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 3ghr_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 0.000 176.352 176.300 0.087 0.000 1.140 0 M CA 0.000 55.332 55.300 0.053 0.000 0.988 0 M CB 0.000 32.612 32.600 0.020 0.000 1.302 1 A N 1.644 124.482 122.820 0.030 0.000 2.565 1 A HA 0.295 4.635 4.320 0.034 0.000 0.237 1 A C 0.927 178.544 177.584 0.055 0.000 1.053 1 A CA 0.730 52.776 52.037 0.016 0.000 0.755 1 A CB -0.107 18.891 19.000 -0.005 0.000 0.980 1 A HN 1.097 nan 8.150 nan 0.000 0.506 2 S N 2.135 117.836 115.700 0.002 0.000 2.501 2 S HA 0.137 4.628 4.470 0.034 0.000 0.220 2 S C 0.738 175.360 174.600 0.037 0.000 0.997 2 S CA 0.139 58.344 58.200 0.007 0.000 0.919 2 S CB 0.064 63.140 63.200 -0.207 0.000 0.778 2 S HN 0.734 nan 8.310 nan 0.000 0.523 3 R N -0.085 120.414 120.500 -0.002 0.000 2.807 3 R HA 0.670 5.030 4.340 0.034 0.000 0.276 3 R C -1.471 174.804 176.300 -0.043 0.000 0.979 3 R CA -0.717 55.364 56.100 -0.032 0.000 0.928 3 R CB 1.935 32.211 30.300 -0.040 0.000 1.191 3 R HN 0.262 nan 8.270 nan 0.000 0.471 4 I N 2.131 122.656 120.570 -0.075 0.000 2.441 4 I HA 0.267 4.458 4.170 0.034 0.000 0.295 4 I C -0.959 175.113 176.117 -0.075 0.000 0.994 4 I CA -1.289 59.968 61.300 -0.072 0.000 1.144 4 I CB 1.547 39.500 38.000 -0.079 0.000 1.314 4 I HN 0.439 nan 8.210 nan 0.000 0.445 5 L N 8.084 129.276 121.223 -0.051 0.000 2.360 5 L HA 0.374 4.734 4.340 0.034 0.000 0.276 5 L C -0.858 175.990 176.870 -0.036 0.000 1.121 5 L CA 0.355 55.174 54.840 -0.036 0.000 0.845 5 L CB 0.468 42.511 42.059 -0.026 0.000 1.143 5 L HN 0.492 nan 8.230 nan 0.000 0.452 6 L N 4.086 125.296 121.223 -0.022 0.000 2.416 6 L HA 0.346 4.707 4.340 0.034 0.000 0.262 6 L C 1.108 177.978 176.870 0.000 0.000 1.093 6 L CA -0.695 54.140 54.840 -0.009 0.000 0.801 6 L CB 0.678 42.750 42.059 0.022 0.000 1.191 6 L HN 0.755 nan 8.230 nan 0.000 0.459 7 N N 0.404 119.107 118.700 0.004 0.000 2.515 7 N HA -0.146 4.615 4.740 0.034 0.000 0.191 7 N C 0.571 176.097 175.510 0.027 0.000 1.182 7 N CA 0.318 53.374 53.050 0.011 0.000 0.879 7 N CB -0.526 37.965 38.487 0.007 0.000 0.984 7 N HN 0.646 nan 8.380 nan 0.000 0.453 8 N N -0.599 118.114 118.700 0.022 0.000 2.270 8 N HA 0.125 4.886 4.740 0.034 0.000 0.198 8 N C 1.070 176.580 175.510 0.000 0.000 1.117 8 N CA 0.475 53.529 53.050 0.007 0.000 0.845 8 N CB -0.167 38.307 38.487 -0.021 0.000 0.980 8 N HN 0.274 nan 8.380 nan 0.000 0.486 9 G N -0.894 107.911 108.800 0.008 0.000 2.199 9 G HA2 -0.198 3.783 3.960 0.034 0.000 0.254 9 G HA3 -0.198 3.783 3.960 0.034 0.000 0.254 9 G C 0.226 175.132 174.900 0.011 0.000 0.982 9 G CA 0.261 45.364 45.100 0.004 0.000 0.632 9 G HN 0.833 nan 8.290 nan 0.000 0.529 10 A N -0.181 122.657 122.820 0.030 0.000 2.279 10 A HA 0.781 5.121 4.320 0.034 0.000 0.303 10 A C 0.274 177.896 177.584 0.063 0.000 1.108 10 A CA -0.178 51.898 52.037 0.065 0.000 0.830 10 A CB 0.742 19.811 19.000 0.116 0.000 1.106 10 A HN 0.331 nan 8.150 nan 0.000 0.493 11 K N 0.607 121.048 120.400 0.068 0.000 2.182 11 K HA 0.503 4.843 4.320 0.034 0.000 0.262 11 K C -0.879 175.674 176.600 -0.079 0.000 0.957 11 K CA -0.087 56.200 56.287 -0.001 0.000 0.842 11 K CB 1.839 34.339 32.500 0.001 0.000 1.099 11 K HN 0.750 nan 8.250 nan 0.000 0.438 12 M N 4.431 123.851 119.600 -0.300 0.000 2.243 12 M HA 0.355 4.855 4.480 0.034 0.000 0.324 12 M C -2.567 173.471 176.300 -0.437 0.000 1.031 12 M CA -2.126 52.690 55.300 -0.806 0.000 0.949 12 M CB 1.730 33.763 32.600 -0.944 0.000 1.615 12 M HN 0.205 nan 8.290 nan 0.000 0.430 13 P HA 0.031 nan 4.420 nan 0.000 0.267 13 P C 0.580 177.925 177.300 0.075 0.000 1.205 13 P CA 0.059 63.149 63.100 -0.017 0.000 0.765 13 P CB 0.172 31.957 31.700 0.140 0.000 0.828 14 I N 0.907 121.534 120.570 0.096 0.000 2.546 14 I HA 0.004 4.195 4.170 0.034 0.000 0.255 14 I C 0.261 176.454 176.117 0.126 0.000 1.163 14 I CA 1.197 62.545 61.300 0.081 0.000 1.457 14 I CB -0.104 37.912 38.000 0.027 0.000 1.092 14 I HN 0.123 nan 8.210 nan 0.000 0.434 15 L N 2.804 124.152 121.223 0.208 0.000 2.289 15 L HA 0.651 5.012 4.340 0.034 0.000 0.285 15 L C 0.300 177.294 176.870 0.206 0.000 1.049 15 L CA 0.247 55.191 54.840 0.174 0.000 0.804 15 L CB 0.908 43.073 42.059 0.177 0.000 1.195 15 L HN 0.301 nan 8.230 nan 0.000 0.428 16 G N 3.260 112.064 108.800 0.008 0.000 2.680 16 G HA2 0.530 4.510 3.960 0.034 0.000 0.290 16 G HA3 0.530 4.510 3.960 0.034 0.000 0.290 16 G C -1.839 173.138 174.900 0.128 0.000 1.355 16 G CA -0.578 44.405 45.100 -0.195 0.000 0.903 16 G HN 0.386 nan 8.290 nan 0.000 0.474 17 L N 1.385 122.667 121.223 0.098 0.000 2.264 17 L HA 0.707 5.067 4.340 0.034 0.000 0.289 17 L C 0.827 177.703 176.870 0.009 0.000 1.044 17 L CA -0.231 54.609 54.840 -0.000 0.000 0.807 17 L CB 0.871 42.785 42.059 -0.243 0.000 1.192 17 L HN 0.655 nan 8.230 nan 0.000 0.425 18 G N 1.951 110.777 108.800 0.044 0.000 2.503 18 G HA2 0.414 4.394 3.960 0.034 0.000 0.257 18 G HA3 0.414 4.394 3.960 0.034 0.000 0.257 18 G C 0.448 175.383 174.900 0.058 0.000 1.214 18 G CA 0.307 45.458 45.100 0.084 0.000 0.839 18 G HN 0.808 nan 8.290 nan 0.000 0.559 19 T N -2.744 111.874 114.554 0.107 0.000 3.087 19 T HA 0.055 4.426 4.350 0.034 0.000 0.283 19 T C 0.146 174.846 174.700 -0.001 0.000 0.956 19 T CA -0.507 61.644 62.100 0.085 0.000 0.894 19 T CB -0.071 68.897 68.868 0.166 0.000 1.160 19 T HN 0.449 nan 8.240 nan 0.000 0.532 20 W N 3.892 124.910 121.300 -0.470 0.000 2.308 20 W HA 0.444 5.127 4.660 0.038 0.000 0.324 20 W C 0.542 176.838 176.519 -0.372 0.000 1.387 20 W CA -0.432 56.395 57.345 -0.863 0.000 1.250 20 W CB 0.069 28.866 29.460 -1.105 0.000 1.257 20 W HN 0.434 nan 8.180 nan 0.000 0.554 21 K N 2.051 122.175 120.400 -0.459 0.000 3.548 21 K HA -0.184 4.156 4.320 0.034 0.000 0.296 21 K C 0.307 176.763 176.600 -0.239 0.000 1.324 21 K CA 1.038 57.044 56.287 -0.469 0.000 0.976 21 K CB -1.849 30.180 32.500 -0.783 0.000 1.294 21 K HN 0.367 nan 8.250 nan 0.000 0.464 22 S N 2.540 118.152 115.700 -0.147 0.000 2.465 22 S HA 0.193 4.684 4.470 0.034 0.000 0.280 22 S C -2.154 172.418 174.600 -0.047 0.000 1.232 22 S CA -0.775 57.373 58.200 -0.086 0.000 1.066 22 S CB 0.570 63.742 63.200 -0.047 0.000 0.929 22 S HN 0.002 nan 8.310 nan 0.000 0.494 23 P HA 0.148 nan 4.420 nan 0.000 0.269 23 P C -1.949 175.348 177.300 -0.006 0.000 1.209 23 P CA -1.275 61.810 63.100 -0.026 0.000 0.776 23 P CB 0.139 31.819 31.700 -0.034 0.000 0.876 24 P HA -0.079 nan 4.420 nan 0.000 0.220 24 P C 1.310 178.615 177.300 0.008 0.000 1.148 24 P CA 1.480 64.591 63.100 0.018 0.000 0.803 24 P CB -0.217 31.499 31.700 0.027 0.000 0.782 25 G N -0.879 107.921 108.800 0.001 0.000 2.920 25 G HA2 -0.123 3.858 3.960 0.034 0.000 0.208 25 G HA3 -0.123 3.858 3.960 0.034 0.000 0.208 25 G C 1.216 176.111 174.900 -0.009 0.000 1.159 25 G CA 0.221 45.319 45.100 -0.003 0.000 0.784 25 G HN 0.316 nan 8.290 nan 0.000 0.535 26 Q N -1.076 118.716 119.800 -0.014 0.000 2.288 26 Q HA 0.218 4.579 4.340 0.034 0.000 0.256 26 Q C 2.108 178.094 176.000 -0.023 0.000 0.835 26 Q CA -0.112 55.679 55.803 -0.021 0.000 0.958 26 Q CB 0.646 29.367 28.738 -0.029 0.000 1.125 26 Q HN 0.246 nan 8.270 nan 0.000 0.513 27 V N 0.798 120.702 119.914 -0.016 0.000 2.719 27 V HA -0.166 3.974 4.120 0.034 0.000 0.252 27 V C 1.785 177.870 176.094 -0.016 0.000 1.065 27 V CA 2.034 64.324 62.300 -0.016 0.000 1.086 27 V CB -0.088 31.737 31.823 0.003 0.000 0.700 27 V HN 0.378 nan 8.190 nan 0.000 0.467 28 T N -0.041 114.507 114.554 -0.010 0.000 2.708 28 T HA -0.228 4.142 4.350 0.034 0.000 0.266 28 T C 1.758 176.445 174.700 -0.021 0.000 1.037 28 T CA 1.979 64.072 62.100 -0.011 0.000 1.146 28 T CB -0.228 68.637 68.868 -0.006 0.000 0.865 28 T HN 0.716 nan 8.240 nan 0.000 0.435 29 E N 0.988 121.174 120.200 -0.022 0.000 2.110 29 E HA -0.123 4.248 4.350 0.034 0.000 0.193 29 E C 2.376 178.951 176.600 -0.041 0.000 0.988 29 E CA 0.985 57.369 56.400 -0.027 0.000 0.804 29 E CB -0.221 29.465 29.700 -0.023 0.000 0.745 29 E HN 0.465 nan 8.360 nan 0.000 0.458 30 A N 0.599 123.390 122.820 -0.049 0.000 1.902 30 A HA -0.145 4.195 4.320 0.034 0.000 0.217 30 A C 2.398 179.918 177.584 -0.106 0.000 1.181 30 A CA 1.586 53.577 52.037 -0.076 0.000 0.623 30 A CB -0.663 18.291 19.000 -0.076 0.000 0.818 30 A HN 0.237 nan 8.150 nan 0.000 0.443 31 V N -0.019 119.846 119.914 -0.082 0.000 2.453 31 V HA -0.235 3.906 4.120 0.034 0.000 0.247 31 V C 2.410 178.460 176.094 -0.073 0.000 1.048 31 V CA 2.210 64.458 62.300 -0.088 0.000 1.049 31 V CB -0.659 31.136 31.823 -0.046 0.000 0.672 31 V HN 0.534 nan 8.190 nan 0.000 0.457 32 K N -0.155 120.214 120.400 -0.051 0.000 2.032 32 K HA -0.156 4.184 4.320 0.034 0.000 0.209 32 K C 2.102 178.675 176.600 -0.045 0.000 1.048 32 K CA 1.559 57.824 56.287 -0.038 0.000 0.927 32 K CB -0.482 32.002 32.500 -0.027 0.000 0.712 32 K HN 0.308 nan 8.250 nan 0.000 0.441 33 V N 1.428 121.310 119.914 -0.054 0.000 2.295 33 V HA -0.291 3.850 4.120 0.034 0.000 0.246 33 V C 2.376 178.431 176.094 -0.066 0.000 1.049 33 V CA 2.072 64.343 62.300 -0.049 0.000 1.024 33 V CB -0.753 31.043 31.823 -0.044 0.000 0.648 33 V HN 0.397 nan 8.190 nan 0.000 0.447 34 A N -0.019 122.715 122.820 -0.144 0.000 1.873 34 A HA -0.234 4.107 4.320 0.034 0.000 0.218 34 A C 2.179 179.735 177.584 -0.046 0.000 1.193 34 A CA 2.283 54.175 52.037 -0.241 0.000 0.629 34 A CB -0.628 18.016 19.000 -0.594 0.000 0.826 34 A HN 0.516 nan 8.150 nan 0.000 0.447 35 I N -0.226 120.315 120.570 -0.049 0.000 2.226 35 I HA -0.235 3.955 4.170 0.034 0.000 0.245 35 I C 1.786 177.882 176.117 -0.035 0.000 1.100 35 I CA 1.470 62.760 61.300 -0.017 0.000 1.374 35 I CB -0.495 37.499 38.000 -0.010 0.000 1.057 35 I HN 0.253 nan 8.210 nan 0.000 0.413 36 D N 0.417 120.797 120.400 -0.033 0.000 2.178 36 D HA -0.132 4.529 4.640 0.034 0.000 0.201 36 D C 2.066 178.341 176.300 -0.043 0.000 0.980 36 D CA 1.525 55.508 54.000 -0.029 0.000 0.842 36 D CB -0.107 40.682 40.800 -0.019 0.000 0.948 36 D HN 0.377 nan 8.370 nan 0.000 0.472 37 V N -3.779 116.101 119.914 -0.057 0.000 3.649 37 V HA 0.546 4.687 4.120 0.034 0.000 0.275 37 V C 1.338 177.240 176.094 -0.320 0.000 1.281 37 V CA 0.859 63.106 62.300 -0.088 0.000 1.143 37 V CB 0.415 32.239 31.823 0.001 0.000 0.892 37 V HN 0.220 nan 8.190 nan 0.000 0.441 38 G N -1.285 107.280 108.800 -0.391 0.000 2.367 38 G HA2 -0.181 3.800 3.960 0.034 0.000 0.181 38 G HA3 -0.181 3.800 3.960 0.034 0.000 0.181 38 G C -0.242 174.250 174.900 -0.681 0.000 1.000 38 G CA -0.148 44.604 45.100 -0.580 0.000 0.693 38 G HN 0.471 nan 8.290 nan 0.000 0.480 39 Y N 1.233 121.092 120.300 -0.734 0.000 2.597 39 Y HA 0.498 5.068 4.550 0.034 0.000 0.336 39 Y C 1.808 177.680 175.900 -0.046 0.000 1.216 39 Y CA 0.263 58.204 58.100 -0.265 0.000 1.463 39 Y CB 0.639 39.029 38.460 -0.117 0.000 1.303 39 Y HN 0.004 nan 8.280 nan 0.000 0.576 40 R N 0.592 121.247 120.500 0.258 0.000 2.487 40 R HA 0.059 4.420 4.340 0.034 0.000 0.272 40 R C -0.501 175.995 176.300 0.326 0.000 0.928 40 R CA -0.009 56.227 56.100 0.226 0.000 1.077 40 R CB 0.173 30.581 30.300 0.179 0.000 1.265 40 R HN 0.765 nan 8.270 nan 0.000 0.537 41 H N 0.871 120.100 119.070 0.264 0.000 2.505 41 H HA 0.420 4.996 4.556 0.034 0.000 0.338 41 H C -0.920 174.561 175.328 0.255 0.000 1.057 41 H CA -0.642 55.576 56.048 0.283 0.000 1.202 41 H CB 1.124 31.032 29.762 0.243 0.000 1.466 41 H HN -0.199 nan 8.280 nan 0.000 0.499 42 I N 4.421 125.250 120.570 0.433 0.000 2.436 42 I HA 0.110 4.301 4.170 0.034 0.000 0.289 42 I C -0.424 175.867 176.117 0.289 0.000 1.010 42 I CA -0.607 60.828 61.300 0.225 0.000 1.098 42 I CB 1.466 39.548 38.000 0.138 0.000 1.266 42 I HN 0.737 nan 8.210 nan 0.000 0.434 43 D N 5.126 125.643 120.400 0.194 0.000 2.280 43 D HA 0.533 5.194 4.640 0.034 0.000 0.236 43 D C -0.846 175.591 176.300 0.229 0.000 1.082 43 D CA 0.120 54.259 54.000 0.232 0.000 0.834 43 D CB 0.980 41.905 40.800 0.207 0.000 1.100 43 D HN 0.518 nan 8.370 nan 0.000 0.486 44 C N 2.797 122.207 119.300 0.183 0.000 2.913 44 C HA 1.045 5.525 4.460 0.034 0.000 0.322 44 C C -0.378 174.567 174.990 -0.075 0.000 1.292 44 C CA -0.590 58.519 59.018 0.152 0.000 1.649 44 C CB 1.000 28.802 27.740 0.103 0.000 2.139 44 C HN 0.798 nan 8.230 nan 0.000 0.475 45 A N -0.791 121.863 122.820 -0.278 0.000 2.594 45 A HA 0.584 4.925 4.320 0.034 0.000 0.296 45 A C -0.060 177.369 177.584 -0.259 0.000 1.061 45 A CA -0.253 51.495 52.037 -0.482 0.000 0.689 45 A CB 0.219 18.531 19.000 -1.146 0.000 1.280 45 A HN 1.073 nan 8.150 nan 0.000 0.406 46 H N 1.378 120.351 119.070 -0.162 0.000 2.352 46 H HA -0.118 4.459 4.556 0.035 0.000 0.299 46 H C 1.606 176.804 175.328 -0.217 0.000 1.097 46 H CA 3.124 59.111 56.048 -0.102 0.000 1.311 46 H CB 0.296 30.029 29.762 -0.048 0.000 1.377 46 H HN 0.462 nan 8.280 nan 0.000 0.504 47 V N 0.202 119.802 119.914 -0.523 0.000 2.913 47 V HA -0.209 3.932 4.120 0.034 0.000 0.260 47 V C 1.262 177.190 176.094 -0.276 0.000 1.098 47 V CA 1.332 63.065 62.300 -0.946 0.000 1.121 47 V CB -0.790 30.139 31.823 -1.490 0.000 0.714 47 V HN 0.517 nan 8.190 nan 0.000 0.487 48 Y N 0.324 120.554 120.300 -0.118 0.000 2.571 48 Y HA 0.058 4.630 4.550 0.036 0.000 0.294 48 Y C 1.846 177.781 175.900 0.059 0.000 1.141 48 Y CA 0.000 58.138 58.100 0.063 0.000 1.308 48 Y CB -0.887 37.665 38.460 0.153 0.000 1.002 48 Y HN 0.478 nan 8.280 nan 0.000 0.551 49 Q N -0.140 119.729 119.800 0.114 0.000 2.489 49 Q HA -0.252 4.108 4.340 0.034 0.000 0.259 49 Q C -0.112 175.949 176.000 0.101 0.000 0.934 49 Q CA 0.828 56.683 55.803 0.087 0.000 1.131 49 Q CB -2.009 26.808 28.738 0.132 0.000 1.472 49 Q HN 0.677 nan 8.270 nan 0.000 0.560 50 N N -1.729 117.046 118.700 0.125 0.000 2.240 50 N HA 0.100 4.860 4.740 0.034 0.000 0.240 50 N C 0.491 176.060 175.510 0.098 0.000 1.277 50 N CA -0.071 53.043 53.050 0.107 0.000 0.873 50 N CB 0.322 38.876 38.487 0.112 0.000 1.222 50 N HN 0.198 nan 8.380 nan 0.000 0.507 51 E N 0.416 120.674 120.200 0.097 0.000 2.150 51 E HA -0.158 4.213 4.350 0.034 0.000 0.193 51 E C 0.989 177.625 176.600 0.061 0.000 0.985 51 E CA 0.786 57.237 56.400 0.084 0.000 0.814 51 E CB -0.037 29.717 29.700 0.091 0.000 0.752 51 E HN 0.349 nan 8.360 nan 0.000 0.466 52 N N 1.317 120.053 118.700 0.060 0.000 2.069 52 N HA -0.199 4.562 4.740 0.034 0.000 0.191 52 N C 1.469 176.998 175.510 0.031 0.000 1.031 52 N CA 1.527 54.603 53.050 0.042 0.000 0.852 52 N CB 0.071 38.585 38.487 0.044 0.000 1.018 52 N HN 0.060 nan 8.380 nan 0.000 0.423 53 E N -0.628 119.593 120.200 0.036 0.000 2.107 53 E HA -0.031 4.340 4.350 0.034 0.000 0.191 53 E C 2.087 178.700 176.600 0.022 0.000 0.982 53 E CA 0.615 57.030 56.400 0.026 0.000 0.809 53 E CB -0.230 29.486 29.700 0.027 0.000 0.756 53 E HN 0.110 nan 8.360 nan 0.000 0.459 54 V N 0.728 120.662 119.914 0.033 0.000 2.287 54 V HA -0.249 3.892 4.120 0.034 0.000 0.248 54 V C 2.277 178.379 176.094 0.013 0.000 1.053 54 V CA 2.120 64.436 62.300 0.027 0.000 1.027 54 V CB -1.148 30.705 31.823 0.050 0.000 0.646 54 V HN 0.461 nan 8.190 nan 0.000 0.447 55 G N -0.418 108.390 108.800 0.012 0.000 2.422 55 G HA2 -0.207 3.774 3.960 0.034 0.000 0.218 55 G HA3 -0.207 3.774 3.960 0.034 0.000 0.218 55 G C 1.669 176.566 174.900 -0.006 0.000 1.146 55 G CA 1.160 46.259 45.100 -0.003 0.000 0.769 55 G HN 0.384 nan 8.290 nan 0.000 0.547 56 V N 1.555 121.469 119.914 -0.000 0.000 2.287 56 V HA -0.203 3.938 4.120 0.034 0.000 0.248 56 V C 3.324 179.414 176.094 -0.007 0.000 1.053 56 V CA 2.170 64.468 62.300 -0.003 0.000 1.027 56 V CB -0.922 30.901 31.823 0.001 0.000 0.646 56 V HN 0.495 nan 8.190 nan 0.000 0.447 57 A N -0.113 122.703 122.820 -0.007 0.000 1.877 57 A HA -0.175 4.165 4.320 0.034 0.000 0.216 57 A C 2.176 179.752 177.584 -0.013 0.000 1.186 57 A CA 2.003 54.034 52.037 -0.011 0.000 0.620 57 A CB -0.561 18.430 19.000 -0.014 0.000 0.822 57 A HN 0.500 nan 8.150 nan 0.000 0.443 58 I N -0.516 120.046 120.570 -0.013 0.000 2.163 58 I HA -0.306 3.885 4.170 0.034 0.000 0.243 58 I C 2.717 178.821 176.117 -0.022 0.000 1.085 58 I CA 1.379 62.669 61.300 -0.017 0.000 1.347 58 I CB -0.389 37.596 38.000 -0.025 0.000 1.044 58 I HN 0.294 nan 8.210 nan 0.000 0.408 59 Q N 0.282 120.068 119.800 -0.022 0.000 2.084 59 Q HA -0.239 4.122 4.340 0.034 0.000 0.202 59 Q C 2.046 178.037 176.000 -0.016 0.000 0.978 59 Q CA 1.469 57.259 55.803 -0.022 0.000 0.844 59 Q CB -0.430 28.296 28.738 -0.020 0.000 0.898 59 Q HN 0.419 nan 8.270 nan 0.000 0.426 60 E N 0.718 120.911 120.200 -0.013 0.000 2.077 60 E HA -0.131 4.239 4.350 0.034 0.000 0.193 60 E C 1.587 178.181 176.600 -0.010 0.000 0.989 60 E CA 1.164 57.558 56.400 -0.010 0.000 0.800 60 E CB 0.119 29.814 29.700 -0.009 0.000 0.746 60 E HN 0.036 nan 8.360 nan 0.000 0.452 61 K N 0.012 120.405 120.400 -0.011 0.000 2.148 61 K HA -0.029 4.311 4.320 0.034 0.000 0.204 61 K C 2.241 178.836 176.600 -0.007 0.000 1.050 61 K CA 0.661 56.943 56.287 -0.009 0.000 0.942 61 K CB -0.317 32.178 32.500 -0.009 0.000 0.724 61 K HN 0.271 nan 8.250 nan 0.000 0.446 62 L N 0.349 121.566 121.223 -0.010 0.000 2.056 62 L HA -0.103 4.257 4.340 0.034 0.000 0.207 62 L C 2.813 179.679 176.870 -0.008 0.000 1.078 62 L CA 1.162 55.995 54.840 -0.010 0.000 0.749 62 L CB -0.384 41.664 42.059 -0.018 0.000 0.901 62 L HN 0.157 nan 8.230 nan 0.000 0.433 63 R N 0.598 121.093 120.500 -0.009 0.000 2.081 63 R HA -0.157 4.203 4.340 0.034 0.000 0.235 63 R C 1.816 178.113 176.300 -0.005 0.000 1.131 63 R CA 1.469 57.564 56.100 -0.007 0.000 0.960 63 R CB -0.029 30.267 30.300 -0.008 0.000 0.856 63 R HN 0.424 nan 8.270 nan 0.000 0.436 64 E N 0.323 120.520 120.200 -0.005 0.000 2.502 64 E HA -0.079 4.292 4.350 0.034 0.000 0.194 64 E C -0.214 176.385 176.600 -0.002 0.000 1.062 64 E CA 0.122 56.520 56.400 -0.004 0.000 0.867 64 E CB 0.311 30.008 29.700 -0.004 0.000 0.888 64 E HN 0.338 nan 8.360 nan 0.000 0.510 65 Q N -0.963 118.836 119.800 -0.002 0.000 2.493 65 Q HA -0.171 4.189 4.340 0.034 0.000 0.278 65 Q C 0.935 176.935 176.000 0.000 0.000 1.198 65 Q CA 0.202 56.005 55.803 0.000 0.000 0.880 65 Q CB -2.067 26.671 28.738 0.001 0.000 1.260 65 Q HN 0.178 nan 8.270 nan 0.000 0.470 66 V N -1.096 118.818 119.914 -0.001 0.000 2.515 66 V HA -0.029 4.112 4.120 0.034 0.000 0.250 66 V C 0.928 177.023 176.094 0.002 0.000 1.058 66 V CA 1.756 64.056 62.300 -0.001 0.000 1.064 66 V CB 0.647 32.468 31.823 -0.004 0.000 0.675 66 V HN 0.364 nan 8.190 nan 0.000 0.461 67 V N -0.668 119.249 119.914 0.005 0.000 3.048 67 V HA 0.422 4.562 4.120 0.034 0.000 0.303 67 V C -1.032 175.069 176.094 0.012 0.000 1.214 67 V CA -1.104 61.203 62.300 0.011 0.000 0.984 67 V CB 2.510 34.342 31.823 0.016 0.000 1.054 67 V HN 0.289 nan 8.190 nan 0.000 0.430 68 K N 2.651 123.063 120.400 0.018 0.000 2.118 68 K HA 0.427 4.768 4.320 0.034 0.000 0.264 68 K C 0.747 177.363 176.600 0.027 0.000 1.000 68 K CA -0.622 55.678 56.287 0.021 0.000 0.929 68 K CB 1.204 33.719 32.500 0.025 0.000 1.021 68 K HN 0.618 nan 8.250 nan 0.000 0.463 69 R N 2.364 122.879 120.500 0.024 0.000 2.105 69 R HA -0.194 4.167 4.340 0.034 0.000 0.239 69 R C 1.774 178.115 176.300 0.068 0.000 1.135 69 R CA 2.196 58.308 56.100 0.020 0.000 0.967 69 R CB -0.260 30.048 30.300 0.014 0.000 0.861 69 R HN 0.828 nan 8.270 nan 0.000 0.442 70 E N 0.184 120.438 120.200 0.091 0.000 2.265 70 E HA -0.220 4.151 4.350 0.034 0.000 0.196 70 E C 0.978 177.636 176.600 0.097 0.000 0.996 70 E CA 1.544 58.008 56.400 0.108 0.000 0.832 70 E CB -0.169 29.573 29.700 0.070 0.000 0.756 70 E HN 0.594 nan 8.360 nan 0.000 0.491 71 E N 0.500 120.748 120.200 0.078 0.000 2.435 71 E HA 0.144 4.515 4.350 0.034 0.000 0.195 71 E C 0.393 177.060 176.600 0.112 0.000 1.029 71 E CA -0.065 56.386 56.400 0.084 0.000 0.865 71 E CB 0.269 30.004 29.700 0.058 0.000 0.833 71 E HN 0.263 nan 8.360 nan 0.000 0.510 72 L N 0.583 121.866 121.223 0.101 0.000 2.379 72 L HA 0.346 4.707 4.340 0.034 0.000 0.269 72 L C -0.553 176.410 176.870 0.155 0.000 1.084 72 L CA -0.700 54.212 54.840 0.120 0.000 0.802 72 L CB 0.831 42.919 42.059 0.049 0.000 1.175 72 L HN -0.035 nan 8.230 nan 0.000 0.448 73 F N 3.812 123.798 119.950 0.058 0.000 2.532 73 F HA 0.464 5.012 4.527 0.034 0.000 0.365 73 F C -0.636 175.189 175.800 0.043 0.000 1.112 73 F CA -0.643 57.369 58.000 0.020 0.000 1.082 73 F CB 0.656 39.629 39.000 -0.046 0.000 1.319 73 F HN 0.075 nan 8.300 nan 0.000 0.457 74 I N 6.553 127.043 120.570 -0.134 0.000 2.336 74 I HA 0.410 4.601 4.170 0.034 0.000 0.292 74 I C -0.429 175.651 176.117 -0.061 0.000 0.991 74 I CA -0.940 60.347 61.300 -0.022 0.000 1.227 74 I CB 1.231 39.178 38.000 -0.088 0.000 1.366 74 I HN 0.110 nan 8.210 nan 0.000 0.466 75 V N 5.234 125.216 119.914 0.112 0.000 2.555 75 V HA 0.655 4.796 4.120 0.034 0.000 0.302 75 V C 0.168 176.328 176.094 0.110 0.000 1.038 75 V CA -0.331 62.045 62.300 0.126 0.000 0.887 75 V CB 1.875 33.849 31.823 0.251 0.000 0.991 75 V HN 0.909 nan 8.190 nan 0.000 0.434 76 S N 3.534 119.312 115.700 0.129 0.000 2.806 76 S HA 0.783 5.273 4.470 0.034 0.000 0.306 76 S C -1.489 173.149 174.600 0.063 0.000 1.167 76 S CA -0.817 57.455 58.200 0.120 0.000 0.847 76 S CB 2.057 65.354 63.200 0.162 0.000 1.216 76 S HN 0.723 nan 8.310 nan 0.000 0.532 77 K N 1.030 121.391 120.400 -0.066 0.000 2.498 77 K HA 0.443 4.783 4.320 0.034 0.000 0.254 77 K C -1.734 174.722 176.600 -0.241 0.000 0.933 77 K CA -0.773 55.309 56.287 -0.342 0.000 0.806 77 K CB 1.936 34.155 32.500 -0.467 0.000 1.301 77 K HN 0.428 nan 8.250 nan 0.000 0.432 78 L N 3.450 124.367 121.223 -0.510 0.000 2.369 78 L HA 0.225 4.586 4.340 0.034 0.000 0.279 78 L C -0.261 176.707 176.870 0.163 0.000 1.108 78 L CA 0.002 54.741 54.840 -0.168 0.000 0.852 78 L CB 0.204 42.069 42.059 -0.322 0.000 1.169 78 L HN 0.646 nan 8.230 nan 0.000 0.452 79 W N 5.792 127.180 121.300 0.148 0.000 2.129 79 W HA 0.096 4.783 4.660 0.046 0.000 0.349 79 W C 0.789 177.370 176.519 0.104 0.000 1.279 79 W CA -0.888 56.528 57.345 0.118 0.000 1.306 79 W CB 1.335 30.840 29.460 0.076 0.000 1.140 79 W HN 0.653 nan 8.180 nan 0.000 0.613 80 C N 1.265 119.485 119.300 -1.799 0.000 2.419 80 C HA -0.193 4.288 4.460 0.034 0.000 0.281 80 C C 2.486 176.849 174.990 -1.045 0.000 1.336 80 C CA 1.815 59.792 59.018 -1.735 0.000 1.770 80 C CB -1.768 24.218 27.740 -2.922 0.000 1.929 80 C HN 0.734 nan 8.230 nan 0.000 0.509 81 T N -3.265 110.920 114.554 -0.615 0.000 3.194 81 T HA 0.012 4.383 4.350 0.034 0.000 0.251 81 T C 0.504 174.950 174.700 -0.423 0.000 1.132 81 T CA 0.695 62.594 62.100 -0.335 0.000 1.028 81 T CB -0.556 68.224 68.868 -0.146 0.000 0.976 81 T HN 0.635 nan 8.240 nan 0.000 0.535 82 Y N -0.551 119.777 120.300 0.045 0.000 2.706 82 Y HA 0.420 4.990 4.550 0.034 0.000 0.255 82 Y C 1.745 177.738 175.900 0.155 0.000 1.163 82 Y CA -1.288 56.879 58.100 0.113 0.000 1.174 82 Y CB -0.288 38.247 38.460 0.124 0.000 1.200 82 Y HN 0.401 nan 8.280 nan 0.000 0.544 83 H N -0.399 118.681 119.070 0.017 0.000 2.495 83 H HA -0.009 4.559 4.556 0.021 0.000 0.287 83 H C 0.350 175.704 175.328 0.043 0.000 1.033 83 H CA 0.134 56.191 56.048 0.015 0.000 1.307 83 H CB 0.541 30.279 29.762 -0.040 0.000 1.401 83 H HN 0.275 nan 8.280 nan 0.000 0.555 84 E N 1.228 121.528 120.200 0.167 0.000 2.436 84 E HA -0.073 4.297 4.350 0.034 0.000 0.262 84 E C 1.332 177.987 176.600 0.092 0.000 1.063 84 E CA 0.089 56.555 56.400 0.111 0.000 0.944 84 E CB 0.730 30.483 29.700 0.088 0.000 0.950 84 E HN 0.197 nan 8.360 nan 0.000 0.444 85 K N 1.436 121.876 120.400 0.066 0.000 2.059 85 K HA -0.195 4.146 4.320 0.034 0.000 0.212 85 K C 1.516 178.145 176.600 0.047 0.000 1.050 85 K CA 1.863 58.178 56.287 0.047 0.000 0.927 85 K CB -0.368 32.154 32.500 0.036 0.000 0.714 85 K HN 0.618 nan 8.250 nan 0.000 0.447 86 G N -0.045 108.788 108.800 0.054 0.000 2.920 86 G HA2 0.043 4.023 3.960 0.034 0.000 0.208 86 G HA3 0.043 4.023 3.960 0.034 0.000 0.208 86 G C 1.117 176.059 174.900 0.070 0.000 1.159 86 G CA -0.061 45.069 45.100 0.051 0.000 0.784 86 G HN 0.233 nan 8.290 nan 0.000 0.535 87 L N -0.289 120.995 121.223 0.102 0.000 2.672 87 L HA 0.159 4.520 4.340 0.034 0.000 0.236 87 L C 2.437 179.390 176.870 0.138 0.000 1.092 87 L CA -0.076 54.856 54.840 0.153 0.000 0.887 87 L CB 0.339 42.545 42.059 0.245 0.000 1.168 87 L HN -0.001 nan 8.230 nan 0.000 0.502 88 V N 0.705 120.679 119.914 0.101 0.000 2.295 88 V HA -0.309 3.832 4.120 0.034 0.000 0.246 88 V C 2.573 178.685 176.094 0.031 0.000 1.049 88 V CA 1.996 64.346 62.300 0.083 0.000 1.024 88 V CB -0.401 31.455 31.823 0.055 0.000 0.648 88 V HN 0.419 nan 8.190 nan 0.000 0.447 89 K N 0.127 120.528 120.400 0.002 0.000 2.026 89 K HA -0.156 4.184 4.320 0.034 0.000 0.208 89 K C 2.158 178.719 176.600 -0.065 0.000 1.048 89 K CA 1.696 57.959 56.287 -0.042 0.000 0.929 89 K CB -0.622 31.857 32.500 -0.035 0.000 0.713 89 K HN 0.499 nan 8.250 nan 0.000 0.439 90 G N 0.253 109.031 108.800 -0.038 0.000 2.422 90 G HA2 -0.236 3.745 3.960 0.034 0.000 0.218 90 G HA3 -0.236 3.745 3.960 0.034 0.000 0.218 90 G C 1.535 176.353 174.900 -0.136 0.000 1.146 90 G CA 0.880 45.945 45.100 -0.058 0.000 0.769 90 G HN 0.440 nan 8.290 nan 0.000 0.547 91 A N -0.027 122.682 122.820 -0.184 0.000 1.877 91 A HA -0.122 4.218 4.320 0.034 0.000 0.216 91 A C 2.592 180.021 177.584 -0.257 0.000 1.186 91 A CA 1.811 53.609 52.037 -0.398 0.000 0.620 91 A CB -1.233 17.468 19.000 -0.498 0.000 0.822 91 A HN 0.501 nan 8.150 nan 0.000 0.443 92 C N -0.545 118.643 119.300 -0.187 0.000 2.429 92 C HA -0.135 4.346 4.460 0.034 0.000 0.277 92 C C 2.805 177.615 174.990 -0.300 0.000 1.262 92 C CA 1.632 60.417 59.018 -0.388 0.000 1.733 92 C CB -1.467 25.966 27.740 -0.510 0.000 2.010 92 C HN 0.692 nan 8.230 nan 0.000 0.483 93 Q N 0.176 119.852 119.800 -0.206 0.000 2.170 93 Q HA -0.205 4.156 4.340 0.034 0.000 0.203 93 Q C 2.182 178.103 176.000 -0.131 0.000 0.976 93 Q CA 1.757 57.468 55.803 -0.153 0.000 0.858 93 Q CB -0.166 28.508 28.738 -0.106 0.000 0.907 93 Q HN 0.580 nan 8.270 nan 0.000 0.433 94 K N 0.462 120.774 120.400 -0.147 0.000 2.026 94 K HA -0.107 4.234 4.320 0.034 0.000 0.208 94 K C 1.944 178.492 176.600 -0.086 0.000 1.048 94 K CA 1.842 58.060 56.287 -0.116 0.000 0.929 94 K CB -0.586 31.808 32.500 -0.177 0.000 0.713 94 K HN 0.012 nan 8.250 nan 0.000 0.439 95 T N 1.295 115.776 114.554 -0.121 0.000 2.708 95 T HA -0.081 4.290 4.350 0.034 0.000 0.266 95 T C 1.680 176.332 174.700 -0.080 0.000 1.037 95 T CA 1.582 63.647 62.100 -0.057 0.000 1.146 95 T CB -0.223 68.616 68.868 -0.049 0.000 0.865 95 T HN 0.137 nan 8.240 nan 0.000 0.435 96 L N 0.634 121.777 121.223 -0.134 0.000 2.042 96 L HA -0.122 4.238 4.340 0.034 0.000 0.210 96 L C 2.865 179.684 176.870 -0.084 0.000 1.076 96 L CA 1.088 55.852 54.840 -0.127 0.000 0.749 96 L CB -0.546 41.425 42.059 -0.146 0.000 0.893 96 L HN 0.232 nan 8.230 nan 0.000 0.432 97 S N -0.504 115.157 115.700 -0.067 0.000 2.368 97 S HA -0.180 4.310 4.470 0.034 0.000 0.225 97 S C 1.534 176.121 174.600 -0.022 0.000 1.030 97 S CA 1.336 59.511 58.200 -0.041 0.000 0.999 97 S CB -0.259 62.922 63.200 -0.031 0.000 0.844 97 S HN 0.427 nan 8.310 nan 0.000 0.459 98 D N 1.490 121.887 120.400 -0.006 0.000 2.117 98 D HA -0.004 4.657 4.640 0.034 0.000 0.198 98 D C 1.728 178.030 176.300 0.003 0.000 0.982 98 D CA 0.816 54.826 54.000 0.017 0.000 0.828 98 D CB -0.302 40.532 40.800 0.055 0.000 0.967 98 D HN 0.307 nan 8.370 nan 0.000 0.464 99 L N -0.109 121.105 121.223 -0.015 0.000 2.478 99 L HA 0.025 4.386 4.340 0.034 0.000 0.223 99 L C 0.590 177.431 176.870 -0.048 0.000 1.140 99 L CA 0.341 55.163 54.840 -0.029 0.000 0.842 99 L CB -0.244 41.788 42.059 -0.046 0.000 0.953 99 L HN -0.001 nan 8.230 nan 0.000 0.452 100 K N 0.138 120.509 120.400 -0.049 0.000 3.129 100 K HA -0.167 4.173 4.320 0.034 0.000 0.273 100 K C -0.437 176.117 176.600 -0.077 0.000 1.123 100 K CA 0.366 56.622 56.287 -0.051 0.000 0.800 100 K CB -1.757 30.721 32.500 -0.035 0.000 1.238 100 K HN 0.252 nan 8.250 nan 0.000 0.492 101 L N -0.108 121.050 121.223 -0.108 0.000 2.352 101 L HA 0.276 4.636 4.340 0.034 0.000 0.269 101 L C 1.234 178.023 176.870 -0.136 0.000 1.034 101 L CA -0.817 53.924 54.840 -0.165 0.000 0.806 101 L CB 1.043 42.956 42.059 -0.243 0.000 1.244 101 L HN 0.010 nan 8.230 nan 0.000 0.447 102 D N -0.250 120.068 120.400 -0.137 0.000 2.301 102 D HA 0.039 4.700 4.640 0.034 0.000 0.206 102 D C -0.485 175.828 176.300 0.020 0.000 0.979 102 D CA 1.087 55.068 54.000 -0.033 0.000 0.874 102 D CB 0.485 41.310 40.800 0.042 0.000 0.968 102 D HN 0.433 nan 8.370 nan 0.000 0.510 103 Y N -1.336 118.893 120.300 -0.119 0.000 2.597 103 Y HA 0.564 5.134 4.550 0.033 0.000 0.340 103 Y C -1.472 174.327 175.900 -0.169 0.000 1.097 103 Y CA -1.386 56.623 58.100 -0.151 0.000 1.037 103 Y CB 0.750 39.124 38.460 -0.143 0.000 1.305 103 Y HN -0.359 nan 8.280 nan 0.000 0.463 104 L N 2.723 123.892 121.223 -0.090 0.000 2.334 104 L HA 0.360 4.721 4.340 0.034 0.000 0.275 104 L C 0.428 177.258 176.870 -0.067 0.000 1.036 104 L CA -0.628 54.113 54.840 -0.165 0.000 0.807 104 L CB 1.358 43.319 42.059 -0.163 0.000 1.231 104 L HN 0.829 nan 8.230 nan 0.000 0.438 105 D N 1.378 121.614 120.400 -0.272 0.000 2.183 105 D HA -0.001 4.659 4.640 0.034 0.000 0.203 105 D C -0.028 176.015 176.300 -0.429 0.000 0.969 105 D CA 1.409 55.101 54.000 -0.512 0.000 0.842 105 D CB 0.595 40.564 40.800 -1.386 0.000 0.957 105 D HN 0.087 nan 8.370 nan 0.000 0.484 106 L N -0.240 120.831 121.223 -0.253 0.000 2.526 106 L HA 0.325 4.686 4.340 0.034 0.000 0.263 106 L C -2.097 174.827 176.870 0.091 0.000 0.943 106 L CA -0.894 53.933 54.840 -0.022 0.000 0.859 106 L CB 2.140 44.274 42.059 0.125 0.000 1.313 106 L HN -0.230 nan 8.230 nan 0.000 0.406 107 Y N 5.011 125.267 120.300 -0.073 0.000 2.361 107 Y HA 0.750 5.320 4.550 0.033 0.000 0.337 107 Y C -1.505 174.360 175.900 -0.059 0.000 0.965 107 Y CA -1.018 57.035 58.100 -0.078 0.000 1.091 107 Y CB 1.553 39.950 38.460 -0.105 0.000 1.182 107 Y HN 0.583 nan 8.280 nan 0.000 0.450 108 L N 6.595 127.637 121.223 -0.302 0.000 2.334 108 L HA 0.532 4.893 4.340 0.034 0.000 0.276 108 L C -0.375 176.270 176.870 -0.374 0.000 1.014 108 L CA -1.089 53.596 54.840 -0.257 0.000 0.815 108 L CB 2.007 43.948 42.059 -0.196 0.000 1.268 108 L HN 0.532 nan 8.230 nan 0.000 0.428 109 I N 1.844 122.288 120.570 -0.209 0.000 2.494 109 I HA -0.062 4.129 4.170 0.034 0.000 0.289 109 I C 1.315 177.429 176.117 -0.004 0.000 1.106 109 I CA 0.206 61.437 61.300 -0.115 0.000 1.369 109 I CB 0.405 38.416 38.000 0.018 0.000 1.410 109 I HN 0.719 nan 8.210 nan 0.000 0.523 110 H N 5.844 124.861 119.070 -0.088 0.000 2.321 110 H HA -0.067 4.509 4.556 0.033 0.000 0.300 110 H C -0.278 174.878 175.328 -0.286 0.000 1.087 110 H CA 1.231 57.214 56.048 -0.108 0.000 1.319 110 H CB 0.428 30.245 29.762 0.091 0.000 1.379 110 H HN 0.535 nan 8.280 nan 0.000 0.501 111 W N -1.305 120.025 121.300 0.049 0.000 3.033 111 W HA 0.276 4.953 4.660 0.029 0.000 0.336 111 W C -1.901 174.568 176.519 -0.083 0.000 1.173 111 W CA -2.174 55.115 57.345 -0.092 0.000 1.185 111 W CB 1.337 30.562 29.460 -0.392 0.000 1.425 111 W HN -0.133 nan 8.180 nan 0.000 0.536 112 P HA -0.005 nan 4.420 nan 0.000 0.245 112 P C 0.309 177.460 177.300 -0.248 0.000 1.212 112 P CA 0.615 63.469 63.100 -0.410 0.000 0.774 112 P CB 0.001 31.076 31.700 -1.042 0.000 0.999 113 T N -2.176 112.157 114.554 -0.367 0.000 2.767 113 T HA 0.607 4.978 4.350 0.034 0.000 0.288 113 T C 0.593 174.764 174.700 -0.881 0.000 0.963 113 T CA -0.754 60.915 62.100 -0.718 0.000 1.019 113 T CB 1.648 69.959 68.868 -0.928 0.000 0.923 113 T HN -0.016 nan 8.240 nan 0.000 0.468 114 G N 2.619 111.103 108.800 -0.527 0.000 2.395 114 G HA2 0.571 4.551 3.960 0.034 0.000 0.283 114 G HA3 0.571 4.551 3.960 0.034 0.000 0.283 114 G C -0.992 173.868 174.900 -0.067 0.000 1.178 114 G CA -0.583 44.123 45.100 -0.657 0.000 0.837 114 G HN 0.573 nan 8.290 nan 0.000 0.518 115 F N -0.053 119.703 119.950 -0.324 0.000 2.556 115 F HA 0.500 5.043 4.527 0.027 0.000 0.327 115 F C 0.689 176.415 175.800 -0.123 0.000 1.059 115 F CA -2.141 55.756 58.000 -0.171 0.000 0.953 115 F CB 1.783 40.649 39.000 -0.222 0.000 1.227 115 F HN 0.376 nan 8.300 nan 0.000 0.478 116 K N 4.243 124.726 120.400 0.138 0.000 2.491 116 K HA 0.056 4.397 4.320 0.034 0.000 0.279 116 K C -2.448 174.174 176.600 0.037 0.000 1.026 116 K CA -0.966 55.357 56.287 0.059 0.000 1.070 116 K CB 0.167 32.688 32.500 0.037 0.000 0.887 116 K HN 0.223 nan 8.250 nan 0.000 0.481 117 P HA 0.204 nan 4.420 nan 0.000 0.272 117 P C -0.139 177.155 177.300 -0.010 0.000 1.223 117 P CA -0.084 62.991 63.100 -0.043 0.000 0.784 117 P CB 1.213 32.895 31.700 -0.030 0.000 0.923 118 G N 0.869 109.658 108.800 -0.018 0.000 2.356 118 G HA2 -0.005 3.975 3.960 0.034 0.000 0.288 118 G HA3 -0.005 3.975 3.960 0.034 0.000 0.288 118 G C 0.208 175.127 174.900 0.031 0.000 1.302 118 G CA -0.549 44.562 45.100 0.017 0.000 0.887 118 G HN 0.294 nan 8.290 nan 0.000 0.521 119 K N 0.016 120.430 120.400 0.024 0.000 2.103 119 K HA 0.039 4.379 4.320 0.034 0.000 0.204 119 K C 0.710 177.264 176.600 -0.076 0.000 1.052 119 K CA 0.864 57.147 56.287 -0.006 0.000 0.945 119 K CB 0.021 32.508 32.500 -0.022 0.000 0.722 119 K HN 0.495 nan 8.250 nan 0.000 0.443 120 E N 0.483 120.672 120.200 -0.017 0.000 2.316 120 E HA 0.001 4.372 4.350 0.034 0.000 0.275 120 E C 0.197 176.909 176.600 0.186 0.000 1.029 120 E CA -0.419 55.984 56.400 0.005 0.000 0.871 120 E CB 0.474 30.213 29.700 0.066 0.000 1.022 120 E HN 0.029 nan 8.360 nan 0.000 0.418 121 F N 1.278 121.337 119.950 0.182 0.000 2.325 121 F HA 0.015 4.560 4.527 0.031 0.000 0.299 121 F C 0.725 176.678 175.800 0.255 0.000 1.090 121 F CA 0.538 58.670 58.000 0.221 0.000 1.392 121 F CB 0.020 38.980 39.000 -0.066 0.000 1.053 121 F HN 0.347 nan 8.300 nan 0.000 0.521 122 F N 1.615 121.822 119.950 0.429 0.000 2.550 122 F HA 0.342 4.892 4.527 0.039 0.000 0.348 122 F C -2.334 173.479 175.800 0.022 0.000 1.219 122 F CA -2.808 55.308 58.000 0.194 0.000 1.203 122 F CB 0.284 39.356 39.000 0.121 0.000 1.436 122 F HN -0.280 nan 8.300 nan 0.000 0.541 123 P HA 0.158 nan 4.420 nan 0.000 0.271 123 P C -0.650 176.631 177.300 -0.031 0.000 1.226 123 P CA 0.265 63.388 63.100 0.038 0.000 0.765 123 P CB 1.412 33.131 31.700 0.032 0.000 0.835 124 L N 2.833 124.047 121.223 -0.014 0.000 2.342 124 L HA 0.395 4.756 4.340 0.034 0.000 0.271 124 L C 0.890 177.739 176.870 -0.036 0.000 1.008 124 L CA -1.098 53.718 54.840 -0.040 0.000 0.818 124 L CB 1.538 43.579 42.059 -0.029 0.000 1.296 124 L HN 0.355 nan 8.230 nan 0.000 0.427 125 D N -0.067 120.306 120.400 -0.046 0.000 2.433 125 D HA 0.025 4.686 4.640 0.034 0.000 0.255 125 D C 0.569 176.850 176.300 -0.031 0.000 1.226 125 D CA -0.408 53.570 54.000 -0.036 0.000 1.015 125 D CB 0.715 41.491 40.800 -0.041 0.000 1.091 125 D HN 0.318 nan 8.370 nan 0.000 0.527 126 E N -0.910 119.275 120.200 -0.025 0.000 2.409 126 E HA -0.100 4.271 4.350 0.034 0.000 0.198 126 E C 1.382 177.967 176.600 -0.024 0.000 1.024 126 E CA 0.758 57.145 56.400 -0.021 0.000 0.861 126 E CB -0.330 29.359 29.700 -0.018 0.000 0.788 126 E HN 0.534 nan 8.360 nan 0.000 0.521 127 S N -1.423 114.258 115.700 -0.030 0.000 2.557 127 S HA 0.273 4.764 4.470 0.034 0.000 0.223 127 S C 1.376 175.952 174.600 -0.041 0.000 0.969 127 S CA 0.640 58.820 58.200 -0.033 0.000 0.927 127 S CB 0.427 63.607 63.200 -0.033 0.000 0.806 127 S HN 0.220 nan 8.310 nan 0.000 0.489 128 G N 1.008 109.781 108.800 -0.045 0.000 2.175 128 G HA2 -0.234 3.747 3.960 0.034 0.000 0.244 128 G HA3 -0.234 3.747 3.960 0.034 0.000 0.244 128 G C -0.288 174.568 174.900 -0.074 0.000 0.982 128 G CA -0.138 44.929 45.100 -0.055 0.000 0.641 128 G HN 0.630 nan 8.290 nan 0.000 0.527 129 N N -0.249 118.406 118.700 -0.075 0.000 2.529 129 N HA 0.471 5.231 4.740 0.034 0.000 0.278 129 N C 0.336 175.778 175.510 -0.114 0.000 1.146 129 N CA -0.180 52.814 53.050 -0.093 0.000 0.980 129 N CB 2.377 40.815 38.487 -0.081 0.000 1.124 129 N HN 0.185 nan 8.380 nan 0.000 0.458 130 V N 2.459 122.277 119.914 -0.160 0.000 2.872 130 V HA 0.024 4.165 4.120 0.034 0.000 0.307 130 V C -0.248 175.732 176.094 -0.191 0.000 1.072 130 V CA -0.139 62.006 62.300 -0.258 0.000 1.148 130 V CB 0.758 32.265 31.823 -0.526 0.000 0.954 130 V HN 0.347 nan 8.190 nan 0.000 0.490 131 V N 9.295 129.103 119.914 -0.178 0.000 2.368 131 V HA 0.294 4.434 4.120 0.034 0.000 0.266 131 V C -2.102 173.967 176.094 -0.040 0.000 1.045 131 V CA -1.430 60.816 62.300 -0.090 0.000 0.899 131 V CB 0.962 32.753 31.823 -0.052 0.000 1.006 131 V HN 0.841 nan 8.190 nan 0.000 0.470 132 P HA 0.206 nan 4.420 nan 0.000 0.272 132 P C -0.273 177.058 177.300 0.052 0.000 1.230 132 P CA -0.150 62.971 63.100 0.035 0.000 0.788 132 P CB 0.600 32.143 31.700 -0.261 0.000 0.949 133 S N -0.321 115.442 115.700 0.107 0.000 2.617 133 S HA 0.314 4.805 4.470 0.034 0.000 0.283 133 S C 0.276 174.903 174.600 0.045 0.000 1.189 133 S CA -0.564 57.671 58.200 0.058 0.000 1.036 133 S CB 0.566 63.801 63.200 0.057 0.000 1.014 133 S HN 0.455 nan 8.310 nan 0.000 0.522 134 D N 0.371 120.788 120.400 0.028 0.000 2.504 134 D HA 0.071 4.731 4.640 0.034 0.000 0.243 134 D C 0.608 176.939 176.300 0.051 0.000 1.203 134 D CA -0.354 53.661 54.000 0.024 0.000 0.847 134 D CB -1.076 39.732 40.800 0.012 0.000 0.973 134 D HN 0.595 nan 8.370 nan 0.000 0.490 135 T N -1.016 113.586 114.554 0.079 0.000 2.884 135 T HA 0.285 4.656 4.350 0.034 0.000 0.298 135 T C 0.230 175.002 174.700 0.120 0.000 0.998 135 T CA -1.051 61.113 62.100 0.107 0.000 1.124 135 T CB 1.064 70.021 68.868 0.148 0.000 0.931 135 T HN 0.286 nan 8.240 nan 0.000 0.531 136 N N 2.779 121.542 118.700 0.105 0.000 2.430 136 N HA 0.298 5.059 4.740 0.034 0.000 0.298 136 N C 0.920 176.502 175.510 0.120 0.000 1.130 136 N CA -1.399 51.713 53.050 0.102 0.000 0.894 136 N CB 0.719 39.250 38.487 0.074 0.000 1.209 136 N HN 0.579 nan 8.380 nan 0.000 0.503 137 I N 0.540 121.179 120.570 0.116 0.000 2.113 137 I HA -0.368 3.822 4.170 0.034 0.000 0.242 137 I C 1.908 178.135 176.117 0.183 0.000 1.057 137 I CA 1.487 62.871 61.300 0.141 0.000 1.314 137 I CB -0.244 37.812 38.000 0.093 0.000 1.022 137 I HN 0.507 nan 8.210 nan 0.000 0.408 138 L N -0.057 121.255 121.223 0.149 0.000 2.042 138 L HA -0.259 4.101 4.340 0.034 0.000 0.210 138 L C 2.166 179.145 176.870 0.181 0.000 1.076 138 L CA 1.358 56.299 54.840 0.169 0.000 0.749 138 L CB -0.834 41.291 42.059 0.109 0.000 0.893 138 L HN 0.304 nan 8.230 nan 0.000 0.432 139 D N -0.613 119.864 120.400 0.127 0.000 2.144 139 D HA -0.122 4.538 4.640 0.034 0.000 0.200 139 D C 2.201 178.555 176.300 0.090 0.000 0.978 139 D CA 1.489 55.548 54.000 0.098 0.000 0.833 139 D CB -0.160 40.686 40.800 0.076 0.000 0.961 139 D HN 0.270 nan 8.370 nan 0.000 0.470 140 T N 0.267 114.878 114.554 0.095 0.000 2.788 140 T HA -0.159 4.212 4.350 0.034 0.000 0.268 140 T C 1.650 176.387 174.700 0.061 0.000 1.044 140 T CA 0.600 62.717 62.100 0.029 0.000 1.139 140 T CB -0.244 68.569 68.868 -0.092 0.000 0.867 140 T HN 0.367 nan 8.240 nan 0.000 0.454 141 W N 1.941 123.231 121.300 -0.017 0.000 2.358 141 W HA -0.158 4.516 4.660 0.024 0.000 0.303 141 W C 2.559 179.084 176.519 0.011 0.000 1.208 141 W CA 1.214 58.555 57.345 -0.007 0.000 1.274 141 W CB -0.408 29.061 29.460 0.013 0.000 1.138 141 W HN 0.305 nan 8.180 nan 0.000 0.515 142 A N 0.891 123.738 122.820 0.046 0.000 1.940 142 A HA -0.148 4.193 4.320 0.034 0.000 0.219 142 A C 2.123 179.640 177.584 -0.112 0.000 1.176 142 A CA 2.718 54.730 52.037 -0.041 0.000 0.631 142 A CB -1.301 17.718 19.000 0.031 0.000 0.814 142 A HN 0.320 nan 8.150 nan 0.000 0.446 143 A N -0.881 121.888 122.820 -0.085 0.000 1.933 143 A HA -0.122 4.219 4.320 0.034 0.000 0.218 143 A C 2.175 179.674 177.584 -0.143 0.000 1.175 143 A CA 1.914 53.903 52.037 -0.081 0.000 0.628 143 A CB -0.472 18.507 19.000 -0.035 0.000 0.814 143 A HN 0.448 nan 8.150 nan 0.000 0.444 144 M N -0.349 119.092 119.600 -0.266 0.000 2.117 144 M HA -0.150 4.351 4.480 0.034 0.000 0.262 144 M C 1.882 177.955 176.300 -0.378 0.000 1.065 144 M CA 1.535 56.617 55.300 -0.364 0.000 1.114 144 M CB -1.511 30.698 32.600 -0.652 0.000 1.361 144 M HN 0.539 nan 8.290 nan 0.000 0.408 145 E N 0.193 120.130 120.200 -0.439 0.000 2.118 145 E HA -0.197 4.174 4.350 0.034 0.000 0.195 145 E C 1.912 178.491 176.600 -0.035 0.000 0.992 145 E CA 1.048 57.349 56.400 -0.165 0.000 0.804 145 E CB -0.136 29.497 29.700 -0.112 0.000 0.741 145 E HN 0.583 nan 8.360 nan 0.000 0.458 146 E N 0.627 120.782 120.200 -0.074 0.000 2.160 146 E HA -0.186 4.185 4.350 0.034 0.000 0.195 146 E C 2.215 178.780 176.600 -0.057 0.000 0.991 146 E CA 0.728 57.103 56.400 -0.040 0.000 0.810 146 E CB -0.119 29.555 29.700 -0.043 0.000 0.742 146 E HN 0.322 nan 8.360 nan 0.000 0.466 147 L N 0.558 121.726 121.223 -0.091 0.000 2.083 147 L HA -0.170 4.191 4.340 0.034 0.000 0.209 147 L C 2.510 179.307 176.870 -0.123 0.000 1.083 147 L CA 0.658 55.434 54.840 -0.108 0.000 0.752 147 L CB -0.508 41.480 42.059 -0.118 0.000 0.899 147 L HN 0.022 nan 8.230 nan 0.000 0.433 148 V N -0.262 119.564 119.914 -0.148 0.000 2.295 148 V HA -0.289 3.852 4.120 0.034 0.000 0.246 148 V C 1.924 177.936 176.094 -0.137 0.000 1.049 148 V CA 1.926 64.100 62.300 -0.210 0.000 1.024 148 V CB -0.510 31.056 31.823 -0.428 0.000 0.648 148 V HN 0.437 nan 8.190 nan 0.000 0.447 149 D N -0.324 120.051 120.400 -0.041 0.000 2.348 149 D HA -0.088 4.573 4.640 0.034 0.000 0.216 149 D C 1.900 178.181 176.300 -0.032 0.000 0.970 149 D CA 0.724 54.724 54.000 0.000 0.000 0.889 149 D CB -0.004 40.832 40.800 0.060 0.000 0.912 149 D HN 0.594 nan 8.370 nan 0.000 0.524 150 E N -0.678 119.491 120.200 -0.053 0.000 2.474 150 E HA 0.232 4.603 4.350 0.034 0.000 0.195 150 E C 1.175 177.733 176.600 -0.069 0.000 1.039 150 E CA 0.190 56.557 56.400 -0.055 0.000 0.881 150 E CB 0.717 30.384 29.700 -0.056 0.000 0.970 150 E HN 0.181 nan 8.360 nan 0.000 0.486 151 G N 1.168 109.915 108.800 -0.089 0.000 2.159 151 G HA2 -0.252 3.729 3.960 0.034 0.000 0.256 151 G HA3 -0.252 3.729 3.960 0.034 0.000 0.256 151 G C 0.887 175.734 174.900 -0.088 0.000 0.977 151 G CA 0.174 45.213 45.100 -0.101 0.000 0.652 151 G HN 0.200 nan 8.290 nan 0.000 0.531 152 L N -0.178 120.988 121.223 -0.096 0.000 2.240 152 L HA 0.293 4.653 4.340 0.034 0.000 0.211 152 L C 1.590 178.401 176.870 -0.098 0.000 1.106 152 L CA 2.061 56.840 54.840 -0.101 0.000 0.793 152 L CB -1.133 40.837 42.059 -0.149 0.000 0.927 152 L HN 0.860 nan 8.230 nan 0.000 0.446 153 V N -4.289 115.554 119.914 -0.117 0.000 2.925 153 V HA 0.415 4.556 4.120 0.034 0.000 0.311 153 V C 0.648 176.664 176.094 -0.131 0.000 1.104 153 V CA -0.960 61.276 62.300 -0.106 0.000 0.954 153 V CB 2.516 34.262 31.823 -0.128 0.000 1.022 153 V HN -0.005 nan 8.190 nan 0.000 0.427 154 K N 2.040 122.370 120.400 -0.116 0.000 2.262 154 K HA 0.623 4.963 4.320 0.034 0.000 0.200 154 K C 0.584 177.091 176.600 -0.155 0.000 1.049 154 K CA 1.191 57.378 56.287 -0.167 0.000 0.979 154 K CB 0.764 33.161 32.500 -0.171 0.000 0.773 154 K HN 1.034 nan 8.250 nan 0.000 0.474 155 A N 1.278 124.031 122.820 -0.111 0.000 2.572 155 A HA 0.628 4.969 4.320 0.034 0.000 0.295 155 A C -1.090 176.474 177.584 -0.033 0.000 1.072 155 A CA -0.926 51.072 52.037 -0.065 0.000 0.691 155 A CB 1.104 20.119 19.000 0.025 0.000 1.291 155 A HN 0.221 nan 8.150 nan 0.000 0.404 156 I N -1.024 119.540 120.570 -0.010 0.000 2.785 156 I HA 1.000 5.191 4.170 0.034 0.000 0.302 156 I C 0.170 176.408 176.117 0.203 0.000 1.069 156 I CA -0.792 60.519 61.300 0.018 0.000 1.045 156 I CB 2.287 40.144 38.000 -0.238 0.000 1.236 156 I HN 0.940 nan 8.210 nan 0.000 0.429 157 G N 3.785 112.709 108.800 0.207 0.000 2.706 157 G HA2 0.703 4.684 3.960 0.034 0.000 0.307 157 G HA3 0.703 4.684 3.960 0.034 0.000 0.307 157 G C -1.319 173.595 174.900 0.023 0.000 1.307 157 G CA -0.785 44.418 45.100 0.171 0.000 0.790 157 G HN 0.989 nan 8.290 nan 0.000 0.503 158 I N -2.819 117.611 120.570 -0.234 0.000 3.042 158 I HA 0.902 5.092 4.170 0.034 0.000 0.310 158 I C -0.908 175.007 176.117 -0.338 0.000 1.117 158 I CA -1.092 59.872 61.300 -0.560 0.000 1.003 158 I CB 2.276 39.452 38.000 -1.373 0.000 1.228 158 I HN 0.645 nan 8.210 nan 0.000 0.443 159 S N 2.152 117.709 115.700 -0.238 0.000 2.546 159 S HA 0.417 4.907 4.470 0.034 0.000 0.272 159 S C -0.356 174.240 174.600 -0.006 0.000 1.140 159 S CA -0.494 57.649 58.200 -0.095 0.000 0.920 159 S CB 0.832 63.940 63.200 -0.152 0.000 1.083 159 S HN 0.939 nan 8.310 nan 0.000 0.476 160 N N 1.271 119.952 118.700 -0.032 0.000 2.741 160 N HA -0.151 4.610 4.740 0.034 0.000 0.250 160 N C -1.131 174.435 175.510 0.093 0.000 1.115 160 N CA 0.844 53.847 53.050 -0.078 0.000 0.724 160 N CB -1.431 36.629 38.487 -0.711 0.000 1.090 160 N HN 0.450 nan 8.380 nan 0.000 0.558 161 F N 1.976 121.861 119.950 -0.109 0.000 2.410 161 F HA 0.242 4.788 4.527 0.032 0.000 0.348 161 F C 1.467 177.248 175.800 -0.031 0.000 1.106 161 F CA -1.186 56.763 58.000 -0.086 0.000 1.163 161 F CB 0.600 39.546 39.000 -0.089 0.000 1.129 161 F HN 0.091 nan 8.300 nan 0.000 0.516 162 N N 1.099 119.838 118.700 0.065 0.000 2.364 162 N HA 0.026 4.786 4.740 0.034 0.000 0.264 162 N C 1.139 176.682 175.510 0.056 0.000 1.263 162 N CA -0.080 53.008 53.050 0.063 0.000 0.959 162 N CB -0.099 38.386 38.487 -0.004 0.000 1.204 162 N HN 0.710 nan 8.380 nan 0.000 0.550 163 H N -0.744 118.220 119.070 -0.175 0.000 2.319 163 H HA -0.032 4.544 4.556 0.033 0.000 0.297 163 H C 1.475 176.629 175.328 -0.290 0.000 1.097 163 H CA 1.985 57.843 56.048 -0.316 0.000 1.285 163 H CB 0.033 29.256 29.762 -0.899 0.000 1.368 163 H HN 0.455 nan 8.280 nan 0.000 0.495 164 L N 0.022 121.211 121.223 -0.058 0.000 2.217 164 L HA -0.132 4.229 4.340 0.034 0.000 0.211 164 L C 2.514 179.372 176.870 -0.019 0.000 1.107 164 L CA 0.900 55.705 54.840 -0.060 0.000 0.783 164 L CB -0.288 41.703 42.059 -0.113 0.000 0.919 164 L HN 0.448 nan 8.230 nan 0.000 0.442 165 Q N -0.589 119.202 119.800 -0.015 0.000 2.083 165 Q HA -0.127 4.234 4.340 0.034 0.000 0.198 165 Q C 2.387 178.485 176.000 0.163 0.000 0.969 165 Q CA 1.155 56.968 55.803 0.017 0.000 0.838 165 Q CB -0.064 28.582 28.738 -0.153 0.000 0.900 165 Q HN 0.322 nan 8.270 nan 0.000 0.436 166 V N 1.320 121.337 119.914 0.172 0.000 2.287 166 V HA -0.300 3.840 4.120 0.034 0.000 0.248 166 V C 2.180 178.328 176.094 0.089 0.000 1.053 166 V CA 2.195 64.568 62.300 0.123 0.000 1.027 166 V CB -0.609 31.306 31.823 0.153 0.000 0.646 166 V HN 0.419 nan 8.190 nan 0.000 0.447 167 E N -0.313 119.955 120.200 0.114 0.000 2.085 167 E HA -0.316 4.054 4.350 0.034 0.000 0.194 167 E C 2.223 178.850 176.600 0.044 0.000 0.994 167 E CA 2.037 58.503 56.400 0.111 0.000 0.801 167 E CB -0.200 29.542 29.700 0.071 0.000 0.743 167 E HN 0.557 nan 8.360 nan 0.000 0.453 168 M N 0.314 119.929 119.600 0.025 0.000 2.082 168 M HA -0.206 4.295 4.480 0.034 0.000 0.258 168 M C 1.985 178.272 176.300 -0.022 0.000 1.069 168 M CA 1.709 57.014 55.300 0.008 0.000 1.102 168 M CB -0.072 32.535 32.600 0.012 0.000 1.336 168 M HN 0.188 nan 8.290 nan 0.000 0.404 169 I N -0.331 120.196 120.570 -0.071 0.000 2.286 169 I HA -0.281 3.910 4.170 0.034 0.000 0.245 169 I C 2.083 178.087 176.117 -0.189 0.000 1.104 169 I CA 0.950 62.123 61.300 -0.213 0.000 1.397 169 I CB -0.416 37.280 38.000 -0.507 0.000 1.072 169 I HN 0.332 nan 8.210 nan 0.000 0.417 170 L N 0.707 121.851 121.223 -0.132 0.000 2.127 170 L HA -0.217 4.144 4.340 0.034 0.000 0.211 170 L C 1.455 178.302 176.870 -0.037 0.000 1.089 170 L CA 1.173 55.962 54.840 -0.084 0.000 0.757 170 L CB -0.620 41.417 42.059 -0.037 0.000 0.899 170 L HN 0.351 nan 8.230 nan 0.000 0.434 171 N N -0.049 118.641 118.700 -0.016 0.000 2.322 171 N HA -0.001 4.759 4.740 0.034 0.000 0.194 171 N C 0.369 175.879 175.510 0.001 0.000 1.126 171 N CA 0.200 53.251 53.050 0.002 0.000 0.845 171 N CB 0.052 38.548 38.487 0.015 0.000 0.976 171 N HN 0.253 nan 8.380 nan 0.000 0.475 172 K N 2.222 122.617 120.400 -0.008 0.000 2.451 172 K HA 0.073 4.414 4.320 0.034 0.000 0.280 172 K C -2.426 174.188 176.600 0.024 0.000 1.020 172 K CA -1.141 55.155 56.287 0.016 0.000 1.008 172 K CB 0.462 32.982 32.500 0.033 0.000 0.917 172 K HN -0.116 nan 8.250 nan 0.000 0.478 173 P HA 0.014 nan 4.420 nan 0.000 0.264 173 P C 0.060 177.376 177.300 0.026 0.000 1.193 173 P CA 0.677 63.791 63.100 0.022 0.000 0.763 173 P CB 0.735 32.448 31.700 0.021 0.000 0.810 174 G N 2.154 110.962 108.800 0.014 0.000 2.153 174 G HA2 -0.281 3.699 3.960 0.034 0.000 0.252 174 G HA3 -0.281 3.699 3.960 0.034 0.000 0.252 174 G C 0.030 174.936 174.900 0.010 0.000 0.994 174 G CA -0.310 44.793 45.100 0.006 0.000 0.698 174 G HN 0.601 nan 8.290 nan 0.000 0.521 175 L N 0.208 121.448 121.223 0.029 0.000 2.640 175 L HA 0.349 4.709 4.340 0.034 0.000 0.280 175 L C 1.489 178.354 176.870 -0.009 0.000 1.229 175 L CA 1.886 56.763 54.840 0.062 0.000 0.919 175 L CB 0.545 42.633 42.059 0.049 0.000 1.168 175 L HN 0.306 nan 8.230 nan 0.000 0.496 176 K N 3.439 123.807 120.400 -0.054 0.000 2.240 176 K HA 0.108 4.449 4.320 0.034 0.000 0.202 176 K C -0.635 175.666 176.600 -0.497 0.000 1.053 176 K CA 0.269 56.346 56.287 -0.351 0.000 0.973 176 K CB 0.303 32.492 32.500 -0.520 0.000 0.924 176 K HN 0.566 nan 8.250 nan 0.000 0.477 177 Y N 1.596 122.004 120.300 0.180 0.000 2.361 177 Y HA 0.345 4.914 4.550 0.033 0.000 0.337 177 Y C -0.649 175.458 175.900 0.346 0.000 0.965 177 Y CA -1.218 56.997 58.100 0.191 0.000 1.091 177 Y CB 1.540 40.069 38.460 0.115 0.000 1.182 177 Y HN -0.214 nan 8.280 nan 0.000 0.450 178 K N 4.190 124.788 120.400 0.329 0.000 2.319 178 K HA 0.208 4.548 4.320 0.034 0.000 0.265 178 K C -2.501 174.258 176.600 0.265 0.000 1.000 178 K CA -1.548 54.851 56.287 0.187 0.000 0.943 178 K CB 0.076 32.613 32.500 0.061 0.000 0.950 178 K HN 0.294 nan 8.250 nan 0.000 0.485 179 P HA -0.064 nan 4.420 nan 0.000 0.265 179 P C -0.436 176.890 177.300 0.043 0.000 1.193 179 P CA 0.258 63.383 63.100 0.042 0.000 0.765 179 P CB 0.933 32.426 31.700 -0.345 0.000 0.823 180 A N 3.235 126.111 122.820 0.093 0.000 1.975 180 A HA 0.161 4.502 4.320 0.034 0.000 0.215 180 A C 0.667 178.252 177.584 0.002 0.000 1.170 180 A CA 1.260 53.325 52.037 0.047 0.000 0.656 180 A CB 0.023 19.066 19.000 0.072 0.000 0.821 180 A HN 0.424 nan 8.150 nan 0.000 0.449 181 V N 0.159 120.068 119.914 -0.009 0.000 2.971 181 V HA 0.384 4.524 4.120 0.034 0.000 0.309 181 V C -1.514 174.534 176.094 -0.078 0.000 1.130 181 V CA -0.978 61.304 62.300 -0.030 0.000 0.964 181 V CB 2.051 33.880 31.823 0.009 0.000 1.029 181 V HN 0.389 nan 8.190 nan 0.000 0.427 182 N N 2.839 121.492 118.700 -0.078 0.000 2.442 182 N HA 0.310 5.071 4.740 0.034 0.000 0.274 182 N C -0.808 174.681 175.510 -0.035 0.000 1.002 182 N CA -0.369 52.626 53.050 -0.091 0.000 0.910 182 N CB 1.901 40.339 38.487 -0.081 0.000 1.244 182 N HN 0.803 nan 8.380 nan 0.000 0.492 183 Q N 4.692 124.484 119.800 -0.013 0.000 2.331 183 Q HA 0.489 4.850 4.340 0.034 0.000 0.257 183 Q C -0.619 175.441 176.000 0.101 0.000 0.957 183 Q CA -0.561 55.283 55.803 0.068 0.000 0.923 183 Q CB 0.507 29.304 28.738 0.100 0.000 1.212 183 Q HN 0.739 nan 8.270 nan 0.000 0.443 184 I N -0.281 120.283 120.570 -0.010 0.000 2.969 184 I HA 0.553 4.744 4.170 0.034 0.000 0.307 184 I C -0.682 174.959 176.117 -0.794 0.000 1.149 184 I CA -1.236 59.912 61.300 -0.253 0.000 1.008 184 I CB 2.087 40.009 38.000 -0.131 0.000 1.232 184 I HN 0.526 nan 8.210 nan 0.000 0.435 185 E N 2.514 121.959 120.200 -1.259 0.000 2.376 185 E HA 0.300 4.670 4.350 0.034 0.000 0.266 185 E C -1.486 174.820 176.600 -0.491 0.000 1.009 185 E CA -0.165 55.588 56.400 -1.078 0.000 0.902 185 E CB 1.013 30.341 29.700 -0.620 0.000 0.972 185 E HN 0.738 nan 8.360 nan 0.000 0.439 186 C N 5.442 124.547 119.300 -0.325 0.000 2.989 186 C HA 0.586 5.067 4.460 0.034 0.000 0.397 186 C C -1.783 173.127 174.990 -0.133 0.000 1.022 186 C CA -0.363 58.481 59.018 -0.289 0.000 1.232 186 C CB 0.079 27.703 27.740 -0.194 0.000 1.638 186 C HN 1.063 nan 8.230 nan 0.000 0.534 187 H N 2.296 121.436 119.070 0.116 0.000 2.887 187 H HA 0.477 5.053 4.556 0.034 0.000 0.290 187 H C -3.010 172.483 175.328 0.273 0.000 1.429 187 H CA -1.210 54.958 56.048 0.199 0.000 1.137 187 H CB -0.036 29.813 29.762 0.145 0.000 1.824 187 H HN 0.077 nan 8.280 nan 0.000 0.520 188 P HA -0.100 nan 4.420 nan 0.000 0.225 188 P C 0.223 177.783 177.300 0.433 0.000 1.148 188 P CA 1.310 64.574 63.100 0.273 0.000 0.779 188 P CB -0.020 31.673 31.700 -0.012 0.000 0.780 189 Y N -1.875 118.793 120.300 0.613 0.000 2.466 189 Y HA 0.358 4.928 4.550 0.034 0.000 0.272 189 Y C 0.982 177.110 175.900 0.381 0.000 1.169 189 Y CA -0.584 57.828 58.100 0.520 0.000 1.285 189 Y CB -0.168 38.636 38.460 0.574 0.000 1.078 189 Y HN -0.141 nan 8.280 nan 0.000 0.523 190 L N 0.349 121.689 121.223 0.195 0.000 2.440 190 L HA 0.272 4.633 4.340 0.034 0.000 0.261 190 L C 0.822 177.622 176.870 -0.117 0.000 1.382 190 L CA 0.097 54.900 54.840 -0.062 0.000 0.871 190 L CB 0.250 42.121 42.059 -0.313 0.000 1.052 190 L HN 0.069 nan 8.230 nan 0.000 0.509 191 T N -2.128 112.438 114.554 0.019 0.000 3.054 191 T HA 0.049 4.420 4.350 0.034 0.000 0.259 191 T C 0.665 175.342 174.700 -0.040 0.000 1.092 191 T CA 0.622 62.738 62.100 0.027 0.000 1.121 191 T CB -0.065 68.868 68.868 0.109 0.000 0.912 191 T HN 0.525 nan 8.240 nan 0.000 0.489 192 Q N 0.269 120.046 119.800 -0.038 0.000 2.502 192 Q HA -0.200 4.161 4.340 0.034 0.000 0.273 192 Q C 0.756 176.725 176.000 -0.052 0.000 1.127 192 Q CA 0.966 56.742 55.803 -0.044 0.000 0.952 192 Q CB -1.888 26.808 28.738 -0.070 0.000 1.333 192 Q HN 0.771 nan 8.270 nan 0.000 0.494 193 E N 0.800 120.963 120.200 -0.060 0.000 2.085 193 E HA -0.207 4.163 4.350 0.034 0.000 0.194 193 E C 1.796 178.333 176.600 -0.104 0.000 0.994 193 E CA 1.499 57.855 56.400 -0.073 0.000 0.801 193 E CB -0.014 29.652 29.700 -0.057 0.000 0.743 193 E HN 0.435 nan 8.360 nan 0.000 0.453 194 K N 0.767 121.046 120.400 -0.202 0.000 2.001 194 K HA -0.166 4.175 4.320 0.034 0.000 0.208 194 K C 2.260 178.797 176.600 -0.104 0.000 1.048 194 K CA 0.847 56.905 56.287 -0.382 0.000 0.932 194 K CB -0.082 31.755 32.500 -1.105 0.000 0.715 194 K HN 0.007 nan 8.250 nan 0.000 0.437 195 L N 1.461 122.724 121.223 0.068 0.000 2.109 195 L HA -0.033 4.328 4.340 0.034 0.000 0.207 195 L C 1.913 178.864 176.870 0.136 0.000 1.086 195 L CA 1.374 56.380 54.840 0.276 0.000 0.760 195 L CB -0.264 41.970 42.059 0.292 0.000 0.910 195 L HN 0.250 nan 8.230 nan 0.000 0.437 196 I N -0.747 119.847 120.570 0.039 0.000 2.163 196 I HA -0.299 3.892 4.170 0.034 0.000 0.243 196 I C 2.567 178.678 176.117 -0.009 0.000 1.085 196 I CA 1.436 62.729 61.300 -0.011 0.000 1.347 196 I CB -0.478 37.488 38.000 -0.057 0.000 1.044 196 I HN 0.422 nan 8.210 nan 0.000 0.408 197 Q N 0.350 120.152 119.800 0.003 0.000 2.124 197 Q HA -0.261 4.100 4.340 0.034 0.000 0.202 197 Q C 2.192 178.209 176.000 0.028 0.000 0.977 197 Q CA 1.844 57.648 55.803 0.002 0.000 0.850 197 Q CB -0.364 28.376 28.738 0.003 0.000 0.901 197 Q HN 0.552 nan 8.270 nan 0.000 0.429 198 Y N 0.491 120.773 120.300 -0.030 0.000 2.114 198 Y HA -0.270 4.300 4.550 0.033 0.000 0.284 198 Y C 2.542 178.389 175.900 -0.087 0.000 1.143 198 Y CA 1.869 59.932 58.100 -0.061 0.000 1.135 198 Y CB -0.742 37.618 38.460 -0.167 0.000 0.980 198 Y HN 0.212 nan 8.280 nan 0.000 0.499 199 C N 0.599 119.810 119.300 -0.150 0.000 2.432 199 C HA -0.229 4.251 4.460 0.034 0.000 0.277 199 C C 2.652 177.512 174.990 -0.217 0.000 1.249 199 C CA 1.540 60.422 59.018 -0.225 0.000 1.725 199 C CB -1.232 26.457 27.740 -0.084 0.000 2.028 199 C HN 0.635 nan 8.230 nan 0.000 0.477 200 Q N 0.909 120.624 119.800 -0.140 0.000 2.124 200 Q HA -0.174 4.187 4.340 0.034 0.000 0.202 200 Q C 2.371 178.290 176.000 -0.136 0.000 0.977 200 Q CA 1.964 57.696 55.803 -0.118 0.000 0.850 200 Q CB -0.353 28.333 28.738 -0.086 0.000 0.901 200 Q HN 0.857 nan 8.270 nan 0.000 0.429 201 S N 0.317 115.922 115.700 -0.159 0.000 2.442 201 S HA -0.061 4.430 4.470 0.034 0.000 0.236 201 S C 1.510 175.997 174.600 -0.188 0.000 1.007 201 S CA 0.722 58.834 58.200 -0.147 0.000 0.965 201 S CB 0.104 63.234 63.200 -0.118 0.000 0.773 201 S HN 0.121 nan 8.310 nan 0.000 0.504 202 K N 0.645 120.876 120.400 -0.281 0.000 2.374 202 K HA 0.290 4.630 4.320 0.034 0.000 0.196 202 K C 1.254 177.753 176.600 -0.170 0.000 1.023 202 K CA 0.538 56.668 56.287 -0.262 0.000 1.103 202 K CB -0.046 32.208 32.500 -0.410 0.000 0.848 202 K HN 0.564 nan 8.250 nan 0.000 0.528 203 G N 2.063 110.780 108.800 -0.138 0.000 2.143 203 G HA2 -0.254 3.727 3.960 0.034 0.000 0.248 203 G HA3 -0.254 3.727 3.960 0.034 0.000 0.248 203 G C 0.073 174.919 174.900 -0.090 0.000 0.991 203 G CA -0.080 44.963 45.100 -0.095 0.000 0.689 203 G HN 0.311 nan 8.290 nan 0.000 0.522 204 I N 1.233 121.733 120.570 -0.117 0.000 2.297 204 I HA 0.307 4.498 4.170 0.034 0.000 0.291 204 I C 0.871 176.934 176.117 -0.090 0.000 1.033 204 I CA -0.938 60.299 61.300 -0.105 0.000 1.253 204 I CB 1.428 39.346 38.000 -0.136 0.000 1.396 204 I HN -0.125 nan 8.210 nan 0.000 0.476 205 V N 7.717 127.590 119.914 -0.069 0.000 2.637 205 V HA 0.087 4.228 4.120 0.034 0.000 0.296 205 V C 0.376 176.436 176.094 -0.057 0.000 1.046 205 V CA -0.289 61.972 62.300 -0.064 0.000 1.066 205 V CB 1.479 33.266 31.823 -0.061 0.000 0.968 205 V HN 0.371 nan 8.190 nan 0.000 0.483 206 V N 4.521 124.401 119.914 -0.058 0.000 2.427 206 V HA 0.355 4.495 4.120 0.034 0.000 0.286 206 V C 0.363 176.437 176.094 -0.033 0.000 1.034 206 V CA -0.326 61.945 62.300 -0.048 0.000 0.893 206 V CB 1.849 33.636 31.823 -0.059 0.000 0.982 206 V HN 0.970 nan 8.190 nan 0.000 0.452 207 T N 4.400 118.953 114.554 -0.000 0.000 2.767 207 T HA 0.597 4.968 4.350 0.034 0.000 0.284 207 T C 0.144 174.867 174.700 0.038 0.000 0.973 207 T CA -0.235 61.891 62.100 0.042 0.000 0.996 207 T CB 1.412 70.343 68.868 0.106 0.000 0.927 207 T HN 0.874 nan 8.240 nan 0.000 0.456 208 A N 3.886 126.722 122.820 0.027 0.000 2.302 208 A HA 0.608 4.949 4.320 0.034 0.000 0.295 208 A C -0.349 177.317 177.584 0.136 0.000 1.235 208 A CA -0.653 51.390 52.037 0.009 0.000 0.876 208 A CB -0.313 18.672 19.000 -0.025 0.000 1.133 208 A HN 0.825 nan 8.150 nan 0.000 0.533 209 Y N 0.844 121.201 120.300 0.096 0.000 2.488 209 Y HA 0.577 5.147 4.550 0.033 0.000 0.325 209 Y C 0.566 176.588 175.900 0.202 0.000 1.204 209 Y CA -1.356 56.832 58.100 0.148 0.000 1.229 209 Y CB 0.464 39.018 38.460 0.157 0.000 1.274 209 Y HN 0.766 nan 8.280 nan 0.000 0.493 210 S N 1.258 117.302 115.700 0.574 0.000 3.559 210 S HA -0.130 4.361 4.470 0.034 0.000 0.369 210 S C -1.792 173.016 174.600 0.346 0.000 0.987 210 S CA 0.654 59.126 58.200 0.453 0.000 1.187 210 S CB -1.348 62.189 63.200 0.561 0.000 0.914 210 S HN 0.856 nan 8.310 nan 0.000 0.480 211 P HA 0.006 nan 4.420 nan 0.000 0.226 211 P C 0.928 178.334 177.300 0.177 0.000 1.153 211 P CA 0.715 63.954 63.100 0.231 0.000 0.777 211 P CB -0.012 31.787 31.700 0.166 0.000 0.794 212 L N -1.699 119.599 121.223 0.125 0.000 2.628 212 L HA 0.368 4.728 4.340 0.034 0.000 0.229 212 L C 1.443 178.324 176.870 0.019 0.000 1.137 212 L CA 0.496 55.371 54.840 0.059 0.000 0.909 212 L CB -0.831 41.259 42.059 0.052 0.000 1.137 212 L HN 0.053 nan 8.230 nan 0.000 0.470 213 G N -0.080 108.723 108.800 0.005 0.000 2.136 213 G HA2 -0.337 3.643 3.960 0.034 0.000 0.242 213 G HA3 -0.337 3.643 3.960 0.034 0.000 0.242 213 G C 0.514 175.468 174.900 0.090 0.000 0.989 213 G CA 0.344 45.435 45.100 -0.015 0.000 0.682 213 G HN 0.321 nan 8.290 nan 0.000 0.522 214 S N -0.312 115.437 115.700 0.081 0.000 3.484 214 S HA -0.148 4.343 4.470 0.034 0.000 0.384 214 S C 0.064 174.632 174.600 -0.053 0.000 0.932 214 S CA 1.107 59.317 58.200 0.017 0.000 1.293 214 S CB -0.269 62.986 63.200 0.091 0.000 0.919 214 S HN 0.647 nan 8.310 nan 0.000 0.540 215 P HA -0.066 nan 4.420 nan 0.000 0.225 215 P C 0.810 178.037 177.300 -0.121 0.000 1.148 215 P CA 1.360 64.434 63.100 -0.042 0.000 0.779 215 P CB -0.135 31.551 31.700 -0.023 0.000 0.780 216 D N -0.370 119.909 120.400 -0.202 0.000 2.328 216 D HA -0.048 4.612 4.640 0.034 0.000 0.221 216 D C 0.768 176.799 176.300 -0.447 0.000 1.072 216 D CA -0.245 53.585 54.000 -0.284 0.000 0.850 216 D CB -0.672 39.956 40.800 -0.286 0.000 0.922 216 D HN 0.244 nan 8.370 nan 0.000 0.516 217 R N 0.912 121.092 120.500 -0.533 0.000 2.623 217 R HA 0.131 4.491 4.340 0.034 0.000 0.271 217 R C -1.731 174.115 176.300 -0.757 0.000 1.043 217 R CA -0.842 54.744 56.100 -0.856 0.000 1.083 217 R CB -0.067 29.611 30.300 -1.037 0.000 0.974 217 R HN -0.169 nan 8.270 nan 0.000 0.436 218 P HA -0.095 nan 4.420 nan 0.000 0.226 218 P C 0.185 177.454 177.300 -0.051 0.000 1.153 218 P CA 0.983 63.938 63.100 -0.242 0.000 0.777 218 P CB -0.113 31.571 31.700 -0.027 0.000 0.794 219 W N -1.174 120.171 121.300 0.074 0.000 3.239 219 W HA 0.676 5.357 4.660 0.035 0.000 0.368 219 W C 0.087 176.658 176.519 0.087 0.000 1.154 219 W CA -0.958 56.432 57.345 0.075 0.000 1.860 219 W CB -1.202 28.308 29.460 0.084 0.000 1.094 219 W HN -0.161 nan 8.180 nan 0.000 0.643 220 A N 2.017 124.827 122.820 -0.017 0.000 2.520 220 A HA 0.365 4.705 4.320 0.034 0.000 0.235 220 A C 0.166 177.828 177.584 0.129 0.000 1.065 220 A CA 0.124 52.203 52.037 0.072 0.000 0.764 220 A CB 0.244 19.232 19.000 -0.021 0.000 1.002 220 A HN 0.395 nan 8.150 nan 0.000 0.502 221 K N 2.059 122.557 120.400 0.164 0.000 2.238 221 K HA 0.468 4.808 4.320 0.034 0.000 0.239 221 K C -1.820 174.832 176.600 0.086 0.000 0.987 221 K CA -1.797 54.561 56.287 0.117 0.000 0.857 221 K CB 1.432 34.011 32.500 0.132 0.000 1.154 221 K HN 0.406 nan 8.250 nan 0.000 0.439 222 P HA -0.186 nan 4.420 nan 0.000 0.222 222 P C 0.319 177.636 177.300 0.028 0.000 1.147 222 P CA 1.251 64.372 63.100 0.035 0.000 0.790 222 P CB 0.375 32.089 31.700 0.022 0.000 0.780 223 E N -0.628 119.593 120.200 0.035 0.000 2.400 223 E HA -0.001 4.370 4.350 0.034 0.000 0.195 223 E C 0.242 176.841 176.600 -0.001 0.000 1.012 223 E CA 0.079 56.487 56.400 0.013 0.000 0.875 223 E CB -1.088 28.621 29.700 0.015 0.000 0.859 223 E HN 0.131 nan 8.360 nan 0.000 0.498 224 D N 4.002 124.428 120.400 0.043 0.000 2.567 224 D HA -0.015 4.646 4.640 0.034 0.000 0.228 224 D C -2.050 174.130 176.300 -0.200 0.000 1.185 224 D CA -0.359 53.664 54.000 0.039 0.000 0.874 224 D CB 0.135 41.128 40.800 0.320 0.000 1.219 224 D HN 0.102 nan 8.370 nan 0.000 0.494 225 P HA 0.040 nan 4.420 nan 0.000 0.269 225 P C -0.668 176.436 177.300 -0.326 0.000 1.215 225 P CA -0.243 62.486 63.100 -0.618 0.000 0.780 225 P CB 0.695 31.669 31.700 -1.210 0.000 0.898 226 S N 2.093 117.756 115.700 -0.062 0.000 2.733 226 S HA 0.277 4.768 4.470 0.034 0.000 0.307 226 S C 1.165 175.801 174.600 0.061 0.000 1.127 226 S CA -0.725 57.492 58.200 0.027 0.000 1.097 226 S CB -0.262 62.936 63.200 -0.004 0.000 1.003 226 S HN 0.265 nan 8.310 nan 0.000 0.477 227 L N 4.397 125.614 121.223 -0.010 0.000 2.012 227 L HA -0.128 4.233 4.340 0.034 0.000 0.210 227 L C 2.142 178.963 176.870 -0.082 0.000 1.073 227 L CA 1.552 56.283 54.840 -0.181 0.000 0.748 227 L CB -0.407 41.480 42.059 -0.287 0.000 0.891 227 L HN 0.657 nan 8.230 nan 0.000 0.431 228 L N -0.718 120.481 121.223 -0.041 0.000 2.191 228 L HA -0.149 4.211 4.340 0.034 0.000 0.212 228 L C 2.011 178.868 176.870 -0.023 0.000 1.103 228 L CA 0.774 55.599 54.840 -0.025 0.000 0.769 228 L CB -0.260 41.792 42.059 -0.012 0.000 0.908 228 L HN 0.277 nan 8.230 nan 0.000 0.438 229 E N -0.928 119.259 120.200 -0.021 0.000 2.476 229 E HA 0.032 4.403 4.350 0.034 0.000 0.196 229 E C -0.016 176.566 176.600 -0.030 0.000 1.029 229 E CA 0.005 56.391 56.400 -0.023 0.000 0.896 229 E CB -0.029 29.658 29.700 -0.022 0.000 1.012 229 E HN 0.243 nan 8.360 nan 0.000 0.475 230 D N 1.770 122.151 120.400 -0.032 0.000 2.371 230 D HA 0.020 4.680 4.640 0.034 0.000 0.256 230 D C -1.698 174.563 176.300 -0.064 0.000 1.193 230 D CA -1.948 52.023 54.000 -0.049 0.000 0.881 230 D CB 1.723 42.498 40.800 -0.043 0.000 1.143 230 D HN -0.165 nan 8.370 nan 0.000 0.473 231 P HA -0.099 nan 4.420 nan 0.000 0.216 231 P C 1.093 178.364 177.300 -0.049 0.000 1.150 231 P CA 1.239 64.306 63.100 -0.055 0.000 0.837 231 P CB 0.284 31.949 31.700 -0.058 0.000 0.786 232 R N -1.027 119.420 120.500 -0.088 0.000 2.090 232 R HA 0.044 4.404 4.340 0.034 0.000 0.228 232 R C 2.280 178.599 176.300 0.033 0.000 1.110 232 R CA 1.016 57.086 56.100 -0.049 0.000 0.973 232 R CB -0.671 29.512 30.300 -0.194 0.000 0.869 232 R HN 0.254 nan 8.270 nan 0.000 0.440 233 I N 0.901 121.473 120.570 0.003 0.000 2.333 233 I HA -0.189 4.002 4.170 0.034 0.000 0.246 233 I C 1.887 178.016 176.117 0.019 0.000 1.106 233 I CA 1.157 62.480 61.300 0.039 0.000 1.411 233 I CB -0.222 37.778 38.000 -0.000 0.000 1.082 233 I HN 0.065 nan 8.210 nan 0.000 0.420 234 K N 1.359 121.757 120.400 -0.003 0.000 2.103 234 K HA -0.174 4.167 4.320 0.034 0.000 0.207 234 K C 2.271 178.875 176.600 0.006 0.000 1.048 234 K CA 1.631 57.916 56.287 -0.004 0.000 0.930 234 K CB -0.301 32.190 32.500 -0.014 0.000 0.716 234 K HN 0.326 nan 8.250 nan 0.000 0.444 235 A N 1.358 124.184 122.820 0.011 0.000 1.898 235 A HA -0.127 4.214 4.320 0.034 0.000 0.216 235 A C 2.124 179.726 177.584 0.030 0.000 1.181 235 A CA 1.205 53.250 52.037 0.013 0.000 0.620 235 A CB -0.523 18.486 19.000 0.015 0.000 0.819 235 A HN 0.171 nan 8.150 nan 0.000 0.442 236 I N -0.194 120.412 120.570 0.061 0.000 2.226 236 I HA -0.289 3.902 4.170 0.034 0.000 0.245 236 I C 2.978 179.185 176.117 0.151 0.000 1.100 236 I CA 1.032 62.401 61.300 0.114 0.000 1.374 236 I CB -0.340 37.733 38.000 0.122 0.000 1.057 236 I HN 0.362 nan 8.210 nan 0.000 0.413 237 A N 0.805 123.671 122.820 0.078 0.000 1.883 237 A HA -0.205 4.136 4.320 0.034 0.000 0.217 237 A C 2.557 180.147 177.584 0.011 0.000 1.186 237 A CA 2.001 54.060 52.037 0.038 0.000 0.624 237 A CB -0.936 18.066 19.000 0.003 0.000 0.822 237 A HN 0.434 nan 8.150 nan 0.000 0.444 238 A N -0.268 122.551 122.820 -0.002 0.000 1.933 238 A HA -0.196 4.145 4.320 0.034 0.000 0.218 238 A C 2.135 179.693 177.584 -0.043 0.000 1.175 238 A CA 2.083 54.105 52.037 -0.025 0.000 0.628 238 A CB -0.481 18.506 19.000 -0.022 0.000 0.814 238 A HN 0.586 nan 8.150 nan 0.000 0.444 239 K N -1.207 119.160 120.400 -0.055 0.000 2.097 239 K HA -0.189 4.152 4.320 0.034 0.000 0.206 239 K C 1.366 177.826 176.600 -0.233 0.000 1.049 239 K CA 1.525 57.725 56.287 -0.146 0.000 0.933 239 K CB -0.235 32.153 32.500 -0.186 0.000 0.717 239 K HN 0.660 nan 8.250 nan 0.000 0.442 240 H N 0.555 119.580 119.070 -0.074 0.000 2.539 240 H HA 0.105 4.682 4.556 0.035 0.000 0.269 240 H C -0.137 175.074 175.328 -0.195 0.000 0.980 240 H CA 0.208 56.181 56.048 -0.125 0.000 1.152 240 H CB 0.271 29.930 29.762 -0.173 0.000 1.407 240 H HN 0.293 nan 8.280 nan 0.000 0.564 241 N N 1.699 120.358 118.700 -0.067 0.000 2.727 241 N HA -0.160 4.600 4.740 0.034 0.000 0.249 241 N C -0.441 174.980 175.510 -0.149 0.000 1.048 241 N CA 0.861 53.858 53.050 -0.087 0.000 0.714 241 N CB -0.539 37.907 38.487 -0.069 0.000 0.959 241 N HN 0.376 nan 8.380 nan 0.000 0.544 242 K N -0.298 119.993 120.400 -0.182 0.000 2.395 242 K HA 0.509 4.850 4.320 0.034 0.000 0.245 242 K C 0.820 177.348 176.600 -0.121 0.000 1.017 242 K CA -0.466 55.675 56.287 -0.244 0.000 0.852 242 K CB 0.963 33.130 32.500 -0.556 0.000 1.311 242 K HN 0.183 nan 8.250 nan 0.000 0.452 243 T N -2.806 111.699 114.554 -0.081 0.000 2.849 243 T HA 0.053 4.423 4.350 0.034 0.000 0.284 243 T C 1.354 176.045 174.700 -0.015 0.000 1.004 243 T CA -0.052 62.029 62.100 -0.032 0.000 1.021 243 T CB 1.014 69.878 68.868 -0.008 0.000 1.013 243 T HN 0.504 nan 8.240 nan 0.000 0.527 244 T N 0.409 114.960 114.554 -0.004 0.000 2.746 244 T HA -0.091 4.280 4.350 0.034 0.000 0.267 244 T C 2.214 176.926 174.700 0.020 0.000 1.039 244 T CA 1.761 63.864 62.100 0.004 0.000 1.142 244 T CB -1.110 67.755 68.868 -0.005 0.000 0.866 244 T HN 0.791 nan 8.240 nan 0.000 0.444 245 A N 0.768 123.603 122.820 0.025 0.000 1.908 245 A HA -0.162 4.178 4.320 0.034 0.000 0.218 245 A C 2.262 179.886 177.584 0.066 0.000 1.181 245 A CA 1.975 54.039 52.037 0.044 0.000 0.627 245 A CB -0.763 18.265 19.000 0.046 0.000 0.818 245 A HN 0.691 nan 8.150 nan 0.000 0.445 246 Q N -0.629 119.212 119.800 0.069 0.000 2.124 246 Q HA -0.114 4.247 4.340 0.034 0.000 0.202 246 Q C 2.129 178.250 176.000 0.202 0.000 0.977 246 Q CA 1.599 57.476 55.803 0.123 0.000 0.850 246 Q CB -0.353 28.441 28.738 0.093 0.000 0.901 246 Q HN 0.500 nan 8.270 nan 0.000 0.429 247 V N 1.028 121.032 119.914 0.151 0.000 2.343 247 V HA -0.257 3.884 4.120 0.034 0.000 0.247 247 V C 2.121 178.288 176.094 0.122 0.000 1.051 247 V CA 1.544 63.940 62.300 0.160 0.000 1.036 247 V CB -0.445 31.426 31.823 0.080 0.000 0.654 247 V HN 0.363 nan 8.190 nan 0.000 0.451 248 L N -0.894 120.384 121.223 0.093 0.000 2.191 248 L HA -0.148 4.213 4.340 0.034 0.000 0.212 248 L C 2.216 179.173 176.870 0.146 0.000 1.103 248 L CA 1.429 56.340 54.840 0.119 0.000 0.769 248 L CB -0.383 41.723 42.059 0.078 0.000 0.908 248 L HN 0.301 nan 8.230 nan 0.000 0.438 249 I N -0.941 119.682 120.570 0.088 0.000 2.400 249 I HA -0.178 4.013 4.170 0.034 0.000 0.248 249 I C 2.685 178.771 176.117 -0.051 0.000 1.109 249 I CA 0.497 61.811 61.300 0.024 0.000 1.425 249 I CB -0.097 37.905 38.000 0.003 0.000 1.094 249 I HN 0.121 nan 8.210 nan 0.000 0.425 250 R N 1.089 121.551 120.500 -0.063 0.000 2.115 250 R HA -0.203 4.157 4.340 0.034 0.000 0.230 250 R C 2.148 178.391 176.300 -0.094 0.000 1.111 250 R CA 1.430 57.403 56.100 -0.212 0.000 0.976 250 R CB -0.814 29.259 30.300 -0.379 0.000 0.870 250 R HN 0.255 nan 8.270 nan 0.000 0.445 251 F N 2.408 122.283 119.950 -0.126 0.000 2.043 251 F HA -0.114 4.434 4.527 0.035 0.000 0.297 251 F C -1.008 174.734 175.800 -0.098 0.000 1.121 251 F CA 1.449 59.392 58.000 -0.095 0.000 1.199 251 F CB -1.206 37.766 39.000 -0.045 0.000 0.968 251 F HN 0.093 nan 8.300 nan 0.000 0.478 252 P HA -0.182 nan 4.420 nan 0.000 0.218 252 P C 1.998 179.144 177.300 -0.257 0.000 1.149 252 P CA 1.980 64.856 63.100 -0.374 0.000 0.817 252 P CB -0.382 31.192 31.700 -0.210 0.000 0.785 253 M N -0.421 119.052 119.600 -0.211 0.000 2.108 253 M HA -0.190 4.311 4.480 0.034 0.000 0.261 253 M C 2.230 178.412 176.300 -0.196 0.000 1.066 253 M CA 1.905 57.078 55.300 -0.212 0.000 1.107 253 M CB -0.945 31.480 32.600 -0.291 0.000 1.356 253 M HN -0.025 nan 8.290 nan 0.000 0.406 254 Q N -0.281 119.400 119.800 -0.198 0.000 2.482 254 Q HA -0.018 4.343 4.340 0.034 0.000 0.209 254 Q C 1.216 177.124 176.000 -0.154 0.000 0.961 254 Q CA 0.460 56.169 55.803 -0.158 0.000 0.945 254 Q CB 0.099 28.762 28.738 -0.126 0.000 1.012 254 Q HN 0.509 nan 8.270 nan 0.000 0.515 255 R N 0.393 120.769 120.500 -0.207 0.000 2.334 255 R HA 0.066 4.426 4.340 0.034 0.000 0.220 255 R C 0.134 176.342 176.300 -0.154 0.000 0.917 255 R CA 0.007 55.987 56.100 -0.201 0.000 1.073 255 R CB 0.019 30.138 30.300 -0.302 0.000 1.056 255 R HN 0.153 nan 8.270 nan 0.000 0.506 256 N N 0.481 119.100 118.700 -0.136 0.000 2.776 256 N HA -0.158 4.603 4.740 0.034 0.000 0.250 256 N C -0.980 174.466 175.510 -0.107 0.000 1.112 256 N CA 0.552 53.537 53.050 -0.108 0.000 0.733 256 N CB -1.097 37.337 38.487 -0.089 0.000 1.097 256 N HN 0.199 nan 8.380 nan 0.000 0.558 257 L N -0.498 120.649 121.223 -0.126 0.000 2.399 257 L HA 0.574 4.935 4.340 0.034 0.000 0.265 257 L C 0.871 177.693 176.870 -0.080 0.000 1.089 257 L CA -1.213 53.563 54.840 -0.106 0.000 0.802 257 L CB 1.108 43.088 42.059 -0.132 0.000 1.180 257 L HN -0.188 nan 8.230 nan 0.000 0.454 258 V N 1.754 121.643 119.914 -0.041 0.000 2.686 258 V HA 0.431 4.571 4.120 0.034 0.000 0.295 258 V C -0.043 176.066 176.094 0.025 0.000 1.057 258 V CA -0.446 61.859 62.300 0.009 0.000 1.012 258 V CB 2.057 33.909 31.823 0.049 0.000 1.006 258 V HN 0.479 nan 8.190 nan 0.000 0.477 259 V N 5.763 125.701 119.914 0.040 0.000 2.888 259 V HA 0.619 4.760 4.120 0.034 0.000 0.309 259 V C -0.618 175.512 176.094 0.061 0.000 1.114 259 V CA -0.542 61.785 62.300 0.044 0.000 0.940 259 V CB 2.078 33.901 31.823 0.001 0.000 1.021 259 V HN 0.807 nan 8.190 nan 0.000 0.426 260 I N 4.060 124.686 120.570 0.093 0.000 2.956 260 I HA 0.541 4.731 4.170 0.034 0.000 0.311 260 I C -2.580 173.613 176.117 0.126 0.000 1.436 260 I CA -1.761 59.586 61.300 0.079 0.000 0.872 260 I CB 1.284 39.323 38.000 0.065 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 -0.608 176.758 177.300 0.109 0.000 1.205 261 P CA 0.123 63.303 63.100 0.133 0.000 0.771 261 P CB 1.151 32.935 31.700 0.140 0.000 0.858 262 K N 2.114 122.558 120.400 0.073 0.000 2.156 262 K HA 0.462 4.803 4.320 0.034 0.000 0.271 262 K C -0.914 175.684 176.600 -0.005 0.000 0.995 262 K CA -0.376 55.923 56.287 0.020 0.000 0.890 262 K CB 0.931 33.427 32.500 -0.007 0.000 1.073 262 K HN 0.482 nan 8.250 nan 0.000 0.454 263 S N 2.173 117.855 115.700 -0.029 0.000 2.537 263 S HA 0.345 4.835 4.470 0.034 0.000 0.270 263 S C -0.178 174.385 174.600 -0.062 0.000 1.142 263 S CA -0.536 57.641 58.200 -0.038 0.000 0.870 263 S CB 1.216 64.412 63.200 -0.007 0.000 1.112 263 S HN 0.419 nan 8.310 nan 0.000 0.466 264 V N 0.810 120.688 119.914 -0.059 0.000 3.427 264 V HA 0.450 4.591 4.120 0.034 0.000 0.305 264 V C 0.287 176.355 176.094 -0.043 0.000 1.412 264 V CA 0.002 62.268 62.300 -0.057 0.000 1.086 264 V CB -0.015 31.773 31.823 -0.058 0.000 0.964 264 V HN 0.693 nan 8.190 nan 0.000 0.439 265 T N 3.439 117.974 114.554 -0.032 0.000 2.733 265 T HA 0.375 4.746 4.350 0.034 0.000 0.294 265 T C -1.749 172.946 174.700 -0.008 0.000 0.956 265 T CA -0.699 61.390 62.100 -0.018 0.000 0.987 265 T CB 1.640 70.501 68.868 -0.012 0.000 0.920 265 T HN 0.183 nan 8.240 nan 0.000 0.470 266 P HA -0.121 nan 4.420 nan 0.000 0.216 266 P C 1.247 178.562 177.300 0.024 0.000 1.153 266 P CA 1.023 64.123 63.100 0.001 0.000 0.858 266 P CB 0.285 31.983 31.700 -0.002 0.000 0.789 267 E N -0.908 119.307 120.200 0.025 0.000 2.106 267 E HA -0.130 4.240 4.350 0.034 0.000 0.192 267 E C 2.067 178.702 176.600 0.058 0.000 0.984 267 E CA 1.065 57.488 56.400 0.039 0.000 0.806 267 E CB -0.484 29.233 29.700 0.027 0.000 0.750 267 E HN 0.218 nan 8.360 nan 0.000 0.458 268 R N -0.010 120.520 120.500 0.049 0.000 2.090 268 R HA 0.051 4.411 4.340 0.034 0.000 0.228 268 R C 2.333 178.701 176.300 0.112 0.000 1.110 268 R CA 0.897 57.037 56.100 0.068 0.000 0.973 268 R CB -0.315 30.011 30.300 0.043 0.000 0.869 268 R HN 0.177 nan 8.270 nan 0.000 0.440 269 I N 0.806 121.431 120.570 0.092 0.000 2.118 269 I HA -0.334 3.856 4.170 0.034 0.000 0.241 269 I C 2.588 178.885 176.117 0.300 0.000 1.070 269 I CA 1.646 63.027 61.300 0.136 0.000 1.327 269 I CB -0.404 37.587 38.000 -0.016 0.000 1.034 269 I HN 0.215 nan 8.210 nan 0.000 0.405 270 A N -0.180 122.762 122.820 0.205 0.000 1.897 270 A HA -0.224 4.117 4.320 0.034 0.000 0.215 270 A C 2.305 180.034 177.584 0.241 0.000 1.181 270 A CA 1.639 53.811 52.037 0.225 0.000 0.620 270 A CB -0.587 18.492 19.000 0.132 0.000 0.821 270 A HN 0.462 nan 8.150 nan 0.000 0.443 271 E N -0.002 120.305 120.200 0.178 0.000 2.077 271 E HA -0.211 4.160 4.350 0.034 0.000 0.193 271 E C 1.596 178.304 176.600 0.180 0.000 0.989 271 E CA 1.210 57.700 56.400 0.150 0.000 0.800 271 E CB -0.107 29.652 29.700 0.098 0.000 0.746 271 E HN 0.534 nan 8.360 nan 0.000 0.452 272 N N 0.048 118.879 118.700 0.218 0.000 2.205 272 N HA -0.172 4.589 4.740 0.034 0.000 0.186 272 N C 1.353 176.983 175.510 0.201 0.000 1.015 272 N CA 0.756 53.934 53.050 0.214 0.000 0.862 272 N CB -0.353 38.292 38.487 0.262 0.000 0.986 272 N HN 0.190 nan 8.380 nan 0.000 0.429 273 F N 1.343 121.344 119.950 0.085 0.000 2.558 273 F HA 0.079 4.626 4.527 0.034 0.000 0.298 273 F C 0.613 176.483 175.800 0.116 0.000 1.119 273 F CA 0.557 58.545 58.000 -0.020 0.000 1.451 273 F CB 0.183 39.104 39.000 -0.131 0.000 1.091 273 F HN -0.177 nan 8.300 nan 0.000 0.563 274 K N 0.883 121.374 120.400 0.153 0.000 2.751 274 K HA 0.177 4.518 4.320 0.034 0.000 0.252 274 K C 0.429 177.108 176.600 0.131 0.000 1.277 274 K CA 0.099 56.473 56.287 0.144 0.000 1.226 274 K CB 0.147 32.739 32.500 0.154 0.000 1.658 274 K HN 0.189 nan 8.250 nan 0.000 0.303 275 V N -3.023 116.884 119.914 -0.012 0.000 3.330 275 V HA 0.211 4.351 4.120 0.034 0.000 0.309 275 V C 0.579 176.414 176.094 -0.433 0.000 1.481 275 V CA -0.156 62.061 62.300 -0.138 0.000 1.068 275 V CB -0.558 31.068 31.823 -0.328 0.000 0.935 275 V HN 0.286 nan 8.190 nan 0.000 0.453 276 F N 2.581 122.417 119.950 -0.191 0.000 2.727 276 F HA 0.342 4.889 4.527 0.034 0.000 0.302 276 F C 1.476 177.195 175.800 -0.135 0.000 1.097 276 F CA 0.470 58.341 58.000 -0.216 0.000 1.330 276 F CB 0.574 39.437 39.000 -0.229 0.000 1.084 276 F HN 0.404 nan 8.300 nan 0.000 0.578 277 D N -0.393 120.063 120.400 0.093 0.000 2.599 277 D HA 0.091 4.752 4.640 0.034 0.000 0.249 277 D C -0.150 176.269 176.300 0.198 0.000 1.313 277 D CA -0.081 53.995 54.000 0.126 0.000 0.815 277 D CB -0.670 40.217 40.800 0.146 0.000 1.077 277 D HN 0.208 nan 8.370 nan 0.000 0.492 278 F N -0.885 119.049 119.950 -0.025 0.000 2.664 278 F HA 0.786 5.333 4.527 0.034 0.000 0.317 278 F C -1.355 174.403 175.800 -0.069 0.000 1.108 278 F CA -1.045 56.938 58.000 -0.029 0.000 0.957 278 F CB 1.463 40.447 39.000 -0.028 0.000 1.365 278 F HN -0.284 nan 8.300 nan 0.000 0.475 279 E N 2.157 122.358 120.200 0.001 0.000 2.275 279 E HA 0.402 4.773 4.350 0.034 0.000 0.270 279 E C -1.471 175.089 176.600 -0.066 0.000 0.882 279 E CA -0.762 55.555 56.400 -0.139 0.000 0.758 279 E CB 2.982 32.661 29.700 -0.035 0.000 1.195 279 E HN 0.618 nan 8.360 nan 0.000 0.419 280 L N 2.279 123.402 121.223 -0.167 0.000 2.397 280 L HA 0.151 4.512 4.340 0.034 0.000 0.271 280 L C 1.003 177.892 176.870 0.032 0.000 1.148 280 L CA -0.174 54.616 54.840 -0.083 0.000 0.825 280 L CB 0.624 42.646 42.059 -0.062 0.000 1.117 280 L HN 0.569 nan 8.230 nan 0.000 0.456 281 S N 0.510 116.280 115.700 0.116 0.000 2.608 281 S HA 0.051 4.542 4.470 0.034 0.000 0.261 281 S C 1.281 175.911 174.600 0.049 0.000 1.314 281 S CA -0.206 58.044 58.200 0.083 0.000 0.992 281 S CB 1.331 64.590 63.200 0.097 0.000 0.935 281 S HN 0.755 nan 8.310 nan 0.000 0.564 282 S N 0.232 115.951 115.700 0.032 0.000 2.383 282 S HA -0.282 4.208 4.470 0.034 0.000 0.229 282 S C 1.894 176.507 174.600 0.021 0.000 1.030 282 S CA 1.384 59.597 58.200 0.022 0.000 1.002 282 S CB -0.942 62.265 63.200 0.012 0.000 0.829 282 S HN 0.849 nan 8.310 nan 0.000 0.467 283 Q N 1.048 120.862 119.800 0.023 0.000 2.084 283 Q HA -0.185 4.176 4.340 0.034 0.000 0.202 283 Q C 1.417 177.420 176.000 0.006 0.000 0.978 283 Q CA 1.836 57.647 55.803 0.013 0.000 0.844 283 Q CB -0.281 28.468 28.738 0.018 0.000 0.898 283 Q HN 0.555 nan 8.270 nan 0.000 0.426 284 D N 0.022 120.442 120.400 0.034 0.000 2.104 284 D HA -0.185 4.476 4.640 0.034 0.000 0.194 284 D C 1.943 178.225 176.300 -0.030 0.000 0.994 284 D CA 1.189 55.203 54.000 0.024 0.000 0.830 284 D CB -0.106 40.752 40.800 0.096 0.000 0.959 284 D HN 0.328 nan 8.370 nan 0.000 0.452 285 M N 0.472 120.087 119.600 0.025 0.000 2.086 285 M HA -0.103 4.398 4.480 0.034 0.000 0.261 285 M C 2.266 178.595 176.300 0.048 0.000 1.067 285 M CA 1.237 56.593 55.300 0.093 0.000 1.116 285 M CB -1.395 31.273 32.600 0.115 0.000 1.348 285 M HN -0.041 nan 8.290 nan 0.000 0.407 286 T N 0.457 115.010 114.554 -0.000 0.000 2.788 286 T HA -0.101 4.269 4.350 0.034 0.000 0.268 286 T C 1.830 176.456 174.700 -0.123 0.000 1.044 286 T CA 1.858 63.939 62.100 -0.031 0.000 1.139 286 T CB -0.316 68.541 68.868 -0.019 0.000 0.867 286 T HN 0.414 nan 8.240 nan 0.000 0.454 287 T N 2.432 116.885 114.554 -0.169 0.000 2.708 287 T HA 0.033 4.404 4.350 0.034 0.000 0.266 287 T C 1.980 176.237 174.700 -0.738 0.000 1.037 287 T CA 0.890 62.796 62.100 -0.323 0.000 1.146 287 T CB -0.456 68.298 68.868 -0.190 0.000 0.865 287 T HN 0.245 nan 8.240 nan 0.000 0.435 288 L N 0.383 121.239 121.223 -0.612 0.000 2.046 288 L HA -0.039 4.322 4.340 0.034 0.000 0.208 288 L C 2.441 178.972 176.870 -0.566 0.000 1.077 288 L CA 1.055 55.398 54.840 -0.828 0.000 0.747 288 L CB -0.575 40.839 42.059 -1.075 0.000 0.896 288 L HN 0.244 nan 8.230 nan 0.000 0.432 289 L N -0.442 120.660 121.223 -0.201 0.000 2.191 289 L HA -0.193 4.167 4.340 0.034 0.000 0.212 289 L C 2.764 179.610 176.870 -0.039 0.000 1.103 289 L CA 1.368 56.231 54.840 0.038 0.000 0.769 289 L CB -0.563 41.555 42.059 0.098 0.000 0.908 289 L HN 0.406 nan 8.230 nan 0.000 0.438 290 S N -1.175 114.410 115.700 -0.191 0.000 2.507 290 S HA -0.167 4.324 4.470 0.034 0.000 0.235 290 S C 1.600 176.255 174.600 0.091 0.000 0.988 290 S CA 0.570 58.721 58.200 -0.081 0.000 0.944 290 S CB -0.461 62.675 63.200 -0.107 0.000 0.762 290 S HN 0.394 nan 8.310 nan 0.000 0.526 291 Y N 2.016 122.372 120.300 0.093 0.000 2.529 291 Y HA 0.375 4.946 4.550 0.034 0.000 0.290 291 Y C 0.952 176.997 175.900 0.242 0.000 1.177 291 Y CA -1.607 56.591 58.100 0.163 0.000 1.305 291 Y CB -1.628 36.951 38.460 0.198 0.000 1.047 291 Y HN 0.341 nan 8.280 nan 0.000 0.522 292 N N 1.903 120.788 118.700 0.310 0.000 2.412 292 N HA -0.054 4.707 4.740 0.034 0.000 0.254 292 N C 0.462 176.108 175.510 0.227 0.000 1.232 292 N CA 0.409 53.626 53.050 0.278 0.000 0.880 292 N CB 0.422 39.015 38.487 0.176 0.000 1.076 292 N HN 0.275 nan 8.380 nan 0.000 0.458 293 R N 1.679 122.327 120.500 0.247 0.000 2.549 293 R HA 0.273 4.634 4.340 0.034 0.000 0.399 293 R C -0.403 176.024 176.300 0.212 0.000 0.964 293 R CA -0.587 55.615 56.100 0.169 0.000 1.173 293 R CB -0.149 30.195 30.300 0.073 0.000 1.535 293 R HN 0.495 nan 8.270 nan 0.000 0.551 294 N N 0.668 119.501 118.700 0.221 0.000 2.708 294 N HA -0.212 4.549 4.740 0.034 0.000 0.249 294 N C -1.180 174.477 175.510 0.245 0.000 1.097 294 N CA 1.103 54.262 53.050 0.182 0.000 0.710 294 N CB -1.091 37.472 38.487 0.126 0.000 1.032 294 N HN 0.452 nan 8.380 nan 0.000 0.551 295 W N 2.117 123.508 121.300 0.150 0.000 2.360 295 W HA 0.309 4.991 4.660 0.037 0.000 0.344 295 W C 0.555 177.219 176.519 0.241 0.000 1.025 295 W CA -0.827 56.624 57.345 0.177 0.000 1.480 295 W CB 0.256 29.821 29.460 0.175 0.000 1.350 295 W HN 0.003 nan 8.180 nan 0.000 0.382 296 R N 5.356 125.734 120.500 -0.203 0.000 2.207 296 R HA 0.220 4.581 4.340 0.034 0.000 0.334 296 R C 0.988 177.055 176.300 -0.388 0.000 1.013 296 R CA 0.013 55.962 56.100 -0.251 0.000 0.858 296 R CB 1.098 31.248 30.300 -0.249 0.000 1.094 296 R HN 0.582 nan 8.270 nan 0.000 0.457 297 V N 1.909 121.642 119.914 -0.302 0.000 2.649 297 V HA 0.068 4.209 4.120 0.034 0.000 0.248 297 V C 0.689 177.000 176.094 0.363 0.000 1.054 297 V CA 0.401 62.635 62.300 -0.110 0.000 1.073 297 V CB 0.134 31.887 31.823 -0.116 0.000 0.699 297 V HN 0.683 nan 8.190 nan 0.000 0.463 298 C N 2.566 122.093 119.300 0.377 0.000 2.184 298 C HA 0.867 5.347 4.460 0.034 0.000 0.328 298 C C 0.410 175.684 174.990 0.474 0.000 1.081 298 C CA 0.125 59.497 59.018 0.589 0.000 1.533 298 C CB -1.553 26.666 27.740 0.799 0.000 1.905 298 C HN 0.896 nan 8.230 nan 0.000 0.439 299 A N 4.691 127.651 122.820 0.233 0.000 2.609 299 A HA 0.891 5.232 4.320 0.034 0.000 0.291 299 A C -1.839 175.706 177.584 -0.065 0.000 1.096 299 A CA -0.520 51.665 52.037 0.246 0.000 0.684 299 A CB 1.376 20.504 19.000 0.214 0.000 1.282 299 A HN 0.953 nan 8.150 nan 0.000 0.412 300 L N 1.153 122.386 121.223 0.017 0.000 2.661 300 L HA 0.418 4.778 4.340 0.034 0.000 0.263 300 L C 0.123 176.882 176.870 -0.185 0.000 0.956 300 L CA -0.444 54.284 54.840 -0.187 0.000 0.918 300 L CB 1.572 43.498 42.059 -0.222 0.000 1.280 300 L HN 0.815 nan 8.230 nan 0.000 0.416 301 L N 3.059 124.163 121.223 -0.199 0.000 2.042 301 L HA -0.112 4.249 4.340 0.034 0.000 0.210 301 L C 2.247 178.990 176.870 -0.211 0.000 1.076 301 L CA 2.507 57.235 54.840 -0.187 0.000 0.749 301 L CB -0.229 41.752 42.059 -0.129 0.000 0.893 301 L HN 0.914 nan 8.230 nan 0.000 0.432 302 S N -2.711 112.872 115.700 -0.195 0.000 2.442 302 S HA -0.187 4.304 4.470 0.034 0.000 0.236 302 S C 1.750 176.241 174.600 -0.181 0.000 1.007 302 S CA 1.123 59.220 58.200 -0.172 0.000 0.965 302 S CB -1.286 61.814 63.200 -0.167 0.000 0.773 302 S HN 0.543 nan 8.310 nan 0.000 0.504 303 C N 2.127 121.297 119.300 -0.218 0.000 2.906 303 C HA 0.286 4.767 4.460 0.034 0.000 0.274 303 C C 2.756 177.496 174.990 -0.417 0.000 1.257 303 C CA 0.191 59.103 59.018 -0.177 0.000 1.695 303 C CB -1.099 26.652 27.740 0.019 0.000 1.958 303 C HN 0.840 nan 8.230 nan 0.000 0.619 304 T N -0.307 113.821 114.554 -0.711 0.000 3.051 304 T HA -0.114 4.257 4.350 0.034 0.000 0.269 304 T C 1.591 176.131 174.700 -0.268 0.000 1.127 304 T CA 1.665 63.190 62.100 -0.958 0.000 1.107 304 T CB -0.449 68.075 68.868 -0.574 0.000 0.898 304 T HN 0.587 nan 8.240 nan 0.000 0.517 305 S N -0.100 115.513 115.700 -0.145 0.000 2.522 305 S HA -0.011 4.479 4.470 0.034 0.000 0.227 305 S C 0.850 175.483 174.600 0.055 0.000 0.986 305 S CA -0.337 57.842 58.200 -0.035 0.000 0.929 305 S CB -0.718 62.444 63.200 -0.064 0.000 0.769 305 S HN 0.713 nan 8.310 nan 0.000 0.529 306 H N 3.146 122.226 119.070 0.017 0.000 2.652 306 H HA 0.209 4.783 4.556 0.030 0.000 0.349 306 H C 1.341 176.761 175.328 0.155 0.000 1.099 306 H CA 0.429 56.525 56.048 0.079 0.000 1.417 306 H CB 1.159 30.986 29.762 0.109 0.000 1.457 306 H HN 0.392 nan 8.280 nan 0.000 0.568 307 K N 2.757 123.233 120.400 0.127 0.000 2.280 307 K HA -0.093 4.248 4.320 0.034 0.000 0.202 307 K C -0.154 176.642 176.600 0.326 0.000 1.047 307 K CA 1.522 57.932 56.287 0.206 0.000 0.942 307 K CB 0.355 32.889 32.500 0.055 0.000 0.739 307 K HN 0.387 nan 8.250 nan 0.000 0.457 308 D N 0.166 120.875 120.400 0.515 0.000 2.402 308 D HA -0.005 4.655 4.640 0.034 0.000 0.216 308 D C -0.615 175.702 176.300 0.029 0.000 1.128 308 D CA -0.309 53.800 54.000 0.182 0.000 0.833 308 D CB -0.172 40.669 40.800 0.068 0.000 0.971 308 D HN 0.177 nan 8.370 nan 0.000 0.503 309 Y N 3.299 123.615 120.300 0.026 0.000 2.717 309 Y HA 0.022 4.591 4.550 0.031 0.000 0.330 309 Y C -1.322 174.361 175.900 -0.362 0.000 1.217 309 Y CA -1.001 56.972 58.100 -0.211 0.000 1.506 309 Y CB 1.053 39.396 38.460 -0.196 0.000 1.268 309 Y HN -0.075 nan 8.280 nan 0.000 0.561 310 P HA -0.007 nan 4.420 nan 0.000 0.239 310 P C -0.783 176.145 177.300 -0.620 0.000 1.188 310 P CA 0.708 63.341 63.100 -0.778 0.000 0.794 310 P CB 0.375 31.577 31.700 -0.830 0.000 0.937 311 F N 0.011 119.488 119.950 -0.787 0.000 2.450 311 F HA 0.382 4.933 4.527 0.040 0.000 0.332 311 F C 1.787 177.018 175.800 -0.949 0.000 1.093 311 F CA -0.905 56.756 58.000 -0.564 0.000 1.003 311 F CB 0.571 39.385 39.000 -0.309 0.000 1.151 311 F HN -0.133 nan 8.300 nan 0.000 0.474 312 H N -0.657 118.617 119.070 0.339 0.000 2.269 312 H HA 0.085 4.659 4.556 0.029 0.000 0.216 312 H C 0.055 175.496 175.328 0.189 0.000 0.985 312 H CA 0.176 56.370 56.048 0.243 0.000 1.274 312 H CB -0.639 29.219 29.762 0.159 0.000 1.283 312 H HN 0.321 nan 8.280 nan 0.000 0.491 313 E N 1.218 122.275 120.200 1.429 0.000 3.014 313 E HA -0.164 4.207 4.350 0.034 0.000 0.293 313 E C 1.485 178.384 176.600 0.500 0.000 0.949 313 E CA 0.869 57.647 56.400 0.629 0.000 0.993 313 E CB 0.719 30.499 29.700 0.133 0.000 1.019 313 E HN 0.545 nan 8.360 nan 0.000 0.480 314 E N 1.026 121.414 120.200 0.313 0.000 2.077 314 E HA -0.092 4.279 4.350 0.034 0.000 0.193 314 E C 0.544 177.372 176.600 0.380 0.000 0.989 314 E CA 1.916 58.506 56.400 0.316 0.000 0.800 314 E CB -0.178 29.712 29.700 0.317 0.000 0.746 314 E HN 0.514 nan 8.360 nan 0.000 0.452 315 F N 0.000 120.022 119.950 0.121 0.000 2.286 315 F HA 0.000 4.549 4.527 0.037 0.000 0.279 315 F CA 0.000 58.072 58.000 0.120 0.000 1.383 315 F CB 0.000 39.066 39.000 0.110 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574