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 1wl3_1_A DATA FIRST_RESID 11 DATA SEQUENCE YELEKVKERI EQILSQFFPE QIMKDLPLYG KMLRVRLSIL SFKNRGVEIG DATA SEQUENCE EDAISSLAAL ELVHLASLLH DDVIDGARFR AGKETINFMY GDKAAVAAGD DATA SEQUENCE LVLVSAFHTV EEIGNNKLRR AFLNVIGKMS EAELIEQLSR YKPITKEEYL DATA SEQUENCE RIVEGKSGAL FGLALQLPAL LEGELGEDLY NLGVTIGTIY QMFDDIMDFA DATA SEQUENCE GMEKIGKDGF LDLKNGVASF PLVTAMEKFP EARQMFENRD WSGLMSFMRE DATA SEQUENCE KGILKECEET LKVLVKNVII ENSWLRD 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 11 Y HA 0.000 nan 4.550 nan 0.000 0.201 11 Y C 0.000 175.874 175.900 -0.044 0.000 1.272 11 Y CA 0.000 58.082 58.100 -0.031 0.000 1.940 11 Y CB 0.000 38.444 38.460 -0.026 0.000 1.050 12 E N 1.749 121.536 120.200 -0.688 0.000 2.047 12 E HA -0.075 4.275 4.350 0.001 0.000 0.191 12 E C 1.915 178.287 176.600 -0.381 0.000 0.987 12 E CA 1.637 57.620 56.400 -0.695 0.000 0.799 12 E CB -0.418 29.047 29.700 -0.391 0.000 0.752 12 E HN 0.438 nan 8.360 nan 0.000 0.449 13 L N 1.233 122.317 121.223 -0.232 0.000 2.089 13 L HA -0.272 4.068 4.340 0.001 0.000 0.213 13 L C 2.110 178.859 176.870 -0.202 0.000 1.079 13 L CA 1.962 56.700 54.840 -0.170 0.000 0.758 13 L CB -0.339 41.657 42.059 -0.105 0.000 0.891 13 L HN 0.072 nan 8.230 nan 0.000 0.433 14 E N -0.661 119.417 120.200 -0.203 0.000 2.112 14 E HA -0.215 4.135 4.350 0.001 0.000 0.190 14 E C 2.104 178.583 176.600 -0.202 0.000 0.979 14 E CA 0.937 57.227 56.400 -0.183 0.000 0.814 14 E CB -0.128 29.504 29.700 -0.112 0.000 0.762 14 E HN 0.278 nan 8.360 nan 0.000 0.460 15 K N -0.332 119.914 120.400 -0.256 0.000 2.217 15 K HA 0.023 4.344 4.320 0.001 0.000 0.202 15 K C 1.699 178.191 176.600 -0.180 0.000 1.051 15 K CA 0.880 57.036 56.287 -0.218 0.000 0.952 15 K CB -0.327 31.990 32.500 -0.304 0.000 0.736 15 K HN 0.098 nan 8.250 nan 0.000 0.453 16 V N 0.967 120.761 119.914 -0.201 0.000 2.323 16 V HA -0.160 3.961 4.120 0.001 0.000 0.244 16 V C 1.980 177.973 176.094 -0.169 0.000 1.041 16 V CA 1.660 63.866 62.300 -0.156 0.000 1.025 16 V CB -0.342 31.395 31.823 -0.144 0.000 0.656 16 V HN 0.303 nan 8.190 nan 0.000 0.451 17 K N -0.100 120.127 120.400 -0.289 0.000 2.160 17 K HA -0.279 4.041 4.320 0.001 0.000 0.206 17 K C 2.139 178.598 176.600 -0.236 0.000 1.047 17 K CA 1.908 57.878 56.287 -0.529 0.000 0.930 17 K CB -0.129 31.833 32.500 -0.896 0.000 0.720 17 K HN 0.526 nan 8.250 nan 0.000 0.450 18 E N 0.574 120.691 120.200 -0.139 0.000 2.072 18 E HA -0.183 4.167 4.350 0.001 0.000 0.190 18 E C 2.065 178.668 176.600 0.005 0.000 0.982 18 E CA 0.774 57.153 56.400 -0.035 0.000 0.803 18 E CB 0.142 29.816 29.700 -0.043 0.000 0.755 18 E HN 0.038 nan 8.360 nan 0.000 0.453 19 R N 0.882 121.372 120.500 -0.016 0.000 2.073 19 R HA -0.102 4.239 4.340 0.001 0.000 0.234 19 R C 2.064 178.397 176.300 0.054 0.000 1.134 19 R CA 1.546 57.655 56.100 0.014 0.000 0.952 19 R CB -0.657 29.640 30.300 -0.005 0.000 0.850 19 R HN 0.232 nan 8.270 nan 0.000 0.433 20 I N 0.518 121.124 120.570 0.060 0.000 2.087 20 I HA -0.345 3.825 4.170 0.001 0.000 0.240 20 I C 2.471 178.677 176.117 0.148 0.000 1.054 20 I CA 2.155 63.526 61.300 0.118 0.000 1.311 20 I CB -0.559 37.552 38.000 0.184 0.000 1.024 20 I HN 0.432 nan 8.210 nan 0.000 0.402 21 E N 0.665 120.977 120.200 0.185 0.000 2.097 21 E HA -0.335 4.015 4.350 0.001 0.000 0.196 21 E C 2.228 178.895 176.600 0.111 0.000 1.000 21 E CA 1.699 58.192 56.400 0.155 0.000 0.804 21 E CB -0.108 29.701 29.700 0.182 0.000 0.740 21 E HN 0.480 nan 8.360 nan 0.000 0.454 22 Q N 0.269 120.128 119.800 0.097 0.000 2.084 22 Q HA -0.179 4.161 4.340 0.001 0.000 0.202 22 Q C 2.227 178.291 176.000 0.105 0.000 0.978 22 Q CA 1.739 57.591 55.803 0.082 0.000 0.844 22 Q CB -0.078 28.697 28.738 0.062 0.000 0.898 22 Q HN 0.420 nan 8.270 nan 0.000 0.426 23 I N 0.488 121.135 120.570 0.129 0.000 2.202 23 I HA -0.286 3.885 4.170 0.001 0.000 0.242 23 I C 2.294 178.573 176.117 0.270 0.000 1.091 23 I CA 0.809 62.220 61.300 0.186 0.000 1.368 23 I CB -0.241 37.857 38.000 0.165 0.000 1.058 23 I HN 0.273 nan 8.210 nan 0.000 0.410 24 L N -0.092 121.268 121.223 0.228 0.000 2.046 24 L HA -0.237 4.104 4.340 0.001 0.000 0.208 24 L C 2.794 179.868 176.870 0.339 0.000 1.077 24 L CA 1.371 56.399 54.840 0.312 0.000 0.747 24 L CB -0.614 41.520 42.059 0.126 0.000 0.896 24 L HN 0.269 nan 8.230 nan 0.000 0.432 25 S N -0.689 115.126 115.700 0.192 0.000 2.368 25 S HA -0.280 4.191 4.470 0.001 0.000 0.226 25 S C 2.033 176.703 174.600 0.117 0.000 1.044 25 S CA 1.543 59.826 58.200 0.139 0.000 1.062 25 S CB -0.148 63.101 63.200 0.082 0.000 0.931 25 S HN 0.389 nan 8.310 nan 0.000 0.440 26 Q N -0.756 119.090 119.800 0.077 0.000 2.077 26 Q HA -0.149 4.192 4.340 0.001 0.000 0.206 26 Q C 1.955 177.843 176.000 -0.187 0.000 0.989 26 Q CA 1.828 57.582 55.803 -0.081 0.000 0.853 26 Q CB -0.377 28.265 28.738 -0.161 0.000 0.907 26 Q HN 0.681 nan 8.270 nan 0.000 0.418 27 F N -1.313 118.614 119.950 -0.039 0.000 2.219 27 F HA 0.003 4.531 4.527 0.001 0.000 0.294 27 F C 0.928 176.583 175.800 -0.241 0.000 1.086 27 F CA 0.336 58.238 58.000 -0.164 0.000 1.330 27 F CB 0.053 38.921 39.000 -0.220 0.000 1.047 27 F HN -0.095 nan 8.300 nan 0.000 0.495 28 F N 0.197 120.222 119.950 0.126 0.000 2.378 28 F HA 0.381 4.909 4.527 0.001 0.000 0.325 28 F C -2.028 173.771 175.800 -0.002 0.000 1.097 28 F CA -2.651 55.374 58.000 0.042 0.000 1.079 28 F CB -0.005 39.008 39.000 0.021 0.000 1.240 28 F HN -0.386 nan 8.300 nan 0.000 0.519 29 P HA 0.087 nan 4.420 nan 0.000 0.275 29 P C 0.235 177.581 177.300 0.077 0.000 1.227 29 P CA -0.067 63.078 63.100 0.074 0.000 0.781 29 P CB 0.979 32.697 31.700 0.031 0.000 0.906 30 E N 3.079 123.308 120.200 0.048 0.000 2.070 30 E HA -0.308 4.042 4.350 0.001 0.000 0.197 30 E C 1.757 178.375 176.600 0.029 0.000 1.004 30 E CA 1.893 58.316 56.400 0.038 0.000 0.805 30 E CB -0.681 29.036 29.700 0.027 0.000 0.744 30 E HN 0.517 nan 8.360 nan 0.000 0.451 31 Q N -0.330 119.485 119.800 0.024 0.000 2.103 31 Q HA -0.262 4.078 4.340 0.001 0.000 0.213 31 Q C 2.218 178.229 176.000 0.019 0.000 1.008 31 Q CA 2.450 58.269 55.803 0.027 0.000 0.879 31 Q CB -0.492 28.257 28.738 0.020 0.000 0.946 31 Q HN 0.474 nan 8.270 nan 0.000 0.413 32 I N 0.023 120.577 120.570 -0.027 0.000 2.928 32 I HA -0.165 4.006 4.170 0.001 0.000 0.266 32 I C 1.809 177.885 176.117 -0.068 0.000 1.234 32 I CA 0.578 61.829 61.300 -0.082 0.000 1.483 32 I CB -0.056 37.862 38.000 -0.137 0.000 1.097 32 I HN 0.324 nan 8.210 nan 0.000 0.455 33 M N 0.271 119.848 119.600 -0.038 0.000 2.144 33 M HA -0.241 4.239 4.480 0.001 0.000 0.260 33 M C 2.054 178.310 176.300 -0.073 0.000 1.067 33 M CA 1.712 56.970 55.300 -0.069 0.000 1.095 33 M CB -1.063 31.530 32.600 -0.012 0.000 1.365 33 M HN 0.252 nan 8.290 nan 0.000 0.406 34 K N -0.306 120.078 120.400 -0.026 0.000 2.148 34 K HA -0.130 4.191 4.320 0.001 0.000 0.204 34 K C 1.197 177.785 176.600 -0.020 0.000 1.050 34 K CA 1.031 57.308 56.287 -0.017 0.000 0.942 34 K CB -0.133 32.377 32.500 0.018 0.000 0.724 34 K HN 0.402 nan 8.250 nan 0.000 0.446 35 D N 0.680 121.082 120.400 0.003 0.000 2.350 35 D HA 0.031 4.671 4.640 0.001 0.000 0.213 35 D C 0.419 176.700 176.300 -0.031 0.000 1.031 35 D CA 0.234 54.252 54.000 0.030 0.000 0.861 35 D CB 0.230 41.125 40.800 0.157 0.000 0.926 35 D HN 0.120 nan 8.370 nan 0.000 0.520 36 L N 3.491 124.639 121.223 -0.125 0.000 2.462 36 L HA 0.075 4.415 4.340 0.001 0.000 0.272 36 L C -1.677 175.098 176.870 -0.158 0.000 1.166 36 L CA -1.204 53.523 54.840 -0.189 0.000 0.880 36 L CB 0.329 42.190 42.059 -0.330 0.000 1.142 36 L HN -0.237 nan 8.230 nan 0.000 0.473 37 P HA 0.007 nan 4.420 nan 0.000 0.245 37 P C -0.321 176.900 177.300 -0.131 0.000 1.670 37 P CA 0.224 63.273 63.100 -0.084 0.000 1.146 37 P CB -0.128 31.549 31.700 -0.037 0.000 1.954 38 L N 3.441 124.515 121.223 -0.249 0.000 2.397 38 L HA 0.197 4.537 4.340 0.001 0.000 0.271 38 L C 0.495 177.151 176.870 -0.357 0.000 1.148 38 L CA -0.566 54.000 54.840 -0.456 0.000 0.825 38 L CB -0.297 41.206 42.059 -0.926 0.000 1.117 38 L HN 0.381 nan 8.230 nan 0.000 0.456 39 Y N 0.428 120.738 120.300 0.018 0.000 2.634 39 Y HA -0.257 4.293 4.550 0.001 0.000 0.072 39 Y C 0.934 176.860 175.900 0.043 0.000 1.791 39 Y CA -0.250 57.868 58.100 0.030 0.000 1.315 39 Y CB -1.171 37.301 38.460 0.019 0.000 1.961 39 Y HN 0.836 nan 8.280 nan 0.000 0.276 40 G N 2.908 111.833 108.800 0.208 0.000 3.365 40 G HA2 0.251 4.211 3.960 0.001 0.000 0.185 40 G HA3 0.251 4.211 3.960 0.001 0.000 0.185 40 G C 0.598 175.579 174.900 0.136 0.000 1.565 40 G CA -0.289 44.904 45.100 0.155 0.000 0.984 40 G HN 0.514 nan 8.290 nan 0.000 0.604 41 K N -0.385 120.089 120.400 0.123 0.000 2.305 41 K HA 0.203 4.524 4.320 0.001 0.000 0.199 41 K C 0.762 177.401 176.600 0.065 0.000 1.047 41 K CA 0.208 56.551 56.287 0.095 0.000 0.976 41 K CB -0.016 32.550 32.500 0.111 0.000 0.765 41 K HN 0.334 nan 8.250 nan 0.000 0.474 42 M N 0.630 120.268 119.600 0.063 0.000 2.393 42 M HA -0.268 4.212 4.480 0.001 0.000 0.201 42 M C 0.534 176.835 176.300 0.000 0.000 0.403 42 M CA 0.236 55.553 55.300 0.028 0.000 0.471 42 M CB -1.775 30.840 32.600 0.025 0.000 1.669 42 M HN 0.165 nan 8.290 nan 0.000 0.864 43 L N -0.436 120.783 121.223 -0.006 0.000 1.997 43 L HA -0.279 4.062 4.340 0.001 0.000 0.216 43 L C 2.505 179.361 176.870 -0.024 0.000 1.074 43 L CA 2.306 57.135 54.840 -0.019 0.000 0.763 43 L CB -0.570 41.473 42.059 -0.026 0.000 0.890 43 L HN 0.516 nan 8.230 nan 0.000 0.434 44 R N -0.541 119.962 120.500 0.005 0.000 2.103 44 R HA -0.160 4.181 4.340 0.001 0.000 0.242 44 R C 2.188 178.510 176.300 0.037 0.000 1.142 44 R CA 1.508 57.640 56.100 0.054 0.000 0.960 44 R CB -0.785 29.534 30.300 0.032 0.000 0.858 44 R HN 0.229 nan 8.270 nan 0.000 0.439 45 V N 1.224 121.152 119.914 0.023 0.000 2.358 45 V HA -0.235 3.886 4.120 0.001 0.000 0.246 45 V C 2.385 178.499 176.094 0.033 0.000 1.047 45 V CA 1.703 64.022 62.300 0.033 0.000 1.035 45 V CB -0.524 31.301 31.823 0.004 0.000 0.658 45 V HN 0.313 nan 8.190 nan 0.000 0.452 46 R N -0.323 120.184 120.500 0.011 0.000 2.083 46 R HA -0.144 4.197 4.340 0.001 0.000 0.237 46 R C 2.334 178.654 176.300 0.034 0.000 1.137 46 R CA 1.528 57.635 56.100 0.012 0.000 0.951 46 R CB -0.532 29.764 30.300 -0.007 0.000 0.851 46 R HN 0.384 nan 8.270 nan 0.000 0.434 47 L N 0.098 121.327 121.223 0.010 0.000 1.994 47 L HA -0.210 4.130 4.340 0.001 0.000 0.208 47 L C 2.663 179.605 176.870 0.120 0.000 1.071 47 L CA 1.469 56.324 54.840 0.025 0.000 0.745 47 L CB -0.769 41.250 42.059 -0.068 0.000 0.892 47 L HN 0.276 nan 8.230 nan 0.000 0.431 48 S N 0.222 115.998 115.700 0.127 0.000 2.368 48 S HA -0.239 4.232 4.470 0.001 0.000 0.226 48 S C 1.940 176.767 174.600 0.379 0.000 1.044 48 S CA 1.666 59.998 58.200 0.220 0.000 1.062 48 S CB -0.258 63.086 63.200 0.241 0.000 0.931 48 S HN 0.261 nan 8.310 nan 0.000 0.440 49 I N 1.137 121.872 120.570 0.274 0.000 2.091 49 I HA -0.244 3.926 4.170 0.001 0.000 0.239 49 I C 2.453 178.723 176.117 0.254 0.000 1.061 49 I CA 1.645 63.080 61.300 0.224 0.000 1.317 49 I CB -0.566 37.474 38.000 0.067 0.000 1.031 49 I HN 0.352 nan 8.210 nan 0.000 0.401 50 L N 0.182 121.522 121.223 0.194 0.000 2.051 50 L HA -0.309 4.032 4.340 0.001 0.000 0.214 50 L C 2.766 179.792 176.870 0.261 0.000 1.076 50 L CA 1.937 56.907 54.840 0.216 0.000 0.758 50 L CB -0.234 41.948 42.059 0.205 0.000 0.890 50 L HN 0.284 nan 8.230 nan 0.000 0.433 51 S N -1.025 114.833 115.700 0.263 0.000 2.383 51 S HA -0.176 4.294 4.470 0.001 0.000 0.227 51 S C 1.797 176.358 174.600 -0.064 0.000 1.026 51 S CA 0.997 59.246 58.200 0.083 0.000 0.981 51 S CB -0.400 62.843 63.200 0.073 0.000 0.818 51 S HN 0.438 nan 8.310 nan 0.000 0.472 52 F N 2.305 122.250 119.950 -0.010 0.000 2.095 52 F HA -0.101 4.427 4.527 0.001 0.000 0.298 52 F C 2.513 178.287 175.800 -0.044 0.000 1.104 52 F CA 1.545 59.531 58.000 -0.024 0.000 1.232 52 F CB -0.239 38.763 39.000 0.003 0.000 0.987 52 F HN 0.121 nan 8.300 nan 0.000 0.475 53 K N 0.047 120.553 120.400 0.177 0.000 1.991 53 K HA -0.263 4.057 4.320 0.001 0.000 0.212 53 K C 1.846 178.434 176.600 -0.020 0.000 1.049 53 K CA 1.631 57.968 56.287 0.083 0.000 0.932 53 K CB -1.459 31.095 32.500 0.089 0.000 0.717 53 K HN 0.379 nan 8.250 nan 0.000 0.441 54 N N 1.038 119.677 118.700 -0.101 0.000 2.258 54 N HA -0.206 4.534 4.740 0.001 0.000 0.187 54 N C 1.745 177.073 175.510 -0.303 0.000 1.012 54 N CA 0.821 53.699 53.050 -0.286 0.000 0.870 54 N CB 0.098 38.167 38.487 -0.697 0.000 0.977 54 N HN 0.165 nan 8.380 nan 0.000 0.434 55 R N -0.077 120.275 120.500 -0.246 0.000 2.334 55 R HA 0.051 4.392 4.340 0.001 0.000 0.216 55 R C 0.429 176.665 176.300 -0.108 0.000 0.905 55 R CA 0.587 56.564 56.100 -0.205 0.000 1.064 55 R CB 0.065 30.227 30.300 -0.231 0.000 1.046 55 R HN 0.256 nan 8.270 nan 0.000 0.508 56 G N 1.257 110.021 108.800 -0.060 0.000 2.314 56 G HA2 -0.218 3.742 3.960 0.001 0.000 0.292 56 G HA3 -0.218 3.742 3.960 0.001 0.000 0.292 56 G C -0.455 174.458 174.900 0.021 0.000 1.059 56 G CA 0.373 45.465 45.100 -0.014 0.000 0.982 56 G HN 0.164 nan 8.290 nan 0.000 0.505 57 V N 0.378 120.337 119.914 0.074 0.000 2.350 57 V HA 0.360 4.480 4.120 0.001 0.000 0.285 57 V C 0.753 176.990 176.094 0.238 0.000 1.014 57 V CA -0.881 61.505 62.300 0.143 0.000 0.831 57 V CB 1.676 33.578 31.823 0.132 0.000 1.000 57 V HN 0.557 nan 8.190 nan 0.000 0.433 58 E N 4.018 124.302 120.200 0.139 0.000 2.481 58 E HA 0.067 4.417 4.350 0.001 0.000 0.263 58 E C -0.555 176.083 176.600 0.063 0.000 0.992 58 E CA 0.020 56.474 56.400 0.090 0.000 0.938 58 E CB 0.586 30.320 29.700 0.056 0.000 0.933 58 E HN 0.606 nan 8.360 nan 0.000 0.453 59 I N 5.096 125.632 120.570 -0.056 0.000 2.395 59 I HA 0.210 4.381 4.170 0.001 0.000 0.282 59 I C 0.863 176.899 176.117 -0.135 0.000 1.107 59 I CA -0.495 60.649 61.300 -0.260 0.000 1.210 59 I CB 0.582 38.337 38.000 -0.408 0.000 1.456 59 I HN 0.570 nan 8.210 nan 0.000 0.504 60 G N 3.492 112.247 108.800 -0.075 0.000 2.735 60 G HA2 0.119 4.079 3.960 0.001 0.000 0.192 60 G HA3 0.119 4.079 3.960 0.001 0.000 0.192 60 G C 0.663 175.534 174.900 -0.048 0.000 1.547 60 G CA 0.009 45.090 45.100 -0.033 0.000 1.080 60 G HN 0.531 nan 8.290 nan 0.000 0.569 61 E N -0.410 119.779 120.200 -0.019 0.000 2.086 61 E HA -0.045 4.305 4.350 0.001 0.000 0.190 61 E C 1.991 178.585 176.600 -0.010 0.000 0.975 61 E CA 0.640 57.030 56.400 -0.017 0.000 0.813 61 E CB 0.085 29.785 29.700 -0.001 0.000 0.768 61 E HN 0.277 nan 8.360 nan 0.000 0.457 62 D N 0.735 121.140 120.400 0.009 0.000 2.218 62 D HA -0.106 4.535 4.640 0.001 0.000 0.204 62 D C 1.733 178.057 176.300 0.040 0.000 0.976 62 D CA 1.029 55.047 54.000 0.030 0.000 0.853 62 D CB -0.101 40.728 40.800 0.047 0.000 0.939 62 D HN 0.147 nan 8.370 nan 0.000 0.481 63 A N 0.765 123.588 122.820 0.004 0.000 1.872 63 A HA -0.113 4.207 4.320 0.001 0.000 0.214 63 A C 2.113 179.635 177.584 -0.103 0.000 1.187 63 A CA 0.675 52.681 52.037 -0.052 0.000 0.614 63 A CB -0.436 18.400 19.000 -0.273 0.000 0.826 63 A HN 0.103 nan 8.150 nan 0.000 0.442 64 I N 0.551 121.048 120.570 -0.121 0.000 2.264 64 I HA -0.178 3.993 4.170 0.001 0.000 0.248 64 I C 2.549 178.641 176.117 -0.040 0.000 1.111 64 I CA 1.652 62.886 61.300 -0.109 0.000 1.382 64 I CB -1.503 36.434 38.000 -0.105 0.000 1.060 64 I HN 0.223 nan 8.210 nan 0.000 0.418 65 S N 0.666 116.360 115.700 -0.010 0.000 2.356 65 S HA -0.135 4.335 4.470 0.001 0.000 0.223 65 S C 2.236 176.854 174.600 0.030 0.000 1.032 65 S CA 1.614 59.820 58.200 0.011 0.000 1.005 65 S CB -0.163 63.046 63.200 0.016 0.000 0.867 65 S HN 0.419 nan 8.310 nan 0.000 0.449 66 S N 1.803 117.550 115.700 0.080 0.000 2.370 66 S HA 0.008 4.478 4.470 0.001 0.000 0.226 66 S C 1.809 176.541 174.600 0.220 0.000 1.033 66 S CA 0.958 59.268 58.200 0.182 0.000 1.011 66 S CB -0.473 62.898 63.200 0.284 0.000 0.852 66 S HN 0.356 nan 8.310 nan 0.000 0.457 67 L N 0.938 122.246 121.223 0.142 0.000 2.131 67 L HA -0.137 4.203 4.340 0.001 0.000 0.210 67 L C 2.720 179.640 176.870 0.084 0.000 1.092 67 L CA 1.114 56.022 54.840 0.114 0.000 0.759 67 L CB -0.642 41.430 42.059 0.022 0.000 0.903 67 L HN 0.328 nan 8.230 nan 0.000 0.435 68 A N -0.005 122.844 122.820 0.048 0.000 1.872 68 A HA -0.093 4.228 4.320 0.001 0.000 0.214 68 A C 2.553 180.161 177.584 0.040 0.000 1.187 68 A CA 1.467 53.524 52.037 0.035 0.000 0.614 68 A CB -0.666 18.346 19.000 0.020 0.000 0.826 68 A HN 0.363 nan 8.150 nan 0.000 0.442 69 A N -0.407 122.417 122.820 0.006 0.000 1.940 69 A HA -0.072 4.249 4.320 0.001 0.000 0.219 69 A C 2.123 179.760 177.584 0.088 0.000 1.176 69 A CA 1.755 53.731 52.037 -0.101 0.000 0.631 69 A CB -0.658 18.079 19.000 -0.438 0.000 0.814 69 A HN 0.661 nan 8.150 nan 0.000 0.446 70 L N -0.225 121.168 121.223 0.284 0.000 2.012 70 L HA -0.185 4.156 4.340 0.001 0.000 0.210 70 L C 2.261 179.235 176.870 0.173 0.000 1.073 70 L CA 2.797 57.831 54.840 0.322 0.000 0.748 70 L CB -0.526 41.673 42.059 0.233 0.000 0.891 70 L HN 0.445 nan 8.230 nan 0.000 0.431 71 E N -0.752 119.523 120.200 0.125 0.000 2.152 71 E HA -0.131 4.219 4.350 0.001 0.000 0.192 71 E C 2.128 178.801 176.600 0.122 0.000 0.983 71 E CA 1.102 57.574 56.400 0.120 0.000 0.818 71 E CB -0.295 29.467 29.700 0.103 0.000 0.758 71 E HN 0.566 nan 8.360 nan 0.000 0.467 72 L N -0.601 120.666 121.223 0.073 0.000 2.017 72 L HA -0.179 4.161 4.340 0.001 0.000 0.208 72 L C 2.350 179.220 176.870 -0.000 0.000 1.073 72 L CA 1.034 55.887 54.840 0.021 0.000 0.745 72 L CB -0.636 41.406 42.059 -0.029 0.000 0.894 72 L HN 0.067 nan 8.230 nan 0.000 0.432 73 V N -0.399 119.522 119.914 0.012 0.000 2.324 73 V HA -0.367 3.753 4.120 0.001 0.000 0.250 73 V C 2.482 178.586 176.094 0.016 0.000 1.060 73 V CA 2.332 64.630 62.300 -0.004 0.000 1.042 73 V CB -0.812 31.049 31.823 0.064 0.000 0.650 73 V HN 0.523 nan 8.190 nan 0.000 0.450 74 H N -0.371 118.678 119.070 -0.036 0.000 2.326 74 H HA -0.132 4.424 4.556 0.001 0.000 0.301 74 H C 1.919 177.223 175.328 -0.041 0.000 1.081 74 H CA 2.036 58.054 56.048 -0.049 0.000 1.334 74 H CB -0.249 29.487 29.762 -0.043 0.000 1.385 74 H HN 0.267 nan 8.280 nan 0.000 0.504 75 L N 0.625 121.813 121.223 -0.058 0.000 2.013 75 L HA -0.130 4.210 4.340 0.001 0.000 0.212 75 L C 2.448 179.223 176.870 -0.159 0.000 1.073 75 L CA 2.193 56.965 54.840 -0.114 0.000 0.753 75 L CB -1.432 40.606 42.059 -0.036 0.000 0.890 75 L HN 0.386 nan 8.230 nan 0.000 0.432 76 A N -0.803 121.932 122.820 -0.142 0.000 1.908 76 A HA -0.267 4.054 4.320 0.001 0.000 0.218 76 A C 2.513 179.940 177.584 -0.262 0.000 1.181 76 A CA 2.486 54.401 52.037 -0.203 0.000 0.627 76 A CB -1.273 17.618 19.000 -0.181 0.000 0.818 76 A HN 0.715 nan 8.150 nan 0.000 0.445 77 S N -0.036 115.544 115.700 -0.199 0.000 2.382 77 S HA -0.107 4.363 4.470 0.001 0.000 0.228 77 S C 1.913 176.435 174.600 -0.130 0.000 1.027 77 S CA 1.453 59.566 58.200 -0.145 0.000 0.991 77 S CB -0.744 62.380 63.200 -0.127 0.000 0.823 77 S HN 0.464 nan 8.310 nan 0.000 0.469 78 L N 0.798 121.894 121.223 -0.211 0.000 2.005 78 L HA -0.018 4.323 4.340 0.001 0.000 0.207 78 L C 2.757 179.595 176.870 -0.053 0.000 1.072 78 L CA 1.297 56.047 54.840 -0.148 0.000 0.744 78 L CB -0.789 41.151 42.059 -0.199 0.000 0.895 78 L HN 0.295 nan 8.230 nan 0.000 0.433 79 L N -0.843 120.341 121.223 -0.064 0.000 2.089 79 L HA -0.318 4.022 4.340 0.001 0.000 0.213 79 L C 2.537 179.480 176.870 0.122 0.000 1.079 79 L CA 1.579 56.422 54.840 0.005 0.000 0.758 79 L CB -0.737 41.305 42.059 -0.028 0.000 0.891 79 L HN 0.402 nan 8.230 nan 0.000 0.433 80 H N -1.620 117.443 119.070 -0.012 0.000 2.403 80 H HA -0.138 4.419 4.556 0.001 0.000 0.298 80 H C 1.858 177.183 175.328 -0.005 0.000 1.059 80 H CA 0.465 56.512 56.048 -0.003 0.000 1.363 80 H CB 0.318 30.078 29.762 -0.003 0.000 1.410 80 H HN 0.304 nan 8.280 nan 0.000 0.528 81 D N 0.853 121.321 120.400 0.112 0.000 2.087 81 D HA -0.151 4.489 4.640 0.001 0.000 0.192 81 D C 1.589 177.918 176.300 0.048 0.000 0.993 81 D CA 1.290 55.323 54.000 0.056 0.000 0.828 81 D CB -0.260 40.558 40.800 0.029 0.000 0.968 81 D HN 0.319 nan 8.370 nan 0.000 0.448 82 D N 0.065 120.493 120.400 0.047 0.000 2.158 82 D HA -0.138 4.503 4.640 0.001 0.000 0.197 82 D C 2.019 178.346 176.300 0.044 0.000 0.995 82 D CA 0.353 54.379 54.000 0.042 0.000 0.846 82 D CB -0.420 40.405 40.800 0.041 0.000 0.941 82 D HN 0.097 nan 8.370 nan 0.000 0.456 83 V N 0.487 120.435 119.914 0.055 0.000 2.759 83 V HA -0.151 3.970 4.120 0.001 0.000 0.256 83 V C 1.973 178.080 176.094 0.022 0.000 1.080 83 V CA 0.982 63.308 62.300 0.043 0.000 1.101 83 V CB -0.212 31.639 31.823 0.047 0.000 0.698 83 V HN 0.158 nan 8.190 nan 0.000 0.477 84 I N 0.075 120.656 120.570 0.018 0.000 2.333 84 I HA -0.113 4.057 4.170 0.001 0.000 0.246 84 I C 2.045 178.171 176.117 0.016 0.000 1.106 84 I CA 1.755 63.059 61.300 0.007 0.000 1.411 84 I CB -0.397 37.604 38.000 0.002 0.000 1.082 84 I HN 0.312 nan 8.210 nan 0.000 0.420 85 D N 0.829 121.243 120.400 0.023 0.000 2.194 85 D HA 0.036 4.676 4.640 0.001 0.000 0.204 85 D C 1.346 177.662 176.300 0.026 0.000 0.964 85 D CA 1.236 55.252 54.000 0.025 0.000 0.846 85 D CB -0.098 40.718 40.800 0.027 0.000 0.962 85 D HN 0.376 nan 8.370 nan 0.000 0.490 86 G N 0.081 108.896 108.800 0.026 0.000 2.303 86 G HA2 -0.022 3.939 3.960 0.001 0.000 0.260 86 G HA3 -0.022 3.939 3.960 0.001 0.000 0.260 86 G C 0.081 174.990 174.900 0.015 0.000 1.106 86 G CA -0.009 45.107 45.100 0.027 0.000 0.900 86 G HN 0.566 nan 8.290 nan 0.000 0.495 87 A N -0.308 122.516 122.820 0.008 0.000 2.306 87 A HA 0.835 5.155 4.320 0.001 0.000 0.314 87 A C 1.138 178.668 177.584 -0.090 0.000 1.164 87 A CA 0.384 52.406 52.037 -0.024 0.000 0.822 87 A CB 0.806 19.810 19.000 0.007 0.000 1.130 87 A HN 0.717 nan 8.150 nan 0.000 0.496 88 R N 0.993 121.334 120.500 -0.266 0.000 2.210 88 R HA 0.183 4.524 4.340 0.001 0.000 0.203 88 R C -0.940 174.883 176.300 -0.794 0.000 1.010 88 R CA 0.674 56.385 56.100 -0.649 0.000 1.008 88 R CB 0.074 29.656 30.300 -1.196 0.000 0.923 88 R HN 0.643 nan 8.270 nan 0.000 0.469 89 F N 0.279 120.166 119.950 -0.106 0.000 2.520 89 F HA 0.407 4.935 4.527 0.001 0.000 0.322 89 F C -0.221 175.561 175.800 -0.031 0.000 1.103 89 F CA -1.352 56.603 58.000 -0.074 0.000 0.926 89 F CB 1.784 40.731 39.000 -0.087 0.000 1.154 89 F HN -0.209 nan 8.300 nan 0.000 0.453 90 R N 2.703 123.315 120.500 0.187 0.000 2.467 90 R HA 0.666 5.006 4.340 0.001 0.000 0.299 90 R C -0.390 175.964 176.300 0.090 0.000 1.120 90 R CA -0.289 55.874 56.100 0.106 0.000 0.940 90 R CB 0.878 31.219 30.300 0.067 0.000 1.161 90 R HN 0.892 nan 8.270 nan 0.000 0.506 91 A N 2.919 125.784 122.820 0.074 0.000 2.791 91 A HA 0.025 4.345 4.320 0.001 0.000 0.292 91 A C 1.232 178.835 177.584 0.032 0.000 1.487 91 A CA 1.461 53.529 52.037 0.051 0.000 0.760 91 A CB -2.070 16.963 19.000 0.055 0.000 1.031 91 A HN 2.279 nan 8.150 nan 0.000 0.503 92 G N -1.781 107.028 108.800 0.015 0.000 2.141 92 G HA2 -0.064 3.896 3.960 0.001 0.000 0.242 92 G HA3 -0.064 3.896 3.960 0.001 0.000 0.242 92 G C -0.127 174.782 174.900 0.015 0.000 0.982 92 G CA 1.172 46.249 45.100 -0.038 0.000 0.662 92 G HN 2.312 nan 8.290 nan 0.000 0.527 93 K N -0.426 120.048 120.400 0.123 0.000 2.508 93 K HA 0.679 5.000 4.320 0.001 0.000 0.260 93 K C -0.599 176.171 176.600 0.283 0.000 0.949 93 K CA -1.137 55.254 56.287 0.172 0.000 0.834 93 K CB 1.939 34.491 32.500 0.087 0.000 1.365 93 K HN 0.073 nan 8.250 nan 0.000 0.437 94 E N 2.370 122.716 120.200 0.244 0.000 2.299 94 E HA 0.001 4.351 4.350 0.001 0.000 0.272 94 E C -0.019 176.630 176.600 0.081 0.000 1.043 94 E CA -0.069 56.380 56.400 0.082 0.000 0.895 94 E CB 0.729 30.485 29.700 0.094 0.000 1.011 94 E HN 0.670 nan 8.360 nan 0.000 0.432 95 T N 0.458 115.033 114.554 0.035 0.000 2.791 95 T HA -0.003 4.348 4.350 0.001 0.000 0.323 95 T C 1.501 176.272 174.700 0.119 0.000 1.082 95 T CA -0.789 61.352 62.100 0.069 0.000 1.084 95 T CB 0.565 69.462 68.868 0.047 0.000 0.992 95 T HN 0.277 nan 8.240 nan 0.000 0.547 96 I N 2.697 123.340 120.570 0.122 0.000 2.226 96 I HA -0.159 4.012 4.170 0.001 0.000 0.245 96 I C 2.418 178.646 176.117 0.185 0.000 1.100 96 I CA 1.951 63.367 61.300 0.192 0.000 1.374 96 I CB -1.933 36.155 38.000 0.146 0.000 1.057 96 I HN 0.875 nan 8.210 nan 0.000 0.413 97 N N 1.055 119.832 118.700 0.128 0.000 2.223 97 N HA -0.268 4.472 4.740 0.001 0.000 0.185 97 N C 1.818 177.365 175.510 0.062 0.000 1.016 97 N CA 1.261 54.368 53.050 0.096 0.000 0.863 97 N CB -1.103 37.432 38.487 0.080 0.000 0.983 97 N HN 0.323 nan 8.380 nan 0.000 0.429 98 F N 0.569 120.482 119.950 -0.061 0.000 2.187 98 F HA 0.220 4.748 4.527 0.001 0.000 0.295 98 F C 2.172 177.881 175.800 -0.152 0.000 1.091 98 F CA 0.958 58.886 58.000 -0.121 0.000 1.308 98 F CB -0.087 38.795 39.000 -0.197 0.000 1.030 98 F HN -0.029 nan 8.300 nan 0.000 0.487 99 M N -1.393 118.061 119.600 -0.244 0.000 2.156 99 M HA -0.165 4.315 4.480 0.001 0.000 0.264 99 M C 1.104 176.961 176.300 -0.739 0.000 1.067 99 M CA 1.835 56.801 55.300 -0.557 0.000 1.131 99 M CB -0.343 31.939 32.600 -0.530 0.000 1.368 99 M HN 0.179 nan 8.290 nan 0.000 0.416 100 Y N -0.585 119.659 120.300 -0.094 0.000 2.500 100 Y HA 0.469 5.020 4.550 0.001 0.000 0.246 100 Y C 0.915 176.778 175.900 -0.061 0.000 1.146 100 Y CA -0.018 58.041 58.100 -0.067 0.000 1.230 100 Y CB 0.480 38.929 38.460 -0.018 0.000 1.214 100 Y HN 0.294 nan 8.280 nan 0.000 0.526 101 G N 0.497 109.312 108.800 0.025 0.000 2.662 101 G HA2 -0.220 3.740 3.960 0.001 0.000 0.686 101 G HA3 -0.220 3.740 3.960 0.001 0.000 0.686 101 G C -0.333 174.598 174.900 0.052 0.000 1.271 101 G CA -0.315 44.793 45.100 0.014 0.000 0.816 101 G HN 0.089 nan 8.290 nan 0.000 0.608 102 D N 0.080 120.500 120.400 0.033 0.000 2.104 102 D HA -0.097 4.544 4.640 0.001 0.000 0.194 102 D C 2.236 178.563 176.300 0.044 0.000 0.994 102 D CA 1.573 55.596 54.000 0.038 0.000 0.830 102 D CB -0.038 40.774 40.800 0.021 0.000 0.959 102 D HN 0.582 nan 8.370 nan 0.000 0.452 103 K N 0.509 120.930 120.400 0.036 0.000 2.097 103 K HA -0.103 4.217 4.320 0.001 0.000 0.206 103 K C 1.996 178.629 176.600 0.054 0.000 1.049 103 K CA 1.167 57.475 56.287 0.035 0.000 0.933 103 K CB -0.016 32.499 32.500 0.025 0.000 0.717 103 K HN 0.040 nan 8.250 nan 0.000 0.442 104 A N 1.040 123.902 122.820 0.069 0.000 1.877 104 A HA -0.122 4.198 4.320 0.001 0.000 0.216 104 A C 2.315 179.959 177.584 0.101 0.000 1.186 104 A CA 1.900 53.985 52.037 0.079 0.000 0.620 104 A CB -0.793 18.276 19.000 0.115 0.000 0.822 104 A HN 0.460 nan 8.150 nan 0.000 0.443 105 A N -0.590 122.298 122.820 0.113 0.000 1.902 105 A HA 0.008 4.328 4.320 0.001 0.000 0.217 105 A C 2.246 179.925 177.584 0.159 0.000 1.181 105 A CA 1.820 53.932 52.037 0.127 0.000 0.623 105 A CB -0.965 18.103 19.000 0.113 0.000 0.818 105 A HN 0.394 nan 8.150 nan 0.000 0.443 106 V N -0.058 119.938 119.914 0.138 0.000 2.295 106 V HA -0.257 3.864 4.120 0.001 0.000 0.246 106 V C 3.080 179.305 176.094 0.220 0.000 1.049 106 V CA 1.986 64.388 62.300 0.170 0.000 1.024 106 V CB -1.363 30.478 31.823 0.029 0.000 0.648 106 V HN 0.616 nan 8.190 nan 0.000 0.447 107 A N 0.047 122.945 122.820 0.129 0.000 1.908 107 A HA -0.191 4.129 4.320 0.001 0.000 0.218 107 A C 2.434 180.089 177.584 0.118 0.000 1.181 107 A CA 2.395 54.491 52.037 0.098 0.000 0.627 107 A CB -0.865 18.168 19.000 0.055 0.000 0.818 107 A HN 0.599 nan 8.150 nan 0.000 0.445 108 A N -0.486 122.437 122.820 0.172 0.000 1.865 108 A HA 0.100 4.420 4.320 0.001 0.000 0.217 108 A C 2.511 180.222 177.584 0.213 0.000 1.191 108 A CA 2.107 54.319 52.037 0.293 0.000 0.623 108 A CB -1.601 17.547 19.000 0.248 0.000 0.826 108 A HN 0.840 nan 8.150 nan 0.000 0.444 109 G N -0.230 108.633 108.800 0.105 0.000 2.529 109 G HA2 -0.328 3.632 3.960 0.001 0.000 0.219 109 G HA3 -0.328 3.632 3.960 0.001 0.000 0.219 109 G C 1.176 175.989 174.900 -0.145 0.000 1.177 109 G CA 1.323 46.329 45.100 -0.157 0.000 0.773 109 G HN 0.478 nan 8.290 nan 0.000 0.573 110 D N -0.276 120.143 120.400 0.031 0.000 2.310 110 D HA -0.028 4.613 4.640 0.001 0.000 0.212 110 D C 2.328 178.622 176.300 -0.009 0.000 0.965 110 D CA 0.295 54.322 54.000 0.046 0.000 0.879 110 D CB 0.096 40.970 40.800 0.123 0.000 0.921 110 D HN 0.255 nan 8.370 nan 0.000 0.510 111 L N 0.298 121.501 121.223 -0.033 0.000 2.095 111 L HA -0.062 4.279 4.340 0.001 0.000 0.204 111 L C 2.188 178.937 176.870 -0.202 0.000 1.080 111 L CA 1.061 55.790 54.840 -0.185 0.000 0.759 111 L CB -0.418 41.375 42.059 -0.443 0.000 0.914 111 L HN -0.189 nan 8.230 nan 0.000 0.439 112 V N -0.299 119.633 119.914 0.030 0.000 2.332 112 V HA -0.282 3.839 4.120 0.001 0.000 0.248 112 V C 2.521 178.547 176.094 -0.114 0.000 1.055 112 V CA 1.777 64.100 62.300 0.038 0.000 1.038 112 V CB -0.705 31.157 31.823 0.066 0.000 0.651 112 V HN 0.462 nan 8.190 nan 0.000 0.450 113 L N -0.159 121.009 121.223 -0.092 0.000 2.083 113 L HA -0.103 4.238 4.340 0.001 0.000 0.209 113 L C 2.334 179.202 176.870 -0.004 0.000 1.083 113 L CA 1.745 56.540 54.840 -0.075 0.000 0.752 113 L CB -0.503 41.563 42.059 0.013 0.000 0.899 113 L HN 0.141 nan 8.230 nan 0.000 0.433 114 V N -0.438 119.459 119.914 -0.028 0.000 2.295 114 V HA -0.280 3.841 4.120 0.001 0.000 0.246 114 V C 2.751 178.677 176.094 -0.279 0.000 1.049 114 V CA 1.704 63.992 62.300 -0.021 0.000 1.024 114 V CB -1.034 30.713 31.823 -0.127 0.000 0.648 114 V HN 0.742 nan 8.190 nan 0.000 0.447 115 S N 1.406 116.645 115.700 -0.768 0.000 2.365 115 S HA -0.258 4.212 4.470 0.001 0.000 0.225 115 S C 2.139 176.583 174.600 -0.261 0.000 1.039 115 S CA 1.662 59.281 58.200 -0.968 0.000 1.033 115 S CB -0.788 61.937 63.200 -0.792 0.000 0.887 115 S HN 0.613 nan 8.310 nan 0.000 0.447 116 A N 1.386 124.066 122.820 -0.232 0.000 1.873 116 A HA 0.019 4.340 4.320 0.001 0.000 0.218 116 A C 2.006 179.433 177.584 -0.262 0.000 1.193 116 A CA 1.677 53.556 52.037 -0.263 0.000 0.629 116 A CB -1.356 17.435 19.000 -0.348 0.000 0.826 116 A HN 0.568 nan 8.150 nan 0.000 0.447 117 F N -0.951 118.911 119.950 -0.146 0.000 2.069 117 F HA -0.260 4.267 4.527 0.001 0.000 0.298 117 F C 2.575 178.349 175.800 -0.043 0.000 1.113 117 F CA 1.892 59.832 58.000 -0.100 0.000 1.214 117 F CB -0.434 38.538 39.000 -0.045 0.000 0.978 117 F HN 0.451 nan 8.300 nan 0.000 0.474 118 H N 0.144 119.298 119.070 0.140 0.000 2.352 118 H HA -0.153 4.404 4.556 0.001 0.000 0.299 118 H C 2.014 177.393 175.328 0.086 0.000 1.097 118 H CA 2.109 58.247 56.048 0.150 0.000 1.311 118 H CB -0.362 29.593 29.762 0.322 0.000 1.377 118 H HN 0.181 nan 8.280 nan 0.000 0.504 119 T N 0.626 115.289 114.554 0.182 0.000 2.684 119 T HA -0.100 4.250 4.350 0.001 0.000 0.267 119 T C 2.343 177.007 174.700 -0.060 0.000 1.036 119 T CA 1.516 63.660 62.100 0.073 0.000 1.148 119 T CB -0.447 68.430 68.868 0.015 0.000 0.863 119 T HN 0.157 nan 8.240 nan 0.000 0.436 120 V N 1.380 121.203 119.914 -0.152 0.000 2.515 120 V HA -0.111 4.010 4.120 0.001 0.000 0.250 120 V C 2.535 178.592 176.094 -0.062 0.000 1.058 120 V CA 1.699 63.898 62.300 -0.169 0.000 1.064 120 V CB -0.593 31.021 31.823 -0.348 0.000 0.675 120 V HN 0.432 nan 8.190 nan 0.000 0.461 121 E N 0.777 120.945 120.200 -0.054 0.000 2.051 121 E HA -0.229 4.122 4.350 0.001 0.000 0.192 121 E C 2.164 178.714 176.600 -0.084 0.000 0.991 121 E CA 1.515 57.882 56.400 -0.055 0.000 0.799 121 E CB -0.263 29.386 29.700 -0.085 0.000 0.748 121 E HN 0.511 nan 8.360 nan 0.000 0.449 122 E N 0.220 120.338 120.200 -0.136 0.000 2.171 122 E HA -0.192 4.158 4.350 0.001 0.000 0.197 122 E C 2.247 178.822 176.600 -0.041 0.000 0.997 122 E CA 1.258 57.595 56.400 -0.105 0.000 0.810 122 E CB -0.273 29.368 29.700 -0.097 0.000 0.738 122 E HN 0.497 nan 8.360 nan 0.000 0.467 123 I N 0.041 120.597 120.570 -0.023 0.000 2.394 123 I HA -0.113 4.057 4.170 0.001 0.000 0.251 123 I C 1.542 177.666 176.117 0.010 0.000 1.136 123 I CA 0.775 62.078 61.300 0.004 0.000 1.425 123 I CB -0.473 37.541 38.000 0.023 0.000 1.079 123 I HN 0.125 nan 8.210 nan 0.000 0.425 124 G N 1.137 109.940 108.800 0.005 0.000 2.615 124 G HA2 -0.279 3.681 3.960 0.001 0.000 0.218 124 G HA3 -0.279 3.681 3.960 0.001 0.000 0.218 124 G C -0.052 174.865 174.900 0.029 0.000 1.339 124 G CA -0.141 44.966 45.100 0.011 0.000 0.884 124 G HN 0.541 nan 8.290 nan 0.000 0.559 125 N N -0.531 118.186 118.700 0.029 0.000 2.413 125 N HA -0.149 4.591 4.740 0.001 0.000 0.282 125 N C 1.044 176.581 175.510 0.044 0.000 1.368 125 N CA 1.209 54.282 53.050 0.038 0.000 0.627 125 N CB -1.045 37.473 38.487 0.052 0.000 0.899 125 N HN 0.735 nan 8.380 nan 0.000 0.517 126 N N 2.932 121.652 118.700 0.034 0.000 2.149 126 N HA -0.150 4.591 4.740 0.001 0.000 0.188 126 N C 1.315 176.851 175.510 0.043 0.000 1.019 126 N CA 1.665 54.736 53.050 0.036 0.000 0.857 126 N CB -0.026 38.475 38.487 0.023 0.000 0.997 126 N HN 0.665 nan 8.380 nan 0.000 0.426 127 K N 0.453 120.874 120.400 0.034 0.000 2.097 127 K HA -0.059 4.262 4.320 0.001 0.000 0.205 127 K C 2.014 178.643 176.600 0.049 0.000 1.050 127 K CA 0.522 56.825 56.287 0.027 0.000 0.938 127 K CB -0.222 32.284 32.500 0.010 0.000 0.718 127 K HN 0.025 nan 8.250 nan 0.000 0.442 128 L N 1.559 122.828 121.223 0.078 0.000 1.994 128 L HA -0.163 4.178 4.340 0.001 0.000 0.208 128 L C 2.370 179.368 176.870 0.215 0.000 1.071 128 L CA 1.647 56.571 54.840 0.140 0.000 0.745 128 L CB -0.427 41.729 42.059 0.161 0.000 0.892 128 L HN 0.041 nan 8.230 nan 0.000 0.431 129 R N -0.574 120.027 120.500 0.168 0.000 2.115 129 R HA -0.219 4.122 4.340 0.001 0.000 0.239 129 R C 2.490 178.908 176.300 0.197 0.000 1.133 129 R CA 2.235 58.443 56.100 0.179 0.000 0.935 129 R CB -0.307 30.061 30.300 0.113 0.000 0.853 129 R HN 0.343 nan 8.270 nan 0.000 0.433 130 R N -0.304 120.270 120.500 0.125 0.000 2.127 130 R HA -0.136 4.205 4.340 0.001 0.000 0.238 130 R C 2.287 178.638 176.300 0.084 0.000 1.134 130 R CA 1.201 57.359 56.100 0.097 0.000 0.975 130 R CB -0.326 30.003 30.300 0.048 0.000 0.865 130 R HN 0.344 nan 8.270 nan 0.000 0.447 131 A N 0.784 123.645 122.820 0.068 0.000 1.858 131 A HA -0.180 4.140 4.320 0.001 0.000 0.216 131 A C 1.909 179.489 177.584 -0.008 0.000 1.190 131 A CA 1.258 53.285 52.037 -0.017 0.000 0.617 131 A CB -0.712 18.253 19.000 -0.059 0.000 0.827 131 A HN 0.212 nan 8.150 nan 0.000 0.443 132 F N -0.707 119.249 119.950 0.010 0.000 2.126 132 F HA -0.167 4.360 4.527 0.001 0.000 0.299 132 F C 2.113 177.915 175.800 0.003 0.000 1.096 132 F CA 1.665 59.655 58.000 -0.017 0.000 1.255 132 F CB -0.416 38.548 39.000 -0.059 0.000 0.997 132 F HN 0.261 nan 8.300 nan 0.000 0.479 133 L N 0.528 121.920 121.223 0.282 0.000 2.012 133 L HA -0.263 4.078 4.340 0.001 0.000 0.210 133 L C 2.015 178.984 176.870 0.165 0.000 1.073 133 L CA 1.923 56.933 54.840 0.283 0.000 0.748 133 L CB -1.205 41.014 42.059 0.268 0.000 0.891 133 L HN 0.068 nan 8.230 nan 0.000 0.431 134 N N -1.040 117.716 118.700 0.095 0.000 2.166 134 N HA -0.151 4.589 4.740 0.001 0.000 0.186 134 N C 1.635 177.171 175.510 0.044 0.000 1.019 134 N CA 1.614 54.691 53.050 0.046 0.000 0.856 134 N CB -0.077 38.404 38.487 -0.010 0.000 0.993 134 N HN 0.299 nan 8.380 nan 0.000 0.426 135 V N 0.505 120.441 119.914 0.037 0.000 2.488 135 V HA -0.086 4.035 4.120 0.001 0.000 0.246 135 V C 2.169 178.291 176.094 0.046 0.000 1.046 135 V CA 1.033 63.356 62.300 0.039 0.000 1.053 135 V CB -0.420 31.405 31.823 0.004 0.000 0.679 135 V HN 0.294 nan 8.190 nan 0.000 0.458 136 I N 1.341 121.950 120.570 0.066 0.000 2.286 136 I HA -0.171 3.999 4.170 0.001 0.000 0.248 136 I C 2.587 178.757 176.117 0.088 0.000 1.115 136 I CA 1.750 63.093 61.300 0.072 0.000 1.392 136 I CB -0.859 37.195 38.000 0.090 0.000 1.065 136 I HN 0.420 nan 8.210 nan 0.000 0.418 137 G N 0.700 109.559 108.800 0.098 0.000 2.418 137 G HA2 -0.233 3.727 3.960 0.001 0.000 0.217 137 G HA3 -0.233 3.727 3.960 0.001 0.000 0.217 137 G C 1.735 176.669 174.900 0.056 0.000 1.158 137 G CA 0.510 45.659 45.100 0.082 0.000 0.771 137 G HN 0.285 nan 8.290 nan 0.000 0.545 138 K N -0.546 119.883 120.400 0.049 0.000 2.147 138 K HA 0.086 4.406 4.320 0.001 0.000 0.205 138 K C 2.593 179.208 176.600 0.025 0.000 1.049 138 K CA 0.950 57.259 56.287 0.037 0.000 0.936 138 K CB -0.160 32.367 32.500 0.045 0.000 0.722 138 K HN 0.300 nan 8.250 nan 0.000 0.446 139 M N -0.395 119.220 119.600 0.026 0.000 2.099 139 M HA -0.147 4.333 4.480 0.001 0.000 0.262 139 M C 2.191 178.505 176.300 0.024 0.000 1.067 139 M CA 1.387 56.696 55.300 0.014 0.000 1.124 139 M CB 0.010 32.617 32.600 0.011 0.000 1.353 139 M HN 0.006 nan 8.290 nan 0.000 0.410 140 S N 0.023 115.747 115.700 0.041 0.000 2.356 140 S HA -0.184 4.287 4.470 0.001 0.000 0.223 140 S C 1.711 176.330 174.600 0.031 0.000 1.032 140 S CA 1.437 59.664 58.200 0.045 0.000 1.005 140 S CB -0.316 62.921 63.200 0.062 0.000 0.867 140 S HN 0.468 nan 8.310 nan 0.000 0.449 141 E N 1.329 121.546 120.200 0.028 0.000 2.013 141 E HA -0.228 4.122 4.350 0.001 0.000 0.202 141 E C 2.220 178.827 176.600 0.011 0.000 1.018 141 E CA 1.263 57.675 56.400 0.020 0.000 0.834 141 E CB -0.372 29.340 29.700 0.021 0.000 0.770 141 E HN 0.422 nan 8.360 nan 0.000 0.459 142 A N 0.791 123.614 122.820 0.005 0.000 1.903 142 A HA -0.326 3.994 4.320 0.001 0.000 0.219 142 A C 2.047 179.628 177.584 -0.005 0.000 1.191 142 A CA 2.235 54.268 52.037 -0.006 0.000 0.638 142 A CB -0.927 18.062 19.000 -0.018 0.000 0.823 142 A HN 0.435 nan 8.150 nan 0.000 0.451 143 E N -0.605 119.596 120.200 0.003 0.000 2.048 143 E HA -0.226 4.124 4.350 0.001 0.000 0.202 143 E C 1.841 178.440 176.600 -0.002 0.000 1.021 143 E CA 1.697 58.100 56.400 0.005 0.000 0.825 143 E CB -0.424 29.288 29.700 0.019 0.000 0.756 143 E HN 0.481 nan 8.360 nan 0.000 0.454 144 L N 0.245 121.469 121.223 0.001 0.000 2.017 144 L HA -0.078 4.263 4.340 0.001 0.000 0.208 144 L C 2.190 179.054 176.870 -0.009 0.000 1.073 144 L CA 1.623 56.459 54.840 -0.005 0.000 0.745 144 L CB -0.482 41.578 42.059 0.001 0.000 0.894 144 L HN 0.288 nan 8.230 nan 0.000 0.432 145 I N -0.431 120.137 120.570 -0.004 0.000 2.163 145 I HA -0.327 3.844 4.170 0.001 0.000 0.243 145 I C 2.540 178.653 176.117 -0.006 0.000 1.085 145 I CA 1.749 63.047 61.300 -0.002 0.000 1.347 145 I CB -0.486 37.515 38.000 0.002 0.000 1.044 145 I HN 0.460 nan 8.210 nan 0.000 0.408 146 E N 0.707 120.902 120.200 -0.008 0.000 2.070 146 E HA -0.291 4.059 4.350 0.001 0.000 0.197 146 E C 2.189 178.773 176.600 -0.027 0.000 1.004 146 E CA 1.388 57.784 56.400 -0.007 0.000 0.805 146 E CB 0.071 29.768 29.700 -0.005 0.000 0.744 146 E HN 0.411 nan 8.360 nan 0.000 0.451 147 Q N -0.025 119.750 119.800 -0.041 0.000 2.226 147 Q HA -0.092 4.249 4.340 0.001 0.000 0.204 147 Q C 2.236 178.186 176.000 -0.084 0.000 0.975 147 Q CA 0.791 56.547 55.803 -0.078 0.000 0.866 147 Q CB -0.071 28.626 28.738 -0.068 0.000 0.915 147 Q HN 0.449 nan 8.270 nan 0.000 0.440 148 L N -0.278 120.918 121.223 -0.045 0.000 2.478 148 L HA -0.004 4.336 4.340 0.001 0.000 0.223 148 L C 1.619 178.478 176.870 -0.018 0.000 1.140 148 L CA 0.434 55.255 54.840 -0.031 0.000 0.842 148 L CB 0.050 42.102 42.059 -0.010 0.000 0.953 148 L HN 0.012 nan 8.230 nan 0.000 0.452 149 S N -1.280 114.410 115.700 -0.016 0.000 2.511 149 S HA 0.070 4.540 4.470 0.001 0.000 0.214 149 S C 1.517 176.120 174.600 0.004 0.000 0.997 149 S CA -0.369 57.842 58.200 0.018 0.000 0.908 149 S CB 0.290 63.512 63.200 0.037 0.000 0.803 149 S HN 0.266 nan 8.310 nan 0.000 0.504 150 R N 1.082 121.527 120.500 -0.093 0.000 2.320 150 R HA -0.303 4.038 4.340 0.001 0.000 0.194 150 R C 0.265 176.469 176.300 -0.160 0.000 1.075 150 R CA 2.609 58.552 56.100 -0.262 0.000 0.442 150 R CB -0.840 29.145 30.300 -0.524 0.000 0.754 150 R HN 0.522 nan 8.270 nan 0.000 0.265 151 Y N 0.398 120.716 120.300 0.031 0.000 2.645 151 Y HA 0.311 4.862 4.550 0.001 0.000 0.307 151 Y C 0.074 176.155 175.900 0.301 0.000 1.151 151 Y CA -0.647 57.514 58.100 0.102 0.000 1.291 151 Y CB 0.493 39.005 38.460 0.087 0.000 1.135 151 Y HN 0.037 nan 8.280 nan 0.000 0.523 152 K N 1.393 122.043 120.400 0.417 0.000 2.435 152 K HA 0.355 4.675 4.320 0.001 0.000 0.251 152 K C -2.910 173.870 176.600 0.301 0.000 0.954 152 K CA -2.124 54.404 56.287 0.401 0.000 0.820 152 K CB 2.157 34.798 32.500 0.235 0.000 1.292 152 K HN -0.174 nan 8.250 nan 0.000 0.436 153 P HA 0.127 nan 4.420 nan 0.000 0.271 153 P C -0.615 176.701 177.300 0.026 0.000 1.216 153 P CA -0.092 62.995 63.100 -0.022 0.000 0.776 153 P CB 0.383 32.090 31.700 0.012 0.000 0.881 154 I N -0.702 119.864 120.570 -0.008 0.000 2.530 154 I HA 0.492 4.662 4.170 0.001 0.000 0.297 154 I C 0.669 176.810 176.117 0.040 0.000 1.011 154 I CA -0.957 60.368 61.300 0.041 0.000 1.107 154 I CB 1.991 40.036 38.000 0.074 0.000 1.285 154 I HN 0.261 nan 8.210 nan 0.000 0.436 155 T N 1.070 115.659 114.554 0.058 0.000 2.652 155 T HA 0.127 4.477 4.350 0.001 0.000 0.319 155 T C 0.864 175.620 174.700 0.094 0.000 1.029 155 T CA -0.004 62.131 62.100 0.058 0.000 0.990 155 T CB 0.861 69.763 68.868 0.057 0.000 1.098 155 T HN 0.821 nan 8.240 nan 0.000 0.520 156 K N 0.455 120.910 120.400 0.091 0.000 2.116 156 K HA -0.017 4.303 4.320 0.001 0.000 0.203 156 K C 2.230 178.931 176.600 0.167 0.000 1.052 156 K CA 1.496 57.869 56.287 0.143 0.000 0.952 156 K CB -0.516 32.049 32.500 0.109 0.000 0.729 156 K HN 0.826 nan 8.250 nan 0.000 0.446 157 E N 0.360 120.624 120.200 0.108 0.000 2.049 157 E HA -0.238 4.112 4.350 0.001 0.000 0.198 157 E C 1.950 178.602 176.600 0.087 0.000 1.007 157 E CA 1.719 58.170 56.400 0.085 0.000 0.809 157 E CB -0.301 29.435 29.700 0.060 0.000 0.749 157 E HN 0.392 nan 8.360 nan 0.000 0.450 158 E N 0.172 120.428 120.200 0.093 0.000 2.077 158 E HA -0.222 4.129 4.350 0.001 0.000 0.193 158 E C 1.917 178.577 176.600 0.100 0.000 0.989 158 E CA 1.187 57.636 56.400 0.082 0.000 0.800 158 E CB -0.264 29.484 29.700 0.080 0.000 0.746 158 E HN 0.309 nan 8.360 nan 0.000 0.452 159 Y N 1.355 121.676 120.300 0.035 0.000 2.165 159 Y HA -0.229 4.321 4.550 0.001 0.000 0.286 159 Y C 1.767 177.691 175.900 0.040 0.000 1.155 159 Y CA 1.473 59.599 58.100 0.043 0.000 1.164 159 Y CB -0.128 38.372 38.460 0.067 0.000 0.978 159 Y HN -0.030 nan 8.280 nan 0.000 0.513 160 L N -0.403 120.811 121.223 -0.015 0.000 2.109 160 L HA -0.161 4.179 4.340 0.001 0.000 0.207 160 L C 2.530 179.336 176.870 -0.106 0.000 1.086 160 L CA 1.326 56.104 54.840 -0.103 0.000 0.760 160 L CB -0.548 41.530 42.059 0.031 0.000 0.910 160 L HN 0.130 nan 8.230 nan 0.000 0.437 161 R N 0.169 120.641 120.500 -0.046 0.000 2.120 161 R HA -0.101 4.239 4.340 0.001 0.000 0.234 161 R C 2.215 178.480 176.300 -0.059 0.000 1.123 161 R CA 1.191 57.272 56.100 -0.032 0.000 0.975 161 R CB -0.274 30.025 30.300 -0.002 0.000 0.866 161 R HN 0.360 nan 8.270 nan 0.000 0.446 162 I N 0.314 120.826 120.570 -0.097 0.000 2.193 162 I HA -0.219 3.951 4.170 0.001 0.000 0.240 162 I C 2.507 178.533 176.117 -0.153 0.000 1.084 162 I CA 1.086 62.322 61.300 -0.106 0.000 1.365 162 I CB -0.511 37.429 38.000 -0.101 0.000 1.064 162 I HN 0.036 nan 8.210 nan 0.000 0.410 163 V N -0.929 118.813 119.914 -0.287 0.000 2.407 163 V HA -0.229 3.892 4.120 0.001 0.000 0.248 163 V C 1.987 177.995 176.094 -0.142 0.000 1.055 163 V CA 1.709 63.848 62.300 -0.268 0.000 1.049 163 V CB -1.042 30.500 31.823 -0.468 0.000 0.662 163 V HN 0.425 nan 8.190 nan 0.000 0.455 164 E N 0.994 121.122 120.200 -0.119 0.000 2.333 164 E HA -0.028 4.322 4.350 0.001 0.000 0.198 164 E C 2.108 178.684 176.600 -0.039 0.000 1.007 164 E CA 1.082 57.444 56.400 -0.064 0.000 0.845 164 E CB -0.234 29.441 29.700 -0.041 0.000 0.766 164 E HN 0.792 nan 8.360 nan 0.000 0.507 165 G N 0.836 109.611 108.800 -0.042 0.000 2.720 165 G HA2 -0.100 3.860 3.960 0.001 0.000 0.204 165 G HA3 -0.100 3.860 3.960 0.001 0.000 0.204 165 G C 1.416 176.296 174.900 -0.033 0.000 1.113 165 G CA -0.164 44.925 45.100 -0.019 0.000 0.805 165 G HN 0.010 nan 8.290 nan 0.000 0.536 166 K N 0.232 120.603 120.400 -0.049 0.000 2.217 166 K HA 0.089 4.410 4.320 0.001 0.000 0.202 166 K C 2.063 178.619 176.600 -0.073 0.000 1.051 166 K CA 1.483 57.742 56.287 -0.046 0.000 0.952 166 K CB 0.058 32.534 32.500 -0.041 0.000 0.736 166 K HN 0.285 nan 8.250 nan 0.000 0.453 167 S N -1.928 113.714 115.700 -0.096 0.000 3.472 167 S HA 0.139 4.609 4.470 0.001 0.000 0.247 167 S C 1.785 176.254 174.600 -0.219 0.000 1.084 167 S CA 0.292 58.383 58.200 -0.181 0.000 0.795 167 S CB -0.126 63.033 63.200 -0.068 0.000 0.892 167 S HN 0.386 nan 8.310 nan 0.000 0.513 168 G N 1.586 110.355 108.800 -0.052 0.000 2.432 168 G HA2 0.010 3.971 3.960 0.001 0.000 0.219 168 G HA3 0.010 3.971 3.960 0.001 0.000 0.219 168 G C 1.612 176.469 174.900 -0.072 0.000 1.135 168 G CA 1.112 46.221 45.100 0.016 0.000 0.767 168 G HN 0.709 nan 8.290 nan 0.000 0.550 169 A N 0.463 123.240 122.820 -0.071 0.000 1.892 169 A HA -0.037 4.283 4.320 0.001 0.000 0.218 169 A C 2.307 179.878 177.584 -0.022 0.000 1.188 169 A CA 1.802 53.830 52.037 -0.015 0.000 0.631 169 A CB -0.531 18.493 19.000 0.041 0.000 0.822 169 A HN 0.395 nan 8.150 nan 0.000 0.447 170 L N -0.971 120.203 121.223 -0.081 0.000 1.925 170 L HA -0.047 4.294 4.340 0.001 0.000 0.215 170 L C 2.234 179.093 176.870 -0.019 0.000 1.082 170 L CA 1.996 56.779 54.840 -0.094 0.000 0.764 170 L CB -1.383 40.557 42.059 -0.198 0.000 0.887 170 L HN 0.516 nan 8.230 nan 0.000 0.432 171 F N -0.178 119.672 119.950 -0.167 0.000 2.105 171 F HA -0.424 4.103 4.527 0.001 0.000 0.294 171 F C 2.141 177.811 175.800 -0.218 0.000 1.054 171 F CA 0.789 58.671 58.000 -0.197 0.000 1.276 171 F CB -0.896 37.976 39.000 -0.213 0.000 1.021 171 F HN 0.439 nan 8.300 nan 0.000 0.493 172 G N -0.680 108.035 108.800 -0.142 0.000 2.421 172 G HA2 -0.192 3.768 3.960 0.001 0.000 0.217 172 G HA3 -0.192 3.768 3.960 0.001 0.000 0.217 172 G C 1.305 176.178 174.900 -0.045 0.000 1.143 172 G CA 0.521 45.374 45.100 -0.412 0.000 0.784 172 G HN 0.283 nan 8.290 nan 0.000 0.541 173 L N 1.260 122.519 121.223 0.059 0.000 2.217 173 L HA 0.308 4.648 4.340 0.001 0.000 0.211 173 L C 2.908 179.758 176.870 -0.034 0.000 1.107 173 L CA 1.688 56.549 54.840 0.034 0.000 0.783 173 L CB -0.541 41.430 42.059 -0.146 0.000 0.919 173 L HN 0.200 nan 8.230 nan 0.000 0.442 174 A N -0.384 122.436 122.820 -0.000 0.000 1.877 174 A HA -0.146 4.175 4.320 0.001 0.000 0.216 174 A C 2.192 179.791 177.584 0.025 0.000 1.186 174 A CA 1.943 54.000 52.037 0.033 0.000 0.620 174 A CB -0.813 18.232 19.000 0.075 0.000 0.822 174 A HN 0.464 nan 8.150 nan 0.000 0.443 175 L N -0.936 120.295 121.223 0.014 0.000 2.291 175 L HA -0.113 4.227 4.340 0.001 0.000 0.214 175 L C 2.717 179.574 176.870 -0.022 0.000 1.120 175 L CA 1.350 56.205 54.840 0.026 0.000 0.799 175 L CB -0.386 41.706 42.059 0.056 0.000 0.925 175 L HN 0.617 nan 8.230 nan 0.000 0.446 176 Q N 0.449 120.245 119.800 -0.007 0.000 2.331 176 Q HA -0.072 4.268 4.340 0.001 0.000 0.203 176 Q C 2.322 178.257 176.000 -0.107 0.000 0.944 176 Q CA 0.327 56.117 55.803 -0.023 0.000 0.892 176 Q CB 0.254 29.038 28.738 0.076 0.000 0.983 176 Q HN 0.502 nan 8.270 nan 0.000 0.482 177 L N 0.954 122.106 121.223 -0.119 0.000 1.991 177 L HA -0.250 4.090 4.340 0.001 0.000 0.221 177 L C -0.622 176.061 176.870 -0.313 0.000 1.079 177 L CA 2.007 56.771 54.840 -0.127 0.000 0.778 177 L CB -1.903 40.167 42.059 0.018 0.000 0.893 177 L HN 0.245 nan 8.230 nan 0.000 0.437 178 P HA -0.259 nan 4.420 nan 0.000 0.216 178 P C 1.481 178.585 177.300 -0.327 0.000 1.167 178 P CA 2.254 64.849 63.100 -0.841 0.000 0.914 178 P CB -0.079 31.117 31.700 -0.840 0.000 0.793 179 A N -0.996 121.683 122.820 -0.234 0.000 1.902 179 A HA -0.180 4.141 4.320 0.001 0.000 0.217 179 A C 2.262 179.798 177.584 -0.080 0.000 1.181 179 A CA 1.593 53.553 52.037 -0.129 0.000 0.623 179 A CB -1.691 17.247 19.000 -0.103 0.000 0.818 179 A HN 0.110 nan 8.150 nan 0.000 0.443 180 L N -0.822 120.358 121.223 -0.073 0.000 2.083 180 L HA -0.164 4.177 4.340 0.001 0.000 0.209 180 L C 2.533 179.407 176.870 0.006 0.000 1.083 180 L CA 0.969 55.792 54.840 -0.028 0.000 0.752 180 L CB -0.493 41.556 42.059 -0.017 0.000 0.899 180 L HN 0.368 nan 8.230 nan 0.000 0.433 181 L N -0.829 120.404 121.223 0.017 0.000 2.109 181 L HA -0.134 4.206 4.340 0.001 0.000 0.207 181 L C 2.665 179.563 176.870 0.046 0.000 1.086 181 L CA 0.791 55.671 54.840 0.067 0.000 0.760 181 L CB -0.348 41.800 42.059 0.149 0.000 0.910 181 L HN 0.242 nan 8.230 nan 0.000 0.437 182 E N -0.128 120.080 120.200 0.014 0.000 2.152 182 E HA -0.084 4.266 4.350 0.001 0.000 0.192 182 E C 1.549 178.150 176.600 0.003 0.000 0.983 182 E CA 1.049 57.454 56.400 0.009 0.000 0.818 182 E CB 0.215 29.906 29.700 -0.014 0.000 0.758 182 E HN 0.521 nan 8.360 nan 0.000 0.467 183 G N 0.644 109.441 108.800 -0.005 0.000 2.198 183 G HA2 -0.141 3.819 3.960 0.001 0.000 0.156 183 G HA3 -0.141 3.819 3.960 0.001 0.000 0.156 183 G C 0.196 175.086 174.900 -0.015 0.000 1.012 183 G CA -0.168 44.929 45.100 -0.005 0.000 0.692 183 G HN 0.082 nan 8.290 nan 0.000 0.492 184 E N -0.261 119.923 120.200 -0.027 0.000 2.267 184 E HA 0.637 4.988 4.350 0.001 0.000 0.258 184 E C 1.610 178.188 176.600 -0.037 0.000 1.074 184 E CA -0.672 55.709 56.400 -0.032 0.000 0.915 184 E CB 1.174 30.849 29.700 -0.040 0.000 1.186 184 E HN 0.101 nan 8.360 nan 0.000 0.439 185 L N 0.318 121.520 121.223 -0.036 0.000 2.007 185 L HA -0.004 4.337 4.340 0.001 0.000 0.205 185 L C 1.387 178.232 176.870 -0.042 0.000 1.073 185 L CA 1.160 55.975 54.840 -0.041 0.000 0.744 185 L CB -0.461 41.576 42.059 -0.036 0.000 0.898 185 L HN 0.877 nan 8.230 nan 0.000 0.435 186 G N -0.242 108.539 108.800 -0.033 0.000 2.176 186 G HA2 -0.271 3.689 3.960 0.001 0.000 0.252 186 G HA3 -0.271 3.689 3.960 0.001 0.000 0.252 186 G C 0.633 175.547 174.900 0.025 0.000 1.024 186 G CA 0.603 45.691 45.100 -0.019 0.000 0.755 186 G HN 0.429 nan 8.290 nan 0.000 0.507 187 E N 0.008 120.219 120.200 0.018 0.000 2.035 187 E HA -0.206 4.144 4.350 0.001 0.000 0.204 187 E C 1.995 178.656 176.600 0.102 0.000 1.025 187 E CA 1.854 58.287 56.400 0.055 0.000 0.835 187 E CB -0.205 29.511 29.700 0.026 0.000 0.764 187 E HN 0.611 nan 8.360 nan 0.000 0.457 188 D N 0.810 121.245 120.400 0.059 0.000 2.160 188 D HA -0.214 4.426 4.640 0.001 0.000 0.189 188 D C 2.055 178.397 176.300 0.070 0.000 1.003 188 D CA 1.168 55.202 54.000 0.056 0.000 0.846 188 D CB -0.394 40.427 40.800 0.035 0.000 0.949 188 D HN 0.079 nan 8.370 nan 0.000 0.446 189 L N -0.594 120.668 121.223 0.065 0.000 1.997 189 L HA -0.275 4.065 4.340 0.001 0.000 0.216 189 L C 2.333 179.247 176.870 0.072 0.000 1.074 189 L CA 1.472 56.355 54.840 0.072 0.000 0.763 189 L CB -0.582 41.496 42.059 0.032 0.000 0.890 189 L HN 0.183 nan 8.230 nan 0.000 0.434 190 Y N 1.215 121.506 120.300 -0.015 0.000 2.040 190 Y HA -0.357 4.194 4.550 0.001 0.000 0.275 190 Y C 2.380 178.276 175.900 -0.006 0.000 1.171 190 Y CA 2.281 60.370 58.100 -0.019 0.000 1.123 190 Y CB -0.617 37.826 38.460 -0.029 0.000 0.963 190 Y HN 0.250 nan 8.280 nan 0.000 0.493 191 N N -0.349 118.360 118.700 0.016 0.000 2.205 191 N HA -0.208 4.533 4.740 0.001 0.000 0.186 191 N C 1.689 177.139 175.510 -0.100 0.000 1.015 191 N CA 0.930 53.948 53.050 -0.054 0.000 0.862 191 N CB -0.291 38.224 38.487 0.046 0.000 0.986 191 N HN 0.298 nan 8.380 nan 0.000 0.429 192 L N 1.248 122.436 121.223 -0.058 0.000 2.046 192 L HA -0.010 4.331 4.340 0.001 0.000 0.208 192 L C 2.195 178.988 176.870 -0.129 0.000 1.077 192 L CA 1.616 56.420 54.840 -0.061 0.000 0.747 192 L CB -1.122 40.944 42.059 0.012 0.000 0.896 192 L HN 0.077 nan 8.230 nan 0.000 0.432 193 G N -0.830 107.874 108.800 -0.161 0.000 2.514 193 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 193 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 193 G C 1.579 176.367 174.900 -0.187 0.000 1.198 193 G CA 1.401 46.383 45.100 -0.197 0.000 0.780 193 G HN 0.323 nan 8.290 nan 0.000 0.565 194 V N 1.052 120.800 119.914 -0.276 0.000 2.277 194 V HA -0.278 3.842 4.120 0.001 0.000 0.253 194 V C 3.172 179.212 176.094 -0.091 0.000 1.067 194 V CA 2.614 64.800 62.300 -0.190 0.000 1.047 194 V CB -1.183 30.501 31.823 -0.231 0.000 0.649 194 V HN 0.450 nan 8.190 nan 0.000 0.447 195 T N 0.199 114.689 114.554 -0.106 0.000 2.684 195 T HA -0.167 4.184 4.350 0.001 0.000 0.267 195 T C 1.775 176.419 174.700 -0.093 0.000 1.036 195 T CA 2.040 64.089 62.100 -0.084 0.000 1.148 195 T CB -0.334 68.482 68.868 -0.087 0.000 0.863 195 T HN 0.399 nan 8.240 nan 0.000 0.436 196 I N 1.153 121.630 120.570 -0.155 0.000 2.163 196 I HA -0.137 4.033 4.170 0.001 0.000 0.243 196 I C 2.927 178.958 176.117 -0.142 0.000 1.085 196 I CA 1.373 62.528 61.300 -0.242 0.000 1.347 196 I CB -1.026 36.708 38.000 -0.443 0.000 1.044 196 I HN 0.320 nan 8.210 nan 0.000 0.408 197 G N 0.750 109.574 108.800 0.040 0.000 2.514 197 G HA2 -0.279 3.681 3.960 0.001 0.000 0.217 197 G HA3 -0.279 3.681 3.960 0.001 0.000 0.217 197 G C 1.631 176.716 174.900 0.308 0.000 1.198 197 G CA 1.677 47.123 45.100 0.577 0.000 0.780 197 G HN 0.311 nan 8.290 nan 0.000 0.565 198 T N 1.547 116.167 114.554 0.111 0.000 2.635 198 T HA -0.146 4.205 4.350 0.001 0.000 0.267 198 T C 2.383 177.111 174.700 0.046 0.000 1.040 198 T CA 1.388 63.511 62.100 0.038 0.000 1.156 198 T CB -0.255 68.598 68.868 -0.025 0.000 0.863 198 T HN 0.280 nan 8.240 nan 0.000 0.430 199 I N -0.167 120.419 120.570 0.027 0.000 2.163 199 I HA -0.211 3.960 4.170 0.001 0.000 0.243 199 I C 2.312 178.497 176.117 0.114 0.000 1.085 199 I CA 1.704 63.008 61.300 0.007 0.000 1.347 199 I CB -0.505 37.474 38.000 -0.036 0.000 1.044 199 I HN 0.221 nan 8.210 nan 0.000 0.408 200 Y N 1.710 122.047 120.300 0.061 0.000 2.165 200 Y HA -0.365 4.186 4.550 0.001 0.000 0.286 200 Y C 2.692 178.733 175.900 0.235 0.000 1.155 200 Y CA 2.165 60.365 58.100 0.167 0.000 1.164 200 Y CB -0.223 38.405 38.460 0.280 0.000 0.978 200 Y HN 0.147 nan 8.280 nan 0.000 0.513 201 Q N 0.102 120.091 119.800 0.315 0.000 2.123 201 Q HA -0.123 4.217 4.340 0.001 0.000 0.199 201 Q C 2.104 178.180 176.000 0.127 0.000 0.966 201 Q CA 1.948 57.865 55.803 0.190 0.000 0.845 201 Q CB -0.287 28.550 28.738 0.165 0.000 0.907 201 Q HN 0.625 nan 8.270 nan 0.000 0.439 202 M N -0.986 118.669 119.600 0.092 0.000 2.086 202 M HA -0.095 4.386 4.480 0.001 0.000 0.261 202 M C 1.723 178.084 176.300 0.101 0.000 1.067 202 M CA 1.512 56.822 55.300 0.017 0.000 1.116 202 M CB -0.437 31.951 32.600 -0.354 0.000 1.348 202 M HN 0.274 nan 8.290 nan 0.000 0.407 203 F N 1.535 121.453 119.950 -0.053 0.000 2.091 203 F HA -0.296 4.232 4.527 0.001 0.000 0.299 203 F C 1.754 177.523 175.800 -0.051 0.000 1.103 203 F CA 2.268 60.235 58.000 -0.055 0.000 1.228 203 F CB -0.560 38.367 39.000 -0.122 0.000 0.984 203 F HN 0.133 nan 8.300 nan 0.000 0.477 204 D N -0.020 120.280 120.400 -0.167 0.000 2.144 204 D HA -0.161 4.480 4.640 0.001 0.000 0.199 204 D C 1.771 178.001 176.300 -0.117 0.000 0.984 204 D CA 1.538 55.399 54.000 -0.232 0.000 0.834 204 D CB -0.258 40.464 40.800 -0.130 0.000 0.955 204 D HN 0.306 nan 8.370 nan 0.000 0.465 205 D N -0.587 119.819 120.400 0.010 0.000 2.178 205 D HA -0.063 4.578 4.640 0.001 0.000 0.202 205 D C 2.007 178.344 176.300 0.061 0.000 0.974 205 D CA 0.495 54.549 54.000 0.089 0.000 0.841 205 D CB -0.021 40.903 40.800 0.208 0.000 0.953 205 D HN 0.331 nan 8.370 nan 0.000 0.478 206 I N 0.002 120.577 120.570 0.007 0.000 2.277 206 I HA -0.183 3.987 4.170 0.001 0.000 0.243 206 I C 2.181 178.262 176.117 -0.061 0.000 1.094 206 I CA 0.525 61.820 61.300 -0.009 0.000 1.393 206 I CB -0.121 37.881 38.000 0.003 0.000 1.078 206 I HN -0.034 nan 8.210 nan 0.000 0.417 207 M N 0.424 119.875 119.600 -0.249 0.000 2.084 207 M HA -0.273 4.207 4.480 0.001 0.000 0.259 207 M C 2.115 178.357 176.300 -0.096 0.000 1.072 207 M CA 1.958 57.110 55.300 -0.246 0.000 1.107 207 M CB -1.491 30.854 32.600 -0.425 0.000 1.299 207 M HN 0.191 nan 8.290 nan 0.000 0.413 208 D N -0.247 120.109 120.400 -0.074 0.000 2.170 208 D HA -0.240 4.401 4.640 0.001 0.000 0.193 208 D C 1.856 178.166 176.300 0.015 0.000 1.004 208 D CA 1.513 55.502 54.000 -0.019 0.000 0.860 208 D CB -0.207 40.599 40.800 0.010 0.000 0.931 208 D HN 0.301 nan 8.370 nan 0.000 0.448 209 F N 0.453 120.358 119.950 -0.075 0.000 2.128 209 F HA 0.125 4.653 4.527 0.001 0.000 0.295 209 F C 1.998 177.758 175.800 -0.066 0.000 1.100 209 F CA 1.337 59.297 58.000 -0.066 0.000 1.260 209 F CB -0.188 38.772 39.000 -0.068 0.000 1.009 209 F HN 0.006 nan 8.300 nan 0.000 0.476 210 A N -0.654 122.243 122.820 0.129 0.000 2.310 210 A HA 0.375 4.696 4.320 0.001 0.000 0.230 210 A C 1.622 179.180 177.584 -0.042 0.000 1.294 210 A CA 0.726 52.788 52.037 0.041 0.000 0.898 210 A CB -1.375 17.664 19.000 0.066 0.000 0.917 210 A HN 0.491 nan 8.150 nan 0.000 0.491 211 G N -0.562 108.190 108.800 -0.080 0.000 3.443 211 G HA2 0.336 4.296 3.960 0.001 0.000 0.252 211 G HA3 0.336 4.296 3.960 0.001 0.000 0.252 211 G C 0.529 175.371 174.900 -0.097 0.000 1.015 211 G CA 0.069 45.124 45.100 -0.076 0.000 0.891 211 G HN 0.524 nan 8.290 nan 0.000 0.510 212 M N -0.200 119.309 119.600 -0.151 0.000 2.233 212 M HA 0.566 5.047 4.480 0.001 0.000 0.350 212 M C 0.258 176.477 176.300 -0.134 0.000 1.176 212 M CA 0.306 55.514 55.300 -0.152 0.000 1.150 212 M CB 1.446 33.911 32.600 -0.224 0.000 1.530 212 M HN -0.061 nan 8.290 nan 0.000 0.459 213 E N 1.593 121.736 120.200 -0.095 0.000 2.399 213 E HA 0.218 4.568 4.350 0.001 0.000 0.205 213 E C -0.124 176.437 176.600 -0.066 0.000 0.906 213 E CA 0.347 56.702 56.400 -0.074 0.000 0.998 213 E CB 0.825 30.494 29.700 -0.051 0.000 1.002 213 E HN 0.664 nan 8.360 nan 0.000 0.501 214 K N 0.264 120.626 120.400 -0.065 0.000 2.372 214 K HA 0.409 4.729 4.320 0.001 0.000 0.251 214 K C -0.721 175.842 176.600 -0.061 0.000 1.055 214 K CA -0.970 55.287 56.287 -0.049 0.000 0.879 214 K CB 1.944 34.427 32.500 -0.027 0.000 1.384 214 K HN -0.162 nan 8.250 nan 0.000 0.465 215 I N 1.670 122.217 120.570 -0.039 0.000 2.581 215 I HA 0.120 4.290 4.170 0.001 0.000 0.288 215 I C 1.037 177.146 176.117 -0.013 0.000 1.047 215 I CA 0.253 61.528 61.300 -0.042 0.000 1.374 215 I CB 0.898 38.901 38.000 0.005 0.000 1.423 215 I HN 0.713 nan 8.210 nan 0.000 0.549 216 G N 4.786 113.581 108.800 -0.007 0.000 2.614 216 G HA2 0.046 4.006 3.960 0.001 0.000 0.239 216 G HA3 0.046 4.006 3.960 0.001 0.000 0.239 216 G C 0.824 175.766 174.900 0.070 0.000 1.240 216 G CA -0.350 44.774 45.100 0.040 0.000 0.842 216 G HN 0.722 nan 8.290 nan 0.000 0.584 217 K N 0.021 120.464 120.400 0.071 0.000 2.209 217 K HA -0.090 4.230 4.320 0.001 0.000 0.204 217 K C 1.740 178.403 176.600 0.105 0.000 1.048 217 K CA 1.405 57.736 56.287 0.073 0.000 0.940 217 K CB 0.131 32.668 32.500 0.061 0.000 0.729 217 K HN 0.695 nan 8.250 nan 0.000 0.451 218 D N -0.560 119.934 120.400 0.157 0.000 2.349 218 D HA -0.022 4.619 4.640 0.001 0.000 0.224 218 D C 1.042 177.508 176.300 0.277 0.000 1.029 218 D CA 0.897 55.032 54.000 0.225 0.000 0.879 218 D CB 0.281 41.253 40.800 0.286 0.000 0.906 218 D HN 0.274 nan 8.370 nan 0.000 0.528 219 G N -0.479 108.444 108.800 0.205 0.000 2.144 219 G HA2 -0.205 3.755 3.960 0.001 0.000 0.218 219 G HA3 -0.205 3.755 3.960 0.001 0.000 0.218 219 G C -0.168 174.790 174.900 0.096 0.000 0.988 219 G CA -0.012 45.156 45.100 0.113 0.000 0.659 219 G HN 0.309 nan 8.290 nan 0.000 0.522 220 F N -1.219 118.791 119.950 0.099 0.000 2.671 220 F HA 0.650 5.177 4.527 0.001 0.000 0.373 220 F C 1.771 177.334 175.800 -0.395 0.000 1.122 220 F CA -0.914 57.043 58.000 -0.073 0.000 1.082 220 F CB 0.553 39.559 39.000 0.011 0.000 1.399 220 F HN -0.133 nan 8.300 nan 0.000 0.509 221 L N 0.441 121.360 121.223 -0.507 0.000 2.450 221 L HA -0.159 4.181 4.340 0.001 0.000 0.225 221 L C -0.085 176.665 176.870 -0.200 0.000 1.145 221 L CA 1.365 55.927 54.840 -0.463 0.000 0.801 221 L CB -0.820 40.989 42.059 -0.416 0.000 0.924 221 L HN 0.785 nan 8.230 nan 0.000 0.447 222 D N 0.189 120.549 120.400 -0.066 0.000 2.990 222 D HA -0.193 4.448 4.640 0.001 0.000 0.245 222 D C -0.788 175.492 176.300 -0.033 0.000 1.120 222 D CA 0.372 54.354 54.000 -0.030 0.000 0.838 222 D CB -0.978 39.792 40.800 -0.050 0.000 1.000 222 D HN 0.159 nan 8.370 nan 0.000 0.420 223 L N 1.898 123.125 121.223 0.007 0.000 2.333 223 L HA 0.360 4.700 4.340 0.001 0.000 0.280 223 L C 1.777 178.671 176.870 0.039 0.000 1.004 223 L CA -1.075 53.783 54.840 0.029 0.000 0.820 223 L CB 1.627 43.731 42.059 0.075 0.000 1.247 223 L HN 0.067 nan 8.230 nan 0.000 0.416 224 K N 2.483 122.904 120.400 0.035 0.000 2.184 224 K HA -0.239 4.082 4.320 0.001 0.000 0.210 224 K C 0.636 177.262 176.600 0.042 0.000 1.048 224 K CA 2.311 58.620 56.287 0.037 0.000 0.931 224 K CB 0.045 32.568 32.500 0.038 0.000 0.718 224 K HN 0.686 nan 8.250 nan 0.000 0.465 225 N N -0.871 117.862 118.700 0.055 0.000 2.282 225 N HA 0.154 4.894 4.740 0.001 0.000 0.240 225 N C 0.105 175.648 175.510 0.054 0.000 1.182 225 N CA -0.082 53.000 53.050 0.054 0.000 0.874 225 N CB 1.439 39.970 38.487 0.073 0.000 1.126 225 N HN 0.373 nan 8.380 nan 0.000 0.516 226 G N 0.753 109.585 108.800 0.054 0.000 2.596 226 G HA2 -0.391 3.570 3.960 0.001 0.000 0.295 226 G HA3 -0.391 3.570 3.960 0.001 0.000 0.295 226 G C 0.994 175.948 174.900 0.089 0.000 1.240 226 G CA 0.341 45.477 45.100 0.059 0.000 0.985 226 G HN 0.030 nan 8.290 nan 0.000 0.555 227 V N 1.654 121.624 119.914 0.094 0.000 2.392 227 V HA 0.029 4.149 4.120 0.001 0.000 0.249 227 V C 2.850 178.977 176.094 0.055 0.000 1.059 227 V CA 2.818 65.156 62.300 0.064 0.000 1.051 227 V CB -1.130 30.739 31.823 0.077 0.000 0.658 227 V HN 1.844 nan 8.190 nan 0.000 0.455 228 A N 0.628 123.515 122.820 0.111 0.000 3.065 228 A HA 0.281 4.601 4.320 0.001 0.000 0.262 228 A C 0.735 178.493 177.584 0.290 0.000 1.901 228 A CA 0.758 52.933 52.037 0.229 0.000 1.475 228 A CB -0.610 18.495 19.000 0.175 0.000 0.984 228 A HN 0.380 nan 8.150 nan 0.000 0.618 229 S N 0.195 115.974 115.700 0.132 0.000 2.498 229 S HA 0.464 4.934 4.470 0.001 0.000 0.317 229 S C 0.589 175.066 174.600 -0.206 0.000 1.090 229 S CA -0.662 57.572 58.200 0.056 0.000 1.089 229 S CB 0.243 63.461 63.200 0.030 0.000 0.997 229 S HN 0.574 nan 8.310 nan 0.000 0.470 230 F N 8.309 128.022 119.950 -0.395 0.000 2.027 230 F HA 0.012 4.539 4.527 0.001 0.000 0.297 230 F C -0.792 174.745 175.800 -0.438 0.000 1.129 230 F CA 1.893 59.518 58.000 -0.624 0.000 1.195 230 F CB -1.201 37.652 39.000 -0.245 0.000 0.960 230 F HN 0.504 nan 8.300 nan 0.000 0.485 231 P HA -0.198 nan 4.420 nan 0.000 0.216 231 P C 2.245 179.160 177.300 -0.642 0.000 1.150 231 P CA 1.545 64.172 63.100 -0.788 0.000 0.837 231 P CB -0.237 30.982 31.700 -0.802 0.000 0.786 232 L N -0.126 120.798 121.223 -0.498 0.000 2.017 232 L HA -0.123 4.217 4.340 0.001 0.000 0.208 232 L C 2.691 179.384 176.870 -0.296 0.000 1.073 232 L CA 1.611 56.253 54.840 -0.331 0.000 0.745 232 L CB -1.090 40.852 42.059 -0.195 0.000 0.894 232 L HN -0.228 nan 8.230 nan 0.000 0.432 233 V N -1.252 118.465 119.914 -0.328 0.000 2.343 233 V HA -0.297 3.823 4.120 0.001 0.000 0.247 233 V C 2.434 178.395 176.094 -0.223 0.000 1.051 233 V CA 2.160 64.303 62.300 -0.262 0.000 1.036 233 V CB -1.046 30.590 31.823 -0.311 0.000 0.654 233 V HN 0.507 nan 8.190 nan 0.000 0.451 234 T N 0.494 114.846 114.554 -0.337 0.000 2.720 234 T HA -0.218 4.133 4.350 0.001 0.000 0.268 234 T C 2.063 176.695 174.700 -0.114 0.000 1.037 234 T CA 1.782 63.719 62.100 -0.271 0.000 1.144 234 T CB -0.428 68.142 68.868 -0.496 0.000 0.864 234 T HN 0.595 nan 8.240 nan 0.000 0.444 235 A N 1.303 124.047 122.820 -0.127 0.000 1.858 235 A HA -0.056 4.265 4.320 0.001 0.000 0.216 235 A C 2.349 180.034 177.584 0.169 0.000 1.190 235 A CA 1.647 53.702 52.037 0.029 0.000 0.617 235 A CB -0.688 18.293 19.000 -0.032 0.000 0.827 235 A HN 0.466 nan 8.150 nan 0.000 0.443 236 M N -1.056 118.581 119.600 0.061 0.000 2.117 236 M HA -0.145 4.335 4.480 0.001 0.000 0.262 236 M C 2.169 178.521 176.300 0.086 0.000 1.065 236 M CA 1.477 56.825 55.300 0.080 0.000 1.114 236 M CB -0.369 32.224 32.600 -0.011 0.000 1.361 236 M HN 0.444 nan 8.290 nan 0.000 0.408 237 E N 0.404 120.631 120.200 0.045 0.000 2.047 237 E HA -0.193 4.157 4.350 0.001 0.000 0.191 237 E C 1.975 178.586 176.600 0.018 0.000 0.987 237 E CA 1.126 57.543 56.400 0.028 0.000 0.799 237 E CB -0.056 29.650 29.700 0.009 0.000 0.752 237 E HN 0.414 nan 8.360 nan 0.000 0.449 238 K N -0.543 119.884 120.400 0.045 0.000 2.148 238 K HA -0.068 4.252 4.320 0.001 0.000 0.204 238 K C -0.247 176.166 176.600 -0.312 0.000 1.050 238 K CA 0.708 56.941 56.287 -0.089 0.000 0.942 238 K CB 0.208 32.739 32.500 0.050 0.000 0.724 238 K HN -0.111 nan 8.250 nan 0.000 0.446 239 F N 0.488 120.492 119.950 0.089 0.000 2.577 239 F HA 0.271 4.798 4.527 0.001 0.000 0.344 239 F C -1.775 174.067 175.800 0.071 0.000 1.145 239 F CA -2.488 55.595 58.000 0.138 0.000 0.996 239 F CB 1.958 41.174 39.000 0.360 0.000 1.248 239 F HN -0.107 nan 8.300 nan 0.000 0.447 240 P HA -0.235 nan 4.420 nan 0.000 0.218 240 P C 1.382 178.714 177.300 0.053 0.000 1.148 240 P CA 1.505 64.655 63.100 0.083 0.000 0.822 240 P CB 0.466 32.192 31.700 0.044 0.000 0.784 241 E N 1.353 121.568 120.200 0.026 0.000 2.130 241 E HA -0.197 4.154 4.350 0.001 0.000 0.196 241 E C 2.017 178.468 176.600 -0.249 0.000 0.998 241 E CA 1.939 58.248 56.400 -0.152 0.000 0.806 241 E CB -1.170 28.361 29.700 -0.282 0.000 0.738 241 E HN 0.192 nan 8.360 nan 0.000 0.459 242 A N 0.572 123.301 122.820 -0.152 0.000 1.897 242 A HA -0.076 4.245 4.320 0.001 0.000 0.215 242 A C 2.325 179.974 177.584 0.109 0.000 1.181 242 A CA 1.497 53.518 52.037 -0.026 0.000 0.620 242 A CB -0.590 18.566 19.000 0.259 0.000 0.821 242 A HN 0.285 nan 8.150 nan 0.000 0.443 243 R N -0.663 119.908 120.500 0.119 0.000 2.096 243 R HA -0.206 4.135 4.340 0.001 0.000 0.235 243 R C 2.349 178.754 176.300 0.174 0.000 1.127 243 R CA 1.890 58.083 56.100 0.156 0.000 0.968 243 R CB -0.236 30.130 30.300 0.111 0.000 0.861 243 R HN 0.571 nan 8.270 nan 0.000 0.440 244 Q N 0.365 120.214 119.800 0.081 0.000 2.046 244 Q HA -0.112 4.228 4.340 0.001 0.000 0.200 244 Q C 1.974 177.990 176.000 0.026 0.000 0.975 244 Q CA 2.097 57.925 55.803 0.041 0.000 0.836 244 Q CB -0.095 28.636 28.738 -0.012 0.000 0.896 244 Q HN 0.375 nan 8.270 nan 0.000 0.428 245 M N -0.835 118.770 119.600 0.009 0.000 2.149 245 M HA -0.138 4.342 4.480 0.001 0.000 0.261 245 M C 1.815 178.140 176.300 0.041 0.000 1.064 245 M CA 1.483 56.777 55.300 -0.010 0.000 1.102 245 M CB -0.385 32.208 32.600 -0.012 0.000 1.369 245 M HN 0.287 nan 8.290 nan 0.000 0.408 246 F N 1.583 121.572 119.950 0.065 0.000 2.146 246 F HA -0.155 4.372 4.527 0.001 0.000 0.298 246 F C 2.193 178.040 175.800 0.078 0.000 1.096 246 F CA 1.589 59.707 58.000 0.195 0.000 1.275 246 F CB -0.157 39.011 39.000 0.279 0.000 1.008 246 F HN 0.127 nan 8.300 nan 0.000 0.480 247 E N -0.342 119.894 120.200 0.060 0.000 2.150 247 E HA -0.178 4.173 4.350 0.001 0.000 0.193 247 E C 1.112 177.586 176.600 -0.210 0.000 0.985 247 E CA 0.934 57.306 56.400 -0.046 0.000 0.814 247 E CB -0.388 29.355 29.700 0.073 0.000 0.752 247 E HN 0.467 nan 8.360 nan 0.000 0.466 248 N N 0.825 119.382 118.700 -0.239 0.000 2.383 248 N HA 0.019 4.759 4.740 0.001 0.000 0.192 248 N C -0.261 174.934 175.510 -0.525 0.000 1.141 248 N CA 0.117 52.988 53.050 -0.298 0.000 0.851 248 N CB 0.416 38.775 38.487 -0.214 0.000 0.976 248 N HN -0.053 nan 8.380 nan 0.000 0.465 249 R N 0.417 120.429 120.500 -0.815 0.000 3.758 249 R HA -0.182 4.158 4.340 0.001 0.000 0.299 249 R C -0.676 174.689 176.300 -1.559 0.000 1.182 249 R CA 0.221 55.373 56.100 -1.582 0.000 0.809 249 R CB -2.547 27.023 30.300 -1.215 0.000 1.249 249 R HN 0.225 nan 8.270 nan 0.000 0.497 250 D N -0.445 119.449 120.400 -0.844 0.000 2.517 250 D HA 0.090 4.731 4.640 0.001 0.000 0.220 250 D C 0.861 177.067 176.300 -0.156 0.000 1.158 250 D CA -0.160 53.567 54.000 -0.456 0.000 0.992 250 D CB -0.207 40.455 40.800 -0.229 0.000 1.058 250 D HN 0.356 nan 8.370 nan 0.000 0.516 251 W N 1.643 122.910 121.300 -0.054 0.000 2.352 251 W HA -0.183 4.477 4.660 0.001 0.000 0.322 251 W C 2.554 179.082 176.519 0.016 0.000 1.208 251 W CA 0.118 57.461 57.345 -0.005 0.000 1.286 251 W CB -0.571 28.867 29.460 -0.036 0.000 1.167 251 W HN 0.211 nan 8.180 nan 0.000 0.469 252 S N 0.592 116.430 115.700 0.231 0.000 2.400 252 S HA -0.230 4.241 4.470 0.001 0.000 0.234 252 S C 1.874 176.544 174.600 0.117 0.000 1.049 252 S CA 1.641 59.919 58.200 0.130 0.000 1.039 252 S CB -1.073 62.167 63.200 0.066 0.000 0.856 252 S HN 0.504 nan 8.310 nan 0.000 0.465 253 G N 0.726 109.588 108.800 0.103 0.000 2.426 253 G HA2 -0.026 3.935 3.960 0.001 0.000 0.214 253 G HA3 -0.026 3.935 3.960 0.001 0.000 0.214 253 G C 1.323 176.326 174.900 0.170 0.000 1.156 253 G CA 0.473 45.632 45.100 0.097 0.000 0.802 253 G HN 0.411 nan 8.290 nan 0.000 0.534 254 L N 0.575 121.932 121.223 0.223 0.000 2.017 254 L HA 0.055 4.396 4.340 0.001 0.000 0.208 254 L C 2.634 179.680 176.870 0.293 0.000 1.073 254 L CA 1.585 56.607 54.840 0.303 0.000 0.745 254 L CB -0.362 41.957 42.059 0.432 0.000 0.894 254 L HN 0.065 nan 8.230 nan 0.000 0.432 255 M N -1.228 118.527 119.600 0.258 0.000 2.159 255 M HA -0.158 4.323 4.480 0.001 0.000 0.263 255 M C 2.550 178.936 176.300 0.144 0.000 1.063 255 M CA 1.786 57.207 55.300 0.201 0.000 1.110 255 M CB -1.612 31.068 32.600 0.133 0.000 1.374 255 M HN 0.504 nan 8.290 nan 0.000 0.411 256 S N -0.075 115.707 115.700 0.137 0.000 2.362 256 S HA -0.097 4.373 4.470 0.001 0.000 0.221 256 S C 1.845 176.502 174.600 0.095 0.000 1.032 256 S CA 0.569 58.827 58.200 0.097 0.000 0.973 256 S CB -0.328 62.928 63.200 0.093 0.000 0.849 256 S HN 0.379 nan 8.310 nan 0.000 0.465 257 F N 2.133 122.076 119.950 -0.012 0.000 2.126 257 F HA 0.009 4.536 4.527 0.001 0.000 0.299 257 F C 2.141 177.866 175.800 -0.125 0.000 1.096 257 F CA 1.702 59.659 58.000 -0.072 0.000 1.255 257 F CB -0.420 38.541 39.000 -0.065 0.000 0.997 257 F HN 0.224 nan 8.300 nan 0.000 0.479 258 M N -0.826 118.732 119.600 -0.070 0.000 2.159 258 M HA -0.178 4.302 4.480 0.001 0.000 0.263 258 M C 2.241 178.421 176.300 -0.200 0.000 1.063 258 M CA 1.240 56.430 55.300 -0.183 0.000 1.110 258 M CB -0.396 32.196 32.600 -0.012 0.000 1.374 258 M HN -0.048 nan 8.290 nan 0.000 0.411 259 R N 0.507 120.946 120.500 -0.103 0.000 2.148 259 R HA -0.074 4.267 4.340 0.001 0.000 0.223 259 R C 1.691 177.902 176.300 -0.149 0.000 1.088 259 R CA 1.242 57.290 56.100 -0.086 0.000 0.985 259 R CB -0.329 29.955 30.300 -0.026 0.000 0.880 259 R HN 0.491 nan 8.270 nan 0.000 0.451 260 E N 0.230 120.302 120.200 -0.215 0.000 2.031 260 E HA -0.169 4.182 4.350 0.001 0.000 0.193 260 E C 0.690 177.087 176.600 -0.338 0.000 0.994 260 E CA 1.305 57.553 56.400 -0.253 0.000 0.800 260 E CB 0.177 29.705 29.700 -0.286 0.000 0.752 260 E HN -0.081 nan 8.360 nan 0.000 0.447 261 K N -0.631 119.438 120.400 -0.552 0.000 2.469 261 K HA 0.163 4.483 4.320 0.001 0.000 0.201 261 K C 0.273 176.691 176.600 -0.303 0.000 1.028 261 K CA 0.593 56.575 56.287 -0.509 0.000 1.170 261 K CB 0.596 32.516 32.500 -0.965 0.000 0.874 261 K HN 0.295 nan 8.250 nan 0.000 0.507 262 G N 1.671 110.330 108.800 -0.235 0.000 2.361 262 G HA2 -0.288 3.673 3.960 0.001 0.000 0.294 262 G HA3 -0.288 3.673 3.960 0.001 0.000 0.294 262 G C 0.881 175.684 174.900 -0.162 0.000 1.004 262 G CA 0.446 45.454 45.100 -0.154 0.000 0.870 262 G HN 0.260 nan 8.290 nan 0.000 0.510 263 I N -0.578 119.858 120.570 -0.224 0.000 2.113 263 I HA -0.224 3.946 4.170 0.001 0.000 0.242 263 I C 2.786 178.760 176.117 -0.238 0.000 1.064 263 I CA 2.076 63.235 61.300 -0.236 0.000 1.320 263 I CB -1.097 36.729 38.000 -0.290 0.000 1.028 263 I HN 0.414 nan 8.210 nan 0.000 0.406 264 L N 1.148 122.237 121.223 -0.223 0.000 2.043 264 L HA -0.230 4.110 4.340 0.001 0.000 0.212 264 L C 2.503 179.307 176.870 -0.109 0.000 1.075 264 L CA 1.956 56.682 54.840 -0.189 0.000 0.752 264 L CB -0.701 41.302 42.059 -0.094 0.000 0.891 264 L HN 0.172 nan 8.230 nan 0.000 0.432 265 K N -0.572 119.780 120.400 -0.080 0.000 2.057 265 K HA -0.183 4.137 4.320 0.001 0.000 0.207 265 K C 1.968 178.548 176.600 -0.033 0.000 1.049 265 K CA 1.814 58.076 56.287 -0.041 0.000 0.931 265 K CB -0.278 32.199 32.500 -0.038 0.000 0.714 265 K HN 0.485 nan 8.250 nan 0.000 0.440 266 E N 0.462 120.626 120.200 -0.060 0.000 2.085 266 E HA -0.199 4.151 4.350 0.001 0.000 0.194 266 E C 2.231 178.824 176.600 -0.013 0.000 0.994 266 E CA 1.246 57.623 56.400 -0.038 0.000 0.801 266 E CB -0.192 29.473 29.700 -0.058 0.000 0.743 266 E HN 0.329 nan 8.360 nan 0.000 0.453 267 C N 0.797 120.050 119.300 -0.077 0.000 2.432 267 C HA -0.111 4.349 4.460 0.001 0.000 0.277 267 C C 2.572 177.682 174.990 0.200 0.000 1.249 267 C CA 0.605 59.634 59.018 0.019 0.000 1.725 267 C CB -0.745 26.827 27.740 -0.280 0.000 2.028 267 C HN 0.500 nan 8.230 nan 0.000 0.477 268 E N 0.411 120.668 120.200 0.095 0.000 2.160 268 E HA -0.202 4.149 4.350 0.001 0.000 0.195 268 E C 2.091 178.749 176.600 0.097 0.000 0.991 268 E CA 1.105 57.568 56.400 0.106 0.000 0.810 268 E CB 0.065 29.802 29.700 0.061 0.000 0.742 268 E HN 0.560 nan 8.360 nan 0.000 0.466 269 E N -0.450 119.795 120.200 0.074 0.000 2.051 269 E HA -0.080 4.271 4.350 0.001 0.000 0.189 269 E C 2.215 178.859 176.600 0.072 0.000 0.979 269 E CA 1.137 57.572 56.400 0.058 0.000 0.803 269 E CB -0.504 29.218 29.700 0.037 0.000 0.761 269 E HN 0.196 nan 8.360 nan 0.000 0.451 270 T N 2.519 117.137 114.554 0.108 0.000 2.759 270 T HA -0.165 4.186 4.350 0.001 0.000 0.269 270 T C 1.973 176.725 174.700 0.087 0.000 1.042 270 T CA 1.121 63.291 62.100 0.118 0.000 1.140 270 T CB -0.310 68.685 68.868 0.211 0.000 0.864 270 T HN 0.042 nan 8.240 nan 0.000 0.455 271 L N 1.141 122.430 121.223 0.111 0.000 1.989 271 L HA -0.085 4.255 4.340 0.001 0.000 0.211 271 L C 2.269 179.153 176.870 0.024 0.000 1.071 271 L CA 1.837 56.708 54.840 0.052 0.000 0.749 271 L CB -0.401 41.726 42.059 0.114 0.000 0.890 271 L HN -0.087 nan 8.230 nan 0.000 0.431 272 K N -0.363 120.059 120.400 0.037 0.000 2.074 272 K HA -0.128 4.193 4.320 0.001 0.000 0.209 272 K C 2.141 178.738 176.600 -0.004 0.000 1.048 272 K CA 1.644 57.937 56.287 0.010 0.000 0.926 272 K CB -0.987 31.524 32.500 0.019 0.000 0.713 272 K HN 0.331 nan 8.250 nan 0.000 0.444 273 V N 1.994 121.912 119.914 0.007 0.000 2.231 273 V HA -0.268 3.852 4.120 0.001 0.000 0.248 273 V C 2.515 178.599 176.094 -0.016 0.000 1.054 273 V CA 1.751 64.051 62.300 -0.001 0.000 1.015 273 V CB -0.521 31.308 31.823 0.011 0.000 0.638 273 V HN 0.219 nan 8.190 nan 0.000 0.444 274 L N -0.446 120.766 121.223 -0.019 0.000 2.079 274 L HA -0.188 4.153 4.340 0.001 0.000 0.210 274 L C 2.422 179.257 176.870 -0.058 0.000 1.081 274 L CA 1.204 56.022 54.840 -0.038 0.000 0.752 274 L CB -0.719 41.313 42.059 -0.046 0.000 0.896 274 L HN 0.226 nan 8.230 nan 0.000 0.433 275 V N -0.407 119.471 119.914 -0.060 0.000 2.358 275 V HA -0.237 3.883 4.120 0.001 0.000 0.246 275 V C 2.538 178.581 176.094 -0.085 0.000 1.047 275 V CA 1.573 63.822 62.300 -0.085 0.000 1.035 275 V CB -0.507 31.264 31.823 -0.087 0.000 0.658 275 V HN 0.402 nan 8.190 nan 0.000 0.452 276 K N 0.311 120.674 120.400 -0.061 0.000 2.002 276 K HA -0.186 4.134 4.320 0.001 0.000 0.209 276 K C 2.132 178.697 176.600 -0.058 0.000 1.048 276 K CA 1.439 57.692 56.287 -0.056 0.000 0.930 276 K CB -0.686 31.792 32.500 -0.037 0.000 0.714 276 K HN 0.437 nan 8.250 nan 0.000 0.438 277 N N 1.525 120.196 118.700 -0.049 0.000 2.192 277 N HA -0.151 4.589 4.740 0.001 0.000 0.188 277 N C 1.681 177.154 175.510 -0.061 0.000 1.013 277 N CA 1.121 54.145 53.050 -0.044 0.000 0.863 277 N CB 0.102 38.569 38.487 -0.033 0.000 0.990 277 N HN -0.062 nan 8.380 nan 0.000 0.430 278 V N 1.287 121.150 119.914 -0.086 0.000 2.548 278 V HA -0.140 3.981 4.120 0.001 0.000 0.249 278 V C 2.355 178.360 176.094 -0.149 0.000 1.055 278 V CA 0.820 63.048 62.300 -0.120 0.000 1.065 278 V CB -0.242 31.489 31.823 -0.153 0.000 0.681 278 V HN 0.274 nan 8.190 nan 0.000 0.462 279 I N -0.328 120.162 120.570 -0.134 0.000 2.333 279 I HA -0.091 4.080 4.170 0.001 0.000 0.246 279 I C 2.376 178.440 176.117 -0.088 0.000 1.106 279 I CA 1.277 62.495 61.300 -0.137 0.000 1.411 279 I CB -0.930 37.002 38.000 -0.114 0.000 1.082 279 I HN 0.208 nan 8.210 nan 0.000 0.420 280 I N 1.112 121.644 120.570 -0.062 0.000 2.335 280 I HA -0.229 3.942 4.170 0.001 0.000 0.251 280 I C 1.886 177.990 176.117 -0.021 0.000 1.129 280 I CA 1.492 62.771 61.300 -0.035 0.000 1.402 280 I CB -0.964 37.019 38.000 -0.027 0.000 1.069 280 I HN 0.371 nan 8.210 nan 0.000 0.424 281 E N 0.082 120.265 120.200 -0.028 0.000 2.498 281 E HA 0.097 4.448 4.350 0.001 0.000 0.203 281 E C 0.049 176.666 176.600 0.027 0.000 1.013 281 E CA -0.000 56.400 56.400 -0.000 0.000 0.927 281 E CB 0.395 30.093 29.700 -0.003 0.000 1.012 281 E HN 0.392 nan 8.360 nan 0.000 0.482 282 N N 0.632 119.319 118.700 -0.022 0.000 2.687 282 N HA 0.030 4.771 4.740 0.001 0.000 0.275 282 N C 0.197 175.621 175.510 -0.143 0.000 1.789 282 N CA 0.024 53.064 53.050 -0.016 0.000 0.806 282 N CB 1.295 39.666 38.487 -0.194 0.000 1.256 282 N HN -0.122 nan 8.380 nan 0.000 0.500 283 S N 1.111 116.839 115.700 0.047 0.000 2.426 283 S HA -0.188 4.283 4.470 0.001 0.000 0.253 283 S C 1.753 176.368 174.600 0.024 0.000 1.104 283 S CA 2.040 60.265 58.200 0.042 0.000 1.158 283 S CB -0.251 63.013 63.200 0.107 0.000 1.043 283 S HN 0.741 nan 8.310 nan 0.000 0.443 284 W N 1.327 122.609 121.300 -0.029 0.000 2.480 284 W HA -0.048 4.613 4.660 0.000 0.000 0.257 284 W C 1.448 177.945 176.519 -0.037 0.000 1.235 284 W CA 0.370 57.697 57.345 -0.029 0.000 1.218 284 W CB -1.298 28.146 29.460 -0.027 0.000 1.131 284 W HN 0.356 nan 8.180 nan 0.000 0.606 285 L N 0.854 121.692 121.223 -0.641 0.000 2.109 285 L HA -0.020 4.320 4.340 0.001 0.000 0.207 285 L C 1.438 178.137 176.870 -0.285 0.000 1.086 285 L CA 0.502 54.979 54.840 -0.604 0.000 0.760 285 L CB -0.988 40.667 42.059 -0.672 0.000 0.910 285 L HN -0.217 nan 8.230 nan 0.000 0.437 286 R N 1.983 122.363 120.500 -0.200 0.000 3.790 286 R HA -0.255 4.085 4.340 0.001 0.000 0.108 286 R C -0.138 176.100 176.300 -0.103 0.000 0.589 286 R CA 0.899 56.927 56.100 -0.121 0.000 0.746 286 R CB -0.977 29.285 30.300 -0.063 0.000 1.151 286 R HN 0.371 nan 8.270 nan 0.000 0.227 287 D N 0.000 120.341 120.400 -0.098 0.000 6.856 287 D HA 0.000 4.640 4.640 0.001 0.000 0.175 287 D CA 0.000 53.949 54.000 -0.085 0.000 0.868 287 D CB 0.000 40.766 40.800 -0.057 0.000 0.688 287 D HN 0.000 nan 8.370 nan 0.000 0.683