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 2gwh_1_B DATA FIRST_RESID 15 DATA SEQUENCE KRLSVNYVKG ILQPTDTCDI WDKIWNFQAK PDDLLISTYP KAGTTWTQEI DATA SEQUENCE VELIQNEGDV EKSKRAPTHQ RFPFLEMKIP SLGSGLEQAH AMPSPRILKT DATA SEQUENCE HLPFHLLPPS LLEKNCKIIY VARNPKDNMV SYYHFQRMNK ALPAPGTWEE DATA SEQUENCE YFETFLAGKV CWGSWHEHVK GWWEAKDKHR ILYLFYEDMK KNPKHEIQKL DATA SEQUENCE AEFIGKKLDD KVLDKIVHYT SFDVMKQNPM ANYSSIPAEI MDHSISPFMR DATA SEQUENCE KGAVGDWKKH FTVAQNERFD EDYKKKMTDT RLTFHFQF 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.598 176.600 -0.003 0.000 0.988 15 K CA 0.000 56.288 56.287 0.002 0.000 0.838 15 K CB 0.000 32.503 32.500 0.005 0.000 1.064 16 R N 2.920 123.418 120.500 -0.004 0.000 2.589 16 R HA 0.480 4.820 4.340 -0.000 0.000 0.293 16 R C -0.313 175.984 176.300 -0.006 0.000 0.963 16 R CA -1.080 55.015 56.100 -0.008 0.000 0.905 16 R CB 1.080 31.373 30.300 -0.011 0.000 1.144 16 R HN 0.286 nan 8.270 nan 0.000 0.459 17 L N 1.802 123.022 121.223 -0.006 0.000 2.380 17 L HA 0.144 4.484 4.340 -0.000 0.000 0.273 17 L C 0.589 177.452 176.870 -0.012 0.000 1.138 17 L CA 0.225 55.062 54.840 -0.005 0.000 0.832 17 L CB 1.169 43.228 42.059 -0.000 0.000 1.124 17 L HN 0.662 nan 8.230 nan 0.000 0.454 18 S N 2.353 118.045 115.700 -0.013 0.000 2.560 18 S HA 0.448 4.917 4.470 -0.000 0.000 0.284 18 S C -0.086 174.491 174.600 -0.040 0.000 1.327 18 S CA -0.861 57.326 58.200 -0.022 0.000 1.055 18 S CB 0.727 63.917 63.200 -0.015 0.000 0.868 18 S HN 0.541 nan 8.310 nan 0.000 0.506 19 V N 0.612 120.490 119.914 -0.060 0.000 2.630 19 V HA 0.719 4.838 4.120 -0.000 0.000 0.305 19 V C -0.452 175.565 176.094 -0.128 0.000 1.046 19 V CA -0.991 61.246 62.300 -0.105 0.000 0.934 19 V CB 1.454 33.198 31.823 -0.131 0.000 1.003 19 V HN 0.933 nan 8.190 nan 0.000 0.451 20 N N 0.881 119.482 118.700 -0.165 0.000 2.284 20 N HA 0.427 5.167 4.740 -0.000 0.000 0.289 20 N C -1.589 173.792 175.510 -0.214 0.000 1.179 20 N CA -0.425 52.543 53.050 -0.137 0.000 0.774 20 N CB 2.129 40.583 38.487 -0.055 0.000 1.548 20 N HN 0.777 nan 8.380 nan 0.000 0.473 21 Y N 0.514 120.765 120.300 -0.083 0.000 2.544 21 Y HA 0.148 4.698 4.550 -0.000 0.000 0.330 21 Y C 0.443 176.264 175.900 -0.131 0.000 1.136 21 Y CA 0.180 58.216 58.100 -0.106 0.000 1.417 21 Y CB 0.476 38.885 38.460 -0.085 0.000 1.229 21 Y HN 0.065 nan 8.280 nan 0.000 0.532 22 V N 5.264 125.154 119.914 -0.040 0.000 2.482 22 V HA 0.248 4.368 4.120 -0.000 0.000 0.295 22 V C -0.310 175.597 176.094 -0.311 0.000 1.026 22 V CA -1.694 60.506 62.300 -0.167 0.000 0.856 22 V CB 1.538 33.252 31.823 -0.181 0.000 1.001 22 V HN 0.720 nan 8.190 nan 0.000 0.424 23 K N 3.699 123.887 120.400 -0.353 0.000 3.077 23 K HA -0.241 4.079 4.320 -0.000 0.000 0.264 23 K C 1.121 177.608 176.600 -0.189 0.000 1.008 23 K CA 0.972 57.015 56.287 -0.408 0.000 0.740 23 K CB -1.617 30.369 32.500 -0.858 0.000 1.273 23 K HN 1.790 nan 8.250 nan 0.000 0.477 24 G N -0.185 108.575 108.800 -0.067 0.000 2.176 24 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.253 24 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.253 24 G C 0.218 175.235 174.900 0.193 0.000 0.979 24 G CA 0.390 45.505 45.100 0.026 0.000 0.641 24 G HN 0.678 nan 8.290 nan 0.000 0.530 25 I N -1.772 118.890 120.570 0.154 0.000 2.569 25 I HA 0.773 4.942 4.170 -0.000 0.000 0.296 25 I C 0.397 176.441 176.117 -0.122 0.000 1.028 25 I CA -1.678 59.680 61.300 0.098 0.000 1.082 25 I CB 1.627 39.655 38.000 0.047 0.000 1.264 25 I HN -0.078 nan 8.210 nan 0.000 0.429 26 L N 5.058 126.091 121.223 -0.317 0.000 2.453 26 L HA 0.257 4.597 4.340 -0.000 0.000 0.272 26 L C 0.064 176.648 176.870 -0.476 0.000 1.182 26 L CA 0.144 54.669 54.840 -0.525 0.000 0.858 26 L CB 0.273 42.039 42.059 -0.488 0.000 1.120 26 L HN 0.608 nan 8.230 nan 0.000 0.474 27 Q N 4.006 123.535 119.800 -0.452 0.000 2.372 27 Q HA 0.357 4.697 4.340 -0.000 0.000 0.273 27 Q C -2.366 173.443 176.000 -0.318 0.000 1.078 27 Q CA -1.860 53.629 55.803 -0.523 0.000 0.806 27 Q CB 2.379 30.881 28.738 -0.393 0.000 1.332 27 Q HN 0.294 nan 8.270 nan 0.000 0.435 28 P HA 0.099 nan 4.420 nan 0.000 0.237 28 P C -0.503 176.756 177.300 -0.068 0.000 1.788 28 P CA 0.248 63.292 63.100 -0.092 0.000 1.061 28 P CB 0.182 31.901 31.700 0.032 0.000 1.967 29 T N 0.812 115.318 114.554 -0.080 0.000 2.821 29 T HA 0.375 4.725 4.350 -0.000 0.000 0.306 29 T C -1.237 173.442 174.700 -0.035 0.000 1.313 29 T CA -0.541 61.531 62.100 -0.046 0.000 1.012 29 T CB 1.449 70.292 68.868 -0.043 0.000 1.298 29 T HN 0.146 nan 8.240 nan 0.000 0.502 30 D N -0.059 120.333 120.400 -0.012 0.000 2.447 30 D HA 0.241 4.880 4.640 -0.000 0.000 0.265 30 D C 1.485 177.786 176.300 0.002 0.000 1.250 30 D CA 0.205 54.202 54.000 -0.004 0.000 1.046 30 D CB -0.010 40.794 40.800 0.005 0.000 1.095 30 D HN 0.537 nan 8.370 nan 0.000 0.555 31 T N -3.721 110.838 114.554 0.007 0.000 3.148 31 T HA -0.032 4.318 4.350 -0.000 0.000 0.253 31 T C 0.997 175.711 174.700 0.023 0.000 1.134 31 T CA -0.348 61.760 62.100 0.013 0.000 1.051 31 T CB -0.942 67.933 68.868 0.012 0.000 0.959 31 T HN 0.470 nan 8.240 nan 0.000 0.525 32 C N 3.601 122.916 119.300 0.026 0.000 2.311 32 C HA 0.334 4.793 4.460 -0.000 0.000 0.357 32 C C 0.445 175.465 174.990 0.050 0.000 1.086 32 C CA -1.300 57.739 59.018 0.035 0.000 1.486 32 C CB -2.376 25.383 27.740 0.031 0.000 1.974 32 C HN 0.551 nan 8.230 nan 0.000 0.508 33 D N 3.705 124.140 120.400 0.059 0.000 2.389 33 D HA 0.116 4.756 4.640 -0.000 0.000 0.263 33 D C 0.993 177.361 176.300 0.114 0.000 1.255 33 D CA 0.346 54.401 54.000 0.091 0.000 0.914 33 D CB 0.438 41.291 40.800 0.089 0.000 1.116 33 D HN 0.686 nan 8.370 nan 0.000 0.502 34 I N 1.651 122.305 120.570 0.140 0.000 3.856 34 I HA 0.252 4.421 4.170 -0.000 0.000 0.330 34 I C 1.388 177.611 176.117 0.177 0.000 1.546 34 I CA -0.963 60.414 61.300 0.129 0.000 1.132 34 I CB 0.093 38.146 38.000 0.088 0.000 1.157 34 I HN 0.474 nan 8.210 nan 0.000 0.440 35 W N 2.725 124.055 121.300 0.051 0.000 2.338 35 W HA -0.217 4.443 4.660 -0.000 0.000 0.304 35 W C 1.282 177.880 176.519 0.131 0.000 1.212 35 W CA 1.755 59.146 57.345 0.076 0.000 1.264 35 W CB 0.047 29.532 29.460 0.042 0.000 1.142 35 W HN 0.305 nan 8.180 nan 0.000 0.512 36 D N 0.424 120.847 120.400 0.038 0.000 2.149 36 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 36 D C 2.007 178.280 176.300 -0.045 0.000 0.990 36 D CA 1.766 55.753 54.000 -0.021 0.000 0.839 36 D CB -0.433 40.410 40.800 0.072 0.000 0.948 36 D HN 0.278 nan 8.370 nan 0.000 0.460 37 K N 0.106 120.494 120.400 -0.021 0.000 2.057 37 K HA -0.067 4.252 4.320 -0.000 0.000 0.207 37 K C 2.308 178.882 176.600 -0.043 0.000 1.049 37 K CA 0.670 56.961 56.287 0.006 0.000 0.931 37 K CB -0.041 32.484 32.500 0.042 0.000 0.714 37 K HN 0.187 nan 8.250 nan 0.000 0.440 38 I N 0.160 120.624 120.570 -0.176 0.000 2.202 38 I HA -0.274 3.895 4.170 -0.000 0.000 0.242 38 I C 2.400 178.317 176.117 -0.334 0.000 1.091 38 I CA 1.046 62.186 61.300 -0.267 0.000 1.368 38 I CB -0.334 37.423 38.000 -0.406 0.000 1.058 38 I HN 0.423 nan 8.210 nan 0.000 0.410 39 W N 2.520 123.332 121.300 -0.815 0.000 2.342 39 W HA -0.218 4.442 4.660 -0.000 0.000 0.297 39 W C 1.381 177.770 176.519 -0.218 0.000 1.213 39 W CA 1.633 58.624 57.345 -0.591 0.000 1.251 39 W CB -0.351 28.725 29.460 -0.638 0.000 1.136 39 W HN 0.200 nan 8.180 nan 0.000 0.526 40 N N 0.220 118.883 118.700 -0.063 0.000 2.370 40 N HA -0.064 4.676 4.740 -0.000 0.000 0.198 40 N C 0.065 175.551 175.510 -0.041 0.000 1.156 40 N CA -0.359 52.654 53.050 -0.061 0.000 0.839 40 N CB -0.479 38.031 38.487 0.039 0.000 0.989 40 N HN -0.095 nan 8.380 nan 0.000 0.468 41 F N 2.487 122.341 119.950 -0.159 0.000 2.623 41 F HA -0.120 4.406 4.527 -0.000 0.000 0.386 41 F C 0.279 176.038 175.800 -0.069 0.000 1.068 41 F CA -0.093 57.859 58.000 -0.081 0.000 1.265 41 F CB 0.370 39.303 39.000 -0.111 0.000 1.026 41 F HN 0.103 nan 8.300 nan 0.000 0.568 42 Q N 6.141 125.420 119.800 -0.868 0.000 2.406 42 Q HA 0.528 4.867 4.340 -0.000 0.000 0.242 42 Q C -0.036 175.307 176.000 -1.095 0.000 1.036 42 Q CA -0.550 54.809 55.803 -0.739 0.000 0.904 42 Q CB 1.007 29.509 28.738 -0.394 0.000 1.244 42 Q HN 0.778 nan 8.270 nan 0.000 0.478 43 A N 3.409 125.820 122.820 -0.682 0.000 2.271 43 A HA 0.531 4.850 4.320 -0.000 0.000 0.288 43 A C -0.318 177.168 177.584 -0.163 0.000 1.094 43 A CA -0.441 51.409 52.037 -0.312 0.000 0.828 43 A CB 0.705 19.711 19.000 0.010 0.000 1.091 43 A HN 0.618 nan 8.150 nan 0.000 0.493 44 K N 0.678 121.050 120.400 -0.048 0.000 2.328 44 K HA 0.438 4.758 4.320 -0.000 0.000 0.246 44 K C -2.243 174.358 176.600 0.003 0.000 0.955 44 K CA -1.788 54.482 56.287 -0.029 0.000 0.817 44 K CB 1.854 34.347 32.500 -0.012 0.000 1.208 44 K HN 0.258 nan 8.250 nan 0.000 0.432 45 P HA -0.180 nan 4.420 nan 0.000 0.221 45 P C 0.166 177.468 177.300 0.004 0.000 1.145 45 P CA 1.263 64.362 63.100 -0.000 0.000 0.795 45 P CB 0.134 31.828 31.700 -0.010 0.000 0.775 46 D N -2.453 117.951 120.400 0.007 0.000 2.340 46 D HA 0.001 4.640 4.640 -0.000 0.000 0.217 46 D C -0.120 176.196 176.300 0.028 0.000 1.081 46 D CA -0.104 53.900 54.000 0.006 0.000 0.842 46 D CB -0.791 40.010 40.800 0.001 0.000 0.934 46 D HN 0.005 nan 8.370 nan 0.000 0.511 47 D N 0.960 121.391 120.400 0.051 0.000 2.455 47 D HA 0.159 4.799 4.640 -0.000 0.000 0.241 47 D C 0.305 176.649 176.300 0.072 0.000 1.138 47 D CA 0.176 54.227 54.000 0.085 0.000 0.877 47 D CB 1.286 42.167 40.800 0.137 0.000 1.187 47 D HN 0.192 nan 8.370 nan 0.000 0.451 48 L N 2.153 123.419 121.223 0.072 0.000 2.325 48 L HA 0.495 4.835 4.340 -0.000 0.000 0.278 48 L C -0.421 176.486 176.870 0.062 0.000 1.023 48 L CA -1.113 53.764 54.840 0.063 0.000 0.811 48 L CB 1.521 43.605 42.059 0.042 0.000 1.249 48 L HN 0.132 nan 8.230 nan 0.000 0.431 49 L N 3.473 124.736 121.223 0.066 0.000 2.381 49 L HA 0.591 4.931 4.340 -0.000 0.000 0.274 49 L C -0.992 175.863 176.870 -0.025 0.000 0.988 49 L CA -0.087 54.773 54.840 0.034 0.000 0.824 49 L CB 1.717 43.830 42.059 0.090 0.000 1.263 49 L HN 0.349 nan 8.230 nan 0.000 0.410 50 I N 3.858 124.360 120.570 -0.114 0.000 2.321 50 I HA 0.501 4.671 4.170 -0.000 0.000 0.291 50 I C 0.041 176.015 176.117 -0.239 0.000 0.998 50 I CA 0.251 61.431 61.300 -0.200 0.000 1.227 50 I CB 1.669 39.505 38.000 -0.274 0.000 1.368 50 I HN 0.627 nan 8.210 nan 0.000 0.466 51 S N 4.572 120.087 115.700 -0.309 0.000 2.502 51 S HA 0.877 5.347 4.470 -0.000 0.000 0.304 51 S C -0.555 173.704 174.600 -0.569 0.000 1.097 51 S CA -0.348 57.630 58.200 -0.371 0.000 1.045 51 S CB 0.734 63.592 63.200 -0.570 0.000 1.019 51 S HN 0.723 nan 8.310 nan 0.000 0.481 52 T N 2.099 116.419 114.554 -0.391 0.000 2.932 52 T HA 0.435 4.785 4.350 -0.000 0.000 0.318 52 T C -1.037 173.509 174.700 -0.257 0.000 1.265 52 T CA -0.660 61.131 62.100 -0.515 0.000 1.036 52 T CB 0.620 69.264 68.868 -0.374 0.000 1.209 52 T HN 0.552 nan 8.240 nan 0.000 0.484 53 Y N 2.829 122.800 120.300 -0.547 0.000 2.578 53 Y HA 0.363 4.913 4.550 -0.000 0.000 0.339 53 Y C -2.382 173.096 175.900 -0.703 0.000 1.231 53 Y CA -1.247 56.405 58.100 -0.746 0.000 1.461 53 Y CB 0.410 38.591 38.460 -0.465 0.000 1.323 53 Y HN 0.460 nan 8.280 nan 0.000 0.590 54 P HA -0.060 nan 4.420 nan 0.000 0.261 54 P C -0.714 176.022 177.300 -0.940 0.000 1.183 54 P CA 0.898 63.019 63.100 -1.633 0.000 0.761 54 P CB 0.339 30.957 31.700 -1.802 0.000 0.785 55 K N 1.306 121.259 120.400 -0.744 0.000 3.509 55 K HA -0.194 4.126 4.320 -0.000 0.000 0.302 55 K C 0.986 177.411 176.600 -0.291 0.000 1.355 55 K CA 1.388 57.370 56.287 -0.508 0.000 0.953 55 K CB -2.661 29.578 32.500 -0.435 0.000 1.321 55 K HN 0.548 nan 8.250 nan 0.000 0.461 56 A N 0.466 123.155 122.820 -0.218 0.000 2.206 56 A HA 0.436 4.756 4.320 -0.000 0.000 0.211 56 A C 1.363 178.949 177.584 0.005 0.000 1.158 56 A CA 1.631 53.602 52.037 -0.110 0.000 0.761 56 A CB 0.053 18.992 19.000 -0.102 0.000 0.801 56 A HN 1.124 nan 8.150 nan 0.000 0.473 57 G N -2.095 106.722 108.800 0.029 0.000 2.245 57 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.116 57 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.116 57 G C 0.530 175.498 174.900 0.114 0.000 1.054 57 G CA 0.413 45.686 45.100 0.289 0.000 0.728 57 G HN 0.255 nan 8.290 nan 0.000 0.483 58 T N 0.379 114.925 114.554 -0.013 0.000 2.674 58 T HA -0.120 4.230 4.350 -0.000 0.000 0.265 58 T C 2.557 177.251 174.700 -0.009 0.000 1.039 58 T CA 2.287 64.335 62.100 -0.087 0.000 1.150 58 T CB -0.358 68.426 68.868 -0.140 0.000 0.864 58 T HN 0.366 nan 8.240 nan 0.000 0.427 59 T N 0.645 115.284 114.554 0.142 0.000 2.746 59 T HA -0.109 4.241 4.350 -0.000 0.000 0.267 59 T C 1.491 176.344 174.700 0.254 0.000 1.039 59 T CA 1.041 63.279 62.100 0.231 0.000 1.142 59 T CB -0.380 68.737 68.868 0.415 0.000 0.866 59 T HN 0.453 nan 8.240 nan 0.000 0.444 60 W N 2.309 123.653 121.300 0.073 0.000 2.335 60 W HA -0.142 4.517 4.660 -0.000 0.000 0.311 60 W C 2.238 178.741 176.519 -0.026 0.000 1.213 60 W CA 1.400 58.773 57.345 0.046 0.000 1.274 60 W CB -1.202 28.297 29.460 0.066 0.000 1.148 60 W HN 0.172 nan 8.180 nan 0.000 0.498 61 T N 0.756 115.303 114.554 -0.012 0.000 2.777 61 T HA -0.228 4.122 4.350 -0.000 0.000 0.266 61 T C 1.754 176.331 174.700 -0.206 0.000 1.040 61 T CA 1.859 63.826 62.100 -0.223 0.000 1.141 61 T CB -0.338 68.368 68.868 -0.270 0.000 0.868 61 T HN 0.255 nan 8.240 nan 0.000 0.444 62 Q N 0.454 120.100 119.800 -0.256 0.000 2.096 62 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 62 Q C 2.415 178.245 176.000 -0.284 0.000 0.982 62 Q CA 1.476 56.959 55.803 -0.534 0.000 0.850 62 Q CB -0.137 28.071 28.738 -0.884 0.000 0.901 62 Q HN 0.410 nan 8.270 nan 0.000 0.422 63 E N 0.831 121.014 120.200 -0.028 0.000 2.051 63 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 63 E C 1.704 178.354 176.600 0.084 0.000 0.991 63 E CA 1.092 57.562 56.400 0.117 0.000 0.799 63 E CB -0.153 29.662 29.700 0.192 0.000 0.748 63 E HN 0.312 nan 8.360 nan 0.000 0.449 64 I N -0.430 120.166 120.570 0.043 0.000 2.127 64 I HA -0.304 3.865 4.170 -0.000 0.000 0.241 64 I C 2.270 178.380 176.117 -0.012 0.000 1.075 64 I CA 0.991 62.294 61.300 0.006 0.000 1.334 64 I CB -0.427 37.519 38.000 -0.091 0.000 1.040 64 I HN 0.038 nan 8.210 nan 0.000 0.405 65 V N 0.667 120.546 119.914 -0.058 0.000 2.255 65 V HA -0.335 3.785 4.120 -0.000 0.000 0.247 65 V C 2.529 178.630 176.094 0.012 0.000 1.051 65 V CA 2.339 64.613 62.300 -0.044 0.000 1.018 65 V CB -0.680 31.084 31.823 -0.098 0.000 0.641 65 V HN 0.497 nan 8.190 nan 0.000 0.445 66 E N -0.149 120.082 120.200 0.052 0.000 2.085 66 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 66 E C 2.209 178.856 176.600 0.078 0.000 0.994 66 E CA 1.407 57.887 56.400 0.133 0.000 0.801 66 E CB -0.137 29.747 29.700 0.308 0.000 0.743 66 E HN 0.573 nan 8.360 nan 0.000 0.453 67 L N 0.525 121.786 121.223 0.064 0.000 2.141 67 L HA -0.159 4.180 4.340 -0.000 0.000 0.209 67 L C 2.443 179.331 176.870 0.031 0.000 1.094 67 L CA 0.669 55.532 54.840 0.039 0.000 0.763 67 L CB -0.295 41.792 42.059 0.048 0.000 0.908 67 L HN 0.252 nan 8.230 nan 0.000 0.437 68 I N -0.542 120.046 120.570 0.030 0.000 2.113 68 I HA -0.314 3.856 4.170 -0.000 0.000 0.238 68 I C 2.686 178.815 176.117 0.019 0.000 1.070 68 I CA 1.153 62.466 61.300 0.022 0.000 1.332 68 I CB -0.288 37.722 38.000 0.017 0.000 1.044 68 I HN 0.262 nan 8.210 nan 0.000 0.402 69 Q N 1.370 121.183 119.800 0.022 0.000 2.173 69 Q HA -0.218 4.121 4.340 -0.000 0.000 0.208 69 Q C 1.419 177.429 176.000 0.016 0.000 0.989 69 Q CA 1.815 57.630 55.803 0.020 0.000 0.872 69 Q CB -0.201 28.558 28.738 0.034 0.000 0.909 69 Q HN 0.414 nan 8.270 nan 0.000 0.420 70 N N 0.571 119.282 118.700 0.018 0.000 2.268 70 N HA 0.027 4.767 4.740 -0.000 0.000 0.204 70 N C -0.870 174.641 175.510 0.002 0.000 1.124 70 N CA 0.437 53.490 53.050 0.006 0.000 0.838 70 N CB 0.411 38.900 38.487 0.002 0.000 0.994 70 N HN 0.339 nan 8.380 nan 0.000 0.489 71 E N -0.443 119.762 120.200 0.007 0.000 2.360 71 E HA -0.255 4.095 4.350 -0.000 0.000 0.238 71 E C 0.597 177.202 176.600 0.008 0.000 1.186 71 E CA 0.383 56.788 56.400 0.009 0.000 0.719 71 E CB -1.672 28.032 29.700 0.006 0.000 1.236 71 E HN 0.512 nan 8.360 nan 0.000 0.386 72 G N 0.709 109.513 108.800 0.007 0.000 2.157 72 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.239 72 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.239 72 G C -0.057 174.815 174.900 -0.047 0.000 0.982 72 G CA 0.020 45.120 45.100 -0.001 0.000 0.650 72 G HN 0.410 nan 8.290 nan 0.000 0.527 73 D N 1.536 121.909 120.400 -0.045 0.000 2.429 73 D HA 0.288 4.928 4.640 -0.000 0.000 0.253 73 D C 2.121 178.357 176.300 -0.107 0.000 1.294 73 D CA 0.536 54.497 54.000 -0.066 0.000 1.063 73 D CB 0.429 41.204 40.800 -0.042 0.000 1.096 73 D HN 0.675 nan 8.370 nan 0.000 0.516 74 V N 1.524 121.322 119.914 -0.194 0.000 2.490 74 V HA -0.198 3.922 4.120 -0.000 0.000 0.250 74 V C 1.960 177.947 176.094 -0.179 0.000 1.061 74 V CA 1.369 63.499 62.300 -0.283 0.000 1.064 74 V CB -0.735 30.684 31.823 -0.674 0.000 0.670 74 V HN 0.284 nan 8.190 nan 0.000 0.461 75 E N 0.247 120.367 120.200 -0.134 0.000 2.049 75 E HA -0.289 4.061 4.350 -0.000 0.000 0.198 75 E C 2.221 178.774 176.600 -0.078 0.000 1.007 75 E CA 1.866 58.213 56.400 -0.089 0.000 0.809 75 E CB -0.642 29.019 29.700 -0.066 0.000 0.749 75 E HN 0.856 nan 8.360 nan 0.000 0.450 76 K N 0.193 120.550 120.400 -0.072 0.000 2.063 76 K HA -0.108 4.211 4.320 -0.000 0.000 0.208 76 K C 2.386 178.940 176.600 -0.078 0.000 1.048 76 K CA 1.533 57.780 56.287 -0.066 0.000 0.928 76 K CB -0.212 32.257 32.500 -0.052 0.000 0.713 76 K HN 0.118 nan 8.250 nan 0.000 0.442 77 S N 0.034 115.692 115.700 -0.070 0.000 2.515 77 S HA -0.050 4.420 4.470 -0.000 0.000 0.231 77 S C 1.368 175.921 174.600 -0.077 0.000 0.987 77 S CA 0.673 58.837 58.200 -0.060 0.000 0.936 77 S CB 0.218 63.411 63.200 -0.012 0.000 0.766 77 S HN 0.156 nan 8.310 nan 0.000 0.528 78 K N 1.305 121.657 120.400 -0.080 0.000 2.404 78 K HA 0.137 4.457 4.320 -0.000 0.000 0.194 78 K C 1.780 178.327 176.600 -0.089 0.000 1.023 78 K CA -0.007 56.235 56.287 -0.076 0.000 1.094 78 K CB -0.127 32.337 32.500 -0.060 0.000 0.841 78 K HN 0.667 nan 8.250 nan 0.000 0.523 79 R N 0.129 120.567 120.500 -0.104 0.000 2.189 79 R HA 0.115 4.455 4.340 -0.000 0.000 0.223 79 R C 0.682 176.906 176.300 -0.127 0.000 1.092 79 R CA 1.341 57.377 56.100 -0.106 0.000 0.989 79 R CB -0.098 30.137 30.300 -0.110 0.000 0.876 79 R HN 0.176 nan 8.270 nan 0.000 0.457 80 A N 0.520 123.243 122.820 -0.161 0.000 2.567 80 A HA 0.479 4.799 4.320 -0.000 0.000 0.291 80 A C -2.936 174.506 177.584 -0.237 0.000 1.048 80 A CA -1.648 50.270 52.037 -0.197 0.000 0.661 80 A CB 1.401 20.262 19.000 -0.231 0.000 1.288 80 A HN 0.031 nan 8.150 nan 0.000 0.424 81 P HA 0.263 nan 4.420 nan 0.000 0.274 81 P C 0.873 177.957 177.300 -0.360 0.000 1.246 81 P CA 0.252 63.181 63.100 -0.284 0.000 0.795 81 P CB 0.308 31.858 31.700 -0.252 0.000 1.006 82 T N 0.396 114.793 114.554 -0.262 0.000 2.620 82 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 82 T C 1.645 176.311 174.700 -0.058 0.000 1.044 82 T CA 2.264 64.321 62.100 -0.072 0.000 1.161 82 T CB -1.310 67.546 68.868 -0.021 0.000 0.862 82 T HN 0.652 nan 8.240 nan 0.000 0.438 83 H N 1.053 119.998 119.070 -0.208 0.000 2.491 83 H HA 0.041 4.597 4.556 -0.000 0.000 0.290 83 H C 1.733 177.049 175.328 -0.020 0.000 1.050 83 H CA 1.229 57.264 56.048 -0.023 0.000 1.309 83 H CB -0.366 29.401 29.762 0.009 0.000 1.392 83 H HN 0.484 nan 8.280 nan 0.000 0.554 84 Q N 0.319 119.773 119.800 -0.578 0.000 2.376 84 Q HA 0.147 4.487 4.340 -0.000 0.000 0.206 84 Q C 2.180 177.974 176.000 -0.344 0.000 0.921 84 Q CA -0.108 55.449 55.803 -0.410 0.000 0.911 84 Q CB 0.530 28.984 28.738 -0.474 0.000 1.032 84 Q HN 0.429 nan 8.270 nan 0.000 0.510 85 R N -0.258 119.940 120.500 -0.504 0.000 2.153 85 R HA 0.047 4.387 4.340 -0.000 0.000 0.218 85 R C -0.289 175.565 176.300 -0.743 0.000 1.072 85 R CA 0.657 56.289 56.100 -0.780 0.000 0.990 85 R CB 0.447 29.954 30.300 -1.321 0.000 0.889 85 R HN 0.024 nan 8.270 nan 0.000 0.452 86 F N 0.734 120.658 119.950 -0.043 0.000 2.577 86 F HA 0.367 4.894 4.527 -0.000 0.000 0.344 86 F C -2.350 173.461 175.800 0.018 0.000 1.145 86 F CA -3.623 54.367 58.000 -0.017 0.000 0.996 86 F CB 1.300 40.283 39.000 -0.029 0.000 1.248 86 F HN -0.318 nan 8.300 nan 0.000 0.447 87 P HA -0.027 nan 4.420 nan 0.000 0.263 87 P C -0.496 176.906 177.300 0.171 0.000 1.195 87 P CA 0.291 63.470 63.100 0.131 0.000 0.762 87 P CB 0.313 32.049 31.700 0.060 0.000 0.799 88 F N 4.892 124.848 119.950 0.010 0.000 2.309 88 F HA 0.177 4.704 4.527 -0.000 0.000 0.366 88 F C 1.030 176.811 175.800 -0.033 0.000 1.104 88 F CA -0.892 57.099 58.000 -0.014 0.000 1.179 88 F CB 0.234 39.263 39.000 0.050 0.000 1.437 88 F HN 0.187 nan 8.300 nan 0.000 0.528 89 L N 3.562 124.890 121.223 0.175 0.000 1.997 89 L HA -0.274 4.066 4.340 -0.000 0.000 0.216 89 L C 2.530 179.371 176.870 -0.049 0.000 1.074 89 L CA 1.775 56.566 54.840 -0.082 0.000 0.763 89 L CB -0.455 41.453 42.059 -0.252 0.000 0.890 89 L HN 0.612 nan 8.230 nan 0.000 0.434 90 E N -0.372 119.861 120.200 0.055 0.000 2.489 90 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 90 E C 1.018 177.561 176.600 -0.095 0.000 1.057 90 E CA -0.026 56.420 56.400 0.076 0.000 0.866 90 E CB -0.002 29.902 29.700 0.341 0.000 0.916 90 E HN 0.299 nan 8.360 nan 0.000 0.500 91 M N 2.179 121.551 119.600 -0.379 0.000 2.219 91 M HA 0.135 4.615 4.480 -0.000 0.000 0.353 91 M C -0.684 175.515 176.300 -0.168 0.000 1.304 91 M CA 0.517 55.533 55.300 -0.474 0.000 1.115 91 M CB 0.410 32.509 32.600 -0.835 0.000 1.664 91 M HN -0.083 nan 8.290 nan 0.000 0.459 92 K N 7.008 127.351 120.400 -0.095 0.000 2.705 92 K HA 0.511 4.830 4.320 -0.000 0.000 0.238 92 K C -2.059 174.533 176.600 -0.013 0.000 0.996 92 K CA -0.308 55.959 56.287 -0.032 0.000 1.007 92 K CB 0.924 33.419 32.500 -0.008 0.000 1.206 92 K HN 0.779 nan 8.250 nan 0.000 0.488 93 I N 4.778 125.351 120.570 0.005 0.000 2.499 93 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 93 I C -2.318 173.817 176.117 0.030 0.000 1.048 93 I CA -2.679 58.635 61.300 0.022 0.000 1.062 93 I CB 2.266 40.292 38.000 0.044 0.000 1.238 93 I HN 0.407 nan 8.210 nan 0.000 0.426 94 P HA -0.064 nan 4.420 nan 0.000 0.260 94 P C 0.602 177.921 177.300 0.033 0.000 1.172 94 P CA 0.791 63.907 63.100 0.026 0.000 0.760 94 P CB 0.459 32.172 31.700 0.021 0.000 0.773 95 S N 1.353 117.074 115.700 0.035 0.000 2.691 95 S HA -0.217 4.253 4.470 -0.000 0.000 0.262 95 S C 0.663 175.295 174.600 0.053 0.000 1.284 95 S CA 1.221 59.446 58.200 0.040 0.000 1.372 95 S CB -2.400 60.822 63.200 0.036 0.000 1.693 95 S HN 0.383 nan 8.310 nan 0.000 0.647 96 L N 1.609 122.867 121.223 0.059 0.000 2.664 96 L HA 0.518 4.858 4.340 -0.000 0.000 0.233 96 L C 1.884 178.805 176.870 0.085 0.000 1.113 96 L CA 0.377 55.267 54.840 0.084 0.000 0.896 96 L CB -0.008 42.105 42.059 0.090 0.000 1.163 96 L HN 0.894 nan 8.230 nan 0.000 0.497 97 G N 0.744 109.579 108.800 0.058 0.000 2.528 97 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.262 97 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.262 97 G C -0.137 174.783 174.900 0.033 0.000 1.200 97 G CA 0.005 45.132 45.100 0.046 0.000 0.951 97 G HN 0.275 nan 8.290 nan 0.000 0.566 98 S N -0.257 115.459 115.700 0.027 0.000 2.594 98 S HA 0.628 5.098 4.470 -0.000 0.000 0.296 98 S C 1.335 175.933 174.600 -0.003 0.000 1.124 98 S CA 0.525 58.726 58.200 0.002 0.000 1.011 98 S CB 1.192 64.391 63.200 -0.002 0.000 1.016 98 S HN 2.068 nan 8.310 nan 0.000 0.485 99 G N 3.548 112.336 108.800 -0.020 0.000 2.422 99 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.218 99 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.218 99 G C 1.160 176.016 174.900 -0.073 0.000 1.146 99 G CA 0.761 45.857 45.100 -0.006 0.000 0.769 99 G HN 0.624 nan 8.290 nan 0.000 0.547 100 L N 0.863 122.014 121.223 -0.121 0.000 2.017 100 L HA -0.009 4.331 4.340 -0.000 0.000 0.208 100 L C 3.018 179.694 176.870 -0.323 0.000 1.073 100 L CA 2.042 56.742 54.840 -0.234 0.000 0.745 100 L CB -0.819 41.127 42.059 -0.188 0.000 0.894 100 L HN 0.237 nan 8.230 nan 0.000 0.432 101 E N -1.149 118.965 120.200 -0.143 0.000 2.110 101 E HA -0.261 4.089 4.350 -0.000 0.000 0.193 101 E C 2.138 178.744 176.600 0.009 0.000 0.988 101 E CA 1.315 57.695 56.400 -0.034 0.000 0.804 101 E CB -0.386 29.329 29.700 0.025 0.000 0.745 101 E HN 0.684 nan 8.360 nan 0.000 0.458 102 Q N -0.358 119.442 119.800 0.001 0.000 2.084 102 Q HA -0.066 4.274 4.340 -0.000 0.000 0.202 102 Q C 2.490 178.518 176.000 0.046 0.000 0.978 102 Q CA 1.380 57.199 55.803 0.027 0.000 0.844 102 Q CB -0.338 28.419 28.738 0.033 0.000 0.898 102 Q HN 0.464 nan 8.270 nan 0.000 0.426 103 A N 0.636 123.476 122.820 0.033 0.000 1.877 103 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 103 A C 1.585 179.300 177.584 0.218 0.000 1.186 103 A CA 1.664 53.774 52.037 0.121 0.000 0.620 103 A CB -0.985 18.095 19.000 0.134 0.000 0.822 103 A HN 0.455 nan 8.150 nan 0.000 0.443 104 H N -0.977 118.184 119.070 0.152 0.000 2.422 104 H HA -0.030 4.526 4.556 -0.000 0.000 0.298 104 H C 2.232 177.594 175.328 0.058 0.000 1.098 104 H CA 0.702 56.808 56.048 0.097 0.000 1.315 104 H CB 0.057 29.863 29.762 0.074 0.000 1.382 104 H HN 0.574 nan 8.280 nan 0.000 0.523 105 A N 0.545 123.468 122.820 0.172 0.000 2.178 105 A HA 0.056 4.376 4.320 -0.000 0.000 0.211 105 A C 0.997 178.620 177.584 0.065 0.000 1.157 105 A CA -0.087 52.007 52.037 0.094 0.000 0.780 105 A CB -0.126 18.914 19.000 0.066 0.000 0.828 105 A HN 0.189 nan 8.150 nan 0.000 0.476 106 M N 2.318 121.965 119.600 0.079 0.000 2.146 106 M HA 0.335 4.815 4.480 -0.000 0.000 0.352 106 M C -2.455 173.876 176.300 0.051 0.000 1.343 106 M CA -2.786 52.545 55.300 0.052 0.000 1.115 106 M CB 0.599 33.235 32.600 0.061 0.000 1.657 106 M HN -0.040 nan 8.290 nan 0.000 0.471 107 P HA 0.111 nan 4.420 nan 0.000 0.268 107 P C -0.866 176.451 177.300 0.028 0.000 1.205 107 P CA -0.103 63.010 63.100 0.021 0.000 0.771 107 P CB 0.409 32.111 31.700 0.004 0.000 0.858 108 S N 3.344 119.061 115.700 0.028 0.000 2.579 108 S HA 0.246 4.716 4.470 -0.000 0.000 0.275 108 S C -1.863 172.749 174.600 0.020 0.000 1.345 108 S CA -0.526 57.692 58.200 0.030 0.000 1.031 108 S CB -0.788 62.425 63.200 0.022 0.000 0.892 108 S HN 0.466 nan 8.310 nan 0.000 0.529 109 P HA 0.315 nan 4.420 nan 0.000 0.287 109 P C -0.693 176.642 177.300 0.059 0.000 1.294 109 P CA -0.382 62.740 63.100 0.037 0.000 0.776 109 P CB 0.438 32.154 31.700 0.027 0.000 0.889 110 R N 2.699 123.246 120.500 0.079 0.000 2.539 110 R HA 0.486 4.826 4.340 -0.000 0.000 0.275 110 R C 0.118 176.493 176.300 0.125 0.000 1.077 110 R CA -0.499 55.666 56.100 0.108 0.000 1.097 110 R CB 0.623 31.005 30.300 0.135 0.000 1.018 110 R HN 0.476 nan 8.270 nan 0.000 0.483 111 I N 4.395 125.072 120.570 0.178 0.000 2.390 111 I HA 0.241 4.410 4.170 -0.000 0.000 0.283 111 I C -0.369 175.870 176.117 0.202 0.000 1.016 111 I CA -0.346 61.070 61.300 0.193 0.000 1.151 111 I CB 0.852 39.024 38.000 0.287 0.000 1.293 111 I HN 0.289 nan 8.210 nan 0.000 0.458 112 L N 5.907 127.182 121.223 0.086 0.000 2.352 112 L HA 0.590 4.930 4.340 -0.000 0.000 0.269 112 L C -0.105 176.739 176.870 -0.043 0.000 1.034 112 L CA -0.769 54.095 54.840 0.040 0.000 0.806 112 L CB 1.628 43.688 42.059 0.002 0.000 1.244 112 L HN 0.504 nan 8.230 nan 0.000 0.447 113 K N 0.462 120.826 120.400 -0.061 0.000 2.371 113 K HA 0.659 4.979 4.320 -0.000 0.000 0.251 113 K C -1.256 175.265 176.600 -0.131 0.000 0.934 113 K CA -0.339 55.838 56.287 -0.184 0.000 0.798 113 K CB 2.317 34.633 32.500 -0.307 0.000 1.204 113 K HN 0.598 nan 8.250 nan 0.000 0.427 114 T N 1.178 115.615 114.554 -0.195 0.000 2.894 114 T HA 0.330 4.680 4.350 -0.000 0.000 0.309 114 T C -0.710 173.872 174.700 -0.196 0.000 1.208 114 T CA -0.587 61.485 62.100 -0.046 0.000 1.016 114 T CB 0.929 69.885 68.868 0.147 0.000 1.192 114 T HN 0.726 nan 8.240 nan 0.000 0.491 115 H N 2.624 121.697 119.070 0.005 0.000 2.594 115 H HA 0.389 4.945 4.556 -0.000 0.000 0.279 115 H C 0.409 175.958 175.328 0.367 0.000 1.042 115 H CA -0.122 55.786 56.048 -0.234 0.000 1.177 115 H CB 0.077 29.042 29.762 -1.329 0.000 1.524 115 H HN 0.333 nan 8.280 nan 0.000 0.537 116 L N 3.868 125.492 121.223 0.668 0.000 2.490 116 L HA 0.082 4.421 4.340 -0.000 0.000 0.274 116 L C -1.730 175.547 176.870 0.680 0.000 1.201 116 L CA -1.542 53.743 54.840 0.741 0.000 0.869 116 L CB 0.221 42.626 42.059 0.577 0.000 1.123 116 L HN -0.034 nan 8.230 nan 0.000 0.484 117 P HA -0.095 nan 4.420 nan 0.000 0.269 117 P C 0.509 177.828 177.300 0.032 0.000 1.215 117 P CA -0.156 63.004 63.100 0.100 0.000 0.780 117 P CB 0.558 32.376 31.700 0.196 0.000 0.898 118 F N 2.701 122.386 119.950 -0.443 0.000 2.126 118 F HA -0.273 4.253 4.527 -0.000 0.000 0.299 118 F C 2.552 178.159 175.800 -0.322 0.000 1.096 118 F CA 2.052 59.526 58.000 -0.878 0.000 1.255 118 F CB -0.774 37.402 39.000 -1.373 0.000 0.997 118 F HN 0.480 nan 8.300 nan 0.000 0.479 119 H N -0.288 118.704 119.070 -0.130 0.000 2.518 119 H HA -0.111 4.444 4.556 -0.000 0.000 0.292 119 H C 1.608 176.979 175.328 0.072 0.000 1.068 119 H CA 1.614 57.634 56.048 -0.047 0.000 1.275 119 H CB -1.008 28.781 29.762 0.045 0.000 1.375 119 H HN 0.413 nan 8.280 nan 0.000 0.563 120 L N 0.794 121.833 121.223 -0.307 0.000 2.628 120 L HA 0.168 4.508 4.340 -0.000 0.000 0.229 120 L C 0.390 177.524 176.870 0.441 0.000 1.137 120 L CA -0.470 54.487 54.840 0.195 0.000 0.909 120 L CB 0.135 42.229 42.059 0.059 0.000 1.137 120 L HN 0.045 nan 8.230 nan 0.000 0.470 121 L N 2.329 123.551 121.223 -0.001 0.000 2.462 121 L HA 0.214 4.554 4.340 -0.000 0.000 0.272 121 L C -2.037 174.616 176.870 -0.362 0.000 1.166 121 L CA -1.249 53.505 54.840 -0.144 0.000 0.880 121 L CB 0.117 41.887 42.059 -0.482 0.000 1.142 121 L HN -0.190 nan 8.230 nan 0.000 0.473 122 P HA 0.010 nan 4.420 nan 0.000 0.260 122 P C -2.053 174.865 177.300 -0.637 0.000 1.185 122 P CA -0.680 62.020 63.100 -0.667 0.000 0.763 122 P CB 0.109 31.661 31.700 -0.246 0.000 0.776 123 P HA -0.154 nan 4.420 nan 0.000 0.222 123 P C 1.573 178.700 177.300 -0.290 0.000 1.147 123 P CA 1.178 63.965 63.100 -0.521 0.000 0.790 123 P CB 0.055 31.481 31.700 -0.457 0.000 0.780 124 S N -0.400 115.138 115.700 -0.270 0.000 2.400 124 S HA -0.121 4.349 4.470 -0.000 0.000 0.232 124 S C 1.873 176.427 174.600 -0.077 0.000 1.025 124 S CA 0.862 58.968 58.200 -0.157 0.000 0.993 124 S CB -1.009 62.081 63.200 -0.183 0.000 0.808 124 S HN 0.037 nan 8.310 nan 0.000 0.478 125 L N 0.721 121.920 121.223 -0.040 0.000 2.131 125 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 125 L C 2.260 179.138 176.870 0.015 0.000 1.092 125 L CA 1.007 55.868 54.840 0.036 0.000 0.759 125 L CB -0.425 41.679 42.059 0.076 0.000 0.903 125 L HN 0.359 nan 8.230 nan 0.000 0.435 126 L N -1.270 119.918 121.223 -0.058 0.000 2.102 126 L HA -0.126 4.214 4.340 -0.000 0.000 0.202 126 L C 2.805 179.692 176.870 0.027 0.000 1.076 126 L CA 1.012 55.831 54.840 -0.034 0.000 0.761 126 L CB -0.753 41.206 42.059 -0.166 0.000 0.921 126 L HN 0.112 nan 8.230 nan 0.000 0.444 127 E N 0.564 120.756 120.200 -0.015 0.000 2.118 127 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 127 E C 1.934 178.538 176.600 0.007 0.000 0.992 127 E CA 1.222 57.621 56.400 -0.001 0.000 0.804 127 E CB -0.125 29.555 29.700 -0.032 0.000 0.741 127 E HN 0.290 nan 8.360 nan 0.000 0.458 128 K N 0.124 120.523 120.400 -0.002 0.000 2.487 128 K HA 0.094 4.414 4.320 -0.000 0.000 0.192 128 K C 1.052 177.668 176.600 0.026 0.000 1.027 128 K CA 0.697 56.986 56.287 0.003 0.000 1.054 128 K CB -0.651 31.843 32.500 -0.011 0.000 0.824 128 K HN 0.366 nan 8.250 nan 0.000 0.510 129 N N 0.350 119.081 118.700 0.052 0.000 2.725 129 N HA -0.177 4.563 4.740 -0.000 0.000 0.249 129 N C -0.956 174.597 175.510 0.071 0.000 1.103 129 N CA 0.424 53.520 53.050 0.076 0.000 0.707 129 N CB -2.062 36.458 38.487 0.055 0.000 1.043 129 N HN 0.176 nan 8.380 nan 0.000 0.553 130 C N 0.929 120.276 119.300 0.079 0.000 2.634 130 C HA 0.073 4.533 4.460 -0.000 0.000 0.417 130 C C 1.182 176.240 174.990 0.114 0.000 1.334 130 C CA -0.359 58.708 59.018 0.082 0.000 1.829 130 C CB -0.081 27.722 27.740 0.104 0.000 2.665 130 C HN 0.299 nan 8.230 nan 0.000 0.614 131 K N 2.677 123.116 120.400 0.065 0.000 2.379 131 K HA 0.423 4.743 4.320 -0.000 0.000 0.284 131 K C -0.524 176.230 176.600 0.257 0.000 1.044 131 K CA 0.566 56.917 56.287 0.106 0.000 0.974 131 K CB 0.325 32.712 32.500 -0.188 0.000 0.962 131 K HN 0.521 nan 8.250 nan 0.000 0.474 132 I N 4.328 125.137 120.570 0.399 0.000 2.433 132 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 132 I C -0.620 175.629 176.117 0.220 0.000 1.001 132 I CA -1.094 60.379 61.300 0.289 0.000 1.119 132 I CB 1.511 39.720 38.000 0.348 0.000 1.289 132 I HN 0.356 nan 8.210 nan 0.000 0.438 133 I N 6.798 127.410 120.570 0.070 0.000 2.328 133 I HA 0.240 4.410 4.170 -0.000 0.000 0.287 133 I C -0.652 175.349 176.117 -0.192 0.000 1.012 133 I CA -0.384 60.862 61.300 -0.089 0.000 1.195 133 I CB 0.624 38.566 38.000 -0.098 0.000 1.350 133 I HN 0.358 nan 8.210 nan 0.000 0.464 134 Y N 6.611 126.673 120.300 -0.396 0.000 2.330 134 Y HA 0.706 5.256 4.550 -0.000 0.000 0.336 134 Y C -0.637 174.866 175.900 -0.661 0.000 1.036 134 Y CA -0.664 57.067 58.100 -0.616 0.000 1.125 134 Y CB 1.244 39.265 38.460 -0.732 0.000 1.194 134 Y HN 0.289 nan 8.280 nan 0.000 0.469 135 V N 6.156 125.376 119.914 -1.156 0.000 2.444 135 V HA 0.753 4.873 4.120 -0.000 0.000 0.294 135 V C -0.283 175.270 176.094 -0.903 0.000 1.022 135 V CA -0.740 61.058 62.300 -0.836 0.000 0.850 135 V CB 0.988 32.525 31.823 -0.477 0.000 0.992 135 V HN 0.944 nan 8.190 nan 0.000 0.426 136 A N 5.290 127.774 122.820 -0.560 0.000 2.325 136 A HA 0.936 5.256 4.320 -0.000 0.000 0.333 136 A C -0.257 177.524 177.584 0.329 0.000 1.155 136 A CA -0.722 51.306 52.037 -0.014 0.000 0.814 136 A CB 1.310 20.485 19.000 0.291 0.000 1.206 136 A HN 0.843 nan 8.150 nan 0.000 0.482 137 R N 0.811 121.597 120.500 0.478 0.000 2.795 137 R HA 0.357 4.696 4.340 -0.000 0.000 0.275 137 R C -0.566 175.837 176.300 0.171 0.000 0.981 137 R CA -0.638 55.673 56.100 0.352 0.000 0.917 137 R CB 1.089 31.403 30.300 0.024 0.000 1.202 137 R HN 0.976 nan 8.270 nan 0.000 0.469 138 N N 4.169 122.792 118.700 -0.129 0.000 2.412 138 N HA 0.010 4.750 4.740 -0.000 0.000 0.254 138 N C -1.891 173.142 175.510 -0.795 0.000 1.232 138 N CA -0.827 51.754 53.050 -0.783 0.000 0.880 138 N CB 0.722 38.519 38.487 -1.150 0.000 1.076 138 N HN 0.332 nan 8.380 nan 0.000 0.458 139 P HA -0.149 nan 4.420 nan 0.000 0.223 139 P C 0.302 177.080 177.300 -0.870 0.000 1.151 139 P CA 1.409 63.682 63.100 -1.379 0.000 0.787 139 P CB 0.235 30.912 31.700 -1.704 0.000 0.788 140 K N -0.076 119.761 120.400 -0.938 0.000 2.007 140 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 140 K C 1.904 178.205 176.600 -0.498 0.000 1.047 140 K CA 1.259 56.930 56.287 -1.026 0.000 0.937 140 K CB -0.510 30.701 32.500 -2.148 0.000 0.718 140 K HN 0.032 nan 8.250 nan 0.000 0.438 141 D N 0.832 120.990 120.400 -0.404 0.000 2.144 141 D HA -0.151 4.488 4.640 -0.000 0.000 0.199 141 D C 1.636 177.801 176.300 -0.225 0.000 0.984 141 D CA 1.081 54.978 54.000 -0.171 0.000 0.834 141 D CB -0.312 40.404 40.800 -0.140 0.000 0.955 141 D HN 0.241 nan 8.370 nan 0.000 0.465 142 N N -0.091 118.429 118.700 -0.299 0.000 2.120 142 N HA -0.133 4.606 4.740 -0.000 0.000 0.188 142 N C 1.937 177.384 175.510 -0.104 0.000 1.024 142 N CA 0.722 53.679 53.050 -0.155 0.000 0.852 142 N CB 0.004 38.442 38.487 -0.081 0.000 1.003 142 N HN 0.059 nan 8.380 nan 0.000 0.424 143 M N 0.258 119.574 119.600 -0.472 0.000 2.086 143 M HA -0.160 4.320 4.480 -0.000 0.000 0.261 143 M C 1.736 178.072 176.300 0.060 0.000 1.067 143 M CA 1.415 56.286 55.300 -0.715 0.000 1.116 143 M CB -0.048 32.023 32.600 -0.883 0.000 1.348 143 M HN 0.051 nan 8.290 nan 0.000 0.407 144 V N -0.289 119.677 119.914 0.086 0.000 2.295 144 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 144 V C 2.512 178.651 176.094 0.075 0.000 1.049 144 V CA 2.160 64.478 62.300 0.029 0.000 1.024 144 V CB -0.902 30.789 31.823 -0.220 0.000 0.648 144 V HN 0.632 nan 8.190 nan 0.000 0.447 145 S N -1.397 114.323 115.700 0.034 0.000 2.370 145 S HA -0.234 4.236 4.470 -0.000 0.000 0.226 145 S C 2.044 176.727 174.600 0.138 0.000 1.033 145 S CA 1.682 59.892 58.200 0.017 0.000 1.011 145 S CB -0.398 62.718 63.200 -0.139 0.000 0.852 145 S HN 0.628 nan 8.310 nan 0.000 0.457 146 Y N 0.839 121.197 120.300 0.097 0.000 2.263 146 Y HA -0.034 4.516 4.550 -0.000 0.000 0.292 146 Y C 2.050 178.024 175.900 0.124 0.000 1.130 146 Y CA 0.819 59.057 58.100 0.230 0.000 1.179 146 Y CB -1.313 37.425 38.460 0.464 0.000 0.998 146 Y HN 0.482 nan 8.280 nan 0.000 0.532 147 Y N 0.594 120.861 120.300 -0.054 0.000 2.053 147 Y HA -0.327 4.223 4.550 -0.000 0.000 0.277 147 Y C 2.665 178.347 175.900 -0.364 0.000 1.159 147 Y CA 2.604 60.315 58.100 -0.648 0.000 1.125 147 Y CB -1.002 37.231 38.460 -0.378 0.000 0.969 147 Y HN 0.166 nan 8.280 nan 0.000 0.492 148 H N -1.568 117.366 119.070 -0.228 0.000 2.457 148 H HA -0.135 4.421 4.556 -0.000 0.000 0.294 148 H C 2.138 177.402 175.328 -0.106 0.000 1.064 148 H CA 1.432 57.314 56.048 -0.275 0.000 1.330 148 H CB -0.702 28.992 29.762 -0.114 0.000 1.395 148 H HN 0.440 nan 8.280 nan 0.000 0.541 149 F N 2.192 122.107 119.950 -0.058 0.000 2.146 149 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 149 F C 2.368 178.152 175.800 -0.027 0.000 1.096 149 F CA 1.288 59.256 58.000 -0.054 0.000 1.275 149 F CB -0.165 38.816 39.000 -0.030 0.000 1.008 149 F HN 0.055 nan 8.300 nan 0.000 0.480 150 Q N -0.291 119.486 119.800 -0.039 0.000 2.167 150 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 150 Q C 2.305 178.176 176.000 -0.215 0.000 0.970 150 Q CA 1.264 56.972 55.803 -0.158 0.000 0.855 150 Q CB -0.193 28.458 28.738 -0.145 0.000 0.911 150 Q HN 0.433 nan 8.270 nan 0.000 0.438 151 R N 0.470 120.800 120.500 -0.283 0.000 2.083 151 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 151 R C 2.297 178.508 176.300 -0.148 0.000 1.137 151 R CA 2.095 58.055 56.100 -0.232 0.000 0.951 151 R CB -0.348 29.784 30.300 -0.281 0.000 0.851 151 R HN 0.348 nan 8.270 nan 0.000 0.434 152 M N -0.882 118.630 119.600 -0.147 0.000 2.435 152 M HA 0.095 4.574 4.480 -0.000 0.000 0.265 152 M C 0.459 176.654 176.300 -0.174 0.000 1.104 152 M CA 1.049 56.273 55.300 -0.126 0.000 1.140 152 M CB 0.082 32.625 32.600 -0.095 0.000 1.372 152 M HN -0.217 nan 8.290 nan 0.000 0.456 153 N N 1.614 120.136 118.700 -0.296 0.000 2.462 153 N HA 0.180 4.920 4.740 -0.000 0.000 0.242 153 N C -0.171 175.215 175.510 -0.207 0.000 1.010 153 N CA -0.053 52.788 53.050 -0.349 0.000 0.939 153 N CB 0.679 38.662 38.487 -0.839 0.000 1.127 153 N HN 0.131 nan 8.380 nan 0.000 0.509 154 K N 2.293 122.625 120.400 -0.113 0.000 2.504 154 K HA 0.055 4.375 4.320 -0.000 0.000 0.195 154 K C 1.125 177.701 176.600 -0.041 0.000 1.036 154 K CA 0.299 56.549 56.287 -0.063 0.000 0.984 154 K CB -0.040 32.440 32.500 -0.033 0.000 0.788 154 K HN 0.587 nan 8.250 nan 0.000 0.488 155 A N 0.689 123.484 122.820 -0.040 0.000 2.167 155 A HA 0.079 4.399 4.320 -0.000 0.000 0.214 155 A C 1.015 178.606 177.584 0.011 0.000 1.151 155 A CA 0.419 52.457 52.037 0.001 0.000 0.735 155 A CB -0.085 18.940 19.000 0.042 0.000 0.802 155 A HN 0.123 nan 8.150 nan 0.000 0.467 156 L N -0.629 120.585 121.223 -0.016 0.000 2.332 156 L HA 0.401 4.740 4.340 -0.000 0.000 0.269 156 L C -2.485 174.383 176.870 -0.003 0.000 1.016 156 L CA -2.665 52.188 54.840 0.022 0.000 0.809 156 L CB 1.405 43.493 42.059 0.048 0.000 1.280 156 L HN -0.099 nan 8.230 nan 0.000 0.447 157 P HA 0.035 nan 4.420 nan 0.000 0.269 157 P C -0.901 176.403 177.300 0.007 0.000 1.209 157 P CA -0.266 62.840 63.100 0.009 0.000 0.776 157 P CB 0.518 32.231 31.700 0.021 0.000 0.876 158 A N 5.172 127.996 122.820 0.007 0.000 2.524 158 A HA 0.205 4.525 4.320 -0.000 0.000 0.250 158 A C -1.023 176.592 177.584 0.051 0.000 1.078 158 A CA -0.585 51.456 52.037 0.006 0.000 0.761 158 A CB -0.786 18.222 19.000 0.014 0.000 1.012 158 A HN 0.472 nan 8.150 nan 0.000 0.500 159 P HA 0.104 nan 4.420 nan 0.000 0.233 159 P C 0.967 178.435 177.300 0.279 0.000 1.167 159 P CA 1.224 64.429 63.100 0.174 0.000 0.770 159 P CB -0.174 31.472 31.700 -0.091 0.000 0.837 160 G N 0.474 109.380 108.800 0.177 0.000 2.645 160 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.239 160 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.239 160 G C -0.032 175.012 174.900 0.239 0.000 1.331 160 G CA -0.067 45.135 45.100 0.171 0.000 0.890 160 G HN 0.534 nan 8.290 nan 0.000 0.572 161 T N -1.504 113.165 114.554 0.192 0.000 2.802 161 T HA 0.251 4.600 4.350 -0.000 0.000 0.305 161 T C 1.423 176.269 174.700 0.242 0.000 1.053 161 T CA 0.822 63.053 62.100 0.219 0.000 1.058 161 T CB 1.017 69.964 68.868 0.131 0.000 0.988 161 T HN 1.301 nan 8.240 nan 0.000 0.539 162 W N 1.707 123.016 121.300 0.014 0.000 2.318 162 W HA -0.241 4.419 4.660 -0.000 0.000 0.313 162 W C 1.377 177.825 176.519 -0.119 0.000 1.221 162 W CA 1.940 59.098 57.345 -0.313 0.000 1.266 162 W CB -0.271 28.981 29.460 -0.346 0.000 1.150 162 W HN 0.833 nan 8.180 nan 0.000 0.496 163 E N 0.525 120.564 120.200 -0.269 0.000 2.110 163 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 163 E C 1.914 178.380 176.600 -0.223 0.000 0.988 163 E CA 1.919 58.106 56.400 -0.356 0.000 0.804 163 E CB -0.581 29.029 29.700 -0.150 0.000 0.745 163 E HN 0.435 nan 8.360 nan 0.000 0.458 164 E N -0.597 119.548 120.200 -0.091 0.000 2.047 164 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 164 E C 1.782 178.364 176.600 -0.031 0.000 0.987 164 E CA 0.862 57.248 56.400 -0.024 0.000 0.799 164 E CB -0.213 29.514 29.700 0.045 0.000 0.752 164 E HN 0.272 nan 8.360 nan 0.000 0.449 165 Y N 0.582 120.802 120.300 -0.134 0.000 2.165 165 Y HA -0.293 4.256 4.550 -0.000 0.000 0.286 165 Y C 2.005 177.768 175.900 -0.227 0.000 1.155 165 Y CA 1.611 59.646 58.100 -0.108 0.000 1.164 165 Y CB -0.426 38.041 38.460 0.012 0.000 0.978 165 Y HN 0.071 nan 8.280 nan 0.000 0.513 166 F N 1.196 120.733 119.950 -0.689 0.000 2.063 166 F HA -0.346 4.181 4.527 -0.000 0.000 0.298 166 F C 2.214 177.783 175.800 -0.385 0.000 1.105 166 F CA 2.463 60.005 58.000 -0.763 0.000 1.215 166 F CB -0.292 38.055 39.000 -1.088 0.000 0.972 166 F HN 0.064 nan 8.300 nan 0.000 0.483 167 E N -0.275 119.825 120.200 -0.166 0.000 2.152 167 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 167 E C 2.270 178.755 176.600 -0.193 0.000 0.983 167 E CA 1.542 57.850 56.400 -0.154 0.000 0.818 167 E CB -0.774 28.909 29.700 -0.028 0.000 0.758 167 E HN 0.448 nan 8.360 nan 0.000 0.467 168 T N 1.244 115.664 114.554 -0.224 0.000 2.684 168 T HA -0.158 4.192 4.350 -0.000 0.000 0.267 168 T C 1.662 176.201 174.700 -0.269 0.000 1.036 168 T CA 1.282 63.246 62.100 -0.228 0.000 1.148 168 T CB -0.483 68.244 68.868 -0.236 0.000 0.863 168 T HN 0.178 nan 8.240 nan 0.000 0.436 169 F N 1.056 120.646 119.950 -0.600 0.000 2.102 169 F HA -0.033 4.494 4.527 -0.000 0.000 0.298 169 F C 2.005 177.682 175.800 -0.205 0.000 1.105 169 F CA 0.754 58.495 58.000 -0.431 0.000 1.239 169 F CB -0.314 38.361 39.000 -0.541 0.000 0.991 169 F HN -0.015 nan 8.300 nan 0.000 0.474 170 L N 0.568 121.762 121.223 -0.049 0.000 2.079 170 L HA -0.161 4.178 4.340 -0.000 0.000 0.210 170 L C 2.403 179.218 176.870 -0.093 0.000 1.081 170 L CA 1.928 56.718 54.840 -0.083 0.000 0.752 170 L CB -1.094 40.777 42.059 -0.314 0.000 0.896 170 L HN 0.224 nan 8.230 nan 0.000 0.433 171 A N -1.545 121.206 122.820 -0.116 0.000 2.208 171 A HA 0.323 4.643 4.320 -0.000 0.000 0.209 171 A C 1.775 179.327 177.584 -0.052 0.000 1.161 171 A CA 0.722 52.709 52.037 -0.084 0.000 0.782 171 A CB -0.762 18.194 19.000 -0.073 0.000 0.816 171 A HN 0.631 nan 8.150 nan 0.000 0.477 172 G N -0.295 108.457 108.800 -0.079 0.000 2.155 172 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.257 172 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.257 172 G C 0.450 175.357 174.900 0.011 0.000 0.983 172 G CA 0.675 45.758 45.100 -0.029 0.000 0.676 172 G HN 0.565 nan 8.290 nan 0.000 0.528 173 K N 0.377 120.758 120.400 -0.031 0.000 3.100 173 K HA 0.398 4.718 4.320 -0.000 0.000 0.256 173 K C 0.811 177.390 176.600 -0.036 0.000 1.146 173 K CA 0.421 56.708 56.287 -0.001 0.000 1.233 173 K CB 0.313 32.814 32.500 0.001 0.000 1.226 173 K HN 0.608 nan 8.250 nan 0.000 0.442 174 V N -3.495 116.408 119.914 -0.017 0.000 3.113 174 V HA 0.398 4.518 4.120 -0.000 0.000 0.316 174 V C 0.418 176.571 176.094 0.098 0.000 1.125 174 V CA -1.441 60.855 62.300 -0.007 0.000 1.026 174 V CB 1.359 33.117 31.823 -0.108 0.000 1.080 174 V HN 0.108 nan 8.190 nan 0.000 0.444 175 C N 2.674 122.080 119.300 0.176 0.000 2.642 175 C HA 0.242 4.702 4.460 -0.000 0.000 0.420 175 C C 0.960 176.242 174.990 0.487 0.000 1.349 175 C CA 0.494 59.609 59.018 0.162 0.000 1.821 175 C CB -1.525 26.295 27.740 0.133 0.000 2.637 175 C HN 1.054 nan 8.230 nan 0.000 0.605 176 W N 1.490 122.892 121.300 0.170 0.000 1.828 176 W HA -0.226 4.433 4.660 -0.000 0.000 0.253 176 W C 1.005 177.729 176.519 0.342 0.000 1.019 176 W CA 1.737 59.219 57.345 0.227 0.000 0.447 176 W CB -1.906 27.637 29.460 0.139 0.000 2.033 176 W HN 1.516 nan 8.180 nan 0.000 1.268 177 G N 0.250 109.306 108.800 0.427 0.000 2.542 177 G HA2 -0.191 3.768 3.960 -0.000 0.000 0.235 177 G HA3 -0.191 3.768 3.960 -0.000 0.000 0.235 177 G C -0.063 175.085 174.900 0.414 0.000 1.286 177 G CA 0.515 45.834 45.100 0.365 0.000 0.904 177 G HN 1.006 nan 8.290 nan 0.000 0.577 178 S N -0.162 115.724 115.700 0.310 0.000 2.498 178 S HA 0.237 4.707 4.470 -0.000 0.000 0.281 178 S C 1.106 175.812 174.600 0.178 0.000 1.265 178 S CA 0.969 59.300 58.200 0.218 0.000 1.071 178 S CB 0.116 63.432 63.200 0.195 0.000 0.894 178 S HN 1.318 nan 8.310 nan 0.000 0.491 179 W N 5.571 126.658 121.300 -0.356 0.000 2.318 179 W HA -0.230 4.430 4.660 -0.000 0.000 0.313 179 W C 1.560 177.902 176.519 -0.296 0.000 1.221 179 W CA 2.211 59.050 57.345 -0.844 0.000 1.266 179 W CB -0.565 28.335 29.460 -0.934 0.000 1.150 179 W HN 1.024 nan 8.180 nan 0.000 0.496 180 H N -0.166 118.938 119.070 0.056 0.000 2.319 180 H HA -0.145 4.411 4.556 -0.000 0.000 0.299 180 H C 2.075 177.318 175.328 -0.142 0.000 1.092 180 H CA 2.067 58.065 56.048 -0.084 0.000 1.302 180 H CB -0.563 29.253 29.762 0.090 0.000 1.373 180 H HN 0.084 nan 8.280 nan 0.000 0.497 181 E N -0.269 120.001 120.200 0.118 0.000 2.208 181 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 181 E C 2.103 178.795 176.600 0.153 0.000 0.988 181 E CA 0.590 57.059 56.400 0.115 0.000 0.828 181 E CB -0.185 29.596 29.700 0.136 0.000 0.763 181 E HN 0.609 nan 8.360 nan 0.000 0.478 182 H N 0.832 119.951 119.070 0.082 0.000 2.276 182 H HA -0.087 4.469 4.556 -0.000 0.000 0.301 182 H C 2.192 177.655 175.328 0.225 0.000 1.073 182 H CA 2.255 58.456 56.048 0.255 0.000 1.311 182 H CB 0.088 30.044 29.762 0.324 0.000 1.379 182 H HN 0.093 nan 8.280 nan 0.000 0.494 183 V N -0.340 119.620 119.914 0.078 0.000 2.407 183 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 183 V C 2.319 178.540 176.094 0.211 0.000 1.055 183 V CA 1.851 64.249 62.300 0.164 0.000 1.049 183 V CB -0.536 31.196 31.823 -0.152 0.000 0.662 183 V HN 0.152 nan 8.190 nan 0.000 0.455 184 K N 1.329 121.771 120.400 0.069 0.000 2.026 184 K HA 0.022 4.341 4.320 -0.000 0.000 0.208 184 K C 2.375 179.041 176.600 0.109 0.000 1.048 184 K CA 1.596 57.939 56.287 0.093 0.000 0.929 184 K CB -0.884 31.638 32.500 0.037 0.000 0.713 184 K HN 0.594 nan 8.250 nan 0.000 0.439 185 G N 0.372 109.217 108.800 0.075 0.000 2.421 185 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.216 185 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.216 185 G C 1.024 175.821 174.900 -0.171 0.000 1.171 185 G CA 0.696 45.787 45.100 -0.015 0.000 0.775 185 G HN 0.344 nan 8.290 nan 0.000 0.543 186 W N -0.489 120.717 121.300 -0.156 0.000 2.402 186 W HA 0.109 4.769 4.660 -0.000 0.000 0.286 186 W C 2.307 178.758 176.519 -0.113 0.000 1.221 186 W CA 0.268 57.406 57.345 -0.344 0.000 1.257 186 W CB -0.200 28.654 29.460 -1.010 0.000 1.120 186 W HN 0.239 nan 8.180 nan 0.000 0.551 187 W N 1.508 122.812 121.300 0.007 0.000 2.381 187 W HA -0.182 4.478 4.660 -0.000 0.000 0.301 187 W C 1.958 178.326 176.519 -0.252 0.000 1.205 187 W CA 2.003 59.163 57.345 -0.308 0.000 1.285 187 W CB -0.500 28.718 29.460 -0.404 0.000 1.133 187 W HN 0.020 nan 8.180 nan 0.000 0.521 188 E N 0.576 120.716 120.200 -0.100 0.000 2.106 188 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 188 E C 2.276 178.680 176.600 -0.327 0.000 0.984 188 E CA 1.433 57.716 56.400 -0.196 0.000 0.806 188 E CB -0.354 29.288 29.700 -0.096 0.000 0.750 188 E HN 0.121 nan 8.360 nan 0.000 0.458 189 A N 2.259 124.789 122.820 -0.483 0.000 1.972 189 A HA -0.234 4.085 4.320 -0.000 0.000 0.219 189 A C 2.083 179.438 177.584 -0.381 0.000 1.169 189 A CA 1.828 53.435 52.037 -0.717 0.000 0.635 189 A CB -0.653 17.210 19.000 -1.894 0.000 0.810 189 A HN 0.413 nan 8.150 nan 0.000 0.446 190 K N -0.587 119.628 120.400 -0.308 0.000 2.280 190 K HA -0.175 4.145 4.320 -0.000 0.000 0.202 190 K C 0.500 176.953 176.600 -0.244 0.000 1.047 190 K CA 1.606 57.763 56.287 -0.217 0.000 0.942 190 K CB -0.326 32.009 32.500 -0.275 0.000 0.739 190 K HN 0.255 nan 8.250 nan 0.000 0.457 191 D N 1.150 121.369 120.400 -0.303 0.000 2.269 191 D HA -0.039 4.601 4.640 -0.000 0.000 0.208 191 D C 1.317 177.489 176.300 -0.213 0.000 0.963 191 D CA 0.969 54.818 54.000 -0.252 0.000 0.864 191 D CB 0.253 40.904 40.800 -0.248 0.000 0.936 191 D HN 0.354 nan 8.370 nan 0.000 0.505 192 K N -0.817 119.421 120.400 -0.270 0.000 2.425 192 K HA 0.091 4.411 4.320 -0.000 0.000 0.201 192 K C 0.327 176.605 176.600 -0.537 0.000 1.128 192 K CA 0.036 56.085 56.287 -0.396 0.000 1.000 192 K CB 1.237 33.437 32.500 -0.501 0.000 0.961 192 K HN 0.180 nan 8.250 nan 0.000 0.555 193 H N 0.156 119.200 119.070 -0.042 0.000 2.797 193 H HA 0.252 4.808 4.556 -0.000 0.000 0.362 193 H C -0.543 174.832 175.328 0.077 0.000 1.183 193 H CA -0.738 55.334 56.048 0.040 0.000 1.197 193 H CB 1.587 31.407 29.762 0.096 0.000 1.835 193 H HN -0.170 nan 8.280 nan 0.000 0.567 194 R N 1.800 122.471 120.500 0.284 0.000 3.710 194 R HA 0.250 4.589 4.340 -0.000 0.000 0.201 194 R C -0.802 175.731 176.300 0.389 0.000 1.641 194 R CA -0.027 56.247 56.100 0.291 0.000 1.390 194 R CB -1.235 29.208 30.300 0.239 0.000 1.341 194 R HN 0.346 nan 8.270 nan 0.000 0.728 195 I N 3.230 123.952 120.570 0.253 0.000 2.433 195 I HA 0.207 4.377 4.170 -0.000 0.000 0.292 195 I C -0.786 175.247 176.117 -0.142 0.000 1.001 195 I CA -1.195 60.200 61.300 0.159 0.000 1.119 195 I CB 1.972 40.107 38.000 0.226 0.000 1.289 195 I HN 0.235 nan 8.210 nan 0.000 0.438 196 L N 7.750 128.666 121.223 -0.513 0.000 2.257 196 L HA 0.352 4.692 4.340 -0.000 0.000 0.290 196 L C -1.315 175.404 176.870 -0.252 0.000 1.044 196 L CA -0.076 54.355 54.840 -0.682 0.000 0.810 196 L CB 0.425 41.670 42.059 -1.356 0.000 1.193 196 L HN 0.447 nan 8.230 nan 0.000 0.425 197 Y N 5.909 126.076 120.300 -0.222 0.000 2.385 197 Y HA 0.588 5.137 4.550 -0.000 0.000 0.341 197 Y C -0.866 174.940 175.900 -0.157 0.000 0.965 197 Y CA -0.535 57.499 58.100 -0.110 0.000 1.180 197 Y CB 0.777 39.213 38.460 -0.040 0.000 1.139 197 Y HN 0.553 nan 8.280 nan 0.000 0.502 198 L N 5.332 126.415 121.223 -0.234 0.000 2.304 198 L HA 0.577 4.916 4.340 -0.000 0.000 0.268 198 L C -1.317 175.297 176.870 -0.427 0.000 1.010 198 L CA -1.101 53.628 54.840 -0.184 0.000 0.813 198 L CB 1.829 43.770 42.059 -0.197 0.000 1.315 198 L HN 0.482 nan 8.230 nan 0.000 0.445 199 F N -0.580 119.415 119.950 0.075 0.000 2.493 199 F HA 0.234 4.761 4.527 -0.000 0.000 0.329 199 F C 0.627 176.490 175.800 0.106 0.000 1.126 199 F CA -0.546 57.535 58.000 0.134 0.000 0.937 199 F CB 1.276 40.372 39.000 0.159 0.000 1.146 199 F HN 0.331 nan 8.300 nan 0.000 0.442 200 Y N 1.859 122.259 120.300 0.166 0.000 2.132 200 Y HA -0.338 4.212 4.550 -0.000 0.000 0.280 200 Y C 1.836 177.879 175.900 0.239 0.000 1.193 200 Y CA 2.298 60.494 58.100 0.160 0.000 1.157 200 Y CB 0.124 38.708 38.460 0.207 0.000 0.966 200 Y HN 0.640 nan 8.280 nan 0.000 0.511 201 E N -0.015 120.442 120.200 0.427 0.000 2.152 201 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 201 E C 1.767 178.471 176.600 0.173 0.000 0.983 201 E CA 1.358 57.935 56.400 0.295 0.000 0.818 201 E CB -0.217 29.634 29.700 0.251 0.000 0.758 201 E HN 0.533 nan 8.360 nan 0.000 0.467 202 D N -0.155 120.354 120.400 0.182 0.000 2.123 202 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 202 D C 1.812 178.159 176.300 0.079 0.000 0.976 202 D CA 0.915 54.997 54.000 0.137 0.000 0.831 202 D CB -0.145 40.773 40.800 0.196 0.000 0.974 202 D HN 0.206 nan 8.370 nan 0.000 0.469 203 M N 0.156 119.746 119.600 -0.018 0.000 2.149 203 M HA -0.182 4.297 4.480 -0.000 0.000 0.261 203 M C 2.081 178.435 176.300 0.091 0.000 1.064 203 M CA 1.264 56.456 55.300 -0.180 0.000 1.102 203 M CB -0.030 32.116 32.600 -0.756 0.000 1.369 203 M HN -0.162 nan 8.290 nan 0.000 0.408 204 K N 0.478 120.990 120.400 0.187 0.000 2.116 204 K HA -0.104 4.216 4.320 -0.000 0.000 0.203 204 K C 1.869 178.548 176.600 0.131 0.000 1.052 204 K CA 1.310 57.733 56.287 0.225 0.000 0.952 204 K CB 0.060 32.615 32.500 0.090 0.000 0.729 204 K HN -0.053 nan 8.250 nan 0.000 0.446 205 K N 0.105 120.568 120.400 0.104 0.000 2.076 205 K HA 0.022 4.342 4.320 -0.000 0.000 0.204 205 K C 0.086 176.730 176.600 0.074 0.000 1.051 205 K CA 1.033 57.367 56.287 0.077 0.000 0.949 205 K CB 0.210 32.750 32.500 0.066 0.000 0.726 205 K HN 0.018 nan 8.250 nan 0.000 0.443 206 N N -0.180 118.573 118.700 0.088 0.000 2.750 206 N HA 0.190 4.930 4.740 -0.000 0.000 0.253 206 N C -2.461 173.122 175.510 0.121 0.000 1.408 206 N CA -1.879 51.230 53.050 0.098 0.000 0.780 206 N CB 1.296 39.834 38.487 0.085 0.000 1.191 206 N HN -0.072 nan 8.380 nan 0.000 0.511 207 P HA -0.184 nan 4.420 nan 0.000 0.216 207 P C 1.239 178.591 177.300 0.087 0.000 1.150 207 P CA 1.139 64.309 63.100 0.116 0.000 0.837 207 P CB 0.745 32.553 31.700 0.181 0.000 0.786 208 K N -0.850 119.612 120.400 0.103 0.000 2.057 208 K HA -0.218 4.102 4.320 -0.000 0.000 0.206 208 K C 2.360 179.011 176.600 0.086 0.000 1.050 208 K CA 1.251 57.592 56.287 0.089 0.000 0.935 208 K CB -0.532 32.023 32.500 0.093 0.000 0.715 208 K HN 0.068 nan 8.250 nan 0.000 0.439 209 H N 0.738 119.826 119.070 0.031 0.000 2.353 209 H HA -0.069 4.487 4.556 -0.000 0.000 0.300 209 H C 1.604 176.942 175.328 0.017 0.000 1.090 209 H CA 2.061 58.126 56.048 0.028 0.000 1.327 209 H CB 0.243 30.024 29.762 0.032 0.000 1.383 209 H HN 0.246 nan 8.280 nan 0.000 0.508 210 E N 0.110 120.310 120.200 -0.000 0.000 2.152 210 E HA -0.076 4.274 4.350 -0.000 0.000 0.192 210 E C 2.522 179.054 176.600 -0.113 0.000 0.983 210 E CA 0.725 57.077 56.400 -0.080 0.000 0.818 210 E CB -0.048 29.617 29.700 -0.058 0.000 0.758 210 E HN 0.605 nan 8.360 nan 0.000 0.467 211 I N 1.206 121.731 120.570 -0.074 0.000 2.252 211 I HA -0.292 3.878 4.170 -0.000 0.000 0.245 211 I C 2.466 178.553 176.117 -0.050 0.000 1.102 211 I CA 1.128 62.396 61.300 -0.053 0.000 1.385 211 I CB -0.173 37.824 38.000 -0.006 0.000 1.064 211 I HN 0.064 nan 8.210 nan 0.000 0.414 212 Q N 0.489 120.247 119.800 -0.070 0.000 2.084 212 Q HA -0.254 4.086 4.340 -0.000 0.000 0.202 212 Q C 2.236 178.183 176.000 -0.088 0.000 0.978 212 Q CA 1.433 57.194 55.803 -0.070 0.000 0.844 212 Q CB -0.173 28.517 28.738 -0.080 0.000 0.898 212 Q HN 0.401 nan 8.270 nan 0.000 0.426 213 K N 1.024 121.328 120.400 -0.160 0.000 2.026 213 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 213 K C 2.015 178.603 176.600 -0.021 0.000 1.048 213 K CA 0.967 57.181 56.287 -0.121 0.000 0.929 213 K CB -0.083 32.310 32.500 -0.179 0.000 0.713 213 K HN 0.144 nan 8.250 nan 0.000 0.439 214 L N 0.605 121.810 121.223 -0.029 0.000 2.046 214 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 214 L C 2.604 179.525 176.870 0.085 0.000 1.077 214 L CA 1.358 56.219 54.840 0.036 0.000 0.747 214 L CB -0.449 41.596 42.059 -0.023 0.000 0.896 214 L HN 0.320 nan 8.230 nan 0.000 0.432 215 A N -0.435 122.404 122.820 0.033 0.000 1.902 215 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 215 A C 2.179 179.787 177.584 0.040 0.000 1.181 215 A CA 1.962 54.017 52.037 0.030 0.000 0.623 215 A CB -0.492 18.516 19.000 0.013 0.000 0.818 215 A HN 0.384 nan 8.150 nan 0.000 0.443 216 E N -0.786 119.442 120.200 0.048 0.000 2.077 216 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 216 E C 1.616 178.272 176.600 0.095 0.000 0.989 216 E CA 1.286 57.718 56.400 0.054 0.000 0.800 216 E CB -0.496 29.231 29.700 0.046 0.000 0.746 216 E HN 0.539 nan 8.360 nan 0.000 0.452 217 F N 0.562 120.500 119.950 -0.021 0.000 2.102 217 F HA -0.081 4.445 4.527 -0.000 0.000 0.298 217 F C 1.936 177.731 175.800 -0.007 0.000 1.105 217 F CA 1.505 59.498 58.000 -0.012 0.000 1.239 217 F CB -0.250 38.741 39.000 -0.015 0.000 0.991 217 F HN 0.040 nan 8.300 nan 0.000 0.474 218 I N -0.236 120.304 120.570 -0.051 0.000 2.614 218 I HA -0.040 4.130 4.170 -0.000 0.000 0.258 218 I C 1.848 177.894 176.117 -0.118 0.000 1.189 218 I CA 1.192 62.413 61.300 -0.132 0.000 1.462 218 I CB -0.855 37.135 38.000 -0.016 0.000 1.092 218 I HN 0.444 nan 8.210 nan 0.000 0.442 219 G N 0.797 109.555 108.800 -0.070 0.000 2.144 219 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.218 219 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.218 219 G C 0.081 174.966 174.900 -0.026 0.000 0.988 219 G CA -0.505 44.563 45.100 -0.053 0.000 0.659 219 G HN 0.132 nan 8.290 nan 0.000 0.522 220 K N 0.649 121.041 120.400 -0.013 0.000 2.211 220 K HA 0.456 4.776 4.320 -0.000 0.000 0.275 220 K C -0.317 176.285 176.600 0.003 0.000 1.024 220 K CA -0.587 55.698 56.287 -0.004 0.000 0.887 220 K CB 1.835 34.336 32.500 0.001 0.000 1.084 220 K HN 0.074 nan 8.250 nan 0.000 0.463 221 K N 5.473 125.875 120.400 0.003 0.000 2.257 221 K HA 0.298 4.618 4.320 -0.000 0.000 0.270 221 K C -0.282 176.324 176.600 0.010 0.000 1.098 221 K CA -0.370 55.921 56.287 0.007 0.000 0.943 221 K CB -0.687 31.817 32.500 0.006 0.000 1.316 221 K HN 0.479 nan 8.250 nan 0.000 0.447 222 L N 4.183 125.414 121.223 0.014 0.000 2.295 222 L HA 0.441 4.781 4.340 -0.000 0.000 0.285 222 L C 0.867 177.750 176.870 0.021 0.000 1.035 222 L CA -0.952 53.899 54.840 0.018 0.000 0.806 222 L CB 1.361 43.433 42.059 0.022 0.000 1.214 222 L HN 0.739 nan 8.230 nan 0.000 0.426 223 D N 1.307 121.720 120.400 0.022 0.000 2.371 223 D HA -0.090 4.550 4.640 -0.000 0.000 0.242 223 D C 0.399 176.717 176.300 0.029 0.000 1.218 223 D CA -0.266 53.748 54.000 0.023 0.000 0.945 223 D CB 1.367 42.180 40.800 0.021 0.000 1.137 223 D HN 0.582 nan 8.370 nan 0.000 0.464 224 D N 0.069 120.487 120.400 0.029 0.000 2.158 224 D HA -0.179 4.460 4.640 -0.000 0.000 0.197 224 D C 1.831 178.155 176.300 0.039 0.000 0.995 224 D CA 1.508 55.528 54.000 0.034 0.000 0.846 224 D CB 0.218 41.036 40.800 0.031 0.000 0.941 224 D HN 0.392 nan 8.370 nan 0.000 0.456 225 K N -0.428 119.994 120.400 0.036 0.000 2.097 225 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 225 K C 2.137 178.770 176.600 0.055 0.000 1.050 225 K CA 0.772 57.084 56.287 0.041 0.000 0.938 225 K CB -0.014 32.506 32.500 0.033 0.000 0.718 225 K HN 0.088 nan 8.250 nan 0.000 0.442 226 V N 1.991 121.935 119.914 0.050 0.000 2.427 226 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 226 V C 2.214 178.351 176.094 0.071 0.000 1.051 226 V CA 1.404 63.739 62.300 0.059 0.000 1.048 226 V CB -0.410 31.438 31.823 0.041 0.000 0.666 226 V HN 0.244 nan 8.190 nan 0.000 0.456 227 L N -0.255 121.005 121.223 0.061 0.000 2.017 227 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 227 L C 2.372 179.293 176.870 0.085 0.000 1.073 227 L CA 1.602 56.481 54.840 0.064 0.000 0.745 227 L CB -0.738 41.351 42.059 0.050 0.000 0.894 227 L HN 0.309 nan 8.230 nan 0.000 0.432 228 D N -0.031 120.418 120.400 0.082 0.000 2.144 228 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 228 D C 2.088 178.469 176.300 0.136 0.000 0.984 228 D CA 1.089 55.144 54.000 0.093 0.000 0.834 228 D CB -0.045 40.795 40.800 0.066 0.000 0.955 228 D HN 0.240 nan 8.370 nan 0.000 0.465 229 K N 0.619 121.110 120.400 0.152 0.000 2.026 229 K HA -0.090 4.229 4.320 -0.000 0.000 0.208 229 K C 2.179 178.983 176.600 0.340 0.000 1.048 229 K CA 0.828 57.265 56.287 0.250 0.000 0.929 229 K CB -0.114 32.517 32.500 0.218 0.000 0.713 229 K HN 0.086 nan 8.250 nan 0.000 0.439 230 I N 0.907 121.613 120.570 0.226 0.000 2.226 230 I HA -0.258 3.912 4.170 -0.000 0.000 0.245 230 I C 2.239 178.477 176.117 0.202 0.000 1.100 230 I CA 0.822 62.246 61.300 0.207 0.000 1.374 230 I CB -0.259 37.815 38.000 0.124 0.000 1.057 230 I HN 0.000 nan 8.210 nan 0.000 0.413 231 V N 0.868 120.884 119.914 0.169 0.000 2.282 231 V HA -0.362 3.758 4.120 -0.000 0.000 0.249 231 V C 2.556 178.739 176.094 0.148 0.000 1.057 231 V CA 2.568 64.961 62.300 0.156 0.000 1.032 231 V CB -1.010 30.891 31.823 0.130 0.000 0.645 231 V HN 0.522 nan 8.190 nan 0.000 0.447 232 H N -0.620 118.486 119.070 0.059 0.000 2.290 232 H HA -0.216 4.340 4.556 -0.000 0.000 0.298 232 H C 2.064 177.337 175.328 -0.091 0.000 1.087 232 H CA 2.270 58.284 56.048 -0.057 0.000 1.291 232 H CB -0.477 29.182 29.762 -0.171 0.000 1.369 232 H HN 0.468 nan 8.280 nan 0.000 0.492 233 Y N 0.109 120.343 120.300 -0.109 0.000 2.421 233 Y HA -0.072 4.478 4.550 -0.000 0.000 0.292 233 Y C 2.361 178.214 175.900 -0.079 0.000 1.136 233 Y CA 1.502 59.510 58.100 -0.152 0.000 1.255 233 Y CB -0.053 38.422 38.460 0.024 0.000 0.991 233 Y HN 0.500 nan 8.280 nan 0.000 0.552 234 T N -3.126 111.511 114.554 0.138 0.000 3.145 234 T HA 0.149 4.498 4.350 -0.000 0.000 0.255 234 T C 0.615 175.407 174.700 0.154 0.000 1.039 234 T CA -0.009 62.219 62.100 0.212 0.000 0.928 234 T CB -0.608 68.465 68.868 0.342 0.000 1.029 234 T HN 0.152 nan 8.240 nan 0.000 0.554 235 S N 0.567 116.266 115.700 -0.000 0.000 2.579 235 S HA 0.301 4.771 4.470 -0.000 0.000 0.275 235 S C 0.822 175.338 174.600 -0.140 0.000 1.345 235 S CA -0.835 57.332 58.200 -0.055 0.000 1.031 235 S CB 0.326 63.485 63.200 -0.068 0.000 0.892 235 S HN 0.231 nan 8.310 nan 0.000 0.529 236 F N 2.006 121.768 119.950 -0.313 0.000 2.065 236 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 236 F C 1.773 177.475 175.800 -0.163 0.000 1.112 236 F CA 2.378 60.200 58.000 -0.296 0.000 1.212 236 F CB -0.634 38.187 39.000 -0.298 0.000 0.975 236 F HN 0.647 nan 8.300 nan 0.000 0.476 237 D N -0.045 120.296 120.400 -0.100 0.000 2.149 237 D HA -0.164 4.475 4.640 -0.000 0.000 0.198 237 D C 2.509 178.673 176.300 -0.226 0.000 0.990 237 D CA 1.685 55.594 54.000 -0.152 0.000 0.839 237 D CB -0.597 40.191 40.800 -0.020 0.000 0.948 237 D HN 0.277 nan 8.370 nan 0.000 0.460 238 V N 0.690 120.469 119.914 -0.224 0.000 2.323 238 V HA -0.179 3.941 4.120 -0.000 0.000 0.244 238 V C 2.510 178.495 176.094 -0.181 0.000 1.041 238 V CA 1.195 63.362 62.300 -0.222 0.000 1.025 238 V CB -0.351 31.248 31.823 -0.374 0.000 0.656 238 V HN 0.180 nan 8.190 nan 0.000 0.451 239 M N -0.303 119.177 119.600 -0.201 0.000 2.159 239 M HA -0.206 4.274 4.480 -0.000 0.000 0.263 239 M C 2.327 178.502 176.300 -0.209 0.000 1.063 239 M CA 1.723 56.933 55.300 -0.149 0.000 1.110 239 M CB -0.530 32.004 32.600 -0.110 0.000 1.374 239 M HN 0.238 nan 8.290 nan 0.000 0.411 240 K N 0.205 120.355 120.400 -0.417 0.000 2.113 240 K HA -0.195 4.124 4.320 -0.000 0.000 0.208 240 K C 1.772 178.256 176.600 -0.192 0.000 1.047 240 K CA 1.624 57.664 56.287 -0.412 0.000 0.928 240 K CB 0.111 32.191 32.500 -0.701 0.000 0.716 240 K HN 0.238 nan 8.250 nan 0.000 0.446 241 Q N -0.041 119.663 119.800 -0.160 0.000 2.392 241 Q HA 0.047 4.387 4.340 -0.000 0.000 0.203 241 Q C 0.103 176.069 176.000 -0.057 0.000 0.917 241 Q CA 0.031 55.780 55.803 -0.089 0.000 0.939 241 Q CB -0.135 28.558 28.738 -0.075 0.000 1.063 241 Q HN 0.348 nan 8.270 nan 0.000 0.516 242 N N 2.193 120.860 118.700 -0.056 0.000 2.402 242 N HA 0.089 4.829 4.740 -0.000 0.000 0.252 242 N C -1.909 173.580 175.510 -0.035 0.000 1.118 242 N CA -2.151 50.883 53.050 -0.026 0.000 0.945 242 N CB 1.539 40.024 38.487 -0.003 0.000 1.147 242 N HN 0.058 nan 8.380 nan 0.000 0.495 243 P HA -0.090 nan 4.420 nan 0.000 0.228 243 P C 0.944 178.206 177.300 -0.064 0.000 1.151 243 P CA 0.860 63.929 63.100 -0.051 0.000 0.770 243 P CB 0.299 31.972 31.700 -0.046 0.000 0.786 244 M N -1.353 118.211 119.600 -0.060 0.000 2.502 244 M HA 0.195 4.674 4.480 -0.000 0.000 0.243 244 M C 1.559 177.807 176.300 -0.086 0.000 1.130 244 M CA 0.214 55.463 55.300 -0.085 0.000 1.055 244 M CB -0.796 31.757 32.600 -0.078 0.000 1.457 244 M HN -0.060 nan 8.290 nan 0.000 0.488 245 A N 0.406 123.197 122.820 -0.048 0.000 2.551 245 A HA 0.160 4.480 4.320 -0.000 0.000 0.252 245 A C 0.967 178.569 177.584 0.030 0.000 1.199 245 A CA -0.033 52.003 52.037 -0.002 0.000 0.972 245 A CB -0.227 18.802 19.000 0.049 0.000 1.153 245 A HN 0.491 nan 8.150 nan 0.000 0.559 246 N N -2.340 116.364 118.700 0.006 0.000 2.187 246 N HA 0.091 4.831 4.740 -0.000 0.000 0.212 246 N C -0.027 175.584 175.510 0.168 0.000 1.152 246 N CA -0.294 52.814 53.050 0.097 0.000 0.872 246 N CB -0.488 38.023 38.487 0.040 0.000 1.025 246 N HN 0.199 nan 8.380 nan 0.000 0.514 247 Y N -0.141 120.075 120.300 -0.140 0.000 4.798 247 Y HA -0.334 4.215 4.550 -0.000 0.000 0.237 247 Y C 1.747 177.670 175.900 0.039 0.000 1.017 247 Y CA 0.649 58.688 58.100 -0.102 0.000 2.010 247 Y CB -2.458 35.754 38.460 -0.414 0.000 1.582 247 Y HN 0.367 nan 8.280 nan 0.000 0.621 248 S N -1.509 114.160 115.700 -0.051 0.000 2.419 248 S HA -0.197 4.272 4.470 -0.000 0.000 0.233 248 S C 1.965 176.518 174.600 -0.079 0.000 1.016 248 S CA 1.080 59.137 58.200 -0.239 0.000 0.974 248 S CB -0.446 62.628 63.200 -0.209 0.000 0.786 248 S HN 0.702 nan 8.310 nan 0.000 0.492 249 S N 0.787 116.475 115.700 -0.020 0.000 2.562 249 S HA 0.261 4.730 4.470 -0.000 0.000 0.221 249 S C 0.672 175.302 174.600 0.051 0.000 0.975 249 S CA -0.485 57.730 58.200 0.025 0.000 0.918 249 S CB -0.588 62.641 63.200 0.048 0.000 0.772 249 S HN 0.354 nan 8.310 nan 0.000 0.531 250 I N 3.433 124.025 120.570 0.037 0.000 2.648 250 I HA 0.258 4.428 4.170 -0.000 0.000 0.284 250 I C -2.223 173.932 176.117 0.062 0.000 1.153 250 I CA -2.347 58.953 61.300 -0.000 0.000 1.426 250 I CB -0.282 37.775 38.000 0.095 0.000 1.381 250 I HN 0.053 nan 8.210 nan 0.000 0.571 251 P HA -0.033 nan 4.420 nan 0.000 0.261 251 P C 0.470 177.812 177.300 0.070 0.000 1.173 251 P CA 0.148 63.278 63.100 0.051 0.000 0.760 251 P CB 0.524 32.248 31.700 0.040 0.000 0.783 252 A N 4.035 126.897 122.820 0.069 0.000 2.076 252 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 252 A C 1.675 179.296 177.584 0.062 0.000 1.160 252 A CA 1.597 53.683 52.037 0.081 0.000 0.653 252 A CB -0.691 18.348 19.000 0.064 0.000 0.801 252 A HN 0.540 nan 8.150 nan 0.000 0.455 253 E N -0.210 120.018 120.200 0.046 0.000 2.216 253 E HA -0.020 4.330 4.350 -0.000 0.000 0.192 253 E C 1.699 178.314 176.600 0.025 0.000 0.988 253 E CA 0.672 57.091 56.400 0.032 0.000 0.834 253 E CB -0.085 29.631 29.700 0.027 0.000 0.772 253 E HN 0.608 nan 8.360 nan 0.000 0.479 254 I N -0.226 120.364 120.570 0.033 0.000 2.270 254 I HA 0.032 4.202 4.170 -0.000 0.000 0.239 254 I C 0.878 176.998 176.117 0.005 0.000 1.080 254 I CA 0.908 62.222 61.300 0.022 0.000 1.383 254 I CB -0.394 37.629 38.000 0.038 0.000 1.097 254 I HN 0.123 nan 8.210 nan 0.000 0.420 255 M N 1.166 120.791 119.600 0.041 0.000 2.227 255 M HA 0.220 4.700 4.480 -0.000 0.000 0.335 255 M C -0.880 175.456 176.300 0.060 0.000 1.053 255 M CA -0.422 54.883 55.300 0.009 0.000 0.973 255 M CB 2.168 34.787 32.600 0.032 0.000 1.623 255 M HN -0.079 nan 8.290 nan 0.000 0.434 256 D N 1.592 121.994 120.400 0.003 0.000 2.473 256 D HA 0.207 4.847 4.640 -0.000 0.000 0.226 256 D C 0.542 176.877 176.300 0.058 0.000 1.089 256 D CA -0.175 53.863 54.000 0.064 0.000 0.883 256 D CB 0.470 41.289 40.800 0.031 0.000 1.029 256 D HN 0.530 nan 8.370 nan 0.000 0.517 257 H N 0.521 119.638 119.070 0.078 0.000 2.521 257 H HA -0.072 4.484 4.556 -0.000 0.000 0.286 257 H C 2.107 177.472 175.328 0.061 0.000 1.034 257 H CA 1.390 57.494 56.048 0.093 0.000 1.278 257 H CB 0.324 30.151 29.762 0.109 0.000 1.386 257 H HN 0.347 nan 8.280 nan 0.000 0.567 258 S N -0.320 115.470 115.700 0.150 0.000 2.453 258 S HA -0.064 4.406 4.470 -0.000 0.000 0.231 258 S C 1.951 176.583 174.600 0.054 0.000 1.005 258 S CA 0.645 58.897 58.200 0.088 0.000 0.949 258 S CB -0.247 62.993 63.200 0.066 0.000 0.774 258 S HN 0.384 nan 8.310 nan 0.000 0.510 259 I N 0.572 121.166 120.570 0.040 0.000 2.235 259 I HA 0.083 4.253 4.170 -0.000 0.000 0.241 259 I C 1.178 177.298 176.117 0.006 0.000 1.085 259 I CA 0.745 62.053 61.300 0.014 0.000 1.378 259 I CB -0.102 37.893 38.000 -0.008 0.000 1.076 259 I HN 0.333 nan 8.210 nan 0.000 0.415 260 S N -0.246 115.456 115.700 0.004 0.000 2.566 260 S HA 0.425 4.894 4.470 -0.000 0.000 0.273 260 S C -2.720 171.899 174.600 0.032 0.000 1.157 260 S CA -1.254 56.943 58.200 -0.005 0.000 0.938 260 S CB 1.697 64.880 63.200 -0.028 0.000 1.087 260 S HN -0.232 nan 8.310 nan 0.000 0.474 261 P HA 0.291 nan 4.420 nan 0.000 0.274 261 P C 0.402 177.831 177.300 0.215 0.000 1.231 261 P CA -0.518 62.720 63.100 0.231 0.000 0.790 261 P CB 0.302 32.145 31.700 0.238 0.000 0.951 262 F N 1.296 121.356 119.950 0.183 0.000 2.102 262 F HA -0.041 4.486 4.527 -0.000 0.000 0.298 262 F C 1.108 176.988 175.800 0.133 0.000 1.105 262 F CA 1.318 59.392 58.000 0.122 0.000 1.239 262 F CB 0.106 39.221 39.000 0.192 0.000 0.991 262 F HN 0.087 nan 8.300 nan 0.000 0.474 263 M N 1.853 121.725 119.600 0.452 0.000 2.974 263 M HA 0.136 4.616 4.480 -0.000 0.000 0.301 263 M C 1.114 177.660 176.300 0.410 0.000 1.409 263 M CA 0.365 55.891 55.300 0.376 0.000 1.515 263 M CB 0.051 32.707 32.600 0.093 0.000 1.163 263 M HN 0.286 nan 8.290 nan 0.000 0.520 264 R N 1.442 122.102 120.500 0.267 0.000 2.052 264 R HA -0.054 4.285 4.340 -0.000 0.000 0.224 264 R C 1.481 177.832 176.300 0.085 0.000 1.165 264 R CA 1.480 57.647 56.100 0.111 0.000 0.939 264 R CB 0.537 30.808 30.300 -0.049 0.000 0.834 264 R HN 0.377 nan 8.270 nan 0.000 0.435 265 K N -2.346 117.952 120.400 -0.170 0.000 2.485 265 K HA 0.222 4.542 4.320 -0.000 0.000 0.200 265 K C 0.565 176.481 176.600 -1.140 0.000 1.352 265 K CA 0.394 56.427 56.287 -0.423 0.000 0.953 265 K CB 0.677 33.028 32.500 -0.249 0.000 1.387 265 K HN 0.613 nan 8.250 nan 0.000 0.512 266 G N 1.451 109.666 108.800 -0.976 0.000 2.249 266 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.273 266 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.273 266 G C 0.061 174.670 174.900 -0.485 0.000 1.036 266 G CA 0.426 44.960 45.100 -0.943 0.000 0.824 266 G HN 0.886 nan 8.290 nan 0.000 0.504 267 A N -0.849 121.815 122.820 -0.259 0.000 2.365 267 A HA 0.845 5.164 4.320 -0.000 0.000 0.318 267 A C 0.054 177.663 177.584 0.041 0.000 1.091 267 A CA -0.369 51.599 52.037 -0.115 0.000 0.763 267 A CB 2.062 20.962 19.000 -0.165 0.000 1.248 267 A HN 1.140 nan 8.150 nan 0.000 0.442 268 V N 1.632 121.613 119.914 0.112 0.000 2.583 268 V HA 0.538 4.658 4.120 -0.000 0.000 0.287 268 V C 1.413 177.546 176.094 0.066 0.000 1.051 268 V CA 1.316 63.708 62.300 0.154 0.000 1.010 268 V CB 0.643 32.582 31.823 0.193 0.000 0.988 268 V HN 2.027 nan 8.190 nan 0.000 0.478 269 G N 3.894 112.755 108.800 0.102 0.000 2.175 269 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 269 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 269 G C 0.594 175.299 174.900 -0.324 0.000 0.982 269 G CA 0.510 45.535 45.100 -0.125 0.000 0.641 269 G HN 0.833 nan 8.290 nan 0.000 0.527 270 D N 0.120 120.450 120.400 -0.117 0.000 2.218 270 D HA -0.090 4.549 4.640 -0.000 0.000 0.204 270 D C 2.307 178.596 176.300 -0.020 0.000 0.976 270 D CA 1.715 55.664 54.000 -0.085 0.000 0.853 270 D CB -0.313 40.466 40.800 -0.035 0.000 0.939 270 D HN 0.705 nan 8.370 nan 0.000 0.481 271 W N 1.259 122.500 121.300 -0.098 0.000 2.341 271 W HA -0.199 4.461 4.660 -0.001 0.000 0.283 271 W C 1.225 177.699 176.519 -0.075 0.000 1.215 271 W CA 0.601 57.862 57.345 -0.139 0.000 1.211 271 W CB -0.782 28.406 29.460 -0.454 0.000 1.131 271 W HN -0.002 nan 8.180 nan 0.000 0.552 272 K N 1.063 120.858 120.400 -1.008 0.000 2.209 272 K HA -0.127 4.193 4.320 -0.000 0.000 0.204 272 K C 2.007 178.390 176.600 -0.361 0.000 1.048 272 K CA 1.636 57.332 56.287 -0.985 0.000 0.940 272 K CB -0.221 31.654 32.500 -1.040 0.000 0.729 272 K HN 0.137 nan 8.250 nan 0.000 0.451 273 K N -0.492 119.763 120.400 -0.242 0.000 2.486 273 K HA -0.059 4.261 4.320 -0.000 0.000 0.194 273 K C 1.158 177.550 176.600 -0.347 0.000 1.033 273 K CA 0.825 56.963 56.287 -0.249 0.000 1.004 273 K CB 0.108 32.449 32.500 -0.266 0.000 0.798 273 K HN 0.265 nan 8.250 nan 0.000 0.495 274 H N -1.608 117.384 119.070 -0.130 0.000 2.545 274 H HA 0.155 4.711 4.556 -0.000 0.000 0.283 274 H C -0.272 175.075 175.328 0.032 0.000 0.997 274 H CA -0.052 55.822 56.048 -0.290 0.000 1.269 274 H CB 0.339 29.751 29.762 -0.584 0.000 1.451 274 H HN -0.102 nan 8.280 nan 0.000 0.508 275 F N 2.817 122.896 119.950 0.215 0.000 2.438 275 F HA 0.170 4.697 4.527 -0.000 0.000 0.356 275 F C 1.102 176.989 175.800 0.146 0.000 1.099 275 F CA -1.008 57.196 58.000 0.339 0.000 1.185 275 F CB 0.478 39.767 39.000 0.482 0.000 1.115 275 F HN 0.010 nan 8.300 nan 0.000 0.526 276 T N -0.099 114.583 114.554 0.213 0.000 2.813 276 T HA 0.185 4.534 4.350 -0.000 0.000 0.297 276 T C 1.285 176.069 174.700 0.140 0.000 1.036 276 T CA -0.843 61.320 62.100 0.106 0.000 1.044 276 T CB 0.966 69.847 68.868 0.021 0.000 0.993 276 T HN 0.318 nan 8.240 nan 0.000 0.535 277 V N 1.867 121.837 119.914 0.093 0.000 2.407 277 V HA -0.134 3.986 4.120 -0.000 0.000 0.248 277 V C 3.019 179.166 176.094 0.089 0.000 1.055 277 V CA 2.249 64.611 62.300 0.103 0.000 1.049 277 V CB -1.627 30.230 31.823 0.057 0.000 0.662 277 V HN 1.086 nan 8.190 nan 0.000 0.455 278 A N -0.920 121.921 122.820 0.036 0.000 1.902 278 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 278 A C 2.177 179.750 177.584 -0.019 0.000 1.181 278 A CA 1.916 53.956 52.037 0.005 0.000 0.623 278 A CB -0.467 18.514 19.000 -0.031 0.000 0.818 278 A HN 0.603 nan 8.150 nan 0.000 0.443 279 Q N -0.893 118.838 119.800 -0.115 0.000 2.084 279 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 279 Q C 2.138 178.216 176.000 0.129 0.000 0.978 279 Q CA 1.564 57.163 55.803 -0.340 0.000 0.844 279 Q CB -0.255 27.984 28.738 -0.832 0.000 0.898 279 Q HN 0.726 nan 8.270 nan 0.000 0.426 280 N N 0.747 119.639 118.700 0.321 0.000 2.084 280 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 280 N C 1.372 177.073 175.510 0.318 0.000 1.030 280 N CA 1.529 54.865 53.050 0.478 0.000 0.849 280 N CB 0.073 38.813 38.487 0.423 0.000 1.012 280 N HN 0.233 nan 8.380 nan 0.000 0.423 281 E N -0.123 120.197 120.200 0.201 0.000 2.077 281 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 281 E C 2.102 178.801 176.600 0.165 0.000 0.989 281 E CA 0.719 57.207 56.400 0.147 0.000 0.800 281 E CB -0.126 29.629 29.700 0.092 0.000 0.746 281 E HN 0.345 nan 8.360 nan 0.000 0.452 282 R N 0.336 120.944 120.500 0.179 0.000 2.081 282 R HA -0.178 4.162 4.340 -0.000 0.000 0.235 282 R C 2.229 178.682 176.300 0.256 0.000 1.131 282 R CA 1.312 57.525 56.100 0.188 0.000 0.960 282 R CB -0.338 30.075 30.300 0.188 0.000 0.856 282 R HN 0.160 nan 8.270 nan 0.000 0.436 283 F N 1.763 121.886 119.950 0.287 0.000 2.095 283 F HA -0.246 4.281 4.527 -0.000 0.000 0.298 283 F C 1.729 177.622 175.800 0.155 0.000 1.104 283 F CA 1.999 60.150 58.000 0.251 0.000 1.232 283 F CB -0.122 39.108 39.000 0.383 0.000 0.987 283 F HN 0.091 nan 8.300 nan 0.000 0.475 284 D N 0.011 120.612 120.400 0.335 0.000 2.144 284 D HA -0.186 4.454 4.640 -0.000 0.000 0.200 284 D C 2.116 178.494 176.300 0.130 0.000 0.978 284 D CA 1.370 55.490 54.000 0.200 0.000 0.833 284 D CB -0.385 40.481 40.800 0.110 0.000 0.961 284 D HN 0.517 nan 8.370 nan 0.000 0.470 285 E N 0.459 120.714 120.200 0.091 0.000 2.047 285 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 285 E C 1.546 178.150 176.600 0.005 0.000 0.987 285 E CA 1.199 57.630 56.400 0.052 0.000 0.799 285 E CB 0.068 29.793 29.700 0.041 0.000 0.752 285 E HN 0.076 nan 8.360 nan 0.000 0.449 286 D N -0.840 119.528 120.400 -0.054 0.000 2.104 286 D HA -0.244 4.396 4.640 -0.000 0.000 0.194 286 D C 1.845 178.042 176.300 -0.172 0.000 0.994 286 D CA 1.402 55.309 54.000 -0.155 0.000 0.830 286 D CB -0.266 40.380 40.800 -0.255 0.000 0.959 286 D HN 0.307 nan 8.370 nan 0.000 0.452 287 Y N 1.155 121.280 120.300 -0.292 0.000 2.097 287 Y HA -0.209 4.341 4.550 -0.000 0.000 0.282 287 Y C 2.087 177.990 175.900 0.004 0.000 1.152 287 Y CA 1.913 59.942 58.100 -0.120 0.000 1.136 287 Y CB -0.079 38.350 38.460 -0.051 0.000 0.975 287 Y HN -0.116 nan 8.280 nan 0.000 0.498 288 K N 0.207 120.718 120.400 0.185 0.000 2.074 288 K HA -0.238 4.081 4.320 -0.000 0.000 0.209 288 K C 1.998 178.586 176.600 -0.020 0.000 1.048 288 K CA 2.145 58.489 56.287 0.094 0.000 0.926 288 K CB -0.233 32.333 32.500 0.109 0.000 0.713 288 K HN 0.359 nan 8.250 nan 0.000 0.444 289 K N 0.792 121.162 120.400 -0.051 0.000 2.211 289 K HA -0.117 4.203 4.320 -0.000 0.000 0.203 289 K C 1.724 178.256 176.600 -0.115 0.000 1.050 289 K CA 1.092 57.335 56.287 -0.075 0.000 0.945 289 K CB 0.047 32.500 32.500 -0.078 0.000 0.732 289 K HN 0.124 nan 8.250 nan 0.000 0.451 290 K N -0.443 119.848 120.400 -0.181 0.000 2.379 290 K HA 0.165 4.485 4.320 -0.000 0.000 0.194 290 K C 0.960 177.465 176.600 -0.157 0.000 1.031 290 K CA 0.292 56.453 56.287 -0.211 0.000 1.037 290 K CB 0.527 32.778 32.500 -0.415 0.000 0.824 290 K HN 0.017 nan 8.250 nan 0.000 0.516 291 M N 0.407 119.898 119.600 -0.181 0.000 2.502 291 M HA 0.056 4.536 4.480 -0.000 0.000 0.351 291 M C 1.140 177.401 176.300 -0.064 0.000 1.118 291 M CA 0.454 55.654 55.300 -0.168 0.000 0.952 291 M CB 0.180 32.530 32.600 -0.417 0.000 1.424 291 M HN 0.019 nan 8.290 nan 0.000 0.529 292 T N -1.425 113.104 114.554 -0.041 0.000 2.962 292 T HA -0.094 4.255 4.350 -0.000 0.000 0.270 292 T C 0.803 175.507 174.700 0.006 0.000 1.088 292 T CA 1.524 63.621 62.100 -0.006 0.000 1.127 292 T CB -0.337 68.527 68.868 -0.007 0.000 0.883 292 T HN 0.386 nan 8.240 nan 0.000 0.493 293 D N 0.247 120.647 120.400 0.000 0.000 2.559 293 D HA 0.219 4.858 4.640 -0.000 0.000 0.234 293 D C 0.057 176.376 176.300 0.031 0.000 1.226 293 D CA -0.384 53.624 54.000 0.015 0.000 0.830 293 D CB 0.114 40.918 40.800 0.007 0.000 1.028 293 D HN 0.328 nan 8.370 nan 0.000 0.492 294 T N -0.654 113.916 114.554 0.027 0.000 2.933 294 T HA 0.348 4.698 4.350 -0.000 0.000 0.305 294 T C 0.276 174.986 174.700 0.017 0.000 1.092 294 T CA -0.677 61.441 62.100 0.030 0.000 1.008 294 T CB 1.538 70.393 68.868 -0.022 0.000 1.102 294 T HN -0.101 nan 8.240 nan 0.000 0.469 295 R N 2.465 122.994 120.500 0.048 0.000 2.313 295 R HA 0.107 4.446 4.340 -0.000 0.000 0.199 295 R C 1.754 177.982 176.300 -0.119 0.000 0.958 295 R CA -0.081 56.058 56.100 0.064 0.000 1.047 295 R CB -0.138 30.294 30.300 0.220 0.000 0.955 295 R HN 0.425 nan 8.270 nan 0.000 0.481 296 L N 1.551 122.441 121.223 -0.555 0.000 2.089 296 L HA -0.246 4.094 4.340 -0.000 0.000 0.213 296 L C 2.295 179.002 176.870 -0.272 0.000 1.079 296 L CA 2.299 56.596 54.840 -0.904 0.000 0.758 296 L CB -0.936 40.653 42.059 -0.784 0.000 0.891 296 L HN 0.271 nan 8.230 nan 0.000 0.433 297 T N -4.528 110.054 114.554 0.047 0.000 2.833 297 T HA -0.228 4.121 4.350 -0.000 0.000 0.269 297 T C 2.086 176.887 174.700 0.169 0.000 1.054 297 T CA 1.597 63.878 62.100 0.303 0.000 1.135 297 T CB -1.576 67.522 68.868 0.382 0.000 0.869 297 T HN 0.281 nan 8.240 nan 0.000 0.466 298 F N 1.058 121.040 119.950 0.052 0.000 2.722 298 F HA 0.108 4.635 4.527 -0.000 0.000 0.298 298 F C 2.373 177.997 175.800 -0.293 0.000 1.175 298 F CA 0.984 58.941 58.000 -0.072 0.000 1.462 298 F CB -1.222 37.721 39.000 -0.094 0.000 1.111 298 F HN 0.584 nan 8.300 nan 0.000 0.592 299 H N -2.419 116.442 119.070 -0.348 0.000 2.460 299 H HA 0.164 4.720 4.556 -0.000 0.000 0.297 299 H C 0.189 175.091 175.328 -0.709 0.000 1.023 299 H CA -0.021 55.619 56.048 -0.680 0.000 1.321 299 H CB -0.143 28.939 29.762 -1.133 0.000 1.455 299 H HN 0.439 nan 8.280 nan 0.000 0.539 300 F N 2.904 122.735 119.950 -0.199 0.000 2.578 300 F HA 0.043 4.570 4.527 -0.000 0.000 0.381 300 F C 0.575 176.233 175.800 -0.236 0.000 1.069 300 F CA 0.106 57.971 58.000 -0.223 0.000 1.231 300 F CB 0.600 39.512 39.000 -0.147 0.000 1.086 300 F HN 0.009 nan 8.300 nan 0.000 0.564 301 Q N 2.866 122.623 119.800 -0.072 0.000 2.266 301 Q HA 0.583 4.922 4.340 -0.000 0.000 0.261 301 Q C -1.129 174.731 176.000 -0.233 0.000 0.985 301 Q CA -0.530 55.252 55.803 -0.034 0.000 0.873 301 Q CB 1.917 30.670 28.738 0.025 0.000 1.306 301 Q HN 0.488 nan 8.270 nan 0.000 0.447 302 F N 0.000 120.014 119.950 0.106 0.000 2.286 302 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 302 F CA 0.000 58.096 58.000 0.159 0.000 1.383 302 F CB 0.000 39.036 39.000 0.061 0.000 1.145 302 F HN 0.000 nan 8.300 nan 0.000 0.574