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 2r6m_1_B DATA FIRST_RESID 7 DATA SEQUENCE VSWISWFCGL RGNEFFCEVD EDYIQDKFNL TGLNEQVPHY RQALDMILDL DATA SEQUENCE EPDXXXXXXX NQSDLIEQAA EMLYGLIHAR YILTNRGIAQ MLEKYQQGDF DATA SEQUENCE GYCPRVYCEN QPMLPIGLSD IPGEAMVKLY CPKCMDVYTP KSSRHHHTDG DATA SEQUENCE AYFGTGFPHM LFMVHPEYRP KRPANQFVPR LYGFKIHP 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.124 176.094 0.050 0.000 1.182 7 V CA 0.000 62.323 62.300 0.038 0.000 1.235 7 V CB 0.000 31.849 31.823 0.043 0.000 1.184 8 S N 3.014 118.757 115.700 0.072 0.000 2.646 8 S HA 0.485 4.955 4.470 -0.000 0.000 0.276 8 S C 0.392 175.079 174.600 0.147 0.000 1.222 8 S CA 0.306 58.569 58.200 0.106 0.000 1.014 8 S CB 1.337 64.602 63.200 0.108 0.000 0.991 8 S HN 1.342 nan 8.310 nan 0.000 0.533 9 W N 4.426 125.739 121.300 0.022 0.000 2.338 9 W HA -0.156 4.504 4.660 -0.000 0.000 0.304 9 W C 1.804 178.390 176.519 0.111 0.000 1.212 9 W CA 1.759 59.138 57.345 0.056 0.000 1.264 9 W CB -0.324 29.115 29.460 -0.034 0.000 1.142 9 W HN 0.776 nan 8.180 nan 0.000 0.512 10 I N 0.145 120.854 120.570 0.231 0.000 2.099 10 I HA -0.392 3.778 4.170 -0.000 0.000 0.239 10 I C 2.383 178.429 176.117 -0.117 0.000 1.066 10 I CA 2.383 63.666 61.300 -0.028 0.000 1.324 10 I CB -0.673 37.398 38.000 0.118 0.000 1.037 10 I HN -0.126 nan 8.210 nan 0.000 0.401 11 S N 0.281 115.979 115.700 -0.003 0.000 2.387 11 S HA -0.284 4.186 4.470 -0.000 0.000 0.230 11 S C 1.384 175.937 174.600 -0.080 0.000 1.035 11 S CA 1.880 60.073 58.200 -0.012 0.000 1.014 11 S CB -0.690 62.530 63.200 0.033 0.000 0.836 11 S HN 0.762 nan 8.310 nan 0.000 0.466 12 W N 1.672 122.818 121.300 -0.256 0.000 2.355 12 W HA -0.163 4.496 4.660 -0.000 0.000 0.309 12 W C 1.832 178.111 176.519 -0.400 0.000 1.206 12 W CA 1.157 58.314 57.345 -0.313 0.000 1.284 12 W CB -0.806 28.431 29.460 -0.371 0.000 1.145 12 W HN 0.252 nan 8.180 nan 0.000 0.502 13 F N 1.228 120.585 119.950 -0.989 0.000 2.026 13 F HA -0.289 4.238 4.527 -0.000 0.000 0.296 13 F C 2.415 177.720 175.800 -0.825 0.000 1.133 13 F CA 2.698 59.942 58.000 -1.260 0.000 1.188 13 F CB -1.198 36.941 39.000 -1.434 0.000 0.968 13 F HN -0.124 nan 8.300 nan 0.000 0.476 14 C N 0.898 119.913 119.300 -0.474 0.000 2.400 14 C HA -0.115 4.345 4.460 -0.000 0.000 0.291 14 C C 2.871 177.669 174.990 -0.320 0.000 1.372 14 C CA 1.133 59.975 59.018 -0.292 0.000 1.800 14 C CB -2.183 25.557 27.740 -0.000 0.000 1.869 14 C HN 0.756 nan 8.230 nan 0.000 0.533 15 G N -0.458 108.092 108.800 -0.416 0.000 2.683 15 G HA2 0.212 4.172 3.960 -0.000 0.000 0.213 15 G HA3 0.212 4.172 3.960 -0.000 0.000 0.213 15 G C 0.614 175.259 174.900 -0.426 0.000 1.142 15 G CA -0.157 44.740 45.100 -0.338 0.000 0.793 15 G HN 0.474 nan 8.290 nan 0.000 0.534 16 L N 0.318 121.141 121.223 -0.668 0.000 2.482 16 L HA 0.197 4.537 4.340 -0.000 0.000 0.273 16 L C 1.142 177.771 176.870 -0.402 0.000 1.228 16 L CA -0.566 53.905 54.840 -0.615 0.000 0.827 16 L CB 0.425 41.973 42.059 -0.850 0.000 1.099 16 L HN 0.105 nan 8.230 nan 0.000 0.494 17 R N 0.556 120.875 120.500 -0.303 0.000 2.491 17 R HA 0.284 4.624 4.340 -0.000 0.000 0.283 17 R C 0.838 176.998 176.300 -0.233 0.000 1.072 17 R CA 0.910 56.875 56.100 -0.224 0.000 1.048 17 R CB 0.403 30.595 30.300 -0.181 0.000 0.983 17 R HN 0.861 nan 8.270 nan 0.000 0.450 18 G N 3.192 111.867 108.800 -0.208 0.000 2.234 18 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.235 18 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.235 18 G C -0.074 174.821 174.900 -0.008 0.000 0.997 18 G CA 0.065 45.059 45.100 -0.177 0.000 0.623 18 G HN 0.655 nan 8.290 nan 0.000 0.514 19 N N 0.992 119.632 118.700 -0.099 0.000 2.546 19 N HA 0.388 5.128 4.740 -0.000 0.000 0.286 19 N C 0.935 176.522 175.510 0.128 0.000 1.259 19 N CA 0.177 53.249 53.050 0.036 0.000 0.939 19 N CB 0.883 39.084 38.487 -0.477 0.000 1.243 19 N HN 0.437 nan 8.380 nan 0.000 0.511 20 E N -0.530 119.717 120.200 0.077 0.000 2.285 20 E HA 0.081 4.431 4.350 -0.000 0.000 0.194 20 E C 0.727 177.521 176.600 0.324 0.000 0.997 20 E CA 0.598 57.066 56.400 0.113 0.000 0.845 20 E CB -0.065 29.679 29.700 0.073 0.000 0.782 20 E HN 0.247 nan 8.360 nan 0.000 0.491 21 F N -0.373 119.688 119.950 0.184 0.000 2.558 21 F HA 0.157 4.684 4.527 -0.000 0.000 0.298 21 F C 0.502 176.572 175.800 0.451 0.000 1.119 21 F CA -0.318 57.877 58.000 0.326 0.000 1.451 21 F CB -0.660 38.298 39.000 -0.071 0.000 1.091 21 F HN -0.111 nan 8.300 nan 0.000 0.563 22 F N -0.081 120.197 119.950 0.548 0.000 2.380 22 F HA 0.349 4.876 4.527 -0.000 0.000 0.325 22 F C 0.898 176.946 175.800 0.413 0.000 1.136 22 F CA -1.178 57.020 58.000 0.330 0.000 1.171 22 F CB 0.619 39.681 39.000 0.104 0.000 1.230 22 F HN -0.081 nan 8.300 nan 0.000 0.554 23 C N -0.362 119.418 119.300 0.799 0.000 2.667 23 C HA 0.599 5.059 4.460 -0.000 0.000 0.323 23 C C -0.714 174.613 174.990 0.561 0.000 1.214 23 C CA -1.085 58.263 59.018 0.550 0.000 1.721 23 C CB 1.280 29.287 27.740 0.445 0.000 2.275 23 C HN 0.848 nan 8.230 nan 0.000 0.491 24 E N 1.675 122.110 120.200 0.391 0.000 2.129 24 E HA 0.317 4.667 4.350 -0.000 0.000 0.283 24 E C -0.433 176.319 176.600 0.253 0.000 1.080 24 E CA -0.238 56.367 56.400 0.342 0.000 0.867 24 E CB 0.963 30.792 29.700 0.216 0.000 1.056 24 E HN 0.543 nan 8.360 nan 0.000 0.404 25 V N 3.800 123.815 119.914 0.169 0.000 2.485 25 V HA -0.092 4.028 4.120 -0.000 0.000 0.287 25 V C 0.569 176.447 176.094 -0.359 0.000 1.022 25 V CA -0.047 61.944 62.300 -0.515 0.000 1.067 25 V CB 0.359 31.895 31.823 -0.479 0.000 0.967 25 V HN 0.655 nan 8.190 nan 0.000 0.479 26 D N 4.454 124.567 120.400 -0.478 0.000 2.472 26 D HA -0.061 4.579 4.640 -0.000 0.000 0.248 26 D C 1.410 177.690 176.300 -0.034 0.000 1.174 26 D CA 0.097 54.056 54.000 -0.069 0.000 0.883 26 D CB 0.911 41.785 40.800 0.123 0.000 1.149 26 D HN 0.827 nan 8.370 nan 0.000 0.488 27 E N 2.132 122.352 120.200 0.034 0.000 2.409 27 E HA -0.194 4.155 4.350 -0.000 0.000 0.198 27 E C 0.594 177.235 176.600 0.068 0.000 1.024 27 E CA 0.662 57.093 56.400 0.051 0.000 0.861 27 E CB 0.002 29.733 29.700 0.052 0.000 0.788 27 E HN 0.423 nan 8.360 nan 0.000 0.521 28 D N 0.588 121.044 120.400 0.093 0.000 2.123 28 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 28 D C 1.437 177.811 176.300 0.125 0.000 0.992 28 D CA 1.211 55.271 54.000 0.101 0.000 0.833 28 D CB -0.323 40.549 40.800 0.121 0.000 0.954 28 D HN 0.283 nan 8.370 nan 0.000 0.455 29 Y N 1.085 121.405 120.300 0.035 0.000 2.165 29 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 29 Y C 1.911 177.824 175.900 0.021 0.000 1.155 29 Y CA 1.332 59.463 58.100 0.052 0.000 1.164 29 Y CB -0.251 38.241 38.460 0.054 0.000 0.978 29 Y HN 0.003 nan 8.280 nan 0.000 0.513 30 I N -0.100 120.492 120.570 0.036 0.000 2.394 30 I HA -0.279 3.891 4.170 -0.000 0.000 0.251 30 I C 1.980 178.060 176.117 -0.062 0.000 1.136 30 I CA 0.963 62.236 61.300 -0.045 0.000 1.425 30 I CB -0.471 37.528 38.000 -0.001 0.000 1.079 30 I HN 0.273 nan 8.210 nan 0.000 0.425 31 Q N 0.254 120.040 119.800 -0.023 0.000 2.364 31 Q HA -0.109 4.230 4.340 -0.000 0.000 0.207 31 Q C 0.600 176.592 176.000 -0.013 0.000 0.970 31 Q CA 0.747 56.543 55.803 -0.012 0.000 0.888 31 Q CB -0.535 28.211 28.738 0.013 0.000 0.951 31 Q HN 0.415 nan 8.270 nan 0.000 0.469 32 D N 1.139 121.516 120.400 -0.038 0.000 2.393 32 D HA 0.014 4.654 4.640 -0.000 0.000 0.232 32 D C 0.633 176.916 176.300 -0.029 0.000 1.192 32 D CA -0.154 53.846 54.000 0.001 0.000 0.882 32 D CB 0.679 41.475 40.800 -0.007 0.000 1.038 32 D HN -0.217 nan 8.370 nan 0.000 0.499 33 K N 2.945 123.333 120.400 -0.021 0.000 2.286 33 K HA -0.173 4.147 4.320 -0.000 0.000 0.203 33 K C 1.556 178.051 176.600 -0.176 0.000 1.045 33 K CA 0.755 56.974 56.287 -0.114 0.000 0.935 33 K CB -0.277 32.114 32.500 -0.181 0.000 0.737 33 K HN 0.497 nan 8.250 nan 0.000 0.460 34 F N 1.765 121.666 119.950 -0.080 0.000 2.546 34 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 34 F C 1.758 177.501 175.800 -0.096 0.000 1.120 34 F CA 0.720 58.677 58.000 -0.072 0.000 1.456 34 F CB -0.141 38.827 39.000 -0.053 0.000 1.088 34 F HN 0.116 nan 8.300 nan 0.000 0.572 35 N N -0.056 118.619 118.700 -0.042 0.000 2.395 35 N HA 0.044 4.783 4.740 -0.000 0.000 0.175 35 N C 1.522 176.986 175.510 -0.076 0.000 1.029 35 N CA 0.691 53.652 53.050 -0.147 0.000 0.897 35 N CB -0.155 37.955 38.487 -0.628 0.000 0.991 35 N HN 0.304 nan 8.380 nan 0.000 0.441 36 L N 1.235 122.414 121.223 -0.073 0.000 2.627 36 L HA 0.132 4.472 4.340 -0.000 0.000 0.232 36 L C 0.047 176.894 176.870 -0.039 0.000 1.150 36 L CA 0.026 54.860 54.840 -0.011 0.000 0.917 36 L CB -0.862 41.227 42.059 0.050 0.000 1.104 36 L HN -0.146 nan 8.230 nan 0.000 0.445 37 T N 1.207 115.726 114.554 -0.058 0.000 2.822 37 T HA 0.174 4.523 4.350 -0.000 0.000 0.288 37 T C 1.397 176.058 174.700 -0.065 0.000 0.991 37 T CA 0.903 62.956 62.100 -0.078 0.000 1.176 37 T CB 0.695 69.540 68.868 -0.038 0.000 0.951 37 T HN 0.637 nan 8.240 nan 0.000 0.526 38 G N 2.540 111.273 108.800 -0.111 0.000 2.184 38 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.264 38 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.264 38 G C 0.837 175.679 174.900 -0.097 0.000 0.975 38 G CA 0.390 45.431 45.100 -0.099 0.000 0.642 38 G HN 0.685 nan 8.290 nan 0.000 0.536 39 L N 1.221 122.385 121.223 -0.099 0.000 2.240 39 L HA 0.017 4.356 4.340 -0.000 0.000 0.211 39 L C 2.837 179.619 176.870 -0.147 0.000 1.106 39 L CA 1.256 56.083 54.840 -0.022 0.000 0.793 39 L CB -0.474 41.654 42.059 0.115 0.000 0.927 39 L HN 0.547 nan 8.230 nan 0.000 0.446 40 N N 1.702 120.055 118.700 -0.579 0.000 2.223 40 N HA -0.255 4.485 4.740 -0.000 0.000 0.185 40 N C 1.025 176.321 175.510 -0.356 0.000 1.016 40 N CA 1.528 53.978 53.050 -1.001 0.000 0.863 40 N CB -0.356 37.428 38.487 -1.173 0.000 0.983 40 N HN 0.603 nan 8.380 nan 0.000 0.429 41 E N -0.716 119.346 120.200 -0.229 0.000 2.336 41 E HA 0.123 4.473 4.350 -0.000 0.000 0.214 41 E C 0.919 177.483 176.600 -0.060 0.000 1.144 41 E CA -0.268 56.059 56.400 -0.122 0.000 1.294 41 E CB 0.436 30.073 29.700 -0.106 0.000 1.263 41 E HN 0.443 nan 8.360 nan 0.000 0.439 42 Q N 0.078 119.859 119.800 -0.032 0.000 2.286 42 Q HA 0.105 4.444 4.340 -0.000 0.000 0.243 42 Q C -0.237 175.800 176.000 0.062 0.000 0.752 42 Q CA 0.257 56.073 55.803 0.021 0.000 0.950 42 Q CB 1.599 30.357 28.738 0.035 0.000 1.253 42 Q HN 0.306 nan 8.270 nan 0.000 0.492 43 V N 0.616 120.586 119.914 0.093 0.000 2.555 43 V HA 0.769 4.889 4.120 -0.000 0.000 0.302 43 V C -2.769 173.389 176.094 0.107 0.000 1.038 43 V CA -2.333 60.040 62.300 0.123 0.000 0.887 43 V CB 1.567 33.485 31.823 0.159 0.000 0.991 43 V HN 0.053 nan 8.190 nan 0.000 0.434 44 P HA 0.301 nan 4.420 nan 0.000 0.275 44 P C -0.588 176.756 177.300 0.073 0.000 1.228 44 P CA 0.367 63.465 63.100 -0.004 0.000 0.786 44 P CB 0.004 31.721 31.700 0.029 0.000 0.927 45 H N -1.440 117.659 119.070 0.049 0.000 2.748 45 H HA -0.230 4.326 4.556 -0.000 0.000 0.322 45 H C 0.699 176.040 175.328 0.021 0.000 1.208 45 H CA 0.643 56.706 56.048 0.024 0.000 1.151 45 H CB -2.740 27.015 29.762 -0.012 0.000 1.505 45 H HN 0.450 nan 8.280 nan 0.000 0.429 46 Y N 1.431 121.726 120.300 -0.009 0.000 1.993 46 Y HA -0.360 4.190 4.550 -0.000 0.000 0.267 46 Y C 2.663 178.539 175.900 -0.040 0.000 1.155 46 Y CA 2.564 60.646 58.100 -0.029 0.000 1.105 46 Y CB -0.215 38.217 38.460 -0.047 0.000 0.960 46 Y HN 0.347 nan 8.280 nan 0.000 0.486 47 R N 0.273 120.742 120.500 -0.052 0.000 2.120 47 R HA -0.152 4.187 4.340 -0.000 0.000 0.234 47 R C 2.279 178.474 176.300 -0.175 0.000 1.123 47 R CA 1.835 57.834 56.100 -0.169 0.000 0.975 47 R CB -0.230 30.072 30.300 0.002 0.000 0.866 47 R HN 0.606 nan 8.270 nan 0.000 0.446 48 Q N -1.068 118.678 119.800 -0.091 0.000 2.119 48 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 48 Q C 2.057 177.955 176.000 -0.170 0.000 0.972 48 Q CA 1.515 57.264 55.803 -0.089 0.000 0.847 48 Q CB -0.092 28.640 28.738 -0.011 0.000 0.903 48 Q HN 0.411 nan 8.270 nan 0.000 0.433 49 A N 0.718 123.419 122.820 -0.198 0.000 1.968 49 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 49 A C 2.006 179.345 177.584 -0.407 0.000 1.169 49 A CA 0.713 52.580 52.037 -0.284 0.000 0.638 49 A CB -0.375 18.493 19.000 -0.219 0.000 0.812 49 A HN 0.314 nan 8.150 nan 0.000 0.446 50 L N 0.047 120.998 121.223 -0.453 0.000 2.093 50 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 50 L C 1.574 178.245 176.870 -0.331 0.000 1.085 50 L CA 2.153 56.721 54.840 -0.453 0.000 0.755 50 L CB -0.539 41.178 42.059 -0.571 0.000 0.904 50 L HN 0.332 nan 8.230 nan 0.000 0.435 51 D N -0.706 119.529 120.400 -0.274 0.000 2.097 51 D HA -0.248 4.392 4.640 -0.000 0.000 0.197 51 D C 2.141 178.296 176.300 -0.241 0.000 0.984 51 D CA 1.770 55.647 54.000 -0.204 0.000 0.826 51 D CB -0.160 40.549 40.800 -0.152 0.000 0.973 51 D HN 0.430 nan 8.370 nan 0.000 0.460 52 M N 0.670 120.085 119.600 -0.310 0.000 2.144 52 M HA -0.184 4.296 4.480 -0.000 0.000 0.260 52 M C 1.932 177.849 176.300 -0.638 0.000 1.067 52 M CA 1.441 56.501 55.300 -0.400 0.000 1.095 52 M CB -0.112 32.226 32.600 -0.436 0.000 1.365 52 M HN -0.064 nan 8.290 nan 0.000 0.406 53 I N -0.259 119.858 120.570 -0.755 0.000 2.394 53 I HA -0.227 3.943 4.170 -0.000 0.000 0.251 53 I C 1.490 177.481 176.117 -0.209 0.000 1.136 53 I CA 0.968 61.795 61.300 -0.788 0.000 1.425 53 I CB -0.273 37.360 38.000 -0.611 0.000 1.079 53 I HN 0.339 nan 8.210 nan 0.000 0.425 54 L N 0.215 121.333 121.223 -0.175 0.000 2.611 54 L HA 0.081 4.421 4.340 -0.000 0.000 0.229 54 L C 0.118 176.971 176.870 -0.030 0.000 1.137 54 L CA 0.133 54.935 54.840 -0.062 0.000 0.901 54 L CB -0.297 41.715 42.059 -0.078 0.000 1.098 54 L HN 0.217 nan 8.230 nan 0.000 0.456 55 D N -1.117 119.262 120.400 -0.035 0.000 3.012 55 D HA -0.199 4.440 4.640 -0.000 0.000 0.222 55 D C 0.406 176.684 176.300 -0.036 0.000 1.167 55 D CA 1.125 55.122 54.000 -0.005 0.000 0.854 55 D CB -1.677 39.145 40.800 0.037 0.000 1.107 55 D HN 0.269 nan 8.370 nan 0.000 0.421 56 L N -0.263 120.921 121.223 -0.066 0.000 2.468 56 L HA 0.689 5.029 4.340 -0.000 0.000 0.254 56 L C 1.471 178.302 176.870 -0.065 0.000 1.171 56 L CA 0.287 55.090 54.840 -0.061 0.000 0.809 56 L CB -0.471 41.546 42.059 -0.071 0.000 1.155 56 L HN 0.276 nan 8.230 nan 0.000 0.473 57 E N 0.324 120.492 120.200 -0.053 0.000 2.900 57 E HA 0.397 4.747 4.350 -0.000 0.000 0.259 57 E C -0.930 175.633 176.600 -0.061 0.000 0.918 57 E CA -0.186 56.184 56.400 -0.050 0.000 0.960 57 E CB -1.900 27.775 29.700 -0.040 0.000 0.908 57 E HN 1.668 nan 8.360 nan 0.000 0.511 58 P HA 0.615 nan 4.420 nan 0.000 0.274 58 P C 0.478 177.744 177.300 -0.055 0.000 1.256 58 P CA 1.455 64.515 63.100 -0.066 0.000 0.795 58 P CB -0.205 31.458 31.700 -0.062 0.000 1.038 68 Q N 0.675 120.457 119.800 -0.030 0.000 2.678 68 Q HA 0.543 4.883 4.340 -0.000 0.000 0.222 68 Q C 0.892 176.863 176.000 -0.048 0.000 1.281 68 Q CA 0.007 55.791 55.803 -0.031 0.000 0.994 68 Q CB -0.957 27.769 28.738 -0.021 0.000 1.452 68 Q HN 1.515 nan 8.270 nan 0.000 0.570 69 S N -0.456 115.211 115.700 -0.055 0.000 3.870 69 S HA 0.010 4.480 4.470 -0.000 0.000 0.198 69 S C 0.365 174.931 174.600 -0.057 0.000 1.336 69 S CA 0.218 58.372 58.200 -0.075 0.000 1.049 69 S CB 0.111 63.267 63.200 -0.073 0.000 1.412 69 S HN 0.758 nan 8.310 nan 0.000 0.448 70 D N 1.271 121.644 120.400 -0.045 0.000 2.431 70 D HA 0.069 4.708 4.640 -0.000 0.000 0.235 70 D C 1.641 177.936 176.300 -0.008 0.000 0.980 70 D CA 0.330 54.322 54.000 -0.013 0.000 0.912 70 D CB 0.071 40.870 40.800 -0.002 0.000 1.056 70 D HN 0.506 nan 8.370 nan 0.000 0.494 71 L N 0.721 121.921 121.223 -0.038 0.000 2.456 71 L HA -0.101 4.239 4.340 -0.000 0.000 0.224 71 L C 2.204 179.035 176.870 -0.065 0.000 1.148 71 L CA 0.145 54.964 54.840 -0.035 0.000 0.825 71 L CB -0.207 41.819 42.059 -0.055 0.000 0.937 71 L HN 0.051 nan 8.230 nan 0.000 0.450 72 I N 0.244 120.749 120.570 -0.109 0.000 2.193 72 I HA -0.221 3.949 4.170 -0.000 0.000 0.240 72 I C 2.604 178.691 176.117 -0.049 0.000 1.084 72 I CA 1.223 62.450 61.300 -0.123 0.000 1.365 72 I CB -0.473 37.437 38.000 -0.150 0.000 1.064 72 I HN 0.168 nan 8.210 nan 0.000 0.410 73 E N 0.826 121.032 120.200 0.010 0.000 2.114 73 E HA -0.294 4.056 4.350 -0.000 0.000 0.199 73 E C 2.103 178.789 176.600 0.144 0.000 1.008 73 E CA 1.885 58.360 56.400 0.126 0.000 0.810 73 E CB -0.254 29.567 29.700 0.202 0.000 0.739 73 E HN 0.540 nan 8.360 nan 0.000 0.456 74 Q N -0.418 119.448 119.800 0.110 0.000 2.030 74 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 74 Q C 2.306 178.362 176.000 0.092 0.000 0.986 74 Q CA 1.773 57.650 55.803 0.123 0.000 0.843 74 Q CB -0.387 28.416 28.738 0.107 0.000 0.904 74 Q HN 0.446 nan 8.270 nan 0.000 0.420 75 A N 0.766 123.621 122.820 0.059 0.000 2.070 75 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 75 A C 2.194 179.750 177.584 -0.047 0.000 1.159 75 A CA 1.409 53.475 52.037 0.048 0.000 0.656 75 A CB -0.568 18.485 19.000 0.089 0.000 0.800 75 A HN 0.405 nan 8.150 nan 0.000 0.453 76 A N -0.084 122.665 122.820 -0.118 0.000 1.929 76 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 76 A C 1.903 179.320 177.584 -0.279 0.000 1.176 76 A CA 1.359 53.195 52.037 -0.334 0.000 0.628 76 A CB -0.370 18.318 19.000 -0.520 0.000 0.816 76 A HN 0.618 nan 8.150 nan 0.000 0.444 77 E N -0.709 119.452 120.200 -0.066 0.000 2.017 77 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 77 E C 2.108 178.582 176.600 -0.210 0.000 0.997 77 E CA 1.296 57.626 56.400 -0.116 0.000 0.804 77 E CB -0.329 29.446 29.700 0.124 0.000 0.757 77 E HN 0.611 nan 8.360 nan 0.000 0.448 78 M N 0.749 120.328 119.600 -0.035 0.000 2.088 78 M HA -0.237 4.243 4.480 -0.000 0.000 0.256 78 M C 2.453 178.732 176.300 -0.035 0.000 1.071 78 M CA 1.399 56.734 55.300 0.058 0.000 1.097 78 M CB -0.199 32.512 32.600 0.184 0.000 1.315 78 M HN 0.147 nan 8.290 nan 0.000 0.406 79 L N -0.192 121.000 121.223 -0.051 0.000 1.989 79 L HA -0.251 4.089 4.340 -0.000 0.000 0.211 79 L C 2.240 179.038 176.870 -0.120 0.000 1.071 79 L CA 2.089 56.893 54.840 -0.059 0.000 0.749 79 L CB -1.488 40.494 42.059 -0.129 0.000 0.890 79 L HN 0.408 nan 8.230 nan 0.000 0.431 80 Y N 0.408 120.516 120.300 -0.319 0.000 2.081 80 Y HA -0.219 4.331 4.550 -0.000 0.000 0.280 80 Y C 2.341 178.089 175.900 -0.253 0.000 1.163 80 Y CA 2.161 60.076 58.100 -0.308 0.000 1.135 80 Y CB -1.035 37.158 38.460 -0.445 0.000 0.970 80 Y HN 0.253 nan 8.280 nan 0.000 0.498 81 G N 0.321 108.837 108.800 -0.475 0.000 2.529 81 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.219 81 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.219 81 G C 1.723 176.547 174.900 -0.126 0.000 1.177 81 G CA 1.562 46.256 45.100 -0.677 0.000 0.773 81 G HN 0.479 nan 8.290 nan 0.000 0.573 82 L N 0.171 121.407 121.223 0.022 0.000 2.083 82 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 82 L C 2.867 179.782 176.870 0.075 0.000 1.083 82 L CA 0.578 55.517 54.840 0.164 0.000 0.752 82 L CB -0.316 41.845 42.059 0.170 0.000 0.899 82 L HN 0.233 nan 8.230 nan 0.000 0.433 83 I N -1.271 119.287 120.570 -0.020 0.000 2.252 83 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 83 I C 2.663 178.784 176.117 0.007 0.000 1.102 83 I CA 1.136 62.441 61.300 0.008 0.000 1.385 83 I CB -0.705 37.251 38.000 -0.073 0.000 1.064 83 I HN 0.393 nan 8.210 nan 0.000 0.414 84 H N 1.875 120.788 119.070 -0.263 0.000 2.289 84 H HA -0.234 4.322 4.556 -0.000 0.000 0.296 84 H C 2.229 177.491 175.328 -0.110 0.000 1.091 84 H CA 2.128 58.046 56.048 -0.216 0.000 1.274 84 H CB 0.150 29.767 29.762 -0.242 0.000 1.364 84 H HN 0.329 nan 8.280 nan 0.000 0.490 85 A N 1.485 124.298 122.820 -0.012 0.000 1.986 85 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 85 A C 2.614 180.183 177.584 -0.025 0.000 1.171 85 A CA 1.776 53.793 52.037 -0.035 0.000 0.640 85 A CB -0.452 18.593 19.000 0.075 0.000 0.811 85 A HN 0.513 nan 8.150 nan 0.000 0.451 86 R N -2.692 117.832 120.500 0.041 0.000 2.066 86 R HA -0.022 4.318 4.340 -0.000 0.000 0.224 86 R C 2.182 178.495 176.300 0.021 0.000 1.122 86 R CA 1.150 57.315 56.100 0.108 0.000 0.974 86 R CB -0.704 29.747 30.300 0.252 0.000 0.871 86 R HN 0.564 nan 8.270 nan 0.000 0.435 87 Y N 3.130 123.272 120.300 -0.264 0.000 2.040 87 Y HA -0.235 4.315 4.550 -0.000 0.000 0.275 87 Y C 2.045 177.678 175.900 -0.444 0.000 1.171 87 Y CA 1.788 59.504 58.100 -0.640 0.000 1.123 87 Y CB -0.524 37.578 38.460 -0.598 0.000 0.963 87 Y HN 0.087 nan 8.280 nan 0.000 0.493 88 I N -1.503 118.786 120.570 -0.468 0.000 3.387 88 I HA -0.124 4.046 4.170 -0.000 0.000 0.298 88 I C 1.064 177.089 176.117 -0.154 0.000 1.311 88 I CA 1.008 62.022 61.300 -0.478 0.000 1.318 88 I CB -0.680 36.850 38.000 -0.783 0.000 1.023 88 I HN 0.265 nan 8.210 nan 0.000 0.540 89 L N 0.777 121.910 121.223 -0.150 0.000 2.638 89 L HA 0.177 4.517 4.340 -0.000 0.000 0.232 89 L C 1.237 178.049 176.870 -0.096 0.000 1.099 89 L CA 0.139 54.958 54.840 -0.035 0.000 0.883 89 L CB 0.082 42.147 42.059 0.010 0.000 1.136 89 L HN 0.434 nan 8.230 nan 0.000 0.492 90 T N -4.231 110.192 114.554 -0.218 0.000 2.899 90 T HA 0.153 4.503 4.350 -0.000 0.000 0.284 90 T C 1.041 175.602 174.700 -0.231 0.000 1.004 90 T CA -0.573 61.403 62.100 -0.207 0.000 1.043 90 T CB 1.127 69.820 68.868 -0.291 0.000 1.013 90 T HN 0.060 nan 8.240 nan 0.000 0.518 91 N N 0.770 119.383 118.700 -0.146 0.000 2.094 91 N HA -0.162 4.577 4.740 -0.000 0.000 0.191 91 N C 2.110 177.538 175.510 -0.137 0.000 1.023 91 N CA 1.178 54.162 53.050 -0.110 0.000 0.857 91 N CB -0.077 38.373 38.487 -0.062 0.000 1.013 91 N HN 0.567 nan 8.380 nan 0.000 0.426 92 R N 0.541 120.925 120.500 -0.193 0.000 2.070 92 R HA -0.083 4.257 4.340 -0.000 0.000 0.233 92 R C 2.542 178.636 176.300 -0.343 0.000 1.137 92 R CA 1.358 57.344 56.100 -0.189 0.000 0.945 92 R CB -0.838 29.392 30.300 -0.117 0.000 0.845 92 R HN 0.253 nan 8.270 nan 0.000 0.430 93 G N 1.818 110.138 108.800 -0.801 0.000 2.491 93 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.218 93 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.218 93 G C 1.522 176.239 174.900 -0.305 0.000 1.180 93 G CA 0.924 45.512 45.100 -0.854 0.000 0.774 93 G HN 0.189 nan 8.290 nan 0.000 0.562 94 I N 1.440 121.896 120.570 -0.190 0.000 2.208 94 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 94 I C 3.303 179.406 176.117 -0.023 0.000 1.097 94 I CA 1.056 62.353 61.300 -0.005 0.000 1.363 94 I CB -0.316 37.675 38.000 -0.015 0.000 1.051 94 I HN 0.274 nan 8.210 nan 0.000 0.413 95 A N 0.285 123.078 122.820 -0.045 0.000 1.877 95 A HA -0.243 4.077 4.320 -0.000 0.000 0.216 95 A C 2.269 179.839 177.584 -0.024 0.000 1.186 95 A CA 1.496 53.508 52.037 -0.041 0.000 0.620 95 A CB -0.607 18.384 19.000 -0.014 0.000 0.822 95 A HN 0.468 nan 8.150 nan 0.000 0.443 96 Q N -1.311 118.489 119.800 0.000 0.000 2.124 96 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 96 Q C 2.142 178.206 176.000 0.107 0.000 0.977 96 Q CA 1.378 57.220 55.803 0.064 0.000 0.850 96 Q CB -0.242 28.563 28.738 0.112 0.000 0.901 96 Q HN 0.550 nan 8.270 nan 0.000 0.429 97 M N 0.075 119.742 119.600 0.113 0.000 2.200 97 M HA -0.087 4.393 4.480 -0.000 0.000 0.265 97 M C 2.167 178.608 176.300 0.235 0.000 1.066 97 M CA 0.854 56.302 55.300 0.246 0.000 1.127 97 M CB -0.840 31.924 32.600 0.273 0.000 1.379 97 M HN 0.234 nan 8.290 nan 0.000 0.420 98 L N 0.849 122.098 121.223 0.043 0.000 2.131 98 L HA -0.147 4.193 4.340 -0.000 0.000 0.210 98 L C 2.223 179.107 176.870 0.024 0.000 1.092 98 L CA 1.853 56.632 54.840 -0.101 0.000 0.759 98 L CB -0.707 41.114 42.059 -0.398 0.000 0.903 98 L HN 0.362 nan 8.230 nan 0.000 0.435 99 E N -0.487 119.734 120.200 0.034 0.000 2.072 99 E HA -0.225 4.125 4.350 -0.000 0.000 0.190 99 E C 1.995 178.634 176.600 0.065 0.000 0.982 99 E CA 1.060 57.486 56.400 0.043 0.000 0.803 99 E CB 0.033 29.755 29.700 0.036 0.000 0.755 99 E HN 0.548 nan 8.360 nan 0.000 0.453 100 K N -0.404 120.049 120.400 0.089 0.000 2.283 100 K HA -0.166 4.154 4.320 -0.000 0.000 0.202 100 K C 2.004 178.585 176.600 -0.031 0.000 1.048 100 K CA 1.001 57.265 56.287 -0.039 0.000 0.948 100 K CB -0.214 32.221 32.500 -0.108 0.000 0.742 100 K HN 0.215 nan 8.250 nan 0.000 0.458 101 Y N 2.275 122.630 120.300 0.090 0.000 2.184 101 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 101 Y C 1.969 177.910 175.900 0.068 0.000 1.129 101 Y CA 1.456 59.647 58.100 0.151 0.000 1.144 101 Y CB -0.049 38.489 38.460 0.130 0.000 0.995 101 Y HN 0.016 nan 8.280 nan 0.000 0.513 102 Q N -0.599 119.246 119.800 0.074 0.000 2.364 102 Q HA -0.210 4.130 4.340 -0.000 0.000 0.209 102 Q C 1.623 177.607 176.000 -0.026 0.000 0.977 102 Q CA 1.266 57.076 55.803 0.012 0.000 0.885 102 Q CB -0.029 28.773 28.738 0.106 0.000 0.941 102 Q HN 0.445 nan 8.270 nan 0.000 0.464 103 Q N -0.985 118.788 119.800 -0.045 0.000 2.319 103 Q HA 0.124 4.463 4.340 -0.000 0.000 0.202 103 Q C 0.692 176.643 176.000 -0.082 0.000 0.896 103 Q CA 0.595 56.368 55.803 -0.050 0.000 0.942 103 Q CB 0.709 29.411 28.738 -0.059 0.000 1.083 103 Q HN 0.461 nan 8.270 nan 0.000 0.510 104 G N 0.692 109.393 108.800 -0.165 0.000 2.179 104 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.257 104 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.257 104 G C 0.360 175.040 174.900 -0.366 0.000 1.010 104 G CA 0.560 45.477 45.100 -0.305 0.000 0.736 104 G HN 0.397 nan 8.290 nan 0.000 0.513 105 D N -0.447 119.698 120.400 -0.424 0.000 2.228 105 D HA -0.050 4.590 4.640 -0.000 0.000 0.203 105 D C 1.783 177.763 176.300 -0.533 0.000 0.988 105 D CA 1.188 54.875 54.000 -0.522 0.000 0.864 105 D CB -0.225 40.114 40.800 -0.768 0.000 0.928 105 D HN 0.555 nan 8.370 nan 0.000 0.469 106 F N -0.497 119.337 119.950 -0.193 0.000 2.727 106 F HA 0.398 4.925 4.527 -0.000 0.000 0.302 106 F C 1.623 177.226 175.800 -0.328 0.000 1.097 106 F CA 0.255 58.013 58.000 -0.403 0.000 1.330 106 F CB 0.022 38.682 39.000 -0.566 0.000 1.084 106 F HN -0.040 nan 8.300 nan 0.000 0.578 107 G N -0.170 108.450 108.800 -0.299 0.000 2.685 107 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.387 107 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.387 107 G C -1.381 173.100 174.900 -0.698 0.000 1.324 107 G CA -1.113 43.753 45.100 -0.391 0.000 0.878 107 G HN 0.084 nan 8.290 nan 0.000 0.527 108 Y N -1.424 118.871 120.300 -0.008 0.000 2.536 108 Y HA 0.588 5.138 4.550 -0.000 0.000 0.347 108 Y C 1.137 176.980 175.900 -0.095 0.000 1.000 108 Y CA -0.550 57.524 58.100 -0.043 0.000 1.051 108 Y CB 1.482 39.907 38.460 -0.058 0.000 1.259 108 Y HN 0.969 nan 8.280 nan 0.000 0.468 109 C N 5.926 125.232 119.300 0.009 0.000 2.590 109 C HA 0.049 4.509 4.460 -0.000 0.000 0.411 109 C C -0.556 174.303 174.990 -0.219 0.000 1.420 109 C CA -1.027 57.878 59.018 -0.189 0.000 1.643 109 C CB -0.123 27.521 27.740 -0.160 0.000 2.528 109 C HN 0.719 nan 8.230 nan 0.000 0.606 110 P HA -0.095 nan 4.420 nan 0.000 0.222 110 P C 0.416 177.578 177.300 -0.229 0.000 1.153 110 P CA 0.699 63.643 63.100 -0.259 0.000 0.798 110 P CB -0.061 31.474 31.700 -0.275 0.000 0.796 111 R N 0.541 120.862 120.500 -0.299 0.000 2.486 111 R HA 0.041 4.381 4.340 -0.000 0.000 0.303 111 R C 1.385 177.624 176.300 -0.101 0.000 0.958 111 R CA -0.256 55.767 56.100 -0.129 0.000 1.077 111 R CB 0.383 30.655 30.300 -0.046 0.000 0.921 111 R HN -0.119 nan 8.270 nan 0.000 0.406 112 V N 5.229 125.079 119.914 -0.107 0.000 2.332 112 V HA -0.289 3.830 4.120 -0.000 0.000 0.248 112 V C 1.132 177.034 176.094 -0.320 0.000 1.055 112 V CA 1.769 63.932 62.300 -0.229 0.000 1.038 112 V CB -0.510 31.122 31.823 -0.318 0.000 0.651 112 V HN 0.784 nan 8.190 nan 0.000 0.450 113 Y N -2.091 118.199 120.300 -0.017 0.000 2.578 113 Y HA -0.000 4.550 4.550 -0.000 0.000 0.297 113 Y C 2.151 178.047 175.900 -0.007 0.000 1.176 113 Y CA 0.482 58.584 58.100 0.002 0.000 1.315 113 Y CB -0.387 38.094 38.460 0.035 0.000 1.031 113 Y HN 0.237 nan 8.280 nan 0.000 0.524 114 C N -0.051 119.273 119.300 0.041 0.000 2.697 114 C HA 0.067 4.527 4.460 -0.000 0.000 0.267 114 C C 0.606 175.589 174.990 -0.013 0.000 1.278 114 C CA -0.156 58.874 59.018 0.021 0.000 1.708 114 C CB -1.616 26.122 27.740 -0.003 0.000 1.860 114 C HN 0.512 nan 8.230 nan 0.000 0.589 115 E N 1.887 122.055 120.200 -0.053 0.000 2.202 115 E HA -0.219 4.131 4.350 -0.000 0.000 0.169 115 E C 0.033 176.593 176.600 -0.067 0.000 1.536 115 E CA 0.203 56.557 56.400 -0.077 0.000 0.664 115 E CB -1.345 28.321 29.700 -0.056 0.000 1.064 115 E HN 0.620 nan 8.360 nan 0.000 0.327 116 N N -0.182 118.476 118.700 -0.070 0.000 2.696 116 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 116 N C 0.102 175.664 175.510 0.087 0.000 1.090 116 N CA 1.544 54.570 53.050 -0.039 0.000 0.716 116 N CB -0.530 37.822 38.487 -0.225 0.000 1.020 116 N HN 0.595 nan 8.380 nan 0.000 0.548 117 Q N 1.614 121.458 119.800 0.072 0.000 2.263 117 Q HA 0.116 4.456 4.340 -0.000 0.000 0.289 117 Q C -2.242 173.867 176.000 0.182 0.000 1.061 117 Q CA -0.567 55.301 55.803 0.108 0.000 0.927 117 Q CB 0.626 29.400 28.738 0.060 0.000 1.154 117 Q HN 0.240 nan 8.270 nan 0.000 0.378 118 P HA -0.009 nan 4.420 nan 0.000 0.271 118 P C -0.739 176.649 177.300 0.146 0.000 1.216 118 P CA 0.325 63.431 63.100 0.009 0.000 0.771 118 P CB 0.717 32.248 31.700 -0.283 0.000 0.864 119 M N 2.169 121.809 119.600 0.067 0.000 2.513 119 M HA 0.453 4.933 4.480 -0.000 0.000 0.291 119 M C -0.130 176.293 176.300 0.206 0.000 1.190 119 M CA -0.905 54.481 55.300 0.144 0.000 0.960 119 M CB 0.707 33.316 32.600 0.014 0.000 1.517 119 M HN 0.167 nan 8.290 nan 0.000 0.499 120 L N 1.913 123.151 121.223 0.025 0.000 2.401 120 L HA 0.612 4.952 4.340 -0.000 0.000 0.266 120 L C -2.366 174.214 176.870 -0.483 0.000 0.991 120 L CA -1.816 52.843 54.840 -0.303 0.000 0.818 120 L CB 2.236 44.200 42.059 -0.157 0.000 1.321 120 L HN 0.327 nan 8.230 nan 0.000 0.413 121 P HA 0.309 nan 4.420 nan 0.000 0.275 121 P C -0.944 176.146 177.300 -0.351 0.000 1.228 121 P CA -0.074 62.520 63.100 -0.843 0.000 0.786 121 P CB 1.820 32.656 31.700 -1.440 0.000 0.927 122 I N 0.471 120.901 120.570 -0.232 0.000 3.102 122 I HA 0.671 4.841 4.170 -0.000 0.000 0.310 122 I C -0.876 175.257 176.117 0.027 0.000 1.246 122 I CA -1.006 60.272 61.300 -0.037 0.000 0.979 122 I CB 2.493 40.456 38.000 -0.061 0.000 1.267 122 I HN 0.453 nan 8.210 nan 0.000 0.451 123 G N 3.672 112.524 108.800 0.087 0.000 2.452 123 G HA2 0.518 4.478 3.960 -0.000 0.000 0.324 123 G HA3 0.518 4.478 3.960 -0.000 0.000 0.324 123 G C -0.080 174.856 174.900 0.059 0.000 1.214 123 G CA -0.505 44.654 45.100 0.098 0.000 0.947 123 G HN 0.628 nan 8.290 nan 0.000 0.478 124 L N 0.519 121.770 121.223 0.047 0.000 2.558 124 L HA 0.245 4.585 4.340 -0.000 0.000 0.225 124 L C 1.218 178.108 176.870 0.034 0.000 1.128 124 L CA 0.463 55.323 54.840 0.034 0.000 0.868 124 L CB 0.323 42.397 42.059 0.024 0.000 1.006 124 L HN 0.473 nan 8.230 nan 0.000 0.454 125 S N -1.664 114.060 115.700 0.040 0.000 2.570 125 S HA 0.255 4.725 4.470 -0.000 0.000 0.270 125 S C -0.437 174.191 174.600 0.045 0.000 1.149 125 S CA -0.705 57.517 58.200 0.036 0.000 0.837 125 S CB 1.554 64.769 63.200 0.026 0.000 1.124 125 S HN 0.057 nan 8.310 nan 0.000 0.465 126 D N 1.646 122.073 120.400 0.045 0.000 2.360 126 D HA 0.253 4.893 4.640 -0.000 0.000 0.210 126 D C 0.186 176.514 176.300 0.047 0.000 1.047 126 D CA 0.380 54.412 54.000 0.054 0.000 0.854 126 D CB 0.319 41.153 40.800 0.056 0.000 0.936 126 D HN 0.481 nan 8.370 nan 0.000 0.514 127 I N 2.400 122.990 120.570 0.034 0.000 2.395 127 I HA 0.150 4.320 4.170 -0.000 0.000 0.289 127 I C -2.172 173.954 176.117 0.016 0.000 1.023 127 I CA -1.911 59.407 61.300 0.030 0.000 1.350 127 I CB 1.192 39.207 38.000 0.025 0.000 1.409 127 I HN -0.374 nan 8.210 nan 0.000 0.507 128 P HA 0.068 nan 4.420 nan 0.000 0.269 128 P C 0.373 177.671 177.300 -0.004 0.000 1.215 128 P CA 0.161 63.254 63.100 -0.010 0.000 0.780 128 P CB 0.533 32.262 31.700 0.049 0.000 0.898 129 G N 1.286 110.070 108.800 -0.027 0.000 2.366 129 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.299 129 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.299 129 G C 0.511 175.420 174.900 0.015 0.000 1.020 129 G CA 0.608 45.713 45.100 0.009 0.000 1.026 129 G HN 0.661 nan 8.290 nan 0.000 0.512 130 E N -1.201 119.003 120.200 0.006 0.000 2.536 130 E HA 0.575 4.925 4.350 -0.000 0.000 0.220 130 E C 0.758 177.367 176.600 0.015 0.000 0.876 130 E CA 0.754 57.163 56.400 0.014 0.000 1.190 130 E CB 0.582 30.291 29.700 0.014 0.000 1.191 130 E HN 1.364 nan 8.360 nan 0.000 0.557 131 A N 0.720 123.548 122.820 0.013 0.000 2.583 131 A HA 0.445 4.765 4.320 -0.000 0.000 0.298 131 A C -1.170 176.431 177.584 0.029 0.000 1.055 131 A CA -0.814 51.234 52.037 0.019 0.000 0.714 131 A CB 0.913 19.924 19.000 0.018 0.000 1.277 131 A HN 0.045 nan 8.150 nan 0.000 0.406 132 M N 1.723 121.345 119.600 0.037 0.000 2.250 132 M HA 0.270 4.750 4.480 -0.000 0.000 0.344 132 M C 0.771 177.122 176.300 0.085 0.000 1.150 132 M CA -0.517 54.826 55.300 0.071 0.000 1.147 132 M CB 1.090 33.724 32.600 0.058 0.000 1.498 132 M HN 0.816 nan 8.290 nan 0.000 0.461 133 V N 5.321 125.319 119.914 0.140 0.000 2.681 133 V HA -0.070 4.050 4.120 -0.000 0.000 0.306 133 V C 0.306 176.440 176.094 0.067 0.000 1.077 133 V CA 0.766 63.127 62.300 0.102 0.000 1.224 133 V CB -0.104 31.756 31.823 0.061 0.000 0.879 133 V HN 0.709 nan 8.190 nan 0.000 0.494 134 K N 5.659 126.070 120.400 0.019 0.000 2.303 134 K HA 0.636 4.955 4.320 -0.000 0.000 0.233 134 K C -0.947 175.643 176.600 -0.016 0.000 1.046 134 K CA -0.768 55.538 56.287 0.033 0.000 0.895 134 K CB 1.654 34.175 32.500 0.034 0.000 1.220 134 K HN 0.636 nan 8.250 nan 0.000 0.470 135 L N 1.272 122.522 121.223 0.045 0.000 2.313 135 L HA 0.355 4.695 4.340 -0.000 0.000 0.283 135 L C -0.883 176.077 176.870 0.150 0.000 1.013 135 L CA -0.991 53.863 54.840 0.023 0.000 0.816 135 L CB 1.057 43.134 42.059 0.030 0.000 1.236 135 L HN 0.437 nan 8.230 nan 0.000 0.419 136 Y N 3.388 123.670 120.300 -0.030 0.000 2.323 136 Y HA 0.424 4.974 4.550 -0.000 0.000 0.331 136 Y C -0.392 175.554 175.900 0.077 0.000 1.092 136 Y CA -0.730 57.380 58.100 0.015 0.000 1.150 136 Y CB 1.485 39.901 38.460 -0.074 0.000 1.200 136 Y HN 0.602 nan 8.280 nan 0.000 0.472 137 C N 9.894 128.827 119.300 -0.612 0.000 2.298 137 C HA 0.469 4.929 4.460 -0.000 0.000 0.323 137 C C -1.562 172.971 174.990 -0.761 0.000 1.284 137 C CA -2.374 56.394 59.018 -0.417 0.000 1.577 137 C CB 0.588 28.257 27.740 -0.119 0.000 2.249 137 C HN 0.851 nan 8.230 nan 0.000 0.497 138 P HA -0.119 nan 4.420 nan 0.000 0.216 138 P C 1.425 178.570 177.300 -0.259 0.000 1.153 138 P CA 1.367 64.252 63.100 -0.358 0.000 0.848 138 P CB 0.160 31.617 31.700 -0.405 0.000 0.787 139 K N -0.649 119.658 120.400 -0.156 0.000 1.978 139 K HA -0.153 4.167 4.320 -0.000 0.000 0.214 139 K C 2.116 178.671 176.600 -0.075 0.000 1.049 139 K CA 1.898 58.136 56.287 -0.082 0.000 0.939 139 K CB -1.176 31.308 32.500 -0.027 0.000 0.721 139 K HN 0.026 nan 8.250 nan 0.000 0.441 140 C N -0.134 119.119 119.300 -0.078 0.000 2.413 140 C HA 0.012 4.471 4.460 -0.000 0.000 0.277 140 C C 1.260 176.209 174.990 -0.068 0.000 1.228 140 C CA 1.425 60.426 59.018 -0.027 0.000 1.731 140 C CB -0.662 27.116 27.740 0.063 0.000 2.042 140 C HN 0.801 nan 8.230 nan 0.000 0.468 141 M N -0.399 119.069 119.600 -0.221 0.000 2.808 141 M HA -0.141 4.339 4.480 -0.000 0.000 0.212 141 M C -0.886 175.418 176.300 0.007 0.000 0.518 141 M CA 0.485 55.709 55.300 -0.127 0.000 0.702 141 M CB -1.425 31.208 32.600 0.055 0.000 2.583 141 M HN 0.480 nan 8.290 nan 0.000 0.608 142 D N 0.182 120.510 120.400 -0.121 0.000 2.523 142 D HA 0.779 5.419 4.640 -0.000 0.000 0.236 142 D C -0.860 175.346 176.300 -0.157 0.000 1.094 142 D CA -0.274 53.660 54.000 -0.110 0.000 0.942 142 D CB 2.395 43.068 40.800 -0.212 0.000 1.447 142 D HN 0.064 nan 8.370 nan 0.000 0.479 143 V N -0.156 119.616 119.914 -0.237 0.000 2.581 143 V HA 0.723 4.843 4.120 -0.000 0.000 0.303 143 V C -1.087 174.751 176.094 -0.426 0.000 1.041 143 V CA -0.517 61.695 62.300 -0.146 0.000 0.907 143 V CB 1.000 32.829 31.823 0.011 0.000 0.994 143 V HN 0.441 nan 8.190 nan 0.000 0.442 144 Y N 0.375 120.689 120.300 0.023 0.000 2.602 144 Y HA 0.695 5.245 4.550 -0.000 0.000 0.342 144 Y C 0.688 176.606 175.900 0.029 0.000 1.029 144 Y CA -0.916 57.196 58.100 0.020 0.000 1.080 144 Y CB 2.158 40.628 38.460 0.016 0.000 1.284 144 Y HN 0.650 nan 8.280 nan 0.000 0.485 145 T N 3.724 118.401 114.554 0.206 0.000 2.806 145 T HA 0.331 4.681 4.350 -0.000 0.000 0.290 145 T C -2.550 172.268 174.700 0.197 0.000 0.966 145 T CA -1.327 60.854 62.100 0.136 0.000 1.060 145 T CB 0.643 69.542 68.868 0.053 0.000 0.927 145 T HN 0.208 nan 8.240 nan 0.000 0.485 146 P HA 0.052 nan 4.420 nan 0.000 0.264 146 P C 0.691 178.198 177.300 0.346 0.000 1.183 146 P CA -0.153 63.143 63.100 0.328 0.000 0.763 146 P CB 0.534 32.493 31.700 0.432 0.000 0.807 147 K N 0.616 121.160 120.400 0.240 0.000 2.217 147 K HA 0.040 4.360 4.320 -0.000 0.000 0.202 147 K C 0.313 176.974 176.600 0.101 0.000 1.051 147 K CA 0.552 56.941 56.287 0.170 0.000 0.952 147 K CB -0.105 32.462 32.500 0.112 0.000 0.736 147 K HN 0.256 nan 8.250 nan 0.000 0.453 148 S N 1.188 116.937 115.700 0.082 0.000 2.601 148 S HA 0.081 4.551 4.470 -0.000 0.000 0.271 148 S C 0.765 175.074 174.600 -0.485 0.000 1.305 148 S CA -0.473 57.653 58.200 -0.123 0.000 1.022 148 S CB 1.650 64.776 63.200 -0.123 0.000 0.940 148 S HN 0.409 nan 8.310 nan 0.000 0.525 149 S N 1.066 116.413 115.700 -0.587 0.000 2.486 149 S HA -0.041 4.429 4.470 -0.000 0.000 0.220 149 S C 1.540 175.795 174.600 -0.576 0.000 1.011 149 S CA -0.279 57.379 58.200 -0.904 0.000 0.921 149 S CB -0.357 62.598 63.200 -0.409 0.000 0.785 149 S HN 0.797 nan 8.310 nan 0.000 0.517 150 R N 1.123 121.318 120.500 -0.507 0.000 2.377 150 R HA 0.042 4.382 4.340 -0.000 0.000 0.207 150 R C 0.274 176.269 176.300 -0.508 0.000 1.075 150 R CA 1.225 57.051 56.100 -0.456 0.000 1.035 150 R CB -0.745 29.227 30.300 -0.548 0.000 0.857 150 R HN 0.586 nan 8.270 nan 0.000 0.475 151 H N -1.321 117.627 119.070 -0.202 0.000 2.767 151 H HA 0.218 4.774 4.556 -0.000 0.000 0.260 151 H C -0.088 175.299 175.328 0.098 0.000 1.172 151 H CA -0.376 55.609 56.048 -0.106 0.000 1.048 151 H CB 0.545 30.187 29.762 -0.200 0.000 1.697 151 H HN 0.414 nan 8.280 nan 0.000 0.606 152 H N 0.001 118.993 119.070 -0.130 0.000 2.505 152 H HA 0.126 4.682 4.556 -0.000 0.000 0.289 152 H C 0.322 175.364 175.328 -0.476 0.000 1.052 152 H CA 0.042 55.926 56.048 -0.274 0.000 1.156 152 H CB 0.606 30.154 29.762 -0.356 0.000 1.507 152 H HN 0.488 nan 8.280 nan 0.000 0.548 153 H N -0.337 118.867 119.070 0.224 0.000 2.885 153 H HA 0.170 4.726 4.556 -0.000 0.000 0.254 153 H C -0.039 175.434 175.328 0.242 0.000 1.185 153 H CA -0.072 56.088 56.048 0.187 0.000 1.029 153 H CB 0.870 30.716 29.762 0.140 0.000 1.743 153 H HN 0.065 nan 8.280 nan 0.000 0.632 154 T N 1.624 116.385 114.554 0.345 0.000 2.767 154 T HA 0.080 4.429 4.350 -0.000 0.000 0.284 154 T C 0.185 175.082 174.700 0.328 0.000 0.973 154 T CA -0.551 61.825 62.100 0.459 0.000 0.996 154 T CB 2.022 71.215 68.868 0.541 0.000 0.927 154 T HN 0.103 nan 8.240 nan 0.000 0.456 155 D N 2.173 122.682 120.400 0.182 0.000 2.383 155 D HA 0.127 4.767 4.640 -0.000 0.000 0.252 155 D C 1.399 177.709 176.300 0.017 0.000 1.166 155 D CA 0.128 54.030 54.000 -0.164 0.000 0.879 155 D CB 1.453 41.733 40.800 -0.867 0.000 1.164 155 D HN 0.721 nan 8.370 nan 0.000 0.462 156 G N 2.979 111.828 108.800 0.082 0.000 2.432 156 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.219 156 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.219 156 G C 1.393 176.403 174.900 0.183 0.000 1.135 156 G CA 0.877 46.092 45.100 0.192 0.000 0.767 156 G HN 0.592 nan 8.290 nan 0.000 0.550 157 A N -0.061 122.765 122.820 0.010 0.000 2.125 157 A HA 0.051 4.371 4.320 -0.000 0.000 0.219 157 A C 1.888 179.549 177.584 0.127 0.000 1.156 157 A CA 0.925 52.977 52.037 0.025 0.000 0.671 157 A CB -0.459 18.514 19.000 -0.044 0.000 0.794 157 A HN 0.403 nan 8.150 nan 0.000 0.459 158 Y N -2.173 118.192 120.300 0.108 0.000 2.529 158 Y HA 0.173 4.723 4.550 -0.000 0.000 0.290 158 Y C 1.098 176.696 175.900 -0.502 0.000 1.177 158 Y CA -0.206 57.837 58.100 -0.094 0.000 1.305 158 Y CB -0.534 37.931 38.460 0.007 0.000 1.047 158 Y HN 0.418 nan 8.280 nan 0.000 0.522 159 F N -1.563 118.504 119.950 0.195 0.000 2.729 159 F HA 0.486 5.013 4.527 -0.000 0.000 0.304 159 F C 1.539 177.363 175.800 0.040 0.000 1.008 159 F CA 0.302 58.330 58.000 0.047 0.000 1.188 159 F CB 0.103 39.078 39.000 -0.041 0.000 0.980 159 F HN -0.077 nan 8.300 nan 0.000 0.627 160 G N 0.780 109.707 108.800 0.212 0.000 2.795 160 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.664 160 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.664 160 G C 0.633 175.613 174.900 0.134 0.000 1.381 160 G CA -0.027 45.162 45.100 0.147 0.000 0.853 160 G HN 0.406 nan 8.290 nan 0.000 0.545 161 T N -3.011 111.602 114.554 0.100 0.000 3.037 161 T HA 0.403 4.753 4.350 -0.000 0.000 0.251 161 T C 2.066 176.825 174.700 0.097 0.000 1.079 161 T CA 1.328 63.474 62.100 0.078 0.000 1.067 161 T CB 0.619 69.527 68.868 0.067 0.000 0.948 161 T HN 1.811 nan 8.240 nan 0.000 0.496 162 G N -0.016 108.854 108.800 0.116 0.000 3.020 162 G HA2 0.179 4.139 3.960 -0.000 0.000 0.217 162 G HA3 0.179 4.139 3.960 -0.000 0.000 0.217 162 G C 0.876 175.806 174.900 0.050 0.000 1.144 162 G CA -0.158 45.035 45.100 0.154 0.000 0.760 162 G HN 0.374 nan 8.290 nan 0.000 0.548 163 F N 3.217 123.110 119.950 -0.095 0.000 2.043 163 F HA -0.060 4.467 4.527 -0.000 0.000 0.297 163 F C -0.143 175.503 175.800 -0.256 0.000 1.121 163 F CA 1.365 59.272 58.000 -0.154 0.000 1.199 163 F CB -1.031 37.891 39.000 -0.130 0.000 0.968 163 F HN 0.079 nan 8.300 nan 0.000 0.478 164 P HA -0.199 nan 4.420 nan 0.000 0.216 164 P C 1.536 178.429 177.300 -0.678 0.000 1.153 164 P CA 2.320 64.815 63.100 -1.009 0.000 0.858 164 P CB -0.327 30.839 31.700 -0.889 0.000 0.789 165 H N -1.580 117.291 119.070 -0.332 0.000 2.270 165 H HA -0.057 4.499 4.556 -0.000 0.000 0.299 165 H C 2.013 177.247 175.328 -0.156 0.000 1.077 165 H CA 1.274 57.226 56.048 -0.161 0.000 1.294 165 H CB -1.134 28.536 29.762 -0.153 0.000 1.371 165 H HN 0.047 nan 8.280 nan 0.000 0.491 166 M N 0.577 120.122 119.600 -0.092 0.000 2.108 166 M HA -0.174 4.306 4.480 -0.000 0.000 0.257 166 M C 2.675 178.848 176.300 -0.212 0.000 1.071 166 M CA 1.053 56.283 55.300 -0.117 0.000 1.093 166 M CB -1.145 31.401 32.600 -0.089 0.000 1.345 166 M HN 0.242 nan 8.290 nan 0.000 0.403 167 L N -0.707 120.249 121.223 -0.445 0.000 1.989 167 L HA -0.242 4.097 4.340 -0.000 0.000 0.211 167 L C 2.153 178.775 176.870 -0.413 0.000 1.071 167 L CA 1.669 56.190 54.840 -0.531 0.000 0.749 167 L CB -0.396 41.064 42.059 -0.998 0.000 0.890 167 L HN 0.078 nan 8.230 nan 0.000 0.431 168 F N -1.006 118.825 119.950 -0.198 0.000 2.407 168 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 168 F C 1.703 177.479 175.800 -0.041 0.000 1.097 168 F CA 0.541 58.496 58.000 -0.075 0.000 1.422 168 F CB -0.287 38.681 39.000 -0.054 0.000 1.067 168 F HN 0.171 nan 8.300 nan 0.000 0.539 169 M N -0.244 119.398 119.600 0.070 0.000 3.310 169 M HA 0.260 4.740 4.480 -0.000 0.000 0.233 169 M C -0.013 176.254 176.300 -0.056 0.000 1.267 169 M CA 0.177 55.492 55.300 0.025 0.000 1.301 169 M CB -0.554 32.056 32.600 0.017 0.000 1.186 169 M HN -0.059 nan 8.290 nan 0.000 0.515 170 V N -1.391 118.459 119.914 -0.107 0.000 3.310 170 V HA 0.102 4.222 4.120 -0.000 0.000 0.253 170 V C -0.137 175.682 176.094 -0.458 0.000 1.782 170 V CA -0.210 61.921 62.300 -0.282 0.000 1.024 170 V CB 0.229 31.840 31.823 -0.353 0.000 0.927 170 V HN 0.420 nan 8.190 nan 0.000 0.360 171 H N -0.066 119.001 119.070 -0.006 0.000 2.616 171 H HA 0.300 4.856 4.556 -0.000 0.000 0.229 171 H C -2.178 173.291 175.328 0.235 0.000 1.418 171 H CA -1.324 54.767 56.048 0.073 0.000 1.248 171 H CB 1.199 30.898 29.762 -0.104 0.000 1.822 171 H HN 0.257 nan 8.280 nan 0.000 0.522 172 P HA -0.195 nan 4.420 nan 0.000 0.217 172 P C 1.779 179.234 177.300 0.258 0.000 1.148 172 P CA 1.216 64.463 63.100 0.246 0.000 0.828 172 P CB 0.382 32.162 31.700 0.135 0.000 0.783 173 E N -1.052 119.299 120.200 0.252 0.000 2.331 173 E HA -0.222 4.127 4.350 -0.000 0.000 0.199 173 E C 1.038 177.684 176.600 0.077 0.000 1.008 173 E CA 1.443 57.925 56.400 0.137 0.000 0.843 173 E CB -1.183 28.578 29.700 0.100 0.000 0.761 173 E HN 0.380 nan 8.360 nan 0.000 0.507 174 Y N 0.773 121.217 120.300 0.240 0.000 2.500 174 Y HA 0.209 4.759 4.550 -0.000 0.000 0.270 174 Y C 1.365 177.501 175.900 0.394 0.000 1.134 174 Y CA -0.318 57.979 58.100 0.327 0.000 1.293 174 Y CB 0.139 38.791 38.460 0.320 0.000 1.063 174 Y HN -0.129 nan 8.280 nan 0.000 0.534 175 R N 1.815 122.531 120.500 0.360 0.000 2.570 175 R HA 0.071 4.411 4.340 -0.000 0.000 0.277 175 R C -2.603 173.711 176.300 0.023 0.000 1.039 175 R CA -1.222 54.878 56.100 0.000 0.000 1.065 175 R CB 0.007 30.287 30.300 -0.033 0.000 0.964 175 R HN -0.044 nan 8.270 nan 0.000 0.428 176 P HA 0.196 nan 4.420 nan 0.000 0.279 176 P C -1.209 176.084 177.300 -0.012 0.000 1.252 176 P CA -0.556 62.548 63.100 0.007 0.000 0.811 176 P CB 0.792 32.497 31.700 0.009 0.000 1.035 177 K N 1.806 122.207 120.400 0.002 0.000 2.270 177 K HA 0.290 4.610 4.320 -0.000 0.000 0.276 177 K C 0.390 176.990 176.600 -0.000 0.000 1.023 177 K CA -0.212 56.075 56.287 -0.000 0.000 0.955 177 K CB 0.229 32.732 32.500 0.004 0.000 0.975 177 K HN 0.219 nan 8.250 nan 0.000 0.471 178 R N 2.407 122.906 120.500 -0.002 0.000 2.784 178 R HA 0.111 4.451 4.340 -0.000 0.000 0.266 178 R C -2.217 174.093 176.300 0.016 0.000 1.044 178 R CA -1.893 54.208 56.100 0.003 0.000 1.151 178 R CB -0.480 29.820 30.300 0.000 0.000 1.037 178 R HN 0.439 nan 8.270 nan 0.000 0.478 179 P HA -0.034 nan 4.420 nan 0.000 0.256 179 P C -0.376 176.952 177.300 0.045 0.000 1.173 179 P CA 0.496 63.627 63.100 0.053 0.000 0.768 179 P CB 0.614 32.358 31.700 0.074 0.000 0.758 180 A N 3.590 126.442 122.820 0.053 0.000 2.066 180 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 180 A C 0.700 178.314 177.584 0.050 0.000 1.157 180 A CA 1.222 53.284 52.037 0.042 0.000 0.670 180 A CB -0.433 18.591 19.000 0.039 0.000 0.804 180 A HN 0.546 nan 8.150 nan 0.000 0.453 181 N N -1.865 116.894 118.700 0.099 0.000 2.469 181 N HA 0.559 5.299 4.740 -0.000 0.000 0.286 181 N C -0.727 174.736 175.510 -0.077 0.000 1.275 181 N CA -0.550 52.549 53.050 0.082 0.000 0.790 181 N CB 1.161 39.804 38.487 0.260 0.000 1.446 181 N HN 0.355 nan 8.380 nan 0.000 0.501 182 Q N 0.118 119.638 119.800 -0.467 0.000 2.511 182 Q HA 0.383 4.722 4.340 -0.000 0.000 0.289 182 Q C -1.548 173.767 176.000 -1.142 0.000 1.021 182 Q CA -0.716 54.658 55.803 -0.714 0.000 0.785 182 Q CB 1.815 30.379 28.738 -0.290 0.000 1.472 182 Q HN 0.602 nan 8.270 nan 0.000 0.411 183 F N 2.473 121.854 119.950 -0.947 0.000 2.504 183 F HA 0.410 4.936 4.527 -0.000 0.000 0.369 183 F C -1.014 174.622 175.800 -0.274 0.000 1.082 183 F CA -0.330 57.368 58.000 -0.503 0.000 1.216 183 F CB 0.692 39.624 39.000 -0.112 0.000 1.108 183 F HN 0.213 nan 8.300 nan 0.000 0.554 184 V N 8.250 127.711 119.914 -0.755 0.000 2.325 184 V HA 0.264 4.384 4.120 -0.000 0.000 0.280 184 V C -2.034 173.549 176.094 -0.853 0.000 1.016 184 V CA -1.657 60.212 62.300 -0.719 0.000 0.818 184 V CB 0.876 32.484 31.823 -0.359 0.000 1.019 184 V HN 0.641 nan 8.190 nan 0.000 0.434 185 P HA 0.321 nan 4.420 nan 0.000 0.268 185 P C -0.761 176.388 177.300 -0.252 0.000 1.204 185 P CA -0.156 62.597 63.100 -0.578 0.000 0.768 185 P CB 0.733 32.197 31.700 -0.392 0.000 0.842 186 R N 2.017 122.451 120.500 -0.109 0.000 2.604 186 R HA 0.431 4.771 4.340 -0.000 0.000 0.270 186 R C 0.263 176.553 176.300 -0.017 0.000 1.052 186 R CA -0.946 55.131 56.100 -0.037 0.000 0.902 186 R CB 1.130 31.404 30.300 -0.043 0.000 1.233 186 R HN 0.214 nan 8.270 nan 0.000 0.455 187 L N 0.566 121.817 121.223 0.047 0.000 2.145 187 L HA 0.225 4.565 4.340 -0.000 0.000 0.201 187 L C -0.052 176.680 176.870 -0.231 0.000 1.075 187 L CA 0.995 55.826 54.840 -0.015 0.000 0.773 187 L CB 0.423 42.597 42.059 0.192 0.000 0.936 187 L HN 0.668 nan 8.230 nan 0.000 0.451 188 Y N -1.262 119.089 120.300 0.085 0.000 2.721 188 Y HA 0.341 4.891 4.550 -0.000 0.000 0.284 188 Y C 0.702 176.507 175.900 -0.157 0.000 0.976 188 Y CA 0.072 58.174 58.100 0.004 0.000 1.142 188 Y CB 0.967 39.461 38.460 0.057 0.000 1.168 188 Y HN 0.109 nan 8.280 nan 0.000 0.615 189 G N -0.246 108.523 108.800 -0.052 0.000 2.225 189 G HA2 -0.314 3.645 3.960 -0.000 0.000 0.254 189 G HA3 -0.314 3.645 3.960 -0.000 0.000 0.254 189 G C -0.182 174.591 174.900 -0.212 0.000 0.988 189 G CA -0.285 44.711 45.100 -0.174 0.000 0.625 189 G HN 0.218 nan 8.290 nan 0.000 0.527 190 F N 2.468 122.446 119.950 0.047 0.000 2.411 190 F HA 0.494 5.021 4.527 -0.000 0.000 0.355 190 F C 0.916 176.707 175.800 -0.015 0.000 1.117 190 F CA -1.219 56.796 58.000 0.025 0.000 1.139 190 F CB 1.184 40.218 39.000 0.056 0.000 1.120 190 F HN -0.196 nan 8.300 nan 0.000 0.493 191 K N 5.822 126.327 120.400 0.174 0.000 2.382 191 K HA 0.185 4.504 4.320 -0.000 0.000 0.286 191 K C -0.056 176.557 176.600 0.022 0.000 1.062 191 K CA 0.280 56.577 56.287 0.016 0.000 1.000 191 K CB 0.229 32.708 32.500 -0.035 0.000 0.954 191 K HN 0.581 nan 8.250 nan 0.000 0.470 192 I N 2.621 123.177 120.570 -0.024 0.000 2.395 192 I HA 0.133 4.303 4.170 -0.000 0.000 0.289 192 I C 0.360 176.473 176.117 -0.006 0.000 1.023 192 I CA -0.252 61.052 61.300 0.008 0.000 1.350 192 I CB 0.459 38.465 38.000 0.011 0.000 1.409 192 I HN 0.461 nan 8.210 nan 0.000 0.507 193 H N 5.429 124.487 119.070 -0.020 0.000 2.924 193 H HA 0.450 5.006 4.556 -0.000 0.000 0.333 193 H C -2.159 173.159 175.328 -0.017 0.000 0.979 193 H CA -1.439 54.593 56.048 -0.026 0.000 1.326 193 H CB 1.644 31.389 29.762 -0.027 0.000 1.600 193 H HN 0.534 nan 8.280 nan 0.000 0.520 194 P HA 0.000 nan 4.420 nan 0.000 0.216 194 P CA 0.000 63.237 63.100 0.228 0.000 0.800 194 P CB 0.000 31.791 31.700 0.152 0.000 0.726