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 2q1u_1_B DATA FIRST_RESID 7 DATA SEQUENCE ASKLANTNVM VVGGAGFVGS NLVKRLLELG VNQVHVVDNL LSAEKINVPD DATA SEQUENCE HPAVRFSETS ITDDALLASL QDEYDYVFHL ATYHGNQSSI HDPLADHENN DATA SEQUENCE TLTTLKLYER LKHFKRLKKV VYSAAGXXXX XXXXXXXXXX EETDIVSLHN DATA SEQUENCE NDSPYSMSKI FGEFYSVYYH KQHQLPTVRA RFQNVYGPGE ILGAGRWRGT DATA SEQUENCE PATVWRNVTP TFIYKALKGM PLPLENGGVA TRDFIFVEDV ANGLIACAAD DATA SEQUENCE GTPGGVYNIA SGKETSIADL ATKINEITGN NTELDRLPKR PWDNSGKRFG DATA SEQUENCE SPEKARRELG FSADVSIDDG LRKTIEWTKA NLAVIEQIMR KHDSALATY 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.562 177.584 -0.037 0.000 1.274 7 A CA 0.000 52.010 52.037 -0.045 0.000 0.836 7 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 8 S N 0.740 116.432 115.700 -0.014 0.000 2.515 8 S HA -0.017 4.453 4.470 0.000 0.000 0.231 8 S C 1.528 176.137 174.600 0.015 0.000 0.987 8 S CA 1.406 59.607 58.200 0.001 0.000 0.936 8 S CB -0.370 62.835 63.200 0.008 0.000 0.766 8 S HN 0.480 nan 8.310 nan 0.000 0.528 9 K N 0.170 120.577 120.400 0.012 0.000 2.286 9 K HA -0.023 4.297 4.320 0.000 0.000 0.203 9 K C 1.035 177.680 176.600 0.075 0.000 1.045 9 K CA 1.105 57.421 56.287 0.048 0.000 0.935 9 K CB -0.296 32.234 32.500 0.050 0.000 0.737 9 K HN 0.356 nan 8.250 nan 0.000 0.460 10 L N 0.069 121.292 121.223 0.001 0.000 2.529 10 L HA 0.129 4.469 4.340 0.000 0.000 0.223 10 L C 0.515 177.426 176.870 0.069 0.000 1.113 10 L CA 0.083 54.935 54.840 0.020 0.000 0.861 10 L CB -0.239 41.758 42.059 -0.102 0.000 1.012 10 L HN -0.046 nan 8.230 nan 0.000 0.461 11 A N 0.558 123.407 122.820 0.048 0.000 2.566 11 A HA 0.304 4.624 4.320 0.000 0.000 0.245 11 A C 1.361 178.986 177.584 0.068 0.000 1.056 11 A CA 0.908 52.973 52.037 0.047 0.000 0.757 11 A CB -1.082 17.939 19.000 0.035 0.000 0.979 11 A HN 0.745 nan 8.150 nan 0.000 0.508 12 N N 0.266 119.005 118.700 0.064 0.000 2.800 12 N HA -0.149 4.591 4.740 0.000 0.000 0.250 12 N C 0.626 176.185 175.510 0.081 0.000 1.078 12 N CA 2.419 55.507 53.050 0.063 0.000 0.804 12 N CB -2.524 35.992 38.487 0.048 0.000 1.135 12 N HN 2.198 nan 8.380 nan 0.000 0.565 13 T N -3.124 111.503 114.554 0.121 0.000 2.927 13 T HA 0.628 4.978 4.350 0.000 0.000 0.281 13 T C -0.232 174.563 174.700 0.159 0.000 0.998 13 T CA -0.529 61.667 62.100 0.161 0.000 1.019 13 T CB 1.254 70.302 68.868 0.300 0.000 1.061 13 T HN 0.393 nan 8.240 nan 0.000 0.518 14 N N 0.598 119.388 118.700 0.151 0.000 2.426 14 N HA 0.561 5.301 4.740 0.000 0.000 0.275 14 N C -1.141 174.568 175.510 0.331 0.000 1.019 14 N CA -0.510 52.642 53.050 0.170 0.000 0.941 14 N CB 1.555 40.057 38.487 0.024 0.000 1.123 14 N HN 0.537 nan 8.380 nan 0.000 0.486 15 V N 2.472 122.617 119.914 0.385 0.000 2.656 15 V HA 0.437 4.557 4.120 0.000 0.000 0.307 15 V C -0.046 176.309 176.094 0.436 0.000 1.051 15 V CA -0.811 61.757 62.300 0.446 0.000 0.893 15 V CB 2.220 34.289 31.823 0.410 0.000 0.999 15 V HN 0.583 nan 8.190 nan 0.000 0.426 16 M N 4.649 124.437 119.600 0.313 0.000 2.238 16 M HA 0.628 5.108 4.480 0.000 0.000 0.350 16 M C -1.572 174.843 176.300 0.192 0.000 1.138 16 M CA -0.504 54.864 55.300 0.113 0.000 1.040 16 M CB 1.541 33.942 32.600 -0.332 0.000 1.639 16 M HN 0.481 nan 8.290 nan 0.000 0.451 17 V N 6.205 126.213 119.914 0.157 0.000 2.304 17 V HA 0.280 4.400 4.120 0.000 0.000 0.278 17 V C -0.278 175.881 176.094 0.109 0.000 1.018 17 V CA -0.801 61.600 62.300 0.168 0.000 0.814 17 V CB 1.113 32.990 31.823 0.091 0.000 1.021 17 V HN 0.665 nan 8.190 nan 0.000 0.440 18 V N 4.230 124.225 119.914 0.135 0.000 2.508 18 V HA 0.524 4.644 4.120 0.000 0.000 0.281 18 V C 1.410 177.605 176.094 0.169 0.000 1.041 18 V CA 1.018 63.398 62.300 0.133 0.000 1.016 18 V CB 0.572 32.496 31.823 0.167 0.000 0.984 18 V HN 1.200 nan 8.190 nan 0.000 0.478 19 G N 4.198 113.081 108.800 0.138 0.000 2.143 19 G HA2 -0.202 3.758 3.960 0.000 0.000 0.248 19 G HA3 -0.202 3.758 3.960 0.000 0.000 0.248 19 G C 0.923 175.871 174.900 0.080 0.000 0.991 19 G CA 0.306 45.478 45.100 0.119 0.000 0.689 19 G HN 1.306 nan 8.290 nan 0.000 0.522 20 G N -0.111 108.736 108.800 0.078 0.000 2.625 20 G HA2 0.312 4.272 3.960 0.000 0.000 0.214 20 G HA3 0.312 4.272 3.960 0.000 0.000 0.214 20 G C 1.573 176.463 174.900 -0.016 0.000 1.132 20 G CA 1.774 46.889 45.100 0.025 0.000 0.782 20 G HN 1.551 nan 8.290 nan 0.000 0.538 21 A N 0.073 122.895 122.820 0.004 0.000 2.218 21 A HA 0.543 4.863 4.320 0.000 0.000 0.209 21 A C 1.665 179.238 177.584 -0.018 0.000 1.168 21 A CA 0.841 52.845 52.037 -0.054 0.000 0.804 21 A CB -0.109 18.845 19.000 -0.076 0.000 0.834 21 A HN 0.462 nan 8.150 nan 0.000 0.482 22 G N -1.674 107.133 108.800 0.013 0.000 2.494 22 G HA2 0.326 4.286 3.960 0.000 0.000 0.270 22 G HA3 0.326 4.286 3.960 0.000 0.000 0.270 22 G C 0.705 175.640 174.900 0.057 0.000 1.423 22 G CA 0.082 45.208 45.100 0.044 0.000 1.055 22 G HN 0.181 nan 8.290 nan 0.000 0.536 23 F N -0.267 119.633 119.950 -0.082 0.000 2.039 23 F HA -0.088 4.439 4.527 -0.000 0.000 0.294 23 F C 2.592 178.294 175.800 -0.162 0.000 1.130 23 F CA 1.886 59.807 58.000 -0.132 0.000 1.189 23 F CB -0.740 38.197 39.000 -0.105 0.000 0.983 23 F HN 0.019 nan 8.300 nan 0.000 0.471 24 V N 0.945 120.534 119.914 -0.542 0.000 2.358 24 V HA -0.163 3.957 4.120 0.000 0.000 0.246 24 V C 2.826 178.693 176.094 -0.379 0.000 1.047 24 V CA 1.826 63.739 62.300 -0.645 0.000 1.035 24 V CB -1.772 29.802 31.823 -0.414 0.000 0.658 24 V HN 0.580 nan 8.190 nan 0.000 0.452 25 G N -0.206 108.470 108.800 -0.207 0.000 2.491 25 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 25 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 25 G C 1.854 176.648 174.900 -0.178 0.000 1.180 25 G CA 1.357 46.364 45.100 -0.154 0.000 0.774 25 G HN 0.510 nan 8.290 nan 0.000 0.562 26 S N 0.792 116.401 115.700 -0.152 0.000 2.370 26 S HA -0.133 4.337 4.470 0.000 0.000 0.226 26 S C 2.271 176.755 174.600 -0.193 0.000 1.033 26 S CA 1.079 59.193 58.200 -0.144 0.000 1.011 26 S CB -0.315 62.825 63.200 -0.100 0.000 0.852 26 S HN 0.435 nan 8.310 nan 0.000 0.457 27 N N 1.256 119.797 118.700 -0.265 0.000 2.120 27 N HA -0.070 4.670 4.740 0.000 0.000 0.188 27 N C 1.775 177.103 175.510 -0.304 0.000 1.024 27 N CA 0.934 53.798 53.050 -0.310 0.000 0.852 27 N CB -0.443 37.782 38.487 -0.437 0.000 1.003 27 N HN 0.255 nan 8.380 nan 0.000 0.424 28 L N 1.579 122.598 121.223 -0.340 0.000 2.012 28 L HA -0.113 4.227 4.340 0.000 0.000 0.210 28 L C 2.174 178.855 176.870 -0.315 0.000 1.073 28 L CA 1.358 55.971 54.840 -0.378 0.000 0.748 28 L CB -0.701 41.076 42.059 -0.471 0.000 0.891 28 L HN -0.131 nan 8.230 nan 0.000 0.431 29 V N -0.255 119.511 119.914 -0.246 0.000 2.287 29 V HA -0.351 3.769 4.120 0.000 0.000 0.248 29 V C 2.753 178.741 176.094 -0.176 0.000 1.053 29 V CA 2.090 64.280 62.300 -0.183 0.000 1.027 29 V CB -0.943 30.802 31.823 -0.130 0.000 0.646 29 V HN 0.423 nan 8.190 nan 0.000 0.447 30 K N -0.561 119.737 120.400 -0.169 0.000 2.074 30 K HA -0.235 4.085 4.320 0.000 0.000 0.209 30 K C 2.258 178.773 176.600 -0.142 0.000 1.048 30 K CA 1.885 58.085 56.287 -0.145 0.000 0.926 30 K CB -0.603 31.822 32.500 -0.125 0.000 0.713 30 K HN 0.486 nan 8.250 nan 0.000 0.444 31 R N 0.772 121.172 120.500 -0.166 0.000 2.075 31 R HA 0.117 4.457 4.340 0.000 0.000 0.232 31 R C 2.224 178.440 176.300 -0.141 0.000 1.126 31 R CA 1.430 57.440 56.100 -0.151 0.000 0.963 31 R CB -0.813 29.378 30.300 -0.182 0.000 0.858 31 R HN 0.359 nan 8.270 nan 0.000 0.435 32 L N 0.079 121.199 121.223 -0.171 0.000 2.042 32 L HA -0.213 4.127 4.340 0.000 0.000 0.210 32 L C 2.300 179.111 176.870 -0.098 0.000 1.076 32 L CA 1.440 56.201 54.840 -0.131 0.000 0.749 32 L CB -0.519 41.459 42.059 -0.135 0.000 0.893 32 L HN 0.205 nan 8.230 nan 0.000 0.432 33 L N -0.723 120.420 121.223 -0.133 0.000 2.046 33 L HA -0.204 4.136 4.340 0.000 0.000 0.208 33 L C 2.505 179.330 176.870 -0.076 0.000 1.077 33 L CA 1.232 55.982 54.840 -0.150 0.000 0.747 33 L CB -0.552 41.330 42.059 -0.295 0.000 0.896 33 L HN 0.269 nan 8.230 nan 0.000 0.432 34 E N -0.073 120.086 120.200 -0.068 0.000 2.118 34 E HA -0.229 4.121 4.350 0.000 0.000 0.195 34 E C 1.965 178.550 176.600 -0.025 0.000 0.992 34 E CA 0.944 57.323 56.400 -0.035 0.000 0.804 34 E CB -0.047 29.629 29.700 -0.040 0.000 0.741 34 E HN 0.243 nan 8.360 nan 0.000 0.458 35 L N -0.620 120.581 121.223 -0.038 0.000 2.478 35 L HA 0.085 4.425 4.340 0.000 0.000 0.223 35 L C 1.318 178.184 176.870 -0.006 0.000 1.140 35 L CA 1.315 56.140 54.840 -0.026 0.000 0.842 35 L CB -0.370 41.664 42.059 -0.043 0.000 0.953 35 L HN 0.257 nan 8.230 nan 0.000 0.452 36 G N -0.155 108.644 108.800 -0.003 0.000 2.204 36 G HA2 -0.204 3.756 3.960 0.000 0.000 0.244 36 G HA3 -0.204 3.756 3.960 0.000 0.000 0.244 36 G C 0.374 175.292 174.900 0.030 0.000 1.062 36 G CA 0.193 45.304 45.100 0.019 0.000 0.798 36 G HN 0.397 nan 8.290 nan 0.000 0.496 37 V N -1.911 118.018 119.914 0.026 0.000 3.032 37 V HA 0.404 4.524 4.120 0.000 0.000 0.307 37 V C 1.572 177.703 176.094 0.062 0.000 1.097 37 V CA 0.846 63.180 62.300 0.056 0.000 1.191 37 V CB 0.877 32.740 31.823 0.066 0.000 0.964 37 V HN 0.392 nan 8.190 nan 0.000 0.494 38 N N 1.447 120.192 118.700 0.075 0.000 2.106 38 N HA -0.048 4.692 4.740 0.000 0.000 0.188 38 N C 0.746 176.302 175.510 0.076 0.000 1.029 38 N CA 1.537 54.628 53.050 0.067 0.000 0.848 38 N CB 0.159 38.678 38.487 0.054 0.000 1.007 38 N HN 0.884 nan 8.380 nan 0.000 0.423 39 Q N -0.902 118.953 119.800 0.092 0.000 2.353 39 Q HA 0.529 4.869 4.340 0.000 0.000 0.275 39 Q C -2.064 174.026 176.000 0.150 0.000 1.029 39 Q CA -0.870 54.996 55.803 0.106 0.000 0.848 39 Q CB 1.687 30.476 28.738 0.085 0.000 1.390 39 Q HN 0.056 nan 8.270 nan 0.000 0.401 40 V N 3.249 123.252 119.914 0.149 0.000 2.409 40 V HA 0.464 4.584 4.120 0.000 0.000 0.291 40 V C -0.098 176.162 176.094 0.277 0.000 1.020 40 V CA -0.674 61.742 62.300 0.194 0.000 0.848 40 V CB 1.486 33.372 31.823 0.105 0.000 0.990 40 V HN 0.949 nan 8.190 nan 0.000 0.430 41 H N 4.020 123.226 119.070 0.226 0.000 2.597 41 H HA 0.584 5.140 4.556 0.000 0.000 0.303 41 H C -1.001 174.443 175.328 0.193 0.000 1.057 41 H CA -0.692 55.495 56.048 0.231 0.000 1.261 41 H CB 1.449 31.405 29.762 0.324 0.000 1.397 41 H HN 0.502 nan 8.280 nan 0.000 0.461 42 V N 6.742 126.882 119.914 0.376 0.000 2.432 42 V HA 0.112 4.232 4.120 0.000 0.000 0.275 42 V C -0.117 176.120 176.094 0.238 0.000 1.043 42 V CA -0.546 61.908 62.300 0.258 0.000 0.925 42 V CB 1.324 33.313 31.823 0.278 0.000 0.985 42 V HN 0.500 nan 8.190 nan 0.000 0.466 43 V N 4.751 124.704 119.914 0.064 0.000 2.378 43 V HA 0.587 4.707 4.120 0.000 0.000 0.288 43 V C -0.525 175.647 176.094 0.131 0.000 1.016 43 V CA -0.333 61.977 62.300 0.016 0.000 0.840 43 V CB 1.595 33.327 31.823 -0.151 0.000 0.994 43 V HN 0.944 nan 8.190 nan 0.000 0.431 44 D N 3.386 123.913 120.400 0.212 0.000 2.931 44 D HA 0.156 4.796 4.640 0.000 0.000 0.215 44 D C 0.047 176.480 176.300 0.221 0.000 1.297 44 D CA -0.365 53.783 54.000 0.247 0.000 0.892 44 D CB 1.956 42.954 40.800 0.330 0.000 1.642 44 D HN 0.540 nan 8.370 nan 0.000 0.560 45 N N 4.129 122.919 118.700 0.150 0.000 2.398 45 N HA 0.012 4.752 4.740 0.000 0.000 0.188 45 N C 1.149 176.750 175.510 0.152 0.000 1.122 45 N CA 0.078 53.201 53.050 0.122 0.000 0.866 45 N CB -0.309 38.234 38.487 0.094 0.000 0.970 45 N HN 0.643 nan 8.380 nan 0.000 0.462 46 L N -1.339 119.993 121.223 0.182 0.000 4.040 46 L HA -0.230 4.110 4.340 0.000 0.000 0.410 46 L C 1.077 178.016 176.870 0.116 0.000 1.187 46 L CA 0.095 55.026 54.840 0.152 0.000 0.956 46 L CB -1.649 40.514 42.059 0.174 0.000 2.022 46 L HN 0.205 nan 8.230 nan 0.000 0.897 47 L N 0.839 122.133 121.223 0.119 0.000 2.083 47 L HA -0.096 4.244 4.340 0.000 0.000 0.209 47 L C 2.001 178.908 176.870 0.062 0.000 1.083 47 L CA 2.660 57.569 54.840 0.114 0.000 0.752 47 L CB -0.066 42.088 42.059 0.158 0.000 0.899 47 L HN 0.566 nan 8.230 nan 0.000 0.433 48 S N -2.176 113.547 115.700 0.038 0.000 2.941 48 S HA 0.783 5.253 4.470 0.000 0.000 0.251 48 S C 0.103 174.678 174.600 -0.042 0.000 1.029 48 S CA -0.150 58.023 58.200 -0.046 0.000 1.062 48 S CB 0.092 63.242 63.200 -0.083 0.000 0.977 48 S HN 0.424 nan 8.310 nan 0.000 0.552 49 A N 0.890 123.718 122.820 0.014 0.000 2.569 49 A HA 0.864 5.184 4.320 0.000 0.000 0.290 49 A C -1.271 176.332 177.584 0.031 0.000 1.136 49 A CA -0.641 51.407 52.037 0.018 0.000 0.710 49 A CB 1.277 20.298 19.000 0.036 0.000 1.303 49 A HN 0.199 nan 8.150 nan 0.000 0.413 50 E N 0.057 120.268 120.200 0.019 0.000 2.238 50 E HA 0.259 4.609 4.350 0.000 0.000 0.267 50 E C 0.373 176.969 176.600 -0.007 0.000 0.887 50 E CA -0.777 55.635 56.400 0.021 0.000 0.769 50 E CB 1.995 31.709 29.700 0.023 0.000 1.187 50 E HN 0.455 nan 8.360 nan 0.000 0.416 51 K N 2.264 122.664 120.400 0.000 0.000 2.209 51 K HA -0.068 4.252 4.320 0.000 0.000 0.204 51 K C 1.867 178.425 176.600 -0.070 0.000 1.048 51 K CA 1.282 57.536 56.287 -0.054 0.000 0.940 51 K CB -0.861 31.656 32.500 0.028 0.000 0.729 51 K HN 0.640 nan 8.250 nan 0.000 0.451 52 I N -1.976 118.583 120.570 -0.018 0.000 2.916 52 I HA -0.023 4.147 4.170 0.000 0.000 0.267 52 I C 1.566 177.684 176.117 0.001 0.000 1.263 52 I CA 1.465 62.765 61.300 -0.000 0.000 1.471 52 I CB -0.321 37.694 38.000 0.025 0.000 1.089 52 I HN 0.048 nan 8.210 nan 0.000 0.468 53 N N 1.087 119.775 118.700 -0.020 0.000 2.461 53 N HA 0.122 4.862 4.740 0.000 0.000 0.188 53 N C -0.136 175.312 175.510 -0.103 0.000 1.134 53 N CA 0.323 53.355 53.050 -0.030 0.000 0.878 53 N CB 0.479 38.959 38.487 -0.012 0.000 0.972 53 N HN 0.231 nan 8.380 nan 0.000 0.456 54 V N 3.698 123.508 119.914 -0.173 0.000 2.333 54 V HA 0.288 4.408 4.120 0.000 0.000 0.274 54 V C -1.994 174.021 176.094 -0.132 0.000 1.028 54 V CA -1.628 60.520 62.300 -0.252 0.000 0.851 54 V CB 1.254 32.714 31.823 -0.606 0.000 1.000 54 V HN 0.027 nan 8.190 nan 0.000 0.456 55 P HA 0.128 nan 4.420 nan 0.000 0.271 55 P C -0.621 176.702 177.300 0.039 0.000 1.216 55 P CA -0.200 62.902 63.100 0.003 0.000 0.776 55 P CB 0.898 32.611 31.700 0.022 0.000 0.881 56 D N 2.081 122.515 120.400 0.057 0.000 2.338 56 D HA 0.098 4.738 4.640 0.000 0.000 0.255 56 D C -0.693 175.683 176.300 0.126 0.000 1.237 56 D CA 0.518 54.566 54.000 0.080 0.000 0.883 56 D CB -0.226 40.606 40.800 0.054 0.000 1.087 56 D HN 0.359 nan 8.370 nan 0.000 0.485 57 H N 3.919 123.005 119.070 0.025 0.000 3.087 57 H HA 0.224 4.780 4.556 0.000 0.000 0.348 57 H C -2.265 173.082 175.328 0.031 0.000 1.092 57 H CA -1.286 54.776 56.048 0.024 0.000 1.285 57 H CB 2.213 31.986 29.762 0.018 0.000 1.875 57 H HN 0.113 nan 8.280 nan 0.000 0.512 58 P HA -0.056 nan 4.420 nan 0.000 0.221 58 P C 0.853 178.254 177.300 0.168 0.000 1.145 58 P CA 1.677 64.802 63.100 0.042 0.000 0.795 58 P CB 0.189 31.850 31.700 -0.064 0.000 0.775 59 A N -1.398 121.656 122.820 0.390 0.000 2.238 59 A HA 0.149 4.469 4.320 0.000 0.000 0.210 59 A C 0.770 178.454 177.584 0.166 0.000 1.179 59 A CA 0.223 52.407 52.037 0.246 0.000 0.827 59 A CB -0.214 18.927 19.000 0.236 0.000 0.856 59 A HN 0.024 nan 8.150 nan 0.000 0.488 60 V N 1.015 121.040 119.914 0.185 0.000 2.407 60 V HA 0.359 4.479 4.120 0.000 0.000 0.278 60 V C 0.282 176.473 176.094 0.162 0.000 1.037 60 V CA -0.597 61.788 62.300 0.143 0.000 0.900 60 V CB 1.208 33.095 31.823 0.107 0.000 0.983 60 V HN 0.526 nan 8.190 nan 0.000 0.459 61 R N 4.303 124.912 120.500 0.183 0.000 2.445 61 R HA 0.524 4.864 4.340 0.000 0.000 0.308 61 R C -1.731 174.783 176.300 0.356 0.000 0.961 61 R CA -0.552 55.655 56.100 0.178 0.000 0.862 61 R CB 1.252 31.561 30.300 0.014 0.000 1.144 61 R HN 0.541 nan 8.270 nan 0.000 0.447 62 F N 3.050 123.088 119.950 0.146 0.000 2.460 62 F HA 0.419 4.946 4.527 -0.000 0.000 0.341 62 F C -1.223 174.680 175.800 0.172 0.000 1.130 62 F CA -0.784 57.316 58.000 0.167 0.000 0.962 62 F CB 1.998 41.063 39.000 0.108 0.000 1.171 62 F HN 0.381 nan 8.300 nan 0.000 0.436 63 S N 5.233 120.870 115.700 -0.104 0.000 2.423 63 S HA 0.144 4.614 4.470 0.000 0.000 0.317 63 S C -0.003 174.207 174.600 -0.650 0.000 1.065 63 S CA -0.593 57.450 58.200 -0.263 0.000 1.111 63 S CB 0.494 63.758 63.200 0.107 0.000 0.968 63 S HN 0.699 nan 8.310 nan 0.000 0.474 64 E N 3.236 122.907 120.200 -0.882 0.000 1.972 64 E HA 0.173 4.523 4.350 0.000 0.000 0.292 64 E C -0.781 175.692 176.600 -0.211 0.000 1.193 64 E CA 0.081 56.091 56.400 -0.651 0.000 1.228 64 E CB -0.152 29.245 29.700 -0.505 0.000 1.167 64 E HN 0.477 nan 8.360 nan 0.000 0.479 65 T N 0.675 115.156 114.554 -0.121 0.000 2.942 65 T HA 0.086 4.436 4.350 0.000 0.000 0.327 65 T C -0.697 173.998 174.700 -0.008 0.000 1.360 65 T CA -0.750 61.321 62.100 -0.049 0.000 1.055 65 T CB 1.674 70.510 68.868 -0.052 0.000 1.261 65 T HN 0.153 nan 8.240 nan 0.000 0.485 66 S N 0.745 116.450 115.700 0.008 0.000 2.560 66 S HA 0.131 4.601 4.470 0.000 0.000 0.284 66 S C 1.303 175.897 174.600 -0.009 0.000 1.327 66 S CA -0.489 57.721 58.200 0.016 0.000 1.055 66 S CB -0.039 63.172 63.200 0.017 0.000 0.868 66 S HN 0.613 nan 8.310 nan 0.000 0.506 67 I N 4.820 125.381 120.570 -0.015 0.000 2.916 67 I HA -0.045 4.125 4.170 0.000 0.000 0.267 67 I C 2.138 178.210 176.117 -0.074 0.000 1.263 67 I CA 1.682 62.948 61.300 -0.057 0.000 1.471 67 I CB -0.475 37.476 38.000 -0.082 0.000 1.089 67 I HN 0.895 nan 8.210 nan 0.000 0.468 68 T N -3.097 111.425 114.554 -0.053 0.000 3.129 68 T HA 0.041 4.391 4.350 0.000 0.000 0.251 68 T C 0.704 175.380 174.700 -0.040 0.000 1.117 68 T CA -0.187 61.877 62.100 -0.060 0.000 1.034 68 T CB -0.867 67.971 68.868 -0.051 0.000 0.968 68 T HN 0.369 nan 8.240 nan 0.000 0.526 69 D N 1.526 121.908 120.400 -0.029 0.000 2.358 69 D HA 0.095 4.735 4.640 0.000 0.000 0.258 69 D C 0.724 177.013 176.300 -0.018 0.000 1.223 69 D CA -0.229 53.761 54.000 -0.017 0.000 0.886 69 D CB 0.594 41.388 40.800 -0.010 0.000 1.120 69 D HN -0.035 nan 8.370 nan 0.000 0.482 70 D N 3.310 123.701 120.400 -0.015 0.000 2.123 70 D HA -0.203 4.437 4.640 0.000 0.000 0.196 70 D C 1.852 178.150 176.300 -0.004 0.000 0.992 70 D CA 1.337 55.328 54.000 -0.014 0.000 0.833 70 D CB -0.216 40.578 40.800 -0.011 0.000 0.954 70 D HN 0.554 nan 8.370 nan 0.000 0.455 71 A N 0.672 123.493 122.820 0.002 0.000 1.902 71 A HA -0.130 4.190 4.320 0.000 0.000 0.217 71 A C 2.193 179.790 177.584 0.022 0.000 1.181 71 A CA 1.011 53.054 52.037 0.011 0.000 0.623 71 A CB -0.680 18.326 19.000 0.009 0.000 0.818 71 A HN 0.248 nan 8.150 nan 0.000 0.443 72 L N -0.215 121.020 121.223 0.019 0.000 2.017 72 L HA -0.102 4.238 4.340 0.000 0.000 0.208 72 L C 2.296 179.194 176.870 0.046 0.000 1.073 72 L CA 1.727 56.588 54.840 0.035 0.000 0.745 72 L CB -0.484 41.585 42.059 0.017 0.000 0.894 72 L HN 0.391 nan 8.230 nan 0.000 0.432 73 L N -0.388 120.844 121.223 0.015 0.000 2.012 73 L HA -0.210 4.130 4.340 0.000 0.000 0.210 73 L C 2.702 179.600 176.870 0.047 0.000 1.073 73 L CA 1.349 56.195 54.840 0.009 0.000 0.748 73 L CB -0.998 41.040 42.059 -0.036 0.000 0.891 73 L HN 0.399 nan 8.230 nan 0.000 0.431 74 A N -0.118 122.723 122.820 0.035 0.000 1.972 74 A HA -0.209 4.111 4.320 0.000 0.000 0.219 74 A C 2.488 180.118 177.584 0.077 0.000 1.169 74 A CA 1.902 53.964 52.037 0.042 0.000 0.635 74 A CB -0.642 18.369 19.000 0.019 0.000 0.810 74 A HN 0.537 nan 8.150 nan 0.000 0.446 75 S N -0.543 115.208 115.700 0.085 0.000 2.489 75 S HA 0.153 4.623 4.470 0.000 0.000 0.228 75 S C 0.694 175.388 174.600 0.156 0.000 0.995 75 S CA -0.162 58.097 58.200 0.097 0.000 0.934 75 S CB -0.718 62.532 63.200 0.083 0.000 0.771 75 S HN 0.390 nan 8.310 nan 0.000 0.522 76 L N 2.025 123.385 121.223 0.229 0.000 2.490 76 L HA 0.207 4.547 4.340 0.000 0.000 0.274 76 L C 0.535 177.619 176.870 0.355 0.000 1.201 76 L CA 0.147 55.214 54.840 0.378 0.000 0.869 76 L CB 0.287 42.627 42.059 0.467 0.000 1.123 76 L HN 0.393 nan 8.230 nan 0.000 0.484 77 Q N 1.110 121.020 119.800 0.183 0.000 2.359 77 Q HA 0.192 4.532 4.340 0.000 0.000 0.275 77 Q C -0.812 174.790 176.000 -0.664 0.000 1.082 77 Q CA -0.908 54.798 55.803 -0.162 0.000 0.849 77 Q CB 1.956 30.608 28.738 -0.144 0.000 1.377 77 Q HN 0.397 nan 8.270 nan 0.000 0.452 78 D N 1.949 121.798 120.400 -0.918 0.000 2.608 78 D HA -0.016 4.624 4.640 0.000 0.000 0.224 78 D C -0.090 175.903 176.300 -0.511 0.000 1.123 78 D CA 0.210 53.564 54.000 -1.078 0.000 1.030 78 D CB -0.036 40.333 40.800 -0.719 0.000 1.093 78 D HN 0.619 nan 8.370 nan 0.000 0.497 79 E N 1.128 121.013 120.200 -0.524 0.000 2.810 79 E HA 0.037 4.387 4.350 0.000 0.000 0.214 79 E C -0.717 175.533 176.600 -0.582 0.000 0.980 79 E CA -0.574 55.524 56.400 -0.504 0.000 1.159 79 E CB -0.044 29.344 29.700 -0.520 0.000 1.047 79 E HN 0.156 nan 8.360 nan 0.000 0.484 80 Y N 1.165 121.432 120.300 -0.055 0.000 2.352 80 Y HA 0.300 4.850 4.550 0.000 0.000 0.339 80 Y C 0.868 176.738 175.900 -0.050 0.000 0.992 80 Y CA -0.958 57.152 58.100 0.017 0.000 1.100 80 Y CB 1.472 39.994 38.460 0.103 0.000 1.192 80 Y HN -0.098 nan 8.280 nan 0.000 0.458 81 D N 1.600 122.033 120.400 0.056 0.000 2.183 81 D HA -0.074 4.566 4.640 0.000 0.000 0.205 81 D C -0.523 175.439 176.300 -0.563 0.000 0.962 81 D CA 1.535 55.395 54.000 -0.234 0.000 0.849 81 D CB 0.291 40.990 40.800 -0.168 0.000 0.978 81 D HN 0.399 nan 8.370 nan 0.000 0.488 82 Y N -0.432 119.937 120.300 0.115 0.000 2.492 82 Y HA 0.402 4.952 4.550 -0.000 0.000 0.346 82 Y C -0.388 175.498 175.900 -0.023 0.000 0.997 82 Y CA -0.928 57.156 58.100 -0.027 0.000 1.025 82 Y CB 2.340 40.766 38.460 -0.058 0.000 1.263 82 Y HN -0.411 nan 8.280 nan 0.000 0.454 83 V N 3.957 123.850 119.914 -0.034 0.000 2.487 83 V HA 0.441 4.561 4.120 0.000 0.000 0.298 83 V C -1.139 174.856 176.094 -0.165 0.000 1.028 83 V CA -1.045 61.235 62.300 -0.033 0.000 0.860 83 V CB 1.389 33.193 31.823 -0.032 0.000 0.991 83 V HN 0.519 nan 8.190 nan 0.000 0.427 84 F N 3.366 123.393 119.950 0.127 0.000 2.388 84 F HA 0.451 4.978 4.527 -0.000 0.000 0.358 84 F C 0.187 176.098 175.800 0.184 0.000 1.122 84 F CA -0.519 57.562 58.000 0.135 0.000 1.056 84 F CB 1.070 40.110 39.000 0.067 0.000 1.155 84 F HN 0.563 nan 8.300 nan 0.000 0.461 85 H N 5.067 124.294 119.070 0.262 0.000 2.724 85 H HA 0.427 4.983 4.556 -0.000 0.000 0.278 85 H C -0.249 175.205 175.328 0.211 0.000 1.159 85 H CA -0.600 55.584 56.048 0.227 0.000 1.254 85 H CB 0.427 30.350 29.762 0.270 0.000 1.412 85 H HN 0.702 nan 8.280 nan 0.000 0.488 86 L N 3.101 124.374 121.223 0.083 0.000 2.766 86 L HA 0.453 4.793 4.340 0.000 0.000 0.242 86 L C 1.054 177.898 176.870 -0.043 0.000 1.136 86 L CA -0.166 54.657 54.840 -0.029 0.000 0.933 86 L CB 0.133 42.219 42.059 0.045 0.000 1.241 86 L HN 0.515 nan 8.230 nan 0.000 0.522 87 A N 0.394 123.227 122.820 0.022 0.000 2.445 87 A HA 0.475 4.795 4.320 0.000 0.000 0.242 87 A C 0.205 177.822 177.584 0.054 0.000 1.075 87 A CA 0.633 52.734 52.037 0.107 0.000 0.777 87 A CB 0.603 19.741 19.000 0.230 0.000 1.013 87 A HN 0.151 nan 8.150 nan 0.000 0.493 88 T N -0.426 114.201 114.554 0.122 0.000 2.711 88 T HA 0.449 4.799 4.350 0.000 0.000 0.302 88 T C -1.998 172.859 174.700 0.262 0.000 1.373 88 T CA -0.315 61.875 62.100 0.150 0.000 1.000 88 T CB 0.846 69.797 68.868 0.139 0.000 1.483 88 T HN 0.666 nan 8.240 nan 0.000 0.499 89 Y N 2.927 123.319 120.300 0.153 0.000 2.434 89 Y HA 0.431 4.981 4.550 0.000 0.000 0.341 89 Y C 0.033 176.047 175.900 0.190 0.000 0.965 89 Y CA -0.877 57.316 58.100 0.155 0.000 1.205 89 Y CB 0.131 38.664 38.460 0.122 0.000 1.121 89 Y HN 0.612 nan 8.280 nan 0.000 0.507 90 H N 5.352 124.260 119.070 -0.271 0.000 2.800 90 H HA 0.447 5.003 4.556 -0.000 0.000 0.291 90 H C -0.115 174.926 175.328 -0.478 0.000 1.076 90 H CA 0.829 56.711 56.048 -0.276 0.000 1.452 90 H CB 0.493 30.137 29.762 -0.197 0.000 1.461 90 H HN 0.979 nan 8.280 nan 0.000 0.488 91 G N 4.148 112.663 108.800 -0.475 0.000 3.198 91 G HA2 -0.053 3.907 3.960 0.000 0.000 0.166 91 G HA3 -0.053 3.907 3.960 0.000 0.000 0.166 91 G C 0.725 175.281 174.900 -0.574 0.000 1.134 91 G CA -0.411 44.216 45.100 -0.789 0.000 0.941 91 G HN 0.498 nan 8.290 nan 0.000 0.639 92 N N 0.119 118.404 118.700 -0.691 0.000 2.018 92 N HA -0.168 4.572 4.740 0.000 0.000 0.196 92 N C 2.152 177.582 175.510 -0.135 0.000 1.043 92 N CA 1.759 54.620 53.050 -0.315 0.000 0.856 92 N CB -0.294 38.029 38.487 -0.275 0.000 1.042 92 N HN 0.524 nan 8.380 nan 0.000 0.423 93 Q N 0.617 120.323 119.800 -0.158 0.000 2.061 93 Q HA -0.074 4.266 4.340 0.000 0.000 0.204 93 Q C 2.081 178.052 176.000 -0.050 0.000 0.984 93 Q CA 1.502 57.253 55.803 -0.087 0.000 0.846 93 Q CB 0.067 28.731 28.738 -0.123 0.000 0.902 93 Q HN 0.286 nan 8.270 nan 0.000 0.421 94 S N 0.481 116.101 115.700 -0.134 0.000 2.370 94 S HA -0.208 4.262 4.470 0.000 0.000 0.226 94 S C 2.060 176.793 174.600 0.221 0.000 1.033 94 S CA 1.463 59.607 58.200 -0.093 0.000 1.011 94 S CB -0.423 62.537 63.200 -0.400 0.000 0.852 94 S HN 0.617 nan 8.310 nan 0.000 0.457 95 S N 1.735 117.571 115.700 0.226 0.000 2.382 95 S HA -0.014 4.457 4.470 0.000 0.000 0.228 95 S C 1.803 176.516 174.600 0.189 0.000 1.027 95 S CA 0.914 59.304 58.200 0.316 0.000 0.991 95 S CB -0.717 62.666 63.200 0.305 0.000 0.823 95 S HN 0.488 nan 8.310 nan 0.000 0.469 96 I N 1.338 121.991 120.570 0.138 0.000 2.252 96 I HA -0.163 4.007 4.170 0.000 0.000 0.245 96 I C 2.783 178.977 176.117 0.128 0.000 1.102 96 I CA 1.840 63.204 61.300 0.107 0.000 1.385 96 I CB -0.506 37.545 38.000 0.085 0.000 1.064 96 I HN 0.417 nan 8.210 nan 0.000 0.414 97 H N 0.163 119.281 119.070 0.080 0.000 2.353 97 H HA -0.116 4.441 4.556 0.002 0.000 0.300 97 H C 0.482 175.864 175.328 0.091 0.000 1.090 97 H CA 1.500 57.603 56.048 0.091 0.000 1.327 97 H CB 0.251 30.066 29.762 0.087 0.000 1.383 97 H HN 0.112 nan 8.280 nan 0.000 0.508 98 D N -1.632 118.862 120.400 0.157 0.000 2.364 98 D HA 0.148 4.788 4.640 0.000 0.000 0.251 98 D C -2.209 174.115 176.300 0.040 0.000 1.282 98 D CA -1.939 52.101 54.000 0.066 0.000 0.927 98 D CB 1.123 42.007 40.800 0.139 0.000 1.267 98 D HN 0.086 nan 8.370 nan 0.000 0.531 99 P HA -0.015 nan 4.420 nan 0.000 0.222 99 P C 1.647 178.943 177.300 -0.008 0.000 1.147 99 P CA 0.640 63.751 63.100 0.017 0.000 0.790 99 P CB 0.481 32.191 31.700 0.017 0.000 0.780 100 L N -1.383 119.822 121.223 -0.031 0.000 2.131 100 L HA -0.030 4.310 4.340 0.000 0.000 0.206 100 L C 2.438 179.263 176.870 -0.074 0.000 1.087 100 L CA 1.245 56.069 54.840 -0.027 0.000 0.767 100 L CB -1.169 40.872 42.059 -0.030 0.000 0.917 100 L HN -0.049 nan 8.230 nan 0.000 0.441 101 A N 0.356 123.066 122.820 -0.182 0.000 1.902 101 A HA -0.295 4.025 4.320 0.000 0.000 0.217 101 A C 1.925 179.029 177.584 -0.800 0.000 1.181 101 A CA 2.172 53.955 52.037 -0.422 0.000 0.623 101 A CB -0.653 18.098 19.000 -0.415 0.000 0.818 101 A HN 0.459 nan 8.150 nan 0.000 0.443 102 D N -1.482 118.493 120.400 -0.708 0.000 2.092 102 D HA -0.253 4.387 4.640 0.000 0.000 0.193 102 D C 1.926 178.144 176.300 -0.137 0.000 0.994 102 D CA 1.636 55.385 54.000 -0.419 0.000 0.828 102 D CB -0.314 40.484 40.800 -0.003 0.000 0.963 102 D HN 0.603 nan 8.370 nan 0.000 0.450 103 H N 0.097 119.095 119.070 -0.120 0.000 2.319 103 H HA -0.160 4.397 4.556 0.001 0.000 0.299 103 H C 1.964 177.275 175.328 -0.028 0.000 1.092 103 H CA 1.984 58.015 56.048 -0.029 0.000 1.302 103 H CB -0.127 29.633 29.762 -0.004 0.000 1.373 103 H HN 0.206 nan 8.280 nan 0.000 0.497 104 E N 0.662 120.838 120.200 -0.039 0.000 2.118 104 E HA -0.139 4.211 4.350 0.000 0.000 0.195 104 E C 1.300 177.847 176.600 -0.088 0.000 0.992 104 E CA 1.649 58.010 56.400 -0.065 0.000 0.804 104 E CB -0.099 29.592 29.700 -0.016 0.000 0.741 104 E HN 0.486 nan 8.360 nan 0.000 0.458 105 N N -0.562 118.092 118.700 -0.075 0.000 2.187 105 N HA 0.058 4.798 4.740 0.000 0.000 0.212 105 N C 0.381 175.939 175.510 0.080 0.000 1.152 105 N CA 0.115 53.186 53.050 0.035 0.000 0.872 105 N CB 0.662 39.230 38.487 0.135 0.000 1.025 105 N HN 0.101 nan 8.380 nan 0.000 0.514 106 N N -0.781 117.926 118.700 0.011 0.000 2.160 106 N HA 0.112 4.852 4.740 0.000 0.000 0.242 106 N C 1.034 176.546 175.510 0.003 0.000 1.204 106 N CA 0.672 53.740 53.050 0.030 0.000 0.813 106 N CB 0.515 39.026 38.487 0.039 0.000 1.384 106 N HN -0.142 nan 8.380 nan 0.000 0.476 107 T N 0.585 115.095 114.554 -0.074 0.000 3.087 107 T HA 0.147 4.497 4.350 0.000 0.000 0.237 107 T C 1.576 176.238 174.700 -0.063 0.000 0.990 107 T CA 0.197 62.298 62.100 0.002 0.000 1.160 107 T CB 0.150 69.035 68.868 0.028 0.000 0.923 107 T HN -0.001 nan 8.240 nan 0.000 0.442 108 L N 2.335 123.358 121.223 -0.334 0.000 2.131 108 L HA -0.076 4.264 4.340 0.000 0.000 0.210 108 L C 2.589 179.345 176.870 -0.190 0.000 1.092 108 L CA 1.938 56.620 54.840 -0.263 0.000 0.759 108 L CB -1.163 40.724 42.059 -0.287 0.000 0.903 108 L HN 0.460 nan 8.230 nan 0.000 0.435 109 T N -4.506 109.967 114.554 -0.135 0.000 2.607 109 T HA -0.258 4.092 4.350 0.000 0.000 0.267 109 T C 1.806 176.330 174.700 -0.293 0.000 1.049 109 T CA 2.167 64.192 62.100 -0.126 0.000 1.162 109 T CB -1.349 67.546 68.868 0.044 0.000 0.863 109 T HN 0.360 nan 8.240 nan 0.000 0.424 110 T N 2.414 116.836 114.554 -0.221 0.000 2.684 110 T HA -0.013 4.337 4.350 0.000 0.000 0.267 110 T C 1.875 176.090 174.700 -0.809 0.000 1.036 110 T CA 1.370 63.139 62.100 -0.552 0.000 1.148 110 T CB -0.617 68.099 68.868 -0.254 0.000 0.863 110 T HN 0.229 nan 8.240 nan 0.000 0.436 111 L N 1.226 122.071 121.223 -0.629 0.000 1.994 111 L HA -0.026 4.314 4.340 0.000 0.000 0.208 111 L C 2.222 178.795 176.870 -0.495 0.000 1.071 111 L CA 1.841 56.222 54.840 -0.765 0.000 0.745 111 L CB -0.506 41.117 42.059 -0.728 0.000 0.892 111 L HN 0.094 nan 8.230 nan 0.000 0.431 112 K N -0.869 119.318 120.400 -0.354 0.000 2.097 112 K HA -0.166 4.154 4.320 0.000 0.000 0.205 112 K C 2.025 178.457 176.600 -0.279 0.000 1.050 112 K CA 1.428 57.562 56.287 -0.255 0.000 0.938 112 K CB -0.467 31.925 32.500 -0.179 0.000 0.718 112 K HN 0.256 nan 8.250 nan 0.000 0.442 113 L N 0.563 121.570 121.223 -0.360 0.000 1.989 113 L HA -0.209 4.131 4.340 0.000 0.000 0.211 113 L C 2.078 178.796 176.870 -0.253 0.000 1.071 113 L CA 1.806 56.447 54.840 -0.331 0.000 0.749 113 L CB -0.635 41.144 42.059 -0.467 0.000 0.890 113 L HN 0.118 nan 8.230 nan 0.000 0.431 114 Y N 0.063 120.020 120.300 -0.571 0.000 2.224 114 Y HA -0.209 4.341 4.550 0.001 0.000 0.289 114 Y C 2.736 178.175 175.900 -0.769 0.000 1.146 114 Y CA 1.357 58.975 58.100 -0.802 0.000 1.182 114 Y CB -0.981 36.684 38.460 -1.325 0.000 0.983 114 Y HN 0.414 nan 8.280 nan 0.000 0.524 115 E N 0.477 120.436 120.200 -0.401 0.000 2.106 115 E HA -0.184 4.166 4.350 0.000 0.000 0.192 115 E C 2.329 178.846 176.600 -0.138 0.000 0.984 115 E CA 1.056 57.353 56.400 -0.172 0.000 0.806 115 E CB -0.009 29.646 29.700 -0.074 0.000 0.750 115 E HN 0.084 nan 8.360 nan 0.000 0.458 116 R N 0.113 120.504 120.500 -0.182 0.000 2.062 116 R HA 0.078 4.418 4.340 0.000 0.000 0.229 116 R C 2.166 178.197 176.300 -0.448 0.000 1.128 116 R CA 1.374 57.356 56.100 -0.195 0.000 0.960 116 R CB -0.662 29.500 30.300 -0.230 0.000 0.855 116 R HN 0.305 nan 8.270 nan 0.000 0.432 117 L N 1.509 122.413 121.223 -0.532 0.000 2.362 117 L HA -0.094 4.246 4.340 0.000 0.000 0.219 117 L C 2.128 178.740 176.870 -0.429 0.000 1.134 117 L CA 1.408 55.853 54.840 -0.659 0.000 0.807 117 L CB -0.540 41.307 42.059 -0.354 0.000 0.927 117 L HN 0.323 nan 8.230 nan 0.000 0.447 118 K N -0.718 119.441 120.400 -0.403 0.000 2.280 118 K HA -0.180 4.140 4.320 0.000 0.000 0.202 118 K C 1.485 177.877 176.600 -0.347 0.000 1.047 118 K CA 1.236 57.302 56.287 -0.368 0.000 0.942 118 K CB -0.266 31.949 32.500 -0.474 0.000 0.739 118 K HN 0.438 nan 8.250 nan 0.000 0.457 119 H N -0.470 118.536 119.070 -0.106 0.000 2.551 119 H HA 0.091 4.647 4.556 -0.000 0.000 0.266 119 H C -0.204 175.303 175.328 0.299 0.000 0.964 119 H CA 0.125 56.213 56.048 0.067 0.000 1.180 119 H CB 0.095 29.906 29.762 0.083 0.000 1.408 119 H HN 0.079 nan 8.280 nan 0.000 0.563 120 F N 1.640 121.640 119.950 0.084 0.000 2.404 120 F HA 0.243 4.770 4.527 0.000 0.000 0.358 120 F C 1.357 177.171 175.800 0.023 0.000 1.120 120 F CA -0.881 57.158 58.000 0.065 0.000 1.144 120 F CB 1.127 40.172 39.000 0.075 0.000 1.133 120 F HN -0.130 nan 8.300 nan 0.000 0.495 121 K N 2.114 122.614 120.400 0.167 0.000 2.367 121 K HA 0.085 4.405 4.320 0.000 0.000 0.194 121 K C 1.855 178.470 176.600 0.024 0.000 1.027 121 K CA 0.010 56.343 56.287 0.075 0.000 1.075 121 K CB 0.469 32.999 32.500 0.051 0.000 0.845 121 K HN 0.465 nan 8.250 nan 0.000 0.529 122 R N 1.135 121.640 120.500 0.008 0.000 2.236 122 R HA 0.076 4.416 4.340 0.000 0.000 0.208 122 R C 0.200 176.468 176.300 -0.053 0.000 1.036 122 R CA 0.142 56.219 56.100 -0.038 0.000 1.001 122 R CB 0.028 30.282 30.300 -0.076 0.000 0.896 122 R HN 0.048 nan 8.270 nan 0.000 0.464 123 L N 2.032 123.254 121.223 -0.001 0.000 2.534 123 L HA -0.018 4.322 4.340 0.000 0.000 0.271 123 L C 0.966 177.751 176.870 -0.142 0.000 1.178 123 L CA -0.077 54.727 54.840 -0.060 0.000 0.907 123 L CB 0.717 42.790 42.059 0.023 0.000 1.164 123 L HN -0.017 nan 8.230 nan 0.000 0.482 124 K N 1.806 122.012 120.400 -0.323 0.000 2.128 124 K HA 0.109 4.429 4.320 0.000 0.000 0.202 124 K C -0.021 176.492 176.600 -0.144 0.000 1.050 124 K CA 0.964 57.084 56.287 -0.279 0.000 0.966 124 K CB 0.158 32.389 32.500 -0.449 0.000 0.759 124 K HN 0.252 nan 8.250 nan 0.000 0.454 125 K N -0.971 119.331 120.400 -0.164 0.000 2.562 125 K HA 0.434 4.754 4.320 0.000 0.000 0.267 125 K C -1.900 174.676 176.600 -0.040 0.000 0.938 125 K CA -0.486 55.804 56.287 0.005 0.000 0.840 125 K CB 2.309 34.911 32.500 0.169 0.000 1.390 125 K HN -0.260 nan 8.250 nan 0.000 0.428 126 V N 3.207 123.086 119.914 -0.059 0.000 2.409 126 V HA 0.479 4.599 4.120 0.000 0.000 0.290 126 V C -0.910 175.176 176.094 -0.014 0.000 1.017 126 V CA -0.913 61.345 62.300 -0.070 0.000 0.841 126 V CB 1.701 33.465 31.823 -0.099 0.000 1.003 126 V HN 0.485 nan 8.190 nan 0.000 0.426 127 V N 5.483 125.363 119.914 -0.056 0.000 2.398 127 V HA 0.406 4.526 4.120 0.000 0.000 0.286 127 V C -0.834 175.417 176.094 0.262 0.000 1.026 127 V CA -0.736 61.601 62.300 0.063 0.000 0.868 127 V CB 1.574 33.379 31.823 -0.030 0.000 0.982 127 V HN 0.768 nan 8.190 nan 0.000 0.443 128 Y N 4.558 124.957 120.300 0.164 0.000 2.331 128 Y HA 0.519 5.069 4.550 -0.000 0.000 0.338 128 Y C 0.606 176.562 175.900 0.093 0.000 0.976 128 Y CA -1.188 57.013 58.100 0.167 0.000 1.137 128 Y CB 1.645 40.248 38.460 0.238 0.000 1.172 128 Y HN 0.676 nan 8.280 nan 0.000 0.478 129 S N 5.450 120.880 115.700 -0.452 0.000 2.405 129 S HA 0.743 5.213 4.470 0.000 0.000 0.291 129 S C 0.191 174.120 174.600 -1.119 0.000 1.137 129 S CA -0.451 57.443 58.200 -0.510 0.000 1.061 129 S CB 0.351 63.444 63.200 -0.179 0.000 1.001 129 S HN 0.898 nan 8.310 nan 0.000 0.507 130 A N 3.459 125.739 122.820 -0.901 0.000 2.274 130 A HA 0.929 5.249 4.320 0.000 0.000 0.297 130 A C 0.535 177.764 177.584 -0.592 0.000 1.191 130 A CA -0.499 51.113 52.037 -0.707 0.000 0.889 130 A CB 0.157 18.996 19.000 -0.268 0.000 1.294 130 A HN 1.300 nan 8.150 nan 0.000 0.506 131 A N -1.201 121.398 122.820 -0.369 0.000 2.248 131 A HA 0.718 5.038 4.320 0.000 0.000 0.316 131 A C 0.659 178.118 177.584 -0.209 0.000 1.101 131 A CA -0.014 51.844 52.037 -0.298 0.000 0.875 131 A CB 0.113 19.019 19.000 -0.158 0.000 1.207 131 A HN 1.658 nan 8.150 nan 0.000 0.504 148 E N 0.549 120.735 120.200 -0.022 0.000 2.376 148 E HA 0.486 4.836 4.350 0.000 0.000 0.266 148 E C 0.117 176.688 176.600 -0.049 0.000 1.009 148 E CA 0.651 57.025 56.400 -0.043 0.000 0.902 148 E CB 1.491 31.140 29.700 -0.084 0.000 0.972 148 E HN 0.549 nan 8.360 nan 0.000 0.439 149 T N 1.503 116.030 114.554 -0.045 0.000 2.906 149 T HA 0.323 4.673 4.350 0.000 0.000 0.295 149 T C -0.821 173.844 174.700 -0.059 0.000 1.075 149 T CA -0.830 61.242 62.100 -0.045 0.000 1.005 149 T CB 0.902 69.752 68.868 -0.030 0.000 1.136 149 T HN 0.227 nan 8.240 nan 0.000 0.498 150 D N 2.372 122.733 120.400 -0.065 0.000 2.670 150 D HA 0.307 4.948 4.640 0.000 0.000 0.255 150 D C -0.272 175.971 176.300 -0.095 0.000 1.286 150 D CA -0.046 53.898 54.000 -0.093 0.000 0.830 150 D CB 0.147 40.887 40.800 -0.101 0.000 1.065 150 D HN 0.365 nan 8.370 nan 0.000 0.486 151 I N 1.671 122.206 120.570 -0.059 0.000 2.412 151 I HA 0.351 4.521 4.170 0.000 0.000 0.296 151 I C 0.435 176.541 176.117 -0.019 0.000 0.987 151 I CA -1.147 60.133 61.300 -0.033 0.000 1.180 151 I CB 1.466 39.461 38.000 -0.009 0.000 1.340 151 I HN -0.251 nan 8.210 nan 0.000 0.455 152 V N 2.218 122.137 119.914 0.008 0.000 3.040 152 V HA 0.731 4.851 4.120 0.000 0.000 0.312 152 V C -0.263 175.875 176.094 0.074 0.000 1.115 152 V CA -0.693 61.629 62.300 0.037 0.000 0.998 152 V CB 1.876 33.729 31.823 0.050 0.000 1.042 152 V HN 0.762 nan 8.190 nan 0.000 0.433 153 S N 1.418 117.164 115.700 0.077 0.000 2.578 153 S HA 0.567 5.037 4.470 0.000 0.000 0.283 153 S C 0.739 175.387 174.600 0.080 0.000 1.195 153 S CA -0.793 57.467 58.200 0.100 0.000 1.050 153 S CB 1.138 64.410 63.200 0.120 0.000 1.012 153 S HN 0.794 nan 8.310 nan 0.000 0.511 154 L N 3.561 124.808 121.223 0.039 0.000 2.362 154 L HA -0.009 4.331 4.340 0.000 0.000 0.219 154 L C 1.607 178.336 176.870 -0.235 0.000 1.134 154 L CA 0.782 55.562 54.840 -0.099 0.000 0.807 154 L CB -0.409 41.536 42.059 -0.190 0.000 0.927 154 L HN 0.767 nan 8.230 nan 0.000 0.447 155 H N -1.228 117.864 119.070 0.038 0.000 2.592 155 H HA 0.116 4.671 4.556 -0.000 0.000 0.265 155 H C 1.139 176.480 175.328 0.022 0.000 0.955 155 H CA 0.155 56.219 56.048 0.027 0.000 1.175 155 H CB 0.312 30.088 29.762 0.023 0.000 1.433 155 H HN 0.299 nan 8.280 nan 0.000 0.537 156 N N 1.281 120.041 118.700 0.099 0.000 2.571 156 N HA -0.054 4.686 4.740 0.000 0.000 0.189 156 N C -0.148 175.383 175.510 0.035 0.000 1.154 156 N CA 0.295 53.384 53.050 0.066 0.000 0.907 156 N CB 0.030 38.549 38.487 0.053 0.000 0.977 156 N HN 0.349 nan 8.380 nan 0.000 0.449 157 N N 1.129 119.842 118.700 0.020 0.000 2.501 157 N HA 0.097 4.837 4.740 0.000 0.000 0.245 157 N C -0.522 174.991 175.510 0.005 0.000 0.974 157 N CA -0.231 52.818 53.050 -0.003 0.000 0.941 157 N CB 1.390 39.855 38.487 -0.037 0.000 1.122 157 N HN -0.007 nan 8.380 nan 0.000 0.507 158 D N 0.323 120.731 120.400 0.014 0.000 2.340 158 D HA -0.011 4.629 4.640 0.000 0.000 0.220 158 D C 0.540 176.852 176.300 0.020 0.000 1.039 158 D CA 0.741 54.753 54.000 0.019 0.000 0.866 158 D CB 0.413 41.224 40.800 0.017 0.000 0.913 158 D HN 0.505 nan 8.370 nan 0.000 0.523 159 S N -1.590 114.123 115.700 0.021 0.000 2.565 159 S HA 0.383 4.853 4.470 0.000 0.000 0.269 159 S C -2.626 171.987 174.600 0.021 0.000 1.153 159 S CA -1.106 57.117 58.200 0.037 0.000 0.835 159 S CB 2.458 65.697 63.200 0.064 0.000 1.122 159 S HN -0.369 nan 8.310 nan 0.000 0.462 160 P HA -0.093 nan 4.420 nan 0.000 0.216 160 P C 1.196 178.492 177.300 -0.006 0.000 1.150 160 P CA 1.059 64.160 63.100 0.002 0.000 0.837 160 P CB -0.215 31.514 31.700 0.050 0.000 0.786 161 Y N 0.416 120.689 120.300 -0.045 0.000 2.128 161 Y HA -0.256 4.293 4.550 -0.001 0.000 0.284 161 Y C 2.681 178.509 175.900 -0.120 0.000 1.154 161 Y CA 2.220 60.287 58.100 -0.054 0.000 1.149 161 Y CB -1.003 37.428 38.460 -0.049 0.000 0.976 161 Y HN -0.099 nan 8.280 nan 0.000 0.505 162 S N -0.048 115.679 115.700 0.046 0.000 2.370 162 S HA -0.254 4.216 4.470 0.000 0.000 0.226 162 S C 2.023 176.465 174.600 -0.263 0.000 1.033 162 S CA 1.827 59.984 58.200 -0.073 0.000 1.011 162 S CB -0.410 62.795 63.200 0.008 0.000 0.852 162 S HN 0.617 nan 8.310 nan 0.000 0.457 163 M N 0.650 120.042 119.600 -0.348 0.000 2.067 163 M HA -0.077 4.403 4.480 0.000 0.000 0.260 163 M C 2.510 178.159 176.300 -1.086 0.000 1.069 163 M CA 1.649 56.501 55.300 -0.748 0.000 1.117 163 M CB -0.711 31.435 32.600 -0.756 0.000 1.334 163 M HN 0.280 nan 8.290 nan 0.000 0.407 164 S N 0.340 115.621 115.700 -0.699 0.000 2.374 164 S HA -0.133 4.337 4.470 0.000 0.000 0.227 164 S C 1.872 176.304 174.600 -0.280 0.000 1.037 164 S CA 1.163 59.102 58.200 -0.435 0.000 1.024 164 S CB -0.242 62.822 63.200 -0.227 0.000 0.861 164 S HN 0.293 nan 8.310 nan 0.000 0.456 165 K N 1.235 121.419 120.400 -0.360 0.000 2.057 165 K HA 0.071 4.391 4.320 0.000 0.000 0.207 165 K C 1.950 178.550 176.600 -0.001 0.000 1.049 165 K CA 1.026 57.193 56.287 -0.200 0.000 0.931 165 K CB -0.785 31.484 32.500 -0.386 0.000 0.714 165 K HN 0.409 nan 8.250 nan 0.000 0.440 166 I N 0.349 120.872 120.570 -0.078 0.000 2.226 166 I HA -0.253 3.917 4.170 0.000 0.000 0.245 166 I C 2.017 178.327 176.117 0.323 0.000 1.100 166 I CA 0.921 62.277 61.300 0.094 0.000 1.374 166 I CB -0.294 37.762 38.000 0.093 0.000 1.057 166 I HN -0.063 nan 8.210 nan 0.000 0.413 167 F N 1.131 121.095 119.950 0.024 0.000 2.126 167 F HA -0.158 4.369 4.527 -0.001 0.000 0.299 167 F C 2.589 178.186 175.800 -0.339 0.000 1.096 167 F CA 1.201 59.087 58.000 -0.190 0.000 1.255 167 F CB -1.952 36.833 39.000 -0.358 0.000 0.997 167 F HN 0.072 nan 8.300 nan 0.000 0.479 168 G N -0.522 108.275 108.800 -0.006 0.000 2.432 168 G HA2 -0.213 3.747 3.960 0.000 0.000 0.219 168 G HA3 -0.213 3.747 3.960 0.000 0.000 0.219 168 G C 1.631 176.386 174.900 -0.242 0.000 1.135 168 G CA 0.631 45.574 45.100 -0.262 0.000 0.767 168 G HN 0.366 nan 8.290 nan 0.000 0.550 169 E N -0.247 120.000 120.200 0.080 0.000 2.072 169 E HA -0.071 4.279 4.350 0.000 0.000 0.191 169 E C 2.162 178.813 176.600 0.085 0.000 0.985 169 E CA 0.523 56.992 56.400 0.115 0.000 0.801 169 E CB -0.220 29.528 29.700 0.080 0.000 0.750 169 E HN 0.489 nan 8.360 nan 0.000 0.452 170 F N 0.267 120.227 119.950 0.017 0.000 2.095 170 F HA -0.257 4.271 4.527 0.001 0.000 0.298 170 F C 2.247 178.151 175.800 0.173 0.000 1.104 170 F CA 1.369 59.382 58.000 0.021 0.000 1.232 170 F CB -0.521 38.402 39.000 -0.128 0.000 0.987 170 F HN 0.068 nan 8.300 nan 0.000 0.475 171 Y N -0.286 120.240 120.300 0.377 0.000 2.224 171 Y HA -0.206 4.344 4.550 -0.000 0.000 0.289 171 Y C 2.695 178.948 175.900 0.589 0.000 1.146 171 Y CA 1.016 59.392 58.100 0.460 0.000 1.182 171 Y CB -1.546 37.080 38.460 0.277 0.000 0.983 171 Y HN -0.049 nan 8.280 nan 0.000 0.524 172 S N -0.481 115.563 115.700 0.573 0.000 2.368 172 S HA -0.148 4.322 4.470 0.000 0.000 0.225 172 S C 2.317 177.087 174.600 0.283 0.000 1.030 172 S CA 1.372 59.817 58.200 0.409 0.000 0.999 172 S CB -0.671 62.691 63.200 0.270 0.000 0.844 172 S HN 0.235 nan 8.310 nan 0.000 0.459 173 V N 0.596 120.663 119.914 0.255 0.000 2.358 173 V HA -0.171 3.949 4.120 0.000 0.000 0.246 173 V C 1.947 178.182 176.094 0.234 0.000 1.047 173 V CA 1.814 64.233 62.300 0.199 0.000 1.035 173 V CB -0.758 31.134 31.823 0.115 0.000 0.658 173 V HN 0.551 nan 8.190 nan 0.000 0.452 174 Y N 0.099 120.521 120.300 0.203 0.000 2.114 174 Y HA -0.294 4.256 4.550 0.001 0.000 0.284 174 Y C 2.388 178.299 175.900 0.018 0.000 1.143 174 Y CA 1.792 59.954 58.100 0.103 0.000 1.135 174 Y CB -0.579 37.956 38.460 0.126 0.000 0.980 174 Y HN 0.285 nan 8.280 nan 0.000 0.499 175 Y N -0.651 119.683 120.300 0.058 0.000 2.333 175 Y HA -0.252 4.298 4.550 -0.000 0.000 0.290 175 Y C 2.931 178.753 175.900 -0.130 0.000 1.144 175 Y CA 1.927 59.988 58.100 -0.065 0.000 1.228 175 Y CB -0.668 37.784 38.460 -0.013 0.000 0.985 175 Y HN 0.389 nan 8.280 nan 0.000 0.542 176 H N -0.089 118.962 119.070 -0.031 0.000 2.326 176 H HA -0.157 4.399 4.556 -0.000 0.000 0.301 176 H C 2.467 177.713 175.328 -0.137 0.000 1.081 176 H CA 1.872 57.877 56.048 -0.072 0.000 1.334 176 H CB 0.157 29.896 29.762 -0.038 0.000 1.385 176 H HN 0.200 nan 8.280 nan 0.000 0.504 177 K N 0.373 120.585 120.400 -0.312 0.000 2.057 177 K HA -0.134 4.186 4.320 0.000 0.000 0.206 177 K C 2.223 178.543 176.600 -0.467 0.000 1.050 177 K CA 1.838 57.901 56.287 -0.375 0.000 0.935 177 K CB -0.261 32.121 32.500 -0.198 0.000 0.715 177 K HN 0.447 nan 8.250 nan 0.000 0.439 178 Q N -0.988 118.418 119.800 -0.657 0.000 2.204 178 Q HA 0.062 4.402 4.340 0.000 0.000 0.198 178 Q C 1.295 176.834 176.000 -0.768 0.000 0.946 178 Q CA 1.668 56.975 55.803 -0.826 0.000 0.859 178 Q CB 0.208 28.125 28.738 -1.368 0.000 0.946 178 Q HN 0.724 nan 8.270 nan 0.000 0.474 179 H N -1.009 117.837 119.070 -0.373 0.000 3.078 179 H HA 0.236 4.792 4.556 -0.000 0.000 0.263 179 H C -0.244 174.977 175.328 -0.179 0.000 1.177 179 H CA 0.384 56.292 56.048 -0.234 0.000 1.128 179 H CB 0.945 30.601 29.762 -0.177 0.000 1.623 179 H HN 0.165 nan 8.280 nan 0.000 0.592 180 Q N -0.031 119.671 119.800 -0.163 0.000 2.480 180 Q HA -0.195 4.146 4.340 0.000 0.000 0.265 180 Q C -0.069 175.925 176.000 -0.010 0.000 1.072 180 Q CA 0.206 55.921 55.803 -0.146 0.000 1.018 180 Q CB -2.135 26.539 28.738 -0.107 0.000 1.433 180 Q HN 0.283 nan 8.270 nan 0.000 0.513 181 L N 2.220 123.451 121.223 0.013 0.000 2.534 181 L HA 0.218 4.558 4.340 0.000 0.000 0.271 181 L C -1.784 175.113 176.870 0.046 0.000 1.178 181 L CA -1.128 53.705 54.840 -0.012 0.000 0.907 181 L CB 0.547 42.549 42.059 -0.094 0.000 1.164 181 L HN -0.045 nan 8.230 nan 0.000 0.482 182 P HA 0.112 nan 4.420 nan 0.000 0.225 182 P C -0.668 176.618 177.300 -0.024 0.000 1.813 182 P CA -0.438 62.688 63.100 0.044 0.000 1.013 182 P CB -0.558 31.154 31.700 0.020 0.000 1.961 183 T N -1.157 113.369 114.554 -0.047 0.000 2.910 183 T HA 0.428 4.778 4.350 0.000 0.000 0.293 183 T C 0.060 174.754 174.700 -0.010 0.000 1.015 183 T CA -0.526 61.546 62.100 -0.047 0.000 1.094 183 T CB 1.024 69.857 68.868 -0.058 0.000 0.968 183 T HN -0.014 nan 8.240 nan 0.000 0.521 184 V N 3.254 123.207 119.914 0.066 0.000 2.525 184 V HA 0.452 4.572 4.120 0.000 0.000 0.299 184 V C 0.041 176.249 176.094 0.189 0.000 1.034 184 V CA -1.078 61.296 62.300 0.123 0.000 0.863 184 V CB 1.759 33.665 31.823 0.139 0.000 0.999 184 V HN 0.882 nan 8.190 nan 0.000 0.423 185 R N 2.942 123.559 120.500 0.194 0.000 2.254 185 R HA 0.738 5.078 4.340 0.000 0.000 0.318 185 R C -0.081 176.325 176.300 0.177 0.000 1.031 185 R CA -0.193 56.039 56.100 0.221 0.000 0.905 185 R CB 1.453 31.873 30.300 0.200 0.000 1.050 185 R HN 0.823 nan 8.270 nan 0.000 0.456 186 A N 4.283 127.182 122.820 0.132 0.000 2.267 186 A HA 0.378 4.698 4.320 0.000 0.000 0.315 186 A C -0.321 177.308 177.584 0.075 0.000 1.297 186 A CA -0.788 51.348 52.037 0.165 0.000 0.865 186 A CB 0.537 19.668 19.000 0.218 0.000 1.165 186 A HN 0.701 nan 8.150 nan 0.000 0.513 187 R N 1.739 122.287 120.500 0.081 0.000 2.265 187 R HA 0.629 4.970 4.340 0.000 0.000 0.319 187 R C -0.983 175.378 176.300 0.101 0.000 1.006 187 R CA -0.006 56.066 56.100 -0.046 0.000 0.880 187 R CB 0.811 31.099 30.300 -0.019 0.000 1.077 187 R HN 0.747 nan 8.270 nan 0.000 0.454 188 F N -0.820 119.107 119.950 -0.037 0.000 2.715 188 F HA 0.524 5.052 4.527 0.000 0.000 0.318 188 F C -1.118 174.676 175.800 -0.010 0.000 1.141 188 F CA -1.216 56.774 58.000 -0.016 0.000 0.950 188 F CB 1.419 40.404 39.000 -0.024 0.000 1.374 188 F HN 0.421 nan 8.300 nan 0.000 0.477 189 Q N -0.352 119.598 119.800 0.250 0.000 2.633 189 Q HA 0.366 4.706 4.340 0.000 0.000 0.289 189 Q C -1.345 174.757 176.000 0.170 0.000 0.940 189 Q CA -1.176 54.709 55.803 0.136 0.000 0.785 189 Q CB 1.677 30.429 28.738 0.023 0.000 1.467 189 Q HN 0.786 nan 8.270 nan 0.000 0.401 190 N N -0.630 118.150 118.700 0.133 0.000 2.725 190 N HA -0.129 4.611 4.740 0.000 0.000 0.251 190 N C -0.656 175.090 175.510 0.393 0.000 1.031 190 N CA 0.956 54.104 53.050 0.163 0.000 0.720 190 N CB -1.466 36.925 38.487 -0.160 0.000 0.930 190 N HN 0.476 nan 8.380 nan 0.000 0.543 191 V N 0.967 121.116 119.914 0.391 0.000 2.715 191 V HA 0.375 4.495 4.120 0.000 0.000 0.299 191 V C 0.378 176.831 176.094 0.598 0.000 1.054 191 V CA 0.058 62.593 62.300 0.393 0.000 1.077 191 V CB 0.450 32.401 31.823 0.213 0.000 0.972 191 V HN 0.354 nan 8.190 nan 0.000 0.484 192 Y N 1.135 121.673 120.300 0.396 0.000 2.597 192 Y HA 0.962 5.511 4.550 -0.000 0.000 0.340 192 Y C -0.137 175.961 175.900 0.330 0.000 1.097 192 Y CA -0.557 57.745 58.100 0.338 0.000 1.037 192 Y CB 1.731 40.308 38.460 0.195 0.000 1.305 192 Y HN 1.092 nan 8.280 nan 0.000 0.463 193 G N 0.447 109.314 108.800 0.111 0.000 2.359 193 G HA2 0.333 4.293 3.960 0.000 0.000 0.293 193 G HA3 0.333 4.293 3.960 0.000 0.000 0.293 193 G C -3.516 171.285 174.900 -0.166 0.000 1.300 193 G CA -1.211 43.850 45.100 -0.065 0.000 0.888 193 G HN 0.532 nan 8.290 nan 0.000 0.541 194 P HA 0.356 nan 4.420 nan 0.000 0.265 194 P C 1.066 177.725 177.300 -1.068 0.000 1.187 194 P CA 2.253 64.773 63.100 -0.968 0.000 0.766 194 P CB 0.835 32.134 31.700 -0.669 0.000 0.820 195 G N 1.413 109.062 108.800 -1.919 0.000 2.194 195 G HA2 -0.239 3.721 3.960 0.000 0.000 0.236 195 G HA3 -0.239 3.721 3.960 0.000 0.000 0.236 195 G C 0.143 174.827 174.900 -0.360 0.000 0.987 195 G CA -0.163 44.477 45.100 -0.766 0.000 0.635 195 G HN 0.629 nan 8.290 nan 0.000 0.520 196 E N 0.888 120.674 120.200 -0.689 0.000 2.052 196 E HA 0.517 4.867 4.350 0.000 0.000 0.283 196 E C 0.064 176.552 176.600 -0.186 0.000 1.071 196 E CA -0.630 55.344 56.400 -0.709 0.000 0.851 196 E CB 0.059 28.838 29.700 -1.536 0.000 1.066 196 E HN 0.381 nan 8.360 nan 0.000 0.396 197 I N 6.270 126.813 120.570 -0.045 0.000 2.307 197 I HA 0.152 4.322 4.170 0.000 0.000 0.289 197 I C 0.197 176.263 176.117 -0.085 0.000 1.021 197 I CA -0.693 60.647 61.300 0.066 0.000 1.224 197 I CB 0.927 38.990 38.000 0.105 0.000 1.376 197 I HN 0.450 nan 8.210 nan 0.000 0.470 198 L N 6.597 127.749 121.223 -0.119 0.000 2.578 198 L HA 0.060 4.400 4.340 0.000 0.000 0.279 198 L C 1.437 178.163 176.870 -0.240 0.000 1.227 198 L CA 0.683 55.374 54.840 -0.249 0.000 0.900 198 L CB -0.049 41.777 42.059 -0.389 0.000 1.144 198 L HN 1.031 nan 8.230 nan 0.000 0.496 199 G N 2.154 110.808 108.800 -0.244 0.000 2.179 199 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 199 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 199 G C 0.471 175.400 174.900 0.048 0.000 0.977 199 G CA -0.008 45.047 45.100 -0.076 0.000 0.641 199 G HN 1.023 nan 8.290 nan 0.000 0.533 200 A N 0.064 122.845 122.820 -0.065 0.000 2.540 200 A HA 0.673 4.993 4.320 0.000 0.000 0.239 200 A C 1.846 179.431 177.584 0.001 0.000 1.061 200 A CA 2.082 54.102 52.037 -0.028 0.000 0.758 200 A CB -0.062 18.896 19.000 -0.069 0.000 0.991 200 A HN 2.587 nan 8.150 nan 0.000 0.502 201 G N 2.318 111.156 108.800 0.062 0.000 2.568 201 G HA2 -0.155 3.805 3.960 0.000 0.000 0.222 201 G HA3 -0.155 3.805 3.960 0.000 0.000 0.222 201 G C -0.085 174.919 174.900 0.174 0.000 1.321 201 G CA 0.019 45.167 45.100 0.080 0.000 0.893 201 G HN 1.046 nan 8.290 nan 0.000 0.569 202 R N -0.794 119.796 120.500 0.150 0.000 2.543 202 R HA 0.340 4.680 4.340 0.000 0.000 0.268 202 R C 0.409 176.840 176.300 0.219 0.000 1.067 202 R CA -0.402 55.837 56.100 0.232 0.000 1.142 202 R CB 0.881 31.289 30.300 0.179 0.000 1.110 202 R HN 0.625 nan 8.270 nan 0.000 0.549 203 W N 2.947 124.311 121.300 0.107 0.000 2.381 203 W HA 0.026 4.685 4.660 -0.002 0.000 0.321 203 W C -0.451 176.040 176.519 -0.046 0.000 1.407 203 W CA 0.063 57.373 57.345 -0.058 0.000 1.274 203 W CB 0.480 29.976 29.460 0.059 0.000 1.310 203 W HN 0.556 nan 8.180 nan 0.000 0.551 204 R N 3.889 123.966 120.500 -0.704 0.000 2.586 204 R HA 0.211 4.551 4.340 0.000 0.000 0.336 204 R C 1.203 177.071 176.300 -0.719 0.000 1.060 204 R CA 0.468 56.269 56.100 -0.497 0.000 1.079 204 R CB 0.330 30.353 30.300 -0.462 0.000 1.317 204 R HN 0.857 nan 8.270 nan 0.000 0.568 205 G N 0.679 108.626 108.800 -1.421 0.000 2.278 205 G HA2 -0.284 3.676 3.960 0.000 0.000 0.210 205 G HA3 -0.284 3.676 3.960 0.000 0.000 0.210 205 G C 0.311 174.585 174.900 -1.044 0.000 1.000 205 G CA 0.137 44.559 45.100 -1.130 0.000 0.635 205 G HN 0.435 nan 8.290 nan 0.000 0.495 206 T N -2.647 111.127 114.554 -1.299 0.000 2.883 206 T HA 0.703 5.053 4.350 0.000 0.000 0.296 206 T C -2.287 171.827 174.700 -0.977 0.000 1.117 206 T CA -0.755 60.731 62.100 -1.024 0.000 1.006 206 T CB 2.713 71.208 68.868 -0.621 0.000 1.191 206 T HN -0.120 nan 8.240 nan 0.000 0.508 207 P HA 0.070 nan 4.420 nan 0.000 0.223 207 P C 1.434 178.649 177.300 -0.142 0.000 1.144 207 P CA 1.015 64.017 63.100 -0.164 0.000 0.783 207 P CB -0.239 31.458 31.700 -0.006 0.000 0.771 208 A N -1.040 121.634 122.820 -0.242 0.000 2.125 208 A HA -0.161 4.159 4.320 0.000 0.000 0.219 208 A C 2.113 179.544 177.584 -0.255 0.000 1.156 208 A CA 1.829 53.767 52.037 -0.166 0.000 0.671 208 A CB -1.703 17.195 19.000 -0.169 0.000 0.794 208 A HN 0.145 nan 8.150 nan 0.000 0.459 209 T N -0.635 113.648 114.554 -0.451 0.000 2.788 209 T HA -0.109 4.241 4.350 0.000 0.000 0.268 209 T C 1.826 176.267 174.700 -0.431 0.000 1.044 209 T CA 1.727 63.521 62.100 -0.509 0.000 1.139 209 T CB -0.222 68.184 68.868 -0.771 0.000 0.867 209 T HN 0.228 nan 8.240 nan 0.000 0.454 210 V N -0.838 118.828 119.914 -0.413 0.000 2.283 210 V HA 0.027 4.147 4.120 0.000 0.000 0.239 210 V C 0.674 176.407 176.094 -0.602 0.000 1.035 210 V CA 0.675 62.631 62.300 -0.573 0.000 1.018 210 V CB -0.402 30.956 31.823 -0.775 0.000 0.658 210 V HN 0.553 nan 8.190 nan 0.000 0.459 211 W N 1.210 122.441 121.300 -0.114 0.000 1.864 211 W HA 0.423 5.082 4.660 -0.001 0.000 0.425 211 W C 1.526 177.986 176.519 -0.099 0.000 0.791 211 W CA -0.574 56.716 57.345 -0.092 0.000 1.650 211 W CB -0.290 29.134 29.460 -0.060 0.000 1.791 211 W HN 0.044 nan 8.180 nan 0.000 0.266 212 R N 1.126 121.643 120.500 0.029 0.000 2.075 212 R HA -0.035 4.305 4.340 0.000 0.000 0.232 212 R C 0.484 176.824 176.300 0.066 0.000 1.126 212 R CA 0.937 57.051 56.100 0.024 0.000 0.963 212 R CB -0.050 30.205 30.300 -0.076 0.000 0.858 212 R HN 0.277 nan 8.270 nan 0.000 0.435 213 N N -1.948 116.780 118.700 0.046 0.000 2.823 213 N HA 0.003 4.743 4.740 0.000 0.000 0.251 213 N C 0.006 175.497 175.510 -0.031 0.000 1.392 213 N CA -0.303 52.758 53.050 0.019 0.000 0.864 213 N CB 2.054 40.570 38.487 0.047 0.000 1.481 213 N HN -0.195 nan 8.380 nan 0.000 0.508 214 V N 1.402 121.252 119.914 -0.107 0.000 2.343 214 V HA -0.208 3.912 4.120 0.000 0.000 0.247 214 V C 1.774 177.615 176.094 -0.422 0.000 1.051 214 V CA 2.518 64.589 62.300 -0.382 0.000 1.036 214 V CB -0.394 31.159 31.823 -0.450 0.000 0.654 214 V HN 0.822 nan 8.190 nan 0.000 0.451 215 T N 1.726 116.170 114.554 -0.184 0.000 2.643 215 T HA -0.072 4.278 4.350 0.000 0.000 0.264 215 T C -0.124 174.594 174.700 0.031 0.000 1.045 215 T CA 1.963 63.988 62.100 -0.126 0.000 1.155 215 T CB -1.478 67.312 68.868 -0.130 0.000 0.863 215 T HN 0.584 nan 8.240 nan 0.000 0.420 216 P HA -0.033 nan 4.420 nan 0.000 0.218 216 P C 1.440 178.884 177.300 0.240 0.000 1.149 216 P CA 1.202 64.381 63.100 0.131 0.000 0.817 216 P CB -0.348 31.376 31.700 0.041 0.000 0.785 217 T N -0.137 114.555 114.554 0.230 0.000 2.684 217 T HA -0.122 4.228 4.350 0.000 0.000 0.267 217 T C 1.541 176.521 174.700 0.467 0.000 1.036 217 T CA 1.257 63.600 62.100 0.405 0.000 1.148 217 T CB -0.725 68.306 68.868 0.271 0.000 0.863 217 T HN -0.076 nan 8.240 nan 0.000 0.436 218 F N 0.963 120.990 119.950 0.129 0.000 2.146 218 F HA 0.120 4.647 4.527 0.000 0.000 0.298 218 F C 2.248 178.097 175.800 0.082 0.000 1.096 218 F CA -0.240 57.800 58.000 0.068 0.000 1.275 218 F CB -1.153 37.850 39.000 0.006 0.000 1.008 218 F HN 0.161 nan 8.300 nan 0.000 0.480 219 I N -1.269 119.488 120.570 0.311 0.000 2.127 219 I HA -0.385 3.785 4.170 0.000 0.000 0.241 219 I C 2.465 178.704 176.117 0.203 0.000 1.075 219 I CA 1.636 63.063 61.300 0.212 0.000 1.334 219 I CB -0.697 37.428 38.000 0.208 0.000 1.040 219 I HN 0.065 nan 8.210 nan 0.000 0.405 220 Y N 2.087 122.492 120.300 0.175 0.000 2.081 220 Y HA -0.324 4.227 4.550 0.000 0.000 0.280 220 Y C 2.531 178.521 175.900 0.151 0.000 1.163 220 Y CA 1.816 60.015 58.100 0.164 0.000 1.135 220 Y CB -0.280 38.319 38.460 0.231 0.000 0.970 220 Y HN -0.024 nan 8.280 nan 0.000 0.498 221 K N -0.150 120.370 120.400 0.199 0.000 2.063 221 K HA -0.178 4.142 4.320 0.000 0.000 0.208 221 K C 2.337 178.892 176.600 -0.076 0.000 1.048 221 K CA 1.215 57.526 56.287 0.039 0.000 0.928 221 K CB -0.439 32.132 32.500 0.117 0.000 0.713 221 K HN 0.438 nan 8.250 nan 0.000 0.442 222 A N 1.322 124.119 122.820 -0.038 0.000 1.930 222 A HA -0.108 4.212 4.320 0.000 0.000 0.217 222 A C 2.071 179.605 177.584 -0.084 0.000 1.175 222 A CA 1.159 53.157 52.037 -0.064 0.000 0.627 222 A CB -0.555 18.421 19.000 -0.039 0.000 0.815 222 A HN 0.164 nan 8.150 nan 0.000 0.443 223 L N -0.779 120.382 121.223 -0.102 0.000 2.201 223 L HA -0.109 4.231 4.340 0.000 0.000 0.212 223 L C 1.705 178.468 176.870 -0.177 0.000 1.105 223 L CA 0.908 55.672 54.840 -0.126 0.000 0.775 223 L CB -0.254 41.734 42.059 -0.119 0.000 0.913 223 L HN 0.211 nan 8.230 nan 0.000 0.440 224 K N 0.238 120.486 120.400 -0.253 0.000 2.444 224 K HA 0.179 4.499 4.320 0.000 0.000 0.193 224 K C 1.171 177.697 176.600 -0.122 0.000 1.024 224 K CA 0.718 56.873 56.287 -0.220 0.000 1.077 224 K CB 0.191 32.505 32.500 -0.310 0.000 0.833 224 K HN 0.289 nan 8.250 nan 0.000 0.517 225 G N 2.185 110.922 108.800 -0.105 0.000 2.221 225 G HA2 -0.297 3.663 3.960 0.000 0.000 0.265 225 G HA3 -0.297 3.663 3.960 0.000 0.000 0.265 225 G C -0.012 174.847 174.900 -0.068 0.000 1.041 225 G CA 0.389 45.444 45.100 -0.076 0.000 0.807 225 G HN 0.250 nan 8.290 nan 0.000 0.502 226 M N 0.163 119.719 119.600 -0.074 0.000 2.367 226 M HA 0.419 4.899 4.480 0.000 0.000 0.339 226 M C -2.198 174.055 176.300 -0.079 0.000 1.177 226 M CA -2.184 53.080 55.300 -0.060 0.000 1.068 226 M CB 1.400 33.977 32.600 -0.039 0.000 1.602 226 M HN -0.133 nan 8.290 nan 0.000 0.457 227 P HA 0.100 nan 4.420 nan 0.000 0.268 227 P C -1.058 176.159 177.300 -0.138 0.000 1.204 227 P CA 0.047 63.086 63.100 -0.102 0.000 0.768 227 P CB 0.246 31.899 31.700 -0.078 0.000 0.842 228 L N 6.016 127.105 121.223 -0.224 0.000 2.361 228 L HA 0.202 4.542 4.340 0.000 0.000 0.278 228 L C -1.563 175.149 176.870 -0.263 0.000 1.113 228 L CA -1.704 52.913 54.840 -0.372 0.000 0.849 228 L CB 0.225 41.823 42.059 -0.769 0.000 1.155 228 L HN 0.226 nan 8.230 nan 0.000 0.452 229 P HA 0.086 nan 4.420 nan 0.000 0.252 229 P C -0.468 176.886 177.300 0.090 0.000 1.727 229 P CA -0.458 62.634 63.100 -0.013 0.000 1.134 229 P CB 0.413 32.107 31.700 -0.010 0.000 1.876 230 L N 2.896 124.127 121.223 0.013 0.000 2.361 230 L HA 0.155 4.495 4.340 0.000 0.000 0.278 230 L C 0.420 177.340 176.870 0.084 0.000 1.113 230 L CA 0.241 55.138 54.840 0.094 0.000 0.849 230 L CB 0.067 42.122 42.059 -0.006 0.000 1.155 230 L HN 0.224 nan 8.230 nan 0.000 0.452 231 E N 5.090 125.358 120.200 0.113 0.000 2.216 231 E HA 0.258 4.608 4.350 0.000 0.000 0.279 231 E C 0.008 176.643 176.600 0.058 0.000 0.997 231 E CA -0.548 55.892 56.400 0.068 0.000 0.817 231 E CB 0.542 30.278 29.700 0.059 0.000 1.096 231 E HN 0.563 nan 8.360 nan 0.000 0.393 232 N N 1.960 120.687 118.700 0.043 0.000 2.708 232 N HA -0.253 4.487 4.740 0.000 0.000 0.249 232 N C 0.695 176.228 175.510 0.038 0.000 1.097 232 N CA 1.093 54.167 53.050 0.041 0.000 0.710 232 N CB -1.134 37.379 38.487 0.043 0.000 1.032 232 N HN 1.035 nan 8.380 nan 0.000 0.551 233 G N -1.197 107.623 108.800 0.033 0.000 2.184 233 G HA2 -0.162 3.798 3.960 0.000 0.000 0.264 233 G HA3 -0.162 3.798 3.960 0.000 0.000 0.264 233 G C 0.910 175.828 174.900 0.030 0.000 0.975 233 G CA 0.973 46.088 45.100 0.024 0.000 0.642 233 G HN 1.602 nan 8.290 nan 0.000 0.536 234 G N -1.621 107.210 108.800 0.051 0.000 2.249 234 G HA2 -0.039 3.921 3.960 0.000 0.000 0.273 234 G HA3 -0.039 3.921 3.960 0.000 0.000 0.273 234 G C 1.590 176.518 174.900 0.047 0.000 1.036 234 G CA 1.770 46.913 45.100 0.071 0.000 0.824 234 G HN 2.220 nan 8.290 nan 0.000 0.504 235 V N -3.148 116.781 119.914 0.025 0.000 2.871 235 V HA 0.566 4.686 4.120 0.000 0.000 0.256 235 V C 1.795 177.888 176.094 -0.001 0.000 1.082 235 V CA 1.232 63.530 62.300 -0.004 0.000 1.105 235 V CB -0.580 31.224 31.823 -0.032 0.000 0.713 235 V HN 1.746 nan 8.190 nan 0.000 0.473 236 A N 1.939 124.770 122.820 0.017 0.000 2.498 236 A HA 0.515 4.835 4.320 0.000 0.000 0.239 236 A C 0.686 178.280 177.584 0.018 0.000 1.068 236 A CA 0.697 52.741 52.037 0.011 0.000 0.766 236 A CB -0.241 18.768 19.000 0.015 0.000 1.003 236 A HN 0.883 nan 8.150 nan 0.000 0.497 237 T N 0.441 114.990 114.554 -0.009 0.000 2.912 237 T HA 0.846 5.196 4.350 0.000 0.000 0.288 237 T C -0.441 174.201 174.700 -0.097 0.000 1.030 237 T CA -1.029 61.062 62.100 -0.015 0.000 1.020 237 T CB 1.435 70.295 68.868 -0.013 0.000 1.056 237 T HN 0.648 nan 8.240 nan 0.000 0.480 238 R N 1.486 121.872 120.500 -0.190 0.000 2.698 238 R HA 0.341 4.681 4.340 0.000 0.000 0.275 238 R C -1.365 174.688 176.300 -0.412 0.000 1.001 238 R CA -0.723 55.106 56.100 -0.450 0.000 0.896 238 R CB 1.739 31.440 30.300 -0.998 0.000 1.218 238 R HN 0.986 nan 8.270 nan 0.000 0.462 239 D N 2.021 122.245 120.400 -0.292 0.000 2.558 239 D HA 0.099 4.740 4.640 0.000 0.000 0.221 239 D C -0.203 176.047 176.300 -0.085 0.000 1.143 239 D CA -0.258 53.676 54.000 -0.110 0.000 1.010 239 D CB -0.565 40.223 40.800 -0.021 0.000 1.068 239 D HN 0.113 nan 8.370 nan 0.000 0.511 240 F N 1.012 121.029 119.950 0.112 0.000 2.602 240 F HA 0.171 4.698 4.527 -0.000 0.000 0.367 240 F C 0.975 176.956 175.800 0.302 0.000 1.126 240 F CA -0.232 57.888 58.000 0.201 0.000 1.321 240 F CB 0.531 39.581 39.000 0.083 0.000 1.094 240 F HN 0.249 nan 8.300 nan 0.000 0.594 241 I N 3.929 124.843 120.570 0.573 0.000 2.533 241 I HA 0.326 4.496 4.170 0.000 0.000 0.290 241 I C -1.179 175.091 176.117 0.255 0.000 1.056 241 I CA -0.980 60.549 61.300 0.382 0.000 1.057 241 I CB 1.046 39.170 38.000 0.207 0.000 1.240 241 I HN 0.394 nan 8.210 nan 0.000 0.423 242 F N 6.798 126.700 119.950 -0.080 0.000 2.471 242 F HA 0.157 4.685 4.527 0.000 0.000 0.353 242 F C 0.870 176.465 175.800 -0.341 0.000 1.113 242 F CA 0.298 57.997 58.000 -0.501 0.000 1.262 242 F CB 1.524 40.334 39.000 -0.317 0.000 1.146 242 F HN 0.342 nan 8.300 nan 0.000 0.578 243 V N 5.402 124.650 119.914 -1.110 0.000 2.469 243 V HA -0.247 3.873 4.120 0.000 0.000 0.251 243 V C 1.860 177.497 176.094 -0.761 0.000 1.064 243 V CA 2.568 64.321 62.300 -0.911 0.000 1.066 243 V CB -0.447 30.809 31.823 -0.944 0.000 0.667 243 V HN 0.902 nan 8.190 nan 0.000 0.461 244 E N -0.730 118.967 120.200 -0.838 0.000 2.204 244 E HA -0.197 4.153 4.350 0.000 0.000 0.194 244 E C 1.842 178.356 176.600 -0.144 0.000 0.989 244 E CA 1.300 57.491 56.400 -0.349 0.000 0.824 244 E CB -0.114 29.529 29.700 -0.095 0.000 0.756 244 E HN 0.632 nan 8.360 nan 0.000 0.477 245 D N 0.184 120.557 120.400 -0.044 0.000 2.123 245 D HA -0.096 4.544 4.640 0.000 0.000 0.200 245 D C 2.082 178.398 176.300 0.027 0.000 0.976 245 D CA 0.621 54.689 54.000 0.113 0.000 0.831 245 D CB -0.080 40.826 40.800 0.176 0.000 0.974 245 D HN -0.004 nan 8.370 nan 0.000 0.469 246 V N 1.665 121.444 119.914 -0.225 0.000 2.287 246 V HA -0.272 3.848 4.120 0.000 0.000 0.248 246 V C 2.577 178.371 176.094 -0.501 0.000 1.053 246 V CA 1.909 63.917 62.300 -0.487 0.000 1.027 246 V CB -0.873 30.494 31.823 -0.760 0.000 0.646 246 V HN 0.174 nan 8.190 nan 0.000 0.447 247 A N 0.418 122.976 122.820 -0.436 0.000 1.883 247 A HA -0.267 4.053 4.320 0.000 0.000 0.217 247 A C 2.083 179.476 177.584 -0.319 0.000 1.186 247 A CA 2.217 54.016 52.037 -0.396 0.000 0.624 247 A CB -0.746 18.034 19.000 -0.367 0.000 0.822 247 A HN 0.595 nan 8.150 nan 0.000 0.444 248 N N 0.035 118.613 118.700 -0.204 0.000 2.166 248 N HA -0.116 4.624 4.740 0.000 0.000 0.186 248 N C 1.835 177.145 175.510 -0.333 0.000 1.019 248 N CA 1.406 54.387 53.050 -0.115 0.000 0.856 248 N CB -0.763 37.792 38.487 0.114 0.000 0.993 248 N HN 0.502 nan 8.380 nan 0.000 0.426 249 G N 1.368 109.728 108.800 -0.733 0.000 2.418 249 G HA2 -0.166 3.794 3.960 0.000 0.000 0.217 249 G HA3 -0.166 3.794 3.960 0.000 0.000 0.217 249 G C 1.733 176.248 174.900 -0.641 0.000 1.158 249 G CA 0.372 44.637 45.100 -1.391 0.000 0.771 249 G HN 0.225 nan 8.290 nan 0.000 0.545 250 L N 0.020 120.999 121.223 -0.406 0.000 2.046 250 L HA -0.017 4.324 4.340 0.000 0.000 0.208 250 L C 2.857 179.743 176.870 0.026 0.000 1.077 250 L CA 0.719 55.481 54.840 -0.130 0.000 0.747 250 L CB -0.356 41.626 42.059 -0.127 0.000 0.896 250 L HN 0.187 nan 8.230 nan 0.000 0.432 251 I N -0.133 120.374 120.570 -0.105 0.000 2.208 251 I HA -0.310 3.860 4.170 0.000 0.000 0.245 251 I C 2.778 178.835 176.117 -0.099 0.000 1.097 251 I CA 1.247 62.520 61.300 -0.046 0.000 1.363 251 I CB -0.470 37.450 38.000 -0.133 0.000 1.051 251 I HN 0.212 nan 8.210 nan 0.000 0.413 252 A N -0.174 122.538 122.820 -0.180 0.000 1.902 252 A HA -0.231 4.090 4.320 0.000 0.000 0.217 252 A C 2.470 179.921 177.584 -0.222 0.000 1.181 252 A CA 1.786 53.714 52.037 -0.182 0.000 0.623 252 A CB -1.248 17.632 19.000 -0.199 0.000 0.818 252 A HN 0.540 nan 8.150 nan 0.000 0.443 253 C N -1.027 118.122 119.300 -0.252 0.000 2.393 253 C HA -0.051 4.409 4.460 0.000 0.000 0.276 253 C C 3.339 178.262 174.990 -0.111 0.000 1.215 253 C CA 1.036 59.920 59.018 -0.223 0.000 1.743 253 C CB -1.397 26.278 27.740 -0.109 0.000 2.044 253 C HN 0.709 nan 8.230 nan 0.000 0.464 254 A N 0.339 123.112 122.820 -0.079 0.000 1.858 254 A HA 0.027 4.347 4.320 0.000 0.000 0.216 254 A C 2.366 179.909 177.584 -0.069 0.000 1.190 254 A CA 2.355 54.320 52.037 -0.119 0.000 0.617 254 A CB -1.058 17.762 19.000 -0.301 0.000 0.827 254 A HN 0.604 nan 8.150 nan 0.000 0.443 255 A N -1.008 121.725 122.820 -0.145 0.000 1.873 255 A HA -0.104 4.216 4.320 0.000 0.000 0.215 255 A C 1.576 179.163 177.584 0.005 0.000 1.186 255 A CA 1.904 53.895 52.037 -0.075 0.000 0.616 255 A CB -0.231 18.711 19.000 -0.096 0.000 0.823 255 A HN 0.454 nan 8.150 nan 0.000 0.442 256 D N -1.706 118.667 120.400 -0.044 0.000 2.514 256 D HA 0.177 4.817 4.640 0.000 0.000 0.225 256 D C 0.832 177.101 176.300 -0.051 0.000 1.159 256 D CA 0.502 54.482 54.000 -0.034 0.000 0.823 256 D CB 0.001 40.774 40.800 -0.045 0.000 1.097 256 D HN 0.340 nan 8.370 nan 0.000 0.519 257 G N 0.866 109.604 108.800 -0.103 0.000 2.441 257 G HA2 0.220 4.180 3.960 0.000 0.000 0.243 257 G HA3 0.220 4.180 3.960 0.000 0.000 0.243 257 G C 0.291 175.270 174.900 0.131 0.000 1.281 257 G CA 0.102 45.179 45.100 -0.039 0.000 0.854 257 G HN -0.133 nan 8.290 nan 0.000 0.560 258 T N 4.756 119.460 114.554 0.250 0.000 2.817 258 T HA 0.241 4.591 4.350 0.000 0.000 0.295 258 T C -2.015 172.700 174.700 0.026 0.000 0.958 258 T CA -0.335 61.837 62.100 0.120 0.000 1.157 258 T CB 1.002 69.932 68.868 0.103 0.000 0.898 258 T HN 0.264 nan 8.240 nan 0.000 0.536 259 P HA 0.156 nan 4.420 nan 0.000 0.262 259 P C 1.087 178.011 177.300 -0.627 0.000 1.182 259 P CA 0.945 63.920 63.100 -0.207 0.000 0.761 259 P CB 0.257 31.926 31.700 -0.051 0.000 0.795 260 G N 1.863 110.210 108.800 -0.756 0.000 2.199 260 G HA2 -0.165 3.795 3.960 0.000 0.000 0.254 260 G HA3 -0.165 3.795 3.960 0.000 0.000 0.254 260 G C 0.617 175.370 174.900 -0.245 0.000 0.982 260 G CA -0.146 44.544 45.100 -0.684 0.000 0.632 260 G HN 0.887 nan 8.290 nan 0.000 0.529 261 G N -1.282 107.416 108.800 -0.169 0.000 2.547 261 G HA2 0.694 4.654 3.960 0.000 0.000 0.291 261 G HA3 0.694 4.654 3.960 0.000 0.000 0.291 261 G C -0.505 174.325 174.900 -0.116 0.000 1.211 261 G CA 0.188 45.202 45.100 -0.144 0.000 0.950 261 G HN 1.323 nan 8.290 nan 0.000 0.504 262 V N -0.248 119.490 119.914 -0.293 0.000 2.841 262 V HA 0.794 4.914 4.120 0.000 0.000 0.310 262 V C -1.853 173.967 176.094 -0.458 0.000 1.090 262 V CA -0.911 61.277 62.300 -0.187 0.000 0.930 262 V CB 1.758 33.521 31.823 -0.100 0.000 1.014 262 V HN 0.665 nan 8.190 nan 0.000 0.425 263 Y N 3.872 124.186 120.300 0.024 0.000 2.433 263 Y HA 0.532 5.082 4.550 -0.000 0.000 0.337 263 Y C 0.208 176.137 175.900 0.049 0.000 1.026 263 Y CA -1.039 57.081 58.100 0.033 0.000 1.037 263 Y CB 1.807 40.282 38.460 0.026 0.000 1.245 263 Y HN 0.590 nan 8.280 nan 0.000 0.443 264 N N 3.408 122.224 118.700 0.192 0.000 2.475 264 N HA 0.212 4.952 4.740 0.000 0.000 0.267 264 N C -0.875 174.765 175.510 0.216 0.000 1.169 264 N CA 0.027 53.180 53.050 0.171 0.000 0.947 264 N CB 0.917 39.481 38.487 0.129 0.000 1.061 264 N HN 0.444 nan 8.380 nan 0.000 0.466 265 I N 1.992 122.691 120.570 0.216 0.000 2.337 265 I HA 0.440 4.610 4.170 0.000 0.000 0.285 265 I C 0.161 176.417 176.117 0.233 0.000 1.041 265 I CA -0.729 60.686 61.300 0.191 0.000 1.199 265 I CB -0.189 37.815 38.000 0.006 0.000 1.370 265 I HN 0.385 nan 8.210 nan 0.000 0.470 266 A N 4.160 127.136 122.820 0.260 0.000 2.587 266 A HA 0.615 4.935 4.320 0.000 0.000 0.293 266 A C 0.538 178.219 177.584 0.161 0.000 1.087 266 A CA -0.077 52.074 52.037 0.190 0.000 0.692 266 A CB 1.499 20.588 19.000 0.147 0.000 1.291 266 A HN 0.577 nan 8.150 nan 0.000 0.407 267 S N 0.041 115.822 115.700 0.135 0.000 2.458 267 S HA 0.359 4.829 4.470 0.000 0.000 0.223 267 S C 1.506 176.150 174.600 0.073 0.000 1.019 267 S CA 1.319 59.583 58.200 0.107 0.000 0.937 267 S CB -0.130 63.158 63.200 0.146 0.000 0.788 267 S HN 2.805 nan 8.310 nan 0.000 0.511 268 G N 0.941 109.783 108.800 0.071 0.000 2.155 268 G HA2 -0.262 3.698 3.960 0.000 0.000 0.257 268 G HA3 -0.262 3.698 3.960 0.000 0.000 0.257 268 G C -0.129 174.797 174.900 0.044 0.000 0.983 268 G CA 0.534 45.664 45.100 0.050 0.000 0.676 268 G HN 0.629 nan 8.290 nan 0.000 0.528 269 K N 0.480 120.915 120.400 0.059 0.000 2.471 269 K HA 0.639 4.959 4.320 0.000 0.000 0.252 269 K C -0.053 176.589 176.600 0.070 0.000 0.938 269 K CA 0.153 56.477 56.287 0.061 0.000 0.796 269 K CB 1.641 34.184 32.500 0.073 0.000 1.161 269 K HN 0.399 nan 8.250 nan 0.000 0.425 270 E N 1.345 121.576 120.200 0.051 0.000 2.231 270 E HA 0.424 4.774 4.350 0.000 0.000 0.277 270 E C -0.795 175.857 176.600 0.085 0.000 0.999 270 E CA -0.674 55.753 56.400 0.045 0.000 0.827 270 E CB 1.531 31.237 29.700 0.011 0.000 1.101 270 E HN 0.481 nan 8.360 nan 0.000 0.393 271 T N 1.366 116.008 114.554 0.146 0.000 2.848 271 T HA 0.513 4.863 4.350 0.000 0.000 0.285 271 T C 0.271 175.088 174.700 0.195 0.000 0.995 271 T CA -0.206 62.007 62.100 0.187 0.000 0.970 271 T CB 1.203 70.236 68.868 0.276 0.000 0.976 271 T HN 0.769 nan 8.240 nan 0.000 0.441 272 S N 3.025 118.798 115.700 0.121 0.000 2.585 272 S HA 0.216 4.686 4.470 0.000 0.000 0.273 272 S C 1.498 176.198 174.600 0.166 0.000 1.339 272 S CA -0.797 57.468 58.200 0.109 0.000 1.028 272 S CB 0.267 63.499 63.200 0.054 0.000 0.906 272 S HN 0.464 nan 8.310 nan 0.000 0.528 273 I N 1.660 122.334 120.570 0.173 0.000 2.286 273 I HA -0.116 4.054 4.170 0.000 0.000 0.248 273 I C 2.796 179.031 176.117 0.197 0.000 1.115 273 I CA 1.487 62.921 61.300 0.223 0.000 1.392 273 I CB -2.466 35.659 38.000 0.208 0.000 1.065 273 I HN 0.876 nan 8.210 nan 0.000 0.418 274 A N 0.867 123.757 122.820 0.117 0.000 1.883 274 A HA -0.227 4.093 4.320 0.000 0.000 0.217 274 A C 2.012 179.619 177.584 0.038 0.000 1.186 274 A CA 2.095 54.169 52.037 0.061 0.000 0.624 274 A CB -0.640 18.378 19.000 0.030 0.000 0.822 274 A HN 0.346 nan 8.150 nan 0.000 0.444 275 D N -0.653 119.773 120.400 0.043 0.000 2.178 275 D HA -0.090 4.550 4.640 0.000 0.000 0.202 275 D C 1.837 178.141 176.300 0.007 0.000 0.974 275 D CA 1.049 55.061 54.000 0.020 0.000 0.841 275 D CB -0.375 40.440 40.800 0.025 0.000 0.953 275 D HN 0.354 nan 8.370 nan 0.000 0.478 276 L N 1.039 122.280 121.223 0.029 0.000 1.989 276 L HA -0.155 4.185 4.340 0.000 0.000 0.211 276 L C 2.144 179.034 176.870 0.033 0.000 1.071 276 L CA 2.011 56.834 54.840 -0.028 0.000 0.749 276 L CB -0.705 41.314 42.059 -0.066 0.000 0.890 276 L HN -0.013 nan 8.230 nan 0.000 0.431 277 A N -1.568 121.301 122.820 0.083 0.000 1.883 277 A HA -0.222 4.098 4.320 0.000 0.000 0.217 277 A C 2.266 179.789 177.584 -0.102 0.000 1.186 277 A CA 2.409 54.388 52.037 -0.096 0.000 0.624 277 A CB -1.315 17.525 19.000 -0.267 0.000 0.822 277 A HN 0.540 nan 8.150 nan 0.000 0.444 278 T N 0.026 114.543 114.554 -0.063 0.000 2.720 278 T HA -0.163 4.187 4.350 0.000 0.000 0.268 278 T C 1.937 176.607 174.700 -0.049 0.000 1.037 278 T CA 1.881 63.947 62.100 -0.057 0.000 1.144 278 T CB -0.213 68.632 68.868 -0.038 0.000 0.864 278 T HN 0.563 nan 8.240 nan 0.000 0.444 279 K N 0.453 120.827 120.400 -0.043 0.000 2.057 279 K HA 0.079 4.399 4.320 0.000 0.000 0.206 279 K C 2.249 178.826 176.600 -0.039 0.000 1.050 279 K CA 1.060 57.321 56.287 -0.042 0.000 0.935 279 K CB -0.269 32.199 32.500 -0.053 0.000 0.715 279 K HN 0.307 nan 8.250 nan 0.000 0.439 280 I N 1.524 122.071 120.570 -0.038 0.000 2.179 280 I HA -0.290 3.880 4.170 0.000 0.000 0.242 280 I C 1.782 177.879 176.117 -0.033 0.000 1.088 280 I CA 0.976 62.265 61.300 -0.019 0.000 1.357 280 I CB -0.338 37.671 38.000 0.016 0.000 1.051 280 I HN 0.183 nan 8.210 nan 0.000 0.409 281 N N 0.586 119.249 118.700 -0.062 0.000 2.104 281 N HA -0.170 4.570 4.740 0.000 0.000 0.190 281 N C 1.946 177.428 175.510 -0.047 0.000 1.024 281 N CA 1.335 54.345 53.050 -0.066 0.000 0.853 281 N CB -0.442 37.991 38.487 -0.090 0.000 1.008 281 N HN 0.228 nan 8.380 nan 0.000 0.424 282 E N 0.513 120.689 120.200 -0.041 0.000 2.077 282 E HA -0.043 4.307 4.350 0.000 0.000 0.193 282 E C 2.191 178.776 176.600 -0.024 0.000 0.989 282 E CA 0.701 57.082 56.400 -0.032 0.000 0.800 282 E CB -0.391 29.291 29.700 -0.029 0.000 0.746 282 E HN 0.459 nan 8.360 nan 0.000 0.452 283 I N 1.075 121.633 120.570 -0.020 0.000 2.252 283 I HA -0.188 3.982 4.170 0.000 0.000 0.245 283 I C 2.811 178.923 176.117 -0.009 0.000 1.102 283 I CA 1.788 63.082 61.300 -0.010 0.000 1.385 283 I CB -0.381 37.619 38.000 -0.001 0.000 1.064 283 I HN 0.369 nan 8.210 nan 0.000 0.414 284 T N -2.053 112.493 114.554 -0.013 0.000 3.067 284 T HA 0.179 4.529 4.350 0.000 0.000 0.261 284 T C 1.599 176.283 174.700 -0.026 0.000 1.110 284 T CA 0.465 62.555 62.100 -0.016 0.000 1.113 284 T CB 0.077 68.933 68.868 -0.020 0.000 0.917 284 T HN 0.519 nan 8.240 nan 0.000 0.499 285 G N 1.854 110.637 108.800 -0.028 0.000 2.176 285 G HA2 -0.276 3.684 3.960 0.000 0.000 0.252 285 G HA3 -0.276 3.684 3.960 0.000 0.000 0.252 285 G C -0.104 174.773 174.900 -0.039 0.000 1.024 285 G CA -0.007 45.074 45.100 -0.031 0.000 0.755 285 G HN 0.791 nan 8.290 nan 0.000 0.507 286 N N 0.396 119.068 118.700 -0.047 0.000 2.399 286 N HA 0.432 5.172 4.740 0.000 0.000 0.259 286 N C 1.049 176.525 175.510 -0.057 0.000 1.160 286 N CA 0.900 53.916 53.050 -0.057 0.000 0.946 286 N CB -0.257 38.187 38.487 -0.071 0.000 1.156 286 N HN 0.644 nan 8.380 nan 0.000 0.489 287 N N 1.752 120.422 118.700 -0.050 0.000 2.346 287 N HA 0.035 4.775 4.740 0.000 0.000 0.225 287 N C 0.373 175.854 175.510 -0.049 0.000 1.144 287 N CA 0.292 53.314 53.050 -0.046 0.000 0.837 287 N CB -0.503 37.962 38.487 -0.037 0.000 1.069 287 N HN 0.695 nan 8.380 nan 0.000 0.487 288 T N -4.303 110.214 114.554 -0.060 0.000 2.862 288 T HA 0.649 4.999 4.350 0.000 0.000 0.276 288 T C 0.482 175.141 174.700 -0.068 0.000 0.974 288 T CA 0.105 62.167 62.100 -0.062 0.000 0.966 288 T CB 0.644 69.470 68.868 -0.070 0.000 1.072 288 T HN 0.615 nan 8.240 nan 0.000 0.538 289 E N -0.183 119.979 120.200 -0.063 0.000 2.371 289 E HA 0.565 4.915 4.350 0.000 0.000 0.257 289 E C -0.813 175.739 176.600 -0.080 0.000 1.134 289 E CA -0.700 55.663 56.400 -0.060 0.000 0.919 289 E CB 0.247 29.919 29.700 -0.047 0.000 1.025 289 E HN 0.639 nan 8.360 nan 0.000 0.438 290 L N 1.564 122.744 121.223 -0.072 0.000 2.491 290 L HA 0.260 4.600 4.340 0.000 0.000 0.267 290 L C -1.096 175.741 176.870 -0.056 0.000 0.971 290 L CA -0.619 54.170 54.840 -0.084 0.000 0.857 290 L CB 2.275 44.279 42.059 -0.092 0.000 1.226 290 L HN 0.694 nan 8.230 nan 0.000 0.408 291 D N 4.320 124.692 120.400 -0.047 0.000 2.498 291 D HA 0.163 4.803 4.640 0.000 0.000 0.229 291 D C 0.118 176.408 176.300 -0.016 0.000 1.188 291 D CA 0.111 54.096 54.000 -0.026 0.000 1.028 291 D CB 0.150 40.939 40.800 -0.018 0.000 1.087 291 D HN 0.339 nan 8.370 nan 0.000 0.510 292 R N 1.853 122.343 120.500 -0.017 0.000 2.500 292 R HA 0.680 5.020 4.340 0.000 0.000 0.277 292 R C -0.175 176.123 176.300 -0.004 0.000 1.026 292 R CA -0.698 55.396 56.100 -0.009 0.000 1.058 292 R CB 1.400 31.692 30.300 -0.014 0.000 1.078 292 R HN 0.267 nan 8.270 nan 0.000 0.509 293 L N 1.878 123.100 121.223 -0.001 0.000 2.350 293 L HA 0.535 4.875 4.340 0.000 0.000 0.260 293 L C -2.201 174.659 176.870 -0.016 0.000 1.015 293 L CA -2.378 52.461 54.840 -0.002 0.000 0.821 293 L CB 2.432 44.497 42.059 0.009 0.000 1.370 293 L HN 0.456 nan 8.230 nan 0.000 0.416 294 P HA 0.053 nan 4.420 nan 0.000 0.276 294 P C -0.763 176.483 177.300 -0.089 0.000 1.230 294 P CA -0.371 62.700 63.100 -0.048 0.000 0.776 294 P CB 1.312 32.986 31.700 -0.043 0.000 0.888 295 K N 4.185 124.521 120.400 -0.107 0.000 2.368 295 K HA 0.177 4.497 4.320 0.000 0.000 0.282 295 K C 0.161 176.590 176.600 -0.285 0.000 1.035 295 K CA -0.342 55.845 56.287 -0.167 0.000 0.973 295 K CB -0.238 32.190 32.500 -0.121 0.000 0.957 295 K HN 0.431 nan 8.250 nan 0.000 0.474 296 R N 3.647 123.847 120.500 -0.500 0.000 2.828 296 R HA 0.342 4.682 4.340 0.000 0.000 0.264 296 R C -1.815 173.986 176.300 -0.831 0.000 1.022 296 R CA -2.473 53.094 56.100 -0.888 0.000 1.021 296 R CB 1.008 30.284 30.300 -1.706 0.000 1.163 296 R HN 0.426 nan 8.270 nan 0.000 0.494 297 P HA -0.131 nan 4.420 nan 0.000 0.218 297 P C 0.633 177.868 177.300 -0.109 0.000 1.146 297 P CA 1.350 64.294 63.100 -0.261 0.000 0.813 297 P CB -0.007 31.664 31.700 -0.047 0.000 0.778 298 W N -1.823 119.481 121.300 0.006 0.000 3.256 298 W HA 0.208 4.867 4.660 -0.000 0.000 0.269 298 W C 0.881 177.403 176.519 0.006 0.000 1.310 298 W CA -0.031 57.317 57.345 0.005 0.000 1.673 298 W CB -1.162 28.301 29.460 0.005 0.000 1.115 298 W HN -0.177 nan 8.180 nan 0.000 0.686 299 D N 0.798 121.098 120.400 -0.167 0.000 2.213 299 D HA -0.098 4.542 4.640 0.000 0.000 0.205 299 D C 1.026 177.313 176.300 -0.022 0.000 0.961 299 D CA 1.028 54.983 54.000 -0.076 0.000 0.853 299 D CB -0.157 40.538 40.800 -0.174 0.000 0.967 299 D HN 0.291 nan 8.370 nan 0.000 0.496 300 N N 0.311 118.990 118.700 -0.035 0.000 2.299 300 N HA 0.001 4.741 4.740 0.000 0.000 0.246 300 N C -0.469 175.043 175.510 0.003 0.000 1.254 300 N CA 0.023 53.064 53.050 -0.015 0.000 0.879 300 N CB 1.220 39.688 38.487 -0.031 0.000 1.214 300 N HN -0.042 nan 8.380 nan 0.000 0.510 301 S N -0.525 115.191 115.700 0.026 0.000 2.525 301 S HA 0.351 4.821 4.470 0.000 0.000 0.285 301 S C 1.495 176.114 174.600 0.031 0.000 1.283 301 S CA 0.643 58.866 58.200 0.038 0.000 1.072 301 S CB 1.051 64.298 63.200 0.078 0.000 0.867 301 S HN 0.471 nan 8.310 nan 0.000 0.492 302 G N 1.149 109.962 108.800 0.023 0.000 2.245 302 G HA2 -0.208 3.752 3.960 0.000 0.000 0.264 302 G HA3 -0.208 3.752 3.960 0.000 0.000 0.264 302 G C 0.315 175.222 174.900 0.011 0.000 0.985 302 G CA 0.382 45.493 45.100 0.018 0.000 0.625 302 G HN 1.477 nan 8.290 nan 0.000 0.536 303 K N 0.109 120.513 120.400 0.007 0.000 2.447 303 K HA 0.712 5.032 4.320 0.000 0.000 0.281 303 K C 0.310 176.908 176.600 -0.003 0.000 1.031 303 K CA 1.501 57.787 56.287 -0.001 0.000 1.019 303 K CB -0.182 32.312 32.500 -0.009 0.000 0.918 303 K HN 1.887 nan 8.250 nan 0.000 0.476 304 R N 0.366 120.864 120.500 -0.003 0.000 2.562 304 R HA 0.813 5.153 4.340 0.000 0.000 0.298 304 R C -0.138 176.160 176.300 -0.005 0.000 0.961 304 R CA -0.041 56.058 56.100 -0.001 0.000 0.881 304 R CB 0.209 30.511 30.300 0.003 0.000 1.159 304 R HN 1.616 nan 8.270 nan 0.000 0.450 305 F N 0.089 120.038 119.950 -0.001 0.000 2.432 305 F HA 0.820 5.347 4.527 0.000 0.000 0.329 305 F C 1.103 176.912 175.800 0.016 0.000 1.076 305 F CA -1.360 56.641 58.000 0.002 0.000 1.018 305 F CB 1.468 40.468 39.000 0.001 0.000 1.201 305 F HN 0.989 nan 8.300 nan 0.000 0.489 306 G N 1.179 109.995 108.800 0.026 0.000 2.406 306 G HA2 0.429 4.389 3.960 0.000 0.000 0.251 306 G HA3 0.429 4.389 3.960 0.000 0.000 0.251 306 G C 0.356 175.286 174.900 0.051 0.000 1.271 306 G CA 0.576 45.700 45.100 0.039 0.000 0.859 306 G HN 1.353 nan 8.290 nan 0.000 0.540 307 S N 2.665 118.394 115.700 0.047 0.000 2.528 307 S HA 0.360 4.830 4.470 0.000 0.000 0.277 307 S C -0.961 173.687 174.600 0.079 0.000 1.297 307 S CA -1.269 56.963 58.200 0.053 0.000 1.052 307 S CB 1.306 64.530 63.200 0.041 0.000 0.917 307 S HN 0.460 nan 8.310 nan 0.000 0.492 308 P HA 0.174 nan 4.420 nan 0.000 0.257 308 P C 0.546 177.915 177.300 0.115 0.000 1.281 308 P CA -0.012 63.160 63.100 0.120 0.000 0.826 308 P CB 0.317 32.078 31.700 0.103 0.000 1.237 309 E N 0.951 121.203 120.200 0.087 0.000 2.106 309 E HA -0.148 4.202 4.350 0.000 0.000 0.192 309 E C 1.866 178.528 176.600 0.103 0.000 0.984 309 E CA 0.983 57.429 56.400 0.077 0.000 0.806 309 E CB -0.313 29.418 29.700 0.052 0.000 0.750 309 E HN 0.366 nan 8.360 nan 0.000 0.458 310 K N 0.730 121.204 120.400 0.123 0.000 2.026 310 K HA -0.093 4.227 4.320 0.000 0.000 0.208 310 K C 2.054 178.822 176.600 0.279 0.000 1.048 310 K CA 1.305 57.691 56.287 0.164 0.000 0.929 310 K CB -0.071 32.495 32.500 0.110 0.000 0.713 310 K HN 0.062 nan 8.250 nan 0.000 0.439 311 A N 1.502 124.513 122.820 0.319 0.000 1.933 311 A HA -0.170 4.150 4.320 0.000 0.000 0.218 311 A C 2.142 179.848 177.584 0.204 0.000 1.175 311 A CA 1.429 53.636 52.037 0.284 0.000 0.628 311 A CB -0.530 18.664 19.000 0.323 0.000 0.814 311 A HN 0.389 nan 8.150 nan 0.000 0.444 312 R N -0.444 120.154 120.500 0.164 0.000 2.062 312 R HA -0.136 4.204 4.340 0.000 0.000 0.231 312 R C 2.489 178.836 176.300 0.079 0.000 1.136 312 R CA 1.661 57.816 56.100 0.090 0.000 0.948 312 R CB -0.316 30.012 30.300 0.046 0.000 0.845 312 R HN 0.554 nan 8.270 nan 0.000 0.430 313 R N 0.440 120.993 120.500 0.089 0.000 2.066 313 R HA -0.120 4.220 4.340 0.000 0.000 0.232 313 R C 1.774 178.124 176.300 0.083 0.000 1.131 313 R CA 1.969 58.114 56.100 0.075 0.000 0.955 313 R CB -0.056 30.288 30.300 0.073 0.000 0.851 313 R HN 0.369 nan 8.270 nan 0.000 0.432 314 E N -0.092 120.181 120.200 0.122 0.000 2.122 314 E HA -0.057 4.293 4.350 0.000 0.000 0.190 314 E C 1.712 178.347 176.600 0.058 0.000 0.977 314 E CA 0.860 57.334 56.400 0.123 0.000 0.820 314 E CB 0.262 30.111 29.700 0.249 0.000 0.770 314 E HN 0.391 nan 8.360 nan 0.000 0.462 315 L N -0.891 120.349 121.223 0.029 0.000 2.731 315 L HA 0.335 4.675 4.340 0.000 0.000 0.240 315 L C 1.228 178.123 176.870 0.041 0.000 1.120 315 L CA 0.164 54.992 54.840 -0.021 0.000 0.913 315 L CB 0.502 42.480 42.059 -0.133 0.000 1.213 315 L HN 0.167 nan 8.230 nan 0.000 0.515 316 G N 1.438 110.275 108.800 0.061 0.000 2.203 316 G HA2 -0.357 3.603 3.960 0.000 0.000 0.263 316 G HA3 -0.357 3.603 3.960 0.000 0.000 0.263 316 G C -0.001 174.945 174.900 0.077 0.000 1.012 316 G CA 0.249 45.381 45.100 0.052 0.000 0.749 316 G HN 0.301 nan 8.290 nan 0.000 0.512 317 F N 2.425 122.355 119.950 -0.034 0.000 2.408 317 F HA 0.657 5.184 4.527 0.000 0.000 0.344 317 F C 0.434 176.225 175.800 -0.015 0.000 1.112 317 F CA -0.511 57.467 58.000 -0.037 0.000 1.096 317 F CB 1.600 40.563 39.000 -0.061 0.000 1.129 317 F HN 0.430 nan 8.300 nan 0.000 0.486 318 S N 4.357 119.451 115.700 -1.010 0.000 2.541 318 S HA 0.816 5.286 4.470 0.000 0.000 0.280 318 S C -0.943 173.010 174.600 -1.078 0.000 1.112 318 S CA -0.823 56.828 58.200 -0.915 0.000 0.925 318 S CB 1.444 64.426 63.200 -0.364 0.000 1.067 318 S HN 1.067 nan 8.310 nan 0.000 0.479 319 A N 1.669 124.074 122.820 -0.692 0.000 2.506 319 A HA 0.505 4.825 4.320 0.000 0.000 0.320 319 A C 0.102 177.607 177.584 -0.131 0.000 1.424 319 A CA -0.588 51.276 52.037 -0.288 0.000 1.044 319 A CB -0.327 18.676 19.000 0.005 0.000 1.140 319 A HN 0.792 nan 8.150 nan 0.000 0.538 320 D N 1.468 121.797 120.400 -0.118 0.000 2.369 320 D HA 0.068 4.708 4.640 0.000 0.000 0.211 320 D C 0.237 176.518 176.300 -0.032 0.000 1.077 320 D CA 0.400 54.357 54.000 -0.071 0.000 0.842 320 D CB 0.556 41.303 40.800 -0.089 0.000 0.947 320 D HN 0.298 nan 8.370 nan 0.000 0.509 321 V N 2.815 122.726 119.914 -0.006 0.000 2.421 321 V HA 0.013 4.133 4.120 0.000 0.000 0.271 321 V C 1.068 177.157 176.094 -0.007 0.000 1.031 321 V CA -0.412 61.860 62.300 -0.046 0.000 1.032 321 V CB 0.438 32.193 31.823 -0.114 0.000 1.009 321 V HN 0.151 nan 8.190 nan 0.000 0.477 322 S N 4.971 120.654 115.700 -0.029 0.000 2.584 322 S HA 0.162 4.632 4.470 0.000 0.000 0.270 322 S C 1.122 175.746 174.600 0.040 0.000 1.346 322 S CA -0.366 57.841 58.200 0.011 0.000 1.018 322 S CB 0.765 63.959 63.200 -0.010 0.000 0.899 322 S HN 0.561 nan 8.310 nan 0.000 0.542 323 I N 1.186 121.800 120.570 0.073 0.000 2.194 323 I HA -0.178 3.992 4.170 0.000 0.000 0.246 323 I C 1.582 177.696 176.117 -0.006 0.000 1.093 323 I CA 1.826 63.157 61.300 0.052 0.000 1.355 323 I CB -0.718 37.279 38.000 -0.005 0.000 1.046 323 I HN 0.739 nan 8.210 nan 0.000 0.413 324 D N 0.108 120.496 120.400 -0.019 0.000 2.097 324 D HA -0.227 4.413 4.640 0.000 0.000 0.195 324 D C 1.895 178.170 176.300 -0.042 0.000 0.989 324 D CA 1.757 55.739 54.000 -0.031 0.000 0.827 324 D CB -0.462 40.322 40.800 -0.027 0.000 0.966 324 D HN 0.484 nan 8.370 nan 0.000 0.456 325 D N -0.305 120.052 120.400 -0.073 0.000 2.117 325 D HA -0.058 4.582 4.640 0.000 0.000 0.198 325 D C 2.179 178.344 176.300 -0.225 0.000 0.982 325 D CA 1.570 55.491 54.000 -0.131 0.000 0.828 325 D CB -0.379 40.327 40.800 -0.157 0.000 0.967 325 D HN 0.178 nan 8.370 nan 0.000 0.464 326 G N 0.242 108.868 108.800 -0.289 0.000 2.402 326 G HA2 -0.183 3.777 3.960 0.000 0.000 0.216 326 G HA3 -0.183 3.777 3.960 0.000 0.000 0.216 326 G C 1.735 176.708 174.900 0.123 0.000 1.162 326 G CA 0.486 45.290 45.100 -0.494 0.000 0.777 326 G HN 0.321 nan 8.290 nan 0.000 0.539 327 L N -0.373 120.956 121.223 0.177 0.000 2.046 327 L HA -0.038 4.302 4.340 0.000 0.000 0.208 327 L C 3.177 180.114 176.870 0.112 0.000 1.077 327 L CA 0.900 55.832 54.840 0.152 0.000 0.747 327 L CB -0.329 41.731 42.059 0.001 0.000 0.896 327 L HN 0.153 nan 8.230 nan 0.000 0.432 328 R N -0.235 120.291 120.500 0.044 0.000 2.080 328 R HA -0.185 4.155 4.340 0.000 0.000 0.236 328 R C 2.598 178.946 176.300 0.079 0.000 1.137 328 R CA 1.850 57.974 56.100 0.040 0.000 0.943 328 R CB -0.306 29.995 30.300 0.001 0.000 0.846 328 R HN 0.136 nan 8.270 nan 0.000 0.431 329 K N -0.354 120.082 120.400 0.061 0.000 2.057 329 K HA -0.088 4.232 4.320 0.000 0.000 0.207 329 K C 2.279 179.033 176.600 0.257 0.000 1.049 329 K CA 1.896 58.262 56.287 0.132 0.000 0.931 329 K CB -0.795 31.762 32.500 0.095 0.000 0.714 329 K HN 0.459 nan 8.250 nan 0.000 0.440 330 T N 1.087 115.824 114.554 0.305 0.000 2.737 330 T HA 0.017 4.367 4.350 0.000 0.000 0.265 330 T C 1.940 176.853 174.700 0.355 0.000 1.038 330 T CA 1.523 63.843 62.100 0.366 0.000 1.144 330 T CB -0.320 68.793 68.868 0.408 0.000 0.866 330 T HN 0.220 nan 8.240 nan 0.000 0.434 331 I N 1.693 122.408 120.570 0.243 0.000 2.226 331 I HA -0.166 4.004 4.170 0.000 0.000 0.245 331 I C 3.256 179.469 176.117 0.160 0.000 1.100 331 I CA 1.750 63.157 61.300 0.179 0.000 1.374 331 I CB -0.665 37.401 38.000 0.110 0.000 1.057 331 I HN 0.367 nan 8.210 nan 0.000 0.413 332 E N 0.353 120.651 120.200 0.164 0.000 2.051 332 E HA -0.333 4.017 4.350 0.000 0.000 0.192 332 E C 1.792 178.488 176.600 0.159 0.000 0.991 332 E CA 1.627 58.107 56.400 0.133 0.000 0.799 332 E CB -1.549 28.225 29.700 0.123 0.000 0.748 332 E HN 0.692 nan 8.360 nan 0.000 0.449 333 W N 1.580 122.919 121.300 0.065 0.000 2.358 333 W HA -0.186 4.474 4.660 -0.000 0.000 0.303 333 W C 2.407 178.958 176.519 0.053 0.000 1.208 333 W CA 2.814 60.195 57.345 0.060 0.000 1.274 333 W CB -0.283 29.222 29.460 0.075 0.000 1.138 333 W HN 0.263 nan 8.180 nan 0.000 0.515 334 T N 0.972 115.576 114.554 0.082 0.000 2.708 334 T HA -0.228 4.122 4.350 0.000 0.000 0.266 334 T C 2.162 176.741 174.700 -0.201 0.000 1.037 334 T CA 2.982 64.984 62.100 -0.164 0.000 1.146 334 T CB -0.997 67.967 68.868 0.161 0.000 0.865 334 T HN 0.282 nan 8.240 nan 0.000 0.435 335 K N 1.513 121.868 120.400 -0.074 0.000 2.032 335 K HA 0.164 4.484 4.320 0.000 0.000 0.209 335 K C 2.556 179.084 176.600 -0.120 0.000 1.048 335 K CA 1.739 57.983 56.287 -0.072 0.000 0.927 335 K CB -1.460 31.025 32.500 -0.025 0.000 0.712 335 K HN 0.477 nan 8.250 nan 0.000 0.441 336 A N 1.185 123.918 122.820 -0.146 0.000 2.024 336 A HA -0.139 4.181 4.320 0.000 0.000 0.220 336 A C 1.741 179.185 177.584 -0.235 0.000 1.164 336 A CA 1.551 53.492 52.037 -0.159 0.000 0.643 336 A CB -0.102 18.825 19.000 -0.121 0.000 0.806 336 A HN 0.626 nan 8.150 nan 0.000 0.451 337 N N -0.879 117.586 118.700 -0.392 0.000 2.235 337 N HA 0.113 4.853 4.740 0.000 0.000 0.231 337 N C 0.879 176.212 175.510 -0.295 0.000 1.177 337 N CA -0.127 52.675 53.050 -0.414 0.000 0.874 337 N CB 0.746 38.773 38.487 -0.765 0.000 1.097 337 N HN 0.319 nan 8.380 nan 0.000 0.518 338 L N 1.814 122.919 121.223 -0.197 0.000 2.046 338 L HA -0.056 4.284 4.340 0.000 0.000 0.208 338 L C 2.253 179.096 176.870 -0.046 0.000 1.077 338 L CA 1.598 56.383 54.840 -0.091 0.000 0.747 338 L CB -0.608 41.420 42.059 -0.051 0.000 0.896 338 L HN 0.129 nan 8.230 nan 0.000 0.432 339 A N -1.354 121.430 122.820 -0.060 0.000 1.883 339 A HA -0.215 4.105 4.320 0.000 0.000 0.217 339 A C 2.441 179.997 177.584 -0.047 0.000 1.186 339 A CA 2.149 54.163 52.037 -0.039 0.000 0.624 339 A CB -1.296 17.680 19.000 -0.041 0.000 0.822 339 A HN 0.329 nan 8.150 nan 0.000 0.444 340 V N -0.012 119.857 119.914 -0.075 0.000 2.453 340 V HA -0.173 3.947 4.120 0.000 0.000 0.247 340 V C 2.286 178.338 176.094 -0.071 0.000 1.048 340 V CA 1.870 64.129 62.300 -0.069 0.000 1.049 340 V CB -0.419 31.363 31.823 -0.069 0.000 0.672 340 V HN 0.572 nan 8.190 nan 0.000 0.457 341 I N -0.022 120.492 120.570 -0.093 0.000 2.163 341 I HA -0.278 3.892 4.170 0.000 0.000 0.243 341 I C 2.528 178.592 176.117 -0.089 0.000 1.085 341 I CA 2.146 63.392 61.300 -0.089 0.000 1.347 341 I CB -0.442 37.501 38.000 -0.095 0.000 1.044 341 I HN 0.400 nan 8.210 nan 0.000 0.408 342 E N -0.048 120.131 120.200 -0.036 0.000 2.110 342 E HA -0.273 4.077 4.350 0.000 0.000 0.193 342 E C 2.217 178.782 176.600 -0.058 0.000 0.988 342 E CA 1.407 57.791 56.400 -0.025 0.000 0.804 342 E CB -0.171 29.569 29.700 0.067 0.000 0.745 342 E HN 0.350 nan 8.360 nan 0.000 0.458 343 Q N 0.507 120.275 119.800 -0.052 0.000 2.124 343 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 343 Q C 2.095 178.042 176.000 -0.089 0.000 0.977 343 Q CA 1.071 56.838 55.803 -0.061 0.000 0.850 343 Q CB -0.334 28.375 28.738 -0.049 0.000 0.901 343 Q HN 0.435 nan 8.270 nan 0.000 0.429 344 I N -0.302 120.214 120.570 -0.090 0.000 2.202 344 I HA -0.243 3.927 4.170 0.000 0.000 0.242 344 I C 2.650 178.689 176.117 -0.131 0.000 1.091 344 I CA 1.594 62.834 61.300 -0.100 0.000 1.368 344 I CB -0.343 37.619 38.000 -0.063 0.000 1.058 344 I HN 0.340 nan 8.210 nan 0.000 0.410 345 M N 0.386 119.900 119.600 -0.145 0.000 2.082 345 M HA -0.285 4.195 4.480 0.000 0.000 0.258 345 M C 2.869 179.088 176.300 -0.134 0.000 1.069 345 M CA 2.553 57.750 55.300 -0.172 0.000 1.102 345 M CB -0.694 31.709 32.600 -0.328 0.000 1.336 345 M HN 0.302 nan 8.290 nan 0.000 0.404 346 R N 1.724 122.145 120.500 -0.132 0.000 2.193 346 R HA -0.145 4.195 4.340 0.000 0.000 0.229 346 R C 1.763 177.971 176.300 -0.154 0.000 1.110 346 R CA 1.906 57.942 56.100 -0.107 0.000 0.988 346 R CB -1.591 28.665 30.300 -0.073 0.000 0.871 346 R HN 0.735 nan 8.270 nan 0.000 0.458 347 K N -0.498 119.750 120.400 -0.254 0.000 2.280 347 K HA -0.143 4.177 4.320 0.000 0.000 0.202 347 K C 0.807 177.164 176.600 -0.404 0.000 1.047 347 K CA 1.501 57.585 56.287 -0.338 0.000 0.942 347 K CB -0.028 32.235 32.500 -0.396 0.000 0.739 347 K HN 0.576 nan 8.250 nan 0.000 0.457 348 H N 0.715 119.733 119.070 -0.086 0.000 2.526 348 H HA 0.096 4.652 4.556 -0.000 0.000 0.274 348 H C 0.552 175.752 175.328 -0.213 0.000 0.999 348 H CA 0.111 56.078 56.048 -0.136 0.000 1.157 348 H CB 0.221 29.996 29.762 0.022 0.000 1.407 348 H HN 0.306 nan 8.280 nan 0.000 0.568 349 D N 0.866 121.218 120.400 -0.080 0.000 2.106 349 D HA -0.146 4.494 4.640 0.000 0.000 0.191 349 D C 2.075 178.310 176.300 -0.109 0.000 0.997 349 D CA 1.402 55.361 54.000 -0.069 0.000 0.834 349 D CB 0.045 40.815 40.800 -0.051 0.000 0.956 349 D HN 0.158 nan 8.370 nan 0.000 0.448 350 S N 0.178 115.793 115.700 -0.142 0.000 2.359 350 S HA -0.167 4.303 4.470 0.000 0.000 0.224 350 S C 2.089 176.542 174.600 -0.245 0.000 1.035 350 S CA 1.290 59.399 58.200 -0.153 0.000 1.018 350 S CB -0.361 62.757 63.200 -0.137 0.000 0.876 350 S HN 0.400 nan 8.310 nan 0.000 0.448 351 A N 1.300 123.840 122.820 -0.466 0.000 1.902 351 A HA 0.002 4.322 4.320 0.000 0.000 0.217 351 A C 2.140 179.330 177.584 -0.656 0.000 1.181 351 A CA 1.096 52.608 52.037 -0.874 0.000 0.623 351 A CB -0.730 17.073 19.000 -1.994 0.000 0.818 351 A HN 0.442 nan 8.150 nan 0.000 0.443 352 L N -0.895 120.065 121.223 -0.439 0.000 2.046 352 L HA -0.218 4.122 4.340 0.000 0.000 0.208 352 L C 3.089 179.997 176.870 0.064 0.000 1.077 352 L CA 1.150 55.967 54.840 -0.039 0.000 0.747 352 L CB -0.475 41.616 42.059 0.053 0.000 0.896 352 L HN 0.470 nan 8.230 nan 0.000 0.432 353 A N -0.383 122.436 122.820 -0.002 0.000 1.972 353 A HA -0.192 4.128 4.320 0.000 0.000 0.219 353 A C 2.258 179.870 177.584 0.047 0.000 1.169 353 A CA 2.102 54.158 52.037 0.031 0.000 0.635 353 A CB -0.700 18.300 19.000 -0.001 0.000 0.810 353 A HN 0.539 nan 8.150 nan 0.000 0.446 354 T N -4.584 109.986 114.554 0.027 0.000 3.065 354 T HA 0.118 4.468 4.350 0.000 0.000 0.252 354 T C 0.866 175.628 174.700 0.103 0.000 1.099 354 T CA 0.132 62.257 62.100 0.041 0.000 1.063 354 T CB -0.504 68.365 68.868 0.002 0.000 0.948 354 T HN 0.328 nan 8.240 nan 0.000 0.506 355 Y N 0.000 120.340 120.300 0.066 0.000 2.660 355 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 355 Y CA 0.000 58.191 58.100 0.151 0.000 1.940 355 Y CB 0.000 38.604 38.460 0.239 0.000 1.050 355 Y HN 0.000 nan 8.280 nan 0.000 0.758