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 1k6r_1_B DATA FIRST_RESID 19 DATA SEQUENCE MGSITENTSW NKEFSAEAVN GVFVLcKSSS KScATNDLAR ASKEYLPAST DATA SEQUENCE FKIPNAIIGL ETGVIKNEHQ XXXXXXXXXX XXXXXXXXTL RGAIQVSAVP DATA SEQUENCE VFQQIAREVG EVRMQKYLKK FSYGNQNISG GIDKFWLEGQ LRISAVNQVE DATA SEQUENCE FLESLYLNKL SASKENQLIV KEALVTEAAP EYLVHSKTGF SGVGTESNPG DATA SEQUENCE VAWWVGWVEK ETEVYFFAFN MDIDNESKLP LRKSIPTKIM ESEGII 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 19 M HA 0.000 nan 4.480 nan 0.000 0.227 19 M C 0.000 176.283 176.300 -0.029 0.000 1.140 19 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 19 M CB 0.000 32.580 32.600 -0.033 0.000 1.302 20 G N 0.262 109.053 108.800 -0.015 0.000 2.673 20 G HA2 0.361 4.321 3.960 -0.000 0.000 0.208 20 G HA3 0.361 4.321 3.960 -0.000 0.000 0.208 20 G C 0.126 175.026 174.900 0.000 0.000 1.128 20 G CA 0.956 46.052 45.100 -0.007 0.000 0.805 20 G HN 0.943 nan 8.290 nan 0.000 0.526 21 S N -1.393 114.311 115.700 0.007 0.000 2.578 21 S HA 0.640 5.110 4.470 -0.000 0.000 0.272 21 S C -1.587 173.024 174.600 0.019 0.000 1.145 21 S CA -0.820 57.386 58.200 0.010 0.000 0.835 21 S CB 1.888 65.093 63.200 0.009 0.000 1.104 21 S HN 0.465 nan 8.310 nan 0.000 0.458 22 I N 1.112 121.691 120.570 0.016 0.000 2.686 22 I HA 0.701 4.871 4.170 -0.000 0.000 0.295 22 I C -1.457 174.664 176.117 0.006 0.000 1.114 22 I CA -0.176 61.136 61.300 0.021 0.000 1.038 22 I CB 2.268 40.284 38.000 0.027 0.000 1.238 22 I HN 0.863 nan 8.210 nan 0.000 0.420 23 T N 5.546 120.097 114.554 -0.004 0.000 2.848 23 T HA 0.267 4.617 4.350 -0.000 0.000 0.285 23 T C -0.883 173.778 174.700 -0.066 0.000 0.995 23 T CA -0.403 61.678 62.100 -0.033 0.000 0.970 23 T CB 1.559 70.403 68.868 -0.041 0.000 0.976 23 T HN 0.610 nan 8.240 nan 0.000 0.441 24 E N 2.572 122.731 120.200 -0.068 0.000 2.259 24 E HA 0.210 4.560 4.350 -0.000 0.000 0.281 24 E C -0.364 176.143 176.600 -0.155 0.000 1.027 24 E CA -0.321 56.025 56.400 -0.090 0.000 0.838 24 E CB 0.537 30.205 29.700 -0.053 0.000 1.066 24 E HN 0.623 nan 8.360 nan 0.000 0.401 25 N N 3.356 121.904 118.700 -0.253 0.000 2.664 25 N HA 0.043 4.783 4.740 -0.000 0.000 0.257 25 N C 0.414 175.768 175.510 -0.259 0.000 1.108 25 N CA -0.143 52.695 53.050 -0.353 0.000 0.822 25 N CB 0.760 38.817 38.487 -0.717 0.000 1.199 25 N HN 0.536 nan 8.380 nan 0.000 0.529 26 T N -0.933 113.550 114.554 -0.119 0.000 2.977 26 T HA -0.168 4.182 4.350 -0.000 0.000 0.271 26 T C 2.004 176.721 174.700 0.029 0.000 1.105 26 T CA 1.380 63.463 62.100 -0.028 0.000 1.116 26 T CB -0.274 68.583 68.868 -0.017 0.000 0.878 26 T HN 0.447 nan 8.240 nan 0.000 0.509 27 S N 0.100 115.788 115.700 -0.020 0.000 2.419 27 S HA -0.129 4.341 4.470 -0.000 0.000 0.235 27 S C 1.616 176.362 174.600 0.244 0.000 1.019 27 S CA 0.507 58.745 58.200 0.065 0.000 0.982 27 S CB -0.976 62.233 63.200 0.015 0.000 0.789 27 S HN 0.662 nan 8.310 nan 0.000 0.490 28 W N 2.812 124.196 121.300 0.141 0.000 2.465 28 W HA 0.210 4.870 4.660 -0.000 0.000 0.268 28 W C 1.767 178.470 176.519 0.307 0.000 1.242 28 W CA -0.388 57.082 57.345 0.208 0.000 1.248 28 W CB -1.379 28.256 29.460 0.293 0.000 1.118 28 W HN 0.383 nan 8.180 nan 0.000 0.587 29 N N 0.958 119.931 118.700 0.455 0.000 2.417 29 N HA -0.198 4.541 4.740 -0.000 0.000 0.187 29 N C 1.725 177.446 175.510 0.351 0.000 1.027 29 N CA 1.385 54.669 53.050 0.391 0.000 0.891 29 N CB -0.399 38.189 38.487 0.169 0.000 0.956 29 N HN 0.375 nan 8.380 nan 0.000 0.442 30 K N 1.565 122.126 120.400 0.268 0.000 2.020 30 K HA -0.172 4.147 4.320 -0.000 0.000 0.212 30 K C 1.205 177.879 176.600 0.123 0.000 1.050 30 K CA 1.301 57.687 56.287 0.165 0.000 0.929 30 K CB 0.072 32.652 32.500 0.134 0.000 0.714 30 K HN -0.016 nan 8.250 nan 0.000 0.443 31 E N -0.206 120.045 120.200 0.085 0.000 2.268 31 E HA -0.142 4.208 4.350 -0.000 0.000 0.195 31 E C 1.863 178.389 176.600 -0.123 0.000 0.995 31 E CA 0.923 57.270 56.400 -0.088 0.000 0.836 31 E CB -0.159 29.389 29.700 -0.253 0.000 0.763 31 E HN 0.387 nan 8.360 nan 0.000 0.491 32 F N 0.693 120.676 119.950 0.055 0.000 2.219 32 F HA -0.025 4.501 4.527 -0.000 0.000 0.294 32 F C 2.597 178.422 175.800 0.042 0.000 1.086 32 F CA 0.775 58.814 58.000 0.065 0.000 1.330 32 F CB -0.210 38.845 39.000 0.093 0.000 1.047 32 F HN -0.122 nan 8.300 nan 0.000 0.495 33 S N 0.031 115.868 115.700 0.227 0.000 2.383 33 S HA -0.135 4.335 4.470 -0.000 0.000 0.227 33 S C 2.346 176.990 174.600 0.074 0.000 1.026 33 S CA 0.912 59.190 58.200 0.129 0.000 0.981 33 S CB -0.650 62.613 63.200 0.104 0.000 0.818 33 S HN 0.339 nan 8.310 nan 0.000 0.472 34 A N 1.778 124.628 122.820 0.050 0.000 1.917 34 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 34 A C 1.838 179.421 177.584 -0.002 0.000 1.182 34 A CA 1.420 53.463 52.037 0.011 0.000 0.633 34 A CB -0.322 18.667 19.000 -0.017 0.000 0.819 34 A HN 0.372 nan 8.150 nan 0.000 0.448 35 E N -1.209 118.988 120.200 -0.004 0.000 2.479 35 E HA 0.360 4.710 4.350 -0.000 0.000 0.193 35 E C 0.604 177.218 176.600 0.024 0.000 1.049 35 E CA 0.582 56.974 56.400 -0.013 0.000 0.870 35 E CB -0.283 29.388 29.700 -0.049 0.000 0.944 35 E HN 0.869 nan 8.360 nan 0.000 0.492 36 A N 0.576 123.427 122.820 0.052 0.000 2.416 36 A HA -0.162 4.158 4.320 -0.000 0.000 0.293 36 A C -0.055 177.579 177.584 0.083 0.000 1.452 36 A CA 0.545 52.620 52.037 0.063 0.000 0.738 36 A CB -1.950 17.073 19.000 0.038 0.000 1.123 36 A HN 0.052 nan 8.150 nan 0.000 0.389 37 V N 2.522 122.522 119.914 0.144 0.000 2.709 37 V HA 0.451 4.571 4.120 -0.000 0.000 0.308 37 V C -0.135 176.108 176.094 0.248 0.000 1.062 37 V CA -1.100 61.311 62.300 0.186 0.000 0.901 37 V CB 2.169 34.118 31.823 0.209 0.000 1.003 37 V HN 0.667 nan 8.190 nan 0.000 0.425 38 N N 3.149 121.930 118.700 0.134 0.000 2.426 38 N HA 0.728 5.467 4.740 -0.000 0.000 0.257 38 N C 0.082 175.588 175.510 -0.006 0.000 1.002 38 N CA 0.180 53.252 53.050 0.036 0.000 0.942 38 N CB 2.115 40.601 38.487 -0.001 0.000 1.112 38 N HN 1.020 nan 8.380 nan 0.000 0.499 39 G N -0.314 108.402 108.800 -0.140 0.000 2.488 39 G HA2 0.463 4.423 3.960 -0.000 0.000 0.301 39 G HA3 0.463 4.423 3.960 -0.000 0.000 0.301 39 G C -1.829 172.787 174.900 -0.474 0.000 1.339 39 G CA -0.340 44.630 45.100 -0.216 0.000 0.803 39 G HN 0.362 nan 8.290 nan 0.000 0.482 40 V N -0.596 119.115 119.914 -0.338 0.000 3.007 40 V HA 0.883 5.003 4.120 -0.000 0.000 0.311 40 V C -1.947 174.285 176.094 0.229 0.000 1.120 40 V CA -0.984 61.246 62.300 -0.117 0.000 0.980 40 V CB 1.989 33.765 31.823 -0.079 0.000 1.033 40 V HN 1.085 nan 8.190 nan 0.000 0.429 41 F N 5.086 125.229 119.950 0.321 0.000 2.539 41 F HA 0.798 5.325 4.527 -0.000 0.000 0.318 41 F C -0.962 175.094 175.800 0.427 0.000 1.135 41 F CA -0.702 57.566 58.000 0.447 0.000 0.915 41 F CB 2.064 41.353 39.000 0.481 0.000 1.176 41 F HN 0.345 nan 8.300 nan 0.000 0.440 42 V N 7.159 126.946 119.914 -0.211 0.000 2.444 42 V HA 0.522 4.642 4.120 -0.000 0.000 0.294 42 V C -1.235 174.624 176.094 -0.392 0.000 1.022 42 V CA -0.712 61.519 62.300 -0.116 0.000 0.850 42 V CB 1.494 33.354 31.823 0.062 0.000 0.992 42 V HN 0.631 nan 8.190 nan 0.000 0.426 43 L N 6.243 127.377 121.223 -0.149 0.000 2.372 43 L HA 0.740 5.080 4.340 -0.000 0.000 0.274 43 L C -0.665 176.332 176.870 0.211 0.000 0.988 43 L CA 0.140 54.974 54.840 -0.010 0.000 0.833 43 L CB 1.298 43.400 42.059 0.072 0.000 1.236 43 L HN 0.771 nan 8.230 nan 0.000 0.410 44 c N 3.876 122.629 118.600 0.254 0.000 2.417 44 c HA 0.535 5.104 4.570 -0.000 0.000 0.324 44 c C -0.072 174.181 174.090 0.272 0.000 1.240 44 c CA -1.082 55.397 56.329 0.251 0.000 1.632 44 c CB 1.385 44.027 42.510 0.219 0.000 2.241 44 c HN 0.806 nan 8.230 nan 0.000 0.499 45 K N 1.738 122.247 120.400 0.181 0.000 2.234 45 K HA 0.232 4.552 4.320 -0.000 0.000 0.277 45 K C 1.098 177.697 176.600 -0.001 0.000 1.038 45 K CA -0.047 56.245 56.287 0.008 0.000 0.888 45 K CB 0.989 33.517 32.500 0.046 0.000 1.091 45 K HN 0.763 nan 8.250 nan 0.000 0.467 46 S N 2.481 118.145 115.700 -0.060 0.000 2.368 46 S HA -0.167 4.302 4.470 -0.000 0.000 0.225 46 S C 1.732 176.328 174.600 -0.008 0.000 1.030 46 S CA 2.141 60.361 58.200 0.033 0.000 0.999 46 S CB -0.191 63.026 63.200 0.028 0.000 0.844 46 S HN 0.817 nan 8.310 nan 0.000 0.459 47 S N 1.670 117.336 115.700 -0.057 0.000 2.343 47 S HA -0.117 4.353 4.470 -0.000 0.000 0.219 47 S C 2.047 176.644 174.600 -0.005 0.000 1.033 47 S CA 1.704 59.888 58.200 -0.027 0.000 1.014 47 S CB -1.198 61.979 63.200 -0.037 0.000 0.915 47 S HN 0.734 nan 8.310 nan 0.000 0.435 48 S N 0.420 116.120 115.700 0.000 0.000 2.562 48 S HA 0.255 4.725 4.470 -0.000 0.000 0.221 48 S C 0.757 175.368 174.600 0.018 0.000 0.975 48 S CA 0.562 58.771 58.200 0.016 0.000 0.918 48 S CB -0.460 62.757 63.200 0.030 0.000 0.772 48 S HN 0.349 nan 8.310 nan 0.000 0.531 49 K N 1.390 121.801 120.400 0.018 0.000 3.048 49 K HA -0.151 4.168 4.320 -0.000 0.000 0.274 49 K C -0.038 176.577 176.600 0.025 0.000 1.098 49 K CA 0.912 57.209 56.287 0.016 0.000 0.807 49 K CB -2.408 30.093 32.500 0.000 0.000 1.217 49 K HN 0.845 nan 8.250 nan 0.000 0.477 50 S N -1.669 114.056 115.700 0.043 0.000 2.537 50 S HA 0.776 5.246 4.470 -0.000 0.000 0.301 50 S C 0.370 175.019 174.600 0.082 0.000 1.092 50 S CA -0.702 57.529 58.200 0.050 0.000 1.048 50 S CB 2.194 65.421 63.200 0.045 0.000 1.053 50 S HN 0.213 nan 8.310 nan 0.000 0.501 51 c N 1.221 119.867 118.600 0.076 0.000 2.595 51 c HA 1.024 5.594 4.570 -0.000 0.000 0.338 51 c C 0.401 174.549 174.090 0.096 0.000 1.219 51 c CA -0.479 55.914 56.329 0.107 0.000 1.811 51 c CB 1.022 43.586 42.510 0.090 0.000 2.313 51 c HN 1.180 nan 8.230 nan 0.000 0.499 52 A N 0.664 123.571 122.820 0.145 0.000 2.449 52 A HA 0.897 5.217 4.320 -0.000 0.000 0.302 52 A C -0.693 177.001 177.584 0.184 0.000 1.048 52 A CA -0.254 51.828 52.037 0.075 0.000 0.708 52 A CB 1.801 20.815 19.000 0.023 0.000 1.274 52 A HN 0.904 nan 8.150 nan 0.000 0.410 53 T N 0.024 114.608 114.554 0.049 0.000 2.889 53 T HA 0.345 4.694 4.350 -0.000 0.000 0.315 53 T C 0.485 175.253 174.700 0.112 0.000 1.291 53 T CA -0.053 62.194 62.100 0.245 0.000 1.028 53 T CB 1.020 69.993 68.868 0.175 0.000 1.235 53 T HN 0.836 nan 8.240 nan 0.000 0.491 54 N N 2.125 121.024 118.700 0.333 0.000 2.457 54 N HA 0.001 4.741 4.740 -0.000 0.000 0.180 54 N C -0.162 175.367 175.510 0.031 0.000 1.050 54 N CA 0.468 53.630 53.050 0.187 0.000 0.906 54 N CB 0.352 39.038 38.487 0.331 0.000 0.968 54 N HN 0.652 nan 8.380 nan 0.000 0.445 55 D N 0.091 120.507 120.400 0.028 0.000 2.354 55 D HA 0.162 4.801 4.640 -0.000 0.000 0.230 55 D C 0.849 177.153 176.300 0.006 0.000 1.361 55 D CA -0.369 53.620 54.000 -0.017 0.000 0.992 55 D CB 1.070 41.825 40.800 -0.076 0.000 1.409 55 D HN -0.123 nan 8.370 nan 0.000 0.573 56 L N 2.207 123.432 121.223 0.004 0.000 2.012 56 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 56 L C 2.613 179.491 176.870 0.012 0.000 1.073 56 L CA 1.869 56.716 54.840 0.012 0.000 0.748 56 L CB -0.315 41.745 42.059 0.002 0.000 0.891 56 L HN 0.460 nan 8.230 nan 0.000 0.431 57 A N -0.061 122.760 122.820 0.001 0.000 1.865 57 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 57 A C 2.420 180.011 177.584 0.011 0.000 1.191 57 A CA 2.042 54.080 52.037 0.001 0.000 0.623 57 A CB -0.652 18.344 19.000 -0.007 0.000 0.826 57 A HN 0.352 nan 8.150 nan 0.000 0.444 58 R N -0.594 119.914 120.500 0.013 0.000 2.189 58 R HA 0.000 4.340 4.340 -0.000 0.000 0.223 58 R C 2.186 178.531 176.300 0.075 0.000 1.092 58 R CA 1.029 57.156 56.100 0.045 0.000 0.989 58 R CB -0.327 29.976 30.300 0.005 0.000 0.876 58 R HN 0.478 nan 8.270 nan 0.000 0.457 59 A N -0.250 122.605 122.820 0.058 0.000 1.972 59 A HA -0.094 4.225 4.320 -0.000 0.000 0.219 59 A C 1.911 179.553 177.584 0.097 0.000 1.169 59 A CA 1.742 53.831 52.037 0.086 0.000 0.635 59 A CB -0.119 18.928 19.000 0.078 0.000 0.810 59 A HN 0.329 nan 8.150 nan 0.000 0.446 60 S N -0.691 115.047 115.700 0.063 0.000 2.535 60 S HA 0.127 4.597 4.470 -0.000 0.000 0.214 60 S C 0.577 175.191 174.600 0.023 0.000 0.980 60 S CA -0.179 58.049 58.200 0.046 0.000 0.907 60 S CB 0.097 63.310 63.200 0.022 0.000 0.790 60 S HN 0.513 nan 8.310 nan 0.000 0.510 61 K N 2.539 122.949 120.400 0.017 0.000 2.350 61 K HA 0.140 4.459 4.320 -0.000 0.000 0.279 61 K C -0.267 176.240 176.600 -0.156 0.000 1.027 61 K CA 0.328 56.545 56.287 -0.116 0.000 0.969 61 K CB 0.476 32.885 32.500 -0.151 0.000 0.954 61 K HN 0.352 nan 8.250 nan 0.000 0.474 62 E N 3.001 123.046 120.200 -0.259 0.000 2.156 62 E HA 0.210 4.560 4.350 -0.000 0.000 0.279 62 E C -0.968 175.471 176.600 -0.268 0.000 0.965 62 E CA -0.446 55.887 56.400 -0.111 0.000 0.789 62 E CB 0.851 30.530 29.700 -0.035 0.000 1.098 62 E HN 0.353 nan 8.360 nan 0.000 0.397 63 Y N 0.558 120.995 120.300 0.228 0.000 2.659 63 Y HA 0.302 4.852 4.550 -0.000 0.000 0.333 63 Y C 0.265 176.386 175.900 0.367 0.000 1.064 63 Y CA -1.212 57.030 58.100 0.237 0.000 1.141 63 Y CB 1.036 39.576 38.460 0.132 0.000 1.316 63 Y HN 0.359 nan 8.280 nan 0.000 0.509 64 L N 4.965 126.491 121.223 0.505 0.000 2.513 64 L HA 0.058 4.398 4.340 -0.000 0.000 0.272 64 L C -1.383 175.837 176.870 0.584 0.000 1.187 64 L CA -1.226 53.861 54.840 0.412 0.000 0.895 64 L CB 1.202 43.435 42.059 0.290 0.000 1.147 64 L HN 0.502 nan 8.230 nan 0.000 0.483 65 P HA -0.106 nan 4.420 nan 0.000 0.222 65 P C 0.740 178.171 177.300 0.218 0.000 1.153 65 P CA 1.298 64.506 63.100 0.181 0.000 0.798 65 P CB 0.244 32.105 31.700 0.267 0.000 0.796 66 A N 0.236 123.267 122.820 0.352 0.000 5.695 66 A HA -0.295 4.025 4.320 -0.000 0.000 0.297 66 A C 1.965 179.792 177.584 0.406 0.000 1.947 66 A CA 1.924 54.179 52.037 0.363 0.000 0.717 66 A CB -2.438 16.769 19.000 0.346 0.000 1.252 66 A HN 0.215 nan 8.150 nan 0.000 0.378 67 S N -0.138 115.754 115.700 0.320 0.000 2.402 67 S HA -0.191 4.279 4.470 -0.000 0.000 0.233 67 S C 1.972 176.638 174.600 0.110 0.000 1.030 67 S CA 2.701 61.038 58.200 0.228 0.000 1.003 67 S CB -0.896 62.436 63.200 0.219 0.000 0.813 67 S HN 1.870 nan 8.310 nan 0.000 0.477 68 T N -0.822 113.789 114.554 0.095 0.000 3.025 68 T HA -0.042 4.308 4.350 -0.000 0.000 0.270 68 T C 1.314 176.003 174.700 -0.018 0.000 1.126 68 T CA 0.581 62.678 62.100 -0.004 0.000 1.105 68 T CB -0.600 68.159 68.868 -0.182 0.000 0.884 68 T HN 0.357 nan 8.240 nan 0.000 0.522 69 F N 1.882 121.750 119.950 -0.136 0.000 2.604 69 F HA 0.290 4.816 4.527 -0.000 0.000 0.298 69 F C 2.021 177.533 175.800 -0.482 0.000 1.131 69 F CA 0.177 58.002 58.000 -0.292 0.000 1.457 69 F CB -0.228 38.539 39.000 -0.388 0.000 1.095 69 F HN 0.051 nan 8.300 nan 0.000 0.574 70 K N 0.312 120.392 120.400 -0.532 0.000 2.209 70 K HA -0.159 4.160 4.320 -0.000 0.000 0.204 70 K C 2.008 178.280 176.600 -0.548 0.000 1.048 70 K CA 1.507 57.336 56.287 -0.764 0.000 0.940 70 K CB -0.223 31.800 32.500 -0.796 0.000 0.729 70 K HN 0.379 nan 8.250 nan 0.000 0.451 71 I N 1.649 122.014 120.570 -0.341 0.000 2.090 71 I HA -0.223 3.947 4.170 -0.000 0.000 0.236 71 I C -0.723 175.282 176.117 -0.188 0.000 1.064 71 I CA 1.235 62.451 61.300 -0.139 0.000 1.324 71 I CB -1.300 36.749 38.000 0.080 0.000 1.044 71 I HN 0.090 nan 8.210 nan 0.000 0.399 72 P HA -0.164 nan 4.420 nan 0.000 0.218 72 P C 1.101 178.133 177.300 -0.446 0.000 1.149 72 P CA 1.734 64.644 63.100 -0.317 0.000 0.817 72 P CB -0.341 30.879 31.700 -0.799 0.000 0.785 73 N N 0.157 118.329 118.700 -0.881 0.000 2.058 73 N HA -0.151 4.588 4.740 -0.000 0.000 0.191 73 N C 1.981 177.387 175.510 -0.173 0.000 1.037 73 N CA 1.283 53.958 53.050 -0.626 0.000 0.848 73 N CB -0.291 37.730 38.487 -0.777 0.000 1.021 73 N HN -0.032 nan 8.380 nan 0.000 0.422 74 A N 1.230 124.005 122.820 -0.075 0.000 1.908 74 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 74 A C 2.112 179.692 177.584 -0.007 0.000 1.181 74 A CA 1.129 53.224 52.037 0.097 0.000 0.627 74 A CB -0.719 18.355 19.000 0.124 0.000 0.818 74 A HN 0.360 nan 8.150 nan 0.000 0.445 75 I N -0.405 120.137 120.570 -0.048 0.000 2.179 75 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 75 I C 2.277 178.333 176.117 -0.101 0.000 1.088 75 I CA 1.457 62.729 61.300 -0.047 0.000 1.357 75 I CB -0.385 37.596 38.000 -0.033 0.000 1.051 75 I HN 0.301 nan 8.210 nan 0.000 0.409 76 I N 0.767 121.251 120.570 -0.144 0.000 2.286 76 I HA -0.192 3.978 4.170 -0.000 0.000 0.248 76 I C 2.679 178.666 176.117 -0.217 0.000 1.115 76 I CA 1.508 62.592 61.300 -0.361 0.000 1.392 76 I CB -0.885 36.947 38.000 -0.281 0.000 1.065 76 I HN 0.263 nan 8.210 nan 0.000 0.418 77 G N 1.075 109.814 108.800 -0.102 0.000 2.422 77 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.218 77 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.218 77 G C 1.716 176.579 174.900 -0.062 0.000 1.146 77 G CA 0.531 45.596 45.100 -0.058 0.000 0.769 77 G HN 0.261 nan 8.290 nan 0.000 0.547 78 L N -0.344 120.839 121.223 -0.066 0.000 2.072 78 L HA 0.053 4.392 4.340 -0.000 0.000 0.205 78 L C 2.765 179.601 176.870 -0.056 0.000 1.079 78 L CA 1.064 55.872 54.840 -0.053 0.000 0.752 78 L CB -0.266 41.766 42.059 -0.046 0.000 0.906 78 L HN 0.147 nan 8.230 nan 0.000 0.436 79 E N 0.124 120.266 120.200 -0.096 0.000 2.153 79 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 79 E C 1.964 178.553 176.600 -0.020 0.000 0.988 79 E CA 1.708 58.060 56.400 -0.080 0.000 0.811 79 E CB -0.087 29.485 29.700 -0.213 0.000 0.746 79 E HN 0.473 nan 8.360 nan 0.000 0.466 80 T N -3.957 110.575 114.554 -0.037 0.000 3.129 80 T HA 0.269 4.618 4.350 -0.000 0.000 0.251 80 T C 1.530 176.242 174.700 0.020 0.000 1.117 80 T CA 0.530 62.651 62.100 0.035 0.000 1.034 80 T CB 0.154 69.053 68.868 0.053 0.000 0.968 80 T HN 0.257 nan 8.240 nan 0.000 0.526 81 G N 0.683 109.482 108.800 -0.002 0.000 2.189 81 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.267 81 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.267 81 G C 0.964 175.859 174.900 -0.008 0.000 0.975 81 G CA 0.348 45.446 45.100 -0.003 0.000 0.644 81 G HN 0.543 nan 8.290 nan 0.000 0.537 82 V N 0.483 120.392 119.914 -0.008 0.000 2.469 82 V HA 0.030 4.150 4.120 -0.000 0.000 0.251 82 V C 1.685 177.761 176.094 -0.031 0.000 1.064 82 V CA 1.878 64.171 62.300 -0.012 0.000 1.066 82 V CB -0.205 31.614 31.823 -0.005 0.000 0.667 82 V HN 0.530 nan 8.190 nan 0.000 0.461 83 I N 0.192 120.738 120.570 -0.040 0.000 2.336 83 I HA 0.233 4.403 4.170 -0.000 0.000 0.292 83 I C 1.089 177.184 176.117 -0.037 0.000 0.991 83 I CA -0.407 60.862 61.300 -0.052 0.000 1.227 83 I CB 1.631 39.593 38.000 -0.063 0.000 1.366 83 I HN -0.040 nan 8.210 nan 0.000 0.466 84 K N 6.411 126.791 120.400 -0.032 0.000 1.970 84 K HA -0.162 4.158 4.320 -0.000 0.000 0.225 84 K C 0.088 176.670 176.600 -0.030 0.000 1.045 84 K CA 2.078 58.351 56.287 -0.023 0.000 1.002 84 K CB 0.060 32.553 32.500 -0.012 0.000 0.743 84 K HN 0.901 nan 8.250 nan 0.000 0.445 85 N N -2.085 116.595 118.700 -0.034 0.000 3.106 85 N HA 0.046 4.786 4.740 -0.000 0.000 0.253 85 N C -0.219 175.252 175.510 -0.064 0.000 1.506 85 N CA -0.245 52.765 53.050 -0.065 0.000 0.876 85 N CB 0.406 38.835 38.487 -0.098 0.000 1.452 85 N HN 0.157 nan 8.380 nan 0.000 0.542 86 E N -0.255 119.869 120.200 -0.126 0.000 2.333 86 E HA -0.284 4.066 4.350 -0.000 0.000 0.200 86 E C 0.111 176.750 176.600 0.065 0.000 1.010 86 E CA 1.714 58.072 56.400 -0.071 0.000 0.841 86 E CB -0.552 29.071 29.700 -0.129 0.000 0.757 86 E HN 0.804 nan 8.360 nan 0.000 0.508 87 H N -0.092 118.980 119.070 0.003 0.000 2.654 87 H HA 0.124 4.680 4.556 -0.000 0.000 0.264 87 H C 1.180 176.506 175.328 -0.004 0.000 0.954 87 H CA -0.189 55.860 56.048 0.002 0.000 1.199 87 H CB 0.437 30.200 29.762 0.002 0.000 1.446 87 H HN 0.138 nan 8.280 nan 0.000 0.516 108 L N 1.335 122.600 121.223 0.070 0.000 2.013 108 L HA 0.099 4.439 4.340 -0.000 0.000 0.212 108 L C 2.790 179.731 176.870 0.119 0.000 1.073 108 L CA 2.386 57.275 54.840 0.081 0.000 0.753 108 L CB -0.791 41.311 42.059 0.071 0.000 0.890 108 L HN 0.864 nan 8.230 nan 0.000 0.432 109 R N -0.890 119.671 120.500 0.102 0.000 2.120 109 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 109 R C 2.140 178.500 176.300 0.100 0.000 1.123 109 R CA 1.348 57.507 56.100 0.097 0.000 0.975 109 R CB -0.695 29.651 30.300 0.076 0.000 0.866 109 R HN 0.556 nan 8.270 nan 0.000 0.446 110 G N -0.271 108.583 108.800 0.090 0.000 2.408 110 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 110 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 110 G C 1.473 176.445 174.900 0.120 0.000 1.150 110 G CA 0.602 45.753 45.100 0.085 0.000 0.776 110 G HN 0.457 nan 8.290 nan 0.000 0.542 111 A N 0.551 123.460 122.820 0.147 0.000 1.969 111 A HA 0.143 4.463 4.320 -0.000 0.000 0.218 111 A C 2.299 180.148 177.584 0.441 0.000 1.169 111 A CA 1.043 53.226 52.037 0.243 0.000 0.635 111 A CB -0.233 18.838 19.000 0.118 0.000 0.810 111 A HN 0.393 nan 8.150 nan 0.000 0.445 112 I N -1.341 119.412 120.570 0.305 0.000 3.030 112 I HA -0.102 4.067 4.170 -0.000 0.000 0.270 112 I C 2.449 178.635 176.117 0.115 0.000 1.211 112 I CA 0.488 61.891 61.300 0.171 0.000 1.479 112 I CB -0.085 37.981 38.000 0.109 0.000 1.105 112 I HN 0.305 nan 8.210 nan 0.000 0.447 113 Q N 0.558 120.431 119.800 0.121 0.000 2.205 113 Q HA 0.158 4.498 4.340 -0.000 0.000 0.193 113 Q C 1.152 177.210 176.000 0.096 0.000 0.995 113 Q CA 0.636 56.496 55.803 0.095 0.000 0.842 113 Q CB -0.347 28.436 28.738 0.076 0.000 0.941 113 Q HN 0.149 nan 8.270 nan 0.000 0.515 114 V N 4.075 124.043 119.914 0.090 0.000 2.358 114 V HA -0.104 4.015 4.120 -0.000 0.000 0.234 114 V C 1.215 177.370 176.094 0.102 0.000 1.239 114 V CA 0.589 62.938 62.300 0.081 0.000 1.343 114 V CB -2.367 29.496 31.823 0.066 0.000 1.377 114 V HN 0.577 nan 8.190 nan 0.000 0.487 115 S N 3.715 119.480 115.700 0.109 0.000 4.029 115 S HA -0.280 4.190 4.470 -0.000 0.000 0.538 115 S C 1.137 175.831 174.600 0.156 0.000 1.017 115 S CA 0.934 59.210 58.200 0.128 0.000 3.445 115 S CB -1.077 62.186 63.200 0.106 0.000 2.294 115 S HN 2.654 nan 8.310 nan 0.000 0.633 116 A N -1.776 121.127 122.820 0.138 0.000 2.874 116 A HA 0.057 4.376 4.320 -0.000 0.000 0.286 116 A C 0.998 178.699 177.584 0.195 0.000 1.410 116 A CA 0.742 52.862 52.037 0.139 0.000 0.730 116 A CB -2.356 16.717 19.000 0.121 0.000 1.077 116 A HN 1.790 nan 8.150 nan 0.000 0.439 117 V N 1.301 121.326 119.914 0.184 0.000 2.282 117 V HA -0.254 3.866 4.120 -0.000 0.000 0.249 117 V C 0.818 177.052 176.094 0.234 0.000 1.057 117 V CA 2.502 64.937 62.300 0.225 0.000 1.032 117 V CB -1.487 30.429 31.823 0.155 0.000 0.645 117 V HN 0.765 nan 8.190 nan 0.000 0.447 118 P HA -0.131 nan 4.420 nan 0.000 0.218 118 P C 1.802 179.177 177.300 0.124 0.000 1.146 118 P CA 1.343 64.517 63.100 0.123 0.000 0.813 118 P CB -0.114 31.632 31.700 0.077 0.000 0.778 119 V N -0.950 119.034 119.914 0.117 0.000 2.287 119 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 119 V C 2.370 178.422 176.094 -0.071 0.000 1.053 119 V CA 1.845 64.146 62.300 0.001 0.000 1.027 119 V CB -1.434 30.360 31.823 -0.049 0.000 0.646 119 V HN -0.035 nan 8.190 nan 0.000 0.447 120 F N -0.219 119.807 119.950 0.128 0.000 2.615 120 F HA 0.002 4.529 4.527 -0.000 0.000 0.297 120 F C 2.455 178.402 175.800 0.246 0.000 1.124 120 F CA 0.738 58.818 58.000 0.133 0.000 1.451 120 F CB -0.219 38.845 39.000 0.108 0.000 1.103 120 F HN 0.152 nan 8.300 nan 0.000 0.569 121 Q N -0.447 119.605 119.800 0.420 0.000 2.230 121 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 121 Q C 2.016 178.154 176.000 0.230 0.000 0.963 121 Q CA 1.046 57.075 55.803 0.377 0.000 0.866 121 Q CB -0.145 28.717 28.738 0.205 0.000 0.931 121 Q HN 0.324 nan 8.270 nan 0.000 0.452 122 Q N 1.369 121.255 119.800 0.143 0.000 2.016 122 Q HA -0.130 4.210 4.340 -0.000 0.000 0.200 122 Q C 1.786 177.829 176.000 0.072 0.000 0.978 122 Q CA 1.540 57.389 55.803 0.077 0.000 0.833 122 Q CB -0.211 28.540 28.738 0.021 0.000 0.895 122 Q HN 0.394 nan 8.270 nan 0.000 0.427 123 I N 0.514 121.108 120.570 0.039 0.000 2.208 123 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 123 I C 2.294 178.476 176.117 0.108 0.000 1.097 123 I CA 1.130 62.445 61.300 0.025 0.000 1.363 123 I CB -0.640 37.330 38.000 -0.051 0.000 1.051 123 I HN 0.323 nan 8.210 nan 0.000 0.413 124 A N 0.877 123.814 122.820 0.194 0.000 1.877 124 A HA -0.206 4.114 4.320 -0.000 0.000 0.216 124 A C 2.434 180.155 177.584 0.229 0.000 1.186 124 A CA 1.493 53.692 52.037 0.271 0.000 0.620 124 A CB -0.602 18.665 19.000 0.444 0.000 0.822 124 A HN 0.296 nan 8.150 nan 0.000 0.443 125 R N -0.381 120.233 120.500 0.190 0.000 2.096 125 R HA -0.183 4.157 4.340 -0.000 0.000 0.240 125 R C 2.156 178.521 176.300 0.109 0.000 1.139 125 R CA 1.855 58.039 56.100 0.140 0.000 0.952 125 R CB -0.407 29.956 30.300 0.106 0.000 0.854 125 R HN 0.693 nan 8.270 nan 0.000 0.436 126 E N -0.023 120.231 120.200 0.090 0.000 2.106 126 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 126 E C 2.067 178.712 176.600 0.075 0.000 0.984 126 E CA 1.042 57.482 56.400 0.066 0.000 0.806 126 E CB 0.059 29.785 29.700 0.044 0.000 0.750 126 E HN 0.112 nan 8.360 nan 0.000 0.458 127 V N 0.440 120.412 119.914 0.096 0.000 2.295 127 V HA -0.119 4.001 4.120 -0.000 0.000 0.246 127 V C 1.133 177.292 176.094 0.109 0.000 1.049 127 V CA 1.395 63.758 62.300 0.105 0.000 1.024 127 V CB -0.945 30.956 31.823 0.130 0.000 0.648 127 V HN 0.533 nan 8.190 nan 0.000 0.447 128 G N -0.496 108.378 108.800 0.123 0.000 2.705 128 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.686 128 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.686 128 G C 0.276 175.238 174.900 0.103 0.000 1.285 128 G CA 0.194 45.356 45.100 0.103 0.000 0.800 128 G HN 0.379 nan 8.290 nan 0.000 0.611 129 E N -0.277 119.969 120.200 0.077 0.000 2.106 129 E HA -0.062 4.288 4.350 -0.000 0.000 0.192 129 E C 2.544 179.147 176.600 0.006 0.000 0.984 129 E CA 1.794 58.217 56.400 0.039 0.000 0.806 129 E CB -0.055 29.658 29.700 0.022 0.000 0.750 129 E HN 0.512 nan 8.360 nan 0.000 0.458 130 V N 1.077 120.995 119.914 0.008 0.000 2.261 130 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 130 V C 2.485 178.563 176.094 -0.026 0.000 1.047 130 V CA 2.179 64.470 62.300 -0.015 0.000 1.015 130 V CB -0.511 31.305 31.823 -0.012 0.000 0.642 130 V HN 0.267 nan 8.190 nan 0.000 0.446 131 R N -0.914 119.592 120.500 0.009 0.000 2.066 131 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 131 R C 2.304 178.645 176.300 0.068 0.000 1.131 131 R CA 1.743 57.856 56.100 0.022 0.000 0.955 131 R CB -0.503 29.861 30.300 0.107 0.000 0.851 131 R HN 0.386 nan 8.270 nan 0.000 0.432 132 M N 1.303 120.966 119.600 0.105 0.000 2.082 132 M HA -0.260 4.220 4.480 -0.000 0.000 0.258 132 M C 2.202 178.512 176.300 0.016 0.000 1.069 132 M CA 1.865 57.236 55.300 0.119 0.000 1.102 132 M CB -0.319 32.368 32.600 0.146 0.000 1.336 132 M HN -0.047 nan 8.290 nan 0.000 0.404 133 Q N 0.141 119.913 119.800 -0.046 0.000 2.124 133 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 133 Q C 2.043 177.979 176.000 -0.106 0.000 0.977 133 Q CA 2.283 58.032 55.803 -0.089 0.000 0.850 133 Q CB -0.384 28.301 28.738 -0.088 0.000 0.901 133 Q HN 0.665 nan 8.270 nan 0.000 0.429 134 K N -1.371 118.941 120.400 -0.146 0.000 2.057 134 K HA -0.166 4.153 4.320 -0.000 0.000 0.206 134 K C 1.667 178.056 176.600 -0.353 0.000 1.050 134 K CA 1.260 57.398 56.287 -0.248 0.000 0.935 134 K CB -0.206 32.097 32.500 -0.328 0.000 0.715 134 K HN 0.252 nan 8.250 nan 0.000 0.439 135 Y N 1.265 121.389 120.300 -0.292 0.000 2.200 135 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 135 Y C 2.017 177.474 175.900 -0.738 0.000 1.137 135 Y CA 1.032 58.754 58.100 -0.631 0.000 1.163 135 Y CB -0.151 37.865 38.460 -0.740 0.000 0.988 135 Y HN 0.003 nan 8.280 nan 0.000 0.518 136 L N -0.033 121.059 121.223 -0.219 0.000 2.131 136 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 136 L C 2.462 179.362 176.870 0.050 0.000 1.092 136 L CA 1.542 56.369 54.840 -0.022 0.000 0.759 136 L CB -0.448 41.651 42.059 0.065 0.000 0.903 136 L HN 0.196 nan 8.230 nan 0.000 0.435 137 K N 0.740 121.120 120.400 -0.033 0.000 2.062 137 K HA -0.157 4.162 4.320 -0.000 0.000 0.205 137 K C 2.104 178.724 176.600 0.033 0.000 1.051 137 K CA 1.108 57.394 56.287 -0.001 0.000 0.941 137 K CB 0.137 32.608 32.500 -0.048 0.000 0.719 137 K HN 0.179 nan 8.250 nan 0.000 0.440 138 K N -0.253 120.132 120.400 -0.025 0.000 2.097 138 K HA -0.104 4.216 4.320 -0.000 0.000 0.206 138 K C 1.881 178.681 176.600 0.333 0.000 1.049 138 K CA 1.210 57.544 56.287 0.077 0.000 0.933 138 K CB -0.107 32.395 32.500 0.004 0.000 0.717 138 K HN 0.128 nan 8.250 nan 0.000 0.442 139 F N 0.810 120.870 119.950 0.184 0.000 2.558 139 F HA 0.051 4.577 4.527 -0.000 0.000 0.298 139 F C 1.248 177.191 175.800 0.237 0.000 1.119 139 F CA 0.093 58.253 58.000 0.267 0.000 1.451 139 F CB -0.749 38.458 39.000 0.344 0.000 1.091 139 F HN -0.082 nan 8.300 nan 0.000 0.563 140 S N -0.473 115.428 115.700 0.334 0.000 3.706 140 S HA -0.309 4.160 4.470 -0.000 0.000 0.363 140 S C -0.137 174.589 174.600 0.209 0.000 0.999 140 S CA -0.082 58.243 58.200 0.208 0.000 1.143 140 S CB -2.364 60.929 63.200 0.155 0.000 0.902 140 S HN 0.407 nan 8.310 nan 0.000 0.476 141 Y N 1.975 122.338 120.300 0.105 0.000 2.504 141 Y HA 0.463 5.013 4.550 -0.000 0.000 0.351 141 Y C 1.318 177.233 175.900 0.026 0.000 0.988 141 Y CA 1.223 59.330 58.100 0.012 0.000 1.239 141 Y CB 0.123 38.586 38.460 0.005 0.000 1.128 141 Y HN 0.793 nan 8.280 nan 0.000 0.525 142 G N 4.893 113.558 108.800 -0.226 0.000 2.594 142 G HA2 -0.477 3.483 3.960 -0.000 0.000 0.297 142 G HA3 -0.477 3.483 3.960 -0.000 0.000 0.297 142 G C 0.705 175.605 174.900 0.001 0.000 1.273 142 G CA 0.690 45.719 45.100 -0.118 0.000 0.974 142 G HN 0.930 nan 8.290 nan 0.000 0.552 143 N N 0.738 119.454 118.700 0.026 0.000 2.461 143 N HA 0.081 4.821 4.740 -0.000 0.000 0.188 143 N C 1.090 176.620 175.510 0.033 0.000 1.134 143 N CA 1.300 54.365 53.050 0.025 0.000 0.878 143 N CB -0.004 38.494 38.487 0.018 0.000 0.972 143 N HN 0.988 nan 8.380 nan 0.000 0.456 144 Q N -1.114 118.727 119.800 0.069 0.000 2.457 144 Q HA -0.212 4.128 4.340 -0.000 0.000 0.283 144 Q C -0.999 174.989 176.000 -0.020 0.000 1.234 144 Q CA 0.513 56.346 55.803 0.050 0.000 0.877 144 Q CB -1.865 26.894 28.738 0.034 0.000 1.250 144 Q HN 0.489 nan 8.270 nan 0.000 0.481 145 N N 1.262 119.951 118.700 -0.019 0.000 2.485 145 N HA 0.278 5.018 4.740 -0.000 0.000 0.243 145 N C 0.160 175.585 175.510 -0.141 0.000 0.987 145 N CA -0.246 52.769 53.050 -0.059 0.000 0.940 145 N CB 0.628 39.107 38.487 -0.014 0.000 1.122 145 N HN 0.454 nan 8.380 nan 0.000 0.509 146 I N 0.679 121.078 120.570 -0.286 0.000 3.877 146 I HA 0.269 4.438 4.170 -0.000 0.000 0.332 146 I C 0.348 176.296 176.117 -0.282 0.000 1.525 146 I CA -0.641 60.282 61.300 -0.627 0.000 1.146 146 I CB -0.062 37.289 38.000 -1.082 0.000 1.137 146 I HN 0.184 nan 8.210 nan 0.000 0.424 147 S N 0.658 116.297 115.700 -0.102 0.000 2.585 147 S HA 0.596 5.066 4.470 -0.000 0.000 0.273 147 S C 0.966 175.589 174.600 0.039 0.000 1.339 147 S CA 0.361 58.546 58.200 -0.025 0.000 1.028 147 S CB 1.093 64.281 63.200 -0.020 0.000 0.906 147 S HN 1.084 nan 8.310 nan 0.000 0.528 148 G N 0.197 109.023 108.800 0.042 0.000 2.356 148 G HA2 0.424 4.384 3.960 -0.000 0.000 0.233 148 G HA3 0.424 4.384 3.960 -0.000 0.000 0.233 148 G C 0.665 175.602 174.900 0.063 0.000 1.105 148 G CA -0.173 44.954 45.100 0.045 0.000 0.861 148 G HN 2.498 nan 8.290 nan 0.000 0.493 149 G N -1.227 107.623 108.800 0.083 0.000 3.383 149 G HA2 0.149 4.109 3.960 -0.000 0.000 0.685 149 G HA3 0.149 4.109 3.960 -0.000 0.000 0.685 149 G C 0.613 175.641 174.900 0.213 0.000 1.104 149 G CA -0.005 45.148 45.100 0.089 0.000 0.957 149 G HN 1.564 nan 8.290 nan 0.000 0.461 150 I N 0.915 121.630 120.570 0.242 0.000 2.800 150 I HA -0.010 4.160 4.170 -0.000 0.000 0.266 150 I C 1.681 178.047 176.117 0.415 0.000 1.249 150 I CA 1.957 63.506 61.300 0.415 0.000 1.458 150 I CB 0.125 38.285 38.000 0.268 0.000 1.093 150 I HN 0.616 nan 8.210 nan 0.000 0.466 151 D N -0.133 120.357 120.400 0.150 0.000 2.623 151 D HA 0.065 4.705 4.640 -0.000 0.000 0.252 151 D C 0.680 176.681 176.300 -0.498 0.000 1.294 151 D CA -0.032 53.978 54.000 0.016 0.000 0.824 151 D CB -0.158 40.689 40.800 0.078 0.000 1.070 151 D HN 0.582 nan 8.370 nan 0.000 0.487 152 K N -0.573 119.403 120.400 -0.707 0.000 2.564 152 K HA 0.040 4.360 4.320 -0.000 0.000 0.177 152 K C 0.656 176.826 176.600 -0.717 0.000 1.518 152 K CA -0.400 55.330 56.287 -0.929 0.000 1.076 152 K CB -1.335 30.889 32.500 -0.459 0.000 1.335 152 K HN -0.016 nan 8.250 nan 0.000 0.571 153 F N 1.003 120.755 119.950 -0.330 0.000 2.365 153 F HA 0.119 4.646 4.527 -0.000 0.000 0.300 153 F C 1.505 177.229 175.800 -0.127 0.000 1.090 153 F CA 0.281 58.191 58.000 -0.150 0.000 1.408 153 F CB -0.693 38.286 39.000 -0.035 0.000 1.060 153 F HN 0.265 nan 8.300 nan 0.000 0.534 154 W N 0.151 121.098 121.300 -0.589 0.000 3.211 154 W HA 0.409 5.068 4.660 -0.000 0.000 0.292 154 W C 0.766 177.185 176.519 -0.166 0.000 1.268 154 W CA -0.115 56.986 57.345 -0.405 0.000 1.702 154 W CB -0.701 28.213 29.460 -0.911 0.000 1.092 154 W HN 0.015 nan 8.180 nan 0.000 0.643 155 L N 1.217 122.078 121.223 -0.603 0.000 2.425 155 L HA 0.223 4.563 4.340 -0.000 0.000 0.215 155 L C 1.900 178.651 176.870 -0.198 0.000 1.065 155 L CA 1.345 55.946 54.840 -0.399 0.000 0.842 155 L CB -0.147 41.558 42.059 -0.591 0.000 1.033 155 L HN 0.204 nan 8.230 nan 0.000 0.474 156 E N -0.997 119.092 120.200 -0.186 0.000 2.671 156 E HA 0.164 4.514 4.350 -0.000 0.000 0.204 156 E C 0.864 177.439 176.600 -0.040 0.000 0.940 156 E CA 0.099 56.444 56.400 -0.092 0.000 1.328 156 E CB -0.015 29.620 29.700 -0.109 0.000 1.214 156 E HN 0.100 nan 8.360 nan 0.000 0.624 157 G N 1.182 109.969 108.800 -0.021 0.000 2.468 157 G HA2 0.017 3.977 3.960 -0.000 0.000 0.264 157 G HA3 0.017 3.977 3.960 -0.000 0.000 0.264 157 G C 0.621 175.562 174.900 0.069 0.000 1.460 157 G CA -0.104 45.027 45.100 0.051 0.000 1.060 157 G HN 0.023 nan 8.290 nan 0.000 0.543 158 Q N -1.000 118.848 119.800 0.080 0.000 2.319 158 Q HA 0.170 4.510 4.340 -0.000 0.000 0.202 158 Q C 0.409 176.456 176.000 0.080 0.000 0.896 158 Q CA -0.524 55.315 55.803 0.060 0.000 0.942 158 Q CB 0.158 28.914 28.738 0.030 0.000 1.083 158 Q HN 0.255 nan 8.270 nan 0.000 0.510 159 L N 2.551 123.853 121.223 0.131 0.000 2.462 159 L HA 0.116 4.456 4.340 -0.000 0.000 0.272 159 L C -0.470 176.501 176.870 0.167 0.000 1.166 159 L CA 0.662 55.598 54.840 0.160 0.000 0.880 159 L CB 0.266 42.481 42.059 0.259 0.000 1.142 159 L HN -0.105 nan 8.230 nan 0.000 0.473 160 R N 6.261 126.840 120.500 0.132 0.000 2.673 160 R HA 0.627 4.967 4.340 -0.000 0.000 0.281 160 R C -1.352 175.000 176.300 0.087 0.000 0.991 160 R CA -0.708 55.470 56.100 0.130 0.000 0.896 160 R CB 1.989 32.329 30.300 0.066 0.000 1.201 160 R HN 0.796 nan 8.270 nan 0.000 0.457 161 I N 0.493 121.144 120.570 0.134 0.000 2.752 161 I HA 0.299 4.468 4.170 -0.000 0.000 0.295 161 I C -0.166 176.102 176.117 0.253 0.000 1.219 161 I CA -0.341 60.979 61.300 0.034 0.000 1.030 161 I CB 2.307 40.139 38.000 -0.280 0.000 1.259 161 I HN 0.807 nan 8.210 nan 0.000 0.423 162 S N 5.160 120.969 115.700 0.182 0.000 2.681 162 S HA 0.595 5.065 4.470 -0.000 0.000 0.270 162 S C 1.078 175.920 174.600 0.405 0.000 1.209 162 S CA 0.065 58.443 58.200 0.297 0.000 0.988 162 S CB 1.700 64.987 63.200 0.145 0.000 1.006 162 S HN 0.834 nan 8.310 nan 0.000 0.558 163 A N 0.771 123.847 122.820 0.427 0.000 1.902 163 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 163 A C 2.167 179.898 177.584 0.245 0.000 1.181 163 A CA 1.591 53.888 52.037 0.433 0.000 0.623 163 A CB -1.399 17.782 19.000 0.301 0.000 0.818 163 A HN 0.780 nan 8.150 nan 0.000 0.443 164 V N 1.119 121.131 119.914 0.164 0.000 2.343 164 V HA -0.238 3.881 4.120 -0.000 0.000 0.247 164 V C 2.477 178.612 176.094 0.068 0.000 1.051 164 V CA 2.201 64.560 62.300 0.098 0.000 1.036 164 V CB -0.964 30.901 31.823 0.069 0.000 0.654 164 V HN 0.695 nan 8.190 nan 0.000 0.451 165 N N -0.357 118.380 118.700 0.061 0.000 2.309 165 N HA -0.152 4.588 4.740 -0.000 0.000 0.182 165 N C 1.899 177.413 175.510 0.007 0.000 1.018 165 N CA 1.167 54.223 53.050 0.010 0.000 0.876 165 N CB -0.076 38.386 38.487 -0.040 0.000 0.972 165 N HN 0.485 nan 8.380 nan 0.000 0.434 166 Q N 0.043 119.863 119.800 0.033 0.000 2.049 166 Q HA -0.072 4.268 4.340 -0.000 0.000 0.198 166 Q C 2.182 178.243 176.000 0.103 0.000 0.971 166 Q CA 1.643 57.473 55.803 0.045 0.000 0.833 166 Q CB -0.442 28.315 28.738 0.032 0.000 0.896 166 Q HN 0.469 nan 8.270 nan 0.000 0.434 167 V N -1.265 118.694 119.914 0.074 0.000 2.407 167 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 167 V C 1.804 177.812 176.094 -0.144 0.000 1.055 167 V CA 1.802 64.112 62.300 0.016 0.000 1.049 167 V CB -0.719 31.140 31.823 0.061 0.000 0.662 167 V HN 0.202 nan 8.190 nan 0.000 0.455 168 E N 0.033 120.181 120.200 -0.087 0.000 2.077 168 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 168 E C 1.904 178.425 176.600 -0.130 0.000 0.989 168 E CA 1.626 57.944 56.400 -0.137 0.000 0.800 168 E CB -0.312 29.359 29.700 -0.049 0.000 0.746 168 E HN 0.717 nan 8.360 nan 0.000 0.452 169 F N 1.361 121.214 119.950 -0.162 0.000 2.102 169 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 169 F C 1.840 177.509 175.800 -0.219 0.000 1.105 169 F CA 1.275 59.189 58.000 -0.143 0.000 1.239 169 F CB -0.169 38.799 39.000 -0.052 0.000 0.991 169 F HN -0.091 nan 8.300 nan 0.000 0.474 170 L N 0.089 121.134 121.223 -0.297 0.000 2.141 170 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 170 L C 2.498 178.998 176.870 -0.617 0.000 1.094 170 L CA 1.708 56.297 54.840 -0.419 0.000 0.763 170 L CB -0.801 41.246 42.059 -0.019 0.000 0.908 170 L HN 0.293 nan 8.230 nan 0.000 0.437 171 E N -0.016 119.696 120.200 -0.812 0.000 2.072 171 E HA -0.179 4.171 4.350 -0.000 0.000 0.191 171 E C 2.222 178.489 176.600 -0.554 0.000 0.985 171 E CA 1.289 57.029 56.400 -1.100 0.000 0.801 171 E CB 0.161 29.147 29.700 -1.191 0.000 0.750 171 E HN 0.339 nan 8.360 nan 0.000 0.452 172 S N 0.842 116.249 115.700 -0.487 0.000 2.368 172 S HA -0.165 4.305 4.470 -0.000 0.000 0.225 172 S C 1.810 176.140 174.600 -0.451 0.000 1.030 172 S CA 1.009 58.976 58.200 -0.388 0.000 0.999 172 S CB -0.308 62.692 63.200 -0.334 0.000 0.844 172 S HN 0.277 nan 8.310 nan 0.000 0.459 173 L N 0.859 121.707 121.223 -0.624 0.000 1.994 173 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 173 L C 2.021 178.586 176.870 -0.509 0.000 1.071 173 L CA 1.860 56.331 54.840 -0.615 0.000 0.745 173 L CB -1.122 40.485 42.059 -0.752 0.000 0.892 173 L HN 0.382 nan 8.230 nan 0.000 0.431 174 Y N 0.002 119.885 120.300 -0.695 0.000 2.165 174 Y HA -0.205 4.345 4.550 -0.000 0.000 0.286 174 Y C 1.949 177.653 175.900 -0.327 0.000 1.155 174 Y CA 1.925 59.663 58.100 -0.603 0.000 1.164 174 Y CB -0.307 37.816 38.460 -0.562 0.000 0.978 174 Y HN 0.232 nan 8.280 nan 0.000 0.513 175 L N 0.851 121.850 121.223 -0.373 0.000 2.612 175 L HA -0.020 4.319 4.340 -0.000 0.000 0.230 175 L C 0.391 177.088 176.870 -0.288 0.000 1.140 175 L CA 0.466 55.107 54.840 -0.332 0.000 0.896 175 L CB -0.521 41.433 42.059 -0.175 0.000 1.065 175 L HN 0.291 nan 8.230 nan 0.000 0.447 176 N N 0.302 118.817 118.700 -0.308 0.000 2.708 176 N HA -0.222 4.518 4.740 -0.000 0.000 0.251 176 N C 0.686 176.088 175.510 -0.181 0.000 1.123 176 N CA 0.980 53.891 53.050 -0.233 0.000 0.739 176 N CB -0.882 37.490 38.487 -0.192 0.000 1.113 176 N HN 0.478 nan 8.380 nan 0.000 0.561 177 K N 0.205 120.488 120.400 -0.195 0.000 2.444 177 K HA 0.184 4.504 4.320 -0.000 0.000 0.193 177 K C 0.883 177.416 176.600 -0.112 0.000 1.024 177 K CA 0.116 56.322 56.287 -0.137 0.000 1.077 177 K CB 0.416 32.838 32.500 -0.130 0.000 0.833 177 K HN 0.241 nan 8.250 nan 0.000 0.517 178 L N 0.895 122.019 121.223 -0.165 0.000 2.436 178 L HA 0.038 4.378 4.340 -0.000 0.000 0.265 178 L C 0.988 177.888 176.870 0.049 0.000 1.168 178 L CA -0.221 54.548 54.840 -0.118 0.000 0.815 178 L CB 0.990 42.819 42.059 -0.383 0.000 1.109 178 L HN -0.053 nan 8.230 nan 0.000 0.462 179 S N 1.824 117.673 115.700 0.249 0.000 4.051 179 S HA 0.468 4.938 4.470 -0.000 0.000 0.215 179 S C -0.178 174.622 174.600 0.334 0.000 1.289 179 S CA -0.169 58.193 58.200 0.271 0.000 0.907 179 S CB -0.924 62.450 63.200 0.290 0.000 1.603 179 S HN 0.634 nan 8.310 nan 0.000 0.453 180 A N 2.154 125.080 122.820 0.176 0.000 2.586 180 A HA 0.692 5.012 4.320 -0.000 0.000 0.290 180 A C -0.065 177.543 177.584 0.041 0.000 1.086 180 A CA -0.627 51.486 52.037 0.127 0.000 0.665 180 A CB 0.481 19.539 19.000 0.097 0.000 1.279 180 A HN 0.920 nan 8.150 nan 0.000 0.423 181 S N 0.273 115.986 115.700 0.021 0.000 2.572 181 S HA 0.199 4.669 4.470 -0.000 0.000 0.279 181 S C 0.971 175.551 174.600 -0.033 0.000 1.341 181 S CA 0.538 58.735 58.200 -0.005 0.000 1.043 181 S CB 0.965 64.161 63.200 -0.005 0.000 0.887 181 S HN 0.972 nan 8.310 nan 0.000 0.516 182 K N 1.377 121.751 120.400 -0.042 0.000 2.057 182 K HA -0.218 4.102 4.320 -0.000 0.000 0.207 182 K C 2.110 178.675 176.600 -0.059 0.000 1.049 182 K CA 1.770 58.019 56.287 -0.064 0.000 0.931 182 K CB -0.338 32.123 32.500 -0.064 0.000 0.714 182 K HN 0.885 nan 8.250 nan 0.000 0.440 183 E N 0.399 120.573 120.200 -0.044 0.000 2.049 183 E HA -0.256 4.094 4.350 -0.000 0.000 0.198 183 E C 1.609 178.184 176.600 -0.042 0.000 1.007 183 E CA 1.639 58.015 56.400 -0.040 0.000 0.809 183 E CB -0.048 29.632 29.700 -0.035 0.000 0.749 183 E HN 0.356 nan 8.360 nan 0.000 0.450 184 N N 0.451 119.126 118.700 -0.042 0.000 2.166 184 N HA -0.153 4.587 4.740 -0.000 0.000 0.186 184 N C 1.847 177.327 175.510 -0.051 0.000 1.019 184 N CA 1.197 54.221 53.050 -0.043 0.000 0.856 184 N CB -0.244 38.219 38.487 -0.041 0.000 0.993 184 N HN 0.375 nan 8.380 nan 0.000 0.426 185 Q N 0.360 120.117 119.800 -0.071 0.000 2.119 185 Q HA 0.008 4.348 4.340 -0.000 0.000 0.201 185 Q C 2.172 178.133 176.000 -0.065 0.000 0.972 185 Q CA 0.745 56.487 55.803 -0.101 0.000 0.847 185 Q CB -0.070 28.576 28.738 -0.153 0.000 0.903 185 Q HN 0.359 nan 8.270 nan 0.000 0.433 186 L N 0.224 121.416 121.223 -0.051 0.000 2.056 186 L HA -0.194 4.146 4.340 -0.000 0.000 0.207 186 L C 2.313 179.194 176.870 0.019 0.000 1.078 186 L CA 0.941 55.772 54.840 -0.016 0.000 0.749 186 L CB -0.378 41.667 42.059 -0.024 0.000 0.901 186 L HN 0.241 nan 8.230 nan 0.000 0.433 187 I N -0.744 119.826 120.570 0.000 0.000 2.127 187 I HA -0.306 3.864 4.170 -0.000 0.000 0.241 187 I C 2.434 178.577 176.117 0.043 0.000 1.075 187 I CA 1.329 62.635 61.300 0.011 0.000 1.334 187 I CB -0.323 37.667 38.000 -0.017 0.000 1.040 187 I HN 0.019 nan 8.210 nan 0.000 0.405 188 V N 0.654 120.589 119.914 0.035 0.000 2.407 188 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 188 V C 2.390 178.561 176.094 0.128 0.000 1.055 188 V CA 1.719 64.056 62.300 0.061 0.000 1.049 188 V CB -0.714 31.122 31.823 0.021 0.000 0.662 188 V HN 0.383 nan 8.190 nan 0.000 0.455 189 K N -0.107 120.384 120.400 0.152 0.000 2.057 189 K HA -0.236 4.084 4.320 -0.000 0.000 0.207 189 K C 2.249 179.048 176.600 0.332 0.000 1.049 189 K CA 1.812 58.279 56.287 0.301 0.000 0.931 189 K CB -0.119 32.528 32.500 0.245 0.000 0.714 189 K HN 0.575 nan 8.250 nan 0.000 0.440 190 E N 0.599 120.926 120.200 0.211 0.000 2.107 190 E HA -0.121 4.229 4.350 -0.000 0.000 0.191 190 E C 1.848 178.516 176.600 0.113 0.000 0.982 190 E CA 0.769 57.270 56.400 0.168 0.000 0.809 190 E CB 0.008 29.775 29.700 0.112 0.000 0.756 190 E HN 0.285 nan 8.360 nan 0.000 0.459 191 A N 0.907 123.792 122.820 0.107 0.000 2.024 191 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 191 A C 2.005 179.634 177.584 0.074 0.000 1.164 191 A CA 0.898 52.987 52.037 0.086 0.000 0.643 191 A CB -0.448 18.608 19.000 0.092 0.000 0.806 191 A HN 0.336 nan 8.150 nan 0.000 0.451 192 L N 0.135 121.414 121.223 0.093 0.000 2.599 192 L HA 0.062 4.402 4.340 -0.000 0.000 0.230 192 L C 0.038 176.873 176.870 -0.060 0.000 1.141 192 L CA -0.441 54.426 54.840 0.046 0.000 0.877 192 L CB 0.006 42.106 42.059 0.069 0.000 1.009 192 L HN 0.058 nan 8.230 nan 0.000 0.447 193 V N 0.802 120.651 119.914 -0.108 0.000 2.529 193 V HA -0.053 4.067 4.120 -0.000 0.000 0.292 193 V C 1.414 177.422 176.094 -0.143 0.000 1.028 193 V CA 1.116 63.236 62.300 -0.300 0.000 1.074 193 V CB 0.915 32.578 31.823 -0.268 0.000 0.958 193 V HN 0.481 nan 8.190 nan 0.000 0.481 194 T N 0.558 115.036 114.554 -0.127 0.000 3.004 194 T HA 0.319 4.669 4.350 -0.000 0.000 0.266 194 T C 0.220 174.928 174.700 0.013 0.000 0.986 194 T CA -0.150 61.947 62.100 -0.004 0.000 0.902 194 T CB 0.416 69.347 68.868 0.104 0.000 1.118 194 T HN 0.617 nan 8.240 nan 0.000 0.522 195 E N 0.077 120.263 120.200 -0.024 0.000 2.347 195 E HA 0.593 4.943 4.350 -0.000 0.000 0.285 195 E C -1.976 174.602 176.600 -0.037 0.000 0.925 195 E CA -0.672 55.737 56.400 0.015 0.000 0.779 195 E CB 2.128 31.905 29.700 0.127 0.000 1.233 195 E HN 0.364 nan 8.360 nan 0.000 0.414 196 A N 2.278 125.045 122.820 -0.089 0.000 2.365 196 A HA 0.966 5.286 4.320 -0.000 0.000 0.318 196 A C -1.186 176.234 177.584 -0.274 0.000 1.091 196 A CA 0.035 51.977 52.037 -0.159 0.000 0.763 196 A CB 1.723 20.652 19.000 -0.118 0.000 1.248 196 A HN 0.592 nan 8.150 nan 0.000 0.442 197 A N 2.385 124.941 122.820 -0.439 0.000 2.594 197 A HA 0.824 5.144 4.320 -0.000 0.000 0.291 197 A C -2.442 174.927 177.584 -0.358 0.000 1.105 197 A CA -1.330 50.382 52.037 -0.541 0.000 0.694 197 A CB 0.469 18.736 19.000 -1.220 0.000 1.291 197 A HN 0.437 nan 8.150 nan 0.000 0.410 198 P HA -0.136 nan 4.420 nan 0.000 0.216 198 P C 0.769 178.014 177.300 -0.091 0.000 1.153 198 P CA 1.399 64.425 63.100 -0.124 0.000 0.858 198 P CB 0.380 32.031 31.700 -0.082 0.000 0.789 199 E N -2.051 118.087 120.200 -0.104 0.000 2.452 199 E HA 0.064 4.414 4.350 -0.000 0.000 0.197 199 E C 0.245 176.925 176.600 0.134 0.000 1.022 199 E CA 0.315 56.734 56.400 0.032 0.000 0.890 199 E CB 0.130 29.899 29.700 0.116 0.000 0.918 199 E HN 0.457 nan 8.360 nan 0.000 0.496 200 Y N -2.058 118.257 120.300 0.025 0.000 2.624 200 Y HA 0.631 5.181 4.550 -0.000 0.000 0.334 200 Y C -1.584 174.319 175.900 0.005 0.000 1.155 200 Y CA -1.651 56.468 58.100 0.031 0.000 1.046 200 Y CB 0.748 39.230 38.460 0.037 0.000 1.316 200 Y HN -0.229 nan 8.280 nan 0.000 0.457 201 L N 2.561 123.935 121.223 0.251 0.000 2.381 201 L HA 0.791 5.131 4.340 -0.000 0.000 0.274 201 L C -1.407 175.493 176.870 0.050 0.000 0.988 201 L CA -0.810 54.073 54.840 0.073 0.000 0.824 201 L CB 2.121 44.188 42.059 0.013 0.000 1.263 201 L HN 0.707 nan 8.230 nan 0.000 0.410 202 V N 3.913 123.796 119.914 -0.052 0.000 2.435 202 V HA 0.471 4.591 4.120 -0.000 0.000 0.290 202 V C -0.908 174.931 176.094 -0.425 0.000 1.030 202 V CA -0.652 61.582 62.300 -0.110 0.000 0.881 202 V CB 1.504 33.370 31.823 0.071 0.000 0.983 202 V HN 0.715 nan 8.190 nan 0.000 0.445 203 H N 2.087 120.792 119.070 -0.608 0.000 2.505 203 H HA 0.794 5.350 4.556 -0.000 0.000 0.338 203 H C -0.064 174.883 175.328 -0.635 0.000 1.057 203 H CA -0.216 55.346 56.048 -0.810 0.000 1.202 203 H CB 1.822 30.466 29.762 -1.864 0.000 1.466 203 H HN 0.840 nan 8.280 nan 0.000 0.499 204 S N 2.007 117.579 115.700 -0.213 0.000 2.611 204 S HA 0.702 5.172 4.470 -0.000 0.000 0.268 204 S C -1.448 173.189 174.600 0.062 0.000 1.156 204 S CA -1.127 56.987 58.200 -0.142 0.000 0.817 204 S CB 2.509 65.638 63.200 -0.119 0.000 1.122 204 S HN 0.427 nan 8.310 nan 0.000 0.466 205 K N 1.136 121.607 120.400 0.119 0.000 2.550 205 K HA 0.615 4.935 4.320 -0.000 0.000 0.252 205 K C -0.433 176.393 176.600 0.376 0.000 0.943 205 K CA 0.053 56.467 56.287 0.212 0.000 0.806 205 K CB 1.903 34.465 32.500 0.105 0.000 1.289 205 K HN 1.054 nan 8.250 nan 0.000 0.435 206 T N -0.278 114.531 114.554 0.424 0.000 2.847 206 T HA 0.843 5.193 4.350 -0.000 0.000 0.279 206 T C 0.343 175.275 174.700 0.386 0.000 0.984 206 T CA -0.453 61.935 62.100 0.480 0.000 0.988 206 T CB 1.467 70.527 68.868 0.320 0.000 1.040 206 T HN 0.600 nan 8.240 nan 0.000 0.528 207 G N -0.092 108.994 108.800 0.476 0.000 2.706 207 G HA2 0.590 4.550 3.960 -0.000 0.000 0.297 207 G HA3 0.590 4.550 3.960 -0.000 0.000 0.297 207 G C -2.116 173.141 174.900 0.595 0.000 1.403 207 G CA -0.767 44.631 45.100 0.497 0.000 0.954 207 G HN 0.748 nan 8.290 nan 0.000 0.500 208 F N 1.983 122.115 119.950 0.303 0.000 2.722 208 F HA 0.448 4.975 4.527 -0.000 0.000 0.336 208 F C 0.697 176.612 175.800 0.191 0.000 1.216 208 F CA -1.090 57.045 58.000 0.226 0.000 1.065 208 F CB 1.883 40.979 39.000 0.159 0.000 1.325 208 F HN 0.521 nan 8.300 nan 0.000 0.524 209 S N 3.080 118.674 115.700 -0.177 0.000 2.575 209 S HA 0.612 5.081 4.470 -0.000 0.000 0.215 209 S C 0.774 175.036 174.600 -0.563 0.000 0.966 209 S CA 0.243 58.294 58.200 -0.248 0.000 0.911 209 S CB -0.494 62.697 63.200 -0.015 0.000 0.780 209 S HN 2.002 nan 8.310 nan 0.000 0.514 210 G N 0.561 108.526 108.800 -1.391 0.000 2.479 210 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.686 210 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.686 210 G C 0.232 174.897 174.900 -0.392 0.000 1.295 210 G CA -0.279 44.191 45.100 -1.050 0.000 0.922 210 G HN 1.083 nan 8.290 nan 0.000 0.582 211 V N -0.791 119.119 119.914 -0.007 0.000 3.141 211 V HA 0.436 4.556 4.120 -0.000 0.000 0.265 211 V C 2.148 178.278 176.094 0.060 0.000 1.126 211 V CA 1.818 64.205 62.300 0.145 0.000 1.141 211 V CB -1.237 30.674 31.823 0.147 0.000 0.743 211 V HN 2.902 nan 8.190 nan 0.000 0.492 212 G N 0.937 109.734 108.800 -0.005 0.000 2.645 212 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.239 212 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.239 212 G C 0.017 174.925 174.900 0.013 0.000 1.331 212 G CA 0.579 45.680 45.100 0.002 0.000 0.890 212 G HN 1.379 nan 8.290 nan 0.000 0.572 213 T N -2.168 112.396 114.554 0.016 0.000 2.898 213 T HA 0.679 5.028 4.350 -0.000 0.000 0.283 213 T C 1.607 176.320 174.700 0.022 0.000 1.059 213 T CA 0.809 62.918 62.100 0.016 0.000 0.958 213 T CB 1.069 69.944 68.868 0.012 0.000 1.594 213 T HN 1.275 nan 8.240 nan 0.000 0.598 214 E N 1.459 121.670 120.200 0.019 0.000 1.905 214 E HA -0.135 4.214 4.350 -0.000 0.000 0.218 214 E C 1.792 178.405 176.600 0.023 0.000 0.928 214 E CA 1.540 57.951 56.400 0.019 0.000 0.928 214 E CB -1.446 28.263 29.700 0.015 0.000 0.815 214 E HN 0.516 nan 8.360 nan 0.000 0.590 215 S N 1.067 116.780 115.700 0.020 0.000 2.786 215 S HA 0.060 4.529 4.470 -0.000 0.000 0.223 215 S C -0.332 174.284 174.600 0.027 0.000 0.956 215 S CA 0.143 58.357 58.200 0.022 0.000 0.961 215 S CB -0.521 62.690 63.200 0.018 0.000 0.784 215 S HN 0.280 nan 8.310 nan 0.000 0.519 216 N N 2.339 121.057 118.700 0.029 0.000 2.841 216 N HA 0.259 4.999 4.740 -0.000 0.000 0.257 216 N C -2.874 172.661 175.510 0.042 0.000 1.396 216 N CA -1.328 51.744 53.050 0.037 0.000 0.823 216 N CB 1.195 39.701 38.487 0.031 0.000 1.162 216 N HN 0.185 nan 8.380 nan 0.000 0.503 217 P HA 0.125 nan 4.420 nan 0.000 0.270 217 P C 0.576 177.911 177.300 0.058 0.000 1.223 217 P CA -0.062 63.070 63.100 0.053 0.000 0.785 217 P CB 0.927 32.657 31.700 0.051 0.000 0.923 218 G N 0.109 108.948 108.800 0.065 0.000 2.553 218 G HA2 0.416 4.376 3.960 -0.000 0.000 0.278 218 G HA3 0.416 4.376 3.960 -0.000 0.000 0.278 218 G C -0.844 174.095 174.900 0.065 0.000 1.349 218 G CA -0.437 44.695 45.100 0.053 0.000 1.037 218 G HN 0.509 nan 8.290 nan 0.000 0.508 219 V N -0.910 119.045 119.914 0.069 0.000 2.735 219 V HA 0.788 4.907 4.120 -0.000 0.000 0.310 219 V C -0.248 175.943 176.094 0.162 0.000 1.061 219 V CA -0.276 62.010 62.300 -0.023 0.000 0.913 219 V CB 1.626 33.339 31.823 -0.184 0.000 1.005 219 V HN 1.281 nan 8.190 nan 0.000 0.428 220 A N 5.268 128.144 122.820 0.093 0.000 2.350 220 A HA 0.923 5.242 4.320 -0.000 0.000 0.324 220 A C -1.618 176.117 177.584 0.252 0.000 1.118 220 A CA -0.578 51.638 52.037 0.299 0.000 0.783 220 A CB 1.127 20.278 19.000 0.253 0.000 1.236 220 A HN 0.909 nan 8.150 nan 0.000 0.457 221 W N -0.271 121.246 121.300 0.361 0.000 2.962 221 W HA 0.668 5.328 4.660 -0.000 0.000 0.341 221 W C -1.239 175.632 176.519 0.585 0.000 1.155 221 W CA 0.012 57.620 57.345 0.438 0.000 1.165 221 W CB 1.933 31.601 29.460 0.347 0.000 1.435 221 W HN 0.706 nan 8.180 nan 0.000 0.546 222 W N 3.582 125.346 121.300 0.774 0.000 3.097 222 W HA 0.524 5.184 4.660 -0.000 0.000 0.325 222 W C -1.712 175.238 176.519 0.718 0.000 1.056 222 W CA -1.397 56.300 57.345 0.587 0.000 1.254 222 W CB 0.624 30.327 29.460 0.406 0.000 1.202 222 W HN 0.316 nan 8.180 nan 0.000 0.400 223 V N 3.951 124.016 119.914 0.251 0.000 3.001 223 V HA 1.106 5.225 4.120 -0.000 0.000 0.314 223 V C -0.027 175.696 176.094 -0.618 0.000 1.099 223 V CA -0.175 62.090 62.300 -0.059 0.000 0.989 223 V CB 1.295 33.149 31.823 0.052 0.000 1.040 223 V HN 1.199 nan 8.190 nan 0.000 0.434 224 G N 1.467 109.586 108.800 -1.135 0.000 2.336 224 G HA2 0.516 4.476 3.960 -0.000 0.000 0.286 224 G HA3 0.516 4.476 3.960 -0.000 0.000 0.286 224 G C -1.888 172.507 174.900 -0.842 0.000 1.269 224 G CA -0.073 44.458 45.100 -0.949 0.000 0.873 224 G HN 2.237 nan 8.290 nan 0.000 0.494 225 W N -0.990 119.947 121.300 -0.606 0.000 3.137 225 W HA 0.765 5.425 4.660 -0.000 0.000 0.324 225 W C -1.589 174.872 176.519 -0.097 0.000 1.253 225 W CA -1.388 55.713 57.345 -0.406 0.000 1.183 225 W CB 1.343 30.445 29.460 -0.596 0.000 1.424 225 W HN 0.572 nan 8.180 nan 0.000 0.566 226 V N 2.068 122.025 119.914 0.073 0.000 2.540 226 V HA 0.336 4.456 4.120 -0.000 0.000 0.302 226 V C -0.725 175.446 176.094 0.127 0.000 1.035 226 V CA -0.956 61.405 62.300 0.101 0.000 0.873 226 V CB 1.568 33.467 31.823 0.127 0.000 0.992 226 V HN 0.626 nan 8.190 nan 0.000 0.428 227 E N 3.143 123.447 120.200 0.173 0.000 2.028 227 E HA 0.390 4.739 4.350 -0.000 0.000 0.266 227 E C -0.515 176.209 176.600 0.208 0.000 0.962 227 E CA -0.493 56.008 56.400 0.169 0.000 0.784 227 E CB 1.024 30.876 29.700 0.254 0.000 1.114 227 E HN 0.454 nan 8.360 nan 0.000 0.414 228 K N 3.957 124.476 120.400 0.197 0.000 2.389 228 K HA 0.164 4.484 4.320 -0.000 0.000 0.261 228 K C -0.363 176.339 176.600 0.170 0.000 1.014 228 K CA -0.096 56.330 56.287 0.233 0.000 0.920 228 K CB 0.092 32.750 32.500 0.263 0.000 1.149 228 K HN 0.519 nan 8.250 nan 0.000 0.444 229 E N 0.587 120.875 120.200 0.147 0.000 3.148 229 E HA -0.324 4.026 4.350 -0.000 0.000 0.342 229 E C -0.091 176.559 176.600 0.084 0.000 1.461 229 E CA 1.986 58.449 56.400 0.105 0.000 1.588 229 E CB -1.286 28.473 29.700 0.099 0.000 1.798 229 E HN 0.750 nan 8.360 nan 0.000 0.512 230 T N -0.824 113.766 114.554 0.061 0.000 3.163 230 T HA 0.286 4.636 4.350 -0.000 0.000 0.252 230 T C 0.113 174.815 174.700 0.003 0.000 1.056 230 T CA 0.641 62.767 62.100 0.043 0.000 0.947 230 T CB 0.304 69.195 68.868 0.037 0.000 1.016 230 T HN 0.257 nan 8.240 nan 0.000 0.554 231 E N 0.781 120.965 120.200 -0.027 0.000 2.222 231 E HA 0.604 4.954 4.350 -0.000 0.000 0.267 231 E C -1.348 175.089 176.600 -0.271 0.000 0.963 231 E CA -0.947 55.347 56.400 -0.176 0.000 0.837 231 E CB 1.953 31.515 29.700 -0.229 0.000 1.183 231 E HN 0.122 nan 8.360 nan 0.000 0.403 232 V N 3.668 123.294 119.914 -0.480 0.000 2.577 232 V HA 0.392 4.511 4.120 -0.000 0.000 0.303 232 V C -1.305 174.341 176.094 -0.747 0.000 1.042 232 V CA -0.782 61.174 62.300 -0.572 0.000 0.872 232 V CB 1.108 32.469 31.823 -0.770 0.000 0.998 232 V HN 0.596 nan 8.190 nan 0.000 0.423 233 Y N 3.952 124.035 120.300 -0.362 0.000 2.328 233 Y HA 0.662 5.212 4.550 -0.000 0.000 0.333 233 Y C -0.357 175.369 175.900 -0.289 0.000 0.958 233 Y CA -0.741 57.239 58.100 -0.200 0.000 1.167 233 Y CB 1.446 39.899 38.460 -0.012 0.000 1.151 233 Y HN 0.522 nan 8.280 nan 0.000 0.470 234 F N 5.000 125.055 119.950 0.175 0.000 2.408 234 F HA 0.544 5.071 4.527 -0.000 0.000 0.344 234 F C -0.239 175.641 175.800 0.134 0.000 1.112 234 F CA -1.133 56.919 58.000 0.087 0.000 1.096 234 F CB 0.716 39.695 39.000 -0.035 0.000 1.129 234 F HN 0.334 nan 8.300 nan 0.000 0.486 235 F N 0.751 120.806 119.950 0.175 0.000 2.599 235 F HA 0.950 5.477 4.527 -0.000 0.000 0.311 235 F C -1.227 174.635 175.800 0.104 0.000 1.076 235 F CA -1.484 56.527 58.000 0.018 0.000 0.937 235 F CB 1.607 40.602 39.000 -0.008 0.000 1.282 235 F HN 0.552 nan 8.300 nan 0.000 0.460 236 A N 2.990 126.032 122.820 0.371 0.000 2.408 236 A HA 0.744 5.063 4.320 -0.000 0.000 0.295 236 A C -2.329 175.651 177.584 0.660 0.000 1.040 236 A CA -0.481 51.855 52.037 0.499 0.000 0.707 236 A CB 1.053 20.289 19.000 0.394 0.000 1.235 236 A HN 0.978 nan 8.150 nan 0.000 0.418 237 F N 3.562 123.925 119.950 0.688 0.000 2.547 237 F HA 0.719 5.246 4.527 -0.000 0.000 0.316 237 F C -0.805 175.218 175.800 0.372 0.000 1.121 237 F CA -0.695 57.666 58.000 0.601 0.000 0.911 237 F CB 1.992 41.409 39.000 0.694 0.000 1.179 237 F HN 0.747 nan 8.300 nan 0.000 0.443 238 N N 5.463 123.705 118.700 -0.763 0.000 2.396 238 N HA 0.711 5.451 4.740 -0.000 0.000 0.275 238 N C -1.634 173.295 175.510 -0.967 0.000 1.218 238 N CA -0.863 51.656 53.050 -0.884 0.000 0.812 238 N CB 1.998 39.564 38.487 -1.535 0.000 1.592 238 N HN 0.771 nan 8.380 nan 0.000 0.480 239 M N -1.441 117.817 119.600 -0.571 0.000 2.520 239 M HA 0.588 5.067 4.480 -0.000 0.000 0.283 239 M C -1.911 174.259 176.300 -0.216 0.000 1.237 239 M CA -0.852 54.264 55.300 -0.307 0.000 0.885 239 M CB 2.152 34.762 32.600 0.017 0.000 1.727 239 M HN 0.194 nan 8.290 nan 0.000 0.468 240 D N 2.388 122.706 120.400 -0.136 0.000 2.345 240 D HA 0.562 5.202 4.640 -0.000 0.000 0.247 240 D C -1.012 175.301 176.300 0.022 0.000 1.108 240 D CA 0.283 54.245 54.000 -0.063 0.000 0.894 240 D CB 2.192 42.978 40.800 -0.023 0.000 1.203 240 D HN 0.695 nan 8.370 nan 0.000 0.430 241 I N 0.647 121.258 120.570 0.069 0.000 2.644 241 I HA 0.105 4.275 4.170 -0.000 0.000 0.291 241 I C -1.008 175.192 176.117 0.140 0.000 1.180 241 I CA -0.579 60.792 61.300 0.118 0.000 1.040 241 I CB 1.860 39.969 38.000 0.182 0.000 1.255 241 I HN 0.188 nan 8.210 nan 0.000 0.422 242 D N 3.468 123.933 120.400 0.108 0.000 2.520 242 D HA 0.206 4.846 4.640 -0.000 0.000 0.223 242 D C -0.396 175.963 176.300 0.097 0.000 1.186 242 D CA -0.057 54.003 54.000 0.099 0.000 0.821 242 D CB 0.219 41.057 40.800 0.064 0.000 1.072 242 D HN 0.321 nan 8.370 nan 0.000 0.518 243 N N 0.441 119.195 118.700 0.090 0.000 2.478 243 N HA 0.123 4.863 4.740 -0.000 0.000 0.291 243 N C 0.052 175.574 175.510 0.021 0.000 1.090 243 N CA -0.351 52.735 53.050 0.059 0.000 0.911 243 N CB 1.866 40.370 38.487 0.029 0.000 1.546 243 N HN -0.101 nan 8.380 nan 0.000 0.500 244 E N 0.624 120.833 120.200 0.016 0.000 2.331 244 E HA -0.176 4.174 4.350 -0.000 0.000 0.199 244 E C 1.162 177.690 176.600 -0.120 0.000 1.008 244 E CA 1.178 57.514 56.400 -0.107 0.000 0.843 244 E CB 0.112 29.778 29.700 -0.057 0.000 0.761 244 E HN 0.733 nan 8.360 nan 0.000 0.507 245 S N 1.148 116.810 115.700 -0.064 0.000 2.402 245 S HA -0.097 4.373 4.470 -0.000 0.000 0.229 245 S C 1.699 176.248 174.600 -0.084 0.000 1.021 245 S CA 0.696 58.856 58.200 -0.066 0.000 0.974 245 S CB 0.056 63.232 63.200 -0.040 0.000 0.800 245 S HN 0.029 nan 8.310 nan 0.000 0.484 246 K N 0.813 121.166 120.400 -0.077 0.000 2.487 246 K HA 0.283 4.603 4.320 -0.000 0.000 0.192 246 K C 1.579 178.111 176.600 -0.113 0.000 1.027 246 K CA -0.068 56.174 56.287 -0.076 0.000 1.054 246 K CB -0.620 31.860 32.500 -0.034 0.000 0.824 246 K HN 0.319 nan 8.250 nan 0.000 0.510 247 L N 2.196 123.316 121.223 -0.172 0.000 2.043 247 L HA -0.142 4.198 4.340 -0.000 0.000 0.212 247 L C -1.062 175.685 176.870 -0.205 0.000 1.075 247 L CA 1.949 56.642 54.840 -0.244 0.000 0.752 247 L CB -1.286 40.558 42.059 -0.360 0.000 0.891 247 L HN 0.068 nan 8.230 nan 0.000 0.432 248 P HA -0.150 nan 4.420 nan 0.000 0.223 248 P C 1.950 179.089 177.300 -0.270 0.000 1.144 248 P CA 1.112 64.077 63.100 -0.226 0.000 0.783 248 P CB -0.048 31.538 31.700 -0.190 0.000 0.771 249 L N -0.404 120.685 121.223 -0.222 0.000 2.275 249 L HA -0.120 4.220 4.340 -0.000 0.000 0.215 249 L C 2.648 179.292 176.870 -0.377 0.000 1.119 249 L CA 1.067 55.753 54.840 -0.257 0.000 0.790 249 L CB -0.704 41.267 42.059 -0.147 0.000 0.919 249 L HN 0.083 nan 8.230 nan 0.000 0.443 250 R N 0.440 120.774 120.500 -0.276 0.000 2.152 250 R HA -0.170 4.170 4.340 -0.000 0.000 0.232 250 R C 1.784 177.686 176.300 -0.663 0.000 1.117 250 R CA 1.223 57.138 56.100 -0.309 0.000 0.981 250 R CB -0.255 30.094 30.300 0.083 0.000 0.870 250 R HN 0.339 nan 8.270 nan 0.000 0.451 251 K N 0.480 120.447 120.400 -0.722 0.000 2.190 251 K HA 0.050 4.370 4.320 -0.000 0.000 0.202 251 K C 2.271 178.395 176.600 -0.794 0.000 1.045 251 K CA 0.778 56.406 56.287 -1.097 0.000 0.976 251 K CB 0.047 31.825 32.500 -1.203 0.000 0.849 251 K HN 0.108 nan 8.250 nan 0.000 0.468 252 S N 1.775 117.116 115.700 -0.598 0.000 2.368 252 S HA -0.205 4.265 4.470 -0.000 0.000 0.226 252 S C 2.004 176.303 174.600 -0.502 0.000 1.044 252 S CA 1.428 59.347 58.200 -0.467 0.000 1.062 252 S CB -0.350 62.633 63.200 -0.361 0.000 0.931 252 S HN 0.211 nan 8.310 nan 0.000 0.440 253 I N 2.064 122.270 120.570 -0.606 0.000 2.163 253 I HA -0.072 4.098 4.170 -0.000 0.000 0.240 253 I C -0.763 174.884 176.117 -0.783 0.000 1.081 253 I CA 1.130 62.030 61.300 -0.667 0.000 1.353 253 I CB -1.401 36.149 38.000 -0.750 0.000 1.054 253 I HN 0.323 nan 8.210 nan 0.000 0.407 254 P HA -0.120 nan 4.420 nan 0.000 0.216 254 P C 1.640 178.481 177.300 -0.766 0.000 1.150 254 P CA 1.539 63.987 63.100 -1.087 0.000 0.837 254 P CB -0.122 31.191 31.700 -0.646 0.000 0.786 255 T N -0.410 113.850 114.554 -0.491 0.000 2.746 255 T HA -0.139 4.210 4.350 -0.000 0.000 0.267 255 T C 1.659 176.138 174.700 -0.368 0.000 1.039 255 T CA 1.337 63.226 62.100 -0.351 0.000 1.142 255 T CB -0.489 68.196 68.868 -0.305 0.000 0.866 255 T HN 0.230 nan 8.240 nan 0.000 0.444 256 K N 0.478 120.639 120.400 -0.398 0.000 2.057 256 K HA 0.039 4.358 4.320 -0.000 0.000 0.207 256 K C 2.233 178.620 176.600 -0.355 0.000 1.049 256 K CA 1.072 57.162 56.287 -0.327 0.000 0.931 256 K CB -0.280 32.037 32.500 -0.305 0.000 0.714 256 K HN 0.336 nan 8.250 nan 0.000 0.440 257 I N 0.876 121.134 120.570 -0.520 0.000 2.179 257 I HA -0.291 3.879 4.170 -0.000 0.000 0.242 257 I C 2.382 178.235 176.117 -0.441 0.000 1.088 257 I CA 1.360 62.302 61.300 -0.597 0.000 1.357 257 I CB -0.200 37.162 38.000 -1.063 0.000 1.051 257 I HN 0.202 nan 8.210 nan 0.000 0.409 258 M N -0.185 119.148 119.600 -0.445 0.000 2.460 258 M HA -0.162 4.318 4.480 -0.000 0.000 0.263 258 M C 1.925 178.061 176.300 -0.273 0.000 1.071 258 M CA 1.476 56.581 55.300 -0.324 0.000 1.096 258 M CB -0.291 32.106 32.600 -0.339 0.000 1.408 258 M HN 0.237 nan 8.290 nan 0.000 0.463 259 E N -0.052 119.998 120.200 -0.249 0.000 2.060 259 E HA -0.112 4.237 4.350 -0.000 0.000 0.189 259 E C 2.098 178.618 176.600 -0.132 0.000 0.974 259 E CA 1.494 57.784 56.400 -0.184 0.000 0.808 259 E CB 0.009 29.610 29.700 -0.166 0.000 0.768 259 E HN 0.495 nan 8.360 nan 0.000 0.453 260 S N 1.206 116.831 115.700 -0.126 0.000 2.419 260 S HA -0.133 4.337 4.470 -0.000 0.000 0.233 260 S C 1.623 176.208 174.600 -0.026 0.000 1.016 260 S CA 0.872 59.036 58.200 -0.060 0.000 0.974 260 S CB -0.095 63.082 63.200 -0.038 0.000 0.786 260 S HN 0.118 nan 8.310 nan 0.000 0.492 261 E N 1.034 121.202 120.200 -0.052 0.000 2.489 261 E HA 0.180 4.530 4.350 -0.000 0.000 0.193 261 E C 1.321 177.877 176.600 -0.073 0.000 1.057 261 E CA 0.529 56.916 56.400 -0.021 0.000 0.866 261 E CB -0.306 29.381 29.700 -0.021 0.000 0.916 261 E HN 0.744 nan 8.360 nan 0.000 0.500 262 G N 1.872 110.614 108.800 -0.096 0.000 2.176 262 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.252 262 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.252 262 G C 0.872 175.681 174.900 -0.151 0.000 1.024 262 G CA 0.435 45.480 45.100 -0.090 0.000 0.755 262 G HN 0.233 nan 8.290 nan 0.000 0.507 263 I N 0.036 120.448 120.570 -0.263 0.000 2.270 263 I HA 0.243 4.412 4.170 -0.000 0.000 0.239 263 I C 1.967 177.838 176.117 -0.410 0.000 1.080 263 I CA 1.692 62.760 61.300 -0.387 0.000 1.383 263 I CB -0.911 36.767 38.000 -0.536 0.000 1.097 263 I HN 0.585 nan 8.210 nan 0.000 0.420 264 I N 0.000 120.307 120.570 -0.438 0.000 2.984 264 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 264 I CA 0.000 60.936 61.300 -0.606 0.000 1.566 264 I CB 0.000 37.585 38.000 -0.692 0.000 1.214 264 I HN 0.000 nan 8.210 nan 0.000 0.494