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 1k54_1_B DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFX DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGKPRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGIIG 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.607 174.600 0.012 0.000 1.055 21 S CA 0.000 58.204 58.200 0.006 0.000 1.107 21 S CB 0.000 63.204 63.200 0.006 0.000 0.593 22 I N 2.787 123.363 120.570 0.010 0.000 2.656 22 I HA 0.711 4.889 4.170 0.015 0.000 0.292 22 I C -0.566 175.551 176.117 -0.001 0.000 1.144 22 I CA -0.020 61.289 61.300 0.014 0.000 1.038 22 I CB 2.068 40.081 38.000 0.022 0.000 1.244 22 I HN 0.817 nan 8.210 nan 0.000 0.420 23 T N 1.706 116.251 114.554 -0.015 0.000 2.942 23 T HA 0.524 4.883 4.350 0.015 0.000 0.289 23 T C -0.671 173.984 174.700 -0.075 0.000 1.044 23 T CA -0.739 61.335 62.100 -0.042 0.000 1.023 23 T CB 1.833 70.670 68.868 -0.052 0.000 1.123 23 T HN 0.652 nan 8.240 nan 0.000 0.512 24 E N 0.953 121.099 120.200 -0.091 0.000 2.151 24 E HA 0.293 4.652 4.350 0.015 0.000 0.275 24 E C -0.922 175.556 176.600 -0.204 0.000 0.936 24 E CA -0.735 55.593 56.400 -0.119 0.000 0.777 24 E CB 0.680 30.339 29.700 -0.069 0.000 1.108 24 E HN 0.580 nan 8.360 nan 0.000 0.401 25 N N 3.283 121.772 118.700 -0.353 0.000 2.626 25 N HA 0.047 4.796 4.740 0.015 0.000 0.242 25 N C 0.269 175.585 175.510 -0.324 0.000 1.005 25 N CA -0.144 52.604 53.050 -0.505 0.000 0.905 25 N CB 1.159 38.955 38.487 -1.153 0.000 1.128 25 N HN 0.565 nan 8.380 nan 0.000 0.512 26 T N -1.014 113.453 114.554 -0.146 0.000 3.072 26 T HA -0.128 4.231 4.350 0.015 0.000 0.266 26 T C 1.796 176.521 174.700 0.041 0.000 1.127 26 T CA 1.158 63.239 62.100 -0.031 0.000 1.107 26 T CB -0.194 68.661 68.868 -0.021 0.000 0.910 26 T HN 0.363 nan 8.240 nan 0.000 0.513 27 S N -0.044 115.665 115.700 0.014 0.000 2.442 27 S HA -0.105 4.374 4.470 0.015 0.000 0.236 27 S C 1.557 176.345 174.600 0.314 0.000 1.007 27 S CA 0.247 58.520 58.200 0.122 0.000 0.965 27 S CB -0.913 62.345 63.200 0.097 0.000 0.773 27 S HN 0.644 nan 8.310 nan 0.000 0.504 28 W N 2.680 124.070 121.300 0.150 0.000 2.525 28 W HA 0.247 4.916 4.660 0.015 0.000 0.259 28 W C 1.836 178.553 176.519 0.329 0.000 1.253 28 W CA -0.464 57.018 57.345 0.229 0.000 1.262 28 W CB -1.287 28.353 29.460 0.301 0.000 1.122 28 W HN 0.376 nan 8.180 nan 0.000 0.607 29 N N 0.591 119.557 118.700 0.443 0.000 2.364 29 N HA -0.164 4.585 4.740 0.015 0.000 0.183 29 N C 2.003 177.739 175.510 0.377 0.000 1.022 29 N CA 2.089 55.348 53.050 0.348 0.000 0.883 29 N CB -0.511 38.048 38.487 0.119 0.000 0.965 29 N HN 0.245 nan 8.380 nan 0.000 0.438 30 K N 1.044 121.611 120.400 0.279 0.000 2.211 30 K HA -0.034 4.295 4.320 0.015 0.000 0.204 30 K C 1.422 178.124 176.600 0.171 0.000 1.047 30 K CA 0.959 57.360 56.287 0.189 0.000 0.935 30 K CB -0.467 32.115 32.500 0.136 0.000 0.728 30 K HN 0.240 nan 8.250 nan 0.000 0.452 31 E N -0.380 119.931 120.200 0.184 0.000 2.347 31 E HA 0.038 4.397 4.350 0.015 0.000 0.196 31 E C 1.427 177.979 176.600 -0.081 0.000 1.008 31 E CA 0.819 57.209 56.400 -0.017 0.000 0.852 31 E CB -0.268 29.327 29.700 -0.175 0.000 0.783 31 E HN 0.691 nan 8.360 nan 0.000 0.505 32 F N 0.534 120.517 119.950 0.054 0.000 2.754 32 F HA -0.016 4.520 4.527 0.015 0.000 0.297 32 F C 2.501 178.325 175.800 0.039 0.000 1.122 32 F CA 0.521 58.558 58.000 0.062 0.000 1.400 32 F CB -0.130 38.928 39.000 0.097 0.000 1.117 32 F HN -0.049 nan 8.300 nan 0.000 0.587 33 S N 0.525 116.347 115.700 0.203 0.000 2.357 33 S HA -0.134 4.345 4.470 0.015 0.000 0.221 33 S C 2.376 177.019 174.600 0.072 0.000 1.031 33 S CA 0.809 59.084 58.200 0.125 0.000 0.982 33 S CB -0.943 62.317 63.200 0.099 0.000 0.853 33 S HN 0.201 nan 8.310 nan 0.000 0.458 34 A N 1.889 124.734 122.820 0.042 0.000 1.917 34 A HA -0.103 4.226 4.320 0.015 0.000 0.219 34 A C 2.070 179.661 177.584 0.011 0.000 1.182 34 A CA 1.675 53.720 52.037 0.013 0.000 0.633 34 A CB -0.480 18.513 19.000 -0.012 0.000 0.819 34 A HN 0.567 nan 8.150 nan 0.000 0.448 35 E N -1.472 118.736 120.200 0.015 0.000 2.465 35 E HA 0.385 4.744 4.350 0.015 0.000 0.195 35 E C 0.486 177.112 176.600 0.042 0.000 1.028 35 E CA 0.482 56.889 56.400 0.012 0.000 0.899 35 E CB 0.036 29.728 29.700 -0.014 0.000 1.032 35 E HN 0.779 nan 8.360 nan 0.000 0.468 36 A N 0.641 123.501 122.820 0.066 0.000 2.687 36 A HA -0.181 4.148 4.320 0.015 0.000 0.299 36 A C 0.330 177.975 177.584 0.101 0.000 1.497 36 A CA 0.473 52.556 52.037 0.077 0.000 0.751 36 A CB -2.229 16.799 19.000 0.048 0.000 1.048 36 A HN 0.069 nan 8.150 nan 0.000 0.464 37 V N 0.566 120.582 119.914 0.171 0.000 2.465 37 V HA 0.217 4.346 4.120 0.015 0.000 0.279 37 V C 0.675 176.912 176.094 0.238 0.000 1.045 37 V CA -0.075 62.360 62.300 0.224 0.000 0.938 37 V CB 1.374 33.380 31.823 0.306 0.000 0.986 37 V HN 0.633 nan 8.190 nan 0.000 0.467 38 N N 3.522 122.294 118.700 0.120 0.000 2.462 38 N HA 0.651 5.400 4.740 0.015 0.000 0.242 38 N C 0.193 175.695 175.510 -0.013 0.000 1.010 38 N CA -0.045 53.018 53.050 0.021 0.000 0.939 38 N CB 1.321 39.808 38.487 -0.001 0.000 1.127 38 N HN 0.940 nan 8.380 nan 0.000 0.509 39 G N 0.206 108.960 108.800 -0.078 0.000 2.619 39 G HA2 0.559 4.527 3.960 0.015 0.000 0.305 39 G HA3 0.559 4.527 3.960 0.015 0.000 0.305 39 G C -1.928 172.848 174.900 -0.207 0.000 1.330 39 G CA -0.353 44.660 45.100 -0.145 0.000 0.789 39 G HN 0.362 nan 8.290 nan 0.000 0.487 40 V N -0.285 119.504 119.914 -0.207 0.000 2.888 40 V HA 0.810 4.939 4.120 0.015 0.000 0.309 40 V C -1.896 174.346 176.094 0.247 0.000 1.114 40 V CA -0.959 61.354 62.300 0.021 0.000 0.940 40 V CB 1.870 33.697 31.823 0.007 0.000 1.021 40 V HN 0.883 nan 8.190 nan 0.000 0.426 41 F N 5.613 125.792 119.950 0.381 0.000 2.507 41 F HA 0.798 5.334 4.527 0.014 0.000 0.325 41 F C -0.896 175.173 175.800 0.448 0.000 1.116 41 F CA -0.618 57.682 58.000 0.500 0.000 0.930 41 F CB 1.998 41.334 39.000 0.559 0.000 1.146 41 F HN 0.367 nan 8.300 nan 0.000 0.447 42 V N 6.978 126.813 119.914 -0.131 0.000 2.448 42 V HA 0.502 4.631 4.120 0.015 0.000 0.295 42 V C -1.144 174.717 176.094 -0.388 0.000 1.025 42 V CA -0.717 61.524 62.300 -0.098 0.000 0.859 42 V CB 1.603 33.469 31.823 0.072 0.000 0.988 42 V HN 0.598 nan 8.190 nan 0.000 0.431 43 L N 6.036 127.160 121.223 -0.164 0.000 2.409 43 L HA 0.777 5.126 4.340 0.015 0.000 0.272 43 L C -0.918 176.061 176.870 0.182 0.000 0.980 43 L CA 0.133 54.943 54.840 -0.050 0.000 0.826 43 L CB 1.606 43.646 42.059 -0.032 0.000 1.268 43 L HN 0.767 nan 8.230 nan 0.000 0.407 44 c N 4.119 122.863 118.600 0.241 0.000 2.396 44 c HA 0.522 5.101 4.570 0.015 0.000 0.321 44 c C -0.225 174.026 174.090 0.267 0.000 1.233 44 c CA -1.104 55.372 56.329 0.245 0.000 1.440 44 c CB 1.298 43.945 42.510 0.229 0.000 2.110 44 c HN 0.828 nan 8.230 nan 0.000 0.473 45 K N 2.312 122.832 120.400 0.199 0.000 2.227 45 K HA 0.446 4.775 4.320 0.015 0.000 0.280 45 K C 0.710 177.284 176.600 -0.044 0.000 1.041 45 K CA 0.186 56.482 56.287 0.016 0.000 0.905 45 K CB 0.491 33.046 32.500 0.092 0.000 1.068 45 K HN 0.897 nan 8.250 nan 0.000 0.470 46 S N 0.900 116.498 115.700 -0.169 0.000 1.616 46 S HA -0.260 4.219 4.470 0.015 0.000 0.237 46 S C -0.092 174.580 174.600 0.120 0.000 0.811 46 S CA 1.691 59.850 58.200 -0.068 0.000 1.381 46 S CB -1.553 61.616 63.200 -0.052 0.000 1.728 46 S HN 0.998 nan 8.310 nan 0.000 0.522 47 S N -0.301 115.478 115.700 0.132 0.000 2.636 47 S HA 0.645 5.124 4.470 0.015 0.000 0.268 47 S C 0.455 175.065 174.600 0.017 0.000 1.159 47 S CA 0.301 58.538 58.200 0.061 0.000 0.815 47 S CB 1.325 64.522 63.200 -0.004 0.000 1.130 47 S HN 0.972 nan 8.310 nan 0.000 0.471 48 S N 0.080 115.718 115.700 -0.104 0.000 2.603 48 S HA 0.086 4.565 4.470 0.015 0.000 0.229 48 S C 0.982 175.567 174.600 -0.026 0.000 0.972 48 S CA 0.177 58.332 58.200 -0.075 0.000 0.935 48 S CB -0.638 62.477 63.200 -0.141 0.000 0.769 48 S HN 0.686 nan 8.310 nan 0.000 0.536 49 K N 1.793 122.183 120.400 -0.017 0.000 2.418 49 K HA 0.070 4.398 4.320 0.015 0.000 0.195 49 K C 0.223 176.831 176.600 0.014 0.000 1.035 49 K CA 0.680 56.964 56.287 -0.005 0.000 1.003 49 K CB 0.089 32.584 32.500 -0.009 0.000 0.793 49 K HN 0.535 nan 8.250 nan 0.000 0.494 50 S N 0.439 116.158 115.700 0.031 0.000 2.395 50 S HA 0.382 4.861 4.470 0.015 0.000 0.207 50 S C -0.400 174.245 174.600 0.076 0.000 1.454 50 S CA -1.056 57.173 58.200 0.048 0.000 1.211 50 S CB 0.173 63.404 63.200 0.052 0.000 1.093 50 S HN 0.042 nan 8.310 nan 0.000 0.472 51 c N 2.136 120.776 118.600 0.066 0.000 2.529 51 c HA 1.014 5.592 4.570 0.015 0.000 0.329 51 c C 0.641 174.778 174.090 0.077 0.000 1.194 51 c CA -0.376 56.006 56.329 0.090 0.000 1.779 51 c CB 1.032 43.586 42.510 0.073 0.000 2.322 51 c HN 1.058 nan 8.230 nan 0.000 0.500 52 A N 1.189 124.079 122.820 0.117 0.000 2.454 52 A HA 0.945 5.274 4.320 0.015 0.000 0.302 52 A C -0.582 177.091 177.584 0.149 0.000 1.079 52 A CA -0.329 51.734 52.037 0.044 0.000 0.731 52 A CB 1.861 20.834 19.000 -0.045 0.000 1.299 52 A HN 0.884 nan 8.150 nan 0.000 0.413 53 T N -0.581 114.001 114.554 0.046 0.000 2.853 53 T HA 0.339 4.698 4.350 0.015 0.000 0.311 53 T C 0.370 175.162 174.700 0.153 0.000 1.307 53 T CA -0.011 62.238 62.100 0.248 0.000 1.019 53 T CB 1.078 70.049 68.868 0.171 0.000 1.264 53 T HN 0.846 nan 8.240 nan 0.000 0.497 54 N N 1.622 120.556 118.700 0.390 0.000 2.416 54 N HA 0.025 4.774 4.740 0.015 0.000 0.177 54 N C -0.201 175.348 175.510 0.066 0.000 1.036 54 N CA 0.497 53.693 53.050 0.244 0.000 0.901 54 N CB 0.257 38.971 38.487 0.378 0.000 0.976 54 N HN 0.590 nan 8.380 nan 0.000 0.444 55 D N 0.095 120.533 120.400 0.063 0.000 2.323 55 D HA 0.234 4.883 4.640 0.015 0.000 0.242 55 D C 0.859 177.175 176.300 0.027 0.000 1.347 55 D CA -0.425 53.580 54.000 0.008 0.000 0.988 55 D CB 0.962 41.738 40.800 -0.040 0.000 1.314 55 D HN -0.087 nan 8.370 nan 0.000 0.564 56 L N 2.041 123.273 121.223 0.015 0.000 2.127 56 L HA -0.121 4.227 4.340 0.015 0.000 0.211 56 L C 2.446 179.328 176.870 0.021 0.000 1.089 56 L CA 1.544 56.395 54.840 0.019 0.000 0.757 56 L CB -0.197 41.865 42.059 0.005 0.000 0.899 56 L HN 0.424 nan 8.230 nan 0.000 0.434 57 A N 0.015 122.842 122.820 0.012 0.000 1.873 57 A HA -0.226 4.103 4.320 0.015 0.000 0.215 57 A C 2.433 180.032 177.584 0.025 0.000 1.186 57 A CA 1.647 53.691 52.037 0.011 0.000 0.616 57 A CB -0.504 18.497 19.000 0.003 0.000 0.823 57 A HN 0.327 nan 8.150 nan 0.000 0.442 58 R N -0.462 120.058 120.500 0.034 0.000 2.148 58 R HA 0.021 4.370 4.340 0.015 0.000 0.223 58 R C 2.155 178.514 176.300 0.099 0.000 1.088 58 R CA 1.064 57.206 56.100 0.069 0.000 0.985 58 R CB -0.338 29.989 30.300 0.045 0.000 0.880 58 R HN 0.441 nan 8.270 nan 0.000 0.451 59 A N -0.256 122.613 122.820 0.081 0.000 1.978 59 A HA -0.120 4.208 4.320 0.015 0.000 0.220 59 A C 1.884 179.532 177.584 0.107 0.000 1.170 59 A CA 1.924 54.023 52.037 0.103 0.000 0.636 59 A CB -0.170 18.883 19.000 0.089 0.000 0.810 59 A HN 0.349 nan 8.150 nan 0.000 0.448 60 S N -0.909 114.835 115.700 0.074 0.000 2.539 60 S HA 0.148 4.627 4.470 0.015 0.000 0.221 60 S C 0.463 175.081 174.600 0.031 0.000 0.987 60 S CA -0.322 57.911 58.200 0.055 0.000 0.929 60 S CB 0.169 63.387 63.200 0.030 0.000 0.832 60 S HN 0.505 nan 8.310 nan 0.000 0.492 61 K N 2.448 122.863 120.400 0.026 0.000 2.350 61 K HA 0.166 4.495 4.320 0.015 0.000 0.279 61 K C -0.229 176.268 176.600 -0.172 0.000 1.027 61 K CA 0.339 56.565 56.287 -0.101 0.000 0.969 61 K CB 0.550 32.979 32.500 -0.117 0.000 0.954 61 K HN 0.337 nan 8.250 nan 0.000 0.474 62 E N 2.500 122.532 120.200 -0.280 0.000 2.197 62 E HA 0.236 4.595 4.350 0.015 0.000 0.281 62 E C -1.054 175.339 176.600 -0.345 0.000 0.995 62 E CA -0.462 55.849 56.400 -0.148 0.000 0.808 62 E CB 0.921 30.594 29.700 -0.046 0.000 1.093 62 E HN 0.343 nan 8.360 nan 0.000 0.394 63 Y N 0.570 121.003 120.300 0.222 0.000 2.602 63 Y HA 0.305 4.864 4.550 0.014 0.000 0.342 63 Y C 0.134 176.245 175.900 0.352 0.000 1.029 63 Y CA -1.190 57.050 58.100 0.234 0.000 1.080 63 Y CB 1.066 39.614 38.460 0.146 0.000 1.284 63 Y HN 0.328 nan 8.280 nan 0.000 0.485 64 L N 3.966 125.464 121.223 0.459 0.000 2.578 64 L HA -0.028 4.320 4.340 0.015 0.000 0.279 64 L C -1.536 175.680 176.870 0.576 0.000 1.227 64 L CA -0.865 54.210 54.840 0.390 0.000 0.900 64 L CB 0.397 42.622 42.059 0.276 0.000 1.144 64 L HN 0.521 nan 8.230 nan 0.000 0.496 65 P HA -0.093 nan 4.420 nan 0.000 0.221 65 P C 0.721 178.164 177.300 0.238 0.000 1.150 65 P CA 1.100 64.320 63.100 0.201 0.000 0.800 65 P CB 0.156 32.012 31.700 0.260 0.000 0.787 66 A N -0.602 122.436 122.820 0.364 0.000 5.938 66 A HA -0.328 4.001 4.320 0.015 0.000 0.284 66 A C 1.993 179.801 177.584 0.374 0.000 1.994 66 A CA 1.635 53.889 52.037 0.362 0.000 0.717 66 A CB -2.286 16.934 19.000 0.367 0.000 1.191 66 A HN 0.169 nan 8.150 nan 0.000 0.377 67 S N -0.405 115.470 115.700 0.292 0.000 2.434 67 S HA -0.292 4.187 4.470 0.015 0.000 0.243 67 S C 1.978 176.596 174.600 0.030 0.000 1.045 67 S CA 3.015 61.311 58.200 0.160 0.000 1.019 67 S CB -1.070 62.232 63.200 0.170 0.000 0.811 67 S HN 1.945 nan 8.310 nan 0.000 0.485 68 T N -0.762 113.809 114.554 0.028 0.000 2.915 68 T HA -0.012 4.347 4.350 0.015 0.000 0.269 68 T C 0.720 175.365 174.700 -0.092 0.000 1.071 68 T CA 0.234 62.287 62.100 -0.078 0.000 1.132 68 T CB -0.590 68.121 68.868 -0.262 0.000 0.878 68 T HN 0.217 nan 8.240 nan 0.000 0.479 72 P HA -0.146 nan 4.420 nan 0.000 0.217 72 P C 1.007 178.045 177.300 -0.436 0.000 1.150 72 P CA 1.879 64.769 63.100 -0.350 0.000 0.832 72 P CB -0.263 30.926 31.700 -0.852 0.000 0.787 73 N N -0.123 118.084 118.700 -0.822 0.000 2.104 73 N HA -0.150 4.599 4.740 0.015 0.000 0.190 73 N C 1.886 177.326 175.510 -0.117 0.000 1.024 73 N CA 1.116 53.873 53.050 -0.487 0.000 0.853 73 N CB -0.225 37.936 38.487 -0.543 0.000 1.008 73 N HN -0.010 nan 8.380 nan 0.000 0.424 74 A N 1.091 123.899 122.820 -0.020 0.000 1.902 74 A HA -0.102 4.227 4.320 0.015 0.000 0.217 74 A C 2.091 179.678 177.584 0.006 0.000 1.181 74 A CA 0.971 53.072 52.037 0.106 0.000 0.623 74 A CB -0.606 18.478 19.000 0.140 0.000 0.818 74 A HN 0.317 nan 8.150 nan 0.000 0.443 75 I N -0.356 120.200 120.570 -0.023 0.000 2.226 75 I HA -0.258 3.921 4.170 0.015 0.000 0.245 75 I C 2.258 178.341 176.117 -0.058 0.000 1.100 75 I CA 1.331 62.625 61.300 -0.009 0.000 1.374 75 I CB -0.324 37.689 38.000 0.022 0.000 1.057 75 I HN 0.297 nan 8.210 nan 0.000 0.413 76 I N 0.637 121.139 120.570 -0.113 0.000 2.315 76 I HA -0.189 3.990 4.170 0.015 0.000 0.248 76 I C 2.682 178.648 176.117 -0.252 0.000 1.117 76 I CA 1.478 62.568 61.300 -0.350 0.000 1.404 76 I CB -0.870 36.931 38.000 -0.331 0.000 1.071 76 I HN 0.258 nan 8.210 nan 0.000 0.419 77 G N 1.159 109.886 108.800 -0.122 0.000 2.440 77 G HA2 -0.206 3.763 3.960 0.015 0.000 0.218 77 G HA3 -0.206 3.763 3.960 0.015 0.000 0.218 77 G C 1.712 176.577 174.900 -0.058 0.000 1.154 77 G CA 0.622 45.681 45.100 -0.068 0.000 0.767 77 G HN 0.262 nan 8.290 nan 0.000 0.552 78 L N -0.089 121.103 121.223 -0.052 0.000 2.056 78 L HA -0.007 4.342 4.340 0.015 0.000 0.207 78 L C 2.956 179.795 176.870 -0.052 0.000 1.078 78 L CA 0.925 55.742 54.840 -0.038 0.000 0.749 78 L CB -0.288 41.757 42.059 -0.023 0.000 0.901 78 L HN 0.098 nan 8.230 nan 0.000 0.433 79 E N -0.059 120.083 120.200 -0.097 0.000 2.077 79 E HA -0.190 4.169 4.350 0.015 0.000 0.193 79 E C 2.195 178.769 176.600 -0.044 0.000 0.989 79 E CA 1.974 58.325 56.400 -0.081 0.000 0.800 79 E CB -0.292 29.290 29.700 -0.197 0.000 0.746 79 E HN 0.560 nan 8.360 nan 0.000 0.452 80 T N -3.255 111.245 114.554 -0.090 0.000 3.113 80 T HA 0.206 4.565 4.350 0.015 0.000 0.256 80 T C 1.494 176.193 174.700 -0.002 0.000 1.131 80 T CA 0.870 62.962 62.100 -0.013 0.000 1.074 80 T CB 0.249 69.104 68.868 -0.021 0.000 0.944 80 T HN 0.247 nan 8.240 nan 0.000 0.516 81 G N 0.413 109.204 108.800 -0.016 0.000 2.179 81 G HA2 -0.307 3.661 3.960 0.015 0.000 0.260 81 G HA3 -0.307 3.661 3.960 0.015 0.000 0.260 81 G C 0.885 175.777 174.900 -0.014 0.000 0.977 81 G CA 0.220 45.313 45.100 -0.011 0.000 0.641 81 G HN 0.506 nan 8.290 nan 0.000 0.533 82 V N 0.389 120.296 119.914 -0.012 0.000 2.407 82 V HA 0.057 4.185 4.120 0.015 0.000 0.248 82 V C 1.667 177.756 176.094 -0.009 0.000 1.055 82 V CA 1.938 64.236 62.300 -0.004 0.000 1.049 82 V CB -0.174 31.651 31.823 0.004 0.000 0.662 82 V HN 0.517 nan 8.190 nan 0.000 0.455 83 I N 0.333 120.898 120.570 -0.008 0.000 2.321 83 I HA 0.186 4.365 4.170 0.015 0.000 0.291 83 I C 1.234 177.326 176.117 -0.041 0.000 0.998 83 I CA -0.063 61.229 61.300 -0.013 0.000 1.227 83 I CB 1.390 39.421 38.000 0.052 0.000 1.368 83 I HN 0.021 nan 8.210 nan 0.000 0.466 84 K N 5.265 125.620 120.400 -0.075 0.000 2.002 84 K HA -0.157 4.172 4.320 0.015 0.000 0.209 84 K C 0.290 176.862 176.600 -0.048 0.000 1.048 84 K CA 1.706 57.958 56.287 -0.059 0.000 0.930 84 K CB 0.211 32.670 32.500 -0.069 0.000 0.714 84 K HN 0.901 nan 8.250 nan 0.000 0.438 85 N N -2.666 115.999 118.700 -0.059 0.000 3.387 85 N HA -0.118 4.631 4.740 0.015 0.000 0.294 85 N C -0.183 175.270 175.510 -0.094 0.000 1.519 85 N CA -0.383 52.625 53.050 -0.070 0.000 0.875 85 N CB 0.315 38.761 38.487 -0.068 0.000 1.657 85 N HN 0.049 nan 8.380 nan 0.000 0.527 86 E N -1.323 118.767 120.200 -0.183 0.000 2.401 86 E HA -0.198 4.160 4.350 0.015 0.000 0.199 86 E C -0.192 176.288 176.600 -0.200 0.000 1.023 86 E CA 1.069 57.339 56.400 -0.217 0.000 0.859 86 E CB -0.392 29.108 29.700 -0.334 0.000 0.780 86 E HN 0.556 nan 8.360 nan 0.000 0.523 87 H N 0.460 119.527 119.070 -0.006 0.000 2.549 87 H HA 0.183 4.744 4.556 0.010 0.000 0.279 87 H C 0.099 175.394 175.328 -0.055 0.000 1.018 87 H CA -0.184 55.855 56.048 -0.015 0.000 1.175 87 H CB 0.030 29.784 29.762 -0.014 0.000 1.485 87 H HN 0.302 nan 8.280 nan 0.000 0.543 88 Q N 1.373 121.159 119.800 -0.022 0.000 2.330 88 Q HA 0.181 4.530 4.340 0.015 0.000 0.279 88 Q C -0.659 175.190 176.000 -0.251 0.000 1.024 88 Q CA -0.043 55.643 55.803 -0.194 0.000 0.900 88 Q CB 0.739 29.256 28.738 -0.368 0.000 1.221 88 Q HN -0.004 nan 8.270 nan 0.000 0.396 89 V N 5.428 125.186 119.914 -0.261 0.000 2.435 89 V HA 0.290 4.419 4.120 0.015 0.000 0.290 89 V C -0.722 175.186 176.094 -0.309 0.000 1.030 89 V CA -0.500 61.706 62.300 -0.157 0.000 0.881 89 V CB 0.973 32.776 31.823 -0.033 0.000 0.983 89 V HN 0.638 nan 8.190 nan 0.000 0.445 90 F N 3.999 123.954 119.950 0.008 0.000 2.368 90 F HA 0.422 4.956 4.527 0.013 0.000 0.362 90 F C 0.836 176.669 175.800 0.056 0.000 1.137 90 F CA -0.543 57.458 58.000 0.003 0.000 1.161 90 F CB 0.468 39.443 39.000 -0.042 0.000 1.265 90 F HN 0.322 nan 8.300 nan 0.000 0.530 91 K N 2.311 122.806 120.400 0.159 0.000 2.270 91 K HA 0.050 4.379 4.320 0.015 0.000 0.276 91 K C -0.551 176.207 176.600 0.263 0.000 1.023 91 K CA -0.549 55.842 56.287 0.173 0.000 0.955 91 K CB 0.857 33.412 32.500 0.091 0.000 0.975 91 K HN 0.545 nan 8.250 nan 0.000 0.471 92 W N 4.254 125.600 121.300 0.078 0.000 2.272 92 W HA 0.054 4.723 4.660 0.014 0.000 0.318 92 W C 0.306 176.861 176.519 0.060 0.000 1.255 92 W CA -0.845 56.548 57.345 0.079 0.000 1.200 92 W CB 0.535 30.046 29.460 0.085 0.000 1.170 92 W HN 0.681 nan 8.180 nan 0.000 0.549 93 D N 2.334 122.572 120.400 -0.270 0.000 2.340 93 D HA 0.128 4.776 4.640 0.015 0.000 0.220 93 D C 1.633 177.493 176.300 -0.733 0.000 1.039 93 D CA 0.507 54.289 54.000 -0.363 0.000 0.866 93 D CB -0.265 40.442 40.800 -0.155 0.000 0.913 93 D HN 0.738 nan 8.370 nan 0.000 0.523 94 G N -0.058 107.683 108.800 -1.766 0.000 2.179 94 G HA2 -0.276 3.692 3.960 0.015 0.000 0.260 94 G HA3 -0.276 3.692 3.960 0.015 0.000 0.260 94 G C 0.196 174.529 174.900 -0.944 0.000 0.977 94 G CA 0.131 44.092 45.100 -1.898 0.000 0.641 94 G HN 0.332 nan 8.290 nan 0.000 0.533 95 K N 0.811 120.905 120.400 -0.510 0.000 2.118 95 K HA 0.489 4.818 4.320 0.015 0.000 0.264 95 K C -2.419 174.390 176.600 0.347 0.000 1.000 95 K CA -2.180 54.099 56.287 -0.015 0.000 0.929 95 K CB 0.788 33.294 32.500 0.009 0.000 1.021 95 K HN 0.037 nan 8.250 nan 0.000 0.463 96 P HA 0.133 nan 4.420 nan 0.000 0.265 96 P C -0.382 177.095 177.300 0.296 0.000 1.193 96 P CA 0.216 63.496 63.100 0.300 0.000 0.765 96 P CB 0.576 32.379 31.700 0.172 0.000 0.823 97 R N 1.540 122.201 120.500 0.268 0.000 2.919 97 R HA 0.623 4.972 4.340 0.015 0.000 0.260 97 R C 1.223 177.601 176.300 0.130 0.000 1.067 97 R CA -0.832 55.425 56.100 0.261 0.000 1.003 97 R CB 1.246 31.758 30.300 0.352 0.000 1.192 97 R HN 0.356 nan 8.270 nan 0.000 0.488 98 A N 1.260 124.166 122.820 0.143 0.000 2.015 98 A HA 0.005 4.334 4.320 0.015 0.000 0.219 98 A C 0.642 178.040 177.584 -0.310 0.000 1.163 98 A CA 1.271 53.285 52.037 -0.039 0.000 0.646 98 A CB -0.026 19.005 19.000 0.052 0.000 0.806 98 A HN 0.495 nan 8.150 nan 0.000 0.448 99 M N -1.756 117.479 119.600 -0.609 0.000 2.326 99 M HA 0.273 4.761 4.480 0.015 0.000 0.306 99 M C 0.533 176.544 176.300 -0.482 0.000 1.054 99 M CA -0.410 54.430 55.300 -0.767 0.000 0.922 99 M CB 2.331 34.005 32.600 -1.543 0.000 1.632 99 M HN 0.085 nan 8.290 nan 0.000 0.436 100 K N 1.470 121.681 120.400 -0.316 0.000 2.152 100 K HA -0.211 4.118 4.320 0.015 0.000 0.206 100 K C 2.221 178.683 176.600 -0.230 0.000 1.048 100 K CA 2.310 58.465 56.287 -0.220 0.000 0.933 100 K CB 0.104 32.511 32.500 -0.154 0.000 0.721 100 K HN 0.819 nan 8.250 nan 0.000 0.447 101 Q N -0.330 119.315 119.800 -0.258 0.000 2.364 101 Q HA -0.159 4.190 4.340 0.015 0.000 0.209 101 Q C 1.266 177.283 176.000 0.029 0.000 0.977 101 Q CA 1.568 57.290 55.803 -0.135 0.000 0.885 101 Q CB -0.731 27.937 28.738 -0.117 0.000 0.941 101 Q HN 0.471 nan 8.270 nan 0.000 0.464 102 W N 0.363 121.570 121.300 -0.154 0.000 3.211 102 W HA 0.261 4.930 4.660 0.014 0.000 0.292 102 W C 0.261 176.534 176.519 -0.410 0.000 1.268 102 W CA -0.483 56.755 57.345 -0.178 0.000 1.702 102 W CB 0.232 29.639 29.460 -0.088 0.000 1.092 102 W HN 0.484 nan 8.180 nan 0.000 0.643 103 E N 2.192 122.125 120.200 -0.446 0.000 2.148 103 E HA 0.205 4.564 4.350 0.015 0.000 0.308 103 E C 0.297 176.116 176.600 -1.302 0.000 1.278 103 E CA 0.082 55.652 56.400 -1.383 0.000 1.368 103 E CB -0.331 28.689 29.700 -1.133 0.000 1.229 103 E HN 0.203 nan 8.360 nan 0.000 0.494 104 R N -0.434 119.635 120.500 -0.718 0.000 2.753 104 R HA 0.242 4.590 4.340 0.015 0.000 0.272 104 R C -1.609 174.742 176.300 0.084 0.000 1.034 104 R CA -1.076 54.938 56.100 -0.143 0.000 0.869 104 R CB 0.420 30.665 30.300 -0.091 0.000 1.264 104 R HN -0.155 nan 8.270 nan 0.000 0.481 105 D N 1.170 121.680 120.400 0.184 0.000 2.414 105 D HA 0.350 4.999 4.640 0.015 0.000 0.242 105 D C -0.287 176.099 176.300 0.145 0.000 1.129 105 D CA 0.370 54.483 54.000 0.188 0.000 0.885 105 D CB 0.725 41.620 40.800 0.158 0.000 1.198 105 D HN 0.326 nan 8.370 nan 0.000 0.437 106 L N 0.873 122.204 121.223 0.181 0.000 2.409 106 L HA 0.373 4.721 4.340 0.015 0.000 0.262 106 L C 0.756 177.779 176.870 0.255 0.000 0.992 106 L CA -0.883 54.060 54.840 0.171 0.000 0.817 106 L CB 2.215 44.346 42.059 0.121 0.000 1.350 106 L HN 0.397 nan 8.230 nan 0.000 0.411 107 T N -1.603 113.074 114.554 0.205 0.000 2.770 107 T HA 0.214 4.573 4.350 0.015 0.000 0.281 107 T C 0.869 175.753 174.700 0.306 0.000 0.981 107 T CA -0.566 61.680 62.100 0.242 0.000 0.955 107 T CB 0.934 69.900 68.868 0.164 0.000 1.060 107 T HN 0.454 nan 8.240 nan 0.000 0.531 108 L N 0.318 121.741 121.223 0.333 0.000 2.017 108 L HA 0.063 4.411 4.340 0.015 0.000 0.208 108 L C 2.901 179.862 176.870 0.151 0.000 1.073 108 L CA 1.849 56.857 54.840 0.281 0.000 0.745 108 L CB -1.038 41.176 42.059 0.258 0.000 0.894 108 L HN 0.840 nan 8.230 nan 0.000 0.432 109 R N -0.731 119.846 120.500 0.128 0.000 2.081 109 R HA -0.134 4.215 4.340 0.015 0.000 0.235 109 R C 2.171 178.521 176.300 0.083 0.000 1.131 109 R CA 1.526 57.680 56.100 0.090 0.000 0.960 109 R CB -0.853 29.492 30.300 0.074 0.000 0.856 109 R HN 0.535 nan 8.270 nan 0.000 0.436 110 G N -0.037 108.819 108.800 0.094 0.000 2.421 110 G HA2 -0.278 3.691 3.960 0.015 0.000 0.216 110 G HA3 -0.278 3.691 3.960 0.015 0.000 0.216 110 G C 1.541 176.484 174.900 0.072 0.000 1.171 110 G CA 0.786 45.936 45.100 0.083 0.000 0.775 110 G HN 0.496 nan 8.290 nan 0.000 0.543 111 A N 0.597 123.449 122.820 0.053 0.000 1.933 111 A HA 0.050 4.379 4.320 0.015 0.000 0.218 111 A C 2.410 180.057 177.584 0.105 0.000 1.175 111 A CA 1.296 53.342 52.037 0.015 0.000 0.628 111 A CB -0.327 18.565 19.000 -0.181 0.000 0.814 111 A HN 0.393 nan 8.150 nan 0.000 0.444 112 I N -0.619 120.024 120.570 0.120 0.000 2.163 112 I HA -0.265 3.914 4.170 0.015 0.000 0.240 112 I C 2.732 178.848 176.117 -0.002 0.000 1.081 112 I CA 1.274 62.571 61.300 -0.005 0.000 1.353 112 I CB -0.381 37.621 38.000 0.004 0.000 1.054 112 I HN 0.370 nan 8.210 nan 0.000 0.407 113 Q N 0.249 120.073 119.800 0.040 0.000 2.167 113 Q HA -0.132 4.217 4.340 0.015 0.000 0.202 113 Q C 2.162 178.214 176.000 0.088 0.000 0.970 113 Q CA 1.803 57.640 55.803 0.056 0.000 0.855 113 Q CB -0.241 28.529 28.738 0.053 0.000 0.911 113 Q HN 0.603 nan 8.270 nan 0.000 0.438 114 V N -3.021 116.959 119.914 0.110 0.000 3.649 114 V HA 0.175 4.304 4.120 0.015 0.000 0.275 114 V C 0.426 176.688 176.094 0.280 0.000 1.281 114 V CA 0.103 62.523 62.300 0.200 0.000 1.143 114 V CB -0.047 31.926 31.823 0.251 0.000 0.892 114 V HN 0.149 nan 8.190 nan 0.000 0.441 115 S N 0.742 116.514 115.700 0.119 0.000 3.628 115 S HA -0.181 4.298 4.470 0.015 0.000 0.373 115 S C 0.702 175.213 174.600 -0.148 0.000 0.968 115 S CA 0.541 58.774 58.200 0.055 0.000 1.215 115 S CB -1.740 61.575 63.200 0.192 0.000 0.912 115 S HN 1.788 nan 8.310 nan 0.000 0.495 116 A N 0.931 123.497 122.820 -0.423 0.000 2.899 116 A HA 0.487 4.816 4.320 0.015 0.000 0.287 116 A C 1.444 178.572 177.584 -0.760 0.000 1.715 116 A CA -0.022 51.323 52.037 -1.154 0.000 1.393 116 A CB -0.296 18.297 19.000 -0.680 0.000 1.070 116 A HN 0.600 nan 8.150 nan 0.000 0.587 117 V N 3.479 122.855 119.914 -0.897 0.000 2.250 117 V HA -0.229 3.900 4.120 0.015 0.000 0.250 117 V C 0.085 176.101 176.094 -0.130 0.000 1.060 117 V CA 2.737 64.868 62.300 -0.282 0.000 1.030 117 V CB -1.420 30.329 31.823 -0.123 0.000 0.643 117 V HN 0.706 nan 8.190 nan 0.000 0.445 118 P HA -0.093 nan 4.420 nan 0.000 0.218 118 P C 1.875 179.147 177.300 -0.047 0.000 1.149 118 P CA 1.293 64.365 63.100 -0.046 0.000 0.817 118 P CB -0.077 31.631 31.700 0.014 0.000 0.785 119 V N -0.921 118.899 119.914 -0.158 0.000 2.295 119 V HA -0.202 3.927 4.120 0.015 0.000 0.246 119 V C 2.393 178.274 176.094 -0.354 0.000 1.049 119 V CA 1.802 63.930 62.300 -0.288 0.000 1.024 119 V CB -1.419 30.081 31.823 -0.539 0.000 0.648 119 V HN -0.059 nan 8.190 nan 0.000 0.447 120 F N -0.132 119.709 119.950 -0.183 0.000 2.456 120 F HA -0.061 4.473 4.527 0.013 0.000 0.298 120 F C 2.514 178.354 175.800 0.067 0.000 1.104 120 F CA 0.997 58.928 58.000 -0.115 0.000 1.435 120 F CB -0.328 38.569 39.000 -0.171 0.000 1.078 120 F HN 0.136 nan 8.300 nan 0.000 0.546 121 Q N -0.350 119.627 119.800 0.296 0.000 2.079 121 Q HA -0.257 4.092 4.340 0.015 0.000 0.200 121 Q C 2.138 178.252 176.000 0.191 0.000 0.974 121 Q CA 1.518 57.514 55.803 0.322 0.000 0.840 121 Q CB -0.221 28.632 28.738 0.192 0.000 0.898 121 Q HN 0.284 nan 8.270 nan 0.000 0.430 122 Q N 0.962 120.820 119.800 0.098 0.000 2.079 122 Q HA -0.100 4.249 4.340 0.015 0.000 0.200 122 Q C 1.714 177.751 176.000 0.061 0.000 0.974 122 Q CA 1.321 57.168 55.803 0.073 0.000 0.840 122 Q CB -0.154 28.617 28.738 0.054 0.000 0.898 122 Q HN 0.395 nan 8.270 nan 0.000 0.430 123 I N 0.221 120.794 120.570 0.005 0.000 2.163 123 I HA -0.324 3.854 4.170 0.015 0.000 0.243 123 I C 2.206 178.363 176.117 0.067 0.000 1.085 123 I CA 1.185 62.480 61.300 -0.008 0.000 1.347 123 I CB -0.536 37.374 38.000 -0.150 0.000 1.044 123 I HN 0.314 nan 8.210 nan 0.000 0.408 124 A N 0.729 123.630 122.820 0.134 0.000 1.908 124 A HA -0.232 4.097 4.320 0.015 0.000 0.218 124 A C 2.370 180.079 177.584 0.209 0.000 1.181 124 A CA 1.654 53.825 52.037 0.224 0.000 0.627 124 A CB -0.618 18.613 19.000 0.385 0.000 0.818 124 A HN 0.331 nan 8.150 nan 0.000 0.445 125 R N -0.372 120.234 120.500 0.178 0.000 2.091 125 R HA -0.143 4.206 4.340 0.015 0.000 0.238 125 R C 2.100 178.462 176.300 0.103 0.000 1.136 125 R CA 1.687 57.870 56.100 0.138 0.000 0.959 125 R CB -0.308 30.059 30.300 0.111 0.000 0.856 125 R HN 0.693 nan 8.270 nan 0.000 0.437 126 E N -0.010 120.241 120.200 0.085 0.000 2.152 126 E HA -0.107 4.251 4.350 0.015 0.000 0.192 126 E C 2.044 178.681 176.600 0.062 0.000 0.983 126 E CA 0.938 57.376 56.400 0.062 0.000 0.818 126 E CB 0.112 29.841 29.700 0.048 0.000 0.758 126 E HN 0.090 nan 8.360 nan 0.000 0.467 127 V N 0.570 120.528 119.914 0.074 0.000 2.261 127 V HA -0.116 4.013 4.120 0.015 0.000 0.246 127 V C 1.169 177.316 176.094 0.088 0.000 1.047 127 V CA 1.472 63.816 62.300 0.073 0.000 1.015 127 V CB -1.028 30.843 31.823 0.080 0.000 0.642 127 V HN 0.532 nan 8.190 nan 0.000 0.446 128 G N -0.714 108.150 108.800 0.108 0.000 2.712 128 G HA2 -0.210 3.759 3.960 0.015 0.000 0.686 128 G HA3 -0.210 3.759 3.960 0.015 0.000 0.686 128 G C 0.312 175.263 174.900 0.085 0.000 1.321 128 G CA 0.202 45.358 45.100 0.093 0.000 0.813 128 G HN 0.345 nan 8.290 nan 0.000 0.599 129 E N -0.438 119.798 120.200 0.060 0.000 2.058 129 E HA -0.132 4.227 4.350 0.015 0.000 0.194 129 E C 2.625 179.223 176.600 -0.005 0.000 0.997 129 E CA 2.013 58.422 56.400 0.014 0.000 0.801 129 E CB -0.112 29.588 29.700 -0.000 0.000 0.746 129 E HN 0.509 nan 8.360 nan 0.000 0.450 130 V N 1.099 121.017 119.914 0.007 0.000 2.295 130 V HA -0.265 3.864 4.120 0.015 0.000 0.246 130 V C 2.500 178.594 176.094 0.001 0.000 1.049 130 V CA 2.150 64.447 62.300 -0.006 0.000 1.024 130 V CB -0.513 31.309 31.823 -0.002 0.000 0.648 130 V HN 0.269 nan 8.190 nan 0.000 0.447 131 R N -1.080 119.447 120.500 0.045 0.000 2.090 131 R HA -0.115 4.234 4.340 0.015 0.000 0.228 131 R C 2.249 178.646 176.300 0.162 0.000 1.110 131 R CA 1.613 57.778 56.100 0.109 0.000 0.973 131 R CB -0.395 30.007 30.300 0.169 0.000 0.869 131 R HN 0.388 nan 8.270 nan 0.000 0.440 132 M N 1.024 120.689 119.600 0.107 0.000 2.086 132 M HA -0.202 4.287 4.480 0.015 0.000 0.261 132 M C 2.178 178.486 176.300 0.013 0.000 1.067 132 M CA 1.774 57.131 55.300 0.095 0.000 1.116 132 M CB -0.199 32.450 32.600 0.081 0.000 1.348 132 M HN -0.086 nan 8.290 nan 0.000 0.407 133 Q N 0.214 119.987 119.800 -0.046 0.000 2.084 133 Q HA -0.224 4.124 4.340 0.015 0.000 0.202 133 Q C 2.062 178.008 176.000 -0.090 0.000 0.978 133 Q CA 2.358 58.113 55.803 -0.079 0.000 0.844 133 Q CB -0.352 28.337 28.738 -0.081 0.000 0.898 133 Q HN 0.615 nan 8.270 nan 0.000 0.426 134 K N -1.203 119.127 120.400 -0.116 0.000 2.032 134 K HA -0.209 4.119 4.320 0.015 0.000 0.209 134 K C 1.841 178.232 176.600 -0.348 0.000 1.048 134 K CA 1.645 57.793 56.287 -0.232 0.000 0.927 134 K CB -0.315 32.000 32.500 -0.309 0.000 0.712 134 K HN 0.315 nan 8.250 nan 0.000 0.441 135 Y N 1.032 121.168 120.300 -0.275 0.000 2.263 135 Y HA -0.101 4.458 4.550 0.015 0.000 0.292 135 Y C 2.064 177.554 175.900 -0.684 0.000 1.130 135 Y CA 0.944 58.693 58.100 -0.586 0.000 1.179 135 Y CB 0.012 38.091 38.460 -0.635 0.000 0.998 135 Y HN 0.011 nan 8.280 nan 0.000 0.532 136 L N 0.046 121.159 121.223 -0.183 0.000 2.201 136 L HA -0.221 4.127 4.340 0.015 0.000 0.212 136 L C 2.434 179.326 176.870 0.036 0.000 1.105 136 L CA 1.414 56.243 54.840 -0.018 0.000 0.775 136 L CB -0.466 41.641 42.059 0.080 0.000 0.913 136 L HN 0.208 nan 8.230 nan 0.000 0.440 137 K N 0.911 121.286 120.400 -0.041 0.000 2.025 137 K HA -0.173 4.156 4.320 0.015 0.000 0.207 137 K C 2.130 178.739 176.600 0.014 0.000 1.049 137 K CA 1.239 57.519 56.287 -0.012 0.000 0.933 137 K CB 0.104 32.572 32.500 -0.053 0.000 0.714 137 K HN 0.154 nan 8.250 nan 0.000 0.438 138 K N -0.164 120.198 120.400 -0.064 0.000 2.063 138 K HA -0.141 4.188 4.320 0.015 0.000 0.208 138 K C 1.867 178.644 176.600 0.295 0.000 1.048 138 K CA 1.715 58.020 56.287 0.030 0.000 0.928 138 K CB -0.167 32.283 32.500 -0.083 0.000 0.713 138 K HN 0.256 nan 8.250 nan 0.000 0.442 139 F N 0.754 120.804 119.950 0.166 0.000 2.780 139 F HA 0.027 4.564 4.527 0.016 0.000 0.299 139 F C 0.527 176.470 175.800 0.238 0.000 1.146 139 F CA -0.489 57.664 58.000 0.256 0.000 1.428 139 F CB 0.133 39.333 39.000 0.333 0.000 1.115 139 F HN -0.143 nan 8.300 nan 0.000 0.583 140 S N 0.192 116.084 115.700 0.320 0.000 3.628 140 S HA -0.301 4.177 4.470 0.015 0.000 0.373 140 S C -0.385 174.344 174.600 0.214 0.000 0.968 140 S CA 0.111 58.435 58.200 0.207 0.000 1.215 140 S CB -2.107 61.183 63.200 0.150 0.000 0.912 140 S HN 0.472 nan 8.310 nan 0.000 0.495 141 Y N 2.098 122.467 120.300 0.114 0.000 2.595 141 Y HA 0.455 5.014 4.550 0.014 0.000 0.347 141 Y C 1.151 177.081 175.900 0.051 0.000 1.025 141 Y CA 1.027 59.154 58.100 0.046 0.000 1.295 141 Y CB -0.127 38.361 38.460 0.045 0.000 1.147 141 Y HN 0.670 nan 8.280 nan 0.000 0.515 142 G N 4.619 113.313 108.800 -0.176 0.000 2.582 142 G HA2 -0.460 3.509 3.960 0.015 0.000 0.288 142 G HA3 -0.460 3.509 3.960 0.015 0.000 0.288 142 G C 0.743 175.653 174.900 0.017 0.000 1.247 142 G CA 0.502 45.544 45.100 -0.097 0.000 0.972 142 G HN 0.898 nan 8.290 nan 0.000 0.557 143 N N 1.076 119.800 118.700 0.039 0.000 2.521 143 N HA 0.004 4.753 4.740 0.015 0.000 0.188 143 N C 1.211 176.751 175.510 0.050 0.000 1.146 143 N CA 1.453 54.526 53.050 0.038 0.000 0.893 143 N CB -0.196 38.309 38.487 0.029 0.000 0.975 143 N HN 1.027 nan 8.380 nan 0.000 0.451 144 Q N -1.473 118.381 119.800 0.090 0.000 2.461 144 Q HA -0.227 4.122 4.340 0.015 0.000 0.264 144 Q C -0.883 175.123 176.000 0.010 0.000 1.085 144 Q CA 0.725 56.574 55.803 0.077 0.000 1.006 144 Q CB -1.955 26.816 28.738 0.054 0.000 1.437 144 Q HN 0.452 nan 8.270 nan 0.000 0.514 145 N N 1.300 120.010 118.700 0.017 0.000 2.462 145 N HA 0.242 4.991 4.740 0.015 0.000 0.242 145 N C 0.230 175.699 175.510 -0.067 0.000 1.010 145 N CA -0.302 52.735 53.050 -0.021 0.000 0.939 145 N CB 0.503 38.996 38.487 0.009 0.000 1.127 145 N HN 0.443 nan 8.380 nan 0.000 0.509 146 I N 0.641 121.083 120.570 -0.213 0.000 3.884 146 I HA 0.267 4.445 4.170 0.015 0.000 0.330 146 I C 0.417 176.398 176.117 -0.226 0.000 1.451 146 I CA -0.646 60.353 61.300 -0.502 0.000 1.165 146 I CB -0.230 37.122 38.000 -1.081 0.000 1.097 146 I HN 0.220 nan 8.210 nan 0.000 0.404 147 S N 0.612 116.270 115.700 -0.071 0.000 2.585 147 S HA 0.627 5.106 4.470 0.015 0.000 0.273 147 S C 1.026 175.657 174.600 0.052 0.000 1.339 147 S CA 0.332 58.526 58.200 -0.011 0.000 1.028 147 S CB 1.262 64.456 63.200 -0.009 0.000 0.906 147 S HN 0.895 nan 8.310 nan 0.000 0.528 148 G N 0.217 109.048 108.800 0.051 0.000 2.205 148 G HA2 0.416 4.384 3.960 0.015 0.000 0.180 148 G HA3 0.416 4.384 3.960 0.015 0.000 0.180 148 G C 0.693 175.625 174.900 0.053 0.000 1.004 148 G CA -0.084 45.046 45.100 0.049 0.000 0.670 148 G HN 2.455 nan 8.290 nan 0.000 0.496 149 G N -1.202 107.651 108.800 0.089 0.000 2.885 149 G HA2 0.251 4.220 3.960 0.015 0.000 0.685 149 G HA3 0.251 4.220 3.960 0.015 0.000 0.685 149 G C 0.396 175.426 174.900 0.215 0.000 1.216 149 G CA -0.049 45.107 45.100 0.094 0.000 0.790 149 G HN 1.300 nan 8.290 nan 0.000 0.631 150 I N 0.771 121.475 120.570 0.224 0.000 2.454 150 I HA 0.003 4.182 4.170 0.015 0.000 0.254 150 I C 1.994 178.362 176.117 0.418 0.000 1.156 150 I CA 2.342 63.873 61.300 0.384 0.000 1.433 150 I CB 0.036 38.187 38.000 0.251 0.000 1.082 150 I HN 0.629 nan 8.210 nan 0.000 0.432 151 D N -1.296 119.198 120.400 0.158 0.000 2.368 151 D HA 0.035 4.684 4.640 0.015 0.000 0.218 151 D C 1.225 177.235 176.300 -0.483 0.000 1.112 151 D CA 0.230 54.232 54.000 0.004 0.000 0.834 151 D CB -0.162 40.669 40.800 0.051 0.000 0.953 151 D HN 0.308 nan 8.370 nan 0.000 0.505 152 K N -0.519 119.576 120.400 -0.508 0.000 2.558 152 K HA 0.118 4.446 4.320 0.015 0.000 0.215 152 K C 0.977 177.199 176.600 -0.631 0.000 1.298 152 K CA -0.108 55.779 56.287 -0.667 0.000 1.008 152 K CB 0.162 32.482 32.500 -0.300 0.000 1.073 152 K HN 0.125 nan 8.250 nan 0.000 0.606 153 F N 0.453 120.209 119.950 -0.323 0.000 2.216 153 F HA -0.151 4.385 4.527 0.014 0.000 0.300 153 F C 1.723 177.451 175.800 -0.120 0.000 1.085 153 F CA 0.629 58.547 58.000 -0.136 0.000 1.326 153 F CB -0.846 38.146 39.000 -0.015 0.000 1.027 153 F HN 0.130 nan 8.300 nan 0.000 0.497 154 W N 2.035 122.941 121.300 -0.656 0.000 3.139 154 W HA 0.327 4.996 4.660 0.016 0.000 0.260 154 W C 1.065 177.471 176.519 -0.189 0.000 1.312 154 W CA 0.373 57.438 57.345 -0.467 0.000 1.606 154 W CB -0.668 28.246 29.460 -0.911 0.000 1.118 154 W HN 0.178 nan 8.180 nan 0.000 0.675 155 L N -2.339 118.538 121.223 -0.576 0.000 2.685 155 L HA 0.519 4.868 4.340 0.015 0.000 0.235 155 L C 1.576 178.325 176.870 -0.201 0.000 1.070 155 L CA 0.429 55.063 54.840 -0.344 0.000 0.888 155 L CB -0.179 41.586 42.059 -0.491 0.000 1.203 155 L HN -0.043 nan 8.230 nan 0.000 0.499 156 E N 0.700 120.769 120.200 -0.219 0.000 2.633 156 E HA 0.251 4.610 4.350 0.015 0.000 0.222 156 E C 1.125 177.687 176.600 -0.064 0.000 0.899 156 E CA 0.252 56.580 56.400 -0.121 0.000 1.292 156 E CB 1.114 30.731 29.700 -0.137 0.000 1.257 156 E HN 0.474 nan 8.360 nan 0.000 0.626 157 G N 0.743 109.511 108.800 -0.053 0.000 2.666 157 G HA2 0.002 3.971 3.960 0.015 0.000 0.207 157 G HA3 0.002 3.971 3.960 0.015 0.000 0.207 157 G C 0.652 175.585 174.900 0.054 0.000 1.481 157 G CA -0.062 45.050 45.100 0.021 0.000 1.071 157 G HN -0.088 nan 8.290 nan 0.000 0.572 158 Q N -0.931 118.917 119.800 0.081 0.000 2.282 158 Q HA 0.203 4.552 4.340 0.015 0.000 0.206 158 Q C 0.322 176.378 176.000 0.093 0.000 0.878 158 Q CA -0.504 55.339 55.803 0.068 0.000 0.944 158 Q CB 0.274 29.037 28.738 0.041 0.000 1.100 158 Q HN 0.244 nan 8.270 nan 0.000 0.509 159 L N 2.449 123.762 121.223 0.151 0.000 2.410 159 L HA 0.142 4.490 4.340 0.015 0.000 0.273 159 L C -0.450 176.523 176.870 0.173 0.000 1.152 159 L CA 0.640 55.590 54.840 0.183 0.000 0.855 159 L CB 0.310 42.547 42.059 0.295 0.000 1.129 159 L HN -0.092 nan 8.230 nan 0.000 0.463 160 R N 6.226 126.814 120.500 0.146 0.000 2.673 160 R HA 0.615 4.964 4.340 0.015 0.000 0.281 160 R C -1.391 174.969 176.300 0.100 0.000 0.991 160 R CA -0.708 55.475 56.100 0.139 0.000 0.896 160 R CB 2.014 32.355 30.300 0.068 0.000 1.201 160 R HN 0.777 nan 8.270 nan 0.000 0.457 161 I N 0.530 121.186 120.570 0.143 0.000 2.752 161 I HA 0.314 4.493 4.170 0.015 0.000 0.295 161 I C -0.252 176.020 176.117 0.259 0.000 1.219 161 I CA -0.364 60.959 61.300 0.038 0.000 1.030 161 I CB 2.364 40.201 38.000 -0.273 0.000 1.259 161 I HN 0.816 nan 8.210 nan 0.000 0.423 162 S N 5.049 120.859 115.700 0.184 0.000 2.693 162 S HA 0.615 5.094 4.470 0.015 0.000 0.276 162 S C 1.033 175.868 174.600 0.392 0.000 1.192 162 S CA 0.027 58.410 58.200 0.305 0.000 0.994 162 S CB 1.738 65.028 63.200 0.150 0.000 1.012 162 S HN 0.832 nan 8.310 nan 0.000 0.550 163 A N 0.951 124.033 122.820 0.436 0.000 1.902 163 A HA 0.012 4.341 4.320 0.015 0.000 0.217 163 A C 2.146 179.868 177.584 0.229 0.000 1.181 163 A CA 1.677 53.965 52.037 0.419 0.000 0.623 163 A CB -1.420 17.778 19.000 0.329 0.000 0.818 163 A HN 0.798 nan 8.150 nan 0.000 0.443 164 V N 1.100 121.109 119.914 0.158 0.000 2.332 164 V HA -0.263 3.866 4.120 0.015 0.000 0.248 164 V C 2.522 178.653 176.094 0.061 0.000 1.055 164 V CA 2.237 64.592 62.300 0.092 0.000 1.038 164 V CB -0.953 30.910 31.823 0.067 0.000 0.651 164 V HN 0.689 nan 8.190 nan 0.000 0.450 165 N N -0.304 118.427 118.700 0.051 0.000 2.188 165 N HA -0.163 4.586 4.740 0.015 0.000 0.184 165 N C 1.933 177.442 175.510 -0.002 0.000 1.018 165 N CA 1.290 54.339 53.050 -0.001 0.000 0.858 165 N CB -0.125 38.327 38.487 -0.058 0.000 0.989 165 N HN 0.506 nan 8.380 nan 0.000 0.426 166 Q N 0.091 119.898 119.800 0.012 0.000 2.050 166 Q HA -0.071 4.277 4.340 0.015 0.000 0.202 166 Q C 2.131 178.186 176.000 0.091 0.000 0.980 166 Q CA 1.069 56.891 55.803 0.031 0.000 0.840 166 Q CB -0.365 28.374 28.738 0.001 0.000 0.898 166 Q HN 0.245 nan 8.270 nan 0.000 0.424 167 V N 1.543 121.495 119.914 0.062 0.000 2.343 167 V HA -0.253 3.875 4.120 0.015 0.000 0.247 167 V C 2.077 178.097 176.094 -0.123 0.000 1.051 167 V CA 1.881 64.182 62.300 0.003 0.000 1.036 167 V CB -0.501 31.341 31.823 0.033 0.000 0.654 167 V HN 0.377 nan 8.190 nan 0.000 0.451 168 E N -0.614 119.544 120.200 -0.069 0.000 2.077 168 E HA -0.250 4.109 4.350 0.015 0.000 0.193 168 E C 2.038 178.582 176.600 -0.094 0.000 0.989 168 E CA 1.678 58.014 56.400 -0.107 0.000 0.800 168 E CB -0.260 29.420 29.700 -0.033 0.000 0.746 168 E HN 0.632 nan 8.360 nan 0.000 0.452 169 F N 1.394 121.266 119.950 -0.131 0.000 2.102 169 F HA -0.137 4.400 4.527 0.017 0.000 0.298 169 F C 1.859 177.567 175.800 -0.153 0.000 1.105 169 F CA 1.244 59.181 58.000 -0.104 0.000 1.239 169 F CB -0.150 38.841 39.000 -0.015 0.000 0.991 169 F HN -0.096 nan 8.300 nan 0.000 0.474 170 L N 0.207 121.301 121.223 -0.214 0.000 2.093 170 L HA -0.193 4.156 4.340 0.015 0.000 0.208 170 L C 2.547 179.117 176.870 -0.499 0.000 1.085 170 L CA 1.841 56.522 54.840 -0.265 0.000 0.755 170 L CB -0.882 41.233 42.059 0.095 0.000 0.904 170 L HN 0.281 nan 8.230 nan 0.000 0.435 171 E N 0.086 119.886 120.200 -0.667 0.000 2.077 171 E HA -0.208 4.151 4.350 0.015 0.000 0.193 171 E C 2.195 178.474 176.600 -0.535 0.000 0.989 171 E CA 1.565 57.378 56.400 -0.979 0.000 0.800 171 E CB 0.105 29.114 29.700 -1.152 0.000 0.746 171 E HN 0.367 nan 8.360 nan 0.000 0.452 172 S N 0.808 116.238 115.700 -0.449 0.000 2.370 172 S HA -0.175 4.304 4.470 0.015 0.000 0.226 172 S C 1.837 176.191 174.600 -0.410 0.000 1.033 172 S CA 1.132 59.116 58.200 -0.360 0.000 1.011 172 S CB -0.369 62.650 63.200 -0.302 0.000 0.852 172 S HN 0.299 nan 8.310 nan 0.000 0.457 173 L N 0.895 121.783 121.223 -0.558 0.000 2.017 173 L HA -0.089 4.259 4.340 0.015 0.000 0.208 173 L C 2.033 178.653 176.870 -0.418 0.000 1.073 173 L CA 1.827 56.364 54.840 -0.504 0.000 0.745 173 L CB -1.093 40.638 42.059 -0.546 0.000 0.894 173 L HN 0.372 nan 8.230 nan 0.000 0.432 174 Y N 0.044 119.913 120.300 -0.719 0.000 2.151 174 Y HA -0.240 4.320 4.550 0.016 0.000 0.284 174 Y C 2.011 177.667 175.900 -0.407 0.000 1.166 174 Y CA 2.117 59.760 58.100 -0.762 0.000 1.163 174 Y CB -0.325 37.577 38.460 -0.930 0.000 0.974 174 Y HN 0.232 nan 8.280 nan 0.000 0.511 175 L N 0.729 121.757 121.223 -0.325 0.000 2.599 175 L HA -0.040 4.309 4.340 0.015 0.000 0.230 175 L C 0.286 177.005 176.870 -0.252 0.000 1.141 175 L CA 0.573 55.239 54.840 -0.291 0.000 0.877 175 L CB -0.497 41.467 42.059 -0.158 0.000 1.009 175 L HN 0.312 nan 8.230 nan 0.000 0.447 176 N N 0.349 118.893 118.700 -0.259 0.000 2.741 176 N HA -0.212 4.537 4.740 0.015 0.000 0.250 176 N C 0.641 176.060 175.510 -0.151 0.000 1.115 176 N CA 0.924 53.858 53.050 -0.193 0.000 0.724 176 N CB -1.075 37.315 38.487 -0.162 0.000 1.090 176 N HN 0.470 nan 8.380 nan 0.000 0.558 177 K N 0.092 120.392 120.400 -0.168 0.000 2.374 177 K HA 0.223 4.551 4.320 0.015 0.000 0.196 177 K C 0.917 177.460 176.600 -0.095 0.000 1.023 177 K CA 0.035 56.250 56.287 -0.119 0.000 1.103 177 K CB 0.445 32.872 32.500 -0.122 0.000 0.848 177 K HN 0.213 nan 8.250 nan 0.000 0.528 178 L N 1.192 122.327 121.223 -0.146 0.000 2.473 178 L HA 0.010 4.359 4.340 0.015 0.000 0.268 178 L C 0.508 177.417 176.870 0.065 0.000 1.215 178 L CA -0.027 54.754 54.840 -0.100 0.000 0.823 178 L CB 0.731 42.581 42.059 -0.349 0.000 1.099 178 L HN -0.049 nan 8.230 nan 0.000 0.483 179 S N 1.995 117.850 115.700 0.257 0.000 4.120 179 S HA 0.469 4.948 4.470 0.015 0.000 0.215 179 S C 0.045 174.857 174.600 0.352 0.000 1.347 179 S CA -0.288 58.071 58.200 0.265 0.000 0.889 179 S CB -0.509 62.839 63.200 0.246 0.000 1.585 179 S HN 0.623 nan 8.310 nan 0.000 0.447 180 A N 1.572 124.521 122.820 0.214 0.000 2.610 180 A HA 0.741 5.070 4.320 0.015 0.000 0.291 180 A C 0.017 177.648 177.584 0.078 0.000 1.086 180 A CA -0.922 51.227 52.037 0.187 0.000 0.677 180 A CB 0.492 19.608 19.000 0.193 0.000 1.278 180 A HN 0.562 nan 8.150 nan 0.000 0.414 181 S N 0.350 116.084 115.700 0.057 0.000 2.573 181 S HA 0.154 4.633 4.470 0.015 0.000 0.277 181 S C 0.980 175.576 174.600 -0.007 0.000 1.346 181 S CA 0.656 58.868 58.200 0.021 0.000 1.034 181 S CB 0.830 64.040 63.200 0.016 0.000 0.879 181 S HN 0.963 nan 8.310 nan 0.000 0.528 182 K N 1.677 122.064 120.400 -0.021 0.000 2.057 182 K HA -0.172 4.157 4.320 0.015 0.000 0.207 182 K C 1.971 178.548 176.600 -0.038 0.000 1.049 182 K CA 1.812 58.073 56.287 -0.042 0.000 0.931 182 K CB -0.278 32.194 32.500 -0.047 0.000 0.714 182 K HN 0.827 nan 8.250 nan 0.000 0.440 183 E N 0.281 120.466 120.200 -0.026 0.000 2.049 183 E HA -0.218 4.141 4.350 0.015 0.000 0.198 183 E C 1.868 178.453 176.600 -0.026 0.000 1.007 183 E CA 1.478 57.863 56.400 -0.025 0.000 0.809 183 E CB -0.113 29.575 29.700 -0.020 0.000 0.749 183 E HN 0.364 nan 8.360 nan 0.000 0.450 184 N N 0.649 119.337 118.700 -0.021 0.000 2.244 184 N HA -0.139 4.610 4.740 0.015 0.000 0.183 184 N C 1.747 177.242 175.510 -0.026 0.000 1.016 184 N CA 0.942 53.980 53.050 -0.020 0.000 0.866 184 N CB -0.122 38.358 38.487 -0.011 0.000 0.980 184 N HN 0.282 nan 8.380 nan 0.000 0.430 185 Q N 0.280 120.056 119.800 -0.041 0.000 2.079 185 Q HA 0.028 4.377 4.340 0.015 0.000 0.200 185 Q C 2.127 178.107 176.000 -0.033 0.000 0.974 185 Q CA 0.746 56.511 55.803 -0.064 0.000 0.840 185 Q CB -0.071 28.602 28.738 -0.108 0.000 0.898 185 Q HN 0.337 nan 8.270 nan 0.000 0.430 186 L N 0.239 121.445 121.223 -0.029 0.000 2.083 186 L HA -0.198 4.151 4.340 0.015 0.000 0.209 186 L C 2.265 179.147 176.870 0.020 0.000 1.083 186 L CA 0.944 55.782 54.840 -0.004 0.000 0.752 186 L CB -0.327 41.722 42.059 -0.016 0.000 0.899 186 L HN 0.249 nan 8.230 nan 0.000 0.433 187 I N -0.981 119.589 120.570 0.001 0.000 2.179 187 I HA -0.274 3.905 4.170 0.015 0.000 0.242 187 I C 2.376 178.509 176.117 0.028 0.000 1.088 187 I CA 1.137 62.436 61.300 -0.000 0.000 1.357 187 I CB -0.216 37.769 38.000 -0.024 0.000 1.051 187 I HN 0.011 nan 8.210 nan 0.000 0.409 188 V N 0.612 120.544 119.914 0.030 0.000 2.427 188 V HA -0.244 3.884 4.120 0.015 0.000 0.248 188 V C 2.385 178.534 176.094 0.092 0.000 1.051 188 V CA 1.621 63.950 62.300 0.047 0.000 1.048 188 V CB -0.661 31.175 31.823 0.023 0.000 0.666 188 V HN 0.362 nan 8.190 nan 0.000 0.456 189 K N -0.019 120.460 120.400 0.130 0.000 2.032 189 K HA -0.259 4.070 4.320 0.015 0.000 0.209 189 K C 2.254 179.023 176.600 0.281 0.000 1.048 189 K CA 1.947 58.392 56.287 0.265 0.000 0.927 189 K CB -0.197 32.460 32.500 0.262 0.000 0.712 189 K HN 0.508 nan 8.250 nan 0.000 0.441 190 E N 0.366 120.665 120.200 0.164 0.000 2.153 190 E HA -0.160 4.199 4.350 0.015 0.000 0.194 190 E C 1.757 178.374 176.600 0.030 0.000 0.988 190 E CA 0.803 57.256 56.400 0.088 0.000 0.811 190 E CB 0.012 29.749 29.700 0.061 0.000 0.746 190 E HN 0.330 nan 8.360 nan 0.000 0.466 191 A N 0.472 123.320 122.820 0.047 0.000 2.070 191 A HA -0.084 4.245 4.320 0.015 0.000 0.220 191 A C 1.912 179.499 177.584 0.004 0.000 1.159 191 A CA 0.732 52.788 52.037 0.033 0.000 0.656 191 A CB -0.236 18.796 19.000 0.052 0.000 0.800 191 A HN 0.278 nan 8.150 nan 0.000 0.453 192 L N -0.180 121.041 121.223 -0.002 0.000 2.592 192 L HA 0.102 4.450 4.340 0.015 0.000 0.227 192 L C 0.044 176.793 176.870 -0.202 0.000 1.127 192 L CA -0.382 54.422 54.840 -0.061 0.000 0.884 192 L CB 0.242 42.276 42.059 -0.041 0.000 1.065 192 L HN 0.034 nan 8.230 nan 0.000 0.457 193 V N 0.947 120.682 119.914 -0.297 0.000 2.540 193 V HA -0.049 4.080 4.120 0.015 0.000 0.297 193 V C 1.407 177.382 176.094 -0.199 0.000 1.024 193 V CA 1.222 63.259 62.300 -0.437 0.000 1.105 193 V CB 0.914 32.511 31.823 -0.376 0.000 0.938 193 V HN 0.495 nan 8.190 nan 0.000 0.482 194 T N 0.563 115.022 114.554 -0.158 0.000 2.969 194 T HA 0.281 4.640 4.350 0.015 0.000 0.258 194 T C 0.253 174.953 174.700 -0.001 0.000 0.962 194 T CA -0.118 61.964 62.100 -0.031 0.000 0.903 194 T CB 0.424 69.330 68.868 0.063 0.000 1.177 194 T HN 0.597 nan 8.240 nan 0.000 0.511 195 E N 0.300 120.487 120.200 -0.022 0.000 2.290 195 E HA 0.648 5.007 4.350 0.015 0.000 0.274 195 E C -1.920 174.687 176.600 0.011 0.000 0.889 195 E CA -0.909 55.511 56.400 0.034 0.000 0.760 195 E CB 2.066 31.837 29.700 0.117 0.000 1.206 195 E HN 0.392 nan 8.360 nan 0.000 0.419 196 A N 2.670 125.514 122.820 0.040 0.000 2.381 196 A HA 0.897 5.226 4.320 0.015 0.000 0.299 196 A C -1.312 176.319 177.584 0.078 0.000 1.049 196 A CA -0.007 52.053 52.037 0.039 0.000 0.715 196 A CB 1.630 20.632 19.000 0.003 0.000 1.222 196 A HN 0.637 nan 8.150 nan 0.000 0.428 197 A N 2.859 125.745 122.820 0.110 0.000 2.594 197 A HA 0.870 5.199 4.320 0.015 0.000 0.291 197 A C -2.424 175.221 177.584 0.101 0.000 1.105 197 A CA -1.335 50.765 52.037 0.106 0.000 0.694 197 A CB 0.412 19.494 19.000 0.137 0.000 1.291 197 A HN 0.424 nan 8.150 nan 0.000 0.410 198 P HA -0.115 nan 4.420 nan 0.000 0.216 198 P C 0.386 177.740 177.300 0.090 0.000 1.153 198 P CA 1.613 64.755 63.100 0.071 0.000 0.858 198 P CB 0.305 32.037 31.700 0.054 0.000 0.789 199 E N -3.269 117.002 120.200 0.118 0.000 2.789 199 E HA 0.202 4.561 4.350 0.015 0.000 0.208 199 E C -0.798 175.942 176.600 0.233 0.000 0.988 199 E CA -0.256 56.228 56.400 0.139 0.000 1.092 199 E CB 0.273 30.041 29.700 0.113 0.000 1.066 199 E HN 0.245 nan 8.360 nan 0.000 0.465 200 Y N 0.712 121.046 120.300 0.057 0.000 2.358 200 Y HA 0.411 4.969 4.550 0.013 0.000 0.324 200 Y C -2.004 173.933 175.900 0.061 0.000 1.123 200 Y CA -1.217 56.920 58.100 0.063 0.000 1.067 200 Y CB 1.305 39.791 38.460 0.043 0.000 1.230 200 Y HN 0.027 nan 8.280 nan 0.000 0.429 201 L N 6.771 127.849 121.223 -0.241 0.000 2.464 201 L HA 0.798 5.146 4.340 0.015 0.000 0.266 201 L C -1.914 174.813 176.870 -0.239 0.000 0.965 201 L CA -0.675 54.079 54.840 -0.145 0.000 0.833 201 L CB 2.086 44.154 42.059 0.014 0.000 1.296 201 L HN 0.396 nan 8.230 nan 0.000 0.405 202 V N 4.185 123.966 119.914 -0.223 0.000 2.495 202 V HA 0.529 4.658 4.120 0.015 0.000 0.298 202 V C -0.566 175.339 176.094 -0.315 0.000 1.031 202 V CA -0.610 61.568 62.300 -0.203 0.000 0.871 202 V CB 1.652 33.434 31.823 -0.068 0.000 0.988 202 V HN 0.677 nan 8.190 nan 0.000 0.432 203 H N 3.090 121.795 119.070 -0.609 0.000 2.481 203 H HA 0.716 5.279 4.556 0.012 0.000 0.333 203 H C -0.195 174.746 175.328 -0.646 0.000 1.066 203 H CA -0.235 55.354 56.048 -0.766 0.000 1.209 203 H CB 2.163 30.986 29.762 -1.564 0.000 1.445 203 H HN 0.794 nan 8.280 nan 0.000 0.488 204 S N 2.886 118.437 115.700 -0.248 0.000 2.615 204 S HA 0.598 5.077 4.470 0.015 0.000 0.269 204 S C -1.239 173.363 174.600 0.003 0.000 1.161 204 S CA -1.079 57.017 58.200 -0.173 0.000 0.817 204 S CB 3.339 66.543 63.200 0.007 0.000 1.131 204 S HN 0.529 nan 8.310 nan 0.000 0.467 205 K N 0.875 121.313 120.400 0.064 0.000 2.543 205 K HA 0.615 4.944 4.320 0.015 0.000 0.255 205 K C -0.633 176.174 176.600 0.345 0.000 0.934 205 K CA -0.022 56.362 56.287 0.161 0.000 0.810 205 K CB 1.931 34.455 32.500 0.039 0.000 1.315 205 K HN 1.041 nan 8.250 nan 0.000 0.433 206 T N -0.346 114.434 114.554 0.377 0.000 2.912 206 T HA 0.880 5.239 4.350 0.015 0.000 0.280 206 T C 0.269 175.178 174.700 0.348 0.000 0.989 206 T CA -0.600 61.762 62.100 0.435 0.000 0.995 206 T CB 1.624 70.681 68.868 0.316 0.000 1.077 206 T HN 0.622 nan 8.240 nan 0.000 0.531 207 G N -0.198 108.871 108.800 0.448 0.000 2.718 207 G HA2 0.586 4.554 3.960 0.015 0.000 0.295 207 G HA3 0.586 4.554 3.960 0.015 0.000 0.295 207 G C -2.143 173.094 174.900 0.562 0.000 1.421 207 G CA -0.761 44.620 45.100 0.468 0.000 0.902 207 G HN 0.731 nan 8.290 nan 0.000 0.501 208 F N 2.074 122.197 119.950 0.287 0.000 2.915 208 F HA 0.426 4.961 4.527 0.014 0.000 0.350 208 F C 0.941 176.852 175.800 0.186 0.000 1.248 208 F CA -1.114 57.013 58.000 0.212 0.000 1.084 208 F CB 1.663 40.756 39.000 0.156 0.000 1.391 208 F HN 0.528 nan 8.300 nan 0.000 0.548 209 S N 3.107 118.787 115.700 -0.034 0.000 2.489 209 S HA 0.559 5.037 4.470 0.015 0.000 0.228 209 S C 0.913 175.253 174.600 -0.434 0.000 0.995 209 S CA 0.599 58.715 58.200 -0.141 0.000 0.934 209 S CB -0.451 62.764 63.200 0.024 0.000 0.771 209 S HN 1.944 nan 8.310 nan 0.000 0.522 210 G N 0.051 108.265 108.800 -0.976 0.000 2.343 210 G HA2 0.032 4.001 3.960 0.015 0.000 0.465 210 G HA3 0.032 4.001 3.960 0.015 0.000 0.465 210 G C 0.127 174.829 174.900 -0.330 0.000 1.282 210 G CA -0.157 44.435 45.100 -0.846 0.000 0.996 210 G HN 1.060 nan 8.290 nan 0.000 0.521 211 V N -1.108 118.770 119.914 -0.060 0.000 3.650 211 V HA 0.558 4.686 4.120 0.015 0.000 0.271 211 V C 2.213 178.336 176.094 0.048 0.000 1.281 211 V CA 1.539 63.898 62.300 0.099 0.000 1.120 211 V CB -0.619 31.285 31.823 0.134 0.000 0.856 211 V HN 2.878 nan 8.190 nan 0.000 0.443 212 G N 1.939 110.741 108.800 0.004 0.000 2.672 212 G HA2 -0.325 3.644 3.960 0.015 0.000 0.324 212 G HA3 -0.325 3.644 3.960 0.015 0.000 0.324 212 G C 0.370 175.281 174.900 0.020 0.000 1.286 212 G CA 2.032 47.138 45.100 0.010 0.000 1.004 212 G HN 1.587 nan 8.290 nan 0.000 0.548 213 T N -4.136 110.433 114.554 0.025 0.000 2.831 213 T HA 0.804 5.163 4.350 0.015 0.000 0.287 213 T C 1.223 175.941 174.700 0.030 0.000 1.070 213 T CA 0.918 63.033 62.100 0.025 0.000 1.010 213 T CB 1.201 70.081 68.868 0.019 0.000 1.264 213 T HN 1.763 nan 8.240 nan 0.000 0.532 214 E N 0.617 120.833 120.200 0.026 0.000 2.077 214 E HA -0.053 4.306 4.350 0.015 0.000 0.193 214 E C 2.224 178.839 176.600 0.025 0.000 0.989 214 E CA 2.049 58.465 56.400 0.026 0.000 0.800 214 E CB -1.229 28.485 29.700 0.022 0.000 0.746 214 E HN 0.615 nan 8.360 nan 0.000 0.452 215 S N 0.259 115.973 115.700 0.023 0.000 2.436 215 S HA 0.037 4.516 4.470 0.015 0.000 0.228 215 S C 0.526 175.141 174.600 0.026 0.000 1.014 215 S CA 0.714 58.927 58.200 0.022 0.000 0.950 215 S CB 0.034 63.244 63.200 0.017 0.000 0.784 215 S HN 0.595 nan 8.310 nan 0.000 0.504 216 N N 1.327 120.044 118.700 0.028 0.000 2.790 216 N HA 0.276 5.025 4.740 0.015 0.000 0.256 216 N C -3.022 172.512 175.510 0.039 0.000 1.409 216 N CA -1.115 51.956 53.050 0.034 0.000 0.799 216 N CB 1.796 40.300 38.487 0.028 0.000 1.170 216 N HN 0.197 nan 8.380 nan 0.000 0.507 217 P HA 0.148 nan 4.420 nan 0.000 0.272 217 P C 0.582 177.914 177.300 0.054 0.000 1.240 217 P CA -0.074 63.055 63.100 0.049 0.000 0.791 217 P CB 0.759 32.487 31.700 0.046 0.000 0.978 218 G N -0.547 108.289 108.800 0.059 0.000 2.563 218 G HA2 0.445 4.414 3.960 0.015 0.000 0.283 218 G HA3 0.445 4.414 3.960 0.015 0.000 0.283 218 G C -0.920 174.013 174.900 0.054 0.000 1.309 218 G CA -0.423 44.710 45.100 0.055 0.000 1.022 218 G HN 0.494 nan 8.290 nan 0.000 0.501 219 V N -0.883 119.065 119.914 0.057 0.000 2.735 219 V HA 0.799 4.927 4.120 0.015 0.000 0.310 219 V C -0.292 175.860 176.094 0.096 0.000 1.061 219 V CA -0.297 61.965 62.300 -0.063 0.000 0.913 219 V CB 1.632 33.322 31.823 -0.221 0.000 1.005 219 V HN 1.302 nan 8.190 nan 0.000 0.428 220 A N 5.345 128.177 122.820 0.020 0.000 2.365 220 A HA 0.908 5.237 4.320 0.015 0.000 0.318 220 A C -1.661 175.995 177.584 0.120 0.000 1.091 220 A CA -0.576 51.588 52.037 0.212 0.000 0.763 220 A CB 1.120 20.239 19.000 0.199 0.000 1.248 220 A HN 0.903 nan 8.150 nan 0.000 0.442 221 W N 0.071 121.555 121.300 0.306 0.000 2.864 221 W HA 0.650 5.320 4.660 0.015 0.000 0.343 221 W C -1.079 175.752 176.519 0.521 0.000 1.109 221 W CA -0.014 57.555 57.345 0.373 0.000 1.192 221 W CB 1.879 31.520 29.460 0.302 0.000 1.426 221 W HN 0.721 nan 8.180 nan 0.000 0.529 222 W N 4.364 126.079 121.300 0.692 0.000 2.884 222 W HA 0.593 5.261 4.660 0.014 0.000 0.336 222 W C -1.615 175.289 176.519 0.642 0.000 1.038 222 W CA -1.491 56.178 57.345 0.540 0.000 1.247 222 W CB 0.880 30.577 29.460 0.395 0.000 1.351 222 W HN 0.307 nan 8.180 nan 0.000 0.446 223 V N 4.402 124.389 119.914 0.121 0.000 3.040 223 V HA 1.092 5.221 4.120 0.015 0.000 0.312 223 V C -0.079 175.522 176.094 -0.823 0.000 1.115 223 V CA -0.109 62.042 62.300 -0.248 0.000 0.998 223 V CB 1.301 33.101 31.823 -0.038 0.000 1.042 223 V HN 1.294 nan 8.190 nan 0.000 0.433 224 G N 1.558 109.580 108.800 -1.297 0.000 2.398 224 G HA2 0.459 4.428 3.960 0.015 0.000 0.251 224 G HA3 0.459 4.428 3.960 0.015 0.000 0.251 224 G C -1.794 172.647 174.900 -0.766 0.000 1.277 224 G CA -0.013 44.489 45.100 -0.996 0.000 0.927 224 G HN 2.271 nan 8.290 nan 0.000 0.477 225 W N -0.958 120.070 121.300 -0.452 0.000 3.137 225 W HA 0.770 5.436 4.660 0.009 0.000 0.324 225 W C -1.457 175.043 176.519 -0.031 0.000 1.253 225 W CA -1.403 55.800 57.345 -0.237 0.000 1.183 225 W CB 1.310 30.516 29.460 -0.424 0.000 1.424 225 W HN 0.573 nan 8.180 nan 0.000 0.566 226 V N 2.157 122.182 119.914 0.184 0.000 2.487 226 V HA 0.372 4.501 4.120 0.015 0.000 0.298 226 V C -0.626 175.499 176.094 0.052 0.000 1.028 226 V CA -0.968 61.355 62.300 0.038 0.000 0.860 226 V CB 1.501 33.342 31.823 0.030 0.000 0.991 226 V HN 0.625 nan 8.190 nan 0.000 0.427 227 E N 3.617 123.806 120.200 -0.019 0.000 2.092 227 E HA 0.428 4.787 4.350 0.015 0.000 0.271 227 E C -0.623 175.973 176.600 -0.006 0.000 0.919 227 E CA -0.503 55.914 56.400 0.028 0.000 0.760 227 E CB 1.843 31.619 29.700 0.127 0.000 1.106 227 E HN 0.501 nan 8.360 nan 0.000 0.408 228 K N 4.179 124.656 120.400 0.128 0.000 2.450 228 K HA 0.158 4.486 4.320 0.015 0.000 0.257 228 K C -0.297 176.418 176.600 0.192 0.000 0.953 228 K CA -0.120 56.319 56.287 0.255 0.000 0.844 228 K CB 0.729 33.477 32.500 0.412 0.000 1.103 228 K HN 0.599 nan 8.250 nan 0.000 0.429 229 E N 0.296 120.597 120.200 0.168 0.000 3.289 229 E HA -0.338 4.020 4.350 0.015 0.000 0.386 229 E C 0.124 176.775 176.600 0.086 0.000 1.526 229 E CA 2.304 58.774 56.400 0.116 0.000 1.519 229 E CB -1.047 28.718 29.700 0.109 0.000 1.657 229 E HN 0.799 nan 8.360 nan 0.000 0.479 230 T N -0.969 113.623 114.554 0.064 0.000 3.186 230 T HA 0.364 4.723 4.350 0.015 0.000 0.257 230 T C -0.028 174.672 174.700 0.000 0.000 1.029 230 T CA 0.314 62.437 62.100 0.038 0.000 0.916 230 T CB 0.395 69.282 68.868 0.032 0.000 1.041 230 T HN 0.238 nan 8.240 nan 0.000 0.562 231 E N 0.736 120.926 120.200 -0.017 0.000 2.222 231 E HA 0.652 5.011 4.350 0.015 0.000 0.267 231 E C -1.382 175.066 176.600 -0.254 0.000 0.963 231 E CA -1.049 55.257 56.400 -0.158 0.000 0.837 231 E CB 2.098 31.683 29.700 -0.191 0.000 1.183 231 E HN 0.093 nan 8.360 nan 0.000 0.403 232 V N 4.081 123.697 119.914 -0.497 0.000 2.735 232 V HA 0.584 4.713 4.120 0.015 0.000 0.310 232 V C -1.769 173.791 176.094 -0.890 0.000 1.061 232 V CA -0.506 61.424 62.300 -0.617 0.000 0.913 232 V CB 1.120 32.457 31.823 -0.811 0.000 1.005 232 V HN 0.684 nan 8.190 nan 0.000 0.428 233 Y N 5.507 125.543 120.300 -0.441 0.000 2.361 233 Y HA 0.640 5.198 4.550 0.014 0.000 0.337 233 Y C -0.450 175.241 175.900 -0.349 0.000 0.965 233 Y CA -0.660 57.279 58.100 -0.269 0.000 1.091 233 Y CB 1.814 40.262 38.460 -0.018 0.000 1.182 233 Y HN 0.560 nan 8.280 nan 0.000 0.450 234 F N 4.551 124.592 119.950 0.152 0.000 2.399 234 F HA 0.616 5.151 4.527 0.014 0.000 0.334 234 F C -0.299 175.603 175.800 0.171 0.000 1.097 234 F CA -1.026 57.029 58.000 0.090 0.000 1.076 234 F CB 0.986 39.951 39.000 -0.059 0.000 1.162 234 F HN 0.346 nan 8.300 nan 0.000 0.495 235 F N 0.626 120.699 119.950 0.203 0.000 2.613 235 F HA 0.941 5.476 4.527 0.013 0.000 0.310 235 F C -1.380 174.506 175.800 0.143 0.000 1.085 235 F CA -1.658 56.388 58.000 0.076 0.000 0.945 235 F CB 1.451 40.520 39.000 0.115 0.000 1.298 235 F HN 0.601 nan 8.300 nan 0.000 0.455 236 A N 2.717 125.774 122.820 0.394 0.000 2.459 236 A HA 0.735 5.064 4.320 0.015 0.000 0.296 236 A C -2.419 175.603 177.584 0.731 0.000 1.039 236 A CA -0.490 51.844 52.037 0.496 0.000 0.698 236 A CB 1.041 20.262 19.000 0.369 0.000 1.261 236 A HN 1.032 nan 8.150 nan 0.000 0.405 237 F N 3.228 123.602 119.950 0.706 0.000 2.540 237 F HA 0.696 5.232 4.527 0.015 0.000 0.317 237 F C -0.501 175.512 175.800 0.354 0.000 1.104 237 F CA -0.433 57.934 58.000 0.611 0.000 0.913 237 F CB 1.944 41.312 39.000 0.614 0.000 1.170 237 F HN 0.786 nan 8.300 nan 0.000 0.450 238 N N 5.337 123.641 118.700 -0.661 0.000 2.416 238 N HA 0.733 5.482 4.740 0.015 0.000 0.276 238 N C -1.611 173.323 175.510 -0.960 0.000 1.261 238 N CA -0.891 51.641 53.050 -0.863 0.000 0.790 238 N CB 2.040 39.650 38.487 -1.462 0.000 1.554 238 N HN 0.722 nan 8.380 nan 0.000 0.481 239 M N -1.513 117.724 119.600 -0.605 0.000 2.520 239 M HA 0.578 5.067 4.480 0.015 0.000 0.283 239 M C -1.898 174.246 176.300 -0.260 0.000 1.237 239 M CA -0.889 54.210 55.300 -0.336 0.000 0.885 239 M CB 2.038 34.627 32.600 -0.018 0.000 1.727 239 M HN 0.168 nan 8.290 nan 0.000 0.468 240 D N 2.346 122.647 120.400 -0.165 0.000 2.350 240 D HA 0.583 5.232 4.640 0.015 0.000 0.249 240 D C -1.069 175.231 176.300 -0.000 0.000 1.119 240 D CA 0.281 54.230 54.000 -0.085 0.000 0.886 240 D CB 1.806 42.586 40.800 -0.034 0.000 1.195 240 D HN 0.693 nan 8.370 nan 0.000 0.437 241 I N 1.164 121.762 120.570 0.047 0.000 2.607 241 I HA 0.153 4.332 4.170 0.015 0.000 0.290 241 I C -0.964 175.226 176.117 0.122 0.000 1.129 241 I CA -0.551 60.808 61.300 0.097 0.000 1.042 241 I CB 1.806 39.898 38.000 0.153 0.000 1.242 241 I HN 0.195 nan 8.210 nan 0.000 0.421 242 D N 4.595 125.051 120.400 0.094 0.000 2.527 242 D HA 0.193 4.842 4.640 0.015 0.000 0.224 242 D C -0.526 175.826 176.300 0.087 0.000 1.217 242 D CA -0.050 54.003 54.000 0.089 0.000 0.819 242 D CB 0.249 41.084 40.800 0.057 0.000 1.061 242 D HN 0.304 nan 8.370 nan 0.000 0.515 243 N N 0.816 119.568 118.700 0.087 0.000 2.478 243 N HA 0.056 4.805 4.740 0.015 0.000 0.291 243 N C -0.003 175.528 175.510 0.035 0.000 1.090 243 N CA -0.189 52.898 53.050 0.061 0.000 0.911 243 N CB 2.151 40.655 38.487 0.028 0.000 1.546 243 N HN -0.016 nan 8.380 nan 0.000 0.500 244 E N 1.010 121.239 120.200 0.048 0.000 2.267 244 E HA -0.161 4.198 4.350 0.015 0.000 0.197 244 E C 1.291 177.823 176.600 -0.113 0.000 0.998 244 E CA 1.486 57.859 56.400 -0.046 0.000 0.830 244 E CB 0.313 30.031 29.700 0.031 0.000 0.751 244 E HN 0.669 nan 8.360 nan 0.000 0.491 245 S N 0.082 115.744 115.700 -0.062 0.000 2.474 245 S HA -0.063 4.416 4.470 0.015 0.000 0.235 245 S C 1.550 176.096 174.600 -0.091 0.000 0.997 245 S CA 0.521 58.678 58.200 -0.072 0.000 0.949 245 S CB 0.037 63.210 63.200 -0.045 0.000 0.766 245 S HN 0.101 nan 8.310 nan 0.000 0.517 246 K N 0.520 120.867 120.400 -0.089 0.000 2.444 246 K HA 0.251 4.580 4.320 0.015 0.000 0.193 246 K C 1.545 178.066 176.600 -0.132 0.000 1.024 246 K CA -0.034 56.201 56.287 -0.087 0.000 1.077 246 K CB -0.361 32.113 32.500 -0.043 0.000 0.833 246 K HN 0.321 nan 8.250 nan 0.000 0.517 247 L N 2.355 123.455 121.223 -0.205 0.000 2.043 247 L HA -0.150 4.199 4.340 0.015 0.000 0.212 247 L C -1.107 175.636 176.870 -0.213 0.000 1.075 247 L CA 2.017 56.690 54.840 -0.277 0.000 0.752 247 L CB -1.055 40.751 42.059 -0.420 0.000 0.891 247 L HN 0.070 nan 8.230 nan 0.000 0.432 248 P HA -0.126 nan 4.420 nan 0.000 0.225 248 P C 1.947 179.092 177.300 -0.258 0.000 1.148 248 P CA 1.138 64.102 63.100 -0.227 0.000 0.779 248 P CB -0.098 31.482 31.700 -0.200 0.000 0.780 249 L N 0.057 121.154 121.223 -0.211 0.000 2.265 249 L HA -0.105 4.244 4.340 0.015 0.000 0.215 249 L C 2.738 179.417 176.870 -0.320 0.000 1.117 249 L CA 1.046 55.742 54.840 -0.240 0.000 0.782 249 L CB -0.789 41.185 42.059 -0.141 0.000 0.914 249 L HN 0.050 nan 8.230 nan 0.000 0.441 250 R N 0.360 120.738 120.500 -0.203 0.000 2.193 250 R HA -0.141 4.208 4.340 0.015 0.000 0.229 250 R C 1.681 177.726 176.300 -0.425 0.000 1.110 250 R CA 1.142 57.163 56.100 -0.131 0.000 0.988 250 R CB -0.213 30.168 30.300 0.134 0.000 0.871 250 R HN 0.350 nan 8.270 nan 0.000 0.458 251 K N 0.597 120.647 120.400 -0.582 0.000 2.329 251 K HA 0.061 4.389 4.320 0.015 0.000 0.198 251 K C 2.247 178.417 176.600 -0.717 0.000 1.085 251 K CA 0.864 56.603 56.287 -0.914 0.000 0.961 251 K CB 0.439 32.272 32.500 -1.110 0.000 0.971 251 K HN 0.247 nan 8.250 nan 0.000 0.502 252 S N 1.494 116.859 115.700 -0.559 0.000 2.387 252 S HA -0.071 4.408 4.470 0.015 0.000 0.226 252 S C 2.099 176.388 174.600 -0.518 0.000 1.026 252 S CA 0.660 58.584 58.200 -0.461 0.000 0.972 252 S CB -0.480 62.512 63.200 -0.347 0.000 0.814 252 S HN 0.129 nan 8.310 nan 0.000 0.477 253 I N 2.737 122.916 120.570 -0.652 0.000 2.113 253 I HA -0.067 4.112 4.170 0.015 0.000 0.238 253 I C -0.650 174.942 176.117 -0.874 0.000 1.070 253 I CA 1.147 61.988 61.300 -0.764 0.000 1.332 253 I CB -1.317 36.136 38.000 -0.913 0.000 1.044 253 I HN 0.272 nan 8.210 nan 0.000 0.402 254 P HA -0.120 nan 4.420 nan 0.000 0.217 254 P C 1.649 178.462 177.300 -0.813 0.000 1.150 254 P CA 1.617 63.961 63.100 -1.260 0.000 0.832 254 P CB -0.256 30.885 31.700 -0.931 0.000 0.787 255 T N 0.130 114.380 114.554 -0.507 0.000 2.708 255 T HA -0.129 4.229 4.350 0.015 0.000 0.266 255 T C 1.744 176.237 174.700 -0.344 0.000 1.037 255 T CA 1.419 63.320 62.100 -0.332 0.000 1.146 255 T CB -0.476 68.220 68.868 -0.286 0.000 0.865 255 T HN 0.244 nan 8.240 nan 0.000 0.435 256 K N 0.433 120.604 120.400 -0.382 0.000 2.097 256 K HA 0.020 4.349 4.320 0.015 0.000 0.206 256 K C 2.224 178.627 176.600 -0.329 0.000 1.049 256 K CA 1.074 57.175 56.287 -0.309 0.000 0.933 256 K CB -0.304 32.023 32.500 -0.289 0.000 0.717 256 K HN 0.345 nan 8.250 nan 0.000 0.442 257 I N 0.881 121.163 120.570 -0.481 0.000 2.179 257 I HA -0.302 3.876 4.170 0.015 0.000 0.242 257 I C 2.487 178.352 176.117 -0.419 0.000 1.088 257 I CA 1.327 62.292 61.300 -0.559 0.000 1.357 257 I CB -0.190 37.271 38.000 -0.898 0.000 1.051 257 I HN 0.187 nan 8.210 nan 0.000 0.409 258 M N -0.063 119.305 119.600 -0.386 0.000 2.117 258 M HA -0.231 4.258 4.480 0.015 0.000 0.262 258 M C 2.166 178.355 176.300 -0.186 0.000 1.065 258 M CA 1.825 56.979 55.300 -0.242 0.000 1.114 258 M CB -0.479 31.983 32.600 -0.229 0.000 1.361 258 M HN 0.209 nan 8.290 nan 0.000 0.408 259 E N 0.051 120.141 120.200 -0.183 0.000 2.110 259 E HA -0.165 4.194 4.350 0.015 0.000 0.193 259 E C 2.036 178.576 176.600 -0.101 0.000 0.988 259 E CA 1.666 57.986 56.400 -0.134 0.000 0.804 259 E CB -0.129 29.488 29.700 -0.139 0.000 0.745 259 E HN 0.539 nan 8.360 nan 0.000 0.458 260 S N 0.817 116.455 115.700 -0.103 0.000 2.447 260 S HA -0.095 4.383 4.470 0.015 0.000 0.233 260 S C 1.524 176.131 174.600 0.012 0.000 1.006 260 S CA 0.725 58.902 58.200 -0.038 0.000 0.957 260 S CB 0.057 63.244 63.200 -0.021 0.000 0.773 260 S HN 0.113 nan 8.310 nan 0.000 0.507 261 E N 0.709 120.905 120.200 -0.007 0.000 2.479 261 E HA 0.241 4.600 4.350 0.015 0.000 0.193 261 E C 1.308 177.903 176.600 -0.009 0.000 1.049 261 E CA 0.507 56.931 56.400 0.039 0.000 0.870 261 E CB 0.112 29.851 29.700 0.066 0.000 0.944 261 E HN 0.711 nan 8.360 nan 0.000 0.492 262 G N 1.798 110.576 108.800 -0.037 0.000 2.157 262 G HA2 -0.276 3.693 3.960 0.015 0.000 0.248 262 G HA3 -0.276 3.693 3.960 0.015 0.000 0.248 262 G C 0.360 175.224 174.900 -0.059 0.000 0.979 262 G CA -0.014 45.066 45.100 -0.033 0.000 0.650 262 G HN 0.287 nan 8.290 nan 0.000 0.529 263 I N 1.279 121.776 120.570 -0.122 0.000 2.260 263 I HA 0.630 4.809 4.170 0.015 0.000 0.297 263 I C 0.405 176.513 176.117 -0.015 0.000 1.143 263 I CA -0.183 61.049 61.300 -0.114 0.000 1.271 263 I CB 0.407 38.206 38.000 -0.335 0.000 1.461 263 I HN 0.262 nan 8.210 nan 0.000 0.530 264 I N 3.176 123.717 120.570 -0.048 0.000 2.882 264 I HA 0.532 4.711 4.170 0.015 0.000 0.298 264 I C 0.373 176.053 176.117 -0.730 0.000 1.462 264 I CA -0.542 60.582 61.300 -0.292 0.000 1.000 264 I CB 1.947 39.828 38.000 -0.199 0.000 1.340 264 I HN 0.480 nan 8.210 nan 0.000 0.462 265 G N 0.000 108.077 108.800 -1.206 0.000 5.446 265 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 265 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 265 G CA 0.000 44.466 45.100 -1.056 0.000 0.502 265 G HN 0.000 nan 8.290 nan 0.000 0.925