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 1f51_1_A DATA FIRST_RESID 12 DATA SEQUENCE ISDTALTNEL IHLLGHSRHD WMNKLQLIKG NLSLQKYDRV FEMIEEMVID DATA SEQUENCE AKHESKLSNL KTPHLAFDFL TFNWKTHYMT LEYEVLGEIK DLSAYDQKLA DATA SEQUENCE KLMRKLFHLF DQAVSRESEN HLTVSLQTDH PDRQLILYLD FHGAFADPSA DATA SEQUENCE FDDIRQNGYE DVDIMRFEIT SHECLIEIGL D 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 12 I HA 0.000 nan 4.170 nan 0.000 0.288 12 I C 0.000 176.125 176.117 0.013 0.000 1.063 12 I CA 0.000 61.308 61.300 0.014 0.000 1.566 12 I CB 0.000 38.011 38.000 0.018 0.000 1.214 13 S N 2.668 118.375 115.700 0.012 0.000 2.819 13 S HA 0.999 5.468 4.470 -0.002 0.000 0.299 13 S C -0.813 173.793 174.600 0.010 0.000 1.192 13 S CA 0.172 58.379 58.200 0.011 0.000 0.847 13 S CB 1.958 65.164 63.200 0.008 0.000 1.224 13 S HN 2.680 nan 8.310 nan 0.000 0.537 14 D N -1.588 118.817 120.400 0.008 0.000 6.809 14 D HA -0.007 4.632 4.640 -0.002 0.000 0.235 14 D C 0.256 176.561 176.300 0.009 0.000 1.943 14 D CA 0.542 54.546 54.000 0.007 0.000 1.792 14 D CB -0.816 39.987 40.800 0.006 0.000 0.671 14 D HN 0.535 nan 8.370 nan 0.000 0.355 15 T N 2.104 116.662 114.554 0.007 0.000 3.035 15 T HA 0.108 4.457 4.350 -0.002 0.000 0.268 15 T C 1.793 176.498 174.700 0.009 0.000 1.109 15 T CA 1.221 63.326 62.100 0.008 0.000 1.119 15 T CB 0.023 68.894 68.868 0.005 0.000 0.900 15 T HN 0.528 nan 8.240 nan 0.000 0.503 16 A N 1.424 124.248 122.820 0.007 0.000 1.874 16 A HA 0.154 4.472 4.320 -0.002 0.000 0.214 16 A C 2.151 179.744 177.584 0.015 0.000 1.189 16 A CA 0.758 52.798 52.037 0.006 0.000 0.615 16 A CB -0.713 18.288 19.000 0.002 0.000 0.830 16 A HN 0.400 nan 8.150 nan 0.000 0.443 17 L N -0.071 121.162 121.223 0.016 0.000 2.042 17 L HA -0.122 4.217 4.340 -0.002 0.000 0.210 17 L C 2.341 179.233 176.870 0.037 0.000 1.076 17 L CA 2.854 57.709 54.840 0.024 0.000 0.749 17 L CB -1.094 40.974 42.059 0.014 0.000 0.893 17 L HN 0.338 nan 8.230 nan 0.000 0.432 18 T N -0.030 114.542 114.554 0.030 0.000 2.746 18 T HA -0.142 4.207 4.350 -0.002 0.000 0.267 18 T C 1.757 176.482 174.700 0.041 0.000 1.039 18 T CA 1.499 63.620 62.100 0.033 0.000 1.142 18 T CB -0.331 68.550 68.868 0.023 0.000 0.866 18 T HN 0.364 nan 8.240 nan 0.000 0.444 19 N N 0.619 119.340 118.700 0.035 0.000 2.309 19 N HA -0.070 4.669 4.740 -0.002 0.000 0.182 19 N C 1.904 177.456 175.510 0.070 0.000 1.018 19 N CA 0.821 53.894 53.050 0.038 0.000 0.876 19 N CB -0.131 38.365 38.487 0.016 0.000 0.972 19 N HN 0.432 nan 8.380 nan 0.000 0.434 20 E N 0.730 120.976 120.200 0.076 0.000 2.051 20 E HA 0.037 4.385 4.350 -0.002 0.000 0.189 20 E C 2.031 178.738 176.600 0.178 0.000 0.979 20 E CA 0.695 57.172 56.400 0.127 0.000 0.803 20 E CB -0.214 29.551 29.700 0.109 0.000 0.761 20 E HN 0.261 nan 8.360 nan 0.000 0.451 21 L N 0.136 121.437 121.223 0.131 0.000 2.046 21 L HA -0.113 4.226 4.340 -0.002 0.000 0.208 21 L C 2.496 179.421 176.870 0.093 0.000 1.077 21 L CA 0.980 55.896 54.840 0.127 0.000 0.747 21 L CB -0.456 41.662 42.059 0.098 0.000 0.896 21 L HN 0.178 nan 8.230 nan 0.000 0.432 22 I N -0.582 120.034 120.570 0.076 0.000 2.264 22 I HA -0.352 3.817 4.170 -0.002 0.000 0.248 22 I C 2.638 178.772 176.117 0.028 0.000 1.111 22 I CA 1.549 62.875 61.300 0.042 0.000 1.382 22 I CB -0.384 37.640 38.000 0.039 0.000 1.060 22 I HN 0.321 nan 8.210 nan 0.000 0.418 23 H N 0.955 120.012 119.070 -0.021 0.000 2.395 23 H HA -0.059 4.496 4.556 -0.002 0.000 0.299 23 H C 2.076 177.361 175.328 -0.073 0.000 1.070 23 H CA 1.545 57.560 56.048 -0.055 0.000 1.356 23 H CB 0.027 29.789 29.762 0.000 0.000 1.401 23 H HN 0.202 nan 8.280 nan 0.000 0.524 24 L N -0.206 120.995 121.223 -0.036 0.000 2.109 24 L HA -0.077 4.262 4.340 -0.002 0.000 0.207 24 L C 2.220 178.884 176.870 -0.343 0.000 1.086 24 L CA 0.635 55.385 54.840 -0.151 0.000 0.760 24 L CB -0.262 41.880 42.059 0.138 0.000 0.910 24 L HN 0.298 nan 8.230 nan 0.000 0.437 25 L N -0.278 120.853 121.223 -0.152 0.000 2.275 25 L HA -0.079 4.260 4.340 -0.002 0.000 0.215 25 L C 2.498 179.258 176.870 -0.184 0.000 1.119 25 L CA 0.944 55.718 54.840 -0.110 0.000 0.790 25 L CB -0.775 41.269 42.059 -0.024 0.000 0.919 25 L HN 0.286 nan 8.230 nan 0.000 0.443 26 G N -1.596 107.025 108.800 -0.298 0.000 2.430 26 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.216 26 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.216 26 G C 1.187 175.818 174.900 -0.448 0.000 1.146 26 G CA 0.270 45.168 45.100 -0.336 0.000 0.793 26 G HN 0.380 nan 8.290 nan 0.000 0.537 27 H N -0.079 118.581 119.070 -0.684 0.000 2.307 27 H HA 0.005 4.560 4.556 -0.002 0.000 0.303 27 H C 2.943 177.900 175.328 -0.618 0.000 1.073 27 H CA 1.476 56.974 56.048 -0.917 0.000 1.338 27 H CB 0.077 28.644 29.762 -1.990 0.000 1.389 27 H HN 0.377 nan 8.280 nan 0.000 0.503 28 S N 0.297 115.701 115.700 -0.494 0.000 2.374 28 S HA -0.278 4.191 4.470 -0.002 0.000 0.227 28 S C 2.225 176.938 174.600 0.189 0.000 1.037 28 S CA 1.767 60.005 58.200 0.064 0.000 1.024 28 S CB -0.185 63.120 63.200 0.176 0.000 0.861 28 S HN 0.369 nan 8.310 nan 0.000 0.456 29 R N -0.615 119.937 120.500 0.087 0.000 2.083 29 R HA -0.189 4.150 4.340 -0.002 0.000 0.237 29 R C 2.354 178.757 176.300 0.172 0.000 1.137 29 R CA 2.129 58.317 56.100 0.146 0.000 0.951 29 R CB -0.674 29.649 30.300 0.037 0.000 0.851 29 R HN 0.611 nan 8.270 nan 0.000 0.434 30 H N 0.688 119.752 119.070 -0.011 0.000 2.352 30 H HA -0.106 4.449 4.556 -0.002 0.000 0.299 30 H C 1.363 176.712 175.328 0.035 0.000 1.097 30 H CA 2.209 58.257 56.048 0.000 0.000 1.311 30 H CB -0.262 29.475 29.762 -0.041 0.000 1.377 30 H HN 0.323 nan 8.280 nan 0.000 0.504 31 D N -0.580 119.833 120.400 0.022 0.000 2.133 31 D HA -0.193 4.446 4.640 -0.002 0.000 0.195 31 D C 1.996 178.149 176.300 -0.245 0.000 0.997 31 D CA 1.202 55.127 54.000 -0.125 0.000 0.840 31 D CB -0.677 40.075 40.800 -0.080 0.000 0.947 31 D HN 0.521 nan 8.370 nan 0.000 0.452 32 W N 0.211 121.510 121.300 -0.001 0.000 2.418 32 W HA -0.029 4.629 4.660 -0.002 0.000 0.292 32 W C 2.403 178.893 176.519 -0.049 0.000 1.213 32 W CA 0.109 57.446 57.345 -0.013 0.000 1.283 32 W CB -0.100 29.363 29.460 0.006 0.000 1.119 32 W HN -0.100 nan 8.180 nan 0.000 0.542 33 M N 0.003 119.684 119.600 0.135 0.000 2.159 33 M HA -0.185 4.294 4.480 -0.002 0.000 0.263 33 M C 1.606 177.872 176.300 -0.058 0.000 1.063 33 M CA 1.361 56.685 55.300 0.039 0.000 1.110 33 M CB -1.589 31.024 32.600 0.022 0.000 1.374 33 M HN 0.043 nan 8.290 nan 0.000 0.411 34 N N 0.912 119.501 118.700 -0.185 0.000 2.120 34 N HA -0.134 4.605 4.740 -0.002 0.000 0.188 34 N C 1.619 177.071 175.510 -0.097 0.000 1.024 34 N CA 1.195 54.132 53.050 -0.188 0.000 0.852 34 N CB -0.189 38.150 38.487 -0.247 0.000 1.003 34 N HN 0.445 nan 8.380 nan 0.000 0.424 35 K N 0.587 120.943 120.400 -0.074 0.000 2.097 35 K HA 0.017 4.336 4.320 -0.002 0.000 0.205 35 K C 2.026 178.647 176.600 0.036 0.000 1.050 35 K CA 0.590 56.861 56.287 -0.027 0.000 0.938 35 K CB -0.116 32.369 32.500 -0.026 0.000 0.718 35 K HN 0.152 nan 8.250 nan 0.000 0.442 36 L N 0.897 122.163 121.223 0.072 0.000 2.275 36 L HA -0.174 4.165 4.340 -0.002 0.000 0.215 36 L C 2.554 179.431 176.870 0.013 0.000 1.119 36 L CA 0.808 55.681 54.840 0.055 0.000 0.790 36 L CB -0.163 41.933 42.059 0.063 0.000 0.919 36 L HN 0.230 nan 8.230 nan 0.000 0.443 37 Q N 0.406 120.202 119.800 -0.006 0.000 2.123 37 Q HA -0.124 4.215 4.340 -0.002 0.000 0.199 37 Q C 2.118 178.103 176.000 -0.026 0.000 0.966 37 Q CA 1.414 57.205 55.803 -0.020 0.000 0.845 37 Q CB -0.019 28.698 28.738 -0.035 0.000 0.907 37 Q HN 0.454 nan 8.270 nan 0.000 0.439 38 L N -0.392 120.813 121.223 -0.030 0.000 2.179 38 L HA -0.041 4.298 4.340 -0.002 0.000 0.208 38 L C 2.134 178.984 176.870 -0.033 0.000 1.096 38 L CA 0.584 55.403 54.840 -0.035 0.000 0.779 38 L CB -0.232 41.802 42.059 -0.041 0.000 0.922 38 L HN 0.296 nan 8.230 nan 0.000 0.443 39 I N 0.449 121.006 120.570 -0.022 0.000 2.193 39 I HA -0.281 3.888 4.170 -0.002 0.000 0.240 39 I C 2.613 178.709 176.117 -0.036 0.000 1.084 39 I CA 1.445 62.728 61.300 -0.028 0.000 1.365 39 I CB -0.284 37.708 38.000 -0.013 0.000 1.064 39 I HN 0.326 nan 8.210 nan 0.000 0.410 40 K N 1.260 121.646 120.400 -0.024 0.000 2.217 40 K HA -0.012 4.307 4.320 -0.002 0.000 0.202 40 K C 2.029 178.607 176.600 -0.036 0.000 1.051 40 K CA 1.319 57.591 56.287 -0.024 0.000 0.952 40 K CB -0.575 31.918 32.500 -0.011 0.000 0.736 40 K HN 0.272 nan 8.250 nan 0.000 0.453 41 G N 2.007 110.785 108.800 -0.037 0.000 2.433 41 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.216 41 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.216 41 G C 1.308 176.171 174.900 -0.062 0.000 1.186 41 G CA 0.872 45.947 45.100 -0.042 0.000 0.779 41 G HN 0.383 nan 8.290 nan 0.000 0.543 42 N N 0.243 118.898 118.700 -0.074 0.000 2.270 42 N HA 0.010 4.749 4.740 -0.002 0.000 0.181 42 N C 2.063 177.469 175.510 -0.173 0.000 1.016 42 N CA 0.180 53.165 53.050 -0.108 0.000 0.870 42 N CB -0.091 38.341 38.487 -0.092 0.000 0.979 42 N HN 0.112 nan 8.380 nan 0.000 0.431 43 L N 1.422 122.562 121.223 -0.138 0.000 2.187 43 L HA -0.125 4.214 4.340 -0.002 0.000 0.213 43 L C 1.830 178.608 176.870 -0.152 0.000 1.100 43 L CA 1.441 56.191 54.840 -0.151 0.000 0.765 43 L CB -0.535 41.494 42.059 -0.049 0.000 0.904 43 L HN 0.103 nan 8.230 nan 0.000 0.437 44 S N -0.444 115.193 115.700 -0.105 0.000 2.371 44 S HA 0.030 4.499 4.470 -0.002 0.000 0.221 44 S C 1.640 176.184 174.600 -0.094 0.000 1.036 44 S CA 0.246 58.404 58.200 -0.071 0.000 0.965 44 S CB -0.015 63.161 63.200 -0.041 0.000 0.845 44 S HN 0.373 nan 8.310 nan 0.000 0.475 45 L N 2.011 123.167 121.223 -0.111 0.000 2.737 45 L HA 0.093 4.432 4.340 -0.002 0.000 0.246 45 L C 0.118 176.892 176.870 -0.160 0.000 1.153 45 L CA 0.270 55.049 54.840 -0.102 0.000 0.920 45 L CB -0.988 41.022 42.059 -0.081 0.000 1.090 45 L HN 0.379 nan 8.230 nan 0.000 0.430 46 Q N 0.169 119.801 119.800 -0.279 0.000 2.434 46 Q HA -0.229 4.110 4.340 -0.002 0.000 0.299 46 Q C -0.117 175.578 176.000 -0.508 0.000 1.286 46 Q CA 0.830 56.326 55.803 -0.512 0.000 0.872 46 Q CB -1.425 27.258 28.738 -0.093 0.000 1.193 46 Q HN 0.544 nan 8.270 nan 0.000 0.466 47 K N 0.404 120.533 120.400 -0.452 0.000 2.385 47 K HA 0.186 4.505 4.320 -0.002 0.000 0.229 47 K C 0.000 176.483 176.600 -0.196 0.000 1.089 47 K CA -0.259 55.903 56.287 -0.210 0.000 1.060 47 K CB 0.227 32.659 32.500 -0.113 0.000 1.698 47 K HN 0.211 nan 8.250 nan 0.000 0.469 48 Y N -0.012 120.348 120.300 0.100 0.000 2.421 48 Y HA -0.160 4.389 4.550 -0.002 0.000 0.292 48 Y C 1.198 177.283 175.900 0.308 0.000 1.136 48 Y CA 0.778 58.997 58.100 0.198 0.000 1.255 48 Y CB 0.036 38.625 38.460 0.215 0.000 0.991 48 Y HN 0.421 nan 8.280 nan 0.000 0.552 49 D N -0.884 119.681 120.400 0.275 0.000 2.317 49 D HA -0.056 4.582 4.640 -0.002 0.000 0.211 49 D C 2.111 178.519 176.300 0.180 0.000 0.966 49 D CA 0.513 54.635 54.000 0.203 0.000 0.876 49 D CB 0.051 40.903 40.800 0.086 0.000 0.927 49 D HN 0.091 nan 8.370 nan 0.000 0.519 50 R N 0.216 120.788 120.500 0.121 0.000 2.066 50 R HA 0.019 4.358 4.340 -0.002 0.000 0.224 50 R C 2.116 178.462 176.300 0.076 0.000 1.122 50 R CA 0.422 56.562 56.100 0.067 0.000 0.974 50 R CB -0.574 29.733 30.300 0.012 0.000 0.871 50 R HN 0.099 nan 8.270 nan 0.000 0.435 51 V N 1.194 121.147 119.914 0.065 0.000 2.250 51 V HA -0.302 3.817 4.120 -0.002 0.000 0.250 51 V C 2.213 178.298 176.094 -0.015 0.000 1.060 51 V CA 2.037 64.334 62.300 -0.005 0.000 1.030 51 V CB -0.675 31.119 31.823 -0.049 0.000 0.643 51 V HN 0.150 nan 8.190 nan 0.000 0.445 52 F N 0.154 120.129 119.950 0.042 0.000 2.102 52 F HA -0.167 4.359 4.527 -0.002 0.000 0.298 52 F C 2.502 178.315 175.800 0.022 0.000 1.105 52 F CA 2.064 60.087 58.000 0.038 0.000 1.239 52 F CB -0.470 38.556 39.000 0.043 0.000 0.991 52 F HN 0.147 nan 8.300 nan 0.000 0.474 53 E N 0.077 120.398 120.200 0.201 0.000 2.033 53 E HA -0.285 4.064 4.350 -0.002 0.000 0.199 53 E C 2.231 178.864 176.600 0.055 0.000 1.011 53 E CA 2.004 58.465 56.400 0.102 0.000 0.815 53 E CB -0.198 29.542 29.700 0.066 0.000 0.755 53 E HN 0.368 nan 8.360 nan 0.000 0.451 54 M N 0.199 119.818 119.600 0.031 0.000 2.115 54 M HA -0.234 4.245 4.480 -0.002 0.000 0.258 54 M C 2.483 178.789 176.300 0.010 0.000 1.071 54 M CA 1.572 56.875 55.300 0.004 0.000 1.100 54 M CB -0.715 31.878 32.600 -0.011 0.000 1.292 54 M HN 0.162 nan 8.290 nan 0.000 0.415 55 I N 0.222 120.795 120.570 0.006 0.000 2.182 55 I HA -0.342 3.827 4.170 -0.002 0.000 0.248 55 I C 2.594 178.733 176.117 0.037 0.000 1.073 55 I CA 1.705 63.013 61.300 0.014 0.000 1.335 55 I CB -0.484 37.492 38.000 -0.039 0.000 1.031 55 I HN 0.379 nan 8.210 nan 0.000 0.420 56 E N 1.213 121.440 120.200 0.044 0.000 2.072 56 E HA -0.215 4.134 4.350 -0.002 0.000 0.191 56 E C 1.927 178.542 176.600 0.025 0.000 0.985 56 E CA 1.494 57.920 56.400 0.043 0.000 0.801 56 E CB -0.098 29.634 29.700 0.055 0.000 0.750 56 E HN 0.471 nan 8.360 nan 0.000 0.452 57 E N -0.147 120.062 120.200 0.014 0.000 2.118 57 E HA -0.204 4.145 4.350 -0.002 0.000 0.195 57 E C 2.180 178.776 176.600 -0.007 0.000 0.992 57 E CA 1.418 57.815 56.400 -0.005 0.000 0.804 57 E CB -0.242 29.445 29.700 -0.023 0.000 0.741 57 E HN 0.397 nan 8.360 nan 0.000 0.458 58 M N 0.499 120.104 119.600 0.009 0.000 2.117 58 M HA -0.136 4.342 4.480 -0.002 0.000 0.262 58 M C 2.405 178.746 176.300 0.069 0.000 1.065 58 M CA 1.148 56.465 55.300 0.029 0.000 1.114 58 M CB -0.311 32.344 32.600 0.092 0.000 1.361 58 M HN 0.014 nan 8.290 nan 0.000 0.408 59 V N 0.310 120.263 119.914 0.065 0.000 2.913 59 V HA -0.182 3.937 4.120 -0.002 0.000 0.260 59 V C 2.003 178.105 176.094 0.012 0.000 1.098 59 V CA 1.276 63.610 62.300 0.056 0.000 1.121 59 V CB -0.605 31.242 31.823 0.041 0.000 0.714 59 V HN 0.414 nan 8.190 nan 0.000 0.487 60 I N -0.860 119.707 120.570 -0.005 0.000 2.867 60 I HA -0.047 4.121 4.170 -0.002 0.000 0.265 60 I C 2.102 178.202 176.117 -0.028 0.000 1.162 60 I CA 0.740 62.011 61.300 -0.048 0.000 1.471 60 I CB -0.117 37.871 38.000 -0.020 0.000 1.123 60 I HN 0.226 nan 8.210 nan 0.000 0.440 61 D N 1.265 121.665 120.400 -0.000 0.000 2.097 61 D HA -0.109 4.530 4.640 -0.002 0.000 0.197 61 D C 2.280 178.586 176.300 0.009 0.000 0.984 61 D CA 1.568 55.555 54.000 -0.021 0.000 0.826 61 D CB 0.033 40.779 40.800 -0.089 0.000 0.973 61 D HN 0.298 nan 8.370 nan 0.000 0.460 62 A N 0.945 123.794 122.820 0.049 0.000 1.972 62 A HA -0.188 4.131 4.320 -0.002 0.000 0.219 62 A C 2.091 179.715 177.584 0.067 0.000 1.169 62 A CA 1.385 53.487 52.037 0.109 0.000 0.635 62 A CB -0.353 18.753 19.000 0.175 0.000 0.810 62 A HN 0.088 nan 8.150 nan 0.000 0.446 63 K N -1.447 118.947 120.400 -0.011 0.000 2.211 63 K HA -0.122 4.197 4.320 -0.002 0.000 0.203 63 K C 1.907 178.439 176.600 -0.113 0.000 1.050 63 K CA 1.211 57.446 56.287 -0.087 0.000 0.945 63 K CB -0.138 32.253 32.500 -0.181 0.000 0.732 63 K HN 0.611 nan 8.250 nan 0.000 0.451 64 H N -0.174 118.916 119.070 0.032 0.000 2.384 64 H HA -0.051 4.504 4.556 -0.002 0.000 0.300 64 H C 1.854 177.286 175.328 0.173 0.000 1.057 64 H CA 1.195 57.281 56.048 0.063 0.000 1.370 64 H CB 0.108 29.852 29.762 -0.030 0.000 1.417 64 H HN 0.348 nan 8.280 nan 0.000 0.527 65 E N 0.738 121.112 120.200 0.291 0.000 2.065 65 E HA -0.227 4.122 4.350 -0.002 0.000 0.201 65 E C 2.374 179.123 176.600 0.248 0.000 1.016 65 E CA 1.743 58.356 56.400 0.355 0.000 0.818 65 E CB 0.042 29.895 29.700 0.255 0.000 0.749 65 E HN 0.166 nan 8.360 nan 0.000 0.453 66 S N 0.268 116.071 115.700 0.172 0.000 2.378 66 S HA -0.271 4.198 4.470 -0.002 0.000 0.221 66 S C 1.793 176.468 174.600 0.125 0.000 1.037 66 S CA 2.204 60.480 58.200 0.126 0.000 1.069 66 S CB -0.303 62.948 63.200 0.085 0.000 1.006 66 S HN 0.322 nan 8.310 nan 0.000 0.423 67 K N 0.488 120.963 120.400 0.124 0.000 2.071 67 K HA -0.227 4.092 4.320 -0.002 0.000 0.217 67 K C 2.128 178.805 176.600 0.129 0.000 1.054 67 K CA 1.857 58.218 56.287 0.124 0.000 0.937 67 K CB -0.765 31.829 32.500 0.157 0.000 0.719 67 K HN 0.372 nan 8.250 nan 0.000 0.454 68 L N 1.503 122.831 121.223 0.174 0.000 2.079 68 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 68 L C 1.803 178.713 176.870 0.067 0.000 1.081 68 L CA 1.749 56.658 54.840 0.115 0.000 0.752 68 L CB -0.296 41.848 42.059 0.141 0.000 0.896 68 L HN 0.034 nan 8.230 nan 0.000 0.433 69 S N -0.035 115.722 115.700 0.095 0.000 2.603 69 S HA 0.053 4.522 4.470 -0.002 0.000 0.229 69 S C 0.895 175.536 174.600 0.069 0.000 0.972 69 S CA 0.465 58.713 58.200 0.080 0.000 0.935 69 S CB -0.433 62.827 63.200 0.100 0.000 0.769 69 S HN 0.540 nan 8.310 nan 0.000 0.536 70 N N 0.860 119.600 118.700 0.066 0.000 2.351 70 N HA 0.285 5.024 4.740 -0.002 0.000 0.254 70 N C 0.025 175.565 175.510 0.050 0.000 1.241 70 N CA 0.056 53.141 53.050 0.057 0.000 0.883 70 N CB 0.647 39.169 38.487 0.057 0.000 1.202 70 N HN 0.335 nan 8.380 nan 0.000 0.512 71 L N -0.136 121.113 121.223 0.045 0.000 2.769 71 L HA 0.270 4.609 4.340 -0.002 0.000 0.240 71 L C 0.417 177.313 176.870 0.044 0.000 1.163 71 L CA -0.085 54.778 54.840 0.038 0.000 0.962 71 L CB -0.084 41.989 42.059 0.023 0.000 1.258 71 L HN -0.060 nan 8.230 nan 0.000 0.513 72 K N 0.842 121.271 120.400 0.048 0.000 3.035 72 K HA -0.211 4.108 4.320 -0.002 0.000 0.262 72 K C 0.391 177.029 176.600 0.063 0.000 1.024 72 K CA 1.005 57.325 56.287 0.055 0.000 0.748 72 K CB -1.056 31.476 32.500 0.053 0.000 1.247 72 K HN 0.264 nan 8.250 nan 0.000 0.482 73 T N -1.142 113.446 114.554 0.056 0.000 3.410 73 T HA 0.385 4.734 4.350 -0.002 0.000 0.328 73 T C -2.226 172.513 174.700 0.065 0.000 1.567 73 T CA -1.883 60.252 62.100 0.059 0.000 1.626 73 T CB 0.746 69.625 68.868 0.019 0.000 0.939 73 T HN -0.123 nan 8.240 nan 0.000 0.656 74 P HA -0.033 nan 4.420 nan 0.000 0.217 74 P C 0.837 178.177 177.300 0.066 0.000 1.150 74 P CA 1.097 64.246 63.100 0.081 0.000 0.832 74 P CB 0.156 31.884 31.700 0.047 0.000 0.787 75 H N -1.639 117.448 119.070 0.029 0.000 2.428 75 H HA -0.014 4.541 4.556 -0.001 0.000 0.296 75 H C 1.735 177.092 175.328 0.048 0.000 1.062 75 H CA 0.799 56.878 56.048 0.052 0.000 1.350 75 H CB -0.886 28.891 29.762 0.025 0.000 1.403 75 H HN 0.032 nan 8.280 nan 0.000 0.533 76 L N 0.268 121.523 121.223 0.053 0.000 2.095 76 L HA 0.133 4.472 4.340 -0.002 0.000 0.204 76 L C 2.293 178.964 176.870 -0.332 0.000 1.080 76 L CA 1.515 56.234 54.840 -0.200 0.000 0.759 76 L CB -0.877 40.990 42.059 -0.319 0.000 0.914 76 L HN 0.192 nan 8.230 nan 0.000 0.439 77 A N -0.577 122.133 122.820 -0.183 0.000 1.883 77 A HA -0.281 4.038 4.320 -0.002 0.000 0.217 77 A C 2.300 179.856 177.584 -0.047 0.000 1.186 77 A CA 1.963 53.909 52.037 -0.151 0.000 0.624 77 A CB -1.303 17.677 19.000 -0.034 0.000 0.822 77 A HN 0.569 nan 8.150 nan 0.000 0.444 78 F N 1.075 120.987 119.950 -0.063 0.000 2.216 78 F HA -0.173 4.353 4.527 -0.001 0.000 0.300 78 F C 1.655 177.471 175.800 0.026 0.000 1.085 78 F CA 1.946 59.940 58.000 -0.009 0.000 1.326 78 F CB -0.069 38.919 39.000 -0.021 0.000 1.027 78 F HN 0.227 nan 8.300 nan 0.000 0.497 79 D N 0.039 120.505 120.400 0.110 0.000 2.123 79 D HA -0.158 4.481 4.640 -0.002 0.000 0.200 79 D C 2.389 178.786 176.300 0.163 0.000 0.976 79 D CA 1.479 55.570 54.000 0.151 0.000 0.831 79 D CB -0.664 40.323 40.800 0.312 0.000 0.974 79 D HN 0.375 nan 8.370 nan 0.000 0.469 80 F N 0.407 120.226 119.950 -0.218 0.000 2.146 80 F HA -0.047 4.479 4.527 -0.001 0.000 0.298 80 F C 2.224 177.779 175.800 -0.410 0.000 1.096 80 F CA 0.113 57.888 58.000 -0.375 0.000 1.275 80 F CB -0.025 38.530 39.000 -0.742 0.000 1.008 80 F HN -0.115 nan 8.300 nan 0.000 0.480 81 L N -0.075 121.011 121.223 -0.229 0.000 2.456 81 L HA -0.131 4.208 4.340 -0.002 0.000 0.224 81 L C 2.136 178.500 176.870 -0.843 0.000 1.148 81 L CA 1.497 56.117 54.840 -0.366 0.000 0.825 81 L CB -0.588 41.352 42.059 -0.197 0.000 0.937 81 L HN 0.237 nan 8.230 nan 0.000 0.450 82 T N -5.802 108.338 114.554 -0.690 0.000 2.959 82 T HA 0.007 4.356 4.350 -0.002 0.000 0.254 82 T C 1.544 175.971 174.700 -0.455 0.000 1.003 82 T CA -0.287 61.402 62.100 -0.685 0.000 0.950 82 T CB -0.384 68.169 68.868 -0.524 0.000 1.090 82 T HN 0.124 nan 8.240 nan 0.000 0.503 83 F N 3.738 123.395 119.950 -0.489 0.000 2.111 83 F HA -0.198 4.327 4.527 -0.002 0.000 0.300 83 F C 1.709 177.300 175.800 -0.348 0.000 1.088 83 F CA 1.772 59.508 58.000 -0.440 0.000 1.243 83 F CB -0.338 38.282 39.000 -0.633 0.000 0.996 83 F HN 0.133 nan 8.300 nan 0.000 0.483 84 N N -1.046 117.508 118.700 -0.244 0.000 2.467 84 N HA -0.117 4.622 4.740 -0.002 0.000 0.184 84 N C 0.914 176.354 175.510 -0.116 0.000 1.106 84 N CA 0.599 53.545 53.050 -0.175 0.000 0.892 84 N CB -0.383 38.030 38.487 -0.123 0.000 0.969 84 N HN 0.415 nan 8.380 nan 0.000 0.454 85 W N 1.521 122.674 121.300 -0.246 0.000 3.353 85 W HA 0.242 4.901 4.660 -0.002 0.000 0.304 85 W C 0.236 176.523 176.519 -0.386 0.000 1.273 85 W CA -0.387 56.671 57.345 -0.480 0.000 1.773 85 W CB -0.183 28.767 29.460 -0.850 0.000 1.095 85 W HN -0.112 nan 8.180 nan 0.000 0.676 86 K N -0.324 120.018 120.400 -0.097 0.000 2.281 86 K HA 0.294 4.613 4.320 -0.002 0.000 0.242 86 K C 0.627 177.067 176.600 -0.266 0.000 0.971 86 K CA -0.596 55.590 56.287 -0.170 0.000 0.834 86 K CB 1.360 33.721 32.500 -0.232 0.000 1.181 86 K HN -0.288 nan 8.250 nan 0.000 0.435 87 T N -0.191 114.163 114.554 -0.333 0.000 4.578 87 T HA 0.084 4.433 4.350 -0.002 0.000 0.236 87 T C -0.119 174.206 174.700 -0.624 0.000 1.038 87 T CA -0.072 61.799 62.100 -0.381 0.000 1.067 87 T CB -0.944 67.746 68.868 -0.297 0.000 1.390 87 T HN 0.407 nan 8.240 nan 0.000 1.076 88 H N 0.102 118.872 119.070 -0.499 0.000 2.523 88 H HA 0.399 4.954 4.556 -0.002 0.000 0.345 88 H C -0.147 174.900 175.328 -0.468 0.000 1.261 88 H CA -0.959 54.779 56.048 -0.517 0.000 1.343 88 H CB 0.798 30.197 29.762 -0.606 0.000 1.650 88 H HN 0.417 nan 8.280 nan 0.000 0.591 89 Y N 0.366 120.777 120.300 0.185 0.000 2.658 89 Y HA 0.231 4.780 4.550 -0.002 0.000 0.276 89 Y C -0.154 175.854 175.900 0.179 0.000 1.167 89 Y CA -0.366 57.824 58.100 0.150 0.000 1.230 89 Y CB 0.108 38.652 38.460 0.140 0.000 1.144 89 Y HN 0.357 nan 8.280 nan 0.000 0.529 90 M N -1.526 118.244 119.600 0.283 0.000 2.643 90 M HA 0.564 5.043 4.480 -0.002 0.000 0.276 90 M C -1.146 175.265 176.300 0.185 0.000 1.200 90 M CA -0.956 54.477 55.300 0.221 0.000 0.863 90 M CB 2.003 34.771 32.600 0.280 0.000 1.711 90 M HN -0.106 nan 8.290 nan 0.000 0.492 91 T N 0.343 114.923 114.554 0.043 0.000 2.855 91 T HA 0.726 5.075 4.350 -0.002 0.000 0.281 91 T C -0.891 173.630 174.700 -0.298 0.000 1.007 91 T CA -0.808 61.287 62.100 -0.008 0.000 1.009 91 T CB 1.815 70.692 68.868 0.015 0.000 0.983 91 T HN 0.781 nan 8.240 nan 0.000 0.455 92 L N 1.914 122.942 121.223 -0.324 0.000 2.307 92 L HA 0.679 5.018 4.340 -0.002 0.000 0.282 92 L C -0.619 176.030 176.870 -0.368 0.000 1.051 92 L CA -0.058 54.444 54.840 -0.565 0.000 0.804 92 L CB 0.938 42.448 42.059 -0.916 0.000 1.197 92 L HN 0.666 nan 8.230 nan 0.000 0.431 93 E N 4.619 124.591 120.200 -0.379 0.000 2.260 93 E HA 0.312 4.661 4.350 -0.002 0.000 0.266 93 E C -1.741 174.729 176.600 -0.218 0.000 0.887 93 E CA -0.258 55.996 56.400 -0.242 0.000 0.777 93 E CB 1.812 31.480 29.700 -0.052 0.000 1.205 93 E HN 0.554 nan 8.360 nan 0.000 0.414 94 Y N -0.145 120.018 120.300 -0.228 0.000 2.536 94 Y HA 0.738 5.287 4.550 -0.001 0.000 0.347 94 Y C -0.249 175.525 175.900 -0.209 0.000 1.000 94 Y CA -1.136 56.848 58.100 -0.193 0.000 1.051 94 Y CB 1.495 39.892 38.460 -0.106 0.000 1.259 94 Y HN 0.320 nan 8.280 nan 0.000 0.468 95 E N 0.684 120.800 120.200 -0.140 0.000 2.390 95 E HA 0.668 5.017 4.350 -0.002 0.000 0.277 95 E C -2.068 174.417 176.600 -0.191 0.000 0.939 95 E CA -1.313 54.735 56.400 -0.586 0.000 0.769 95 E CB 2.642 31.802 29.700 -0.901 0.000 1.251 95 E HN 0.476 nan 8.360 nan 0.000 0.450 96 V N 2.911 122.776 119.914 -0.081 0.000 2.347 96 V HA 0.275 4.394 4.120 -0.002 0.000 0.280 96 V C -0.408 175.785 176.094 0.165 0.000 1.021 96 V CA -0.630 61.755 62.300 0.142 0.000 0.847 96 V CB 0.831 32.794 31.823 0.234 0.000 0.990 96 V HN 0.546 nan 8.190 nan 0.000 0.444 97 L N 5.578 126.866 121.223 0.109 0.000 2.257 97 L HA 0.880 5.219 4.340 -0.002 0.000 0.290 97 L C 0.746 177.673 176.870 0.094 0.000 1.044 97 L CA 0.050 54.951 54.840 0.101 0.000 0.810 97 L CB 0.960 43.063 42.059 0.073 0.000 1.193 97 L HN 0.893 nan 8.230 nan 0.000 0.425 98 G N 2.474 111.324 108.800 0.084 0.000 2.479 98 G HA2 -0.108 3.851 3.960 -0.002 0.000 0.686 98 G HA3 -0.108 3.851 3.960 -0.002 0.000 0.686 98 G C -0.925 174.010 174.900 0.059 0.000 1.295 98 G CA -0.897 44.241 45.100 0.063 0.000 0.922 98 G HN 0.537 nan 8.290 nan 0.000 0.582 99 E N -1.061 119.164 120.200 0.043 0.000 2.391 99 E HA 0.386 4.735 4.350 -0.002 0.000 0.255 99 E C 0.277 176.902 176.600 0.041 0.000 1.187 99 E CA -0.582 55.842 56.400 0.039 0.000 0.941 99 E CB 0.721 30.438 29.700 0.028 0.000 1.010 99 E HN 0.342 nan 8.360 nan 0.000 0.458 100 I N 2.231 122.825 120.570 0.040 0.000 2.533 100 I HA 0.036 4.205 4.170 -0.002 0.000 0.284 100 I C 0.470 176.607 176.117 0.033 0.000 1.109 100 I CA 0.905 62.230 61.300 0.041 0.000 1.412 100 I CB 0.232 38.257 38.000 0.043 0.000 1.396 100 I HN 0.313 nan 8.210 nan 0.000 0.543 101 K N 3.300 123.718 120.400 0.030 0.000 2.378 101 K HA 0.339 4.658 4.320 -0.002 0.000 0.244 101 K C -0.886 175.734 176.600 0.034 0.000 1.039 101 K CA -0.846 55.457 56.287 0.027 0.000 0.863 101 K CB 1.311 33.819 32.500 0.014 0.000 1.326 101 K HN 0.421 nan 8.250 nan 0.000 0.460 102 D N 2.497 122.922 120.400 0.041 0.000 2.518 102 D HA 0.148 4.787 4.640 -0.002 0.000 0.230 102 D C -0.030 176.317 176.300 0.078 0.000 1.138 102 D CA -0.061 53.971 54.000 0.054 0.000 0.964 102 D CB 0.165 40.996 40.800 0.052 0.000 1.011 102 D HN 0.392 nan 8.370 nan 0.000 0.517 103 L N 2.362 123.631 121.223 0.077 0.000 2.688 103 L HA 0.014 4.353 4.340 -0.002 0.000 0.234 103 L C 2.254 179.236 176.870 0.187 0.000 1.192 103 L CA -0.123 54.797 54.840 0.135 0.000 0.984 103 L CB -0.252 41.825 42.059 0.031 0.000 1.232 103 L HN 0.244 nan 8.230 nan 0.000 0.465 104 S N 0.403 116.175 115.700 0.120 0.000 2.402 104 S HA -0.242 4.227 4.470 -0.002 0.000 0.233 104 S C 2.003 176.640 174.600 0.062 0.000 1.030 104 S CA 1.046 59.295 58.200 0.082 0.000 1.003 104 S CB -0.213 63.021 63.200 0.057 0.000 0.813 104 S HN 0.441 nan 8.310 nan 0.000 0.477 105 A N -0.582 122.286 122.820 0.080 0.000 2.239 105 A HA 0.241 4.560 4.320 -0.002 0.000 0.209 105 A C 1.220 178.649 177.584 -0.257 0.000 1.171 105 A CA 0.562 52.556 52.037 -0.072 0.000 0.768 105 A CB -0.619 18.329 19.000 -0.086 0.000 0.790 105 A HN 0.697 nan 8.150 nan 0.000 0.478 106 Y N -2.389 117.901 120.300 -0.017 0.000 2.471 106 Y HA 0.084 4.634 4.550 -0.000 0.000 0.249 106 Y C 1.655 177.535 175.900 -0.032 0.000 1.116 106 Y CA -0.447 57.641 58.100 -0.020 0.000 1.240 106 Y CB 0.253 38.703 38.460 -0.017 0.000 1.251 106 Y HN 0.295 nan 8.280 nan 0.000 0.527 107 D N 0.684 121.135 120.400 0.085 0.000 2.205 107 D HA -0.223 4.415 4.640 -0.002 0.000 0.190 107 D C 1.835 178.130 176.300 -0.008 0.000 1.002 107 D CA 2.041 56.059 54.000 0.030 0.000 0.848 107 D CB 0.249 41.057 40.800 0.014 0.000 0.975 107 D HN 0.182 nan 8.370 nan 0.000 0.449 108 Q N 0.320 120.079 119.800 -0.068 0.000 2.061 108 Q HA -0.156 4.183 4.340 -0.002 0.000 0.204 108 Q C 2.297 178.299 176.000 0.003 0.000 0.984 108 Q CA 1.064 56.827 55.803 -0.067 0.000 0.846 108 Q CB -0.499 28.173 28.738 -0.111 0.000 0.902 108 Q HN 0.436 nan 8.270 nan 0.000 0.421 109 K N 0.545 120.954 120.400 0.016 0.000 2.034 109 K HA -0.164 4.155 4.320 -0.002 0.000 0.214 109 K C 2.282 178.932 176.600 0.082 0.000 1.051 109 K CA 1.227 57.556 56.287 0.069 0.000 0.931 109 K CB -0.188 32.357 32.500 0.075 0.000 0.715 109 K HN 0.099 nan 8.250 nan 0.000 0.446 110 L N 0.135 121.398 121.223 0.067 0.000 1.955 110 L HA -0.215 4.124 4.340 -0.002 0.000 0.213 110 L C 2.641 179.506 176.870 -0.009 0.000 1.072 110 L CA 1.422 56.271 54.840 0.015 0.000 0.755 110 L CB -0.817 41.233 42.059 -0.015 0.000 0.888 110 L HN 0.332 nan 8.230 nan 0.000 0.432 111 A N -0.258 122.561 122.820 -0.003 0.000 1.971 111 A HA -0.307 4.012 4.320 -0.002 0.000 0.222 111 A C 2.368 179.997 177.584 0.076 0.000 1.182 111 A CA 2.326 54.385 52.037 0.036 0.000 0.649 111 A CB -0.543 18.500 19.000 0.072 0.000 0.818 111 A HN 0.376 nan 8.150 nan 0.000 0.458 112 K N -1.370 119.069 120.400 0.066 0.000 2.044 112 K HA -0.032 4.286 4.320 -0.002 0.000 0.204 112 K C 1.988 178.609 176.600 0.036 0.000 1.049 112 K CA 1.156 57.495 56.287 0.088 0.000 0.945 112 K CB -0.316 32.259 32.500 0.125 0.000 0.724 112 K HN 0.404 nan 8.250 nan 0.000 0.440 113 L N 1.262 122.466 121.223 -0.032 0.000 2.042 113 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 113 L C 2.005 178.720 176.870 -0.259 0.000 1.076 113 L CA 1.789 56.433 54.840 -0.326 0.000 0.749 113 L CB -0.438 41.446 42.059 -0.291 0.000 0.893 113 L HN 0.190 nan 8.230 nan 0.000 0.432 114 M N -0.817 118.698 119.600 -0.141 0.000 2.159 114 M HA -0.162 4.317 4.480 -0.002 0.000 0.263 114 M C 2.469 178.731 176.300 -0.064 0.000 1.063 114 M CA 1.437 56.611 55.300 -0.211 0.000 1.110 114 M CB -1.121 31.445 32.600 -0.058 0.000 1.374 114 M HN 0.308 nan 8.290 nan 0.000 0.411 115 R N 0.464 121.044 120.500 0.133 0.000 2.073 115 R HA -0.150 4.189 4.340 -0.002 0.000 0.234 115 R C 2.595 178.911 176.300 0.027 0.000 1.134 115 R CA 2.310 58.543 56.100 0.221 0.000 0.952 115 R CB -0.335 30.045 30.300 0.134 0.000 0.850 115 R HN 0.426 nan 8.270 nan 0.000 0.433 116 K N 0.897 121.248 120.400 -0.082 0.000 2.026 116 K HA -0.102 4.217 4.320 -0.002 0.000 0.208 116 K C 1.991 178.617 176.600 0.043 0.000 1.048 116 K CA 1.641 57.854 56.287 -0.123 0.000 0.929 116 K CB -1.005 31.457 32.500 -0.062 0.000 0.713 116 K HN 0.166 nan 8.250 nan 0.000 0.439 117 L N -1.161 120.073 121.223 0.018 0.000 2.056 117 L HA -0.020 4.319 4.340 -0.002 0.000 0.207 117 L C 2.669 179.790 176.870 0.419 0.000 1.078 117 L CA 0.954 55.900 54.840 0.178 0.000 0.749 117 L CB -0.432 41.648 42.059 0.034 0.000 0.901 117 L HN 0.255 nan 8.230 nan 0.000 0.433 118 F N 0.287 120.411 119.950 0.290 0.000 2.126 118 F HA -0.260 4.266 4.527 -0.002 0.000 0.299 118 F C 2.720 178.801 175.800 0.470 0.000 1.096 118 F CA 1.852 60.062 58.000 0.351 0.000 1.255 118 F CB -0.882 38.288 39.000 0.283 0.000 0.997 118 F HN 0.353 nan 8.300 nan 0.000 0.479 119 H N -2.062 117.289 119.070 0.467 0.000 2.525 119 H HA 0.127 4.682 4.556 -0.002 0.000 0.275 119 H C 2.052 177.503 175.328 0.205 0.000 0.984 119 H CA 0.473 56.720 56.048 0.332 0.000 1.264 119 H CB -0.456 29.453 29.762 0.244 0.000 1.432 119 H HN 0.241 nan 8.280 nan 0.000 0.549 120 L N 0.057 121.554 121.223 0.456 0.000 2.042 120 L HA -0.173 4.166 4.340 -0.002 0.000 0.210 120 L C 2.068 178.815 176.870 -0.205 0.000 1.076 120 L CA 1.269 56.097 54.840 -0.021 0.000 0.749 120 L CB -0.486 41.517 42.059 -0.094 0.000 0.893 120 L HN 0.227 nan 8.230 nan 0.000 0.432 121 F N 0.169 120.231 119.950 0.187 0.000 2.113 121 F HA -0.210 4.316 4.527 -0.002 0.000 0.297 121 F C 2.137 178.077 175.800 0.234 0.000 1.103 121 F CA 1.385 59.552 58.000 0.278 0.000 1.248 121 F CB -0.290 38.941 39.000 0.384 0.000 0.999 121 F HN 0.098 nan 8.300 nan 0.000 0.475 122 D N 0.241 120.935 120.400 0.490 0.000 2.346 122 D HA -0.058 4.580 4.640 -0.002 0.000 0.248 122 D C 0.536 176.984 176.300 0.247 0.000 1.173 122 D CA 0.475 54.729 54.000 0.422 0.000 0.878 122 D CB -0.299 40.781 40.800 0.468 0.000 0.919 122 D HN 0.536 nan 8.370 nan 0.000 0.513 123 Q N -1.705 118.165 119.800 0.117 0.000 2.147 123 Q HA 0.480 4.819 4.340 -0.002 0.000 0.287 123 Q C -0.055 175.900 176.000 -0.075 0.000 0.863 123 Q CA -0.379 55.419 55.803 -0.008 0.000 1.073 123 Q CB 0.913 29.596 28.738 -0.090 0.000 1.298 123 Q HN -0.026 nan 8.270 nan 0.000 0.411 124 A N -0.035 122.790 122.820 0.009 0.000 1.998 124 A HA 0.318 4.637 4.320 -0.002 0.000 0.180 124 A C 0.389 178.122 177.584 0.248 0.000 1.858 124 A CA 0.636 52.704 52.037 0.053 0.000 1.403 124 A CB 0.238 19.155 19.000 -0.139 0.000 1.550 124 A HN 0.589 nan 8.150 nan 0.000 0.385 125 V N 0.930 120.968 119.914 0.207 0.000 2.686 125 V HA 0.601 4.720 4.120 -0.002 0.000 0.295 125 V C 0.577 176.709 176.094 0.064 0.000 1.055 125 V CA -0.029 62.347 62.300 0.126 0.000 1.050 125 V CB 0.992 32.970 31.823 0.257 0.000 0.984 125 V HN 0.789 nan 8.190 nan 0.000 0.482 126 S N 3.883 119.601 115.700 0.031 0.000 2.589 126 S HA 0.331 4.800 4.470 -0.002 0.000 0.265 126 S C 0.696 175.280 174.600 -0.025 0.000 1.342 126 S CA -0.103 58.098 58.200 0.000 0.000 1.005 126 S CB 0.619 63.827 63.200 0.013 0.000 0.909 126 S HN 0.861 nan 8.310 nan 0.000 0.555 127 R N 0.422 120.873 120.500 -0.081 0.000 2.509 127 R HA 0.255 4.594 4.340 -0.002 0.000 0.300 127 R C 1.233 177.527 176.300 -0.010 0.000 0.985 127 R CA -0.195 55.839 56.100 -0.111 0.000 1.092 127 R CB 0.228 30.324 30.300 -0.340 0.000 1.237 127 R HN 0.707 nan 8.270 nan 0.000 0.546 128 E N 0.996 121.200 120.200 0.007 0.000 2.330 128 E HA 0.034 4.383 4.350 -0.002 0.000 0.200 128 E C -0.073 176.548 176.600 0.035 0.000 0.922 128 E CA 0.315 56.729 56.400 0.024 0.000 0.935 128 E CB 0.544 30.254 29.700 0.018 0.000 0.917 128 E HN 0.159 nan 8.360 nan 0.000 0.491 129 S N 0.801 116.520 115.700 0.033 0.000 2.585 129 S HA 0.120 4.589 4.470 -0.002 0.000 0.273 129 S C 0.267 174.886 174.600 0.033 0.000 1.339 129 S CA -0.578 57.638 58.200 0.027 0.000 1.028 129 S CB 1.324 64.531 63.200 0.012 0.000 0.906 129 S HN 0.209 nan 8.310 nan 0.000 0.528 130 E N 1.701 121.911 120.200 0.016 0.000 1.941 130 E HA 0.081 4.429 4.350 -0.002 0.000 0.275 130 E C -0.792 175.798 176.600 -0.016 0.000 1.113 130 E CA -0.495 55.918 56.400 0.022 0.000 0.878 130 E CB -0.054 29.659 29.700 0.021 0.000 1.070 130 E HN 0.501 nan 8.360 nan 0.000 0.399 131 N N 3.581 122.278 118.700 -0.004 0.000 2.444 131 N HA 0.096 4.835 4.740 -0.002 0.000 0.271 131 N C -0.878 174.565 175.510 -0.111 0.000 1.069 131 N CA -0.130 52.851 53.050 -0.116 0.000 0.965 131 N CB 0.956 39.496 38.487 0.089 0.000 1.092 131 N HN 0.557 nan 8.380 nan 0.000 0.476 132 H N 2.656 121.469 119.070 -0.428 0.000 2.600 132 H HA 0.401 4.956 4.556 -0.002 0.000 0.357 132 H C -1.374 173.726 175.328 -0.380 0.000 1.106 132 H CA -0.573 55.294 56.048 -0.300 0.000 1.193 132 H CB 1.689 31.325 29.762 -0.209 0.000 1.594 132 H HN 0.340 nan 8.280 nan 0.000 0.526 133 L N 4.537 125.313 121.223 -0.745 0.000 2.409 133 L HA 0.357 4.696 4.340 -0.002 0.000 0.272 133 L C -1.073 175.461 176.870 -0.560 0.000 0.980 133 L CA -0.398 54.163 54.840 -0.467 0.000 0.826 133 L CB 2.074 43.898 42.059 -0.391 0.000 1.268 133 L HN 0.634 nan 8.230 nan 0.000 0.407 134 T N 4.061 118.454 114.554 -0.269 0.000 2.770 134 T HA 0.477 4.826 4.350 -0.002 0.000 0.283 134 T C -0.306 174.297 174.700 -0.160 0.000 0.988 134 T CA -0.288 61.701 62.100 -0.186 0.000 0.957 134 T CB 1.791 70.644 68.868 -0.025 0.000 0.930 134 T HN 0.306 nan 8.240 nan 0.000 0.443 135 V N 3.403 123.208 119.914 -0.180 0.000 2.435 135 V HA 0.522 4.641 4.120 -0.002 0.000 0.290 135 V C -0.016 176.090 176.094 0.020 0.000 1.030 135 V CA -0.676 61.562 62.300 -0.103 0.000 0.881 135 V CB 1.833 33.538 31.823 -0.196 0.000 0.983 135 V HN 0.943 nan 8.190 nan 0.000 0.445 136 S N 5.253 121.002 115.700 0.081 0.000 2.498 136 S HA 0.577 5.046 4.470 -0.002 0.000 0.317 136 S C -0.679 174.033 174.600 0.187 0.000 1.090 136 S CA -0.401 57.868 58.200 0.116 0.000 1.089 136 S CB 1.395 64.647 63.200 0.085 0.000 0.997 136 S HN 0.577 nan 8.310 nan 0.000 0.470 137 L N 4.210 125.517 121.223 0.140 0.000 2.272 137 L HA 0.404 4.743 4.340 -0.002 0.000 0.284 137 L C -0.035 176.899 176.870 0.105 0.000 1.045 137 L CA 0.030 54.931 54.840 0.102 0.000 0.842 137 L CB 0.896 42.998 42.059 0.072 0.000 1.224 137 L HN 0.682 nan 8.230 nan 0.000 0.430 138 Q N 2.043 121.920 119.800 0.128 0.000 2.294 138 Q HA 0.212 4.551 4.340 -0.002 0.000 0.257 138 Q C 0.538 176.577 176.000 0.065 0.000 0.955 138 Q CA 0.236 56.123 55.803 0.139 0.000 0.936 138 Q CB 1.126 30.021 28.738 0.262 0.000 1.188 138 Q HN 0.809 nan 8.270 nan 0.000 0.420 139 T N -0.488 114.100 114.554 0.056 0.000 3.069 139 T HA 0.033 4.382 4.350 -0.002 0.000 0.252 139 T C 0.231 174.952 174.700 0.035 0.000 1.053 139 T CA 0.145 62.257 62.100 0.021 0.000 0.964 139 T CB 0.158 69.038 68.868 0.019 0.000 1.005 139 T HN 0.658 nan 8.240 nan 0.000 0.532 140 D N -0.085 120.354 120.400 0.064 0.000 2.670 140 D HA 0.114 4.753 4.640 -0.002 0.000 0.255 140 D C -0.092 176.245 176.300 0.060 0.000 1.286 140 D CA -0.592 53.438 54.000 0.051 0.000 0.830 140 D CB -0.956 39.866 40.800 0.037 0.000 1.065 140 D HN 0.486 nan 8.370 nan 0.000 0.486 141 H N 1.917 120.997 119.070 0.015 0.000 2.683 141 H HA 0.184 4.739 4.556 -0.002 0.000 0.339 141 H C -1.152 174.182 175.328 0.010 0.000 1.081 141 H CA -0.934 55.126 56.048 0.020 0.000 1.432 141 H CB 1.500 31.270 29.762 0.012 0.000 1.462 141 H HN -0.178 nan 8.280 nan 0.000 0.557 142 P HA -0.078 nan 4.420 nan 0.000 0.229 142 P C 0.285 177.570 177.300 -0.025 0.000 1.160 142 P CA 1.078 64.060 63.100 -0.197 0.000 0.777 142 P CB 0.654 32.205 31.700 -0.250 0.000 0.814 143 D N -1.339 119.176 120.400 0.191 0.000 2.531 143 D HA 0.026 4.665 4.640 -0.002 0.000 0.263 143 D C 0.657 177.090 176.300 0.223 0.000 1.057 143 D CA 0.330 54.472 54.000 0.237 0.000 0.909 143 D CB 0.549 41.512 40.800 0.271 0.000 1.236 143 D HN -0.122 nan 8.370 nan 0.000 0.494 144 R N 0.343 121.036 120.500 0.322 0.000 2.758 144 R HA 0.417 4.756 4.340 -0.002 0.000 0.265 144 R C 0.273 176.615 176.300 0.070 0.000 1.016 144 R CA -0.501 55.637 56.100 0.063 0.000 1.040 144 R CB 0.454 30.667 30.300 -0.145 0.000 1.152 144 R HN -0.052 nan 8.270 nan 0.000 0.503 145 Q N -0.017 119.782 119.800 -0.002 0.000 2.424 145 Q HA 0.362 4.701 4.340 -0.002 0.000 0.204 145 Q C -0.356 175.562 176.000 -0.137 0.000 0.933 145 Q CA 0.580 56.354 55.803 -0.047 0.000 0.929 145 Q CB 0.430 29.137 28.738 -0.052 0.000 1.037 145 Q HN 0.401 nan 8.270 nan 0.000 0.511 146 L N 0.951 122.088 121.223 -0.142 0.000 3.055 146 L HA 0.293 4.632 4.340 -0.002 0.000 0.261 146 L C -1.633 175.128 176.870 -0.181 0.000 0.939 146 L CA -0.453 54.280 54.840 -0.179 0.000 1.091 146 L CB 1.189 43.049 42.059 -0.331 0.000 1.690 146 L HN 0.027 nan 8.230 nan 0.000 0.520 147 I N 1.421 121.877 120.570 -0.191 0.000 2.603 147 I HA 0.556 4.725 4.170 -0.002 0.000 0.300 147 I C -1.499 174.409 176.117 -0.349 0.000 1.017 147 I CA -0.844 60.258 61.300 -0.330 0.000 1.098 147 I CB 2.256 39.954 38.000 -0.503 0.000 1.279 147 I HN 0.393 nan 8.210 nan 0.000 0.437 148 L N 5.603 126.597 121.223 -0.382 0.000 2.322 148 L HA 0.514 4.853 4.340 -0.002 0.000 0.281 148 L C -1.314 175.341 176.870 -0.358 0.000 1.014 148 L CA -0.461 54.228 54.840 -0.252 0.000 0.815 148 L CB 1.671 43.641 42.059 -0.148 0.000 1.247 148 L HN 0.621 nan 8.230 nan 0.000 0.421 149 Y N 4.261 124.527 120.300 -0.057 0.000 2.364 149 Y HA 0.541 5.091 4.550 -0.001 0.000 0.340 149 Y C -0.362 175.486 175.900 -0.087 0.000 0.975 149 Y CA -0.734 57.325 58.100 -0.067 0.000 1.089 149 Y CB 1.952 40.382 38.460 -0.050 0.000 1.192 149 Y HN 0.333 nan 8.280 nan 0.000 0.454 150 L N 3.928 125.175 121.223 0.040 0.000 2.349 150 L HA 0.448 4.787 4.340 -0.002 0.000 0.278 150 L C -0.971 175.896 176.870 -0.004 0.000 0.996 150 L CA -0.335 54.484 54.840 -0.034 0.000 0.825 150 L CB 1.490 43.495 42.059 -0.090 0.000 1.243 150 L HN 0.551 nan 8.230 nan 0.000 0.412 151 D N 2.749 123.152 120.400 0.005 0.000 2.425 151 D HA 0.368 5.007 4.640 -0.002 0.000 0.240 151 D C -1.426 174.940 176.300 0.110 0.000 1.080 151 D CA -0.080 53.955 54.000 0.058 0.000 0.836 151 D CB 1.712 42.530 40.800 0.030 0.000 1.125 151 D HN 0.183 nan 8.370 nan 0.000 0.525 152 F N 2.899 122.868 119.950 0.032 0.000 2.538 152 F HA 0.503 5.029 4.527 -0.002 0.000 0.325 152 F C -1.141 174.770 175.800 0.185 0.000 1.066 152 F CA -0.695 57.342 58.000 0.062 0.000 0.946 152 F CB 1.698 40.767 39.000 0.115 0.000 1.199 152 F HN 0.331 nan 8.300 nan 0.000 0.473 153 H N 2.752 121.398 119.070 -0.706 0.000 2.856 153 H HA 0.686 5.240 4.556 -0.002 0.000 0.355 153 H C -0.381 174.508 175.328 -0.732 0.000 1.079 153 H CA 0.028 55.844 56.048 -0.387 0.000 1.240 153 H CB 1.692 31.330 29.762 -0.206 0.000 1.701 153 H HN 0.911 nan 8.280 nan 0.000 0.527 154 G N 2.230 110.564 108.800 -0.777 0.000 2.520 154 G HA2 0.497 4.456 3.960 -0.002 0.000 0.067 154 G HA3 0.497 4.456 3.960 -0.002 0.000 0.067 154 G C -1.371 173.449 174.900 -0.134 0.000 0.977 154 G CA -0.004 44.821 45.100 -0.458 0.000 1.152 154 G HN 1.194 nan 8.290 nan 0.000 0.479 155 A N -0.924 121.834 122.820 -0.104 0.000 2.566 155 A HA 0.767 5.086 4.320 -0.002 0.000 0.297 155 A C -1.912 175.537 177.584 -0.225 0.000 1.059 155 A CA -0.482 51.497 52.037 -0.097 0.000 0.691 155 A CB 1.038 20.043 19.000 0.009 0.000 1.282 155 A HN 0.970 nan 8.150 nan 0.000 0.401 156 F N 1.266 121.280 119.950 0.106 0.000 2.458 156 F HA 0.606 5.131 4.527 -0.002 0.000 0.336 156 F C 1.163 176.981 175.800 0.030 0.000 1.114 156 F CA 0.321 58.370 58.000 0.081 0.000 0.987 156 F CB 2.292 41.334 39.000 0.070 0.000 1.130 156 F HN 0.751 nan 8.300 nan 0.000 0.458 157 A N 1.235 124.163 122.820 0.181 0.000 1.901 157 A HA 0.039 4.358 4.320 -0.002 0.000 0.210 157 A C 0.478 178.106 177.584 0.073 0.000 1.208 157 A CA 0.869 52.956 52.037 0.084 0.000 0.644 157 A CB -0.183 18.833 19.000 0.027 0.000 0.863 157 A HN 0.617 nan 8.150 nan 0.000 0.454 158 D N -0.823 119.621 120.400 0.072 0.000 2.517 158 D HA 0.280 4.919 4.640 -0.002 0.000 0.301 158 D C -1.922 174.377 176.300 -0.003 0.000 1.202 158 D CA -1.931 52.074 54.000 0.009 0.000 0.910 158 D CB 1.027 41.801 40.800 -0.042 0.000 1.021 158 D HN 0.096 nan 8.370 nan 0.000 0.499 159 P HA -0.120 nan 4.420 nan 0.000 0.225 159 P C 0.984 178.239 177.300 -0.074 0.000 1.148 159 P CA 0.556 63.618 63.100 -0.063 0.000 0.779 159 P CB 0.054 31.682 31.700 -0.120 0.000 0.780 160 S N -0.971 114.684 115.700 -0.075 0.000 2.660 160 S HA 0.175 4.644 4.470 -0.002 0.000 0.228 160 S C 1.823 176.347 174.600 -0.127 0.000 0.966 160 S CA 0.463 58.613 58.200 -0.084 0.000 0.940 160 S CB -0.835 62.326 63.200 -0.066 0.000 0.773 160 S HN 0.112 nan 8.310 nan 0.000 0.535 161 A N 0.689 123.381 122.820 -0.213 0.000 2.072 161 A HA 0.375 4.694 4.320 -0.002 0.000 0.216 161 A C 1.273 178.626 177.584 -0.385 0.000 1.156 161 A CA 0.214 52.056 52.037 -0.324 0.000 0.701 161 A CB -0.650 18.085 19.000 -0.442 0.000 0.816 161 A HN 0.553 nan 8.150 nan 0.000 0.458 162 F N 0.741 120.572 119.950 -0.199 0.000 2.804 162 F HA 0.027 4.553 4.527 -0.002 0.000 0.303 162 F C 1.504 177.111 175.800 -0.323 0.000 1.154 162 F CA -0.043 57.801 58.000 -0.261 0.000 1.401 162 F CB -0.146 38.687 39.000 -0.277 0.000 1.106 162 F HN 0.172 nan 8.300 nan 0.000 0.568 163 D N 0.559 120.893 120.400 -0.111 0.000 2.108 163 D HA -0.249 4.390 4.640 -0.002 0.000 0.190 163 D C 2.179 178.405 176.300 -0.123 0.000 0.995 163 D CA 1.669 55.593 54.000 -0.126 0.000 0.834 163 D CB -0.535 40.207 40.800 -0.097 0.000 0.967 163 D HN 0.215 nan 8.370 nan 0.000 0.446 164 D N 0.877 121.224 120.400 -0.088 0.000 2.177 164 D HA -0.199 4.440 4.640 -0.002 0.000 0.189 164 D C 2.239 178.501 176.300 -0.062 0.000 1.002 164 D CA 1.033 54.998 54.000 -0.059 0.000 0.845 164 D CB -0.424 40.359 40.800 -0.029 0.000 0.960 164 D HN 0.306 nan 8.370 nan 0.000 0.447 165 I N -0.172 120.365 120.570 -0.055 0.000 2.850 165 I HA -0.202 3.966 4.170 -0.002 0.000 0.266 165 I C 2.301 178.317 176.117 -0.168 0.000 1.257 165 I CA 0.731 62.005 61.300 -0.044 0.000 1.465 165 I CB -0.014 38.012 38.000 0.043 0.000 1.091 165 I HN -0.020 nan 8.210 nan 0.000 0.467 166 R N 0.507 120.836 120.500 -0.285 0.000 2.052 166 R HA 0.032 4.371 4.340 -0.002 0.000 0.226 166 R C 0.600 176.797 176.300 -0.171 0.000 1.145 166 R CA 0.843 56.731 56.100 -0.354 0.000 0.952 166 R CB -0.241 29.809 30.300 -0.415 0.000 0.847 166 R HN 0.429 nan 8.270 nan 0.000 0.431 167 Q N 0.886 120.612 119.800 -0.124 0.000 2.425 167 Q HA 0.280 4.619 4.340 -0.002 0.000 0.254 167 Q C -1.510 174.456 176.000 -0.056 0.000 1.032 167 Q CA -0.054 55.704 55.803 -0.074 0.000 0.798 167 Q CB 1.099 29.798 28.738 -0.065 0.000 1.210 167 Q HN 0.261 nan 8.270 nan 0.000 0.491 168 N N 0.841 119.518 118.700 -0.039 0.000 4.236 168 N HA -0.083 4.656 4.740 -0.002 0.000 0.315 168 N C -0.725 174.781 175.510 -0.007 0.000 2.222 168 N CA -0.148 52.889 53.050 -0.021 0.000 2.756 168 N CB -0.263 38.211 38.487 -0.021 0.000 0.351 168 N HN 0.669 nan 8.380 nan 0.000 0.544 169 G N 0.741 109.551 108.800 0.016 0.000 2.829 169 G HA2 0.493 4.452 3.960 -0.002 0.000 0.173 169 G HA3 0.493 4.452 3.960 -0.002 0.000 0.173 169 G C -1.255 173.720 174.900 0.126 0.000 1.476 169 G CA 0.046 45.183 45.100 0.062 0.000 1.072 169 G HN 0.566 nan 8.290 nan 0.000 0.577 170 Y N 0.084 120.392 120.300 0.012 0.000 2.354 170 Y HA 0.450 4.999 4.550 -0.001 0.000 0.330 170 Y C 0.529 176.438 175.900 0.014 0.000 1.011 170 Y CA -0.486 57.626 58.100 0.019 0.000 1.099 170 Y CB 0.950 39.432 38.460 0.037 0.000 1.179 170 Y HN 0.947 nan 8.280 nan 0.000 0.442 171 E N 1.773 121.712 120.200 -0.436 0.000 3.611 171 E HA -0.323 4.026 4.350 -0.002 0.000 0.285 171 E C -0.448 176.111 176.600 -0.068 0.000 1.520 171 E CA 1.794 58.012 56.400 -0.305 0.000 2.203 171 E CB -0.202 29.237 29.700 -0.436 0.000 2.008 171 E HN 0.923 nan 8.360 nan 0.000 0.455 172 D N 0.674 121.056 120.400 -0.029 0.000 3.060 172 D HA 0.143 4.782 4.640 -0.002 0.000 0.245 172 D C 0.039 176.376 176.300 0.062 0.000 1.274 172 D CA 0.098 54.106 54.000 0.013 0.000 0.864 172 D CB -0.450 40.350 40.800 0.000 0.000 1.073 172 D HN 0.265 nan 8.370 nan 0.000 0.473 173 V N -1.828 118.148 119.914 0.103 0.000 2.448 173 V HA 0.416 4.535 4.120 -0.002 0.000 0.295 173 V C -0.684 175.455 176.094 0.074 0.000 1.025 173 V CA -1.087 61.279 62.300 0.110 0.000 0.859 173 V CB 1.827 33.757 31.823 0.178 0.000 0.988 173 V HN -0.088 nan 8.190 nan 0.000 0.431 174 D N 4.807 125.227 120.400 0.033 0.000 2.352 174 D HA 0.264 4.903 4.640 -0.002 0.000 0.245 174 D C 0.183 176.487 176.300 0.008 0.000 1.224 174 D CA -0.166 53.843 54.000 0.016 0.000 0.879 174 D CB 0.519 41.316 40.800 -0.005 0.000 1.057 174 D HN 0.662 nan 8.370 nan 0.000 0.491 175 I N 5.556 126.147 120.570 0.036 0.000 2.372 175 I HA -0.030 4.139 4.170 -0.002 0.000 0.298 175 I C 1.444 177.580 176.117 0.032 0.000 1.137 175 I CA -0.105 61.224 61.300 0.048 0.000 1.314 175 I CB 0.474 38.535 38.000 0.101 0.000 1.444 175 I HN 0.459 nan 8.210 nan 0.000 0.541 176 M N 4.433 124.029 119.600 -0.006 0.000 2.254 176 M HA -0.009 4.469 4.480 -0.002 0.000 0.265 176 M C 0.997 177.309 176.300 0.019 0.000 1.066 176 M CA 1.461 56.755 55.300 -0.010 0.000 1.123 176 M CB -0.012 32.556 32.600 -0.055 0.000 1.388 176 M HN 0.440 nan 8.290 nan 0.000 0.425 177 R N -0.523 119.999 120.500 0.037 0.000 2.594 177 R HA 0.356 4.695 4.340 -0.002 0.000 0.265 177 R C -2.225 174.139 176.300 0.108 0.000 1.070 177 R CA -0.520 55.617 56.100 0.062 0.000 0.909 177 R CB 1.598 31.918 30.300 0.034 0.000 1.243 177 R HN 0.012 nan 8.270 nan 0.000 0.455 178 F N 3.727 123.651 119.950 -0.043 0.000 3.358 178 F HA 0.326 4.851 4.527 -0.002 0.000 0.396 178 F C -1.202 174.545 175.800 -0.090 0.000 1.225 178 F CA -0.521 57.431 58.000 -0.079 0.000 1.280 178 F CB 0.984 39.927 39.000 -0.094 0.000 2.012 178 F HN 0.400 nan 8.300 nan 0.000 0.685 179 E N 5.822 126.056 120.200 0.057 0.000 2.204 179 E HA 0.567 4.916 4.350 -0.002 0.000 0.276 179 E C -0.730 175.874 176.600 0.006 0.000 0.974 179 E CA -0.768 55.670 56.400 0.063 0.000 0.815 179 E CB 3.193 32.913 29.700 0.035 0.000 1.119 179 E HN 0.676 nan 8.360 nan 0.000 0.393 180 I N 0.366 120.946 120.570 0.017 0.000 2.586 180 I HA 0.277 4.446 4.170 -0.002 0.000 0.288 180 I C -0.439 175.670 176.117 -0.014 0.000 1.147 180 I CA -0.244 61.023 61.300 -0.054 0.000 1.047 180 I CB 1.778 39.643 38.000 -0.225 0.000 1.244 180 I HN 0.597 nan 8.210 nan 0.000 0.429 181 T N 1.788 116.385 114.554 0.071 0.000 2.850 181 T HA 0.399 4.748 4.350 -0.002 0.000 0.269 181 T C 1.070 175.845 174.700 0.126 0.000 1.075 181 T CA 0.135 62.294 62.100 0.099 0.000 0.987 181 T CB 0.829 69.783 68.868 0.144 0.000 1.889 181 T HN 0.538 nan 8.240 nan 0.000 0.584 182 S N 0.918 116.689 115.700 0.120 0.000 2.356 182 S HA -0.083 4.386 4.470 -0.002 0.000 0.223 182 S C 1.349 175.845 174.600 -0.174 0.000 1.032 182 S CA 1.591 59.751 58.200 -0.067 0.000 1.005 182 S CB -0.554 62.563 63.200 -0.139 0.000 0.867 182 S HN 0.851 nan 8.310 nan 0.000 0.449 183 H N -0.304 118.916 119.070 0.249 0.000 3.233 183 H HA 0.481 5.036 4.556 -0.002 0.000 0.263 183 H C 0.022 175.518 175.328 0.280 0.000 1.168 183 H CA -0.369 55.778 56.048 0.164 0.000 1.159 183 H CB 0.504 30.186 29.762 -0.132 0.000 1.593 183 H HN 0.274 nan 8.280 nan 0.000 0.580 184 E N 0.332 120.858 120.200 0.544 0.000 2.339 184 E HA 0.580 4.929 4.350 -0.002 0.000 0.262 184 E C -1.029 175.894 176.600 0.538 0.000 0.934 184 E CA -1.144 55.580 56.400 0.541 0.000 0.802 184 E CB 3.082 32.996 29.700 0.357 0.000 1.275 184 E HN 0.114 nan 8.360 nan 0.000 0.427 185 C N 2.080 121.647 119.300 0.445 0.000 2.832 185 C HA 0.478 4.937 4.460 -0.002 0.000 0.383 185 C C -1.666 173.346 174.990 0.038 0.000 1.046 185 C CA -0.431 58.682 59.018 0.158 0.000 1.242 185 C CB -0.234 27.579 27.740 0.122 0.000 1.693 185 C HN 0.648 nan 8.230 nan 0.000 0.497 186 L N 6.543 127.700 121.223 -0.111 0.000 2.341 186 L HA 0.729 5.068 4.340 -0.002 0.000 0.278 186 L C -0.634 176.065 176.870 -0.286 0.000 1.005 186 L CA -0.511 54.262 54.840 -0.111 0.000 0.818 186 L CB 1.568 43.612 42.059 -0.024 0.000 1.259 186 L HN 0.634 nan 8.230 nan 0.000 0.418 187 I N 3.027 123.453 120.570 -0.240 0.000 2.569 187 I HA 0.357 4.526 4.170 -0.002 0.000 0.290 187 I C -0.800 175.244 176.117 -0.120 0.000 1.088 187 I CA -0.581 60.542 61.300 -0.295 0.000 1.047 187 I CB 2.399 40.132 38.000 -0.445 0.000 1.237 187 I HN 0.521 nan 8.210 nan 0.000 0.421 188 E N 6.749 126.889 120.200 -0.100 0.000 2.185 188 E HA 0.610 4.959 4.350 -0.002 0.000 0.261 188 E C -1.194 175.305 176.600 -0.167 0.000 0.879 188 E CA -0.536 55.759 56.400 -0.175 0.000 0.756 188 E CB 2.847 32.473 29.700 -0.123 0.000 1.152 188 E HN 0.440 nan 8.360 nan 0.000 0.416 189 I N 1.780 122.216 120.570 -0.223 0.000 2.509 189 I HA 0.451 4.620 4.170 -0.002 0.000 0.293 189 I C 0.380 176.377 176.117 -0.200 0.000 1.020 189 I CA -0.817 60.396 61.300 -0.144 0.000 1.088 189 I CB 2.091 40.033 38.000 -0.096 0.000 1.267 189 I HN 0.479 nan 8.210 nan 0.000 0.430 190 G N 5.807 114.520 108.800 -0.146 0.000 2.400 190 G HA2 0.776 4.735 3.960 -0.002 0.000 0.333 190 G HA3 0.776 4.735 3.960 -0.002 0.000 0.333 190 G C -1.296 173.555 174.900 -0.081 0.000 1.143 190 G CA -0.423 44.579 45.100 -0.163 0.000 0.914 190 G HN 0.386 nan 8.290 nan 0.000 0.480 191 L N 0.944 122.119 121.223 -0.079 0.000 2.370 191 L HA 0.559 4.898 4.340 -0.002 0.000 0.266 191 L C -0.663 176.226 176.870 0.032 0.000 1.002 191 L CA -0.722 54.121 54.840 0.006 0.000 0.818 191 L CB 2.591 44.657 42.059 0.011 0.000 1.325 191 L HN 0.447 nan 8.230 nan 0.000 0.418 192 D N 0.000 120.478 120.400 0.131 0.000 6.856 192 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 192 D CA 0.000 54.089 54.000 0.148 0.000 0.868 192 D CB 0.000 40.848 40.800 0.080 0.000 0.688 192 D HN 0.000 nan 8.370 nan 0.000 0.683