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 2fli_1_C DATA FIRST_RESID 2 DATA SEQUENCE STLKIAPSIL AADYANFASE LARIEETDAE YVHIDIMDGQ FVPNISFGAD DATA SEQUENCE VVASMRKHSK LVFDCHLMVV DPERYVEAFA QAGADIMTIH TESTRHIHGA DATA SEQUENCE LQKIKAAGMK AGVVINPGTP ATALEPLLDL VDQVLIMTVN PGFGGQAFIP DATA SEQUENCE ECLEKVATVA KWRDEKGLSF DIEVDGGVDN KTIRACYEAG ANVFVAGSYL DATA SEQUENCE FKASDLVSQV QTLRTALNV 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.629 174.600 0.049 0.000 1.055 2 S CA 0.000 58.218 58.200 0.030 0.000 1.107 2 S CB 0.000 63.213 63.200 0.022 0.000 0.593 3 T N 5.546 120.120 114.554 0.034 0.000 2.867 3 T HA 0.274 4.624 4.350 -0.000 0.000 0.297 3 T C 0.221 174.938 174.700 0.029 0.000 0.989 3 T CA 0.157 62.276 62.100 0.031 0.000 1.159 3 T CB -0.112 68.770 68.868 0.024 0.000 0.928 3 T HN 0.520 nan 8.240 nan 0.000 0.538 4 L N 4.615 125.870 121.223 0.053 0.000 2.281 4 L HA 0.399 4.739 4.340 -0.000 0.000 0.285 4 L C 0.538 177.439 176.870 0.053 0.000 1.074 4 L CA -0.309 54.594 54.840 0.105 0.000 0.817 4 L CB 0.415 42.553 42.059 0.132 0.000 1.168 4 L HN 0.494 nan 8.230 nan 0.000 0.434 5 K N 4.305 124.701 120.400 -0.007 0.000 2.318 5 K HA 0.635 4.955 4.320 -0.000 0.000 0.249 5 K C -1.097 175.496 176.600 -0.012 0.000 0.942 5 K CA -0.846 55.378 56.287 -0.105 0.000 0.808 5 K CB 2.773 35.032 32.500 -0.402 0.000 1.189 5 K HN 0.299 nan 8.250 nan 0.000 0.428 6 I N 1.872 122.445 120.570 0.005 0.000 2.354 6 I HA 0.335 4.505 4.170 -0.000 0.000 0.292 6 I C -0.291 175.867 176.117 0.068 0.000 0.989 6 I CA -0.678 60.672 61.300 0.084 0.000 1.188 6 I CB 1.302 39.352 38.000 0.084 0.000 1.342 6 I HN 0.743 nan 8.210 nan 0.000 0.457 7 A N 8.719 131.610 122.820 0.118 0.000 2.664 7 A HA 0.674 4.994 4.320 -0.000 0.000 0.338 7 A C -2.561 175.173 177.584 0.251 0.000 1.280 7 A CA -1.385 50.782 52.037 0.216 0.000 0.809 7 A CB 0.132 19.292 19.000 0.266 0.000 1.114 7 A HN 0.382 nan 8.150 nan 0.000 0.479 8 P HA 0.016 nan 4.420 nan 0.000 0.264 8 P C 0.191 177.739 177.300 0.413 0.000 1.193 8 P CA 0.560 63.845 63.100 0.309 0.000 0.763 8 P CB 0.847 32.708 31.700 0.268 0.000 0.810 9 S N 3.371 119.336 115.700 0.442 0.000 2.416 9 S HA 0.163 4.633 4.470 -0.000 0.000 0.287 9 S C 1.242 176.051 174.600 0.348 0.000 1.139 9 S CA -0.518 57.930 58.200 0.413 0.000 1.058 9 S CB -0.543 62.874 63.200 0.363 0.000 0.967 9 S HN 0.302 nan 8.310 nan 0.000 0.495 10 I N 5.992 126.716 120.570 0.255 0.000 2.700 10 I HA -0.043 4.127 4.170 -0.000 0.000 0.261 10 I C 1.745 178.015 176.117 0.256 0.000 1.219 10 I CA 0.734 62.108 61.300 0.122 0.000 1.463 10 I CB -0.274 37.756 38.000 0.049 0.000 1.092 10 I HN 0.777 nan 8.210 nan 0.000 0.452 11 L N 0.693 122.144 121.223 0.380 0.000 2.187 11 L HA -0.110 4.230 4.340 -0.000 0.000 0.213 11 L C 2.195 179.284 176.870 0.364 0.000 1.100 11 L CA 2.065 57.210 54.840 0.507 0.000 0.765 11 L CB -0.673 41.596 42.059 0.350 0.000 0.904 11 L HN 0.266 nan 8.230 nan 0.000 0.437 12 A N -1.242 121.653 122.820 0.125 0.000 2.275 12 A HA 0.576 4.896 4.320 -0.000 0.000 0.212 12 A C 1.330 178.686 177.584 -0.380 0.000 1.201 12 A CA 0.409 52.437 52.037 -0.015 0.000 0.843 12 A CB -0.690 18.426 19.000 0.193 0.000 0.873 12 A HN 0.444 nan 8.150 nan 0.000 0.492 13 A N -0.066 122.381 122.820 -0.622 0.000 2.250 13 A HA 0.456 4.776 4.320 -0.000 0.000 0.283 13 A C -0.177 177.111 177.584 -0.494 0.000 1.206 13 A CA -0.141 51.420 52.037 -0.793 0.000 0.840 13 A CB 0.039 18.594 19.000 -0.741 0.000 1.220 13 A HN 0.199 nan 8.150 nan 0.000 0.505 14 D N -0.760 119.417 120.400 -0.372 0.000 2.393 14 D HA 0.247 4.887 4.640 -0.000 0.000 0.232 14 D C 0.180 176.199 176.300 -0.469 0.000 1.192 14 D CA -0.100 53.676 54.000 -0.373 0.000 0.882 14 D CB -0.174 40.498 40.800 -0.214 0.000 1.038 14 D HN 0.345 nan 8.370 nan 0.000 0.499 15 Y N 2.501 122.465 120.300 -0.560 0.000 2.384 15 Y HA -0.068 4.482 4.550 -0.000 0.000 0.289 15 Y C 2.326 177.663 175.900 -0.938 0.000 1.152 15 Y CA 0.772 58.228 58.100 -1.072 0.000 1.258 15 Y CB -0.978 37.206 38.460 -0.460 0.000 0.979 15 Y HN 0.547 nan 8.280 nan 0.000 0.549 16 A N -0.476 122.131 122.820 -0.354 0.000 2.167 16 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 16 A C 0.946 178.395 177.584 -0.226 0.000 1.151 16 A CA 0.721 52.621 52.037 -0.228 0.000 0.735 16 A CB -0.219 18.698 19.000 -0.137 0.000 0.802 16 A HN 0.329 nan 8.150 nan 0.000 0.467 17 N N -0.821 117.702 118.700 -0.294 0.000 2.664 17 N HA 0.210 4.950 4.740 -0.000 0.000 0.287 17 N C -0.488 174.947 175.510 -0.125 0.000 1.869 17 N CA -0.241 52.707 53.050 -0.170 0.000 0.832 17 N CB 0.513 38.938 38.487 -0.104 0.000 1.293 17 N HN 0.146 nan 8.380 nan 0.000 0.498 18 F N 1.782 121.690 119.950 -0.071 0.000 2.126 18 F HA -0.157 4.370 4.527 -0.000 0.000 0.299 18 F C 2.525 178.277 175.800 -0.079 0.000 1.096 18 F CA 1.253 59.203 58.000 -0.083 0.000 1.255 18 F CB -0.464 38.465 39.000 -0.118 0.000 0.997 18 F HN 0.318 nan 8.300 nan 0.000 0.479 19 A N -1.087 121.740 122.820 0.013 0.000 1.883 19 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 19 A C 2.452 180.035 177.584 -0.002 0.000 1.186 19 A CA 2.140 54.083 52.037 -0.156 0.000 0.624 19 A CB -1.337 17.316 19.000 -0.579 0.000 0.822 19 A HN 0.340 nan 8.150 nan 0.000 0.444 20 S N -0.796 114.902 115.700 -0.003 0.000 2.356 20 S HA -0.179 4.291 4.470 -0.000 0.000 0.223 20 S C 1.988 176.641 174.600 0.088 0.000 1.032 20 S CA 1.599 59.819 58.200 0.032 0.000 1.005 20 S CB -0.393 62.811 63.200 0.007 0.000 0.867 20 S HN 0.561 nan 8.310 nan 0.000 0.449 21 E N 1.008 121.275 120.200 0.111 0.000 2.110 21 E HA -0.080 4.270 4.350 -0.000 0.000 0.193 21 E C 2.157 178.901 176.600 0.241 0.000 0.988 21 E CA 0.847 57.364 56.400 0.196 0.000 0.804 21 E CB -0.481 29.316 29.700 0.161 0.000 0.745 21 E HN 0.529 nan 8.360 nan 0.000 0.458 22 L N 0.432 121.781 121.223 0.210 0.000 2.141 22 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 22 L C 2.513 179.496 176.870 0.188 0.000 1.094 22 L CA 0.963 55.936 54.840 0.221 0.000 0.763 22 L CB -0.452 41.748 42.059 0.236 0.000 0.908 22 L HN 0.059 nan 8.230 nan 0.000 0.437 23 A N 0.126 123.037 122.820 0.153 0.000 1.933 23 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 23 A C 2.374 180.023 177.584 0.108 0.000 1.175 23 A CA 1.339 53.448 52.037 0.120 0.000 0.628 23 A CB -0.402 18.655 19.000 0.095 0.000 0.814 23 A HN 0.315 nan 8.150 nan 0.000 0.444 24 R N -0.557 120.014 120.500 0.118 0.000 2.081 24 R HA -0.018 4.321 4.340 -0.000 0.000 0.235 24 R C 1.960 178.310 176.300 0.083 0.000 1.131 24 R CA 1.515 57.670 56.100 0.093 0.000 0.960 24 R CB -0.462 29.903 30.300 0.110 0.000 0.856 24 R HN 0.567 nan 8.270 nan 0.000 0.436 25 I N 1.062 121.714 120.570 0.136 0.000 2.226 25 I HA -0.246 3.924 4.170 -0.000 0.000 0.245 25 I C 1.989 178.170 176.117 0.107 0.000 1.100 25 I CA 1.342 62.718 61.300 0.126 0.000 1.374 25 I CB -0.303 37.823 38.000 0.210 0.000 1.057 25 I HN 0.207 nan 8.210 nan 0.000 0.413 26 E N 0.712 120.983 120.200 0.117 0.000 2.265 26 E HA -0.224 4.126 4.350 -0.000 0.000 0.196 26 E C 1.804 178.445 176.600 0.070 0.000 0.996 26 E CA 0.920 57.380 56.400 0.100 0.000 0.832 26 E CB -0.115 29.646 29.700 0.102 0.000 0.756 26 E HN 0.606 nan 8.360 nan 0.000 0.491 27 E N 0.670 120.904 120.200 0.057 0.000 2.285 27 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 27 E C 1.328 177.945 176.600 0.027 0.000 0.997 27 E CA 0.771 57.193 56.400 0.037 0.000 0.845 27 E CB 0.101 29.818 29.700 0.028 0.000 0.782 27 E HN 0.212 nan 8.360 nan 0.000 0.491 28 T N 0.055 114.626 114.554 0.028 0.000 2.771 28 T HA 0.037 4.387 4.350 -0.000 0.000 0.290 28 T C 0.596 175.316 174.700 0.032 0.000 1.005 28 T CA -0.399 61.711 62.100 0.017 0.000 0.944 28 T CB 1.011 69.881 68.868 0.003 0.000 1.147 28 T HN -0.087 nan 8.240 nan 0.000 0.534 29 D N -0.670 119.746 120.400 0.027 0.000 2.427 29 D HA 0.318 4.958 4.640 -0.000 0.000 0.224 29 D C 0.588 176.917 176.300 0.050 0.000 1.157 29 D CA -0.547 53.474 54.000 0.035 0.000 0.828 29 D CB -0.780 40.033 40.800 0.021 0.000 0.974 29 D HN 0.770 nan 8.370 nan 0.000 0.498 30 A N 0.418 123.277 122.820 0.064 0.000 2.462 30 A HA 0.304 4.624 4.320 -0.000 0.000 0.243 30 A C 0.754 178.414 177.584 0.127 0.000 1.076 30 A CA -0.286 51.805 52.037 0.090 0.000 0.773 30 A CB 0.495 19.561 19.000 0.110 0.000 1.010 30 A HN 0.114 nan 8.150 nan 0.000 0.493 31 E N 0.107 120.392 120.200 0.142 0.000 2.340 31 E HA 0.140 4.490 4.350 -0.000 0.000 0.198 31 E C -0.699 176.188 176.600 0.478 0.000 0.961 31 E CA 0.673 57.213 56.400 0.233 0.000 0.905 31 E CB 0.210 30.008 29.700 0.163 0.000 0.884 31 E HN 0.660 nan 8.360 nan 0.000 0.491 32 Y N -0.627 119.756 120.300 0.139 0.000 2.598 32 Y HA 0.571 5.121 4.550 -0.000 0.000 0.340 32 Y C -0.265 175.749 175.900 0.189 0.000 1.038 32 Y CA -2.328 55.873 58.100 0.169 0.000 1.100 32 Y CB 1.327 39.883 38.460 0.161 0.000 1.281 32 Y HN -0.387 nan 8.280 nan 0.000 0.488 33 V N 1.773 121.897 119.914 0.350 0.000 2.407 33 V HA 0.199 4.319 4.120 -0.000 0.000 0.291 33 V C -0.950 175.240 176.094 0.160 0.000 1.018 33 V CA -0.833 61.600 62.300 0.223 0.000 0.842 33 V CB 1.059 32.935 31.823 0.088 0.000 0.996 33 V HN 0.738 nan 8.190 nan 0.000 0.426 34 H N 5.373 124.535 119.070 0.153 0.000 2.668 34 H HA 0.583 5.139 4.556 -0.000 0.000 0.303 34 H C -0.518 174.863 175.328 0.088 0.000 1.074 34 H CA -0.117 56.014 56.048 0.139 0.000 1.406 34 H CB 0.766 30.644 29.762 0.194 0.000 1.442 34 H HN 0.578 nan 8.280 nan 0.000 0.482 35 I N 5.307 125.690 120.570 -0.312 0.000 2.390 35 I HA 0.127 4.297 4.170 -0.000 0.000 0.283 35 I C -0.547 175.496 176.117 -0.123 0.000 1.016 35 I CA -0.690 60.531 61.300 -0.133 0.000 1.151 35 I CB 1.247 39.123 38.000 -0.205 0.000 1.293 35 I HN 0.555 nan 8.210 nan 0.000 0.458 36 D N 7.587 128.000 120.400 0.021 0.000 2.352 36 D HA 0.244 4.884 4.640 -0.000 0.000 0.245 36 D C -0.034 176.100 176.300 -0.278 0.000 1.224 36 D CA -0.065 53.873 54.000 -0.104 0.000 0.879 36 D CB 1.610 42.403 40.800 -0.011 0.000 1.057 36 D HN 0.214 nan 8.370 nan 0.000 0.491 37 I N 3.432 123.843 120.570 -0.265 0.000 2.304 37 I HA 0.258 4.428 4.170 -0.000 0.000 0.291 37 I C 0.471 176.430 176.117 -0.263 0.000 1.018 37 I CA -0.193 60.950 61.300 -0.262 0.000 1.260 37 I CB 0.447 38.348 38.000 -0.165 0.000 1.390 37 I HN 0.160 nan 8.210 nan 0.000 0.475 38 M N 5.827 125.262 119.600 -0.275 0.000 2.321 38 M HA 0.269 4.749 4.480 -0.000 0.000 0.315 38 M C 0.048 176.283 176.300 -0.109 0.000 1.052 38 M CA -0.613 54.591 55.300 -0.161 0.000 0.936 38 M CB 2.431 34.938 32.600 -0.155 0.000 1.639 38 M HN 0.462 nan 8.290 nan 0.000 0.433 39 D N 0.461 120.845 120.400 -0.027 0.000 2.440 39 D HA 0.193 4.833 4.640 -0.000 0.000 0.216 39 D C 1.084 177.400 176.300 0.026 0.000 1.150 39 D CA 0.330 54.335 54.000 0.007 0.000 0.832 39 D CB 0.267 41.105 40.800 0.063 0.000 0.992 39 D HN 0.939 nan 8.370 nan 0.000 0.502 40 G N 0.311 109.122 108.800 0.018 0.000 2.189 40 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.267 40 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.267 40 G C 1.022 175.941 174.900 0.030 0.000 0.975 40 G CA 0.774 45.886 45.100 0.020 0.000 0.644 40 G HN 0.383 nan 8.290 nan 0.000 0.537 41 Q N -1.461 118.373 119.800 0.058 0.000 2.606 41 Q HA 0.335 4.675 4.340 -0.000 0.000 0.215 41 Q C 2.089 178.128 176.000 0.064 0.000 0.908 41 Q CA 0.708 56.548 55.803 0.061 0.000 0.908 41 Q CB -0.526 28.264 28.738 0.088 0.000 1.120 41 Q HN 0.527 nan 8.270 nan 0.000 0.628 42 F N 2.270 122.198 119.950 -0.038 0.000 2.171 42 F HA -0.106 4.421 4.527 -0.000 0.000 0.300 42 F C 1.003 176.751 175.800 -0.086 0.000 1.090 42 F CA 0.611 58.567 58.000 -0.074 0.000 1.293 42 F CB 0.423 39.359 39.000 -0.107 0.000 1.013 42 F HN -0.093 nan 8.300 nan 0.000 0.486 43 V N -4.827 115.087 119.914 -0.002 0.000 3.040 43 V HA 0.428 4.548 4.120 -0.000 0.000 0.312 43 V C -2.114 173.976 176.094 -0.008 0.000 1.115 43 V CA -1.883 60.386 62.300 -0.052 0.000 0.998 43 V CB 1.089 32.917 31.823 0.010 0.000 1.042 43 V HN -0.256 nan 8.190 nan 0.000 0.433 44 P HA -0.053 nan 4.420 nan 0.000 0.216 44 P C 0.095 177.404 177.300 0.015 0.000 1.150 44 P CA 1.339 64.446 63.100 0.012 0.000 0.837 44 P CB 0.072 31.788 31.700 0.026 0.000 0.786 45 N N -0.648 118.066 118.700 0.024 0.000 2.482 45 N HA 0.334 5.074 4.740 -0.000 0.000 0.279 45 N C -0.114 175.383 175.510 -0.021 0.000 1.182 45 N CA -0.520 52.535 53.050 0.008 0.000 0.969 45 N CB 0.768 39.270 38.487 0.024 0.000 1.201 45 N HN -0.093 nan 8.380 nan 0.000 0.523 46 I N 0.576 121.123 120.570 -0.037 0.000 2.378 46 I HA 0.166 4.335 4.170 -0.000 0.000 0.291 46 I C 1.109 177.143 176.117 -0.139 0.000 0.992 46 I CA -0.253 61.002 61.300 -0.075 0.000 1.154 46 I CB 1.534 39.511 38.000 -0.038 0.000 1.315 46 I HN 0.602 nan 8.210 nan 0.000 0.448 47 S N 6.361 121.882 115.700 -0.299 0.000 2.650 47 S HA 0.465 4.935 4.470 -0.000 0.000 0.182 47 S C -0.040 174.248 174.600 -0.520 0.000 0.832 47 S CA 0.095 57.939 58.200 -0.592 0.000 0.860 47 S CB 0.164 62.707 63.200 -1.095 0.000 0.818 47 S HN 0.482 nan 8.310 nan 0.000 0.600 48 F N -0.689 119.186 119.950 -0.126 0.000 2.693 48 F HA 0.875 5.402 4.527 -0.000 0.000 0.309 48 F C 0.115 175.848 175.800 -0.111 0.000 1.129 48 F CA -1.079 56.845 58.000 -0.126 0.000 0.948 48 F CB 0.799 39.698 39.000 -0.168 0.000 1.315 48 F HN 0.528 nan 8.300 nan 0.000 0.447 49 G N -0.205 108.649 108.800 0.091 0.000 2.795 49 G HA2 0.557 4.517 3.960 -0.000 0.000 0.267 49 G HA3 0.557 4.517 3.960 -0.000 0.000 0.267 49 G C 0.535 175.359 174.900 -0.126 0.000 1.362 49 G CA -0.563 44.515 45.100 -0.036 0.000 1.048 49 G HN 1.075 nan 8.290 nan 0.000 0.547 50 A N -0.596 121.966 122.820 -0.431 0.000 1.940 50 A HA -0.052 4.268 4.320 -0.000 0.000 0.219 50 A C 1.876 179.243 177.584 -0.361 0.000 1.176 50 A CA 2.236 53.813 52.037 -0.766 0.000 0.631 50 A CB -0.457 17.916 19.000 -1.045 0.000 0.814 50 A HN 0.495 nan 8.150 nan 0.000 0.446 51 D N -0.458 119.811 120.400 -0.219 0.000 2.219 51 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 51 D C 1.996 178.238 176.300 -0.097 0.000 0.970 51 D CA 1.156 55.080 54.000 -0.127 0.000 0.851 51 D CB -0.122 40.631 40.800 -0.078 0.000 0.943 51 D HN 0.254 nan 8.370 nan 0.000 0.488 52 V N 0.604 120.456 119.914 -0.103 0.000 2.453 52 V HA -0.160 3.960 4.120 -0.000 0.000 0.247 52 V C 2.626 178.604 176.094 -0.194 0.000 1.048 52 V CA 0.784 63.000 62.300 -0.139 0.000 1.049 52 V CB -0.168 31.558 31.823 -0.162 0.000 0.672 52 V HN 0.040 nan 8.190 nan 0.000 0.457 53 V N 0.477 120.302 119.914 -0.149 0.000 2.343 53 V HA -0.248 3.872 4.120 -0.000 0.000 0.247 53 V C 2.718 178.833 176.094 0.036 0.000 1.051 53 V CA 1.944 64.204 62.300 -0.066 0.000 1.036 53 V CB -1.095 30.746 31.823 0.029 0.000 0.654 53 V HN 0.557 nan 8.190 nan 0.000 0.451 54 A N -0.773 122.024 122.820 -0.037 0.000 1.940 54 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 54 A C 2.545 180.134 177.584 0.008 0.000 1.176 54 A CA 2.279 54.304 52.037 -0.020 0.000 0.631 54 A CB -0.700 18.263 19.000 -0.062 0.000 0.814 54 A HN 0.484 nan 8.150 nan 0.000 0.446 55 S N -1.120 114.583 115.700 0.005 0.000 2.406 55 S HA -0.058 4.412 4.470 -0.000 0.000 0.228 55 S C 2.008 176.691 174.600 0.139 0.000 1.020 55 S CA 1.401 59.633 58.200 0.054 0.000 0.965 55 S CB -0.413 62.814 63.200 0.044 0.000 0.798 55 S HN 0.553 nan 8.310 nan 0.000 0.488 56 M N 0.331 119.994 119.600 0.105 0.000 2.254 56 M HA 0.037 4.517 4.480 -0.000 0.000 0.265 56 M C 2.226 178.723 176.300 0.329 0.000 1.066 56 M CA 0.954 56.379 55.300 0.209 0.000 1.123 56 M CB -0.251 32.364 32.600 0.027 0.000 1.388 56 M HN 0.143 nan 8.290 nan 0.000 0.425 57 R N 1.583 122.218 120.500 0.225 0.000 2.119 57 R HA -0.174 4.166 4.340 -0.000 0.000 0.246 57 R C 1.548 177.746 176.300 -0.169 0.000 1.146 57 R CA 1.835 57.879 56.100 -0.095 0.000 0.962 57 R CB -0.256 29.969 30.300 -0.124 0.000 0.863 57 R HN 0.147 nan 8.270 nan 0.000 0.442 58 K N -0.672 119.626 120.400 -0.170 0.000 2.365 58 K HA -0.013 4.307 4.320 -0.000 0.000 0.199 58 K C 0.896 177.253 176.600 -0.405 0.000 1.045 58 K CA 1.023 57.120 56.287 -0.317 0.000 0.962 58 K CB 0.009 32.262 32.500 -0.411 0.000 0.759 58 K HN 0.387 nan 8.250 nan 0.000 0.469 59 H N -1.001 118.091 119.070 0.036 0.000 2.505 59 H HA 0.314 4.870 4.556 -0.000 0.000 0.289 59 H C -0.339 175.043 175.328 0.090 0.000 1.052 59 H CA -0.011 56.077 56.048 0.066 0.000 1.156 59 H CB 0.508 30.325 29.762 0.092 0.000 1.507 59 H HN -0.038 nan 8.280 nan 0.000 0.548 60 S N 0.219 115.979 115.700 0.100 0.000 2.535 60 S HA 0.282 4.752 4.470 -0.000 0.000 0.272 60 S C 0.084 174.661 174.600 -0.038 0.000 1.149 60 S CA -0.744 57.521 58.200 0.108 0.000 0.888 60 S CB 1.545 64.933 63.200 0.314 0.000 1.110 60 S HN 0.257 nan 8.310 nan 0.000 0.463 61 K N 2.546 122.951 120.400 0.009 0.000 2.358 61 K HA 0.360 4.680 4.320 -0.000 0.000 0.200 61 K C 0.175 176.771 176.600 -0.006 0.000 1.030 61 K CA 0.011 56.280 56.287 -0.030 0.000 1.097 61 K CB 0.111 32.613 32.500 0.004 0.000 0.862 61 K HN 0.462 nan 8.250 nan 0.000 0.534 62 L N 1.181 122.445 121.223 0.069 0.000 2.479 62 L HA 0.155 4.495 4.340 -0.000 0.000 0.248 62 L C 0.466 177.407 176.870 0.119 0.000 1.205 62 L CA -0.899 54.026 54.840 0.142 0.000 0.817 62 L CB 0.490 42.697 42.059 0.247 0.000 1.162 62 L HN -0.219 nan 8.230 nan 0.000 0.486 63 V N 1.139 121.127 119.914 0.124 0.000 2.479 63 V HA -0.011 4.109 4.120 -0.000 0.000 0.281 63 V C -0.068 176.109 176.094 0.138 0.000 1.031 63 V CA 0.026 62.302 62.300 -0.041 0.000 1.038 63 V CB -0.034 31.516 31.823 -0.454 0.000 0.981 63 V HN 0.262 nan 8.190 nan 0.000 0.478 64 F N 3.669 123.534 119.950 -0.141 0.000 2.405 64 F HA 0.262 4.789 4.527 -0.000 0.000 0.358 64 F C 0.583 176.298 175.800 -0.142 0.000 1.151 64 F CA -1.450 56.496 58.000 -0.089 0.000 1.161 64 F CB 0.521 39.496 39.000 -0.041 0.000 1.245 64 F HN 0.539 nan 8.300 nan 0.000 0.545 65 D N 3.596 123.972 120.400 -0.040 0.000 2.494 65 D HA 0.162 4.802 4.640 -0.000 0.000 0.217 65 D C -0.725 175.463 176.300 -0.187 0.000 1.153 65 D CA -0.098 53.853 54.000 -0.083 0.000 0.954 65 D CB 0.002 40.866 40.800 0.107 0.000 1.034 65 D HN 0.283 nan 8.370 nan 0.000 0.518 66 C N 3.979 123.185 119.300 -0.156 0.000 2.415 66 C HA 0.271 4.731 4.460 -0.000 0.000 0.369 66 C C 0.328 175.191 174.990 -0.211 0.000 1.279 66 C CA -0.690 58.195 59.018 -0.222 0.000 1.886 66 C CB -0.561 27.052 27.740 -0.213 0.000 2.468 66 C HN 0.589 nan 8.230 nan 0.000 0.553 67 H N 3.294 122.148 119.070 -0.361 0.000 2.638 67 H HA 0.450 5.006 4.556 -0.000 0.000 0.303 67 H C -1.145 174.063 175.328 -0.200 0.000 1.034 67 H CA -0.989 54.925 56.048 -0.223 0.000 1.225 67 H CB 0.478 30.184 29.762 -0.093 0.000 1.394 67 H HN 0.527 nan 8.280 nan 0.000 0.477 68 L N 6.496 127.694 121.223 -0.042 0.000 2.282 68 L HA 0.185 4.525 4.340 -0.000 0.000 0.287 68 L C 0.228 176.999 176.870 -0.165 0.000 1.075 68 L CA 0.327 55.055 54.840 -0.187 0.000 0.839 68 L CB 0.621 42.536 42.059 -0.240 0.000 1.219 68 L HN 0.744 nan 8.230 nan 0.000 0.434 69 M N 5.040 124.475 119.600 -0.275 0.000 3.512 69 M HA 0.317 4.797 4.480 -0.000 0.000 0.231 69 M C -0.553 175.649 176.300 -0.164 0.000 1.345 69 M CA -0.279 54.843 55.300 -0.296 0.000 1.504 69 M CB 0.134 32.665 32.600 -0.115 0.000 1.074 69 M HN 0.398 nan 8.290 nan 0.000 0.615 70 V N -0.822 118.934 119.914 -0.263 0.000 3.078 70 V HA 0.790 4.910 4.120 -0.000 0.000 0.311 70 V C -0.232 175.842 176.094 -0.034 0.000 1.138 70 V CA -1.165 61.120 62.300 -0.025 0.000 1.007 70 V CB 1.801 33.661 31.823 0.061 0.000 1.045 70 V HN 0.224 nan 8.190 nan 0.000 0.432 71 V N 0.176 120.161 119.914 0.117 0.000 2.649 71 V HA 0.517 4.637 4.120 -0.000 0.000 0.292 71 V C 0.190 176.329 176.094 0.075 0.000 1.055 71 V CA 0.011 62.381 62.300 0.117 0.000 1.023 71 V CB 0.556 32.465 31.823 0.143 0.000 0.992 71 V HN 1.118 nan 8.190 nan 0.000 0.480 72 D N 2.904 123.332 120.400 0.047 0.000 2.737 72 D HA -0.127 4.513 4.640 -0.000 0.000 0.238 72 D C -1.423 174.881 176.300 0.008 0.000 1.157 72 D CA 0.941 54.954 54.000 0.022 0.000 0.694 72 D CB -0.681 40.122 40.800 0.005 0.000 1.021 72 D HN 0.737 nan 8.370 nan 0.000 0.420 73 P HA -0.216 nan 4.420 nan 0.000 0.219 73 P C 1.495 178.826 177.300 0.051 0.000 1.146 73 P CA 1.244 64.388 63.100 0.073 0.000 0.808 73 P CB 0.244 31.949 31.700 0.007 0.000 0.779 74 E N 1.987 122.192 120.200 0.008 0.000 2.171 74 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 74 E C 1.917 178.499 176.600 -0.030 0.000 0.997 74 E CA 1.113 57.514 56.400 0.001 0.000 0.810 74 E CB -1.148 28.552 29.700 0.000 0.000 0.738 74 E HN 0.463 nan 8.360 nan 0.000 0.467 75 R N 0.163 120.585 120.500 -0.129 0.000 2.285 75 R HA -0.074 4.266 4.340 -0.000 0.000 0.213 75 R C 0.929 177.075 176.300 -0.257 0.000 1.068 75 R CA 1.013 56.968 56.100 -0.242 0.000 1.004 75 R CB -0.536 29.525 30.300 -0.397 0.000 0.873 75 R HN 0.283 nan 8.270 nan 0.000 0.467 76 Y N 0.025 120.389 120.300 0.108 0.000 2.467 76 Y HA 0.150 4.700 4.550 -0.000 0.000 0.250 76 Y C 2.078 178.136 175.900 0.264 0.000 1.155 76 Y CA -0.589 57.636 58.100 0.209 0.000 1.249 76 Y CB 0.812 39.489 38.460 0.362 0.000 1.146 76 Y HN -0.193 nan 8.280 nan 0.000 0.524 77 V N 0.224 120.288 119.914 0.251 0.000 2.252 77 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 77 V C 2.147 178.351 176.094 0.183 0.000 1.056 77 V CA 1.996 64.409 62.300 0.189 0.000 1.022 77 V CB -0.250 31.626 31.823 0.089 0.000 0.641 77 V HN 0.387 nan 8.190 nan 0.000 0.445 78 E N 0.059 120.335 120.200 0.126 0.000 2.110 78 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 78 E C 2.352 179.001 176.600 0.083 0.000 0.988 78 E CA 1.480 57.931 56.400 0.085 0.000 0.804 78 E CB -0.579 29.151 29.700 0.049 0.000 0.745 78 E HN 0.581 nan 8.360 nan 0.000 0.458 79 A N 0.381 123.263 122.820 0.103 0.000 1.902 79 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 79 A C 2.054 179.564 177.584 -0.122 0.000 1.181 79 A CA 1.233 53.264 52.037 -0.011 0.000 0.623 79 A CB -0.814 18.184 19.000 -0.004 0.000 0.818 79 A HN 0.179 nan 8.150 nan 0.000 0.443 80 F N -0.089 119.896 119.950 0.059 0.000 2.259 80 F HA 0.038 4.565 4.527 -0.000 0.000 0.298 80 F C 2.714 178.531 175.800 0.029 0.000 1.088 80 F CA 0.769 58.790 58.000 0.036 0.000 1.358 80 F CB -0.298 38.721 39.000 0.033 0.000 1.040 80 F HN 0.259 nan 8.300 nan 0.000 0.505 81 A N -0.393 122.530 122.820 0.172 0.000 1.877 81 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 81 A C 2.156 179.766 177.584 0.044 0.000 1.186 81 A CA 1.362 53.456 52.037 0.095 0.000 0.620 81 A CB -0.546 18.496 19.000 0.070 0.000 0.822 81 A HN 0.257 nan 8.150 nan 0.000 0.443 82 Q N -0.638 119.174 119.800 0.020 0.000 2.297 82 Q HA 0.030 4.370 4.340 -0.000 0.000 0.204 82 Q C 2.160 178.143 176.000 -0.029 0.000 0.962 82 Q CA 1.268 57.065 55.803 -0.011 0.000 0.879 82 Q CB -0.600 28.126 28.738 -0.019 0.000 0.947 82 Q HN 0.669 nan 8.270 nan 0.000 0.462 83 A N -0.249 122.547 122.820 -0.041 0.000 2.119 83 A HA 0.264 4.584 4.320 -0.000 0.000 0.216 83 A C 1.481 179.072 177.584 0.010 0.000 1.152 83 A CA 1.236 53.243 52.037 -0.049 0.000 0.708 83 A CB -0.116 18.801 19.000 -0.138 0.000 0.805 83 A HN 0.416 nan 8.150 nan 0.000 0.460 84 G N -2.284 106.531 108.800 0.025 0.000 2.138 84 G HA2 0.186 4.146 3.960 -0.000 0.000 0.193 84 G HA3 0.186 4.146 3.960 -0.000 0.000 0.193 84 G C 0.322 175.255 174.900 0.056 0.000 0.998 84 G CA 0.114 45.209 45.100 -0.009 0.000 0.668 84 G HN 1.487 nan 8.290 nan 0.000 0.516 85 A N 0.029 122.957 122.820 0.179 0.000 2.498 85 A HA 0.537 4.857 4.320 -0.000 0.000 0.239 85 A C 1.135 178.781 177.584 0.103 0.000 1.068 85 A CA 0.928 53.105 52.037 0.233 0.000 0.766 85 A CB 0.330 19.497 19.000 0.279 0.000 1.003 85 A HN 0.230 nan 8.150 nan 0.000 0.497 86 D N 0.856 121.300 120.400 0.074 0.000 2.324 86 D HA 0.168 4.808 4.640 -0.000 0.000 0.212 86 D C 0.179 176.460 176.300 -0.031 0.000 0.984 86 D CA 1.152 55.146 54.000 -0.010 0.000 0.885 86 D CB 0.284 41.047 40.800 -0.061 0.000 0.996 86 D HN 0.565 nan 8.370 nan 0.000 0.505 87 I N 0.797 121.342 120.570 -0.042 0.000 2.582 87 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 87 I C -0.701 175.380 176.117 -0.060 0.000 1.066 87 I CA -0.589 60.676 61.300 -0.057 0.000 1.053 87 I CB 2.798 40.748 38.000 -0.083 0.000 1.241 87 I HN -0.282 nan 8.210 nan 0.000 0.421 88 M N 4.888 124.445 119.600 -0.070 0.000 2.134 88 M HA 0.419 4.899 4.480 -0.000 0.000 0.310 88 M C -1.209 175.020 176.300 -0.118 0.000 0.966 88 M CA -0.125 55.103 55.300 -0.121 0.000 0.922 88 M CB 1.547 34.085 32.600 -0.103 0.000 1.537 88 M HN 0.539 nan 8.290 nan 0.000 0.424 89 T N 6.305 120.780 114.554 -0.132 0.000 2.770 89 T HA 0.645 4.995 4.350 -0.000 0.000 0.283 89 T C -0.430 174.190 174.700 -0.134 0.000 0.988 89 T CA -0.532 61.484 62.100 -0.139 0.000 0.957 89 T CB 0.511 69.283 68.868 -0.161 0.000 0.930 89 T HN 0.660 nan 8.240 nan 0.000 0.443 90 I N -0.337 120.141 120.570 -0.153 0.000 2.740 90 I HA 0.576 4.746 4.170 -0.000 0.000 0.303 90 I C -0.280 175.725 176.117 -0.187 0.000 1.044 90 I CA -1.221 60.000 61.300 -0.132 0.000 1.064 90 I CB 1.688 39.632 38.000 -0.093 0.000 1.249 90 I HN 0.469 nan 8.210 nan 0.000 0.433 91 H N 2.987 121.962 119.070 -0.158 0.000 2.610 91 H HA 0.102 4.658 4.556 -0.000 0.000 0.336 91 H C 0.867 176.166 175.328 -0.047 0.000 1.087 91 H CA 0.591 56.572 56.048 -0.112 0.000 1.405 91 H CB 1.945 31.547 29.762 -0.267 0.000 1.460 91 H HN 0.868 nan 8.280 nan 0.000 0.538 92 T N 0.365 114.979 114.554 0.101 0.000 2.915 92 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 92 T C 1.177 175.953 174.700 0.127 0.000 1.071 92 T CA 1.059 63.206 62.100 0.078 0.000 1.132 92 T CB 0.041 68.945 68.868 0.059 0.000 0.878 92 T HN 0.465 nan 8.240 nan 0.000 0.479 93 E N 1.944 122.284 120.200 0.234 0.000 2.435 93 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 93 E C 2.217 179.008 176.600 0.318 0.000 1.029 93 E CA 0.754 57.313 56.400 0.266 0.000 0.865 93 E CB -0.088 29.812 29.700 0.333 0.000 0.833 93 E HN 0.783 nan 8.360 nan 0.000 0.510 94 S N -1.172 114.669 115.700 0.233 0.000 2.548 94 S HA 0.100 4.570 4.470 -0.000 0.000 0.215 94 S C 0.792 175.439 174.600 0.080 0.000 0.976 94 S CA 0.085 58.365 58.200 0.133 0.000 0.908 94 S CB 0.385 63.456 63.200 -0.214 0.000 0.781 94 S HN 0.092 nan 8.310 nan 0.000 0.519 95 T N 0.083 114.675 114.554 0.063 0.000 2.889 95 T HA 0.437 4.787 4.350 -0.000 0.000 0.315 95 T C -0.102 174.592 174.700 -0.011 0.000 1.291 95 T CA -0.801 61.322 62.100 0.039 0.000 1.028 95 T CB 1.510 70.408 68.868 0.050 0.000 1.235 95 T HN 0.110 nan 8.240 nan 0.000 0.491 96 R N 0.790 121.237 120.500 -0.089 0.000 2.275 96 R HA 0.113 4.453 4.340 -0.000 0.000 0.199 96 R C 0.229 176.241 176.300 -0.480 0.000 0.989 96 R CA 0.435 56.363 56.100 -0.288 0.000 1.016 96 R CB 0.060 30.118 30.300 -0.403 0.000 0.918 96 R HN 0.532 nan 8.270 nan 0.000 0.473 97 H N 0.007 119.094 119.070 0.028 0.000 2.429 97 H HA 0.078 4.634 4.556 -0.000 0.000 0.237 97 H C 0.860 176.212 175.328 0.039 0.000 1.378 97 H CA -0.458 55.610 56.048 0.034 0.000 1.170 97 H CB 0.596 30.373 29.762 0.026 0.000 1.671 97 H HN 0.036 nan 8.280 nan 0.000 0.541 98 I N 0.771 121.395 120.570 0.090 0.000 2.208 98 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 98 I C 2.570 178.725 176.117 0.063 0.000 1.097 98 I CA 1.666 63.000 61.300 0.057 0.000 1.363 98 I CB -0.314 37.701 38.000 0.025 0.000 1.051 98 I HN 0.494 nan 8.210 nan 0.000 0.413 99 H N 0.425 119.507 119.070 0.021 0.000 2.290 99 H HA -0.133 4.423 4.556 -0.000 0.000 0.298 99 H C 2.127 177.463 175.328 0.014 0.000 1.087 99 H CA 2.014 58.068 56.048 0.009 0.000 1.291 99 H CB -0.614 29.154 29.762 0.010 0.000 1.369 99 H HN 0.445 nan 8.280 nan 0.000 0.492 100 G N -0.004 108.935 108.800 0.231 0.000 2.422 100 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.218 100 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.218 100 G C 1.989 176.918 174.900 0.048 0.000 1.146 100 G CA 1.195 46.377 45.100 0.137 0.000 0.769 100 G HN 0.586 nan 8.290 nan 0.000 0.547 101 A N 0.595 123.443 122.820 0.047 0.000 1.902 101 A HA 0.065 4.385 4.320 -0.000 0.000 0.217 101 A C 2.429 179.997 177.584 -0.026 0.000 1.181 101 A CA 1.314 53.359 52.037 0.014 0.000 0.623 101 A CB -0.388 18.624 19.000 0.021 0.000 0.818 101 A HN 0.364 nan 8.150 nan 0.000 0.443 102 L N -0.990 120.194 121.223 -0.065 0.000 2.093 102 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 102 L C 2.876 179.686 176.870 -0.100 0.000 1.085 102 L CA 1.376 56.152 54.840 -0.107 0.000 0.755 102 L CB -0.576 41.379 42.059 -0.173 0.000 0.904 102 L HN 0.477 nan 8.230 nan 0.000 0.435 103 Q N 0.004 119.741 119.800 -0.104 0.000 2.124 103 Q HA -0.272 4.068 4.340 -0.000 0.000 0.202 103 Q C 2.205 178.188 176.000 -0.027 0.000 0.977 103 Q CA 1.548 57.314 55.803 -0.062 0.000 0.850 103 Q CB -0.113 28.619 28.738 -0.010 0.000 0.901 103 Q HN 0.375 nan 8.270 nan 0.000 0.429 104 K N 0.865 121.255 120.400 -0.016 0.000 2.097 104 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 104 K C 1.915 178.514 176.600 -0.003 0.000 1.049 104 K CA 0.886 57.170 56.287 -0.005 0.000 0.933 104 K CB 0.007 32.508 32.500 0.001 0.000 0.717 104 K HN 0.152 nan 8.250 nan 0.000 0.442 105 I N 1.039 121.601 120.570 -0.013 0.000 2.252 105 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 105 I C 2.142 178.253 176.117 -0.010 0.000 1.102 105 I CA 1.014 62.308 61.300 -0.010 0.000 1.385 105 I CB -0.152 37.830 38.000 -0.030 0.000 1.064 105 I HN 0.080 nan 8.210 nan 0.000 0.414 106 K N 1.041 121.428 120.400 -0.021 0.000 2.097 106 K HA -0.043 4.277 4.320 -0.000 0.000 0.205 106 K C 2.173 178.769 176.600 -0.006 0.000 1.050 106 K CA 1.453 57.730 56.287 -0.016 0.000 0.938 106 K CB -0.491 31.994 32.500 -0.025 0.000 0.718 106 K HN 0.292 nan 8.250 nan 0.000 0.442 107 A N 1.280 124.097 122.820 -0.004 0.000 2.070 107 A HA -0.025 4.294 4.320 -0.000 0.000 0.220 107 A C 2.102 179.689 177.584 0.005 0.000 1.159 107 A CA 1.653 53.690 52.037 0.001 0.000 0.656 107 A CB -0.335 18.666 19.000 0.002 0.000 0.800 107 A HN 0.274 nan 8.150 nan 0.000 0.453 108 A N -1.690 121.135 122.820 0.009 0.000 2.278 108 A HA 0.430 4.750 4.320 -0.000 0.000 0.212 108 A C 1.663 179.256 177.584 0.014 0.000 1.213 108 A CA 1.042 53.088 52.037 0.016 0.000 0.840 108 A CB -0.948 18.070 19.000 0.029 0.000 0.866 108 A HN 1.812 nan 8.150 nan 0.000 0.489 109 G N -1.506 107.299 108.800 0.007 0.000 2.136 109 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.242 109 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.242 109 G C 0.099 175.001 174.900 0.004 0.000 0.989 109 G CA 0.612 45.715 45.100 0.005 0.000 0.682 109 G HN 0.429 nan 8.290 nan 0.000 0.522 110 M N -0.570 119.034 119.600 0.006 0.000 2.654 110 M HA 0.498 4.978 4.480 -0.000 0.000 0.310 110 M C 0.551 176.846 176.300 -0.007 0.000 1.211 110 M CA -0.724 54.578 55.300 0.003 0.000 0.947 110 M CB 1.477 34.085 32.600 0.013 0.000 1.647 110 M HN 0.013 nan 8.290 nan 0.000 0.481 111 K N 0.989 121.381 120.400 -0.013 0.000 2.249 111 K HA 0.515 4.835 4.320 -0.000 0.000 0.280 111 K C -0.768 175.816 176.600 -0.027 0.000 1.033 111 K CA -0.340 55.939 56.287 -0.013 0.000 0.946 111 K CB 1.046 33.540 32.500 -0.010 0.000 1.005 111 K HN 0.693 nan 8.250 nan 0.000 0.469 112 A N 2.022 124.822 122.820 -0.033 0.000 2.276 112 A HA 0.628 4.948 4.320 -0.000 0.000 0.316 112 A C -0.094 177.447 177.584 -0.073 0.000 1.229 112 A CA -0.471 51.531 52.037 -0.058 0.000 0.851 112 A CB 1.148 20.105 19.000 -0.071 0.000 1.165 112 A HN 0.759 nan 8.150 nan 0.000 0.513 113 G N -0.038 108.708 108.800 -0.090 0.000 2.481 113 G HA2 0.591 4.551 3.960 -0.000 0.000 0.315 113 G HA3 0.591 4.551 3.960 -0.000 0.000 0.315 113 G C -1.294 173.516 174.900 -0.150 0.000 1.231 113 G CA -0.490 44.543 45.100 -0.111 0.000 0.968 113 G HN 1.313 nan 8.290 nan 0.000 0.482 114 V N 1.210 121.017 119.914 -0.178 0.000 2.735 114 V HA 0.822 4.942 4.120 -0.000 0.000 0.310 114 V C -0.949 175.010 176.094 -0.224 0.000 1.061 114 V CA -0.725 61.461 62.300 -0.190 0.000 0.913 114 V CB 1.868 33.589 31.823 -0.169 0.000 1.005 114 V HN 0.906 nan 8.190 nan 0.000 0.428 115 V N 7.380 127.122 119.914 -0.287 0.000 2.925 115 V HA 0.723 4.843 4.120 -0.000 0.000 0.311 115 V C -0.915 175.045 176.094 -0.224 0.000 1.104 115 V CA -0.523 61.572 62.300 -0.342 0.000 0.954 115 V CB 2.087 33.526 31.823 -0.639 0.000 1.022 115 V HN 0.958 nan 8.190 nan 0.000 0.427 116 I N 2.672 123.196 120.570 -0.076 0.000 2.608 116 I HA 0.672 4.842 4.170 -0.000 0.000 0.295 116 I C -0.306 175.894 176.117 0.138 0.000 1.049 116 I CA -0.895 60.449 61.300 0.073 0.000 1.063 116 I CB 2.137 40.168 38.000 0.052 0.000 1.248 116 I HN 0.463 nan 8.210 nan 0.000 0.424 117 N N 5.253 124.090 118.700 0.228 0.000 2.371 117 N HA 0.212 4.952 4.740 -0.000 0.000 0.243 117 N C -1.837 173.714 175.510 0.069 0.000 1.287 117 N CA -1.779 51.375 53.050 0.174 0.000 0.911 117 N CB 0.292 38.862 38.487 0.140 0.000 1.142 117 N HN 0.452 nan 8.380 nan 0.000 0.451 118 P HA -0.094 nan 4.420 nan 0.000 0.216 118 P C 0.998 178.290 177.300 -0.013 0.000 1.153 118 P CA 1.537 64.625 63.100 -0.019 0.000 0.858 118 P CB 0.056 31.728 31.700 -0.047 0.000 0.789 119 G N -2.067 106.731 108.800 -0.004 0.000 2.920 119 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.208 119 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.208 119 G C 0.284 175.192 174.900 0.013 0.000 1.159 119 G CA 0.277 45.375 45.100 -0.003 0.000 0.784 119 G HN 0.215 nan 8.290 nan 0.000 0.535 120 T N 3.470 118.042 114.554 0.030 0.000 2.771 120 T HA 0.401 4.751 4.350 -0.000 0.000 0.291 120 T C -2.243 172.483 174.700 0.042 0.000 0.954 120 T CA -0.990 61.137 62.100 0.045 0.000 1.045 120 T CB 2.162 71.075 68.868 0.075 0.000 0.917 120 T HN 0.012 nan 8.240 nan 0.000 0.484 121 P HA 0.157 nan 4.420 nan 0.000 0.269 121 P C 0.520 177.875 177.300 0.091 0.000 1.209 121 P CA -0.266 62.868 63.100 0.057 0.000 0.776 121 P CB 0.727 32.464 31.700 0.061 0.000 0.876 122 A N 3.102 125.984 122.820 0.103 0.000 2.024 122 A HA -0.164 4.156 4.320 -0.000 0.000 0.220 122 A C 1.949 179.761 177.584 0.380 0.000 1.164 122 A CA 2.273 54.416 52.037 0.177 0.000 0.643 122 A CB -1.870 17.147 19.000 0.028 0.000 0.806 122 A HN 0.673 nan 8.150 nan 0.000 0.451 123 T N -1.336 113.414 114.554 0.328 0.000 2.881 123 T HA 0.004 4.354 4.350 -0.000 0.000 0.270 123 T C 1.865 176.623 174.700 0.096 0.000 1.068 123 T CA 1.255 63.497 62.100 0.236 0.000 1.131 123 T CB -0.550 68.406 68.868 0.146 0.000 0.871 123 T HN 0.612 nan 8.240 nan 0.000 0.479 124 A N 1.104 123.982 122.820 0.097 0.000 2.076 124 A HA 0.067 4.387 4.320 -0.000 0.000 0.220 124 A C 2.156 179.761 177.584 0.036 0.000 1.160 124 A CA 0.981 53.050 52.037 0.053 0.000 0.653 124 A CB -0.654 18.381 19.000 0.058 0.000 0.801 124 A HN 0.412 nan 8.150 nan 0.000 0.455 125 L N -0.511 120.757 121.223 0.075 0.000 2.307 125 L HA 0.023 4.363 4.340 -0.000 0.000 0.211 125 L C 2.161 179.004 176.870 -0.044 0.000 1.099 125 L CA 1.220 56.086 54.840 0.043 0.000 0.816 125 L CB -1.044 41.100 42.059 0.143 0.000 0.952 125 L HN 0.449 nan 8.230 nan 0.000 0.455 126 E N 0.337 120.440 120.200 -0.161 0.000 2.086 126 E HA -0.239 4.111 4.350 -0.000 0.000 0.205 126 E C -0.661 175.807 176.600 -0.219 0.000 1.027 126 E CA 1.964 58.130 56.400 -0.391 0.000 0.830 126 E CB -0.959 28.398 29.700 -0.572 0.000 0.751 126 E HN 0.432 nan 8.360 nan 0.000 0.456 127 P HA -0.049 nan 4.420 nan 0.000 0.242 127 P C 0.748 178.055 177.300 0.012 0.000 1.197 127 P CA 0.746 63.818 63.100 -0.048 0.000 0.765 127 P CB 0.208 31.898 31.700 -0.017 0.000 0.936 128 L N -1.772 119.426 121.223 -0.043 0.000 2.590 128 L HA 0.116 4.456 4.340 -0.000 0.000 0.227 128 L C 2.112 178.905 176.870 -0.129 0.000 1.099 128 L CA 0.322 55.115 54.840 -0.079 0.000 0.872 128 L CB -1.441 40.552 42.059 -0.109 0.000 1.088 128 L HN -0.148 nan 8.230 nan 0.000 0.479 129 L N 0.239 121.394 121.223 -0.113 0.000 2.013 129 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 129 L C 1.795 178.672 176.870 0.012 0.000 1.073 129 L CA 1.786 56.569 54.840 -0.095 0.000 0.753 129 L CB -1.054 41.046 42.059 0.067 0.000 0.890 129 L HN 0.304 nan 8.230 nan 0.000 0.432 130 D N -1.086 119.332 120.400 0.030 0.000 2.310 130 D HA -0.130 4.510 4.640 -0.000 0.000 0.212 130 D C 2.091 178.405 176.300 0.024 0.000 0.965 130 D CA 0.973 55.007 54.000 0.056 0.000 0.879 130 D CB -0.036 40.792 40.800 0.047 0.000 0.921 130 D HN 0.497 nan 8.370 nan 0.000 0.510 131 L N -1.826 119.372 121.223 -0.042 0.000 2.556 131 L HA 0.305 4.645 4.340 -0.000 0.000 0.226 131 L C 0.631 177.450 176.870 -0.085 0.000 1.089 131 L CA -0.368 54.426 54.840 -0.077 0.000 0.864 131 L CB -0.142 41.810 42.059 -0.178 0.000 1.067 131 L HN -0.120 nan 8.230 nan 0.000 0.477 132 V N -2.390 117.455 119.914 -0.115 0.000 3.036 132 V HA 0.386 4.506 4.120 -0.000 0.000 0.308 132 V C 0.224 176.303 176.094 -0.026 0.000 1.070 132 V CA -0.242 61.984 62.300 -0.123 0.000 1.056 132 V CB 1.464 33.144 31.823 -0.238 0.000 1.084 132 V HN 0.157 nan 8.190 nan 0.000 0.471 133 D N 0.311 120.709 120.400 -0.003 0.000 2.423 133 D HA 0.139 4.779 4.640 -0.000 0.000 0.208 133 D C 0.476 176.850 176.300 0.123 0.000 1.068 133 D CA 0.639 54.689 54.000 0.084 0.000 0.860 133 D CB 1.087 41.918 40.800 0.053 0.000 0.992 133 D HN 0.772 nan 8.370 nan 0.000 0.504 134 Q N 0.713 120.528 119.800 0.025 0.000 2.320 134 Q HA 0.364 4.704 4.340 -0.000 0.000 0.272 134 Q C -2.186 173.752 176.000 -0.103 0.000 1.023 134 Q CA -0.465 55.359 55.803 0.036 0.000 0.855 134 Q CB 2.637 31.409 28.738 0.057 0.000 1.367 134 Q HN -0.222 nan 8.270 nan 0.000 0.406 135 V N 4.143 124.009 119.914 -0.079 0.000 2.409 135 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 135 V C -0.844 175.204 176.094 -0.077 0.000 1.020 135 V CA -0.721 61.490 62.300 -0.148 0.000 0.848 135 V CB 1.487 33.192 31.823 -0.197 0.000 0.990 135 V HN 0.716 nan 8.190 nan 0.000 0.430 136 L N 7.075 128.224 121.223 -0.123 0.000 2.296 136 L HA 0.640 4.980 4.340 -0.000 0.000 0.286 136 L C -0.678 176.125 176.870 -0.111 0.000 1.023 136 L CA 0.067 54.831 54.840 -0.127 0.000 0.812 136 L CB 1.256 43.190 42.059 -0.208 0.000 1.223 136 L HN 0.410 nan 8.230 nan 0.000 0.421 137 I N 6.374 126.904 120.570 -0.068 0.000 2.354 137 I HA 0.273 4.443 4.170 -0.000 0.000 0.286 137 I C -0.045 176.052 176.117 -0.033 0.000 1.007 137 I CA -0.611 60.664 61.300 -0.043 0.000 1.167 137 I CB 1.399 39.384 38.000 -0.026 0.000 1.320 137 I HN 0.605 nan 8.210 nan 0.000 0.458 138 M N 5.655 125.247 119.600 -0.014 0.000 2.238 138 M HA 0.082 4.562 4.480 -0.000 0.000 0.350 138 M C 1.153 177.427 176.300 -0.044 0.000 1.321 138 M CA 0.359 55.666 55.300 0.013 0.000 1.097 138 M CB 0.084 32.735 32.600 0.085 0.000 1.713 138 M HN 0.607 nan 8.290 nan 0.000 0.455 139 T N -0.568 113.949 114.554 -0.061 0.000 3.085 139 T HA 0.448 4.798 4.350 -0.000 0.000 0.264 139 T C 0.352 174.926 174.700 -0.210 0.000 1.019 139 T CA -0.331 61.638 62.100 -0.218 0.000 0.910 139 T CB -0.517 68.216 68.868 -0.226 0.000 1.059 139 T HN 0.588 nan 8.240 nan 0.000 0.542 140 V N -2.530 117.329 119.914 -0.091 0.000 3.178 140 V HA 0.580 4.700 4.120 -0.000 0.000 0.302 140 V C -1.630 174.421 176.094 -0.072 0.000 1.262 140 V CA -1.556 60.690 62.300 -0.089 0.000 1.030 140 V CB 1.784 33.564 31.823 -0.071 0.000 1.074 140 V HN 0.053 nan 8.190 nan 0.000 0.438 141 N N 2.514 121.151 118.700 -0.105 0.000 2.475 141 N HA 0.367 5.107 4.740 -0.000 0.000 0.267 141 N C -2.608 172.831 175.510 -0.117 0.000 1.169 141 N CA -0.746 52.250 53.050 -0.090 0.000 0.947 141 N CB 1.127 39.552 38.487 -0.103 0.000 1.061 141 N HN 0.577 nan 8.380 nan 0.000 0.466 142 P HA 0.025 nan 4.420 nan 0.000 0.266 142 P C 0.783 178.030 177.300 -0.088 0.000 1.193 142 P CA 0.506 63.607 63.100 0.002 0.000 0.770 142 P CB 0.589 32.358 31.700 0.115 0.000 0.836 143 G N 0.862 109.622 108.800 -0.066 0.000 4.172 143 G HA2 0.053 4.013 3.960 -0.000 0.000 0.204 143 G HA3 0.053 4.013 3.960 -0.000 0.000 0.204 143 G C -0.495 174.524 174.900 0.198 0.000 1.256 143 G CA 0.052 45.170 45.100 0.030 0.000 0.886 143 G HN 0.565 nan 8.290 nan 0.000 0.344 144 F N -0.881 119.100 119.950 0.052 0.000 2.817 144 F HA 0.778 5.305 4.527 -0.000 0.000 0.317 144 F C 0.324 176.179 175.800 0.092 0.000 1.168 144 F CA -0.863 57.178 58.000 0.068 0.000 0.911 144 F CB 0.498 39.531 39.000 0.056 0.000 1.337 144 F HN 0.546 nan 8.300 nan 0.000 0.464 145 G N -0.822 108.186 108.800 0.347 0.000 2.557 145 G HA2 0.488 4.448 3.960 -0.000 0.000 0.292 145 G HA3 0.488 4.448 3.960 -0.000 0.000 0.292 145 G C 0.734 175.814 174.900 0.301 0.000 1.237 145 G CA -0.564 44.683 45.100 0.244 0.000 0.978 145 G HN 2.123 nan 8.290 nan 0.000 0.498 146 G N -1.743 107.186 108.800 0.216 0.000 2.184 146 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.264 146 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.264 146 G C 0.484 175.497 174.900 0.189 0.000 0.975 146 G CA 0.829 46.053 45.100 0.206 0.000 0.642 146 G HN 0.778 nan 8.290 nan 0.000 0.536 147 Q N 0.029 119.908 119.800 0.130 0.000 2.382 147 Q HA 0.612 4.952 4.340 -0.000 0.000 0.229 147 Q C 0.731 176.785 176.000 0.089 0.000 1.006 147 Q CA 0.023 55.871 55.803 0.074 0.000 0.916 147 Q CB 0.917 29.592 28.738 -0.105 0.000 1.235 147 Q HN 0.720 nan 8.270 nan 0.000 0.512 148 A N 1.408 124.276 122.820 0.080 0.000 2.409 148 A HA 0.178 4.498 4.320 -0.000 0.000 0.262 148 A C -0.615 177.041 177.584 0.120 0.000 1.113 148 A CA -0.278 51.821 52.037 0.103 0.000 0.790 148 A CB -0.074 18.974 19.000 0.079 0.000 1.046 148 A HN 0.618 nan 8.150 nan 0.000 0.496 149 F N 2.385 122.338 119.950 0.004 0.000 2.563 149 F HA 0.294 4.821 4.527 -0.000 0.000 0.363 149 F C 0.258 176.057 175.800 -0.002 0.000 1.123 149 F CA -0.053 57.947 58.000 -0.001 0.000 1.307 149 F CB 0.317 39.313 39.000 -0.005 0.000 1.115 149 F HN 0.439 nan 8.300 nan 0.000 0.592 150 I N 9.107 129.299 120.570 -0.631 0.000 2.347 150 I HA 0.168 4.338 4.170 -0.000 0.000 0.283 150 I C -1.774 173.993 176.117 -0.583 0.000 1.058 150 I CA -1.682 59.359 61.300 -0.430 0.000 1.202 150 I CB 1.057 38.882 38.000 -0.291 0.000 1.386 150 I HN 0.520 nan 8.210 nan 0.000 0.475 151 P HA -0.204 nan 4.420 nan 0.000 0.216 151 P C 1.051 178.291 177.300 -0.100 0.000 1.153 151 P CA 1.426 64.476 63.100 -0.083 0.000 0.858 151 P CB 0.257 31.998 31.700 0.069 0.000 0.789 152 E N -1.271 118.869 120.200 -0.100 0.000 2.219 152 E HA -0.181 4.169 4.350 -0.000 0.000 0.198 152 E C 1.910 178.454 176.600 -0.094 0.000 0.998 152 E CA 1.094 57.448 56.400 -0.076 0.000 0.818 152 E CB -1.281 28.381 29.700 -0.064 0.000 0.741 152 E HN 0.280 nan 8.360 nan 0.000 0.477 153 C N 0.202 119.411 119.300 -0.151 0.000 2.419 153 C HA -0.030 4.430 4.460 -0.000 0.000 0.283 153 C C 2.147 177.082 174.990 -0.092 0.000 1.373 153 C CA 0.023 58.961 59.018 -0.134 0.000 1.781 153 C CB -0.763 26.862 27.740 -0.192 0.000 1.886 153 C HN 0.368 nan 8.230 nan 0.000 0.520 154 L N 1.023 122.203 121.223 -0.072 0.000 2.265 154 L HA -0.090 4.250 4.340 -0.000 0.000 0.215 154 L C 2.322 179.174 176.870 -0.029 0.000 1.117 154 L CA 1.574 56.413 54.840 -0.002 0.000 0.782 154 L CB -0.912 41.190 42.059 0.071 0.000 0.914 154 L HN 0.435 nan 8.230 nan 0.000 0.441 155 E N -0.742 119.428 120.200 -0.049 0.000 2.110 155 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 155 E C 1.967 178.507 176.600 -0.100 0.000 0.988 155 E CA 0.957 57.316 56.400 -0.068 0.000 0.804 155 E CB -0.029 29.634 29.700 -0.062 0.000 0.745 155 E HN 0.474 nan 8.360 nan 0.000 0.458 156 K N 0.400 120.746 120.400 -0.089 0.000 2.217 156 K HA -0.041 4.279 4.320 -0.000 0.000 0.202 156 K C 2.092 178.629 176.600 -0.104 0.000 1.051 156 K CA 0.550 56.773 56.287 -0.107 0.000 0.952 156 K CB 0.176 32.639 32.500 -0.063 0.000 0.736 156 K HN -0.016 nan 8.250 nan 0.000 0.453 157 V N 1.436 121.311 119.914 -0.065 0.000 2.358 157 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 157 V C 2.352 178.403 176.094 -0.071 0.000 1.047 157 V CA 2.022 64.299 62.300 -0.039 0.000 1.035 157 V CB -0.506 31.317 31.823 0.000 0.000 0.658 157 V HN 0.322 nan 8.190 nan 0.000 0.452 158 A N -0.291 122.471 122.820 -0.096 0.000 1.877 158 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 158 A C 2.403 179.862 177.584 -0.207 0.000 1.186 158 A CA 2.481 54.444 52.037 -0.122 0.000 0.620 158 A CB -1.037 17.898 19.000 -0.108 0.000 0.822 158 A HN 0.484 nan 8.150 nan 0.000 0.443 159 T N -0.630 113.742 114.554 -0.303 0.000 2.684 159 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 159 T C 1.883 176.137 174.700 -0.743 0.000 1.036 159 T CA 1.707 63.447 62.100 -0.600 0.000 1.148 159 T CB -0.593 67.848 68.868 -0.713 0.000 0.863 159 T HN 0.305 nan 8.240 nan 0.000 0.436 160 V N 1.310 121.001 119.914 -0.371 0.000 2.427 160 V HA -0.019 4.101 4.120 -0.000 0.000 0.248 160 V C 2.586 178.752 176.094 0.119 0.000 1.051 160 V CA 1.861 64.162 62.300 0.002 0.000 1.048 160 V CB -1.012 30.907 31.823 0.161 0.000 0.666 160 V HN 0.493 nan 8.190 nan 0.000 0.456 161 A N -0.133 122.688 122.820 0.002 0.000 1.933 161 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 161 A C 2.341 179.907 177.584 -0.029 0.000 1.175 161 A CA 2.214 54.239 52.037 -0.019 0.000 0.628 161 A CB -0.658 18.307 19.000 -0.058 0.000 0.814 161 A HN 0.646 nan 8.150 nan 0.000 0.444 162 K N -1.391 118.959 120.400 -0.084 0.000 2.026 162 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 162 K C 1.862 178.515 176.600 0.088 0.000 1.048 162 K CA 1.627 57.877 56.287 -0.062 0.000 0.929 162 K CB -0.273 32.126 32.500 -0.168 0.000 0.713 162 K HN 0.616 nan 8.250 nan 0.000 0.439 163 W N 1.470 122.793 121.300 0.039 0.000 2.358 163 W HA -0.087 4.573 4.660 -0.000 0.000 0.303 163 W C 2.315 178.869 176.519 0.059 0.000 1.208 163 W CA 0.900 58.281 57.345 0.060 0.000 1.274 163 W CB -0.915 28.602 29.460 0.095 0.000 1.138 163 W HN 0.246 nan 8.180 nan 0.000 0.515 164 R N 0.850 121.520 120.500 0.284 0.000 2.091 164 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 164 R C 1.996 178.282 176.300 -0.024 0.000 1.136 164 R CA 2.182 58.297 56.100 0.025 0.000 0.959 164 R CB -0.849 29.234 30.300 -0.361 0.000 0.856 164 R HN 0.078 nan 8.270 nan 0.000 0.437 165 D N 0.092 120.490 120.400 -0.003 0.000 2.117 165 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 165 D C 1.277 177.595 176.300 0.029 0.000 0.982 165 D CA 1.261 55.255 54.000 -0.010 0.000 0.828 165 D CB 0.086 40.878 40.800 -0.014 0.000 0.967 165 D HN 0.432 nan 8.370 nan 0.000 0.464 166 E N 0.229 120.477 120.200 0.081 0.000 2.110 166 E HA -0.142 4.208 4.350 -0.000 0.000 0.193 166 E C 1.864 178.502 176.600 0.063 0.000 0.988 166 E CA 0.814 57.264 56.400 0.085 0.000 0.804 166 E CB 0.085 29.870 29.700 0.142 0.000 0.745 166 E HN 0.290 nan 8.360 nan 0.000 0.458 167 K N -0.372 120.072 120.400 0.073 0.000 2.404 167 K HA 0.111 4.431 4.320 -0.000 0.000 0.194 167 K C 0.850 177.469 176.600 0.032 0.000 1.023 167 K CA 0.433 56.752 56.287 0.053 0.000 1.094 167 K CB 0.760 33.306 32.500 0.075 0.000 0.841 167 K HN 0.194 nan 8.250 nan 0.000 0.523 168 G N 2.175 110.983 108.800 0.012 0.000 2.221 168 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.265 168 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.265 168 G C 0.039 174.925 174.900 -0.023 0.000 1.041 168 G CA 0.118 45.212 45.100 -0.009 0.000 0.807 168 G HN 0.151 nan 8.290 nan 0.000 0.502 169 L N -0.410 120.786 121.223 -0.045 0.000 2.469 169 L HA 0.673 5.013 4.340 -0.000 0.000 0.253 169 L C 1.438 178.184 176.870 -0.206 0.000 1.143 169 L CA 0.076 54.875 54.840 -0.067 0.000 0.804 169 L CB 1.509 43.584 42.059 0.026 0.000 1.214 169 L HN 0.410 nan 8.230 nan 0.000 0.476 170 S N -1.151 114.433 115.700 -0.193 0.000 3.073 170 S HA 0.248 4.718 4.470 -0.000 0.000 0.252 170 S C -0.230 174.271 174.600 -0.165 0.000 0.953 170 S CA -0.773 57.301 58.200 -0.209 0.000 1.105 170 S CB -0.588 62.565 63.200 -0.077 0.000 1.070 170 S HN 0.387 nan 8.310 nan 0.000 0.574 171 F N 1.122 121.083 119.950 0.018 0.000 2.496 171 F HA 0.639 5.166 4.527 -0.000 0.000 0.344 171 F C 0.271 176.077 175.800 0.009 0.000 1.155 171 F CA -0.863 57.145 58.000 0.015 0.000 1.302 171 F CB 0.117 39.125 39.000 0.012 0.000 1.159 171 F HN -0.081 nan 8.300 nan 0.000 0.595 172 D N 1.657 122.219 120.400 0.270 0.000 2.357 172 D HA 0.361 5.001 4.640 -0.000 0.000 0.242 172 D C -0.145 176.297 176.300 0.237 0.000 1.153 172 D CA 0.191 54.284 54.000 0.155 0.000 0.918 172 D CB 1.426 42.289 40.800 0.106 0.000 1.181 172 D HN 0.463 nan 8.370 nan 0.000 0.435 173 I N 1.389 122.016 120.570 0.095 0.000 2.410 173 I HA 0.176 4.346 4.170 -0.000 0.000 0.286 173 I C 0.193 176.267 176.117 -0.070 0.000 1.009 173 I CA -0.516 60.831 61.300 0.077 0.000 1.111 173 I CB 1.781 39.829 38.000 0.080 0.000 1.262 173 I HN 0.186 nan 8.210 nan 0.000 0.443 174 E N 6.035 126.194 120.200 -0.069 0.000 2.221 174 E HA 0.724 5.074 4.350 -0.000 0.000 0.268 174 E C -1.356 175.185 176.600 -0.098 0.000 0.933 174 E CA -0.754 55.564 56.400 -0.137 0.000 0.809 174 E CB 2.540 32.193 29.700 -0.078 0.000 1.190 174 E HN 0.414 nan 8.360 nan 0.000 0.406 175 V N -0.002 119.858 119.914 -0.091 0.000 2.823 175 V HA 0.697 4.817 4.120 -0.000 0.000 0.312 175 V C -1.061 175.041 176.094 0.013 0.000 1.072 175 V CA -0.851 61.457 62.300 0.013 0.000 0.937 175 V CB 1.889 33.800 31.823 0.146 0.000 1.013 175 V HN 0.733 nan 8.190 nan 0.000 0.430 176 D N 1.355 121.771 120.400 0.028 0.000 2.891 176 D HA 0.654 5.294 4.640 -0.000 0.000 0.224 176 D C -0.388 175.957 176.300 0.075 0.000 1.321 176 D CA 0.989 54.995 54.000 0.010 0.000 0.929 176 D CB 1.398 42.138 40.800 -0.101 0.000 1.551 176 D HN 1.704 nan 8.370 nan 0.000 0.574 177 G N 1.742 110.614 108.800 0.120 0.000 3.305 177 G HA2 0.502 4.462 3.960 -0.000 0.000 0.649 177 G HA3 0.502 4.462 3.960 -0.000 0.000 0.649 177 G C 0.697 175.745 174.900 0.248 0.000 1.255 177 G CA 0.155 45.334 45.100 0.131 0.000 1.137 177 G HN 1.497 nan 8.290 nan 0.000 0.535 178 G N -0.602 108.328 108.800 0.217 0.000 2.153 178 G HA2 0.001 3.961 3.960 -0.000 0.000 0.252 178 G HA3 0.001 3.961 3.960 -0.000 0.000 0.252 178 G C 0.637 175.623 174.900 0.144 0.000 0.994 178 G CA 0.731 45.982 45.100 0.251 0.000 0.698 178 G HN 1.881 nan 8.290 nan 0.000 0.521 179 V N 1.964 121.944 119.914 0.111 0.000 2.470 179 V HA 0.533 4.653 4.120 -0.000 0.000 0.276 179 V C 0.436 176.426 176.094 -0.174 0.000 1.040 179 V CA 0.538 62.809 62.300 -0.048 0.000 1.008 179 V CB 0.995 32.866 31.823 0.080 0.000 0.990 179 V HN 0.678 nan 8.190 nan 0.000 0.477 180 D N 2.477 122.636 120.400 -0.402 0.000 2.812 180 D HA 0.162 4.802 4.640 -0.000 0.000 0.318 180 D C 0.712 176.562 176.300 -0.751 0.000 1.234 180 D CA -0.341 53.182 54.000 -0.795 0.000 0.989 180 D CB 0.441 40.770 40.800 -0.786 0.000 1.442 180 D HN 0.365 nan 8.370 nan 0.000 0.537 181 N N -0.545 117.582 118.700 -0.954 0.000 2.364 181 N HA -0.168 4.572 4.740 -0.000 0.000 0.183 181 N C 0.998 176.310 175.510 -0.330 0.000 1.022 181 N CA 0.615 53.383 53.050 -0.470 0.000 0.883 181 N CB -0.039 38.292 38.487 -0.261 0.000 0.965 181 N HN 0.228 nan 8.380 nan 0.000 0.438 182 K N -0.472 119.726 120.400 -0.337 0.000 2.356 182 K HA 0.051 4.371 4.320 -0.000 0.000 0.195 182 K C 1.406 177.831 176.600 -0.291 0.000 1.037 182 K CA 1.211 57.350 56.287 -0.247 0.000 1.014 182 K CB 0.447 32.836 32.500 -0.185 0.000 0.815 182 K HN 0.434 nan 8.250 nan 0.000 0.507 183 T N -2.018 112.286 114.554 -0.416 0.000 2.971 183 T HA 0.153 4.503 4.350 -0.000 0.000 0.252 183 T C 1.727 176.144 174.700 -0.472 0.000 1.022 183 T CA -0.328 61.428 62.100 -0.572 0.000 0.980 183 T CB -0.059 68.144 68.868 -1.108 0.000 1.044 183 T HN 0.055 nan 8.240 nan 0.000 0.501 184 I N 1.263 121.592 120.570 -0.402 0.000 2.264 184 I HA -0.155 4.015 4.170 -0.000 0.000 0.248 184 I C 2.715 178.650 176.117 -0.304 0.000 1.111 184 I CA 1.411 62.484 61.300 -0.379 0.000 1.382 184 I CB -0.071 37.636 38.000 -0.489 0.000 1.060 184 I HN 0.136 nan 8.210 nan 0.000 0.418 185 R N 1.461 121.824 120.500 -0.229 0.000 2.081 185 R HA -0.135 4.205 4.340 -0.000 0.000 0.235 185 R C 2.130 178.446 176.300 0.026 0.000 1.131 185 R CA 1.943 57.988 56.100 -0.092 0.000 0.960 185 R CB -0.835 29.416 30.300 -0.082 0.000 0.856 185 R HN 0.459 nan 8.270 nan 0.000 0.436 186 A N -0.406 122.398 122.820 -0.027 0.000 1.933 186 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 186 A C 2.487 180.136 177.584 0.108 0.000 1.175 186 A CA 1.618 53.674 52.037 0.031 0.000 0.628 186 A CB -1.015 17.992 19.000 0.012 0.000 0.814 186 A HN 0.564 nan 8.150 nan 0.000 0.444 187 C N -2.274 117.113 119.300 0.145 0.000 2.446 187 C HA -0.067 4.393 4.460 -0.000 0.000 0.277 187 C C 2.467 177.674 174.990 0.362 0.000 1.275 187 C CA 0.944 60.139 59.018 0.295 0.000 1.727 187 C CB -1.546 26.446 27.740 0.421 0.000 2.010 187 C HN 0.740 nan 8.230 nan 0.000 0.486 188 Y N 2.294 122.730 120.300 0.227 0.000 2.114 188 Y HA -0.184 4.366 4.550 -0.000 0.000 0.284 188 Y C 2.341 178.311 175.900 0.115 0.000 1.143 188 Y CA 1.960 60.200 58.100 0.234 0.000 1.135 188 Y CB -0.779 37.722 38.460 0.068 0.000 0.980 188 Y HN 0.415 nan 8.280 nan 0.000 0.499 189 E N -0.007 120.158 120.200 -0.057 0.000 2.209 189 E HA -0.206 4.144 4.350 -0.000 0.000 0.196 189 E C 2.190 178.713 176.600 -0.130 0.000 0.993 189 E CA 0.902 57.195 56.400 -0.178 0.000 0.819 189 E CB -0.314 29.362 29.700 -0.039 0.000 0.745 189 E HN 0.586 nan 8.360 nan 0.000 0.477 190 A N 0.135 122.934 122.820 -0.037 0.000 2.067 190 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 190 A C 1.892 179.443 177.584 -0.055 0.000 1.156 190 A CA 1.246 53.267 52.037 -0.026 0.000 0.683 190 A CB 0.039 19.058 19.000 0.031 0.000 0.808 190 A HN 0.380 nan 8.150 nan 0.000 0.455 191 G N -2.955 105.804 108.800 -0.068 0.000 2.370 191 G HA2 0.275 4.235 3.960 -0.000 0.000 0.174 191 G HA3 0.275 4.235 3.960 -0.000 0.000 0.174 191 G C 0.306 175.191 174.900 -0.026 0.000 1.002 191 G CA 0.044 45.099 45.100 -0.076 0.000 0.730 191 G HN 1.294 nan 8.290 nan 0.000 0.497 192 A N 0.849 123.689 122.820 0.033 0.000 2.371 192 A HA 0.644 4.964 4.320 -0.000 0.000 0.257 192 A C 1.073 178.613 177.584 -0.073 0.000 1.089 192 A CA 0.523 52.535 52.037 -0.041 0.000 0.794 192 A CB 0.304 19.278 19.000 -0.044 0.000 1.029 192 A HN 0.883 nan 8.150 nan 0.000 0.488 193 N N 0.342 118.856 118.700 -0.310 0.000 2.118 193 N HA 0.099 4.839 4.740 -0.000 0.000 0.226 193 N C -1.058 174.093 175.510 -0.598 0.000 1.305 193 N CA 0.172 53.069 53.050 -0.256 0.000 0.890 193 N CB 0.798 39.263 38.487 -0.036 0.000 1.118 193 N HN 0.244 nan 8.380 nan 0.000 0.511 194 V N 1.774 121.138 119.914 -0.917 0.000 2.525 194 V HA 0.511 4.631 4.120 -0.000 0.000 0.299 194 V C -1.479 174.090 176.094 -0.876 0.000 1.034 194 V CA -0.642 61.235 62.300 -0.705 0.000 0.863 194 V CB 1.040 32.655 31.823 -0.346 0.000 0.999 194 V HN 0.003 nan 8.190 nan 0.000 0.423 195 F N 3.535 123.460 119.950 -0.041 0.000 2.460 195 F HA 0.609 5.136 4.527 -0.000 0.000 0.341 195 F C 0.051 175.843 175.800 -0.014 0.000 1.130 195 F CA -0.996 56.994 58.000 -0.017 0.000 0.962 195 F CB 1.703 40.693 39.000 -0.017 0.000 1.171 195 F HN 0.176 nan 8.300 nan 0.000 0.436 196 V N 3.163 123.132 119.914 0.091 0.000 2.498 196 V HA 0.775 4.895 4.120 -0.000 0.000 0.279 196 V C 0.046 176.205 176.094 0.109 0.000 1.048 196 V CA -0.512 61.807 62.300 0.031 0.000 0.967 196 V CB 1.132 32.815 31.823 -0.233 0.000 0.988 196 V HN 0.891 nan 8.190 nan 0.000 0.473 197 A N 3.365 126.280 122.820 0.158 0.000 2.408 197 A HA 0.805 5.125 4.320 -0.000 0.000 0.295 197 A C 0.364 178.103 177.584 0.259 0.000 1.040 197 A CA 0.160 52.315 52.037 0.196 0.000 0.707 197 A CB 1.754 20.876 19.000 0.203 0.000 1.235 197 A HN 0.880 nan 8.150 nan 0.000 0.418 198 G N 0.594 109.560 108.800 0.277 0.000 2.534 198 G HA2 0.269 4.229 3.960 -0.000 0.000 0.220 198 G HA3 0.269 4.229 3.960 -0.000 0.000 0.220 198 G C 1.722 176.837 174.900 0.359 0.000 1.699 198 G CA 1.165 46.480 45.100 0.358 0.000 0.769 198 G HN 1.420 nan 8.290 nan 0.000 0.632 199 S N -0.059 115.808 115.700 0.277 0.000 2.387 199 S HA -0.273 4.197 4.470 -0.000 0.000 0.230 199 S C 2.183 176.905 174.600 0.203 0.000 1.035 199 S CA 1.945 60.285 58.200 0.233 0.000 1.014 199 S CB -0.784 62.535 63.200 0.198 0.000 0.836 199 S HN 0.437 nan 8.310 nan 0.000 0.466 200 Y N 2.247 122.608 120.300 0.101 0.000 2.224 200 Y HA 0.041 4.591 4.550 -0.000 0.000 0.289 200 Y C 1.974 177.883 175.900 0.016 0.000 1.146 200 Y CA 1.276 59.404 58.100 0.047 0.000 1.182 200 Y CB -0.341 38.132 38.460 0.022 0.000 0.983 200 Y HN 0.239 nan 8.280 nan 0.000 0.524 201 L N -1.891 119.293 121.223 -0.064 0.000 2.049 201 L HA -0.129 4.211 4.340 -0.000 0.000 0.203 201 L C 1.999 178.668 176.870 -0.335 0.000 1.074 201 L CA 1.024 55.702 54.840 -0.271 0.000 0.749 201 L CB -0.710 41.211 42.059 -0.231 0.000 0.907 201 L HN 0.079 nan 8.230 nan 0.000 0.439 202 F N 0.987 120.926 119.950 -0.018 0.000 2.699 202 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 202 F C 2.328 178.103 175.800 -0.041 0.000 1.154 202 F CA 0.810 58.801 58.000 -0.015 0.000 1.457 202 F CB -0.412 38.602 39.000 0.025 0.000 1.106 202 F HN 0.145 nan 8.300 nan 0.000 0.585 203 K N 0.262 120.692 120.400 0.051 0.000 2.432 203 K HA 0.219 4.539 4.320 -0.000 0.000 0.196 203 K C 0.689 177.262 176.600 -0.046 0.000 1.038 203 K CA 0.638 56.933 56.287 0.012 0.000 0.986 203 K CB -0.050 32.447 32.500 -0.005 0.000 0.782 203 K HN 0.090 nan 8.250 nan 0.000 0.485 204 A N 1.517 124.272 122.820 -0.108 0.000 2.301 204 A HA 0.301 4.621 4.320 -0.000 0.000 0.312 204 A C 0.964 178.498 177.584 -0.085 0.000 1.182 204 A CA -0.482 51.481 52.037 -0.124 0.000 0.826 204 A CB 1.248 20.124 19.000 -0.207 0.000 1.134 204 A HN 0.327 nan 8.150 nan 0.000 0.501 205 S N 0.947 116.613 115.700 -0.057 0.000 2.406 205 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 205 S C 0.487 175.059 174.600 -0.046 0.000 1.020 205 S CA 1.202 59.382 58.200 -0.034 0.000 0.965 205 S CB -0.154 63.032 63.200 -0.023 0.000 0.798 205 S HN 0.706 nan 8.310 nan 0.000 0.488 206 D N 0.925 121.285 120.400 -0.066 0.000 2.479 206 D HA 0.286 4.926 4.640 -0.000 0.000 0.218 206 D C 0.629 176.869 176.300 -0.101 0.000 1.131 206 D CA -0.525 53.436 54.000 -0.066 0.000 0.916 206 D CB 0.670 41.437 40.800 -0.055 0.000 1.022 206 D HN 0.071 nan 8.370 nan 0.000 0.515 207 L N 3.988 125.143 121.223 -0.113 0.000 2.083 207 L HA -0.123 4.217 4.340 -0.000 0.000 0.209 207 L C 2.151 178.948 176.870 -0.122 0.000 1.083 207 L CA 1.262 56.000 54.840 -0.170 0.000 0.752 207 L CB -0.233 41.708 42.059 -0.197 0.000 0.899 207 L HN 0.317 nan 8.230 nan 0.000 0.433 208 V N -0.678 119.191 119.914 -0.074 0.000 2.287 208 V HA -0.316 3.804 4.120 -0.000 0.000 0.248 208 V C 2.684 178.749 176.094 -0.049 0.000 1.053 208 V CA 1.968 64.240 62.300 -0.048 0.000 1.027 208 V CB -1.082 30.724 31.823 -0.028 0.000 0.646 208 V HN 0.732 nan 8.190 nan 0.000 0.447 209 S N -0.574 115.094 115.700 -0.054 0.000 2.406 209 S HA -0.261 4.209 4.470 -0.000 0.000 0.228 209 S C 1.938 176.504 174.600 -0.058 0.000 1.020 209 S CA 1.536 59.708 58.200 -0.048 0.000 0.965 209 S CB -0.370 62.803 63.200 -0.045 0.000 0.798 209 S HN 0.523 nan 8.310 nan 0.000 0.488 210 Q N 1.220 120.961 119.800 -0.098 0.000 2.079 210 Q HA 0.040 4.380 4.340 -0.000 0.000 0.200 210 Q C 2.058 178.024 176.000 -0.058 0.000 0.974 210 Q CA 1.750 57.471 55.803 -0.137 0.000 0.840 210 Q CB -0.721 27.860 28.738 -0.262 0.000 0.898 210 Q HN 0.455 nan 8.270 nan 0.000 0.430 211 V N 0.542 120.421 119.914 -0.059 0.000 2.427 211 V HA -0.244 3.876 4.120 -0.000 0.000 0.248 211 V C 2.212 178.304 176.094 -0.004 0.000 1.051 211 V CA 1.686 63.977 62.300 -0.016 0.000 1.048 211 V CB -0.487 31.320 31.823 -0.026 0.000 0.666 211 V HN 0.408 nan 8.190 nan 0.000 0.456 212 Q N 0.242 120.032 119.800 -0.017 0.000 2.170 212 Q HA -0.179 4.161 4.340 -0.000 0.000 0.203 212 Q C 2.521 178.511 176.000 -0.017 0.000 0.976 212 Q CA 2.169 57.960 55.803 -0.020 0.000 0.858 212 Q CB -0.978 27.747 28.738 -0.022 0.000 0.907 212 Q HN 0.874 nan 8.270 nan 0.000 0.433 213 T N -1.650 112.910 114.554 0.010 0.000 2.833 213 T HA -0.072 4.278 4.350 -0.000 0.000 0.269 213 T C 2.004 176.702 174.700 -0.002 0.000 1.054 213 T CA 0.770 62.887 62.100 0.027 0.000 1.135 213 T CB -0.290 68.642 68.868 0.106 0.000 0.869 213 T HN 0.157 nan 8.240 nan 0.000 0.466 214 L N -0.167 121.060 121.223 0.008 0.000 2.072 214 L HA 0.041 4.381 4.340 -0.000 0.000 0.205 214 L C 3.377 180.158 176.870 -0.149 0.000 1.079 214 L CA 0.918 55.706 54.840 -0.087 0.000 0.752 214 L CB -0.407 41.621 42.059 -0.051 0.000 0.906 214 L HN 0.121 nan 8.230 nan 0.000 0.436 215 R N -0.274 120.165 120.500 -0.101 0.000 2.091 215 R HA -0.125 4.215 4.340 -0.000 0.000 0.238 215 R C 2.195 178.417 176.300 -0.129 0.000 1.136 215 R CA 1.791 57.822 56.100 -0.115 0.000 0.959 215 R CB -1.268 28.991 30.300 -0.068 0.000 0.856 215 R HN 0.339 nan 8.270 nan 0.000 0.437 216 T N 1.206 115.701 114.554 -0.098 0.000 2.777 216 T HA -0.054 4.296 4.350 -0.000 0.000 0.266 216 T C 1.907 176.537 174.700 -0.117 0.000 1.040 216 T CA 1.438 63.484 62.100 -0.090 0.000 1.141 216 T CB -0.224 68.608 68.868 -0.060 0.000 0.868 216 T HN 0.377 nan 8.240 nan 0.000 0.444 217 A N 1.223 123.961 122.820 -0.136 0.000 1.940 217 A HA 0.011 4.331 4.320 -0.000 0.000 0.219 217 A C 2.256 179.713 177.584 -0.210 0.000 1.176 217 A CA 1.146 53.085 52.037 -0.164 0.000 0.631 217 A CB -0.862 18.021 19.000 -0.196 0.000 0.814 217 A HN 0.483 nan 8.150 nan 0.000 0.446 218 L N -1.182 119.876 121.223 -0.275 0.000 2.191 218 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 218 L C 1.448 178.130 176.870 -0.313 0.000 1.103 218 L CA 0.950 55.559 54.840 -0.385 0.000 0.769 218 L CB -0.451 41.332 42.059 -0.459 0.000 0.908 218 L HN 0.583 nan 8.230 nan 0.000 0.438 219 N N -0.689 117.888 118.700 -0.205 0.000 2.717 219 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 219 N C -0.184 175.241 175.510 -0.142 0.000 1.099 219 N CA 0.879 53.845 53.050 -0.139 0.000 0.843 219 N CB -0.653 37.774 38.487 -0.099 0.000 1.155 219 N HN 0.143 nan 8.380 nan 0.000 0.580 220 V N 0.000 119.783 119.914 -0.218 0.000 2.409 220 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 220 V CA 0.000 62.189 62.300 -0.185 0.000 1.235 220 V CB 0.000 31.633 31.823 -0.317 0.000 1.184 220 V HN 0.000 nan 8.190 nan 0.000 0.556