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 3gyn_1_B DATA FIRST_RESID 1 DATA SEQUENCE SMSYTWTGAL ITPCAAEESK LPINALSNSL LRHHNMVYAT TSRSAGLRQK DATA SEQUENCE KVTFDRLQVL DDHYRDVLKE MKAKASTVKA KLLSVEEACK LTPPHSAKSK DATA SEQUENCE FGYGAKDVRN LSSKAVNHIH SVWKDLLEDT VTPIDTTIMA KNEVFCVQXX DATA SEQUENCE XXXRKPARLI VFPDLGVRVC EKMALYDVVS TLPQVVMGSS YGFQYSPGQR DATA SEQUENCE VEFLVNTWKS KKNPMGFSYD TRCFDSTVTE NDIRVEESIY QCCDLAPEAR DATA SEQUENCE QAIKSLTERL YIGGPLTNSK GQNCGYRRCR ASGVLTTSCG NTLTCYLKAS DATA SEQUENCE AACRAAKLQD CTMLVNGDDL VVICESAGTQ EDAASLRVFT EAMTRYSAPP DATA SEQUENCE GDPPQPEYDL ELITSCSSNV SVAHDASGKR VYYLTRDPTT PLARAAWETA DATA SEQUENCE RHTPVNSWLG NIIMYAPTLW ARMILMTHFF SILLAQEQLE KALDCQIYGA DATA SEQUENCE CYSIEPLDLP QIIERLHGLS AFSLHSYSPG EINRVASCLR KLGVPPLRVW DATA SEQUENCE RHRARSVRAR LLSQGGRAAT CGKYLFNWAV KTKLKLTPIP AASQLDLSGW DATA SEQUENCE FVAGYSGGDI YH 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.566 174.600 -0.056 0.000 1.055 1 S CA 0.000 58.176 58.200 -0.041 0.000 1.107 1 S CB 0.000 63.168 63.200 -0.054 0.000 0.593 2 M N 3.089 122.648 119.600 -0.068 0.000 2.200 2 M HA 0.277 4.757 4.480 0.000 0.000 0.355 2 M C 1.887 178.067 176.300 -0.199 0.000 1.283 2 M CA -0.050 55.194 55.300 -0.094 0.000 1.124 2 M CB 0.619 33.182 32.600 -0.061 0.000 1.625 2 M HN 1.045 nan 8.290 nan 0.000 0.463 3 S N 3.173 118.687 115.700 -0.310 0.000 2.370 3 S HA -0.125 4.345 4.470 0.000 0.000 0.226 3 S C 0.160 174.314 174.600 -0.744 0.000 1.033 3 S CA 1.098 58.982 58.200 -0.526 0.000 1.011 3 S CB -0.260 62.544 63.200 -0.660 0.000 0.852 3 S HN 0.640 nan 8.310 nan 0.000 0.457 4 Y N 0.055 120.157 120.300 -0.330 0.000 2.524 4 Y HA 0.577 5.127 4.550 0.000 0.000 0.347 4 Y C -0.112 175.439 175.900 -0.581 0.000 1.005 4 Y CA -0.982 56.776 58.100 -0.571 0.000 1.025 4 Y CB 2.114 40.014 38.460 -0.933 0.000 1.275 4 Y HN -0.139 nan 8.280 nan 0.000 0.460 5 T N 1.850 116.142 114.554 -0.437 0.000 2.829 5 T HA 0.440 4.790 4.350 0.000 0.000 0.280 5 T C -1.247 173.204 174.700 -0.416 0.000 0.999 5 T CA -0.764 61.149 62.100 -0.312 0.000 0.983 5 T CB 0.610 69.417 68.868 -0.101 0.000 0.968 5 T HN 0.472 nan 8.240 nan 0.000 0.446 6 W N 0.836 122.194 121.300 0.097 0.000 2.706 6 W HA 0.419 5.079 4.660 0.000 0.000 0.346 6 W C 1.426 177.976 176.519 0.052 0.000 1.071 6 W CA -0.969 56.417 57.345 0.068 0.000 1.206 6 W CB 1.241 30.725 29.460 0.039 0.000 1.413 6 W HN 0.760 nan 8.180 nan 0.000 0.542 7 T N -2.573 112.165 114.554 0.307 0.000 3.037 7 T HA 0.336 4.686 4.350 0.000 0.000 0.252 7 T C 1.401 176.186 174.700 0.140 0.000 1.073 7 T CA 0.876 63.081 62.100 0.175 0.000 1.091 7 T CB 0.124 69.072 68.868 0.134 0.000 0.935 7 T HN 1.151 nan 8.240 nan 0.000 0.488 8 G N 1.381 110.270 108.800 0.148 0.000 2.278 8 G HA2 0.038 3.998 3.960 0.000 0.000 0.210 8 G HA3 0.038 3.998 3.960 0.000 0.000 0.210 8 G C 0.402 175.323 174.900 0.035 0.000 1.000 8 G CA -0.174 44.968 45.100 0.069 0.000 0.635 8 G HN 1.108 nan 8.290 nan 0.000 0.495 9 A N 1.240 124.095 122.820 0.057 0.000 2.540 9 A HA 0.580 4.900 4.320 0.000 0.000 0.239 9 A C 0.794 178.382 177.584 0.006 0.000 1.061 9 A CA 0.326 52.384 52.037 0.036 0.000 0.758 9 A CB 0.074 19.106 19.000 0.053 0.000 0.991 9 A HN 0.912 nan 8.150 nan 0.000 0.502 10 L N 2.387 123.602 121.223 -0.015 0.000 2.417 10 L HA 0.245 4.585 4.340 0.000 0.000 0.268 10 L C 0.122 176.970 176.870 -0.036 0.000 1.158 10 L CA -0.260 54.553 54.840 -0.045 0.000 0.819 10 L CB 0.658 42.695 42.059 -0.037 0.000 1.112 10 L HN 0.561 nan 8.230 nan 0.000 0.458 11 I N 2.015 122.545 120.570 -0.067 0.000 2.436 11 I HA 0.067 4.237 4.170 0.000 0.000 0.289 11 I C 0.511 176.617 176.117 -0.018 0.000 1.083 11 I CA 0.080 61.356 61.300 -0.040 0.000 1.372 11 I CB 0.594 38.553 38.000 -0.068 0.000 1.408 11 I HN 0.648 nan 8.210 nan 0.000 0.516 12 T N 5.028 119.583 114.554 0.002 0.000 2.895 12 T HA 0.591 4.941 4.350 0.000 0.000 0.283 12 T C -2.495 172.220 174.700 0.024 0.000 1.014 12 T CA -2.099 60.007 62.100 0.009 0.000 1.037 12 T CB 1.777 70.650 68.868 0.009 0.000 1.006 12 T HN 0.254 nan 8.240 nan 0.000 0.468 13 P HA 0.343 nan 4.420 nan 0.000 0.279 13 P C 0.286 177.607 177.300 0.035 0.000 1.252 13 P CA -0.693 62.428 63.100 0.035 0.000 0.811 13 P CB 1.010 32.730 31.700 0.035 0.000 1.035 14 C N 1.132 120.457 119.300 0.041 0.000 2.518 14 C HA 0.273 4.733 4.460 0.000 0.000 0.279 14 C C 1.592 176.600 174.990 0.029 0.000 1.279 14 C CA 1.386 60.425 59.018 0.036 0.000 1.703 14 C CB -0.916 26.849 27.740 0.042 0.000 2.072 14 C HN 0.685 nan 8.230 nan 0.000 0.487 15 A N -0.465 122.374 122.820 0.033 0.000 2.414 15 A HA 0.782 5.102 4.320 0.000 0.000 0.278 15 A C -0.403 177.205 177.584 0.040 0.000 1.228 15 A CA 0.140 52.197 52.037 0.033 0.000 0.857 15 A CB -0.034 18.987 19.000 0.034 0.000 1.389 15 A HN 0.549 nan 8.150 nan 0.000 0.452 16 A N -0.126 122.719 122.820 0.043 0.000 2.462 16 A HA 0.497 4.817 4.320 0.000 0.000 0.243 16 A C -0.096 177.529 177.584 0.069 0.000 1.076 16 A CA 0.198 52.266 52.037 0.051 0.000 0.773 16 A CB -0.291 18.738 19.000 0.047 0.000 1.010 16 A HN 0.657 nan 8.150 nan 0.000 0.493 17 E N 1.341 121.587 120.200 0.077 0.000 2.171 17 E HA 0.320 4.670 4.350 0.000 0.000 0.271 17 E C -0.962 175.721 176.600 0.138 0.000 0.916 17 E CA -0.411 56.049 56.400 0.101 0.000 0.774 17 E CB 1.640 31.388 29.700 0.081 0.000 1.128 17 E HN 0.728 nan 8.360 nan 0.000 0.403 18 E N 1.228 121.555 120.200 0.212 0.000 2.227 18 E HA 0.115 4.465 4.350 0.000 0.000 0.282 18 E C 0.221 177.049 176.600 0.381 0.000 1.015 18 E CA -0.144 56.427 56.400 0.285 0.000 0.823 18 E CB 1.318 31.232 29.700 0.355 0.000 1.081 18 E HN 0.554 nan 8.360 nan 0.000 0.396 19 S N 2.692 118.582 115.700 0.316 0.000 2.545 19 S HA 0.100 4.570 4.470 0.000 0.000 0.232 19 S C 0.753 175.612 174.600 0.431 0.000 1.070 19 S CA -0.098 58.304 58.200 0.337 0.000 0.923 19 S CB 0.360 63.693 63.200 0.222 0.000 0.806 19 S HN 0.188 nan 8.310 nan 0.000 0.506 20 K N 1.598 122.176 120.400 0.298 0.000 2.185 20 K HA 0.325 4.645 4.320 0.000 0.000 0.271 20 K C -0.563 176.087 176.600 0.084 0.000 1.013 20 K CA -0.679 55.737 56.287 0.215 0.000 0.943 20 K CB 1.135 33.697 32.500 0.104 0.000 0.998 20 K HN 0.261 nan 8.250 nan 0.000 0.468 21 L N 4.945 126.196 121.223 0.048 0.000 2.584 21 L HA 0.048 4.388 4.340 0.000 0.000 0.272 21 L C -2.244 174.356 176.870 -0.450 0.000 1.195 21 L CA -0.794 53.880 54.840 -0.276 0.000 0.920 21 L CB -0.150 41.898 42.059 -0.018 0.000 1.173 21 L HN 0.357 nan 8.230 nan 0.000 0.489 22 P HA 0.176 nan 4.420 nan 0.000 0.271 22 P C -0.965 176.095 177.300 -0.401 0.000 1.216 22 P CA 0.020 62.808 63.100 -0.520 0.000 0.771 22 P CB 0.495 31.823 31.700 -0.620 0.000 0.864 23 I N 3.342 123.733 120.570 -0.299 0.000 2.433 23 I HA 0.336 4.506 4.170 0.000 0.000 0.292 23 I C 0.544 176.544 176.117 -0.195 0.000 1.001 23 I CA -0.673 60.453 61.300 -0.289 0.000 1.119 23 I CB 1.361 39.163 38.000 -0.330 0.000 1.289 23 I HN 0.460 nan 8.210 nan 0.000 0.438 24 N N 4.568 123.170 118.700 -0.164 0.000 3.294 24 N HA 0.474 5.214 4.740 0.000 0.000 0.355 24 N C 0.441 175.902 175.510 -0.081 0.000 1.497 24 N CA -0.407 52.577 53.050 -0.109 0.000 0.707 24 N CB 0.401 38.830 38.487 -0.098 0.000 1.732 24 N HN 0.373 nan 8.380 nan 0.000 0.640 25 A N -0.858 121.927 122.820 -0.058 0.000 2.167 25 A HA 0.226 4.546 4.320 0.000 0.000 0.214 25 A C 1.642 179.207 177.584 -0.032 0.000 1.151 25 A CA 0.518 52.531 52.037 -0.040 0.000 0.735 25 A CB -0.899 18.080 19.000 -0.034 0.000 0.802 25 A HN 0.527 nan 8.150 nan 0.000 0.467 26 L N -1.572 119.630 121.223 -0.035 0.000 2.513 26 L HA 0.047 4.387 4.340 0.000 0.000 0.222 26 L C 2.423 179.316 176.870 0.037 0.000 1.096 26 L CA 0.467 55.302 54.840 -0.008 0.000 0.857 26 L CB -0.298 41.737 42.059 -0.040 0.000 1.026 26 L HN 0.193 nan 8.230 nan 0.000 0.469 27 S N 0.821 116.517 115.700 -0.007 0.000 2.365 27 S HA -0.183 4.287 4.470 0.000 0.000 0.225 27 S C 1.767 176.413 174.600 0.077 0.000 1.039 27 S CA 1.695 59.891 58.200 -0.007 0.000 1.033 27 S CB -0.286 62.827 63.200 -0.145 0.000 0.887 27 S HN 0.454 nan 8.310 nan 0.000 0.447 28 N N 1.341 120.093 118.700 0.087 0.000 2.223 28 N HA -0.065 4.675 4.740 0.000 0.000 0.185 28 N C 1.953 177.487 175.510 0.040 0.000 1.016 28 N CA 1.352 54.464 53.050 0.103 0.000 0.863 28 N CB -0.544 37.985 38.487 0.071 0.000 0.983 28 N HN 0.576 nan 8.380 nan 0.000 0.429 29 S N -0.132 115.588 115.700 0.034 0.000 2.419 29 S HA -0.087 4.383 4.470 0.000 0.000 0.233 29 S C 1.841 176.470 174.600 0.047 0.000 1.016 29 S CA 0.587 58.789 58.200 0.003 0.000 0.974 29 S CB -0.248 62.970 63.200 0.031 0.000 0.786 29 S HN 0.224 nan 8.310 nan 0.000 0.492 30 L N 0.123 121.393 121.223 0.078 0.000 2.221 30 L HA 0.587 4.927 4.340 0.000 0.000 0.202 30 L C 0.245 177.172 176.870 0.096 0.000 1.074 30 L CA 0.918 55.792 54.840 0.057 0.000 0.795 30 L CB 0.077 41.953 42.059 -0.306 0.000 0.960 30 L HN 0.560 nan 8.230 nan 0.000 0.458 31 L N -1.789 119.469 121.223 0.059 0.000 2.545 31 L HA 0.402 4.742 4.340 0.000 0.000 0.258 31 L C 0.161 177.017 176.870 -0.023 0.000 0.942 31 L CA -0.604 54.253 54.840 0.029 0.000 0.855 31 L CB 1.310 43.416 42.059 0.079 0.000 1.374 31 L HN -0.155 nan 8.230 nan 0.000 0.411 32 R N 0.844 121.196 120.500 -0.247 0.000 2.221 32 R HA 0.197 4.537 4.340 0.000 0.000 0.195 32 R C -0.054 175.857 176.300 -0.648 0.000 0.956 32 R CA 0.370 56.195 56.100 -0.458 0.000 1.064 32 R CB 0.060 30.103 30.300 -0.428 0.000 1.049 32 R HN 0.681 nan 8.270 nan 0.000 0.534 33 H N 0.720 119.650 119.070 -0.234 0.000 2.855 33 H HA 0.133 4.689 4.556 -0.000 0.000 0.238 33 H C 0.585 175.877 175.328 -0.060 0.000 1.847 33 H CA -0.172 55.779 56.048 -0.161 0.000 1.368 33 H CB -0.073 29.660 29.762 -0.049 0.000 1.758 33 H HN 0.301 nan 8.280 nan 0.000 0.546 34 H N 0.703 119.854 119.070 0.135 0.000 2.421 34 H HA -0.156 4.400 4.556 -0.000 0.000 0.298 34 H C 1.775 177.177 175.328 0.124 0.000 1.087 34 H CA 1.082 57.190 56.048 0.100 0.000 1.330 34 H CB 0.281 30.075 29.762 0.053 0.000 1.388 34 H HN 0.627 nan 8.280 nan 0.000 0.526 35 N N 0.536 119.362 118.700 0.210 0.000 2.550 35 N HA -0.100 4.640 4.740 0.000 0.000 0.186 35 N C 1.209 176.823 175.510 0.172 0.000 1.110 35 N CA 0.704 53.854 53.050 0.167 0.000 0.912 35 N CB -0.107 38.445 38.487 0.108 0.000 0.968 35 N HN 0.292 nan 8.380 nan 0.000 0.448 36 M N 0.011 119.724 119.600 0.188 0.000 2.506 36 M HA 0.168 4.648 4.480 0.000 0.000 0.260 36 M C -0.080 176.387 176.300 0.279 0.000 1.104 36 M CA 0.226 55.644 55.300 0.197 0.000 1.112 36 M CB 0.032 32.732 32.600 0.167 0.000 1.401 36 M HN -0.059 nan 8.290 nan 0.000 0.473 37 V N 1.477 121.566 119.914 0.291 0.000 2.427 37 V HA 0.331 4.451 4.120 0.000 0.000 0.286 37 V C -0.699 175.651 176.094 0.428 0.000 1.034 37 V CA -0.749 61.739 62.300 0.313 0.000 0.893 37 V CB 0.950 32.938 31.823 0.275 0.000 0.982 37 V HN 0.391 nan 8.190 nan 0.000 0.452 38 Y N 2.483 122.940 120.300 0.261 0.000 2.597 38 Y HA 0.905 5.455 4.550 -0.000 0.000 0.340 38 Y C -0.465 175.526 175.900 0.151 0.000 1.097 38 Y CA -1.465 56.795 58.100 0.267 0.000 1.037 38 Y CB 1.500 40.077 38.460 0.194 0.000 1.305 38 Y HN 0.703 nan 8.280 nan 0.000 0.463 39 A N 1.722 124.606 122.820 0.107 0.000 2.337 39 A HA 0.673 4.993 4.320 0.000 0.000 0.329 39 A C 0.000 177.661 177.584 0.128 0.000 1.146 39 A CA -0.337 51.567 52.037 -0.222 0.000 0.800 39 A CB 0.418 19.039 19.000 -0.631 0.000 1.220 39 A HN 1.105 nan 8.150 nan 0.000 0.472 40 T N 0.049 114.669 114.554 0.111 0.000 2.898 40 T HA 0.562 4.912 4.350 0.000 0.000 0.301 40 T C 0.360 175.120 174.700 0.100 0.000 1.049 40 T CA 0.418 62.642 62.100 0.206 0.000 1.095 40 T CB 0.732 69.742 68.868 0.236 0.000 0.976 40 T HN 1.513 nan 8.240 nan 0.000 0.539 41 T N -1.994 112.622 114.554 0.103 0.000 2.812 41 T HA 0.472 4.822 4.350 0.000 0.000 0.294 41 T C 1.303 176.034 174.700 0.053 0.000 1.159 41 T CA -0.237 61.906 62.100 0.070 0.000 1.008 41 T CB 1.196 70.111 68.868 0.080 0.000 1.289 41 T HN 0.818 nan 8.240 nan 0.000 0.514 42 S N -0.024 115.699 115.700 0.038 0.000 2.500 42 S HA -0.116 4.354 4.470 0.000 0.000 0.239 42 S C 1.714 176.317 174.600 0.004 0.000 0.989 42 S CA 0.460 58.670 58.200 0.018 0.000 0.951 42 S CB -0.706 62.504 63.200 0.016 0.000 0.759 42 S HN 0.722 nan 8.310 nan 0.000 0.523 43 R N 1.445 121.956 120.500 0.018 0.000 2.152 43 R HA -0.020 4.320 4.340 0.000 0.000 0.232 43 R C 2.074 178.371 176.300 -0.004 0.000 1.117 43 R CA 1.441 57.546 56.100 0.009 0.000 0.981 43 R CB -0.364 29.950 30.300 0.023 0.000 0.870 43 R HN 0.717 nan 8.270 nan 0.000 0.451 44 S N -1.020 114.682 115.700 0.004 0.000 2.572 44 S HA 0.268 4.738 4.470 0.000 0.000 0.228 44 S C 1.638 176.219 174.600 -0.030 0.000 0.963 44 S CA 0.077 58.273 58.200 -0.007 0.000 0.939 44 S CB 0.995 64.206 63.200 0.018 0.000 0.804 44 S HN 0.252 nan 8.310 nan 0.000 0.480 45 A N 2.161 124.952 122.820 -0.048 0.000 1.902 45 A HA 0.182 4.502 4.320 0.000 0.000 0.217 45 A C 2.280 179.765 177.584 -0.165 0.000 1.181 45 A CA 1.562 53.544 52.037 -0.092 0.000 0.623 45 A CB -1.709 17.232 19.000 -0.097 0.000 0.818 45 A HN 0.668 nan 8.150 nan 0.000 0.443 46 G N -0.126 108.577 108.800 -0.161 0.000 2.469 46 G HA2 -0.199 3.761 3.960 0.000 0.000 0.219 46 G HA3 -0.199 3.761 3.960 0.000 0.000 0.219 46 G C 1.379 176.188 174.900 -0.152 0.000 1.150 46 G CA 1.361 46.344 45.100 -0.194 0.000 0.763 46 G HN 0.373 nan 8.290 nan 0.000 0.561 47 L N 0.238 121.406 121.223 -0.091 0.000 2.046 47 L HA 0.042 4.382 4.340 0.000 0.000 0.208 47 L C 2.774 179.619 176.870 -0.041 0.000 1.077 47 L CA 1.621 56.430 54.840 -0.053 0.000 0.747 47 L CB -0.735 41.305 42.059 -0.032 0.000 0.896 47 L HN 0.161 nan 8.230 nan 0.000 0.432 48 R N -0.155 120.316 120.500 -0.049 0.000 2.073 48 R HA -0.154 4.186 4.340 0.000 0.000 0.234 48 R C 2.247 178.526 176.300 -0.036 0.000 1.134 48 R CA 1.516 57.603 56.100 -0.021 0.000 0.952 48 R CB -0.476 29.814 30.300 -0.018 0.000 0.850 48 R HN 0.445 nan 8.270 nan 0.000 0.433 49 Q N 0.103 119.804 119.800 -0.165 0.000 2.096 49 Q HA -0.231 4.109 4.340 0.000 0.000 0.208 49 Q C 2.010 178.005 176.000 -0.008 0.000 0.993 49 Q CA 2.391 58.043 55.803 -0.251 0.000 0.862 49 Q CB -0.155 28.120 28.738 -0.772 0.000 0.915 49 Q HN 0.366 nan 8.270 nan 0.000 0.416 50 K N 0.652 121.039 120.400 -0.021 0.000 2.026 50 K HA -0.146 4.174 4.320 0.000 0.000 0.208 50 K C 2.034 178.726 176.600 0.152 0.000 1.048 50 K CA 1.225 57.554 56.287 0.070 0.000 0.929 50 K CB -0.070 32.446 32.500 0.027 0.000 0.713 50 K HN 0.080 nan 8.250 nan 0.000 0.439 51 K N 0.664 121.143 120.400 0.132 0.000 2.097 51 K HA -0.116 4.204 4.320 0.000 0.000 0.206 51 K C 1.991 178.792 176.600 0.336 0.000 1.049 51 K CA 1.620 58.018 56.287 0.185 0.000 0.933 51 K CB -0.039 32.538 32.500 0.129 0.000 0.717 51 K HN 0.149 nan 8.250 nan 0.000 0.442 52 V N -2.022 118.077 119.914 0.308 0.000 3.608 52 V HA 0.070 4.190 4.120 0.000 0.000 0.269 52 V C 0.377 176.628 176.094 0.261 0.000 1.245 52 V CA 0.170 62.685 62.300 0.358 0.000 1.138 52 V CB 0.207 32.203 31.823 0.289 0.000 0.841 52 V HN -0.051 nan 8.190 nan 0.000 0.451 53 T N 4.542 119.303 114.554 0.345 0.000 2.832 53 T HA 0.701 5.051 4.350 0.000 0.000 0.313 53 T C -0.744 174.118 174.700 0.269 0.000 1.035 53 T CA -0.029 62.241 62.100 0.283 0.000 0.950 53 T CB -0.140 69.008 68.868 0.467 0.000 0.984 53 T HN 0.603 nan 8.240 nan 0.000 0.486 54 F N -0.301 119.741 119.950 0.154 0.000 2.686 54 F HA 0.671 5.198 4.527 -0.000 0.000 0.311 54 F C -0.859 174.970 175.800 0.048 0.000 1.128 54 F CA -1.765 56.289 58.000 0.090 0.000 0.946 54 F CB 0.819 39.865 39.000 0.077 0.000 1.336 54 F HN 0.158 nan 8.300 nan 0.000 0.457 55 D N 0.986 121.548 120.400 0.269 0.000 2.351 55 D HA 0.399 5.039 4.640 0.000 0.000 0.251 55 D C -0.787 175.645 176.300 0.221 0.000 1.137 55 D CA 0.033 54.124 54.000 0.151 0.000 0.879 55 D CB 0.805 41.665 40.800 0.100 0.000 1.181 55 D HN 0.534 nan 8.370 nan 0.000 0.448 56 R N 2.560 123.133 120.500 0.121 0.000 2.346 56 R HA 0.598 4.938 4.340 0.000 0.000 0.311 56 R C -0.740 175.592 176.300 0.052 0.000 0.983 56 R CA -0.506 55.666 56.100 0.120 0.000 0.880 56 R CB 1.090 31.432 30.300 0.069 0.000 1.100 56 R HN 0.414 nan 8.270 nan 0.000 0.453 57 L N 1.856 123.105 121.223 0.043 0.000 2.346 57 L HA 0.538 4.878 4.340 0.000 0.000 0.274 57 L C -0.356 176.511 176.870 -0.005 0.000 1.007 57 L CA -0.731 54.114 54.840 0.009 0.000 0.818 57 L CB 2.032 44.092 42.059 0.002 0.000 1.284 57 L HN 0.436 nan 8.230 nan 0.000 0.424 58 Q N 1.682 121.468 119.800 -0.023 0.000 2.304 58 Q HA 0.545 4.885 4.340 0.000 0.000 0.270 58 Q C -1.753 174.214 176.000 -0.055 0.000 1.035 58 Q CA -0.503 55.277 55.803 -0.038 0.000 0.781 58 Q CB 2.914 31.620 28.738 -0.054 0.000 1.261 58 Q HN 0.418 nan 8.270 nan 0.000 0.444 59 V N 5.734 125.616 119.914 -0.053 0.000 2.349 59 V HA 0.403 4.523 4.120 0.000 0.000 0.284 59 V C -0.643 175.431 176.094 -0.033 0.000 1.014 59 V CA -0.509 61.756 62.300 -0.058 0.000 0.826 59 V CB 1.191 32.974 31.823 -0.068 0.000 1.009 59 V HN 0.674 nan 8.190 nan 0.000 0.431 60 L N 5.688 126.862 121.223 -0.082 0.000 2.287 60 L HA 0.624 4.964 4.340 0.000 0.000 0.287 60 L C -0.097 176.774 176.870 0.002 0.000 1.022 60 L CA -0.567 54.193 54.840 -0.134 0.000 0.814 60 L CB 1.543 43.318 42.059 -0.473 0.000 1.217 60 L HN 0.663 nan 8.230 nan 0.000 0.420 61 D N 0.480 120.962 120.400 0.137 0.000 2.588 61 D HA 0.138 4.778 4.640 0.000 0.000 0.268 61 D C 0.327 176.698 176.300 0.118 0.000 1.176 61 D CA -0.607 53.457 54.000 0.108 0.000 1.080 61 D CB 0.817 41.681 40.800 0.107 0.000 1.186 61 D HN 0.319 nan 8.370 nan 0.000 0.619 62 D N -1.206 119.203 120.400 0.016 0.000 2.117 62 D HA -0.163 4.477 4.640 0.000 0.000 0.197 62 D C 1.777 178.086 176.300 0.016 0.000 0.987 62 D CA 1.134 55.118 54.000 -0.026 0.000 0.829 62 D CB -0.106 40.619 40.800 -0.126 0.000 0.961 62 D HN 0.411 nan 8.370 nan 0.000 0.460 63 H N -0.085 119.048 119.070 0.105 0.000 2.319 63 H HA -0.182 4.374 4.556 0.000 0.000 0.297 63 H C 2.047 177.409 175.328 0.058 0.000 1.097 63 H CA 1.102 57.202 56.048 0.087 0.000 1.285 63 H CB -0.808 29.027 29.762 0.122 0.000 1.368 63 H HN 0.353 nan 8.280 nan 0.000 0.495 64 Y N 1.746 122.085 120.300 0.066 0.000 2.128 64 Y HA -0.235 4.315 4.550 -0.000 0.000 0.284 64 Y C 2.695 178.545 175.900 -0.084 0.000 1.154 64 Y CA 1.718 59.733 58.100 -0.142 0.000 1.149 64 Y CB -0.049 38.256 38.460 -0.259 0.000 0.976 64 Y HN -0.022 nan 8.280 nan 0.000 0.505 65 R N -0.068 120.509 120.500 0.129 0.000 2.115 65 R HA -0.117 4.223 4.340 0.000 0.000 0.226 65 R C 1.730 178.012 176.300 -0.029 0.000 1.100 65 R CA 1.258 57.381 56.100 0.038 0.000 0.980 65 R CB -0.224 30.134 30.300 0.096 0.000 0.875 65 R HN 0.416 nan 8.270 nan 0.000 0.445 66 D N 0.241 120.642 120.400 0.001 0.000 2.117 66 D HA -0.120 4.520 4.640 0.000 0.000 0.197 66 D C 1.984 178.267 176.300 -0.027 0.000 0.987 66 D CA 1.047 55.049 54.000 0.003 0.000 0.829 66 D CB -0.204 40.624 40.800 0.046 0.000 0.961 66 D HN -0.015 nan 8.370 nan 0.000 0.460 67 V N 1.287 121.163 119.914 -0.062 0.000 2.295 67 V HA -0.222 3.898 4.120 0.000 0.000 0.246 67 V C 2.524 178.544 176.094 -0.124 0.000 1.049 67 V CA 1.158 63.398 62.300 -0.100 0.000 1.024 67 V CB -0.513 31.206 31.823 -0.172 0.000 0.648 67 V HN 0.127 nan 8.190 nan 0.000 0.447 68 L N 0.466 121.554 121.223 -0.226 0.000 2.042 68 L HA -0.206 4.134 4.340 0.000 0.000 0.210 68 L C 2.432 179.238 176.870 -0.106 0.000 1.076 68 L CA 2.301 57.012 54.840 -0.215 0.000 0.749 68 L CB -0.811 41.061 42.059 -0.312 0.000 0.893 68 L HN 0.270 nan 8.230 nan 0.000 0.432 69 K N -0.507 119.849 120.400 -0.073 0.000 2.063 69 K HA -0.234 4.086 4.320 0.000 0.000 0.208 69 K C 1.964 178.549 176.600 -0.026 0.000 1.048 69 K CA 2.035 58.299 56.287 -0.038 0.000 0.928 69 K CB -0.151 32.336 32.500 -0.022 0.000 0.713 69 K HN 0.536 nan 8.250 nan 0.000 0.442 70 E N 0.139 120.329 120.200 -0.018 0.000 2.051 70 E HA -0.215 4.135 4.350 0.000 0.000 0.192 70 E C 2.140 178.739 176.600 -0.001 0.000 0.991 70 E CA 1.675 58.075 56.400 0.001 0.000 0.799 70 E CB -0.120 29.593 29.700 0.021 0.000 0.748 70 E HN 0.373 nan 8.360 nan 0.000 0.449 71 M N 0.725 120.323 119.600 -0.004 0.000 2.080 71 M HA -0.198 4.282 4.480 0.000 0.000 0.260 71 M C 2.215 178.490 176.300 -0.041 0.000 1.068 71 M CA 1.550 56.839 55.300 -0.018 0.000 1.109 71 M CB -0.227 32.363 32.600 -0.017 0.000 1.342 71 M HN -0.043 nan 8.290 nan 0.000 0.405 72 K N 0.279 120.653 120.400 -0.044 0.000 2.057 72 K HA -0.113 4.207 4.320 0.000 0.000 0.207 72 K C 2.130 178.714 176.600 -0.026 0.000 1.049 72 K CA 1.470 57.734 56.287 -0.038 0.000 0.931 72 K CB -0.320 32.157 32.500 -0.037 0.000 0.714 72 K HN 0.321 nan 8.250 nan 0.000 0.440 73 A N 1.903 124.711 122.820 -0.021 0.000 1.902 73 A HA -0.213 4.107 4.320 0.000 0.000 0.217 73 A C 1.936 179.510 177.584 -0.017 0.000 1.181 73 A CA 1.612 53.640 52.037 -0.014 0.000 0.623 73 A CB -0.283 18.712 19.000 -0.009 0.000 0.818 73 A HN 0.206 nan 8.150 nan 0.000 0.443 74 K N -0.452 119.934 120.400 -0.024 0.000 2.057 74 K HA 0.013 4.333 4.320 0.000 0.000 0.206 74 K C 2.293 178.871 176.600 -0.038 0.000 1.050 74 K CA 1.019 57.286 56.287 -0.033 0.000 0.935 74 K CB -0.319 32.153 32.500 -0.047 0.000 0.715 74 K HN 0.420 nan 8.250 nan 0.000 0.439 75 A N 1.439 124.235 122.820 -0.040 0.000 1.978 75 A HA -0.185 4.135 4.320 0.000 0.000 0.220 75 A C 2.095 179.671 177.584 -0.014 0.000 1.170 75 A CA 2.101 54.119 52.037 -0.031 0.000 0.636 75 A CB -0.684 18.299 19.000 -0.027 0.000 0.810 75 A HN 0.403 nan 8.150 nan 0.000 0.448 76 S N -0.263 115.430 115.700 -0.012 0.000 2.507 76 S HA -0.109 4.361 4.470 0.000 0.000 0.235 76 S C 1.646 176.243 174.600 -0.005 0.000 0.988 76 S CA 1.682 59.879 58.200 -0.004 0.000 0.944 76 S CB -1.021 62.177 63.200 -0.004 0.000 0.762 76 S HN 0.791 nan 8.310 nan 0.000 0.526 77 T N -0.933 113.615 114.554 -0.011 0.000 3.065 77 T HA 0.290 4.640 4.350 0.000 0.000 0.252 77 T C 0.480 175.172 174.700 -0.013 0.000 1.099 77 T CA -0.111 61.982 62.100 -0.012 0.000 1.063 77 T CB -0.407 68.451 68.868 -0.016 0.000 0.948 77 T HN 0.167 nan 8.240 nan 0.000 0.506 78 V N 2.218 122.124 119.914 -0.014 0.000 2.555 78 V HA 0.340 4.460 4.120 0.000 0.000 0.286 78 V C 0.168 176.259 176.094 -0.004 0.000 1.044 78 V CA -0.666 61.624 62.300 -0.016 0.000 1.026 78 V CB 0.946 32.756 31.823 -0.022 0.000 0.981 78 V HN 0.405 nan 8.190 nan 0.000 0.480 79 K N 3.975 124.372 120.400 -0.004 0.000 2.307 79 K HA 0.746 5.066 4.320 0.000 0.000 0.263 79 K C -0.529 176.072 176.600 0.003 0.000 0.973 79 K CA -0.366 55.924 56.287 0.004 0.000 0.846 79 K CB 1.399 33.902 32.500 0.005 0.000 1.100 79 K HN 0.831 nan 8.250 nan 0.000 0.438 80 A N 3.831 126.657 122.820 0.009 0.000 2.384 80 A HA 0.607 4.927 4.320 0.000 0.000 0.312 80 A C -1.314 176.284 177.584 0.024 0.000 1.113 80 A CA -0.922 51.122 52.037 0.011 0.000 0.779 80 A CB 1.028 20.029 19.000 0.002 0.000 1.307 80 A HN 0.841 nan 8.150 nan 0.000 0.436 81 K N 1.013 121.431 120.400 0.030 0.000 2.281 81 K HA 0.764 5.084 4.320 0.000 0.000 0.242 81 K C -1.243 175.384 176.600 0.045 0.000 0.971 81 K CA -0.704 55.604 56.287 0.035 0.000 0.834 81 K CB 1.351 33.867 32.500 0.027 0.000 1.181 81 K HN 0.490 nan 8.250 nan 0.000 0.435 82 L N 2.630 123.877 121.223 0.040 0.000 2.416 82 L HA 0.170 4.510 4.340 0.000 0.000 0.272 82 L C -0.001 176.857 176.870 -0.020 0.000 1.161 82 L CA -0.550 54.302 54.840 0.020 0.000 0.845 82 L CB 0.293 42.356 42.059 0.005 0.000 1.119 82 L HN 0.455 nan 8.230 nan 0.000 0.464 83 L N 2.342 123.540 121.223 -0.042 0.000 2.375 83 L HA 0.261 4.601 4.340 0.000 0.000 0.271 83 L C 0.736 177.509 176.870 -0.161 0.000 1.107 83 L CA -0.398 54.398 54.840 -0.074 0.000 0.806 83 L CB 1.510 43.530 42.059 -0.065 0.000 1.146 83 L HN 0.735 nan 8.230 nan 0.000 0.447 84 S N 1.067 116.683 115.700 -0.140 0.000 2.593 84 S HA 0.121 4.591 4.470 0.000 0.000 0.269 84 S C 1.225 175.698 174.600 -0.212 0.000 1.334 84 S CA -0.911 57.187 58.200 -0.169 0.000 1.015 84 S CB 1.414 64.548 63.200 -0.110 0.000 0.912 84 S HN 0.351 nan 8.310 nan 0.000 0.541 85 V N 1.991 121.753 119.914 -0.252 0.000 2.250 85 V HA -0.240 3.880 4.120 0.000 0.000 0.250 85 V C 2.678 178.656 176.094 -0.192 0.000 1.060 85 V CA 2.613 64.745 62.300 -0.280 0.000 1.030 85 V CB -1.410 30.193 31.823 -0.366 0.000 0.643 85 V HN 0.907 nan 8.190 nan 0.000 0.445 86 E N 0.035 120.149 120.200 -0.144 0.000 2.038 86 E HA -0.238 4.112 4.350 0.000 0.000 0.195 86 E C 2.223 178.754 176.600 -0.114 0.000 1.000 86 E CA 1.754 58.088 56.400 -0.111 0.000 0.803 86 E CB -0.317 29.334 29.700 -0.081 0.000 0.750 86 E HN 0.683 nan 8.360 nan 0.000 0.448 87 E N -0.105 120.024 120.200 -0.118 0.000 2.110 87 E HA -0.169 4.181 4.350 0.000 0.000 0.193 87 E C 1.992 178.490 176.600 -0.169 0.000 0.988 87 E CA 0.935 57.260 56.400 -0.125 0.000 0.804 87 E CB -0.141 29.494 29.700 -0.109 0.000 0.745 87 E HN 0.289 nan 8.360 nan 0.000 0.458 88 A N 0.539 123.254 122.820 -0.174 0.000 1.930 88 A HA -0.168 4.152 4.320 0.000 0.000 0.217 88 A C 2.386 179.873 177.584 -0.161 0.000 1.175 88 A CA 0.980 52.906 52.037 -0.186 0.000 0.627 88 A CB -0.755 18.147 19.000 -0.163 0.000 0.815 88 A HN 0.355 nan 8.150 nan 0.000 0.443 89 C N -0.010 119.207 119.300 -0.138 0.000 2.413 89 C HA -0.080 4.380 4.460 0.000 0.000 0.276 89 C C 2.498 177.419 174.990 -0.114 0.000 1.236 89 C CA 1.277 60.227 59.018 -0.113 0.000 1.735 89 C CB -0.730 26.946 27.740 -0.107 0.000 2.031 89 C HN 0.490 nan 8.230 nan 0.000 0.474 90 K N 0.899 121.231 120.400 -0.114 0.000 2.442 90 K HA 0.086 4.406 4.320 0.000 0.000 0.198 90 K C 1.420 177.969 176.600 -0.086 0.000 1.042 90 K CA 0.748 56.982 56.287 -0.089 0.000 0.958 90 K CB -0.422 32.036 32.500 -0.070 0.000 0.766 90 K HN 0.555 nan 8.250 nan 0.000 0.474 91 L N 0.899 122.030 121.223 -0.154 0.000 2.591 91 L HA 0.021 4.361 4.340 0.000 0.000 0.228 91 L C 0.312 177.086 176.870 -0.161 0.000 1.133 91 L CA 0.164 54.882 54.840 -0.203 0.000 0.880 91 L CB -0.153 41.671 42.059 -0.391 0.000 1.033 91 L HN -0.101 nan 8.230 nan 0.000 0.450 92 T N 1.862 116.331 114.554 -0.141 0.000 2.761 92 T HA 0.191 4.541 4.350 0.000 0.000 0.296 92 T C -2.312 172.248 174.700 -0.234 0.000 0.934 92 T CA -1.136 60.876 62.100 -0.148 0.000 1.091 92 T CB 0.870 69.668 68.868 -0.117 0.000 0.896 92 T HN -0.143 nan 8.240 nan 0.000 0.515 93 P HA 0.086 nan 4.420 nan 0.000 0.262 93 P C -1.845 175.174 177.300 -0.469 0.000 1.182 93 P CA -1.204 61.656 63.100 -0.401 0.000 0.761 93 P CB 0.145 31.744 31.700 -0.169 0.000 0.795 94 P HA -0.187 nan 4.420 nan 0.000 0.217 94 P C 0.565 177.495 177.300 -0.617 0.000 1.148 94 P CA 1.736 64.430 63.100 -0.676 0.000 0.834 94 P CB -0.159 31.020 31.700 -0.869 0.000 0.783 95 H N -2.345 116.612 119.070 -0.188 0.000 2.488 95 H HA 0.278 4.834 4.556 0.000 0.000 0.294 95 H C 0.483 175.741 175.328 -0.116 0.000 1.088 95 H CA -0.284 55.691 56.048 -0.122 0.000 1.086 95 H CB -0.048 29.658 29.762 -0.095 0.000 1.569 95 H HN 0.054 nan 8.280 nan 0.000 0.548 96 S N 1.129 116.784 115.700 -0.075 0.000 2.568 96 S HA 0.319 4.789 4.470 0.000 0.000 0.282 96 S C 0.724 175.288 174.600 -0.061 0.000 1.338 96 S CA -0.502 57.648 58.200 -0.083 0.000 1.045 96 S CB 0.429 63.571 63.200 -0.096 0.000 0.873 96 S HN 0.528 nan 8.310 nan 0.000 0.516 97 A N 4.863 127.636 122.820 -0.080 0.000 2.567 97 A HA 0.202 4.522 4.320 0.000 0.000 0.240 97 A C 0.692 178.262 177.584 -0.023 0.000 1.053 97 A CA -0.090 51.924 52.037 -0.039 0.000 0.755 97 A CB -0.190 18.796 19.000 -0.023 0.000 0.978 97 A HN 0.866 nan 8.150 nan 0.000 0.507 98 K N 2.469 122.847 120.400 -0.037 0.000 2.380 98 K HA 0.207 4.527 4.320 0.000 0.000 0.267 98 K C 0.338 176.851 176.600 -0.145 0.000 0.990 98 K CA 0.242 56.473 56.287 -0.094 0.000 0.946 98 K CB 0.388 32.835 32.500 -0.088 0.000 0.937 98 K HN 0.506 nan 8.250 nan 0.000 0.491 99 S N 0.660 116.159 115.700 -0.335 0.000 2.593 99 S HA 0.059 4.529 4.470 0.000 0.000 0.269 99 S C 0.546 174.942 174.600 -0.340 0.000 1.334 99 S CA -0.465 57.495 58.200 -0.400 0.000 1.015 99 S CB 0.573 63.184 63.200 -0.981 0.000 0.912 99 S HN 0.663 nan 8.310 nan 0.000 0.541 100 K N 1.902 122.101 120.400 -0.335 0.000 2.487 100 K HA 0.092 4.412 4.320 0.000 0.000 0.192 100 K C -0.451 175.718 176.600 -0.717 0.000 1.027 100 K CA 0.570 56.545 56.287 -0.520 0.000 1.054 100 K CB -0.030 32.086 32.500 -0.641 0.000 0.824 100 K HN 0.560 nan 8.250 nan 0.000 0.510 101 F N 0.521 120.289 119.950 -0.303 0.000 2.928 101 F HA 0.270 4.797 4.527 0.000 0.000 0.337 101 F C 0.937 176.659 175.800 -0.131 0.000 1.259 101 F CA -0.665 57.177 58.000 -0.263 0.000 1.267 101 F CB 0.969 39.654 39.000 -0.525 0.000 0.986 101 F HN 0.084 nan 8.300 nan 0.000 0.507 102 G N 0.734 109.517 108.800 -0.029 0.000 2.160 102 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 102 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 102 G C -0.391 174.616 174.900 0.179 0.000 1.022 102 G CA 0.312 45.452 45.100 0.067 0.000 0.741 102 G HN 0.641 nan 8.290 nan 0.000 0.508 103 Y N -3.234 117.057 120.300 -0.015 0.000 2.677 103 Y HA 0.729 5.279 4.550 -0.000 0.000 0.334 103 Y C 0.355 176.252 175.900 -0.005 0.000 1.196 103 Y CA -0.891 57.204 58.100 -0.008 0.000 1.059 103 Y CB 0.450 38.910 38.460 -0.000 0.000 1.315 103 Y HN 0.722 nan 8.280 nan 0.000 0.455 104 G N -0.121 108.744 108.800 0.108 0.000 3.175 104 G HA2 0.555 4.515 3.960 0.000 0.000 0.255 104 G HA3 0.555 4.515 3.960 0.000 0.000 0.255 104 G C 0.150 175.100 174.900 0.085 0.000 1.352 104 G CA -0.728 44.380 45.100 0.014 0.000 1.037 104 G HN 1.202 nan 8.290 nan 0.000 0.556 105 A N -0.569 122.254 122.820 0.004 0.000 1.930 105 A HA 0.064 4.384 4.320 0.000 0.000 0.217 105 A C 2.219 179.766 177.584 -0.060 0.000 1.175 105 A CA 2.000 54.018 52.037 -0.032 0.000 0.627 105 A CB -0.387 18.553 19.000 -0.100 0.000 0.815 105 A HN 0.472 nan 8.150 nan 0.000 0.443 106 K N 0.542 120.900 120.400 -0.070 0.000 2.097 106 K HA -0.108 4.212 4.320 0.000 0.000 0.206 106 K C 1.513 178.091 176.600 -0.036 0.000 1.049 106 K CA 1.575 57.815 56.287 -0.079 0.000 0.933 106 K CB -0.209 32.249 32.500 -0.071 0.000 0.717 106 K HN 0.482 nan 8.250 nan 0.000 0.442 107 D N -0.066 120.343 120.400 0.015 0.000 2.117 107 D HA -0.144 4.496 4.640 0.000 0.000 0.197 107 D C 1.910 178.211 176.300 0.001 0.000 0.987 107 D CA 1.029 55.047 54.000 0.030 0.000 0.829 107 D CB -0.284 40.579 40.800 0.105 0.000 0.961 107 D HN -0.053 nan 8.370 nan 0.000 0.460 108 V N 1.397 121.332 119.914 0.035 0.000 2.261 108 V HA -0.249 3.871 4.120 0.000 0.000 0.246 108 V C 2.530 178.591 176.094 -0.055 0.000 1.047 108 V CA 1.711 64.008 62.300 -0.004 0.000 1.015 108 V CB -0.357 31.498 31.823 0.052 0.000 0.642 108 V HN 0.136 nan 8.190 nan 0.000 0.446 109 R N 0.275 120.733 120.500 -0.070 0.000 2.096 109 R HA -0.104 4.236 4.340 0.000 0.000 0.235 109 R C 1.807 178.063 176.300 -0.073 0.000 1.127 109 R CA 1.389 57.435 56.100 -0.090 0.000 0.968 109 R CB -0.400 29.823 30.300 -0.129 0.000 0.861 109 R HN 0.479 nan 8.270 nan 0.000 0.440 110 N N 0.942 119.605 118.700 -0.062 0.000 2.461 110 N HA 0.044 4.784 4.740 0.000 0.000 0.188 110 N C 0.208 175.688 175.510 -0.050 0.000 1.134 110 N CA 0.353 53.373 53.050 -0.050 0.000 0.878 110 N CB 0.169 38.631 38.487 -0.041 0.000 0.972 110 N HN 0.157 nan 8.380 nan 0.000 0.456 111 L N 0.287 121.474 121.223 -0.061 0.000 3.843 111 L HA -0.238 4.102 4.340 0.000 0.000 0.411 111 L C 0.284 177.115 176.870 -0.065 0.000 1.205 111 L CA 0.051 54.849 54.840 -0.069 0.000 0.945 111 L CB -2.690 39.333 42.059 -0.060 0.000 1.929 111 L HN 0.142 nan 8.230 nan 0.000 0.934 112 S N -0.694 114.967 115.700 -0.064 0.000 2.568 112 S HA 0.260 4.730 4.470 0.000 0.000 0.282 112 S C 1.529 176.083 174.600 -0.077 0.000 1.338 112 S CA -0.042 58.125 58.200 -0.056 0.000 1.045 112 S CB 1.691 64.869 63.200 -0.038 0.000 0.873 112 S HN 0.491 nan 8.310 nan 0.000 0.516 113 S N 2.367 118.035 115.700 -0.052 0.000 2.400 113 S HA -0.130 4.340 4.470 0.000 0.000 0.232 113 S C 1.703 176.263 174.600 -0.066 0.000 1.025 113 S CA 0.790 58.963 58.200 -0.046 0.000 0.993 113 S CB -0.437 62.750 63.200 -0.022 0.000 0.808 113 S HN 0.720 nan 8.310 nan 0.000 0.478 114 K N 1.667 122.020 120.400 -0.079 0.000 2.103 114 K HA 0.195 4.515 4.320 0.000 0.000 0.204 114 K C 2.343 178.753 176.600 -0.316 0.000 1.052 114 K CA 1.152 57.382 56.287 -0.095 0.000 0.945 114 K CB -0.780 31.711 32.500 -0.015 0.000 0.722 114 K HN 0.458 nan 8.250 nan 0.000 0.443 115 A N 0.652 123.190 122.820 -0.470 0.000 1.841 115 A HA -0.111 4.209 4.320 0.000 0.000 0.214 115 A C 2.380 179.659 177.584 -0.509 0.000 1.195 115 A CA 1.701 53.187 52.037 -0.918 0.000 0.611 115 A CB -0.767 17.927 19.000 -0.510 0.000 0.835 115 A HN 0.081 nan 8.150 nan 0.000 0.443 116 V N 0.900 120.655 119.914 -0.265 0.000 2.343 116 V HA -0.311 3.809 4.120 0.000 0.000 0.247 116 V C 2.176 178.219 176.094 -0.086 0.000 1.051 116 V CA 2.340 64.532 62.300 -0.180 0.000 1.036 116 V CB -1.261 30.507 31.823 -0.092 0.000 0.654 116 V HN 0.638 nan 8.190 nan 0.000 0.451 117 N N -1.051 117.638 118.700 -0.018 0.000 2.120 117 N HA -0.213 4.527 4.740 0.000 0.000 0.188 117 N C 1.993 177.535 175.510 0.053 0.000 1.024 117 N CA 1.176 54.266 53.050 0.067 0.000 0.852 117 N CB -0.257 38.253 38.487 0.038 0.000 1.003 117 N HN 0.599 nan 8.380 nan 0.000 0.424 118 H N 1.402 120.412 119.070 -0.100 0.000 2.321 118 H HA -0.045 4.511 4.556 0.000 0.000 0.300 118 H C 2.102 177.398 175.328 -0.054 0.000 1.087 118 H CA 1.241 57.247 56.048 -0.071 0.000 1.319 118 H CB -0.028 29.719 29.762 -0.026 0.000 1.379 118 H HN 0.177 nan 8.280 nan 0.000 0.501 119 I N 0.337 120.824 120.570 -0.138 0.000 2.194 119 I HA -0.330 3.840 4.170 0.000 0.000 0.246 119 I C 2.383 178.405 176.117 -0.158 0.000 1.093 119 I CA 1.690 62.887 61.300 -0.173 0.000 1.355 119 I CB -0.434 37.444 38.000 -0.204 0.000 1.046 119 I HN 0.359 nan 8.210 nan 0.000 0.413 120 H N -0.208 118.823 119.070 -0.066 0.000 2.353 120 H HA -0.156 4.400 4.556 -0.000 0.000 0.300 120 H C 2.551 177.882 175.328 0.006 0.000 1.090 120 H CA 1.775 57.817 56.048 -0.009 0.000 1.327 120 H CB -0.030 29.714 29.762 -0.031 0.000 1.383 120 H HN 0.384 nan 8.280 nan 0.000 0.508 121 S N 0.132 115.851 115.700 0.033 0.000 2.382 121 S HA -0.137 4.333 4.470 0.000 0.000 0.228 121 S C 2.251 176.781 174.600 -0.116 0.000 1.027 121 S CA 1.243 59.413 58.200 -0.049 0.000 0.991 121 S CB -0.724 62.419 63.200 -0.095 0.000 0.823 121 S HN 0.158 nan 8.310 nan 0.000 0.469 122 V N 0.853 120.635 119.914 -0.220 0.000 2.307 122 V HA -0.126 3.994 4.120 0.000 0.000 0.245 122 V C 2.258 178.340 176.094 -0.021 0.000 1.045 122 V CA 1.826 64.012 62.300 -0.190 0.000 1.024 122 V CB -1.125 30.545 31.823 -0.255 0.000 0.651 122 V HN 0.715 nan 8.190 nan 0.000 0.449 123 W N 1.403 122.632 121.300 -0.118 0.000 2.335 123 W HA -0.245 4.415 4.660 -0.000 0.000 0.311 123 W C 2.546 179.039 176.519 -0.043 0.000 1.213 123 W CA 2.382 59.689 57.345 -0.063 0.000 1.274 123 W CB -0.148 29.292 29.460 -0.032 0.000 1.148 123 W HN 0.243 nan 8.180 nan 0.000 0.498 124 K N 0.576 121.040 120.400 0.107 0.000 2.032 124 K HA -0.267 4.053 4.320 0.000 0.000 0.209 124 K C 1.997 178.540 176.600 -0.096 0.000 1.048 124 K CA 2.112 58.401 56.287 0.005 0.000 0.927 124 K CB -0.877 31.654 32.500 0.051 0.000 0.712 124 K HN 0.024 nan 8.250 nan 0.000 0.441 125 D N 0.625 120.971 120.400 -0.091 0.000 2.123 125 D HA -0.191 4.449 4.640 0.000 0.000 0.196 125 D C 2.032 178.241 176.300 -0.151 0.000 0.992 125 D CA 1.100 55.036 54.000 -0.106 0.000 0.833 125 D CB 0.051 40.792 40.800 -0.099 0.000 0.954 125 D HN 0.272 nan 8.370 nan 0.000 0.455 126 L N 0.350 121.442 121.223 -0.217 0.000 2.042 126 L HA -0.192 4.148 4.340 0.000 0.000 0.210 126 L C 2.797 179.481 176.870 -0.311 0.000 1.076 126 L CA 0.762 55.428 54.840 -0.290 0.000 0.749 126 L CB -0.376 41.433 42.059 -0.417 0.000 0.893 126 L HN 0.118 nan 8.230 nan 0.000 0.432 127 L N -0.797 120.207 121.223 -0.366 0.000 2.093 127 L HA -0.180 4.160 4.340 0.000 0.000 0.208 127 L C 2.449 179.221 176.870 -0.164 0.000 1.085 127 L CA 1.234 55.903 54.840 -0.286 0.000 0.755 127 L CB -0.463 41.434 42.059 -0.269 0.000 0.904 127 L HN 0.300 nan 8.230 nan 0.000 0.435 128 E N -0.829 119.290 120.200 -0.134 0.000 2.112 128 E HA -0.106 4.244 4.350 0.000 0.000 0.190 128 E C 0.379 176.931 176.600 -0.080 0.000 0.979 128 E CA 0.464 56.811 56.400 -0.088 0.000 0.814 128 E CB 0.229 29.889 29.700 -0.068 0.000 0.762 128 E HN 0.213 nan 8.360 nan 0.000 0.460 129 D N 0.131 120.475 120.400 -0.094 0.000 2.425 129 D HA 0.051 4.691 4.640 0.000 0.000 0.240 129 D C -0.122 176.125 176.300 -0.088 0.000 1.080 129 D CA -0.206 53.747 54.000 -0.077 0.000 0.836 129 D CB 1.433 42.193 40.800 -0.067 0.000 1.125 129 D HN -0.033 nan 8.370 nan 0.000 0.525 130 T N 0.383 114.895 114.554 -0.071 0.000 3.174 130 T HA 0.204 4.554 4.350 0.000 0.000 0.269 130 T C 1.131 175.800 174.700 -0.051 0.000 1.017 130 T CA 0.301 62.359 62.100 -0.070 0.000 0.899 130 T CB -0.228 68.603 68.868 -0.062 0.000 1.077 130 T HN 0.203 nan 8.240 nan 0.000 0.552 131 V N -3.128 116.761 119.914 -0.042 0.000 3.305 131 V HA 0.372 4.492 4.120 0.000 0.000 0.247 131 V C 0.589 176.674 176.094 -0.016 0.000 1.426 131 V CA -0.078 62.207 62.300 -0.026 0.000 1.162 131 V CB -0.284 31.527 31.823 -0.020 0.000 0.961 131 V HN 0.293 nan 8.190 nan 0.000 0.449 132 T N 4.679 119.221 114.554 -0.020 0.000 2.769 132 T HA 0.341 4.691 4.350 0.000 0.000 0.293 132 T C -2.511 172.189 174.700 -0.001 0.000 0.931 132 T CA -0.382 61.715 62.100 -0.005 0.000 1.139 132 T CB 0.577 69.441 68.868 -0.007 0.000 0.881 132 T HN 0.348 nan 8.240 nan 0.000 0.532 133 P HA 0.100 nan 4.420 nan 0.000 0.262 133 P C -0.168 177.137 177.300 0.009 0.000 1.182 133 P CA 0.032 63.150 63.100 0.030 0.000 0.761 133 P CB 0.276 32.040 31.700 0.106 0.000 0.795 134 I N 2.461 123.019 120.570 -0.019 0.000 2.428 134 I HA 0.125 4.295 4.170 0.000 0.000 0.289 134 I C 1.001 177.111 176.117 -0.013 0.000 1.019 134 I CA -0.373 60.919 61.300 -0.012 0.000 1.351 134 I CB 0.663 38.645 38.000 -0.031 0.000 1.412 134 I HN 0.323 nan 8.210 nan 0.000 0.513 135 D N 4.187 124.594 120.400 0.012 0.000 2.423 135 D HA 0.168 4.808 4.640 0.000 0.000 0.238 135 D C -0.368 175.907 176.300 -0.040 0.000 1.142 135 D CA 0.266 54.261 54.000 -0.007 0.000 0.884 135 D CB 0.774 41.584 40.800 0.018 0.000 1.199 135 D HN 0.618 nan 8.370 nan 0.000 0.438 136 T N -0.527 113.974 114.554 -0.088 0.000 2.900 136 T HA 0.560 4.910 4.350 0.000 0.000 0.295 136 T C -0.355 174.201 174.700 -0.240 0.000 1.044 136 T CA -1.005 61.000 62.100 -0.158 0.000 0.995 136 T CB 1.554 70.352 68.868 -0.116 0.000 1.072 136 T HN 0.217 nan 8.240 nan 0.000 0.473 137 T N 2.713 116.968 114.554 -0.500 0.000 2.799 137 T HA 0.533 4.883 4.350 0.000 0.000 0.286 137 T C -0.164 174.264 174.700 -0.453 0.000 0.973 137 T CA -0.574 61.200 62.100 -0.544 0.000 1.035 137 T CB 0.593 68.968 68.868 -0.821 0.000 0.932 137 T HN 0.716 nan 8.240 nan 0.000 0.469 138 I N 4.313 124.789 120.570 -0.157 0.000 2.354 138 I HA 0.482 4.652 4.170 0.000 0.000 0.292 138 I C -0.799 175.354 176.117 0.058 0.000 0.989 138 I CA -0.728 60.571 61.300 -0.001 0.000 1.188 138 I CB 0.559 38.605 38.000 0.078 0.000 1.342 138 I HN 0.410 nan 8.210 nan 0.000 0.457 139 M N 6.318 126.007 119.600 0.149 0.000 2.619 139 M HA 0.523 5.003 4.480 0.000 0.000 0.297 139 M C -0.606 175.763 176.300 0.114 0.000 1.229 139 M CA -0.660 54.731 55.300 0.151 0.000 0.860 139 M CB 1.846 34.593 32.600 0.244 0.000 1.741 139 M HN 0.579 nan 8.290 nan 0.000 0.462 140 A N 2.139 125.005 122.820 0.076 0.000 2.289 140 A HA 0.489 4.809 4.320 0.000 0.000 0.298 140 A C -0.044 177.576 177.584 0.060 0.000 1.208 140 A CA -0.589 51.483 52.037 0.059 0.000 0.845 140 A CB 0.357 19.378 19.000 0.035 0.000 1.125 140 A HN 0.693 nan 8.150 nan 0.000 0.517 141 K N 2.525 122.962 120.400 0.062 0.000 2.350 141 K HA 0.080 4.400 4.320 0.000 0.000 0.279 141 K C -0.638 175.968 176.600 0.010 0.000 1.027 141 K CA -0.219 56.090 56.287 0.036 0.000 0.969 141 K CB 0.497 33.023 32.500 0.045 0.000 0.954 141 K HN 0.636 nan 8.250 nan 0.000 0.474 142 N N 3.931 122.608 118.700 -0.038 0.000 2.521 142 N HA 0.102 4.842 4.740 0.000 0.000 0.236 142 N C -0.577 174.803 175.510 -0.217 0.000 1.067 142 N CA 0.060 53.047 53.050 -0.105 0.000 0.939 142 N CB 0.832 39.256 38.487 -0.106 0.000 1.201 142 N HN 0.447 nan 8.380 nan 0.000 0.511 143 E N 0.380 120.438 120.200 -0.237 0.000 2.256 143 E HA 0.459 4.809 4.350 0.000 0.000 0.267 143 E C -0.625 175.540 176.600 -0.725 0.000 0.892 143 E CA -0.945 55.186 56.400 -0.448 0.000 0.775 143 E CB 2.489 31.976 29.700 -0.354 0.000 1.207 143 E HN 0.062 nan 8.360 nan 0.000 0.420 144 V N 3.372 122.721 119.914 -0.941 0.000 2.427 144 V HA 0.457 4.577 4.120 0.000 0.000 0.286 144 V C -0.766 174.672 176.094 -1.093 0.000 1.034 144 V CA -0.277 61.491 62.300 -0.888 0.000 0.893 144 V CB 0.114 31.542 31.823 -0.659 0.000 0.982 144 V HN 0.506 nan 8.190 nan 0.000 0.452 145 F N 2.337 121.940 119.950 -0.579 0.000 2.675 145 F HA 0.628 5.155 4.527 -0.000 0.000 0.324 145 F C 0.103 175.708 175.800 -0.324 0.000 1.106 145 F CA -0.780 56.954 58.000 -0.445 0.000 0.970 145 F CB 1.310 40.041 39.000 -0.449 0.000 1.385 145 F HN 0.526 nan 8.300 nan 0.000 0.489 146 C N 2.439 121.842 119.300 0.172 0.000 2.358 146 C HA 0.804 5.264 4.460 0.000 0.000 0.342 146 C C -0.048 175.164 174.990 0.371 0.000 1.234 146 C CA -0.723 58.438 59.018 0.237 0.000 1.969 146 C CB 0.149 27.977 27.740 0.147 0.000 2.346 146 C HN 0.725 nan 8.230 nan 0.000 0.525 147 V N 5.622 125.767 119.914 0.384 0.000 2.655 147 V HA 0.337 4.457 4.120 0.000 0.000 0.300 147 V C -0.128 176.044 176.094 0.130 0.000 1.044 147 V CA 0.246 62.696 62.300 0.249 0.000 1.095 147 V CB 0.187 32.077 31.823 0.111 0.000 0.952 147 V HN 0.982 nan 8.190 nan 0.000 0.485 155 K N 3.098 123.520 120.400 0.037 0.000 2.350 155 K HA 0.230 4.550 4.320 0.000 0.000 0.279 155 K C -2.192 174.444 176.600 0.060 0.000 1.027 155 K CA -1.498 54.772 56.287 -0.028 0.000 0.969 155 K CB 0.404 32.746 32.500 -0.264 0.000 0.954 155 K HN 0.185 nan 8.250 nan 0.000 0.474 156 P HA 0.025 nan 4.420 nan 0.000 0.274 156 P C -0.904 176.443 177.300 0.080 0.000 1.231 156 P CA -0.431 62.697 63.100 0.047 0.000 0.790 156 P CB 0.612 32.321 31.700 0.015 0.000 0.951 157 A N 3.061 125.935 122.820 0.090 0.000 2.567 157 A HA 0.015 4.335 4.320 0.000 0.000 0.240 157 A C 0.583 178.218 177.584 0.086 0.000 1.053 157 A CA 0.172 52.270 52.037 0.102 0.000 0.755 157 A CB -0.482 18.562 19.000 0.074 0.000 0.978 157 A HN 0.465 nan 8.150 nan 0.000 0.507 158 R N 0.645 121.213 120.500 0.113 0.000 2.694 158 R HA 0.365 4.705 4.340 0.000 0.000 0.268 158 R C -0.598 175.759 176.300 0.095 0.000 1.061 158 R CA 0.031 56.197 56.100 0.110 0.000 1.133 158 R CB 0.278 30.659 30.300 0.134 0.000 1.020 158 R HN 0.684 nan 8.270 nan 0.000 0.475 159 L N 3.335 124.619 121.223 0.102 0.000 2.307 159 L HA 0.480 4.820 4.340 0.000 0.000 0.284 159 L C -0.391 176.569 176.870 0.150 0.000 1.023 159 L CA -0.812 54.091 54.840 0.105 0.000 0.810 159 L CB 1.495 43.599 42.059 0.074 0.000 1.231 159 L HN 0.493 nan 8.230 nan 0.000 0.423 160 I N 3.359 124.033 120.570 0.174 0.000 2.404 160 I HA 0.520 4.690 4.170 0.000 0.000 0.293 160 I C -0.881 175.419 176.117 0.305 0.000 0.992 160 I CA -0.306 61.134 61.300 0.233 0.000 1.149 160 I CB 1.757 39.882 38.000 0.208 0.000 1.315 160 I HN 0.231 nan 8.210 nan 0.000 0.446 161 V N 8.744 128.840 119.914 0.304 0.000 2.483 161 V HA 0.581 4.701 4.120 0.000 0.000 0.297 161 V C -0.878 175.390 176.094 0.289 0.000 1.027 161 V CA -0.473 61.956 62.300 0.214 0.000 0.855 161 V CB 1.128 33.050 31.823 0.165 0.000 0.995 161 V HN 0.609 nan 8.190 nan 0.000 0.424 162 F N 4.945 124.942 119.950 0.077 0.000 2.619 162 F HA 0.938 5.465 4.527 -0.000 0.000 0.308 162 F C -3.096 172.746 175.800 0.071 0.000 1.097 162 F CA -2.651 55.395 58.000 0.077 0.000 0.953 162 F CB 1.744 40.784 39.000 0.067 0.000 1.287 162 F HN 0.296 nan 8.300 nan 0.000 0.446 163 P HA 0.184 nan 4.420 nan 0.000 0.279 163 P C -0.991 176.431 177.300 0.203 0.000 1.276 163 P CA -0.159 63.010 63.100 0.114 0.000 0.801 163 P CB 1.168 32.944 31.700 0.127 0.000 1.127 164 D N -0.648 119.855 120.400 0.171 0.000 2.419 164 D HA -0.072 4.568 4.640 0.000 0.000 0.236 164 D C 1.386 177.820 176.300 0.223 0.000 1.165 164 D CA -0.262 53.867 54.000 0.214 0.000 0.882 164 D CB 0.267 41.245 40.800 0.298 0.000 1.201 164 D HN 0.089 nan 8.370 nan 0.000 0.443 165 L N 3.572 124.904 121.223 0.181 0.000 2.064 165 L HA -0.085 4.255 4.340 0.000 0.000 0.216 165 L C 2.063 179.071 176.870 0.229 0.000 1.077 165 L CA 2.654 57.588 54.840 0.157 0.000 0.766 165 L CB -1.189 40.907 42.059 0.061 0.000 0.890 165 L HN 0.687 nan 8.230 nan 0.000 0.435 166 G N -1.469 107.536 108.800 0.342 0.000 2.440 166 G HA2 -0.204 3.756 3.960 0.000 0.000 0.218 166 G HA3 -0.204 3.756 3.960 0.000 0.000 0.218 166 G C 1.550 176.561 174.900 0.186 0.000 1.154 166 G CA 1.105 46.422 45.100 0.363 0.000 0.767 166 G HN 0.369 nan 8.290 nan 0.000 0.552 167 V N 0.938 120.956 119.914 0.174 0.000 2.295 167 V HA -0.194 3.926 4.120 0.000 0.000 0.246 167 V C 2.936 179.113 176.094 0.139 0.000 1.049 167 V CA 2.048 64.424 62.300 0.127 0.000 1.024 167 V CB -0.525 31.366 31.823 0.114 0.000 0.648 167 V HN 0.339 nan 8.190 nan 0.000 0.447 168 R N -0.138 120.453 120.500 0.152 0.000 2.083 168 R HA -0.150 4.190 4.340 0.000 0.000 0.237 168 R C 2.242 178.606 176.300 0.106 0.000 1.137 168 R CA 1.665 57.848 56.100 0.137 0.000 0.951 168 R CB -0.841 29.534 30.300 0.124 0.000 0.851 168 R HN 0.436 nan 8.270 nan 0.000 0.434 169 V N 0.767 120.734 119.914 0.090 0.000 2.343 169 V HA -0.315 3.805 4.120 0.000 0.000 0.247 169 V C 2.593 178.716 176.094 0.049 0.000 1.051 169 V CA 1.691 64.013 62.300 0.038 0.000 1.036 169 V CB -0.571 31.264 31.823 0.019 0.000 0.654 169 V HN 0.460 nan 8.190 nan 0.000 0.451 170 C N -0.129 119.243 119.300 0.119 0.000 2.413 170 C HA -0.158 4.302 4.460 0.000 0.000 0.277 170 C C 2.676 177.846 174.990 0.299 0.000 1.265 170 C CA 0.992 60.168 59.018 0.263 0.000 1.752 170 C CB -1.062 26.878 27.740 0.333 0.000 1.998 170 C HN 0.627 nan 8.230 nan 0.000 0.489 171 E N 0.807 121.133 120.200 0.210 0.000 2.085 171 E HA -0.236 4.114 4.350 0.000 0.000 0.194 171 E C 2.155 178.875 176.600 0.199 0.000 0.994 171 E CA 1.272 57.804 56.400 0.221 0.000 0.801 171 E CB -0.163 29.675 29.700 0.230 0.000 0.743 171 E HN 0.646 nan 8.360 nan 0.000 0.453 172 K N 0.367 120.853 120.400 0.142 0.000 2.026 172 K HA -0.128 4.192 4.320 0.000 0.000 0.208 172 K C 2.216 178.874 176.600 0.096 0.000 1.048 172 K CA 1.445 57.801 56.287 0.116 0.000 0.929 172 K CB -0.153 32.338 32.500 -0.014 0.000 0.713 172 K HN 0.093 nan 8.250 nan 0.000 0.439 173 M N 0.431 120.044 119.600 0.022 0.000 2.082 173 M HA -0.234 4.246 4.480 0.000 0.000 0.258 173 M C 2.444 178.782 176.300 0.063 0.000 1.069 173 M CA 1.958 57.201 55.300 -0.096 0.000 1.102 173 M CB -0.398 31.938 32.600 -0.440 0.000 1.336 173 M HN 0.270 nan 8.290 nan 0.000 0.404 174 A N -0.647 122.344 122.820 0.286 0.000 1.897 174 A HA -0.006 4.314 4.320 0.000 0.000 0.215 174 A C 1.892 179.574 177.584 0.163 0.000 1.181 174 A CA 1.351 53.593 52.037 0.341 0.000 0.620 174 A CB -0.267 18.952 19.000 0.365 0.000 0.821 174 A HN 0.502 nan 8.150 nan 0.000 0.443 175 L N -3.351 117.953 121.223 0.134 0.000 3.039 175 L HA 0.198 4.538 4.340 0.000 0.000 0.269 175 L C 1.837 178.734 176.870 0.045 0.000 1.169 175 L CA 0.031 54.889 54.840 0.030 0.000 0.986 175 L CB 0.141 42.191 42.059 -0.016 0.000 1.377 175 L HN 0.460 nan 8.230 nan 0.000 0.575 176 Y N 1.351 121.664 120.300 0.021 0.000 2.165 176 Y HA -0.335 4.215 4.550 0.000 0.000 0.286 176 Y C 2.170 178.102 175.900 0.052 0.000 1.155 176 Y CA 2.298 60.428 58.100 0.050 0.000 1.164 176 Y CB 0.103 38.583 38.460 0.032 0.000 0.978 176 Y HN 0.238 nan 8.280 nan 0.000 0.513 177 D N -0.811 119.609 120.400 0.033 0.000 2.117 177 D HA -0.167 4.473 4.640 0.000 0.000 0.198 177 D C 2.237 178.470 176.300 -0.112 0.000 0.982 177 D CA 1.450 55.422 54.000 -0.046 0.000 0.828 177 D CB -0.241 40.581 40.800 0.038 0.000 0.967 177 D HN 0.249 nan 8.370 nan 0.000 0.464 178 V N 0.466 120.320 119.914 -0.101 0.000 2.255 178 V HA -0.236 3.884 4.120 0.000 0.000 0.247 178 V C 2.695 178.680 176.094 -0.181 0.000 1.051 178 V CA 1.895 64.112 62.300 -0.138 0.000 1.018 178 V CB -0.669 31.034 31.823 -0.201 0.000 0.641 178 V HN 0.348 nan 8.190 nan 0.000 0.445 179 V N -2.480 117.306 119.914 -0.215 0.000 2.759 179 V HA -0.109 4.011 4.120 0.000 0.000 0.256 179 V C 2.101 178.041 176.094 -0.258 0.000 1.080 179 V CA 2.113 64.284 62.300 -0.215 0.000 1.101 179 V CB -0.420 31.301 31.823 -0.171 0.000 0.698 179 V HN 0.462 nan 8.190 nan 0.000 0.477 180 S N 0.500 116.037 115.700 -0.271 0.000 2.406 180 S HA -0.045 4.425 4.470 0.000 0.000 0.224 180 S C 1.927 176.430 174.600 -0.162 0.000 1.030 180 S CA 1.713 59.773 58.200 -0.233 0.000 0.958 180 S CB -0.126 62.867 63.200 -0.344 0.000 0.811 180 S HN 0.765 nan 8.310 nan 0.000 0.489 181 T N 1.712 116.170 114.554 -0.160 0.000 3.038 181 T HA 0.285 4.635 4.350 0.000 0.000 0.244 181 T C 1.705 176.309 174.700 -0.160 0.000 1.016 181 T CA -0.050 61.974 62.100 -0.125 0.000 1.098 181 T CB -0.148 68.670 68.868 -0.083 0.000 0.954 181 T HN 0.175 nan 8.240 nan 0.000 0.469 182 L N 1.927 123.051 121.223 -0.165 0.000 2.017 182 L HA -0.021 4.319 4.340 0.000 0.000 0.208 182 L C -0.979 175.729 176.870 -0.271 0.000 1.073 182 L CA 1.593 56.339 54.840 -0.156 0.000 0.745 182 L CB -0.878 41.140 42.059 -0.068 0.000 0.894 182 L HN 0.126 nan 8.230 nan 0.000 0.432 183 P HA -0.243 nan 4.420 nan 0.000 0.215 183 P C 1.355 178.230 177.300 -0.709 0.000 1.157 183 P CA 1.390 64.037 63.100 -0.756 0.000 0.874 183 P CB -0.182 30.632 31.700 -1.478 0.000 0.790 184 Q N -0.048 119.409 119.800 -0.572 0.000 2.167 184 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 184 Q C 1.950 177.831 176.000 -0.198 0.000 0.970 184 Q CA 1.377 57.025 55.803 -0.257 0.000 0.855 184 Q CB -0.665 28.012 28.738 -0.101 0.000 0.911 184 Q HN 0.082 nan 8.270 nan 0.000 0.438 185 V N 0.015 119.814 119.914 -0.191 0.000 2.427 185 V HA -0.194 3.926 4.120 0.000 0.000 0.248 185 V C 2.434 178.440 176.094 -0.146 0.000 1.051 185 V CA 1.354 63.573 62.300 -0.134 0.000 1.048 185 V CB -0.307 31.453 31.823 -0.104 0.000 0.666 185 V HN 0.130 nan 8.190 nan 0.000 0.456 186 V N -0.974 118.818 119.914 -0.202 0.000 2.488 186 V HA -0.102 4.018 4.120 0.000 0.000 0.246 186 V C 1.998 177.905 176.094 -0.311 0.000 1.046 186 V CA 1.879 64.050 62.300 -0.215 0.000 1.053 186 V CB -0.281 31.406 31.823 -0.228 0.000 0.679 186 V HN 0.457 nan 8.190 nan 0.000 0.458 187 M N -1.392 117.967 119.600 -0.401 0.000 2.421 187 M HA 0.377 4.857 4.480 0.000 0.000 0.258 187 M C 1.447 177.605 176.300 -0.238 0.000 1.122 187 M CA 0.791 55.763 55.300 -0.547 0.000 1.078 187 M CB 0.624 32.793 32.600 -0.717 0.000 1.380 187 M HN 0.455 nan 8.290 nan 0.000 0.499 188 G N 1.570 110.272 108.800 -0.164 0.000 2.583 188 G HA2 -0.385 3.575 3.960 0.000 0.000 0.292 188 G HA3 -0.385 3.575 3.960 0.000 0.000 0.292 188 G C 0.775 175.611 174.900 -0.106 0.000 1.203 188 G CA 0.748 45.792 45.100 -0.094 0.000 0.987 188 G HN 0.527 nan 8.290 nan 0.000 0.554 189 S N -0.517 115.131 115.700 -0.088 0.000 2.507 189 S HA 0.096 4.566 4.470 0.000 0.000 0.235 189 S C 2.172 176.579 174.600 -0.322 0.000 0.988 189 S CA 1.929 60.001 58.200 -0.215 0.000 0.944 189 S CB -0.055 63.045 63.200 -0.166 0.000 0.762 189 S HN 1.014 nan 8.310 nan 0.000 0.526 190 S N 0.206 115.859 115.700 -0.078 0.000 2.489 190 S HA 0.125 4.595 4.470 0.000 0.000 0.228 190 S C 0.246 174.842 174.600 -0.006 0.000 0.995 190 S CA -0.116 58.110 58.200 0.044 0.000 0.934 190 S CB -0.403 62.923 63.200 0.210 0.000 0.771 190 S HN 0.704 nan 8.310 nan 0.000 0.522 191 Y N 3.054 123.206 120.300 -0.246 0.000 2.637 191 Y HA 0.418 4.968 4.550 0.000 0.000 0.350 191 Y C 1.252 176.930 175.900 -0.371 0.000 1.069 191 Y CA -1.376 56.552 58.100 -0.288 0.000 1.397 191 Y CB 0.001 38.290 38.460 -0.285 0.000 1.163 191 Y HN 0.059 nan 8.280 nan 0.000 0.527 192 G N 4.410 112.791 108.800 -0.699 0.000 2.484 192 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 192 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 192 G C 1.005 175.394 174.900 -0.851 0.000 1.130 192 G CA 0.150 44.873 45.100 -0.629 0.000 0.784 192 G HN 0.624 nan 8.290 nan 0.000 0.543 193 F N 1.254 120.491 119.950 -1.188 0.000 2.748 193 F HA 0.058 4.585 4.527 -0.000 0.000 0.299 193 F C 2.799 178.310 175.800 -0.481 0.000 1.154 193 F CA 0.593 58.001 58.000 -0.987 0.000 1.446 193 F CB -0.057 38.355 39.000 -0.979 0.000 1.112 193 F HN 0.362 nan 8.300 nan 0.000 0.584 194 Q N -0.591 118.909 119.800 -0.501 0.000 2.436 194 Q HA -0.121 4.219 4.340 0.000 0.000 0.209 194 Q C -0.592 175.283 176.000 -0.209 0.000 0.965 194 Q CA 0.902 56.530 55.803 -0.292 0.000 0.910 194 Q CB -0.361 28.111 28.738 -0.444 0.000 0.980 194 Q HN 0.278 nan 8.270 nan 0.000 0.491 195 Y N 1.963 122.258 120.300 -0.007 0.000 2.330 195 Y HA 0.286 4.836 4.550 -0.000 0.000 0.336 195 Y C 0.514 176.237 175.900 -0.294 0.000 1.036 195 Y CA -1.465 56.570 58.100 -0.108 0.000 1.125 195 Y CB 1.476 39.847 38.460 -0.149 0.000 1.194 195 Y HN 0.101 nan 8.280 nan 0.000 0.469 196 S N 3.101 118.465 115.700 -0.561 0.000 2.589 196 S HA 0.143 4.613 4.470 0.000 0.000 0.265 196 S C -1.929 172.382 174.600 -0.481 0.000 1.342 196 S CA -0.931 56.529 58.200 -1.233 0.000 1.005 196 S CB 1.074 63.719 63.200 -0.925 0.000 0.909 196 S HN 0.446 nan 8.310 nan 0.000 0.555 197 P HA -0.026 nan 4.420 nan 0.000 0.216 197 P C 1.709 178.952 177.300 -0.096 0.000 1.153 197 P CA 1.764 64.772 63.100 -0.155 0.000 0.858 197 P CB -0.508 31.135 31.700 -0.095 0.000 0.789 198 G N -0.342 108.391 108.800 -0.111 0.000 2.418 198 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 198 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 198 G C 1.513 176.361 174.900 -0.087 0.000 1.158 198 G CA 0.564 45.633 45.100 -0.052 0.000 0.771 198 G HN 0.313 nan 8.290 nan 0.000 0.545 199 Q N -0.496 119.230 119.800 -0.123 0.000 2.167 199 Q HA 0.013 4.353 4.340 0.000 0.000 0.202 199 Q C 2.580 178.386 176.000 -0.323 0.000 0.970 199 Q CA 0.766 56.488 55.803 -0.134 0.000 0.855 199 Q CB -0.115 28.634 28.738 0.018 0.000 0.911 199 Q HN 0.444 nan 8.270 nan 0.000 0.438 200 R N 0.447 120.799 120.500 -0.246 0.000 2.073 200 R HA -0.142 4.198 4.340 0.000 0.000 0.234 200 R C 2.110 178.301 176.300 -0.181 0.000 1.134 200 R CA 1.283 57.230 56.100 -0.255 0.000 0.952 200 R CB -0.161 30.093 30.300 -0.076 0.000 0.850 200 R HN 0.098 nan 8.270 nan 0.000 0.433 201 V N 1.393 121.229 119.914 -0.131 0.000 2.255 201 V HA -0.284 3.836 4.120 0.000 0.000 0.247 201 V C 2.364 178.359 176.094 -0.164 0.000 1.051 201 V CA 2.337 64.560 62.300 -0.129 0.000 1.018 201 V CB -0.692 31.097 31.823 -0.058 0.000 0.641 201 V HN 0.517 nan 8.190 nan 0.000 0.445 202 E N -0.304 119.820 120.200 -0.127 0.000 2.065 202 E HA -0.322 4.028 4.350 0.000 0.000 0.201 202 E C 2.098 178.629 176.600 -0.115 0.000 1.016 202 E CA 2.190 58.525 56.400 -0.108 0.000 0.818 202 E CB -0.320 29.338 29.700 -0.070 0.000 0.749 202 E HN 0.514 nan 8.360 nan 0.000 0.453 203 F N 0.920 120.671 119.950 -0.333 0.000 2.134 203 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 203 F C 1.941 177.608 175.800 -0.221 0.000 1.097 203 F CA 1.384 59.187 58.000 -0.328 0.000 1.264 203 F CB -0.277 38.367 39.000 -0.593 0.000 1.001 203 F HN 0.037 nan 8.300 nan 0.000 0.479 204 L N -0.900 120.149 121.223 -0.291 0.000 2.017 204 L HA -0.233 4.107 4.340 0.000 0.000 0.208 204 L C 2.387 179.080 176.870 -0.295 0.000 1.073 204 L CA 1.179 55.824 54.840 -0.324 0.000 0.745 204 L CB -0.870 41.049 42.059 -0.233 0.000 0.894 204 L HN -0.021 nan 8.230 nan 0.000 0.432 205 V N 0.010 119.737 119.914 -0.312 0.000 2.261 205 V HA -0.270 3.850 4.120 0.000 0.000 0.246 205 V C 2.244 178.227 176.094 -0.185 0.000 1.047 205 V CA 1.886 63.987 62.300 -0.333 0.000 1.015 205 V CB -0.708 30.781 31.823 -0.557 0.000 0.642 205 V HN 0.475 nan 8.190 nan 0.000 0.446 206 N N 0.198 118.785 118.700 -0.189 0.000 2.069 206 N HA -0.149 4.591 4.740 0.000 0.000 0.191 206 N C 1.924 177.336 175.510 -0.162 0.000 1.031 206 N CA 2.043 55.012 53.050 -0.136 0.000 0.852 206 N CB -0.796 37.633 38.487 -0.097 0.000 1.018 206 N HN 0.467 nan 8.380 nan 0.000 0.423 207 T N 0.670 115.041 114.554 -0.305 0.000 2.684 207 T HA -0.174 4.176 4.350 0.000 0.000 0.267 207 T C 1.508 176.122 174.700 -0.144 0.000 1.036 207 T CA 0.854 62.759 62.100 -0.325 0.000 1.148 207 T CB -0.344 68.161 68.868 -0.605 0.000 0.863 207 T HN 0.428 nan 8.240 nan 0.000 0.436 208 W N 2.174 123.305 121.300 -0.282 0.000 2.338 208 W HA -0.132 4.528 4.660 0.000 0.000 0.304 208 W C 1.964 178.395 176.519 -0.147 0.000 1.212 208 W CA 1.310 58.534 57.345 -0.202 0.000 1.264 208 W CB -0.167 29.167 29.460 -0.210 0.000 1.142 208 W HN 0.286 nan 8.180 nan 0.000 0.512 209 K N 0.078 120.490 120.400 0.019 0.000 2.211 209 K HA -0.125 4.195 4.320 0.000 0.000 0.203 209 K C 2.021 178.568 176.600 -0.088 0.000 1.050 209 K CA 1.599 57.868 56.287 -0.031 0.000 0.945 209 K CB -0.336 32.160 32.500 -0.006 0.000 0.732 209 K HN 0.042 nan 8.250 nan 0.000 0.451 210 S N 0.604 116.240 115.700 -0.106 0.000 2.607 210 S HA 0.028 4.498 4.470 0.000 0.000 0.224 210 S C 0.331 174.857 174.600 -0.124 0.000 0.969 210 S CA 0.177 58.317 58.200 -0.099 0.000 0.927 210 S CB 0.033 63.179 63.200 -0.089 0.000 0.772 210 S HN -0.031 nan 8.310 nan 0.000 0.533 211 K N 1.709 121.997 120.400 -0.187 0.000 2.182 211 K HA 0.403 4.723 4.320 0.000 0.000 0.262 211 K C 0.379 176.864 176.600 -0.192 0.000 0.957 211 K CA -0.537 55.626 56.287 -0.208 0.000 0.842 211 K CB 1.519 33.835 32.500 -0.307 0.000 1.099 211 K HN 0.104 nan 8.250 nan 0.000 0.438 212 K N 1.268 121.585 120.400 -0.137 0.000 1.991 212 K HA -0.155 4.165 4.320 0.000 0.000 0.212 212 K C -0.027 176.496 176.600 -0.128 0.000 1.049 212 K CA 1.587 57.809 56.287 -0.107 0.000 0.932 212 K CB -0.073 32.382 32.500 -0.075 0.000 0.717 212 K HN 0.485 nan 8.250 nan 0.000 0.441 213 N N 1.361 119.976 118.700 -0.142 0.000 2.696 213 N HA 0.186 4.926 4.740 0.000 0.000 0.246 213 N C -2.844 172.531 175.510 -0.223 0.000 1.057 213 N CA -1.441 51.523 53.050 -0.143 0.000 0.867 213 N CB 1.458 39.898 38.487 -0.079 0.000 1.141 213 N HN 0.012 nan 8.380 nan 0.000 0.517 214 P HA 0.075 nan 4.420 nan 0.000 0.271 214 P C -0.718 176.228 177.300 -0.590 0.000 1.216 214 P CA -0.167 62.439 63.100 -0.823 0.000 0.771 214 P CB 0.971 31.542 31.700 -1.881 0.000 0.864 215 M N 2.443 121.775 119.600 -0.446 0.000 2.446 215 M HA 0.656 5.136 4.480 0.000 0.000 0.294 215 M C -1.128 175.122 176.300 -0.084 0.000 1.158 215 M CA -0.326 54.846 55.300 -0.213 0.000 0.899 215 M CB 2.573 35.122 32.600 -0.084 0.000 1.687 215 M HN 0.564 nan 8.290 nan 0.000 0.455 216 G N 3.465 112.326 108.800 0.101 0.000 2.672 216 G HA2 0.843 4.803 3.960 0.000 0.000 0.292 216 G HA3 0.843 4.803 3.960 0.000 0.000 0.292 216 G C -2.055 172.910 174.900 0.108 0.000 1.375 216 G CA -0.632 44.533 45.100 0.108 0.000 0.890 216 G HN 0.792 nan 8.290 nan 0.000 0.476 217 F N -0.380 119.527 119.950 -0.072 0.000 2.628 217 F HA 0.753 5.280 4.527 -0.000 0.000 0.309 217 F C -0.151 175.625 175.800 -0.040 0.000 1.108 217 F CA -1.433 56.521 58.000 -0.077 0.000 0.971 217 F CB 1.357 40.292 39.000 -0.108 0.000 1.279 217 F HN 0.626 nan 8.300 nan 0.000 0.441 218 S N 1.674 117.446 115.700 0.122 0.000 2.586 218 S HA 0.574 5.044 4.470 0.000 0.000 0.274 218 S C -1.401 173.384 174.600 0.308 0.000 1.281 218 S CA -0.501 57.763 58.200 0.108 0.000 1.035 218 S CB 1.360 64.595 63.200 0.058 0.000 0.962 218 S HN 0.859 nan 8.310 nan 0.000 0.512 219 Y N 1.410 121.817 120.300 0.178 0.000 2.338 219 Y HA 0.396 4.946 4.550 0.000 0.000 0.328 219 Y C -0.890 175.131 175.900 0.202 0.000 0.965 219 Y CA -0.852 57.407 58.100 0.266 0.000 1.208 219 Y CB 1.230 39.949 38.460 0.432 0.000 1.132 219 Y HN 0.871 nan 8.280 nan 0.000 0.469 220 D N 4.341 124.623 120.400 -0.197 0.000 2.380 220 D HA 0.194 4.834 4.640 0.000 0.000 0.230 220 D C -0.592 175.583 176.300 -0.210 0.000 1.154 220 D CA -0.001 53.934 54.000 -0.108 0.000 0.859 220 D CB 0.929 41.685 40.800 -0.073 0.000 1.045 220 D HN 0.454 nan 8.370 nan 0.000 0.495 221 T N 3.869 118.479 114.554 0.095 0.000 2.814 221 T HA 0.091 4.441 4.350 0.000 0.000 0.297 221 T C 0.502 175.302 174.700 0.167 0.000 0.956 221 T CA -0.397 61.837 62.100 0.224 0.000 1.123 221 T CB 0.558 69.776 68.868 0.584 0.000 0.902 221 T HN 0.334 nan 8.240 nan 0.000 0.528 222 R N 2.437 122.992 120.500 0.091 0.000 2.421 222 R HA 0.110 4.450 4.340 0.000 0.000 0.305 222 R C -0.052 176.358 176.300 0.183 0.000 1.039 222 R CA -0.260 55.890 56.100 0.083 0.000 1.003 222 R CB -0.635 29.659 30.300 -0.011 0.000 0.959 222 R HN 0.932 nan 8.270 nan 0.000 0.427 223 C N 5.510 124.946 119.300 0.227 0.000 3.563 223 C HA -0.170 4.290 4.460 0.000 0.000 0.284 223 C C 1.362 176.562 174.990 0.349 0.000 1.356 223 C CA 0.221 59.423 59.018 0.306 0.000 2.166 223 C CB -3.094 24.882 27.740 0.393 0.000 1.399 223 C HN 1.042 nan 8.230 nan 0.000 0.583 224 F N 1.843 121.913 119.950 0.199 0.000 2.063 224 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 224 F C 1.984 177.892 175.800 0.180 0.000 1.105 224 F CA 2.504 60.619 58.000 0.192 0.000 1.215 224 F CB -0.019 39.084 39.000 0.171 0.000 0.972 224 F HN 0.452 nan 8.300 nan 0.000 0.483 225 D N -0.371 120.270 120.400 0.401 0.000 2.133 225 D HA -0.185 4.455 4.640 0.000 0.000 0.195 225 D C 2.471 178.836 176.300 0.109 0.000 0.997 225 D CA 1.755 55.915 54.000 0.266 0.000 0.840 225 D CB -0.575 40.385 40.800 0.265 0.000 0.947 225 D HN 0.253 nan 8.370 nan 0.000 0.452 226 S N -0.598 115.180 115.700 0.129 0.000 2.402 226 S HA -0.124 4.346 4.470 0.000 0.000 0.229 226 S C 2.058 176.602 174.600 -0.093 0.000 1.021 226 S CA 1.511 59.686 58.200 -0.041 0.000 0.974 226 S CB -0.340 62.835 63.200 -0.042 0.000 0.800 226 S HN 0.555 nan 8.310 nan 0.000 0.484 227 T N -0.110 114.477 114.554 0.055 0.000 3.055 227 T HA 0.091 4.441 4.350 0.000 0.000 0.265 227 T C 0.630 175.258 174.700 -0.121 0.000 1.111 227 T CA 0.090 62.209 62.100 0.032 0.000 1.118 227 T CB -0.510 68.349 68.868 -0.015 0.000 0.909 227 T HN 0.049 nan 8.240 nan 0.000 0.501 228 V N 3.980 123.792 119.914 -0.170 0.000 2.485 228 V HA 0.302 4.422 4.120 0.000 0.000 0.287 228 V C 1.122 177.163 176.094 -0.089 0.000 1.022 228 V CA -0.145 62.077 62.300 -0.130 0.000 1.067 228 V CB -0.069 31.720 31.823 -0.058 0.000 0.967 228 V HN 0.719 nan 8.190 nan 0.000 0.479 229 T N 0.657 115.173 114.554 -0.063 0.000 2.927 229 T HA 0.333 4.683 4.350 0.000 0.000 0.281 229 T C 1.039 175.720 174.700 -0.032 0.000 0.998 229 T CA -0.249 61.819 62.100 -0.053 0.000 1.019 229 T CB 1.656 70.500 68.868 -0.040 0.000 1.061 229 T HN 0.718 nan 8.240 nan 0.000 0.518 230 E N 0.983 121.165 120.200 -0.030 0.000 2.070 230 E HA -0.342 4.008 4.350 0.000 0.000 0.197 230 E C 1.901 178.502 176.600 0.002 0.000 1.004 230 E CA 2.002 58.397 56.400 -0.009 0.000 0.805 230 E CB -0.315 29.380 29.700 -0.008 0.000 0.744 230 E HN 0.794 nan 8.360 nan 0.000 0.451 231 N N 0.664 119.361 118.700 -0.005 0.000 2.037 231 N HA -0.232 4.508 4.740 0.000 0.000 0.196 231 N C 1.492 177.015 175.510 0.023 0.000 1.034 231 N CA 2.318 55.371 53.050 0.004 0.000 0.861 231 N CB -0.250 38.228 38.487 -0.014 0.000 1.039 231 N HN 0.187 nan 8.380 nan 0.000 0.427 232 D N -0.193 120.219 120.400 0.021 0.000 2.123 232 D HA -0.118 4.522 4.640 0.000 0.000 0.196 232 D C 1.926 178.239 176.300 0.021 0.000 0.992 232 D CA 1.061 55.084 54.000 0.038 0.000 0.833 232 D CB -0.215 40.598 40.800 0.023 0.000 0.954 232 D HN 0.493 nan 8.370 nan 0.000 0.455 233 I N 0.287 120.869 120.570 0.020 0.000 2.500 233 I HA -0.105 4.065 4.170 0.000 0.000 0.252 233 I C 2.400 178.532 176.117 0.025 0.000 1.142 233 I CA 0.546 61.864 61.300 0.032 0.000 1.451 233 I CB 0.021 38.060 38.000 0.064 0.000 1.093 233 I HN -0.124 nan 8.210 nan 0.000 0.430 234 R N 0.149 120.660 120.500 0.020 0.000 2.075 234 R HA -0.046 4.294 4.340 0.000 0.000 0.226 234 R C 2.360 178.648 176.300 -0.020 0.000 1.114 234 R CA 0.898 57.005 56.100 0.012 0.000 0.972 234 R CB -0.393 29.917 30.300 0.016 0.000 0.869 234 R HN 0.164 nan 8.270 nan 0.000 0.437 235 V N 1.736 121.641 119.914 -0.015 0.000 2.255 235 V HA -0.304 3.816 4.120 0.000 0.000 0.247 235 V C 2.438 178.455 176.094 -0.128 0.000 1.051 235 V CA 2.158 64.437 62.300 -0.034 0.000 1.018 235 V CB -0.552 31.287 31.823 0.027 0.000 0.641 235 V HN 0.432 nan 8.190 nan 0.000 0.445 236 E N -0.064 120.035 120.200 -0.170 0.000 2.070 236 E HA -0.322 4.028 4.350 0.000 0.000 0.197 236 E C 2.302 178.502 176.600 -0.667 0.000 1.004 236 E CA 1.923 58.092 56.400 -0.384 0.000 0.805 236 E CB -0.222 29.311 29.700 -0.278 0.000 0.744 236 E HN 0.694 nan 8.360 nan 0.000 0.451 237 E N 0.153 120.155 120.200 -0.331 0.000 2.110 237 E HA -0.176 4.174 4.350 0.000 0.000 0.193 237 E C 2.174 178.720 176.600 -0.090 0.000 0.988 237 E CA 1.455 57.771 56.400 -0.140 0.000 0.804 237 E CB -0.080 29.664 29.700 0.073 0.000 0.745 237 E HN 0.354 nan 8.360 nan 0.000 0.458 238 S N 0.383 116.027 115.700 -0.093 0.000 2.399 238 S HA -0.144 4.326 4.470 0.000 0.000 0.231 238 S C 2.071 176.629 174.600 -0.070 0.000 1.022 238 S CA 0.949 59.118 58.200 -0.052 0.000 0.983 238 S CB -0.560 62.616 63.200 -0.041 0.000 0.803 238 S HN 0.282 nan 8.310 nan 0.000 0.480 239 I N 0.150 120.625 120.570 -0.159 0.000 2.202 239 I HA -0.145 4.026 4.170 0.000 0.000 0.242 239 I C 2.393 178.492 176.117 -0.030 0.000 1.091 239 I CA 1.405 62.622 61.300 -0.139 0.000 1.368 239 I CB -0.636 37.235 38.000 -0.214 0.000 1.058 239 I HN 0.208 nan 8.210 nan 0.000 0.410 240 Y N 1.228 121.523 120.300 -0.009 0.000 2.151 240 Y HA -0.255 4.295 4.550 0.000 0.000 0.284 240 Y C 2.699 178.602 175.900 0.005 0.000 1.166 240 Y CA 0.830 58.929 58.100 -0.001 0.000 1.163 240 Y CB -1.124 37.350 38.460 0.022 0.000 0.974 240 Y HN 0.258 nan 8.280 nan 0.000 0.511 241 Q N -1.251 118.645 119.800 0.160 0.000 2.437 241 Q HA -0.112 4.228 4.340 0.000 0.000 0.210 241 Q C 2.307 178.341 176.000 0.056 0.000 0.972 241 Q CA 0.907 56.767 55.803 0.094 0.000 0.903 241 Q CB -0.824 27.954 28.738 0.067 0.000 0.967 241 Q HN 0.522 nan 8.270 nan 0.000 0.486 242 C N 0.137 119.464 119.300 0.044 0.000 2.432 242 C HA -0.020 4.440 4.460 0.000 0.000 0.282 242 C C 1.539 176.545 174.990 0.027 0.000 1.388 242 C CA -0.757 58.275 59.018 0.023 0.000 1.777 242 C CB -0.770 26.973 27.740 0.005 0.000 1.882 242 C HN 0.393 nan 8.230 nan 0.000 0.520 243 C N 1.920 121.247 119.300 0.044 0.000 2.689 243 C HA 0.097 4.557 4.460 0.000 0.000 0.409 243 C C 0.639 175.647 174.990 0.030 0.000 1.293 243 C CA -0.213 58.826 59.018 0.035 0.000 2.136 243 C CB -0.251 27.515 27.740 0.044 0.000 2.719 243 C HN 0.492 nan 8.230 nan 0.000 0.644 244 D N 2.019 122.432 120.400 0.021 0.000 2.342 244 D HA 0.382 5.022 4.640 0.000 0.000 0.260 244 D C -0.626 175.690 176.300 0.027 0.000 1.278 244 D CA 0.485 54.498 54.000 0.021 0.000 0.910 244 D CB 0.004 40.813 40.800 0.014 0.000 1.079 244 D HN 0.377 nan 8.370 nan 0.000 0.496 245 L N 2.113 123.356 121.223 0.034 0.000 2.388 245 L HA 0.599 4.939 4.340 0.000 0.000 0.264 245 L C 0.356 177.253 176.870 0.045 0.000 0.998 245 L CA -1.396 53.470 54.840 0.043 0.000 0.817 245 L CB 1.869 43.960 42.059 0.053 0.000 1.338 245 L HN 0.297 nan 8.230 nan 0.000 0.414 246 A N 2.231 125.084 122.820 0.054 0.000 2.498 246 A HA 0.302 4.622 4.320 0.000 0.000 0.239 246 A C -1.790 175.833 177.584 0.064 0.000 1.068 246 A CA -0.720 51.352 52.037 0.059 0.000 0.766 246 A CB -0.198 18.846 19.000 0.073 0.000 1.003 246 A HN 0.634 nan 8.150 nan 0.000 0.497 247 P HA -0.151 nan 4.420 nan 0.000 0.218 247 P C 1.244 178.574 177.300 0.050 0.000 1.148 247 P CA 1.463 64.588 63.100 0.043 0.000 0.822 247 P CB 0.225 31.945 31.700 0.033 0.000 0.784 248 E N -0.352 119.900 120.200 0.086 0.000 2.077 248 E HA -0.170 4.180 4.350 0.000 0.000 0.193 248 E C 1.947 178.633 176.600 0.143 0.000 0.989 248 E CA 1.092 57.568 56.400 0.127 0.000 0.800 248 E CB -0.401 29.439 29.700 0.233 0.000 0.746 248 E HN 0.083 nan 8.360 nan 0.000 0.452 249 A N 1.259 124.182 122.820 0.171 0.000 1.898 249 A HA -0.167 4.153 4.320 0.000 0.000 0.216 249 A C 2.091 179.722 177.584 0.079 0.000 1.181 249 A CA 1.233 53.372 52.037 0.170 0.000 0.620 249 A CB -0.400 18.690 19.000 0.151 0.000 0.819 249 A HN 0.156 nan 8.150 nan 0.000 0.442 250 R N -0.976 119.558 120.500 0.056 0.000 2.083 250 R HA -0.220 4.120 4.340 0.000 0.000 0.237 250 R C 2.497 178.796 176.300 -0.000 0.000 1.137 250 R CA 1.823 57.945 56.100 0.037 0.000 0.951 250 R CB -0.347 29.973 30.300 0.032 0.000 0.851 250 R HN 0.647 nan 8.270 nan 0.000 0.434 251 Q N 0.743 120.523 119.800 -0.033 0.000 2.050 251 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 251 Q C 1.994 177.898 176.000 -0.160 0.000 0.980 251 Q CA 2.059 57.808 55.803 -0.089 0.000 0.840 251 Q CB -0.301 28.374 28.738 -0.104 0.000 0.898 251 Q HN 0.337 nan 8.270 nan 0.000 0.424 252 A N 0.181 122.856 122.820 -0.241 0.000 1.908 252 A HA -0.161 4.159 4.320 0.000 0.000 0.218 252 A C 2.159 179.643 177.584 -0.168 0.000 1.181 252 A CA 1.632 53.448 52.037 -0.368 0.000 0.627 252 A CB -0.798 17.836 19.000 -0.610 0.000 0.818 252 A HN 0.494 nan 8.150 nan 0.000 0.445 253 I N -0.662 119.880 120.570 -0.046 0.000 2.252 253 I HA -0.248 3.922 4.170 0.000 0.000 0.245 253 I C 2.535 178.676 176.117 0.041 0.000 1.102 253 I CA 1.782 63.108 61.300 0.045 0.000 1.385 253 I CB -0.220 37.843 38.000 0.104 0.000 1.064 253 I HN 0.378 nan 8.210 nan 0.000 0.414 254 K N 0.490 120.894 120.400 0.007 0.000 2.026 254 K HA -0.225 4.095 4.320 0.000 0.000 0.208 254 K C 2.376 178.947 176.600 -0.049 0.000 1.048 254 K CA 1.917 58.203 56.287 -0.001 0.000 0.929 254 K CB -0.129 32.362 32.500 -0.014 0.000 0.713 254 K HN 0.148 nan 8.250 nan 0.000 0.439 255 S N 0.666 116.305 115.700 -0.102 0.000 2.348 255 S HA -0.099 4.371 4.470 0.000 0.000 0.221 255 S C 2.010 176.503 174.600 -0.178 0.000 1.033 255 S CA 1.130 59.247 58.200 -0.138 0.000 1.010 255 S CB -0.300 62.790 63.200 -0.185 0.000 0.891 255 S HN 0.357 nan 8.310 nan 0.000 0.442 256 L N 0.839 121.920 121.223 -0.236 0.000 2.042 256 L HA -0.141 4.199 4.340 0.000 0.000 0.210 256 L C 2.803 179.336 176.870 -0.561 0.000 1.076 256 L CA 1.741 56.316 54.840 -0.443 0.000 0.749 256 L CB -1.087 40.668 42.059 -0.507 0.000 0.893 256 L HN 0.363 nan 8.230 nan 0.000 0.432 257 T N -0.973 113.441 114.554 -0.232 0.000 2.622 257 T HA -0.179 4.171 4.350 0.000 0.000 0.266 257 T C 1.779 176.468 174.700 -0.018 0.000 1.047 257 T CA 1.354 63.461 62.100 0.012 0.000 1.159 257 T CB -0.154 68.806 68.868 0.154 0.000 0.863 257 T HN 0.318 nan 8.240 nan 0.000 0.422 258 E N 0.941 121.118 120.200 -0.038 0.000 2.110 258 E HA -0.055 4.295 4.350 0.000 0.000 0.193 258 E C 2.350 178.928 176.600 -0.038 0.000 0.988 258 E CA 0.983 57.368 56.400 -0.024 0.000 0.804 258 E CB -0.121 29.561 29.700 -0.029 0.000 0.745 258 E HN 0.470 nan 8.360 nan 0.000 0.458 259 R N -0.673 119.775 120.500 -0.087 0.000 2.206 259 R HA 0.113 4.453 4.340 0.000 0.000 0.198 259 R C 1.868 178.110 176.300 -0.096 0.000 0.986 259 R CA 0.242 56.294 56.100 -0.081 0.000 1.029 259 R CB 0.271 30.512 30.300 -0.097 0.000 0.966 259 R HN 0.035 nan 8.270 nan 0.000 0.487 260 L N -2.019 119.107 121.223 -0.163 0.000 2.638 260 L HA 0.196 4.536 4.340 0.000 0.000 0.195 260 L C 1.295 178.175 176.870 0.016 0.000 1.065 260 L CA 0.839 55.597 54.840 -0.135 0.000 0.859 260 L CB -0.225 41.676 42.059 -0.263 0.000 1.269 260 L HN -0.115 nan 8.230 nan 0.000 0.484 261 Y N 0.322 120.635 120.300 0.022 0.000 2.200 261 Y HA -0.025 4.525 4.550 -0.000 0.000 0.290 261 Y C 2.546 178.451 175.900 0.009 0.000 1.137 261 Y CA 1.329 59.450 58.100 0.035 0.000 1.163 261 Y CB -0.866 37.638 38.460 0.074 0.000 0.988 261 Y HN 0.120 nan 8.280 nan 0.000 0.518 262 I N -0.969 119.690 120.570 0.148 0.000 2.315 262 I HA -0.038 4.132 4.170 0.000 0.000 0.248 262 I C 1.185 177.309 176.117 0.011 0.000 1.117 262 I CA 1.351 62.692 61.300 0.069 0.000 1.404 262 I CB -0.304 37.728 38.000 0.053 0.000 1.071 262 I HN 0.277 nan 8.210 nan 0.000 0.419 263 G N -1.086 107.703 108.800 -0.019 0.000 2.316 263 G HA2 0.497 4.457 3.960 0.000 0.000 0.296 263 G HA3 0.497 4.457 3.960 0.000 0.000 0.296 263 G C -1.109 173.640 174.900 -0.253 0.000 1.399 263 G CA -0.124 44.892 45.100 -0.141 0.000 0.833 263 G HN 0.376 nan 8.290 nan 0.000 0.565 264 G N -0.733 107.648 108.800 -0.698 0.000 2.325 264 G HA2 0.737 4.697 3.960 0.000 0.000 0.297 264 G HA3 0.737 4.697 3.960 0.000 0.000 0.297 264 G C -3.454 170.850 174.900 -0.994 0.000 1.448 264 G CA -0.080 44.592 45.100 -0.713 0.000 0.838 264 G HN 0.702 nan 8.290 nan 0.000 0.579 265 P HA 0.460 nan 4.420 nan 0.000 0.272 265 P C -0.614 176.613 177.300 -0.122 0.000 1.223 265 P CA -0.188 62.825 63.100 -0.146 0.000 0.784 265 P CB 1.234 32.976 31.700 0.071 0.000 0.923 266 L N 1.824 123.024 121.223 -0.037 0.000 2.325 266 L HA 0.441 4.781 4.340 0.000 0.000 0.281 266 L C 0.209 177.095 176.870 0.026 0.000 1.004 266 L CA -0.228 54.610 54.840 -0.004 0.000 0.823 266 L CB 1.849 43.947 42.059 0.065 0.000 1.236 266 L HN 0.265 nan 8.230 nan 0.000 0.415 267 T N 1.292 115.835 114.554 -0.018 0.000 2.824 267 T HA 0.323 4.673 4.350 0.000 0.000 0.282 267 T C -0.152 174.529 174.700 -0.031 0.000 0.993 267 T CA -0.853 61.236 62.100 -0.017 0.000 0.967 267 T CB 1.437 70.280 68.868 -0.041 0.000 0.960 267 T HN 0.633 nan 8.240 nan 0.000 0.441 268 N N 0.977 119.676 118.700 -0.002 0.000 2.327 268 N HA 0.086 4.826 4.740 0.000 0.000 0.257 268 N C 1.433 176.935 175.510 -0.014 0.000 1.281 268 N CA -0.225 52.824 53.050 -0.002 0.000 0.942 268 N CB 0.125 38.620 38.487 0.013 0.000 1.199 268 N HN 0.452 nan 8.380 nan 0.000 0.532 269 S N -1.375 114.326 115.700 0.002 0.000 2.474 269 S HA -0.072 4.398 4.470 0.000 0.000 0.235 269 S C 0.969 175.566 174.600 -0.004 0.000 0.997 269 S CA 0.632 58.836 58.200 0.006 0.000 0.949 269 S CB -0.397 62.820 63.200 0.027 0.000 0.766 269 S HN 0.629 nan 8.310 nan 0.000 0.517 270 K N 0.550 120.948 120.400 -0.004 0.000 2.374 270 K HA 0.277 4.597 4.320 0.000 0.000 0.196 270 K C 1.097 177.690 176.600 -0.012 0.000 1.023 270 K CA 0.379 56.662 56.287 -0.006 0.000 1.103 270 K CB 0.151 32.651 32.500 -0.000 0.000 0.848 270 K HN 0.528 nan 8.250 nan 0.000 0.528 271 G N 2.030 110.820 108.800 -0.016 0.000 2.132 271 G HA2 -0.274 3.686 3.960 0.000 0.000 0.234 271 G HA3 -0.274 3.686 3.960 0.000 0.000 0.234 271 G C -0.280 174.617 174.900 -0.005 0.000 0.989 271 G CA -0.112 44.976 45.100 -0.020 0.000 0.676 271 G HN 0.341 nan 8.290 nan 0.000 0.522 272 Q N 0.049 119.852 119.800 0.005 0.000 2.235 272 Q HA 0.339 4.679 4.340 0.000 0.000 0.250 272 Q C 0.367 176.386 176.000 0.032 0.000 0.909 272 Q CA -0.601 55.213 55.803 0.019 0.000 0.910 272 Q CB 1.070 29.821 28.738 0.022 0.000 1.223 272 Q HN 0.391 nan 8.270 nan 0.000 0.432 273 N N 1.563 120.289 118.700 0.044 0.000 2.442 273 N HA 0.013 4.753 4.740 0.000 0.000 0.265 273 N C -0.258 175.310 175.510 0.097 0.000 1.138 273 N CA -0.356 52.733 53.050 0.065 0.000 0.956 273 N CB 0.577 39.104 38.487 0.066 0.000 1.067 273 N HN 0.615 nan 8.380 nan 0.000 0.474 274 C N 2.899 122.278 119.300 0.131 0.000 2.735 274 C HA 0.410 4.870 4.460 0.000 0.000 0.271 274 C C 1.234 176.419 174.990 0.326 0.000 1.281 274 C CA 0.449 59.599 59.018 0.220 0.000 1.719 274 C CB -1.050 26.837 27.740 0.246 0.000 2.024 274 C HN 0.979 nan 8.230 nan 0.000 0.566 275 G N -1.039 107.885 108.800 0.205 0.000 2.288 275 G HA2 0.201 4.161 3.960 0.000 0.000 0.227 275 G HA3 0.201 4.161 3.960 0.000 0.000 0.227 275 G C -1.955 173.004 174.900 0.099 0.000 1.339 275 G CA -0.428 44.755 45.100 0.138 0.000 1.057 275 G HN 0.067 nan 8.290 nan 0.000 0.470 276 Y N 0.796 120.994 120.300 -0.170 0.000 2.470 276 Y HA 0.743 5.293 4.550 -0.000 0.000 0.341 276 Y C 0.024 175.797 175.900 -0.212 0.000 1.021 276 Y CA -0.811 57.203 58.100 -0.145 0.000 1.025 276 Y CB 1.912 40.299 38.460 -0.121 0.000 1.266 276 Y HN 0.712 nan 8.280 nan 0.000 0.448 277 R N 4.798 125.017 120.500 -0.469 0.000 2.407 277 R HA 0.519 4.859 4.340 0.000 0.000 0.303 277 R C -0.576 175.500 176.300 -0.373 0.000 0.981 277 R CA -0.497 55.336 56.100 -0.444 0.000 0.905 277 R CB 0.843 30.965 30.300 -0.297 0.000 1.099 277 R HN 0.922 nan 8.270 nan 0.000 0.459 278 R N 3.100 123.370 120.500 -0.384 0.000 2.659 278 R HA 0.202 4.542 4.340 0.000 0.000 0.418 278 R C -0.517 175.630 176.300 -0.256 0.000 1.076 278 R CA -0.285 55.689 56.100 -0.209 0.000 1.093 278 R CB 0.422 30.646 30.300 -0.127 0.000 1.400 278 R HN 0.773 nan 8.270 nan 0.000 0.583 279 C N -1.994 117.105 119.300 -0.334 0.000 3.321 279 C HA 0.605 5.065 4.460 0.000 0.000 0.363 279 C C -0.285 174.632 174.990 -0.122 0.000 1.705 279 C CA -1.531 57.340 59.018 -0.246 0.000 1.298 279 C CB 1.191 28.718 27.740 -0.355 0.000 2.086 279 C HN 0.296 nan 8.230 nan 0.000 0.438 280 R N 1.213 121.693 120.500 -0.034 0.000 2.484 280 R HA 0.474 4.814 4.340 0.000 0.000 0.293 280 R C 0.168 176.519 176.300 0.086 0.000 1.023 280 R CA 0.941 57.073 56.100 0.054 0.000 1.037 280 R CB -0.170 30.201 30.300 0.118 0.000 0.951 280 R HN 1.155 nan 8.270 nan 0.000 0.418 281 A N 3.521 126.404 122.820 0.104 0.000 2.401 281 A HA 0.214 4.534 4.320 0.000 0.000 0.259 281 A C 1.110 178.788 177.584 0.157 0.000 1.103 281 A CA 0.155 52.278 52.037 0.144 0.000 0.789 281 A CB 0.458 19.550 19.000 0.152 0.000 1.035 281 A HN 1.026 nan 8.150 nan 0.000 0.491 282 S N 2.114 117.923 115.700 0.181 0.000 2.428 282 S HA 0.048 4.518 4.470 0.000 0.000 0.230 282 S C 1.126 175.818 174.600 0.154 0.000 1.014 282 S CA 0.906 59.206 58.200 0.168 0.000 0.957 282 S CB -0.085 63.220 63.200 0.176 0.000 0.784 282 S HN 1.326 nan 8.310 nan 0.000 0.499 283 G N 2.076 110.992 108.800 0.192 0.000 4.486 283 G HA2 0.528 4.488 3.960 0.000 0.000 0.306 283 G HA3 0.528 4.488 3.960 0.000 0.000 0.306 283 G C -0.202 174.823 174.900 0.208 0.000 1.331 283 G CA -0.073 45.144 45.100 0.195 0.000 1.113 283 G HN 0.658 nan 8.290 nan 0.000 0.594 284 V N -2.157 117.858 119.914 0.169 0.000 3.046 284 V HA 0.594 4.714 4.120 0.000 0.000 0.316 284 V C 1.357 177.515 176.094 0.107 0.000 1.104 284 V CA -0.954 61.457 62.300 0.185 0.000 1.006 284 V CB 1.774 33.762 31.823 0.276 0.000 1.058 284 V HN 0.101 nan 8.190 nan 0.000 0.440 285 L N 2.661 123.962 121.223 0.130 0.000 2.042 285 L HA -0.063 4.277 4.340 0.000 0.000 0.210 285 L C 2.405 179.283 176.870 0.014 0.000 1.076 285 L CA 3.146 58.049 54.840 0.106 0.000 0.749 285 L CB -0.712 41.442 42.059 0.157 0.000 0.893 285 L HN 1.095 nan 8.230 nan 0.000 0.432 286 T N -5.521 108.955 114.554 -0.130 0.000 3.160 286 T HA -0.035 4.315 4.350 0.000 0.000 0.257 286 T C 1.586 176.222 174.700 -0.106 0.000 1.147 286 T CA 0.856 62.842 62.100 -0.190 0.000 1.064 286 T CB -0.834 67.774 68.868 -0.433 0.000 0.949 286 T HN 0.324 nan 8.240 nan 0.000 0.526 287 T N 1.997 116.515 114.554 -0.060 0.000 2.652 287 T HA -0.161 4.189 4.350 0.000 0.000 0.267 287 T C 2.215 176.937 174.700 0.036 0.000 1.039 287 T CA 1.730 63.836 62.100 0.009 0.000 1.153 287 T CB -0.705 68.195 68.868 0.053 0.000 0.863 287 T HN 0.549 nan 8.240 nan 0.000 0.428 288 S N -0.171 115.532 115.700 0.004 0.000 2.353 288 S HA -0.176 4.294 4.470 0.000 0.000 0.222 288 S C 2.452 177.085 174.600 0.056 0.000 1.035 288 S CA 1.586 59.788 58.200 0.003 0.000 1.025 288 S CB -0.966 62.139 63.200 -0.158 0.000 0.902 288 S HN 0.678 nan 8.310 nan 0.000 0.440 289 C N 1.174 120.477 119.300 0.006 0.000 2.446 289 C HA 0.143 4.603 4.460 0.000 0.000 0.277 289 C C 2.845 177.881 174.990 0.078 0.000 1.275 289 C CA 1.025 60.058 59.018 0.026 0.000 1.727 289 C CB -1.811 25.920 27.740 -0.015 0.000 2.010 289 C HN 0.714 nan 8.230 nan 0.000 0.486 290 G N 0.508 109.365 108.800 0.095 0.000 2.421 290 G HA2 -0.218 3.742 3.960 0.000 0.000 0.216 290 G HA3 -0.218 3.742 3.960 0.000 0.000 0.216 290 G C 1.518 176.500 174.900 0.137 0.000 1.171 290 G CA 1.105 46.262 45.100 0.095 0.000 0.775 290 G HN 0.580 nan 8.290 nan 0.000 0.543 291 N N 0.394 119.191 118.700 0.162 0.000 2.120 291 N HA -0.074 4.666 4.740 0.000 0.000 0.188 291 N C 2.447 178.026 175.510 0.114 0.000 1.024 291 N CA 1.617 54.798 53.050 0.218 0.000 0.852 291 N CB -0.760 37.779 38.487 0.087 0.000 1.003 291 N HN 0.249 nan 8.380 nan 0.000 0.424 292 T N 1.727 116.340 114.554 0.099 0.000 2.652 292 T HA -0.062 4.288 4.350 0.000 0.000 0.267 292 T C 2.115 176.890 174.700 0.126 0.000 1.039 292 T CA 0.843 63.012 62.100 0.114 0.000 1.153 292 T CB -0.397 68.594 68.868 0.205 0.000 0.863 292 T HN 0.130 nan 8.240 nan 0.000 0.428 293 L N 0.648 121.922 121.223 0.085 0.000 1.994 293 L HA -0.139 4.201 4.340 0.000 0.000 0.208 293 L C 2.995 179.946 176.870 0.134 0.000 1.071 293 L CA 1.417 56.295 54.840 0.064 0.000 0.745 293 L CB -1.172 40.876 42.059 -0.019 0.000 0.892 293 L HN 0.294 nan 8.230 nan 0.000 0.431 294 T N -1.337 113.316 114.554 0.164 0.000 2.746 294 T HA -0.251 4.099 4.350 0.000 0.000 0.267 294 T C 2.014 176.899 174.700 0.309 0.000 1.039 294 T CA 1.500 63.729 62.100 0.216 0.000 1.142 294 T CB -0.538 68.489 68.868 0.265 0.000 0.866 294 T HN 0.452 nan 8.240 nan 0.000 0.444 295 C N 0.548 120.086 119.300 0.398 0.000 2.432 295 C HA -0.071 4.389 4.460 0.000 0.000 0.277 295 C C 2.403 177.535 174.990 0.237 0.000 1.249 295 C CA 0.447 59.681 59.018 0.360 0.000 1.725 295 C CB -1.388 26.442 27.740 0.150 0.000 2.028 295 C HN 0.650 nan 8.230 nan 0.000 0.477 296 Y N 0.999 121.349 120.300 0.083 0.000 2.181 296 Y HA -0.136 4.414 4.550 -0.000 0.000 0.288 296 Y C 2.158 178.061 175.900 0.005 0.000 1.146 296 Y CA 2.105 60.231 58.100 0.043 0.000 1.164 296 Y CB -0.585 37.886 38.460 0.017 0.000 0.982 296 Y HN 0.335 nan 8.280 nan 0.000 0.515 297 L N 1.072 122.331 121.223 0.060 0.000 1.989 297 L HA -0.203 4.137 4.340 0.000 0.000 0.211 297 L C 2.141 178.875 176.870 -0.227 0.000 1.071 297 L CA 2.073 56.827 54.840 -0.143 0.000 0.749 297 L CB -0.930 41.023 42.059 -0.175 0.000 0.890 297 L HN 0.154 nan 8.230 nan 0.000 0.431 298 K N -0.610 119.729 120.400 -0.103 0.000 2.057 298 K HA -0.065 4.255 4.320 0.000 0.000 0.206 298 K C 2.051 178.614 176.600 -0.061 0.000 1.050 298 K CA 1.299 57.520 56.287 -0.110 0.000 0.935 298 K CB -0.365 32.181 32.500 0.077 0.000 0.715 298 K HN 0.503 nan 8.250 nan 0.000 0.439 299 A N 0.995 123.792 122.820 -0.039 0.000 1.897 299 A HA -0.102 4.218 4.320 0.000 0.000 0.215 299 A C 2.206 179.788 177.584 -0.002 0.000 1.181 299 A CA 1.527 53.569 52.037 0.008 0.000 0.620 299 A CB -0.454 18.653 19.000 0.178 0.000 0.821 299 A HN 0.147 nan 8.150 nan 0.000 0.443 300 S N 0.266 115.847 115.700 -0.198 0.000 2.353 300 S HA -0.142 4.328 4.470 0.000 0.000 0.222 300 S C 2.334 176.854 174.600 -0.132 0.000 1.035 300 S CA 1.445 59.491 58.200 -0.258 0.000 1.025 300 S CB -0.579 62.298 63.200 -0.537 0.000 0.902 300 S HN 0.811 nan 8.310 nan 0.000 0.440 301 A N 1.527 124.272 122.820 -0.126 0.000 1.902 301 A HA 0.076 4.396 4.320 0.000 0.000 0.217 301 A C 2.364 179.983 177.584 0.060 0.000 1.181 301 A CA 1.799 53.827 52.037 -0.014 0.000 0.623 301 A CB -1.106 17.873 19.000 -0.035 0.000 0.818 301 A HN 0.534 nan 8.150 nan 0.000 0.443 302 A N -1.042 121.815 122.820 0.061 0.000 1.933 302 A HA -0.157 4.163 4.320 0.000 0.000 0.218 302 A C 2.288 179.875 177.584 0.005 0.000 1.175 302 A CA 1.618 53.580 52.037 -0.126 0.000 0.628 302 A CB -1.278 17.273 19.000 -0.750 0.000 0.814 302 A HN 0.602 nan 8.150 nan 0.000 0.444 303 C N -0.806 118.599 119.300 0.174 0.000 2.413 303 C HA -0.116 4.344 4.460 0.000 0.000 0.276 303 C C 2.892 177.895 174.990 0.021 0.000 1.248 303 C CA 1.191 60.345 59.018 0.227 0.000 1.742 303 C CB -1.322 26.517 27.740 0.164 0.000 2.017 303 C HN 0.606 nan 8.230 nan 0.000 0.481 304 R N 1.042 121.461 120.500 -0.135 0.000 2.081 304 R HA -0.087 4.253 4.340 0.000 0.000 0.235 304 R C 2.445 178.472 176.300 -0.456 0.000 1.131 304 R CA 1.568 57.448 56.100 -0.367 0.000 0.960 304 R CB -0.599 29.325 30.300 -0.627 0.000 0.856 304 R HN 0.542 nan 8.270 nan 0.000 0.436 305 A N 1.454 124.055 122.820 -0.365 0.000 1.908 305 A HA -0.132 4.188 4.320 0.000 0.000 0.218 305 A C 2.278 179.853 177.584 -0.016 0.000 1.181 305 A CA 1.850 53.836 52.037 -0.086 0.000 0.627 305 A CB -0.547 18.459 19.000 0.010 0.000 0.818 305 A HN 0.409 nan 8.150 nan 0.000 0.445 306 A N -1.461 121.366 122.820 0.011 0.000 2.208 306 A HA 0.252 4.572 4.320 0.000 0.000 0.209 306 A C 0.997 178.604 177.584 0.038 0.000 1.161 306 A CA 0.871 52.942 52.037 0.056 0.000 0.782 306 A CB -0.418 18.673 19.000 0.152 0.000 0.816 306 A HN 0.518 nan 8.150 nan 0.000 0.477 307 K N -0.861 119.545 120.400 0.010 0.000 3.077 307 K HA -0.158 4.162 4.320 0.000 0.000 0.264 307 K C -0.723 175.890 176.600 0.021 0.000 1.008 307 K CA 0.409 56.701 56.287 0.008 0.000 0.740 307 K CB -1.990 30.520 32.500 0.016 0.000 1.273 307 K HN 0.555 nan 8.250 nan 0.000 0.477 308 L N 1.459 122.704 121.223 0.038 0.000 2.426 308 L HA 0.046 4.386 4.340 0.000 0.000 0.271 308 L C 0.997 177.878 176.870 0.018 0.000 1.169 308 L CA -0.114 54.752 54.840 0.042 0.000 0.836 308 L CB 0.435 42.542 42.059 0.080 0.000 1.112 308 L HN 0.134 nan 8.230 nan 0.000 0.465 309 Q N 2.622 122.427 119.800 0.007 0.000 2.303 309 Q HA 0.092 4.432 4.340 0.000 0.000 0.257 309 Q C -0.386 175.602 176.000 -0.020 0.000 0.941 309 Q CA -0.372 55.428 55.803 -0.007 0.000 0.931 309 Q CB 1.200 29.931 28.738 -0.010 0.000 1.215 309 Q HN 0.505 nan 8.270 nan 0.000 0.437 310 D N 1.157 121.547 120.400 -0.018 0.000 2.737 310 D HA -0.175 4.465 4.640 0.000 0.000 0.238 310 D C -1.041 175.239 176.300 -0.033 0.000 1.157 310 D CA 0.216 54.201 54.000 -0.025 0.000 0.694 310 D CB -0.934 39.843 40.800 -0.038 0.000 1.021 310 D HN 0.551 nan 8.370 nan 0.000 0.420 311 C N 1.119 120.407 119.300 -0.019 0.000 2.648 311 C HA 0.415 4.875 4.460 0.000 0.000 0.419 311 C C 1.000 175.981 174.990 -0.015 0.000 1.352 311 C CA -0.077 58.926 59.018 -0.025 0.000 1.816 311 C CB 0.212 27.949 27.740 -0.006 0.000 2.598 311 C HN 0.447 nan 8.230 nan 0.000 0.598 312 T N 6.046 120.579 114.554 -0.035 0.000 2.809 312 T HA 0.491 4.841 4.350 0.000 0.000 0.284 312 T C -0.242 174.464 174.700 0.011 0.000 0.992 312 T CA -0.249 61.859 62.100 0.014 0.000 0.957 312 T CB 0.865 69.717 68.868 -0.028 0.000 0.942 312 T HN 0.533 nan 8.240 nan 0.000 0.439 313 M N 3.078 122.736 119.600 0.096 0.000 2.537 313 M HA 0.647 5.127 4.480 0.000 0.000 0.324 313 M C -1.157 175.264 176.300 0.203 0.000 1.187 313 M CA -1.125 54.227 55.300 0.086 0.000 0.993 313 M CB 1.803 34.452 32.600 0.082 0.000 1.666 313 M HN 0.321 nan 8.290 nan 0.000 0.461 314 L N 2.581 123.886 121.223 0.136 0.000 2.404 314 L HA 0.670 5.010 4.340 0.000 0.000 0.272 314 L C -1.587 175.302 176.870 0.031 0.000 0.980 314 L CA -0.449 54.480 54.840 0.148 0.000 0.836 314 L CB 1.837 44.011 42.059 0.192 0.000 1.238 314 L HN 0.487 nan 8.230 nan 0.000 0.408 315 V N 4.113 124.020 119.914 -0.011 0.000 2.577 315 V HA 0.566 4.686 4.120 0.000 0.000 0.303 315 V C -0.788 175.146 176.094 -0.268 0.000 1.042 315 V CA -0.640 61.627 62.300 -0.055 0.000 0.872 315 V CB 1.957 33.836 31.823 0.094 0.000 0.998 315 V HN 0.774 nan 8.190 nan 0.000 0.423 316 N N 3.692 122.158 118.700 -0.390 0.000 2.682 316 N HA 0.614 5.354 4.740 0.000 0.000 0.252 316 N C 0.661 175.992 175.510 -0.299 0.000 1.081 316 N CA 0.568 53.123 53.050 -0.825 0.000 0.844 316 N CB 1.693 39.556 38.487 -1.040 0.000 1.167 316 N HN 1.068 nan 8.380 nan 0.000 0.523 317 G N 2.479 111.278 108.800 -0.003 0.000 2.634 317 G HA2 -0.420 3.540 3.960 0.000 0.000 0.318 317 G HA3 -0.420 3.540 3.960 0.000 0.000 0.318 317 G C 0.617 175.376 174.900 -0.236 0.000 1.207 317 G CA 0.874 45.992 45.100 0.030 0.000 0.987 317 G HN 0.606 nan 8.290 nan 0.000 0.547 318 D N 1.148 121.315 120.400 -0.388 0.000 2.349 318 D HA 0.121 4.761 4.640 0.000 0.000 0.215 318 D C 0.495 176.628 176.300 -0.278 0.000 1.016 318 D CA 0.851 54.396 54.000 -0.759 0.000 0.870 318 D CB -0.095 40.195 40.800 -0.851 0.000 0.917 318 D HN 0.403 nan 8.370 nan 0.000 0.524 319 D N 0.694 121.006 120.400 -0.147 0.000 2.316 319 D HA 0.273 4.913 4.640 0.000 0.000 0.245 319 D C -0.942 175.331 176.300 -0.045 0.000 1.171 319 D CA -0.511 53.454 54.000 -0.059 0.000 0.856 319 D CB 0.987 41.751 40.800 -0.061 0.000 1.090 319 D HN 0.064 nan 8.370 nan 0.000 0.476 320 L N 4.893 126.140 121.223 0.040 0.000 2.386 320 L HA 0.582 4.922 4.340 0.000 0.000 0.271 320 L C -1.682 175.203 176.870 0.024 0.000 0.993 320 L CA -0.656 54.222 54.840 0.063 0.000 0.819 320 L CB 1.974 44.141 42.059 0.181 0.000 1.294 320 L HN 0.146 nan 8.230 nan 0.000 0.414 321 V N 5.605 125.487 119.914 -0.053 0.000 2.760 321 V HA 0.755 4.875 4.120 0.000 0.000 0.309 321 V C -1.399 174.531 176.094 -0.273 0.000 1.077 321 V CA -0.385 61.815 62.300 -0.165 0.000 0.910 321 V CB 2.506 34.258 31.823 -0.117 0.000 1.008 321 V HN 0.596 nan 8.190 nan 0.000 0.424 322 V N 7.451 127.007 119.914 -0.596 0.000 2.540 322 V HA 0.595 4.715 4.120 0.000 0.000 0.302 322 V C -0.357 175.433 176.094 -0.507 0.000 1.035 322 V CA -0.478 61.445 62.300 -0.629 0.000 0.873 322 V CB 1.764 32.952 31.823 -1.058 0.000 0.992 322 V HN 0.729 nan 8.190 nan 0.000 0.428 323 I N 4.812 125.231 120.570 -0.252 0.000 2.433 323 I HA 0.741 4.911 4.170 0.000 0.000 0.292 323 I C 0.011 176.040 176.117 -0.146 0.000 1.001 323 I CA -0.336 60.878 61.300 -0.143 0.000 1.119 323 I CB 1.718 39.689 38.000 -0.049 0.000 1.289 323 I HN 0.899 nan 8.210 nan 0.000 0.438 324 C N 2.279 121.496 119.300 -0.139 0.000 3.335 324 C HA 0.560 5.020 4.460 0.000 0.000 0.356 324 C C -0.657 174.250 174.990 -0.139 0.000 1.570 324 C CA -0.932 58.021 59.018 -0.108 0.000 1.271 324 C CB 1.706 29.423 27.740 -0.039 0.000 1.873 324 C HN 0.632 nan 8.230 nan 0.000 0.439 325 E N 1.763 121.906 120.200 -0.096 0.000 2.316 325 E HA 0.292 4.642 4.350 0.000 0.000 0.275 325 E C 0.066 176.640 176.600 -0.043 0.000 1.029 325 E CA 0.485 56.831 56.400 -0.089 0.000 0.871 325 E CB 1.527 31.189 29.700 -0.064 0.000 1.022 325 E HN 0.692 nan 8.360 nan 0.000 0.418 326 S N 1.508 117.190 115.700 -0.030 0.000 2.565 326 S HA 0.320 4.790 4.470 0.000 0.000 0.276 326 S C 0.406 175.018 174.600 0.021 0.000 1.326 326 S CA -0.053 58.174 58.200 0.045 0.000 1.045 326 S CB 0.615 63.889 63.200 0.122 0.000 0.918 326 S HN 0.516 nan 8.310 nan 0.000 0.505 327 A N 3.442 126.283 122.820 0.035 0.000 2.574 327 A HA 0.653 4.973 4.320 0.000 0.000 0.283 327 A C 0.908 178.498 177.584 0.011 0.000 1.270 327 A CA 0.204 52.250 52.037 0.014 0.000 0.945 327 A CB -1.006 18.002 19.000 0.014 0.000 1.127 327 A HN 1.848 nan 8.150 nan 0.000 0.522 328 G N -1.603 107.204 108.800 0.012 0.000 2.663 328 G HA2 -0.074 3.886 3.960 0.000 0.000 0.686 328 G HA3 -0.074 3.886 3.960 0.000 0.000 0.686 328 G C 0.446 175.355 174.900 0.015 0.000 1.288 328 G CA -0.194 44.896 45.100 -0.016 0.000 0.836 328 G HN 0.435 nan 8.290 nan 0.000 0.584 329 T N -0.111 114.425 114.554 -0.030 0.000 2.746 329 T HA -0.161 4.189 4.350 0.000 0.000 0.267 329 T C 2.231 176.964 174.700 0.054 0.000 1.039 329 T CA 2.186 64.297 62.100 0.018 0.000 1.142 329 T CB -0.184 68.657 68.868 -0.045 0.000 0.866 329 T HN 0.676 nan 8.240 nan 0.000 0.444 330 Q N 0.158 119.971 119.800 0.021 0.000 2.096 330 Q HA -0.101 4.239 4.340 0.000 0.000 0.197 330 Q C 2.031 178.043 176.000 0.020 0.000 0.964 330 Q CA 0.903 56.717 55.803 0.018 0.000 0.838 330 Q CB 0.136 28.877 28.738 0.005 0.000 0.906 330 Q HN 0.310 nan 8.270 nan 0.000 0.444 331 E N 0.824 121.036 120.200 0.020 0.000 2.216 331 E HA -0.106 4.244 4.350 0.000 0.000 0.192 331 E C 1.490 178.103 176.600 0.022 0.000 0.988 331 E CA 0.674 57.084 56.400 0.017 0.000 0.834 331 E CB -0.002 29.706 29.700 0.013 0.000 0.772 331 E HN 0.410 nan 8.360 nan 0.000 0.479 332 D N 0.986 121.413 120.400 0.046 0.000 2.097 332 D HA -0.102 4.538 4.640 0.000 0.000 0.195 332 D C 1.861 178.162 176.300 0.001 0.000 0.989 332 D CA 1.619 55.648 54.000 0.047 0.000 0.827 332 D CB -0.255 40.630 40.800 0.142 0.000 0.966 332 D HN 0.147 nan 8.370 nan 0.000 0.456 333 A N 0.988 123.820 122.820 0.020 0.000 1.908 333 A HA -0.094 4.226 4.320 0.000 0.000 0.218 333 A C 2.300 179.871 177.584 -0.021 0.000 1.181 333 A CA 2.419 54.452 52.037 -0.006 0.000 0.627 333 A CB -0.764 18.246 19.000 0.016 0.000 0.818 333 A HN 0.244 nan 8.150 nan 0.000 0.445 334 A N -0.558 122.258 122.820 -0.007 0.000 1.877 334 A HA -0.066 4.254 4.320 0.000 0.000 0.216 334 A C 2.445 180.022 177.584 -0.011 0.000 1.186 334 A CA 2.051 54.084 52.037 -0.006 0.000 0.620 334 A CB -0.975 18.025 19.000 0.001 0.000 0.822 334 A HN 0.462 nan 8.150 nan 0.000 0.443 335 S N 0.166 115.857 115.700 -0.014 0.000 2.365 335 S HA -0.152 4.318 4.470 0.000 0.000 0.225 335 S C 1.816 176.396 174.600 -0.034 0.000 1.039 335 S CA 1.607 59.799 58.200 -0.012 0.000 1.033 335 S CB -0.504 62.689 63.200 -0.012 0.000 0.887 335 S HN 0.502 nan 8.310 nan 0.000 0.447 336 L N 0.857 122.007 121.223 -0.122 0.000 2.093 336 L HA -0.080 4.260 4.340 0.000 0.000 0.208 336 L C 2.670 179.516 176.870 -0.040 0.000 1.085 336 L CA 1.231 55.938 54.840 -0.221 0.000 0.755 336 L CB -0.628 41.203 42.059 -0.381 0.000 0.904 336 L HN 0.293 nan 8.230 nan 0.000 0.435 337 R N -0.356 120.131 120.500 -0.021 0.000 2.081 337 R HA -0.120 4.220 4.340 0.000 0.000 0.235 337 R C 2.258 178.572 176.300 0.024 0.000 1.131 337 R CA 1.159 57.265 56.100 0.011 0.000 0.960 337 R CB -0.422 29.877 30.300 -0.001 0.000 0.856 337 R HN 0.206 nan 8.270 nan 0.000 0.436 338 V N 0.747 120.674 119.914 0.023 0.000 2.307 338 V HA -0.235 3.885 4.120 0.000 0.000 0.245 338 V C 1.944 178.049 176.094 0.018 0.000 1.045 338 V CA 1.671 63.979 62.300 0.013 0.000 1.024 338 V CB -0.621 31.212 31.823 0.016 0.000 0.651 338 V HN 0.195 nan 8.190 nan 0.000 0.449 339 F N 1.698 121.597 119.950 -0.086 0.000 2.063 339 F HA -0.310 4.217 4.527 -0.000 0.000 0.298 339 F C 2.488 178.226 175.800 -0.103 0.000 1.109 339 F CA 2.606 60.549 58.000 -0.095 0.000 1.212 339 F CB -0.659 38.264 39.000 -0.127 0.000 0.973 339 F HN 0.134 nan 8.300 nan 0.000 0.480 340 T N -0.132 114.509 114.554 0.145 0.000 2.720 340 T HA -0.223 4.127 4.350 0.000 0.000 0.268 340 T C 1.695 176.386 174.700 -0.015 0.000 1.037 340 T CA 1.800 63.987 62.100 0.145 0.000 1.144 340 T CB -0.393 68.624 68.868 0.249 0.000 0.864 340 T HN 0.404 nan 8.240 nan 0.000 0.444 341 E N 0.900 121.068 120.200 -0.053 0.000 2.051 341 E HA -0.066 4.284 4.350 0.000 0.000 0.192 341 E C 2.566 179.034 176.600 -0.219 0.000 0.991 341 E CA 1.019 57.358 56.400 -0.102 0.000 0.799 341 E CB -0.255 29.399 29.700 -0.077 0.000 0.748 341 E HN 0.483 nan 8.360 nan 0.000 0.449 342 A N 1.186 123.824 122.820 -0.303 0.000 1.865 342 A HA -0.227 4.093 4.320 0.000 0.000 0.217 342 A C 2.161 179.314 177.584 -0.718 0.000 1.191 342 A CA 1.527 53.234 52.037 -0.549 0.000 0.623 342 A CB -0.419 18.318 19.000 -0.438 0.000 0.826 342 A HN 0.139 nan 8.150 nan 0.000 0.444 343 M N -0.245 119.071 119.600 -0.473 0.000 2.108 343 M HA -0.132 4.348 4.480 0.000 0.000 0.261 343 M C 2.194 178.436 176.300 -0.097 0.000 1.066 343 M CA 2.154 57.307 55.300 -0.246 0.000 1.107 343 M CB -2.016 30.359 32.600 -0.375 0.000 1.356 343 M HN 0.482 nan 8.290 nan 0.000 0.406 344 T N -0.048 114.445 114.554 -0.103 0.000 2.746 344 T HA -0.111 4.239 4.350 0.000 0.000 0.267 344 T C 1.988 176.628 174.700 -0.100 0.000 1.039 344 T CA 1.099 63.169 62.100 -0.051 0.000 1.142 344 T CB -0.199 68.647 68.868 -0.037 0.000 0.866 344 T HN 0.377 nan 8.240 nan 0.000 0.444 345 R N 0.024 120.392 120.500 -0.219 0.000 2.096 345 R HA -0.069 4.271 4.340 0.000 0.000 0.235 345 R C 1.749 177.960 176.300 -0.149 0.000 1.127 345 R CA 1.192 57.152 56.100 -0.234 0.000 0.968 345 R CB -0.303 29.784 30.300 -0.355 0.000 0.861 345 R HN 0.442 nan 8.270 nan 0.000 0.440 346 Y N -0.011 120.236 120.300 -0.089 0.000 2.578 346 Y HA 0.077 4.627 4.550 -0.000 0.000 0.297 346 Y C 0.889 176.743 175.900 -0.077 0.000 1.176 346 Y CA -0.128 57.909 58.100 -0.104 0.000 1.315 346 Y CB -0.146 38.278 38.460 -0.059 0.000 1.031 346 Y HN -0.037 nan 8.280 nan 0.000 0.524 347 S N -0.214 115.525 115.700 0.066 0.000 3.968 347 S HA -0.089 4.381 4.470 0.000 0.000 0.373 347 S C -0.071 174.551 174.600 0.036 0.000 0.974 347 S CA 0.437 58.663 58.200 0.043 0.000 1.124 347 S CB -1.437 61.779 63.200 0.025 0.000 0.862 347 S HN 0.740 nan 8.310 nan 0.000 0.492 348 A N 1.738 124.602 122.820 0.073 0.000 3.453 348 A HA 0.573 4.893 4.320 0.000 0.000 0.262 348 A C -2.396 175.325 177.584 0.228 0.000 1.026 348 A CA -0.681 51.432 52.037 0.127 0.000 0.938 348 A CB 0.885 19.989 19.000 0.173 0.000 1.246 348 A HN 0.430 nan 8.150 nan 0.000 0.546 349 P HA 0.303 nan 4.420 nan 0.000 0.272 349 P C -2.906 174.458 177.300 0.107 0.000 1.223 349 P CA -1.026 62.146 63.100 0.120 0.000 0.784 349 P CB 0.579 32.278 31.700 -0.002 0.000 0.923 350 P HA 0.109 nan 4.420 nan 0.000 0.281 350 P C 0.752 177.980 177.300 -0.120 0.000 1.249 350 P CA 0.034 63.007 63.100 -0.212 0.000 0.810 350 P CB 0.887 32.403 31.700 -0.307 0.000 1.008 351 G N 1.964 110.690 108.800 -0.123 0.000 2.607 351 G HA2 -0.023 3.937 3.960 0.000 0.000 0.215 351 G HA3 -0.023 3.937 3.960 0.000 0.000 0.215 351 G C -0.169 174.686 174.900 -0.075 0.000 1.275 351 G CA 0.224 45.281 45.100 -0.071 0.000 0.842 351 G HN 0.457 nan 8.290 nan 0.000 0.555 352 D N 2.402 122.754 120.400 -0.080 0.000 2.312 352 D HA 0.313 4.953 4.640 0.000 0.000 0.252 352 D C -2.057 174.187 176.300 -0.092 0.000 1.150 352 D CA -1.134 52.827 54.000 -0.066 0.000 0.870 352 D CB 1.346 42.118 40.800 -0.046 0.000 1.153 352 D HN 0.101 nan 8.370 nan 0.000 0.457 353 P HA 0.126 nan 4.420 nan 0.000 0.268 353 P C -2.432 174.852 177.300 -0.026 0.000 1.205 353 P CA -1.043 62.031 63.100 -0.042 0.000 0.771 353 P CB -0.177 31.514 31.700 -0.016 0.000 0.858 354 P HA 0.137 nan 4.420 nan 0.000 0.271 354 P C -0.562 176.726 177.300 -0.020 0.000 1.218 354 P CA 0.184 63.308 63.100 0.039 0.000 0.780 354 P CB 0.676 32.437 31.700 0.103 0.000 0.901 355 Q N 1.669 121.472 119.800 0.004 0.000 2.347 355 Q HA 0.437 4.777 4.340 0.000 0.000 0.271 355 Q C -2.520 173.472 176.000 -0.013 0.000 1.064 355 Q CA -2.179 53.614 55.803 -0.016 0.000 0.800 355 Q CB 1.638 30.380 28.738 0.006 0.000 1.304 355 Q HN 0.319 nan 8.270 nan 0.000 0.438 356 P HA 0.127 nan 4.420 nan 0.000 0.271 356 P C -0.433 176.711 177.300 -0.260 0.000 1.220 356 P CA 0.090 63.094 63.100 -0.159 0.000 0.768 356 P CB 0.806 32.407 31.700 -0.164 0.000 0.848 357 E N 2.089 122.107 120.200 -0.304 0.000 2.199 357 E HA 0.232 4.582 4.350 0.000 0.000 0.269 357 E C -0.476 175.946 176.600 -0.297 0.000 0.899 357 E CA -0.425 55.841 56.400 -0.222 0.000 0.772 357 E CB 1.349 31.020 29.700 -0.048 0.000 1.155 357 E HN 0.421 nan 8.360 nan 0.000 0.408 358 Y N -0.213 120.228 120.300 0.234 0.000 2.557 358 Y HA 0.188 4.738 4.550 -0.000 0.000 0.247 358 Y C 0.296 176.426 175.900 0.383 0.000 1.164 358 Y CA -0.422 57.872 58.100 0.324 0.000 1.218 358 Y CB 1.042 39.602 38.460 0.165 0.000 1.210 358 Y HN 0.222 nan 8.280 nan 0.000 0.529 359 D N 0.660 121.215 120.400 0.260 0.000 2.471 359 D HA 0.119 4.759 4.640 0.000 0.000 0.245 359 D C 0.756 176.873 176.300 -0.305 0.000 1.116 359 D CA -0.261 53.766 54.000 0.045 0.000 0.853 359 D CB 1.770 42.595 40.800 0.041 0.000 1.123 359 D HN 0.137 nan 8.370 nan 0.000 0.540 360 L N 4.454 125.207 121.223 -0.784 0.000 2.079 360 L HA -0.113 4.227 4.340 0.000 0.000 0.210 360 L C 1.608 178.140 176.870 -0.563 0.000 1.081 360 L CA 1.952 56.084 54.840 -1.181 0.000 0.752 360 L CB -0.240 40.856 42.059 -1.605 0.000 0.896 360 L HN 0.484 nan 8.230 nan 0.000 0.433 361 E N -0.714 119.272 120.200 -0.356 0.000 2.338 361 E HA -0.137 4.213 4.350 0.000 0.000 0.197 361 E C 1.938 178.446 176.600 -0.154 0.000 1.007 361 E CA 0.808 57.082 56.400 -0.211 0.000 0.849 361 E CB -0.143 29.481 29.700 -0.127 0.000 0.774 361 E HN 0.554 nan 8.360 nan 0.000 0.506 362 L N 0.786 121.920 121.223 -0.149 0.000 2.592 362 L HA 0.187 4.527 4.340 0.000 0.000 0.227 362 L C 0.720 177.533 176.870 -0.096 0.000 1.127 362 L CA -0.121 54.665 54.840 -0.091 0.000 0.884 362 L CB 0.189 42.220 42.059 -0.046 0.000 1.065 362 L HN 0.023 nan 8.230 nan 0.000 0.457 363 I N 0.329 120.808 120.570 -0.152 0.000 2.352 363 I HA 0.078 4.248 4.170 0.000 0.000 0.290 363 I C 0.081 176.139 176.117 -0.098 0.000 1.036 363 I CA 0.206 61.431 61.300 -0.124 0.000 1.336 363 I CB 1.230 39.126 38.000 -0.174 0.000 1.407 363 I HN -0.071 nan 8.210 nan 0.000 0.497 364 T N 5.233 119.755 114.554 -0.054 0.000 2.749 364 T HA 0.464 4.814 4.350 0.000 0.000 0.287 364 T C -0.232 174.456 174.700 -0.019 0.000 0.970 364 T CA -0.612 61.469 62.100 -0.031 0.000 0.980 364 T CB 0.887 69.746 68.868 -0.015 0.000 0.924 364 T HN 0.718 nan 8.240 nan 0.000 0.456 365 S N 0.802 116.494 115.700 -0.013 0.000 2.546 365 S HA 0.409 4.880 4.470 0.000 0.000 0.272 365 S C 0.008 174.618 174.600 0.017 0.000 1.140 365 S CA -0.865 57.330 58.200 -0.008 0.000 0.920 365 S CB 0.579 63.757 63.200 -0.036 0.000 1.083 365 S HN 0.889 nan 8.310 nan 0.000 0.476 366 C N 2.307 121.621 119.300 0.023 0.000 4.167 366 C HA -0.166 4.294 4.460 0.000 0.000 0.302 366 C C 1.436 176.497 174.990 0.120 0.000 1.384 366 C CA 0.794 59.852 59.018 0.066 0.000 2.041 366 C CB -3.264 24.512 27.740 0.060 0.000 1.303 366 C HN 1.698 nan 8.230 nan 0.000 0.718 367 S N -1.885 113.869 115.700 0.090 0.000 3.257 367 S HA -0.209 4.261 4.470 0.000 0.000 0.300 367 S C 0.303 174.957 174.600 0.091 0.000 1.275 367 S CA 1.387 59.639 58.200 0.087 0.000 1.023 367 S CB -0.915 62.352 63.200 0.111 0.000 1.180 367 S HN 1.081 nan 8.310 nan 0.000 0.660 368 S N 1.698 117.458 115.700 0.100 0.000 2.632 368 S HA 0.769 5.239 4.470 0.000 0.000 0.289 368 S C -0.480 174.146 174.600 0.043 0.000 1.115 368 S CA -0.946 57.330 58.200 0.127 0.000 0.889 368 S CB 1.885 65.232 63.200 0.246 0.000 1.116 368 S HN 0.573 nan 8.310 nan 0.000 0.486 369 N N -0.806 117.908 118.700 0.023 0.000 2.416 369 N HA 0.418 5.158 4.740 0.000 0.000 0.276 369 N C -1.417 174.028 175.510 -0.108 0.000 1.261 369 N CA -0.637 52.376 53.050 -0.061 0.000 0.790 369 N CB 1.125 39.565 38.487 -0.079 0.000 1.554 369 N HN 0.337 nan 8.380 nan 0.000 0.481 370 V N 0.558 120.371 119.914 -0.169 0.000 2.637 370 V HA 0.313 4.433 4.120 0.000 0.000 0.296 370 V C 0.649 176.603 176.094 -0.233 0.000 1.046 370 V CA 0.127 62.302 62.300 -0.209 0.000 1.066 370 V CB 0.708 32.388 31.823 -0.239 0.000 0.968 370 V HN 0.828 nan 8.190 nan 0.000 0.483 371 S N 2.787 118.255 115.700 -0.385 0.000 2.732 371 S HA 0.766 5.236 4.470 0.000 0.000 0.293 371 S C -1.222 173.228 174.600 -0.251 0.000 1.159 371 S CA -0.499 57.496 58.200 -0.342 0.000 0.847 371 S CB 2.087 65.052 63.200 -0.393 0.000 1.169 371 S HN 0.645 nan 8.310 nan 0.000 0.501 372 V N 1.422 121.301 119.914 -0.058 0.000 2.604 372 V HA 0.955 5.075 4.120 0.000 0.000 0.305 372 V C -0.168 175.940 176.094 0.023 0.000 1.043 372 V CA 0.241 62.486 62.300 -0.091 0.000 0.888 372 V CB 0.939 32.595 31.823 -0.278 0.000 0.995 372 V HN 1.200 nan 8.190 nan 0.000 0.429 373 A N 4.588 127.314 122.820 -0.158 0.000 2.524 373 A HA 0.930 5.250 4.320 0.000 0.000 0.289 373 A C -1.579 175.614 177.584 -0.652 0.000 1.248 373 A CA -0.586 51.195 52.037 -0.427 0.000 0.712 373 A CB 1.589 20.108 19.000 -0.802 0.000 1.312 373 A HN 0.985 nan 8.150 nan 0.000 0.441 374 H N 0.271 118.983 119.070 -0.596 0.000 2.572 374 H HA 0.495 5.051 4.556 0.000 0.000 0.359 374 H C -0.752 174.198 175.328 -0.631 0.000 1.134 374 H CA -0.346 55.349 56.048 -0.588 0.000 1.187 374 H CB 1.318 30.693 29.762 -0.645 0.000 1.597 374 H HN 0.785 nan 8.280 nan 0.000 0.524 375 D N 1.021 121.301 120.400 -0.200 0.000 2.478 375 D HA 0.222 4.862 4.640 0.000 0.000 0.269 375 D C 1.372 177.751 176.300 0.132 0.000 1.232 375 D CA -0.274 53.690 54.000 -0.060 0.000 1.059 375 D CB 0.279 41.058 40.800 -0.035 0.000 1.104 375 D HN 0.516 nan 8.370 nan 0.000 0.566 376 A N 0.160 123.068 122.820 0.146 0.000 1.903 376 A HA -0.232 4.088 4.320 0.000 0.000 0.219 376 A C 2.045 179.710 177.584 0.135 0.000 1.191 376 A CA 3.181 55.309 52.037 0.151 0.000 0.638 376 A CB -1.420 17.634 19.000 0.090 0.000 0.823 376 A HN 0.710 nan 8.150 nan 0.000 0.451 377 S N -1.901 113.856 115.700 0.095 0.000 2.607 377 S HA 0.348 4.818 4.470 0.000 0.000 0.224 377 S C 1.457 176.108 174.600 0.085 0.000 0.969 377 S CA 1.107 59.350 58.200 0.071 0.000 0.927 377 S CB -0.408 62.819 63.200 0.046 0.000 0.772 377 S HN 2.068 nan 8.310 nan 0.000 0.533 378 G N 1.116 110.000 108.800 0.139 0.000 2.176 378 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 378 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 378 G C -0.020 174.965 174.900 0.142 0.000 0.979 378 G CA 0.259 45.446 45.100 0.145 0.000 0.641 378 G HN 0.739 nan 8.290 nan 0.000 0.530 379 K N 0.988 121.431 120.400 0.072 0.000 2.350 379 K HA 0.393 4.713 4.320 0.000 0.000 0.279 379 K C 0.772 177.320 176.600 -0.088 0.000 1.027 379 K CA -0.661 55.635 56.287 0.015 0.000 0.969 379 K CB 0.276 32.770 32.500 -0.009 0.000 0.954 379 K HN 0.301 nan 8.250 nan 0.000 0.474 380 R N 1.997 122.386 120.500 -0.186 0.000 2.522 380 R HA 0.097 4.437 4.340 0.000 0.000 0.284 380 R C -0.741 175.322 176.300 -0.395 0.000 1.032 380 R CA -0.145 55.667 56.100 -0.479 0.000 1.049 380 R CB 0.712 30.736 30.300 -0.460 0.000 0.956 380 R HN 0.275 nan 8.270 nan 0.000 0.422 381 V N 5.115 124.764 119.914 -0.441 0.000 2.483 381 V HA 0.213 4.333 4.120 0.000 0.000 0.297 381 V C -0.917 175.046 176.094 -0.218 0.000 1.027 381 V CA -0.865 61.279 62.300 -0.260 0.000 0.855 381 V CB 1.270 32.989 31.823 -0.174 0.000 0.995 381 V HN 0.580 nan 8.190 nan 0.000 0.424 382 Y N 5.530 125.813 120.300 -0.028 0.000 2.346 382 Y HA 0.556 5.106 4.550 0.000 0.000 0.330 382 Y C 0.109 176.063 175.900 0.091 0.000 1.178 382 Y CA 0.011 58.104 58.100 -0.011 0.000 1.331 382 Y CB 0.829 39.248 38.460 -0.069 0.000 1.253 382 Y HN 0.723 nan 8.280 nan 0.000 0.529 383 Y N 0.408 120.770 120.300 0.103 0.000 2.670 383 Y HA 0.686 5.236 4.550 0.000 0.000 0.334 383 Y C -2.353 173.595 175.900 0.081 0.000 1.185 383 Y CA -1.954 56.180 58.100 0.057 0.000 1.053 383 Y CB 0.738 39.203 38.460 0.008 0.000 1.298 383 Y HN 0.430 nan 8.280 nan 0.000 0.459 384 L N 2.170 123.459 121.223 0.109 0.000 2.295 384 L HA 0.758 5.098 4.340 0.000 0.000 0.285 384 L C -0.001 177.056 176.870 0.312 0.000 1.035 384 L CA 0.207 55.093 54.840 0.076 0.000 0.806 384 L CB 1.612 43.732 42.059 0.102 0.000 1.214 384 L HN 1.041 nan 8.230 nan 0.000 0.426 385 T N 4.195 118.895 114.554 0.243 0.000 2.742 385 T HA 0.872 5.222 4.350 0.000 0.000 0.282 385 T C -1.138 173.740 174.700 0.296 0.000 1.025 385 T CA -0.626 61.730 62.100 0.428 0.000 1.020 385 T CB 1.170 70.254 68.868 0.359 0.000 1.317 385 T HN 0.803 nan 8.240 nan 0.000 0.538 386 R N 0.489 121.077 120.500 0.148 0.000 2.716 386 R HA 0.448 4.788 4.340 0.000 0.000 0.271 386 R C -1.480 174.663 176.300 -0.262 0.000 1.028 386 R CA -0.984 55.072 56.100 -0.074 0.000 0.883 386 R CB 0.435 30.627 30.300 -0.181 0.000 1.250 386 R HN 0.521 nan 8.270 nan 0.000 0.465 387 D N 2.256 122.507 120.400 -0.248 0.000 2.531 387 D HA 0.019 4.659 4.640 0.000 0.000 0.239 387 D C -1.354 174.596 176.300 -0.583 0.000 1.144 387 D CA -0.988 52.816 54.000 -0.327 0.000 0.869 387 D CB 1.190 41.878 40.800 -0.187 0.000 1.160 387 D HN 0.357 nan 8.370 nan 0.000 0.484 388 P HA 0.024 nan 4.420 nan 0.000 0.253 388 P C 1.084 178.051 177.300 -0.555 0.000 1.260 388 P CA 0.071 62.485 63.100 -1.143 0.000 0.800 388 P CB 0.328 31.242 31.700 -1.310 0.000 1.162 389 T N -0.213 114.140 114.554 -0.334 0.000 2.622 389 T HA -0.123 4.227 4.350 0.000 0.000 0.266 389 T C 1.743 176.379 174.700 -0.107 0.000 1.047 389 T CA 2.358 64.363 62.100 -0.160 0.000 1.159 389 T CB -1.054 67.763 68.868 -0.084 0.000 0.863 389 T HN 0.194 nan 8.240 nan 0.000 0.422 390 T N 2.215 116.709 114.554 -0.100 0.000 2.737 390 T HA -0.040 4.310 4.350 0.000 0.000 0.265 390 T C -0.556 174.102 174.700 -0.070 0.000 1.038 390 T CA 1.106 63.176 62.100 -0.049 0.000 1.144 390 T CB -1.269 67.605 68.868 0.010 0.000 0.866 390 T HN 0.315 nan 8.240 nan 0.000 0.434 391 P HA -0.070 nan 4.420 nan 0.000 0.216 391 P C 1.492 178.817 177.300 0.041 0.000 1.157 391 P CA 1.096 64.179 63.100 -0.029 0.000 0.880 391 P CB -0.209 31.398 31.700 -0.155 0.000 0.791 392 L N -1.693 119.511 121.223 -0.032 0.000 2.109 392 L HA -0.085 4.255 4.340 0.000 0.000 0.207 392 L C 2.491 179.403 176.870 0.069 0.000 1.086 392 L CA 1.308 56.166 54.840 0.029 0.000 0.760 392 L CB -1.139 40.901 42.059 -0.032 0.000 0.910 392 L HN -0.059 nan 8.230 nan 0.000 0.437 393 A N 0.441 123.289 122.820 0.047 0.000 1.902 393 A HA -0.199 4.121 4.320 0.000 0.000 0.217 393 A C 2.388 180.046 177.584 0.122 0.000 1.181 393 A CA 1.443 53.530 52.037 0.083 0.000 0.623 393 A CB -0.435 18.593 19.000 0.046 0.000 0.818 393 A HN 0.326 nan 8.150 nan 0.000 0.443 394 R N -0.578 119.966 120.500 0.073 0.000 2.115 394 R HA -0.019 4.321 4.340 0.000 0.000 0.230 394 R C 2.405 178.859 176.300 0.257 0.000 1.111 394 R CA 1.050 57.211 56.100 0.102 0.000 0.976 394 R CB -0.424 29.878 30.300 0.003 0.000 0.870 394 R HN 0.505 nan 8.270 nan 0.000 0.445 395 A N 1.339 124.334 122.820 0.292 0.000 1.969 395 A HA -0.062 4.258 4.320 0.000 0.000 0.218 395 A C 2.350 180.163 177.584 0.382 0.000 1.169 395 A CA 1.516 53.837 52.037 0.473 0.000 0.635 395 A CB -0.451 18.856 19.000 0.510 0.000 0.810 395 A HN 0.375 nan 8.150 nan 0.000 0.445 396 A N -1.238 121.723 122.820 0.235 0.000 1.898 396 A HA -0.166 4.154 4.320 0.000 0.000 0.216 396 A C 2.096 179.798 177.584 0.196 0.000 1.181 396 A CA 1.313 53.449 52.037 0.165 0.000 0.620 396 A CB -0.841 18.245 19.000 0.144 0.000 0.819 396 A HN 0.806 nan 8.150 nan 0.000 0.442 397 W N 0.980 122.329 121.300 0.082 0.000 2.355 397 W HA -0.155 4.506 4.660 0.000 0.000 0.309 397 W C 1.719 178.294 176.519 0.093 0.000 1.206 397 W CA 1.984 59.365 57.345 0.061 0.000 1.284 397 W CB -0.369 29.109 29.460 0.029 0.000 1.145 397 W HN 0.542 nan 8.180 nan 0.000 0.502 398 E N -0.868 119.601 120.200 0.449 0.000 2.409 398 E HA -0.136 4.214 4.350 0.000 0.000 0.198 398 E C 1.942 178.745 176.600 0.339 0.000 1.024 398 E CA 1.416 58.059 56.400 0.406 0.000 0.861 398 E CB -0.083 29.910 29.700 0.488 0.000 0.788 398 E HN 0.101 nan 8.360 nan 0.000 0.521 399 T N 0.142 114.863 114.554 0.279 0.000 2.857 399 T HA -0.067 4.283 4.350 0.000 0.000 0.266 399 T C 1.763 176.460 174.700 -0.005 0.000 1.048 399 T CA 1.251 63.437 62.100 0.143 0.000 1.139 399 T CB 0.063 69.010 68.868 0.132 0.000 0.874 399 T HN 0.223 nan 8.240 nan 0.000 0.455 400 A N 0.200 122.978 122.820 -0.069 0.000 2.252 400 A HA 0.328 4.648 4.320 0.000 0.000 0.213 400 A C 0.915 178.384 177.584 -0.192 0.000 1.188 400 A CA -0.053 51.890 52.037 -0.157 0.000 0.863 400 A CB 0.434 19.305 19.000 -0.215 0.000 0.893 400 A HN 0.097 nan 8.150 nan 0.000 0.495 401 R N 0.324 120.737 120.500 -0.146 0.000 2.575 401 R HA 0.350 4.690 4.340 0.000 0.000 0.293 401 R C -1.592 174.699 176.300 -0.013 0.000 0.983 401 R CA -0.551 55.500 56.100 -0.082 0.000 0.887 401 R CB 0.892 31.195 30.300 0.005 0.000 1.184 401 R HN 0.485 nan 8.270 nan 0.000 0.445 402 H N 0.854 119.995 119.070 0.120 0.000 2.929 402 H HA 0.125 4.681 4.556 -0.000 0.000 0.317 402 H C 0.470 175.876 175.328 0.129 0.000 1.031 402 H CA 0.786 56.908 56.048 0.124 0.000 1.466 402 H CB 0.676 30.483 29.762 0.076 0.000 1.482 402 H HN 0.494 nan 8.280 nan 0.000 0.561 403 T N 0.519 115.215 114.554 0.237 0.000 2.908 403 T HA 0.238 4.588 4.350 0.000 0.000 0.290 403 T C -1.745 173.002 174.700 0.079 0.000 1.034 403 T CA -2.168 60.023 62.100 0.152 0.000 1.010 403 T CB 1.788 70.745 68.868 0.148 0.000 1.068 403 T HN 0.258 nan 8.240 nan 0.000 0.481 404 P HA 0.067 nan 4.420 nan 0.000 0.218 404 P C -0.143 177.155 177.300 -0.003 0.000 1.148 404 P CA 0.467 63.554 63.100 -0.022 0.000 0.822 404 P CB 0.102 31.778 31.700 -0.040 0.000 0.784 405 V N 0.963 120.870 119.914 -0.010 0.000 2.487 405 V HA 0.237 4.357 4.120 0.000 0.000 0.298 405 V C -0.206 175.858 176.094 -0.050 0.000 1.028 405 V CA -0.852 61.426 62.300 -0.037 0.000 0.860 405 V CB 1.785 33.579 31.823 -0.049 0.000 0.991 405 V HN -0.019 nan 8.190 nan 0.000 0.427 406 N N 2.989 121.609 118.700 -0.132 0.000 2.645 406 N HA 0.085 4.825 4.740 0.000 0.000 0.233 406 N C 1.293 176.592 175.510 -0.352 0.000 1.058 406 N CA 0.102 52.997 53.050 -0.259 0.000 0.942 406 N CB 1.693 39.871 38.487 -0.515 0.000 1.210 406 N HN 0.827 nan 8.380 nan 0.000 0.512 407 S N 1.962 117.579 115.700 -0.139 0.000 2.419 407 S HA -0.120 4.350 4.470 0.000 0.000 0.233 407 S C 1.853 176.427 174.600 -0.043 0.000 1.016 407 S CA 0.170 58.329 58.200 -0.068 0.000 0.974 407 S CB -0.423 62.785 63.200 0.013 0.000 0.786 407 S HN 0.791 nan 8.310 nan 0.000 0.492 408 W N 1.388 122.617 121.300 -0.119 0.000 2.338 408 W HA -0.081 4.579 4.660 0.000 0.000 0.304 408 W C 1.703 178.155 176.519 -0.113 0.000 1.212 408 W CA 0.610 57.842 57.345 -0.188 0.000 1.264 408 W CB -1.080 27.899 29.460 -0.802 0.000 1.142 408 W HN 0.375 nan 8.180 nan 0.000 0.512 409 L N 2.769 123.431 121.223 -0.935 0.000 2.072 409 L HA 0.183 4.523 4.340 0.000 0.000 0.205 409 L C 2.682 179.377 176.870 -0.291 0.000 1.079 409 L CA 2.703 57.040 54.840 -0.838 0.000 0.752 409 L CB -1.335 39.959 42.059 -1.274 0.000 0.906 409 L HN 0.047 nan 8.230 nan 0.000 0.436 410 G N -0.577 108.081 108.800 -0.236 0.000 2.418 410 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 410 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 410 G C 1.469 176.402 174.900 0.056 0.000 1.158 410 G CA 0.772 45.821 45.100 -0.085 0.000 0.771 410 G HN 0.436 nan 8.290 nan 0.000 0.545 411 N N 0.661 119.451 118.700 0.148 0.000 2.120 411 N HA -0.045 4.695 4.740 0.000 0.000 0.188 411 N C 2.285 177.950 175.510 0.258 0.000 1.024 411 N CA 0.816 54.073 53.050 0.346 0.000 0.852 411 N CB -0.219 38.535 38.487 0.444 0.000 1.003 411 N HN 0.335 nan 8.380 nan 0.000 0.424 412 I N 1.020 121.703 120.570 0.188 0.000 2.208 412 I HA -0.262 3.908 4.170 0.000 0.000 0.245 412 I C 2.058 178.241 176.117 0.109 0.000 1.097 412 I CA 0.981 62.371 61.300 0.150 0.000 1.363 412 I CB -0.195 37.963 38.000 0.263 0.000 1.051 412 I HN 0.044 nan 8.210 nan 0.000 0.413 413 I N -0.141 120.500 120.570 0.118 0.000 2.142 413 I HA -0.307 3.863 4.170 0.000 0.000 0.240 413 I C 2.469 178.709 176.117 0.204 0.000 1.078 413 I CA 1.371 62.768 61.300 0.162 0.000 1.343 413 I CB -0.220 37.876 38.000 0.160 0.000 1.046 413 I HN 0.196 nan 8.210 nan 0.000 0.405 414 M N -1.020 118.631 119.600 0.085 0.000 2.349 414 M HA -0.083 4.397 4.480 0.000 0.000 0.266 414 M C 0.909 177.039 176.300 -0.283 0.000 1.076 414 M CA 1.580 56.829 55.300 -0.085 0.000 1.126 414 M CB -0.593 31.853 32.600 -0.256 0.000 1.392 414 M HN 0.208 nan 8.290 nan 0.000 0.440 415 Y N -0.635 119.665 120.300 0.000 0.000 2.734 415 Y HA 0.471 5.021 4.550 0.000 0.000 0.278 415 Y C 1.780 177.426 175.900 -0.423 0.000 1.108 415 Y CA -0.323 57.665 58.100 -0.187 0.000 1.211 415 Y CB -0.750 37.561 38.460 -0.249 0.000 1.182 415 Y HN 0.144 nan 8.280 nan 0.000 0.547 416 A N 1.036 123.644 122.820 -0.353 0.000 1.917 416 A HA -0.169 4.151 4.320 0.000 0.000 0.219 416 A C -0.437 176.854 177.584 -0.489 0.000 1.182 416 A CA 1.723 53.507 52.037 -0.422 0.000 0.633 416 A CB -1.374 17.362 19.000 -0.441 0.000 0.819 416 A HN 0.280 nan 8.150 nan 0.000 0.448 417 P HA 0.041 nan 4.420 nan 0.000 0.241 417 P C 0.562 177.606 177.300 -0.427 0.000 1.191 417 P CA 1.105 63.928 63.100 -0.462 0.000 0.771 417 P CB -0.405 31.036 31.700 -0.432 0.000 0.929 418 T N -2.733 111.572 114.554 -0.417 0.000 2.899 418 T HA 0.153 4.503 4.350 0.000 0.000 0.295 418 T C 1.118 175.413 174.700 -0.675 0.000 1.033 418 T CA -0.682 61.143 62.100 -0.457 0.000 1.084 418 T CB 0.670 69.146 68.868 -0.654 0.000 0.979 418 T HN -0.182 nan 8.240 nan 0.000 0.532 419 L N 1.953 122.672 121.223 -0.839 0.000 2.012 419 L HA -0.006 4.334 4.340 0.000 0.000 0.210 419 L C 2.424 178.968 176.870 -0.543 0.000 1.073 419 L CA 1.838 56.129 54.840 -0.914 0.000 0.748 419 L CB -0.919 40.572 42.059 -0.946 0.000 0.891 419 L HN 0.927 nan 8.230 nan 0.000 0.431 420 W N -0.772 120.318 121.300 -0.350 0.000 2.409 420 W HA 0.057 4.717 4.660 -0.000 0.000 0.299 420 W C 2.062 178.443 176.519 -0.229 0.000 1.203 420 W CA 0.785 57.964 57.345 -0.276 0.000 1.298 420 W CB -1.464 27.870 29.460 -0.209 0.000 1.127 420 W HN 0.310 nan 8.180 nan 0.000 0.528 421 A N 1.939 124.273 122.820 -0.809 0.000 1.933 421 A HA -0.164 4.156 4.320 0.000 0.000 0.218 421 A C 2.243 179.660 177.584 -0.279 0.000 1.175 421 A CA 2.007 53.715 52.037 -0.548 0.000 0.628 421 A CB -0.756 17.758 19.000 -0.810 0.000 0.814 421 A HN 0.348 nan 8.150 nan 0.000 0.444 422 R N -1.180 119.076 120.500 -0.406 0.000 2.062 422 R HA 0.116 4.456 4.340 0.000 0.000 0.226 422 R C 2.283 178.394 176.300 -0.315 0.000 1.125 422 R CA 1.528 57.408 56.100 -0.367 0.000 0.966 422 R CB -0.330 29.605 30.300 -0.608 0.000 0.861 422 R HN 0.487 nan 8.270 nan 0.000 0.433 423 M N -0.134 119.144 119.600 -0.536 0.000 2.200 423 M HA -0.035 4.445 4.480 0.000 0.000 0.265 423 M C 1.882 178.104 176.300 -0.130 0.000 1.066 423 M CA 1.570 56.639 55.300 -0.385 0.000 1.127 423 M CB 0.088 32.414 32.600 -0.457 0.000 1.379 423 M HN 0.134 nan 8.290 nan 0.000 0.420 424 I N -0.927 119.431 120.570 -0.353 0.000 2.962 424 I HA -0.098 4.072 4.170 0.000 0.000 0.246 424 I C 2.077 178.035 176.117 -0.265 0.000 1.091 424 I CA 0.286 61.130 61.300 -0.760 0.000 1.469 424 I CB -0.232 37.269 38.000 -0.831 0.000 1.324 424 I HN 0.121 nan 8.210 nan 0.000 0.461 425 L N 0.374 121.612 121.223 0.026 0.000 1.994 425 L HA -0.218 4.122 4.340 0.000 0.000 0.208 425 L C 2.710 179.871 176.870 0.485 0.000 1.071 425 L CA 1.718 56.759 54.840 0.335 0.000 0.745 425 L CB -0.451 41.840 42.059 0.387 0.000 0.892 425 L HN 0.286 nan 8.230 nan 0.000 0.431 426 M N -0.928 118.919 119.600 0.411 0.000 2.117 426 M HA -0.186 4.294 4.480 0.000 0.000 0.262 426 M C 2.298 179.093 176.300 0.824 0.000 1.065 426 M CA 2.065 57.712 55.300 0.579 0.000 1.114 426 M CB -0.679 32.055 32.600 0.222 0.000 1.361 426 M HN 0.288 nan 8.290 nan 0.000 0.408 427 T N -1.425 113.572 114.554 0.740 0.000 2.708 427 T HA -0.215 4.135 4.350 0.000 0.000 0.266 427 T C 1.663 176.664 174.700 0.503 0.000 1.037 427 T CA 1.866 64.391 62.100 0.708 0.000 1.146 427 T CB -0.553 68.763 68.868 0.747 0.000 0.865 427 T HN 0.472 nan 8.240 nan 0.000 0.435 428 H N 0.286 119.533 119.070 0.295 0.000 2.326 428 H HA 0.030 4.586 4.556 -0.000 0.000 0.301 428 H C 1.683 176.901 175.328 -0.183 0.000 1.081 428 H CA 1.493 57.587 56.048 0.078 0.000 1.334 428 H CB -0.396 29.270 29.762 -0.161 0.000 1.385 428 H HN 0.338 nan 8.280 nan 0.000 0.504 429 F N -1.310 118.597 119.950 -0.073 0.000 2.416 429 F HA 0.050 4.578 4.527 0.000 0.000 0.296 429 F C 1.789 177.401 175.800 -0.313 0.000 1.099 429 F CA 0.341 58.048 58.000 -0.487 0.000 1.427 429 F CB -0.375 37.924 39.000 -1.168 0.000 1.079 429 F HN 0.136 nan 8.300 nan 0.000 0.536 430 F N -0.605 119.434 119.950 0.149 0.000 2.234 430 F HA -0.188 4.338 4.527 -0.000 0.000 0.299 430 F C 2.729 178.552 175.800 0.039 0.000 1.087 430 F CA 1.467 59.570 58.000 0.171 0.000 1.340 430 F CB -0.823 38.382 39.000 0.342 0.000 1.031 430 F HN -0.110 nan 8.300 nan 0.000 0.500 431 S N 0.524 116.298 115.700 0.124 0.000 2.359 431 S HA -0.202 4.268 4.470 0.000 0.000 0.224 431 S C 2.147 176.702 174.600 -0.076 0.000 1.035 431 S CA 1.577 59.773 58.200 -0.007 0.000 1.018 431 S CB -0.488 62.682 63.200 -0.049 0.000 0.876 431 S HN 0.313 nan 8.310 nan 0.000 0.448 432 I N 1.319 121.779 120.570 -0.183 0.000 2.163 432 I HA -0.212 3.958 4.170 0.000 0.000 0.243 432 I C 2.186 178.261 176.117 -0.069 0.000 1.085 432 I CA 1.294 62.488 61.300 -0.177 0.000 1.347 432 I CB -0.399 37.430 38.000 -0.286 0.000 1.044 432 I HN 0.320 nan 8.210 nan 0.000 0.408 433 L N -0.073 121.116 121.223 -0.056 0.000 2.141 433 L HA -0.202 4.138 4.340 0.000 0.000 0.209 433 L C 2.501 179.389 176.870 0.029 0.000 1.094 433 L CA 1.061 55.895 54.840 -0.008 0.000 0.763 433 L CB -0.549 41.475 42.059 -0.058 0.000 0.908 433 L HN 0.267 nan 8.230 nan 0.000 0.437 434 L N -0.045 121.205 121.223 0.045 0.000 1.994 434 L HA -0.190 4.150 4.340 0.000 0.000 0.208 434 L C 2.898 179.781 176.870 0.022 0.000 1.071 434 L CA 1.371 56.242 54.840 0.051 0.000 0.745 434 L CB -0.647 41.445 42.059 0.055 0.000 0.892 434 L HN 0.230 nan 8.230 nan 0.000 0.431 435 A N -1.134 121.686 122.820 0.000 0.000 1.972 435 A HA -0.196 4.124 4.320 0.000 0.000 0.219 435 A C 2.100 179.686 177.584 0.003 0.000 1.169 435 A CA 1.349 53.381 52.037 -0.008 0.000 0.635 435 A CB -0.248 18.734 19.000 -0.029 0.000 0.810 435 A HN 0.439 nan 8.150 nan 0.000 0.446 436 Q N -0.825 118.983 119.800 0.013 0.000 2.356 436 Q HA 0.071 4.411 4.340 0.000 0.000 0.205 436 Q C -0.488 175.533 176.000 0.034 0.000 0.901 436 Q CA 0.370 56.190 55.803 0.027 0.000 0.938 436 Q CB 0.095 28.858 28.738 0.043 0.000 1.081 436 Q HN 0.777 nan 8.270 nan 0.000 0.517 437 E N 0.678 120.899 120.200 0.035 0.000 2.297 437 E HA -0.245 4.105 4.350 0.000 0.000 0.228 437 E C -0.314 176.315 176.600 0.049 0.000 1.213 437 E CA 0.279 56.703 56.400 0.041 0.000 0.712 437 E CB -1.179 28.541 29.700 0.034 0.000 1.202 437 E HN 0.413 nan 8.360 nan 0.000 0.376 438 Q N -0.377 119.457 119.800 0.056 0.000 2.115 438 Q HA 0.228 4.568 4.340 0.000 0.000 0.249 438 Q C 1.488 177.531 176.000 0.071 0.000 0.830 438 Q CA -0.237 55.605 55.803 0.065 0.000 1.104 438 Q CB 0.533 29.318 28.738 0.077 0.000 1.207 438 Q HN 0.351 nan 8.270 nan 0.000 0.464 439 L N 0.240 121.507 121.223 0.073 0.000 2.131 439 L HA -0.168 4.172 4.340 0.000 0.000 0.210 439 L C 1.600 178.525 176.870 0.092 0.000 1.092 439 L CA 1.403 56.295 54.840 0.086 0.000 0.759 439 L CB 0.004 42.143 42.059 0.133 0.000 0.903 439 L HN 0.308 nan 8.230 nan 0.000 0.435 440 E N -0.268 119.981 120.200 0.081 0.000 2.489 440 E HA -0.036 4.314 4.350 0.000 0.000 0.193 440 E C 0.586 177.227 176.600 0.068 0.000 1.057 440 E CA -0.080 56.365 56.400 0.074 0.000 0.866 440 E CB 0.248 29.986 29.700 0.063 0.000 0.916 440 E HN 0.247 nan 8.360 nan 0.000 0.500 441 K N 2.049 122.492 120.400 0.071 0.000 2.316 441 K HA 0.273 4.593 4.320 0.000 0.000 0.289 441 K C -0.457 176.188 176.600 0.075 0.000 1.070 441 K CA -0.280 56.050 56.287 0.071 0.000 0.928 441 K CB 0.694 33.238 32.500 0.075 0.000 1.039 441 K HN -0.094 nan 8.250 nan 0.000 0.480 442 A N 5.276 128.136 122.820 0.068 0.000 2.477 442 A HA 0.314 4.634 4.320 0.000 0.000 0.246 442 A C -0.495 177.128 177.584 0.064 0.000 1.078 442 A CA -0.149 51.927 52.037 0.065 0.000 0.770 442 A CB 0.140 19.182 19.000 0.070 0.000 1.011 442 A HN 0.777 nan 8.150 nan 0.000 0.494 443 L N 1.714 122.959 121.223 0.038 0.000 2.370 443 L HA 0.384 4.724 4.340 0.000 0.000 0.266 443 L C -0.961 175.904 176.870 -0.007 0.000 1.002 443 L CA -1.067 53.781 54.840 0.014 0.000 0.818 443 L CB 2.177 44.214 42.059 -0.038 0.000 1.325 443 L HN 0.569 nan 8.230 nan 0.000 0.418 444 D N 1.340 121.747 120.400 0.011 0.000 2.308 444 D HA 0.426 5.066 4.640 0.000 0.000 0.251 444 D C -0.469 175.788 176.300 -0.071 0.000 1.127 444 D CA 0.025 54.035 54.000 0.018 0.000 0.876 444 D CB 1.279 42.130 40.800 0.084 0.000 1.176 444 D HN 0.573 nan 8.370 nan 0.000 0.446 445 C N 0.864 120.117 119.300 -0.079 0.000 3.154 445 C HA 0.684 5.144 4.460 0.000 0.000 0.312 445 C C -0.806 174.143 174.990 -0.068 0.000 1.349 445 C CA -0.888 58.058 59.018 -0.121 0.000 1.518 445 C CB 1.450 29.069 27.740 -0.202 0.000 1.934 445 C HN 0.479 nan 8.230 nan 0.000 0.462 446 Q N 0.790 120.547 119.800 -0.071 0.000 2.331 446 Q HA 0.718 5.058 4.340 0.000 0.000 0.267 446 Q C -1.323 174.648 176.000 -0.048 0.000 1.006 446 Q CA -0.243 55.535 55.803 -0.043 0.000 0.818 446 Q CB 2.136 30.852 28.738 -0.037 0.000 1.276 446 Q HN 0.740 nan 8.270 nan 0.000 0.450 447 I N 2.784 123.334 120.570 -0.032 0.000 2.447 447 I HA 0.183 4.353 4.170 0.000 0.000 0.287 447 I C -0.959 175.161 176.117 0.005 0.000 1.023 447 I CA -0.788 60.423 61.300 -0.148 0.000 1.083 447 I CB 1.216 38.908 38.000 -0.513 0.000 1.245 447 I HN 0.635 nan 8.210 nan 0.000 0.434 448 Y N 5.203 125.539 120.300 0.060 0.000 3.225 448 Y HA -0.257 4.293 4.550 0.000 0.000 0.211 448 Y C 1.500 177.345 175.900 -0.092 0.000 1.223 448 Y CA 1.041 59.134 58.100 -0.012 0.000 1.284 448 Y CB -2.053 36.381 38.460 -0.043 0.000 1.367 448 Y HN 0.984 nan 8.280 nan 0.000 0.566 449 G N -2.193 106.669 108.800 0.103 0.000 2.234 449 G HA2 -0.044 3.916 3.960 0.000 0.000 0.260 449 G HA3 -0.044 3.916 3.960 0.000 0.000 0.260 449 G C 0.445 175.340 174.900 -0.009 0.000 0.987 449 G CA 0.197 45.320 45.100 0.038 0.000 0.625 449 G HN 1.573 nan 8.290 nan 0.000 0.532 450 A N -0.676 122.123 122.820 -0.035 0.000 2.303 450 A HA 0.669 4.989 4.320 0.000 0.000 0.317 450 A C 0.532 177.857 177.584 -0.432 0.000 1.149 450 A CA 0.363 52.212 52.037 -0.314 0.000 0.822 450 A CB 1.155 19.862 19.000 -0.489 0.000 1.131 450 A HN 1.474 nan 8.150 nan 0.000 0.493 451 C N 2.353 121.328 119.300 -0.541 0.000 2.330 451 C HA 0.767 5.227 4.460 0.000 0.000 0.344 451 C C -1.058 173.469 174.990 -0.771 0.000 1.273 451 C CA -0.461 58.317 59.018 -0.399 0.000 1.879 451 C CB -1.170 26.514 27.740 -0.093 0.000 2.376 451 C HN 0.656 nan 8.230 nan 0.000 0.534 452 Y N 2.950 123.029 120.300 -0.368 0.000 2.462 452 Y HA 0.439 4.989 4.550 -0.000 0.000 0.346 452 Y C 0.411 176.164 175.900 -0.245 0.000 0.976 452 Y CA -0.368 57.484 58.100 -0.414 0.000 1.044 452 Y CB 1.779 39.982 38.460 -0.429 0.000 1.230 452 Y HN 0.603 nan 8.280 nan 0.000 0.455 453 S N 3.813 119.470 115.700 -0.072 0.000 2.452 453 S HA 0.703 5.173 4.470 0.000 0.000 0.284 453 S C -0.894 173.753 174.600 0.078 0.000 1.171 453 S CA -0.231 58.000 58.200 0.051 0.000 1.064 453 S CB -0.336 62.933 63.200 0.114 0.000 0.967 453 S HN 0.542 nan 8.310 nan 0.000 0.484 454 I N 3.935 124.541 120.570 0.060 0.000 2.533 454 I HA 0.315 4.485 4.170 0.000 0.000 0.290 454 I C -0.401 175.744 176.117 0.046 0.000 1.056 454 I CA -0.513 60.827 61.300 0.067 0.000 1.057 454 I CB 2.285 40.327 38.000 0.069 0.000 1.240 454 I HN 0.590 nan 8.210 nan 0.000 0.423 455 E N 7.228 127.466 120.200 0.063 0.000 2.223 455 E HA 0.157 4.507 4.350 0.000 0.000 0.282 455 E C -1.789 174.863 176.600 0.088 0.000 1.046 455 E CA -1.521 54.921 56.400 0.070 0.000 0.857 455 E CB 0.914 30.657 29.700 0.070 0.000 1.055 455 E HN 0.318 nan 8.360 nan 0.000 0.409 456 P HA -0.197 nan 4.420 nan 0.000 0.217 456 P C 0.983 178.436 177.300 0.255 0.000 1.148 456 P CA 1.096 64.280 63.100 0.139 0.000 0.828 456 P CB 0.222 31.947 31.700 0.042 0.000 0.783 457 L N -0.821 120.524 121.223 0.204 0.000 2.265 457 L HA -0.138 4.202 4.340 0.000 0.000 0.215 457 L C 1.412 178.376 176.870 0.157 0.000 1.117 457 L CA 1.196 56.165 54.840 0.214 0.000 0.782 457 L CB -0.701 41.450 42.059 0.153 0.000 0.914 457 L HN -0.012 nan 8.230 nan 0.000 0.441 458 D N -0.234 120.241 120.400 0.124 0.000 2.349 458 D HA -0.017 4.623 4.640 0.000 0.000 0.224 458 D C 2.266 178.619 176.300 0.089 0.000 1.029 458 D CA 0.339 54.383 54.000 0.074 0.000 0.879 458 D CB 0.271 41.096 40.800 0.042 0.000 0.906 458 D HN 0.304 nan 8.370 nan 0.000 0.528 459 L N 0.964 122.290 121.223 0.172 0.000 2.043 459 L HA -0.172 4.168 4.340 0.000 0.000 0.212 459 L C -0.464 176.513 176.870 0.178 0.000 1.075 459 L CA 1.558 56.520 54.840 0.204 0.000 0.752 459 L CB -1.473 40.794 42.059 0.346 0.000 0.891 459 L HN 0.061 nan 8.230 nan 0.000 0.432 460 P HA -0.175 nan 4.420 nan 0.000 0.217 460 P C 1.335 178.675 177.300 0.067 0.000 1.150 460 P CA 1.231 64.375 63.100 0.074 0.000 0.832 460 P CB 0.067 31.650 31.700 -0.194 0.000 0.787 461 Q N -0.870 118.918 119.800 -0.020 0.000 2.083 461 Q HA -0.050 4.290 4.340 0.000 0.000 0.198 461 Q C 2.194 178.163 176.000 -0.051 0.000 0.969 461 Q CA 1.108 56.878 55.803 -0.054 0.000 0.838 461 Q CB -0.860 27.831 28.738 -0.079 0.000 0.900 461 Q HN 0.229 nan 8.270 nan 0.000 0.436 462 I N 0.195 120.734 120.570 -0.051 0.000 2.163 462 I HA -0.304 3.866 4.170 0.000 0.000 0.243 462 I C 1.990 178.080 176.117 -0.044 0.000 1.085 462 I CA 1.313 62.542 61.300 -0.118 0.000 1.347 462 I CB -0.232 37.717 38.000 -0.085 0.000 1.044 462 I HN 0.200 nan 8.210 nan 0.000 0.408 463 I N 0.183 120.804 120.570 0.084 0.000 2.252 463 I HA -0.273 3.897 4.170 0.000 0.000 0.245 463 I C 2.634 178.765 176.117 0.022 0.000 1.102 463 I CA 1.298 62.668 61.300 0.116 0.000 1.385 463 I CB -0.405 37.649 38.000 0.089 0.000 1.064 463 I HN 0.276 nan 8.210 nan 0.000 0.414 464 E N 1.101 121.360 120.200 0.098 0.000 2.058 464 E HA -0.256 4.094 4.350 0.000 0.000 0.194 464 E C 2.412 179.005 176.600 -0.012 0.000 0.997 464 E CA 1.197 57.645 56.400 0.080 0.000 0.801 464 E CB 0.111 29.892 29.700 0.136 0.000 0.746 464 E HN 0.275 nan 8.360 nan 0.000 0.450 465 R N 0.203 120.670 120.500 -0.056 0.000 2.073 465 R HA -0.100 4.240 4.340 0.000 0.000 0.234 465 R C 2.548 178.770 176.300 -0.130 0.000 1.134 465 R CA 0.984 57.023 56.100 -0.102 0.000 0.952 465 R CB -0.718 29.487 30.300 -0.159 0.000 0.850 465 R HN 0.346 nan 8.270 nan 0.000 0.433 466 L N -0.651 120.459 121.223 -0.188 0.000 2.095 466 L HA -0.102 4.238 4.340 0.000 0.000 0.204 466 L C 2.130 178.733 176.870 -0.444 0.000 1.080 466 L CA 1.132 55.777 54.840 -0.326 0.000 0.759 466 L CB -0.373 41.430 42.059 -0.427 0.000 0.914 466 L HN 0.286 nan 8.230 nan 0.000 0.439 467 H N -0.951 118.055 119.070 -0.108 0.000 2.855 467 H HA 0.293 4.849 4.556 0.000 0.000 0.259 467 H C 0.977 176.232 175.328 -0.121 0.000 0.972 467 H CA 0.819 56.790 56.048 -0.129 0.000 1.213 467 H CB 0.962 30.611 29.762 -0.189 0.000 1.451 467 H HN 0.290 nan 8.280 nan 0.000 0.484 468 G N 0.892 109.684 108.800 -0.013 0.000 2.699 468 G HA2 -0.215 3.745 3.960 0.000 0.000 0.686 468 G HA3 -0.215 3.745 3.960 0.000 0.000 0.686 468 G C 0.581 175.463 174.900 -0.030 0.000 1.301 468 G CA -0.183 44.911 45.100 -0.009 0.000 0.816 468 G HN 0.224 nan 8.290 nan 0.000 0.595 469 L N 0.962 122.225 121.223 0.068 0.000 2.349 469 L HA -0.113 4.227 4.340 0.000 0.000 0.220 469 L C 3.128 180.071 176.870 0.122 0.000 1.130 469 L CA 2.167 57.127 54.840 0.201 0.000 0.791 469 L CB -0.385 41.818 42.059 0.240 0.000 0.918 469 L HN 0.917 nan 8.230 nan 0.000 0.444 470 S N -0.357 115.349 115.700 0.009 0.000 2.447 470 S HA -0.104 4.366 4.470 0.000 0.000 0.233 470 S C 2.069 176.601 174.600 -0.114 0.000 1.006 470 S CA 0.669 58.856 58.200 -0.022 0.000 0.957 470 S CB -0.204 62.972 63.200 -0.039 0.000 0.773 470 S HN 0.352 nan 8.310 nan 0.000 0.507 471 A N 0.498 123.158 122.820 -0.267 0.000 2.121 471 A HA 0.206 4.526 4.320 0.000 0.000 0.218 471 A C 1.441 178.795 177.584 -0.383 0.000 1.154 471 A CA 0.809 52.593 52.037 -0.421 0.000 0.679 471 A CB -0.810 17.837 19.000 -0.588 0.000 0.795 471 A HN 0.598 nan 8.150 nan 0.000 0.458 472 F N -0.230 119.732 119.950 0.021 0.000 2.776 472 F HA 0.116 4.643 4.527 0.000 0.000 0.300 472 F C 1.903 177.752 175.800 0.082 0.000 1.116 472 F CA 0.652 58.692 58.000 0.067 0.000 1.375 472 F CB 0.184 39.259 39.000 0.126 0.000 1.109 472 F HN 0.261 nan 8.300 nan 0.000 0.585 473 S N -1.200 114.608 115.700 0.179 0.000 2.900 473 S HA 0.302 4.772 4.470 0.000 0.000 0.253 473 S C 0.024 174.697 174.600 0.122 0.000 1.029 473 S CA -0.373 57.926 58.200 0.166 0.000 1.096 473 S CB -0.586 62.706 63.200 0.153 0.000 1.067 473 S HN 0.045 nan 8.310 nan 0.000 0.610 474 L N 3.328 124.543 121.223 -0.014 0.000 2.456 474 L HA 0.406 4.746 4.340 0.000 0.000 0.272 474 L C 0.571 177.348 176.870 -0.156 0.000 1.189 474 L CA 0.153 54.866 54.840 -0.211 0.000 0.846 474 L CB 0.131 41.934 42.059 -0.427 0.000 1.111 474 L HN 0.689 nan 8.230 nan 0.000 0.475 475 H N -1.450 117.422 119.070 -0.330 0.000 2.933 475 H HA 0.365 4.921 4.556 0.000 0.000 0.310 475 H C -0.274 174.921 175.328 -0.222 0.000 1.351 475 H CA -0.842 55.084 56.048 -0.203 0.000 1.137 475 H CB 0.914 30.663 29.762 -0.022 0.000 1.853 475 H HN 0.386 nan 8.280 nan 0.000 0.539 476 S N -0.517 115.245 115.700 0.103 0.000 3.484 476 S HA -0.244 4.226 4.470 0.000 0.000 0.384 476 S C -0.536 174.095 174.600 0.051 0.000 0.932 476 S CA 0.564 58.824 58.200 0.099 0.000 1.293 476 S CB -2.530 60.681 63.200 0.018 0.000 0.919 476 S HN 0.511 nan 8.310 nan 0.000 0.540 477 Y N 1.684 122.036 120.300 0.086 0.000 2.335 477 Y HA 0.274 4.824 4.550 -0.000 0.000 0.348 477 Y C 1.471 177.434 175.900 0.105 0.000 1.280 477 Y CA 0.382 58.537 58.100 0.092 0.000 1.504 477 Y CB 0.375 38.878 38.460 0.072 0.000 1.366 477 Y HN 0.543 nan 8.280 nan 0.000 0.621 478 S N 0.847 116.714 115.700 0.278 0.000 2.580 478 S HA 0.184 4.654 4.470 0.000 0.000 0.274 478 S C -2.104 172.583 174.600 0.146 0.000 1.329 478 S CA -1.194 57.107 58.200 0.168 0.000 1.036 478 S CB 1.375 64.647 63.200 0.120 0.000 0.919 478 S HN 0.404 nan 8.310 nan 0.000 0.515 479 P HA -0.016 nan 4.420 nan 0.000 0.216 479 P C 1.720 179.062 177.300 0.070 0.000 1.150 479 P CA 1.618 64.767 63.100 0.083 0.000 0.843 479 P CB -0.405 31.334 31.700 0.065 0.000 0.787 480 G N -0.122 108.716 108.800 0.064 0.000 2.418 480 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 480 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 480 G C 1.673 176.605 174.900 0.054 0.000 1.158 480 G CA 0.871 46.000 45.100 0.048 0.000 0.771 480 G HN 0.258 nan 8.290 nan 0.000 0.545 481 E N 0.613 120.865 120.200 0.086 0.000 2.047 481 E HA -0.019 4.331 4.350 0.000 0.000 0.191 481 E C 2.428 179.078 176.600 0.083 0.000 0.987 481 E CA 0.681 57.146 56.400 0.107 0.000 0.799 481 E CB -0.388 29.434 29.700 0.202 0.000 0.752 481 E HN 0.483 nan 8.360 nan 0.000 0.449 482 I N 0.798 121.422 120.570 0.090 0.000 2.226 482 I HA -0.292 3.878 4.170 0.000 0.000 0.245 482 I C 1.869 178.012 176.117 0.043 0.000 1.100 482 I CA 1.168 62.504 61.300 0.061 0.000 1.374 482 I CB -0.379 37.671 38.000 0.082 0.000 1.057 482 I HN 0.145 nan 8.210 nan 0.000 0.413 483 N N 0.594 119.320 118.700 0.043 0.000 2.120 483 N HA -0.206 4.534 4.740 0.000 0.000 0.188 483 N C 1.865 177.385 175.510 0.015 0.000 1.024 483 N CA 1.158 54.226 53.050 0.030 0.000 0.852 483 N CB -0.382 38.123 38.487 0.030 0.000 1.003 483 N HN 0.278 nan 8.380 nan 0.000 0.424 484 R N 0.600 121.105 120.500 0.008 0.000 2.073 484 R HA -0.049 4.291 4.340 0.000 0.000 0.234 484 R C 1.781 178.059 176.300 -0.037 0.000 1.134 484 R CA 1.097 57.186 56.100 -0.019 0.000 0.952 484 R CB -0.290 29.993 30.300 -0.029 0.000 0.850 484 R HN -0.012 nan 8.270 nan 0.000 0.433 485 V N 1.190 121.089 119.914 -0.026 0.000 2.261 485 V HA -0.260 3.860 4.120 0.000 0.000 0.246 485 V C 2.526 178.614 176.094 -0.011 0.000 1.047 485 V CA 2.006 64.285 62.300 -0.035 0.000 1.015 485 V CB -0.915 30.911 31.823 0.004 0.000 0.642 485 V HN 0.590 nan 8.190 nan 0.000 0.446 486 A N -0.331 122.496 122.820 0.013 0.000 1.892 486 A HA -0.304 4.016 4.320 0.000 0.000 0.218 486 A C 2.589 180.187 177.584 0.024 0.000 1.188 486 A CA 2.600 54.654 52.037 0.029 0.000 0.631 486 A CB -1.039 17.983 19.000 0.035 0.000 0.822 486 A HN 0.536 nan 8.150 nan 0.000 0.447 487 S N -1.275 114.432 115.700 0.012 0.000 2.374 487 S HA -0.245 4.225 4.470 0.000 0.000 0.227 487 S C 2.082 176.686 174.600 0.007 0.000 1.037 487 S CA 1.815 60.020 58.200 0.009 0.000 1.024 487 S CB -1.059 62.141 63.200 -0.001 0.000 0.861 487 S HN 0.789 nan 8.310 nan 0.000 0.456 488 C N 1.229 120.520 119.300 -0.016 0.000 2.446 488 C HA 0.115 4.575 4.460 0.000 0.000 0.277 488 C C 2.531 177.527 174.990 0.009 0.000 1.275 488 C CA 0.794 59.796 59.018 -0.027 0.000 1.727 488 C CB -1.701 25.983 27.740 -0.092 0.000 2.010 488 C HN 0.699 nan 8.230 nan 0.000 0.486 489 L N 0.248 121.484 121.223 0.022 0.000 2.093 489 L HA -0.082 4.258 4.340 0.000 0.000 0.208 489 L C 2.988 179.901 176.870 0.071 0.000 1.085 489 L CA 1.452 56.326 54.840 0.055 0.000 0.755 489 L CB -0.869 41.238 42.059 0.081 0.000 0.904 489 L HN 0.383 nan 8.230 nan 0.000 0.435 490 R N 0.324 120.867 120.500 0.072 0.000 2.066 490 R HA -0.157 4.183 4.340 0.000 0.000 0.232 490 R C 2.358 178.748 176.300 0.149 0.000 1.131 490 R CA 1.096 57.254 56.100 0.097 0.000 0.955 490 R CB -0.265 30.076 30.300 0.069 0.000 0.851 490 R HN 0.263 nan 8.270 nan 0.000 0.432 491 K N 1.135 121.599 120.400 0.106 0.000 2.044 491 K HA -0.154 4.166 4.320 0.000 0.000 0.210 491 K C 1.917 178.649 176.600 0.221 0.000 1.049 491 K CA 1.449 57.801 56.287 0.109 0.000 0.927 491 K CB -0.036 32.499 32.500 0.059 0.000 0.713 491 K HN 0.151 nan 8.250 nan 0.000 0.443 492 L N -0.783 120.548 121.223 0.181 0.000 2.446 492 L HA 0.119 4.459 4.340 0.000 0.000 0.219 492 L C 0.936 177.841 176.870 0.059 0.000 1.116 492 L CA 0.455 55.397 54.840 0.170 0.000 0.844 492 L CB 0.196 42.306 42.059 0.086 0.000 0.970 492 L HN 0.543 nan 8.230 nan 0.000 0.457 493 G N 1.064 109.855 108.800 -0.016 0.000 2.248 493 G HA2 -0.209 3.751 3.960 0.000 0.000 0.263 493 G HA3 -0.209 3.751 3.960 0.000 0.000 0.263 493 G C -0.108 174.697 174.900 -0.159 0.000 1.082 493 G CA -0.058 44.822 45.100 -0.366 0.000 0.863 493 G HN 0.062 nan 8.290 nan 0.000 0.495 494 V N 0.694 120.608 119.914 0.001 0.000 2.546 494 V HA 0.403 4.523 4.120 0.000 0.000 0.284 494 V C -1.097 175.085 176.094 0.147 0.000 1.050 494 V CA -1.518 60.854 62.300 0.120 0.000 0.981 494 V CB 1.369 33.298 31.823 0.177 0.000 0.990 494 V HN 0.233 nan 8.190 nan 0.000 0.474 495 P HA 0.079 nan 4.420 nan 0.000 0.264 495 P C -2.466 174.943 177.300 0.182 0.000 1.179 495 P CA -0.549 62.565 63.100 0.022 0.000 0.763 495 P CB -0.213 31.299 31.700 -0.314 0.000 0.806 496 P HA 0.065 nan 4.420 nan 0.000 0.272 496 P C 0.914 178.366 177.300 0.253 0.000 1.223 496 P CA -0.024 63.171 63.100 0.157 0.000 0.784 496 P CB 0.736 32.483 31.700 0.078 0.000 0.923 497 L N 1.388 122.783 121.223 0.286 0.000 2.189 497 L HA -0.234 4.106 4.340 0.000 0.000 0.214 497 L C 2.761 179.819 176.870 0.313 0.000 1.097 497 L CA 1.679 56.727 54.840 0.346 0.000 0.764 497 L CB -0.755 41.423 42.059 0.198 0.000 0.900 497 L HN 0.478 nan 8.230 nan 0.000 0.436 498 R N -0.633 119.987 120.500 0.199 0.000 2.096 498 R HA -0.095 4.245 4.340 0.000 0.000 0.235 498 R C 2.008 178.388 176.300 0.133 0.000 1.127 498 R CA 1.302 57.496 56.100 0.158 0.000 0.968 498 R CB -0.987 29.367 30.300 0.089 0.000 0.861 498 R HN 0.158 nan 8.270 nan 0.000 0.440 499 V N 0.610 120.552 119.914 0.047 0.000 2.358 499 V HA -0.177 3.943 4.120 0.000 0.000 0.246 499 V C 1.958 178.021 176.094 -0.052 0.000 1.047 499 V CA 1.711 63.958 62.300 -0.089 0.000 1.035 499 V CB -0.649 31.002 31.823 -0.286 0.000 0.658 499 V HN 0.364 nan 8.190 nan 0.000 0.452 500 W N 0.091 121.498 121.300 0.179 0.000 2.358 500 W HA -0.109 4.551 4.660 0.000 0.000 0.303 500 W C 2.739 179.460 176.519 0.338 0.000 1.208 500 W CA 1.439 58.931 57.345 0.245 0.000 1.274 500 W CB -0.322 29.285 29.460 0.244 0.000 1.138 500 W HN 0.035 nan 8.180 nan 0.000 0.515 501 R N -0.288 120.549 120.500 0.561 0.000 2.083 501 R HA -0.247 4.093 4.340 0.000 0.000 0.237 501 R C 2.069 178.493 176.300 0.206 0.000 1.137 501 R CA 2.199 58.572 56.100 0.456 0.000 0.951 501 R CB -0.701 29.844 30.300 0.408 0.000 0.851 501 R HN 0.250 nan 8.270 nan 0.000 0.434 502 H N 0.096 119.221 119.070 0.091 0.000 2.321 502 H HA -0.019 4.537 4.556 -0.000 0.000 0.300 502 H C 2.081 177.396 175.328 -0.023 0.000 1.087 502 H CA 2.025 58.077 56.048 0.006 0.000 1.319 502 H CB 0.142 29.893 29.762 -0.018 0.000 1.379 502 H HN 0.117 nan 8.280 nan 0.000 0.501 503 R N -0.334 120.204 120.500 0.064 0.000 2.096 503 R HA -0.078 4.262 4.340 0.000 0.000 0.235 503 R C 2.490 178.758 176.300 -0.054 0.000 1.127 503 R CA 0.974 57.074 56.100 -0.000 0.000 0.968 503 R CB -0.256 30.084 30.300 0.065 0.000 0.861 503 R HN 0.385 nan 8.270 nan 0.000 0.440 504 A N 1.141 123.966 122.820 0.008 0.000 1.930 504 A HA -0.164 4.156 4.320 0.000 0.000 0.217 504 A C 2.054 179.392 177.584 -0.410 0.000 1.175 504 A CA 1.126 53.045 52.037 -0.197 0.000 0.627 504 A CB -0.310 18.601 19.000 -0.148 0.000 0.815 504 A HN 0.217 nan 8.150 nan 0.000 0.443 505 R N -0.596 119.712 120.500 -0.320 0.000 2.091 505 R HA -0.126 4.214 4.340 0.000 0.000 0.238 505 R C 2.667 178.785 176.300 -0.304 0.000 1.136 505 R CA 1.588 57.501 56.100 -0.313 0.000 0.959 505 R CB -0.451 29.680 30.300 -0.281 0.000 0.856 505 R HN 0.560 nan 8.270 nan 0.000 0.437 506 S N 0.179 115.699 115.700 -0.299 0.000 2.348 506 S HA -0.117 4.353 4.470 0.000 0.000 0.221 506 S C 2.058 176.510 174.600 -0.248 0.000 1.033 506 S CA 1.439 59.493 58.200 -0.244 0.000 1.010 506 S CB -0.213 62.863 63.200 -0.207 0.000 0.891 506 S HN 0.126 nan 8.310 nan 0.000 0.442 507 V N 2.764 122.488 119.914 -0.316 0.000 2.252 507 V HA -0.203 3.917 4.120 0.000 0.000 0.249 507 V C 2.733 178.548 176.094 -0.466 0.000 1.056 507 V CA 2.407 64.473 62.300 -0.391 0.000 1.022 507 V CB -0.920 30.570 31.823 -0.554 0.000 0.641 507 V HN 0.518 nan 8.190 nan 0.000 0.445 508 R N 0.257 120.390 120.500 -0.612 0.000 2.094 508 R HA -0.242 4.098 4.340 0.000 0.000 0.239 508 R C 2.330 178.506 176.300 -0.207 0.000 1.137 508 R CA 2.096 57.962 56.100 -0.389 0.000 0.943 508 R CB -0.603 29.509 30.300 -0.314 0.000 0.850 508 R HN 0.481 nan 8.270 nan 0.000 0.433 509 A N 1.034 123.737 122.820 -0.195 0.000 1.908 509 A HA -0.201 4.120 4.320 0.000 0.000 0.218 509 A C 2.232 179.757 177.584 -0.099 0.000 1.181 509 A CA 1.769 53.727 52.037 -0.132 0.000 0.627 509 A CB -0.509 18.412 19.000 -0.132 0.000 0.818 509 A HN 0.434 nan 8.150 nan 0.000 0.445 510 R N -0.691 119.745 120.500 -0.107 0.000 2.096 510 R HA -0.010 4.330 4.340 0.000 0.000 0.235 510 R C 2.061 178.342 176.300 -0.032 0.000 1.127 510 R CA 1.395 57.456 56.100 -0.065 0.000 0.968 510 R CB -0.476 29.785 30.300 -0.065 0.000 0.861 510 R HN 0.508 nan 8.270 nan 0.000 0.440 511 L N 0.431 121.632 121.223 -0.037 0.000 2.056 511 L HA -0.159 4.181 4.340 0.000 0.000 0.207 511 L C 2.270 179.148 176.870 0.013 0.000 1.078 511 L CA 1.114 55.964 54.840 0.017 0.000 0.749 511 L CB -0.366 41.712 42.059 0.032 0.000 0.901 511 L HN 0.183 nan 8.230 nan 0.000 0.433 512 L N -1.021 120.192 121.223 -0.017 0.000 2.127 512 L HA -0.209 4.131 4.340 0.000 0.000 0.211 512 L C 2.616 179.480 176.870 -0.009 0.000 1.089 512 L CA 0.916 55.747 54.840 -0.015 0.000 0.757 512 L CB -0.502 41.535 42.059 -0.037 0.000 0.899 512 L HN 0.185 nan 8.230 nan 0.000 0.434 513 S N -0.764 114.927 115.700 -0.014 0.000 2.419 513 S HA -0.146 4.324 4.470 0.000 0.000 0.233 513 S C 1.862 176.465 174.600 0.004 0.000 1.016 513 S CA 0.904 59.098 58.200 -0.010 0.000 0.974 513 S CB -0.099 63.091 63.200 -0.016 0.000 0.786 513 S HN 0.474 nan 8.310 nan 0.000 0.492 514 Q N 0.497 120.307 119.800 0.016 0.000 2.378 514 Q HA 0.186 4.526 4.340 0.000 0.000 0.205 514 Q C 1.400 177.417 176.000 0.028 0.000 0.954 514 Q CA 0.537 56.357 55.803 0.027 0.000 0.901 514 Q CB -0.380 28.386 28.738 0.046 0.000 0.981 514 Q HN 0.526 nan 8.270 nan 0.000 0.483 515 G N 0.381 109.195 108.800 0.024 0.000 2.806 515 G HA2 -0.153 3.807 3.960 0.000 0.000 0.236 515 G HA3 -0.153 3.807 3.960 0.000 0.000 0.236 515 G C 0.490 175.411 174.900 0.035 0.000 1.387 515 G CA 0.093 45.208 45.100 0.024 0.000 0.884 515 G HN 0.694 nan 8.290 nan 0.000 0.560 516 G N -0.765 108.055 108.800 0.032 0.000 2.594 516 G HA2 -0.278 3.682 3.960 0.000 0.000 0.297 516 G HA3 -0.278 3.682 3.960 0.000 0.000 0.297 516 G C 1.261 176.189 174.900 0.047 0.000 1.273 516 G CA 1.454 46.576 45.100 0.036 0.000 0.974 516 G HN 1.475 nan 8.290 nan 0.000 0.552 517 R N 0.221 120.752 120.500 0.053 0.000 2.127 517 R HA -0.042 4.298 4.340 0.000 0.000 0.238 517 R C 3.173 179.530 176.300 0.095 0.000 1.134 517 R CA 1.996 58.135 56.100 0.065 0.000 0.975 517 R CB -0.616 29.726 30.300 0.069 0.000 0.865 517 R HN 0.673 nan 8.270 nan 0.000 0.447 518 A N 1.239 124.122 122.820 0.104 0.000 1.898 518 A HA -0.079 4.241 4.320 0.000 0.000 0.216 518 A C 2.394 180.037 177.584 0.099 0.000 1.181 518 A CA 1.550 53.667 52.037 0.132 0.000 0.620 518 A CB -0.531 18.542 19.000 0.122 0.000 0.819 518 A HN 0.381 nan 8.150 nan 0.000 0.442 519 A N -0.761 122.099 122.820 0.068 0.000 1.908 519 A HA -0.107 4.213 4.320 0.000 0.000 0.218 519 A C 2.298 179.919 177.584 0.061 0.000 1.181 519 A CA 2.360 54.425 52.037 0.047 0.000 0.627 519 A CB -1.348 17.672 19.000 0.033 0.000 0.818 519 A HN 0.442 nan 8.150 nan 0.000 0.445 520 T N -0.601 114.001 114.554 0.079 0.000 2.684 520 T HA -0.223 4.127 4.350 0.000 0.000 0.267 520 T C 1.916 176.681 174.700 0.109 0.000 1.036 520 T CA 1.590 63.762 62.100 0.119 0.000 1.148 520 T CB -0.816 68.082 68.868 0.050 0.000 0.863 520 T HN 0.581 nan 8.240 nan 0.000 0.436 521 C N 1.371 120.712 119.300 0.068 0.000 2.393 521 C HA -0.030 4.430 4.460 0.000 0.000 0.276 521 C C 3.146 178.154 174.990 0.029 0.000 1.215 521 C CA 0.678 59.700 59.018 0.007 0.000 1.743 521 C CB -1.596 26.169 27.740 0.042 0.000 2.044 521 C HN 0.750 nan 8.230 nan 0.000 0.464 522 G N 0.010 108.865 108.800 0.092 0.000 2.476 522 G HA2 -0.314 3.646 3.960 0.000 0.000 0.218 522 G HA3 -0.314 3.646 3.960 0.000 0.000 0.218 522 G C 1.603 176.543 174.900 0.066 0.000 1.164 522 G CA 1.372 46.552 45.100 0.133 0.000 0.768 522 G HN 0.663 nan 8.290 nan 0.000 0.560 523 K N -0.688 119.711 120.400 -0.003 0.000 1.978 523 K HA -0.113 4.207 4.320 0.000 0.000 0.214 523 K C 2.305 178.747 176.600 -0.262 0.000 1.049 523 K CA 1.534 57.741 56.287 -0.133 0.000 0.939 523 K CB -0.346 32.071 32.500 -0.140 0.000 0.721 523 K HN 0.433 nan 8.250 nan 0.000 0.441 524 Y N 0.710 120.821 120.300 -0.314 0.000 2.206 524 Y HA -0.056 4.494 4.550 0.000 0.000 0.292 524 Y C 2.146 177.743 175.900 -0.506 0.000 1.123 524 Y CA 0.841 58.558 58.100 -0.638 0.000 1.142 524 Y CB -0.043 37.707 38.460 -1.183 0.000 1.006 524 Y HN 0.004 nan 8.280 nan 0.000 0.518 525 L N -1.681 119.401 121.223 -0.235 0.000 2.141 525 L HA -0.160 4.180 4.340 0.000 0.000 0.209 525 L C 0.771 177.403 176.870 -0.398 0.000 1.094 525 L CA 1.327 55.990 54.840 -0.295 0.000 0.763 525 L CB -0.282 41.392 42.059 -0.641 0.000 0.908 525 L HN 0.210 nan 8.230 nan 0.000 0.437 526 F N -1.870 118.051 119.950 -0.049 0.000 2.698 526 F HA 0.176 4.703 4.527 0.000 0.000 0.304 526 F C 1.586 177.117 175.800 -0.448 0.000 1.108 526 F CA -0.399 57.395 58.000 -0.343 0.000 1.263 526 F CB -0.469 38.314 39.000 -0.361 0.000 1.013 526 F HN -0.082 nan 8.300 nan 0.000 0.532 527 N N 1.138 119.792 118.700 -0.077 0.000 2.348 527 N HA -0.210 4.530 4.740 0.000 0.000 0.185 527 N C 1.920 177.430 175.510 0.001 0.000 1.019 527 N CA 1.699 54.712 53.050 -0.062 0.000 0.880 527 N CB -0.186 38.276 38.487 -0.042 0.000 0.965 527 N HN 0.551 nan 8.380 nan 0.000 0.437 528 W N -0.836 120.511 121.300 0.079 0.000 2.519 528 W HA 0.210 4.870 4.660 0.000 0.000 0.266 528 W C 1.302 177.880 176.519 0.100 0.000 1.253 528 W CA 0.623 58.023 57.345 0.091 0.000 1.274 528 W CB -0.787 28.738 29.460 0.107 0.000 1.114 528 W HN 0.047 nan 8.180 nan 0.000 0.596 529 A N 1.560 124.017 122.820 -0.606 0.000 2.123 529 A HA 0.184 4.504 4.320 0.000 0.000 0.214 529 A C 1.065 178.518 177.584 -0.219 0.000 1.152 529 A CA 0.978 52.668 52.037 -0.579 0.000 0.728 529 A CB -0.825 17.584 19.000 -0.985 0.000 0.814 529 A HN 0.101 nan 8.150 nan 0.000 0.464 530 V N -2.807 117.009 119.914 -0.164 0.000 2.539 530 V HA 0.379 4.499 4.120 0.000 0.000 0.292 530 V C 0.773 176.844 176.094 -0.039 0.000 1.045 530 V CA -0.821 61.422 62.300 -0.096 0.000 0.945 530 V CB 1.371 33.131 31.823 -0.105 0.000 0.993 530 V HN 0.313 nan 8.190 nan 0.000 0.464 531 K N 1.252 121.636 120.400 -0.027 0.000 2.025 531 K HA -0.020 4.300 4.320 0.000 0.000 0.207 531 K C 1.035 177.624 176.600 -0.019 0.000 1.049 531 K CA 1.583 57.864 56.287 -0.010 0.000 0.933 531 K CB -0.010 32.486 32.500 -0.006 0.000 0.714 531 K HN 0.786 nan 8.250 nan 0.000 0.438 532 T N 2.387 116.924 114.554 -0.029 0.000 2.753 532 T HA 0.166 4.516 4.350 0.000 0.000 0.297 532 T C -0.969 173.707 174.700 -0.041 0.000 0.981 532 T CA -0.728 61.352 62.100 -0.032 0.000 0.956 532 T CB 0.375 69.225 68.868 -0.030 0.000 0.936 532 T HN -0.025 nan 8.240 nan 0.000 0.463 533 K N 4.500 124.877 120.400 -0.039 0.000 2.159 533 K HA 0.406 4.726 4.320 0.000 0.000 0.266 533 K C -0.476 176.088 176.600 -0.060 0.000 0.975 533 K CA -0.995 55.264 56.287 -0.047 0.000 0.865 533 K CB 1.637 34.122 32.500 -0.025 0.000 1.087 533 K HN 0.368 nan 8.250 nan 0.000 0.446 534 L N 2.522 123.693 121.223 -0.088 0.000 2.485 534 L HA 0.004 4.344 4.340 0.000 0.000 0.275 534 L C 0.473 177.276 176.870 -0.113 0.000 1.207 534 L CA 0.414 55.189 54.840 -0.109 0.000 0.855 534 L CB -0.147 41.819 42.059 -0.155 0.000 1.114 534 L HN 0.474 nan 8.230 nan 0.000 0.485 535 K N 3.161 123.507 120.400 -0.090 0.000 2.322 535 K HA 0.412 4.732 4.320 0.000 0.000 0.283 535 K C -1.144 175.388 176.600 -0.113 0.000 1.042 535 K CA 0.188 56.433 56.287 -0.070 0.000 0.958 535 K CB 0.262 32.741 32.500 -0.035 0.000 0.984 535 K HN 0.462 nan 8.250 nan 0.000 0.473 536 L N 4.570 125.736 121.223 -0.096 0.000 2.296 536 L HA 0.434 4.774 4.340 0.000 0.000 0.286 536 L C 0.151 177.074 176.870 0.089 0.000 1.023 536 L CA -0.832 53.928 54.840 -0.133 0.000 0.812 536 L CB 1.660 43.601 42.059 -0.197 0.000 1.223 536 L HN 0.832 nan 8.230 nan 0.000 0.421 537 T N 0.156 114.814 114.554 0.173 0.000 2.940 537 T HA 0.586 4.936 4.350 0.000 0.000 0.288 537 T C -2.698 172.133 174.700 0.219 0.000 1.033 537 T CA -2.483 59.719 62.100 0.170 0.000 1.033 537 T CB 1.678 70.609 68.868 0.104 0.000 1.079 537 T HN 0.177 nan 8.240 nan 0.000 0.496 538 P HA 0.182 nan 4.420 nan 0.000 0.261 538 P C -0.406 176.905 177.300 0.020 0.000 1.183 538 P CA -0.032 63.109 63.100 0.068 0.000 0.761 538 P CB -0.082 31.646 31.700 0.045 0.000 0.785 539 I N 6.790 127.318 120.570 -0.071 0.000 2.533 539 I HA 0.043 4.213 4.170 0.000 0.000 0.284 539 I C -1.089 174.991 176.117 -0.062 0.000 1.109 539 I CA -1.393 59.837 61.300 -0.117 0.000 1.412 539 I CB 0.577 38.420 38.000 -0.261 0.000 1.396 539 I HN 0.346 nan 8.210 nan 0.000 0.543 540 P HA -0.136 nan 4.420 nan 0.000 0.218 540 P C 1.147 178.427 177.300 -0.034 0.000 1.149 540 P CA 0.821 63.907 63.100 -0.025 0.000 0.817 540 P CB 0.241 31.934 31.700 -0.012 0.000 0.785 541 A N -0.469 122.325 122.820 -0.043 0.000 2.235 541 A HA 0.241 4.561 4.320 0.000 0.000 0.208 541 A C 2.107 179.657 177.584 -0.057 0.000 1.172 541 A CA 1.025 53.036 52.037 -0.043 0.000 0.786 541 A CB -1.123 17.854 19.000 -0.038 0.000 0.804 541 A HN 0.178 nan 8.150 nan 0.000 0.479 542 A N 0.420 123.201 122.820 -0.066 0.000 1.968 542 A HA -0.031 4.289 4.320 0.000 0.000 0.217 542 A C 2.311 179.847 177.584 -0.079 0.000 1.169 542 A CA 1.756 53.747 52.037 -0.078 0.000 0.638 542 A CB -0.639 18.317 19.000 -0.075 0.000 0.812 542 A HN 0.944 nan 8.150 nan 0.000 0.446 543 S N -1.530 114.133 115.700 -0.061 0.000 2.603 543 S HA 0.019 4.489 4.470 0.000 0.000 0.220 543 S C 1.539 176.105 174.600 -0.058 0.000 0.967 543 S CA 0.910 59.075 58.200 -0.058 0.000 0.920 543 S CB 0.052 63.228 63.200 -0.041 0.000 0.773 543 S HN 0.469 nan 8.310 nan 0.000 0.529 544 Q N 0.537 120.302 119.800 -0.057 0.000 2.402 544 Q HA 0.418 4.758 4.340 0.000 0.000 0.206 544 Q C 0.035 176.000 176.000 -0.058 0.000 0.919 544 Q CA 0.236 56.011 55.803 -0.048 0.000 0.923 544 Q CB 0.010 28.727 28.738 -0.036 0.000 1.048 544 Q HN 0.586 nan 8.270 nan 0.000 0.515 545 L N 1.092 122.265 121.223 -0.084 0.000 2.326 545 L HA 0.202 4.542 4.340 0.000 0.000 0.278 545 L C -0.290 176.501 176.870 -0.131 0.000 1.092 545 L CA -0.585 54.192 54.840 -0.105 0.000 0.810 545 L CB 0.894 42.868 42.059 -0.142 0.000 1.153 545 L HN -0.018 nan 8.230 nan 0.000 0.439 546 D N 3.364 123.702 120.400 -0.103 0.000 2.435 546 D HA 0.143 4.783 4.640 0.000 0.000 0.230 546 D C 0.314 176.524 176.300 -0.150 0.000 1.215 546 D CA -0.139 53.805 54.000 -0.094 0.000 0.947 546 D CB 0.785 41.561 40.800 -0.040 0.000 1.048 546 D HN 0.216 nan 8.370 nan 0.000 0.512 547 L N 2.521 123.596 121.223 -0.246 0.000 2.653 547 L HA 0.119 4.459 4.340 0.000 0.000 0.232 547 L C 0.668 177.456 176.870 -0.136 0.000 1.169 547 L CA 0.029 54.610 54.840 -0.433 0.000 0.951 547 L CB -0.742 40.966 42.059 -0.585 0.000 1.181 547 L HN 0.281 nan 8.230 nan 0.000 0.460 548 S N -0.960 114.717 115.700 -0.038 0.000 2.531 548 S HA 0.489 4.959 4.470 0.000 0.000 0.279 548 S C 1.305 175.938 174.600 0.056 0.000 1.305 548 S CA 0.050 58.261 58.200 0.018 0.000 1.058 548 S CB 0.973 64.172 63.200 -0.001 0.000 0.899 548 S HN 0.561 nan 8.310 nan 0.000 0.493 549 G N 2.487 111.324 108.800 0.062 0.000 2.175 549 G HA2 -0.239 3.721 3.960 0.000 0.000 0.244 549 G HA3 -0.239 3.721 3.960 0.000 0.000 0.244 549 G C 0.380 175.339 174.900 0.100 0.000 0.982 549 G CA 0.206 45.303 45.100 -0.005 0.000 0.641 549 G HN 0.700 nan 8.290 nan 0.000 0.527 550 W N -0.031 121.155 121.300 -0.190 0.000 2.443 550 W HA 0.506 5.166 4.660 -0.000 0.000 0.296 550 W C 0.965 177.019 176.519 -0.775 0.000 1.202 550 W CA 1.176 58.199 57.345 -0.537 0.000 1.312 550 W CB -0.046 28.941 29.460 -0.788 0.000 1.120 550 W HN 0.177 nan 8.180 nan 0.000 0.536 551 F N -0.635 119.495 119.950 0.300 0.000 2.622 551 F HA 0.310 4.837 4.527 -0.000 0.000 0.338 551 F C 0.395 176.311 175.800 0.195 0.000 1.334 551 F CA -0.576 57.586 58.000 0.270 0.000 1.179 551 F CB -0.111 39.029 39.000 0.233 0.000 1.471 551 F HN -0.399 nan 8.300 nan 0.000 0.576 552 V N 0.164 120.264 119.914 0.309 0.000 2.854 552 V HA 0.638 4.758 4.120 0.000 0.000 0.236 552 V C 0.874 177.108 176.094 0.234 0.000 1.157 552 V CA 0.668 63.102 62.300 0.224 0.000 1.187 552 V CB 0.476 32.410 31.823 0.186 0.000 0.949 552 V HN 0.456 nan 8.190 nan 0.000 0.488 553 A N -0.760 122.175 122.820 0.192 0.000 2.602 553 A HA 0.776 5.096 4.320 0.000 0.000 0.290 553 A C -0.271 177.049 177.584 -0.441 0.000 1.114 553 A CA 0.089 52.103 52.037 -0.039 0.000 0.683 553 A CB 1.064 19.884 19.000 -0.299 0.000 1.281 553 A HN 0.423 nan 8.150 nan 0.000 0.416 554 G N -1.334 106.926 108.800 -0.901 0.000 2.400 554 G HA2 0.536 4.496 3.960 0.000 0.000 0.301 554 G HA3 0.536 4.496 3.960 0.000 0.000 0.301 554 G C -0.902 173.393 174.900 -1.009 0.000 1.154 554 G CA -0.072 44.182 45.100 -1.411 0.000 0.852 554 G HN 0.607 nan 8.290 nan 0.000 0.511 555 Y N 0.516 120.621 120.300 -0.325 0.000 2.777 555 Y HA 0.288 4.838 4.550 0.000 0.000 0.248 555 Y C 1.260 177.088 175.900 -0.120 0.000 1.127 555 Y CA -0.806 57.198 58.100 -0.160 0.000 1.149 555 Y CB 0.475 38.865 38.460 -0.116 0.000 1.230 555 Y HN 0.512 nan 8.280 nan 0.000 0.586 556 S N 0.883 116.558 115.700 -0.041 0.000 2.673 556 S HA 0.250 4.720 4.470 0.000 0.000 0.308 556 S C 1.494 176.118 174.600 0.039 0.000 1.246 556 S CA 1.583 59.788 58.200 0.008 0.000 1.077 556 S CB -0.120 63.090 63.200 0.017 0.000 0.814 556 S HN 1.090 nan 8.310 nan 0.000 0.503 557 G N 3.603 112.426 108.800 0.038 0.000 2.175 557 G HA2 -0.248 3.712 3.960 0.000 0.000 0.265 557 G HA3 -0.248 3.712 3.960 0.000 0.000 0.265 557 G C 0.784 175.716 174.900 0.052 0.000 0.979 557 G CA 0.489 45.615 45.100 0.045 0.000 0.663 557 G HN 1.348 nan 8.290 nan 0.000 0.533 558 G N -0.302 108.534 108.800 0.060 0.000 3.088 558 G HA2 0.381 4.341 3.960 0.000 0.000 0.212 558 G HA3 0.381 4.341 3.960 0.000 0.000 0.212 558 G C 0.478 175.399 174.900 0.034 0.000 1.173 558 G CA 1.062 46.215 45.100 0.088 0.000 0.779 558 G HN 1.114 nan 8.290 nan 0.000 0.540 559 D N -0.348 120.039 120.400 -0.020 0.000 2.697 559 D HA -0.167 4.473 4.640 0.000 0.000 0.238 559 D C -0.110 176.119 176.300 -0.120 0.000 1.152 559 D CA 0.390 54.351 54.000 -0.066 0.000 0.666 559 D CB -1.106 39.672 40.800 -0.036 0.000 1.037 559 D HN 0.104 nan 8.370 nan 0.000 0.423 560 I N 1.391 121.844 120.570 -0.194 0.000 2.404 560 I HA 0.381 4.551 4.170 0.000 0.000 0.293 560 I C -0.090 175.769 176.117 -0.432 0.000 0.992 560 I CA -0.776 60.296 61.300 -0.380 0.000 1.149 560 I CB 1.264 38.890 38.000 -0.623 0.000 1.315 560 I HN 0.104 nan 8.210 nan 0.000 0.446 561 Y N 5.706 125.649 120.300 -0.594 0.000 2.391 561 Y HA 0.508 5.058 4.550 -0.000 0.000 0.341 561 Y C -0.641 174.914 175.900 -0.576 0.000 0.965 561 Y CA -0.377 57.395 58.100 -0.547 0.000 1.067 561 Y CB 1.462 39.725 38.460 -0.327 0.000 1.199 561 Y HN 0.643 nan 8.280 nan 0.000 0.450 562 H N 0.000 118.493 119.070 -0.962 0.000 2.539 562 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 562 H CA 0.000 55.641 56.048 -0.678 0.000 1.023 562 H CB 0.000 29.363 29.762 -0.665 0.000 1.292 562 H HN 0.000 nan 8.280 nan 0.000 0.496