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 1pwm_1_A DATA FIRST_RESID 0 DATA SEQUENCE MASRILLNNG AKMPILGLGT WKSPPGQVTE AVKVAIDVGY RHIDCAHVYQ DATA SEQUENCE NENEVGVAIQ EKLREQVVKR EELFIVSKLW CTYHEKGLVK GACQKTLSDL DATA SEQUENCE KLDYLDLYLI HWPTGFKPGK EFFPLDESGN VVPSDTNILD TWAAMEELVD DATA SEQUENCE EGLVKAIGIS NFNHLQVEMI LNKPGLKYKP AVNQIECHPY LTQEKLIQYC DATA SEQUENCE QSKGIVVTAY SPLGSPDRPW AKPEDPSLLE DPRIKAIAAK HNKTTAQVLI DATA SEQUENCE RFPMQRNLVV IPKSVTPERI AENFKVFDFE LSSQDMTTLL SYNRNWRVCA DATA SEQUENCE LLSCTSHKDY PFHEEF 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.357 176.300 0.095 0.000 1.140 0 M CA 0.000 55.349 55.300 0.082 0.000 0.988 0 M CB 0.000 32.641 32.600 0.069 0.000 1.302 1 A N 1.840 124.683 122.820 0.038 0.000 2.511 1 A HA 0.367 4.702 4.320 0.025 0.000 0.242 1 A C 0.996 178.612 177.584 0.054 0.000 1.069 1 A CA 0.547 52.594 52.037 0.017 0.000 0.763 1 A CB 0.041 19.040 19.000 -0.002 0.000 1.001 1 A HN 1.123 nan 8.150 nan 0.000 0.498 2 S N 2.295 117.989 115.700 -0.010 0.000 2.481 2 S HA 0.032 4.517 4.470 0.025 0.000 0.231 2 S C 0.795 175.414 174.600 0.032 0.000 0.996 2 S CA 0.486 58.678 58.200 -0.013 0.000 0.942 2 S CB -0.043 63.040 63.200 -0.195 0.000 0.768 2 S HN 0.726 nan 8.310 nan 0.000 0.520 3 R N -0.207 120.293 120.500 -0.000 0.000 2.807 3 R HA 0.671 5.026 4.340 0.025 0.000 0.276 3 R C -1.407 174.870 176.300 -0.038 0.000 0.979 3 R CA -0.741 55.342 56.100 -0.029 0.000 0.928 3 R CB 1.899 32.177 30.300 -0.037 0.000 1.191 3 R HN 0.264 nan 8.270 nan 0.000 0.471 4 I N 2.065 122.593 120.570 -0.070 0.000 2.474 4 I HA 0.258 4.443 4.170 0.025 0.000 0.294 4 I C -0.972 175.104 176.117 -0.069 0.000 1.005 4 I CA -1.286 59.974 61.300 -0.066 0.000 1.113 4 I CB 1.653 39.610 38.000 -0.072 0.000 1.289 4 I HN 0.420 nan 8.210 nan 0.000 0.436 5 L N 8.052 129.248 121.223 -0.044 0.000 2.360 5 L HA 0.387 4.742 4.340 0.025 0.000 0.276 5 L C -0.881 175.973 176.870 -0.028 0.000 1.121 5 L CA 0.331 55.153 54.840 -0.030 0.000 0.845 5 L CB 0.512 42.559 42.059 -0.019 0.000 1.143 5 L HN 0.482 nan 8.230 nan 0.000 0.452 6 L N 4.081 125.296 121.223 -0.013 0.000 2.416 6 L HA 0.356 4.711 4.340 0.025 0.000 0.262 6 L C 1.106 177.983 176.870 0.012 0.000 1.093 6 L CA -0.726 54.115 54.840 0.002 0.000 0.801 6 L CB 0.736 42.815 42.059 0.033 0.000 1.191 6 L HN 0.749 nan 8.230 nan 0.000 0.459 7 N N 0.470 119.180 118.700 0.017 0.000 2.571 7 N HA -0.153 4.602 4.740 0.025 0.000 0.189 7 N C 0.614 176.146 175.510 0.037 0.000 1.154 7 N CA 0.397 53.461 53.050 0.024 0.000 0.907 7 N CB -0.533 37.968 38.487 0.023 0.000 0.977 7 N HN 0.654 nan 8.380 nan 0.000 0.449 8 N N -0.646 118.073 118.700 0.032 0.000 2.280 8 N HA 0.117 4.872 4.740 0.025 0.000 0.192 8 N C 1.103 176.617 175.510 0.007 0.000 1.109 8 N CA 0.540 53.598 53.050 0.014 0.000 0.855 8 N CB -0.192 38.286 38.487 -0.015 0.000 0.974 8 N HN 0.277 nan 8.380 nan 0.000 0.482 9 G N -0.898 107.910 108.800 0.015 0.000 2.176 9 G HA2 -0.184 3.791 3.960 0.025 0.000 0.253 9 G HA3 -0.184 3.791 3.960 0.025 0.000 0.253 9 G C 0.208 175.117 174.900 0.017 0.000 0.979 9 G CA 0.258 45.364 45.100 0.010 0.000 0.641 9 G HN 0.829 nan 8.290 nan 0.000 0.530 10 A N -0.154 122.688 122.820 0.036 0.000 2.279 10 A HA 0.776 5.111 4.320 0.025 0.000 0.303 10 A C 0.289 177.915 177.584 0.069 0.000 1.108 10 A CA -0.224 51.856 52.037 0.071 0.000 0.830 10 A CB 0.758 19.833 19.000 0.125 0.000 1.106 10 A HN 0.315 nan 8.150 nan 0.000 0.493 11 K N 0.689 121.133 120.400 0.074 0.000 2.159 11 K HA 0.500 4.835 4.320 0.025 0.000 0.266 11 K C -0.919 175.641 176.600 -0.067 0.000 0.975 11 K CA -0.128 56.162 56.287 0.005 0.000 0.865 11 K CB 1.857 34.362 32.500 0.008 0.000 1.087 11 K HN 0.759 nan 8.250 nan 0.000 0.446 12 M N 4.337 123.763 119.600 -0.290 0.000 2.243 12 M HA 0.347 4.842 4.480 0.025 0.000 0.324 12 M C -2.573 173.466 176.300 -0.436 0.000 1.031 12 M CA -2.101 52.719 55.300 -0.800 0.000 0.949 12 M CB 1.785 33.827 32.600 -0.930 0.000 1.615 12 M HN 0.194 nan 8.290 nan 0.000 0.430 13 P HA 0.039 nan 4.420 nan 0.000 0.267 13 P C 0.540 177.879 177.300 0.064 0.000 1.205 13 P CA 0.066 63.151 63.100 -0.024 0.000 0.765 13 P CB 0.163 31.944 31.700 0.136 0.000 0.828 14 I N 1.169 121.790 120.570 0.085 0.000 2.830 14 I HA 0.054 4.239 4.170 0.025 0.000 0.263 14 I C 0.293 176.473 176.117 0.106 0.000 1.230 14 I CA 0.947 62.292 61.300 0.075 0.000 1.480 14 I CB -0.133 37.885 38.000 0.029 0.000 1.095 14 I HN 0.098 nan 8.210 nan 0.000 0.455 15 L N 1.783 123.107 121.223 0.167 0.000 2.362 15 L HA 0.909 5.264 4.340 0.025 0.000 0.275 15 L C -0.204 176.739 176.870 0.121 0.000 0.998 15 L CA -0.219 54.677 54.840 0.092 0.000 0.820 15 L CB 1.529 43.593 42.059 0.008 0.000 1.270 15 L HN 0.119 nan 8.230 nan 0.000 0.415 16 G N 3.470 112.238 108.800 -0.053 0.000 2.733 16 G HA2 0.571 4.546 3.960 0.025 0.000 0.288 16 G HA3 0.571 4.546 3.960 0.025 0.000 0.288 16 G C -2.095 172.890 174.900 0.142 0.000 1.373 16 G CA -0.789 44.164 45.100 -0.244 0.000 0.895 16 G HN 0.686 nan 8.290 nan 0.000 0.479 17 L N 1.102 122.437 121.223 0.187 0.000 2.282 17 L HA 0.725 5.079 4.340 0.025 0.000 0.288 17 L C 0.779 177.698 176.870 0.082 0.000 1.033 17 L CA -0.210 54.723 54.840 0.155 0.000 0.807 17 L CB 1.113 43.136 42.059 -0.059 0.000 1.209 17 L HN 0.674 nan 8.230 nan 0.000 0.423 18 G N 1.683 110.543 108.800 0.099 0.000 2.476 18 G HA2 0.426 4.401 3.960 0.025 0.000 0.269 18 G HA3 0.426 4.401 3.960 0.025 0.000 0.269 18 G C 0.412 175.366 174.900 0.089 0.000 1.195 18 G CA 0.310 45.482 45.100 0.121 0.000 0.843 18 G HN 0.778 nan 8.290 nan 0.000 0.545 19 T N -2.835 111.796 114.554 0.127 0.000 3.087 19 T HA 0.053 4.418 4.350 0.025 0.000 0.283 19 T C 0.175 174.860 174.700 -0.024 0.000 0.956 19 T CA -0.514 61.644 62.100 0.097 0.000 0.894 19 T CB -0.060 68.929 68.868 0.203 0.000 1.160 19 T HN 0.449 nan 8.240 nan 0.000 0.532 20 W N 4.015 124.990 121.300 -0.541 0.000 2.308 20 W HA 0.432 5.110 4.660 0.029 0.000 0.324 20 W C 0.536 176.833 176.519 -0.371 0.000 1.387 20 W CA -0.398 56.397 57.345 -0.917 0.000 1.250 20 W CB 0.029 28.851 29.460 -1.064 0.000 1.257 20 W HN 0.435 nan 8.180 nan 0.000 0.554 21 K N 2.001 122.132 120.400 -0.448 0.000 3.548 21 K HA -0.180 4.155 4.320 0.025 0.000 0.296 21 K C 0.297 176.760 176.600 -0.229 0.000 1.324 21 K CA 1.016 57.027 56.287 -0.460 0.000 0.976 21 K CB -1.883 30.161 32.500 -0.759 0.000 1.294 21 K HN 0.356 nan 8.250 nan 0.000 0.464 22 S N 2.662 118.280 115.700 -0.137 0.000 2.465 22 S HA 0.199 4.684 4.470 0.025 0.000 0.280 22 S C -2.196 172.381 174.600 -0.038 0.000 1.232 22 S CA -0.777 57.377 58.200 -0.076 0.000 1.066 22 S CB 0.568 63.746 63.200 -0.037 0.000 0.929 22 S HN -0.004 nan 8.310 nan 0.000 0.494 23 P HA 0.096 nan 4.420 nan 0.000 0.269 23 P C -1.693 175.607 177.300 -0.000 0.000 1.209 23 P CA -1.336 61.752 63.100 -0.021 0.000 0.776 23 P CB 0.172 31.854 31.700 -0.031 0.000 0.876 24 P HA -0.134 nan 4.420 nan 0.000 0.220 24 P C 1.250 178.557 177.300 0.011 0.000 1.148 24 P CA 1.702 64.816 63.100 0.023 0.000 0.803 24 P CB -0.338 31.381 31.700 0.032 0.000 0.782 25 G N -0.626 108.177 108.800 0.004 0.000 2.920 25 G HA2 -0.101 3.874 3.960 0.025 0.000 0.208 25 G HA3 -0.101 3.874 3.960 0.025 0.000 0.208 25 G C 1.308 176.203 174.900 -0.008 0.000 1.159 25 G CA 0.157 45.257 45.100 -0.001 0.000 0.784 25 G HN 0.344 nan 8.290 nan 0.000 0.535 26 Q N -1.096 118.697 119.800 -0.012 0.000 2.245 26 Q HA 0.225 4.580 4.340 0.025 0.000 0.250 26 Q C 1.988 177.975 176.000 -0.021 0.000 0.830 26 Q CA -0.144 55.648 55.803 -0.019 0.000 0.950 26 Q CB 0.838 29.560 28.738 -0.028 0.000 1.124 26 Q HN 0.245 nan 8.270 nan 0.000 0.502 27 V N 0.609 120.516 119.914 -0.012 0.000 2.871 27 V HA -0.147 3.988 4.120 0.025 0.000 0.256 27 V C 1.741 177.828 176.094 -0.011 0.000 1.082 27 V CA 1.964 64.257 62.300 -0.010 0.000 1.105 27 V CB 0.006 31.836 31.823 0.011 0.000 0.713 27 V HN 0.364 nan 8.190 nan 0.000 0.473 28 T N 0.098 114.647 114.554 -0.007 0.000 2.737 28 T HA -0.187 4.178 4.350 0.025 0.000 0.265 28 T C 1.783 176.470 174.700 -0.022 0.000 1.038 28 T CA 1.851 63.946 62.100 -0.010 0.000 1.144 28 T CB -0.194 68.671 68.868 -0.004 0.000 0.866 28 T HN 0.530 nan 8.240 nan 0.000 0.434 29 E N 1.478 121.664 120.200 -0.024 0.000 2.110 29 E HA -0.039 4.326 4.350 0.025 0.000 0.193 29 E C 2.199 178.770 176.600 -0.048 0.000 0.988 29 E CA 1.309 57.690 56.400 -0.031 0.000 0.804 29 E CB -0.582 29.102 29.700 -0.027 0.000 0.745 29 E HN 0.432 nan 8.360 nan 0.000 0.458 30 A N -0.067 122.721 122.820 -0.054 0.000 1.883 30 A HA -0.164 4.171 4.320 0.025 0.000 0.217 30 A C 2.505 180.019 177.584 -0.118 0.000 1.186 30 A CA 1.814 53.800 52.037 -0.084 0.000 0.624 30 A CB -0.818 18.136 19.000 -0.077 0.000 0.822 30 A HN 0.202 nan 8.150 nan 0.000 0.444 31 V N -0.001 119.862 119.914 -0.086 0.000 2.427 31 V HA -0.241 3.894 4.120 0.025 0.000 0.248 31 V C 2.418 178.462 176.094 -0.083 0.000 1.051 31 V CA 2.241 64.487 62.300 -0.090 0.000 1.048 31 V CB -0.673 31.127 31.823 -0.039 0.000 0.666 31 V HN 0.537 nan 8.190 nan 0.000 0.456 32 K N -0.168 120.196 120.400 -0.060 0.000 2.032 32 K HA -0.149 4.186 4.320 0.025 0.000 0.209 32 K C 2.096 178.658 176.600 -0.062 0.000 1.048 32 K CA 1.533 57.791 56.287 -0.049 0.000 0.927 32 K CB -0.470 32.009 32.500 -0.034 0.000 0.712 32 K HN 0.311 nan 8.250 nan 0.000 0.441 33 V N 1.451 121.320 119.914 -0.075 0.000 2.295 33 V HA -0.289 3.846 4.120 0.025 0.000 0.246 33 V C 2.371 178.395 176.094 -0.117 0.000 1.049 33 V CA 2.061 64.314 62.300 -0.078 0.000 1.024 33 V CB -0.760 31.020 31.823 -0.072 0.000 0.648 33 V HN 0.392 nan 8.190 nan 0.000 0.447 34 A N -0.171 122.519 122.820 -0.216 0.000 1.865 34 A HA -0.229 4.106 4.320 0.025 0.000 0.217 34 A C 2.235 179.735 177.584 -0.141 0.000 1.191 34 A CA 2.188 53.991 52.037 -0.390 0.000 0.623 34 A CB -0.610 17.965 19.000 -0.708 0.000 0.826 34 A HN 0.473 nan 8.150 nan 0.000 0.444 35 I N -0.260 120.256 120.570 -0.089 0.000 2.226 35 I HA -0.241 3.944 4.170 0.025 0.000 0.245 35 I C 1.762 177.853 176.117 -0.044 0.000 1.100 35 I CA 1.638 62.918 61.300 -0.033 0.000 1.374 35 I CB -0.488 37.502 38.000 -0.017 0.000 1.057 35 I HN 0.307 nan 8.210 nan 0.000 0.413 36 D N 0.287 120.659 120.400 -0.046 0.000 2.182 36 D HA -0.135 4.520 4.640 0.025 0.000 0.201 36 D C 1.890 178.164 176.300 -0.042 0.000 0.986 36 D CA 1.453 55.432 54.000 -0.035 0.000 0.847 36 D CB -0.079 40.705 40.800 -0.027 0.000 0.942 36 D HN 0.369 nan 8.370 nan 0.000 0.467 37 V N -3.879 116.000 119.914 -0.058 0.000 3.596 37 V HA 0.588 4.723 4.120 0.025 0.000 0.289 37 V C 1.309 177.248 176.094 -0.258 0.000 1.336 37 V CA 0.668 62.929 62.300 -0.065 0.000 1.137 37 V CB 0.336 32.168 31.823 0.014 0.000 0.966 37 V HN 0.219 nan 8.190 nan 0.000 0.428 38 G N -1.115 107.491 108.800 -0.323 0.000 2.296 38 G HA2 -0.205 3.770 3.960 0.025 0.000 0.188 38 G HA3 -0.205 3.770 3.960 0.025 0.000 0.188 38 G C -0.237 174.273 174.900 -0.650 0.000 1.000 38 G CA -0.129 44.653 45.100 -0.530 0.000 0.672 38 G HN 0.471 nan 8.290 nan 0.000 0.483 39 Y N 1.128 120.984 120.300 -0.741 0.000 2.497 39 Y HA 0.539 5.104 4.550 0.024 0.000 0.334 39 Y C 1.712 177.581 175.900 -0.051 0.000 1.199 39 Y CA 0.030 57.959 58.100 -0.285 0.000 1.425 39 Y CB 0.637 39.019 38.460 -0.130 0.000 1.291 39 Y HN 0.009 nan 8.280 nan 0.000 0.562 40 R N 1.061 121.709 120.500 0.248 0.000 2.549 40 R HA 0.083 4.438 4.340 0.025 0.000 0.344 40 R C -0.708 175.795 176.300 0.338 0.000 0.979 40 R CA -0.074 56.164 56.100 0.230 0.000 1.140 40 R CB 0.072 30.481 30.300 0.182 0.000 1.377 40 R HN 0.805 nan 8.270 nan 0.000 0.541 41 H N 0.401 119.627 119.070 0.261 0.000 2.689 41 H HA 0.417 4.988 4.556 0.025 0.000 0.346 41 H C -1.056 174.437 175.328 0.275 0.000 1.037 41 H CA -0.663 55.557 56.048 0.286 0.000 1.234 41 H CB 1.346 31.250 29.762 0.236 0.000 1.572 41 H HN -0.189 nan 8.280 nan 0.000 0.524 42 I N 4.215 125.054 120.570 0.448 0.000 2.465 42 I HA 0.122 4.307 4.170 0.025 0.000 0.291 42 I C -0.396 175.916 176.117 0.325 0.000 1.014 42 I CA -0.575 60.879 61.300 0.258 0.000 1.093 42 I CB 1.465 39.564 38.000 0.166 0.000 1.267 42 I HN 0.727 nan 8.210 nan 0.000 0.431 43 D N 5.132 125.670 120.400 0.230 0.000 2.274 43 D HA 0.526 5.181 4.640 0.025 0.000 0.239 43 D C -0.829 175.636 176.300 0.274 0.000 1.104 43 D CA 0.114 54.276 54.000 0.270 0.000 0.840 43 D CB 0.954 41.900 40.800 0.243 0.000 1.100 43 D HN 0.519 nan 8.370 nan 0.000 0.477 44 C N 2.811 122.245 119.300 0.222 0.000 2.973 44 C HA 1.049 5.524 4.460 0.025 0.000 0.329 44 C C -0.346 174.608 174.990 -0.061 0.000 1.327 44 C CA -0.595 58.532 59.018 0.181 0.000 1.632 44 C CB 0.968 28.781 27.740 0.122 0.000 2.098 44 C HN 0.800 nan 8.230 nan 0.000 0.469 45 A N -0.801 121.838 122.820 -0.302 0.000 2.594 45 A HA 0.579 4.914 4.320 0.025 0.000 0.296 45 A C -0.094 177.324 177.584 -0.277 0.000 1.061 45 A CA -0.256 51.485 52.037 -0.494 0.000 0.689 45 A CB 0.190 18.498 19.000 -1.154 0.000 1.280 45 A HN 1.062 nan 8.150 nan 0.000 0.406 46 H N 1.310 120.290 119.070 -0.149 0.000 2.387 46 H HA -0.102 4.469 4.556 0.025 0.000 0.299 46 H C 1.585 176.791 175.328 -0.205 0.000 1.099 46 H CA 3.067 59.066 56.048 -0.083 0.000 1.315 46 H CB 0.312 30.076 29.762 0.003 0.000 1.380 46 H HN 0.458 nan 8.280 nan 0.000 0.513 47 V N 0.286 119.895 119.914 -0.508 0.000 3.078 47 V HA -0.193 3.942 4.120 0.025 0.000 0.265 47 V C 1.165 177.109 176.094 -0.249 0.000 1.122 47 V CA 1.205 62.959 62.300 -0.909 0.000 1.141 47 V CB -0.803 30.146 31.823 -1.457 0.000 0.735 47 V HN 0.509 nan 8.190 nan 0.000 0.498 48 Y N 0.228 120.471 120.300 -0.095 0.000 2.516 48 Y HA 0.098 4.664 4.550 0.027 0.000 0.291 48 Y C 1.820 177.765 175.900 0.074 0.000 1.131 48 Y CA -0.136 58.016 58.100 0.086 0.000 1.281 48 Y CB -0.820 37.743 38.460 0.171 0.000 1.013 48 Y HN 0.463 nan 8.280 nan 0.000 0.554 49 Q N 0.049 119.927 119.800 0.129 0.000 2.489 49 Q HA -0.251 4.104 4.340 0.025 0.000 0.259 49 Q C -0.145 175.922 176.000 0.111 0.000 0.934 49 Q CA 0.812 56.673 55.803 0.097 0.000 1.131 49 Q CB -2.037 26.785 28.738 0.140 0.000 1.472 49 Q HN 0.678 nan 8.270 nan 0.000 0.560 50 N N -1.849 116.933 118.700 0.136 0.000 2.232 50 N HA 0.094 4.849 4.740 0.025 0.000 0.240 50 N C 0.507 176.082 175.510 0.108 0.000 1.307 50 N CA -0.067 53.053 53.050 0.118 0.000 0.859 50 N CB 0.308 38.869 38.487 0.125 0.000 1.260 50 N HN 0.196 nan 8.380 nan 0.000 0.501 51 E N 0.476 120.740 120.200 0.107 0.000 2.153 51 E HA -0.172 4.193 4.350 0.025 0.000 0.194 51 E C 0.988 177.628 176.600 0.067 0.000 0.988 51 E CA 0.862 57.317 56.400 0.092 0.000 0.811 51 E CB -0.049 29.709 29.700 0.097 0.000 0.746 51 E HN 0.358 nan 8.360 nan 0.000 0.466 52 N N 1.285 120.024 118.700 0.066 0.000 2.104 52 N HA -0.198 4.557 4.740 0.025 0.000 0.190 52 N C 1.465 176.996 175.510 0.036 0.000 1.024 52 N CA 1.530 54.608 53.050 0.046 0.000 0.853 52 N CB 0.071 38.587 38.487 0.048 0.000 1.008 52 N HN 0.065 nan 8.380 nan 0.000 0.424 53 E N -0.683 119.542 120.200 0.041 0.000 2.107 53 E HA -0.023 4.342 4.350 0.025 0.000 0.191 53 E C 2.072 178.688 176.600 0.027 0.000 0.982 53 E CA 0.573 56.991 56.400 0.030 0.000 0.809 53 E CB -0.182 29.538 29.700 0.032 0.000 0.756 53 E HN 0.110 nan 8.360 nan 0.000 0.459 54 V N 0.699 120.637 119.914 0.040 0.000 2.287 54 V HA -0.238 3.897 4.120 0.025 0.000 0.248 54 V C 2.268 178.374 176.094 0.020 0.000 1.053 54 V CA 2.096 64.417 62.300 0.036 0.000 1.027 54 V CB -1.110 30.751 31.823 0.062 0.000 0.646 54 V HN 0.458 nan 8.190 nan 0.000 0.447 55 G N -0.416 108.395 108.800 0.018 0.000 2.422 55 G HA2 -0.200 3.775 3.960 0.025 0.000 0.218 55 G HA3 -0.200 3.775 3.960 0.025 0.000 0.218 55 G C 1.665 176.563 174.900 -0.004 0.000 1.146 55 G CA 1.138 46.238 45.100 0.000 0.000 0.769 55 G HN 0.386 nan 8.290 nan 0.000 0.547 56 V N 1.518 121.434 119.914 0.003 0.000 2.332 56 V HA -0.188 3.947 4.120 0.025 0.000 0.248 56 V C 3.314 179.405 176.094 -0.005 0.000 1.055 56 V CA 2.124 64.423 62.300 -0.001 0.000 1.038 56 V CB -0.866 30.958 31.823 0.003 0.000 0.651 56 V HN 0.489 nan 8.190 nan 0.000 0.450 57 A N -0.138 122.679 122.820 -0.005 0.000 1.877 57 A HA -0.162 4.173 4.320 0.025 0.000 0.216 57 A C 2.176 179.754 177.584 -0.012 0.000 1.186 57 A CA 1.918 53.949 52.037 -0.010 0.000 0.620 57 A CB -0.534 18.458 19.000 -0.013 0.000 0.822 57 A HN 0.498 nan 8.150 nan 0.000 0.443 58 I N -0.720 119.844 120.570 -0.010 0.000 2.163 58 I HA -0.304 3.881 4.170 0.025 0.000 0.243 58 I C 2.788 178.893 176.117 -0.020 0.000 1.085 58 I CA 1.913 63.204 61.300 -0.015 0.000 1.347 58 I CB -0.320 37.667 38.000 -0.021 0.000 1.044 58 I HN 0.416 nan 8.210 nan 0.000 0.408 59 Q N 1.275 121.062 119.800 -0.021 0.000 2.084 59 Q HA -0.268 4.087 4.340 0.025 0.000 0.202 59 Q C 2.007 177.998 176.000 -0.015 0.000 0.978 59 Q CA 1.991 57.782 55.803 -0.021 0.000 0.844 59 Q CB -0.277 28.450 28.738 -0.020 0.000 0.898 59 Q HN 0.526 nan 8.270 nan 0.000 0.426 60 E N -0.598 119.594 120.200 -0.012 0.000 2.077 60 E HA -0.218 4.147 4.350 0.025 0.000 0.193 60 E C 1.477 178.071 176.600 -0.010 0.000 0.989 60 E CA 1.112 57.506 56.400 -0.010 0.000 0.800 60 E CB 0.048 29.742 29.700 -0.009 0.000 0.746 60 E HN 0.145 nan 8.360 nan 0.000 0.452 61 K N 0.454 120.847 120.400 -0.011 0.000 2.148 61 K HA -0.076 4.259 4.320 0.025 0.000 0.204 61 K C 2.288 178.884 176.600 -0.007 0.000 1.050 61 K CA 0.641 56.922 56.287 -0.009 0.000 0.942 61 K CB -0.272 32.223 32.500 -0.009 0.000 0.724 61 K HN 0.296 nan 8.250 nan 0.000 0.446 62 L N 0.380 121.597 121.223 -0.010 0.000 2.027 62 L HA -0.092 4.263 4.340 0.025 0.000 0.206 62 L C 2.804 179.670 176.870 -0.007 0.000 1.074 62 L CA 1.132 55.967 54.840 -0.009 0.000 0.745 62 L CB -0.385 41.663 42.059 -0.017 0.000 0.898 62 L HN 0.156 nan 8.230 nan 0.000 0.433 63 R N 0.704 121.199 120.500 -0.008 0.000 2.096 63 R HA -0.158 4.197 4.340 0.025 0.000 0.235 63 R C 1.464 177.761 176.300 -0.004 0.000 1.127 63 R CA 1.436 57.532 56.100 -0.006 0.000 0.968 63 R CB 0.022 30.317 30.300 -0.007 0.000 0.861 63 R HN 0.441 nan 8.270 nan 0.000 0.440 64 E N 0.296 120.493 120.200 -0.005 0.000 2.465 64 E HA -0.013 4.352 4.350 0.025 0.000 0.191 64 E C -0.416 176.183 176.600 -0.002 0.000 1.053 64 E CA -0.072 56.327 56.400 -0.003 0.000 0.869 64 E CB 0.473 30.170 29.700 -0.004 0.000 0.977 64 E HN 0.298 nan 8.360 nan 0.000 0.483 65 Q N -0.840 118.959 119.800 -0.001 0.000 2.493 65 Q HA -0.192 4.163 4.340 0.025 0.000 0.278 65 Q C 0.931 176.932 176.000 0.002 0.000 1.216 65 Q CA 0.177 55.981 55.803 0.001 0.000 0.875 65 Q CB -2.014 26.725 28.738 0.002 0.000 1.262 65 Q HN 0.191 nan 8.270 nan 0.000 0.468 66 V N -1.162 118.752 119.914 0.000 0.000 2.453 66 V HA -0.088 4.047 4.120 0.025 0.000 0.247 66 V C 0.950 177.047 176.094 0.004 0.000 1.048 66 V CA 1.815 64.115 62.300 0.000 0.000 1.049 66 V CB 0.392 32.212 31.823 -0.004 0.000 0.672 66 V HN 0.297 nan 8.190 nan 0.000 0.457 67 V N -1.076 118.842 119.914 0.007 0.000 2.971 67 V HA 0.401 4.536 4.120 0.025 0.000 0.309 67 V C -0.600 175.503 176.094 0.014 0.000 1.130 67 V CA -1.434 60.874 62.300 0.014 0.000 0.964 67 V CB 2.126 33.960 31.823 0.019 0.000 1.029 67 V HN 0.123 nan 8.190 nan 0.000 0.427 68 K N 0.953 121.365 120.400 0.021 0.000 2.098 68 K HA 0.438 4.773 4.320 0.025 0.000 0.261 68 K C 0.884 177.501 176.600 0.028 0.000 0.987 68 K CA -0.781 55.519 56.287 0.023 0.000 0.916 68 K CB 1.430 33.946 32.500 0.027 0.000 1.039 68 K HN 0.603 nan 8.250 nan 0.000 0.455 69 R N 2.167 122.682 120.500 0.026 0.000 2.105 69 R HA -0.172 4.183 4.340 0.025 0.000 0.239 69 R C 1.599 177.940 176.300 0.069 0.000 1.135 69 R CA 2.024 58.137 56.100 0.021 0.000 0.967 69 R CB -0.173 30.135 30.300 0.014 0.000 0.861 69 R HN 0.734 nan 8.270 nan 0.000 0.442 70 E N 0.087 120.342 120.200 0.091 0.000 2.265 70 E HA -0.184 4.181 4.350 0.025 0.000 0.196 70 E C 0.735 177.394 176.600 0.099 0.000 0.996 70 E CA 1.016 57.480 56.400 0.108 0.000 0.832 70 E CB -0.157 29.587 29.700 0.073 0.000 0.756 70 E HN 0.366 nan 8.360 nan 0.000 0.491 71 E N 0.548 120.796 120.200 0.081 0.000 2.478 71 E HA 0.215 4.580 4.350 0.025 0.000 0.194 71 E C 0.691 177.360 176.600 0.115 0.000 1.045 71 E CA 0.064 56.516 56.400 0.086 0.000 0.868 71 E CB 0.161 29.898 29.700 0.061 0.000 0.885 71 E HN 0.299 nan 8.360 nan 0.000 0.505 72 L N 0.223 121.509 121.223 0.106 0.000 2.343 72 L HA 0.375 4.730 4.340 0.025 0.000 0.275 72 L C -0.546 176.420 176.870 0.159 0.000 1.056 72 L CA -0.792 54.122 54.840 0.123 0.000 0.804 72 L CB 0.942 43.033 42.059 0.053 0.000 1.203 72 L HN -0.097 nan 8.230 nan 0.000 0.440 73 F N 4.090 124.078 119.950 0.064 0.000 2.532 73 F HA 0.458 5.000 4.527 0.024 0.000 0.365 73 F C -0.604 175.225 175.800 0.049 0.000 1.112 73 F CA -0.655 57.361 58.000 0.026 0.000 1.082 73 F CB 0.663 39.642 39.000 -0.036 0.000 1.319 73 F HN 0.070 nan 8.300 nan 0.000 0.457 74 I N 6.590 127.090 120.570 -0.117 0.000 2.336 74 I HA 0.396 4.581 4.170 0.025 0.000 0.292 74 I C -0.420 175.668 176.117 -0.048 0.000 0.991 74 I CA -0.933 60.362 61.300 -0.007 0.000 1.227 74 I CB 1.234 39.187 38.000 -0.078 0.000 1.366 74 I HN 0.112 nan 8.210 nan 0.000 0.466 75 V N 5.339 125.331 119.914 0.131 0.000 2.459 75 V HA 0.640 4.775 4.120 0.025 0.000 0.295 75 V C 0.203 176.377 176.094 0.133 0.000 1.029 75 V CA -0.296 62.092 62.300 0.148 0.000 0.874 75 V CB 1.813 33.804 31.823 0.279 0.000 0.985 75 V HN 0.913 nan 8.190 nan 0.000 0.438 76 S N 3.703 119.496 115.700 0.155 0.000 2.806 76 S HA 0.783 5.268 4.470 0.025 0.000 0.306 76 S C -1.404 173.326 174.600 0.217 0.000 1.167 76 S CA -0.807 57.495 58.200 0.170 0.000 0.847 76 S CB 2.057 65.350 63.200 0.155 0.000 1.216 76 S HN 0.724 nan 8.310 nan 0.000 0.532 77 K N 0.727 121.197 120.400 0.117 0.000 2.502 77 K HA 0.471 4.806 4.320 0.025 0.000 0.257 77 K C -1.788 174.747 176.600 -0.109 0.000 0.938 77 K CA -0.785 55.392 56.287 -0.183 0.000 0.819 77 K CB 1.915 34.215 32.500 -0.333 0.000 1.333 77 K HN 0.419 nan 8.250 nan 0.000 0.434 78 L N 2.983 123.978 121.223 -0.380 0.000 2.278 78 L HA 0.283 4.638 4.340 0.025 0.000 0.287 78 L C -0.346 176.640 176.870 0.195 0.000 1.072 78 L CA -0.099 54.668 54.840 -0.121 0.000 0.819 78 L CB 0.324 42.185 42.059 -0.329 0.000 1.176 78 L HN 0.632 nan 8.230 nan 0.000 0.435 79 W N 5.671 127.081 121.300 0.184 0.000 2.129 79 W HA 0.093 4.774 4.660 0.036 0.000 0.349 79 W C 0.772 177.321 176.519 0.050 0.000 1.279 79 W CA -0.860 56.548 57.345 0.104 0.000 1.306 79 W CB 1.345 30.829 29.460 0.040 0.000 1.140 79 W HN 0.645 nan 8.180 nan 0.000 0.613 80 C N 1.227 119.443 119.300 -1.806 0.000 2.419 80 C HA -0.188 4.287 4.460 0.025 0.000 0.281 80 C C 2.465 176.805 174.990 -1.083 0.000 1.336 80 C CA 1.789 59.749 59.018 -1.763 0.000 1.770 80 C CB -1.767 24.125 27.740 -3.081 0.000 1.929 80 C HN 0.727 nan 8.230 nan 0.000 0.509 81 T N -3.445 110.717 114.554 -0.653 0.000 3.194 81 T HA 0.019 4.384 4.350 0.025 0.000 0.251 81 T C 0.504 174.939 174.700 -0.441 0.000 1.132 81 T CA 0.699 62.594 62.100 -0.342 0.000 1.028 81 T CB -0.514 68.275 68.868 -0.132 0.000 0.976 81 T HN 0.598 nan 8.240 nan 0.000 0.535 82 Y N -0.196 120.129 120.300 0.041 0.000 2.706 82 Y HA 0.423 4.987 4.550 0.023 0.000 0.255 82 Y C 1.758 177.746 175.900 0.146 0.000 1.163 82 Y CA -1.579 56.583 58.100 0.104 0.000 1.174 82 Y CB -0.384 38.142 38.460 0.110 0.000 1.200 82 Y HN 0.404 nan 8.280 nan 0.000 0.544 83 H N -0.265 118.812 119.070 0.013 0.000 2.353 83 H HA -0.068 4.495 4.556 0.012 0.000 0.300 83 H C 0.297 175.649 175.328 0.040 0.000 1.090 83 H CA 0.542 56.594 56.048 0.007 0.000 1.327 83 H CB 0.314 30.050 29.762 -0.042 0.000 1.383 83 H HN 0.147 nan 8.280 nan 0.000 0.508 84 E N 2.314 122.612 120.200 0.164 0.000 3.434 84 E HA -0.167 4.198 4.350 0.025 0.000 0.248 84 E C 1.215 177.874 176.600 0.097 0.000 0.895 84 E CA 0.466 56.932 56.400 0.110 0.000 0.953 84 E CB 0.169 29.930 29.700 0.102 0.000 0.893 84 E HN 0.590 nan 8.360 nan 0.000 0.570 85 K N 2.618 123.060 120.400 0.069 0.000 2.173 85 K HA -0.194 4.141 4.320 0.025 0.000 0.207 85 K C 1.566 178.193 176.600 0.046 0.000 1.046 85 K CA 2.008 58.322 56.287 0.045 0.000 0.929 85 K CB -0.303 32.217 32.500 0.033 0.000 0.720 85 K HN 0.399 nan 8.250 nan 0.000 0.453 86 G N -0.048 108.785 108.800 0.056 0.000 2.838 86 G HA2 0.091 4.066 3.960 0.025 0.000 0.210 86 G HA3 0.091 4.066 3.960 0.025 0.000 0.210 86 G C 1.257 176.199 174.900 0.070 0.000 1.153 86 G CA 0.107 45.237 45.100 0.051 0.000 0.778 86 G HN 0.243 nan 8.290 nan 0.000 0.539 87 L N 0.270 121.557 121.223 0.107 0.000 2.513 87 L HA 0.129 4.484 4.340 0.025 0.000 0.222 87 L C 2.564 179.507 176.870 0.122 0.000 1.096 87 L CA -0.127 54.810 54.840 0.161 0.000 0.857 87 L CB 0.089 42.328 42.059 0.300 0.000 1.026 87 L HN -0.005 nan 8.230 nan 0.000 0.469 88 V N 0.629 120.597 119.914 0.089 0.000 2.295 88 V HA -0.314 3.821 4.120 0.025 0.000 0.246 88 V C 2.604 178.711 176.094 0.023 0.000 1.049 88 V CA 1.973 64.311 62.300 0.063 0.000 1.024 88 V CB -0.422 31.425 31.823 0.040 0.000 0.648 88 V HN 0.427 nan 8.190 nan 0.000 0.447 89 K N 0.058 120.460 120.400 0.003 0.000 2.057 89 K HA -0.129 4.206 4.320 0.025 0.000 0.207 89 K C 2.162 178.726 176.600 -0.060 0.000 1.049 89 K CA 1.518 57.787 56.287 -0.030 0.000 0.931 89 K CB -0.580 31.903 32.500 -0.028 0.000 0.714 89 K HN 0.499 nan 8.250 nan 0.000 0.440 90 G N 0.288 109.059 108.800 -0.049 0.000 2.422 90 G HA2 -0.246 3.729 3.960 0.025 0.000 0.218 90 G HA3 -0.246 3.729 3.960 0.025 0.000 0.218 90 G C 1.525 176.323 174.900 -0.171 0.000 1.146 90 G CA 0.874 45.928 45.100 -0.077 0.000 0.769 90 G HN 0.425 nan 8.290 nan 0.000 0.547 91 A N -0.043 122.625 122.820 -0.254 0.000 1.902 91 A HA -0.119 4.216 4.320 0.025 0.000 0.217 91 A C 2.591 180.018 177.584 -0.262 0.000 1.181 91 A CA 1.806 53.556 52.037 -0.479 0.000 0.623 91 A CB -1.235 17.369 19.000 -0.660 0.000 0.818 91 A HN 0.500 nan 8.150 nan 0.000 0.443 92 C N -1.131 118.077 119.300 -0.154 0.000 2.432 92 C HA -0.122 4.353 4.460 0.025 0.000 0.277 92 C C 2.818 177.645 174.990 -0.272 0.000 1.249 92 C CA 1.843 60.675 59.018 -0.311 0.000 1.725 92 C CB -1.022 26.512 27.740 -0.344 0.000 2.028 92 C HN 0.701 nan 8.230 nan 0.000 0.477 93 Q N 1.210 120.898 119.800 -0.186 0.000 2.170 93 Q HA -0.167 4.188 4.340 0.025 0.000 0.203 93 Q C 2.120 178.045 176.000 -0.125 0.000 0.976 93 Q CA 2.146 57.863 55.803 -0.142 0.000 0.858 93 Q CB -0.380 28.298 28.738 -0.099 0.000 0.907 93 Q HN 0.665 nan 8.270 nan 0.000 0.433 94 K N -0.734 119.582 120.400 -0.141 0.000 2.057 94 K HA -0.060 4.275 4.320 0.025 0.000 0.207 94 K C 1.927 178.479 176.600 -0.079 0.000 1.049 94 K CA 2.120 58.343 56.287 -0.107 0.000 0.931 94 K CB -0.887 31.520 32.500 -0.155 0.000 0.714 94 K HN 0.236 nan 8.250 nan 0.000 0.440 95 T N 1.360 115.844 114.554 -0.117 0.000 2.746 95 T HA -0.073 4.292 4.350 0.025 0.000 0.267 95 T C 1.691 176.337 174.700 -0.089 0.000 1.039 95 T CA 1.569 63.630 62.100 -0.065 0.000 1.142 95 T CB -0.223 68.598 68.868 -0.077 0.000 0.866 95 T HN 0.138 nan 8.240 nan 0.000 0.444 96 L N 0.655 121.792 121.223 -0.143 0.000 2.042 96 L HA -0.131 4.224 4.340 0.025 0.000 0.210 96 L C 2.869 179.687 176.870 -0.087 0.000 1.076 96 L CA 1.111 55.870 54.840 -0.134 0.000 0.749 96 L CB -0.569 41.400 42.059 -0.150 0.000 0.893 96 L HN 0.233 nan 8.230 nan 0.000 0.432 97 S N -0.450 115.210 115.700 -0.067 0.000 2.368 97 S HA -0.184 4.301 4.470 0.025 0.000 0.225 97 S C 1.544 176.131 174.600 -0.021 0.000 1.030 97 S CA 1.400 59.576 58.200 -0.040 0.000 0.999 97 S CB -0.286 62.896 63.200 -0.030 0.000 0.844 97 S HN 0.435 nan 8.310 nan 0.000 0.459 98 D N 1.474 121.871 120.400 -0.006 0.000 2.117 98 D HA -0.011 4.644 4.640 0.025 0.000 0.197 98 D C 1.703 178.005 176.300 0.005 0.000 0.987 98 D CA 0.813 54.825 54.000 0.019 0.000 0.829 98 D CB -0.312 40.523 40.800 0.058 0.000 0.961 98 D HN 0.309 nan 8.370 nan 0.000 0.460 99 L N -0.183 121.031 121.223 -0.016 0.000 2.478 99 L HA 0.017 4.372 4.340 0.025 0.000 0.223 99 L C 0.345 177.187 176.870 -0.047 0.000 1.140 99 L CA 0.200 55.023 54.840 -0.029 0.000 0.842 99 L CB -0.254 41.776 42.059 -0.048 0.000 0.953 99 L HN -0.032 nan 8.230 nan 0.000 0.452 100 K N 0.580 120.950 120.400 -0.048 0.000 3.150 100 K HA -0.173 4.162 4.320 0.025 0.000 0.267 100 K C -0.632 175.922 176.600 -0.077 0.000 1.028 100 K CA 0.414 56.670 56.287 -0.051 0.000 0.753 100 K CB -1.636 30.843 32.500 -0.034 0.000 1.288 100 K HN 0.247 nan 8.250 nan 0.000 0.473 101 L N -0.324 120.833 121.223 -0.110 0.000 2.334 101 L HA 0.307 4.662 4.340 0.025 0.000 0.270 101 L C 1.116 177.902 176.870 -0.140 0.000 1.018 101 L CA -0.877 53.862 54.840 -0.167 0.000 0.811 101 L CB 1.220 43.132 42.059 -0.246 0.000 1.271 101 L HN 0.051 nan 8.230 nan 0.000 0.443 102 D N -0.228 120.086 120.400 -0.143 0.000 2.366 102 D HA 0.061 4.715 4.640 0.025 0.000 0.205 102 D C -0.582 175.732 176.300 0.023 0.000 1.022 102 D CA 0.955 54.932 54.000 -0.038 0.000 0.868 102 D CB 0.540 41.362 40.800 0.036 0.000 0.953 102 D HN 0.432 nan 8.370 nan 0.000 0.514 103 Y N -1.522 118.706 120.300 -0.120 0.000 2.609 103 Y HA 0.536 5.101 4.550 0.024 0.000 0.336 103 Y C -1.564 174.230 175.900 -0.175 0.000 1.129 103 Y CA -1.378 56.631 58.100 -0.152 0.000 1.040 103 Y CB 0.702 39.076 38.460 -0.143 0.000 1.310 103 Y HN -0.362 nan 8.280 nan 0.000 0.460 104 L N 2.782 123.943 121.223 -0.103 0.000 2.343 104 L HA 0.362 4.717 4.340 0.025 0.000 0.275 104 L C 0.408 177.234 176.870 -0.073 0.000 1.056 104 L CA -0.633 54.099 54.840 -0.180 0.000 0.804 104 L CB 1.326 43.262 42.059 -0.205 0.000 1.203 104 L HN 0.834 nan 8.230 nan 0.000 0.440 105 D N 1.370 121.604 120.400 -0.277 0.000 2.183 105 D HA 0.002 4.657 4.640 0.025 0.000 0.203 105 D C -0.024 176.017 176.300 -0.432 0.000 0.969 105 D CA 1.404 55.092 54.000 -0.520 0.000 0.842 105 D CB 0.600 40.552 40.800 -1.412 0.000 0.957 105 D HN 0.091 nan 8.370 nan 0.000 0.484 106 L N -0.237 120.838 121.223 -0.247 0.000 2.526 106 L HA 0.323 4.678 4.340 0.025 0.000 0.263 106 L C -2.095 174.839 176.870 0.108 0.000 0.943 106 L CA -0.862 53.972 54.840 -0.010 0.000 0.859 106 L CB 2.197 44.344 42.059 0.147 0.000 1.313 106 L HN -0.252 nan 8.230 nan 0.000 0.406 107 Y N 4.968 125.234 120.300 -0.058 0.000 2.350 107 Y HA 0.746 5.311 4.550 0.025 0.000 0.338 107 Y C -1.376 174.501 175.900 -0.038 0.000 0.961 107 Y CA -1.216 56.847 58.100 -0.061 0.000 1.100 107 Y CB 1.626 40.031 38.460 -0.092 0.000 1.179 107 Y HN 0.563 nan 8.280 nan 0.000 0.454 108 L N 6.398 127.492 121.223 -0.214 0.000 2.346 108 L HA 0.539 4.894 4.340 0.025 0.000 0.274 108 L C -0.388 176.283 176.870 -0.332 0.000 1.007 108 L CA -1.074 53.642 54.840 -0.206 0.000 0.818 108 L CB 2.126 44.100 42.059 -0.141 0.000 1.284 108 L HN 0.498 nan 8.230 nan 0.000 0.424 109 I N 1.800 122.258 120.570 -0.187 0.000 2.505 109 I HA -0.060 4.125 4.170 0.025 0.000 0.287 109 I C 1.296 177.426 176.117 0.020 0.000 1.104 109 I CA 0.187 61.426 61.300 -0.102 0.000 1.387 109 I CB 0.470 38.476 38.000 0.011 0.000 1.404 109 I HN 0.719 nan 8.210 nan 0.000 0.528 110 H N 5.687 124.722 119.070 -0.058 0.000 2.387 110 H HA -0.057 4.513 4.556 0.024 0.000 0.299 110 H C -0.345 174.811 175.328 -0.286 0.000 1.090 110 H CA 1.190 57.185 56.048 -0.089 0.000 1.332 110 H CB 0.431 30.257 29.762 0.107 0.000 1.386 110 H HN 0.544 nan 8.280 nan 0.000 0.516 111 W N -1.590 119.759 121.300 0.081 0.000 3.083 111 W HA 0.257 4.929 4.660 0.020 0.000 0.333 111 W C -1.864 174.630 176.519 -0.042 0.000 1.217 111 W CA -2.002 55.312 57.345 -0.052 0.000 1.170 111 W CB 1.203 30.434 29.460 -0.381 0.000 1.437 111 W HN -0.195 nan 8.180 nan 0.000 0.557 112 P HA -0.034 nan 4.420 nan 0.000 0.233 112 P C 0.478 177.657 177.300 -0.201 0.000 1.167 112 P CA 0.899 63.728 63.100 -0.453 0.000 0.770 112 P CB 0.024 31.064 31.700 -1.100 0.000 0.837 113 T N -1.631 112.727 114.554 -0.327 0.000 2.729 113 T HA 0.558 4.923 4.350 0.025 0.000 0.296 113 T C 0.674 174.887 174.700 -0.811 0.000 0.928 113 T CA -0.722 60.984 62.100 -0.657 0.000 1.045 113 T CB 1.171 69.499 68.868 -0.900 0.000 0.902 113 T HN -0.003 nan 8.240 nan 0.000 0.500 114 G N 2.879 111.383 108.800 -0.494 0.000 2.395 114 G HA2 0.565 4.540 3.960 0.025 0.000 0.283 114 G HA3 0.565 4.540 3.960 0.025 0.000 0.283 114 G C -0.935 173.941 174.900 -0.039 0.000 1.178 114 G CA -0.604 44.097 45.100 -0.665 0.000 0.837 114 G HN 0.587 nan 8.290 nan 0.000 0.518 115 F N -0.052 119.684 119.950 -0.357 0.000 2.556 115 F HA 0.501 5.039 4.527 0.017 0.000 0.327 115 F C 0.682 176.395 175.800 -0.145 0.000 1.059 115 F CA -2.165 55.713 58.000 -0.203 0.000 0.953 115 F CB 1.812 40.654 39.000 -0.263 0.000 1.227 115 F HN 0.357 nan 8.300 nan 0.000 0.478 116 K N 2.911 123.380 120.400 0.114 0.000 2.491 116 K HA 0.088 4.423 4.320 0.025 0.000 0.279 116 K C -2.519 174.100 176.600 0.032 0.000 1.026 116 K CA -1.012 55.302 56.287 0.045 0.000 1.070 116 K CB 0.227 32.741 32.500 0.023 0.000 0.887 116 K HN 0.171 nan 8.250 nan 0.000 0.481 117 P HA 0.140 nan 4.420 nan 0.000 0.269 117 P C -0.359 176.938 177.300 -0.005 0.000 1.209 117 P CA -0.039 63.037 63.100 -0.039 0.000 0.776 117 P CB 1.121 32.807 31.700 -0.023 0.000 0.876 118 G N 0.939 109.733 108.800 -0.010 0.000 2.356 118 G HA2 -0.012 3.963 3.960 0.025 0.000 0.288 118 G HA3 -0.012 3.963 3.960 0.025 0.000 0.288 118 G C 0.028 174.952 174.900 0.041 0.000 1.302 118 G CA -0.639 44.476 45.100 0.025 0.000 0.887 118 G HN 0.282 nan 8.290 nan 0.000 0.521 119 K N -0.036 120.382 120.400 0.031 0.000 2.155 119 K HA 0.057 4.392 4.320 0.025 0.000 0.203 119 K C 0.733 177.289 176.600 -0.073 0.000 1.052 119 K CA 0.848 57.136 56.287 0.001 0.000 0.948 119 K CB 0.073 32.564 32.500 -0.015 0.000 0.728 119 K HN 0.466 nan 8.250 nan 0.000 0.448 120 E N 0.444 120.638 120.200 -0.010 0.000 2.259 120 E HA 0.016 4.381 4.350 0.025 0.000 0.281 120 E C 0.087 176.810 176.600 0.206 0.000 1.037 120 E CA -0.441 55.968 56.400 0.014 0.000 0.854 120 E CB 0.515 30.255 29.700 0.066 0.000 1.051 120 E HN 0.031 nan 8.360 nan 0.000 0.409 121 F N 1.587 121.660 119.950 0.206 0.000 2.293 121 F HA -0.008 4.532 4.527 0.022 0.000 0.300 121 F C 0.710 176.719 175.800 0.347 0.000 1.086 121 F CA 0.586 58.750 58.000 0.273 0.000 1.375 121 F CB -0.012 38.996 39.000 0.015 0.000 1.045 121 F HN 0.354 nan 8.300 nan 0.000 0.516 122 F N 1.711 121.918 119.950 0.429 0.000 2.564 122 F HA 0.346 4.891 4.527 0.031 0.000 0.368 122 F C -2.405 173.413 175.800 0.030 0.000 1.127 122 F CA -2.943 55.176 58.000 0.198 0.000 1.170 122 F CB 0.614 39.693 39.000 0.131 0.000 1.397 122 F HN -0.290 nan 8.300 nan 0.000 0.493 123 P HA 0.200 nan 4.420 nan 0.000 0.276 123 P C -0.796 176.479 177.300 -0.043 0.000 1.253 123 P CA 0.140 63.256 63.100 0.028 0.000 0.766 123 P CB 1.273 32.985 31.700 0.019 0.000 0.845 124 L N 3.156 124.370 121.223 -0.015 0.000 2.334 124 L HA 0.405 4.760 4.340 0.025 0.000 0.276 124 L C 0.945 177.796 176.870 -0.032 0.000 1.014 124 L CA -1.128 53.690 54.840 -0.037 0.000 0.815 124 L CB 1.207 43.254 42.059 -0.021 0.000 1.268 124 L HN 0.324 nan 8.230 nan 0.000 0.428 125 D N 0.170 120.545 120.400 -0.042 0.000 2.384 125 D HA -0.003 4.652 4.640 0.025 0.000 0.244 125 D C 0.606 176.889 176.300 -0.027 0.000 1.251 125 D CA -0.327 53.653 54.000 -0.034 0.000 0.961 125 D CB 0.667 41.443 40.800 -0.041 0.000 1.116 125 D HN 0.558 nan 8.370 nan 0.000 0.484 126 E N -0.959 119.228 120.200 -0.023 0.000 2.265 126 E HA -0.086 4.279 4.350 0.025 0.000 0.196 126 E C 1.118 177.705 176.600 -0.021 0.000 0.996 126 E CA 0.959 57.347 56.400 -0.018 0.000 0.832 126 E CB 0.020 29.711 29.700 -0.015 0.000 0.756 126 E HN 0.369 nan 8.360 nan 0.000 0.491 127 S N -1.422 114.263 115.700 -0.026 0.000 2.540 127 S HA 0.244 4.729 4.470 0.025 0.000 0.218 127 S C 1.153 175.734 174.600 -0.033 0.000 0.977 127 S CA 0.303 58.486 58.200 -0.027 0.000 0.918 127 S CB 1.387 64.569 63.200 -0.029 0.000 0.806 127 S HN 0.459 nan 8.310 nan 0.000 0.496 128 G N 1.883 110.661 108.800 -0.037 0.000 2.905 128 G HA2 -0.166 3.809 3.960 0.025 0.000 0.196 128 G HA3 -0.166 3.809 3.960 0.025 0.000 0.196 128 G C -0.111 174.756 174.900 -0.055 0.000 1.044 128 G CA -0.703 44.372 45.100 -0.042 0.000 0.778 128 G HN 0.389 nan 8.290 nan 0.000 0.474 129 N N 1.121 119.783 118.700 -0.064 0.000 2.513 129 N HA 0.385 5.140 4.740 0.025 0.000 0.268 129 N C 0.659 176.107 175.510 -0.104 0.000 1.180 129 N CA 0.049 53.050 53.050 -0.082 0.000 0.948 129 N CB 1.331 39.770 38.487 -0.080 0.000 1.083 129 N HN 0.106 nan 8.380 nan 0.000 0.455 130 V N 2.799 122.626 119.914 -0.145 0.000 2.872 130 V HA -0.025 4.110 4.120 0.025 0.000 0.307 130 V C 0.481 176.448 176.094 -0.213 0.000 1.072 130 V CA -0.147 62.008 62.300 -0.243 0.000 1.148 130 V CB 1.175 32.700 31.823 -0.496 0.000 0.954 130 V HN 0.305 nan 8.190 nan 0.000 0.490 131 V N 7.405 127.207 119.914 -0.187 0.000 2.385 131 V HA 0.249 4.384 4.120 0.025 0.000 0.269 131 V C -2.041 174.003 176.094 -0.082 0.000 1.043 131 V CA -1.433 60.800 62.300 -0.113 0.000 0.906 131 V CB 1.007 32.789 31.823 -0.067 0.000 0.995 131 V HN 0.794 nan 8.190 nan 0.000 0.467 132 P HA 0.272 nan 4.420 nan 0.000 0.276 132 P C -0.324 176.978 177.300 0.004 0.000 1.252 132 P CA -0.295 62.782 63.100 -0.037 0.000 0.802 132 P CB 0.695 32.187 31.700 -0.346 0.000 1.035 133 S N -0.926 114.809 115.700 0.058 0.000 2.687 133 S HA 0.330 4.815 4.470 0.025 0.000 0.283 133 S C 0.314 174.922 174.600 0.014 0.000 1.170 133 S CA -0.347 57.871 58.200 0.029 0.000 1.008 133 S CB 0.852 64.072 63.200 0.033 0.000 1.026 133 S HN 0.462 nan 8.310 nan 0.000 0.541 134 D N 0.243 120.651 120.400 0.015 0.000 2.388 134 D HA 0.109 4.764 4.640 0.025 0.000 0.221 134 D C 0.334 176.655 176.300 0.035 0.000 1.133 134 D CA -0.162 53.843 54.000 0.009 0.000 0.831 134 D CB 0.121 40.920 40.800 -0.001 0.000 0.962 134 D HN 0.515 nan 8.370 nan 0.000 0.502 135 T N -0.218 114.372 114.554 0.060 0.000 2.907 135 T HA 0.306 4.671 4.350 0.025 0.000 0.298 135 T C 0.010 174.770 174.700 0.100 0.000 1.017 135 T CA -0.606 61.548 62.100 0.089 0.000 1.118 135 T CB 0.416 69.363 68.868 0.131 0.000 0.948 135 T HN 0.444 nan 8.240 nan 0.000 0.531 136 N N 3.251 122.005 118.700 0.091 0.000 2.525 136 N HA 0.370 5.125 4.740 0.025 0.000 0.288 136 N C 0.894 176.469 175.510 0.108 0.000 1.242 136 N CA -0.885 52.218 53.050 0.087 0.000 0.905 136 N CB 0.600 39.121 38.487 0.056 0.000 1.258 136 N HN 0.465 nan 8.380 nan 0.000 0.551 137 I N -0.206 120.423 120.570 0.097 0.000 2.394 137 I HA -0.094 4.091 4.170 0.025 0.000 0.251 137 I C 1.491 177.712 176.117 0.173 0.000 1.136 137 I CA 0.881 62.264 61.300 0.139 0.000 1.425 137 I CB -0.052 38.017 38.000 0.115 0.000 1.079 137 I HN 0.529 nan 8.210 nan 0.000 0.425 138 L N -0.346 120.957 121.223 0.133 0.000 2.093 138 L HA -0.190 4.165 4.340 0.025 0.000 0.208 138 L C 1.980 178.951 176.870 0.169 0.000 1.085 138 L CA 1.039 55.972 54.840 0.156 0.000 0.755 138 L CB -0.766 41.351 42.059 0.096 0.000 0.904 138 L HN 0.222 nan 8.230 nan 0.000 0.435 139 D N -0.394 120.074 120.400 0.114 0.000 2.149 139 D HA -0.120 4.535 4.640 0.025 0.000 0.201 139 D C 2.179 178.525 176.300 0.077 0.000 0.972 139 D CA 1.445 55.496 54.000 0.086 0.000 0.835 139 D CB -0.044 40.795 40.800 0.065 0.000 0.966 139 D HN 0.219 nan 8.370 nan 0.000 0.476 140 T N 0.321 114.922 114.554 0.079 0.000 2.788 140 T HA -0.170 4.195 4.350 0.025 0.000 0.268 140 T C 1.670 176.398 174.700 0.046 0.000 1.044 140 T CA 0.680 62.791 62.100 0.017 0.000 1.139 140 T CB -0.271 68.539 68.868 -0.096 0.000 0.867 140 T HN 0.372 nan 8.240 nan 0.000 0.454 141 W N 1.896 123.178 121.300 -0.031 0.000 2.355 141 W HA -0.161 4.508 4.660 0.014 0.000 0.309 141 W C 2.582 179.102 176.519 0.002 0.000 1.206 141 W CA 1.212 58.546 57.345 -0.019 0.000 1.284 141 W CB -0.418 29.043 29.460 0.001 0.000 1.145 141 W HN 0.307 nan 8.180 nan 0.000 0.502 142 A N 0.871 123.709 122.820 0.030 0.000 1.940 142 A HA -0.145 4.190 4.320 0.025 0.000 0.219 142 A C 2.108 179.622 177.584 -0.118 0.000 1.176 142 A CA 2.687 54.691 52.037 -0.054 0.000 0.631 142 A CB -1.287 17.727 19.000 0.024 0.000 0.814 142 A HN 0.328 nan 8.150 nan 0.000 0.446 143 A N -0.915 121.850 122.820 -0.091 0.000 1.930 143 A HA -0.087 4.248 4.320 0.025 0.000 0.217 143 A C 2.160 179.655 177.584 -0.148 0.000 1.175 143 A CA 1.804 53.790 52.037 -0.086 0.000 0.627 143 A CB -0.444 18.531 19.000 -0.041 0.000 0.815 143 A HN 0.456 nan 8.150 nan 0.000 0.443 144 M N -0.409 119.026 119.600 -0.275 0.000 2.175 144 M HA -0.114 4.381 4.480 0.025 0.000 0.264 144 M C 1.814 177.888 176.300 -0.378 0.000 1.063 144 M CA 1.313 56.398 55.300 -0.358 0.000 1.119 144 M CB -1.390 30.842 32.600 -0.614 0.000 1.377 144 M HN 0.528 nan 8.290 nan 0.000 0.415 145 E N 0.499 120.431 120.200 -0.446 0.000 2.118 145 E HA -0.201 4.164 4.350 0.025 0.000 0.195 145 E C 1.868 178.450 176.600 -0.031 0.000 0.992 145 E CA 1.136 57.439 56.400 -0.162 0.000 0.804 145 E CB -0.141 29.490 29.700 -0.116 0.000 0.741 145 E HN 0.602 nan 8.360 nan 0.000 0.458 146 E N 0.643 120.800 120.200 -0.072 0.000 2.153 146 E HA -0.176 4.189 4.350 0.025 0.000 0.194 146 E C 2.162 178.734 176.600 -0.047 0.000 0.988 146 E CA 0.687 57.066 56.400 -0.036 0.000 0.811 146 E CB -0.097 29.579 29.700 -0.040 0.000 0.746 146 E HN 0.287 nan 8.360 nan 0.000 0.466 147 L N 0.499 121.676 121.223 -0.078 0.000 2.083 147 L HA -0.173 4.182 4.340 0.025 0.000 0.209 147 L C 2.457 179.265 176.870 -0.104 0.000 1.083 147 L CA 0.657 55.446 54.840 -0.085 0.000 0.752 147 L CB -0.493 41.520 42.059 -0.077 0.000 0.899 147 L HN 0.045 nan 8.230 nan 0.000 0.433 148 V N -0.264 119.571 119.914 -0.133 0.000 2.295 148 V HA -0.282 3.853 4.120 0.025 0.000 0.246 148 V C 1.904 177.923 176.094 -0.125 0.000 1.049 148 V CA 1.907 64.088 62.300 -0.198 0.000 1.024 148 V CB -0.503 31.071 31.823 -0.415 0.000 0.648 148 V HN 0.434 nan 8.190 nan 0.000 0.447 149 D N -0.315 120.066 120.400 -0.031 0.000 2.348 149 D HA -0.089 4.566 4.640 0.025 0.000 0.216 149 D C 1.888 178.174 176.300 -0.024 0.000 0.970 149 D CA 0.709 54.714 54.000 0.008 0.000 0.889 149 D CB 0.000 40.840 40.800 0.066 0.000 0.912 149 D HN 0.596 nan 8.370 nan 0.000 0.524 150 E N -0.704 119.469 120.200 -0.044 0.000 2.474 150 E HA 0.226 4.591 4.350 0.025 0.000 0.195 150 E C 1.195 177.759 176.600 -0.061 0.000 1.039 150 E CA 0.200 56.572 56.400 -0.047 0.000 0.881 150 E CB 0.729 30.401 29.700 -0.047 0.000 0.970 150 E HN 0.179 nan 8.360 nan 0.000 0.486 151 G N 1.315 110.067 108.800 -0.081 0.000 2.159 151 G HA2 -0.305 3.670 3.960 0.025 0.000 0.256 151 G HA3 -0.305 3.670 3.960 0.025 0.000 0.256 151 G C 0.868 175.720 174.900 -0.078 0.000 0.977 151 G CA 0.359 45.402 45.100 -0.094 0.000 0.652 151 G HN 0.268 nan 8.290 nan 0.000 0.531 152 L N -0.339 120.835 121.223 -0.082 0.000 2.270 152 L HA 0.319 4.674 4.340 0.025 0.000 0.210 152 L C 1.376 178.196 176.870 -0.083 0.000 1.104 152 L CA 1.281 56.072 54.840 -0.082 0.000 0.804 152 L CB -0.039 41.946 42.059 -0.123 0.000 0.937 152 L HN 0.545 nan 8.230 nan 0.000 0.450 153 V N -4.897 114.956 119.914 -0.101 0.000 2.971 153 V HA 0.342 4.477 4.120 0.025 0.000 0.309 153 V C 0.276 176.295 176.094 -0.125 0.000 1.130 153 V CA -0.962 61.280 62.300 -0.097 0.000 0.964 153 V CB 2.219 33.976 31.823 -0.110 0.000 1.029 153 V HN -0.000 nan 8.190 nan 0.000 0.427 154 K N 1.965 122.297 120.400 -0.114 0.000 2.262 154 K HA 0.572 4.907 4.320 0.025 0.000 0.200 154 K C 0.573 177.082 176.600 -0.152 0.000 1.049 154 K CA 1.234 57.422 56.287 -0.165 0.000 0.979 154 K CB 0.897 33.292 32.500 -0.175 0.000 0.773 154 K HN 1.038 nan 8.250 nan 0.000 0.474 155 A N 1.406 124.163 122.820 -0.106 0.000 2.572 155 A HA 0.639 4.974 4.320 0.025 0.000 0.295 155 A C -1.003 176.566 177.584 -0.025 0.000 1.072 155 A CA -0.914 51.088 52.037 -0.058 0.000 0.691 155 A CB 1.208 20.228 19.000 0.035 0.000 1.291 155 A HN 0.210 nan 8.150 nan 0.000 0.404 156 I N -1.091 119.479 120.570 -0.000 0.000 2.785 156 I HA 0.998 5.183 4.170 0.025 0.000 0.302 156 I C 0.157 176.404 176.117 0.217 0.000 1.069 156 I CA -0.789 60.527 61.300 0.026 0.000 1.045 156 I CB 2.281 40.141 38.000 -0.233 0.000 1.236 156 I HN 0.957 nan 8.210 nan 0.000 0.429 157 G N 3.852 112.785 108.800 0.222 0.000 2.634 157 G HA2 0.707 4.682 3.960 0.025 0.000 0.309 157 G HA3 0.707 4.682 3.960 0.025 0.000 0.309 157 G C -1.324 173.605 174.900 0.049 0.000 1.299 157 G CA -0.779 44.435 45.100 0.189 0.000 0.798 157 G HN 0.991 nan 8.290 nan 0.000 0.490 158 I N -2.845 117.610 120.570 -0.192 0.000 3.174 158 I HA 0.905 5.090 4.170 0.025 0.000 0.313 158 I C -0.886 175.069 176.117 -0.270 0.000 1.155 158 I CA -1.102 59.909 61.300 -0.482 0.000 0.977 158 I CB 2.240 39.467 38.000 -1.288 0.000 1.248 158 I HN 0.665 nan 8.210 nan 0.000 0.453 159 S N 2.010 117.611 115.700 -0.164 0.000 2.543 159 S HA 0.420 4.905 4.470 0.025 0.000 0.271 159 S C -0.370 174.267 174.600 0.062 0.000 1.148 159 S CA -0.486 57.694 58.200 -0.034 0.000 0.914 159 S CB 0.908 64.043 63.200 -0.110 0.000 1.096 159 S HN 0.935 nan 8.310 nan 0.000 0.471 160 N N 1.262 119.990 118.700 0.046 0.000 2.741 160 N HA -0.161 4.594 4.740 0.025 0.000 0.250 160 N C -0.928 174.667 175.510 0.142 0.000 1.115 160 N CA 0.984 54.040 53.050 0.009 0.000 0.724 160 N CB -1.703 36.418 38.487 -0.610 0.000 1.090 160 N HN 0.615 nan 8.380 nan 0.000 0.558 161 F N 1.470 121.384 119.950 -0.060 0.000 2.404 161 F HA 0.208 4.748 4.527 0.022 0.000 0.345 161 F C 1.457 177.254 175.800 -0.006 0.000 1.110 161 F CA -1.127 56.837 58.000 -0.059 0.000 1.130 161 F CB 0.768 39.727 39.000 -0.067 0.000 1.129 161 F HN 0.048 nan 8.300 nan 0.000 0.500 162 N N 1.676 120.417 118.700 0.069 0.000 2.327 162 N HA -0.023 4.732 4.740 0.025 0.000 0.257 162 N C 1.173 176.691 175.510 0.014 0.000 1.281 162 N CA -0.151 52.929 53.050 0.051 0.000 0.942 162 N CB -0.041 38.431 38.487 -0.025 0.000 1.199 162 N HN 0.718 nan 8.380 nan 0.000 0.532 163 H N -0.340 118.596 119.070 -0.225 0.000 2.265 163 H HA -0.085 4.487 4.556 0.027 0.000 0.295 163 H C 1.400 176.470 175.328 -0.429 0.000 1.084 163 H CA 1.882 57.662 56.048 -0.447 0.000 1.261 163 H CB 0.008 29.226 29.762 -0.906 0.000 1.360 163 H HN 0.466 nan 8.280 nan 0.000 0.487 164 L N 0.453 121.314 121.223 -0.603 0.000 2.201 164 L HA -0.165 4.190 4.340 0.025 0.000 0.212 164 L C 2.739 179.454 176.870 -0.259 0.000 1.105 164 L CA 0.980 55.514 54.840 -0.510 0.000 0.775 164 L CB -0.437 41.395 42.059 -0.379 0.000 0.913 164 L HN 0.441 nan 8.230 nan 0.000 0.440 165 Q N -0.450 119.254 119.800 -0.160 0.000 2.123 165 Q HA -0.122 4.233 4.340 0.025 0.000 0.199 165 Q C 2.404 178.474 176.000 0.116 0.000 0.966 165 Q CA 1.109 56.881 55.803 -0.052 0.000 0.845 165 Q CB -0.084 28.550 28.738 -0.173 0.000 0.907 165 Q HN 0.332 nan 8.270 nan 0.000 0.439 166 V N 1.358 121.351 119.914 0.132 0.000 2.287 166 V HA -0.302 3.833 4.120 0.025 0.000 0.248 166 V C 2.187 178.320 176.094 0.065 0.000 1.053 166 V CA 2.212 64.586 62.300 0.124 0.000 1.027 166 V CB -0.619 31.356 31.823 0.255 0.000 0.646 166 V HN 0.421 nan 8.190 nan 0.000 0.447 167 E N -0.451 119.761 120.200 0.021 0.000 2.085 167 E HA -0.260 4.105 4.350 0.025 0.000 0.194 167 E C 2.310 178.887 176.600 -0.039 0.000 0.994 167 E CA 1.552 57.955 56.400 0.005 0.000 0.801 167 E CB -0.084 29.511 29.700 -0.175 0.000 0.743 167 E HN 0.371 nan 8.360 nan 0.000 0.453 168 M N 0.333 119.894 119.600 -0.065 0.000 2.108 168 M HA -0.162 4.333 4.480 0.025 0.000 0.261 168 M C 2.376 178.638 176.300 -0.063 0.000 1.066 168 M CA 1.298 56.566 55.300 -0.054 0.000 1.107 168 M CB -0.766 31.806 32.600 -0.046 0.000 1.356 168 M HN 0.272 nan 8.290 nan 0.000 0.406 169 I N 0.046 120.554 120.570 -0.103 0.000 2.179 169 I HA -0.323 3.862 4.170 0.025 0.000 0.242 169 I C 2.305 178.295 176.117 -0.211 0.000 1.088 169 I CA 1.116 62.264 61.300 -0.253 0.000 1.357 169 I CB -0.342 37.341 38.000 -0.529 0.000 1.051 169 I HN 0.235 nan 8.210 nan 0.000 0.409 170 L N 0.176 121.316 121.223 -0.138 0.000 2.191 170 L HA -0.217 4.138 4.340 0.025 0.000 0.212 170 L C 1.412 178.256 176.870 -0.043 0.000 1.103 170 L CA 1.598 56.389 54.840 -0.080 0.000 0.769 170 L CB -0.658 41.386 42.059 -0.024 0.000 0.908 170 L HN 0.363 nan 8.230 nan 0.000 0.438 171 N N -0.424 118.255 118.700 -0.035 0.000 2.322 171 N HA -0.007 4.748 4.740 0.025 0.000 0.194 171 N C 0.357 175.857 175.510 -0.016 0.000 1.126 171 N CA -0.197 52.841 53.050 -0.019 0.000 0.845 171 N CB 0.330 38.808 38.487 -0.016 0.000 0.976 171 N HN 0.171 nan 8.380 nan 0.000 0.475 172 K N 2.677 123.063 120.400 -0.023 0.000 2.447 172 K HA 0.085 4.420 4.320 0.025 0.000 0.281 172 K C -2.505 174.104 176.600 0.014 0.000 1.031 172 K CA -1.359 54.930 56.287 0.003 0.000 1.019 172 K CB 0.493 33.007 32.500 0.023 0.000 0.918 172 K HN -0.164 nan 8.250 nan 0.000 0.476 173 P HA 0.014 nan 4.420 nan 0.000 0.263 173 P C 0.067 177.378 177.300 0.019 0.000 1.195 173 P CA 0.688 63.795 63.100 0.013 0.000 0.762 173 P CB 0.744 32.451 31.700 0.012 0.000 0.799 174 G N 2.212 111.017 108.800 0.008 0.000 2.143 174 G HA2 -0.281 3.694 3.960 0.025 0.000 0.248 174 G HA3 -0.281 3.694 3.960 0.025 0.000 0.248 174 G C 0.028 174.931 174.900 0.005 0.000 0.991 174 G CA -0.318 44.783 45.100 0.001 0.000 0.689 174 G HN 0.603 nan 8.290 nan 0.000 0.522 175 L N 0.233 121.471 121.223 0.025 0.000 2.640 175 L HA 0.343 4.698 4.340 0.025 0.000 0.280 175 L C 1.499 178.362 176.870 -0.011 0.000 1.229 175 L CA 1.881 56.755 54.840 0.057 0.000 0.919 175 L CB 0.527 42.615 42.059 0.048 0.000 1.168 175 L HN 0.307 nan 8.230 nan 0.000 0.496 176 K N 3.484 123.848 120.400 -0.060 0.000 2.240 176 K HA 0.105 4.439 4.320 0.025 0.000 0.202 176 K C -0.629 175.673 176.600 -0.497 0.000 1.053 176 K CA 0.299 56.373 56.287 -0.355 0.000 0.973 176 K CB 0.298 32.474 32.500 -0.539 0.000 0.924 176 K HN 0.568 nan 8.250 nan 0.000 0.477 177 Y N 1.494 121.902 120.300 0.180 0.000 2.361 177 Y HA 0.349 4.913 4.550 0.023 0.000 0.337 177 Y C -0.608 175.503 175.900 0.352 0.000 0.965 177 Y CA -1.217 56.999 58.100 0.194 0.000 1.091 177 Y CB 1.555 40.085 38.460 0.115 0.000 1.182 177 Y HN -0.224 nan 8.280 nan 0.000 0.450 178 K N 4.278 124.882 120.400 0.340 0.000 2.258 178 K HA 0.234 4.569 4.320 0.025 0.000 0.264 178 K C -2.470 174.303 176.600 0.287 0.000 1.007 178 K CA -1.590 54.818 56.287 0.203 0.000 0.941 178 K CB 0.129 32.676 32.500 0.079 0.000 0.966 178 K HN 0.308 nan 8.250 nan 0.000 0.480 179 P HA -0.056 nan 4.420 nan 0.000 0.265 179 P C -0.475 176.869 177.300 0.074 0.000 1.193 179 P CA 0.240 63.386 63.100 0.077 0.000 0.765 179 P CB 0.920 32.437 31.700 -0.306 0.000 0.823 180 A N 3.269 126.160 122.820 0.118 0.000 1.975 180 A HA 0.174 4.509 4.320 0.025 0.000 0.215 180 A C 0.721 178.322 177.584 0.029 0.000 1.170 180 A CA 1.216 53.294 52.037 0.069 0.000 0.656 180 A CB 0.011 19.064 19.000 0.089 0.000 0.821 180 A HN 0.431 nan 8.150 nan 0.000 0.449 181 V N 0.127 120.053 119.914 0.021 0.000 2.971 181 V HA 0.385 4.520 4.120 0.025 0.000 0.309 181 V C -1.526 174.544 176.094 -0.040 0.000 1.130 181 V CA -0.980 61.320 62.300 0.001 0.000 0.964 181 V CB 2.063 33.907 31.823 0.034 0.000 1.029 181 V HN 0.382 nan 8.190 nan 0.000 0.427 182 N N 2.802 121.480 118.700 -0.037 0.000 2.442 182 N HA 0.311 5.066 4.740 0.025 0.000 0.274 182 N C -0.807 174.705 175.510 0.004 0.000 1.002 182 N CA -0.363 52.661 53.050 -0.044 0.000 0.910 182 N CB 1.910 40.383 38.487 -0.023 0.000 1.244 182 N HN 0.803 nan 8.380 nan 0.000 0.492 183 Q N 4.655 124.470 119.800 0.025 0.000 2.331 183 Q HA 0.494 4.849 4.340 0.025 0.000 0.257 183 Q C -0.609 175.474 176.000 0.138 0.000 0.957 183 Q CA -0.534 55.327 55.803 0.097 0.000 0.923 183 Q CB 0.499 29.313 28.738 0.127 0.000 1.212 183 Q HN 0.731 nan 8.270 nan 0.000 0.443 184 I N -0.339 120.232 120.570 0.001 0.000 2.969 184 I HA 0.551 4.736 4.170 0.025 0.000 0.307 184 I C -0.708 174.862 176.117 -0.911 0.000 1.149 184 I CA -1.239 59.907 61.300 -0.257 0.000 1.008 184 I CB 2.109 40.036 38.000 -0.121 0.000 1.232 184 I HN 0.509 nan 8.210 nan 0.000 0.435 185 E N 2.291 121.645 120.200 -1.410 0.000 2.384 185 E HA 0.307 4.672 4.350 0.025 0.000 0.266 185 E C -1.481 174.801 176.600 -0.530 0.000 1.012 185 E CA -0.126 55.566 56.400 -1.179 0.000 0.901 185 E CB 1.044 30.374 29.700 -0.617 0.000 0.967 185 E HN 0.722 nan 8.360 nan 0.000 0.435 186 C N 6.676 125.767 119.300 -0.349 0.000 3.046 186 C HA 0.505 4.980 4.460 0.025 0.000 0.388 186 C C -1.506 173.404 174.990 -0.133 0.000 1.041 186 C CA -0.336 58.500 59.018 -0.304 0.000 1.241 186 C CB 0.414 28.030 27.740 -0.206 0.000 1.638 186 C HN 0.995 nan 8.230 nan 0.000 0.539 187 H N 2.248 121.390 119.070 0.120 0.000 2.887 187 H HA 0.333 4.904 4.556 0.025 0.000 0.290 187 H C -2.885 172.611 175.328 0.279 0.000 1.429 187 H CA -1.025 55.148 56.048 0.208 0.000 1.137 187 H CB 0.481 30.337 29.762 0.156 0.000 1.824 187 H HN 0.118 nan 8.280 nan 0.000 0.520 188 P HA -0.093 nan 4.420 nan 0.000 0.222 188 P C 0.605 178.158 177.300 0.422 0.000 1.147 188 P CA 1.341 64.596 63.100 0.258 0.000 0.790 188 P CB -0.095 31.587 31.700 -0.031 0.000 0.780 189 Y N -1.846 118.798 120.300 0.574 0.000 2.511 189 Y HA 0.324 4.889 4.550 0.024 0.000 0.279 189 Y C 1.043 177.178 175.900 0.392 0.000 1.157 189 Y CA -0.495 57.901 58.100 0.494 0.000 1.300 189 Y CB -0.254 38.522 38.460 0.527 0.000 1.052 189 Y HN -0.128 nan 8.280 nan 0.000 0.529 190 L N 0.383 121.759 121.223 0.254 0.000 2.457 190 L HA 0.275 4.630 4.340 0.025 0.000 0.259 190 L C 0.880 177.681 176.870 -0.116 0.000 1.377 190 L CA 0.068 54.886 54.840 -0.037 0.000 0.887 190 L CB 0.277 42.178 42.059 -0.264 0.000 1.085 190 L HN 0.065 nan 8.230 nan 0.000 0.509 191 T N -2.102 112.467 114.554 0.024 0.000 3.067 191 T HA 0.020 4.385 4.350 0.025 0.000 0.261 191 T C 0.698 175.369 174.700 -0.048 0.000 1.110 191 T CA 0.538 62.655 62.100 0.029 0.000 1.113 191 T CB -0.107 68.827 68.868 0.110 0.000 0.917 191 T HN 0.538 nan 8.240 nan 0.000 0.499 192 Q N 0.345 120.112 119.800 -0.055 0.000 2.494 192 Q HA -0.210 4.145 4.340 0.025 0.000 0.272 192 Q C 0.750 176.701 176.000 -0.081 0.000 1.145 192 Q CA 1.008 56.770 55.803 -0.068 0.000 0.943 192 Q CB -1.878 26.806 28.738 -0.091 0.000 1.338 192 Q HN 0.775 nan 8.270 nan 0.000 0.492 193 E N 0.580 120.726 120.200 -0.090 0.000 2.118 193 E HA -0.176 4.189 4.350 0.025 0.000 0.195 193 E C 1.568 178.066 176.600 -0.170 0.000 0.992 193 E CA 1.134 57.466 56.400 -0.113 0.000 0.804 193 E CB 0.024 29.667 29.700 -0.095 0.000 0.741 193 E HN 0.447 nan 8.360 nan 0.000 0.458 194 K N 0.385 120.615 120.400 -0.285 0.000 2.062 194 K HA -0.095 4.239 4.320 0.025 0.000 0.205 194 K C 2.200 178.644 176.600 -0.260 0.000 1.051 194 K CA 0.580 56.545 56.287 -0.536 0.000 0.941 194 K CB -0.103 31.585 32.500 -1.354 0.000 0.719 194 K HN 0.024 nan 8.250 nan 0.000 0.440 195 L N 1.548 122.760 121.223 -0.019 0.000 2.156 195 L HA -0.024 4.331 4.340 0.025 0.000 0.208 195 L C 1.842 178.793 176.870 0.136 0.000 1.095 195 L CA 1.256 56.230 54.840 0.224 0.000 0.770 195 L CB -0.159 42.048 42.059 0.247 0.000 0.914 195 L HN 0.108 nan 8.230 nan 0.000 0.439 196 I N -0.658 119.926 120.570 0.023 0.000 2.226 196 I HA -0.304 3.881 4.170 0.025 0.000 0.245 196 I C 2.477 178.586 176.117 -0.014 0.000 1.100 196 I CA 1.450 62.741 61.300 -0.015 0.000 1.374 196 I CB -0.267 37.692 38.000 -0.069 0.000 1.057 196 I HN 0.387 nan 8.210 nan 0.000 0.413 197 Q N 0.635 120.420 119.800 -0.026 0.000 2.079 197 Q HA -0.260 4.095 4.340 0.025 0.000 0.200 197 Q C 2.117 178.124 176.000 0.013 0.000 0.974 197 Q CA 1.820 57.605 55.803 -0.029 0.000 0.840 197 Q CB -0.650 28.053 28.738 -0.059 0.000 0.898 197 Q HN 0.534 nan 8.270 nan 0.000 0.430 198 Y N -0.144 120.140 120.300 -0.026 0.000 2.070 198 Y HA -0.311 4.254 4.550 0.024 0.000 0.280 198 Y C 2.279 178.204 175.900 0.043 0.000 1.148 198 Y CA 2.029 60.151 58.100 0.035 0.000 1.125 198 Y CB -0.794 37.733 38.460 0.111 0.000 0.975 198 Y HN 0.282 nan 8.280 nan 0.000 0.492 199 C N 0.712 120.020 119.300 0.013 0.000 2.413 199 C HA -0.235 4.240 4.460 0.025 0.000 0.276 199 C C 2.643 177.548 174.990 -0.141 0.000 1.236 199 C CA 1.576 60.544 59.018 -0.083 0.000 1.735 199 C CB -1.271 26.491 27.740 0.037 0.000 2.031 199 C HN 0.647 nan 8.230 nan 0.000 0.474 200 Q N 0.918 120.663 119.800 -0.092 0.000 2.124 200 Q HA -0.168 4.187 4.340 0.025 0.000 0.202 200 Q C 2.352 178.285 176.000 -0.111 0.000 0.977 200 Q CA 1.879 57.628 55.803 -0.089 0.000 0.850 200 Q CB -0.386 28.309 28.738 -0.071 0.000 0.901 200 Q HN 0.856 nan 8.270 nan 0.000 0.429 201 S N 0.362 115.978 115.700 -0.140 0.000 2.469 201 S HA -0.072 4.413 4.470 0.025 0.000 0.238 201 S C 1.448 175.937 174.600 -0.185 0.000 0.998 201 S CA 0.780 58.892 58.200 -0.147 0.000 0.957 201 S CB 0.131 63.248 63.200 -0.139 0.000 0.764 201 S HN 0.111 nan 8.310 nan 0.000 0.514 202 K N 0.490 120.741 120.400 -0.248 0.000 2.399 202 K HA 0.326 4.661 4.320 0.025 0.000 0.204 202 K C 1.182 177.703 176.600 -0.132 0.000 1.023 202 K CA 0.455 56.611 56.287 -0.219 0.000 1.127 202 K CB 0.052 32.358 32.500 -0.324 0.000 0.856 202 K HN 0.517 nan 8.250 nan 0.000 0.514 203 G N 1.991 110.728 108.800 -0.106 0.000 2.153 203 G HA2 -0.268 3.707 3.960 0.025 0.000 0.252 203 G HA3 -0.268 3.707 3.960 0.025 0.000 0.252 203 G C 0.126 174.991 174.900 -0.059 0.000 0.994 203 G CA 0.037 45.095 45.100 -0.069 0.000 0.698 203 G HN 0.324 nan 8.290 nan 0.000 0.521 204 I N 0.898 121.423 120.570 -0.076 0.000 2.342 204 I HA 0.327 4.512 4.170 0.025 0.000 0.291 204 I C 0.921 177.009 176.117 -0.049 0.000 1.010 204 I CA -0.914 60.352 61.300 -0.057 0.000 1.308 204 I CB 1.508 39.467 38.000 -0.069 0.000 1.400 204 I HN -0.125 nan 8.210 nan 0.000 0.488 205 V N 7.591 127.483 119.914 -0.036 0.000 2.614 205 V HA 0.133 4.268 4.120 0.025 0.000 0.291 205 V C 0.282 176.358 176.094 -0.029 0.000 1.049 205 V CA -0.399 61.878 62.300 -0.038 0.000 1.038 205 V CB 1.566 33.364 31.823 -0.041 0.000 0.980 205 V HN 0.374 nan 8.190 nan 0.000 0.481 206 V N 4.259 124.153 119.914 -0.034 0.000 2.427 206 V HA 0.363 4.498 4.120 0.025 0.000 0.286 206 V C 0.335 176.418 176.094 -0.018 0.000 1.034 206 V CA -0.336 61.948 62.300 -0.026 0.000 0.893 206 V CB 1.851 33.651 31.823 -0.039 0.000 0.982 206 V HN 0.969 nan 8.190 nan 0.000 0.452 207 T N 4.385 118.948 114.554 0.015 0.000 2.767 207 T HA 0.597 4.962 4.350 0.025 0.000 0.284 207 T C 0.153 174.876 174.700 0.039 0.000 0.973 207 T CA -0.231 61.900 62.100 0.052 0.000 0.996 207 T CB 1.415 70.355 68.868 0.120 0.000 0.927 207 T HN 0.874 nan 8.240 nan 0.000 0.456 208 A N 3.878 126.713 122.820 0.024 0.000 2.269 208 A HA 0.607 4.942 4.320 0.025 0.000 0.302 208 A C -0.340 177.315 177.584 0.119 0.000 1.266 208 A CA -0.668 51.366 52.037 -0.004 0.000 0.894 208 A CB -0.306 18.676 19.000 -0.031 0.000 1.147 208 A HN 0.817 nan 8.150 nan 0.000 0.537 209 Y N 0.939 121.301 120.300 0.103 0.000 2.519 209 Y HA 0.573 5.138 4.550 0.024 0.000 0.324 209 Y C 0.586 176.611 175.900 0.209 0.000 1.214 209 Y CA -1.433 56.759 58.100 0.153 0.000 1.260 209 Y CB 0.348 38.903 38.460 0.158 0.000 1.311 209 Y HN 0.758 nan 8.280 nan 0.000 0.505 210 S N 1.260 117.295 115.700 0.558 0.000 3.559 210 S HA -0.132 4.353 4.470 0.025 0.000 0.369 210 S C -1.762 173.052 174.600 0.357 0.000 0.987 210 S CA 0.681 59.153 58.200 0.453 0.000 1.187 210 S CB -1.348 62.185 63.200 0.555 0.000 0.914 210 S HN 0.854 nan 8.310 nan 0.000 0.480 211 P HA -0.006 nan 4.420 nan 0.000 0.223 211 P C 0.914 178.323 177.300 0.182 0.000 1.151 211 P CA 0.757 64.000 63.100 0.238 0.000 0.787 211 P CB -0.005 31.798 31.700 0.172 0.000 0.788 212 L N -1.627 119.675 121.223 0.132 0.000 2.628 212 L HA 0.368 4.723 4.340 0.025 0.000 0.229 212 L C 1.408 178.297 176.870 0.031 0.000 1.137 212 L CA 0.456 55.335 54.840 0.066 0.000 0.909 212 L CB -0.837 41.256 42.059 0.058 0.000 1.137 212 L HN 0.050 nan 8.230 nan 0.000 0.470 213 G N 0.013 108.833 108.800 0.034 0.000 2.143 213 G HA2 -0.344 3.631 3.960 0.025 0.000 0.248 213 G HA3 -0.344 3.631 3.960 0.025 0.000 0.248 213 G C 0.518 175.522 174.900 0.172 0.000 0.991 213 G CA 0.389 45.527 45.100 0.062 0.000 0.689 213 G HN 0.338 nan 8.290 nan 0.000 0.522 214 S N -0.370 115.406 115.700 0.127 0.000 3.405 214 S HA -0.151 4.334 4.470 0.025 0.000 0.373 214 S C 0.150 174.748 174.600 -0.004 0.000 0.939 214 S CA 1.073 59.311 58.200 0.063 0.000 1.295 214 S CB -0.259 63.022 63.200 0.133 0.000 0.919 214 S HN 0.670 nan 8.310 nan 0.000 0.535 215 P HA -0.085 nan 4.420 nan 0.000 0.222 215 P C 0.787 178.023 177.300 -0.106 0.000 1.147 215 P CA 1.435 64.517 63.100 -0.030 0.000 0.790 215 P CB -0.142 31.544 31.700 -0.023 0.000 0.780 216 D N -0.304 119.987 120.400 -0.181 0.000 2.328 216 D HA -0.047 4.608 4.640 0.025 0.000 0.221 216 D C 0.713 176.759 176.300 -0.423 0.000 1.072 216 D CA -0.292 53.548 54.000 -0.266 0.000 0.850 216 D CB -0.744 39.893 40.800 -0.271 0.000 0.922 216 D HN 0.249 nan 8.370 nan 0.000 0.516 217 R N 0.700 120.912 120.500 -0.479 0.000 2.583 217 R HA 0.084 4.439 4.340 0.025 0.000 0.274 217 R C -1.773 174.073 176.300 -0.756 0.000 0.998 217 R CA -0.758 54.866 56.100 -0.793 0.000 1.081 217 R CB -0.225 29.599 30.300 -0.793 0.000 0.940 217 R HN -0.166 nan 8.270 nan 0.000 0.413 218 P HA -0.154 nan 4.420 nan 0.000 0.217 218 P C 0.152 177.378 177.300 -0.123 0.000 1.148 218 P CA 1.394 64.304 63.100 -0.316 0.000 0.828 218 P CB -0.061 31.608 31.700 -0.052 0.000 0.783 219 W N -1.840 119.514 121.300 0.090 0.000 3.325 219 W HA 0.671 5.346 4.660 0.026 0.000 0.370 219 W C 0.047 176.634 176.519 0.114 0.000 1.169 219 W CA -0.879 56.523 57.345 0.096 0.000 1.874 219 W CB -1.276 28.249 29.460 0.109 0.000 1.076 219 W HN -0.168 nan 8.180 nan 0.000 0.684 220 A N 2.250 125.078 122.820 0.012 0.000 2.531 220 A HA 0.334 4.669 4.320 0.025 0.000 0.236 220 A C 0.248 177.911 177.584 0.133 0.000 1.062 220 A CA 0.153 52.247 52.037 0.094 0.000 0.760 220 A CB 0.219 19.217 19.000 -0.002 0.000 0.995 220 A HN 0.406 nan 8.150 nan 0.000 0.501 221 K N 2.370 122.865 120.400 0.158 0.000 2.318 221 K HA 0.422 4.757 4.320 0.025 0.000 0.249 221 K C -2.304 174.339 176.600 0.071 0.000 0.942 221 K CA -1.832 54.522 56.287 0.113 0.000 0.808 221 K CB 1.984 34.566 32.500 0.138 0.000 1.189 221 K HN 0.280 nan 8.250 nan 0.000 0.428 222 P HA -0.178 nan 4.420 nan 0.000 0.239 222 P C 0.533 177.835 177.300 0.004 0.000 1.184 222 P CA 0.919 64.029 63.100 0.017 0.000 0.760 222 P CB 0.238 31.944 31.700 0.010 0.000 0.884 223 E N -0.962 119.246 120.200 0.015 0.000 2.276 223 E HA -0.021 4.344 4.350 0.025 0.000 0.193 223 E C 0.030 176.603 176.600 -0.045 0.000 0.983 223 E CA 0.185 56.579 56.400 -0.009 0.000 0.861 223 E CB -0.608 29.097 29.700 0.008 0.000 0.817 223 E HN 0.119 nan 8.360 nan 0.000 0.485 224 D N 3.499 123.883 120.400 -0.026 0.000 2.406 224 D HA 0.087 4.742 4.640 0.025 0.000 0.234 224 D C -2.111 174.011 176.300 -0.296 0.000 1.196 224 D CA -0.984 52.948 54.000 -0.113 0.000 0.881 224 D CB 0.040 40.879 40.800 0.064 0.000 1.205 224 D HN 0.085 nan 8.370 nan 0.000 0.453 225 P HA 0.057 nan 4.420 nan 0.000 0.270 225 P C -0.651 176.456 177.300 -0.321 0.000 1.227 225 P CA -0.096 62.654 63.100 -0.583 0.000 0.788 225 P CB 0.545 31.598 31.700 -1.077 0.000 0.926 226 S N 0.985 116.639 115.700 -0.076 0.000 2.775 226 S HA 0.281 4.766 4.470 0.025 0.000 0.277 226 S C 0.845 175.466 174.600 0.036 0.000 1.156 226 S CA -0.614 57.578 58.200 -0.015 0.000 1.081 226 S CB -0.313 62.865 63.200 -0.037 0.000 1.054 226 S HN 0.254 nan 8.310 nan 0.000 0.482 227 L N 4.318 125.514 121.223 -0.045 0.000 2.046 227 L HA -0.073 4.282 4.340 0.025 0.000 0.208 227 L C 2.195 179.005 176.870 -0.100 0.000 1.077 227 L CA 1.420 56.135 54.840 -0.209 0.000 0.747 227 L CB -0.342 41.523 42.059 -0.323 0.000 0.896 227 L HN 0.654 nan 8.230 nan 0.000 0.432 228 L N -0.609 120.580 121.223 -0.057 0.000 2.265 228 L HA -0.182 4.173 4.340 0.025 0.000 0.215 228 L C 1.734 178.584 176.870 -0.033 0.000 1.117 228 L CA 1.125 55.943 54.840 -0.036 0.000 0.782 228 L CB -0.209 41.837 42.059 -0.022 0.000 0.914 228 L HN 0.348 nan 8.230 nan 0.000 0.441 229 E N -1.510 118.671 120.200 -0.033 0.000 2.538 229 E HA 0.001 4.366 4.350 0.025 0.000 0.207 229 E C 0.001 176.579 176.600 -0.037 0.000 1.002 229 E CA -0.280 56.100 56.400 -0.032 0.000 0.952 229 E CB 0.418 30.099 29.700 -0.031 0.000 1.031 229 E HN 0.182 nan 8.360 nan 0.000 0.476 230 D N 1.868 122.245 120.400 -0.039 0.000 2.358 230 D HA 0.007 4.662 4.640 0.025 0.000 0.258 230 D C -1.631 174.629 176.300 -0.068 0.000 1.223 230 D CA -2.095 51.873 54.000 -0.053 0.000 0.886 230 D CB 1.374 42.145 40.800 -0.049 0.000 1.120 230 D HN -0.090 nan 8.370 nan 0.000 0.482 231 P HA -0.090 nan 4.420 nan 0.000 0.220 231 P C 1.090 178.360 177.300 -0.050 0.000 1.148 231 P CA 0.953 64.021 63.100 -0.052 0.000 0.803 231 P CB 0.288 31.958 31.700 -0.050 0.000 0.782 232 R N -0.621 119.822 120.500 -0.094 0.000 2.092 232 R HA 0.025 4.380 4.340 0.025 0.000 0.231 232 R C 2.367 178.685 176.300 0.030 0.000 1.119 232 R CA 1.052 57.120 56.100 -0.054 0.000 0.970 232 R CB -0.727 29.447 30.300 -0.211 0.000 0.864 232 R HN 0.253 nan 8.270 nan 0.000 0.440 233 I N 0.757 121.325 120.570 -0.003 0.000 2.406 233 I HA -0.182 4.002 4.170 0.025 0.000 0.249 233 I C 1.951 178.081 176.117 0.020 0.000 1.122 233 I CA 1.080 62.401 61.300 0.036 0.000 1.431 233 I CB -0.186 37.808 38.000 -0.009 0.000 1.087 233 I HN 0.072 nan 8.210 nan 0.000 0.424 234 K N 1.216 121.614 120.400 -0.003 0.000 2.113 234 K HA -0.194 4.141 4.320 0.025 0.000 0.208 234 K C 2.235 178.841 176.600 0.009 0.000 1.047 234 K CA 1.691 57.976 56.287 -0.004 0.000 0.928 234 K CB -0.249 32.241 32.500 -0.016 0.000 0.716 234 K HN 0.333 nan 8.250 nan 0.000 0.446 235 A N 1.074 123.904 122.820 0.016 0.000 1.898 235 A HA -0.110 4.225 4.320 0.025 0.000 0.216 235 A C 2.094 179.702 177.584 0.041 0.000 1.181 235 A CA 1.148 53.197 52.037 0.021 0.000 0.620 235 A CB -0.468 18.546 19.000 0.022 0.000 0.819 235 A HN 0.168 nan 8.150 nan 0.000 0.442 236 I N -0.132 120.482 120.570 0.074 0.000 2.226 236 I HA -0.288 3.897 4.170 0.025 0.000 0.245 236 I C 2.989 179.213 176.117 0.178 0.000 1.100 236 I CA 1.031 62.413 61.300 0.136 0.000 1.374 236 I CB -0.348 37.736 38.000 0.141 0.000 1.057 236 I HN 0.359 nan 8.210 nan 0.000 0.413 237 A N 0.828 123.709 122.820 0.100 0.000 1.883 237 A HA -0.235 4.100 4.320 0.025 0.000 0.217 237 A C 2.551 180.152 177.584 0.028 0.000 1.186 237 A CA 2.124 54.195 52.037 0.056 0.000 0.624 237 A CB -0.959 18.046 19.000 0.008 0.000 0.822 237 A HN 0.446 nan 8.150 nan 0.000 0.444 238 A N -0.514 122.313 122.820 0.012 0.000 1.902 238 A HA -0.187 4.148 4.320 0.025 0.000 0.217 238 A C 2.133 179.700 177.584 -0.027 0.000 1.181 238 A CA 2.052 54.082 52.037 -0.013 0.000 0.623 238 A CB -0.489 18.503 19.000 -0.014 0.000 0.818 238 A HN 0.558 nan 8.150 nan 0.000 0.443 239 K N -1.233 119.147 120.400 -0.033 0.000 2.103 239 K HA -0.198 4.137 4.320 0.025 0.000 0.207 239 K C 1.493 177.971 176.600 -0.203 0.000 1.048 239 K CA 1.623 57.836 56.287 -0.123 0.000 0.930 239 K CB -0.213 32.193 32.500 -0.155 0.000 0.716 239 K HN 0.664 nan 8.250 nan 0.000 0.444 240 H N -0.346 118.712 119.070 -0.020 0.000 2.539 240 H HA 0.061 4.632 4.556 0.025 0.000 0.269 240 H C 0.071 175.315 175.328 -0.139 0.000 0.980 240 H CA 0.128 56.150 56.048 -0.044 0.000 1.152 240 H CB 0.112 29.868 29.762 -0.011 0.000 1.407 240 H HN 0.347 nan 8.280 nan 0.000 0.564 241 N N 1.642 120.320 118.700 -0.038 0.000 2.738 241 N HA -0.157 4.598 4.740 0.025 0.000 0.249 241 N C -0.822 174.604 175.510 -0.141 0.000 1.047 241 N CA 0.488 53.495 53.050 -0.071 0.000 0.707 241 N CB -0.241 38.214 38.487 -0.054 0.000 0.937 241 N HN 0.276 nan 8.380 nan 0.000 0.545 242 K N -0.119 120.170 120.400 -0.185 0.000 2.395 242 K HA 0.411 4.746 4.320 0.025 0.000 0.245 242 K C 0.493 177.006 176.600 -0.145 0.000 1.017 242 K CA -0.398 55.726 56.287 -0.272 0.000 0.852 242 K CB 0.991 33.112 32.500 -0.631 0.000 1.311 242 K HN 0.231 nan 8.250 nan 0.000 0.452 243 T N -2.479 112.006 114.554 -0.114 0.000 2.849 243 T HA 0.077 4.442 4.350 0.025 0.000 0.284 243 T C 1.506 176.185 174.700 -0.036 0.000 1.004 243 T CA 0.133 62.200 62.100 -0.055 0.000 1.021 243 T CB 0.588 69.438 68.868 -0.030 0.000 1.013 243 T HN 0.646 nan 8.240 nan 0.000 0.527 244 T N -0.388 114.156 114.554 -0.017 0.000 2.720 244 T HA -0.122 4.243 4.350 0.025 0.000 0.268 244 T C 2.334 177.039 174.700 0.009 0.000 1.037 244 T CA 1.092 63.189 62.100 -0.005 0.000 1.144 244 T CB -1.072 67.789 68.868 -0.012 0.000 0.864 244 T HN 0.859 nan 8.240 nan 0.000 0.444 245 A N 1.699 124.527 122.820 0.012 0.000 1.908 245 A HA -0.154 4.181 4.320 0.025 0.000 0.218 245 A C 2.479 180.093 177.584 0.049 0.000 1.181 245 A CA 1.784 53.840 52.037 0.032 0.000 0.627 245 A CB -0.909 18.112 19.000 0.035 0.000 0.818 245 A HN 0.664 nan 8.150 nan 0.000 0.445 246 Q N -0.623 119.198 119.800 0.036 0.000 2.124 246 Q HA -0.113 4.242 4.340 0.025 0.000 0.202 246 Q C 2.122 178.221 176.000 0.166 0.000 0.977 246 Q CA 1.595 57.438 55.803 0.065 0.000 0.850 246 Q CB -0.338 28.386 28.738 -0.023 0.000 0.901 246 Q HN 0.502 nan 8.270 nan 0.000 0.429 247 V N 0.991 120.989 119.914 0.139 0.000 2.343 247 V HA -0.254 3.881 4.120 0.025 0.000 0.247 247 V C 2.113 178.287 176.094 0.134 0.000 1.051 247 V CA 1.524 63.938 62.300 0.189 0.000 1.036 247 V CB -0.439 31.448 31.823 0.107 0.000 0.654 247 V HN 0.364 nan 8.190 nan 0.000 0.451 248 L N -0.872 120.408 121.223 0.095 0.000 2.191 248 L HA -0.146 4.209 4.340 0.025 0.000 0.212 248 L C 2.217 179.177 176.870 0.150 0.000 1.103 248 L CA 1.431 56.343 54.840 0.121 0.000 0.769 248 L CB -0.385 41.719 42.059 0.076 0.000 0.908 248 L HN 0.301 nan 8.230 nan 0.000 0.438 249 I N -0.930 119.697 120.570 0.096 0.000 2.400 249 I HA -0.177 4.008 4.170 0.025 0.000 0.248 249 I C 2.686 178.788 176.117 -0.026 0.000 1.109 249 I CA 0.494 61.816 61.300 0.037 0.000 1.425 249 I CB -0.096 37.911 38.000 0.012 0.000 1.094 249 I HN 0.122 nan 8.210 nan 0.000 0.425 250 R N 1.101 121.589 120.500 -0.020 0.000 2.115 250 R HA -0.202 4.153 4.340 0.025 0.000 0.230 250 R C 2.155 178.402 176.300 -0.087 0.000 1.111 250 R CA 1.428 57.433 56.100 -0.159 0.000 0.976 250 R CB -0.803 29.320 30.300 -0.294 0.000 0.870 250 R HN 0.250 nan 8.270 nan 0.000 0.445 251 F N 2.458 122.331 119.950 -0.129 0.000 2.025 251 F HA -0.122 4.420 4.527 0.025 0.000 0.297 251 F C -1.015 174.723 175.800 -0.104 0.000 1.132 251 F CA 1.511 59.447 58.000 -0.106 0.000 1.191 251 F CB -1.210 37.758 39.000 -0.054 0.000 0.963 251 F HN 0.094 nan 8.300 nan 0.000 0.481 252 P HA -0.188 nan 4.420 nan 0.000 0.218 252 P C 1.986 179.133 177.300 -0.254 0.000 1.149 252 P CA 2.010 64.886 63.100 -0.373 0.000 0.817 252 P CB -0.393 31.183 31.700 -0.207 0.000 0.785 253 M N -0.473 119.006 119.600 -0.202 0.000 2.149 253 M HA -0.183 4.312 4.480 0.025 0.000 0.261 253 M C 2.204 178.390 176.300 -0.190 0.000 1.064 253 M CA 1.872 57.054 55.300 -0.197 0.000 1.102 253 M CB -0.903 31.542 32.600 -0.260 0.000 1.369 253 M HN -0.023 nan 8.290 nan 0.000 0.408 254 Q N -0.320 119.359 119.800 -0.201 0.000 2.444 254 Q HA -0.000 4.355 4.340 0.025 0.000 0.206 254 Q C 1.114 177.014 176.000 -0.166 0.000 0.948 254 Q CA 0.413 56.114 55.803 -0.170 0.000 0.946 254 Q CB 0.161 28.808 28.738 -0.152 0.000 1.027 254 Q HN 0.503 nan 8.270 nan 0.000 0.513 255 R N 0.384 120.753 120.500 -0.217 0.000 2.388 255 R HA 0.075 4.430 4.340 0.025 0.000 0.247 255 R C 0.067 176.272 176.300 -0.160 0.000 0.931 255 R CA -0.043 55.930 56.100 -0.210 0.000 1.082 255 R CB 0.045 30.154 30.300 -0.317 0.000 1.135 255 R HN 0.145 nan 8.270 nan 0.000 0.525 256 N N 0.661 119.277 118.700 -0.139 0.000 2.747 256 N HA -0.163 4.592 4.740 0.025 0.000 0.249 256 N C -1.025 174.423 175.510 -0.103 0.000 1.107 256 N CA 0.554 53.539 53.050 -0.107 0.000 0.707 256 N CB -1.093 37.341 38.487 -0.089 0.000 1.054 256 N HN 0.214 nan 8.380 nan 0.000 0.555 257 L N -0.622 120.529 121.223 -0.121 0.000 2.375 257 L HA 0.608 4.963 4.340 0.025 0.000 0.268 257 L C 0.843 177.670 176.870 -0.073 0.000 1.058 257 L CA -1.270 53.510 54.840 -0.100 0.000 0.803 257 L CB 1.207 43.188 42.059 -0.129 0.000 1.212 257 L HN -0.183 nan 8.230 nan 0.000 0.451 258 V N 1.669 121.562 119.914 -0.034 0.000 2.644 258 V HA 0.447 4.582 4.120 0.025 0.000 0.295 258 V C -0.078 176.034 176.094 0.031 0.000 1.053 258 V CA -0.456 61.852 62.300 0.015 0.000 0.987 258 V CB 2.099 33.957 31.823 0.057 0.000 1.006 258 V HN 0.476 nan 8.190 nan 0.000 0.472 259 V N 5.755 125.695 119.914 0.043 0.000 2.888 259 V HA 0.620 4.755 4.120 0.025 0.000 0.309 259 V C -0.662 175.467 176.094 0.058 0.000 1.114 259 V CA -0.544 61.783 62.300 0.046 0.000 0.940 259 V CB 2.082 33.908 31.823 0.005 0.000 1.021 259 V HN 0.802 nan 8.190 nan 0.000 0.426 260 I N 4.059 124.687 120.570 0.096 0.000 2.956 260 I HA 0.541 4.726 4.170 0.025 0.000 0.311 260 I C -2.629 173.571 176.117 0.139 0.000 1.436 260 I CA -1.808 59.544 61.300 0.086 0.000 0.872 260 I CB 1.345 39.395 38.000 0.084 0.000 2.099 260 I HN 0.367 nan 8.210 nan 0.000 0.624 261 P HA 0.004 nan 4.420 nan 0.000 0.268 261 P C -0.604 176.779 177.300 0.137 0.000 1.205 261 P CA 0.113 63.302 63.100 0.147 0.000 0.771 261 P CB 1.181 32.970 31.700 0.147 0.000 0.858 262 K N 2.172 122.631 120.400 0.098 0.000 2.156 262 K HA 0.469 4.804 4.320 0.025 0.000 0.271 262 K C -0.876 175.735 176.600 0.018 0.000 0.995 262 K CA -0.370 55.946 56.287 0.048 0.000 0.890 262 K CB 0.917 33.426 32.500 0.016 0.000 1.073 262 K HN 0.485 nan 8.250 nan 0.000 0.454 263 S N 2.068 117.763 115.700 -0.008 0.000 2.550 263 S HA 0.345 4.830 4.470 0.025 0.000 0.270 263 S C -0.230 174.338 174.600 -0.053 0.000 1.145 263 S CA -0.507 57.677 58.200 -0.027 0.000 0.852 263 S CB 1.191 64.391 63.200 -0.001 0.000 1.119 263 S HN 0.420 nan 8.310 nan 0.000 0.465 264 V N 0.700 120.581 119.914 -0.054 0.000 3.427 264 V HA 0.459 4.594 4.120 0.025 0.000 0.305 264 V C 0.261 176.328 176.094 -0.045 0.000 1.412 264 V CA 0.004 62.271 62.300 -0.055 0.000 1.086 264 V CB 0.036 31.826 31.823 -0.055 0.000 0.964 264 V HN 0.686 nan 8.190 nan 0.000 0.439 265 T N 3.445 117.977 114.554 -0.036 0.000 2.733 265 T HA 0.386 4.751 4.350 0.025 0.000 0.294 265 T C -1.768 172.921 174.700 -0.018 0.000 0.956 265 T CA -0.723 61.362 62.100 -0.024 0.000 0.987 265 T CB 1.674 70.532 68.868 -0.016 0.000 0.920 265 T HN 0.176 nan 8.240 nan 0.000 0.470 266 P HA -0.122 nan 4.420 nan 0.000 0.216 266 P C 1.234 178.538 177.300 0.008 0.000 1.153 266 P CA 1.024 64.115 63.100 -0.015 0.000 0.858 266 P CB 0.281 31.973 31.700 -0.014 0.000 0.789 267 E N -0.825 119.382 120.200 0.013 0.000 2.110 267 E HA -0.130 4.235 4.350 0.025 0.000 0.193 267 E C 2.062 178.689 176.600 0.045 0.000 0.988 267 E CA 1.081 57.498 56.400 0.027 0.000 0.804 267 E CB -0.573 29.137 29.700 0.018 0.000 0.745 267 E HN 0.232 nan 8.360 nan 0.000 0.458 268 R N 0.013 120.535 120.500 0.037 0.000 2.090 268 R HA 0.058 4.413 4.340 0.025 0.000 0.228 268 R C 2.348 178.707 176.300 0.098 0.000 1.110 268 R CA 0.908 57.042 56.100 0.057 0.000 0.973 268 R CB -0.324 29.997 30.300 0.036 0.000 0.869 268 R HN 0.183 nan 8.270 nan 0.000 0.440 269 I N 0.787 121.399 120.570 0.070 0.000 2.163 269 I HA -0.325 3.860 4.170 0.025 0.000 0.243 269 I C 2.611 178.879 176.117 0.252 0.000 1.085 269 I CA 1.525 62.881 61.300 0.093 0.000 1.347 269 I CB -0.427 37.527 38.000 -0.077 0.000 1.044 269 I HN 0.209 nan 8.210 nan 0.000 0.408 270 A N 0.194 123.119 122.820 0.175 0.000 1.858 270 A HA -0.271 4.064 4.320 0.025 0.000 0.216 270 A C 2.326 180.053 177.584 0.239 0.000 1.190 270 A CA 1.959 54.124 52.037 0.215 0.000 0.617 270 A CB -0.712 18.363 19.000 0.124 0.000 0.827 270 A HN 0.505 nan 8.150 nan 0.000 0.443 271 E N -0.219 120.079 120.200 0.164 0.000 2.204 271 E HA -0.208 4.157 4.350 0.025 0.000 0.194 271 E C 1.380 178.074 176.600 0.157 0.000 0.989 271 E CA 1.174 57.653 56.400 0.133 0.000 0.824 271 E CB -0.128 29.620 29.700 0.080 0.000 0.756 271 E HN 0.529 nan 8.360 nan 0.000 0.477 272 N N -0.177 118.646 118.700 0.206 0.000 2.381 272 N HA -0.116 4.639 4.740 0.025 0.000 0.182 272 N C 1.056 176.690 175.510 0.207 0.000 1.025 272 N CA 0.566 53.738 53.050 0.203 0.000 0.888 272 N CB -0.235 38.403 38.487 0.251 0.000 0.965 272 N HN 0.206 nan 8.380 nan 0.000 0.438 273 F N 1.063 121.080 119.950 0.112 0.000 2.615 273 F HA 0.150 4.692 4.527 0.024 0.000 0.297 273 F C 1.048 176.930 175.800 0.137 0.000 1.124 273 F CA 0.399 58.417 58.000 0.031 0.000 1.451 273 F CB 0.226 39.232 39.000 0.010 0.000 1.103 273 F HN -0.224 nan 8.300 nan 0.000 0.569 274 K N 0.988 121.488 120.400 0.167 0.000 2.480 274 K HA 0.187 4.522 4.320 0.025 0.000 0.241 274 K C 0.217 176.862 176.600 0.075 0.000 1.261 274 K CA 0.078 56.444 56.287 0.133 0.000 1.193 274 K CB -0.184 32.396 32.500 0.133 0.000 1.598 274 K HN 0.193 nan 8.250 nan 0.000 0.278 275 V N -1.655 118.243 119.914 -0.026 0.000 3.329 275 V HA 0.238 4.373 4.120 0.025 0.000 0.317 275 V C 0.242 176.153 176.094 -0.306 0.000 1.495 275 V CA -0.304 61.947 62.300 -0.082 0.000 1.105 275 V CB -0.514 31.165 31.823 -0.241 0.000 0.985 275 V HN 0.281 nan 8.190 nan 0.000 0.475 276 F N 2.543 122.448 119.950 -0.075 0.000 2.641 276 F HA 0.373 4.914 4.527 0.025 0.000 0.302 276 F C 1.419 177.203 175.800 -0.026 0.000 1.098 276 F CA 0.240 58.178 58.000 -0.104 0.000 1.318 276 F CB 0.553 39.457 39.000 -0.160 0.000 1.035 276 F HN 0.398 nan 8.300 nan 0.000 0.551 277 D N -0.408 120.106 120.400 0.189 0.000 2.513 277 D HA 0.100 4.755 4.640 0.025 0.000 0.222 277 D C -0.070 176.379 176.300 0.250 0.000 1.210 277 D CA -0.015 54.096 54.000 0.184 0.000 0.825 277 D CB -0.393 40.506 40.800 0.165 0.000 1.037 277 D HN 0.161 nan 8.370 nan 0.000 0.506 278 F N -0.740 119.196 119.950 -0.025 0.000 2.654 278 F HA 0.698 5.240 4.527 0.025 0.000 0.308 278 F C -1.666 174.085 175.800 -0.082 0.000 1.108 278 F CA -1.303 56.679 58.000 -0.030 0.000 0.957 278 F CB 1.457 40.443 39.000 -0.024 0.000 1.309 278 F HN -0.204 nan 8.300 nan 0.000 0.446 279 E N 3.288 123.324 120.200 -0.273 0.000 2.210 279 E HA 0.578 4.943 4.350 0.025 0.000 0.266 279 E C -1.565 174.831 176.600 -0.340 0.000 0.883 279 E CA -0.881 55.294 56.400 -0.375 0.000 0.761 279 E CB 1.746 31.362 29.700 -0.141 0.000 1.156 279 E HN 0.842 nan 8.360 nan 0.000 0.412 280 L N 3.292 124.263 121.223 -0.420 0.000 2.380 280 L HA 0.228 4.582 4.340 0.025 0.000 0.273 280 L C 0.656 177.496 176.870 -0.051 0.000 1.138 280 L CA -0.380 54.323 54.840 -0.228 0.000 0.832 280 L CB 1.081 43.029 42.059 -0.186 0.000 1.124 280 L HN 0.612 nan 8.230 nan 0.000 0.454 281 S N 0.600 116.337 115.700 0.063 0.000 2.608 281 S HA 0.060 4.545 4.470 0.025 0.000 0.261 281 S C 1.277 175.889 174.600 0.019 0.000 1.314 281 S CA -0.205 58.024 58.200 0.047 0.000 0.992 281 S CB 1.302 64.547 63.200 0.076 0.000 0.935 281 S HN 0.742 nan 8.310 nan 0.000 0.564 282 S N 0.183 115.888 115.700 0.009 0.000 2.383 282 S HA -0.270 4.215 4.470 0.025 0.000 0.229 282 S C 1.890 176.493 174.600 0.005 0.000 1.030 282 S CA 1.298 59.499 58.200 0.002 0.000 1.002 282 S CB -0.911 62.286 63.200 -0.005 0.000 0.829 282 S HN 0.845 nan 8.310 nan 0.000 0.467 283 Q N 1.182 120.987 119.800 0.009 0.000 2.084 283 Q HA -0.194 4.161 4.340 0.025 0.000 0.202 283 Q C 1.397 177.395 176.000 -0.004 0.000 0.978 283 Q CA 1.842 57.647 55.803 0.003 0.000 0.844 283 Q CB -0.279 28.465 28.738 0.010 0.000 0.898 283 Q HN 0.529 nan 8.270 nan 0.000 0.426 284 D N 0.002 120.415 120.400 0.022 0.000 2.104 284 D HA -0.185 4.470 4.640 0.025 0.000 0.194 284 D C 1.939 178.216 176.300 -0.039 0.000 0.994 284 D CA 1.196 55.204 54.000 0.014 0.000 0.830 284 D CB -0.105 40.743 40.800 0.080 0.000 0.959 284 D HN 0.326 nan 8.370 nan 0.000 0.452 285 M N 0.435 120.040 119.600 0.009 0.000 2.086 285 M HA -0.097 4.398 4.480 0.025 0.000 0.261 285 M C 2.257 178.579 176.300 0.036 0.000 1.067 285 M CA 1.207 56.554 55.300 0.078 0.000 1.116 285 M CB -1.352 31.303 32.600 0.092 0.000 1.348 285 M HN -0.043 nan 8.290 nan 0.000 0.407 286 T N 0.467 115.014 114.554 -0.012 0.000 2.788 286 T HA -0.103 4.262 4.350 0.025 0.000 0.268 286 T C 1.824 176.446 174.700 -0.131 0.000 1.044 286 T CA 1.863 63.938 62.100 -0.041 0.000 1.139 286 T CB -0.310 68.540 68.868 -0.030 0.000 0.867 286 T HN 0.411 nan 8.240 nan 0.000 0.454 287 T N 2.449 116.898 114.554 -0.175 0.000 2.708 287 T HA 0.021 4.386 4.350 0.025 0.000 0.266 287 T C 1.977 176.237 174.700 -0.734 0.000 1.037 287 T CA 0.922 62.827 62.100 -0.325 0.000 1.146 287 T CB -0.467 68.286 68.868 -0.192 0.000 0.865 287 T HN 0.247 nan 8.240 nan 0.000 0.435 288 L N 0.367 121.229 121.223 -0.603 0.000 2.046 288 L HA -0.036 4.318 4.340 0.025 0.000 0.208 288 L C 2.442 178.976 176.870 -0.560 0.000 1.077 288 L CA 1.036 55.390 54.840 -0.810 0.000 0.747 288 L CB -0.579 40.849 42.059 -1.052 0.000 0.896 288 L HN 0.244 nan 8.230 nan 0.000 0.432 289 L N -0.427 120.671 121.223 -0.209 0.000 2.131 289 L HA -0.195 4.160 4.340 0.025 0.000 0.210 289 L C 2.740 179.578 176.870 -0.053 0.000 1.092 289 L CA 1.388 56.244 54.840 0.026 0.000 0.759 289 L CB -0.565 41.545 42.059 0.084 0.000 0.903 289 L HN 0.404 nan 8.230 nan 0.000 0.435 290 S N -1.279 114.297 115.700 -0.207 0.000 2.507 290 S HA -0.152 4.333 4.470 0.025 0.000 0.235 290 S C 1.570 176.218 174.600 0.079 0.000 0.988 290 S CA 0.478 58.620 58.200 -0.096 0.000 0.944 290 S CB -0.447 62.677 63.200 -0.126 0.000 0.762 290 S HN 0.392 nan 8.310 nan 0.000 0.526 291 Y N 1.953 122.307 120.300 0.090 0.000 2.529 291 Y HA 0.369 4.934 4.550 0.025 0.000 0.290 291 Y C 0.950 176.995 175.900 0.241 0.000 1.177 291 Y CA -1.628 56.570 58.100 0.163 0.000 1.305 291 Y CB -1.608 36.970 38.460 0.196 0.000 1.047 291 Y HN 0.329 nan 8.280 nan 0.000 0.522 292 N N 1.592 120.476 118.700 0.306 0.000 2.357 292 N HA -0.070 4.684 4.740 0.025 0.000 0.257 292 N C 0.820 176.464 175.510 0.224 0.000 1.250 292 N CA 0.497 53.711 53.050 0.273 0.000 0.862 292 N CB 0.465 39.053 38.487 0.168 0.000 1.066 292 N HN 0.098 nan 8.380 nan 0.000 0.468 293 R N 2.086 122.733 120.500 0.244 0.000 2.531 293 R HA 0.151 4.506 4.340 0.025 0.000 0.316 293 R C -0.347 176.081 176.300 0.214 0.000 0.955 293 R CA -0.385 55.815 56.100 0.166 0.000 1.120 293 R CB -0.141 30.182 30.300 0.038 0.000 1.361 293 R HN 0.627 nan 8.270 nan 0.000 0.534 294 N N 0.914 119.747 118.700 0.221 0.000 2.708 294 N HA -0.229 4.526 4.740 0.025 0.000 0.251 294 N C -0.869 174.783 175.510 0.238 0.000 1.017 294 N CA 0.945 54.103 53.050 0.180 0.000 0.742 294 N CB -1.083 37.475 38.487 0.118 0.000 0.943 294 N HN 0.358 nan 8.380 nan 0.000 0.539 295 W N 1.386 122.783 121.300 0.163 0.000 2.331 295 W HA 0.330 5.007 4.660 0.027 0.000 0.306 295 W C 0.142 176.823 176.519 0.269 0.000 1.162 295 W CA -0.641 56.822 57.345 0.197 0.000 1.232 295 W CB 0.601 30.188 29.460 0.212 0.000 1.235 295 W HN -0.041 nan 8.180 nan 0.000 0.479 296 R N 5.218 125.434 120.500 -0.474 0.000 2.387 296 R HA 0.294 4.649 4.340 0.025 0.000 0.314 296 R C 0.502 176.390 176.300 -0.686 0.000 0.958 296 R CA -0.669 55.170 56.100 -0.435 0.000 0.846 296 R CB 1.977 32.125 30.300 -0.254 0.000 1.147 296 R HN 0.495 nan 8.270 nan 0.000 0.447 297 V N 1.359 121.001 119.914 -0.452 0.000 2.453 297 V HA -0.127 4.008 4.120 0.025 0.000 0.247 297 V C 0.566 176.899 176.094 0.398 0.000 1.048 297 V CA 1.296 63.559 62.300 -0.062 0.000 1.049 297 V CB 0.271 32.172 31.823 0.130 0.000 0.672 297 V HN 0.782 nan 8.190 nan 0.000 0.457 298 C N 0.935 120.469 119.300 0.391 0.000 2.242 298 C HA 0.694 5.169 4.460 0.025 0.000 0.317 298 C C 1.267 176.544 174.990 0.478 0.000 1.087 298 C CA -0.389 58.950 59.018 0.536 0.000 1.535 298 C CB -0.217 27.925 27.740 0.670 0.000 1.893 298 C HN 0.497 nan 8.230 nan 0.000 0.426 299 A N 2.266 125.265 122.820 0.298 0.000 2.390 299 A HA 0.405 4.740 4.320 0.025 0.000 0.232 299 A C 0.906 178.754 177.584 0.439 0.000 1.233 299 A CA -0.087 52.200 52.037 0.418 0.000 0.907 299 A CB -0.152 18.980 19.000 0.220 0.000 0.967 299 A HN 0.963 nan 8.150 nan 0.000 0.512 300 L N -0.565 120.755 121.223 0.163 0.000 3.713 300 L HA -0.198 4.157 4.340 0.025 0.000 0.499 300 L C 0.803 177.691 176.870 0.029 0.000 1.281 300 L CA 0.265 55.071 54.840 -0.057 0.000 0.796 300 L CB -1.525 40.239 42.059 -0.492 0.000 1.535 300 L HN 0.503 nan 8.230 nan 0.000 0.851 301 L N -0.493 120.679 121.223 -0.085 0.000 2.353 301 L HA -0.127 4.228 4.340 0.025 0.000 0.220 301 L C 2.075 178.858 176.870 -0.144 0.000 1.133 301 L CA 1.408 56.178 54.840 -0.117 0.000 0.798 301 L CB -0.397 41.560 42.059 -0.170 0.000 0.922 301 L HN 0.875 nan 8.230 nan 0.000 0.445 302 S N -2.467 113.152 115.700 -0.134 0.000 2.603 302 S HA -0.015 4.470 4.470 0.025 0.000 0.220 302 S C 1.154 175.688 174.600 -0.111 0.000 0.967 302 S CA -0.187 57.941 58.200 -0.119 0.000 0.920 302 S CB -0.368 62.764 63.200 -0.113 0.000 0.773 302 S HN 0.421 nan 8.310 nan 0.000 0.529 303 C N 2.092 121.321 119.300 -0.118 0.000 3.115 303 C HA 0.328 4.803 4.460 0.025 0.000 0.277 303 C C 2.327 177.181 174.990 -0.227 0.000 1.460 303 C CA 0.007 58.969 59.018 -0.092 0.000 1.789 303 C CB -1.074 26.660 27.740 -0.010 0.000 2.674 303 C HN 0.796 nan 8.230 nan 0.000 0.582 304 T N -0.996 113.268 114.554 -0.484 0.000 3.051 304 T HA -0.108 4.257 4.350 0.025 0.000 0.269 304 T C 1.531 176.060 174.700 -0.285 0.000 1.127 304 T CA 1.768 63.350 62.100 -0.863 0.000 1.107 304 T CB -0.302 68.213 68.868 -0.588 0.000 0.898 304 T HN 0.580 nan 8.240 nan 0.000 0.517 305 S N -0.414 115.220 115.700 -0.109 0.000 2.535 305 S HA 0.101 4.586 4.470 0.025 0.000 0.214 305 S C 0.741 175.377 174.600 0.059 0.000 0.980 305 S CA -0.669 57.529 58.200 -0.003 0.000 0.907 305 S CB -0.655 62.519 63.200 -0.044 0.000 0.790 305 S HN 0.652 nan 8.310 nan 0.000 0.510 306 H N 3.665 122.718 119.070 -0.029 0.000 3.001 306 H HA 0.090 4.659 4.556 0.021 0.000 0.334 306 H C 1.452 176.805 175.328 0.042 0.000 1.034 306 H CA 1.103 57.152 56.048 0.001 0.000 1.420 306 H CB 0.977 30.743 29.762 0.006 0.000 1.405 306 H HN 0.495 nan 8.280 nan 0.000 0.593 307 K N 3.161 123.615 120.400 0.091 0.000 2.211 307 K HA -0.125 4.210 4.320 0.025 0.000 0.204 307 K C 0.146 176.853 176.600 0.179 0.000 1.047 307 K CA 1.805 58.158 56.287 0.110 0.000 0.935 307 K CB 0.301 32.803 32.500 0.003 0.000 0.728 307 K HN 0.415 nan 8.250 nan 0.000 0.452 308 D N 0.103 120.699 120.400 0.327 0.000 2.368 308 D HA -0.011 4.644 4.640 0.025 0.000 0.218 308 D C -0.571 175.673 176.300 -0.094 0.000 1.112 308 D CA -0.272 53.762 54.000 0.056 0.000 0.834 308 D CB -0.185 40.605 40.800 -0.016 0.000 0.953 308 D HN 0.187 nan 8.370 nan 0.000 0.505 309 Y N 3.332 123.533 120.300 -0.164 0.000 2.717 309 Y HA -0.000 4.563 4.550 0.021 0.000 0.330 309 Y C -1.372 174.239 175.900 -0.482 0.000 1.217 309 Y CA -1.066 56.807 58.100 -0.378 0.000 1.506 309 Y CB 1.011 39.219 38.460 -0.421 0.000 1.268 309 Y HN -0.063 nan 8.280 nan 0.000 0.561 310 P HA -0.040 nan 4.420 nan 0.000 0.239 310 P C 0.148 177.084 177.300 -0.607 0.000 1.188 310 P CA 0.973 63.563 63.100 -0.849 0.000 0.794 310 P CB 0.268 31.419 31.700 -0.916 0.000 0.937 311 F N -1.265 118.274 119.950 -0.684 0.000 2.639 311 F HA 0.221 4.767 4.527 0.031 0.000 0.302 311 F C 2.111 177.982 175.800 0.118 0.000 1.097 311 F CA -0.714 57.156 58.000 -0.217 0.000 1.294 311 F CB -1.028 37.874 39.000 -0.163 0.000 1.027 311 F HN -0.083 nan 8.300 nan 0.000 0.550 312 H N 0.020 119.275 119.070 0.308 0.000 2.253 312 H HA -0.042 4.528 4.556 0.024 0.000 0.299 312 H C 0.972 176.397 175.328 0.162 0.000 1.064 312 H CA 0.969 57.162 56.048 0.242 0.000 1.264 312 H CB -0.522 29.350 29.762 0.184 0.000 1.371 312 H HN 0.025 nan 8.280 nan 0.000 0.493 313 E N 1.348 121.690 120.200 0.236 0.000 2.565 313 E HA -0.137 4.228 4.350 0.025 0.000 0.268 313 E C 1.399 178.084 176.600 0.143 0.000 1.000 313 E CA 0.278 56.747 56.400 0.116 0.000 0.964 313 E CB 0.440 30.140 29.700 0.000 0.000 0.955 313 E HN 0.532 nan 8.360 nan 0.000 0.459 314 E N 1.729 122.012 120.200 0.139 0.000 2.268 314 E HA -0.137 4.228 4.350 0.025 0.000 0.195 314 E C 0.148 176.963 176.600 0.360 0.000 0.995 314 E CA 0.736 57.274 56.400 0.229 0.000 0.836 314 E CB 0.138 29.998 29.700 0.266 0.000 0.763 314 E HN 0.368 nan 8.360 nan 0.000 0.491 315 F N 0.000 119.999 119.950 0.081 0.000 2.286 315 F HA 0.000 4.544 4.527 0.028 0.000 0.279 315 F CA 0.000 58.043 58.000 0.072 0.000 1.383 315 F CB 0.000 39.011 39.000 0.019 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574