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 3bcj_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 0.000 176.370 176.300 0.116 0.000 1.140 0 M CA 0.000 55.324 55.300 0.040 0.000 0.988 0 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 1 A N 1.260 124.117 122.820 0.062 0.000 2.351 1 A HA 0.603 4.938 4.320 0.024 0.000 0.257 1 A C 0.631 178.264 177.584 0.082 0.000 1.087 1 A CA 0.120 52.179 52.037 0.036 0.000 0.798 1 A CB 0.466 19.470 19.000 0.006 0.000 1.033 1 A HN 0.854 nan 8.150 nan 0.000 0.488 2 S N 0.406 116.104 115.700 -0.003 0.000 2.470 2 S HA 0.052 4.536 4.470 0.024 0.000 0.225 2 S C 0.848 175.466 174.600 0.030 0.000 1.006 2 S CA 0.774 58.959 58.200 -0.024 0.000 0.934 2 S CB -0.076 63.001 63.200 -0.205 0.000 0.778 2 S HN 0.688 nan 8.310 nan 0.000 0.517 3 R N -0.132 120.368 120.500 -0.000 0.000 2.807 3 R HA 0.633 4.988 4.340 0.024 0.000 0.276 3 R C -1.189 175.089 176.300 -0.037 0.000 0.979 3 R CA -0.600 55.483 56.100 -0.028 0.000 0.928 3 R CB 1.997 32.275 30.300 -0.036 0.000 1.191 3 R HN 0.129 nan 8.270 nan 0.000 0.471 4 I N 1.971 122.499 120.570 -0.070 0.000 2.530 4 I HA 0.270 4.454 4.170 0.024 0.000 0.297 4 I C -1.037 175.038 176.117 -0.069 0.000 1.011 4 I CA -1.293 59.968 61.300 -0.065 0.000 1.107 4 I CB 1.638 39.596 38.000 -0.071 0.000 1.285 4 I HN 0.404 nan 8.210 nan 0.000 0.436 5 L N 7.971 129.168 121.223 -0.044 0.000 2.319 5 L HA 0.403 4.758 4.340 0.024 0.000 0.280 5 L C -0.862 175.992 176.870 -0.027 0.000 1.099 5 L CA 0.278 55.100 54.840 -0.029 0.000 0.828 5 L CB 0.583 42.631 42.059 -0.019 0.000 1.150 5 L HN 0.480 nan 8.230 nan 0.000 0.442 6 L N 4.046 125.261 121.223 -0.013 0.000 2.416 6 L HA 0.354 4.708 4.340 0.024 0.000 0.262 6 L C 1.100 177.977 176.870 0.012 0.000 1.093 6 L CA -0.707 54.134 54.840 0.002 0.000 0.801 6 L CB 0.712 42.793 42.059 0.035 0.000 1.191 6 L HN 0.751 nan 8.230 nan 0.000 0.459 7 N N 0.432 119.142 118.700 0.017 0.000 2.521 7 N HA -0.147 4.608 4.740 0.024 0.000 0.188 7 N C 0.582 176.114 175.510 0.037 0.000 1.146 7 N CA 0.346 53.410 53.050 0.024 0.000 0.893 7 N CB -0.525 37.976 38.487 0.023 0.000 0.975 7 N HN 0.648 nan 8.380 nan 0.000 0.451 8 N N -0.694 118.024 118.700 0.031 0.000 2.280 8 N HA 0.128 4.883 4.740 0.024 0.000 0.192 8 N C 1.099 176.611 175.510 0.005 0.000 1.109 8 N CA 0.488 53.544 53.050 0.011 0.000 0.855 8 N CB -0.174 38.301 38.487 -0.020 0.000 0.974 8 N HN 0.272 nan 8.380 nan 0.000 0.482 9 G N -0.928 107.880 108.800 0.014 0.000 2.199 9 G HA2 -0.191 3.783 3.960 0.024 0.000 0.254 9 G HA3 -0.191 3.783 3.960 0.024 0.000 0.254 9 G C 0.218 175.128 174.900 0.016 0.000 0.982 9 G CA 0.258 45.363 45.100 0.009 0.000 0.632 9 G HN 0.832 nan 8.290 nan 0.000 0.529 10 A N -0.159 122.683 122.820 0.037 0.000 2.279 10 A HA 0.780 5.114 4.320 0.024 0.000 0.303 10 A C 0.289 177.918 177.584 0.074 0.000 1.108 10 A CA -0.185 51.896 52.037 0.072 0.000 0.830 10 A CB 0.756 19.832 19.000 0.127 0.000 1.106 10 A HN 0.327 nan 8.150 nan 0.000 0.493 11 K N 0.974 121.421 120.400 0.078 0.000 2.138 11 K HA 0.501 4.835 4.320 0.024 0.000 0.263 11 K C -1.041 175.518 176.600 -0.068 0.000 0.965 11 K CA -0.398 55.893 56.287 0.007 0.000 0.868 11 K CB 1.486 33.991 32.500 0.008 0.000 1.083 11 K HN 0.586 nan 8.250 nan 0.000 0.443 12 M N 3.815 123.241 119.600 -0.291 0.000 2.114 12 M HA 0.310 4.805 4.480 0.024 0.000 0.332 12 M C -2.529 173.521 176.300 -0.417 0.000 1.014 12 M CA -2.435 52.414 55.300 -0.751 0.000 0.956 12 M CB 1.512 33.668 32.600 -0.741 0.000 1.551 12 M HN 0.173 nan 8.290 nan 0.000 0.427 13 P HA 0.088 nan 4.420 nan 0.000 0.267 13 P C 0.992 178.340 177.300 0.080 0.000 1.205 13 P CA 0.025 63.116 63.100 -0.016 0.000 0.765 13 P CB 0.169 31.960 31.700 0.151 0.000 0.828 14 I N 0.930 121.557 120.570 0.096 0.000 2.830 14 I HA 0.028 4.212 4.170 0.024 0.000 0.263 14 I C 0.223 176.423 176.117 0.138 0.000 1.230 14 I CA 1.100 62.455 61.300 0.092 0.000 1.480 14 I CB -0.085 37.941 38.000 0.043 0.000 1.095 14 I HN 0.099 nan 8.210 nan 0.000 0.455 15 L N 2.201 123.545 121.223 0.202 0.000 2.313 15 L HA 0.851 5.206 4.340 0.024 0.000 0.283 15 L C -0.039 176.956 176.870 0.209 0.000 1.013 15 L CA -0.389 54.550 54.840 0.164 0.000 0.816 15 L CB 1.121 43.244 42.059 0.106 0.000 1.236 15 L HN 0.171 nan 8.230 nan 0.000 0.419 16 G N 3.629 112.436 108.800 0.013 0.000 2.658 16 G HA2 0.543 4.518 3.960 0.024 0.000 0.292 16 G HA3 0.543 4.518 3.960 0.024 0.000 0.292 16 G C -2.000 172.971 174.900 0.118 0.000 1.320 16 G CA -0.725 44.244 45.100 -0.219 0.000 0.933 16 G HN 0.579 nan 8.290 nan 0.000 0.476 17 L N 1.460 122.734 121.223 0.085 0.000 2.264 17 L HA 0.700 5.055 4.340 0.024 0.000 0.289 17 L C 0.834 177.705 176.870 0.002 0.000 1.044 17 L CA -0.228 54.598 54.840 -0.023 0.000 0.807 17 L CB 0.827 42.718 42.059 -0.280 0.000 1.192 17 L HN 0.641 nan 8.230 nan 0.000 0.425 18 G N 2.004 110.829 108.800 0.042 0.000 2.503 18 G HA2 0.416 4.391 3.960 0.024 0.000 0.257 18 G HA3 0.416 4.391 3.960 0.024 0.000 0.257 18 G C 0.427 175.360 174.900 0.055 0.000 1.214 18 G CA 0.304 45.455 45.100 0.084 0.000 0.839 18 G HN 0.813 nan 8.290 nan 0.000 0.559 19 T N -2.790 111.823 114.554 0.099 0.000 3.087 19 T HA 0.056 4.421 4.350 0.024 0.000 0.283 19 T C 0.087 174.757 174.700 -0.051 0.000 0.956 19 T CA -0.511 61.631 62.100 0.069 0.000 0.894 19 T CB -0.084 68.881 68.868 0.163 0.000 1.160 19 T HN 0.448 nan 8.240 nan 0.000 0.532 20 W N 3.949 124.910 121.300 -0.565 0.000 2.308 20 W HA 0.441 5.118 4.660 0.029 0.000 0.324 20 W C 0.529 176.798 176.519 -0.416 0.000 1.387 20 W CA -0.456 56.289 57.345 -0.998 0.000 1.250 20 W CB 0.036 28.863 29.460 -1.054 0.000 1.257 20 W HN 0.444 nan 8.180 nan 0.000 0.554 21 K N 2.108 122.272 120.400 -0.395 0.000 3.553 21 K HA -0.187 4.148 4.320 0.024 0.000 0.303 21 K C 0.294 176.762 176.600 -0.220 0.000 1.327 21 K CA 1.027 57.062 56.287 -0.420 0.000 0.983 21 K CB -1.872 30.196 32.500 -0.719 0.000 1.275 21 K HN 0.363 nan 8.250 nan 0.000 0.453 22 S N 2.488 118.107 115.700 -0.135 0.000 2.465 22 S HA 0.201 4.686 4.470 0.024 0.000 0.280 22 S C -2.152 172.424 174.600 -0.041 0.000 1.232 22 S CA -0.805 57.348 58.200 -0.078 0.000 1.066 22 S CB 0.585 63.759 63.200 -0.043 0.000 0.929 22 S HN 0.001 nan 8.310 nan 0.000 0.494 23 P HA 0.114 nan 4.420 nan 0.000 0.269 23 P C -1.700 175.599 177.300 -0.003 0.000 1.209 23 P CA -1.347 61.739 63.100 -0.023 0.000 0.776 23 P CB 0.176 31.857 31.700 -0.032 0.000 0.876 24 P HA -0.128 nan 4.420 nan 0.000 0.220 24 P C 1.275 178.581 177.300 0.010 0.000 1.148 24 P CA 1.624 64.737 63.100 0.021 0.000 0.803 24 P CB -0.322 31.396 31.700 0.031 0.000 0.782 25 G N -0.674 108.128 108.800 0.003 0.000 2.920 25 G HA2 -0.110 3.865 3.960 0.024 0.000 0.208 25 G HA3 -0.110 3.865 3.960 0.024 0.000 0.208 25 G C 1.471 176.366 174.900 -0.008 0.000 1.159 25 G CA 0.234 45.333 45.100 -0.002 0.000 0.784 25 G HN 0.240 nan 8.290 nan 0.000 0.535 26 Q N -0.763 119.030 119.800 -0.012 0.000 2.245 26 Q HA 0.185 4.540 4.340 0.024 0.000 0.250 26 Q C 2.231 178.219 176.000 -0.021 0.000 0.830 26 Q CA 0.005 55.797 55.803 -0.019 0.000 0.950 26 Q CB 0.470 29.192 28.738 -0.027 0.000 1.124 26 Q HN 0.325 nan 8.270 nan 0.000 0.502 27 V N 1.132 121.038 119.914 -0.013 0.000 2.719 27 V HA -0.142 3.993 4.120 0.024 0.000 0.252 27 V C 1.810 177.896 176.094 -0.014 0.000 1.065 27 V CA 1.977 64.269 62.300 -0.014 0.000 1.086 27 V CB -0.142 31.684 31.823 0.006 0.000 0.700 27 V HN 0.311 nan 8.190 nan 0.000 0.467 28 T N 0.031 114.580 114.554 -0.008 0.000 2.708 28 T HA -0.233 4.131 4.350 0.024 0.000 0.266 28 T C 1.741 176.429 174.700 -0.020 0.000 1.037 28 T CA 2.016 64.110 62.100 -0.010 0.000 1.146 28 T CB -0.212 68.654 68.868 -0.005 0.000 0.865 28 T HN 0.735 nan 8.240 nan 0.000 0.435 29 E N 1.029 121.217 120.200 -0.021 0.000 2.077 29 E HA -0.125 4.240 4.350 0.024 0.000 0.193 29 E C 2.382 178.958 176.600 -0.040 0.000 0.989 29 E CA 1.030 57.414 56.400 -0.026 0.000 0.800 29 E CB -0.247 29.440 29.700 -0.022 0.000 0.746 29 E HN 0.462 nan 8.360 nan 0.000 0.452 30 A N 0.613 123.404 122.820 -0.048 0.000 1.883 30 A HA -0.147 4.187 4.320 0.024 0.000 0.217 30 A C 2.415 179.934 177.584 -0.107 0.000 1.186 30 A CA 1.628 53.619 52.037 -0.076 0.000 0.624 30 A CB -0.701 18.253 19.000 -0.076 0.000 0.822 30 A HN 0.242 nan 8.150 nan 0.000 0.444 31 V N -0.038 119.826 119.914 -0.082 0.000 2.427 31 V HA -0.239 3.896 4.120 0.024 0.000 0.248 31 V C 2.412 178.463 176.094 -0.072 0.000 1.051 31 V CA 2.240 64.487 62.300 -0.087 0.000 1.048 31 V CB -0.670 31.126 31.823 -0.045 0.000 0.666 31 V HN 0.538 nan 8.190 nan 0.000 0.456 32 K N -0.165 120.205 120.400 -0.049 0.000 2.032 32 K HA -0.155 4.180 4.320 0.024 0.000 0.209 32 K C 2.096 178.671 176.600 -0.042 0.000 1.048 32 K CA 1.550 57.816 56.287 -0.036 0.000 0.927 32 K CB -0.485 32.000 32.500 -0.025 0.000 0.712 32 K HN 0.302 nan 8.250 nan 0.000 0.441 33 V N 1.402 121.286 119.914 -0.050 0.000 2.295 33 V HA -0.291 3.844 4.120 0.024 0.000 0.246 33 V C 2.360 178.420 176.094 -0.057 0.000 1.049 33 V CA 2.071 64.346 62.300 -0.043 0.000 1.024 33 V CB -0.744 31.054 31.823 -0.040 0.000 0.648 33 V HN 0.401 nan 8.190 nan 0.000 0.447 34 A N -0.017 122.722 122.820 -0.136 0.000 1.865 34 A HA -0.232 4.102 4.320 0.024 0.000 0.217 34 A C 2.178 179.747 177.584 -0.025 0.000 1.191 34 A CA 2.269 54.173 52.037 -0.221 0.000 0.623 34 A CB -0.626 18.014 19.000 -0.600 0.000 0.826 34 A HN 0.514 nan 8.150 nan 0.000 0.444 35 I N -0.231 120.315 120.570 -0.041 0.000 2.226 35 I HA -0.240 3.945 4.170 0.024 0.000 0.245 35 I C 1.819 177.918 176.117 -0.029 0.000 1.100 35 I CA 1.469 62.762 61.300 -0.012 0.000 1.374 35 I CB -0.505 37.491 38.000 -0.007 0.000 1.057 35 I HN 0.252 nan 8.210 nan 0.000 0.413 36 D N 0.435 120.819 120.400 -0.026 0.000 2.149 36 D HA -0.135 4.519 4.640 0.024 0.000 0.198 36 D C 2.009 178.289 176.300 -0.032 0.000 0.990 36 D CA 1.562 55.549 54.000 -0.022 0.000 0.839 36 D CB -0.105 40.687 40.800 -0.013 0.000 0.948 36 D HN 0.375 nan 8.370 nan 0.000 0.460 37 V N -3.888 116.001 119.914 -0.042 0.000 3.596 37 V HA 0.581 4.715 4.120 0.024 0.000 0.289 37 V C 1.293 177.219 176.094 -0.280 0.000 1.336 37 V CA 0.744 63.006 62.300 -0.062 0.000 1.137 37 V CB 0.400 32.238 31.823 0.026 0.000 0.966 37 V HN 0.220 nan 8.190 nan 0.000 0.428 38 G N -1.151 107.432 108.800 -0.361 0.000 2.296 38 G HA2 -0.195 3.780 3.960 0.024 0.000 0.188 38 G HA3 -0.195 3.780 3.960 0.024 0.000 0.188 38 G C -0.227 174.224 174.900 -0.749 0.000 1.000 38 G CA -0.138 44.620 45.100 -0.571 0.000 0.672 38 G HN 0.479 nan 8.290 nan 0.000 0.483 39 Y N 1.066 120.888 120.300 -0.797 0.000 2.597 39 Y HA 0.520 5.085 4.550 0.024 0.000 0.336 39 Y C 1.795 177.653 175.900 -0.070 0.000 1.216 39 Y CA 0.246 58.145 58.100 -0.335 0.000 1.463 39 Y CB 0.631 38.998 38.460 -0.156 0.000 1.303 39 Y HN -0.009 nan 8.280 nan 0.000 0.576 40 R N 0.463 121.113 120.500 0.251 0.000 2.469 40 R HA 0.060 4.415 4.340 0.024 0.000 0.250 40 R C -0.526 175.974 176.300 0.334 0.000 0.909 40 R CA 0.038 56.276 56.100 0.231 0.000 1.050 40 R CB 0.168 30.583 30.300 0.192 0.000 1.256 40 R HN 0.775 nan 8.270 nan 0.000 0.550 41 H N 0.684 119.913 119.070 0.265 0.000 2.547 41 H HA 0.416 4.986 4.556 0.024 0.000 0.342 41 H C -0.938 174.545 175.328 0.258 0.000 1.048 41 H CA -0.650 55.571 56.048 0.288 0.000 1.204 41 H CB 1.160 31.072 29.762 0.250 0.000 1.493 41 H HN -0.202 nan 8.280 nan 0.000 0.511 42 I N 4.363 125.192 120.570 0.432 0.000 2.465 42 I HA 0.115 4.300 4.170 0.024 0.000 0.291 42 I C -0.412 175.885 176.117 0.300 0.000 1.014 42 I CA -0.606 60.830 61.300 0.226 0.000 1.093 42 I CB 1.458 39.541 38.000 0.138 0.000 1.267 42 I HN 0.736 nan 8.210 nan 0.000 0.431 43 D N 5.077 125.597 120.400 0.200 0.000 2.280 43 D HA 0.549 5.204 4.640 0.024 0.000 0.236 43 D C -0.866 175.581 176.300 0.244 0.000 1.082 43 D CA 0.118 54.264 54.000 0.245 0.000 0.834 43 D CB 1.013 41.944 40.800 0.219 0.000 1.100 43 D HN 0.524 nan 8.370 nan 0.000 0.486 44 C N 2.760 122.178 119.300 0.196 0.000 2.973 44 C HA 1.048 5.523 4.460 0.024 0.000 0.329 44 C C -0.439 174.503 174.990 -0.080 0.000 1.327 44 C CA -0.590 58.527 59.018 0.164 0.000 1.632 44 C CB 1.011 28.815 27.740 0.106 0.000 2.098 44 C HN 0.804 nan 8.230 nan 0.000 0.469 45 A N -0.791 121.848 122.820 -0.302 0.000 2.594 45 A HA 0.582 4.916 4.320 0.024 0.000 0.296 45 A C -0.093 177.324 177.584 -0.278 0.000 1.061 45 A CA -0.253 51.481 52.037 -0.504 0.000 0.689 45 A CB 0.200 18.495 19.000 -1.175 0.000 1.280 45 A HN 1.075 nan 8.150 nan 0.000 0.406 46 H N 1.390 120.362 119.070 -0.164 0.000 2.387 46 H HA -0.110 4.461 4.556 0.025 0.000 0.299 46 H C 1.602 176.806 175.328 -0.208 0.000 1.099 46 H CA 3.087 59.074 56.048 -0.101 0.000 1.315 46 H CB 0.314 30.047 29.762 -0.048 0.000 1.380 46 H HN 0.465 nan 8.280 nan 0.000 0.513 47 V N 0.196 119.811 119.914 -0.499 0.000 2.913 47 V HA -0.208 3.926 4.120 0.024 0.000 0.260 47 V C 1.270 177.219 176.094 -0.243 0.000 1.098 47 V CA 1.314 63.089 62.300 -0.875 0.000 1.121 47 V CB -0.786 30.212 31.823 -1.375 0.000 0.714 47 V HN 0.513 nan 8.190 nan 0.000 0.487 48 Y N 0.339 120.577 120.300 -0.103 0.000 2.509 48 Y HA 0.034 4.600 4.550 0.026 0.000 0.293 48 Y C 1.912 177.846 175.900 0.057 0.000 1.133 48 Y CA 0.082 58.222 58.100 0.067 0.000 1.283 48 Y CB -0.814 37.733 38.460 0.145 0.000 1.001 48 Y HN 0.479 nan 8.280 nan 0.000 0.555 49 Q N -0.405 119.465 119.800 0.116 0.000 2.424 49 Q HA -0.255 4.099 4.340 0.024 0.000 0.234 49 Q C -0.015 176.046 176.000 0.102 0.000 0.748 49 Q CA 0.877 56.730 55.803 0.084 0.000 1.286 49 Q CB -2.044 26.769 28.738 0.125 0.000 1.494 49 Q HN 0.658 nan 8.270 nan 0.000 0.683 50 N N -1.291 117.488 118.700 0.131 0.000 2.241 50 N HA 0.104 4.858 4.740 0.024 0.000 0.238 50 N C 0.562 176.134 175.510 0.103 0.000 1.244 50 N CA -0.045 53.072 53.050 0.112 0.000 0.880 50 N CB 0.348 38.905 38.487 0.117 0.000 1.179 50 N HN 0.216 nan 8.380 nan 0.000 0.513 51 E N 0.380 120.640 120.200 0.101 0.000 2.150 51 E HA -0.155 4.209 4.350 0.024 0.000 0.193 51 E C 0.982 177.618 176.600 0.060 0.000 0.985 51 E CA 0.716 57.167 56.400 0.086 0.000 0.814 51 E CB -0.041 29.712 29.700 0.089 0.000 0.752 51 E HN 0.348 nan 8.360 nan 0.000 0.466 52 N N 1.356 120.093 118.700 0.061 0.000 2.069 52 N HA -0.200 4.554 4.740 0.024 0.000 0.191 52 N C 1.466 176.995 175.510 0.031 0.000 1.031 52 N CA 1.521 54.597 53.050 0.042 0.000 0.852 52 N CB 0.065 38.579 38.487 0.045 0.000 1.018 52 N HN 0.061 nan 8.380 nan 0.000 0.423 53 E N -0.647 119.575 120.200 0.037 0.000 2.107 53 E HA -0.031 4.334 4.350 0.024 0.000 0.191 53 E C 2.077 178.691 176.600 0.022 0.000 0.982 53 E CA 0.594 57.010 56.400 0.027 0.000 0.809 53 E CB -0.212 29.506 29.700 0.028 0.000 0.756 53 E HN 0.113 nan 8.360 nan 0.000 0.459 54 V N 0.671 120.606 119.914 0.034 0.000 2.287 54 V HA -0.237 3.898 4.120 0.024 0.000 0.248 54 V C 2.263 178.365 176.094 0.013 0.000 1.053 54 V CA 2.093 64.410 62.300 0.028 0.000 1.027 54 V CB -1.109 30.744 31.823 0.051 0.000 0.646 54 V HN 0.458 nan 8.190 nan 0.000 0.447 55 G N -0.413 108.394 108.800 0.011 0.000 2.422 55 G HA2 -0.202 3.773 3.960 0.024 0.000 0.218 55 G HA3 -0.202 3.773 3.960 0.024 0.000 0.218 55 G C 1.670 176.566 174.900 -0.008 0.000 1.146 55 G CA 1.142 46.239 45.100 -0.005 0.000 0.769 55 G HN 0.382 nan 8.290 nan 0.000 0.547 56 V N 1.561 121.474 119.914 -0.001 0.000 2.332 56 V HA -0.199 3.935 4.120 0.024 0.000 0.248 56 V C 3.326 179.416 176.094 -0.007 0.000 1.055 56 V CA 2.155 64.453 62.300 -0.003 0.000 1.038 56 V CB -0.905 30.918 31.823 0.001 0.000 0.651 56 V HN 0.491 nan 8.190 nan 0.000 0.450 57 A N -0.144 122.672 122.820 -0.007 0.000 1.877 57 A HA -0.176 4.158 4.320 0.024 0.000 0.216 57 A C 2.177 179.754 177.584 -0.013 0.000 1.186 57 A CA 1.990 54.021 52.037 -0.011 0.000 0.620 57 A CB -0.554 18.438 19.000 -0.014 0.000 0.822 57 A HN 0.502 nan 8.150 nan 0.000 0.443 58 I N -0.808 119.754 120.570 -0.013 0.000 2.163 58 I HA -0.317 3.867 4.170 0.024 0.000 0.243 58 I C 2.802 178.906 176.117 -0.021 0.000 1.085 58 I CA 1.962 63.251 61.300 -0.018 0.000 1.347 58 I CB -0.345 37.640 38.000 -0.026 0.000 1.044 58 I HN 0.415 nan 8.210 nan 0.000 0.408 59 Q N 1.150 120.937 119.800 -0.023 0.000 2.084 59 Q HA -0.269 4.086 4.340 0.024 0.000 0.202 59 Q C 2.057 178.048 176.000 -0.015 0.000 0.978 59 Q CA 1.962 57.751 55.803 -0.022 0.000 0.844 59 Q CB -0.253 28.473 28.738 -0.021 0.000 0.898 59 Q HN 0.497 nan 8.270 nan 0.000 0.426 60 E N -0.635 119.558 120.200 -0.012 0.000 2.077 60 E HA -0.213 4.152 4.350 0.024 0.000 0.193 60 E C 1.445 178.040 176.600 -0.009 0.000 0.989 60 E CA 1.029 57.423 56.400 -0.010 0.000 0.800 60 E CB 0.083 29.778 29.700 -0.008 0.000 0.746 60 E HN 0.153 nan 8.360 nan 0.000 0.452 61 K N 0.470 120.864 120.400 -0.010 0.000 2.155 61 K HA -0.061 4.274 4.320 0.024 0.000 0.203 61 K C 2.295 178.891 176.600 -0.006 0.000 1.052 61 K CA 0.537 56.819 56.287 -0.007 0.000 0.948 61 K CB -0.254 32.241 32.500 -0.007 0.000 0.728 61 K HN 0.283 nan 8.250 nan 0.000 0.448 62 L N 0.282 121.500 121.223 -0.009 0.000 2.056 62 L HA -0.108 4.247 4.340 0.024 0.000 0.207 62 L C 2.798 179.665 176.870 -0.006 0.000 1.078 62 L CA 1.136 55.971 54.840 -0.008 0.000 0.749 62 L CB -0.364 41.685 42.059 -0.016 0.000 0.901 62 L HN 0.151 nan 8.230 nan 0.000 0.433 63 R N 0.454 120.949 120.500 -0.008 0.000 2.081 63 R HA -0.182 4.173 4.340 0.024 0.000 0.235 63 R C 2.032 178.330 176.300 -0.004 0.000 1.131 63 R CA 1.565 57.661 56.100 -0.006 0.000 0.960 63 R CB -0.070 30.226 30.300 -0.006 0.000 0.856 63 R HN 0.410 nan 8.270 nan 0.000 0.436 64 E N 0.279 120.477 120.200 -0.004 0.000 2.409 64 E HA -0.143 4.222 4.350 0.024 0.000 0.198 64 E C -0.060 176.539 176.600 -0.001 0.000 1.024 64 E CA 0.366 56.764 56.400 -0.002 0.000 0.861 64 E CB 0.175 29.873 29.700 -0.003 0.000 0.788 64 E HN 0.293 nan 8.360 nan 0.000 0.521 65 Q N -1.188 118.611 119.800 -0.000 0.000 2.494 65 Q HA -0.211 4.143 4.340 0.024 0.000 0.272 65 Q C 0.908 176.909 176.000 0.002 0.000 1.145 65 Q CA 0.251 56.055 55.803 0.002 0.000 0.943 65 Q CB -1.971 26.769 28.738 0.002 0.000 1.338 65 Q HN 0.212 nan 8.270 nan 0.000 0.492 66 V N -1.193 118.721 119.914 0.001 0.000 2.515 66 V HA -0.043 4.092 4.120 0.024 0.000 0.250 66 V C 0.958 177.054 176.094 0.004 0.000 1.058 66 V CA 1.772 64.072 62.300 0.001 0.000 1.064 66 V CB 0.559 32.380 31.823 -0.002 0.000 0.675 66 V HN 0.352 nan 8.190 nan 0.000 0.461 67 V N -1.004 118.914 119.914 0.007 0.000 3.147 67 V HA 0.457 4.592 4.120 0.024 0.000 0.306 67 V C -1.053 175.049 176.094 0.014 0.000 1.209 67 V CA -1.073 61.235 62.300 0.014 0.000 1.023 67 V CB 2.637 34.471 31.823 0.019 0.000 1.059 67 V HN 0.266 nan 8.190 nan 0.000 0.435 68 K N 1.711 122.124 120.400 0.021 0.000 2.098 68 K HA 0.477 4.811 4.320 0.024 0.000 0.258 68 K C 0.655 177.273 176.600 0.030 0.000 0.973 68 K CA -0.677 55.624 56.287 0.023 0.000 0.898 68 K CB 1.384 33.900 32.500 0.027 0.000 1.057 68 K HN 0.588 nan 8.250 nan 0.000 0.447 69 R N 2.066 122.583 120.500 0.028 0.000 2.105 69 R HA -0.168 4.187 4.340 0.024 0.000 0.239 69 R C 1.559 177.903 176.300 0.074 0.000 1.135 69 R CA 2.014 58.128 56.100 0.024 0.000 0.967 69 R CB -0.161 30.151 30.300 0.020 0.000 0.861 69 R HN 0.754 nan 8.270 nan 0.000 0.442 70 E N 0.368 120.625 120.200 0.095 0.000 2.265 70 E HA -0.207 4.158 4.350 0.024 0.000 0.196 70 E C 0.977 177.638 176.600 0.102 0.000 0.996 70 E CA 1.384 57.850 56.400 0.111 0.000 0.832 70 E CB -0.206 29.537 29.700 0.073 0.000 0.756 70 E HN 0.598 nan 8.360 nan 0.000 0.491 71 E N 0.526 120.775 120.200 0.083 0.000 2.371 71 E HA 0.152 4.516 4.350 0.024 0.000 0.194 71 E C 0.521 177.191 176.600 0.118 0.000 1.012 71 E CA -0.069 56.384 56.400 0.089 0.000 0.860 71 E CB 0.262 29.999 29.700 0.062 0.000 0.811 71 E HN 0.207 nan 8.360 nan 0.000 0.502 72 L N 0.605 121.891 121.223 0.106 0.000 2.379 72 L HA 0.342 4.697 4.340 0.024 0.000 0.269 72 L C -0.536 176.431 176.870 0.161 0.000 1.084 72 L CA -0.615 54.299 54.840 0.124 0.000 0.802 72 L CB 0.825 42.915 42.059 0.051 0.000 1.175 72 L HN -0.024 nan 8.230 nan 0.000 0.448 73 F N 3.812 123.801 119.950 0.065 0.000 2.646 73 F HA 0.456 4.997 4.527 0.024 0.000 0.364 73 F C -0.624 175.205 175.800 0.049 0.000 1.137 73 F CA -0.685 57.330 58.000 0.026 0.000 1.085 73 F CB 0.693 39.671 39.000 -0.038 0.000 1.331 73 F HN 0.096 nan 8.300 nan 0.000 0.472 74 I N 6.608 127.100 120.570 -0.130 0.000 2.354 74 I HA 0.401 4.585 4.170 0.024 0.000 0.292 74 I C -0.440 175.643 176.117 -0.057 0.000 0.989 74 I CA -0.949 60.342 61.300 -0.015 0.000 1.188 74 I CB 1.250 39.198 38.000 -0.087 0.000 1.342 74 I HN 0.119 nan 8.210 nan 0.000 0.457 75 V N 5.252 125.239 119.914 0.121 0.000 2.513 75 V HA 0.655 4.790 4.120 0.024 0.000 0.299 75 V C 0.178 176.343 176.094 0.118 0.000 1.035 75 V CA -0.318 62.064 62.300 0.137 0.000 0.889 75 V CB 1.859 33.843 31.823 0.268 0.000 0.988 75 V HN 0.913 nan 8.190 nan 0.000 0.440 76 S N 3.554 119.338 115.700 0.140 0.000 2.806 76 S HA 0.784 5.268 4.470 0.024 0.000 0.306 76 S C -1.512 173.173 174.600 0.142 0.000 1.167 76 S CA -0.817 57.468 58.200 0.142 0.000 0.847 76 S CB 2.058 65.346 63.200 0.148 0.000 1.216 76 S HN 0.723 nan 8.310 nan 0.000 0.532 77 K N 1.044 121.462 120.400 0.031 0.000 2.525 77 K HA 0.432 4.767 4.320 0.024 0.000 0.254 77 K C -1.742 174.771 176.600 -0.145 0.000 0.934 77 K CA -0.752 55.379 56.287 -0.261 0.000 0.802 77 K CB 1.934 34.162 32.500 -0.454 0.000 1.295 77 K HN 0.434 nan 8.250 nan 0.000 0.433 78 L N 3.547 124.499 121.223 -0.451 0.000 2.369 78 L HA 0.212 4.567 4.340 0.024 0.000 0.279 78 L C -0.197 176.773 176.870 0.167 0.000 1.108 78 L CA -0.011 54.740 54.840 -0.147 0.000 0.852 78 L CB 0.188 42.045 42.059 -0.337 0.000 1.169 78 L HN 0.644 nan 8.230 nan 0.000 0.452 79 W N 5.787 127.186 121.300 0.165 0.000 2.126 79 W HA 0.061 4.742 4.660 0.035 0.000 0.346 79 W C 0.822 177.416 176.519 0.126 0.000 1.279 79 W CA -0.825 56.605 57.345 0.142 0.000 1.259 79 W CB 1.210 30.721 29.460 0.085 0.000 1.133 79 W HN 0.662 nan 8.180 nan 0.000 0.592 80 C N 1.389 119.594 119.300 -1.826 0.000 2.419 80 C HA -0.194 4.281 4.460 0.024 0.000 0.281 80 C C 2.466 176.829 174.990 -1.044 0.000 1.336 80 C CA 1.810 59.779 59.018 -1.749 0.000 1.770 80 C CB -1.760 24.164 27.740 -3.028 0.000 1.929 80 C HN 0.733 nan 8.230 nan 0.000 0.509 81 T N -3.290 110.899 114.554 -0.608 0.000 3.194 81 T HA 0.026 4.390 4.350 0.024 0.000 0.251 81 T C 0.479 174.926 174.700 -0.422 0.000 1.132 81 T CA 0.647 62.552 62.100 -0.325 0.000 1.028 81 T CB -0.566 68.224 68.868 -0.130 0.000 0.976 81 T HN 0.638 nan 8.240 nan 0.000 0.535 82 Y N -0.552 119.778 120.300 0.049 0.000 2.706 82 Y HA 0.409 4.974 4.550 0.024 0.000 0.255 82 Y C 1.676 177.665 175.900 0.148 0.000 1.163 82 Y CA -1.294 56.874 58.100 0.113 0.000 1.174 82 Y CB -0.330 38.205 38.460 0.124 0.000 1.200 82 Y HN 0.409 nan 8.280 nan 0.000 0.544 83 H N 0.067 119.145 119.070 0.013 0.000 2.521 83 H HA -0.021 4.542 4.556 0.011 0.000 0.286 83 H C 0.212 175.562 175.328 0.036 0.000 1.034 83 H CA 0.129 56.181 56.048 0.007 0.000 1.278 83 H CB 0.509 30.244 29.762 -0.046 0.000 1.386 83 H HN 0.335 nan 8.280 nan 0.000 0.567 84 E N 1.901 122.198 120.200 0.162 0.000 2.414 84 E HA -0.071 4.294 4.350 0.024 0.000 0.263 84 E C 1.189 177.842 176.600 0.088 0.000 1.000 84 E CA 0.041 56.504 56.400 0.105 0.000 0.914 84 E CB 0.947 30.700 29.700 0.088 0.000 0.948 84 E HN 0.512 nan 8.360 nan 0.000 0.444 85 K N 1.997 122.434 120.400 0.062 0.000 2.147 85 K HA -0.101 4.234 4.320 0.024 0.000 0.205 85 K C 1.552 178.179 176.600 0.045 0.000 1.049 85 K CA 1.689 58.002 56.287 0.043 0.000 0.936 85 K CB -0.294 32.224 32.500 0.031 0.000 0.722 85 K HN 0.468 nan 8.250 nan 0.000 0.446 86 G N 0.344 109.175 108.800 0.052 0.000 2.848 86 G HA2 0.025 4.000 3.960 0.024 0.000 0.208 86 G HA3 0.025 4.000 3.960 0.024 0.000 0.208 86 G C 1.162 176.104 174.900 0.070 0.000 1.152 86 G CA 0.266 45.396 45.100 0.050 0.000 0.789 86 G HN 0.269 nan 8.290 nan 0.000 0.531 87 L N -0.313 120.970 121.223 0.101 0.000 2.609 87 L HA 0.163 4.517 4.340 0.024 0.000 0.230 87 L C 2.443 179.397 176.870 0.140 0.000 1.087 87 L CA -0.108 54.825 54.840 0.155 0.000 0.874 87 L CB 0.334 42.542 42.059 0.248 0.000 1.114 87 L HN -0.003 nan 8.230 nan 0.000 0.488 88 V N 0.695 120.669 119.914 0.100 0.000 2.295 88 V HA -0.303 3.832 4.120 0.024 0.000 0.246 88 V C 2.581 178.698 176.094 0.039 0.000 1.049 88 V CA 1.960 64.309 62.300 0.082 0.000 1.024 88 V CB -0.390 31.463 31.823 0.049 0.000 0.648 88 V HN 0.419 nan 8.190 nan 0.000 0.447 89 K N 0.118 120.524 120.400 0.010 0.000 2.026 89 K HA -0.153 4.182 4.320 0.024 0.000 0.208 89 K C 2.164 178.731 176.600 -0.056 0.000 1.048 89 K CA 1.676 57.945 56.287 -0.030 0.000 0.929 89 K CB -0.614 31.870 32.500 -0.027 0.000 0.713 89 K HN 0.498 nan 8.250 nan 0.000 0.439 90 G N 0.289 109.070 108.800 -0.031 0.000 2.422 90 G HA2 -0.242 3.733 3.960 0.024 0.000 0.218 90 G HA3 -0.242 3.733 3.960 0.024 0.000 0.218 90 G C 1.539 176.360 174.900 -0.132 0.000 1.146 90 G CA 0.900 45.969 45.100 -0.051 0.000 0.769 90 G HN 0.440 nan 8.290 nan 0.000 0.547 91 A N -0.049 122.663 122.820 -0.179 0.000 1.902 91 A HA -0.118 4.217 4.320 0.024 0.000 0.217 91 A C 2.591 180.012 177.584 -0.272 0.000 1.181 91 A CA 1.808 53.602 52.037 -0.405 0.000 0.623 91 A CB -1.230 17.464 19.000 -0.511 0.000 0.818 91 A HN 0.504 nan 8.150 nan 0.000 0.443 92 C N -1.131 118.055 119.300 -0.191 0.000 2.432 92 C HA -0.117 4.358 4.460 0.024 0.000 0.277 92 C C 2.813 177.611 174.990 -0.320 0.000 1.249 92 C CA 1.830 60.602 59.018 -0.409 0.000 1.725 92 C CB -1.026 26.440 27.740 -0.457 0.000 2.028 92 C HN 0.699 nan 8.230 nan 0.000 0.477 93 Q N 1.251 120.924 119.800 -0.211 0.000 2.124 93 Q HA -0.172 4.183 4.340 0.024 0.000 0.202 93 Q C 2.137 178.054 176.000 -0.139 0.000 0.977 93 Q CA 2.182 57.892 55.803 -0.156 0.000 0.850 93 Q CB -0.380 28.295 28.738 -0.106 0.000 0.901 93 Q HN 0.659 nan 8.270 nan 0.000 0.429 94 K N -0.701 119.605 120.400 -0.155 0.000 2.057 94 K HA -0.065 4.269 4.320 0.024 0.000 0.207 94 K C 1.944 178.485 176.600 -0.098 0.000 1.049 94 K CA 2.142 58.355 56.287 -0.123 0.000 0.931 94 K CB -0.908 31.481 32.500 -0.184 0.000 0.714 94 K HN 0.246 nan 8.250 nan 0.000 0.440 95 T N 1.385 115.853 114.554 -0.144 0.000 2.684 95 T HA -0.091 4.274 4.350 0.024 0.000 0.267 95 T C 1.702 176.340 174.700 -0.104 0.000 1.036 95 T CA 1.613 63.661 62.100 -0.087 0.000 1.148 95 T CB -0.233 68.572 68.868 -0.106 0.000 0.863 95 T HN 0.140 nan 8.240 nan 0.000 0.436 96 L N 0.605 121.733 121.223 -0.158 0.000 2.042 96 L HA -0.123 4.231 4.340 0.024 0.000 0.210 96 L C 2.873 179.686 176.870 -0.095 0.000 1.076 96 L CA 1.094 55.848 54.840 -0.144 0.000 0.749 96 L CB -0.540 41.424 42.059 -0.158 0.000 0.893 96 L HN 0.229 nan 8.230 nan 0.000 0.432 97 S N -0.497 115.158 115.700 -0.075 0.000 2.368 97 S HA -0.177 4.307 4.470 0.024 0.000 0.225 97 S C 1.533 176.117 174.600 -0.026 0.000 1.030 97 S CA 1.344 59.517 58.200 -0.046 0.000 0.999 97 S CB -0.257 62.922 63.200 -0.034 0.000 0.844 97 S HN 0.432 nan 8.310 nan 0.000 0.459 98 D N 1.257 121.649 120.400 -0.012 0.000 2.117 98 D HA -0.032 4.623 4.640 0.024 0.000 0.198 98 D C 1.772 178.072 176.300 -0.001 0.000 0.982 98 D CA 0.626 54.634 54.000 0.013 0.000 0.828 98 D CB -0.333 40.498 40.800 0.052 0.000 0.967 98 D HN 0.276 nan 8.370 nan 0.000 0.464 99 L N 0.148 121.357 121.223 -0.022 0.000 2.478 99 L HA -0.053 4.302 4.340 0.024 0.000 0.223 99 L C -0.239 176.602 176.870 -0.049 0.000 1.140 99 L CA 0.602 55.422 54.840 -0.032 0.000 0.842 99 L CB -0.004 42.027 42.059 -0.047 0.000 0.953 99 L HN -0.127 nan 8.230 nan 0.000 0.452 100 K N 0.107 120.475 120.400 -0.054 0.000 3.200 100 K HA -0.131 4.203 4.320 0.024 0.000 0.272 100 K C -0.764 175.785 176.600 -0.085 0.000 1.150 100 K CA 0.663 56.917 56.287 -0.055 0.000 0.801 100 K CB -2.667 29.808 32.500 -0.041 0.000 1.269 100 K HN 0.344 nan 8.250 nan 0.000 0.500 101 L N -0.191 120.962 121.223 -0.116 0.000 2.319 101 L HA 0.407 4.762 4.340 0.024 0.000 0.267 101 L C 1.137 177.920 176.870 -0.146 0.000 1.011 101 L CA -0.860 53.874 54.840 -0.177 0.000 0.818 101 L CB 1.174 43.078 42.059 -0.259 0.000 1.316 101 L HN -0.099 nan 8.230 nan 0.000 0.432 102 D N -0.342 119.972 120.400 -0.143 0.000 2.379 102 D HA 0.104 4.759 4.640 0.024 0.000 0.208 102 D C -0.753 175.585 176.300 0.062 0.000 1.065 102 D CA 0.751 54.733 54.000 -0.030 0.000 0.848 102 D CB 0.640 41.466 40.800 0.043 0.000 0.949 102 D HN 0.424 nan 8.370 nan 0.000 0.509 103 Y N -1.735 118.493 120.300 -0.120 0.000 2.641 103 Y HA 0.491 5.055 4.550 0.023 0.000 0.333 103 Y C -1.793 174.003 175.900 -0.173 0.000 1.174 103 Y CA -1.375 56.634 58.100 -0.151 0.000 1.057 103 Y CB 0.573 38.948 38.460 -0.143 0.000 1.322 103 Y HN -0.354 nan 8.280 nan 0.000 0.457 104 L N 2.764 123.927 121.223 -0.099 0.000 2.334 104 L HA 0.383 4.738 4.340 0.024 0.000 0.275 104 L C 0.388 177.219 176.870 -0.064 0.000 1.036 104 L CA -0.671 54.064 54.840 -0.176 0.000 0.807 104 L CB 1.346 43.296 42.059 -0.182 0.000 1.231 104 L HN 0.832 nan 8.230 nan 0.000 0.438 105 D N 1.329 121.560 120.400 -0.281 0.000 2.183 105 D HA 0.005 4.660 4.640 0.024 0.000 0.203 105 D C -0.033 176.001 176.300 -0.443 0.000 0.969 105 D CA 1.400 55.081 54.000 -0.531 0.000 0.842 105 D CB 0.612 40.545 40.800 -1.445 0.000 0.957 105 D HN 0.089 nan 8.370 nan 0.000 0.484 106 L N -0.216 120.854 121.223 -0.255 0.000 2.526 106 L HA 0.322 4.677 4.340 0.024 0.000 0.263 106 L C -2.107 174.823 176.870 0.100 0.000 0.943 106 L CA -0.884 53.947 54.840 -0.015 0.000 0.859 106 L CB 2.159 44.306 42.059 0.147 0.000 1.313 106 L HN -0.239 nan 8.230 nan 0.000 0.406 107 Y N 5.061 125.322 120.300 -0.066 0.000 2.361 107 Y HA 0.740 5.305 4.550 0.024 0.000 0.337 107 Y C -1.478 174.391 175.900 -0.051 0.000 0.965 107 Y CA -1.119 56.938 58.100 -0.073 0.000 1.091 107 Y CB 1.533 39.932 38.460 -0.102 0.000 1.182 107 Y HN 0.577 nan 8.280 nan 0.000 0.450 108 L N 6.562 127.616 121.223 -0.281 0.000 2.334 108 L HA 0.534 4.888 4.340 0.024 0.000 0.276 108 L C -0.335 176.309 176.870 -0.375 0.000 1.014 108 L CA -1.077 53.614 54.840 -0.248 0.000 0.815 108 L CB 1.994 43.947 42.059 -0.176 0.000 1.268 108 L HN 0.519 nan 8.230 nan 0.000 0.428 109 I N 1.805 122.247 120.570 -0.213 0.000 2.505 109 I HA -0.058 4.127 4.170 0.024 0.000 0.287 109 I C 1.316 177.436 176.117 0.006 0.000 1.104 109 I CA 0.181 61.410 61.300 -0.119 0.000 1.387 109 I CB 0.438 38.441 38.000 0.005 0.000 1.404 109 I HN 0.718 nan 8.210 nan 0.000 0.528 110 H N 5.751 124.771 119.070 -0.084 0.000 2.353 110 H HA -0.068 4.502 4.556 0.023 0.000 0.300 110 H C -0.311 174.847 175.328 -0.283 0.000 1.090 110 H CA 1.240 57.216 56.048 -0.119 0.000 1.327 110 H CB 0.426 30.220 29.762 0.054 0.000 1.383 110 H HN 0.542 nan 8.280 nan 0.000 0.508 111 W N -1.555 119.788 121.300 0.072 0.000 3.083 111 W HA 0.253 4.924 4.660 0.019 0.000 0.333 111 W C -1.804 174.684 176.519 -0.052 0.000 1.217 111 W CA -2.015 55.294 57.345 -0.059 0.000 1.170 111 W CB 1.246 30.475 29.460 -0.384 0.000 1.437 111 W HN -0.180 nan 8.180 nan 0.000 0.557 112 P HA -0.054 nan 4.420 nan 0.000 0.226 112 P C 0.536 177.713 177.300 -0.205 0.000 1.153 112 P CA 1.045 63.877 63.100 -0.446 0.000 0.777 112 P CB -0.014 31.023 31.700 -1.106 0.000 0.794 113 T N -1.520 112.818 114.554 -0.360 0.000 2.761 113 T HA 0.541 4.906 4.350 0.024 0.000 0.296 113 T C 0.683 174.822 174.700 -0.934 0.000 0.934 113 T CA -0.711 60.944 62.100 -0.741 0.000 1.091 113 T CB 1.095 69.377 68.868 -0.976 0.000 0.896 113 T HN 0.010 nan 8.240 nan 0.000 0.515 114 G N 2.811 111.259 108.800 -0.586 0.000 2.377 114 G HA2 0.574 4.548 3.960 0.024 0.000 0.299 114 G HA3 0.574 4.548 3.960 0.024 0.000 0.299 114 G C -0.963 173.905 174.900 -0.054 0.000 1.150 114 G CA -0.632 44.034 45.100 -0.724 0.000 0.847 114 G HN 0.587 nan 8.290 nan 0.000 0.501 115 F N -0.052 119.689 119.950 -0.350 0.000 2.556 115 F HA 0.509 5.046 4.527 0.016 0.000 0.327 115 F C 0.669 176.388 175.800 -0.135 0.000 1.059 115 F CA -2.128 55.760 58.000 -0.188 0.000 0.953 115 F CB 1.799 40.648 39.000 -0.252 0.000 1.227 115 F HN 0.349 nan 8.300 nan 0.000 0.478 116 K N 4.165 124.639 120.400 0.124 0.000 2.511 116 K HA 0.064 4.399 4.320 0.024 0.000 0.280 116 K C -2.417 174.203 176.600 0.033 0.000 1.008 116 K CA -0.981 55.336 56.287 0.050 0.000 1.050 116 K CB 0.192 32.709 32.500 0.028 0.000 0.889 116 K HN 0.234 nan 8.250 nan 0.000 0.484 117 P HA 0.186 nan 4.420 nan 0.000 0.272 117 P C -0.118 177.176 177.300 -0.011 0.000 1.230 117 P CA -0.091 62.982 63.100 -0.044 0.000 0.788 117 P CB 1.110 32.791 31.700 -0.031 0.000 0.949 118 G N 0.830 109.618 108.800 -0.020 0.000 2.356 118 G HA2 -0.033 3.941 3.960 0.024 0.000 0.288 118 G HA3 -0.033 3.941 3.960 0.024 0.000 0.288 118 G C 0.297 175.214 174.900 0.028 0.000 1.302 118 G CA -0.539 44.570 45.100 0.016 0.000 0.887 118 G HN 0.292 nan 8.290 nan 0.000 0.521 119 K N 0.014 120.425 120.400 0.018 0.000 2.103 119 K HA 0.021 4.355 4.320 0.024 0.000 0.204 119 K C 0.424 176.964 176.600 -0.099 0.000 1.052 119 K CA 0.755 57.032 56.287 -0.017 0.000 0.945 119 K CB -0.010 32.474 32.500 -0.027 0.000 0.722 119 K HN 0.419 nan 8.250 nan 0.000 0.443 120 E N 0.804 120.987 120.200 -0.028 0.000 2.316 120 E HA 0.009 4.373 4.350 0.024 0.000 0.275 120 E C 0.776 177.487 176.600 0.184 0.000 1.029 120 E CA -0.028 56.370 56.400 -0.003 0.000 0.871 120 E CB 0.439 30.177 29.700 0.065 0.000 1.022 120 E HN -0.001 nan 8.360 nan 0.000 0.418 121 F N 0.861 120.943 119.950 0.220 0.000 2.407 121 F HA 0.002 4.542 4.527 0.021 0.000 0.299 121 F C 0.956 176.993 175.800 0.394 0.000 1.097 121 F CA 0.468 58.654 58.000 0.309 0.000 1.422 121 F CB -0.095 38.920 39.000 0.024 0.000 1.067 121 F HN 0.284 nan 8.300 nan 0.000 0.539 122 F N 1.731 121.945 119.950 0.440 0.000 2.550 122 F HA 0.348 4.893 4.527 0.030 0.000 0.348 122 F C -2.313 173.506 175.800 0.032 0.000 1.219 122 F CA -2.927 55.196 58.000 0.206 0.000 1.203 122 F CB 0.257 39.335 39.000 0.130 0.000 1.436 122 F HN -0.276 nan 8.300 nan 0.000 0.541 123 P HA 0.166 nan 4.420 nan 0.000 0.271 123 P C -0.666 176.625 177.300 -0.016 0.000 1.220 123 P CA 0.181 63.309 63.100 0.047 0.000 0.768 123 P CB 1.475 33.196 31.700 0.035 0.000 0.848 124 L N 2.775 123.998 121.223 -0.001 0.000 2.346 124 L HA 0.381 4.736 4.340 0.024 0.000 0.274 124 L C 0.862 177.717 176.870 -0.026 0.000 1.007 124 L CA -1.082 53.745 54.840 -0.023 0.000 0.818 124 L CB 1.510 43.564 42.059 -0.009 0.000 1.284 124 L HN 0.368 nan 8.230 nan 0.000 0.424 125 D N -0.049 120.328 120.400 -0.037 0.000 2.398 125 D HA 0.029 4.684 4.640 0.024 0.000 0.247 125 D C 0.565 176.850 176.300 -0.025 0.000 1.227 125 D CA -0.410 53.572 54.000 -0.031 0.000 0.980 125 D CB 0.688 41.465 40.800 -0.038 0.000 1.106 125 D HN 0.522 nan 8.370 nan 0.000 0.493 126 E N -0.825 119.363 120.200 -0.021 0.000 2.333 126 E HA -0.090 4.274 4.350 0.024 0.000 0.198 126 E C 1.029 177.618 176.600 -0.020 0.000 1.007 126 E CA 0.654 57.043 56.400 -0.017 0.000 0.845 126 E CB 0.019 29.711 29.700 -0.015 0.000 0.766 126 E HN 0.297 nan 8.360 nan 0.000 0.507 127 S N -1.174 114.511 115.700 -0.025 0.000 2.556 127 S HA 0.158 4.643 4.470 0.024 0.000 0.216 127 S C 1.154 175.735 174.600 -0.032 0.000 0.970 127 S CA 0.508 58.692 58.200 -0.027 0.000 0.912 127 S CB 0.827 64.010 63.200 -0.028 0.000 0.790 127 S HN 0.504 nan 8.310 nan 0.000 0.504 128 G N 1.959 110.738 108.800 -0.034 0.000 2.175 128 G HA2 -0.207 3.767 3.960 0.024 0.000 0.244 128 G HA3 -0.207 3.767 3.960 0.024 0.000 0.244 128 G C -0.143 174.725 174.900 -0.053 0.000 0.982 128 G CA -0.428 44.649 45.100 -0.039 0.000 0.641 128 G HN 0.470 nan 8.290 nan 0.000 0.527 129 N N -0.020 118.645 118.700 -0.058 0.000 2.503 129 N HA 0.378 5.133 4.740 0.024 0.000 0.267 129 N C 0.062 175.515 175.510 -0.095 0.000 1.214 129 N CA -0.080 52.925 53.050 -0.076 0.000 0.959 129 N CB 2.270 40.712 38.487 -0.075 0.000 1.142 129 N HN 0.165 nan 8.380 nan 0.000 0.455 130 V N 2.132 121.963 119.914 -0.137 0.000 2.498 130 V HA 0.100 4.234 4.120 0.024 0.000 0.279 130 V C -0.107 175.864 176.094 -0.205 0.000 1.048 130 V CA -0.530 61.633 62.300 -0.228 0.000 0.967 130 V CB 1.156 32.684 31.823 -0.491 0.000 0.988 130 V HN 0.302 nan 8.190 nan 0.000 0.473 131 V N 10.303 130.112 119.914 -0.175 0.000 2.470 131 V HA 0.258 4.393 4.120 0.024 0.000 0.276 131 V C -2.076 173.977 176.094 -0.069 0.000 1.040 131 V CA -1.086 61.151 62.300 -0.104 0.000 1.008 131 V CB 0.915 32.702 31.823 -0.061 0.000 0.990 131 V HN 0.829 nan 8.190 nan 0.000 0.477 132 P HA 0.282 nan 4.420 nan 0.000 0.278 132 P C -0.496 176.816 177.300 0.020 0.000 1.258 132 P CA -0.377 62.714 63.100 -0.015 0.000 0.811 132 P CB 0.909 32.375 31.700 -0.389 0.000 1.063 133 S N 0.081 115.831 115.700 0.084 0.000 2.585 133 S HA 0.154 4.638 4.470 0.024 0.000 0.277 133 S C 0.895 175.510 174.600 0.025 0.000 1.241 133 S CA -0.256 57.970 58.200 0.044 0.000 1.041 133 S CB 0.250 63.478 63.200 0.047 0.000 0.987 133 S HN 0.404 nan 8.310 nan 0.000 0.512 134 D N 1.989 122.399 120.400 0.016 0.000 2.347 134 D HA -0.007 4.648 4.640 0.024 0.000 0.215 134 D C 0.681 177.002 176.300 0.035 0.000 0.976 134 D CA 0.641 54.648 54.000 0.012 0.000 0.884 134 D CB -0.296 40.507 40.800 0.006 0.000 0.915 134 D HN 0.688 nan 8.370 nan 0.000 0.526 135 T N -0.092 114.497 114.554 0.057 0.000 2.902 135 T HA 0.046 4.411 4.350 0.024 0.000 0.301 135 T C 0.352 175.106 174.700 0.090 0.000 1.012 135 T CA -0.886 61.259 62.100 0.076 0.000 1.151 135 T CB 0.579 69.505 68.868 0.098 0.000 0.946 135 T HN 0.180 nan 8.240 nan 0.000 0.542 136 N N 3.191 121.935 118.700 0.074 0.000 2.524 136 N HA 0.110 4.864 4.740 0.024 0.000 0.283 136 N C 1.154 176.723 175.510 0.099 0.000 1.142 136 N CA -1.296 51.799 53.050 0.076 0.000 0.984 136 N CB 0.494 39.012 38.487 0.051 0.000 1.155 136 N HN 0.571 nan 8.380 nan 0.000 0.467 137 I N 1.229 121.862 120.570 0.105 0.000 2.286 137 I HA -0.123 4.061 4.170 0.024 0.000 0.248 137 I C 1.641 177.857 176.117 0.164 0.000 1.115 137 I CA 1.037 62.417 61.300 0.133 0.000 1.392 137 I CB -1.467 36.604 38.000 0.118 0.000 1.065 137 I HN 0.581 nan 8.210 nan 0.000 0.418 138 L N 0.809 122.113 121.223 0.136 0.000 2.089 138 L HA -0.248 4.107 4.340 0.024 0.000 0.213 138 L C 2.331 179.304 176.870 0.172 0.000 1.079 138 L CA 1.855 56.791 54.840 0.161 0.000 0.758 138 L CB -0.995 41.123 42.059 0.098 0.000 0.891 138 L HN 0.272 nan 8.230 nan 0.000 0.433 139 D N -0.765 119.704 120.400 0.115 0.000 2.149 139 D HA -0.116 4.539 4.640 0.024 0.000 0.201 139 D C 2.190 178.536 176.300 0.076 0.000 0.972 139 D CA 1.555 55.607 54.000 0.086 0.000 0.835 139 D CB -0.173 40.666 40.800 0.066 0.000 0.966 139 D HN 0.292 nan 8.370 nan 0.000 0.476 140 T N 0.439 115.040 114.554 0.079 0.000 2.746 140 T HA -0.172 4.193 4.350 0.024 0.000 0.267 140 T C 1.641 176.366 174.700 0.042 0.000 1.039 140 T CA 0.701 62.810 62.100 0.014 0.000 1.142 140 T CB -0.280 68.526 68.868 -0.104 0.000 0.866 140 T HN 0.371 nan 8.240 nan 0.000 0.444 141 W N 1.878 123.159 121.300 -0.032 0.000 2.358 141 W HA -0.140 4.529 4.660 0.014 0.000 0.303 141 W C 2.562 179.082 176.519 0.001 0.000 1.208 141 W CA 1.161 58.494 57.345 -0.021 0.000 1.274 141 W CB -0.397 29.062 29.460 -0.001 0.000 1.138 141 W HN 0.306 nan 8.180 nan 0.000 0.515 142 A N 0.874 123.708 122.820 0.022 0.000 1.940 142 A HA -0.133 4.202 4.320 0.024 0.000 0.219 142 A C 2.114 179.622 177.584 -0.127 0.000 1.176 142 A CA 2.615 54.616 52.037 -0.060 0.000 0.631 142 A CB -1.261 17.751 19.000 0.019 0.000 0.814 142 A HN 0.314 nan 8.150 nan 0.000 0.446 143 A N -0.912 121.849 122.820 -0.098 0.000 1.930 143 A HA -0.086 4.248 4.320 0.024 0.000 0.217 143 A C 2.161 179.654 177.584 -0.153 0.000 1.175 143 A CA 1.799 53.782 52.037 -0.090 0.000 0.627 143 A CB -0.453 18.521 19.000 -0.043 0.000 0.815 143 A HN 0.444 nan 8.150 nan 0.000 0.443 144 M N -0.300 119.131 119.600 -0.282 0.000 2.117 144 M HA -0.147 4.347 4.480 0.024 0.000 0.262 144 M C 1.861 177.926 176.300 -0.392 0.000 1.065 144 M CA 1.489 56.560 55.300 -0.382 0.000 1.114 144 M CB -1.466 30.718 32.600 -0.694 0.000 1.361 144 M HN 0.535 nan 8.290 nan 0.000 0.408 145 E N 0.275 120.200 120.200 -0.458 0.000 2.118 145 E HA -0.201 4.164 4.350 0.024 0.000 0.195 145 E C 1.892 178.473 176.600 -0.032 0.000 0.992 145 E CA 1.115 57.415 56.400 -0.167 0.000 0.804 145 E CB -0.146 29.481 29.700 -0.121 0.000 0.741 145 E HN 0.599 nan 8.360 nan 0.000 0.458 146 E N 0.635 120.790 120.200 -0.075 0.000 2.153 146 E HA -0.179 4.185 4.350 0.024 0.000 0.194 146 E C 2.173 178.743 176.600 -0.050 0.000 0.988 146 E CA 0.691 57.068 56.400 -0.038 0.000 0.811 146 E CB -0.103 29.572 29.700 -0.042 0.000 0.746 146 E HN 0.293 nan 8.360 nan 0.000 0.466 147 L N 0.505 121.680 121.223 -0.081 0.000 2.083 147 L HA -0.176 4.179 4.340 0.024 0.000 0.209 147 L C 2.471 179.277 176.870 -0.106 0.000 1.083 147 L CA 0.660 55.446 54.840 -0.089 0.000 0.752 147 L CB -0.508 41.500 42.059 -0.085 0.000 0.899 147 L HN 0.040 nan 8.230 nan 0.000 0.433 148 V N -0.245 119.589 119.914 -0.133 0.000 2.295 148 V HA -0.290 3.845 4.120 0.024 0.000 0.246 148 V C 1.887 177.906 176.094 -0.124 0.000 1.049 148 V CA 1.936 64.117 62.300 -0.197 0.000 1.024 148 V CB -0.511 31.064 31.823 -0.415 0.000 0.648 148 V HN 0.440 nan 8.190 nan 0.000 0.447 149 D N -0.313 120.068 120.400 -0.031 0.000 2.371 149 D HA -0.084 4.571 4.640 0.024 0.000 0.221 149 D C 1.826 178.112 176.300 -0.024 0.000 0.986 149 D CA 0.695 54.700 54.000 0.008 0.000 0.899 149 D CB 0.006 40.845 40.800 0.066 0.000 0.902 149 D HN 0.609 nan 8.370 nan 0.000 0.530 150 E N -0.759 119.414 120.200 -0.046 0.000 2.481 150 E HA 0.246 4.611 4.350 0.024 0.000 0.198 150 E C 1.193 177.757 176.600 -0.061 0.000 1.027 150 E CA 0.169 56.540 56.400 -0.048 0.000 0.900 150 E CB 0.817 30.488 29.700 -0.048 0.000 0.993 150 E HN 0.158 nan 8.360 nan 0.000 0.482 151 G N 1.243 109.994 108.800 -0.081 0.000 2.159 151 G HA2 -0.290 3.685 3.960 0.024 0.000 0.256 151 G HA3 -0.290 3.685 3.960 0.024 0.000 0.256 151 G C 0.801 175.655 174.900 -0.077 0.000 0.977 151 G CA 0.260 45.303 45.100 -0.094 0.000 0.652 151 G HN 0.202 nan 8.290 nan 0.000 0.531 152 L N -0.036 121.139 121.223 -0.081 0.000 2.240 152 L HA 0.395 4.750 4.340 0.024 0.000 0.211 152 L C 1.555 178.379 176.870 -0.077 0.000 1.106 152 L CA 1.950 56.741 54.840 -0.082 0.000 0.793 152 L CB 0.280 42.263 42.059 -0.127 0.000 0.927 152 L HN 0.854 nan 8.230 nan 0.000 0.446 153 V N -5.835 114.022 119.914 -0.095 0.000 2.925 153 V HA 0.473 4.608 4.120 0.024 0.000 0.311 153 V C 0.513 176.535 176.094 -0.119 0.000 1.104 153 V CA -0.897 61.351 62.300 -0.086 0.000 0.954 153 V CB 2.083 33.848 31.823 -0.097 0.000 1.022 153 V HN -0.131 nan 8.190 nan 0.000 0.427 154 K N 1.976 122.311 120.400 -0.109 0.000 2.262 154 K HA 0.556 4.891 4.320 0.024 0.000 0.200 154 K C 0.596 177.106 176.600 -0.150 0.000 1.049 154 K CA 1.394 57.583 56.287 -0.163 0.000 0.979 154 K CB 0.606 33.007 32.500 -0.167 0.000 0.773 154 K HN 1.150 nan 8.250 nan 0.000 0.474 155 A N 1.197 123.955 122.820 -0.104 0.000 2.572 155 A HA 0.699 5.033 4.320 0.024 0.000 0.295 155 A C -0.849 176.721 177.584 -0.024 0.000 1.072 155 A CA -0.899 51.104 52.037 -0.057 0.000 0.691 155 A CB 1.238 20.260 19.000 0.037 0.000 1.291 155 A HN 0.172 nan 8.150 nan 0.000 0.404 156 I N -1.062 119.508 120.570 0.000 0.000 2.785 156 I HA 0.999 5.184 4.170 0.024 0.000 0.302 156 I C 0.166 176.417 176.117 0.224 0.000 1.069 156 I CA -0.803 60.513 61.300 0.027 0.000 1.045 156 I CB 2.283 40.143 38.000 -0.233 0.000 1.236 156 I HN 0.946 nan 8.210 nan 0.000 0.429 157 G N 3.746 112.680 108.800 0.223 0.000 2.706 157 G HA2 0.708 4.683 3.960 0.024 0.000 0.307 157 G HA3 0.708 4.683 3.960 0.024 0.000 0.307 157 G C -1.313 173.609 174.900 0.037 0.000 1.307 157 G CA -0.790 44.422 45.100 0.186 0.000 0.790 157 G HN 0.984 nan 8.290 nan 0.000 0.503 158 I N -2.826 117.617 120.570 -0.212 0.000 3.145 158 I HA 0.903 5.088 4.170 0.024 0.000 0.313 158 I C -0.877 175.067 176.117 -0.289 0.000 1.122 158 I CA -1.103 59.886 61.300 -0.518 0.000 0.987 158 I CB 2.248 39.440 38.000 -1.347 0.000 1.236 158 I HN 0.654 nan 8.210 nan 0.000 0.453 159 S N 2.025 117.622 115.700 -0.173 0.000 2.546 159 S HA 0.416 4.901 4.470 0.024 0.000 0.272 159 S C -0.374 174.281 174.600 0.091 0.000 1.140 159 S CA -0.492 57.691 58.200 -0.028 0.000 0.920 159 S CB 0.887 64.023 63.200 -0.107 0.000 1.083 159 S HN 0.933 nan 8.310 nan 0.000 0.476 160 N N 1.182 119.923 118.700 0.068 0.000 2.741 160 N HA -0.151 4.603 4.740 0.024 0.000 0.250 160 N C -1.163 174.456 175.510 0.182 0.000 1.115 160 N CA 0.885 53.965 53.050 0.050 0.000 0.724 160 N CB -1.430 36.748 38.487 -0.515 0.000 1.090 160 N HN 0.445 nan 8.380 nan 0.000 0.558 161 F N 1.821 121.747 119.950 -0.040 0.000 2.404 161 F HA 0.267 4.807 4.527 0.022 0.000 0.345 161 F C 1.413 177.219 175.800 0.010 0.000 1.110 161 F CA -1.242 56.731 58.000 -0.045 0.000 1.130 161 F CB 0.696 39.660 39.000 -0.061 0.000 1.129 161 F HN 0.078 nan 8.300 nan 0.000 0.500 162 N N 1.115 119.864 118.700 0.083 0.000 2.347 162 N HA 0.044 4.799 4.740 0.024 0.000 0.253 162 N C 1.003 176.534 175.510 0.034 0.000 1.274 162 N CA 0.043 53.140 53.050 0.079 0.000 0.941 162 N CB -0.069 38.421 38.487 0.004 0.000 1.200 162 N HN 0.731 nan 8.380 nan 0.000 0.514 163 H N -1.140 117.825 119.070 -0.175 0.000 2.387 163 H HA -0.073 4.499 4.556 0.027 0.000 0.299 163 H C 1.838 176.953 175.328 -0.356 0.000 1.090 163 H CA 1.494 57.353 56.048 -0.315 0.000 1.332 163 H CB -0.124 29.303 29.762 -0.558 0.000 1.386 163 H HN 0.498 nan 8.280 nan 0.000 0.516 164 L N 0.114 120.786 121.223 -0.918 0.000 2.141 164 L HA -0.153 4.202 4.340 0.024 0.000 0.209 164 L C 2.152 178.840 176.870 -0.303 0.000 1.094 164 L CA 1.346 55.782 54.840 -0.673 0.000 0.763 164 L CB -0.276 41.445 42.059 -0.562 0.000 0.908 164 L HN 0.402 nan 8.230 nan 0.000 0.437 165 Q N -0.706 118.976 119.800 -0.197 0.000 2.123 165 Q HA -0.143 4.212 4.340 0.024 0.000 0.199 165 Q C 2.250 178.317 176.000 0.112 0.000 0.966 165 Q CA 1.623 57.385 55.803 -0.068 0.000 0.845 165 Q CB -0.105 28.521 28.738 -0.188 0.000 0.907 165 Q HN 0.467 nan 8.270 nan 0.000 0.439 166 V N 1.325 121.317 119.914 0.131 0.000 2.287 166 V HA -0.308 3.826 4.120 0.024 0.000 0.248 166 V C 2.170 178.308 176.094 0.074 0.000 1.053 166 V CA 2.226 64.602 62.300 0.126 0.000 1.027 166 V CB -0.611 31.355 31.823 0.239 0.000 0.646 166 V HN 0.416 nan 8.190 nan 0.000 0.447 167 E N -0.550 119.681 120.200 0.051 0.000 2.085 167 E HA -0.264 4.101 4.350 0.024 0.000 0.194 167 E C 2.317 178.906 176.600 -0.018 0.000 0.994 167 E CA 1.566 57.991 56.400 0.040 0.000 0.801 167 E CB -0.088 29.558 29.700 -0.089 0.000 0.743 167 E HN 0.362 nan 8.360 nan 0.000 0.453 168 M N 0.452 120.020 119.600 -0.052 0.000 2.108 168 M HA -0.176 4.318 4.480 0.024 0.000 0.261 168 M C 2.296 178.561 176.300 -0.058 0.000 1.066 168 M CA 1.284 56.555 55.300 -0.048 0.000 1.107 168 M CB -0.722 31.850 32.600 -0.046 0.000 1.356 168 M HN 0.278 nan 8.290 nan 0.000 0.406 169 I N -0.281 120.230 120.570 -0.099 0.000 2.202 169 I HA -0.298 3.887 4.170 0.024 0.000 0.242 169 I C 2.348 178.339 176.117 -0.209 0.000 1.091 169 I CA 1.239 62.388 61.300 -0.251 0.000 1.368 169 I CB -0.801 36.882 38.000 -0.528 0.000 1.058 169 I HN 0.261 nan 8.210 nan 0.000 0.410 170 L N 0.807 121.949 121.223 -0.134 0.000 2.131 170 L HA -0.192 4.163 4.340 0.024 0.000 0.210 170 L C 1.620 178.468 176.870 -0.038 0.000 1.092 170 L CA 1.207 56.001 54.840 -0.077 0.000 0.759 170 L CB -0.610 41.438 42.059 -0.019 0.000 0.903 170 L HN 0.339 nan 8.230 nan 0.000 0.435 171 N N -0.271 118.412 118.700 -0.027 0.000 2.322 171 N HA -0.019 4.736 4.740 0.024 0.000 0.194 171 N C 0.369 175.872 175.510 -0.012 0.000 1.126 171 N CA 0.113 53.156 53.050 -0.012 0.000 0.845 171 N CB -0.069 38.414 38.487 -0.006 0.000 0.976 171 N HN 0.023 nan 8.380 nan 0.000 0.475 172 K N 2.733 123.121 120.400 -0.019 0.000 2.466 172 K HA 0.069 4.404 4.320 0.024 0.000 0.278 172 K C -2.542 174.069 176.600 0.017 0.000 1.048 172 K CA -1.479 54.812 56.287 0.007 0.000 1.088 172 K CB -0.106 32.408 32.500 0.024 0.000 0.884 172 K HN -0.035 nan 8.250 nan 0.000 0.478 173 P HA 0.075 nan 4.420 nan 0.000 0.264 173 P C 0.209 177.520 177.300 0.020 0.000 1.193 173 P CA 0.861 63.969 63.100 0.014 0.000 0.763 173 P CB 0.612 32.320 31.700 0.013 0.000 0.810 174 G N 2.138 110.944 108.800 0.009 0.000 2.143 174 G HA2 -0.283 3.691 3.960 0.024 0.000 0.248 174 G HA3 -0.283 3.691 3.960 0.024 0.000 0.248 174 G C 0.037 174.940 174.900 0.005 0.000 0.991 174 G CA -0.280 44.821 45.100 0.001 0.000 0.689 174 G HN 0.609 nan 8.290 nan 0.000 0.522 175 L N 0.171 121.409 121.223 0.025 0.000 2.615 175 L HA 0.343 4.698 4.340 0.024 0.000 0.284 175 L C 1.490 178.352 176.870 -0.013 0.000 1.237 175 L CA 1.927 56.803 54.840 0.059 0.000 0.905 175 L CB 0.538 42.627 42.059 0.049 0.000 1.149 175 L HN 0.305 nan 8.230 nan 0.000 0.499 176 K N 3.360 123.724 120.400 -0.060 0.000 2.240 176 K HA 0.113 4.447 4.320 0.024 0.000 0.202 176 K C -0.649 175.643 176.600 -0.513 0.000 1.053 176 K CA 0.236 56.306 56.287 -0.361 0.000 0.973 176 K CB 0.310 32.489 32.500 -0.535 0.000 0.924 176 K HN 0.570 nan 8.250 nan 0.000 0.477 177 Y N 1.580 121.992 120.300 0.187 0.000 2.361 177 Y HA 0.345 4.909 4.550 0.023 0.000 0.337 177 Y C -0.642 175.475 175.900 0.361 0.000 0.965 177 Y CA -1.234 56.986 58.100 0.201 0.000 1.091 177 Y CB 1.556 40.091 38.460 0.125 0.000 1.182 177 Y HN -0.211 nan 8.280 nan 0.000 0.450 178 K N 4.163 124.769 120.400 0.342 0.000 2.319 178 K HA 0.211 4.545 4.320 0.024 0.000 0.265 178 K C -2.489 174.281 176.600 0.284 0.000 1.000 178 K CA -1.548 54.857 56.287 0.198 0.000 0.943 178 K CB 0.043 32.590 32.500 0.078 0.000 0.950 178 K HN 0.297 nan 8.250 nan 0.000 0.485 179 P HA -0.052 nan 4.420 nan 0.000 0.268 179 P C -0.476 176.865 177.300 0.069 0.000 1.204 179 P CA 0.215 63.348 63.100 0.055 0.000 0.768 179 P CB 0.941 32.439 31.700 -0.337 0.000 0.842 180 A N 3.185 126.076 122.820 0.117 0.000 1.975 180 A HA 0.169 4.503 4.320 0.024 0.000 0.215 180 A C 0.686 178.287 177.584 0.028 0.000 1.170 180 A CA 1.233 53.311 52.037 0.069 0.000 0.656 180 A CB -0.000 19.054 19.000 0.090 0.000 0.821 180 A HN 0.428 nan 8.150 nan 0.000 0.449 181 V N 0.148 120.073 119.914 0.019 0.000 2.971 181 V HA 0.376 4.511 4.120 0.024 0.000 0.309 181 V C -1.512 174.556 176.094 -0.044 0.000 1.130 181 V CA -0.984 61.315 62.300 -0.002 0.000 0.964 181 V CB 2.055 33.897 31.823 0.032 0.000 1.029 181 V HN 0.387 nan 8.190 nan 0.000 0.427 182 N N 2.863 121.539 118.700 -0.040 0.000 2.443 182 N HA 0.305 5.060 4.740 0.024 0.000 0.269 182 N C -0.778 174.733 175.510 0.002 0.000 0.985 182 N CA -0.362 52.659 53.050 -0.048 0.000 0.921 182 N CB 1.867 40.339 38.487 -0.026 0.000 1.195 182 N HN 0.802 nan 8.380 nan 0.000 0.492 183 Q N 4.750 124.562 119.800 0.021 0.000 2.331 183 Q HA 0.477 4.832 4.340 0.024 0.000 0.257 183 Q C -0.596 175.482 176.000 0.130 0.000 0.957 183 Q CA -0.536 55.323 55.803 0.094 0.000 0.923 183 Q CB 0.489 29.300 28.738 0.121 0.000 1.212 183 Q HN 0.737 nan 8.270 nan 0.000 0.443 184 I N -0.240 120.340 120.570 0.016 0.000 2.969 184 I HA 0.552 4.737 4.170 0.024 0.000 0.307 184 I C -0.700 174.962 176.117 -0.758 0.000 1.149 184 I CA -1.236 59.935 61.300 -0.215 0.000 1.008 184 I CB 2.099 40.037 38.000 -0.102 0.000 1.232 184 I HN 0.529 nan 8.210 nan 0.000 0.435 185 E N 2.472 121.911 120.200 -1.270 0.000 2.384 185 E HA 0.311 4.676 4.350 0.024 0.000 0.266 185 E C -1.461 174.832 176.600 -0.512 0.000 1.012 185 E CA -0.151 55.562 56.400 -1.144 0.000 0.901 185 E CB 1.033 30.312 29.700 -0.702 0.000 0.967 185 E HN 0.740 nan 8.360 nan 0.000 0.435 186 C N 5.301 124.400 119.300 -0.335 0.000 3.046 186 C HA 0.579 5.053 4.460 0.024 0.000 0.388 186 C C -1.826 173.083 174.990 -0.134 0.000 1.041 186 C CA -0.360 58.477 59.018 -0.302 0.000 1.241 186 C CB 0.061 27.686 27.740 -0.193 0.000 1.638 186 C HN 1.070 nan 8.230 nan 0.000 0.539 187 H N 2.261 121.409 119.070 0.130 0.000 2.876 187 H HA 0.467 5.038 4.556 0.024 0.000 0.284 187 H C -3.002 172.497 175.328 0.284 0.000 1.445 187 H CA -1.123 55.055 56.048 0.217 0.000 1.141 187 H CB -0.110 29.751 29.762 0.166 0.000 1.816 187 H HN 0.085 nan 8.280 nan 0.000 0.511 188 P HA -0.108 nan 4.420 nan 0.000 0.222 188 P C 0.282 177.839 177.300 0.429 0.000 1.147 188 P CA 1.370 64.630 63.100 0.265 0.000 0.790 188 P CB -0.005 31.675 31.700 -0.033 0.000 0.780 189 Y N -1.966 118.697 120.300 0.606 0.000 2.466 189 Y HA 0.256 4.821 4.550 0.024 0.000 0.272 189 Y C 1.150 177.289 175.900 0.398 0.000 1.169 189 Y CA -0.446 57.956 58.100 0.503 0.000 1.285 189 Y CB 0.152 38.935 38.460 0.538 0.000 1.078 189 Y HN -0.091 nan 8.280 nan 0.000 0.523 190 L N 1.399 122.777 121.223 0.259 0.000 2.457 190 L HA 0.206 4.561 4.340 0.024 0.000 0.259 190 L C 0.849 177.648 176.870 -0.118 0.000 1.377 190 L CA 0.248 55.069 54.840 -0.032 0.000 0.887 190 L CB 0.353 42.258 42.059 -0.257 0.000 1.085 190 L HN 0.176 nan 8.230 nan 0.000 0.509 191 T N -1.715 112.854 114.554 0.024 0.000 3.067 191 T HA -0.003 4.361 4.350 0.024 0.000 0.261 191 T C 0.762 175.434 174.700 -0.047 0.000 1.110 191 T CA 0.265 62.382 62.100 0.028 0.000 1.113 191 T CB 0.018 68.953 68.868 0.112 0.000 0.917 191 T HN 0.530 nan 8.240 nan 0.000 0.499 192 Q N 0.027 119.795 119.800 -0.054 0.000 2.481 192 Q HA -0.220 4.135 4.340 0.024 0.000 0.272 192 Q C 0.538 176.492 176.000 -0.076 0.000 1.157 192 Q CA 1.075 56.840 55.803 -0.064 0.000 0.935 192 Q CB -1.849 26.838 28.738 -0.086 0.000 1.338 192 Q HN 0.698 nan 8.270 nan 0.000 0.494 193 E N 0.584 120.730 120.200 -0.089 0.000 2.077 193 E HA -0.137 4.228 4.350 0.024 0.000 0.193 193 E C 1.818 178.324 176.600 -0.157 0.000 0.989 193 E CA 1.580 57.915 56.400 -0.109 0.000 0.800 193 E CB -0.003 29.638 29.700 -0.098 0.000 0.746 193 E HN 0.336 nan 8.360 nan 0.000 0.452 194 K N 0.120 120.350 120.400 -0.284 0.000 2.002 194 K HA -0.117 4.218 4.320 0.024 0.000 0.209 194 K C 1.934 178.399 176.600 -0.225 0.000 1.048 194 K CA 0.829 56.821 56.287 -0.493 0.000 0.930 194 K CB -0.244 31.494 32.500 -1.270 0.000 0.714 194 K HN 0.034 nan 8.250 nan 0.000 0.438 195 L N 1.041 122.235 121.223 -0.048 0.000 2.083 195 L HA -0.079 4.276 4.340 0.024 0.000 0.209 195 L C 1.760 178.724 176.870 0.157 0.000 1.083 195 L CA 1.541 56.525 54.840 0.241 0.000 0.752 195 L CB -0.281 41.940 42.059 0.270 0.000 0.899 195 L HN 0.246 nan 8.230 nan 0.000 0.433 196 I N -0.480 120.113 120.570 0.039 0.000 2.179 196 I HA -0.345 3.840 4.170 0.024 0.000 0.242 196 I C 2.592 178.712 176.117 0.006 0.000 1.088 196 I CA 1.631 62.932 61.300 0.003 0.000 1.357 196 I CB -0.351 37.615 38.000 -0.055 0.000 1.051 196 I HN 0.470 nan 8.210 nan 0.000 0.409 197 Q N 0.739 120.534 119.800 -0.008 0.000 2.084 197 Q HA -0.296 4.058 4.340 0.024 0.000 0.202 197 Q C 2.180 178.200 176.000 0.034 0.000 0.978 197 Q CA 1.994 57.791 55.803 -0.011 0.000 0.844 197 Q CB -1.124 27.596 28.738 -0.031 0.000 0.898 197 Q HN 0.565 nan 8.270 nan 0.000 0.426 198 Y N 0.614 120.919 120.300 0.007 0.000 2.081 198 Y HA -0.305 4.259 4.550 0.023 0.000 0.280 198 Y C 2.201 178.130 175.900 0.048 0.000 1.163 198 Y CA 1.802 59.941 58.100 0.065 0.000 1.135 198 Y CB -0.790 37.774 38.460 0.174 0.000 0.970 198 Y HN 0.359 nan 8.280 nan 0.000 0.498 199 C N 0.529 119.844 119.300 0.025 0.000 2.432 199 C HA -0.226 4.249 4.460 0.024 0.000 0.277 199 C C 2.636 177.542 174.990 -0.139 0.000 1.249 199 C CA 1.520 60.489 59.018 -0.082 0.000 1.725 199 C CB -1.253 26.507 27.740 0.033 0.000 2.028 199 C HN 0.643 nan 8.230 nan 0.000 0.477 200 Q N 0.955 120.701 119.800 -0.090 0.000 2.124 200 Q HA -0.165 4.190 4.340 0.024 0.000 0.202 200 Q C 2.369 178.302 176.000 -0.113 0.000 0.977 200 Q CA 1.898 57.648 55.803 -0.089 0.000 0.850 200 Q CB -0.337 28.360 28.738 -0.069 0.000 0.901 200 Q HN 0.860 nan 8.270 nan 0.000 0.429 201 S N 0.368 115.983 115.700 -0.142 0.000 2.442 201 S HA -0.075 4.410 4.470 0.024 0.000 0.236 201 S C 1.543 176.037 174.600 -0.178 0.000 1.007 201 S CA 0.776 58.891 58.200 -0.143 0.000 0.965 201 S CB 0.093 63.215 63.200 -0.130 0.000 0.773 201 S HN 0.109 nan 8.310 nan 0.000 0.504 202 K N 0.563 120.814 120.400 -0.248 0.000 2.374 202 K HA 0.308 4.643 4.320 0.024 0.000 0.196 202 K C 1.333 177.852 176.600 -0.135 0.000 1.023 202 K CA 0.548 56.699 56.287 -0.226 0.000 1.103 202 K CB -0.082 32.209 32.500 -0.350 0.000 0.848 202 K HN 0.570 nan 8.250 nan 0.000 0.528 203 G N 1.863 110.597 108.800 -0.110 0.000 2.143 203 G HA2 -0.256 3.718 3.960 0.024 0.000 0.249 203 G HA3 -0.256 3.718 3.960 0.024 0.000 0.249 203 G C 0.121 174.984 174.900 -0.060 0.000 0.981 203 G CA -0.045 45.012 45.100 -0.070 0.000 0.665 203 G HN 0.295 nan 8.290 nan 0.000 0.528 204 I N 1.163 121.686 120.570 -0.078 0.000 2.342 204 I HA 0.348 4.533 4.170 0.024 0.000 0.291 204 I C 0.902 176.989 176.117 -0.050 0.000 1.010 204 I CA -0.930 60.334 61.300 -0.059 0.000 1.308 204 I CB 1.546 39.502 38.000 -0.073 0.000 1.400 204 I HN -0.124 nan 8.210 nan 0.000 0.488 205 V N 7.608 127.499 119.914 -0.037 0.000 2.614 205 V HA 0.130 4.265 4.120 0.024 0.000 0.291 205 V C 0.283 176.360 176.094 -0.029 0.000 1.049 205 V CA -0.386 61.891 62.300 -0.038 0.000 1.038 205 V CB 1.572 33.370 31.823 -0.042 0.000 0.980 205 V HN 0.373 nan 8.190 nan 0.000 0.481 206 V N 4.319 124.214 119.914 -0.032 0.000 2.427 206 V HA 0.362 4.497 4.120 0.024 0.000 0.286 206 V C 0.343 176.430 176.094 -0.011 0.000 1.034 206 V CA -0.328 61.959 62.300 -0.021 0.000 0.893 206 V CB 1.865 33.668 31.823 -0.032 0.000 0.982 206 V HN 0.968 nan 8.190 nan 0.000 0.452 207 T N 4.400 118.967 114.554 0.022 0.000 2.767 207 T HA 0.596 4.961 4.350 0.024 0.000 0.284 207 T C 0.150 174.883 174.700 0.055 0.000 0.973 207 T CA -0.229 61.908 62.100 0.061 0.000 0.996 207 T CB 1.411 70.354 68.868 0.125 0.000 0.927 207 T HN 0.874 nan 8.240 nan 0.000 0.456 208 A N 3.862 126.708 122.820 0.042 0.000 2.302 208 A HA 0.601 4.936 4.320 0.024 0.000 0.295 208 A C -0.371 177.302 177.584 0.149 0.000 1.235 208 A CA -0.638 51.413 52.037 0.022 0.000 0.876 208 A CB -0.285 18.709 19.000 -0.010 0.000 1.133 208 A HN 0.811 nan 8.150 nan 0.000 0.533 209 Y N 1.141 121.506 120.300 0.108 0.000 2.488 209 Y HA 0.568 5.132 4.550 0.023 0.000 0.325 209 Y C 0.529 176.560 175.900 0.220 0.000 1.204 209 Y CA -1.485 56.711 58.100 0.159 0.000 1.229 209 Y CB 0.417 38.973 38.460 0.160 0.000 1.274 209 Y HN 0.790 nan 8.280 nan 0.000 0.493 210 S N 1.522 117.583 115.700 0.602 0.000 3.559 210 S HA -0.129 4.356 4.470 0.024 0.000 0.369 210 S C -1.802 173.026 174.600 0.380 0.000 0.987 210 S CA 0.665 59.153 58.200 0.481 0.000 1.187 210 S CB -1.347 62.209 63.200 0.594 0.000 0.914 210 S HN 0.852 nan 8.310 nan 0.000 0.480 211 P HA -0.004 nan 4.420 nan 0.000 0.223 211 P C 0.944 178.361 177.300 0.195 0.000 1.151 211 P CA 0.744 63.997 63.100 0.256 0.000 0.787 211 P CB -0.008 31.804 31.700 0.187 0.000 0.788 212 L N -1.689 119.619 121.223 0.142 0.000 2.607 212 L HA 0.358 4.713 4.340 0.024 0.000 0.228 212 L C 1.437 178.326 176.870 0.032 0.000 1.123 212 L CA 0.496 55.379 54.840 0.070 0.000 0.890 212 L CB -0.859 41.237 42.059 0.061 0.000 1.103 212 L HN 0.054 nan 8.230 nan 0.000 0.468 213 G N 0.005 108.828 108.800 0.039 0.000 2.143 213 G HA2 -0.340 3.635 3.960 0.024 0.000 0.248 213 G HA3 -0.340 3.635 3.960 0.024 0.000 0.248 213 G C 0.506 175.515 174.900 0.182 0.000 0.991 213 G CA 0.369 45.510 45.100 0.068 0.000 0.689 213 G HN 0.329 nan 8.290 nan 0.000 0.522 214 S N -0.308 115.471 115.700 0.132 0.000 3.405 214 S HA -0.148 4.336 4.470 0.024 0.000 0.373 214 S C 0.143 174.740 174.600 -0.005 0.000 0.939 214 S CA 1.066 59.301 58.200 0.058 0.000 1.295 214 S CB -0.248 63.020 63.200 0.113 0.000 0.919 214 S HN 0.670 nan 8.310 nan 0.000 0.535 215 P HA -0.083 nan 4.420 nan 0.000 0.222 215 P C 0.797 178.033 177.300 -0.108 0.000 1.147 215 P CA 1.416 64.497 63.100 -0.031 0.000 0.790 215 P CB -0.129 31.556 31.700 -0.025 0.000 0.780 216 D N -0.290 119.999 120.400 -0.185 0.000 2.328 216 D HA -0.046 4.609 4.640 0.024 0.000 0.221 216 D C 0.751 176.793 176.300 -0.431 0.000 1.072 216 D CA -0.287 53.553 54.000 -0.267 0.000 0.850 216 D CB -0.701 39.938 40.800 -0.267 0.000 0.922 216 D HN 0.249 nan 8.370 nan 0.000 0.516 217 R N 1.097 121.300 120.500 -0.495 0.000 2.638 217 R HA 0.071 4.426 4.340 0.024 0.000 0.268 217 R C -1.657 174.187 176.300 -0.761 0.000 1.006 217 R CA -0.666 54.941 56.100 -0.822 0.000 1.088 217 R CB -0.276 29.525 30.300 -0.831 0.000 0.950 217 R HN -0.102 nan 8.270 nan 0.000 0.419 218 P HA -0.074 nan 4.420 nan 0.000 0.229 218 P C 0.154 177.395 177.300 -0.098 0.000 1.160 218 P CA 0.816 63.724 63.100 -0.319 0.000 0.777 218 P CB -0.059 31.559 31.700 -0.135 0.000 0.814 219 W N -0.741 120.605 121.300 0.077 0.000 3.330 219 W HA 0.675 5.350 4.660 0.025 0.000 0.348 219 W C 0.116 176.700 176.519 0.109 0.000 1.205 219 W CA -0.977 56.422 57.345 0.090 0.000 1.841 219 W CB -1.177 28.347 29.460 0.106 0.000 1.084 219 W HN -0.143 nan 8.180 nan 0.000 0.665 220 A N 2.288 125.121 122.820 0.021 0.000 2.531 220 A HA 0.342 4.676 4.320 0.024 0.000 0.236 220 A C 0.278 177.946 177.584 0.139 0.000 1.062 220 A CA 0.140 52.240 52.037 0.106 0.000 0.760 220 A CB 0.227 19.231 19.000 0.008 0.000 0.995 220 A HN 0.389 nan 8.150 nan 0.000 0.501 221 K N 2.404 122.903 120.400 0.165 0.000 2.318 221 K HA 0.389 4.724 4.320 0.024 0.000 0.249 221 K C -2.187 174.458 176.600 0.075 0.000 0.942 221 K CA -1.791 54.569 56.287 0.120 0.000 0.808 221 K CB 1.838 34.424 32.500 0.142 0.000 1.189 221 K HN 0.260 nan 8.250 nan 0.000 0.428 222 P HA -0.234 nan 4.420 nan 0.000 0.216 222 P C 0.825 178.126 177.300 0.003 0.000 1.150 222 P CA 1.237 64.347 63.100 0.017 0.000 0.837 222 P CB 0.291 31.999 31.700 0.013 0.000 0.786 223 E N -0.925 119.282 120.200 0.012 0.000 2.427 223 E HA -0.053 4.312 4.350 0.024 0.000 0.196 223 E C -0.022 176.549 176.600 -0.047 0.000 1.028 223 E CA 0.570 56.962 56.400 -0.012 0.000 0.864 223 E CB -0.735 28.969 29.700 0.006 0.000 0.813 223 E HN 0.209 nan 8.360 nan 0.000 0.514 224 D N 3.852 124.235 120.400 -0.028 0.000 2.400 224 D HA 0.127 4.782 4.640 0.024 0.000 0.238 224 D C -1.935 174.181 176.300 -0.308 0.000 1.157 224 D CA -1.344 52.588 54.000 -0.113 0.000 0.889 224 D CB 0.427 41.266 40.800 0.066 0.000 1.199 224 D HN 0.108 nan 8.370 nan 0.000 0.436 225 P HA 0.035 nan 4.420 nan 0.000 0.269 225 P C -0.711 176.366 177.300 -0.372 0.000 1.209 225 P CA -0.302 62.460 63.100 -0.563 0.000 0.776 225 P CB 0.733 31.842 31.700 -0.986 0.000 0.876 226 S N 2.247 117.895 115.700 -0.086 0.000 2.733 226 S HA 0.259 4.743 4.470 0.024 0.000 0.307 226 S C 1.203 175.822 174.600 0.032 0.000 1.127 226 S CA -0.768 57.418 58.200 -0.023 0.000 1.097 226 S CB -0.192 62.981 63.200 -0.044 0.000 1.003 226 S HN 0.313 nan 8.310 nan 0.000 0.477 227 L N 4.346 125.537 121.223 -0.052 0.000 2.012 227 L HA -0.132 4.223 4.340 0.024 0.000 0.210 227 L C 2.119 178.925 176.870 -0.107 0.000 1.073 227 L CA 1.553 56.262 54.840 -0.219 0.000 0.748 227 L CB -0.397 41.466 42.059 -0.326 0.000 0.891 227 L HN 0.655 nan 8.230 nan 0.000 0.431 228 L N -0.767 120.418 121.223 -0.063 0.000 2.265 228 L HA -0.147 4.208 4.340 0.024 0.000 0.215 228 L C 1.994 178.843 176.870 -0.036 0.000 1.117 228 L CA 0.777 55.593 54.840 -0.040 0.000 0.782 228 L CB -0.248 41.796 42.059 -0.024 0.000 0.914 228 L HN 0.268 nan 8.230 nan 0.000 0.441 229 E N -0.914 119.265 120.200 -0.035 0.000 2.476 229 E HA 0.035 4.400 4.350 0.024 0.000 0.196 229 E C -0.074 176.503 176.600 -0.038 0.000 1.029 229 E CA 0.015 56.395 56.400 -0.033 0.000 0.896 229 E CB 0.044 29.724 29.700 -0.033 0.000 1.012 229 E HN 0.233 nan 8.360 nan 0.000 0.475 230 D N 1.675 122.051 120.400 -0.040 0.000 2.371 230 D HA 0.034 4.689 4.640 0.024 0.000 0.256 230 D C -1.750 174.509 176.300 -0.068 0.000 1.193 230 D CA -2.063 51.905 54.000 -0.053 0.000 0.881 230 D CB 1.723 42.494 40.800 -0.049 0.000 1.143 230 D HN -0.165 nan 8.370 nan 0.000 0.473 231 P HA -0.104 nan 4.420 nan 0.000 0.218 231 P C 1.017 178.285 177.300 -0.054 0.000 1.146 231 P CA 1.201 64.267 63.100 -0.058 0.000 0.813 231 P CB 0.301 31.967 31.700 -0.057 0.000 0.778 232 R N -1.102 119.339 120.500 -0.099 0.000 2.093 232 R HA 0.084 4.439 4.340 0.024 0.000 0.224 232 R C 2.285 178.604 176.300 0.032 0.000 1.101 232 R CA 0.888 56.961 56.100 -0.045 0.000 0.979 232 R CB -0.637 29.561 30.300 -0.170 0.000 0.877 232 R HN 0.237 nan 8.270 nan 0.000 0.441 233 I N 1.083 121.651 120.570 -0.004 0.000 2.252 233 I HA -0.236 3.949 4.170 0.024 0.000 0.245 233 I C 1.879 178.007 176.117 0.017 0.000 1.102 233 I CA 1.328 62.647 61.300 0.032 0.000 1.385 233 I CB -0.250 37.741 38.000 -0.014 0.000 1.064 233 I HN 0.081 nan 8.210 nan 0.000 0.414 234 K N 1.239 121.635 120.400 -0.006 0.000 2.103 234 K HA -0.175 4.160 4.320 0.024 0.000 0.207 234 K C 2.273 178.878 176.600 0.007 0.000 1.048 234 K CA 1.613 57.897 56.287 -0.005 0.000 0.930 234 K CB -0.307 32.183 32.500 -0.017 0.000 0.716 234 K HN 0.336 nan 8.250 nan 0.000 0.444 235 A N 1.275 124.103 122.820 0.014 0.000 1.898 235 A HA -0.132 4.203 4.320 0.024 0.000 0.216 235 A C 2.117 179.725 177.584 0.039 0.000 1.181 235 A CA 1.232 53.280 52.037 0.019 0.000 0.620 235 A CB -0.528 18.485 19.000 0.021 0.000 0.819 235 A HN 0.176 nan 8.150 nan 0.000 0.442 236 I N -0.235 120.378 120.570 0.071 0.000 2.226 236 I HA -0.282 3.903 4.170 0.024 0.000 0.245 236 I C 2.983 179.205 176.117 0.175 0.000 1.100 236 I CA 1.008 62.388 61.300 0.133 0.000 1.374 236 I CB -0.355 37.727 38.000 0.137 0.000 1.057 236 I HN 0.362 nan 8.210 nan 0.000 0.413 237 A N 0.848 123.724 122.820 0.093 0.000 1.883 237 A HA -0.214 4.121 4.320 0.024 0.000 0.217 237 A C 2.559 180.155 177.584 0.021 0.000 1.186 237 A CA 2.040 54.106 52.037 0.048 0.000 0.624 237 A CB -0.934 18.067 19.000 0.001 0.000 0.822 237 A HN 0.437 nan 8.150 nan 0.000 0.444 238 A N -0.319 122.505 122.820 0.007 0.000 1.902 238 A HA -0.195 4.139 4.320 0.024 0.000 0.217 238 A C 2.152 179.718 177.584 -0.031 0.000 1.181 238 A CA 2.052 54.079 52.037 -0.016 0.000 0.623 238 A CB -0.490 18.500 19.000 -0.016 0.000 0.818 238 A HN 0.568 nan 8.150 nan 0.000 0.443 239 K N -1.136 119.241 120.400 -0.038 0.000 2.103 239 K HA -0.201 4.134 4.320 0.024 0.000 0.207 239 K C 1.400 177.877 176.600 -0.205 0.000 1.048 239 K CA 1.563 57.774 56.287 -0.126 0.000 0.930 239 K CB -0.268 32.133 32.500 -0.165 0.000 0.716 239 K HN 0.670 nan 8.250 nan 0.000 0.444 240 H N -0.151 118.899 119.070 -0.033 0.000 2.539 240 H HA 0.011 4.582 4.556 0.025 0.000 0.267 240 H C 0.211 175.450 175.328 -0.149 0.000 0.982 240 H CA 0.328 56.339 56.048 -0.062 0.000 1.146 240 H CB 0.105 29.837 29.762 -0.050 0.000 1.382 240 H HN 0.300 nan 8.280 nan 0.000 0.577 241 N N 1.533 120.207 118.700 -0.044 0.000 2.725 241 N HA -0.174 4.581 4.740 0.024 0.000 0.251 241 N C -0.928 174.491 175.510 -0.152 0.000 1.031 241 N CA 0.538 53.542 53.050 -0.077 0.000 0.720 241 N CB -0.494 37.960 38.487 -0.055 0.000 0.930 241 N HN 0.246 nan 8.380 nan 0.000 0.543 242 K N -0.813 119.471 120.400 -0.193 0.000 2.433 242 K HA 0.506 4.841 4.320 0.024 0.000 0.252 242 K C 0.309 176.818 176.600 -0.151 0.000 1.015 242 K CA -0.312 55.805 56.287 -0.282 0.000 0.860 242 K CB 0.927 33.032 32.500 -0.658 0.000 1.359 242 K HN 0.273 nan 8.250 nan 0.000 0.452 243 T N -2.502 111.981 114.554 -0.118 0.000 2.849 243 T HA 0.023 4.387 4.350 0.024 0.000 0.284 243 T C 1.397 176.074 174.700 -0.038 0.000 1.004 243 T CA 0.067 62.133 62.100 -0.058 0.000 1.021 243 T CB 1.041 69.891 68.868 -0.030 0.000 1.013 243 T HN 0.563 nan 8.240 nan 0.000 0.527 244 T N 0.615 115.158 114.554 -0.018 0.000 2.720 244 T HA -0.129 4.236 4.350 0.024 0.000 0.268 244 T C 2.229 176.935 174.700 0.010 0.000 1.037 244 T CA 1.888 63.984 62.100 -0.006 0.000 1.144 244 T CB -1.131 67.729 68.868 -0.013 0.000 0.864 244 T HN 0.813 nan 8.240 nan 0.000 0.444 245 A N 0.729 123.557 122.820 0.014 0.000 1.908 245 A HA -0.158 4.176 4.320 0.024 0.000 0.218 245 A C 2.290 179.909 177.584 0.057 0.000 1.181 245 A CA 2.015 54.074 52.037 0.036 0.000 0.627 245 A CB -0.806 18.217 19.000 0.039 0.000 0.818 245 A HN 0.716 nan 8.150 nan 0.000 0.445 246 Q N -0.643 119.183 119.800 0.044 0.000 2.124 246 Q HA -0.111 4.244 4.340 0.024 0.000 0.202 246 Q C 2.124 178.235 176.000 0.184 0.000 0.977 246 Q CA 1.577 57.429 55.803 0.082 0.000 0.850 246 Q CB -0.343 28.390 28.738 -0.008 0.000 0.901 246 Q HN 0.501 nan 8.270 nan 0.000 0.429 247 V N 1.022 121.021 119.914 0.142 0.000 2.343 247 V HA -0.259 3.876 4.120 0.024 0.000 0.247 247 V C 2.115 178.292 176.094 0.138 0.000 1.051 247 V CA 1.546 63.957 62.300 0.184 0.000 1.036 247 V CB -0.445 31.436 31.823 0.097 0.000 0.654 247 V HN 0.366 nan 8.190 nan 0.000 0.451 248 L N -0.898 120.385 121.223 0.100 0.000 2.191 248 L HA -0.147 4.207 4.340 0.024 0.000 0.212 248 L C 2.213 179.179 176.870 0.161 0.000 1.103 248 L CA 1.429 56.345 54.840 0.127 0.000 0.769 248 L CB -0.384 41.724 42.059 0.081 0.000 0.908 248 L HN 0.302 nan 8.230 nan 0.000 0.438 249 I N -0.947 119.689 120.570 0.110 0.000 2.400 249 I HA -0.174 4.011 4.170 0.024 0.000 0.248 249 I C 2.681 178.793 176.117 -0.009 0.000 1.109 249 I CA 0.482 61.816 61.300 0.058 0.000 1.425 249 I CB -0.089 37.935 38.000 0.040 0.000 1.094 249 I HN 0.120 nan 8.210 nan 0.000 0.425 250 R N 1.085 121.578 120.500 -0.012 0.000 2.115 250 R HA -0.200 4.154 4.340 0.024 0.000 0.230 250 R C 2.148 178.397 176.300 -0.084 0.000 1.111 250 R CA 1.420 57.420 56.100 -0.168 0.000 0.976 250 R CB -0.792 29.310 30.300 -0.329 0.000 0.870 250 R HN 0.252 nan 8.270 nan 0.000 0.445 251 F N 2.439 122.316 119.950 -0.122 0.000 2.043 251 F HA -0.107 4.435 4.527 0.025 0.000 0.297 251 F C -1.011 174.731 175.800 -0.097 0.000 1.121 251 F CA 1.413 59.353 58.000 -0.099 0.000 1.199 251 F CB -1.197 37.776 39.000 -0.045 0.000 0.968 251 F HN 0.091 nan 8.300 nan 0.000 0.478 252 P HA -0.180 nan 4.420 nan 0.000 0.218 252 P C 1.945 179.095 177.300 -0.250 0.000 1.149 252 P CA 1.597 64.477 63.100 -0.366 0.000 0.817 252 P CB -0.349 31.236 31.700 -0.192 0.000 0.785 253 M N 0.067 119.549 119.600 -0.196 0.000 2.108 253 M HA -0.153 4.341 4.480 0.024 0.000 0.261 253 M C 2.026 178.211 176.300 -0.192 0.000 1.066 253 M CA 1.677 56.860 55.300 -0.195 0.000 1.107 253 M CB -1.955 30.487 32.600 -0.263 0.000 1.356 253 M HN 0.109 nan 8.290 nan 0.000 0.406 254 Q N -0.626 119.052 119.800 -0.203 0.000 2.482 254 Q HA -0.010 4.345 4.340 0.024 0.000 0.209 254 Q C 1.348 177.248 176.000 -0.167 0.000 0.961 254 Q CA 0.306 56.007 55.803 -0.171 0.000 0.945 254 Q CB 0.043 28.692 28.738 -0.149 0.000 1.012 254 Q HN 0.521 nan 8.270 nan 0.000 0.515 255 R N 0.563 120.931 120.500 -0.221 0.000 2.359 255 R HA 0.101 4.456 4.340 0.024 0.000 0.231 255 R C 0.171 176.376 176.300 -0.157 0.000 0.913 255 R CA -0.033 55.939 56.100 -0.213 0.000 1.075 255 R CB -0.064 30.044 30.300 -0.319 0.000 1.087 255 R HN 0.283 nan 8.270 nan 0.000 0.515 256 N N 0.778 119.396 118.700 -0.137 0.000 2.776 256 N HA -0.165 4.590 4.740 0.024 0.000 0.249 256 N C -0.905 174.546 175.510 -0.100 0.000 1.111 256 N CA 0.006 52.993 53.050 -0.104 0.000 0.711 256 N CB -0.605 37.831 38.487 -0.085 0.000 1.065 256 N HN 0.162 nan 8.380 nan 0.000 0.556 257 L N 0.559 121.712 121.223 -0.116 0.000 2.352 257 L HA 0.606 4.961 4.340 0.024 0.000 0.269 257 L C 0.848 177.680 176.870 -0.064 0.000 1.034 257 L CA -1.028 53.756 54.840 -0.093 0.000 0.806 257 L CB 1.555 43.542 42.059 -0.120 0.000 1.244 257 L HN -0.235 nan 8.230 nan 0.000 0.447 258 V N 1.648 121.548 119.914 -0.024 0.000 2.785 258 V HA 0.435 4.570 4.120 0.024 0.000 0.300 258 V C -0.074 176.048 176.094 0.047 0.000 1.062 258 V CA -0.438 61.878 62.300 0.028 0.000 1.029 258 V CB 2.046 33.908 31.823 0.065 0.000 1.024 258 V HN 0.476 nan 8.190 nan 0.000 0.477 259 V N 5.663 125.616 119.914 0.066 0.000 2.888 259 V HA 0.623 4.757 4.120 0.024 0.000 0.309 259 V C -0.660 175.486 176.094 0.087 0.000 1.114 259 V CA -0.550 61.793 62.300 0.071 0.000 0.940 259 V CB 2.100 33.941 31.823 0.031 0.000 1.021 259 V HN 0.805 nan 8.190 nan 0.000 0.426 260 I N 3.935 124.574 120.570 0.115 0.000 2.956 260 I HA 0.538 4.722 4.170 0.024 0.000 0.311 260 I C -2.600 173.601 176.117 0.141 0.000 1.436 260 I CA -1.752 59.605 61.300 0.096 0.000 0.872 260 I CB 1.308 39.356 38.000 0.081 0.000 2.099 260 I HN 0.375 nan 8.210 nan 0.000 0.624 261 P HA 0.001 nan 4.420 nan 0.000 0.268 261 P C -0.611 176.759 177.300 0.118 0.000 1.205 261 P CA 0.135 63.323 63.100 0.147 0.000 0.771 261 P CB 1.173 32.967 31.700 0.156 0.000 0.858 262 K N 2.135 122.585 120.400 0.082 0.000 2.156 262 K HA 0.474 4.808 4.320 0.024 0.000 0.271 262 K C -0.899 175.702 176.600 0.002 0.000 0.995 262 K CA -0.388 55.915 56.287 0.027 0.000 0.890 262 K CB 0.975 33.477 32.500 0.004 0.000 1.073 262 K HN 0.489 nan 8.250 nan 0.000 0.454 263 S N 2.076 117.760 115.700 -0.027 0.000 2.550 263 S HA 0.355 4.839 4.470 0.024 0.000 0.270 263 S C -0.260 174.305 174.600 -0.059 0.000 1.145 263 S CA -0.512 57.667 58.200 -0.035 0.000 0.852 263 S CB 1.200 64.397 63.200 -0.005 0.000 1.119 263 S HN 0.420 nan 8.310 nan 0.000 0.465 264 V N 0.670 120.551 119.914 -0.056 0.000 3.427 264 V HA 0.462 4.596 4.120 0.024 0.000 0.305 264 V C 0.237 176.307 176.094 -0.041 0.000 1.412 264 V CA -0.033 62.234 62.300 -0.054 0.000 1.086 264 V CB 0.035 31.825 31.823 -0.055 0.000 0.964 264 V HN 0.685 nan 8.190 nan 0.000 0.439 265 T N 3.527 118.062 114.554 -0.030 0.000 2.733 265 T HA 0.382 4.746 4.350 0.024 0.000 0.294 265 T C -1.756 172.939 174.700 -0.007 0.000 0.956 265 T CA -0.745 61.344 62.100 -0.017 0.000 0.987 265 T CB 1.676 70.537 68.868 -0.011 0.000 0.920 265 T HN 0.177 nan 8.240 nan 0.000 0.470 266 P HA -0.213 nan 4.420 nan 0.000 0.216 266 P C 1.702 179.016 177.300 0.025 0.000 1.157 266 P CA 1.064 64.165 63.100 0.002 0.000 0.880 266 P CB 0.186 31.886 31.700 -0.001 0.000 0.791 267 E N 0.099 120.313 120.200 0.024 0.000 2.153 267 E HA -0.189 4.175 4.350 0.024 0.000 0.194 267 E C 1.924 178.557 176.600 0.054 0.000 0.988 267 E CA 1.044 57.467 56.400 0.038 0.000 0.811 267 E CB -0.628 29.087 29.700 0.026 0.000 0.746 267 E HN 0.269 nan 8.360 nan 0.000 0.466 268 R N 0.443 120.971 120.500 0.047 0.000 2.093 268 R HA 0.093 4.448 4.340 0.024 0.000 0.224 268 R C 2.588 178.955 176.300 0.110 0.000 1.101 268 R CA 1.024 57.163 56.100 0.064 0.000 0.979 268 R CB -0.282 30.042 30.300 0.041 0.000 0.877 268 R HN 0.188 nan 8.270 nan 0.000 0.441 269 I N 0.844 121.469 120.570 0.091 0.000 2.151 269 I HA -0.326 3.859 4.170 0.024 0.000 0.243 269 I C 2.596 178.895 176.117 0.303 0.000 1.080 269 I CA 1.554 62.936 61.300 0.137 0.000 1.339 269 I CB -0.414 37.578 38.000 -0.012 0.000 1.039 269 I HN 0.208 nan 8.210 nan 0.000 0.409 270 A N 0.011 122.955 122.820 0.207 0.000 1.898 270 A HA -0.246 4.089 4.320 0.024 0.000 0.216 270 A C 2.359 180.082 177.584 0.231 0.000 1.181 270 A CA 1.687 53.860 52.037 0.226 0.000 0.620 270 A CB -0.649 18.433 19.000 0.136 0.000 0.819 270 A HN 0.473 nan 8.150 nan 0.000 0.442 271 E N 0.631 120.929 120.200 0.165 0.000 2.070 271 E HA -0.261 4.104 4.350 0.024 0.000 0.197 271 E C 1.659 178.352 176.600 0.156 0.000 1.004 271 E CA 1.835 58.312 56.400 0.129 0.000 0.805 271 E CB -0.432 29.319 29.700 0.085 0.000 0.744 271 E HN 0.789 nan 8.360 nan 0.000 0.451 272 N N -0.980 117.844 118.700 0.206 0.000 2.381 272 N HA -0.122 4.633 4.740 0.024 0.000 0.182 272 N C 1.484 177.115 175.510 0.203 0.000 1.025 272 N CA 0.380 53.555 53.050 0.208 0.000 0.888 272 N CB -0.118 38.530 38.487 0.268 0.000 0.965 272 N HN 0.105 nan 8.380 nan 0.000 0.438 273 F N 1.584 121.577 119.950 0.073 0.000 2.664 273 F HA 0.150 4.691 4.527 0.024 0.000 0.296 273 F C 1.286 177.142 175.800 0.093 0.000 1.125 273 F CA 0.467 58.435 58.000 -0.052 0.000 1.444 273 F CB 0.287 39.168 39.000 -0.199 0.000 1.114 273 F HN -0.284 nan 8.300 nan 0.000 0.576 274 K N 1.209 121.690 120.400 0.135 0.000 3.006 274 K HA 0.169 4.504 4.320 0.024 0.000 0.262 274 K C 0.283 176.935 176.600 0.086 0.000 1.289 274 K CA 0.175 56.535 56.287 0.120 0.000 1.245 274 K CB -0.271 32.307 32.500 0.131 0.000 1.614 274 K HN 0.218 nan 8.250 nan 0.000 0.322 275 V N -1.985 117.915 119.914 -0.024 0.000 3.252 275 V HA 0.278 4.413 4.120 0.024 0.000 0.320 275 V C 0.107 175.963 176.094 -0.397 0.000 1.459 275 V CA -0.355 61.892 62.300 -0.089 0.000 1.095 275 V CB -0.537 31.153 31.823 -0.223 0.000 0.997 275 V HN 0.211 nan 8.190 nan 0.000 0.469 276 F N 2.525 122.424 119.950 -0.083 0.000 2.684 276 F HA 0.417 4.958 4.527 0.024 0.000 0.298 276 F C 1.186 176.974 175.800 -0.020 0.000 1.120 276 F CA -0.157 57.778 58.000 -0.108 0.000 1.332 276 F CB 0.582 39.480 39.000 -0.170 0.000 0.986 276 F HN 0.400 nan 8.300 nan 0.000 0.524 277 D N -0.659 119.852 120.400 0.185 0.000 2.539 277 D HA 0.107 4.762 4.640 0.024 0.000 0.232 277 D C -0.005 176.450 176.300 0.259 0.000 1.256 277 D CA 0.055 54.170 54.000 0.192 0.000 0.810 277 D CB -0.328 40.574 40.800 0.170 0.000 1.090 277 D HN 0.143 nan 8.370 nan 0.000 0.519 278 F N -0.402 119.528 119.950 -0.033 0.000 2.686 278 F HA 0.749 5.291 4.527 0.024 0.000 0.311 278 F C -1.761 173.990 175.800 -0.082 0.000 1.128 278 F CA -1.152 56.828 58.000 -0.033 0.000 0.946 278 F CB 1.175 40.158 39.000 -0.028 0.000 1.336 278 F HN -0.278 nan 8.300 nan 0.000 0.457 279 E N 2.387 122.465 120.200 -0.203 0.000 2.256 279 E HA 0.505 4.870 4.350 0.024 0.000 0.268 279 E C -1.377 175.066 176.600 -0.261 0.000 0.877 279 E CA -0.892 55.312 56.400 -0.327 0.000 0.757 279 E CB 2.845 32.475 29.700 -0.117 0.000 1.183 279 E HN 0.611 nan 8.360 nan 0.000 0.418 280 L N 2.468 123.471 121.223 -0.368 0.000 2.380 280 L HA 0.170 4.524 4.340 0.024 0.000 0.273 280 L C 0.840 177.696 176.870 -0.025 0.000 1.138 280 L CA -0.249 54.475 54.840 -0.192 0.000 0.832 280 L CB 0.606 42.574 42.059 -0.153 0.000 1.124 280 L HN 0.597 nan 8.230 nan 0.000 0.454 281 S N 1.186 116.939 115.700 0.088 0.000 2.608 281 S HA 0.106 4.590 4.470 0.024 0.000 0.261 281 S C 1.135 175.753 174.600 0.030 0.000 1.314 281 S CA -0.495 57.743 58.200 0.063 0.000 0.992 281 S CB 1.311 64.562 63.200 0.086 0.000 0.935 281 S HN 0.603 nan 8.310 nan 0.000 0.564 282 S N 0.393 116.103 115.700 0.016 0.000 2.382 282 S HA -0.183 4.302 4.470 0.024 0.000 0.228 282 S C 1.942 176.548 174.600 0.010 0.000 1.027 282 S CA 1.449 59.654 58.200 0.008 0.000 0.991 282 S CB -0.601 62.599 63.200 0.000 0.000 0.823 282 S HN 0.827 nan 8.310 nan 0.000 0.469 283 Q N 0.966 120.774 119.800 0.014 0.000 2.084 283 Q HA -0.194 4.160 4.340 0.024 0.000 0.202 283 Q C 1.246 177.246 176.000 0.000 0.000 0.978 283 Q CA 1.600 57.407 55.803 0.006 0.000 0.844 283 Q CB -0.124 28.622 28.738 0.013 0.000 0.898 283 Q HN 0.387 nan 8.270 nan 0.000 0.426 284 D N -0.040 120.376 120.400 0.027 0.000 2.123 284 D HA -0.184 4.471 4.640 0.024 0.000 0.196 284 D C 1.931 178.212 176.300 -0.033 0.000 0.992 284 D CA 1.180 55.191 54.000 0.018 0.000 0.833 284 D CB -0.093 40.758 40.800 0.085 0.000 0.954 284 D HN 0.332 nan 8.370 nan 0.000 0.455 285 M N 0.444 120.055 119.600 0.019 0.000 2.086 285 M HA -0.097 4.398 4.480 0.024 0.000 0.261 285 M C 2.276 178.602 176.300 0.044 0.000 1.067 285 M CA 1.208 56.563 55.300 0.092 0.000 1.116 285 M CB -1.421 31.238 32.600 0.098 0.000 1.348 285 M HN -0.044 nan 8.290 nan 0.000 0.407 286 T N 0.553 115.102 114.554 -0.007 0.000 2.746 286 T HA -0.117 4.248 4.350 0.024 0.000 0.267 286 T C 1.843 176.465 174.700 -0.130 0.000 1.039 286 T CA 1.956 64.033 62.100 -0.039 0.000 1.142 286 T CB -0.369 68.481 68.868 -0.030 0.000 0.866 286 T HN 0.414 nan 8.240 nan 0.000 0.444 287 T N 2.393 116.841 114.554 -0.177 0.000 2.708 287 T HA 0.031 4.396 4.350 0.024 0.000 0.266 287 T C 1.998 176.247 174.700 -0.751 0.000 1.037 287 T CA 0.917 62.816 62.100 -0.336 0.000 1.146 287 T CB -0.483 68.267 68.868 -0.198 0.000 0.865 287 T HN 0.240 nan 8.240 nan 0.000 0.435 288 L N 0.386 121.241 121.223 -0.613 0.000 2.046 288 L HA -0.042 4.313 4.340 0.024 0.000 0.208 288 L C 2.451 178.983 176.870 -0.562 0.000 1.077 288 L CA 1.048 55.395 54.840 -0.821 0.000 0.747 288 L CB -0.583 40.824 42.059 -1.086 0.000 0.896 288 L HN 0.240 nan 8.230 nan 0.000 0.432 289 L N -0.426 120.679 121.223 -0.197 0.000 2.191 289 L HA -0.195 4.160 4.340 0.024 0.000 0.212 289 L C 2.734 179.576 176.870 -0.047 0.000 1.103 289 L CA 1.385 56.249 54.840 0.039 0.000 0.769 289 L CB -0.542 41.573 42.059 0.094 0.000 0.908 289 L HN 0.402 nan 8.230 nan 0.000 0.438 290 S N -1.326 114.251 115.700 -0.206 0.000 2.507 290 S HA -0.149 4.335 4.470 0.024 0.000 0.235 290 S C 1.551 176.201 174.600 0.083 0.000 0.988 290 S CA 0.459 58.600 58.200 -0.097 0.000 0.944 290 S CB -0.440 62.682 63.200 -0.129 0.000 0.762 290 S HN 0.389 nan 8.310 nan 0.000 0.526 291 Y N 2.417 122.772 120.300 0.091 0.000 2.529 291 Y HA 0.336 4.901 4.550 0.024 0.000 0.290 291 Y C 1.130 177.177 175.900 0.244 0.000 1.177 291 Y CA -1.661 56.537 58.100 0.163 0.000 1.305 291 Y CB -1.438 37.136 38.460 0.189 0.000 1.047 291 Y HN 0.433 nan 8.280 nan 0.000 0.522 292 N N 2.383 121.270 118.700 0.312 0.000 2.356 292 N HA -0.073 4.682 4.740 0.024 0.000 0.252 292 N C 0.720 176.369 175.510 0.232 0.000 1.241 292 N CA 0.336 53.553 53.050 0.278 0.000 0.861 292 N CB 0.480 39.069 38.487 0.171 0.000 1.075 292 N HN 0.422 nan 8.380 nan 0.000 0.461 293 R N 1.819 122.469 120.500 0.250 0.000 2.569 293 R HA 0.130 4.485 4.340 0.024 0.000 0.422 293 R C -0.406 176.018 176.300 0.206 0.000 0.980 293 R CA -0.514 55.688 56.100 0.170 0.000 1.164 293 R CB -0.423 29.922 30.300 0.075 0.000 1.520 293 R HN 0.498 nan 8.270 nan 0.000 0.567 294 N N 0.936 119.763 118.700 0.213 0.000 2.727 294 N HA -0.211 4.544 4.740 0.024 0.000 0.249 294 N C -1.260 174.392 175.510 0.237 0.000 1.048 294 N CA 1.394 54.548 53.050 0.173 0.000 0.714 294 N CB -1.280 37.280 38.487 0.121 0.000 0.959 294 N HN 0.564 nan 8.380 nan 0.000 0.544 295 W N 1.537 122.935 121.300 0.163 0.000 2.335 295 W HA 0.375 5.051 4.660 0.027 0.000 0.307 295 W C 0.104 176.785 176.519 0.269 0.000 1.117 295 W CA -0.677 56.787 57.345 0.198 0.000 1.228 295 W CB 0.598 30.181 29.460 0.204 0.000 1.240 295 W HN -0.034 nan 8.180 nan 0.000 0.468 296 R N 4.994 125.186 120.500 -0.514 0.000 2.393 296 R HA 0.305 4.659 4.340 0.024 0.000 0.310 296 R C 0.718 176.573 176.300 -0.742 0.000 0.968 296 R CA -0.715 55.103 56.100 -0.470 0.000 0.867 296 R CB 1.867 32.005 30.300 -0.270 0.000 1.124 296 R HN 0.488 nan 8.270 nan 0.000 0.450 297 V N 1.170 120.822 119.914 -0.436 0.000 2.261 297 V HA -0.209 3.926 4.120 0.024 0.000 0.246 297 V C 0.700 177.072 176.094 0.463 0.000 1.047 297 V CA 1.393 63.724 62.300 0.051 0.000 1.015 297 V CB 0.052 32.045 31.823 0.282 0.000 0.642 297 V HN 0.785 nan 8.190 nan 0.000 0.446 298 C N 0.790 120.348 119.300 0.430 0.000 2.317 298 C HA 0.720 5.194 4.460 0.024 0.000 0.306 298 C C 1.187 176.470 174.990 0.489 0.000 1.087 298 C CA -0.408 58.961 59.018 0.585 0.000 1.529 298 C CB -0.197 28.018 27.740 0.792 0.000 1.880 298 C HN 0.523 nan 8.230 nan 0.000 0.417 299 A N 2.281 125.267 122.820 0.278 0.000 2.390 299 A HA 0.396 4.730 4.320 0.024 0.000 0.232 299 A C 0.933 178.747 177.584 0.383 0.000 1.233 299 A CA -0.101 52.158 52.037 0.370 0.000 0.907 299 A CB -0.164 18.941 19.000 0.175 0.000 0.967 299 A HN 1.014 nan 8.150 nan 0.000 0.512 300 L N -0.642 120.661 121.223 0.133 0.000 3.762 300 L HA -0.205 4.149 4.340 0.024 0.000 0.460 300 L C 0.762 177.639 176.870 0.011 0.000 1.255 300 L CA 0.350 55.140 54.840 -0.083 0.000 0.783 300 L CB -1.530 40.212 42.059 -0.528 0.000 1.600 300 L HN 0.500 nan 8.230 nan 0.000 0.862 301 L N -0.482 120.685 121.223 -0.093 0.000 2.362 301 L HA -0.114 4.241 4.340 0.024 0.000 0.219 301 L C 2.150 178.933 176.870 -0.144 0.000 1.134 301 L CA 1.290 56.063 54.840 -0.111 0.000 0.807 301 L CB -0.336 41.630 42.059 -0.156 0.000 0.927 301 L HN 0.857 nan 8.230 nan 0.000 0.447 302 S N -2.099 113.517 115.700 -0.140 0.000 2.561 302 S HA -0.063 4.422 4.470 0.024 0.000 0.225 302 S C 1.260 175.796 174.600 -0.107 0.000 0.977 302 S CA 0.095 58.220 58.200 -0.125 0.000 0.926 302 S CB -0.449 62.667 63.200 -0.140 0.000 0.769 302 S HN 0.451 nan 8.310 nan 0.000 0.533 303 C N 2.387 121.622 119.300 -0.108 0.000 2.994 303 C HA 0.359 4.833 4.460 0.024 0.000 0.284 303 C C 2.349 177.208 174.990 -0.219 0.000 1.404 303 C CA -0.097 58.875 59.018 -0.077 0.000 1.775 303 C CB -1.269 26.486 27.740 0.024 0.000 2.458 303 C HN 0.791 nan 8.230 nan 0.000 0.593 304 T N -2.191 112.060 114.554 -0.506 0.000 3.007 304 T HA -0.093 4.272 4.350 0.024 0.000 0.270 304 T C 1.470 175.965 174.700 -0.342 0.000 1.107 304 T CA 1.655 63.196 62.100 -0.933 0.000 1.118 304 T CB -0.204 68.272 68.868 -0.652 0.000 0.889 304 T HN 0.383 nan 8.240 nan 0.000 0.506 305 S N -0.122 115.496 115.700 -0.137 0.000 2.535 305 S HA 0.117 4.602 4.470 0.024 0.000 0.214 305 S C 0.579 175.193 174.600 0.023 0.000 0.980 305 S CA -0.561 57.624 58.200 -0.026 0.000 0.907 305 S CB -0.392 62.779 63.200 -0.047 0.000 0.790 305 S HN 0.652 nan 8.310 nan 0.000 0.510 306 H N 3.282 122.323 119.070 -0.048 0.000 2.972 306 H HA 0.019 4.587 4.556 0.020 0.000 0.343 306 H C 1.395 176.734 175.328 0.019 0.000 1.054 306 H CA 0.797 56.840 56.048 -0.009 0.000 1.412 306 H CB 0.735 30.507 29.762 0.016 0.000 1.385 306 H HN 0.289 nan 8.280 nan 0.000 0.600 307 K N 3.174 123.599 120.400 0.042 0.000 2.152 307 K HA -0.127 4.208 4.320 0.024 0.000 0.206 307 K C 0.130 176.812 176.600 0.137 0.000 1.048 307 K CA 1.836 58.167 56.287 0.073 0.000 0.933 307 K CB 0.261 32.753 32.500 -0.012 0.000 0.721 307 K HN 0.498 nan 8.250 nan 0.000 0.447 308 D N 0.186 120.746 120.400 0.267 0.000 2.388 308 D HA -0.021 4.633 4.640 0.024 0.000 0.221 308 D C -0.498 175.753 176.300 -0.082 0.000 1.133 308 D CA -0.349 53.675 54.000 0.041 0.000 0.831 308 D CB -0.127 40.660 40.800 -0.023 0.000 0.962 308 D HN 0.163 nan 8.370 nan 0.000 0.502 309 Y N 3.691 123.922 120.300 -0.116 0.000 2.805 309 Y HA -0.027 4.536 4.550 0.021 0.000 0.331 309 Y C -1.335 174.350 175.900 -0.358 0.000 1.241 309 Y CA -0.988 56.944 58.100 -0.281 0.000 1.546 309 Y CB 0.956 39.244 38.460 -0.287 0.000 1.248 309 Y HN -0.058 nan 8.280 nan 0.000 0.559 310 P HA -0.021 nan 4.420 nan 0.000 0.239 310 P C -0.025 176.920 177.300 -0.592 0.000 1.188 310 P CA 0.888 63.487 63.100 -0.834 0.000 0.794 310 P CB 0.286 31.425 31.700 -0.934 0.000 0.937 311 F N -1.330 118.219 119.950 -0.670 0.000 2.708 311 F HA 0.268 4.814 4.527 0.030 0.000 0.300 311 F C 1.893 177.751 175.800 0.098 0.000 1.118 311 F CA -0.638 57.227 58.000 -0.225 0.000 1.307 311 F CB -0.910 37.985 39.000 -0.176 0.000 0.986 311 F HN -0.053 nan 8.300 nan 0.000 0.522 312 H N -0.434 118.827 119.070 0.318 0.000 2.415 312 H HA 0.089 4.659 4.556 0.024 0.000 0.297 312 H C 0.909 176.333 175.328 0.161 0.000 1.048 312 H CA 0.618 56.819 56.048 0.256 0.000 1.365 312 H CB 0.174 30.056 29.762 0.201 0.000 1.421 312 H HN 0.049 nan 8.280 nan 0.000 0.533 313 E N 1.443 121.787 120.200 0.240 0.000 2.413 313 E HA -0.080 4.285 4.350 0.024 0.000 0.263 313 E C 1.345 178.044 176.600 0.166 0.000 1.015 313 E CA 0.136 56.614 56.400 0.130 0.000 0.916 313 E CB 0.980 30.692 29.700 0.020 0.000 0.947 313 E HN 0.488 nan 8.360 nan 0.000 0.440 314 E N 2.565 122.861 120.200 0.160 0.000 2.130 314 E HA -0.190 4.174 4.350 0.024 0.000 0.196 314 E C 0.176 176.984 176.600 0.346 0.000 0.998 314 E CA 1.220 57.764 56.400 0.240 0.000 0.806 314 E CB 0.128 29.995 29.700 0.279 0.000 0.738 314 E HN 0.388 nan 8.360 nan 0.000 0.459 315 F N 0.000 120.025 119.950 0.125 0.000 2.286 315 F HA 0.000 4.543 4.527 0.027 0.000 0.279 315 F CA 0.000 58.070 58.000 0.117 0.000 1.383 315 F CB 0.000 39.000 39.000 0.000 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574