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 3gc3_1_A DATA FIRST_RESID 5 DATA SEQUENCE GTRVFKKASP NGKLTVYLGK RDFVDHIDLV EPVDGVVLVX XXXXXXRRVY DATA SEQUENCE VTLTCAFRYG XXXXXXXGLT FRKDLFVANV QSFPPXXXXX KPLTRLQERL DATA SEQUENCE IKKLGEHAYP FTFEIPPNLP CSVTLQXXXX XXXXACGVDY EVKAFCAENL DATA SEQUENCE EEKIHKRNSV RLVIRKVQYA PERPGPQPTA ETTRQFLMSD KPLHLEASLD DATA SEQUENCE KEIYYHGEPI SVNVHVTNNT NKTVKKIKIS VRQYADICLF NTAQYKCPVA DATA SEQUENCE MEEADDTVAP SSTFCKVYTL TPFLAXXXXK RGLALDGKLK HEDTNLASST DATA SEQUENCE LLREGANREI LGIIVSYKVK VKLVVSRGGD VAVELPFTLM HPKPKXXXXX DATA SEQUENCE XXXXXXXXXX XDTNLIELDX XXXIVFEDFA 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.927 3.960 -0.054 0.000 0.244 5 G C 0.000 174.832 174.900 -0.113 0.000 0.946 5 G CA 0.000 45.049 45.100 -0.085 0.000 0.502 6 T N 2.912 117.386 114.554 -0.133 0.000 2.867 6 T HA 0.107 4.424 4.350 -0.054 0.000 0.297 6 T C 0.761 175.320 174.700 -0.234 0.000 0.989 6 T CA 0.583 62.587 62.100 -0.161 0.000 1.159 6 T CB 0.801 69.574 68.868 -0.159 0.000 0.928 6 T HN 0.052 nan 8.240 nan 0.000 0.538 7 R N 3.978 124.329 120.500 -0.248 0.000 2.410 7 R HA 0.455 4.762 4.340 -0.054 0.000 0.288 7 R C -0.758 175.261 176.300 -0.468 0.000 1.051 7 R CA -0.298 55.570 56.100 -0.387 0.000 1.021 7 R CB 0.773 30.809 30.300 -0.440 0.000 1.032 7 R HN 0.525 nan 8.270 nan 0.000 0.481 8 V N 4.377 123.975 119.914 -0.527 0.000 2.623 8 V HA 0.286 4.373 4.120 -0.054 0.000 0.304 8 V C -1.121 174.841 176.094 -0.221 0.000 1.054 8 V CA -0.603 61.505 62.300 -0.319 0.000 0.882 8 V CB 1.770 33.474 31.823 -0.197 0.000 1.002 8 V HN 0.482 nan 8.190 nan 0.000 0.424 9 F N 4.944 125.044 119.950 0.249 0.000 2.394 9 F HA 0.477 4.971 4.527 -0.054 0.000 0.340 9 F C 0.316 176.339 175.800 0.373 0.000 1.105 9 F CA -0.364 57.811 58.000 0.291 0.000 1.124 9 F CB 1.300 40.446 39.000 0.242 0.000 1.145 9 F HN 0.315 nan 8.300 nan 0.000 0.505 10 K N 1.972 122.651 120.400 0.465 0.000 2.435 10 K HA 0.741 5.029 4.320 -0.054 0.000 0.251 10 K C -1.599 175.061 176.600 0.101 0.000 0.954 10 K CA -1.196 55.179 56.287 0.147 0.000 0.820 10 K CB 2.881 35.376 32.500 -0.008 0.000 1.292 10 K HN 0.552 nan 8.250 nan 0.000 0.436 11 K N 1.257 121.609 120.400 -0.081 0.000 2.550 11 K HA 0.511 4.798 4.320 -0.054 0.000 0.252 11 K C -1.808 174.727 176.600 -0.108 0.000 0.943 11 K CA -0.655 55.603 56.287 -0.048 0.000 0.806 11 K CB 2.231 34.702 32.500 -0.048 0.000 1.289 11 K HN 0.873 nan 8.250 nan 0.000 0.435 12 A N 1.839 124.618 122.820 -0.068 0.000 2.320 12 A HA 0.567 4.854 4.320 -0.054 0.000 0.334 12 A C -0.120 177.447 177.584 -0.029 0.000 1.147 12 A CA -0.516 51.487 52.037 -0.057 0.000 0.820 12 A CB 1.037 20.011 19.000 -0.045 0.000 1.218 12 A HN 0.796 nan 8.150 nan 0.000 0.482 13 S N 1.641 117.330 115.700 -0.018 0.000 2.589 13 S HA 0.248 4.685 4.470 -0.054 0.000 0.265 13 S C -1.793 172.806 174.600 -0.001 0.000 1.342 13 S CA -0.383 57.815 58.200 -0.003 0.000 1.005 13 S CB 0.163 63.370 63.200 0.012 0.000 0.909 13 S HN 0.429 nan 8.310 nan 0.000 0.555 14 P HA -0.173 nan 4.420 nan 0.000 0.216 14 P C 1.074 178.374 177.300 0.001 0.000 1.157 14 P CA 1.519 64.621 63.100 0.004 0.000 0.880 14 P CB -0.244 31.460 31.700 0.008 0.000 0.791 15 N N -1.114 117.587 118.700 0.001 0.000 2.449 15 N HA 0.011 4.719 4.740 -0.054 0.000 0.191 15 N C 1.159 176.664 175.510 -0.009 0.000 1.161 15 N CA 1.010 54.057 53.050 -0.005 0.000 0.863 15 N CB -1.092 37.391 38.487 -0.006 0.000 0.980 15 N HN 0.194 nan 8.380 nan 0.000 0.458 16 G N 0.903 109.698 108.800 -0.008 0.000 2.168 16 G HA2 -0.329 3.598 3.960 -0.054 0.000 0.257 16 G HA3 -0.329 3.598 3.960 -0.054 0.000 0.257 16 G C 1.029 175.920 174.900 -0.015 0.000 0.997 16 G CA 0.708 45.800 45.100 -0.013 0.000 0.708 16 G HN 0.357 nan 8.290 nan 0.000 0.520 17 K N -0.787 119.605 120.400 -0.014 0.000 2.128 17 K HA 0.298 4.585 4.320 -0.054 0.000 0.202 17 K C 1.351 177.943 176.600 -0.014 0.000 1.050 17 K CA 0.523 56.798 56.287 -0.020 0.000 0.966 17 K CB 0.121 32.609 32.500 -0.020 0.000 0.759 17 K HN 0.474 nan 8.250 nan 0.000 0.454 18 L N 2.133 123.355 121.223 -0.002 0.000 2.296 18 L HA 0.330 4.637 4.340 -0.054 0.000 0.286 18 L C -0.349 176.521 176.870 -0.001 0.000 1.023 18 L CA -0.207 54.640 54.840 0.011 0.000 0.812 18 L CB 1.628 43.697 42.059 0.016 0.000 1.223 18 L HN 0.121 nan 8.230 nan 0.000 0.421 19 T N 4.281 118.841 114.554 0.011 0.000 2.823 19 T HA 0.519 4.837 4.350 -0.054 0.000 0.279 19 T C -0.732 173.908 174.700 -0.100 0.000 0.998 19 T CA -0.634 61.404 62.100 -0.104 0.000 0.994 19 T CB 1.971 70.727 68.868 -0.187 0.000 0.960 19 T HN 0.201 nan 8.240 nan 0.000 0.448 20 V N 4.061 123.865 119.914 -0.184 0.000 2.547 20 V HA 0.327 4.415 4.120 -0.054 0.000 0.299 20 V C -1.372 174.587 176.094 -0.225 0.000 1.040 20 V CA -0.838 61.471 62.300 0.015 0.000 0.913 20 V CB 1.104 33.009 31.823 0.137 0.000 0.992 20 V HN 0.538 nan 8.190 nan 0.000 0.449 21 Y N 5.296 125.787 120.300 0.318 0.000 2.409 21 Y HA 0.658 5.175 4.550 -0.055 0.000 0.343 21 Y C -0.495 175.600 175.900 0.324 0.000 0.973 21 Y CA -0.740 57.552 58.100 0.320 0.000 1.064 21 Y CB 1.617 40.245 38.460 0.280 0.000 1.207 21 Y HN 0.203 nan 8.280 nan 0.000 0.452 22 L N 0.944 122.486 121.223 0.532 0.000 2.422 22 L HA 0.506 4.813 4.340 -0.054 0.000 0.264 22 L C 1.154 178.290 176.870 0.443 0.000 0.984 22 L CA -0.767 54.372 54.840 0.498 0.000 0.819 22 L CB 2.442 44.893 42.059 0.652 0.000 1.330 22 L HN 0.932 nan 8.230 nan 0.000 0.410 23 G N 1.449 110.435 108.800 0.310 0.000 2.470 23 G HA2 -0.052 3.875 3.960 -0.054 0.000 0.220 23 G HA3 -0.052 3.875 3.960 -0.054 0.000 0.220 23 G C 0.469 175.532 174.900 0.272 0.000 1.121 23 G CA 0.794 46.011 45.100 0.195 0.000 0.766 23 G HN 0.534 nan 8.290 nan 0.000 0.553 24 K N -2.212 118.394 120.400 0.342 0.000 2.579 24 K HA 0.411 4.698 4.320 -0.054 0.000 0.284 24 K C 0.067 176.632 176.600 -0.058 0.000 0.990 24 K CA -0.842 55.487 56.287 0.069 0.000 0.880 24 K CB 1.634 33.900 32.500 -0.390 0.000 1.488 24 K HN -0.075 nan 8.250 nan 0.000 0.425 25 R N -0.003 120.279 120.500 -0.364 0.000 2.279 25 R HA 0.153 4.460 4.340 -0.054 0.000 0.195 25 R C -0.518 175.681 176.300 -0.169 0.000 0.905 25 R CA 0.130 56.079 56.100 -0.251 0.000 1.044 25 R CB 0.392 30.297 30.300 -0.659 0.000 1.056 25 R HN 0.407 nan 8.270 nan 0.000 0.535 26 D N 0.290 120.440 120.400 -0.417 0.000 2.278 26 D HA 0.269 4.877 4.640 -0.054 0.000 0.245 26 D C -0.999 174.977 176.300 -0.541 0.000 1.052 26 D CA -0.237 53.586 54.000 -0.296 0.000 0.834 26 D CB 1.441 42.091 40.800 -0.249 0.000 1.194 26 D HN -0.145 nan 8.370 nan 0.000 0.481 27 F N 1.275 121.166 119.950 -0.099 0.000 2.449 27 F HA 0.360 4.854 4.527 -0.054 0.000 0.342 27 F C 0.500 176.229 175.800 -0.119 0.000 1.127 27 F CA -1.006 56.951 58.000 -0.071 0.000 0.975 27 F CB 1.491 40.464 39.000 -0.045 0.000 1.146 27 F HN 0.011 nan 8.300 nan 0.000 0.444 28 V N 3.992 123.910 119.914 0.007 0.000 2.488 28 V HA 0.082 4.170 4.120 -0.054 0.000 0.277 28 V C -0.099 175.953 176.094 -0.071 0.000 1.046 28 V CA -0.173 62.059 62.300 -0.115 0.000 0.986 28 V CB 0.678 32.361 31.823 -0.233 0.000 0.989 28 V HN 0.532 nan 8.190 nan 0.000 0.475 29 D N 6.250 126.601 120.400 -0.082 0.000 2.325 29 D HA 0.061 4.669 4.640 -0.054 0.000 0.251 29 D C 0.146 176.427 176.300 -0.031 0.000 1.196 29 D CA -0.105 53.890 54.000 -0.009 0.000 0.866 29 D CB 0.588 41.397 40.800 0.014 0.000 1.101 29 D HN 0.498 nan 8.370 nan 0.000 0.476 30 H N 5.339 124.493 119.070 0.140 0.000 2.469 30 H HA 0.183 4.707 4.556 -0.054 0.000 0.286 30 H C 1.379 176.792 175.328 0.143 0.000 1.106 30 H CA -0.261 55.903 56.048 0.194 0.000 1.055 30 H CB 0.609 30.461 29.762 0.151 0.000 1.618 30 H HN 0.571 nan 8.280 nan 0.000 0.559 31 I N -0.362 120.321 120.570 0.188 0.000 4.300 31 I HA -0.466 3.671 4.170 -0.054 0.000 0.079 31 I C 1.055 177.236 176.117 0.107 0.000 0.562 31 I CA 1.927 63.300 61.300 0.122 0.000 1.126 31 I CB -0.638 37.428 38.000 0.109 0.000 1.002 31 I HN 0.290 nan 8.210 nan 0.000 0.174 32 D N 1.798 122.270 120.400 0.121 0.000 2.348 32 D HA 0.293 4.901 4.640 -0.054 0.000 0.211 32 D C 0.610 176.961 176.300 0.086 0.000 0.998 32 D CA 1.260 55.314 54.000 0.089 0.000 0.873 32 D CB 0.582 41.428 40.800 0.078 0.000 0.925 32 D HN 0.545 nan 8.370 nan 0.000 0.524 33 L N -3.250 118.041 121.223 0.113 0.000 2.940 33 L HA 0.477 4.784 4.340 -0.054 0.000 0.270 33 L C -2.020 174.937 176.870 0.145 0.000 1.030 33 L CA -1.078 53.824 54.840 0.103 0.000 0.928 33 L CB 2.057 44.166 42.059 0.083 0.000 1.506 33 L HN -0.368 nan 8.230 nan 0.000 0.405 34 V N 0.852 120.839 119.914 0.121 0.000 2.628 34 V HA 0.389 4.476 4.120 -0.054 0.000 0.306 34 V C -0.525 175.672 176.094 0.171 0.000 1.045 34 V CA -0.688 61.693 62.300 0.136 0.000 0.905 34 V CB 2.142 33.995 31.823 0.049 0.000 0.997 34 V HN 0.676 nan 8.190 nan 0.000 0.436 35 E N 6.343 126.689 120.200 0.243 0.000 2.568 35 E HA 0.017 4.334 4.350 -0.054 0.000 0.262 35 E C -2.190 174.543 176.600 0.222 0.000 0.961 35 E CA -1.205 55.349 56.400 0.256 0.000 0.945 35 E CB -0.098 29.803 29.700 0.335 0.000 0.924 35 E HN 0.285 nan 8.360 nan 0.000 0.467 36 P HA -0.008 nan 4.420 nan 0.000 0.271 36 P C -0.424 176.917 177.300 0.068 0.000 1.218 36 P CA 0.179 63.338 63.100 0.099 0.000 0.780 36 P CB 0.610 32.359 31.700 0.083 0.000 0.901 37 V N 4.013 123.868 119.914 -0.098 0.000 2.313 37 V HA 0.082 4.170 4.120 -0.054 0.000 0.252 37 V C 0.456 176.566 176.094 0.026 0.000 1.112 37 V CA -0.023 62.132 62.300 -0.243 0.000 0.984 37 V CB -0.100 31.564 31.823 -0.264 0.000 1.157 37 V HN 0.412 nan 8.190 nan 0.000 0.493 38 D N 5.490 125.929 120.400 0.065 0.000 2.373 38 D HA 0.433 5.040 4.640 -0.054 0.000 0.227 38 D C -0.036 176.140 176.300 -0.206 0.000 1.091 38 D CA -0.301 53.650 54.000 -0.082 0.000 0.840 38 D CB 2.316 43.109 40.800 -0.012 0.000 1.060 38 D HN 0.374 nan 8.370 nan 0.000 0.502 39 G N 1.031 109.374 108.800 -0.762 0.000 2.816 39 G HA2 0.615 4.542 3.960 -0.054 0.000 0.288 39 G HA3 0.615 4.542 3.960 -0.054 0.000 0.288 39 G C -1.207 173.189 174.900 -0.840 0.000 1.334 39 G CA -0.967 43.562 45.100 -0.952 0.000 0.978 39 G HN 0.472 nan 8.290 nan 0.000 0.493 40 V N 0.078 119.857 119.914 -0.224 0.000 2.686 40 V HA 0.367 4.454 4.120 -0.054 0.000 0.306 40 V C -1.201 175.200 176.094 0.511 0.000 1.065 40 V CA -0.727 61.643 62.300 0.116 0.000 0.894 40 V CB 2.803 34.667 31.823 0.068 0.000 1.004 40 V HN 0.294 nan 8.190 nan 0.000 0.424 41 V N 6.713 126.941 119.914 0.524 0.000 2.417 41 V HA 0.345 4.432 4.120 -0.054 0.000 0.291 41 V C -1.343 174.990 176.094 0.398 0.000 1.024 41 V CA -0.882 61.701 62.300 0.472 0.000 0.861 41 V CB 1.846 33.880 31.823 0.352 0.000 0.985 41 V HN 0.415 nan 8.190 nan 0.000 0.436 42 L N 8.831 130.291 121.223 0.396 0.000 2.259 42 L HA 0.430 4.737 4.340 -0.054 0.000 0.288 42 L C -0.448 176.531 176.870 0.181 0.000 1.051 42 L CA -0.112 54.920 54.840 0.320 0.000 0.824 42 L CB 0.969 43.256 42.059 0.379 0.000 1.206 42 L HN 0.469 nan 8.230 nan 0.000 0.429 52 R N 2.109 122.631 120.500 0.036 0.000 2.738 52 R HA 0.292 4.600 4.340 -0.054 0.000 0.268 52 R C -0.036 176.194 176.300 -0.116 0.000 1.062 52 R CA -0.242 55.797 56.100 -0.101 0.000 1.158 52 R CB 0.528 30.593 30.300 -0.392 0.000 1.046 52 R HN 0.431 nan 8.270 nan 0.000 0.493 53 V N 2.893 122.700 119.914 -0.179 0.000 2.357 53 V HA 0.239 4.326 4.120 -0.054 0.000 0.284 53 V C -0.998 174.860 176.094 -0.392 0.000 1.018 53 V CA -0.434 61.735 62.300 -0.219 0.000 0.841 53 V CB 0.708 32.457 31.823 -0.123 0.000 0.991 53 V HN 0.446 nan 8.190 nan 0.000 0.437 54 Y N 5.527 125.514 120.300 -0.521 0.000 2.457 54 Y HA 0.596 5.113 4.550 -0.054 0.000 0.333 54 Y C -0.092 175.417 175.900 -0.650 0.000 1.119 54 Y CA -0.799 56.919 58.100 -0.638 0.000 1.143 54 Y CB 1.874 39.763 38.460 -0.952 0.000 1.230 54 Y HN 0.244 nan 8.280 nan 0.000 0.469 55 V N 2.932 122.764 119.914 -0.136 0.000 2.577 55 V HA 0.353 4.440 4.120 -0.054 0.000 0.303 55 V C -0.906 175.332 176.094 0.241 0.000 1.042 55 V CA -0.560 61.697 62.300 -0.072 0.000 0.872 55 V CB 2.385 34.013 31.823 -0.324 0.000 0.998 55 V HN 0.694 nan 8.190 nan 0.000 0.423 56 T N 5.277 119.960 114.554 0.215 0.000 2.893 56 T HA 0.573 4.890 4.350 -0.054 0.000 0.291 56 T C -1.841 172.713 174.700 -0.242 0.000 1.028 56 T CA -0.768 61.399 62.100 0.111 0.000 0.995 56 T CB 1.309 70.281 68.868 0.172 0.000 1.051 56 T HN 0.136 nan 8.240 nan 0.000 0.470 57 L N 5.552 126.435 121.223 -0.566 0.000 2.325 57 L HA 0.531 4.839 4.340 -0.054 0.000 0.281 57 L C -1.543 175.211 176.870 -0.193 0.000 1.004 57 L CA 0.080 54.579 54.840 -0.568 0.000 0.823 57 L CB 1.449 42.881 42.059 -1.044 0.000 1.236 57 L HN 0.663 nan 8.230 nan 0.000 0.415 58 T N 5.232 119.735 114.554 -0.084 0.000 2.824 58 T HA 0.375 4.693 4.350 -0.054 0.000 0.282 58 T C -1.555 173.112 174.700 -0.055 0.000 0.993 58 T CA -0.426 61.643 62.100 -0.051 0.000 0.967 58 T CB 1.128 69.940 68.868 -0.093 0.000 0.960 58 T HN 0.442 nan 8.240 nan 0.000 0.441 59 C N 3.960 123.220 119.300 -0.067 0.000 2.322 59 C HA 0.857 5.284 4.460 -0.054 0.000 0.324 59 C C -0.581 174.301 174.990 -0.181 0.000 1.284 59 C CA -0.010 58.801 59.018 -0.346 0.000 1.606 59 C CB -0.768 26.635 27.740 -0.561 0.000 2.251 59 C HN 0.895 nan 8.230 nan 0.000 0.502 60 A N 5.080 127.796 122.820 -0.174 0.000 2.475 60 A HA 0.753 5.040 4.320 -0.054 0.000 0.301 60 A C -1.192 176.413 177.584 0.034 0.000 1.059 60 A CA -0.460 51.543 52.037 -0.056 0.000 0.710 60 A CB 0.931 19.883 19.000 -0.080 0.000 1.288 60 A HN 1.036 nan 8.150 nan 0.000 0.408 61 F N 1.871 121.801 119.950 -0.033 0.000 2.394 61 F HA 0.699 5.193 4.527 -0.055 0.000 0.340 61 F C 0.455 176.284 175.800 0.049 0.000 1.105 61 F CA -0.008 58.019 58.000 0.046 0.000 1.124 61 F CB 0.876 39.958 39.000 0.137 0.000 1.145 61 F HN 0.595 nan 8.300 nan 0.000 0.505 62 R N 5.142 125.271 120.500 -0.619 0.000 2.686 62 R HA 0.341 4.648 4.340 -0.054 0.000 0.283 62 R C -2.082 173.901 176.300 -0.529 0.000 0.978 62 R CA -1.051 54.801 56.100 -0.413 0.000 0.897 62 R CB 2.344 32.494 30.300 -0.250 0.000 1.192 62 R HN 0.748 nan 8.270 nan 0.000 0.457 63 Y N 0.955 121.096 120.300 -0.265 0.000 2.361 63 Y HA 0.493 5.010 4.550 -0.055 0.000 0.337 63 Y C 0.237 176.119 175.900 -0.031 0.000 0.965 63 Y CA 0.522 58.563 58.100 -0.100 0.000 1.091 63 Y CB 1.930 40.497 38.460 0.178 0.000 1.182 63 Y HN 0.917 nan 8.280 nan 0.000 0.450 73 L N 2.137 123.343 121.223 -0.027 0.000 2.436 73 L HA 0.528 4.835 4.340 -0.054 0.000 0.265 73 L C 1.545 178.415 176.870 0.001 0.000 1.168 73 L CA 1.096 55.919 54.840 -0.029 0.000 0.815 73 L CB 1.396 43.417 42.059 -0.063 0.000 1.109 73 L HN 0.713 nan 8.230 nan 0.000 0.462 74 T N -0.504 114.067 114.554 0.029 0.000 3.073 74 T HA 0.142 4.459 4.350 -0.054 0.000 0.264 74 T C -0.230 174.423 174.700 -0.079 0.000 0.893 74 T CA -0.308 61.823 62.100 0.052 0.000 0.863 74 T CB 0.630 69.614 68.868 0.193 0.000 1.247 74 T HN 0.170 nan 8.240 nan 0.000 0.546 75 F N 2.221 121.984 119.950 -0.311 0.000 2.615 75 F HA 0.573 5.067 4.527 -0.054 0.000 0.312 75 F C -1.976 173.702 175.800 -0.203 0.000 1.119 75 F CA -0.860 56.851 58.000 -0.483 0.000 0.979 75 F CB 1.919 40.167 39.000 -1.254 0.000 1.266 75 F HN -0.089 nan 8.300 nan 0.000 0.444 76 R N 5.401 125.324 120.500 -0.961 0.000 2.621 76 R HA 0.477 4.784 4.340 -0.054 0.000 0.284 76 R C -2.005 173.801 176.300 -0.823 0.000 0.998 76 R CA -0.861 54.844 56.100 -0.657 0.000 0.895 76 R CB 2.021 32.113 30.300 -0.347 0.000 1.195 76 R HN 0.799 nan 8.270 nan 0.000 0.450 77 K N 3.503 123.684 120.400 -0.365 0.000 2.450 77 K HA 0.219 4.506 4.320 -0.054 0.000 0.257 77 K C -1.232 175.338 176.600 -0.050 0.000 0.953 77 K CA -0.743 55.442 56.287 -0.170 0.000 0.844 77 K CB 1.233 33.781 32.500 0.081 0.000 1.103 77 K HN 0.553 nan 8.250 nan 0.000 0.429 78 D N 4.944 125.298 120.400 -0.077 0.000 2.390 78 D HA 0.064 4.671 4.640 -0.054 0.000 0.249 78 D C 0.981 177.278 176.300 -0.004 0.000 1.144 78 D CA 0.092 54.061 54.000 -0.051 0.000 0.880 78 D CB 1.268 42.022 40.800 -0.076 0.000 1.182 78 D HN 0.516 nan 8.370 nan 0.000 0.451 79 L N 1.459 122.694 121.223 0.020 0.000 2.575 79 L HA 0.296 4.603 4.340 -0.054 0.000 0.228 79 L C 0.214 177.184 176.870 0.166 0.000 1.075 79 L CA -0.028 54.854 54.840 0.070 0.000 0.867 79 L CB 0.372 42.465 42.059 0.058 0.000 1.097 79 L HN 0.282 nan 8.230 nan 0.000 0.485 80 F N 0.450 120.365 119.950 -0.058 0.000 2.660 80 F HA 0.536 5.031 4.527 -0.054 0.000 0.320 80 F C -2.021 173.744 175.800 -0.057 0.000 1.099 80 F CA -1.057 56.922 58.000 -0.035 0.000 1.061 80 F CB 1.164 40.160 39.000 -0.006 0.000 1.300 80 F HN -0.288 nan 8.300 nan 0.000 0.479 81 V N 5.704 125.150 119.914 -0.781 0.000 2.789 81 V HA 0.873 4.961 4.120 -0.054 0.000 0.311 81 V C -1.218 174.388 176.094 -0.813 0.000 1.073 81 V CA -1.145 60.794 62.300 -0.602 0.000 0.921 81 V CB 2.162 33.803 31.823 -0.305 0.000 1.009 81 V HN 0.800 nan 8.190 nan 0.000 0.426 82 A N 4.855 127.387 122.820 -0.480 0.000 2.398 82 A HA 0.697 4.984 4.320 -0.054 0.000 0.301 82 A C -1.281 176.348 177.584 0.074 0.000 1.041 82 A CA -0.777 51.155 52.037 -0.175 0.000 0.711 82 A CB 1.360 20.416 19.000 0.092 0.000 1.240 82 A HN 0.668 nan 8.150 nan 0.000 0.420 83 N N 1.714 120.505 118.700 0.153 0.000 2.362 83 N HA 0.558 5.265 4.740 -0.054 0.000 0.298 83 N C -1.381 174.301 175.510 0.286 0.000 1.048 83 N CA -0.274 52.915 53.050 0.231 0.000 0.858 83 N CB 2.457 41.020 38.487 0.127 0.000 1.218 83 N HN 0.567 nan 8.380 nan 0.000 0.488 84 V N 1.431 121.527 119.914 0.303 0.000 2.588 84 V HA 0.182 4.269 4.120 -0.054 0.000 0.304 84 V C -0.261 175.914 176.094 0.136 0.000 1.042 84 V CA -0.538 61.859 62.300 0.162 0.000 0.877 84 V CB 2.534 34.359 31.823 0.004 0.000 0.996 84 V HN 0.286 nan 8.190 nan 0.000 0.425 85 Q N 3.176 123.001 119.800 0.041 0.000 2.314 85 Q HA 0.185 4.492 4.340 -0.054 0.000 0.257 85 Q C 0.161 176.078 176.000 -0.138 0.000 0.975 85 Q CA -0.050 55.628 55.803 -0.208 0.000 0.933 85 Q CB 1.429 29.987 28.738 -0.300 0.000 1.195 85 Q HN 0.672 nan 8.270 nan 0.000 0.426 86 S N 3.823 119.443 115.700 -0.134 0.000 2.483 86 S HA 0.169 4.606 4.470 -0.054 0.000 0.221 86 S C -0.566 174.027 174.600 -0.011 0.000 1.030 86 S CA -0.053 58.155 58.200 0.014 0.000 0.925 86 S CB 0.344 63.603 63.200 0.099 0.000 0.795 86 S HN 0.605 nan 8.310 nan 0.000 0.511 87 F N 2.744 122.487 119.950 -0.344 0.000 2.588 87 F HA 0.540 5.035 4.527 -0.055 0.000 0.314 87 F C -2.891 172.684 175.800 -0.375 0.000 1.134 87 F CA -2.164 55.539 58.000 -0.495 0.000 0.961 87 F CB 1.810 40.358 39.000 -0.752 0.000 1.239 87 F HN -0.108 nan 8.300 nan 0.000 0.448 88 P HA 0.363 nan 4.420 nan 0.000 0.279 88 P C -2.773 174.257 177.300 -0.450 0.000 1.252 88 P CA -1.404 60.971 63.100 -1.207 0.000 0.811 88 P CB 0.633 31.656 31.700 -1.128 0.000 1.035 96 P HA 0.076 nan 4.420 nan 0.000 0.266 96 P C -0.094 177.195 177.300 -0.018 0.000 1.193 96 P CA -0.280 62.812 63.100 -0.012 0.000 0.770 96 P CB 0.480 32.174 31.700 -0.011 0.000 0.836 97 L N 2.441 123.649 121.223 -0.026 0.000 2.456 97 L HA 0.133 4.440 4.340 -0.054 0.000 0.272 97 L C 1.559 178.410 176.870 -0.032 0.000 1.189 97 L CA -0.272 54.547 54.840 -0.036 0.000 0.846 97 L CB -0.160 41.873 42.059 -0.044 0.000 1.111 97 L HN 0.653 nan 8.230 nan 0.000 0.475 98 T N -0.139 114.396 114.554 -0.033 0.000 2.802 98 T HA 0.102 4.420 4.350 -0.054 0.000 0.305 98 T C 1.015 175.696 174.700 -0.031 0.000 1.053 98 T CA -0.795 61.291 62.100 -0.023 0.000 1.058 98 T CB 1.036 69.897 68.868 -0.011 0.000 0.988 98 T HN 0.337 nan 8.240 nan 0.000 0.539 99 R N 0.183 120.666 120.500 -0.028 0.000 2.105 99 R HA -0.110 4.197 4.340 -0.054 0.000 0.239 99 R C 2.058 178.332 176.300 -0.043 0.000 1.135 99 R CA 1.043 57.121 56.100 -0.035 0.000 0.967 99 R CB -0.545 29.735 30.300 -0.034 0.000 0.861 99 R HN 0.637 nan 8.270 nan 0.000 0.442 100 L N 1.290 122.491 121.223 -0.038 0.000 2.012 100 L HA -0.271 4.036 4.340 -0.054 0.000 0.210 100 L C 1.999 178.837 176.870 -0.053 0.000 1.073 100 L CA 1.838 56.652 54.840 -0.043 0.000 0.748 100 L CB -0.433 41.614 42.059 -0.020 0.000 0.891 100 L HN 0.225 nan 8.230 nan 0.000 0.431 101 Q N -0.466 119.301 119.800 -0.055 0.000 1.975 101 Q HA -0.260 4.047 4.340 -0.054 0.000 0.205 101 Q C 2.038 177.994 176.000 -0.073 0.000 0.990 101 Q CA 2.181 57.941 55.803 -0.072 0.000 0.845 101 Q CB -0.444 28.245 28.738 -0.082 0.000 0.913 101 Q HN 0.655 nan 8.270 nan 0.000 0.420 102 E N 0.867 121.027 120.200 -0.066 0.000 2.065 102 E HA -0.238 4.079 4.350 -0.054 0.000 0.201 102 E C 2.128 178.686 176.600 -0.069 0.000 1.016 102 E CA 1.177 57.537 56.400 -0.066 0.000 0.818 102 E CB -0.228 29.439 29.700 -0.055 0.000 0.749 102 E HN 0.228 nan 8.360 nan 0.000 0.453 103 R N 0.306 120.767 120.500 -0.065 0.000 2.096 103 R HA -0.163 4.144 4.340 -0.054 0.000 0.240 103 R C 2.459 178.714 176.300 -0.075 0.000 1.139 103 R CA 1.305 57.364 56.100 -0.068 0.000 0.952 103 R CB -0.324 29.933 30.300 -0.072 0.000 0.854 103 R HN 0.207 nan 8.270 nan 0.000 0.436 104 L N 0.040 121.213 121.223 -0.085 0.000 2.209 104 L HA -0.065 4.242 4.340 -0.054 0.000 0.207 104 L C 2.218 179.022 176.870 -0.110 0.000 1.094 104 L CA 0.616 55.397 54.840 -0.098 0.000 0.790 104 L CB -0.088 41.903 42.059 -0.114 0.000 0.932 104 L HN 0.197 nan 8.230 nan 0.000 0.447 105 I N -0.246 120.262 120.570 -0.104 0.000 2.179 105 I HA -0.341 3.796 4.170 -0.054 0.000 0.242 105 I C 2.468 178.522 176.117 -0.105 0.000 1.088 105 I CA 1.491 62.722 61.300 -0.116 0.000 1.357 105 I CB -0.287 37.639 38.000 -0.124 0.000 1.051 105 I HN 0.215 nan 8.210 nan 0.000 0.409 106 K N 0.766 121.115 120.400 -0.086 0.000 2.026 106 K HA -0.194 4.093 4.320 -0.054 0.000 0.208 106 K C 1.716 178.284 176.600 -0.055 0.000 1.048 106 K CA 1.121 57.366 56.287 -0.070 0.000 0.929 106 K CB -0.052 32.413 32.500 -0.059 0.000 0.713 106 K HN -0.123 nan 8.250 nan 0.000 0.439 107 K N 0.911 121.283 120.400 -0.047 0.000 2.630 107 K HA 0.099 4.386 4.320 -0.054 0.000 0.204 107 K C 0.684 177.282 176.600 -0.003 0.000 1.024 107 K CA 0.402 56.680 56.287 -0.015 0.000 1.157 107 K CB -0.045 32.453 32.500 -0.003 0.000 0.899 107 K HN 0.140 nan 8.250 nan 0.000 0.501 108 L N -3.544 117.656 121.223 -0.039 0.000 2.824 108 L HA 0.290 4.598 4.340 -0.054 0.000 0.284 108 L C 0.751 177.601 176.870 -0.033 0.000 1.031 108 L CA 0.087 54.897 54.840 -0.051 0.000 1.226 108 L CB 0.805 42.785 42.059 -0.132 0.000 2.283 108 L HN 0.334 nan 8.230 nan 0.000 0.569 109 G N 1.235 109.996 108.800 -0.065 0.000 2.302 109 G HA2 -0.056 3.871 3.960 -0.054 0.000 0.264 109 G HA3 -0.056 3.871 3.960 -0.054 0.000 0.264 109 G C -0.670 174.124 174.900 -0.177 0.000 1.335 109 G CA 0.138 45.184 45.100 -0.091 0.000 0.982 109 G HN 0.214 nan 8.290 nan 0.000 0.473 110 E N -1.158 118.857 120.200 -0.308 0.000 2.601 110 E HA 0.270 4.587 4.350 -0.054 0.000 0.219 110 E C 0.771 177.129 176.600 -0.403 0.000 0.964 110 E CA -0.067 56.112 56.400 -0.368 0.000 1.050 110 E CB 0.174 29.680 29.700 -0.324 0.000 1.068 110 E HN 0.523 nan 8.360 nan 0.000 0.496 111 H N 1.116 120.198 119.070 0.021 0.000 2.539 111 H HA 0.328 4.851 4.556 -0.054 0.000 0.267 111 H C 0.403 175.871 175.328 0.233 0.000 0.982 111 H CA 0.463 56.614 56.048 0.172 0.000 1.146 111 H CB 0.213 30.026 29.762 0.084 0.000 1.382 111 H HN 0.213 nan 8.280 nan 0.000 0.577 112 A N 1.429 124.294 122.820 0.075 0.000 2.354 112 A HA 0.386 4.673 4.320 -0.054 0.000 0.281 112 A C -1.043 176.466 177.584 -0.124 0.000 1.174 112 A CA -0.070 52.002 52.037 0.058 0.000 0.828 112 A CB -0.307 18.665 19.000 -0.047 0.000 1.099 112 A HN 0.155 nan 8.150 nan 0.000 0.516 113 Y N 3.121 123.491 120.300 0.117 0.000 2.446 113 Y HA 0.504 5.021 4.550 -0.055 0.000 0.345 113 Y C -2.155 173.809 175.900 0.107 0.000 0.984 113 Y CA -2.637 55.533 58.100 0.117 0.000 1.058 113 Y CB 2.087 40.650 38.460 0.173 0.000 1.220 113 Y HN 0.504 nan 8.280 nan 0.000 0.455 114 P HA 0.254 nan 4.420 nan 0.000 0.278 114 P C -1.165 176.190 177.300 0.092 0.000 1.238 114 P CA -0.104 63.009 63.100 0.022 0.000 0.794 114 P CB 0.818 32.501 31.700 -0.027 0.000 0.955 115 F N -0.224 119.715 119.950 -0.020 0.000 2.588 115 F HA 0.752 5.246 4.527 -0.055 0.000 0.310 115 F C -0.956 174.695 175.800 -0.249 0.000 1.082 115 F CA -0.937 56.962 58.000 -0.168 0.000 0.929 115 F CB 1.768 40.653 39.000 -0.191 0.000 1.254 115 F HN 0.222 nan 8.300 nan 0.000 0.455 116 T N 3.474 117.884 114.554 -0.241 0.000 2.971 116 T HA 0.498 4.815 4.350 -0.054 0.000 0.304 116 T C -1.551 172.922 174.700 -0.378 0.000 1.038 116 T CA -0.171 61.785 62.100 -0.239 0.000 1.007 116 T CB 1.172 69.972 68.868 -0.113 0.000 1.055 116 T HN 0.307 nan 8.240 nan 0.000 0.451 117 F N 1.720 121.767 119.950 0.161 0.000 2.492 117 F HA 0.365 4.860 4.527 -0.054 0.000 0.327 117 F C 0.319 176.164 175.800 0.075 0.000 1.079 117 F CA -1.007 57.079 58.000 0.143 0.000 0.967 117 F CB 1.623 40.724 39.000 0.168 0.000 1.169 117 F HN 0.246 nan 8.300 nan 0.000 0.472 118 E N 2.951 123.317 120.200 0.276 0.000 2.145 118 E HA 0.425 4.742 4.350 -0.054 0.000 0.270 118 E C -1.008 175.655 176.600 0.104 0.000 0.906 118 E CA -0.572 55.919 56.400 0.152 0.000 0.761 118 E CB 2.269 32.042 29.700 0.122 0.000 1.116 118 E HN 0.454 nan 8.360 nan 0.000 0.408 119 I N 5.199 125.761 120.570 -0.013 0.000 2.352 119 I HA 0.138 4.275 4.170 -0.054 0.000 0.290 119 I C -1.953 174.072 176.117 -0.154 0.000 1.036 119 I CA -2.121 59.059 61.300 -0.199 0.000 1.336 119 I CB 0.382 38.261 38.000 -0.203 0.000 1.407 119 I HN 0.200 nan 8.210 nan 0.000 0.497 120 P HA -0.007 nan 4.420 nan 0.000 0.261 120 P C -2.245 175.022 177.300 -0.056 0.000 1.173 120 P CA -0.921 62.123 63.100 -0.093 0.000 0.760 120 P CB 0.031 31.672 31.700 -0.099 0.000 0.783 121 P HA -0.053 nan 4.420 nan 0.000 0.223 121 P C 0.979 178.300 177.300 0.036 0.000 1.151 121 P CA 1.309 64.425 63.100 0.027 0.000 0.787 121 P CB -0.110 31.620 31.700 0.050 0.000 0.788 122 N N -0.842 117.879 118.700 0.035 0.000 2.515 122 N HA 0.020 4.727 4.740 -0.054 0.000 0.185 122 N C 0.332 175.876 175.510 0.056 0.000 1.109 122 N CA -0.162 52.916 53.050 0.046 0.000 0.903 122 N CB -0.187 38.328 38.487 0.046 0.000 0.969 122 N HN 0.176 nan 8.380 nan 0.000 0.450 123 L N 2.550 123.805 121.223 0.053 0.000 2.461 123 L HA 0.152 4.459 4.340 -0.054 0.000 0.272 123 L C -1.816 175.140 176.870 0.143 0.000 1.197 123 L CA -1.585 53.311 54.840 0.093 0.000 0.836 123 L CB 0.005 42.121 42.059 0.095 0.000 1.105 123 L HN -0.087 nan 8.230 nan 0.000 0.477 124 P HA 0.007 nan 4.420 nan 0.000 0.269 124 P C -0.553 176.911 177.300 0.273 0.000 1.215 124 P CA -0.451 62.754 63.100 0.175 0.000 0.780 124 P CB 0.542 32.337 31.700 0.158 0.000 0.898 125 C N 1.168 120.602 119.300 0.223 0.000 2.580 125 C HA 0.158 4.585 4.460 -0.054 0.000 0.371 125 C C 1.238 176.405 174.990 0.295 0.000 1.308 125 C CA -0.008 59.147 59.018 0.228 0.000 2.428 125 C CB -0.297 27.526 27.740 0.140 0.000 2.529 125 C HN 0.558 nan 8.230 nan 0.000 0.657 126 S N 1.105 116.980 115.700 0.291 0.000 2.546 126 S HA 0.323 4.761 4.470 -0.054 0.000 0.290 126 S C -0.424 174.292 174.600 0.193 0.000 1.290 126 S CA 0.204 58.565 58.200 0.269 0.000 1.069 126 S CB -0.054 63.282 63.200 0.225 0.000 0.846 126 S HN 0.622 nan 8.310 nan 0.000 0.495 127 V N 3.709 123.724 119.914 0.169 0.000 2.924 127 V HA 0.444 4.531 4.120 -0.054 0.000 0.300 127 V C -1.515 174.638 176.094 0.098 0.000 1.227 127 V CA -0.557 61.826 62.300 0.139 0.000 0.954 127 V CB 1.972 33.889 31.823 0.157 0.000 1.055 127 V HN 0.726 nan 8.190 nan 0.000 0.429 128 T N 7.742 122.334 114.554 0.064 0.000 2.886 128 T HA 0.435 4.752 4.350 -0.054 0.000 0.292 128 T C -1.620 173.073 174.700 -0.011 0.000 1.012 128 T CA -0.409 61.698 62.100 0.013 0.000 0.982 128 T CB 2.045 70.909 68.868 -0.006 0.000 1.018 128 T HN 0.185 nan 8.240 nan 0.000 0.451 129 L N 3.024 124.219 121.223 -0.046 0.000 2.381 129 L HA 0.624 4.932 4.340 -0.054 0.000 0.274 129 L C -0.476 176.300 176.870 -0.157 0.000 0.988 129 L CA -0.128 54.651 54.840 -0.103 0.000 0.824 129 L CB 1.087 43.088 42.059 -0.098 0.000 1.263 129 L HN 0.769 nan 8.230 nan 0.000 0.410 140 C N -0.511 118.612 119.300 -0.296 0.000 3.306 140 C HA 1.080 5.508 4.460 -0.054 0.000 0.335 140 C C 0.215 175.085 174.990 -0.200 0.000 1.382 140 C CA 0.098 58.928 59.018 -0.313 0.000 1.254 140 C CB 1.175 28.788 27.740 -0.211 0.000 1.555 140 C HN 2.855 nan 8.230 nan 0.000 0.463 141 G N -0.242 108.363 108.800 -0.325 0.000 2.342 141 G HA2 0.550 4.477 3.960 -0.054 0.000 0.297 141 G HA3 0.550 4.477 3.960 -0.054 0.000 0.297 141 G C -2.418 172.427 174.900 -0.091 0.000 1.313 141 G CA -0.748 44.282 45.100 -0.117 0.000 0.830 141 G HN 1.027 nan 8.290 nan 0.000 0.506 142 V N 1.438 121.405 119.914 0.089 0.000 2.417 142 V HA 0.427 4.514 4.120 -0.054 0.000 0.291 142 V C -1.119 175.012 176.094 0.062 0.000 1.024 142 V CA -0.671 61.690 62.300 0.102 0.000 0.861 142 V CB 2.001 33.933 31.823 0.182 0.000 0.985 142 V HN 0.363 nan 8.190 nan 0.000 0.436 143 D N 4.514 124.899 120.400 -0.024 0.000 2.547 143 D HA 0.416 5.023 4.640 -0.054 0.000 0.231 143 D C -1.451 174.788 176.300 -0.101 0.000 1.099 143 D CA -0.374 53.646 54.000 0.033 0.000 0.901 143 D CB 2.701 43.514 40.800 0.023 0.000 1.478 143 D HN 0.151 nan 8.370 nan 0.000 0.471 144 Y N 0.604 120.938 120.300 0.056 0.000 2.331 144 Y HA 0.284 4.801 4.550 -0.055 0.000 0.334 144 Y C 0.130 176.049 175.900 0.031 0.000 0.960 144 Y CA -0.617 57.510 58.100 0.045 0.000 1.130 144 Y CB 1.947 40.440 38.460 0.055 0.000 1.164 144 Y HN 0.201 nan 8.280 nan 0.000 0.458 145 E N 4.019 124.277 120.200 0.097 0.000 2.199 145 E HA 0.499 4.817 4.350 -0.054 0.000 0.265 145 E C -1.538 175.055 176.600 -0.011 0.000 0.882 145 E CA -0.696 55.729 56.400 0.041 0.000 0.759 145 E CB 1.360 31.055 29.700 -0.009 0.000 1.148 145 E HN 0.664 nan 8.360 nan 0.000 0.412 146 V N 4.931 124.835 119.914 -0.018 0.000 2.465 146 V HA 0.246 4.333 4.120 -0.054 0.000 0.279 146 V C -0.341 175.717 176.094 -0.061 0.000 1.045 146 V CA -0.093 62.170 62.300 -0.062 0.000 0.938 146 V CB 1.130 32.955 31.823 0.003 0.000 0.986 146 V HN 0.400 nan 8.190 nan 0.000 0.467 147 K N 5.634 126.014 120.400 -0.033 0.000 2.579 147 K HA 0.682 4.970 4.320 -0.054 0.000 0.250 147 K C -1.211 175.470 176.600 0.135 0.000 0.952 147 K CA -0.439 55.875 56.287 0.045 0.000 0.857 147 K CB 1.614 34.141 32.500 0.045 0.000 1.123 147 K HN 0.616 nan 8.250 nan 0.000 0.433 148 A N 4.727 127.594 122.820 0.078 0.000 2.292 148 A HA 0.758 5.046 4.320 -0.054 0.000 0.319 148 A C -0.974 176.728 177.584 0.197 0.000 1.206 148 A CA -0.651 51.411 52.037 0.042 0.000 0.835 148 A CB -0.054 18.902 19.000 -0.073 0.000 1.164 148 A HN 0.719 nan 8.150 nan 0.000 0.505 149 F N -0.490 119.478 119.950 0.029 0.000 2.643 149 F HA 0.705 5.199 4.527 -0.055 0.000 0.314 149 F C -0.847 175.009 175.800 0.094 0.000 1.096 149 F CA -1.365 56.664 58.000 0.048 0.000 0.953 149 F CB 0.803 39.822 39.000 0.032 0.000 1.345 149 F HN 0.411 nan 8.300 nan 0.000 0.468 150 C N 2.471 121.902 119.300 0.218 0.000 2.303 150 C HA 0.990 5.417 4.460 -0.054 0.000 0.326 150 C C 0.014 175.169 174.990 0.274 0.000 1.285 150 C CA -0.158 58.948 59.018 0.146 0.000 1.675 150 C CB -0.099 27.690 27.740 0.082 0.000 2.289 150 C HN 1.131 nan 8.230 nan 0.000 0.512 151 A N 2.642 125.633 122.820 0.286 0.000 2.586 151 A HA 0.483 4.770 4.320 -0.054 0.000 0.296 151 A C 0.138 177.902 177.584 0.300 0.000 1.040 151 A CA -0.491 51.729 52.037 0.305 0.000 0.701 151 A CB 0.479 19.710 19.000 0.385 0.000 1.277 151 A HN 0.749 nan 8.150 nan 0.000 0.413 152 E N 0.903 121.227 120.200 0.207 0.000 2.001 152 E HA -0.161 4.157 4.350 -0.054 0.000 0.195 152 E C 0.688 177.418 176.600 0.217 0.000 1.002 152 E CA 1.645 58.149 56.400 0.173 0.000 0.819 152 E CB -0.159 29.607 29.700 0.110 0.000 0.769 152 E HN 0.808 nan 8.360 nan 0.000 0.454 153 N N 0.330 119.126 118.700 0.159 0.000 2.491 153 N HA 0.072 4.779 4.740 -0.054 0.000 0.279 153 N C 0.920 176.438 175.510 0.013 0.000 1.236 153 N CA -0.308 52.814 53.050 0.120 0.000 0.982 153 N CB 0.735 39.252 38.487 0.050 0.000 1.194 153 N HN -0.014 nan 8.380 nan 0.000 0.582 154 L N -1.049 120.081 121.223 -0.155 0.000 2.217 154 L HA 0.017 4.324 4.340 -0.054 0.000 0.211 154 L C 0.154 176.929 176.870 -0.159 0.000 1.107 154 L CA 1.104 55.752 54.840 -0.320 0.000 0.783 154 L CB -0.231 41.634 42.059 -0.324 0.000 0.919 154 L HN 0.512 nan 8.230 nan 0.000 0.442 155 E N 0.895 121.037 120.200 -0.097 0.000 1.986 155 E HA 0.253 4.570 4.350 -0.054 0.000 0.264 155 E C -0.405 176.156 176.600 -0.065 0.000 1.023 155 E CA 0.039 56.387 56.400 -0.086 0.000 0.834 155 E CB 0.524 30.186 29.700 -0.064 0.000 1.111 155 E HN 0.103 nan 8.360 nan 0.000 0.417 156 E N 1.606 121.753 120.200 -0.088 0.000 2.429 156 E HA 0.176 4.493 4.350 -0.054 0.000 0.280 156 E C -1.104 175.417 176.600 -0.132 0.000 1.068 156 E CA -0.874 55.487 56.400 -0.065 0.000 0.837 156 E CB 1.198 30.900 29.700 0.004 0.000 1.357 156 E HN 0.103 nan 8.360 nan 0.000 0.455 157 K N 2.730 123.048 120.400 -0.137 0.000 2.315 157 K HA 0.257 4.545 4.320 -0.054 0.000 0.291 157 K C -0.325 175.996 176.600 -0.463 0.000 1.074 157 K CA -0.177 55.945 56.287 -0.275 0.000 0.936 157 K CB 0.015 32.367 32.500 -0.247 0.000 1.049 157 K HN 0.342 nan 8.250 nan 0.000 0.471 158 I N 4.811 125.125 120.570 -0.428 0.000 2.471 158 I HA -0.005 4.132 4.170 -0.054 0.000 0.286 158 I C -0.122 175.728 176.117 -0.446 0.000 1.079 158 I CA -0.235 60.827 61.300 -0.397 0.000 1.398 158 I CB 0.392 38.143 38.000 -0.414 0.000 1.403 158 I HN 0.545 nan 8.210 nan 0.000 0.530 159 H N 5.623 124.674 119.070 -0.031 0.000 2.623 159 H HA 0.206 4.730 4.556 -0.054 0.000 0.299 159 H C -0.221 175.098 175.328 -0.015 0.000 1.052 159 H CA -0.787 55.248 56.048 -0.021 0.000 1.231 159 H CB 0.536 30.296 29.762 -0.003 0.000 1.389 159 H HN 0.358 nan 8.280 nan 0.000 0.469 160 K N 3.245 123.672 120.400 0.045 0.000 3.006 160 K HA -0.148 4.139 4.320 -0.054 0.000 0.243 160 K C 0.965 177.593 176.600 0.045 0.000 0.945 160 K CA 0.505 56.807 56.287 0.025 0.000 1.101 160 K CB 0.159 32.658 32.500 -0.003 0.000 1.096 160 K HN 0.641 nan 8.250 nan 0.000 0.281 161 R N 0.705 121.245 120.500 0.068 0.000 3.246 161 R HA -0.053 4.255 4.340 -0.054 0.000 0.144 161 R C 0.264 176.590 176.300 0.044 0.000 0.772 161 R CA 0.289 56.418 56.100 0.048 0.000 1.364 161 R CB 0.240 30.567 30.300 0.045 0.000 1.665 161 R HN 0.321 nan 8.270 nan 0.000 0.520 162 N N 1.023 119.765 118.700 0.070 0.000 2.328 162 N HA 0.068 4.775 4.740 -0.054 0.000 0.247 162 N C -1.085 174.480 175.510 0.092 0.000 1.165 162 N CA -0.131 52.957 53.050 0.064 0.000 0.873 162 N CB 0.967 39.489 38.487 0.058 0.000 1.125 162 N HN 0.198 nan 8.380 nan 0.000 0.513 163 S N -0.664 115.091 115.700 0.091 0.000 2.648 163 S HA 0.724 5.162 4.470 -0.054 0.000 0.305 163 S C -0.558 174.075 174.600 0.055 0.000 1.094 163 S CA -0.861 57.407 58.200 0.112 0.000 0.983 163 S CB 2.552 65.836 63.200 0.140 0.000 1.101 163 S HN 0.173 nan 8.310 nan 0.000 0.514 164 V N 0.566 120.509 119.914 0.048 0.000 2.760 164 V HA 0.598 4.685 4.120 -0.054 0.000 0.309 164 V C -1.536 174.542 176.094 -0.027 0.000 1.077 164 V CA -1.060 61.237 62.300 -0.005 0.000 0.910 164 V CB 1.609 33.416 31.823 -0.026 0.000 1.008 164 V HN 0.792 nan 8.190 nan 0.000 0.424 165 R N 7.284 127.748 120.500 -0.060 0.000 2.561 165 R HA 0.645 4.953 4.340 -0.054 0.000 0.297 165 R C -1.726 174.489 176.300 -0.142 0.000 0.969 165 R CA -0.856 55.198 56.100 -0.076 0.000 0.879 165 R CB 2.220 32.490 30.300 -0.049 0.000 1.178 165 R HN 0.494 nan 8.270 nan 0.000 0.445 166 L N 4.018 125.124 121.223 -0.196 0.000 2.409 166 L HA 0.522 4.829 4.340 -0.054 0.000 0.272 166 L C -0.433 176.372 176.870 -0.108 0.000 0.980 166 L CA -0.969 53.642 54.840 -0.380 0.000 0.826 166 L CB 2.548 44.125 42.059 -0.804 0.000 1.268 166 L HN 0.447 nan 8.230 nan 0.000 0.407 167 V N 5.397 125.355 119.914 0.073 0.000 2.353 167 V HA 0.275 4.362 4.120 -0.054 0.000 0.264 167 V C 0.086 176.397 176.094 0.362 0.000 1.049 167 V CA -0.171 62.246 62.300 0.196 0.000 0.896 167 V CB 0.900 32.831 31.823 0.180 0.000 1.025 167 V HN 0.544 nan 8.190 nan 0.000 0.475 168 I N 4.145 124.920 120.570 0.341 0.000 2.934 168 I HA 0.569 4.706 4.170 -0.054 0.000 0.315 168 I C -0.370 175.911 176.117 0.273 0.000 0.997 168 I CA -0.817 60.723 61.300 0.400 0.000 1.184 168 I CB 1.163 39.445 38.000 0.470 0.000 1.400 168 I HN 0.416 nan 8.210 nan 0.000 0.549 169 R N 2.063 122.685 120.500 0.203 0.000 2.637 169 R HA 0.441 4.749 4.340 -0.054 0.000 0.291 169 R C -1.010 175.270 176.300 -0.033 0.000 0.963 169 R CA -1.035 55.117 56.100 0.087 0.000 0.901 169 R CB 2.215 32.546 30.300 0.051 0.000 1.160 169 R HN 0.581 nan 8.270 nan 0.000 0.457 170 K N 3.985 124.232 120.400 -0.255 0.000 2.234 170 K HA 0.329 4.616 4.320 -0.054 0.000 0.277 170 K C -0.545 175.998 176.600 -0.096 0.000 1.038 170 K CA -0.528 55.607 56.287 -0.253 0.000 0.888 170 K CB 0.758 32.944 32.500 -0.524 0.000 1.091 170 K HN 0.612 nan 8.250 nan 0.000 0.467 171 V N 1.124 120.968 119.914 -0.116 0.000 2.715 171 V HA 0.435 4.522 4.120 -0.054 0.000 0.310 171 V C -1.170 174.899 176.094 -0.042 0.000 1.054 171 V CA -1.174 61.058 62.300 -0.113 0.000 0.928 171 V CB 1.990 33.559 31.823 -0.424 0.000 1.007 171 V HN 0.497 nan 8.190 nan 0.000 0.437 172 Q N 3.587 123.432 119.800 0.076 0.000 2.303 172 Q HA 0.328 4.635 4.340 -0.054 0.000 0.257 172 Q C -1.624 174.482 176.000 0.176 0.000 0.941 172 Q CA -0.332 55.529 55.803 0.097 0.000 0.931 172 Q CB 1.048 29.845 28.738 0.099 0.000 1.215 172 Q HN 0.649 nan 8.270 nan 0.000 0.437 173 Y N 2.935 123.231 120.300 -0.006 0.000 2.376 173 Y HA 0.721 5.238 4.550 -0.054 0.000 0.325 173 Y C -1.132 174.814 175.900 0.078 0.000 1.199 173 Y CA -0.464 57.662 58.100 0.043 0.000 1.206 173 Y CB 1.273 39.670 38.460 -0.104 0.000 1.229 173 Y HN 0.723 nan 8.280 nan 0.000 0.480 174 A N 6.445 128.834 122.820 -0.719 0.000 2.574 174 A HA 0.650 4.938 4.320 -0.054 0.000 0.297 174 A C -3.057 173.974 177.584 -0.922 0.000 1.062 174 A CA -1.761 49.861 52.037 -0.691 0.000 0.686 174 A CB 1.377 20.224 19.000 -0.254 0.000 1.285 174 A HN 0.521 nan 8.150 nan 0.000 0.403 175 P HA 0.269 nan 4.420 nan 0.000 0.274 175 P C -0.461 176.793 177.300 -0.076 0.000 1.237 175 P CA -0.069 62.937 63.100 -0.157 0.000 0.793 175 P CB 0.535 32.263 31.700 0.048 0.000 0.977 176 E N 0.802 121.015 120.200 0.022 0.000 2.418 176 E HA 0.065 4.382 4.350 -0.054 0.000 0.261 176 E C 0.146 176.724 176.600 -0.038 0.000 1.070 176 E CA 0.083 56.460 56.400 -0.038 0.000 0.931 176 E CB 0.307 30.005 29.700 -0.003 0.000 0.954 176 E HN 0.275 nan 8.360 nan 0.000 0.439 177 R N 2.771 123.234 120.500 -0.062 0.000 2.368 177 R HA 0.279 4.586 4.340 -0.054 0.000 0.302 177 R C -1.995 174.287 176.300 -0.030 0.000 1.002 177 R CA -1.785 54.290 56.100 -0.042 0.000 0.929 177 R CB 0.239 30.512 30.300 -0.045 0.000 1.073 177 R HN 0.421 nan 8.270 nan 0.000 0.464 178 P HA 0.150 nan 4.420 nan 0.000 0.269 178 P C 0.407 177.699 177.300 -0.012 0.000 1.215 178 P CA 0.168 63.262 63.100 -0.010 0.000 0.780 178 P CB 0.774 32.473 31.700 -0.002 0.000 0.898 179 G N 1.821 110.615 108.800 -0.010 0.000 2.512 179 G HA2 -0.084 3.843 3.960 -0.054 0.000 0.210 179 G HA3 -0.084 3.843 3.960 -0.054 0.000 0.210 179 G C -2.777 172.118 174.900 -0.008 0.000 1.295 179 G CA -0.537 44.559 45.100 -0.006 0.000 0.934 179 G HN 0.693 nan 8.290 nan 0.000 0.554 180 P HA 0.449 nan 4.420 nan 0.000 0.271 180 P C -0.093 177.205 177.300 -0.004 0.000 1.216 180 P CA 0.054 63.154 63.100 -0.001 0.000 0.776 180 P CB 0.924 32.627 31.700 0.005 0.000 0.881 181 Q N 2.425 122.223 119.800 -0.003 0.000 2.272 181 Q HA 0.376 4.683 4.340 -0.054 0.000 0.192 181 Q C -2.038 173.970 176.000 0.014 0.000 1.059 181 Q CA -1.289 54.513 55.803 -0.001 0.000 1.084 181 Q CB -0.938 27.799 28.738 -0.002 0.000 1.139 181 Q HN 0.359 nan 8.270 nan 0.000 0.593 182 P HA 0.253 nan 4.420 nan 0.000 0.275 182 P C -1.128 176.191 177.300 0.032 0.000 1.227 182 P CA 0.080 63.207 63.100 0.045 0.000 0.781 182 P CB 0.688 32.439 31.700 0.086 0.000 0.906 183 T N 1.187 115.757 114.554 0.028 0.000 3.041 183 T HA 0.633 4.950 4.350 -0.054 0.000 0.321 183 T C -1.964 172.747 174.700 0.019 0.000 1.184 183 T CA -0.569 61.541 62.100 0.017 0.000 1.050 183 T CB 0.424 69.302 68.868 0.016 0.000 1.159 183 T HN 0.278 nan 8.240 nan 0.000 0.469 184 A N 4.022 126.849 122.820 0.011 0.000 2.549 184 A HA 0.748 5.035 4.320 -0.054 0.000 0.297 184 A C -1.696 175.887 177.584 -0.003 0.000 1.061 184 A CA -0.679 51.364 52.037 0.010 0.000 0.690 184 A CB 1.828 20.835 19.000 0.011 0.000 1.287 184 A HN 0.769 nan 8.150 nan 0.000 0.402 185 E N 1.124 121.328 120.200 0.007 0.000 2.412 185 E HA 0.711 5.029 4.350 -0.054 0.000 0.279 185 E C -1.365 175.241 176.600 0.010 0.000 0.984 185 E CA -0.704 55.683 56.400 -0.022 0.000 0.788 185 E CB 2.099 31.821 29.700 0.037 0.000 1.277 185 E HN 0.689 nan 8.360 nan 0.000 0.455 186 T N 0.886 115.420 114.554 -0.033 0.000 2.883 186 T HA 0.401 4.718 4.350 -0.054 0.000 0.301 186 T C -1.466 173.299 174.700 0.107 0.000 1.158 186 T CA -0.727 61.391 62.100 0.030 0.000 1.007 186 T CB 1.428 70.294 68.868 -0.004 0.000 1.186 186 T HN 0.517 nan 8.240 nan 0.000 0.499 187 T N 3.223 117.838 114.554 0.102 0.000 2.928 187 T HA 0.346 4.663 4.350 -0.054 0.000 0.296 187 T C -1.462 173.218 174.700 -0.033 0.000 1.000 187 T CA -0.711 61.450 62.100 0.101 0.000 0.989 187 T CB 1.405 70.337 68.868 0.107 0.000 1.005 187 T HN -0.003 nan 8.240 nan 0.000 0.442 188 R N 3.091 123.523 120.500 -0.114 0.000 2.494 188 R HA 0.353 4.660 4.340 -0.054 0.000 0.305 188 R C -1.415 174.654 176.300 -0.386 0.000 0.959 188 R CA -0.359 55.551 56.100 -0.317 0.000 0.864 188 R CB 1.093 31.076 30.300 -0.529 0.000 1.159 188 R HN 0.500 nan 8.270 nan 0.000 0.446 189 Q N 3.448 123.037 119.800 -0.351 0.000 2.316 189 Q HA 0.399 4.707 4.340 -0.054 0.000 0.264 189 Q C -0.970 174.834 176.000 -0.327 0.000 0.987 189 Q CA -0.597 55.048 55.803 -0.263 0.000 0.852 189 Q CB 1.661 30.339 28.738 -0.099 0.000 1.287 189 Q HN 0.445 nan 8.270 nan 0.000 0.448 190 F N 0.851 120.808 119.950 0.013 0.000 2.380 190 F HA 0.276 4.768 4.527 -0.059 0.000 0.321 190 F C 0.336 176.141 175.800 0.007 0.000 1.103 190 F CA -1.024 56.981 58.000 0.009 0.000 1.067 190 F CB 0.416 39.421 39.000 0.008 0.000 1.265 190 F HN 0.347 nan 8.300 nan 0.000 0.517 191 L N 2.766 124.121 121.223 0.220 0.000 2.573 191 L HA -0.106 4.201 4.340 -0.054 0.000 0.290 191 L C 0.643 177.572 176.870 0.098 0.000 1.247 191 L CA 0.366 55.276 54.840 0.118 0.000 0.876 191 L CB -0.202 41.915 42.059 0.097 0.000 1.123 191 L HN 0.675 nan 8.230 nan 0.000 0.505 192 M N 0.937 120.575 119.600 0.062 0.000 2.891 192 M HA -0.241 4.206 4.480 -0.054 0.000 0.178 192 M C 0.286 176.618 176.300 0.054 0.000 0.649 192 M CA 1.385 56.715 55.300 0.049 0.000 0.675 192 M CB -2.526 30.100 32.600 0.043 0.000 2.440 192 M HN 0.731 nan 8.290 nan 0.000 0.288 193 S N -0.563 115.181 115.700 0.073 0.000 2.638 193 S HA 0.621 5.059 4.470 -0.054 0.000 0.302 193 S C 0.303 174.934 174.600 0.051 0.000 1.096 193 S CA -0.484 57.759 58.200 0.071 0.000 0.953 193 S CB 1.632 64.897 63.200 0.109 0.000 1.107 193 S HN 0.258 nan 8.310 nan 0.000 0.503 194 D N 0.886 121.310 120.400 0.041 0.000 2.500 194 D HA 0.187 4.795 4.640 -0.054 0.000 0.217 194 D C -0.610 175.705 176.300 0.025 0.000 1.159 194 D CA 0.029 54.043 54.000 0.023 0.000 0.828 194 D CB 0.508 41.316 40.800 0.013 0.000 1.039 194 D HN 0.408 nan 8.370 nan 0.000 0.512 195 K N 2.786 123.213 120.400 0.046 0.000 2.368 195 K HA 0.193 4.480 4.320 -0.054 0.000 0.282 195 K C -2.380 174.256 176.600 0.060 0.000 1.035 195 K CA -1.083 55.236 56.287 0.053 0.000 0.973 195 K CB 0.670 33.211 32.500 0.069 0.000 0.957 195 K HN -0.018 nan 8.250 nan 0.000 0.474 196 P HA 0.089 nan 4.420 nan 0.000 0.284 196 P C -1.150 176.203 177.300 0.090 0.000 1.253 196 P CA -0.665 62.456 63.100 0.035 0.000 0.800 196 P CB 0.874 32.585 31.700 0.018 0.000 0.961 197 L N 4.301 125.578 121.223 0.089 0.000 2.265 197 L HA 0.425 4.733 4.340 -0.054 0.000 0.289 197 L C -0.599 176.355 176.870 0.140 0.000 1.033 197 L CA -0.436 54.490 54.840 0.144 0.000 0.814 197 L CB 0.091 42.286 42.059 0.226 0.000 1.203 197 L HN 0.402 nan 8.230 nan 0.000 0.423 198 H N 4.578 123.680 119.070 0.054 0.000 2.476 198 H HA 0.644 5.168 4.556 -0.052 0.000 0.328 198 H C -1.492 173.880 175.328 0.073 0.000 1.073 198 H CA -0.550 55.527 56.048 0.048 0.000 1.229 198 H CB 1.506 31.296 29.762 0.047 0.000 1.432 198 H HN 0.653 nan 8.280 nan 0.000 0.477 199 L N 4.732 125.749 121.223 -0.344 0.000 2.356 199 L HA 0.465 4.772 4.340 -0.054 0.000 0.277 199 L C -1.139 175.500 176.870 -0.384 0.000 0.996 199 L CA -0.246 54.446 54.840 -0.247 0.000 0.822 199 L CB 1.524 43.533 42.059 -0.083 0.000 1.256 199 L HN 0.790 nan 8.230 nan 0.000 0.413 200 E N 4.170 124.231 120.200 -0.233 0.000 2.266 200 E HA 0.860 5.178 4.350 -0.054 0.000 0.268 200 E C -1.300 175.255 176.600 -0.075 0.000 0.879 200 E CA -1.113 55.207 56.400 -0.134 0.000 0.762 200 E CB 2.168 31.834 29.700 -0.057 0.000 1.199 200 E HN 0.754 nan 8.360 nan 0.000 0.422 201 A N 1.438 124.216 122.820 -0.069 0.000 2.515 201 A HA 0.779 5.066 4.320 -0.054 0.000 0.298 201 A C -0.873 176.675 177.584 -0.059 0.000 1.059 201 A CA -0.644 51.352 52.037 -0.067 0.000 0.698 201 A CB 1.773 20.761 19.000 -0.021 0.000 1.289 201 A HN 0.617 nan 8.150 nan 0.000 0.404 202 S N 0.453 116.113 115.700 -0.066 0.000 2.651 202 S HA 0.846 5.284 4.470 -0.054 0.000 0.279 202 S C -0.986 173.610 174.600 -0.007 0.000 1.148 202 S CA -0.762 57.421 58.200 -0.027 0.000 0.837 202 S CB 0.910 64.089 63.200 -0.036 0.000 1.138 202 S HN 0.750 nan 8.310 nan 0.000 0.478 203 L N 1.391 122.629 121.223 0.026 0.000 2.334 203 L HA 0.471 4.778 4.340 -0.054 0.000 0.270 203 L C 0.977 177.885 176.870 0.063 0.000 1.018 203 L CA -0.897 53.976 54.840 0.055 0.000 0.811 203 L CB 1.253 43.377 42.059 0.108 0.000 1.271 203 L HN 0.982 nan 8.230 nan 0.000 0.443 204 D N 0.100 120.556 120.400 0.094 0.000 2.312 204 D HA -0.061 4.546 4.640 -0.054 0.000 0.211 204 D C 0.052 176.341 176.300 -0.019 0.000 0.964 204 D CA 0.924 54.952 54.000 0.046 0.000 0.877 204 D CB 0.403 41.234 40.800 0.052 0.000 0.924 204 D HN 0.440 nan 8.370 nan 0.000 0.515 205 K N -0.836 119.536 120.400 -0.047 0.000 2.533 205 K HA 0.319 4.607 4.320 -0.054 0.000 0.272 205 K C 0.152 176.615 176.600 -0.230 0.000 0.985 205 K CA -0.685 55.408 56.287 -0.324 0.000 0.876 205 K CB 2.026 34.024 32.500 -0.836 0.000 1.452 205 K HN -0.242 nan 8.250 nan 0.000 0.439 206 E N 0.462 120.534 120.200 -0.214 0.000 2.216 206 E HA 0.095 4.412 4.350 -0.054 0.000 0.192 206 E C 0.143 176.669 176.600 -0.123 0.000 0.973 206 E CA 0.578 56.929 56.400 -0.081 0.000 0.851 206 E CB 0.394 30.065 29.700 -0.049 0.000 0.804 206 E HN 0.256 nan 8.360 nan 0.000 0.477 207 I N 1.449 121.800 120.570 -0.364 0.000 2.382 207 I HA 0.282 4.419 4.170 -0.054 0.000 0.286 207 I C -0.807 174.843 176.117 -0.778 0.000 1.002 207 I CA -0.700 60.346 61.300 -0.423 0.000 1.135 207 I CB 0.204 37.981 38.000 -0.373 0.000 1.288 207 I HN -0.068 nan 8.210 nan 0.000 0.448 208 Y N 5.320 125.375 120.300 -0.408 0.000 2.446 208 Y HA 0.531 5.048 4.550 -0.054 0.000 0.338 208 Y C -0.314 175.197 175.900 -0.648 0.000 1.055 208 Y CA -0.583 57.247 58.100 -0.451 0.000 1.101 208 Y CB 1.834 40.131 38.460 -0.271 0.000 1.221 208 Y HN 0.349 nan 8.280 nan 0.000 0.460 209 Y N 0.377 120.701 120.300 0.039 0.000 2.496 209 Y HA 0.329 4.846 4.550 -0.054 0.000 0.331 209 Y C 0.216 176.072 175.900 -0.073 0.000 1.140 209 Y CA -1.213 56.838 58.100 -0.082 0.000 1.166 209 Y CB 0.725 39.162 38.460 -0.038 0.000 1.249 209 Y HN 0.483 nan 8.280 nan 0.000 0.479 210 H N 0.931 120.081 119.070 0.132 0.000 3.064 210 H HA 0.077 4.600 4.556 -0.055 0.000 0.329 210 H C 1.206 176.574 175.328 0.066 0.000 1.020 210 H CA 1.286 57.368 56.048 0.057 0.000 1.402 210 H CB 0.238 30.018 29.762 0.030 0.000 1.379 210 H HN 0.958 nan 8.280 nan 0.000 0.594 211 G N 2.715 111.610 108.800 0.159 0.000 2.225 211 G HA2 -0.286 3.642 3.960 -0.054 0.000 0.254 211 G HA3 -0.286 3.642 3.960 -0.054 0.000 0.254 211 G C 0.436 175.342 174.900 0.011 0.000 0.988 211 G CA 0.349 45.535 45.100 0.145 0.000 0.625 211 G HN 0.643 nan 8.290 nan 0.000 0.527 212 E N 2.317 122.527 120.200 0.018 0.000 2.259 212 E HA 0.410 4.727 4.350 -0.054 0.000 0.281 212 E C -1.976 174.574 176.600 -0.084 0.000 1.037 212 E CA -1.895 54.528 56.400 0.037 0.000 0.854 212 E CB 1.180 30.980 29.700 0.166 0.000 1.051 212 E HN 0.229 nan 8.360 nan 0.000 0.409 213 P HA 0.112 nan 4.420 nan 0.000 0.275 213 P C -0.575 176.615 177.300 -0.185 0.000 1.228 213 P CA 0.230 63.237 63.100 -0.154 0.000 0.786 213 P CB 0.709 32.366 31.700 -0.071 0.000 0.927 214 I N 1.409 121.752 120.570 -0.377 0.000 2.339 214 I HA 0.181 4.318 4.170 -0.054 0.000 0.290 214 I C 0.373 176.352 176.117 -0.231 0.000 0.994 214 I CA -0.331 60.641 61.300 -0.547 0.000 1.191 214 I CB 1.282 38.676 38.000 -1.010 0.000 1.343 214 I HN 0.167 nan 8.210 nan 0.000 0.458 215 S N 6.864 122.522 115.700 -0.071 0.000 2.442 215 S HA 0.564 5.002 4.470 -0.054 0.000 0.297 215 S C -0.242 174.350 174.600 -0.013 0.000 1.131 215 S CA -0.589 57.599 58.200 -0.020 0.000 1.092 215 S CB 1.098 64.305 63.200 0.012 0.000 0.998 215 S HN 0.358 nan 8.310 nan 0.000 0.478 216 V N 3.912 123.834 119.914 0.015 0.000 2.357 216 V HA 0.320 4.408 4.120 -0.054 0.000 0.284 216 V C -0.362 175.774 176.094 0.069 0.000 1.018 216 V CA -0.820 61.500 62.300 0.033 0.000 0.841 216 V CB 1.252 33.103 31.823 0.047 0.000 0.991 216 V HN 0.449 nan 8.190 nan 0.000 0.437 217 N N 7.126 125.824 118.700 -0.005 0.000 2.408 217 N HA 0.376 5.083 4.740 -0.054 0.000 0.257 217 N C -1.108 174.332 175.510 -0.117 0.000 1.064 217 N CA -0.060 52.944 53.050 -0.078 0.000 0.952 217 N CB 1.027 39.413 38.487 -0.168 0.000 1.093 217 N HN 0.466 nan 8.380 nan 0.000 0.490 218 V N 4.282 124.207 119.914 0.020 0.000 2.448 218 V HA 0.260 4.348 4.120 -0.054 0.000 0.295 218 V C -0.871 175.389 176.094 0.278 0.000 1.025 218 V CA -0.743 61.642 62.300 0.142 0.000 0.859 218 V CB 1.185 33.240 31.823 0.386 0.000 0.988 218 V HN 0.493 nan 8.190 nan 0.000 0.431 219 H N 6.248 125.397 119.070 0.131 0.000 2.727 219 H HA 0.515 5.032 4.556 -0.065 0.000 0.330 219 H C -0.807 174.591 175.328 0.117 0.000 0.986 219 H CA -0.615 55.502 56.048 0.115 0.000 1.251 219 H CB 1.776 31.575 29.762 0.061 0.000 1.493 219 H HN 0.351 nan 8.280 nan 0.000 0.515 220 V N 4.756 124.858 119.914 0.313 0.000 2.459 220 V HA 0.344 4.432 4.120 -0.054 0.000 0.295 220 V C -0.035 176.175 176.094 0.192 0.000 1.029 220 V CA -0.453 61.974 62.300 0.212 0.000 0.874 220 V CB 1.771 33.714 31.823 0.199 0.000 0.985 220 V HN 0.548 nan 8.190 nan 0.000 0.438 221 T N 5.069 119.729 114.554 0.177 0.000 2.821 221 T HA 0.185 4.503 4.350 -0.054 0.000 0.307 221 T C -0.324 174.465 174.700 0.148 0.000 1.034 221 T CA -0.393 61.804 62.100 0.162 0.000 0.953 221 T CB 0.342 69.319 68.868 0.181 0.000 0.968 221 T HN 0.186 nan 8.240 nan 0.000 0.462 222 N N 3.850 122.623 118.700 0.122 0.000 2.678 222 N HA 0.116 4.824 4.740 -0.054 0.000 0.231 222 N C -0.011 175.556 175.510 0.095 0.000 1.038 222 N CA -0.413 52.705 53.050 0.112 0.000 0.932 222 N CB 0.382 38.924 38.487 0.091 0.000 1.176 222 N HN 0.342 nan 8.380 nan 0.000 0.511 223 N N 1.738 120.496 118.700 0.097 0.000 2.322 223 N HA 0.022 4.729 4.740 -0.054 0.000 0.194 223 N C 0.472 176.030 175.510 0.080 0.000 1.126 223 N CA 0.202 53.297 53.050 0.076 0.000 0.845 223 N CB 0.377 38.901 38.487 0.062 0.000 0.976 223 N HN 0.739 nan 8.380 nan 0.000 0.475 224 T N -1.203 113.414 114.554 0.105 0.000 2.833 224 T HA 0.174 4.491 4.350 -0.054 0.000 0.292 224 T C 0.621 175.358 174.700 0.062 0.000 1.031 224 T CA -0.655 61.514 62.100 0.114 0.000 0.937 224 T CB 0.679 69.672 68.868 0.208 0.000 1.256 224 T HN -0.230 nan 8.240 nan 0.000 0.551 225 N N -0.371 118.352 118.700 0.039 0.000 2.251 225 N HA 0.176 4.883 4.740 -0.054 0.000 0.217 225 N C -0.881 174.607 175.510 -0.036 0.000 1.124 225 N CA -0.502 52.550 53.050 0.005 0.000 0.843 225 N CB 0.316 38.804 38.487 0.002 0.000 1.024 225 N HN 0.393 nan 8.380 nan 0.000 0.501 226 K N 0.342 120.704 120.400 -0.064 0.000 2.095 226 K HA 0.340 4.627 4.320 -0.054 0.000 0.252 226 K C -0.386 176.168 176.600 -0.077 0.000 0.977 226 K CA -0.417 55.788 56.287 -0.135 0.000 0.900 226 K CB 1.131 33.434 32.500 -0.327 0.000 1.060 226 K HN 0.206 nan 8.250 nan 0.000 0.449 227 T N 2.032 116.535 114.554 -0.084 0.000 2.771 227 T HA 0.262 4.580 4.350 -0.054 0.000 0.281 227 T C -0.247 174.412 174.700 -0.070 0.000 0.982 227 T CA -0.640 61.425 62.100 -0.058 0.000 0.978 227 T CB 0.888 69.727 68.868 -0.048 0.000 0.930 227 T HN 0.123 nan 8.240 nan 0.000 0.447 228 V N 6.111 125.989 119.914 -0.060 0.000 2.450 228 V HA -0.075 4.013 4.120 -0.054 0.000 0.281 228 V C 1.376 177.418 176.094 -0.086 0.000 1.019 228 V CA 0.340 62.595 62.300 -0.076 0.000 1.062 228 V CB 0.781 32.547 31.823 -0.096 0.000 0.979 228 V HN 0.716 nan 8.190 nan 0.000 0.477 229 K N 7.322 127.677 120.400 -0.074 0.000 2.137 229 K HA 0.089 4.376 4.320 -0.054 0.000 0.202 229 K C 0.129 176.689 176.600 -0.066 0.000 1.052 229 K CA 0.523 56.773 56.287 -0.061 0.000 0.961 229 K CB 0.176 32.647 32.500 -0.049 0.000 0.741 229 K HN 0.589 nan 8.250 nan 0.000 0.452 230 K N 0.119 120.472 120.400 -0.078 0.000 2.571 230 K HA 0.471 4.759 4.320 -0.054 0.000 0.289 230 K C -1.278 175.258 176.600 -0.108 0.000 1.028 230 K CA -0.955 55.283 56.287 -0.082 0.000 0.895 230 K CB 1.429 33.898 32.500 -0.053 0.000 1.534 230 K HN -0.060 nan 8.250 nan 0.000 0.421 231 I N 0.942 121.440 120.570 -0.120 0.000 2.545 231 I HA 0.392 4.530 4.170 -0.054 0.000 0.292 231 I C -1.036 174.967 176.117 -0.190 0.000 1.040 231 I CA -0.974 60.226 61.300 -0.166 0.000 1.068 231 I CB 2.155 40.029 38.000 -0.210 0.000 1.251 231 I HN 0.447 nan 8.210 nan 0.000 0.424 232 K N 7.036 127.335 120.400 -0.168 0.000 2.426 232 K HA 0.681 4.969 4.320 -0.054 0.000 0.254 232 K C -1.236 175.274 176.600 -0.150 0.000 0.936 232 K CA -0.601 55.603 56.287 -0.138 0.000 0.801 232 K CB 2.838 35.291 32.500 -0.078 0.000 1.139 232 K HN 0.482 nan 8.250 nan 0.000 0.424 233 I N 2.230 122.704 120.570 -0.161 0.000 2.436 233 I HA 0.267 4.404 4.170 -0.054 0.000 0.289 233 I C -0.173 175.901 176.117 -0.073 0.000 1.010 233 I CA -0.672 60.547 61.300 -0.134 0.000 1.098 233 I CB 2.033 39.914 38.000 -0.197 0.000 1.266 233 I HN 0.652 nan 8.210 nan 0.000 0.434 234 S N 6.158 121.840 115.700 -0.031 0.000 2.599 234 S HA 0.751 5.188 4.470 -0.054 0.000 0.287 234 S C -0.983 173.640 174.600 0.039 0.000 1.105 234 S CA -0.869 57.331 58.200 -0.001 0.000 0.899 234 S CB 2.502 65.707 63.200 0.008 0.000 1.100 234 S HN 0.492 nan 8.310 nan 0.000 0.482 235 V N 2.000 121.951 119.914 0.062 0.000 2.370 235 V HA 0.469 4.557 4.120 -0.054 0.000 0.283 235 V C -0.357 175.834 176.094 0.161 0.000 1.023 235 V CA -0.578 61.819 62.300 0.162 0.000 0.857 235 V CB 1.429 33.340 31.823 0.147 0.000 0.985 235 V HN 0.604 nan 8.190 nan 0.000 0.443 236 R N 5.072 125.679 120.500 0.178 0.000 2.562 236 R HA 0.396 4.703 4.340 -0.054 0.000 0.298 236 R C -0.769 175.490 176.300 -0.068 0.000 0.961 236 R CA -0.662 55.434 56.100 -0.006 0.000 0.881 236 R CB 2.318 32.545 30.300 -0.121 0.000 1.159 236 R HN 0.521 nan 8.270 nan 0.000 0.450 237 Q N 2.533 122.186 119.800 -0.245 0.000 2.235 237 Q HA 0.254 4.562 4.340 -0.054 0.000 0.250 237 Q C -1.359 174.264 176.000 -0.628 0.000 0.909 237 Q CA -0.473 55.021 55.803 -0.514 0.000 0.910 237 Q CB 0.914 29.387 28.738 -0.442 0.000 1.223 237 Q HN 0.524 nan 8.270 nan 0.000 0.432 238 Y N 0.543 120.664 120.300 -0.298 0.000 2.364 238 Y HA 0.636 5.153 4.550 -0.056 0.000 0.340 238 Y C -0.268 175.558 175.900 -0.124 0.000 0.975 238 Y CA -0.807 57.207 58.100 -0.144 0.000 1.089 238 Y CB 2.250 40.642 38.460 -0.113 0.000 1.192 238 Y HN 0.640 nan 8.280 nan 0.000 0.454 239 A N 2.731 125.612 122.820 0.101 0.000 2.385 239 A HA 0.620 4.907 4.320 -0.054 0.000 0.290 239 A C -1.580 176.112 177.584 0.180 0.000 1.094 239 A CA -0.827 51.276 52.037 0.112 0.000 0.729 239 A CB 0.568 19.622 19.000 0.089 0.000 1.194 239 A HN 0.628 nan 8.150 nan 0.000 0.442 240 D N 2.308 122.786 120.400 0.130 0.000 2.233 240 D HA 0.441 5.049 4.640 -0.054 0.000 0.240 240 D C 0.023 176.406 176.300 0.139 0.000 1.074 240 D CA -0.105 53.963 54.000 0.112 0.000 0.838 240 D CB 1.302 42.134 40.800 0.054 0.000 1.124 240 D HN 0.292 nan 8.370 nan 0.000 0.475 241 I N 1.904 122.577 120.570 0.171 0.000 2.352 241 I HA 0.080 4.217 4.170 -0.054 0.000 0.290 241 I C 1.056 177.214 176.117 0.069 0.000 1.036 241 I CA -0.550 60.870 61.300 0.200 0.000 1.336 241 I CB 0.404 38.599 38.000 0.324 0.000 1.407 241 I HN 0.473 nan 8.210 nan 0.000 0.497 242 C N 5.841 125.139 119.300 -0.004 0.000 3.070 242 C HA 0.384 4.811 4.460 -0.054 0.000 0.280 242 C C 0.871 175.761 174.990 -0.166 0.000 1.264 242 C CA -0.250 58.718 59.018 -0.084 0.000 1.690 242 C CB -0.681 27.008 27.740 -0.084 0.000 2.049 242 C HN 0.546 nan 8.230 nan 0.000 0.636 243 L N 0.053 121.127 121.223 -0.249 0.000 2.342 243 L HA 0.548 4.856 4.340 -0.054 0.000 0.271 243 L C 0.608 177.331 176.870 -0.246 0.000 1.008 243 L CA -0.390 54.260 54.840 -0.318 0.000 0.818 243 L CB 1.615 43.320 42.059 -0.590 0.000 1.296 243 L HN 0.187 nan 8.230 nan 0.000 0.427 244 F N 1.748 121.348 119.950 -0.583 0.000 2.547 244 F HA -0.379 4.116 4.527 -0.055 0.000 0.714 244 F C 0.224 175.702 175.800 -0.537 0.000 0.486 244 F CA 1.952 59.469 58.000 -0.806 0.000 0.738 244 F CB -0.512 37.691 39.000 -1.329 0.000 1.612 244 F HN 0.669 nan 8.300 nan 0.000 0.270 245 N N 1.433 119.738 118.700 -0.660 0.000 2.716 245 N HA 0.310 5.017 4.740 -0.054 0.000 0.253 245 N C -0.672 174.699 175.510 -0.231 0.000 1.170 245 N CA 0.075 52.766 53.050 -0.599 0.000 0.807 245 N CB 0.478 38.505 38.487 -0.766 0.000 1.183 245 N HN 0.667 nan 8.380 nan 0.000 0.524 246 T N 0.361 114.798 114.554 -0.195 0.000 2.898 246 T HA 0.550 4.867 4.350 -0.054 0.000 0.301 246 T C -0.349 174.304 174.700 -0.079 0.000 1.049 246 T CA -0.709 61.334 62.100 -0.096 0.000 1.095 246 T CB 0.795 69.600 68.868 -0.104 0.000 0.976 246 T HN 0.254 nan 8.240 nan 0.000 0.539 247 A N 2.135 124.920 122.820 -0.058 0.000 2.590 247 A HA 0.436 4.723 4.320 -0.054 0.000 0.294 247 A C -1.949 175.534 177.584 -0.169 0.000 1.046 247 A CA -1.121 50.821 52.037 -0.159 0.000 0.684 247 A CB 1.782 20.654 19.000 -0.213 0.000 1.279 247 A HN 0.666 nan 8.150 nan 0.000 0.415 248 Q N 0.626 120.256 119.800 -0.283 0.000 2.309 248 Q HA 0.631 4.938 4.340 -0.054 0.000 0.270 248 Q C -1.726 174.099 176.000 -0.292 0.000 1.023 248 Q CA -0.018 55.684 55.803 -0.168 0.000 0.758 248 Q CB 1.516 30.215 28.738 -0.065 0.000 1.247 248 Q HN 0.595 nan 8.270 nan 0.000 0.455 249 Y N 0.699 121.012 120.300 0.022 0.000 2.361 249 Y HA 0.592 5.109 4.550 -0.055 0.000 0.332 249 Y C 0.024 175.882 175.900 -0.070 0.000 1.101 249 Y CA -0.813 57.278 58.100 -0.015 0.000 1.137 249 Y CB 1.564 40.012 38.460 -0.020 0.000 1.207 249 Y HN 0.314 nan 8.280 nan 0.000 0.463 250 K N 1.414 121.832 120.400 0.029 0.000 2.340 250 K HA 0.821 5.108 4.320 -0.054 0.000 0.244 250 K C -1.579 174.938 176.600 -0.138 0.000 0.973 250 K CA -0.808 55.354 56.287 -0.209 0.000 0.828 250 K CB 2.309 34.642 32.500 -0.278 0.000 1.226 250 K HN 0.660 nan 8.250 nan 0.000 0.437 251 C N 1.994 121.162 119.300 -0.220 0.000 3.198 251 C HA 0.339 4.766 4.460 -0.054 0.000 0.438 251 C C -3.034 171.893 174.990 -0.104 0.000 0.952 251 C CA -1.224 57.726 59.018 -0.115 0.000 1.216 251 C CB 0.830 28.526 27.740 -0.072 0.000 1.594 251 C HN 0.620 nan 8.230 nan 0.000 0.598 252 P HA 0.332 nan 4.420 nan 0.000 0.276 252 P C 0.239 177.557 177.300 0.030 0.000 1.230 252 P CA 0.002 63.095 63.100 -0.011 0.000 0.776 252 P CB 0.491 32.188 31.700 -0.005 0.000 0.888 253 V N 0.522 120.479 119.914 0.072 0.000 3.477 253 V HA 0.654 4.741 4.120 -0.054 0.000 0.297 253 V C 0.101 176.242 176.094 0.079 0.000 1.433 253 V CA -0.378 61.982 62.300 0.100 0.000 1.052 253 V CB 0.431 32.356 31.823 0.169 0.000 0.895 253 V HN 0.246 nan 8.190 nan 0.000 0.438 254 A N 1.956 124.807 122.820 0.052 0.000 2.577 254 A HA 0.790 5.077 4.320 -0.054 0.000 0.297 254 A C -1.542 176.050 177.584 0.012 0.000 1.060 254 A CA -0.322 51.730 52.037 0.024 0.000 0.697 254 A CB 2.100 21.086 19.000 -0.024 0.000 1.281 254 A HN 0.139 nan 8.150 nan 0.000 0.402 255 M N 1.995 121.600 119.600 0.008 0.000 2.238 255 M HA 0.627 5.075 4.480 -0.054 0.000 0.278 255 M C -1.892 174.402 176.300 -0.010 0.000 1.040 255 M CA -0.265 55.031 55.300 -0.005 0.000 0.969 255 M CB 1.807 34.408 32.600 0.001 0.000 1.694 255 M HN 0.590 nan 8.290 nan 0.000 0.472 256 E N 3.530 123.711 120.200 -0.032 0.000 2.222 256 E HA 0.539 4.856 4.350 -0.054 0.000 0.267 256 E C -1.235 175.328 176.600 -0.062 0.000 0.884 256 E CA -0.474 55.907 56.400 -0.030 0.000 0.764 256 E CB 1.949 31.637 29.700 -0.019 0.000 1.169 256 E HN 0.786 nan 8.360 nan 0.000 0.413 257 E N 0.404 120.581 120.200 -0.038 0.000 2.256 257 E HA 0.818 5.135 4.350 -0.054 0.000 0.267 257 E C -1.111 175.479 176.600 -0.018 0.000 0.892 257 E CA -1.345 55.022 56.400 -0.056 0.000 0.775 257 E CB 2.189 31.866 29.700 -0.039 0.000 1.207 257 E HN 0.339 nan 8.360 nan 0.000 0.420 258 A N 2.245 125.050 122.820 -0.024 0.000 2.355 258 A HA 0.320 4.607 4.320 -0.054 0.000 0.317 258 A C -0.705 176.903 177.584 0.038 0.000 1.094 258 A CA -0.905 51.172 52.037 0.067 0.000 0.764 258 A CB 1.024 20.165 19.000 0.236 0.000 1.230 258 A HN 0.688 nan 8.150 nan 0.000 0.448 259 D N 2.425 122.854 120.400 0.048 0.000 2.845 259 D HA 0.122 4.730 4.640 -0.054 0.000 0.235 259 D C -0.817 175.504 176.300 0.035 0.000 1.158 259 D CA 0.477 54.491 54.000 0.022 0.000 0.990 259 D CB 0.326 41.138 40.800 0.020 0.000 1.094 259 D HN 0.367 nan 8.370 nan 0.000 0.486 260 D N 1.578 121.992 120.400 0.023 0.000 2.193 260 D HA 0.238 4.845 4.640 -0.054 0.000 0.244 260 D C 0.788 176.993 176.300 -0.158 0.000 1.064 260 D CA -0.161 53.843 54.000 0.007 0.000 0.845 260 D CB 1.955 42.815 40.800 0.101 0.000 1.148 260 D HN 0.288 nan 8.370 nan 0.000 0.464 261 T N -1.088 113.393 114.554 -0.121 0.000 2.888 261 T HA 0.622 4.940 4.350 -0.054 0.000 0.284 261 T C -0.604 174.002 174.700 -0.157 0.000 1.017 261 T CA -0.954 61.069 62.100 -0.129 0.000 1.022 261 T CB 1.499 70.340 68.868 -0.045 0.000 1.013 261 T HN -0.025 nan 8.240 nan 0.000 0.465 262 V N 3.211 123.038 119.914 -0.144 0.000 2.349 262 V HA 0.346 4.434 4.120 -0.054 0.000 0.284 262 V C -0.034 176.052 176.094 -0.013 0.000 1.014 262 V CA -0.981 61.280 62.300 -0.065 0.000 0.826 262 V CB 1.625 33.397 31.823 -0.085 0.000 1.009 262 V HN 0.828 nan 8.190 nan 0.000 0.431 263 A N 8.063 130.895 122.820 0.020 0.000 2.406 263 A HA 0.462 4.750 4.320 -0.054 0.000 0.243 263 A C -2.337 175.263 177.584 0.026 0.000 1.082 263 A CA -1.077 50.971 52.037 0.018 0.000 0.786 263 A CB -0.235 18.781 19.000 0.026 0.000 1.029 263 A HN 0.411 nan 8.150 nan 0.000 0.495 264 P HA 0.047 nan 4.420 nan 0.000 0.263 264 P C 0.092 177.413 177.300 0.036 0.000 1.175 264 P CA 1.009 64.125 63.100 0.026 0.000 0.761 264 P CB 0.234 31.942 31.700 0.015 0.000 0.794 265 S N -0.008 115.719 115.700 0.045 0.000 3.550 265 S HA -0.090 4.348 4.470 -0.054 0.000 0.372 265 S C 0.220 174.849 174.600 0.049 0.000 0.966 265 S CA 1.139 59.366 58.200 0.045 0.000 1.229 265 S CB -2.066 61.155 63.200 0.034 0.000 0.917 265 S HN 0.827 nan 8.310 nan 0.000 0.496 266 S N 0.008 115.746 115.700 0.063 0.000 2.579 266 S HA 0.794 5.231 4.470 -0.054 0.000 0.272 266 S C -0.629 174.030 174.600 0.099 0.000 1.141 266 S CA -0.702 57.541 58.200 0.072 0.000 0.843 266 S CB 2.208 65.451 63.200 0.073 0.000 1.122 266 S HN 0.549 nan 8.310 nan 0.000 0.468 267 T N -0.942 113.675 114.554 0.104 0.000 2.950 267 T HA 0.745 5.063 4.350 -0.054 0.000 0.288 267 T C -1.378 173.445 174.700 0.207 0.000 1.035 267 T CA -0.922 61.254 62.100 0.127 0.000 1.028 267 T CB 1.076 69.982 68.868 0.064 0.000 1.109 267 T HN 0.493 nan 8.240 nan 0.000 0.514 268 F N 1.850 121.819 119.950 0.031 0.000 2.588 268 F HA 0.496 5.073 4.527 0.084 0.000 0.318 268 F C -1.852 173.983 175.800 0.058 0.000 1.155 268 F CA -0.770 57.255 58.000 0.042 0.000 0.967 268 F CB 1.327 40.367 39.000 0.067 0.000 1.236 268 F HN 0.672 nan 8.300 nan 0.000 0.455 269 C N 5.457 124.480 119.300 -0.462 0.000 2.441 269 C HA 0.809 5.237 4.460 -0.054 0.000 0.318 269 C C -0.741 173.908 174.990 -0.568 0.000 1.222 269 C CA -0.978 57.869 59.018 -0.284 0.000 1.474 269 C CB 1.194 28.778 27.740 -0.260 0.000 2.125 269 C HN 0.907 nan 8.230 nan 0.000 0.479 270 K N 2.445 122.640 120.400 -0.342 0.000 2.557 270 K HA 0.567 4.854 4.320 -0.054 0.000 0.261 270 K C -1.851 174.606 176.600 -0.238 0.000 0.932 270 K CA -0.520 55.523 56.287 -0.407 0.000 0.829 270 K CB 1.347 33.459 32.500 -0.646 0.000 1.358 270 K HN 0.721 nan 8.250 nan 0.000 0.430 271 V N 5.072 124.829 119.914 -0.262 0.000 2.432 271 V HA 0.302 4.389 4.120 -0.054 0.000 0.275 271 V C -1.047 174.898 176.094 -0.248 0.000 1.043 271 V CA -0.555 61.653 62.300 -0.154 0.000 0.925 271 V CB 0.534 32.309 31.823 -0.080 0.000 0.985 271 V HN 0.517 nan 8.190 nan 0.000 0.466 272 Y N 4.324 124.627 120.300 0.005 0.000 2.468 272 Y HA 0.520 4.996 4.550 -0.123 0.000 0.342 272 Y C 0.125 176.008 175.900 -0.029 0.000 1.021 272 Y CA -0.719 57.383 58.100 0.003 0.000 1.079 272 Y CB 1.851 40.322 38.460 0.017 0.000 1.226 272 Y HN 0.510 nan 8.280 nan 0.000 0.460 273 T N 4.205 118.835 114.554 0.127 0.000 2.824 273 T HA 0.584 4.902 4.350 -0.054 0.000 0.282 273 T C -1.339 173.357 174.700 -0.006 0.000 0.993 273 T CA -0.509 61.605 62.100 0.024 0.000 0.967 273 T CB 0.937 69.807 68.868 0.005 0.000 0.960 273 T HN 0.163 nan 8.240 nan 0.000 0.441 274 L N 3.754 124.924 121.223 -0.089 0.000 2.401 274 L HA 0.489 4.796 4.340 -0.054 0.000 0.266 274 L C -0.746 175.984 176.870 -0.233 0.000 0.991 274 L CA -0.749 54.014 54.840 -0.128 0.000 0.818 274 L CB 2.552 44.532 42.059 -0.131 0.000 1.321 274 L HN 0.660 nan 8.230 nan 0.000 0.413 275 T N 3.814 118.205 114.554 -0.272 0.000 2.809 275 T HA 0.384 4.701 4.350 -0.054 0.000 0.284 275 T C -2.590 171.798 174.700 -0.521 0.000 0.992 275 T CA -1.630 60.179 62.100 -0.485 0.000 0.957 275 T CB 1.571 70.006 68.868 -0.722 0.000 0.942 275 T HN 0.013 nan 8.240 nan 0.000 0.439 276 P HA 0.167 nan 4.420 nan 0.000 0.271 276 P C -1.257 175.917 177.300 -0.209 0.000 1.226 276 P CA -0.041 62.938 63.100 -0.202 0.000 0.765 276 P CB 0.374 32.014 31.700 -0.101 0.000 0.835 277 F N 2.152 122.121 119.950 0.032 0.000 2.569 277 F HA 0.215 4.710 4.527 -0.054 0.000 0.312 277 F C 0.858 176.674 175.800 0.026 0.000 1.109 277 F CA -0.957 57.057 58.000 0.024 0.000 0.919 277 F CB 1.717 40.725 39.000 0.013 0.000 1.211 277 F HN 0.063 nan 8.300 nan 0.000 0.446 278 L N 3.349 124.725 121.223 0.255 0.000 2.044 278 L HA 0.306 4.614 4.340 -0.054 0.000 0.205 278 L C 1.479 178.389 176.870 0.066 0.000 1.075 278 L CA 1.672 56.583 54.840 0.119 0.000 0.747 278 L CB -1.082 41.018 42.059 0.068 0.000 0.903 278 L HN 0.636 nan 8.230 nan 0.000 0.435 285 R N -0.476 119.996 120.500 -0.046 0.000 2.560 285 R HA 0.848 5.156 4.340 -0.054 0.000 0.270 285 R C 1.611 177.834 176.300 -0.128 0.000 1.074 285 R CA 0.699 56.751 56.100 -0.079 0.000 1.140 285 R CB 0.293 30.563 30.300 -0.050 0.000 1.073 285 R HN 2.499 nan 8.270 nan 0.000 0.527 286 G N -0.833 107.805 108.800 -0.269 0.000 2.148 286 G HA2 -0.114 3.814 3.960 -0.054 0.000 0.254 286 G HA3 -0.114 3.814 3.960 -0.054 0.000 0.254 286 G C 0.017 174.720 174.900 -0.329 0.000 0.981 286 G CA 0.481 45.267 45.100 -0.522 0.000 0.670 286 G HN 1.287 nan 8.290 nan 0.000 0.528 287 L N 1.252 122.360 121.223 -0.193 0.000 2.289 287 L HA 0.850 5.157 4.340 -0.054 0.000 0.285 287 L C 0.619 177.440 176.870 -0.082 0.000 1.049 287 L CA -0.263 54.514 54.840 -0.105 0.000 0.804 287 L CB 1.156 43.186 42.059 -0.047 0.000 1.195 287 L HN 0.725 nan 8.230 nan 0.000 0.428 288 A N 6.586 129.380 122.820 -0.044 0.000 2.409 288 A HA 0.602 4.890 4.320 -0.054 0.000 0.262 288 A C -0.601 177.018 177.584 0.059 0.000 1.113 288 A CA -0.262 51.780 52.037 0.008 0.000 0.790 288 A CB -0.150 18.868 19.000 0.030 0.000 1.046 288 A HN 0.773 nan 8.150 nan 0.000 0.496 289 L N 1.271 122.528 121.223 0.057 0.000 2.301 289 L HA 0.421 4.728 4.340 -0.054 0.000 0.264 289 L C 0.012 176.937 176.870 0.091 0.000 1.016 289 L CA -0.950 53.931 54.840 0.069 0.000 0.821 289 L CB 1.977 44.055 42.059 0.032 0.000 1.346 289 L HN 0.833 nan 8.230 nan 0.000 0.429 290 D N -0.480 119.978 120.400 0.096 0.000 2.434 290 D HA 0.362 4.969 4.640 -0.054 0.000 0.232 290 D C 0.225 176.589 176.300 0.107 0.000 1.166 290 D CA -0.120 53.951 54.000 0.120 0.000 0.830 290 D CB 0.623 41.513 40.800 0.150 0.000 0.960 290 D HN 0.632 nan 8.370 nan 0.000 0.497 291 G N -0.629 108.226 108.800 0.091 0.000 2.338 291 G HA2 0.299 4.226 3.960 -0.054 0.000 0.295 291 G HA3 0.299 4.226 3.960 -0.054 0.000 0.295 291 G C -1.408 173.533 174.900 0.068 0.000 1.461 291 G CA -1.156 44.009 45.100 0.108 0.000 0.817 291 G HN -0.036 nan 8.290 nan 0.000 0.556 292 K N 0.606 121.046 120.400 0.067 0.000 2.218 292 K HA 0.306 4.594 4.320 -0.054 0.000 0.276 292 K C 1.136 177.648 176.600 -0.147 0.000 1.022 292 K CA -0.885 55.342 56.287 -0.100 0.000 0.946 292 K CB 1.899 34.229 32.500 -0.284 0.000 1.000 292 K HN 0.382 nan 8.250 nan 0.000 0.468 293 L N 3.735 124.882 121.223 -0.127 0.000 2.275 293 L HA -0.142 4.165 4.340 -0.054 0.000 0.215 293 L C 1.792 178.590 176.870 -0.119 0.000 1.119 293 L CA 1.784 56.569 54.840 -0.091 0.000 0.790 293 L CB -0.505 41.509 42.059 -0.075 0.000 0.919 293 L HN 0.694 nan 8.230 nan 0.000 0.443 294 K N -1.509 118.759 120.400 -0.220 0.000 2.504 294 K HA -0.087 4.201 4.320 -0.054 0.000 0.195 294 K C -0.225 176.274 176.600 -0.169 0.000 1.036 294 K CA 0.430 56.588 56.287 -0.215 0.000 0.984 294 K CB -0.517 31.827 32.500 -0.261 0.000 0.788 294 K HN 0.443 nan 8.250 nan 0.000 0.488 295 H N 0.649 119.712 119.070 -0.013 0.000 2.479 295 H HA 0.155 4.678 4.556 -0.055 0.000 0.335 295 H C 0.162 175.477 175.328 -0.022 0.000 1.142 295 H CA -0.822 55.215 56.048 -0.018 0.000 1.234 295 H CB 2.018 31.767 29.762 -0.022 0.000 1.503 295 H HN 0.087 nan 8.280 nan 0.000 0.510 296 E N 0.883 121.153 120.200 0.117 0.000 2.150 296 E HA -0.167 4.150 4.350 -0.054 0.000 0.193 296 E C 0.841 177.461 176.600 0.034 0.000 0.985 296 E CA 1.300 57.728 56.400 0.046 0.000 0.814 296 E CB 0.144 29.857 29.700 0.023 0.000 0.752 296 E HN 0.663 nan 8.360 nan 0.000 0.466 297 D N -0.086 120.335 120.400 0.036 0.000 2.325 297 D HA -0.026 4.581 4.640 -0.054 0.000 0.225 297 D C 0.114 176.437 176.300 0.037 0.000 1.096 297 D CA 0.164 54.175 54.000 0.018 0.000 0.844 297 D CB -0.346 40.440 40.800 -0.023 0.000 0.925 297 D HN 0.044 nan 8.370 nan 0.000 0.513 298 T N 1.114 115.699 114.554 0.051 0.000 2.913 298 T HA 0.168 4.485 4.350 -0.054 0.000 0.297 298 T C 0.097 174.788 174.700 -0.015 0.000 1.029 298 T CA -0.124 62.000 62.100 0.040 0.000 1.104 298 T CB 0.515 69.415 68.868 0.053 0.000 0.964 298 T HN -0.150 nan 8.240 nan 0.000 0.532 299 N N 2.422 121.082 118.700 -0.067 0.000 2.380 299 N HA 0.343 5.050 4.740 -0.054 0.000 0.290 299 N C -0.603 174.844 175.510 -0.104 0.000 1.236 299 N CA -0.641 52.282 53.050 -0.213 0.000 0.780 299 N CB 1.569 39.652 38.487 -0.674 0.000 1.438 299 N HN 0.370 nan 8.380 nan 0.000 0.491 300 L N 1.285 122.477 121.223 -0.052 0.000 2.554 300 L HA 0.001 4.308 4.340 -0.054 0.000 0.293 300 L C 1.185 178.181 176.870 0.210 0.000 1.252 300 L CA -0.040 54.874 54.840 0.123 0.000 0.862 300 L CB -0.099 42.102 42.059 0.237 0.000 1.113 300 L HN 0.525 nan 8.230 nan 0.000 0.510 301 A N 2.753 125.742 122.820 0.282 0.000 2.483 301 A HA 0.322 4.610 4.320 -0.054 0.000 0.238 301 A C 0.552 178.412 177.584 0.460 0.000 1.070 301 A CA -0.173 52.048 52.037 0.307 0.000 0.770 301 A CB 0.160 19.293 19.000 0.220 0.000 1.008 301 A HN 0.807 nan 8.150 nan 0.000 0.497 302 S N 1.972 117.905 115.700 0.389 0.000 2.603 302 S HA 0.396 4.834 4.470 -0.054 0.000 0.268 302 S C 0.348 175.129 174.600 0.302 0.000 1.317 302 S CA -0.351 58.040 58.200 0.318 0.000 1.012 302 S CB 0.562 63.905 63.200 0.238 0.000 0.926 302 S HN 0.741 nan 8.310 nan 0.000 0.539 303 S N 2.284 118.142 115.700 0.264 0.000 2.552 303 S HA 0.052 4.489 4.470 -0.054 0.000 0.289 303 S C 0.327 174.998 174.600 0.118 0.000 1.304 303 S CA 0.110 58.425 58.200 0.192 0.000 1.063 303 S CB -0.524 62.749 63.200 0.122 0.000 0.848 303 S HN 0.730 nan 8.310 nan 0.000 0.499 304 T N 4.233 118.841 114.554 0.091 0.000 2.769 304 T HA 0.118 4.435 4.350 -0.054 0.000 0.293 304 T C -0.352 174.378 174.700 0.051 0.000 0.931 304 T CA -0.019 62.126 62.100 0.075 0.000 1.139 304 T CB 0.044 68.951 68.868 0.065 0.000 0.881 304 T HN 0.242 nan 8.240 nan 0.000 0.532 305 L N 6.458 127.711 121.223 0.049 0.000 2.369 305 L HA 0.194 4.502 4.340 -0.054 0.000 0.279 305 L C -0.239 176.650 176.870 0.032 0.000 1.108 305 L CA -0.249 54.611 54.840 0.033 0.000 0.852 305 L CB 0.131 42.208 42.059 0.030 0.000 1.169 305 L HN 0.444 nan 8.230 nan 0.000 0.452 306 L N 5.339 126.575 121.223 0.022 0.000 2.276 306 L HA 0.401 4.708 4.340 -0.054 0.000 0.286 306 L C 0.470 177.350 176.870 0.017 0.000 1.024 306 L CA -0.619 54.233 54.840 0.020 0.000 0.826 306 L CB 0.936 43.002 42.059 0.012 0.000 1.211 306 L HN 0.635 nan 8.230 nan 0.000 0.422 307 R N 2.305 122.818 120.500 0.021 0.000 2.740 307 R HA -0.002 4.305 4.340 -0.054 0.000 0.263 307 R C -0.157 176.152 176.300 0.014 0.000 0.997 307 R CA -0.032 56.080 56.100 0.020 0.000 1.108 307 R CB 0.325 30.639 30.300 0.025 0.000 0.969 307 R HN 0.543 nan 8.270 nan 0.000 0.431 308 E N 0.687 120.894 120.200 0.012 0.000 2.344 308 E HA 0.046 4.364 4.350 -0.054 0.000 0.270 308 E C 0.543 177.148 176.600 0.008 0.000 1.021 308 E CA 0.221 56.626 56.400 0.008 0.000 0.887 308 E CB 0.571 30.275 29.700 0.007 0.000 0.997 308 E HN 0.777 nan 8.360 nan 0.000 0.429 309 G N 2.656 111.459 108.800 0.005 0.000 2.385 309 G HA2 -0.197 3.730 3.960 -0.054 0.000 0.284 309 G HA3 -0.197 3.730 3.960 -0.054 0.000 0.284 309 G C 0.166 175.071 174.900 0.009 0.000 0.899 309 G CA 0.473 45.576 45.100 0.005 0.000 1.204 309 G HN 0.612 nan 8.290 nan 0.000 0.486 310 A N 0.782 123.608 122.820 0.010 0.000 2.279 310 A HA 0.663 4.950 4.320 -0.054 0.000 0.303 310 A C 0.749 178.339 177.584 0.010 0.000 1.108 310 A CA -0.638 51.407 52.037 0.014 0.000 0.830 310 A CB 0.536 19.548 19.000 0.020 0.000 1.106 310 A HN 0.496 nan 8.150 nan 0.000 0.493 311 N N 0.592 119.300 118.700 0.012 0.000 2.406 311 N HA -0.035 4.672 4.740 -0.054 0.000 0.274 311 N C 0.384 175.894 175.510 0.001 0.000 1.249 311 N CA 0.257 53.311 53.050 0.006 0.000 0.951 311 N CB 0.087 38.579 38.487 0.010 0.000 1.241 311 N HN 0.627 nan 8.380 nan 0.000 0.485 312 R N 3.061 123.557 120.500 -0.007 0.000 3.732 312 R HA 0.101 4.408 4.340 -0.054 0.000 0.258 312 R C 0.068 176.350 176.300 -0.030 0.000 1.661 312 R CA 0.302 56.395 56.100 -0.012 0.000 1.424 312 R CB 0.156 30.449 30.300 -0.011 0.000 1.308 312 R HN 0.592 nan 8.270 nan 0.000 0.634 313 E N -0.602 119.575 120.200 -0.039 0.000 3.027 313 E HA 0.002 4.320 4.350 -0.054 0.000 0.221 313 E C 1.185 177.733 176.600 -0.086 0.000 1.070 313 E CA 0.115 56.472 56.400 -0.072 0.000 1.705 313 E CB 0.053 29.719 29.700 -0.056 0.000 1.998 313 E HN 0.423 nan 8.360 nan 0.000 0.976 314 I N 0.201 120.748 120.570 -0.038 0.000 3.550 314 I HA 0.077 4.215 4.170 -0.054 0.000 0.295 314 I C 1.262 177.375 176.117 -0.006 0.000 1.291 314 I CA 0.644 61.932 61.300 -0.020 0.000 1.298 314 I CB -0.115 37.895 38.000 0.015 0.000 1.026 314 I HN 0.028 nan 8.210 nan 0.000 0.491 315 L N 1.189 122.404 121.223 -0.014 0.000 2.416 315 L HA 0.325 4.633 4.340 -0.054 0.000 0.216 315 L C 2.089 178.971 176.870 0.021 0.000 1.098 315 L CA 0.909 55.764 54.840 0.024 0.000 0.840 315 L CB -0.388 41.693 42.059 0.035 0.000 0.981 315 L HN 0.565 nan 8.230 nan 0.000 0.462 316 G N 1.133 109.866 108.800 -0.111 0.000 4.148 316 G HA2 -0.338 3.590 3.960 -0.054 0.000 0.221 316 G HA3 -0.338 3.590 3.960 -0.054 0.000 0.221 316 G C 0.382 175.286 174.900 0.007 0.000 1.373 316 G CA 0.447 45.375 45.100 -0.287 0.000 0.940 316 G HN 0.229 nan 8.290 nan 0.000 0.610 317 I N 2.149 122.814 120.570 0.158 0.000 2.466 317 I HA 0.447 4.584 4.170 -0.054 0.000 0.289 317 I C -0.577 175.609 176.117 0.114 0.000 1.026 317 I CA -1.066 60.338 61.300 0.174 0.000 1.078 317 I CB 1.889 40.030 38.000 0.234 0.000 1.249 317 I HN 0.005 nan 8.210 nan 0.000 0.429 318 I N 7.511 128.132 120.570 0.085 0.000 2.312 318 I HA 0.445 4.582 4.170 -0.054 0.000 0.290 318 I C 0.005 176.153 176.117 0.052 0.000 1.008 318 I CA -0.599 60.737 61.300 0.059 0.000 1.226 318 I CB 1.097 39.117 38.000 0.033 0.000 1.371 318 I HN 0.392 nan 8.210 nan 0.000 0.468 319 V N 6.743 126.682 119.914 0.041 0.000 2.513 319 V HA 0.589 4.676 4.120 -0.054 0.000 0.299 319 V C 0.011 176.077 176.094 -0.047 0.000 1.035 319 V CA -0.157 62.135 62.300 -0.014 0.000 0.889 319 V CB 2.037 33.869 31.823 0.014 0.000 0.988 319 V HN 0.795 nan 8.190 nan 0.000 0.440 320 S N 3.909 119.514 115.700 -0.159 0.000 2.656 320 S HA 0.717 5.154 4.470 -0.054 0.000 0.273 320 S C -1.611 172.789 174.600 -0.333 0.000 1.168 320 S CA -0.849 57.267 58.200 -0.139 0.000 0.817 320 S CB 1.928 65.086 63.200 -0.070 0.000 1.146 320 S HN 0.320 nan 8.310 nan 0.000 0.475 321 Y N -0.193 119.996 120.300 -0.184 0.000 2.534 321 Y HA 0.679 5.195 4.550 -0.056 0.000 0.345 321 Y C -0.287 175.413 175.900 -0.333 0.000 1.031 321 Y CA -0.729 57.168 58.100 -0.338 0.000 1.022 321 Y CB 2.401 40.309 38.460 -0.921 0.000 1.292 321 Y HN 0.704 nan 8.280 nan 0.000 0.459 322 K N 2.625 123.130 120.400 0.174 0.000 2.469 322 K HA 0.604 4.891 4.320 -0.054 0.000 0.254 322 K C -1.614 175.250 176.600 0.441 0.000 0.939 322 K CA -1.050 55.404 56.287 0.278 0.000 0.812 322 K CB 3.196 35.836 32.500 0.234 0.000 1.301 322 K HN 0.495 nan 8.250 nan 0.000 0.433 323 V N 2.478 122.637 119.914 0.407 0.000 2.509 323 V HA 0.228 4.315 4.120 -0.054 0.000 0.284 323 V C -0.416 175.758 176.094 0.135 0.000 1.047 323 V CA -0.329 62.101 62.300 0.217 0.000 0.952 323 V CB 1.178 33.055 31.823 0.091 0.000 0.988 323 V HN 0.447 nan 8.190 nan 0.000 0.469 324 K N 6.634 127.088 120.400 0.090 0.000 2.274 324 K HA 0.579 4.867 4.320 -0.054 0.000 0.262 324 K C -1.431 175.174 176.600 0.009 0.000 0.961 324 K CA -0.697 55.624 56.287 0.057 0.000 0.833 324 K CB 1.535 34.074 32.500 0.064 0.000 1.102 324 K HN 0.491 nan 8.250 nan 0.000 0.436 325 V N 4.973 124.886 119.914 -0.002 0.000 2.384 325 V HA 0.321 4.408 4.120 -0.054 0.000 0.287 325 V C -0.680 175.395 176.094 -0.031 0.000 1.020 325 V CA -0.662 61.617 62.300 -0.035 0.000 0.850 325 V CB 1.674 33.480 31.823 -0.028 0.000 0.987 325 V HN 0.545 nan 8.190 nan 0.000 0.436 326 K N 7.215 127.584 120.400 -0.051 0.000 2.345 326 K HA 0.543 4.831 4.320 -0.054 0.000 0.255 326 K C -1.389 175.182 176.600 -0.047 0.000 0.934 326 K CA -0.743 55.524 56.287 -0.033 0.000 0.801 326 K CB 1.757 34.243 32.500 -0.023 0.000 1.137 326 K HN 0.522 nan 8.250 nan 0.000 0.424 327 L N 6.072 127.280 121.223 -0.024 0.000 2.278 327 L HA 0.350 4.658 4.340 -0.054 0.000 0.287 327 L C -0.020 176.841 176.870 -0.016 0.000 1.072 327 L CA -0.815 54.008 54.840 -0.029 0.000 0.819 327 L CB 1.027 43.086 42.059 -0.001 0.000 1.176 327 L HN 0.457 nan 8.230 nan 0.000 0.435 328 V N 6.054 125.945 119.914 -0.038 0.000 2.389 328 V HA 0.240 4.327 4.120 -0.054 0.000 0.264 328 V C -0.068 176.004 176.094 -0.035 0.000 1.049 328 V CA -0.261 62.022 62.300 -0.028 0.000 0.932 328 V CB 1.421 33.223 31.823 -0.036 0.000 1.011 328 V HN 0.504 nan 8.190 nan 0.000 0.475 329 V N 5.787 125.686 119.914 -0.025 0.000 2.439 329 V HA 0.132 4.219 4.120 -0.054 0.000 0.282 329 V C 0.411 176.448 176.094 -0.094 0.000 1.039 329 V CA 0.007 62.269 62.300 -0.064 0.000 0.913 329 V CB 1.709 33.494 31.823 -0.064 0.000 0.983 329 V HN 0.542 nan 8.190 nan 0.000 0.460 330 S N 6.301 121.936 115.700 -0.108 0.000 2.516 330 S HA 0.127 4.564 4.470 -0.054 0.000 0.282 330 S C 0.716 175.231 174.600 -0.142 0.000 1.286 330 S CA -0.162 57.976 58.200 -0.103 0.000 1.066 330 S CB -0.198 62.950 63.200 -0.086 0.000 0.884 330 S HN 0.669 nan 8.310 nan 0.000 0.491 331 R N 1.670 122.104 120.500 -0.110 0.000 3.641 331 R HA -0.189 4.119 4.340 -0.054 0.000 0.286 331 R C 0.428 176.619 176.300 -0.182 0.000 1.153 331 R CA 0.725 56.755 56.100 -0.118 0.000 0.775 331 R CB -2.243 27.990 30.300 -0.111 0.000 1.215 331 R HN 0.761 nan 8.270 nan 0.000 0.474 332 G N -1.481 107.201 108.800 -0.196 0.000 2.646 332 G HA2 0.564 4.492 3.960 -0.054 0.000 0.291 332 G HA3 0.564 4.492 3.960 -0.054 0.000 0.291 332 G C -0.282 174.595 174.900 -0.038 0.000 1.445 332 G CA -0.235 44.715 45.100 -0.249 0.000 0.814 332 G HN 0.272 nan 8.290 nan 0.000 0.495 333 G N -0.145 108.752 108.800 0.163 0.000 2.544 333 G HA2 0.437 4.365 3.960 -0.054 0.000 0.242 333 G HA3 0.437 4.365 3.960 -0.054 0.000 0.242 333 G C -0.371 174.650 174.900 0.202 0.000 1.247 333 G CA -0.252 44.953 45.100 0.174 0.000 0.840 333 G HN 0.485 nan 8.290 nan 0.000 0.578 334 D N -0.396 120.071 120.400 0.111 0.000 2.368 334 D HA 0.248 4.855 4.640 -0.054 0.000 0.240 334 D C 0.329 176.691 176.300 0.104 0.000 1.169 334 D CA 0.460 54.517 54.000 0.095 0.000 0.906 334 D CB 1.641 42.466 40.800 0.043 0.000 1.187 334 D HN 0.108 nan 8.370 nan 0.000 0.435 335 V N 0.482 120.447 119.914 0.084 0.000 2.531 335 V HA 0.568 4.655 4.120 -0.054 0.000 0.301 335 V C -0.748 175.360 176.094 0.024 0.000 1.034 335 V CA -0.647 61.685 62.300 0.053 0.000 0.865 335 V CB 1.787 33.651 31.823 0.069 0.000 0.995 335 V HN 0.367 nan 8.190 nan 0.000 0.424 336 A N 6.764 129.590 122.820 0.011 0.000 2.498 336 A HA 0.898 5.186 4.320 -0.054 0.000 0.298 336 A C -1.271 176.314 177.584 0.001 0.000 1.075 336 A CA -0.586 51.454 52.037 0.005 0.000 0.714 336 A CB 2.297 21.304 19.000 0.011 0.000 1.299 336 A HN 0.615 nan 8.150 nan 0.000 0.407 337 V N -1.754 118.160 119.914 0.001 0.000 3.074 337 V HA 0.837 4.924 4.120 -0.054 0.000 0.314 337 V C -0.851 175.256 176.094 0.020 0.000 1.117 337 V CA -0.852 61.451 62.300 0.005 0.000 1.014 337 V CB 2.274 34.094 31.823 -0.006 0.000 1.057 337 V HN 0.685 nan 8.190 nan 0.000 0.438 338 E N 3.179 123.396 120.200 0.028 0.000 2.288 338 E HA 0.656 4.974 4.350 -0.054 0.000 0.268 338 E C -1.688 174.945 176.600 0.055 0.000 0.885 338 E CA -0.759 55.671 56.400 0.050 0.000 0.767 338 E CB 3.128 32.856 29.700 0.046 0.000 1.220 338 E HN 0.448 nan 8.360 nan 0.000 0.427 339 L N 3.827 125.106 121.223 0.094 0.000 2.471 339 L HA 0.359 4.666 4.340 -0.054 0.000 0.263 339 L C -2.403 174.577 176.870 0.183 0.000 0.985 339 L CA -1.958 52.949 54.840 0.111 0.000 0.868 339 L CB 1.646 43.765 42.059 0.100 0.000 1.203 339 L HN 0.272 nan 8.230 nan 0.000 0.429 340 P HA 0.187 nan 4.420 nan 0.000 0.269 340 P C -1.060 176.377 177.300 0.228 0.000 1.209 340 P CA 0.120 63.284 63.100 0.107 0.000 0.776 340 P CB 0.670 32.384 31.700 0.025 0.000 0.876 341 F N -0.778 119.236 119.950 0.107 0.000 2.685 341 F HA 0.660 5.155 4.527 -0.053 0.000 0.315 341 F C -1.186 174.687 175.800 0.122 0.000 1.126 341 F CA -1.088 56.984 58.000 0.120 0.000 0.950 341 F CB 1.226 40.334 39.000 0.180 0.000 1.360 341 F HN 0.167 nan 8.300 nan 0.000 0.469 342 T N 3.246 117.927 114.554 0.211 0.000 2.779 342 T HA 0.495 4.812 4.350 -0.054 0.000 0.280 342 T C -1.737 173.020 174.700 0.095 0.000 0.987 342 T CA -0.473 61.655 62.100 0.046 0.000 0.966 342 T CB 1.489 70.357 68.868 0.001 0.000 0.933 342 T HN 0.438 nan 8.240 nan 0.000 0.442 343 L N 5.831 127.032 121.223 -0.037 0.000 2.287 343 L HA 0.477 4.785 4.340 -0.054 0.000 0.287 343 L C -1.262 175.517 176.870 -0.151 0.000 1.022 343 L CA -0.222 54.547 54.840 -0.119 0.000 0.814 343 L CB 0.755 42.571 42.059 -0.405 0.000 1.217 343 L HN 0.539 nan 8.230 nan 0.000 0.420 344 M N 3.582 123.031 119.600 -0.252 0.000 2.602 344 M HA 0.349 4.796 4.480 -0.054 0.000 0.312 344 M C -0.474 175.725 176.300 -0.169 0.000 1.181 344 M CA -0.580 54.644 55.300 -0.126 0.000 0.910 344 M CB 1.658 34.203 32.600 -0.091 0.000 1.723 344 M HN 0.561 nan 8.290 nan 0.000 0.459 345 H N 3.793 122.842 119.070 -0.035 0.000 2.764 345 H HA 0.255 4.779 4.556 -0.054 0.000 0.341 345 H C -2.298 173.199 175.328 0.282 0.000 1.072 345 H CA -0.675 55.446 56.048 0.121 0.000 1.444 345 H CB 0.962 30.848 29.762 0.207 0.000 1.458 345 H HN 0.212 nan 8.280 nan 0.000 0.572 346 P HA 0.038 nan 4.420 nan 0.000 0.272 346 P C -0.621 176.721 177.300 0.070 0.000 1.230 346 P CA -0.364 62.715 63.100 -0.035 0.000 0.788 346 P CB 1.178 32.762 31.700 -0.193 0.000 0.949 347 K N 2.146 122.440 120.400 -0.177 0.000 2.295 347 K HA 0.331 4.618 4.320 -0.054 0.000 0.270 347 K C -2.207 174.301 176.600 -0.154 0.000 1.011 347 K CA -1.557 54.497 56.287 -0.388 0.000 0.953 347 K CB -1.085 30.941 32.500 -0.790 0.000 0.956 347 K HN 0.256 nan 8.250 nan 0.000 0.477 348 P HA 0.013 nan 4.420 nan 0.000 0.265 348 P C -0.545 176.719 177.300 -0.060 0.000 1.187 348 P CA 0.180 63.256 63.100 -0.040 0.000 0.766 348 P CB 0.508 32.197 31.700 -0.019 0.000 0.820 367 T N -0.268 114.283 114.554 -0.006 0.000 3.088 367 T HA 0.047 4.364 4.350 -0.054 0.000 0.259 367 T C 0.495 175.192 174.700 -0.006 0.000 1.122 367 T CA -0.163 61.933 62.100 -0.006 0.000 1.095 367 T CB 0.098 68.963 68.868 -0.005 0.000 0.930 367 T HN 0.183 nan 8.240 nan 0.000 0.508 368 N N 2.398 121.094 118.700 -0.007 0.000 2.454 368 N HA 0.044 4.751 4.740 -0.054 0.000 0.260 368 N C 0.766 176.272 175.510 -0.007 0.000 1.218 368 N CA 0.144 53.190 53.050 -0.007 0.000 0.904 368 N CB 0.886 39.368 38.487 -0.008 0.000 1.065 368 N HN 0.157 nan 8.380 nan 0.000 0.462 369 L N 1.602 122.821 121.223 -0.007 0.000 2.492 369 L HA 0.242 4.549 4.340 -0.054 0.000 0.223 369 L C 0.883 177.748 176.870 -0.008 0.000 1.132 369 L CA 0.503 55.339 54.840 -0.007 0.000 0.850 369 L CB -0.034 42.022 42.059 -0.006 0.000 0.966 369 L HN 0.496 nan 8.230 nan 0.000 0.454 370 I N -0.758 119.807 120.570 -0.009 0.000 2.828 370 I HA 0.277 4.414 4.170 -0.054 0.000 0.302 370 I C -0.868 175.242 176.117 -0.011 0.000 1.101 370 I CA -0.586 60.708 61.300 -0.010 0.000 1.031 370 I CB 2.881 40.875 38.000 -0.010 0.000 1.231 370 I HN -0.121 nan 8.210 nan 0.000 0.427 371 E N 6.057 126.250 120.200 -0.012 0.000 2.165 371 E HA 0.370 4.688 4.350 -0.054 0.000 0.266 371 E C -0.735 175.857 176.600 -0.014 0.000 0.889 371 E CA -0.373 56.019 56.400 -0.013 0.000 0.756 371 E CB 1.611 31.303 29.700 -0.012 0.000 1.131 371 E HN 0.687 nan 8.360 nan 0.000 0.411 372 L N 2.954 124.168 121.223 -0.015 0.000 2.515 372 L HA 0.346 4.654 4.340 -0.054 0.000 0.202 372 L C 0.861 177.719 176.870 -0.019 0.000 1.056 372 L CA 0.937 55.767 54.840 -0.017 0.000 0.847 372 L CB -0.130 41.919 42.059 -0.016 0.000 1.131 372 L HN 0.828 nan 8.230 nan 0.000 0.484 379 V N 6.098 125.821 119.914 -0.317 0.000 2.732 379 V HA 0.496 4.583 4.120 -0.054 0.000 0.310 379 V C -0.923 174.960 176.094 -0.352 0.000 1.053 379 V CA -0.766 61.388 62.300 -0.243 0.000 0.957 379 V CB 1.811 33.570 31.823 -0.108 0.000 1.018 379 V HN 0.313 nan 8.190 nan 0.000 0.452 380 F N 2.556 122.489 119.950 -0.029 0.000 2.450 380 F HA 0.499 4.993 4.527 -0.054 0.000 0.332 380 F C 0.196 175.992 175.800 -0.007 0.000 1.093 380 F CA -0.360 57.639 58.000 -0.003 0.000 1.003 380 F CB 1.620 40.668 39.000 0.079 0.000 1.151 380 F HN 0.360 nan 8.300 nan 0.000 0.474 381 E N 1.023 121.339 120.200 0.193 0.000 2.393 381 E HA 0.260 4.577 4.350 -0.054 0.000 0.273 381 E C -1.661 175.113 176.600 0.290 0.000 0.918 381 E CA -0.930 55.569 56.400 0.165 0.000 0.773 381 E CB 1.533 31.258 29.700 0.043 0.000 1.275 381 E HN 0.458 nan 8.360 nan 0.000 0.451 382 D N 2.505 123.063 120.400 0.262 0.000 2.345 382 D HA 0.036 4.643 4.640 -0.054 0.000 0.247 382 D C 0.650 177.162 176.300 0.352 0.000 1.108 382 D CA 0.088 54.254 54.000 0.276 0.000 0.894 382 D CB 0.689 41.597 40.800 0.180 0.000 1.203 382 D HN 0.420 nan 8.370 nan 0.000 0.430 383 F N 2.435 122.507 119.950 0.202 0.000 2.091 383 F HA -0.203 4.292 4.527 -0.054 0.000 0.299 383 F C 1.639 177.408 175.800 -0.052 0.000 1.103 383 F CA 1.684 59.719 58.000 0.060 0.000 1.228 383 F CB -0.283 38.750 39.000 0.054 0.000 0.984 383 F HN 0.543 nan 8.300 nan 0.000 0.477 384 A N 0.000 122.916 122.820 0.160 0.000 2.254 384 A HA 0.000 4.287 4.320 -0.054 0.000 0.244 384 A CA 0.000 52.062 52.037 0.041 0.000 0.836 384 A CB 0.000 19.040 19.000 0.067 0.000 0.831 384 A HN 0.000 nan 8.150 nan 0.000 0.486