.002 0.000 1.003 133 N HN 0.520 nan 8.380 nan 0.000 0.424 134 K N -0.057 120.409 120.400 0.110 0.000 2.532 134 K HA 0.134 4.449 4.320 -0.008 0.000 0.265 134 K C -1.241 175.538 176.600 0.299 0.000 0.948 134 K CA -0.774 55.612 56.287 0.165 0.000 0.842 134 K CB 0.952 33.517 32.500 0.108 0.000 1.392 134 K HN -0.033 nan 8.250 nan 0.000 0.436 135 F N 2.579 122.645 119.950 0.193 0.000 2.607 135 F HA 0.057 4.579 4.527 -0.008 0.000 0.374 135 F C 0.001 175.876 175.800 0.125 0.000 1.104 135 F CA 0.840 58.996 58.000 0.260 0.000 1.296 135 F CB 0.510 39.623 39.000 0.189 0.000 1.085 135 F HN 0.272 nan 8.300 nan 0.000 0.584 136 E N 4.839 124.533 120.200 -0.842 0.000 2.408 136 E HA 0.173 4.518 4.350 -0.008 0.000 0.275 136 E C -0.022 175.796 176.600 -1.304 0.000 0.935 136 E CA -0.750 54.999 56.400 -1.085 0.000 0.775 136 E CB 2.024 31.221 29.700 -0.837 0.000 1.277 136 E HN 0.628 nan 8.360 nan 0.000 0.455 137 K N 0.388 120.269 120.400 -0.865 0.000 2.366 137 K HA 0.055 4.370 4.320 -0.008 0.000 0.198 137 K C -0.205 176.161 176.600 -0.390 0.000 1.044 137 K CA 0.710 56.686 56.287 -0.519 0.000 0.973 137 K CB 0.062 32.371 32.500 -0.318 0.000 0.767 137 K HN 0.292 nan 8.250 nan 0.000 0.475 138 N N -0.458 117.930 118.700 -0.519 0.000 2.287 138 N HA 0.287 5.022 4.740 -0.008 0.000 0.289 138 N C -1.604 173.633 175.510 -0.454 0.000 1.066 138 N CA -0.658 52.188 53.050 -0.340 0.000 0.841 138 N CB 1.241 39.625 38.487 -0.172 0.000 1.599 138 N HN -0.094 nan 8.380 nan 0.000 0.476 139 Y N 0.338 120.653 120.300 0.025 0.000 2.524 139 Y HA 0.582 5.127 4.550 -0.009 0.000 0.344 139 Y C -0.143 175.793 175.900 0.060 0.000 1.012 139 Y CA -0.972 57.177 58.100 0.082 0.000 1.068 139 Y CB 1.461 40.064 38.460 0.238 0.000 1.249 139 Y HN 0.283 nan 8.280 nan 0.000 0.468 140 I N 3.987 124.689 120.570 0.221 0.000 2.315 140 I HA 0.274 4.439 4.170 -0.008 0.000 0.291 140 I C -0.897 175.288 176.117 0.113 0.000 1.006 140 I CA -0.259 61.117 61.300 0.126 0.000 1.265 140 I CB 0.560 38.611 38.000 0.085 0.000 1.387 140 I HN 0.306 nan 8.210 nan 0.000 0.475 141 L N 7.105 128.365 121.223 0.062 0.000 2.316 141 L HA 0.492 4.827 4.340 -0.008 0.000 0.280 141 L C 0.100 177.023 176.870 0.088 0.000 1.006 141 L CA -0.573 54.245 54.840 -0.037 0.000 0.836 141 L CB 1.412 43.344 42.059 -0.211 0.000 1.221 141 L HN 0.598 nan 8.230 nan 0.000 0.418 142 R N 2.241 122.872 120.500 0.219 0.000 2.340 142 R HA 0.413 4.748 4.340 -0.008 0.000 0.300 142 R C -0.096 176.369 176.300 0.275 0.000 1.069 142 R CA -0.030 56.194 56.100 0.207 0.000 0.984 142 R CB 1.110 31.502 30.300 0.153 0.000 1.003 142 R HN 0.729 nan 8.270 nan 0.000 0.459 143 T N -0.527 114.128 114.554 0.168 0.000 2.926 143 T HA 0.198 4.543 4.350 -0.008 0.000 0.289 143 T C 0.522 175.266 174.700 0.074 0.000 1.054 143 T CA -0.947 61.233 62.100 0.133 0.000 1.015 143 T CB 1.529 70.475 68.868 0.129 0.000 1.167 143 T HN 0.471 nan 8.240 nan 0.000 0.526 144 D N 0.287 120.716 120.400 0.047 0.000 2.221 144 D HA -0.063 4.573 4.640 -0.008 0.000 0.204 144 D C 1.683 178.000 176.300 0.028 0.000 0.982 144 D CA 1.668 55.685 54.000 0.028 0.000 0.857 144 D CB -0.087 40.722 40.800 0.015 0.000 0.934 144 D HN 0.751 nan 8.370 nan 0.000 0.475 145 I N -3.473 117.118 120.570 0.034 0.000 4.181 145 I HA 0.261 4.426 4.170 -0.008 0.000 0.331 145 I C 0.232 176.370 176.117 0.035 0.000 1.312 145 I CA -0.277 61.040 61.300 0.028 0.000 1.146 145 I CB 0.638 38.650 38.000 0.020 0.000 1.074 145 I HN -0.252 nan 8.210 nan 0.000 0.402 146 Q N 0.907 120.736 119.800 0.048 0.000 2.574 146 Q HA 0.292 4.627 4.340 -0.008 0.000 0.265 146 Q C -1.490 174.549 176.000 0.066 0.000 0.975 146 Q CA -0.423 55.411 55.803 0.052 0.000 0.923 146 Q CB 2.077 30.848 28.738 0.053 0.000 1.518 146 Q HN 0.221 nan 8.270 nan 0.000 0.401 147 T N 2.498 117.088 114.554 0.060 0.000 2.767 147 T HA 0.554 4.899 4.350 -0.008 0.000 0.288 147 T C -0.124 174.611 174.700 0.060 0.000 0.963 147 T CA -0.380 61.760 62.100 0.067 0.000 1.019 147 T CB 0.815 69.718 68.868 0.059 0.000 0.923 147 T HN 0.432 nan 8.240 nan 0.000 0.468 148 V N 1.772 121.722 119.914 0.060 0.000 3.103 148 V HA 0.842 4.957 4.120 -0.008 0.000 0.318 148 V C -0.938 175.181 176.094 0.042 0.000 1.114 148 V CA -1.223 61.106 62.300 0.049 0.000 1.020 148 V CB 1.736 33.588 31.823 0.048 0.000 1.085 148 V HN 0.568 nan 8.190 nan 0.000 0.446 149 L N 2.779 124.022 121.223 0.033 0.000 2.334 149 L HA 0.918 5.253 4.340 -0.008 0.000 0.276 149 L C -0.142 176.743 176.870 0.026 0.000 1.014 149 L CA 0.051 54.912 54.840 0.035 0.000 0.815 149 L CB 1.126 43.196 42.059 0.018 0.000 1.268 149 L HN 1.295 nan 8.230 nan 0.000 0.428 150 C N 1.161 120.497 119.300 0.059 0.000 3.090 150 C HA 0.953 5.409 4.460 -0.008 0.000 0.305 150 C C 0.313 175.374 174.990 0.118 0.000 1.292 150 C CA -0.562 58.485 59.018 0.049 0.000 1.482 150 C CB 1.011 28.763 27.740 0.019 0.000 1.897 150 C HN 1.014 nan 8.230 nan 0.000 0.469 151 G N 0.462 109.326 108.800 0.105 0.000 2.448 151 G HA2 0.737 4.693 3.960 -0.008 0.000 0.285 151 G HA3 0.737 4.693 3.960 -0.008 0.000 0.285 151 G C -0.409 174.624 174.900 0.222 0.000 1.176 151 G CA 0.048 45.272 45.100 0.207 0.000 0.852 151 G HN 1.871 nan 8.290 nan 0.000 0.530 152 A N 0.133 123.158 122.820 0.342 0.000 2.393 152 A HA 0.807 5.122 4.320 -0.008 0.000 0.306 152 A C -0.984 176.711 177.584 0.184 0.000 1.050 152 A CA -0.718 51.368 52.037 0.081 0.000 0.724 152 A CB 2.149 20.828 19.000 -0.535 0.000 1.248 152 A HN 1.757 nan 8.150 nan 0.000 0.424 153 V N 1.205 121.120 119.914 0.003 0.000 3.204 153 V HA 0.790 4.906 4.120 -0.008 0.000 0.298 153 V C -0.787 175.209 176.094 -0.165 0.000 1.328 153 V CA 0.057 62.213 62.300 -0.240 0.000 1.035 153 V CB 2.428 33.871 31.823 -0.632 0.000 1.095 153 V HN 1.482 nan 8.190 nan 0.000 0.442 154 S N 5.422 120.971 115.700 -0.251 0.000 2.482 154 S HA 0.642 5.107 4.470 -0.008 0.000 0.303 154 S C -0.118 174.357 174.600 -0.208 0.000 1.091 154 S CA -0.711 57.413 58.200 -0.127 0.000 1.057 154 S CB 1.500 64.645 63.200 -0.092 0.000 1.031 154 S HN 0.691 nan 8.310 nan 0.000 0.485 155 M N 3.871 123.413 119.600 -0.098 0.000 2.673 155 M HA 0.296 4.771 4.480 -0.008 0.000 0.334 155 M C 1.349 177.592 176.300 -0.096 0.000 1.211 155 M CA 0.544 55.751 55.300 -0.154 0.000 0.962 155 M CB -0.358 32.145 32.600 -0.162 0.000 1.343 155 M HN 1.106 nan 8.290 nan 0.000 0.511 156 G N 1.615 110.364 108.800 -0.086 0.000 2.284 156 G HA2 -0.234 3.721 3.960 -0.008 0.000 0.216 156 G HA3 -0.234 3.721 3.960 -0.008 0.000 0.216 156 G C -0.000 174.854 174.900 -0.076 0.000 1.009 156 G CA 0.163 45.215 45.100 -0.080 0.000 0.625 156 G HN 0.539 nan 8.290 nan 0.000 0.501 157 N N 0.672 119.340 118.700 -0.055 0.000 2.312 157 N HA 0.731 5.466 4.740 -0.008 0.000 0.296 157 N C -3.500 171.917 175.510 -0.155 0.000 1.193 157 N CA -2.235 50.748 53.050 -0.111 0.000 0.773 157 N CB 2.315 40.718 38.487 -0.141 0.000 1.435 157 N HN 0.175 nan 8.380 nan 0.000 0.484 158 P HA 0.339 nan 4.420 nan 0.000 0.288 158 P C -1.043 175.920 177.300 -0.561 0.000 1.267 158 P CA 0.092 63.056 63.100 -0.226 0.000 0.815 158 P CB 0.844 32.494 31.700 -0.083 0.000 0.989 159 H N 0.310 119.255 119.070 -0.209 0.000 2.806 159 H HA 0.366 4.917 4.556 -0.009 0.000 0.367 159 H C -0.412 174.736 175.328 -0.299 0.000 1.136 159 H CA -0.511 55.383 56.048 -0.257 0.000 1.178 159 H CB 2.007 31.657 29.762 -0.187 0.000 1.718 159 H HN 0.588 nan 8.280 nan 0.000 0.540 160 C N 1.373 120.506 119.300 -0.278 0.000 2.345 160 C HA 0.726 5.181 4.460 -0.008 0.000 0.323 160 C C -0.137 174.742 174.990 -0.185 0.000 1.276 160 C CA -0.731 58.150 59.018 -0.229 0.000 1.543 160 C CB -0.124 27.411 27.740 -0.342 0.000 2.211 160 C HN 0.484 nan 8.230 nan 0.000 0.493 161 V N 5.028 124.878 119.914 -0.106 0.000 2.334 161 V HA 0.477 4.592 4.120 -0.008 0.000 0.281 161 V C 0.015 176.035 176.094 -0.123 0.000 1.016 161 V CA -0.219 62.013 62.300 -0.114 0.000 0.832 161 V CB 1.238 33.044 31.823 -0.029 0.000 0.999 161 V HN 0.850 nan 8.190 nan 0.000 0.439 162 V N 4.941 124.714 119.914 -0.234 0.000 2.435 162 V HA 0.382 4.497 4.120 -0.008 0.000 0.290 162 V C 0.107 176.167 176.094 -0.056 0.000 1.030 162 V CA -0.514 61.685 62.300 -0.168 0.000 0.881 162 V CB 1.677 33.318 31.823 -0.303 0.000 0.983 162 V HN 0.921 nan 8.190 nan 0.000 0.445 163 Q N 3.021 122.822 119.800 0.002 0.000 2.261 163 Q HA 0.622 4.957 4.340 -0.008 0.000 0.252 163 Q C -0.782 175.259 176.000 0.068 0.000 0.915 163 Q CA -0.400 55.425 55.803 0.036 0.000 0.915 163 Q CB 1.758 30.512 28.738 0.028 0.000 1.204 163 Q HN 0.784 nan 8.270 nan 0.000 0.421 164 V N 0.528 120.493 119.914 0.085 0.000 2.914 164 V HA 0.377 4.492 4.120 -0.008 0.000 0.314 164 V C -0.193 175.935 176.094 0.056 0.000 1.084 164 V CA -0.739 61.616 62.300 0.092 0.000 0.963 164 V CB 2.041 33.949 31.823 0.142 0.000 1.025 164 V HN 0.781 nan 8.190 nan 0.000 0.432 165 D N 1.112 121.538 120.400 0.043 0.000 2.149 165 D HA 0.082 4.717 4.640 -0.008 0.000 0.201 165 D C 0.141 176.452 176.300 0.018 0.000 0.972 165 D CA 2.007 56.023 54.000 0.025 0.000 0.835 165 D CB 0.293 41.106 40.800 0.020 0.000 0.966 165 D HN 0.908 nan 8.370 nan 0.000 0.476 166 D N -0.975 119.438 120.400 0.022 0.000 2.763 166 D HA 0.116 4.752 4.640 -0.008 0.000 0.235 166 D C 0.404 176.713 176.300 0.014 0.000 1.334 166 D CA -0.527 53.480 54.000 0.012 0.000 0.950 166 D CB 1.199 42.002 40.800 0.005 0.000 1.433 166 D HN -0.272 nan 8.370 nan 0.000 0.580 167 I N 3.105 123.684 120.570 0.015 0.000 2.454 167 I HA -0.150 4.015 4.170 -0.008 0.000 0.254 167 I C 1.736 177.852 176.117 -0.002 0.000 1.156 167 I CA 1.694 63.007 61.300 0.021 0.000 1.433 167 I CB -0.015 38.003 38.000 0.029 0.000 1.082 167 I HN 0.579 nan 8.210 nan 0.000 0.432 168 Q N -0.899 118.898 119.800 -0.005 0.000 2.245 168 Q HA -0.088 4.247 4.340 -0.008 0.000 0.201 168 Q C 1.656 177.641 176.000 -0.025 0.000 0.955 168 Q CA 1.751 57.546 55.803 -0.013 0.000 0.870 168 Q CB -0.040 28.694 28.738 -0.006 0.000 0.945 168 Q HN 0.657 nan 8.270 nan 0.000 0.461 169 T N -3.124 111.416 114.554 -0.022 0.000 3.054 169 T HA 0.450 4.795 4.350 -0.008 0.000 0.255 169 T C 0.626 175.301 174.700 -0.041 0.000 1.035 169 T CA -0.012 62.071 62.100 -0.028 0.000 0.941 169 T CB 0.349 69.208 68.868 -0.014 0.000 1.026 169 T HN 0.144 nan 8.240 nan 0.000 0.533 170 A N 2.248 125.038 122.820 -0.050 0.000 2.531 170 A HA 0.282 4.597 4.320 -0.008 0.000 0.236 170 A C 0.809 178.290 177.584 -0.173 0.000 1.062 170 A CA -0.305 51.684 52.037 -0.080 0.000 0.760 170 A CB -0.267 18.689 19.000 -0.074 0.000 0.995 170 A HN 0.347 nan 8.150 nan 0.000 0.501 171 N N 2.681 121.281 118.700 -0.166 0.000 3.243 171 N HA 0.124 4.859 4.740 -0.008 0.000 0.310 171 N C 0.956 176.255 175.510 -0.351 0.000 1.313 171 N CA 0.015 52.958 53.050 -0.180 0.000 1.204 171 N CB -0.334 38.105 38.487 -0.081 0.000 1.483 171 N HN 0.337 nan 8.380 nan 0.000 0.553 172 V N 0.739 120.331 119.914 -0.537 0.000 2.407 172 V HA -0.224 3.891 4.120 -0.008 0.000 0.248 172 V C 1.725 177.628 176.094 -0.319 0.000 1.055 172 V CA 1.593 63.447 62.300 -0.743 0.000 1.049 172 V CB -0.342 31.141 31.823 -0.567 0.000 0.662 172 V HN 0.419 nan 8.190 nan 0.000 0.455 173 E N -0.161 119.929 120.200 -0.183 0.000 2.110 173 E HA -0.199 4.146 4.350 -0.008 0.000 0.193 173 E C 2.283 178.819 176.600 -0.106 0.000 0.988 173 E CA 1.268 57.617 56.400 -0.084 0.000 0.804 173 E CB -0.144 29.526 29.700 -0.050 0.000 0.745 173 E HN 0.669 nan 8.360 nan 0.000 0.458 174 Q N -0.707 119.024 119.800 -0.115 0.000 2.304 174 Q HA 0.167 4.503 4.340 -0.008 0.000 0.204 174 Q C 2.159 178.103 176.000 -0.093 0.000 0.936 174 Q CA 0.254 56.005 55.803 -0.088 0.000 0.878 174 Q CB 0.253 28.961 28.738 -0.051 0.000 0.983 174 Q HN 0.243 nan 8.270 nan 0.000 0.516 175 L N 0.069 121.249 121.223 -0.072 0.000 2.109 175 L HA -0.030 4.306 4.340 -0.008 0.000 0.207 175 L C 2.312 179.196 176.870 0.024 0.000 1.086 175 L CA 1.007 55.869 54.840 0.037 0.000 0.760 175 L CB -0.663 41.512 42.059 0.192 0.000 0.910 175 L HN 0.312 nan 8.230 nan 0.000 0.437 176 G N 1.080 109.808 108.800 -0.121 0.000 2.459 176 G HA2 -0.210 3.745 3.960 -0.008 0.000 0.217 176 G HA3 -0.210 3.745 3.960 -0.008 0.000 0.217 176 G C -0.732 173.647 174.900 -0.870 0.000 1.183 176 G CA 0.783 45.643 45.100 -0.401 0.000 0.776 176 G HN 0.312 nan 8.290 nan 0.000 0.552 177 P HA -0.018 nan 4.420 nan 0.000 0.218 177 P C 1.994 179.187 177.300 -0.177 0.000 1.149 177 P CA 0.696 63.495 63.100 -0.500 0.000 0.817 177 P CB -0.103 31.444 31.700 -0.254 0.000 0.785 178 L N -1.812 119.344 121.223 -0.112 0.000 2.141 178 L HA -0.106 4.229 4.340 -0.008 0.000 0.209 178 L C 2.366 179.285 176.870 0.081 0.000 1.094 178 L CA 1.157 55.999 54.840 0.004 0.000 0.763 178 L CB -0.764 41.315 42.059 0.034 0.000 0.908 178 L HN -0.033 nan 8.230 nan 0.000 0.437 179 L N -0.876 120.376 121.223 0.049 0.000 2.162 179 L HA -0.095 4.240 4.340 -0.008 0.000 0.205 179 L C 2.670 179.565 176.870 0.042 0.000 1.086 179 L CA 0.595 55.483 54.840 0.080 0.000 0.778 179 L CB -0.527 41.526 42.059 -0.009 0.000 0.928 179 L HN 0.253 nan 8.230 nan 0.000 0.446 180 E N 0.931 121.132 120.200 0.001 0.000 2.130 180 E HA -0.234 4.111 4.350 -0.008 0.000 0.196 180 E C 1.492 178.124 176.600 0.053 0.000 0.998 180 E CA 1.743 58.164 56.400 0.035 0.000 0.806 180 E CB 0.126 29.936 29.700 0.184 0.000 0.738 180 E HN 0.472 nan 8.360 nan 0.000 0.459 181 S N -0.146 115.604 115.700 0.083 0.000 2.588 181 S HA 0.084 4.549 4.470 -0.008 0.000 0.245 181 S C 0.338 175.017 174.600 0.131 0.000 1.021 181 S CA -0.712 57.544 58.200 0.094 0.000 1.006 181 S CB -0.188 63.048 63.200 0.059 0.000 0.830 181 S HN 0.208 nan 8.310 nan 0.000 0.468 182 H N 2.817 121.962 119.070 0.126 0.000 2.928 182 H HA 0.024 4.575 4.556 -0.009 0.000 0.338 182 H C 1.389 176.827 175.328 0.183 0.000 1.047 182 H CA 1.499 57.651 56.048 0.174 0.000 1.435 182 H CB 0.929 30.854 29.762 0.273 0.000 1.428 182 H HN 0.691 nan 8.280 nan 0.000 0.590 183 E N 4.042 124.153 120.200 -0.148 0.000 2.209 183 E HA -0.192 4.153 4.350 -0.008 0.000 0.196 183 E C 1.385 178.057 176.600 0.121 0.000 0.993 183 E CA 0.969 57.361 56.400 -0.013 0.000 0.819 183 E CB -0.006 29.624 29.700 -0.116 0.000 0.745 183 E HN 0.576 nan 8.360 nan 0.000 0.477 184 R N -0.347 120.361 120.500 0.345 0.000 2.307 184 R HA 0.081 4.416 4.340 -0.008 0.000 0.199 184 R C -0.242 176.002 176.300 -0.094 0.000 1.000 184 R CA 0.337 56.464 56.100 0.046 0.000 1.023 184 R CB 0.042 30.318 30.300 -0.040 0.000 0.908 184 R HN 0.135 nan 8.270 nan 0.000 0.473 185 F N 0.578 120.672 119.950 0.240 0.000 2.307 185 F HA 0.303 4.826 4.527 -0.007 0.000 0.369 185 F C -1.656 174.201 175.800 0.094 0.000 1.076 185 F CA -2.760 55.354 58.000 0.190 0.000 1.149 185 F CB 1.753 40.846 39.000 0.156 0.000 1.410 185 F HN -0.193 nan 8.300 nan 0.000 0.481 186 P HA -0.129 nan 4.420 nan 0.000 0.222 186 P C 0.394 177.752 177.300 0.097 0.000 1.147 186 P CA 1.320 64.480 63.100 0.099 0.000 0.790 186 P CB 0.266 31.993 31.700 0.046 0.000 0.780 187 E N -1.100 119.173 120.200 0.122 0.000 2.569 187 E HA 0.190 4.535 4.350 -0.008 0.000 0.205 187 E C -0.145 176.494 176.600 0.065 0.000 1.006 187 E CA -0.335 56.109 56.400 0.075 0.000 0.985 187 E CB 0.153 29.883 29.700 0.049 0.000 1.060 187 E HN 0.074 nan 8.360 nan 0.000 0.460 188 R N -1.365 119.200 120.500 0.108 0.000 3.917 188 R HA -0.154 4.181 4.340 -0.008 0.000 0.464 188 R C -0.918 175.351 176.300 -0.052 0.000 0.241 188 R CA 0.619 56.754 56.100 0.059 0.000 1.459 188 R CB -0.925 29.389 30.300 0.023 0.000 1.084 188 R HN 0.107 nan 8.270 nan 0.000 0.525 189 V N 0.429 120.229 119.914 -0.191 0.000 3.147 189 V HA 0.377 4.492 4.120 -0.008 0.000 0.299 189 V C -1.317 174.580 176.094 -0.328 0.000 1.302 189 V CA -0.893 61.144 62.300 -0.439 0.000 1.015 189 V CB 2.408 33.552 31.823 -1.132 0.000 1.086 189 V HN 0.692 nan 8.190 nan 0.000 0.437 190 N N 3.757 122.220 118.700 -0.395 0.000 2.422 190 N HA 0.535 5.270 4.740 -0.008 0.000 0.264 190 N C -0.239 175.165 175.510 -0.177 0.000 1.063 190 N CA 0.137 53.044 53.050 -0.238 0.000 0.959 190 N CB 1.834 40.135 38.487 -0.311 0.000 1.087 190 N HN 0.892 nan 8.380 nan 0.000 0.483 191 A N 1.917 124.709 122.820 -0.046 0.000 2.260 191 A HA 0.592 4.907 4.320 -0.008 0.000 0.312 191 A C 0.643 178.172 177.584 -0.092 0.000 1.321 191 A CA -0.628 51.336 52.037 -0.122 0.000 0.928 191 A CB 0.257 19.230 19.000 -0.044 0.000 1.158 191 A HN 0.590 nan 8.150 nan 0.000 0.542 192 G N 0.920 109.584 108.800 -0.227 0.000 2.371 192 G HA2 0.600 4.555 3.960 -0.008 0.000 0.326 192 G HA3 0.600 4.555 3.960 -0.008 0.000 0.326 192 G C -0.984 173.682 174.900 -0.389 0.000 1.127 192 G CA -0.404 44.624 45.100 -0.120 0.000 0.885 192 G HN 0.458 nan 8.290 nan 0.000 0.477 193 F N 1.369 121.342 119.950 0.038 0.000 2.445 193 F HA 0.459 4.988 4.527 0.002 0.000 0.348 193 F C 0.310 176.127 175.800 0.027 0.000 1.125 193 F CA -0.718 57.300 58.000 0.030 0.000 0.983 193 F CB 2.252 41.271 39.000 0.030 0.000 1.198 193 F HN 0.284 nan 8.300 nan 0.000 0.436 194 M N 4.543 124.219 119.600 0.127 0.000 2.227 194 M HA 0.393 4.868 4.480 -0.008 0.000 0.335 194 M C -1.174 175.169 176.300 0.072 0.000 1.053 194 M CA -0.397 54.954 55.300 0.085 0.000 0.973 194 M CB 1.531 34.160 32.600 0.048 0.000 1.623 194 M HN 0.668 nan 8.290 nan 0.000 0.434 195 Q N 5.663 125.496 119.800 0.055 0.000 2.325 195 Q HA 0.455 4.791 4.340 -0.008 0.000 0.262 195 Q C -1.532 174.467 176.000 -0.001 0.000 0.968 195 Q CA -0.496 55.323 55.803 0.026 0.000 0.877 195 Q CB 1.176 29.922 28.738 0.013 0.000 1.253 195 Q HN 0.817 nan 8.270 nan 0.000 0.448 196 I N 6.054 126.624 120.570 0.000 0.000 2.312 196 I HA 0.031 4.196 4.170 -0.008 0.000 0.291 196 I C 0.915 177.009 176.117 -0.038 0.000 1.031 196 I CA -0.453 60.843 61.300 -0.006 0.000 1.293 196 I CB 0.835 38.845 38.000 0.016 0.000 1.403 196 I HN 0.734 nan 8.210 nan 0.000 0.484 197 I N 5.050 125.563 120.570 -0.094 0.000 2.296 197 I HA -0.040 4.125 4.170 -0.008 0.000 0.242 197 I C 0.760 176.853 176.117 -0.039 0.000 1.087 197 I CA 1.198 62.420 61.300 -0.129 0.000 1.393 197 I CB -1.030 36.748 38.000 -0.368 0.000 1.093 197 I HN 0.722 nan 8.210 nan 0.000 0.421 198 N N -0.695 118.010 118.700 0.008 0.000 3.243 198 N HA 0.172 4.907 4.740 -0.008 0.000 0.280 198 N C -0.003 175.546 175.510 0.064 0.000 1.545 198 N CA -0.691 52.385 53.050 0.044 0.000 0.854 198 N CB 0.595 39.120 38.487 0.063 0.000 1.612 198 N HN -0.293 nan 8.380 nan 0.000 0.577 199 K N -0.307 120.128 120.400 0.059 0.000 2.515 199 K HA -0.017 4.299 4.320 -0.008 0.000 0.196 199 K C -0.286 176.361 176.600 0.078 0.000 1.038 199 K CA 1.019 57.342 56.287 0.061 0.000 0.967 199 K CB -0.112 32.415 32.500 0.045 0.000 0.780 199 K HN 0.641 nan 8.250 nan 0.000 0.483 200 E N -0.354 119.905 120.200 0.098 0.000 2.812 200 E HA 0.102 4.447 4.350 -0.008 0.000 0.211 200 E C -0.788 175.910 176.600 0.163 0.000 0.986 200 E CA -0.074 56.388 56.400 0.104 0.000 1.119 200 E CB 0.518 30.260 29.700 0.069 0.000 1.046 200 E HN 0.232 nan 8.360 nan 0.000 0.474 201 H N 0.615 119.708 119.070 0.039 0.000 3.179 201 H HA 0.321 4.873 4.556 -0.008 0.000 0.331 201 H C -1.246 174.106 175.328 0.040 0.000 1.013 201 H CA -0.765 55.306 56.048 0.038 0.000 1.430 201 H CB 0.887 30.669 29.762 0.032 0.000 1.895 201 H HN 0.141 nan 8.280 nan 0.000 0.468 202 I N 1.076 121.778 120.570 0.220 0.000 3.002 202 I HA 0.572 4.737 4.170 -0.008 0.000 0.310 202 I C -1.389 174.764 176.117 0.060 0.000 1.087 202 I CA -1.152 60.180 61.300 0.052 0.000 1.017 202 I CB 2.678 40.721 38.000 0.071 0.000 1.226 202 I HN 0.308 nan 8.210 nan 0.000 0.443 203 K N 3.081 123.483 120.400 0.004 0.000 2.207 203 K HA 0.714 5.030 4.320 -0.008 0.000 0.255 203 K C -1.493 175.144 176.600 0.063 0.000 0.941 203 K CA -0.767 55.544 56.287 0.039 0.000 0.825 203 K CB 2.527 35.031 32.500 0.006 0.000 1.119 203 K HN 0.499 nan 8.250 nan 0.000 0.430 204 L N 2.015 123.285 121.223 0.079 0.000 2.422 204 L HA 0.487 4.822 4.340 -0.008 0.000 0.264 204 L C -1.480 175.455 176.870 0.108 0.000 0.984 204 L CA -0.363 54.535 54.840 0.096 0.000 0.819 204 L CB 1.994 44.103 42.059 0.083 0.000 1.330 204 L HN 0.557 nan 8.230 nan 0.000 0.410 205 R N 3.128 123.722 120.500 0.157 0.000 2.686 205 R HA 0.863 5.198 4.340 -0.008 0.000 0.286 205 R C -1.628 174.823 176.300 0.252 0.000 0.969 205 R CA -0.929 55.268 56.100 0.160 0.000 0.898 205 R CB 2.488 32.856 30.300 0.114 0.000 1.183 205 R HN 0.422 nan 8.270 nan 0.000 0.456 206 V N 2.931 122.963 119.914 0.198 0.000 2.483 206 V HA 0.204 4.319 4.120 -0.008 0.000 0.297 206 V C -1.269 174.950 176.094 0.209 0.000 1.027 206 V CA -0.855 61.577 62.300 0.219 0.000 0.855 206 V CB 1.578 33.480 31.823 0.132 0.000 0.995 206 V HN 0.657 nan 8.190 nan 0.000 0.424 207 Y N 4.243 124.653 120.300 0.183 0.000 2.556 207 Y HA 0.348 4.891 4.550 -0.011 0.000 0.352 207 Y C 0.805 176.732 175.900 0.046 0.000 1.006 207 Y CA -0.161 58.007 58.100 0.114 0.000 1.277 207 Y CB 0.402 38.967 38.460 0.174 0.000 1.136 207 Y HN 0.668 nan 8.280 nan 0.000 0.523 208 E N 5.074 125.172 120.200 -0.169 0.000 2.373 208 E HA 0.078 4.423 4.350 -0.008 0.000 0.267 208 E C -0.224 176.317 176.600 -0.098 0.000 1.032 208 E CA -0.682 55.654 56.400 -0.106 0.000 0.889 208 E CB 0.748 30.375 29.700 -0.122 0.000 0.984 208 E HN 0.574 nan 8.360 nan 0.000 0.425 209 R N 1.177 121.638 120.500 -0.064 0.000 2.502 209 R HA -0.007 4.328 4.340 -0.008 0.000 0.292 209 R C 0.802 177.069 176.300 -0.056 0.000 0.998 209 R CA 1.162 57.234 56.100 -0.047 0.000 1.056 209 R CB -0.141 30.107 30.300 -0.088 0.000 0.939 209 R HN 0.827 nan 8.270 nan 0.000 0.411 210 G N 2.304 111.083 108.800 -0.034 0.000 2.166 210 G HA2 -0.346 3.610 3.960 -0.008 0.000 0.260 210 G HA3 -0.346 3.610 3.960 -0.008 0.000 0.260 210 G C 0.374 175.234 174.900 -0.066 0.000 0.986 210 G CA 0.494 45.573 45.100 -0.035 0.000 0.683 210 G HN 0.909 nan 8.290 nan 0.000 0.527 211 A N -1.811 120.935 122.820 -0.123 0.000 2.644 211 A HA 0.708 5.023 4.320 -0.008 0.000 0.193 211 A C 2.047 179.477 177.584 -0.257 0.000 1.464 211 A CA 1.578 53.521 52.037 -0.156 0.000 1.095 211 A CB 0.048 18.976 19.000 -0.120 0.000 1.405 211 A HN 2.508 nan 8.150 nan 0.000 0.558 212 G N 0.080 108.604 108.800 -0.460 0.000 2.642 212 G HA2 -0.174 3.781 3.960 -0.008 0.000 0.231 212 G HA3 -0.174 3.781 3.960 -0.008 0.000 0.231 212 G C -0.247 174.260 174.900 -0.655 0.000 1.338 212 G CA 0.028 44.611 45.100 -0.861 0.000 0.883 212 G HN 0.736 nan 8.290 nan 0.000 0.570 213 E N 0.778 120.695 120.200 -0.472 0.000 2.324 213 E HA 0.486 4.832 4.350 -0.008 0.000 0.271 213 E C 1.107 177.632 176.600 -0.125 0.000 1.028 213 E CA 0.446 56.743 56.400 -0.172 0.000 0.890 213 E CB 0.301 29.987 29.700 -0.022 0.000 1.004 213 E HN 0.802 nan 8.360 nan 0.000 0.431 214 T N 0.888 115.390 114.554 -0.086 0.000 2.841 214 T HA 0.187 4.532 4.350 -0.008 0.000 0.276 214 T C 0.944 175.627 174.700 -0.029 0.000 1.003 214 T CA -0.754 61.304 62.100 -0.069 0.000 0.995 214 T CB 1.237 70.057 68.868 -0.080 0.000 1.260 214 T HN 0.341 nan 8.240 nan 0.000 0.581 215 Q N -0.111 119.675 119.800 -0.022 0.000 2.297 215 Q HA 0.324 4.660 4.340 -0.008 0.000 0.204 215 Q C 0.596 176.616 176.000 0.033 0.000 0.962 215 Q CA 0.907 56.712 55.803 0.004 0.000 0.879 215 Q CB 0.026 28.764 28.738 0.000 0.000 0.947 215 Q HN 0.876 nan 8.270 nan 0.000 0.462 216 A N -0.921 121.923 122.820 0.039 0.000 2.594 216 A HA 0.453 4.768 4.320 -0.008 0.000 0.296 216 A C -1.649 175.980 177.584 0.075 0.000 1.056 216 A CA -0.634 51.443 52.037 0.067 0.000 0.693 216 A CB 1.103 20.159 19.000 0.093 0.000 1.278 216 A HN 0.118 nan 8.150 nan 0.000 0.408 217 C N 1.882 121.230 119.300 0.081 0.000 2.478 217 C HA 0.622 5.077 4.460 -0.008 0.000 0.334 217 C C 1.542 176.581 174.990 0.082 0.000 1.106 217 C CA 0.317 59.390 59.018 0.092 0.000 1.363 217 C CB 0.112 27.906 27.740 0.089 0.000 1.941 217 C HN 1.481 nan 8.230 nan 0.000 0.436 218 G N 2.976 111.832 108.800 0.093 0.000 2.421 218 G HA2 -0.185 3.770 3.960 -0.008 0.000 0.216 218 G HA3 -0.185 3.770 3.960 -0.008 0.000 0.216 218 G C 1.756 176.660 174.900 0.007 0.000 1.171 218 G CA 1.430 46.564 45.100 0.056 0.000 0.775 218 G HN 1.004 nan 8.290 nan 0.000 0.543 219 S N 0.691 116.406 115.700 0.025 0.000 2.399 219 S HA 0.046 4.511 4.470 -0.008 0.000 0.231 219 S C 2.446 176.904 174.600 -0.236 0.000 1.022 219 S CA 1.510 59.681 58.200 -0.048 0.000 0.983 219 S CB -0.729 62.526 63.200 0.092 0.000 0.803 219 S HN 0.452 nan 8.310 nan 0.000 0.480 220 G N 1.487 110.262 108.800 -0.041 0.000 2.422 220 G HA2 0.089 4.045 3.960 -0.008 0.000 0.218 220 G HA3 0.089 4.045 3.960 -0.008 0.000 0.218 220 G C 1.670 176.486 174.900 -0.140 0.000 1.146 220 G CA 0.756 45.799 45.100 -0.096 0.000 0.769 220 G HN 0.774 nan 8.290 nan 0.000 0.547 221 A N 0.107 122.887 122.820 -0.066 0.000 1.902 221 A HA -0.072 4.243 4.320 -0.008 0.000 0.217 221 A C 2.595 180.128 177.584 -0.086 0.000 1.181 221 A CA 1.766 53.780 52.037 -0.039 0.000 0.623 221 A CB -1.040 17.964 19.000 0.007 0.000 0.818 221 A HN 0.415 nan 8.150 nan 0.000 0.443 222 C N -0.975 118.240 119.300 -0.142 0.000 2.413 222 C HA -0.032 4.423 4.460 -0.008 0.000 0.277 222 C C 3.339 178.165 174.990 -0.274 0.000 1.228 222 C CA 1.010 59.912 59.018 -0.193 0.000 1.731 222 C CB -1.418 26.183 27.740 -0.231 0.000 2.042 222 C HN 0.707 nan 8.230 nan 0.000 0.468 223 A N 0.382 122.955 122.820 -0.411 0.000 1.902 223 A HA 0.059 4.374 4.320 -0.008 0.000 0.217 223 A C 2.361 179.826 177.584 -0.199 0.000 1.181 223 A CA 2.189 53.968 52.037 -0.431 0.000 0.623 223 A CB -0.944 17.611 19.000 -0.742 0.000 0.818 223 A HN 0.601 nan 8.150 nan 0.000 0.443 224 A N -0.608 122.130 122.820 -0.137 0.000 1.877 224 A HA -0.007 4.308 4.320 -0.008 0.000 0.216 224 A C 2.242 179.839 177.584 0.023 0.000 1.186 224 A CA 1.826 53.844 52.037 -0.032 0.000 0.620 224 A CB -0.956 18.038 19.000 -0.011 0.000 0.822 224 A HN 0.391 nan 8.150 nan 0.000 0.443 225 V N -0.125 119.799 119.914 0.017 0.000 2.343 225 V HA -0.238 3.878 4.120 -0.008 0.000 0.247 225 V C 3.068 179.253 176.094 0.151 0.000 1.051 225 V CA 1.883 64.234 62.300 0.084 0.000 1.036 225 V CB -1.258 30.615 31.823 0.083 0.000 0.654 225 V HN 0.623 nan 8.190 nan 0.000 0.451 226 A N -0.208 122.643 122.820 0.052 0.000 1.883 226 A HA -0.193 4.122 4.320 -0.008 0.000 0.217 226 A C 2.413 180.270 177.584 0.455 0.000 1.186 226 A CA 2.291 54.390 52.037 0.104 0.000 0.624 226 A CB -0.778 17.993 19.000 -0.382 0.000 0.822 226 A HN 0.331 nan 8.150 nan 0.000 0.444 227 V N -0.185 119.935 119.914 0.343 0.000 2.295 227 V HA -0.182 3.934 4.120 -0.008 0.000 0.246 227 V C 2.818 179.055 176.094 0.239 0.000 1.049 227 V CA 2.035 64.564 62.300 0.380 0.000 1.024 227 V CB -1.397 30.570 31.823 0.239 0.000 0.648 227 V HN 0.633 nan 8.190 nan 0.000 0.447 228 G N -0.397 108.510 108.800 0.179 0.000 2.422 228 G HA2 -0.211 3.744 3.960 -0.008 0.000 0.218 228 G HA3 -0.211 3.744 3.960 -0.008 0.000 0.218 228 G C 1.577 176.566 174.900 0.149 0.000 1.146 228 G CA 0.972 46.152 45.100 0.133 0.000 0.769 228 G HN 0.490 nan 8.290 nan 0.000 0.547 229 I N 0.034 120.743 120.570 0.231 0.000 2.202 229 I HA -0.143 4.022 4.170 -0.008 0.000 0.242 229 I C 2.681 178.902 176.117 0.174 0.000 1.091 229 I CA 1.332 62.769 61.300 0.230 0.000 1.368 229 I CB -0.166 38.067 38.000 0.388 0.000 1.058 229 I HN 0.210 nan 8.210 nan 0.000 0.410 230 M N 0.726 120.464 119.600 0.230 0.000 2.202 230 M HA -0.251 4.225 4.480 -0.008 0.000 0.262 230 M C 1.990 178.281 176.300 -0.016 0.000 1.063 230 M CA 1.906 57.224 55.300 0.031 0.000 1.097 230 M CB -0.475 32.006 32.600 -0.199 0.000 1.382 230 M HN 0.152 nan 8.290 nan 0.000 0.413 231 Q N -0.673 119.141 119.800 0.025 0.000 2.444 231 Q HA 0.247 4.582 4.340 -0.008 0.000 0.206 231 Q C 0.982 176.981 176.000 -0.000 0.000 0.948 231 Q CA 0.500 56.300 55.803 -0.005 0.000 0.946 231 Q CB 0.081 28.825 28.738 0.010 0.000 1.027 231 Q HN 0.795 nan 8.270 nan 0.000 0.513 232 G N 0.805 109.615 108.800 0.016 0.000 2.160 232 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.251 232 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.251 232 G C 0.479 175.390 174.900 0.019 0.000 1.008 232 G CA 0.290 45.396 45.100 0.010 0.000 0.724 232 G HN 0.375 nan 8.290 nan 0.000 0.514 233 L N -1.200 120.044 121.223 0.034 0.000 2.590 233 L HA 0.488 4.824 4.340 -0.008 0.000 0.227 233 L C 1.079 177.978 176.870 0.048 0.000 1.099 233 L CA 0.261 55.122 54.840 0.035 0.000 0.872 233 L CB 0.180 42.259 42.059 0.034 0.000 1.088 233 L HN 0.199 nan 8.230 nan 0.000 0.479 234 L N -0.977 120.284 121.223 0.064 0.000 2.371 234 L HA 0.440 4.776 4.340 -0.008 0.000 0.262 234 L C -0.492 176.421 176.870 0.071 0.000 1.006 234 L CA -0.876 54.009 54.840 0.076 0.000 0.818 234 L CB 1.773 43.893 42.059 0.102 0.000 1.354 234 L HN -0.074 nan 8.230 nan 0.000 0.415 235 N N 0.338 119.077 118.700 0.065 0.000 2.366 235 N HA 0.159 4.894 4.740 -0.008 0.000 0.277 235 N C 0.329 175.882 175.510 0.072 0.000 1.275 235 N CA -0.263 52.818 53.050 0.051 0.000 0.964 235 N CB 0.321 38.833 38.487 0.040 0.000 1.167 235 N HN 0.507 nan 8.380 nan 0.000 0.568 236 N N -0.463 118.267 118.700 0.049 0.000 2.463 236 N HA 0.062 4.797 4.740 -0.008 0.000 0.181 236 N C -0.827 174.745 175.510 0.104 0.000 1.078 236 N CA 0.483 53.574 53.050 0.068 0.000 0.902 236 N CB 0.120 38.606 38.487 -0.002 0.000 0.970 236 N HN 0.334 nan 8.380 nan 0.000 0.451 237 N N 0.391 119.140 118.700 0.081 0.000 2.399 237 N HA 0.337 5.072 4.740 -0.008 0.000 0.284 237 N C -1.529 174.027 175.510 0.077 0.000 1.025 237 N CA -0.279 52.819 53.050 0.080 0.000 0.885 237 N CB 2.662 41.178 38.487 0.049 0.000 1.339 237 N HN -0.267 nan 8.380 nan 0.000 0.487 238 V N 1.360 121.325 119.914 0.086 0.000 2.686 238 V HA 0.306 4.421 4.120 -0.008 0.000 0.306 238 V C -0.119 176.018 176.094 0.072 0.000 1.065 238 V CA -0.862 61.491 62.300 0.088 0.000 0.894 238 V CB 2.463 34.350 31.823 0.108 0.000 1.004 238 V HN 0.581 nan 8.190 nan 0.000 0.424 239 Q N 3.123 122.956 119.800 0.054 0.000 2.279 239 Q HA 0.578 4.913 4.340 -0.008 0.000 0.256 239 Q C -1.427 174.638 176.000 0.109 0.000 0.937 239 Q CA -0.271 55.546 55.803 0.023 0.000 0.933 239 Q CB 1.624 30.290 28.738 -0.120 0.000 1.189 239 Q HN 0.615 nan 8.270 nan 0.000 0.417 240 V N 4.674 124.644 119.914 0.094 0.000 2.357 240 V HA 0.225 4.340 4.120 -0.008 0.000 0.284 240 V C -0.835 175.327 176.094 0.113 0.000 1.018 240 V CA -0.837 61.534 62.300 0.119 0.000 0.841 240 V CB 1.670 33.542 31.823 0.082 0.000 0.991 240 V HN 0.793 nan 8.190 nan 0.000 0.437 241 D N 5.480 125.970 120.400 0.151 0.000 2.317 241 D HA 0.566 5.201 4.640 -0.008 0.000 0.234 241 D C -0.203 176.155 176.300 0.096 0.000 1.112 241 D CA 0.075 54.152 54.000 0.128 0.000 0.840 241 D CB 1.680 42.587 40.800 0.178 0.000 1.078 241 D HN 0.310 nan 8.370 nan 0.000 0.486 242 L N 3.167 124.439 121.223 0.081 0.000 2.331 242 L HA 0.370 4.705 4.340 -0.008 0.000 0.268 242 L C -1.257 175.650 176.870 0.062 0.000 1.015 242 L CA -2.020 52.863 54.840 0.071 0.000 0.807 242 L CB 1.171 43.272 42.059 0.071 0.000 1.293 242 L HN 0.098 nan 8.230 nan 0.000 0.451 243 P HA -0.158 nan 4.420 nan 0.000 0.217 243 P C 1.129 178.453 177.300 0.040 0.000 1.151 243 P CA 1.310 64.433 63.100 0.040 0.000 0.849 243 P CB 0.173 31.890 31.700 0.028 0.000 0.787 244 G N -2.508 106.321 108.800 0.048 0.000 2.985 244 G HA2 0.426 4.381 3.960 -0.008 0.000 0.209 244 G HA3 0.426 4.381 3.960 -0.008 0.000 0.209 244 G C 0.609 175.550 174.900 0.069 0.000 1.165 244 G CA 0.512 45.645 45.100 0.054 0.000 0.776 244 G HN 0.611 nan 8.290 nan 0.000 0.541 245 G N -1.106 107.734 108.800 0.067 0.000 2.320 245 G HA2 0.332 4.287 3.960 -0.008 0.000 0.274 245 G HA3 0.332 4.287 3.960 -0.008 0.000 0.274 245 G C -1.074 173.866 174.900 0.067 0.000 1.324 245 G CA -0.185 44.955 45.100 0.067 0.000 0.957 245 G HN 0.497 nan 8.290 nan 0.000 0.481 246 S N -0.710 115.025 115.700 0.058 0.000 2.568 246 S HA 0.864 5.329 4.470 -0.008 0.000 0.302 246 S C -0.348 174.281 174.600 0.048 0.000 1.082 246 S CA -0.584 57.648 58.200 0.052 0.000 1.009 246 S CB 1.495 64.715 63.200 0.033 0.000 1.069 246 S HN 0.636 nan 8.310 nan 0.000 0.500 247 L N 2.059 123.311 121.223 0.049 0.000 2.354 247 L HA 0.610 4.946 4.340 -0.008 0.000 0.264 247 L C -0.955 175.940 176.870 0.042 0.000 1.008 247 L CA -0.868 53.999 54.840 0.045 0.000 0.819 247 L CB 1.620 43.708 42.059 0.050 0.000 1.339 247 L HN 0.339 nan 8.230 nan 0.000 0.420 248 M N 3.497 123.122 119.600 0.042 0.000 2.205 248 M HA 0.490 4.965 4.480 -0.008 0.000 0.344 248 M C -0.720 175.621 176.300 0.067 0.000 1.085 248 M CA -0.498 54.830 55.300 0.046 0.000 1.001 248 M CB 1.578 34.198 32.600 0.033 0.000 1.626 248 M HN 0.252 nan 8.290 nan 0.000 0.442 249 I N 2.626 123.244 120.570 0.080 0.000 2.441 249 I HA 0.443 4.609 4.170 -0.008 0.000 0.295 249 I C -0.117 176.087 176.117 0.146 0.000 0.994 249 I CA -0.457 60.906 61.300 0.105 0.000 1.144 249 I CB 1.741 39.790 38.000 0.083 0.000 1.314 249 I HN 0.646 nan 8.210 nan 0.000 0.445 250 E N 5.041 125.367 120.200 0.211 0.000 2.224 250 E HA 0.418 4.764 4.350 -0.008 0.000 0.265 250 E C -1.783 175.059 176.600 0.404 0.000 0.878 250 E CA -0.608 55.944 56.400 0.253 0.000 0.759 250 E CB 2.720 32.545 29.700 0.208 0.000 1.164 250 E HN 0.467 nan 8.360 nan 0.000 0.414 251 W N 3.066 124.436 121.300 0.117 0.000 3.326 251 W HA 0.299 4.955 4.660 -0.007 0.000 0.333 251 W C -0.828 175.726 176.519 0.058 0.000 1.108 251 W CA -0.697 56.715 57.345 0.112 0.000 1.245 251 W CB 0.815 30.337 29.460 0.104 0.000 1.331 251 W HN 0.499 nan 8.180 nan 0.000 0.464 252 N N 3.219 121.731 118.700 -0.314 0.000 2.322 252 N HA 0.376 5.112 4.740 -0.008 0.000 0.194 252 N C 0.606 175.571 175.510 -0.908 0.000 1.126 252 N CA 0.687 53.406 53.050 -0.550 0.000 0.845 252 N CB 0.419 38.580 38.487 -0.544 0.000 0.976 252 N HN 0.673 nan 8.380 nan 0.000 0.475 253 G N 0.407 108.227 108.800 -1.632 0.000 2.483 253 G HA2 -0.200 3.755 3.960 -0.008 0.000 0.521 253 G HA3 -0.200 3.755 3.960 -0.008 0.000 0.521 253 G C -0.395 174.090 174.900 -0.691 0.000 1.278 253 G CA -0.556 43.579 45.100 -1.608 0.000 0.965 253 G HN 0.288 nan 8.290 nan 0.000 0.504 254 V N -0.844 118.962 119.914 -0.180 0.000 2.763 254 V HA 0.518 4.633 4.120 -0.008 0.000 0.306 254 V C 1.775 178.001 176.094 0.220 0.000 1.059 254 V CA 1.564 64.016 62.300 0.253 0.000 1.138 254 V CB 0.706 32.639 31.823 0.184 0.000 0.940 254 V HN 3.058 nan 8.190 nan 0.000 0.489 255 G N 2.607 111.522 108.800 0.192 0.000 2.199 255 G HA2 -0.193 3.763 3.960 -0.008 0.000 0.254 255 G HA3 -0.193 3.763 3.960 -0.008 0.000 0.254 255 G C 0.109 174.890 174.900 -0.199 0.000 0.982 255 G CA 0.431 45.504 45.100 -0.045 0.000 0.632 255 G HN 1.235 nan 8.290 nan 0.000 0.529 256 H N 0.862 120.040 119.070 0.180 0.000 2.621 256 H HA 0.444 4.995 4.556 -0.008 0.000 0.360 256 H C -2.453 173.068 175.328 0.322 0.000 1.163 256 H CA -1.390 54.767 56.048 0.182 0.000 1.194 256 H CB 2.468 32.273 29.762 0.071 0.000 1.649 256 H HN 0.161 nan 8.280 nan 0.000 0.532 257 P HA 0.113 nan 4.420 nan 0.000 0.274 257 P C -0.363 176.985 177.300 0.079 0.000 1.231 257 P CA -0.444 62.684 63.100 0.047 0.000 0.790 257 P CB 1.498 33.075 31.700 -0.206 0.000 0.951 258 L N 2.917 124.069 121.223 -0.119 0.000 2.309 258 L HA 0.446 4.781 4.340 -0.008 0.000 0.282 258 L C -0.935 175.778 176.870 -0.261 0.000 1.036 258 L CA -0.802 53.985 54.840 -0.088 0.000 0.806 258 L CB 0.491 42.336 42.059 -0.356 0.000 1.220 258 L HN 0.250 nan 8.230 nan 0.000 0.429 259 Y N 5.222 125.581 120.300 0.097 0.000 2.387 259 Y HA 0.547 5.092 4.550 -0.008 0.000 0.336 259 Y C 0.105 176.026 175.900 0.035 0.000 1.067 259 Y CA -0.628 57.507 58.100 0.058 0.000 1.114 259 Y CB 1.894 40.396 38.460 0.070 0.000 1.208 259 Y HN 0.476 nan 8.280 nan 0.000 0.458 260 M N 2.965 122.663 119.600 0.164 0.000 2.204 260 M HA 0.522 4.997 4.480 -0.008 0.000 0.293 260 M C -1.753 174.599 176.300 0.087 0.000 0.994 260 M CA -0.182 55.173 55.300 0.092 0.000 0.925 260 M CB 1.420 34.042 32.600 0.036 0.000 1.577 260 M HN 0.700 nan 8.290 nan 0.000 0.439 261 T N 3.445 118.043 114.554 0.072 0.000 2.824 261 T HA 0.900 5.246 4.350 -0.008 0.000 0.282 261 T C -0.215 174.508 174.700 0.039 0.000 0.993 261 T CA -0.480 61.652 62.100 0.053 0.000 0.967 261 T CB 1.785 70.680 68.868 0.044 0.000 0.960 261 T HN 0.950 nan 8.240 nan 0.000 0.441 262 G N 1.678 110.496 108.800 0.030 0.000 2.340 262 G HA2 0.519 4.475 3.960 -0.008 0.000 0.299 262 G HA3 0.519 4.475 3.960 -0.008 0.000 0.299 262 G C -1.406 173.504 174.900 0.017 0.000 1.291 262 G CA -0.951 44.166 45.100 0.028 0.000 0.841 262 G HN 0.808 nan 8.290 nan 0.000 0.500 263 E N -0.794 119.416 120.200 0.017 0.000 2.371 263 E HA 0.641 4.986 4.350 -0.008 0.000 0.257 263 E C -0.167 176.416 176.600 -0.029 0.000 1.134 263 E CA -0.228 56.170 56.400 -0.003 0.000 0.919 263 E CB 1.683 31.385 29.700 0.003 0.000 1.025 263 E HN 1.396 nan 8.360 nan 0.000 0.438 264 A N 1.527 124.311 122.820 -0.060 0.000 2.513 264 A HA 0.511 4.826 4.320 -0.008 0.000 0.296 264 A C -1.080 176.435 177.584 -0.114 0.000 1.052 264 A CA -0.748 51.232 52.037 -0.095 0.000 0.714 264 A CB 2.121 21.085 19.000 -0.060 0.000 1.279 264 A HN 0.527 nan 8.150 nan 0.000 0.397 265 T N 2.438 116.872 114.554 -0.200 0.000 2.881 265 T HA 0.398 4.743 4.350 -0.008 0.000 0.290 265 T C -0.702 173.989 174.700 -0.015 0.000 1.000 265 T CA -0.335 61.683 62.100 -0.138 0.000 0.978 265 T CB 0.881 69.575 68.868 -0.290 0.000 0.997 265 T HN 0.713 nan 8.240 nan 0.000 0.443 266 H N 3.672 122.733 119.070 -0.016 0.000 2.610 266 H HA 0.384 4.935 4.556 -0.007 0.000 0.336 266 H C -0.057 175.308 175.328 0.062 0.000 1.087 266 H CA -0.105 55.958 56.048 0.024 0.000 1.405 266 H CB 0.702 30.473 29.762 0.015 0.000 1.460 266 H HN 0.616 nan 8.280 nan 0.000 0.538 267 I N 4.489 124.766 120.570 -0.488 0.000 3.345 267 I HA 0.075 4.240 4.170 -0.008 0.000 0.258 267 I C -0.367 175.619 176.117 -0.218 0.000 1.134 267 I CA 0.000 61.184 61.300 -0.195 0.000 1.457 267 I CB 0.329 38.335 38.000 0.010 0.000 1.425 267 I HN 0.532 nan 8.210 nan 0.000 0.461 268 Y N -1.129 118.905 120.300 -0.444 0.000 2.725 268 Y HA 0.618 5.163 4.550 -0.009 0.000 0.333 268 Y C -1.950 173.869 175.900 -0.134 0.000 1.242 268 Y CA -1.578 56.403 58.100 -0.198 0.000 1.059 268 Y CB 0.642 39.066 38.460 -0.060 0.000 1.306 268 Y HN -0.183 nan 8.280 nan 0.000 0.454 269 D N 0.062 120.581 120.400 0.198 0.000 2.252 269 D HA 0.638 5.273 4.640 -0.008 0.000 0.245 269 D C -0.588 175.677 176.300 -0.058 0.000 1.009 269 D CA -0.198 53.815 54.000 0.022 0.000 0.870 269 D CB 2.109 42.959 40.800 0.082 0.000 1.251 269 D HN 1.021 nan 8.370 nan 0.000 0.460 270 G N -0.224 108.208 108.800 -0.612 0.000 2.672 270 G HA2 0.578 4.533 3.960 -0.008 0.000 0.292 270 G HA3 0.578 4.533 3.960 -0.008 0.000 0.292 270 G C -2.008 172.543 174.900 -0.582 0.000 1.375 270 G CA -0.656 43.962 45.100 -0.803 0.000 0.890 270 G HN 0.269 nan 8.290 nan 0.000 0.476 271 F N 0.826 120.652 119.950 -0.205 0.000 2.547 271 F HA 0.830 5.352 4.527 -0.008 0.000 0.316 271 F C -1.183 174.753 175.800 0.226 0.000 1.121 271 F CA -1.310 56.714 58.000 0.040 0.000 0.911 271 F CB 1.758 40.767 39.000 0.014 0.000 1.179 271 F HN 0.474 nan 8.300 nan 0.000 0.443 272 I N 4.360 124.544 120.570 -0.643 0.000 2.722 272 I HA 0.406 4.571 4.170 -0.008 0.000 0.295 272 I C -1.181 174.530 176.117 -0.678 0.000 1.161 272 I CA -0.292 60.698 61.300 -0.517 0.000 1.032 272 I CB 2.443 40.405 38.000 -0.064 0.000 1.244 272 I HN 0.631 nan 8.210 nan 0.000 0.421 273 T N 7.232 121.494 114.554 -0.486 0.000 2.744 273 T HA 0.470 4.815 4.350 -0.008 0.000 0.291 273 T C 0.257 174.868 174.700 -0.148 0.000 0.957 273 T CA -0.321 61.622 62.100 -0.262 0.000 1.002 273 T CB 0.547 69.339 68.868 -0.126 0.000 0.919 273 T HN 0.305 nan 8.240 nan 0.000 0.468 274 L N 0.000 121.152 121.223 -0.119 0.000 2.949 274 L HA 0.000 4.335 4.340 -0.008 0.000 0.249 274 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 274 L CB 0.000 42.003 42.059 -0.094 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502