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 3dxj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLDSKLKAPV FTVRTQGREY GEFVLEPLER GFGVTLGNPL RRILLSSIPG DATA SEQUENCE TAVTSVYIED VLHEFSTIPG VKEDVVEIIL NLKELVVRFL NPSLQTVTLL DATA SEQUENCE LKAEGPKEVK ARDFLPVADV EIMNPDLHIA TLEEGGRLNM EVRVDRGVGY DATA SEQUENCE VPAEKHGIKD RINAIPVDAV FSPVRRVAFQ VEDTRLGQRT DLDKLTLRIW DATA SEQUENCE TDGSVTPLEA LNQAVEILRE HLTYFSNPQA AAVAAPEEAK EPE 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 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 L N 2.524 123.740 121.223 -0.012 0.000 2.034 2 L HA -0.222 4.106 4.340 -0.020 0.000 0.217 2 L C 1.810 178.671 176.870 -0.016 0.000 1.077 2 L CA 3.168 58.001 54.840 -0.012 0.000 0.769 2 L CB -1.224 40.830 42.059 -0.009 0.000 0.890 2 L HN 0.868 nan 8.230 nan 0.000 0.435 3 D N -0.820 119.571 120.400 -0.015 0.000 2.268 3 D HA -0.218 4.410 4.640 -0.020 0.000 0.189 3 D C 1.045 177.330 176.300 -0.025 0.000 1.010 3 D CA 1.965 55.954 54.000 -0.017 0.000 0.862 3 D CB -0.743 40.048 40.800 -0.017 0.000 0.943 3 D HN 0.511 nan 8.370 nan 0.000 0.451 4 S N -0.602 115.081 115.700 -0.029 0.000 2.690 4 S HA 0.366 4.824 4.470 -0.020 0.000 0.285 4 S C 0.518 175.091 174.600 -0.044 0.000 1.135 4 S CA -0.717 57.458 58.200 -0.042 0.000 1.020 4 S CB 1.515 64.689 63.200 -0.044 0.000 1.159 4 S HN 0.069 nan 8.310 nan 0.000 0.534 5 K N 1.723 122.087 120.400 -0.060 0.000 3.147 5 K HA 0.350 4.658 4.320 -0.020 0.000 0.214 5 K C 0.551 177.119 176.600 -0.054 0.000 1.221 5 K CA -0.073 56.178 56.287 -0.060 0.000 1.117 5 K CB -0.577 31.871 32.500 -0.087 0.000 1.278 5 K HN 0.431 nan 8.250 nan 0.000 0.479 6 L N 0.270 121.468 121.223 -0.042 0.000 2.450 6 L HA -0.165 4.163 4.340 -0.020 0.000 0.225 6 L C 0.756 177.608 176.870 -0.029 0.000 1.145 6 L CA 1.209 56.028 54.840 -0.034 0.000 0.801 6 L CB -0.448 41.596 42.059 -0.026 0.000 0.924 6 L HN 0.040 nan 8.230 nan 0.000 0.447 7 K N 1.499 121.880 120.400 -0.031 0.000 3.245 7 K HA 0.204 4.512 4.320 -0.020 0.000 0.285 7 K C 0.753 177.337 176.600 -0.026 0.000 1.156 7 K CA -0.235 56.038 56.287 -0.024 0.000 1.162 7 K CB -0.374 32.112 32.500 -0.023 0.000 1.365 7 K HN 0.176 nan 8.250 nan 0.000 0.316 8 A N 2.585 125.389 122.820 -0.027 0.000 2.567 8 A HA -0.027 4.281 4.320 -0.020 0.000 0.263 8 A C -1.921 175.657 177.584 -0.010 0.000 1.030 8 A CA -0.864 51.158 52.037 -0.027 0.000 0.833 8 A CB -0.659 18.330 19.000 -0.018 0.000 0.924 8 A HN 0.263 nan 8.150 nan 0.000 0.518 9 P HA 0.103 nan 4.420 nan 0.000 0.263 9 P C 0.032 177.362 177.300 0.049 0.000 1.168 9 P CA 0.217 63.322 63.100 0.008 0.000 0.759 9 P CB 0.307 32.002 31.700 -0.009 0.000 0.782 10 V N 1.922 121.873 119.914 0.062 0.000 2.455 10 V HA 0.275 4.383 4.120 -0.020 0.000 0.273 10 V C -0.160 176.034 176.094 0.166 0.000 1.045 10 V CA -0.310 62.041 62.300 0.085 0.000 0.976 10 V CB 0.119 31.969 31.823 0.046 0.000 0.993 10 V HN 0.325 nan 8.190 nan 0.000 0.475 11 F N 6.937 126.887 119.950 0.001 0.000 2.509 11 F HA 0.505 5.020 4.527 -0.021 0.000 0.344 11 F C 0.854 176.666 175.800 0.019 0.000 1.197 11 F CA -0.768 57.241 58.000 0.015 0.000 1.294 11 F CB -0.432 38.576 39.000 0.014 0.000 1.643 11 F HN 0.895 nan 8.300 nan 0.000 0.596 12 T N 0.334 114.840 114.554 -0.081 0.000 2.788 12 T HA 0.672 5.010 4.350 -0.020 0.000 0.280 12 T C -0.280 174.227 174.700 -0.322 0.000 0.984 12 T CA -0.318 61.653 62.100 -0.214 0.000 0.972 12 T CB 1.851 70.659 68.868 -0.100 0.000 1.039 12 T HN 0.494 nan 8.240 nan 0.000 0.530 13 V N 0.143 119.862 119.914 -0.326 0.000 3.285 13 V HA 0.767 4.875 4.120 -0.020 0.000 0.293 13 V C -2.087 173.794 176.094 -0.355 0.000 1.563 13 V CA -1.194 60.870 62.300 -0.394 0.000 1.058 13 V CB 2.190 33.698 31.823 -0.524 0.000 1.142 13 V HN 1.442 nan 8.190 nan 0.000 0.470 14 R N 1.125 121.351 120.500 -0.457 0.000 2.572 14 R HA 0.556 4.884 4.340 -0.020 0.000 0.273 14 R C -1.651 174.380 176.300 -0.448 0.000 1.168 14 R CA -0.422 55.473 56.100 -0.341 0.000 1.021 14 R CB 1.286 31.444 30.300 -0.237 0.000 1.249 14 R HN 0.695 nan 8.270 nan 0.000 0.423 15 T N 1.469 115.822 114.554 -0.336 0.000 2.824 15 T HA 0.274 4.612 4.350 -0.020 0.000 0.282 15 T C -1.208 173.398 174.700 -0.157 0.000 0.993 15 T CA -0.455 61.454 62.100 -0.318 0.000 0.967 15 T CB 1.616 70.326 68.868 -0.263 0.000 0.960 15 T HN 0.616 nan 8.240 nan 0.000 0.441 16 Q N 3.235 122.977 119.800 -0.097 0.000 2.339 16 Q HA 0.566 4.894 4.340 -0.020 0.000 0.268 16 Q C 0.234 176.259 176.000 0.043 0.000 1.027 16 Q CA 0.037 55.840 55.803 0.000 0.000 0.759 16 Q CB 0.938 29.712 28.738 0.059 0.000 1.244 16 Q HN 1.221 nan 8.270 nan 0.000 0.464 17 G N 2.609 111.427 108.800 0.030 0.000 2.782 17 G HA2 -0.262 3.686 3.960 -0.020 0.000 0.228 17 G HA3 -0.262 3.686 3.960 -0.020 0.000 0.228 17 G C -0.081 174.846 174.900 0.046 0.000 1.372 17 G CA -0.335 44.795 45.100 0.050 0.000 0.862 17 G HN 0.723 nan 8.290 nan 0.000 0.547 18 R N -0.011 120.526 120.500 0.062 0.000 2.362 18 R HA 0.173 4.501 4.340 -0.020 0.000 0.227 18 R C 1.598 177.952 176.300 0.089 0.000 0.905 18 R CA 0.870 57.008 56.100 0.062 0.000 1.067 18 R CB 0.467 30.801 30.300 0.058 0.000 1.078 18 R HN 0.695 nan 8.270 nan 0.000 0.516 19 E N -0.903 119.369 120.200 0.120 0.000 2.473 19 E HA 0.059 4.397 4.350 -0.020 0.000 0.204 19 E C -0.696 176.042 176.600 0.230 0.000 0.994 19 E CA 0.128 56.630 56.400 0.170 0.000 0.945 19 E CB 0.623 30.432 29.700 0.183 0.000 0.990 19 E HN 0.040 nan 8.360 nan 0.000 0.493 20 Y N -0.079 120.218 120.300 -0.006 0.000 2.553 20 Y HA 0.626 5.164 4.550 -0.020 0.000 0.347 20 Y C -0.624 175.166 175.900 -0.183 0.000 1.019 20 Y CA -0.677 57.334 58.100 -0.147 0.000 1.032 20 Y CB 2.321 40.659 38.460 -0.203 0.000 1.284 20 Y HN -0.085 nan 8.280 nan 0.000 0.466 21 G N 3.206 111.235 108.800 -1.284 0.000 2.596 21 G HA2 0.421 4.369 3.960 -0.020 0.000 0.296 21 G HA3 0.421 4.369 3.960 -0.020 0.000 0.296 21 G C -2.221 171.835 174.900 -1.407 0.000 1.513 21 G CA -0.967 43.432 45.100 -1.169 0.000 0.851 21 G HN 0.510 nan 8.290 nan 0.000 0.548 22 E N 0.638 120.136 120.200 -1.170 0.000 2.165 22 E HA 0.490 4.828 4.350 -0.020 0.000 0.266 22 E C -1.261 174.940 176.600 -0.665 0.000 0.889 22 E CA -0.527 55.468 56.400 -0.675 0.000 0.756 22 E CB 1.896 31.393 29.700 -0.337 0.000 1.131 22 E HN 0.285 nan 8.360 nan 0.000 0.411 23 F N 1.642 121.525 119.950 -0.112 0.000 2.426 23 F HA 0.399 4.913 4.527 -0.021 0.000 0.348 23 F C 0.023 175.874 175.800 0.085 0.000 1.124 23 F CA -1.060 56.936 58.000 -0.005 0.000 1.008 23 F CB 0.938 40.025 39.000 0.146 0.000 1.139 23 F HN 0.057 nan 8.300 nan 0.000 0.452 24 V N 4.175 124.223 119.914 0.223 0.000 2.815 24 V HA 0.645 4.753 4.120 -0.020 0.000 0.314 24 V C -1.070 175.184 176.094 0.267 0.000 1.064 24 V CA -0.843 61.574 62.300 0.195 0.000 0.952 24 V CB 2.318 34.198 31.823 0.095 0.000 1.020 24 V HN 0.568 nan 8.190 nan 0.000 0.439 25 L N 3.752 125.091 121.223 0.193 0.000 2.476 25 L HA 0.755 5.083 4.340 -0.020 0.000 0.269 25 L C -0.705 176.218 176.870 0.090 0.000 0.965 25 L CA -0.053 54.888 54.840 0.169 0.000 0.845 25 L CB 1.549 43.674 42.059 0.109 0.000 1.259 25 L HN 1.013 nan 8.230 nan 0.000 0.403 26 E N 5.031 125.277 120.200 0.075 0.000 2.409 26 E HA 0.559 4.897 4.350 -0.020 0.000 0.280 26 E C -3.210 173.409 176.600 0.032 0.000 1.079 26 E CA -1.743 54.684 56.400 0.044 0.000 0.840 26 E CB 2.111 31.839 29.700 0.046 0.000 1.309 26 E HN 0.278 nan 8.360 nan 0.000 0.447 27 P HA 0.224 nan 4.420 nan 0.000 0.279 27 P C -0.691 176.603 177.300 -0.010 0.000 1.239 27 P CA -0.362 62.742 63.100 0.007 0.000 0.789 27 P CB 1.040 32.740 31.700 -0.001 0.000 0.933 28 L N 1.633 122.856 121.223 -0.001 0.000 2.362 28 L HA 0.375 4.703 4.340 -0.020 0.000 0.271 28 L C 0.519 177.384 176.870 -0.008 0.000 1.002 28 L CA -1.080 53.751 54.840 -0.015 0.000 0.818 28 L CB 2.260 44.337 42.059 0.030 0.000 1.298 28 L HN 0.343 nan 8.230 nan 0.000 0.420 29 E N 3.224 123.376 120.200 -0.079 0.000 2.373 29 E HA 0.045 4.383 4.350 -0.020 0.000 0.267 29 E C -0.033 176.678 176.600 0.185 0.000 1.032 29 E CA -0.130 56.254 56.400 -0.026 0.000 0.889 29 E CB 0.592 30.165 29.700 -0.213 0.000 0.984 29 E HN 0.371 nan 8.360 nan 0.000 0.425 30 R N 3.085 123.674 120.500 0.148 0.000 2.478 30 R HA -0.108 4.220 4.340 -0.020 0.000 0.281 30 R C 0.881 177.308 176.300 0.212 0.000 0.939 30 R CA 1.408 57.599 56.100 0.151 0.000 1.120 30 R CB -0.529 29.831 30.300 0.099 0.000 0.885 30 R HN 0.829 nan 8.270 nan 0.000 0.415 31 G N 3.855 112.727 108.800 0.120 0.000 2.417 31 G HA2 -0.374 3.574 3.960 -0.020 0.000 0.233 31 G HA3 -0.374 3.574 3.960 -0.020 0.000 0.233 31 G C 0.664 175.529 174.900 -0.059 0.000 1.103 31 G CA 0.352 45.459 45.100 0.013 0.000 0.647 31 G HN 0.596 nan 8.290 nan 0.000 0.512 32 F N 1.971 121.905 119.950 -0.026 0.000 2.126 32 F HA 0.072 4.587 4.527 -0.019 0.000 0.299 32 F C 2.942 178.701 175.800 -0.069 0.000 1.096 32 F CA 2.167 60.138 58.000 -0.049 0.000 1.255 32 F CB -0.867 38.102 39.000 -0.052 0.000 0.997 32 F HN 0.369 nan 8.300 nan 0.000 0.479 33 G N 0.353 109.221 108.800 0.114 0.000 2.574 33 G HA2 -0.287 3.661 3.960 -0.020 0.000 0.220 33 G HA3 -0.287 3.661 3.960 -0.020 0.000 0.220 33 G C 1.787 176.636 174.900 -0.084 0.000 1.173 33 G CA 1.825 46.935 45.100 0.018 0.000 0.772 33 G HN 0.280 nan 8.290 nan 0.000 0.585 34 V N 0.852 120.753 119.914 -0.023 0.000 2.237 34 V HA -0.195 3.913 4.120 -0.020 0.000 0.245 34 V C 3.062 179.083 176.094 -0.121 0.000 1.046 34 V CA 2.419 64.708 62.300 -0.019 0.000 1.007 34 V CB -1.440 30.401 31.823 0.030 0.000 0.638 34 V HN 0.424 nan 8.190 nan 0.000 0.445 35 T N 0.542 114.996 114.554 -0.168 0.000 2.792 35 T HA -0.224 4.114 4.350 -0.020 0.000 0.268 35 T C 1.608 176.197 174.700 -0.185 0.000 1.059 35 T CA 1.955 63.902 62.100 -0.254 0.000 1.136 35 T CB -0.318 68.213 68.868 -0.563 0.000 0.846 35 T HN 0.335 nan 8.240 nan 0.000 0.489 36 L N -0.484 120.637 121.223 -0.170 0.000 2.379 36 L HA 0.335 4.663 4.340 -0.020 0.000 0.190 36 L C 2.984 179.678 176.870 -0.293 0.000 1.111 36 L CA 0.709 55.441 54.840 -0.180 0.000 0.820 36 L CB -1.230 40.748 42.059 -0.136 0.000 1.046 36 L HN 0.238 nan 8.230 nan 0.000 0.485 37 G N 0.802 109.286 108.800 -0.527 0.000 2.802 37 G HA2 -0.477 3.471 3.960 -0.020 0.000 0.222 37 G HA3 -0.477 3.471 3.960 -0.020 0.000 0.222 37 G C 1.226 175.810 174.900 -0.526 0.000 1.248 37 G CA 1.797 46.303 45.100 -0.989 0.000 0.787 37 G HN 0.426 nan 8.290 nan 0.000 0.643 38 N N 1.705 120.232 118.700 -0.288 0.000 2.096 38 N HA -0.158 4.570 4.740 -0.020 0.000 0.198 38 N C 0.026 175.540 175.510 0.007 0.000 1.017 38 N CA 2.799 55.892 53.050 0.071 0.000 0.889 38 N CB -1.207 37.327 38.487 0.078 0.000 1.081 38 N HN 0.268 nan 8.380 nan 0.000 0.549 39 P HA -0.152 nan 4.420 nan 0.000 0.214 39 P C 1.638 178.909 177.300 -0.048 0.000 1.169 39 P CA 1.468 64.537 63.100 -0.051 0.000 0.908 39 P CB -0.139 31.516 31.700 -0.075 0.000 0.791 40 L N -0.893 120.281 121.223 -0.083 0.000 1.951 40 L HA -0.283 4.045 4.340 -0.020 0.000 0.222 40 L C 2.801 179.652 176.870 -0.031 0.000 1.078 40 L CA 2.120 56.913 54.840 -0.079 0.000 0.778 40 L CB -1.075 40.904 42.059 -0.135 0.000 0.893 40 L HN -0.097 nan 8.230 nan 0.000 0.436 41 R N 0.380 120.879 120.500 -0.002 0.000 2.196 41 R HA -0.317 4.011 4.340 -0.020 0.000 0.244 41 R C 2.400 178.741 176.300 0.069 0.000 1.121 41 R CA 2.662 58.814 56.100 0.088 0.000 0.930 41 R CB -0.473 29.959 30.300 0.219 0.000 0.890 41 R HN 0.329 nan 8.270 nan 0.000 0.435 42 R N 0.157 120.691 120.500 0.057 0.000 2.179 42 R HA -0.232 4.096 4.340 -0.020 0.000 0.238 42 R C 2.547 178.866 176.300 0.030 0.000 1.119 42 R CA 2.536 58.660 56.100 0.040 0.000 0.915 42 R CB -1.054 29.256 30.300 0.017 0.000 0.870 42 R HN 0.407 nan 8.270 nan 0.000 0.432 43 I N 1.447 122.024 120.570 0.012 0.000 2.113 43 I HA -0.338 3.820 4.170 -0.020 0.000 0.242 43 I C 2.521 178.652 176.117 0.024 0.000 1.064 43 I CA 1.607 62.914 61.300 0.013 0.000 1.320 43 I CB -0.639 37.364 38.000 0.005 0.000 1.028 43 I HN 0.170 nan 8.210 nan 0.000 0.406 44 L N 0.135 121.371 121.223 0.022 0.000 2.283 44 L HA -0.226 4.102 4.340 -0.020 0.000 0.217 44 L C 1.792 178.697 176.870 0.059 0.000 1.104 44 L CA 1.307 56.166 54.840 0.032 0.000 0.772 44 L CB -0.513 41.566 42.059 0.034 0.000 0.899 44 L HN 0.395 nan 8.230 nan 0.000 0.439 45 L N -2.433 118.828 121.223 0.063 0.000 3.016 45 L HA 0.165 4.493 4.340 -0.020 0.000 0.267 45 L C 1.521 178.434 176.870 0.070 0.000 1.182 45 L CA 0.229 55.115 54.840 0.078 0.000 0.997 45 L CB 0.327 42.436 42.059 0.083 0.000 1.354 45 L HN 0.157 nan 8.230 nan 0.000 0.569 46 S N -2.936 112.796 115.700 0.053 0.000 2.769 46 S HA 0.126 4.584 4.470 -0.020 0.000 0.258 46 S C 0.963 175.584 174.600 0.034 0.000 1.080 46 S CA -0.075 58.153 58.200 0.045 0.000 0.943 46 S CB 0.433 63.651 63.200 0.031 0.000 0.893 46 S HN 0.081 nan 8.310 nan 0.000 0.490 47 S N 1.576 117.294 115.700 0.030 0.000 2.668 47 S HA 0.537 4.995 4.470 -0.020 0.000 0.244 47 S C -0.916 173.693 174.600 0.015 0.000 1.140 47 S CA -0.418 57.797 58.200 0.025 0.000 1.134 47 S CB 0.032 63.259 63.200 0.046 0.000 0.954 47 S HN 0.327 nan 8.310 nan 0.000 0.490 48 I N 4.058 124.638 120.570 0.015 0.000 2.382 48 I HA 0.396 4.554 4.170 -0.020 0.000 0.286 48 I C -2.206 173.907 176.117 -0.006 0.000 1.002 48 I CA -2.537 58.768 61.300 0.009 0.000 1.135 48 I CB 1.119 39.135 38.000 0.026 0.000 1.288 48 I HN 0.035 nan 8.210 nan 0.000 0.448 49 P HA 0.184 nan 4.420 nan 0.000 0.266 49 P C -0.176 177.096 177.300 -0.047 0.000 1.180 49 P CA 0.148 63.206 63.100 -0.069 0.000 0.765 49 P CB 0.590 32.252 31.700 -0.063 0.000 0.806 50 G N 0.337 109.087 108.800 -0.083 0.000 2.596 50 G HA2 0.478 4.426 3.960 -0.020 0.000 0.296 50 G HA3 0.478 4.426 3.960 -0.020 0.000 0.296 50 G C -0.980 173.951 174.900 0.052 0.000 1.513 50 G CA -0.516 44.587 45.100 0.006 0.000 0.851 50 G HN 0.680 nan 8.290 nan 0.000 0.548 51 T N -1.323 113.237 114.554 0.011 0.000 2.875 51 T HA 0.871 5.209 4.350 -0.020 0.000 0.284 51 T C 0.114 174.862 174.700 0.079 0.000 0.995 51 T CA 0.167 62.253 62.100 -0.023 0.000 1.060 51 T CB 1.833 70.610 68.868 -0.152 0.000 0.967 51 T HN 2.089 nan 8.240 nan 0.000 0.476 52 A N 2.522 125.363 122.820 0.036 0.000 2.547 52 A HA 0.612 4.920 4.320 -0.020 0.000 0.297 52 A C -0.445 177.005 177.584 -0.223 0.000 1.056 52 A CA -0.963 50.918 52.037 -0.261 0.000 0.688 52 A CB 1.520 19.980 19.000 -0.899 0.000 1.282 52 A HN 0.921 nan 8.150 nan 0.000 0.400 53 V N 3.153 122.952 119.914 -0.191 0.000 2.420 53 V HA 0.089 4.197 4.120 -0.020 0.000 0.274 53 V C 1.342 177.354 176.094 -0.136 0.000 1.003 53 V CA 1.184 63.413 62.300 -0.117 0.000 1.092 53 V CB -0.316 31.451 31.823 -0.094 0.000 1.002 53 V HN 1.038 nan 8.190 nan 0.000 0.473 54 T N 3.120 117.643 114.554 -0.052 0.000 2.684 54 T HA 0.041 4.379 4.350 -0.020 0.000 0.253 54 T C 0.706 175.462 174.700 0.094 0.000 1.057 54 T CA 1.140 63.257 62.100 0.029 0.000 1.162 54 T CB 0.104 69.035 68.868 0.106 0.000 0.868 54 T HN 0.790 nan 8.240 nan 0.000 0.409 55 S N 0.134 115.875 115.700 0.068 0.000 2.533 55 S HA 0.699 5.157 4.470 -0.020 0.000 0.271 55 S C -1.195 173.442 174.600 0.062 0.000 1.143 55 S CA -0.978 57.252 58.200 0.050 0.000 0.891 55 S CB 2.030 65.253 63.200 0.037 0.000 1.105 55 S HN 0.106 nan 8.310 nan 0.000 0.468 56 V N 2.085 122.037 119.914 0.064 0.000 3.074 56 V HA 0.783 4.891 4.120 -0.020 0.000 0.314 56 V C -1.358 174.826 176.094 0.149 0.000 1.117 56 V CA -0.807 61.551 62.300 0.098 0.000 1.014 56 V CB 1.886 33.750 31.823 0.069 0.000 1.057 56 V HN 1.015 nan 8.190 nan 0.000 0.438 57 Y N 2.311 122.620 120.300 0.016 0.000 2.534 57 Y HA 0.758 5.295 4.550 -0.021 0.000 0.345 57 Y C -1.566 174.336 175.900 0.004 0.000 1.031 57 Y CA -1.080 57.023 58.100 0.005 0.000 1.022 57 Y CB 1.763 40.227 38.460 0.008 0.000 1.292 57 Y HN 0.589 nan 8.280 nan 0.000 0.459 58 I N 6.464 126.449 120.570 -0.976 0.000 2.499 58 I HA 0.254 4.412 4.170 -0.020 0.000 0.288 58 I C 0.966 176.489 176.117 -0.990 0.000 1.048 58 I CA -0.331 60.520 61.300 -0.749 0.000 1.062 58 I CB 1.753 39.541 38.000 -0.352 0.000 1.238 58 I HN 1.107 nan 8.210 nan 0.000 0.426 59 E N 5.059 124.907 120.200 -0.587 0.000 2.246 59 E HA -0.261 4.077 4.350 -0.020 0.000 0.232 59 E C -0.370 176.126 176.600 -0.173 0.000 1.087 59 E CA 2.059 58.310 56.400 -0.247 0.000 0.964 59 E CB 0.172 29.814 29.700 -0.096 0.000 0.827 59 E HN 0.591 nan 8.360 nan 0.000 0.476 60 D N 0.499 120.793 120.400 -0.177 0.000 2.454 60 D HA 0.314 4.942 4.640 -0.020 0.000 0.247 60 D C -1.053 175.179 176.300 -0.113 0.000 1.129 60 D CA -0.159 53.785 54.000 -0.093 0.000 0.877 60 D CB 1.693 42.460 40.800 -0.055 0.000 1.082 60 D HN 0.051 nan 8.370 nan 0.000 0.537 61 V N 2.547 122.411 119.914 -0.082 0.000 3.178 61 V HA 0.420 4.528 4.120 -0.020 0.000 0.302 61 V C -0.831 175.271 176.094 0.013 0.000 1.262 61 V CA -0.511 61.749 62.300 -0.067 0.000 1.030 61 V CB 2.545 34.294 31.823 -0.124 0.000 1.074 61 V HN 0.404 nan 8.190 nan 0.000 0.438 62 L N 2.418 123.650 121.223 0.015 0.000 3.194 62 L HA 0.531 4.859 4.340 -0.020 0.000 0.183 62 L C 0.147 177.118 176.870 0.168 0.000 1.359 62 L CA -0.486 54.434 54.840 0.133 0.000 1.759 62 L CB -0.132 42.066 42.059 0.231 0.000 1.854 62 L HN 0.834 nan 8.230 nan 0.000 0.906 63 H N -0.370 118.703 119.070 0.005 0.000 2.754 63 H HA 0.186 4.729 4.556 -0.021 0.000 0.352 63 H C -0.073 175.164 175.328 -0.151 0.000 1.213 63 H CA -0.719 55.306 56.048 -0.037 0.000 1.244 63 H CB 0.576 30.371 29.762 0.055 0.000 1.843 63 H HN 0.391 nan 8.280 nan 0.000 0.587 64 E N 0.272 120.267 120.200 -0.342 0.000 2.401 64 E HA -0.087 4.251 4.350 -0.020 0.000 0.199 64 E C -0.251 175.936 176.600 -0.688 0.000 1.023 64 E CA 0.956 57.011 56.400 -0.575 0.000 0.859 64 E CB -0.363 28.900 29.700 -0.729 0.000 0.780 64 E HN 0.445 nan 8.360 nan 0.000 0.523 65 F N 1.124 120.979 119.950 -0.158 0.000 2.837 65 F HA 0.313 4.826 4.527 -0.024 0.000 0.298 65 F C 0.840 176.388 175.800 -0.420 0.000 1.161 65 F CA -0.778 57.137 58.000 -0.142 0.000 1.353 65 F CB 0.792 39.893 39.000 0.169 0.000 0.951 65 F HN -0.077 nan 8.300 nan 0.000 0.508 66 S N -0.588 114.827 115.700 -0.475 0.000 2.690 66 S HA 0.669 5.127 4.470 -0.020 0.000 0.285 66 S C 0.107 174.625 174.600 -0.137 0.000 1.135 66 S CA -0.158 57.827 58.200 -0.358 0.000 1.020 66 S CB 1.677 64.649 63.200 -0.380 0.000 1.159 66 S HN 0.206 nan 8.310 nan 0.000 0.534 67 T N -0.291 114.212 114.554 -0.085 0.000 2.693 67 T HA 0.747 5.085 4.350 -0.020 0.000 0.278 67 T C -1.605 173.068 174.700 -0.045 0.000 0.994 67 T CA -0.647 61.425 62.100 -0.046 0.000 1.033 67 T CB 0.701 69.559 68.868 -0.016 0.000 1.342 67 T HN 0.721 nan 8.240 nan 0.000 0.538 68 I N 0.453 121.005 120.570 -0.030 0.000 2.680 68 I HA 0.611 4.769 4.170 -0.020 0.000 0.291 68 I C -3.052 173.053 176.117 -0.019 0.000 1.244 68 I CA -2.438 58.844 61.300 -0.030 0.000 1.042 68 I CB 2.628 40.605 38.000 -0.038 0.000 1.277 68 I HN 0.391 nan 8.210 nan 0.000 0.423 69 P HA 0.290 nan 4.420 nan 0.000 0.287 69 P C 0.699 177.991 177.300 -0.013 0.000 1.270 69 P CA 0.217 63.310 63.100 -0.011 0.000 0.844 69 P CB 1.744 33.438 31.700 -0.010 0.000 1.068 70 G N 0.716 109.511 108.800 -0.009 0.000 2.180 70 G HA2 -0.191 3.757 3.960 -0.020 0.000 0.263 70 G HA3 -0.191 3.757 3.960 -0.020 0.000 0.263 70 G C -0.112 174.783 174.900 -0.009 0.000 0.989 70 G CA 0.408 45.503 45.100 -0.008 0.000 0.692 70 G HN 0.591 nan 8.290 nan 0.000 0.526 71 V N -0.080 119.829 119.914 -0.008 0.000 2.757 71 V HA 0.349 4.457 4.120 -0.020 0.000 0.262 71 V C 1.138 177.231 176.094 -0.002 0.000 0.971 71 V CA -0.362 61.933 62.300 -0.007 0.000 0.906 71 V CB 1.179 32.990 31.823 -0.019 0.000 1.056 71 V HN 0.182 nan 8.190 nan 0.000 0.489 72 K N 1.871 122.276 120.400 0.008 0.000 2.074 72 K HA -0.109 4.199 4.320 -0.020 0.000 0.209 72 K C 0.823 177.430 176.600 0.012 0.000 1.048 72 K CA 1.427 57.721 56.287 0.011 0.000 0.926 72 K CB 0.273 32.783 32.500 0.017 0.000 0.713 72 K HN 0.704 nan 8.250 nan 0.000 0.444 73 E N 1.983 122.194 120.200 0.018 0.000 2.537 73 E HA -0.143 4.195 4.350 -0.020 0.000 0.269 73 E C -0.084 176.516 176.600 0.001 0.000 1.038 73 E CA 0.461 56.870 56.400 0.017 0.000 0.977 73 E CB 0.116 29.823 29.700 0.012 0.000 0.973 73 E HN 0.301 nan 8.360 nan 0.000 0.456 74 D N 0.338 120.740 120.400 0.003 0.000 2.181 74 D HA 0.135 4.763 4.640 -0.020 0.000 0.248 74 D C 0.969 177.254 176.300 -0.024 0.000 1.020 74 D CA -0.652 53.345 54.000 -0.005 0.000 0.891 74 D CB 1.287 42.095 40.800 0.013 0.000 1.187 74 D HN 0.038 nan 8.370 nan 0.000 0.443 75 V N 2.988 122.873 119.914 -0.048 0.000 2.227 75 V HA -0.294 3.814 4.120 -0.020 0.000 0.249 75 V C 2.438 178.490 176.094 -0.071 0.000 1.046 75 V CA 2.055 64.306 62.300 -0.082 0.000 1.015 75 V CB -0.917 30.822 31.823 -0.140 0.000 0.648 75 V HN 0.642 nan 8.190 nan 0.000 0.460 76 V N 0.164 120.034 119.914 -0.075 0.000 2.453 76 V HA -0.293 3.815 4.120 -0.020 0.000 0.252 76 V C 2.480 178.566 176.094 -0.014 0.000 1.068 76 V CA 2.273 64.542 62.300 -0.052 0.000 1.070 76 V CB -0.918 30.894 31.823 -0.018 0.000 0.664 76 V HN 0.724 nan 8.190 nan 0.000 0.461 77 E N 1.282 121.481 120.200 -0.001 0.000 2.013 77 E HA -0.247 4.091 4.350 -0.020 0.000 0.202 77 E C 1.929 178.529 176.600 0.002 0.000 1.018 77 E CA 2.281 58.688 56.400 0.011 0.000 0.834 77 E CB -0.563 29.147 29.700 0.016 0.000 0.770 77 E HN 0.552 nan 8.360 nan 0.000 0.459 78 I N 0.559 121.121 120.570 -0.012 0.000 2.208 78 I HA -0.281 3.877 4.170 -0.020 0.000 0.245 78 I C 2.553 178.658 176.117 -0.021 0.000 1.097 78 I CA 1.207 62.493 61.300 -0.023 0.000 1.363 78 I CB -0.484 37.494 38.000 -0.037 0.000 1.051 78 I HN 0.206 nan 8.210 nan 0.000 0.413 79 I N 0.884 121.438 120.570 -0.027 0.000 2.143 79 I HA -0.371 3.787 4.170 -0.020 0.000 0.245 79 I C 2.543 178.651 176.117 -0.014 0.000 1.068 79 I CA 1.795 63.079 61.300 -0.027 0.000 1.326 79 I CB -0.469 37.506 38.000 -0.041 0.000 1.028 79 I HN 0.261 nan 8.210 nan 0.000 0.412 80 L N 0.075 121.296 121.223 -0.003 0.000 2.012 80 L HA -0.234 4.094 4.340 -0.020 0.000 0.210 80 L C 2.084 178.957 176.870 0.005 0.000 1.073 80 L CA 1.800 56.646 54.840 0.009 0.000 0.748 80 L CB -1.033 41.038 42.059 0.019 0.000 0.891 80 L HN 0.271 nan 8.230 nan 0.000 0.431 81 N N 0.170 118.871 118.700 0.002 0.000 2.322 81 N HA -0.190 4.538 4.740 -0.020 0.000 0.189 81 N C 1.720 177.225 175.510 -0.008 0.000 1.012 81 N CA 1.180 54.230 53.050 -0.002 0.000 0.880 81 N CB -0.249 38.222 38.487 -0.027 0.000 0.967 81 N HN 0.358 nan 8.380 nan 0.000 0.439 82 L N -0.370 120.845 121.223 -0.014 0.000 2.249 82 L HA 0.080 4.408 4.340 -0.020 0.000 0.207 82 L C 1.791 178.640 176.870 -0.035 0.000 1.090 82 L CA 0.649 55.474 54.840 -0.025 0.000 0.802 82 L CB -0.312 41.733 42.059 -0.023 0.000 0.947 82 L HN 0.030 nan 8.230 nan 0.000 0.453 83 K N 0.556 120.940 120.400 -0.027 0.000 2.152 83 K HA -0.138 4.170 4.320 -0.020 0.000 0.206 83 K C 1.894 178.485 176.600 -0.014 0.000 1.048 83 K CA 1.079 57.348 56.287 -0.031 0.000 0.933 83 K CB -0.070 32.428 32.500 -0.003 0.000 0.721 83 K HN 0.299 nan 8.250 nan 0.000 0.447 84 E N 0.984 121.183 120.200 -0.001 0.000 2.268 84 E HA -0.124 4.214 4.350 -0.020 0.000 0.195 84 E C 0.757 177.360 176.600 0.005 0.000 0.995 84 E CA 0.216 56.623 56.400 0.012 0.000 0.836 84 E CB -0.385 29.327 29.700 0.020 0.000 0.763 84 E HN 0.143 nan 8.360 nan 0.000 0.491 85 L N 1.243 122.457 121.223 -0.016 0.000 2.525 85 L HA 0.058 4.386 4.340 -0.020 0.000 0.278 85 L C -0.284 176.577 176.870 -0.016 0.000 1.218 85 L CA 0.203 55.026 54.840 -0.028 0.000 0.878 85 L CB 0.835 42.853 42.059 -0.069 0.000 1.127 85 L HN -0.193 nan 8.230 nan 0.000 0.492 86 V N 6.687 126.600 119.914 -0.002 0.000 2.733 86 V HA 0.812 4.920 4.120 -0.020 0.000 0.306 86 V C -0.732 175.381 176.094 0.033 0.000 1.084 86 V CA 0.305 62.618 62.300 0.022 0.000 0.905 86 V CB 2.060 33.905 31.823 0.037 0.000 1.010 86 V HN 1.018 nan 8.190 nan 0.000 0.424 87 V N 4.016 123.970 119.914 0.066 0.000 3.065 87 V HA 0.790 4.898 4.120 -0.020 0.000 0.312 87 V C -0.874 175.321 176.094 0.168 0.000 1.412 87 V CA -1.141 61.219 62.300 0.100 0.000 1.039 87 V CB 2.194 34.080 31.823 0.105 0.000 1.077 87 V HN 0.917 nan 8.190 nan 0.000 0.473 88 R N -0.497 120.136 120.500 0.220 0.000 2.771 88 R HA 0.685 5.013 4.340 -0.020 0.000 0.274 88 R C -2.146 174.416 176.300 0.436 0.000 0.987 88 R CA -0.471 55.803 56.100 0.290 0.000 0.908 88 R CB 2.376 32.764 30.300 0.146 0.000 1.213 88 R HN 0.648 nan 8.270 nan 0.000 0.468 89 F N 3.068 123.024 119.950 0.010 0.000 2.451 89 F HA 0.304 4.820 4.527 -0.019 0.000 0.367 89 F C 1.109 176.914 175.800 0.007 0.000 1.100 89 F CA -0.882 57.123 58.000 0.008 0.000 1.171 89 F CB 0.821 39.826 39.000 0.008 0.000 1.405 89 F HN 0.370 nan 8.300 nan 0.000 0.482 90 L N 0.698 121.993 121.223 0.121 0.000 2.265 90 L HA -0.120 4.208 4.340 -0.020 0.000 0.215 90 L C 1.091 178.003 176.870 0.070 0.000 1.117 90 L CA 0.890 55.776 54.840 0.077 0.000 0.782 90 L CB -0.312 41.769 42.059 0.037 0.000 0.914 90 L HN 0.494 nan 8.230 nan 0.000 0.441 91 N N 1.110 119.856 118.700 0.076 0.000 2.414 91 N HA 0.143 4.871 4.740 -0.020 0.000 0.256 91 N C -2.051 173.519 175.510 0.099 0.000 1.029 91 N CA -1.560 51.529 53.050 0.064 0.000 0.948 91 N CB 1.535 40.042 38.487 0.034 0.000 1.102 91 N HN -0.166 nan 8.380 nan 0.000 0.496 92 P HA 0.096 nan 4.420 nan 0.000 0.263 92 P C -0.186 177.146 177.300 0.053 0.000 1.386 92 P CA 0.369 63.504 63.100 0.058 0.000 0.797 92 P CB 0.377 32.097 31.700 0.034 0.000 1.381 93 S N -1.372 114.370 115.700 0.069 0.000 2.599 93 S HA 0.161 4.619 4.470 -0.020 0.000 0.236 93 S C 0.671 175.321 174.600 0.084 0.000 1.077 93 S CA -0.222 58.013 58.200 0.057 0.000 0.906 93 S CB -0.175 63.049 63.200 0.040 0.000 0.804 93 S HN 0.103 nan 8.310 nan 0.000 0.497 94 L N 3.414 124.720 121.223 0.139 0.000 2.615 94 L HA 0.059 4.387 4.340 -0.020 0.000 0.271 94 L C 1.077 178.089 176.870 0.238 0.000 1.183 94 L CA 0.016 54.983 54.840 0.212 0.000 0.933 94 L CB 0.258 42.492 42.059 0.291 0.000 1.199 94 L HN 0.215 nan 8.230 nan 0.000 0.487 95 Q N 1.606 121.496 119.800 0.150 0.000 2.247 95 Q HA 0.192 4.520 4.340 -0.020 0.000 0.211 95 Q C 0.434 176.496 176.000 0.104 0.000 0.861 95 Q CA 0.176 56.026 55.803 0.078 0.000 0.949 95 Q CB 1.264 30.023 28.738 0.034 0.000 1.115 95 Q HN 0.779 nan 8.270 nan 0.000 0.507 96 T N -1.280 113.398 114.554 0.206 0.000 2.886 96 T HA 0.463 4.801 4.350 -0.020 0.000 0.341 96 T C -1.744 173.085 174.700 0.215 0.000 1.839 96 T CA -0.450 61.778 62.100 0.213 0.000 1.052 96 T CB 0.867 69.809 68.868 0.125 0.000 1.715 96 T HN -0.137 nan 8.240 nan 0.000 0.504 97 V N 0.970 121.000 119.914 0.192 0.000 3.156 97 V HA 0.838 4.946 4.120 -0.020 0.000 0.306 97 V C -0.898 175.252 176.094 0.093 0.000 1.468 97 V CA -0.950 61.413 62.300 0.104 0.000 1.047 97 V CB 2.219 34.056 31.823 0.023 0.000 1.078 97 V HN 1.081 nan 8.190 nan 0.000 0.468 98 T N 2.356 116.950 114.554 0.067 0.000 3.348 98 T HA 0.462 4.800 4.350 -0.020 0.000 0.328 98 T C -0.960 173.801 174.700 0.101 0.000 0.913 98 T CA -0.258 61.892 62.100 0.084 0.000 1.043 98 T CB 0.588 69.505 68.868 0.083 0.000 1.021 98 T HN 0.428 nan 8.240 nan 0.000 0.461 99 L N 3.741 125.042 121.223 0.129 0.000 2.290 99 L HA 0.484 4.812 4.340 -0.020 0.000 0.284 99 L C 0.043 177.172 176.870 0.431 0.000 1.078 99 L CA -0.776 54.212 54.840 0.247 0.000 0.815 99 L CB 0.930 43.074 42.059 0.141 0.000 1.162 99 L HN 0.425 nan 8.230 nan 0.000 0.435 100 L N 4.560 125.944 121.223 0.269 0.000 2.454 100 L HA 0.698 5.026 4.340 -0.020 0.000 0.256 100 L C -0.702 176.084 176.870 -0.141 0.000 1.136 100 L CA -0.137 54.768 54.840 0.107 0.000 0.804 100 L CB 1.606 43.692 42.059 0.046 0.000 1.181 100 L HN 0.505 nan 8.230 nan 0.000 0.469 101 L N 1.703 122.753 121.223 -0.289 0.000 2.921 101 L HA 0.539 4.867 4.340 -0.020 0.000 0.261 101 L C -2.033 174.660 176.870 -0.296 0.000 0.984 101 L CA -0.435 54.095 54.840 -0.517 0.000 0.951 101 L CB 1.546 42.852 42.059 -1.255 0.000 1.495 101 L HN 0.761 nan 8.230 nan 0.000 0.414 102 K N 2.847 123.099 120.400 -0.247 0.000 2.560 102 K HA 0.828 5.136 4.320 -0.020 0.000 0.276 102 K C -1.767 174.758 176.600 -0.125 0.000 1.025 102 K CA -0.367 55.825 56.287 -0.158 0.000 0.974 102 K CB 0.890 33.324 32.500 -0.110 0.000 1.347 102 K HN 0.855 nan 8.250 nan 0.000 0.447 103 A N 2.227 124.982 122.820 -0.109 0.000 2.524 103 A HA 0.916 5.224 4.320 -0.020 0.000 0.286 103 A C -1.084 176.463 177.584 -0.060 0.000 1.203 103 A CA -0.381 51.609 52.037 -0.078 0.000 0.736 103 A CB 1.474 20.428 19.000 -0.076 0.000 1.322 103 A HN 0.915 nan 8.150 nan 0.000 0.424 104 E N -1.121 119.053 120.200 -0.044 0.000 2.000 104 E HA 0.519 4.857 4.350 -0.020 0.000 0.219 104 E C 0.508 177.094 176.600 -0.023 0.000 1.483 104 E CA -0.212 56.167 56.400 -0.034 0.000 0.979 104 E CB -0.482 29.198 29.700 -0.033 0.000 1.735 104 E HN 2.405 nan 8.360 nan 0.000 0.555 105 G N 1.156 109.945 108.800 -0.019 0.000 2.726 105 G HA2 -0.177 3.771 3.960 -0.020 0.000 0.261 105 G HA3 -0.177 3.771 3.960 -0.020 0.000 0.261 105 G C -2.494 172.401 174.900 -0.009 0.000 1.352 105 G CA -0.003 45.089 45.100 -0.013 0.000 0.906 105 G HN 0.604 nan 8.290 nan 0.000 0.566 106 P HA 0.371 nan 4.420 nan 0.000 0.287 106 P C -0.254 177.047 177.300 0.001 0.000 1.307 106 P CA 0.235 63.334 63.100 -0.001 0.000 0.777 106 P CB 0.865 32.564 31.700 -0.001 0.000 0.883 107 K N 1.649 122.053 120.400 0.006 0.000 2.756 107 K HA 0.485 4.793 4.320 -0.020 0.000 0.286 107 K C -1.516 175.100 176.600 0.026 0.000 1.029 107 K CA -1.005 55.288 56.287 0.012 0.000 0.791 107 K CB 1.062 33.565 32.500 0.005 0.000 1.481 107 K HN 0.298 nan 8.250 nan 0.000 0.360 108 E N 0.329 120.551 120.200 0.038 0.000 2.355 108 E HA 0.624 4.962 4.350 -0.020 0.000 0.261 108 E C -1.606 175.033 176.600 0.066 0.000 0.943 108 E CA -1.173 55.273 56.400 0.076 0.000 0.806 108 E CB 2.520 32.271 29.700 0.085 0.000 1.286 108 E HN 0.368 nan 8.360 nan 0.000 0.424 109 V N 2.243 122.212 119.914 0.092 0.000 2.733 109 V HA 0.408 4.516 4.120 -0.020 0.000 0.306 109 V C -0.451 175.673 176.094 0.049 0.000 1.084 109 V CA -1.009 61.313 62.300 0.037 0.000 0.905 109 V CB 1.712 33.521 31.823 -0.023 0.000 1.010 109 V HN 0.583 nan 8.190 nan 0.000 0.424 110 K N 1.659 122.096 120.400 0.062 0.000 2.288 110 K HA 0.774 5.082 4.320 -0.020 0.000 0.234 110 K C 1.239 177.893 176.600 0.090 0.000 1.037 110 K CA -0.074 56.260 56.287 0.078 0.000 0.914 110 K CB 1.879 34.428 32.500 0.082 0.000 1.197 110 K HN 0.628 nan 8.250 nan 0.000 0.471 111 A N 1.342 124.223 122.820 0.101 0.000 1.835 111 A HA -0.229 4.079 4.320 -0.020 0.000 0.215 111 A C 1.988 179.685 177.584 0.188 0.000 1.199 111 A CA 2.398 54.521 52.037 0.143 0.000 0.615 111 A CB -0.780 18.267 19.000 0.078 0.000 0.838 111 A HN 0.863 nan 8.150 nan 0.000 0.444 112 R N 0.172 120.744 120.500 0.120 0.000 2.224 112 R HA -0.334 3.994 4.340 -0.020 0.000 0.255 112 R C 1.255 177.629 176.300 0.123 0.000 1.130 112 R CA 2.467 58.631 56.100 0.107 0.000 0.957 112 R CB -1.833 28.508 30.300 0.069 0.000 0.907 112 R HN 0.407 nan 8.270 nan 0.000 0.446 113 D N 0.401 120.854 120.400 0.089 0.000 2.311 113 D HA -0.163 4.465 4.640 -0.020 0.000 0.204 113 D C 0.567 176.864 176.300 -0.003 0.000 1.000 113 D CA 1.184 55.200 54.000 0.026 0.000 0.910 113 D CB -0.355 40.437 40.800 -0.013 0.000 0.900 113 D HN 0.147 nan 8.370 nan 0.000 0.463 114 F N 0.025 119.972 119.950 -0.005 0.000 2.587 114 F HA 0.029 4.544 4.527 -0.020 0.000 0.327 114 F C 0.734 176.530 175.800 -0.006 0.000 1.232 114 F CA -0.661 57.335 58.000 -0.006 0.000 1.353 114 F CB 0.292 39.290 39.000 -0.003 0.000 1.156 114 F HN -0.149 nan 8.300 nan 0.000 0.599 115 L N 5.643 126.995 121.223 0.215 0.000 2.515 115 L HA 0.269 4.597 4.340 -0.020 0.000 0.281 115 L C -2.321 174.637 176.870 0.147 0.000 1.131 115 L CA -1.720 53.199 54.840 0.132 0.000 0.905 115 L CB -0.730 41.396 42.059 0.113 0.000 1.246 115 L HN 0.241 nan 8.230 nan 0.000 0.463 116 P HA 0.252 nan 4.420 nan 0.000 0.268 116 P C -0.941 176.376 177.300 0.028 0.000 1.208 116 P CA -0.115 63.019 63.100 0.056 0.000 0.777 116 P CB 0.912 32.635 31.700 0.038 0.000 0.875 117 V N 0.264 120.178 119.914 0.000 0.000 3.202 117 V HA 0.523 4.631 4.120 -0.020 0.000 0.306 117 V C 0.849 176.919 176.094 -0.040 0.000 1.283 117 V CA -0.320 61.964 62.300 -0.026 0.000 1.065 117 V CB 1.304 33.094 31.823 -0.055 0.000 1.079 117 V HN 0.609 nan 8.190 nan 0.000 0.448 118 A N 0.582 123.373 122.820 -0.049 0.000 1.994 118 A HA -0.079 4.229 4.320 -0.020 0.000 0.202 118 A C 1.079 178.627 177.584 -0.061 0.000 1.286 118 A CA 1.878 53.888 52.037 -0.045 0.000 0.653 118 A CB -0.799 18.177 19.000 -0.040 0.000 0.926 118 A HN 0.915 nan 8.150 nan 0.000 0.494 119 D N -0.583 119.767 120.400 -0.082 0.000 2.403 119 D HA 0.282 4.910 4.640 -0.020 0.000 0.260 119 D C -0.690 175.518 176.300 -0.153 0.000 1.243 119 D CA 0.338 54.285 54.000 -0.088 0.000 0.918 119 D CB -0.215 40.538 40.800 -0.078 0.000 0.939 119 D HN 0.045 nan 8.370 nan 0.000 0.507 120 V N 0.825 120.650 119.914 -0.148 0.000 2.483 120 V HA 0.293 4.401 4.120 -0.020 0.000 0.297 120 V C -0.196 175.861 176.094 -0.062 0.000 1.027 120 V CA -0.912 61.285 62.300 -0.172 0.000 0.855 120 V CB 2.212 33.884 31.823 -0.252 0.000 0.995 120 V HN 0.024 nan 8.190 nan 0.000 0.424 121 E N 5.115 125.308 120.200 -0.012 0.000 2.224 121 E HA 0.554 4.892 4.350 -0.020 0.000 0.265 121 E C -1.297 175.320 176.600 0.028 0.000 0.878 121 E CA -0.688 55.720 56.400 0.013 0.000 0.759 121 E CB 1.877 31.592 29.700 0.026 0.000 1.164 121 E HN 0.643 nan 8.360 nan 0.000 0.414 122 I N 4.962 125.543 120.570 0.019 0.000 2.472 122 I HA 0.025 4.183 4.170 -0.020 0.000 0.290 122 I C 1.225 177.361 176.117 0.031 0.000 1.016 122 I CA -0.524 60.788 61.300 0.019 0.000 1.348 122 I CB 1.096 39.102 38.000 0.009 0.000 1.417 122 I HN 0.667 nan 8.210 nan 0.000 0.521 123 M N 3.517 123.138 119.600 0.035 0.000 2.412 123 M HA 0.041 4.509 4.480 -0.020 0.000 0.263 123 M C 0.489 176.812 176.300 0.039 0.000 1.122 123 M CA 1.095 56.419 55.300 0.040 0.000 1.179 123 M CB -1.434 31.194 32.600 0.046 0.000 1.335 123 M HN 0.517 nan 8.290 nan 0.000 0.465 124 N N 2.016 120.738 118.700 0.037 0.000 3.234 124 N HA 0.204 4.932 4.740 -0.020 0.000 0.272 124 N C -2.214 173.320 175.510 0.041 0.000 1.254 124 N CA -1.714 51.360 53.050 0.040 0.000 1.087 124 N CB -0.202 38.309 38.487 0.041 0.000 1.356 124 N HN 0.162 nan 8.380 nan 0.000 0.511 125 P HA -0.123 nan 4.420 nan 0.000 0.220 125 P C -0.017 177.317 177.300 0.056 0.000 1.148 125 P CA 1.012 64.141 63.100 0.049 0.000 0.803 125 P CB 0.451 32.178 31.700 0.044 0.000 0.782 126 D N -0.370 120.062 120.400 0.054 0.000 2.319 126 D HA 0.051 4.679 4.640 -0.020 0.000 0.230 126 D C 0.539 176.884 176.300 0.075 0.000 1.094 126 D CA -0.107 53.929 54.000 0.060 0.000 0.856 126 D CB -0.052 40.779 40.800 0.051 0.000 0.915 126 D HN 0.134 nan 8.370 nan 0.000 0.517 127 L N 1.710 122.975 121.223 0.071 0.000 2.418 127 L HA 0.080 4.408 4.340 -0.020 0.000 0.274 127 L C 0.032 176.961 176.870 0.099 0.000 1.135 127 L CA -0.196 54.691 54.840 0.079 0.000 0.870 127 L CB 0.486 42.576 42.059 0.052 0.000 1.154 127 L HN -0.039 nan 8.230 nan 0.000 0.462 128 H N 4.331 123.421 119.070 0.034 0.000 2.732 128 H HA 0.290 4.833 4.556 -0.021 0.000 0.351 128 H C 0.416 175.767 175.328 0.038 0.000 1.090 128 H CA 0.570 56.638 56.048 0.033 0.000 1.431 128 H CB 0.753 30.529 29.762 0.023 0.000 1.447 128 H HN 0.702 nan 8.280 nan 0.000 0.582 129 I N 2.571 122.704 120.570 -0.728 0.000 3.739 129 I HA 0.476 4.634 4.170 -0.020 0.000 0.272 129 I C 0.464 176.189 176.117 -0.653 0.000 1.167 129 I CA 0.448 61.461 61.300 -0.478 0.000 1.386 129 I CB 0.253 38.151 38.000 -0.171 0.000 1.490 129 I HN 0.647 nan 8.210 nan 0.000 0.452 130 A N 0.509 122.917 122.820 -0.688 0.000 2.515 130 A HA 0.645 4.953 4.320 -0.020 0.000 0.292 130 A C -1.056 176.564 177.584 0.059 0.000 1.065 130 A CA -0.182 51.718 52.037 -0.227 0.000 0.641 130 A CB 0.844 19.784 19.000 -0.100 0.000 1.306 130 A HN 0.120 nan 8.150 nan 0.000 0.441 131 T N -0.348 114.282 114.554 0.126 0.000 2.841 131 T HA 0.699 5.037 4.350 -0.020 0.000 0.285 131 T C -0.287 174.439 174.700 0.043 0.000 0.991 131 T CA -0.501 61.664 62.100 0.107 0.000 0.966 131 T CB 0.561 69.501 68.868 0.119 0.000 0.962 131 T HN 0.635 nan 8.240 nan 0.000 0.438 132 L N 2.201 123.438 121.223 0.022 0.000 2.569 132 L HA 0.783 5.111 4.340 -0.020 0.000 0.247 132 L C 0.780 177.653 176.870 0.006 0.000 1.135 132 L CA -0.935 53.908 54.840 0.004 0.000 0.812 132 L CB 0.882 42.934 42.059 -0.010 0.000 1.431 132 L HN 0.986 nan 8.230 nan 0.000 0.499 133 E N -1.564 118.635 120.200 -0.002 0.000 2.000 133 E HA 0.206 4.544 4.350 -0.020 0.000 0.219 133 E C -1.398 175.199 176.600 -0.005 0.000 1.483 133 E CA -0.882 55.517 56.400 -0.001 0.000 0.979 133 E CB 0.449 30.150 29.700 0.001 0.000 1.735 133 E HN 0.188 nan 8.360 nan 0.000 0.555 134 E N 0.553 120.750 120.200 -0.004 0.000 2.493 134 E HA 0.167 4.505 4.350 -0.020 0.000 0.255 134 E C 0.909 177.505 176.600 -0.007 0.000 0.999 134 E CA 1.638 58.035 56.400 -0.005 0.000 0.934 134 E CB 0.417 30.115 29.700 -0.004 0.000 0.940 134 E HN 0.850 nan 8.360 nan 0.000 0.473 135 G N 3.219 112.013 108.800 -0.009 0.000 2.480 135 G HA2 -0.334 3.614 3.960 -0.020 0.000 0.246 135 G HA3 -0.334 3.614 3.960 -0.020 0.000 0.246 135 G C 0.800 175.691 174.900 -0.015 0.000 1.073 135 G CA 0.312 45.405 45.100 -0.011 0.000 0.643 135 G HN 0.813 nan 8.290 nan 0.000 0.525 136 G N 0.669 109.460 108.800 -0.015 0.000 2.192 136 G HA2 0.394 4.342 3.960 -0.020 0.000 0.258 136 G HA3 0.394 4.342 3.960 -0.020 0.000 0.258 136 G C 0.114 174.999 174.900 -0.025 0.000 1.185 136 G CA 0.837 45.925 45.100 -0.019 0.000 0.976 136 G HN 0.791 nan 8.290 nan 0.000 0.446 137 R N 2.376 122.856 120.500 -0.033 0.000 2.628 137 R HA 0.556 4.884 4.340 -0.020 0.000 0.288 137 R C -1.431 174.835 176.300 -0.056 0.000 0.980 137 R CA -0.945 55.130 56.100 -0.042 0.000 0.891 137 R CB 1.499 31.776 30.300 -0.038 0.000 1.188 137 R HN 0.434 nan 8.270 nan 0.000 0.450 138 L N 2.780 123.963 121.223 -0.068 0.000 2.334 138 L HA 0.624 4.952 4.340 -0.020 0.000 0.273 138 L C -1.484 175.326 176.870 -0.100 0.000 1.013 138 L CA -0.261 54.526 54.840 -0.088 0.000 0.816 138 L CB 1.767 43.769 42.059 -0.095 0.000 1.278 138 L HN 0.845 nan 8.230 nan 0.000 0.431 139 N N 4.134 122.764 118.700 -0.117 0.000 3.049 139 N HA 0.530 5.258 4.740 -0.020 0.000 0.241 139 N C -1.291 174.137 175.510 -0.138 0.000 1.323 139 N CA -0.504 52.478 53.050 -0.115 0.000 0.824 139 N CB 0.565 38.998 38.487 -0.090 0.000 1.557 139 N HN 0.762 nan 8.380 nan 0.000 0.612 140 M N 0.563 120.091 119.600 -0.120 0.000 2.704 140 M HA 0.652 5.120 4.480 -0.020 0.000 0.284 140 M C -1.605 174.706 176.300 0.018 0.000 1.275 140 M CA -0.304 54.942 55.300 -0.090 0.000 0.811 140 M CB 1.302 33.854 32.600 -0.080 0.000 1.741 140 M HN 0.291 nan 8.290 nan 0.000 0.458 141 E N 1.044 121.308 120.200 0.108 0.000 2.244 141 E HA 0.571 4.909 4.350 -0.020 0.000 0.260 141 E C -1.375 175.337 176.600 0.186 0.000 0.884 141 E CA -0.763 55.740 56.400 0.171 0.000 0.777 141 E CB 2.655 32.480 29.700 0.209 0.000 1.197 141 E HN 0.511 nan 8.360 nan 0.000 0.416 142 V N 3.886 123.931 119.914 0.219 0.000 2.348 142 V HA 0.220 4.328 4.120 -0.020 0.000 0.270 142 V C 0.352 176.514 176.094 0.113 0.000 1.037 142 V CA -0.639 61.761 62.300 0.167 0.000 0.872 142 V CB 0.794 32.721 31.823 0.173 0.000 1.002 142 V HN 0.483 nan 8.190 nan 0.000 0.464 143 R N 4.532 125.090 120.500 0.097 0.000 2.267 143 R HA 0.459 4.787 4.340 -0.020 0.000 0.319 143 R C -0.870 175.477 176.300 0.079 0.000 1.067 143 R CA 0.160 56.313 56.100 0.088 0.000 0.936 143 R CB 1.048 31.398 30.300 0.085 0.000 1.006 143 R HN 0.492 nan 8.270 nan 0.000 0.452 144 V N 3.424 123.400 119.914 0.103 0.000 3.096 144 V HA 0.565 4.673 4.120 -0.020 0.000 0.319 144 V C 0.024 176.222 176.094 0.173 0.000 1.103 144 V CA -0.760 61.616 62.300 0.126 0.000 1.016 144 V CB 2.110 34.041 31.823 0.180 0.000 1.090 144 V HN 0.763 nan 8.190 nan 0.000 0.449 145 D N 0.125 120.633 120.400 0.180 0.000 2.683 145 D HA 0.223 4.851 4.640 -0.020 0.000 0.246 145 D C -1.386 175.009 176.300 0.157 0.000 1.238 145 D CA -0.656 53.454 54.000 0.183 0.000 0.759 145 D CB 2.606 43.540 40.800 0.222 0.000 1.349 145 D HN 0.564 nan 8.370 nan 0.000 0.426 146 R N 0.830 121.285 120.500 -0.075 0.000 2.357 146 R HA 0.661 4.989 4.340 -0.020 0.000 0.296 146 R C -0.050 175.829 176.300 -0.702 0.000 1.052 146 R CA -0.038 55.874 56.100 -0.313 0.000 0.988 146 R CB 0.871 30.987 30.300 -0.306 0.000 1.025 146 R HN 0.479 nan 8.270 nan 0.000 0.469 147 G N 1.506 109.572 108.800 -1.223 0.000 2.427 147 G HA2 0.420 4.368 3.960 -0.020 0.000 0.306 147 G HA3 0.420 4.368 3.960 -0.020 0.000 0.306 147 G C -1.475 172.744 174.900 -1.135 0.000 1.280 147 G CA -0.127 43.769 45.100 -2.007 0.000 0.837 147 G HN 0.690 nan 8.290 nan 0.000 0.482 148 V N -2.997 116.498 119.914 -0.698 0.000 3.159 148 V HA 0.982 5.090 4.120 -0.020 0.000 0.308 148 V C 0.954 177.130 176.094 0.138 0.000 1.190 148 V CA 0.237 62.475 62.300 -0.104 0.000 1.037 148 V CB 0.921 32.685 31.823 -0.098 0.000 1.060 148 V HN 2.879 nan 8.190 nan 0.000 0.437 149 G N 0.485 109.381 108.800 0.160 0.000 2.692 149 G HA2 -0.227 3.721 3.960 -0.020 0.000 0.248 149 G HA3 -0.227 3.721 3.960 -0.020 0.000 0.248 149 G C -0.951 174.094 174.900 0.242 0.000 1.340 149 G CA 0.622 45.833 45.100 0.183 0.000 0.896 149 G HN 2.049 nan 8.290 nan 0.000 0.570 150 Y N -0.687 119.666 120.300 0.088 0.000 2.320 150 Y HA 0.568 5.116 4.550 -0.002 0.000 0.324 150 Y C 0.337 176.260 175.900 0.038 0.000 1.190 150 Y CA -0.310 57.813 58.100 0.038 0.000 1.215 150 Y CB 1.660 40.132 38.460 0.020 0.000 1.221 150 Y HN 0.619 nan 8.280 nan 0.000 0.486 151 V N 7.280 126.843 119.914 -0.585 0.000 2.524 151 V HA 0.330 4.438 4.120 -0.020 0.000 0.297 151 V C -2.528 173.354 176.094 -0.354 0.000 1.035 151 V CA -1.944 60.166 62.300 -0.316 0.000 0.867 151 V CB 1.629 33.258 31.823 -0.323 0.000 1.004 151 V HN 0.690 nan 8.190 nan 0.000 0.426 152 P HA 0.163 nan 4.420 nan 0.000 0.276 152 P C 0.751 178.187 177.300 0.227 0.000 1.243 152 P CA 0.088 63.276 63.100 0.147 0.000 0.768 152 P CB 1.714 33.537 31.700 0.205 0.000 0.856 153 A N 4.754 127.688 122.820 0.190 0.000 1.927 153 A HA -0.262 4.046 4.320 -0.020 0.000 0.220 153 A C 1.922 179.470 177.584 -0.060 0.000 1.185 153 A CA 2.031 54.152 52.037 0.141 0.000 0.639 153 A CB -1.180 17.839 19.000 0.030 0.000 0.820 153 A HN 0.540 nan 8.150 nan 0.000 0.451 154 E N -0.288 119.932 120.200 0.034 0.000 2.153 154 E HA -0.162 4.176 4.350 -0.020 0.000 0.194 154 E C 1.908 178.526 176.600 0.031 0.000 0.988 154 E CA 1.504 57.915 56.400 0.019 0.000 0.811 154 E CB -0.149 29.585 29.700 0.057 0.000 0.746 154 E HN 0.781 nan 8.360 nan 0.000 0.466 155 K N 1.012 121.480 120.400 0.114 0.000 1.975 155 K HA -0.109 4.199 4.320 -0.020 0.000 0.210 155 K C 0.982 177.665 176.600 0.139 0.000 1.041 155 K CA 1.172 57.542 56.287 0.139 0.000 0.942 155 K CB -0.107 32.498 32.500 0.177 0.000 0.729 155 K HN 0.294 nan 8.250 nan 0.000 0.439 156 H N -0.183 118.902 119.070 0.024 0.000 3.460 156 H HA 0.151 4.694 4.556 -0.022 0.000 0.238 156 H C 0.413 175.752 175.328 0.019 0.000 1.752 156 H CA 0.110 56.173 56.048 0.026 0.000 1.503 156 H CB -0.736 29.046 29.762 0.034 0.000 1.830 156 H HN 0.467 nan 8.280 nan 0.000 0.614 157 G N 2.857 111.601 108.800 -0.093 0.000 3.302 157 G HA2 0.076 4.024 3.960 -0.020 0.000 0.220 157 G HA3 0.076 4.024 3.960 -0.020 0.000 0.220 157 G C 0.422 175.275 174.900 -0.078 0.000 1.297 157 G CA -0.464 44.564 45.100 -0.120 0.000 1.213 157 G HN 0.608 nan 8.290 nan 0.000 0.508 158 I N 0.547 121.081 120.570 -0.060 0.000 2.337 158 I HA 0.342 4.500 4.170 -0.020 0.000 0.291 158 I C -0.011 176.094 176.117 -0.020 0.000 1.046 158 I CA -0.072 61.224 61.300 -0.007 0.000 1.324 158 I CB 0.869 38.901 38.000 0.052 0.000 1.409 158 I HN 0.050 nan 8.210 nan 0.000 0.494 159 K N 4.753 125.140 120.400 -0.021 0.000 2.555 159 K HA 0.417 4.725 4.320 -0.020 0.000 0.279 159 K C -0.587 175.999 176.600 -0.024 0.000 0.986 159 K CA -0.823 55.450 56.287 -0.023 0.000 0.880 159 K CB 2.371 34.849 32.500 -0.037 0.000 1.474 159 K HN 0.292 nan 8.250 nan 0.000 0.433 160 D N 0.069 120.448 120.400 -0.034 0.000 3.105 160 D HA 0.079 4.707 4.640 -0.020 0.000 0.291 160 D C 0.085 176.336 176.300 -0.082 0.000 1.218 160 D CA 0.309 54.279 54.000 -0.049 0.000 1.029 160 D CB 0.521 41.293 40.800 -0.047 0.000 1.207 160 D HN 0.230 nan 8.370 nan 0.000 0.437 161 R N 1.639 122.058 120.500 -0.136 0.000 2.924 161 R HA 0.015 4.343 4.340 -0.020 0.000 0.272 161 R C 1.736 177.959 176.300 -0.129 0.000 1.012 161 R CA 0.107 56.072 56.100 -0.224 0.000 1.171 161 R CB 0.304 30.322 30.300 -0.469 0.000 1.086 161 R HN 0.320 nan 8.270 nan 0.000 0.489 162 I N -1.648 118.850 120.570 -0.120 0.000 2.876 162 I HA -0.022 4.136 4.170 -0.020 0.000 0.264 162 I C 0.426 176.557 176.117 0.023 0.000 1.204 162 I CA 1.018 62.298 61.300 -0.033 0.000 1.485 162 I CB 0.099 38.090 38.000 -0.014 0.000 1.103 162 I HN 0.233 nan 8.210 nan 0.000 0.446 163 N N 2.131 120.868 118.700 0.061 0.000 2.338 163 N HA 0.339 5.067 4.740 -0.020 0.000 0.251 163 N C -0.133 175.505 175.510 0.213 0.000 1.199 163 N CA 0.035 53.194 53.050 0.182 0.000 0.879 163 N CB 1.289 39.982 38.487 0.343 0.000 1.159 163 N HN 0.354 nan 8.380 nan 0.000 0.514 164 A N 1.275 124.142 122.820 0.079 0.000 2.376 164 A HA 0.408 4.716 4.320 -0.020 0.000 0.298 164 A C 0.335 177.940 177.584 0.035 0.000 1.271 164 A CA -0.125 51.949 52.037 0.061 0.000 0.926 164 A CB -0.233 18.756 19.000 -0.018 0.000 1.141 164 A HN 0.225 nan 8.150 nan 0.000 0.539 165 I N 5.506 126.101 120.570 0.041 0.000 2.359 165 I HA 0.308 4.466 4.170 -0.020 0.000 0.294 165 I C -1.851 174.248 176.117 -0.030 0.000 0.987 165 I CA -2.214 59.079 61.300 -0.011 0.000 1.225 165 I CB 2.190 40.170 38.000 -0.033 0.000 1.366 165 I HN 0.505 nan 8.210 nan 0.000 0.466 166 P HA 0.226 nan 4.420 nan 0.000 0.274 166 P C -0.973 176.298 177.300 -0.047 0.000 1.246 166 P CA -0.168 62.865 63.100 -0.112 0.000 0.795 166 P CB 1.644 33.175 31.700 -0.280 0.000 1.006 167 V N 0.845 120.773 119.914 0.023 0.000 2.876 167 V HA 0.209 4.317 4.120 -0.020 0.000 0.312 167 V C -0.123 175.984 176.094 0.023 0.000 1.085 167 V CA -0.746 61.559 62.300 0.009 0.000 0.945 167 V CB 1.969 33.776 31.823 -0.027 0.000 1.017 167 V HN 0.473 nan 8.190 nan 0.000 0.428 168 D N 3.414 123.783 120.400 -0.052 0.000 2.342 168 D HA 0.271 4.899 4.640 -0.020 0.000 0.260 168 D C 0.392 176.393 176.300 -0.498 0.000 1.278 168 D CA 0.244 54.116 54.000 -0.214 0.000 0.910 168 D CB 1.451 42.227 40.800 -0.040 0.000 1.079 168 D HN 0.736 nan 8.370 nan 0.000 0.496 169 A N 2.496 124.920 122.820 -0.659 0.000 2.476 169 A HA 0.181 4.489 4.320 -0.020 0.000 0.275 169 A C 1.040 178.057 177.584 -0.946 0.000 1.133 169 A CA -0.576 50.917 52.037 -0.907 0.000 0.797 169 A CB 0.062 18.287 19.000 -1.290 0.000 1.081 169 A HN 0.491 nan 8.150 nan 0.000 0.510 170 V N 1.594 121.124 119.914 -0.641 0.000 3.095 170 V HA 0.228 4.336 4.120 -0.020 0.000 0.388 170 V C 1.031 177.025 176.094 -0.167 0.000 1.286 170 V CA -0.137 61.987 62.300 -0.292 0.000 1.406 170 V CB -2.203 29.571 31.823 -0.082 0.000 1.363 170 V HN 0.753 nan 8.190 nan 0.000 0.532 171 F N 1.247 121.133 119.950 -0.107 0.000 2.052 171 F HA -0.244 4.271 4.527 -0.020 0.000 0.297 171 F C 2.153 177.934 175.800 -0.033 0.000 1.166 171 F CA 2.195 60.145 58.000 -0.084 0.000 1.218 171 F CB -0.840 38.100 39.000 -0.101 0.000 0.943 171 F HN 0.444 nan 8.300 nan 0.000 0.521 172 S N 3.041 118.878 115.700 0.228 0.000 3.631 172 S HA -0.087 4.371 4.470 -0.020 0.000 0.431 172 S C -1.183 173.488 174.600 0.118 0.000 1.132 172 S CA -0.774 57.513 58.200 0.144 0.000 1.188 172 S CB 0.217 63.503 63.200 0.143 0.000 0.805 172 S HN 0.071 nan 8.310 nan 0.000 0.526 173 P HA 0.027 nan 4.420 nan 0.000 0.242 173 P C 0.023 177.388 177.300 0.108 0.000 1.197 173 P CA 0.184 63.337 63.100 0.089 0.000 0.765 173 P CB -0.090 31.653 31.700 0.071 0.000 0.936 174 V N 1.526 121.511 119.914 0.118 0.000 2.607 174 V HA 0.204 4.312 4.120 -0.020 0.000 0.289 174 V C 1.852 178.044 176.094 0.163 0.000 1.053 174 V CA -0.245 62.143 62.300 0.146 0.000 0.996 174 V CB 1.348 33.253 31.823 0.136 0.000 0.995 174 V HN 0.001 nan 8.190 nan 0.000 0.476 175 R N 2.317 122.945 120.500 0.214 0.000 2.254 175 R HA 0.345 4.673 4.340 -0.020 0.000 0.193 175 R C 0.716 177.124 176.300 0.181 0.000 0.929 175 R CA 0.080 56.292 56.100 0.187 0.000 1.038 175 R CB 0.688 31.110 30.300 0.203 0.000 1.009 175 R HN 0.704 nan 8.270 nan 0.000 0.512 176 R N -0.411 120.279 120.500 0.317 0.000 3.176 176 R HA 0.188 4.516 4.340 -0.020 0.000 0.284 176 R C -2.152 174.502 176.300 0.591 0.000 0.985 176 R CA -0.352 55.947 56.100 0.332 0.000 0.853 176 R CB 1.085 31.425 30.300 0.065 0.000 1.309 176 R HN -0.088 nan 8.270 nan 0.000 0.528 177 V N 0.773 120.949 119.914 0.437 0.000 2.841 177 V HA 0.883 4.991 4.120 -0.020 0.000 0.310 177 V C -1.145 175.170 176.094 0.368 0.000 1.090 177 V CA -0.251 62.284 62.300 0.392 0.000 0.930 177 V CB 1.879 33.854 31.823 0.254 0.000 1.014 177 V HN 0.908 nan 8.190 nan 0.000 0.425 178 A N 4.642 127.692 122.820 0.384 0.000 2.497 178 A HA 0.861 5.169 4.320 -0.020 0.000 0.280 178 A C -1.228 176.528 177.584 0.287 0.000 1.065 178 A CA -0.404 51.807 52.037 0.289 0.000 0.781 178 A CB 0.982 20.211 19.000 0.381 0.000 1.289 178 A HN 1.322 nan 8.150 nan 0.000 0.415 179 F N 1.057 121.089 119.950 0.136 0.000 2.577 179 F HA 0.864 5.382 4.527 -0.016 0.000 0.318 179 F C -0.441 175.413 175.800 0.089 0.000 1.065 179 F CA -0.875 57.189 58.000 0.107 0.000 0.929 179 F CB 1.906 40.954 39.000 0.080 0.000 1.237 179 F HN 0.614 nan 8.300 nan 0.000 0.468 180 Q N 2.417 122.419 119.800 0.337 0.000 2.271 180 Q HA 0.610 4.938 4.340 -0.020 0.000 0.268 180 Q C -2.080 174.090 176.000 0.283 0.000 1.021 180 Q CA -0.971 54.950 55.803 0.197 0.000 0.802 180 Q CB 2.166 30.963 28.738 0.098 0.000 1.282 180 Q HN 0.671 nan 8.270 nan 0.000 0.431 181 V N 2.782 122.864 119.914 0.280 0.000 2.567 181 V HA 0.447 4.555 4.120 -0.020 0.000 0.289 181 V C 0.027 176.199 176.094 0.129 0.000 1.049 181 V CA -0.206 62.217 62.300 0.205 0.000 0.969 181 V CB 1.227 33.172 31.823 0.204 0.000 0.995 181 V HN 0.897 nan 8.190 nan 0.000 0.471 182 E N 1.737 121.999 120.200 0.103 0.000 2.331 182 E HA 0.445 4.783 4.350 -0.020 0.000 0.275 182 E C -1.556 175.082 176.600 0.064 0.000 0.895 182 E CA -0.873 55.573 56.400 0.076 0.000 0.753 182 E CB 2.120 31.861 29.700 0.069 0.000 1.216 182 E HN 0.504 nan 8.360 nan 0.000 0.434 183 D N 0.638 121.070 120.400 0.053 0.000 2.362 183 D HA 0.320 4.948 4.640 -0.020 0.000 0.238 183 D C -0.557 175.767 176.300 0.040 0.000 1.212 183 D CA 1.034 55.061 54.000 0.045 0.000 0.902 183 D CB 0.853 41.675 40.800 0.038 0.000 1.180 183 D HN 0.415 nan 8.370 nan 0.000 0.445 184 T N -0.809 113.766 114.554 0.034 0.000 3.097 184 T HA 0.442 4.780 4.350 -0.020 0.000 0.332 184 T C -0.927 173.787 174.700 0.022 0.000 1.269 184 T CA -0.955 61.163 62.100 0.028 0.000 1.076 184 T CB 0.735 69.621 68.868 0.030 0.000 1.209 184 T HN 0.490 nan 8.240 nan 0.000 0.474 185 R N 2.764 123.275 120.500 0.018 0.000 2.524 185 R HA 0.843 5.171 4.340 -0.020 0.000 0.236 185 R C -0.370 175.937 176.300 0.011 0.000 1.240 185 R CA -0.808 55.301 56.100 0.014 0.000 1.111 185 R CB 0.338 30.646 30.300 0.013 0.000 1.436 185 R HN 0.418 nan 8.270 nan 0.000 0.573 186 L N -1.439 119.788 121.223 0.008 0.000 3.766 186 L HA 0.279 4.607 4.340 -0.020 0.000 0.370 186 L C 0.402 177.274 176.870 0.004 0.000 1.320 186 L CA 1.311 56.154 54.840 0.005 0.000 1.098 186 L CB 0.774 42.835 42.059 0.003 0.000 1.405 186 L HN 1.115 nan 8.230 nan 0.000 0.608 187 G N 0.059 108.862 108.800 0.005 0.000 2.267 187 G HA2 -0.376 3.572 3.960 -0.020 0.000 0.257 187 G HA3 -0.376 3.572 3.960 -0.020 0.000 0.257 187 G C 0.776 175.679 174.900 0.004 0.000 0.998 187 G CA 1.031 46.134 45.100 0.005 0.000 0.620 187 G HN 0.575 nan 8.290 nan 0.000 0.529 188 Q N -0.544 119.259 119.800 0.004 0.000 2.361 188 Q HA 0.204 4.532 4.340 -0.020 0.000 0.182 188 Q C 0.901 176.904 176.000 0.006 0.000 0.650 188 Q CA -0.177 55.629 55.803 0.004 0.000 0.842 188 Q CB 0.298 29.038 28.738 0.002 0.000 1.211 188 Q HN 0.484 nan 8.270 nan 0.000 0.502 189 R N 1.759 122.263 120.500 0.006 0.000 2.220 189 R HA 0.385 4.713 4.340 -0.020 0.000 0.340 189 R C -0.134 176.173 176.300 0.011 0.000 1.076 189 R CA 0.302 56.407 56.100 0.008 0.000 0.920 189 R CB 0.641 30.945 30.300 0.005 0.000 1.062 189 R HN 0.265 nan 8.270 nan 0.000 0.469 190 T N 0.244 114.807 114.554 0.014 0.000 3.023 190 T HA -0.048 4.290 4.350 -0.020 0.000 0.253 190 T C 0.940 175.653 174.700 0.022 0.000 1.038 190 T CA 0.018 62.129 62.100 0.017 0.000 0.962 190 T CB 0.132 69.010 68.868 0.016 0.000 1.018 190 T HN 0.623 nan 8.240 nan 0.000 0.521 191 D N 1.343 121.757 120.400 0.023 0.000 2.363 191 D HA 0.003 4.631 4.640 -0.020 0.000 0.226 191 D C 0.599 176.922 176.300 0.038 0.000 1.020 191 D CA 0.004 54.022 54.000 0.030 0.000 0.892 191 D CB -0.091 40.726 40.800 0.028 0.000 0.900 191 D HN 0.353 nan 8.370 nan 0.000 0.531 192 L N 1.183 122.426 121.223 0.033 0.000 2.439 192 L HA 0.155 4.483 4.340 -0.020 0.000 0.269 192 L C 0.223 177.122 176.870 0.047 0.000 1.179 192 L CA -0.307 54.556 54.840 0.037 0.000 0.828 192 L CB 0.404 42.476 42.059 0.021 0.000 1.106 192 L HN -0.265 nan 8.230 nan 0.000 0.467 193 D N 1.484 121.920 120.400 0.060 0.000 2.283 193 D HA 0.282 4.910 4.640 -0.020 0.000 0.248 193 D C -0.126 176.210 176.300 0.060 0.000 1.072 193 D CA -0.135 53.907 54.000 0.070 0.000 0.929 193 D CB 1.052 41.909 40.800 0.095 0.000 1.182 193 D HN 0.291 nan 8.370 nan 0.000 0.433 194 K N 2.463 122.904 120.400 0.068 0.000 2.616 194 K HA 0.286 4.594 4.320 -0.020 0.000 0.241 194 K C -1.543 175.108 176.600 0.086 0.000 0.961 194 K CA -0.771 55.557 56.287 0.068 0.000 0.942 194 K CB 0.702 33.240 32.500 0.063 0.000 1.153 194 K HN 0.224 nan 8.250 nan 0.000 0.452 195 L N 3.508 124.779 121.223 0.079 0.000 2.319 195 L HA 0.388 4.716 4.340 -0.020 0.000 0.280 195 L C -0.924 176.018 176.870 0.120 0.000 1.099 195 L CA 0.750 55.641 54.840 0.086 0.000 0.828 195 L CB 1.309 43.376 42.059 0.013 0.000 1.150 195 L HN 0.602 nan 8.230 nan 0.000 0.442 196 T N 6.265 120.920 114.554 0.168 0.000 2.829 196 T HA 0.658 4.996 4.350 -0.020 0.000 0.280 196 T C -1.252 173.591 174.700 0.239 0.000 0.999 196 T CA -0.391 61.816 62.100 0.179 0.000 0.983 196 T CB 1.414 70.376 68.868 0.157 0.000 0.968 196 T HN 0.456 nan 8.240 nan 0.000 0.446 197 L N 3.520 124.882 121.223 0.232 0.000 2.470 197 L HA 0.606 4.934 4.340 -0.020 0.000 0.268 197 L C -1.140 175.880 176.870 0.250 0.000 0.964 197 L CA -0.615 54.385 54.840 0.267 0.000 0.839 197 L CB 1.678 43.863 42.059 0.210 0.000 1.276 197 L HN 0.570 nan 8.230 nan 0.000 0.403 198 R N 5.617 126.233 120.500 0.194 0.000 2.514 198 R HA 0.837 5.165 4.340 -0.020 0.000 0.301 198 R C -1.087 175.188 176.300 -0.042 0.000 0.962 198 R CA -0.481 55.629 56.100 0.016 0.000 0.882 198 R CB 1.915 32.339 30.300 0.207 0.000 1.143 198 R HN 0.563 nan 8.270 nan 0.000 0.452 199 I N 1.772 122.167 120.570 -0.292 0.000 2.533 199 I HA 0.374 4.532 4.170 -0.020 0.000 0.290 199 I C -1.192 174.773 176.117 -0.253 0.000 1.056 199 I CA -0.784 60.418 61.300 -0.165 0.000 1.057 199 I CB 1.843 39.856 38.000 0.022 0.000 1.240 199 I HN 0.485 nan 8.210 nan 0.000 0.423 200 W N 5.083 126.565 121.300 0.302 0.000 2.318 200 W HA 0.574 5.227 4.660 -0.013 0.000 0.315 200 W C 0.574 177.194 176.519 0.170 0.000 1.033 200 W CA -0.655 56.851 57.345 0.267 0.000 1.275 200 W CB 1.321 30.892 29.460 0.185 0.000 1.250 200 W HN 0.449 nan 8.180 nan 0.000 0.421 201 T N -1.996 112.740 114.554 0.303 0.000 2.893 201 T HA 0.276 4.614 4.350 -0.020 0.000 0.281 201 T C 0.613 175.427 174.700 0.189 0.000 1.027 201 T CA -0.216 62.007 62.100 0.206 0.000 0.953 201 T CB 1.354 70.310 68.868 0.147 0.000 1.434 201 T HN 0.446 nan 8.240 nan 0.000 0.597 202 D N -2.072 118.411 120.400 0.138 0.000 2.431 202 D HA 0.278 4.906 4.640 -0.020 0.000 0.213 202 D C 1.446 177.804 176.300 0.098 0.000 1.130 202 D CA 0.485 54.553 54.000 0.113 0.000 0.834 202 D CB -0.234 40.620 40.800 0.090 0.000 0.985 202 D HN 1.077 nan 8.370 nan 0.000 0.504 203 G N 1.495 110.357 108.800 0.103 0.000 2.729 203 G HA2 -0.430 3.518 3.960 -0.020 0.000 0.216 203 G HA3 -0.430 3.518 3.960 -0.020 0.000 0.216 203 G C 1.427 176.371 174.900 0.073 0.000 1.252 203 G CA 1.068 46.220 45.100 0.087 0.000 0.751 203 G HN 0.735 nan 8.290 nan 0.000 0.527 204 S N -0.132 115.609 115.700 0.068 0.000 2.413 204 S HA 0.071 4.529 4.470 -0.020 0.000 0.237 204 S C 0.961 175.596 174.600 0.058 0.000 1.044 204 S CA 2.031 60.268 58.200 0.061 0.000 1.024 204 S CB -0.332 62.904 63.200 0.060 0.000 0.829 204 S HN 1.573 nan 8.310 nan 0.000 0.475 205 V N 1.235 121.187 119.914 0.063 0.000 2.588 205 V HA 0.385 4.493 4.120 -0.020 0.000 0.304 205 V C 0.035 176.169 176.094 0.066 0.000 1.042 205 V CA -0.894 61.440 62.300 0.058 0.000 0.877 205 V CB 1.565 33.418 31.823 0.051 0.000 0.996 205 V HN 0.216 nan 8.190 nan 0.000 0.425 206 T N 7.254 121.845 114.554 0.061 0.000 2.902 206 T HA 0.082 4.420 4.350 -0.020 0.000 0.301 206 T C -1.438 173.315 174.700 0.088 0.000 1.012 206 T CA -0.228 61.913 62.100 0.070 0.000 1.151 206 T CB 1.164 70.069 68.868 0.061 0.000 0.946 206 T HN 0.556 nan 8.240 nan 0.000 0.542 207 P HA -0.192 nan 4.420 nan 0.000 0.219 207 P C 1.679 179.071 177.300 0.153 0.000 1.161 207 P CA 0.662 63.858 63.100 0.160 0.000 0.909 207 P CB -0.019 31.817 31.700 0.225 0.000 0.793 208 L N 0.517 121.904 121.223 0.274 0.000 1.934 208 L HA -0.284 4.044 4.340 -0.020 0.000 0.227 208 L C 2.029 178.935 176.870 0.059 0.000 1.084 208 L CA 2.170 57.145 54.840 0.225 0.000 0.790 208 L CB -1.783 40.418 42.059 0.237 0.000 0.896 208 L HN 0.008 nan 8.230 nan 0.000 0.437 209 E N 0.075 120.313 120.200 0.064 0.000 2.196 209 E HA -0.416 3.922 4.350 -0.020 0.000 0.222 209 E C 2.010 178.615 176.600 0.007 0.000 1.072 209 E CA 1.838 58.259 56.400 0.034 0.000 0.902 209 E CB -0.808 28.915 29.700 0.037 0.000 0.780 209 E HN 0.756 nan 8.360 nan 0.000 0.467 210 A N 1.622 124.443 122.820 0.002 0.000 1.837 210 A HA -0.247 4.061 4.320 -0.020 0.000 0.216 210 A C 2.201 179.750 177.584 -0.058 0.000 1.210 210 A CA 1.801 53.827 52.037 -0.018 0.000 0.632 210 A CB -1.054 17.940 19.000 -0.011 0.000 0.843 210 A HN 0.280 nan 8.150 nan 0.000 0.448 211 L N 0.934 122.081 121.223 -0.125 0.000 2.064 211 L HA -0.370 3.958 4.340 -0.020 0.000 0.234 211 L C 1.882 178.682 176.870 -0.116 0.000 1.103 211 L CA 3.092 57.812 54.840 -0.199 0.000 0.824 211 L CB -1.739 40.096 42.059 -0.374 0.000 0.919 211 L HN 0.592 nan 8.230 nan 0.000 0.447 212 N N -0.044 118.618 118.700 -0.064 0.000 2.027 212 N HA -0.275 4.453 4.740 -0.020 0.000 0.200 212 N C 1.707 177.192 175.510 -0.040 0.000 1.042 212 N CA 2.233 55.263 53.050 -0.034 0.000 0.871 212 N CB -0.784 37.703 38.487 0.000 0.000 1.063 212 N HN 0.640 nan 8.380 nan 0.000 0.438 213 Q N 0.605 120.387 119.800 -0.030 0.000 2.029 213 Q HA -0.164 4.164 4.340 -0.020 0.000 0.209 213 Q C 2.249 178.229 176.000 -0.034 0.000 0.999 213 Q CA 2.065 57.852 55.803 -0.027 0.000 0.857 213 Q CB -0.411 28.316 28.738 -0.018 0.000 0.926 213 Q HN 0.494 nan 8.270 nan 0.000 0.415 214 A N 1.022 123.818 122.820 -0.041 0.000 1.852 214 A HA -0.275 4.033 4.320 -0.020 0.000 0.217 214 A C 2.434 179.992 177.584 -0.043 0.000 1.215 214 A CA 2.712 54.725 52.037 -0.039 0.000 0.641 214 A CB -1.669 17.296 19.000 -0.059 0.000 0.838 214 A HN 0.431 nan 8.150 nan 0.000 0.450 215 V N -1.074 118.797 119.914 -0.072 0.000 2.250 215 V HA -0.374 3.734 4.120 -0.020 0.000 0.253 215 V C 2.257 178.319 176.094 -0.052 0.000 1.065 215 V CA 3.282 65.536 62.300 -0.078 0.000 1.039 215 V CB -1.298 30.460 31.823 -0.107 0.000 0.647 215 V HN 0.639 nan 8.190 nan 0.000 0.446 216 E N 1.179 121.349 120.200 -0.049 0.000 2.026 216 E HA -0.243 4.095 4.350 -0.020 0.000 0.206 216 E C 1.869 178.434 176.600 -0.058 0.000 1.028 216 E CA 2.767 59.139 56.400 -0.046 0.000 0.845 216 E CB -0.862 28.814 29.700 -0.040 0.000 0.772 216 E HN 0.713 nan 8.360 nan 0.000 0.462 217 I N -0.113 120.424 120.570 -0.055 0.000 2.151 217 I HA -0.383 3.775 4.170 -0.020 0.000 0.236 217 I C 2.510 178.603 176.117 -0.039 0.000 1.000 217 I CA 1.757 63.006 61.300 -0.085 0.000 1.285 217 I CB -0.814 37.208 38.000 0.036 0.000 0.994 217 I HN 0.267 nan 8.210 nan 0.000 0.396 218 L N 1.049 122.338 121.223 0.110 0.000 1.963 218 L HA -0.285 4.043 4.340 -0.020 0.000 0.220 218 L C 2.781 179.681 176.870 0.050 0.000 1.076 218 L CA 2.176 57.098 54.840 0.137 0.000 0.772 218 L CB -0.867 41.209 42.059 0.028 0.000 0.892 218 L HN 0.202 nan 8.230 nan 0.000 0.435 219 R N -0.451 120.044 120.500 -0.008 0.000 2.136 219 R HA -0.276 4.052 4.340 -0.020 0.000 0.242 219 R C 2.269 178.559 176.300 -0.017 0.000 1.131 219 R CA 2.228 58.317 56.100 -0.018 0.000 0.937 219 R CB -0.905 29.376 30.300 -0.031 0.000 0.863 219 R HN 0.604 nan 8.270 nan 0.000 0.435 220 E N -0.044 120.118 120.200 -0.062 0.000 2.187 220 E HA -0.246 4.092 4.350 -0.020 0.000 0.199 220 E C 1.767 178.274 176.600 -0.154 0.000 1.004 220 E CA 1.479 57.828 56.400 -0.084 0.000 0.813 220 E CB -0.250 29.364 29.700 -0.143 0.000 0.736 220 E HN 0.550 nan 8.360 nan 0.000 0.468 221 H N 0.164 119.107 119.070 -0.211 0.000 2.395 221 H HA -0.008 4.536 4.556 -0.019 0.000 0.299 221 H C 2.288 177.478 175.328 -0.231 0.000 1.070 221 H CA 0.996 56.686 56.048 -0.596 0.000 1.356 221 H CB -0.134 29.368 29.762 -0.435 0.000 1.401 221 H HN 0.203 nan 8.280 nan 0.000 0.524 222 L N 0.685 121.991 121.223 0.140 0.000 2.551 222 L HA -0.132 4.196 4.340 -0.020 0.000 0.230 222 L C 1.981 179.080 176.870 0.382 0.000 1.163 222 L CA 0.935 55.918 54.840 0.239 0.000 0.826 222 L CB -0.543 41.535 42.059 0.032 0.000 0.943 222 L HN 0.218 nan 8.230 nan 0.000 0.452 223 T N -1.937 112.810 114.554 0.322 0.000 3.023 223 T HA -0.114 4.224 4.350 -0.020 0.000 0.266 223 T C 1.527 176.503 174.700 0.460 0.000 1.093 223 T CA 0.718 63.026 62.100 0.346 0.000 1.129 223 T CB -0.227 68.821 68.868 0.300 0.000 0.899 223 T HN 0.399 nan 8.240 nan 0.000 0.491 224 Y N 0.101 120.480 120.300 0.132 0.000 2.680 224 Y HA 0.011 4.549 4.550 -0.020 0.000 0.303 224 Y C 1.356 177.106 175.900 -0.250 0.000 1.166 224 Y CA -0.127 57.916 58.100 -0.095 0.000 1.344 224 Y CB -0.532 37.802 38.460 -0.210 0.000 1.002 224 Y HN 0.235 nan 8.280 nan 0.000 0.537 225 F N -1.819 118.234 119.950 0.173 0.000 2.714 225 F HA -0.002 4.512 4.527 -0.021 0.000 0.294 225 F C 2.118 177.957 175.800 0.065 0.000 1.120 225 F CA 0.099 58.156 58.000 0.094 0.000 1.398 225 F CB -0.406 38.633 39.000 0.065 0.000 1.120 225 F HN -0.168 nan 8.300 nan 0.000 0.589 226 S N -0.334 115.516 115.700 0.250 0.000 2.402 226 S HA -0.198 4.260 4.470 -0.020 0.000 0.233 226 S C 1.066 175.716 174.600 0.084 0.000 1.030 226 S CA 1.018 59.304 58.200 0.144 0.000 1.003 226 S CB -0.454 62.819 63.200 0.120 0.000 0.813 226 S HN 0.264 nan 8.310 nan 0.000 0.477 227 N N 2.232 120.966 118.700 0.056 0.000 2.527 227 N HA 0.301 5.029 4.740 -0.020 0.000 0.236 227 N C -2.893 172.625 175.510 0.014 0.000 0.999 227 N CA -1.569 51.491 53.050 0.017 0.000 0.935 227 N CB 0.693 39.168 38.487 -0.020 0.000 1.132 227 N HN 0.040 nan 8.380 nan 0.000 0.511 228 P HA 0.164 nan 4.420 nan 0.000 0.272 228 P C -0.886 176.417 177.300 0.006 0.000 1.254 228 P CA -0.014 63.100 63.100 0.024 0.000 0.795 228 P CB 0.511 32.228 31.700 0.027 0.000 1.022 229 Q N -0.158 119.646 119.800 0.006 0.000 3.088 229 Q HA 0.498 4.826 4.340 -0.020 0.000 0.205 229 Q C -1.177 174.824 176.000 0.001 0.000 0.782 229 Q CA -0.077 55.724 55.803 -0.003 0.000 0.897 229 Q CB 0.160 28.890 28.738 -0.014 0.000 1.495 229 Q HN 0.594 nan 8.270 nan 0.000 0.459 230 A N 1.744 124.566 122.820 0.002 0.000 2.583 230 A HA 0.572 4.880 4.320 -0.020 0.000 0.231 230 A C -0.002 177.583 177.584 0.001 0.000 1.065 230 A CA 0.913 52.952 52.037 0.004 0.000 0.760 230 A CB 0.094 19.095 19.000 0.003 0.000 1.001 230 A HN 1.237 nan 8.150 nan 0.000 0.509 231 A N 0.528 123.350 122.820 0.003 0.000 2.594 231 A HA 0.703 5.011 4.320 -0.020 0.000 0.296 231 A C -0.008 177.578 177.584 0.003 0.000 1.061 231 A CA -0.063 51.975 52.037 0.001 0.000 0.689 231 A CB 0.256 19.257 19.000 0.001 0.000 1.280 231 A HN 2.586 nan 8.150 nan 0.000 0.406 232 A N 1.380 124.201 122.820 0.001 0.000 2.540 232 A HA 0.413 4.721 4.320 -0.020 0.000 0.268 232 A C 0.474 178.060 177.584 0.003 0.000 1.061 232 A CA 0.390 52.428 52.037 0.002 0.000 0.821 232 A CB -1.076 17.925 19.000 0.001 0.000 0.970 232 A HN 1.584 nan 8.150 nan 0.000 0.524 233 V N 3.489 123.405 119.914 0.004 0.000 2.585 233 V HA 0.124 4.232 4.120 -0.020 0.000 0.296 233 V C 1.756 177.853 176.094 0.005 0.000 1.035 233 V CA 0.624 62.927 62.300 0.005 0.000 1.084 233 V CB 0.410 32.236 31.823 0.006 0.000 0.953 233 V HN 1.086 nan 8.190 nan 0.000 0.483 234 A N 4.377 127.200 122.820 0.005 0.000 2.139 234 A HA -0.121 4.187 4.320 -0.020 0.000 0.221 234 A C 2.285 179.872 177.584 0.004 0.000 1.159 234 A CA 1.795 53.835 52.037 0.004 0.000 0.662 234 A CB -0.506 18.497 19.000 0.005 0.000 0.796 234 A HN 1.236 nan 8.150 nan 0.000 0.463 235 A N 0.892 123.715 122.820 0.005 0.000 1.848 235 A HA -0.109 4.199 4.320 -0.020 0.000 0.217 235 A C -0.512 177.074 177.584 0.003 0.000 1.220 235 A CA 1.595 53.634 52.037 0.004 0.000 0.645 235 A CB -2.063 16.939 19.000 0.005 0.000 0.842 235 A HN 0.425 nan 8.150 nan 0.000 0.451 236 P HA 0.065 nan 4.420 nan 0.000 0.229 236 P C -0.475 176.826 177.300 0.002 0.000 1.597 236 P CA 0.690 63.791 63.100 0.003 0.000 1.030 236 P CB -0.724 30.977 31.700 0.002 0.000 1.897 237 E N -1.396 118.806 120.200 0.002 0.000 2.359 237 E HA 0.337 4.675 4.350 -0.020 0.000 0.266 237 E C -0.513 176.088 176.600 0.002 0.000 0.920 237 E CA -1.010 55.391 56.400 0.002 0.000 0.788 237 E CB 1.304 31.006 29.700 0.002 0.000 1.279 237 E HN -0.066 nan 8.360 nan 0.000 0.438 238 E N 0.369 120.570 120.200 0.002 0.000 2.351 238 E HA 0.183 4.521 4.350 -0.020 0.000 0.236 238 E C -0.748 175.853 176.600 0.002 0.000 1.341 238 E CA -0.310 56.091 56.400 0.002 0.000 1.579 238 E CB 0.286 29.987 29.700 0.001 0.000 1.393 238 E HN 0.483 nan 8.360 nan 0.000 0.438 239 A N 1.713 124.534 122.820 0.002 0.000 2.539 239 A HA 0.120 4.428 4.320 -0.020 0.000 0.306 239 A C 0.174 177.759 177.584 0.002 0.000 1.392 239 A CA -0.392 51.646 52.037 0.002 0.000 1.060 239 A CB 0.028 19.029 19.000 0.002 0.000 1.134 239 A HN 0.050 nan 8.150 nan 0.000 0.542 240 K N 2.049 122.450 120.400 0.002 0.000 2.652 240 K HA 0.083 4.391 4.320 -0.020 0.000 0.239 240 K C 0.686 177.287 176.600 0.002 0.000 1.235 240 K CA 0.428 56.716 56.287 0.002 0.000 1.191 240 K CB -0.102 32.399 32.500 0.001 0.000 1.348 240 K HN 0.777 nan 8.250 nan 0.000 0.239 241 E N 0.427 120.628 120.200 0.002 0.000 2.206 241 E HA 0.076 4.414 4.350 -0.020 0.000 0.195 241 E C -1.268 175.333 176.600 0.002 0.000 0.935 241 E CA -0.031 56.370 56.400 0.002 0.000 0.875 241 E CB -0.120 29.581 29.700 0.002 0.000 0.841 241 E HN 0.409 nan 8.360 nan 0.000 0.477 242 P HA 0.137 nan 4.420 nan 0.000 0.282 242 P C -0.292 177.009 177.300 0.002 0.000 1.287 242 P CA -0.324 62.778 63.100 0.002 0.000 0.792 242 P CB 0.775 32.477 31.700 0.002 0.000 1.163 243 E N 0.000 120.201 120.200 0.002 0.000 2.725 243 E HA 0.000 4.338 4.350 -0.020 0.000 0.291 243 E CA 0.000 56.401 56.400 0.002 0.000 0.976 243 E CB 0.000 29.701 29.700 0.002 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440