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 2dvg_1_C DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.600 177.584 0.026 0.000 1.274 1 A CA 0.000 52.051 52.037 0.024 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 E N 1.131 121.353 120.200 0.037 0.000 2.130 2 E HA 0.589 4.939 4.350 -0.000 0.000 0.284 2 E C -0.568 176.060 176.600 0.047 0.000 1.018 2 E CA 0.040 56.465 56.400 0.042 0.000 0.817 2 E CB 0.827 30.558 29.700 0.050 0.000 1.078 2 E HN 0.581 nan 8.360 nan 0.000 0.396 3 T N 2.568 117.145 114.554 0.038 0.000 2.907 3 T HA 0.477 4.827 4.350 -0.000 0.000 0.292 3 T C -1.153 173.575 174.700 0.048 0.000 1.043 3 T CA -0.590 61.528 62.100 0.030 0.000 1.003 3 T CB 1.672 70.540 68.868 0.001 0.000 1.084 3 T HN 0.214 nan 8.240 nan 0.000 0.483 4 V N 2.978 122.924 119.914 0.053 0.000 2.509 4 V HA 0.577 4.697 4.120 -0.000 0.000 0.289 4 V C -0.545 175.577 176.094 0.047 0.000 1.026 4 V CA -0.823 61.540 62.300 0.105 0.000 0.872 4 V CB 1.457 33.402 31.823 0.202 0.000 1.017 4 V HN 1.036 nan 8.190 nan 0.000 0.436 5 S N 5.117 120.810 115.700 -0.011 0.000 2.521 5 S HA 0.967 5.437 4.470 -0.000 0.000 0.295 5 S C -0.945 173.580 174.600 -0.124 0.000 1.098 5 S CA -0.627 57.476 58.200 -0.162 0.000 0.999 5 S CB 2.181 65.282 63.200 -0.165 0.000 1.034 5 S HN 0.950 nan 8.310 nan 0.000 0.483 6 F N -0.205 119.569 119.950 -0.293 0.000 2.662 6 F HA 0.875 5.402 4.527 -0.000 0.000 0.312 6 F C -1.232 174.230 175.800 -0.564 0.000 1.113 6 F CA -1.118 56.599 58.000 -0.472 0.000 0.951 6 F CB 1.256 39.853 39.000 -0.671 0.000 1.344 6 F HN 0.696 nan 8.300 nan 0.000 0.462 7 N N 0.512 118.996 118.700 -0.360 0.000 2.369 7 N HA 0.582 5.322 4.740 -0.000 0.000 0.287 7 N C -2.448 172.801 175.510 -0.435 0.000 1.067 7 N CA -0.462 52.389 53.050 -0.332 0.000 0.888 7 N CB 1.474 39.848 38.487 -0.188 0.000 1.616 7 N HN 0.586 nan 8.380 nan 0.000 0.482 8 F N 2.410 122.379 119.950 0.032 0.000 2.403 8 F HA 0.474 5.001 4.527 -0.000 0.000 0.355 8 F C 1.236 176.931 175.800 -0.175 0.000 1.119 8 F CA -0.874 57.030 58.000 -0.160 0.000 1.007 8 F CB 1.585 40.357 39.000 -0.379 0.000 1.194 8 F HN 0.481 nan 8.300 nan 0.000 0.443 9 N N 0.905 119.610 118.700 0.008 0.000 2.395 9 N HA -0.003 4.737 4.740 -0.000 0.000 0.175 9 N C -0.026 175.469 175.510 -0.024 0.000 1.029 9 N CA 0.563 53.621 53.050 0.013 0.000 0.897 9 N CB 0.375 38.872 38.487 0.017 0.000 0.991 9 N HN 0.564 nan 8.380 nan 0.000 0.441 10 S N -0.805 114.814 115.700 -0.135 0.000 2.552 10 S HA 0.605 5.075 4.470 -0.000 0.000 0.272 10 S C -1.180 173.268 174.600 -0.253 0.000 1.150 10 S CA -0.955 57.184 58.200 -0.101 0.000 0.849 10 S CB 0.977 64.201 63.200 0.040 0.000 1.113 10 S HN -0.046 nan 8.310 nan 0.000 0.458 11 F N 1.263 121.298 119.950 0.141 0.000 2.557 11 F HA 0.843 5.370 4.527 -0.000 0.000 0.336 11 F C 0.714 176.582 175.800 0.113 0.000 1.058 11 F CA -0.436 57.634 58.000 0.117 0.000 0.988 11 F CB 2.111 41.172 39.000 0.101 0.000 1.275 11 F HN 0.866 nan 8.300 nan 0.000 0.488 12 S N -0.867 115.037 115.700 0.340 0.000 2.689 12 S HA 0.221 4.691 4.470 -0.000 0.000 0.274 12 S C -0.504 174.205 174.600 0.182 0.000 1.176 12 S CA -0.901 57.413 58.200 0.190 0.000 1.014 12 S CB 1.251 64.532 63.200 0.135 0.000 1.071 12 S HN 0.790 nan 8.310 nan 0.000 0.478 13 E N 2.389 122.551 120.200 -0.062 0.000 2.385 13 E HA 0.122 4.472 4.350 -0.000 0.000 0.201 13 E C 0.948 177.470 176.600 -0.129 0.000 1.250 13 E CA 0.322 56.458 56.400 -0.440 0.000 1.104 13 E CB -0.798 28.389 29.700 -0.856 0.000 1.174 13 E HN 0.904 nan 8.360 nan 0.000 0.461 14 G N 0.427 109.255 108.800 0.046 0.000 3.979 14 G HA2 0.002 3.962 3.960 -0.000 0.000 0.287 14 G HA3 0.002 3.962 3.960 -0.000 0.000 0.287 14 G C -0.286 174.676 174.900 0.104 0.000 1.011 14 G CA -0.494 44.639 45.100 0.054 0.000 0.818 14 G HN 0.177 nan 8.290 nan 0.000 0.470 15 N N 1.112 119.918 118.700 0.177 0.000 2.425 15 N HA 0.292 5.032 4.740 -0.000 0.000 0.268 15 N C -0.970 174.624 175.510 0.139 0.000 0.991 15 N CA -1.840 51.307 53.050 0.162 0.000 0.931 15 N CB 2.566 41.173 38.487 0.200 0.000 1.130 15 N HN -0.158 nan 8.380 nan 0.000 0.493 16 P HA -0.115 nan 4.420 nan 0.000 0.220 16 P C 0.770 178.044 177.300 -0.043 0.000 1.148 16 P CA 0.767 63.879 63.100 0.021 0.000 0.803 16 P CB 0.145 31.848 31.700 0.004 0.000 0.782 17 A N -0.472 122.332 122.820 -0.027 0.000 2.259 17 A HA 0.048 4.368 4.320 -0.000 0.000 0.212 17 A C 1.299 178.763 177.584 -0.201 0.000 1.178 17 A CA 0.643 52.608 52.037 -0.119 0.000 0.734 17 A CB -0.803 18.251 19.000 0.090 0.000 0.774 17 A HN 0.232 nan 8.150 nan 0.000 0.481 18 I N -0.459 120.006 120.570 -0.175 0.000 2.619 18 I HA 0.186 4.356 4.170 -0.000 0.000 0.292 18 I C -1.047 174.787 176.117 -0.472 0.000 1.100 18 I CA -0.623 60.464 61.300 -0.356 0.000 1.043 18 I CB 2.217 39.909 38.000 -0.513 0.000 1.239 18 I HN 0.132 nan 8.210 nan 0.000 0.420 19 N N 5.154 123.583 118.700 -0.450 0.000 2.456 19 N HA 0.527 5.267 4.740 -0.000 0.000 0.288 19 N C -1.533 173.696 175.510 -0.468 0.000 1.059 19 N CA -0.456 52.407 53.050 -0.312 0.000 0.946 19 N CB 1.307 39.688 38.487 -0.176 0.000 1.150 19 N HN 0.255 nan 8.380 nan 0.000 0.479 20 F N 1.439 121.362 119.950 -0.044 0.000 2.449 20 F HA 0.341 4.868 4.527 -0.000 0.000 0.342 20 F C 0.345 176.119 175.800 -0.043 0.000 1.127 20 F CA -0.677 57.294 58.000 -0.048 0.000 0.975 20 F CB 1.395 40.367 39.000 -0.048 0.000 1.146 20 F HN 0.198 nan 8.300 nan 0.000 0.444 21 Q N 1.643 121.507 119.800 0.105 0.000 2.387 21 Q HA 0.724 5.064 4.340 -0.000 0.000 0.273 21 Q C 0.401 176.417 176.000 0.025 0.000 1.089 21 Q CA -0.798 55.032 55.803 0.045 0.000 0.824 21 Q CB 2.652 31.394 28.738 0.006 0.000 1.367 21 Q HN 0.880 nan 8.270 nan 0.000 0.443 22 G N 1.733 110.533 108.800 -0.000 0.000 2.528 22 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.262 22 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.262 22 G C -0.496 174.395 174.900 -0.014 0.000 1.200 22 G CA 0.078 45.166 45.100 -0.021 0.000 0.951 22 G HN 0.752 nan 8.290 nan 0.000 0.566 23 D N 0.810 121.194 120.400 -0.026 0.000 2.460 23 D HA 0.305 4.945 4.640 -0.000 0.000 0.229 23 D C 1.024 177.311 176.300 -0.021 0.000 1.170 23 D CA 0.065 54.049 54.000 -0.027 0.000 0.827 23 D CB 0.402 41.182 40.800 -0.034 0.000 0.973 23 D HN 0.376 nan 8.370 nan 0.000 0.496 24 V N 0.958 120.873 119.914 0.001 0.000 2.763 24 V HA 0.162 4.282 4.120 -0.000 0.000 0.306 24 V C 0.907 176.978 176.094 -0.038 0.000 1.059 24 V CA 0.420 62.732 62.300 0.020 0.000 1.138 24 V CB 1.325 33.228 31.823 0.133 0.000 0.940 24 V HN 0.212 nan 8.190 nan 0.000 0.489 25 T N 3.463 117.985 114.554 -0.053 0.000 2.900 25 T HA 0.608 4.958 4.350 -0.000 0.000 0.303 25 T C -1.282 173.363 174.700 -0.091 0.000 1.142 25 T CA -0.539 61.498 62.100 -0.105 0.000 1.007 25 T CB 1.847 70.676 68.868 -0.065 0.000 1.156 25 T HN 0.331 nan 8.240 nan 0.000 0.490 26 V N 5.435 125.275 119.914 -0.123 0.000 2.304 26 V HA 0.396 4.516 4.120 -0.000 0.000 0.278 26 V C 0.324 176.410 176.094 -0.013 0.000 1.018 26 V CA -0.838 61.434 62.300 -0.046 0.000 0.814 26 V CB 0.730 32.522 31.823 -0.052 0.000 1.021 26 V HN 0.820 nan 8.190 nan 0.000 0.440 27 L N 3.310 124.541 121.223 0.014 0.000 2.506 27 L HA 0.090 4.429 4.340 -0.000 0.000 0.281 27 L C 2.013 178.903 176.870 0.034 0.000 1.228 27 L CA 0.271 55.123 54.840 0.020 0.000 0.850 27 L CB 0.474 42.550 42.059 0.028 0.000 1.110 27 L HN 0.818 nan 8.230 nan 0.000 0.496 28 S N 0.823 116.537 115.700 0.024 0.000 2.444 28 S HA -0.231 4.239 4.470 -0.000 0.000 0.244 28 S C 1.228 175.853 174.600 0.042 0.000 1.025 28 S CA 1.476 59.693 58.200 0.028 0.000 0.995 28 S CB -0.673 62.539 63.200 0.019 0.000 0.781 28 S HN 0.908 nan 8.310 nan 0.000 0.496 29 N N 1.173 119.903 118.700 0.050 0.000 2.370 29 N HA 0.200 4.940 4.740 -0.000 0.000 0.198 29 N C 1.227 176.790 175.510 0.087 0.000 1.156 29 N CA 0.682 53.768 53.050 0.060 0.000 0.839 29 N CB -0.382 38.138 38.487 0.055 0.000 0.989 29 N HN 0.631 nan 8.380 nan 0.000 0.468 30 G N 0.104 108.967 108.800 0.105 0.000 2.225 30 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.254 30 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.254 30 G C -0.222 174.829 174.900 0.252 0.000 0.988 30 G CA -0.031 45.166 45.100 0.161 0.000 0.625 30 G HN 0.555 nan 8.290 nan 0.000 0.527 31 N N 0.294 119.105 118.700 0.185 0.000 2.492 31 N HA 0.414 5.154 4.740 -0.000 0.000 0.260 31 N C 0.174 175.759 175.510 0.125 0.000 1.215 31 N CA -0.162 52.998 53.050 0.183 0.000 0.923 31 N CB 0.731 39.284 38.487 0.110 0.000 1.092 31 N HN 0.267 nan 8.380 nan 0.000 0.448 32 I N 1.844 122.444 120.570 0.050 0.000 2.365 32 I HA 0.055 4.225 4.170 -0.000 0.000 0.291 32 I C 0.246 176.340 176.117 -0.038 0.000 1.004 32 I CA -0.063 61.197 61.300 -0.066 0.000 1.311 32 I CB 1.154 38.954 38.000 -0.334 0.000 1.401 32 I HN 0.412 nan 8.210 nan 0.000 0.491 33 Q N 6.324 126.114 119.800 -0.015 0.000 2.381 33 Q HA 0.342 4.682 4.340 -0.000 0.000 0.263 33 Q C 0.227 176.227 176.000 0.000 0.000 1.030 33 Q CA -0.516 55.288 55.803 0.002 0.000 0.772 33 Q CB 1.482 30.224 28.738 0.006 0.000 1.232 33 Q HN 0.734 nan 8.270 nan 0.000 0.476 34 L N 1.576 122.801 121.223 0.003 0.000 2.027 34 L HA -0.019 4.321 4.340 -0.000 0.000 0.206 34 L C 1.298 178.157 176.870 -0.018 0.000 1.074 34 L CA 1.132 55.956 54.840 -0.027 0.000 0.745 34 L CB -0.549 41.454 42.059 -0.094 0.000 0.898 34 L HN 0.605 nan 8.230 nan 0.000 0.433 35 T N -2.668 111.914 114.554 0.046 0.000 2.925 35 T HA 0.240 4.590 4.350 -0.000 0.000 0.285 35 T C -0.112 174.599 174.700 0.017 0.000 1.021 35 T CA -0.780 61.340 62.100 0.035 0.000 1.042 35 T CB 2.099 71.037 68.868 0.116 0.000 1.037 35 T HN -0.010 nan 8.240 nan 0.000 0.481 36 N N 1.842 120.532 118.700 -0.016 0.000 2.414 36 N HA 0.133 4.873 4.740 -0.000 0.000 0.256 36 N C 0.651 176.131 175.510 -0.050 0.000 1.029 36 N CA -0.543 52.489 53.050 -0.030 0.000 0.948 36 N CB 0.902 39.367 38.487 -0.036 0.000 1.102 36 N HN 0.483 nan 8.380 nan 0.000 0.496 37 L N 3.491 124.683 121.223 -0.052 0.000 2.265 37 L HA -0.067 4.273 4.340 -0.000 0.000 0.215 37 L C 1.851 178.648 176.870 -0.122 0.000 1.117 37 L CA 0.990 55.775 54.840 -0.093 0.000 0.782 37 L CB -0.510 41.516 42.059 -0.056 0.000 0.914 37 L HN 0.576 nan 8.230 nan 0.000 0.441 38 N N -0.513 118.145 118.700 -0.070 0.000 2.368 38 N HA -0.014 4.726 4.740 -0.000 0.000 0.176 38 N C 0.697 176.170 175.510 -0.063 0.000 1.021 38 N CA 0.393 53.412 53.050 -0.052 0.000 0.888 38 N CB 0.213 38.687 38.487 -0.022 0.000 0.995 38 N HN 0.388 nan 8.380 nan 0.000 0.437 39 K N 1.131 121.491 120.400 -0.066 0.000 2.138 39 K HA 0.314 4.634 4.320 -0.000 0.000 0.251 39 K C -0.212 176.340 176.600 -0.080 0.000 1.015 39 K CA -0.288 55.963 56.287 -0.060 0.000 0.917 39 K CB 1.448 33.918 32.500 -0.050 0.000 1.021 39 K HN -0.226 nan 8.250 nan 0.000 0.485 40 V N 1.735 121.613 119.914 -0.060 0.000 2.472 40 V HA 0.107 4.226 4.120 -0.000 0.000 0.290 40 V C 0.313 176.372 176.094 -0.057 0.000 1.037 40 V CA -0.715 61.548 62.300 -0.061 0.000 0.908 40 V CB 0.987 32.788 31.823 -0.037 0.000 0.985 40 V HN 0.912 nan 8.190 nan 0.000 0.454 41 N N 1.354 120.016 118.700 -0.063 0.000 2.727 41 N HA -0.180 4.560 4.740 -0.000 0.000 0.249 41 N C 0.315 175.786 175.510 -0.065 0.000 1.048 41 N CA 0.541 53.554 53.050 -0.061 0.000 0.714 41 N CB -0.289 38.169 38.487 -0.049 0.000 0.959 41 N HN 0.712 nan 8.380 nan 0.000 0.544 42 S N 0.441 116.099 115.700 -0.069 0.000 2.533 42 S HA 0.325 4.795 4.470 -0.000 0.000 0.282 42 S C 0.061 174.612 174.600 -0.081 0.000 1.304 42 S CA -0.299 57.861 58.200 -0.066 0.000 1.063 42 S CB 0.836 64.001 63.200 -0.059 0.000 0.881 42 S HN 0.186 nan 8.310 nan 0.000 0.493 43 V N 4.433 124.296 119.914 -0.084 0.000 2.531 43 V HA 0.780 4.900 4.120 -0.000 0.000 0.301 43 V C 0.564 176.601 176.094 -0.095 0.000 1.034 43 V CA -0.325 61.908 62.300 -0.112 0.000 0.865 43 V CB 1.764 33.516 31.823 -0.118 0.000 0.995 43 V HN 1.012 nan 8.190 nan 0.000 0.424 44 G N 4.594 113.326 108.800 -0.113 0.000 2.638 44 G HA2 0.823 4.783 3.960 -0.000 0.000 0.302 44 G HA3 0.823 4.783 3.960 -0.000 0.000 0.302 44 G C -1.222 173.627 174.900 -0.086 0.000 1.365 44 G CA -0.744 44.311 45.100 -0.075 0.000 0.987 44 G HN 0.582 nan 8.290 nan 0.000 0.495 45 R N 0.222 120.699 120.500 -0.039 0.000 2.739 45 R HA 0.711 5.051 4.340 -0.000 0.000 0.271 45 R C -1.697 174.598 176.300 -0.008 0.000 1.010 45 R CA -0.866 55.223 56.100 -0.019 0.000 0.897 45 R CB 2.673 32.962 30.300 -0.018 0.000 1.236 45 R HN 0.377 nan 8.270 nan 0.000 0.466 46 V N 2.673 122.570 119.914 -0.027 0.000 2.841 46 V HA 0.602 4.722 4.120 -0.000 0.000 0.310 46 V C -0.822 175.168 176.094 -0.173 0.000 1.090 46 V CA -0.775 61.429 62.300 -0.162 0.000 0.930 46 V CB 2.333 34.024 31.823 -0.219 0.000 1.014 46 V HN 0.511 nan 8.190 nan 0.000 0.425 47 L N 2.754 123.850 121.223 -0.213 0.000 2.393 47 L HA 0.537 4.877 4.340 -0.000 0.000 0.260 47 L C -1.335 175.512 176.870 -0.039 0.000 1.002 47 L CA -0.872 53.874 54.840 -0.156 0.000 0.818 47 L CB 2.333 44.287 42.059 -0.174 0.000 1.369 47 L HN 0.631 nan 8.230 nan 0.000 0.412 48 Y N 1.180 121.466 120.300 -0.023 0.000 2.402 48 Y HA 0.267 4.817 4.550 -0.000 0.000 0.333 48 Y C 1.070 176.888 175.900 -0.137 0.000 1.076 48 Y CA 0.162 58.212 58.100 -0.083 0.000 1.299 48 Y CB 1.636 39.996 38.460 -0.166 0.000 1.197 48 Y HN 0.730 nan 8.280 nan 0.000 0.517 49 A N 6.685 129.197 122.820 -0.515 0.000 1.892 49 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 49 A C 1.297 178.655 177.584 -0.377 0.000 1.188 49 A CA 1.571 53.360 52.037 -0.412 0.000 0.631 49 A CB -0.554 18.222 19.000 -0.373 0.000 0.822 49 A HN 0.799 nan 8.150 nan 0.000 0.447 50 M N 1.688 120.943 119.600 -0.574 0.000 2.146 50 M HA 0.299 4.779 4.480 -0.000 0.000 0.357 50 M C -2.485 173.771 176.300 -0.074 0.000 1.261 50 M CA -2.433 52.696 55.300 -0.284 0.000 1.106 50 M CB 1.260 33.699 32.600 -0.268 0.000 1.612 50 M HN 0.035 nan 8.290 nan 0.000 0.470 51 P HA 0.094 nan 4.420 nan 0.000 0.269 51 P C -1.225 176.134 177.300 0.098 0.000 1.215 51 P CA -0.280 62.838 63.100 0.030 0.000 0.780 51 P CB 0.689 32.379 31.700 -0.017 0.000 0.898 52 V N 3.527 123.537 119.914 0.160 0.000 2.417 52 V HA 0.318 4.438 4.120 -0.000 0.000 0.291 52 V C 0.994 177.185 176.094 0.162 0.000 1.024 52 V CA -0.736 61.688 62.300 0.206 0.000 0.861 52 V CB 1.386 33.403 31.823 0.324 0.000 0.985 52 V HN 0.511 nan 8.190 nan 0.000 0.436 53 R N 4.690 125.257 120.500 0.112 0.000 2.612 53 R HA 0.234 4.574 4.340 -0.000 0.000 0.273 53 R C 1.121 177.492 176.300 0.119 0.000 1.376 53 R CA -0.172 55.957 56.100 0.048 0.000 1.171 53 R CB 0.047 30.353 30.300 0.010 0.000 1.151 53 R HN 0.895 nan 8.270 nan 0.000 0.560 54 I N 1.822 122.495 120.570 0.171 0.000 3.111 54 I HA 0.153 4.323 4.170 -0.000 0.000 0.272 54 I C 0.080 176.436 176.117 0.400 0.000 1.268 54 I CA -0.086 61.402 61.300 0.312 0.000 1.467 54 I CB -0.205 38.021 38.000 0.377 0.000 1.087 54 I HN 0.360 nan 8.210 nan 0.000 0.467 55 W N 0.040 121.402 121.300 0.103 0.000 3.153 55 W HA 0.595 5.255 4.660 -0.000 0.000 0.316 55 W C -1.774 174.785 176.519 0.067 0.000 1.255 55 W CA -1.219 56.179 57.345 0.088 0.000 1.192 55 W CB 0.612 30.122 29.460 0.083 0.000 1.400 55 W HN -0.234 nan 8.180 nan 0.000 0.568 56 S N 0.880 116.746 115.700 0.277 0.000 2.454 56 S HA 0.383 4.853 4.470 -0.000 0.000 0.306 56 S C 0.893 175.628 174.600 0.226 0.000 1.100 56 S CA 0.199 58.452 58.200 0.088 0.000 1.087 56 S CB 1.430 64.689 63.200 0.097 0.000 1.019 56 S HN 0.597 nan 8.310 nan 0.000 0.480 57 S N 3.880 119.593 115.700 0.022 0.000 2.527 57 S HA 0.159 4.629 4.470 -0.000 0.000 0.222 57 S C 1.525 176.199 174.600 0.123 0.000 0.985 57 S CA 0.333 58.632 58.200 0.165 0.000 0.921 57 S CB -0.088 63.127 63.200 0.025 0.000 0.772 57 S HN 0.782 nan 8.310 nan 0.000 0.529 58 A N 2.193 125.058 122.820 0.075 0.000 1.901 58 A HA 0.145 4.465 4.320 -0.000 0.000 0.210 58 A C 2.411 180.040 177.584 0.075 0.000 1.208 58 A CA 1.356 53.429 52.037 0.060 0.000 0.644 58 A CB -0.975 18.044 19.000 0.031 0.000 0.863 58 A HN 0.659 nan 8.150 nan 0.000 0.454 59 T N -5.386 109.223 114.554 0.092 0.000 3.023 59 T HA 0.405 4.755 4.350 -0.000 0.000 0.249 59 T C 1.488 176.259 174.700 0.117 0.000 1.050 59 T CA 1.263 63.417 62.100 0.090 0.000 1.088 59 T CB 0.234 69.150 68.868 0.080 0.000 0.946 59 T HN 1.716 nan 8.240 nan 0.000 0.480 60 G N 1.670 110.577 108.800 0.179 0.000 2.157 60 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.248 60 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.248 60 G C -0.149 174.861 174.900 0.182 0.000 0.979 60 G CA -0.007 45.213 45.100 0.199 0.000 0.650 60 G HN 0.714 nan 8.290 nan 0.000 0.529 61 N N -0.408 118.402 118.700 0.183 0.000 2.525 61 N HA 0.464 5.204 4.740 -0.000 0.000 0.271 61 N C -0.043 175.609 175.510 0.236 0.000 1.194 61 N CA -0.159 52.990 53.050 0.164 0.000 0.964 61 N CB 1.567 40.132 38.487 0.130 0.000 1.126 61 N HN 0.099 nan 8.380 nan 0.000 0.452 62 V N 0.903 120.942 119.914 0.209 0.000 2.667 62 V HA 0.606 4.726 4.120 -0.000 0.000 0.308 62 V C 0.110 176.360 176.094 0.261 0.000 1.048 62 V CA -0.944 61.521 62.300 0.275 0.000 0.928 62 V CB 1.524 33.491 31.823 0.240 0.000 1.004 62 V HN 0.751 nan 8.190 nan 0.000 0.444 63 A N 2.739 125.748 122.820 0.316 0.000 2.304 63 A HA 0.738 5.058 4.320 -0.000 0.000 0.301 63 A C 0.275 178.078 177.584 0.365 0.000 1.132 63 A CA -0.245 51.966 52.037 0.290 0.000 0.819 63 A CB 0.663 19.837 19.000 0.290 0.000 1.094 63 A HN 0.760 nan 8.150 nan 0.000 0.492 64 S N 0.045 115.893 115.700 0.246 0.000 2.654 64 S HA 0.820 5.290 4.470 -0.000 0.000 0.283 64 S C -0.680 174.057 174.600 0.228 0.000 1.180 64 S CA -0.175 58.140 58.200 0.191 0.000 1.021 64 S CB 0.720 63.937 63.200 0.029 0.000 1.018 64 S HN 0.974 nan 8.310 nan 0.000 0.532 65 F N 0.153 120.159 119.950 0.094 0.000 2.693 65 F HA 0.785 5.312 4.527 -0.000 0.000 0.309 65 F C -1.955 173.776 175.800 -0.115 0.000 1.129 65 F CA -1.520 56.410 58.000 -0.117 0.000 0.948 65 F CB 0.912 39.781 39.000 -0.218 0.000 1.315 65 F HN 0.372 nan 8.300 nan 0.000 0.447 66 L N 2.436 123.691 121.223 0.054 0.000 2.446 66 L HA 0.758 5.098 4.340 -0.000 0.000 0.268 66 L C -1.185 175.654 176.870 -0.052 0.000 0.975 66 L CA 0.069 54.920 54.840 0.018 0.000 0.848 66 L CB 1.475 43.490 42.059 -0.073 0.000 1.225 66 L HN 1.060 nan 8.230 nan 0.000 0.410 67 T N 2.902 117.548 114.554 0.154 0.000 2.893 67 T HA 0.880 5.230 4.350 -0.000 0.000 0.293 67 T C -0.949 173.869 174.700 0.197 0.000 1.027 67 T CA 0.107 62.322 62.100 0.191 0.000 0.988 67 T CB 1.127 70.302 68.868 0.511 0.000 1.043 67 T HN 0.878 nan 8.240 nan 0.000 0.461 68 S N 3.149 118.976 115.700 0.213 0.000 2.569 68 S HA 0.951 5.421 4.470 -0.000 0.000 0.280 68 S C -1.191 173.592 174.600 0.305 0.000 1.111 68 S CA -0.864 57.363 58.200 0.044 0.000 0.887 68 S CB 1.509 64.695 63.200 -0.024 0.000 1.095 68 S HN 0.941 nan 8.310 nan 0.000 0.476 69 F N -1.510 118.583 119.950 0.237 0.000 2.678 69 F HA 0.835 5.362 4.527 -0.000 0.000 0.308 69 F C -0.817 175.043 175.800 0.099 0.000 1.118 69 F CA -0.941 57.219 58.000 0.267 0.000 0.959 69 F CB 1.049 40.247 39.000 0.330 0.000 1.305 69 F HN 0.784 nan 8.300 nan 0.000 0.443 70 S N 1.764 117.651 115.700 0.312 0.000 2.513 70 S HA 0.917 5.387 4.470 -0.000 0.000 0.299 70 S C -1.140 173.537 174.600 0.128 0.000 1.087 70 S CA -0.529 57.719 58.200 0.079 0.000 1.012 70 S CB 1.816 65.028 63.200 0.019 0.000 1.044 70 S HN 1.230 nan 8.310 nan 0.000 0.485 71 F N -0.730 119.226 119.950 0.010 0.000 2.675 71 F HA 0.872 5.399 4.527 -0.000 0.000 0.324 71 F C -0.729 175.061 175.800 -0.017 0.000 1.106 71 F CA -1.117 56.845 58.000 -0.063 0.000 0.970 71 F CB 1.265 40.147 39.000 -0.196 0.000 1.385 71 F HN 0.744 nan 8.300 nan 0.000 0.489 72 E N 1.555 121.957 120.200 0.337 0.000 2.308 72 E HA 0.530 4.880 4.350 -0.000 0.000 0.275 72 E C -1.959 174.783 176.600 0.238 0.000 0.890 72 E CA -0.919 55.614 56.400 0.222 0.000 0.754 72 E CB 2.216 31.972 29.700 0.094 0.000 1.207 72 E HN 0.836 nan 8.360 nan 0.000 0.426 73 M N 3.657 123.384 119.600 0.210 0.000 2.259 73 M HA 0.394 4.874 4.480 -0.000 0.000 0.304 73 M C -0.911 175.414 176.300 0.041 0.000 1.019 73 M CA -0.616 54.746 55.300 0.103 0.000 0.922 73 M CB 2.130 34.833 32.600 0.170 0.000 1.600 73 M HN 0.271 nan 8.290 nan 0.000 0.433 74 K N 1.969 122.359 120.400 -0.016 0.000 2.422 74 K HA 0.404 4.724 4.320 -0.000 0.000 0.251 74 K C -1.254 175.333 176.600 -0.021 0.000 0.933 74 K CA -0.712 55.570 56.287 -0.009 0.000 0.798 74 K CB 1.803 34.302 32.500 -0.001 0.000 1.238 74 K HN 0.522 nan 8.250 nan 0.000 0.428 75 D N 2.816 123.217 120.400 0.002 0.000 2.398 75 D HA 0.358 4.998 4.640 -0.000 0.000 0.247 75 D C 0.332 176.650 176.300 0.031 0.000 1.227 75 D CA 0.031 54.042 54.000 0.018 0.000 0.980 75 D CB 0.678 41.495 40.800 0.028 0.000 1.106 75 D HN 0.596 nan 8.370 nan 0.000 0.493 76 I N -4.325 116.284 120.570 0.064 0.000 2.908 76 I HA 0.392 4.562 4.170 -0.000 0.000 0.300 76 I C -1.172 175.006 176.117 0.102 0.000 1.385 76 I CA -1.164 60.190 61.300 0.089 0.000 1.004 76 I CB 2.116 40.194 38.000 0.130 0.000 1.309 76 I HN -0.064 nan 8.210 nan 0.000 0.449 77 K N 2.729 123.159 120.400 0.049 0.000 2.144 77 K HA 0.357 4.677 4.320 -0.000 0.000 0.270 77 K C -0.815 175.689 176.600 -0.160 0.000 1.005 77 K CA -0.524 55.742 56.287 -0.036 0.000 0.932 77 K CB 0.918 33.392 32.500 -0.044 0.000 1.021 77 K HN 0.558 nan 8.250 nan 0.000 0.462 78 D N 2.338 122.451 120.400 -0.478 0.000 2.891 78 D HA 0.102 4.742 4.640 -0.000 0.000 0.312 78 D C -0.525 175.576 176.300 -0.332 0.000 1.354 78 D CA 0.006 53.827 54.000 -0.298 0.000 0.838 78 D CB 0.285 40.937 40.800 -0.247 0.000 1.117 78 D HN 0.356 nan 8.370 nan 0.000 0.473 79 Y N 0.689 120.997 120.300 0.014 0.000 2.453 79 Y HA 0.294 4.844 4.550 -0.000 0.000 0.344 79 Y C 0.799 176.718 175.900 0.033 0.000 1.323 79 Y CA -0.602 57.509 58.100 0.019 0.000 1.526 79 Y CB 0.507 38.974 38.460 0.012 0.000 1.603 79 Y HN -0.218 nan 8.280 nan 0.000 0.563 80 D N 0.479 121.027 120.400 0.245 0.000 2.192 80 D HA 0.319 4.959 4.640 -0.000 0.000 0.246 80 D C -2.818 173.580 176.300 0.163 0.000 1.042 80 D CA -1.821 52.289 54.000 0.183 0.000 0.847 80 D CB 1.178 42.104 40.800 0.210 0.000 1.186 80 D HN 0.065 nan 8.370 nan 0.000 0.461 81 P HA 0.300 nan 4.420 nan 0.000 0.264 81 P C -1.218 176.173 177.300 0.152 0.000 1.236 81 P CA 0.242 63.407 63.100 0.108 0.000 0.811 81 P CB 0.471 32.226 31.700 0.091 0.000 0.840 82 A N 3.215 126.109 122.820 0.123 0.000 2.601 82 A HA 0.390 4.710 4.320 -0.000 0.000 0.291 82 A C 0.057 177.772 177.584 0.218 0.000 1.075 82 A CA -0.456 51.681 52.037 0.166 0.000 0.671 82 A CB 0.938 19.996 19.000 0.097 0.000 1.277 82 A HN 0.320 nan 8.150 nan 0.000 0.417 83 D N -0.420 120.121 120.400 0.236 0.000 2.380 83 D HA 0.398 5.038 4.640 -0.000 0.000 0.212 83 D C 0.779 177.193 176.300 0.190 0.000 1.021 83 D CA 1.707 55.800 54.000 0.154 0.000 0.884 83 D CB 1.232 42.054 40.800 0.036 0.000 1.001 83 D HN 1.218 nan 8.370 nan 0.000 0.506 84 G N 0.290 109.209 108.800 0.198 0.000 2.356 84 G HA2 0.223 4.183 3.960 -0.000 0.000 0.300 84 G HA3 0.223 4.183 3.960 -0.000 0.000 0.300 84 G C -1.692 173.159 174.900 -0.081 0.000 1.331 84 G CA -0.874 44.309 45.100 0.139 0.000 0.905 84 G HN 0.007 nan 8.290 nan 0.000 0.587 85 I N 0.200 120.746 120.570 -0.039 0.000 2.693 85 I HA 0.765 4.935 4.170 -0.000 0.000 0.303 85 I C -0.389 175.759 176.117 0.051 0.000 1.025 85 I CA -1.102 60.114 61.300 -0.141 0.000 1.086 85 I CB 2.281 40.044 38.000 -0.396 0.000 1.268 85 I HN 0.587 nan 8.210 nan 0.000 0.440 86 I N 4.351 124.964 120.570 0.070 0.000 2.586 86 I HA 0.302 4.472 4.170 -0.000 0.000 0.288 86 I C -1.632 174.667 176.117 0.303 0.000 1.147 86 I CA -0.554 60.847 61.300 0.167 0.000 1.047 86 I CB 1.718 39.686 38.000 -0.052 0.000 1.244 86 I HN 0.441 nan 8.210 nan 0.000 0.429 87 F N 10.155 130.253 119.950 0.248 0.000 2.444 87 F HA 0.532 5.059 4.527 -0.000 0.000 0.360 87 F C -0.984 174.896 175.800 0.133 0.000 1.106 87 F CA -0.475 57.533 58.000 0.014 0.000 1.170 87 F CB 0.423 39.482 39.000 0.099 0.000 1.113 87 F HN 0.311 nan 8.300 nan 0.000 0.521 88 F N 5.743 125.254 119.950 -0.731 0.000 2.631 88 F HA 0.846 5.373 4.527 -0.000 0.000 0.328 88 F C -1.688 173.679 175.800 -0.721 0.000 1.067 88 F CA -2.356 55.323 58.000 -0.536 0.000 0.969 88 F CB 0.914 39.738 39.000 -0.293 0.000 1.332 88 F HN 0.191 nan 8.300 nan 0.000 0.490 89 I N 1.687 121.930 120.570 -0.545 0.000 2.498 89 I HA 0.829 4.999 4.170 -0.000 0.000 0.290 89 I C -0.488 175.385 176.117 -0.406 0.000 1.032 89 I CA -0.957 59.848 61.300 -0.825 0.000 1.073 89 I CB 1.603 39.113 38.000 -0.817 0.000 1.251 89 I HN 1.061 nan 8.210 nan 0.000 0.426 90 A N 6.294 128.837 122.820 -0.462 0.000 2.557 90 A HA 0.852 5.172 4.320 -0.000 0.000 0.292 90 A C -3.014 174.404 177.584 -0.277 0.000 1.139 90 A CA -1.512 50.377 52.037 -0.248 0.000 0.665 90 A CB 1.344 20.360 19.000 0.027 0.000 1.285 90 A HN 0.385 nan 8.150 nan 0.000 0.433 91 P HA 0.071 nan 4.420 nan 0.000 0.268 91 P C 0.504 177.731 177.300 -0.121 0.000 1.208 91 P CA 0.423 63.419 63.100 -0.173 0.000 0.777 91 P CB 0.390 32.020 31.700 -0.118 0.000 0.875 92 E N 1.938 122.081 120.200 -0.095 0.000 2.265 92 E HA -0.221 4.129 4.350 -0.000 0.000 0.196 92 E C 0.585 177.148 176.600 -0.061 0.000 0.996 92 E CA 1.171 57.522 56.400 -0.082 0.000 0.832 92 E CB -0.533 29.127 29.700 -0.066 0.000 0.756 92 E HN 0.491 nan 8.360 nan 0.000 0.491 93 D N 1.345 121.720 120.400 -0.042 0.000 2.328 93 D HA -0.050 4.590 4.640 -0.000 0.000 0.221 93 D C 0.451 176.743 176.300 -0.014 0.000 1.072 93 D CA 0.001 53.986 54.000 -0.024 0.000 0.850 93 D CB -0.192 40.602 40.800 -0.009 0.000 0.922 93 D HN -0.028 nan 8.370 nan 0.000 0.516 94 T N 0.512 115.056 114.554 -0.017 0.000 2.946 94 T HA 0.016 4.366 4.350 -0.000 0.000 0.312 94 T C -0.180 174.525 174.700 0.008 0.000 1.066 94 T CA 0.427 62.535 62.100 0.012 0.000 1.138 94 T CB 0.613 69.510 68.868 0.047 0.000 1.014 94 T HN 0.077 nan 8.240 nan 0.000 0.544 95 Q N 2.629 122.433 119.800 0.005 0.000 2.511 95 Q HA 0.424 4.764 4.340 -0.000 0.000 0.289 95 Q C -0.238 175.740 176.000 -0.037 0.000 1.021 95 Q CA -0.771 55.025 55.803 -0.012 0.000 0.785 95 Q CB 1.853 30.583 28.738 -0.012 0.000 1.472 95 Q HN 0.743 nan 8.270 nan 0.000 0.411 96 I N 2.577 123.114 120.570 -0.054 0.000 2.710 96 I HA 0.015 4.185 4.170 -0.000 0.000 0.286 96 I C -1.804 174.269 176.117 -0.074 0.000 1.181 96 I CA -1.211 60.035 61.300 -0.091 0.000 1.430 96 I CB 0.032 37.981 38.000 -0.085 0.000 1.367 96 I HN 0.203 nan 8.210 nan 0.000 0.577 97 P HA -0.031 nan 4.420 nan 0.000 0.261 97 P C -0.573 176.699 177.300 -0.046 0.000 1.173 97 P CA -0.061 63.001 63.100 -0.064 0.000 0.760 97 P CB 0.422 32.073 31.700 -0.082 0.000 0.783 98 A N 3.980 126.783 122.820 -0.028 0.000 2.548 98 A HA 0.411 4.731 4.320 -0.000 0.000 0.247 98 A C 1.297 178.868 177.584 -0.022 0.000 1.067 98 A CA 0.475 52.499 52.037 -0.022 0.000 0.757 98 A CB -1.077 17.915 19.000 -0.013 0.000 0.996 98 A HN 0.911 nan 8.150 nan 0.000 0.504 99 G N 2.203 110.989 108.800 -0.023 0.000 2.363 99 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.286 99 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.286 99 G C 0.258 175.142 174.900 -0.026 0.000 0.975 99 G CA 0.536 45.623 45.100 -0.021 0.000 1.309 99 G HN 1.637 nan 8.290 nan 0.000 0.491 100 S N -0.121 115.556 115.700 -0.038 0.000 2.499 100 S HA 0.476 4.946 4.470 -0.000 0.000 0.275 100 S C 1.726 176.301 174.600 -0.042 0.000 1.257 100 S CA -0.255 57.916 58.200 -0.048 0.000 1.050 100 S CB 0.226 63.382 63.200 -0.074 0.000 0.937 100 S HN 1.151 nan 8.310 nan 0.000 0.490 101 I N 3.403 123.955 120.570 -0.031 0.000 3.735 101 I HA 0.350 4.520 4.170 -0.000 0.000 0.310 101 I C 1.265 177.360 176.117 -0.037 0.000 1.270 101 I CA 0.062 61.346 61.300 -0.025 0.000 1.207 101 I CB -1.181 36.816 38.000 -0.005 0.000 1.013 101 I HN 0.812 nan 8.210 nan 0.000 0.452 102 G N 2.193 110.959 108.800 -0.057 0.000 2.690 102 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.334 102 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.334 102 G C 0.965 175.831 174.900 -0.057 0.000 1.250 102 G CA 1.078 46.132 45.100 -0.078 0.000 0.994 102 G HN 1.384 nan 8.290 nan 0.000 0.549 103 G N -0.768 107.996 108.800 -0.061 0.000 2.652 103 G HA2 0.104 4.064 3.960 -0.000 0.000 0.318 103 G HA3 0.104 4.064 3.960 -0.000 0.000 0.318 103 G C 1.772 176.662 174.900 -0.017 0.000 1.295 103 G CA 2.309 47.375 45.100 -0.057 0.000 0.999 103 G HN 2.400 nan 8.290 nan 0.000 0.548 104 G N -0.239 108.602 108.800 0.068 0.000 2.990 104 G HA2 0.300 4.260 3.960 -0.000 0.000 0.206 104 G HA3 0.300 4.260 3.960 -0.000 0.000 0.206 104 G C 1.460 176.445 174.900 0.142 0.000 1.169 104 G CA 1.972 47.197 45.100 0.209 0.000 0.819 104 G HN 1.758 nan 8.290 nan 0.000 0.517 105 T N -1.896 112.659 114.554 0.002 0.000 3.086 105 T HA 0.222 4.572 4.350 -0.000 0.000 0.250 105 T C 1.518 176.077 174.700 -0.234 0.000 1.074 105 T CA -0.124 61.874 62.100 -0.170 0.000 0.988 105 T CB -0.242 68.554 68.868 -0.119 0.000 0.988 105 T HN 0.355 nan 8.240 nan 0.000 0.530 106 L N 0.571 121.681 121.223 -0.188 0.000 4.111 106 L HA -0.266 4.074 4.340 -0.000 0.000 0.428 106 L C 1.488 178.154 176.870 -0.340 0.000 1.149 106 L CA 0.547 55.236 54.840 -0.251 0.000 0.981 106 L CB -2.508 39.395 42.059 -0.260 0.000 1.914 106 L HN 0.689 nan 8.230 nan 0.000 1.016 107 G N -0.722 107.901 108.800 -0.294 0.000 2.179 107 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.257 107 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.257 107 G C 0.548 175.186 174.900 -0.437 0.000 1.010 107 G CA 0.843 45.757 45.100 -0.309 0.000 0.736 107 G HN 1.051 nan 8.290 nan 0.000 0.513 108 V N -3.092 116.490 119.914 -0.553 0.000 3.451 108 V HA 0.640 4.760 4.120 -0.000 0.000 0.288 108 V C 0.918 176.686 176.094 -0.544 0.000 1.502 108 V CA 1.159 62.990 62.300 -0.782 0.000 1.026 108 V CB 0.191 31.141 31.823 -1.455 0.000 0.840 108 V HN 1.338 nan 8.190 nan 0.000 0.437 109 S N 1.043 116.547 115.700 -0.326 0.000 2.810 109 S HA 0.714 5.184 4.470 -0.000 0.000 0.315 109 S C -0.789 173.761 174.600 -0.083 0.000 1.138 109 S CA -0.056 58.074 58.200 -0.118 0.000 0.889 109 S CB 2.096 65.248 63.200 -0.080 0.000 1.236 109 S HN 0.524 nan 8.310 nan 0.000 0.548 110 D N -0.454 119.931 120.400 -0.024 0.000 2.529 110 D HA 0.349 4.989 4.640 -0.000 0.000 0.273 110 D C 1.024 177.345 176.300 0.035 0.000 1.197 110 D CA -0.500 53.500 54.000 -0.001 0.000 1.070 110 D CB -0.590 40.220 40.800 0.016 0.000 1.134 110 D HN 0.423 nan 8.370 nan 0.000 0.590 111 T N -0.485 114.105 114.554 0.060 0.000 2.778 111 T HA -0.123 4.227 4.350 -0.000 0.000 0.269 111 T C 1.378 176.198 174.700 0.199 0.000 1.050 111 T CA 1.115 63.284 62.100 0.116 0.000 1.137 111 T CB -0.101 68.809 68.868 0.069 0.000 0.860 111 T HN 0.325 nan 8.240 nan 0.000 0.468 112 K N 0.507 120.993 120.400 0.142 0.000 2.432 112 K HA 0.156 4.476 4.320 -0.000 0.000 0.196 112 K C 1.485 178.215 176.600 0.216 0.000 1.038 112 K CA 0.570 56.959 56.287 0.170 0.000 0.986 112 K CB -0.346 32.209 32.500 0.091 0.000 0.782 112 K HN 0.502 nan 8.250 nan 0.000 0.485 113 G N 0.962 109.819 108.800 0.095 0.000 2.255 113 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.239 113 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.239 113 G C -0.184 174.688 174.900 -0.047 0.000 1.083 113 G CA 0.140 45.147 45.100 -0.155 0.000 0.826 113 G HN 0.514 nan 8.290 nan 0.000 0.493 114 A N -0.895 121.937 122.820 0.019 0.000 2.422 114 A HA 1.089 5.409 4.320 -0.000 0.000 0.302 114 A C 0.358 178.009 177.584 0.110 0.000 1.041 114 A CA 0.299 52.368 52.037 0.055 0.000 0.708 114 A CB 1.889 20.903 19.000 0.024 0.000 1.257 114 A HN 2.027 nan 8.150 nan 0.000 0.414 115 G N -0.271 108.652 108.800 0.204 0.000 2.645 115 G HA2 0.520 4.480 3.960 -0.000 0.000 0.292 115 G HA3 0.520 4.480 3.960 -0.000 0.000 0.292 115 G C -1.520 173.547 174.900 0.278 0.000 1.415 115 G CA -0.563 44.708 45.100 0.284 0.000 0.785 115 G HN 0.910 nan 8.290 nan 0.000 0.483 116 H N -0.133 119.052 119.070 0.191 0.000 2.787 116 H HA 0.573 5.129 4.556 -0.000 0.000 0.275 116 H C -0.861 174.592 175.328 0.207 0.000 1.183 116 H CA -0.687 55.411 56.048 0.083 0.000 1.290 116 H CB 0.062 29.859 29.762 0.057 0.000 1.438 116 H HN 0.505 nan 8.280 nan 0.000 0.487 117 F N 1.842 121.834 119.950 0.070 0.000 2.793 117 F HA 0.417 4.944 4.527 -0.000 0.000 0.316 117 F C -2.606 173.189 175.800 -0.009 0.000 1.147 117 F CA -1.109 56.882 58.000 -0.015 0.000 0.930 117 F CB 0.423 39.448 39.000 0.042 0.000 1.277 117 F HN 0.009 nan 8.300 nan 0.000 0.443 118 V N 1.677 121.584 119.914 -0.012 0.000 2.588 118 V HA 0.982 5.102 4.120 -0.000 0.000 0.304 118 V C -0.015 176.173 176.094 0.157 0.000 1.042 118 V CA 0.072 62.339 62.300 -0.055 0.000 0.877 118 V CB 1.182 32.962 31.823 -0.072 0.000 0.996 118 V HN 1.431 nan 8.190 nan 0.000 0.425 119 G N 2.507 111.441 108.800 0.223 0.000 2.600 119 G HA2 0.618 4.578 3.960 -0.000 0.000 0.293 119 G HA3 0.618 4.578 3.960 -0.000 0.000 0.293 119 G C -1.978 173.059 174.900 0.229 0.000 1.408 119 G CA -0.517 44.732 45.100 0.248 0.000 0.782 119 G HN 0.511 nan 8.290 nan 0.000 0.482 120 V N 1.279 121.356 119.914 0.271 0.000 2.378 120 V HA 0.431 4.551 4.120 -0.000 0.000 0.288 120 V C 0.014 176.093 176.094 -0.025 0.000 1.016 120 V CA -0.668 61.715 62.300 0.137 0.000 0.840 120 V CB 0.826 32.806 31.823 0.262 0.000 0.994 120 V HN 0.927 nan 8.190 nan 0.000 0.431 121 E N 3.973 124.065 120.200 -0.179 0.000 2.248 121 E HA 0.628 4.978 4.350 -0.000 0.000 0.272 121 E C -1.433 174.821 176.600 -0.577 0.000 1.008 121 E CA -0.659 55.610 56.400 -0.218 0.000 0.856 121 E CB 1.433 31.072 29.700 -0.103 0.000 1.120 121 E HN 0.424 nan 8.360 nan 0.000 0.397 122 F N 1.292 121.165 119.950 -0.129 0.000 2.564 122 F HA 0.231 4.758 4.527 -0.000 0.000 0.361 122 F C -0.300 175.476 175.800 -0.042 0.000 1.161 122 F CA -0.893 57.003 58.000 -0.173 0.000 1.198 122 F CB 1.026 39.855 39.000 -0.286 0.000 1.424 122 F HN 0.405 nan 8.300 nan 0.000 0.517 123 D N 1.239 121.605 120.400 -0.056 0.000 2.348 123 D HA 0.116 4.756 4.640 -0.000 0.000 0.253 123 D C 1.161 177.554 176.300 0.155 0.000 1.161 123 D CA 0.414 54.368 54.000 -0.077 0.000 0.876 123 D CB 1.553 41.976 40.800 -0.629 0.000 1.160 123 D HN 0.547 nan 8.370 nan 0.000 0.459 124 T N 0.353 115.048 114.554 0.235 0.000 3.010 124 T HA 0.089 4.439 4.350 -0.000 0.000 0.257 124 T C 0.181 175.044 174.700 0.272 0.000 1.020 124 T CA -0.220 62.037 62.100 0.260 0.000 0.938 124 T CB 0.080 69.097 68.868 0.249 0.000 1.049 124 T HN 0.331 nan 8.240 nan 0.000 0.522 125 Y N 1.065 121.462 120.300 0.162 0.000 2.477 125 Y HA 0.624 5.174 4.550 -0.000 0.000 0.347 125 Y C -0.550 175.470 175.900 0.199 0.000 0.981 125 Y CA -1.464 56.729 58.100 0.155 0.000 1.033 125 Y CB 2.485 41.022 38.460 0.127 0.000 1.245 125 Y HN -0.014 nan 8.280 nan 0.000 0.455 126 S N 4.774 120.257 115.700 -0.360 0.000 2.835 126 S HA 0.305 4.775 4.470 -0.000 0.000 0.286 126 S C -1.131 173.494 174.600 0.041 0.000 1.194 126 S CA -0.596 57.553 58.200 -0.086 0.000 1.031 126 S CB -1.313 61.794 63.200 -0.156 0.000 1.216 126 S HN 0.667 nan 8.310 nan 0.000 0.502 127 N N 2.106 121.019 118.700 0.356 0.000 2.442 127 N HA 0.102 4.842 4.740 -0.000 0.000 0.265 127 N C 1.191 176.774 175.510 0.121 0.000 1.138 127 N CA -0.031 53.204 53.050 0.309 0.000 0.956 127 N CB 1.343 40.015 38.487 0.308 0.000 1.067 127 N HN 0.578 nan 8.380 nan 0.000 0.474 128 S N 1.379 117.105 115.700 0.043 0.000 2.436 128 S HA -0.134 4.336 4.470 -0.000 0.000 0.228 128 S C 1.337 175.905 174.600 -0.054 0.000 1.014 128 S CA 0.278 58.478 58.200 0.001 0.000 0.950 128 S CB -0.158 63.040 63.200 -0.003 0.000 0.784 128 S HN 0.708 nan 8.310 nan 0.000 0.504 129 E N 0.582 120.666 120.200 -0.193 0.000 2.472 129 E HA -0.146 4.204 4.350 -0.000 0.000 0.200 129 E C 0.031 176.465 176.600 -0.278 0.000 1.046 129 E CA 0.788 56.999 56.400 -0.315 0.000 0.871 129 E CB -0.440 28.936 29.700 -0.539 0.000 0.806 129 E HN 0.733 nan 8.360 nan 0.000 0.533 130 Y N 0.862 121.203 120.300 0.067 0.000 2.682 130 Y HA 0.291 4.841 4.550 -0.000 0.000 0.251 130 Y C -0.136 175.800 175.900 0.060 0.000 1.172 130 Y CA -1.519 56.621 58.100 0.067 0.000 1.186 130 Y CB -0.212 38.301 38.460 0.087 0.000 1.216 130 Y HN -0.116 nan 8.280 nan 0.000 0.540 131 N N 2.259 121.045 118.700 0.144 0.000 2.667 131 N HA -0.205 4.535 4.740 -0.000 0.000 0.263 131 N C -1.105 174.451 175.510 0.077 0.000 1.038 131 N CA 0.988 54.089 53.050 0.085 0.000 0.749 131 N CB -0.483 38.047 38.487 0.071 0.000 0.892 131 N HN 0.403 nan 8.380 nan 0.000 0.546 132 D N 0.517 120.963 120.400 0.075 0.000 2.225 132 D HA 0.375 5.015 4.640 -0.000 0.000 0.249 132 D C -1.904 174.328 176.300 -0.113 0.000 1.052 132 D CA -1.177 52.831 54.000 0.013 0.000 0.909 132 D CB 1.059 41.947 40.800 0.147 0.000 1.186 132 D HN 0.073 nan 8.370 nan 0.000 0.431 133 P HA 0.088 nan 4.420 nan 0.000 0.269 133 P C -1.768 175.451 177.300 -0.134 0.000 1.215 133 P CA -0.884 62.070 63.100 -0.244 0.000 0.780 133 P CB 0.243 31.711 31.700 -0.387 0.000 0.898 134 P HA -0.106 nan 4.420 nan 0.000 0.225 134 P C 0.354 177.646 177.300 -0.014 0.000 1.148 134 P CA 1.415 64.491 63.100 -0.040 0.000 0.779 134 P CB -0.034 31.649 31.700 -0.028 0.000 0.780 135 T N -3.893 110.677 114.554 0.026 0.000 2.905 135 T HA 0.324 4.674 4.350 -0.000 0.000 0.283 135 T C -0.044 174.801 174.700 0.242 0.000 1.031 135 T CA -0.901 61.254 62.100 0.091 0.000 1.002 135 T CB 0.897 69.815 68.868 0.083 0.000 1.200 135 T HN -0.240 nan 8.240 nan 0.000 0.560 136 D N 1.861 122.403 120.400 0.238 0.000 2.419 136 D HA 0.220 4.860 4.640 -0.000 0.000 0.236 136 D C 0.216 176.832 176.300 0.527 0.000 1.165 136 D CA 0.874 55.081 54.000 0.345 0.000 0.882 136 D CB 0.215 41.141 40.800 0.209 0.000 1.201 136 D HN 0.841 nan 8.370 nan 0.000 0.443 137 H N -2.905 116.408 119.070 0.405 0.000 2.950 137 H HA 0.417 4.973 4.556 -0.000 0.000 0.307 137 H C -1.710 173.754 175.328 0.226 0.000 1.403 137 H CA -0.880 55.378 56.048 0.350 0.000 1.145 137 H CB 0.132 30.008 29.762 0.189 0.000 1.844 137 H HN 0.074 nan 8.280 nan 0.000 0.515 138 V N 0.603 120.574 119.914 0.095 0.000 2.495 138 V HA 0.697 4.817 4.120 -0.000 0.000 0.298 138 V C 0.502 176.550 176.094 -0.076 0.000 1.031 138 V CA 0.107 62.249 62.300 -0.264 0.000 0.871 138 V CB 1.375 32.952 31.823 -0.411 0.000 0.988 138 V HN 1.053 nan 8.190 nan 0.000 0.432 139 G N 4.156 112.875 108.800 -0.136 0.000 2.612 139 G HA2 0.705 4.665 3.960 -0.000 0.000 0.298 139 G HA3 0.705 4.665 3.960 -0.000 0.000 0.298 139 G C -1.317 173.567 174.900 -0.027 0.000 1.336 139 G CA -0.630 44.474 45.100 0.007 0.000 0.953 139 G HN 0.428 nan 8.290 nan 0.000 0.482 140 I N 2.022 122.606 120.570 0.024 0.000 2.312 140 I HA 0.321 4.491 4.170 -0.000 0.000 0.290 140 I C -0.974 175.170 176.117 0.045 0.000 1.008 140 I CA -0.718 60.608 61.300 0.044 0.000 1.226 140 I CB 1.239 39.271 38.000 0.052 0.000 1.371 140 I HN 0.292 nan 8.210 nan 0.000 0.468 141 D N 6.116 126.551 120.400 0.058 0.000 2.256 141 D HA 0.451 5.091 4.640 -0.000 0.000 0.246 141 D C -0.387 175.859 176.300 -0.090 0.000 1.042 141 D CA -0.303 53.712 54.000 0.025 0.000 0.841 141 D CB 3.183 44.061 40.800 0.131 0.000 1.223 141 D HN 0.083 nan 8.370 nan 0.000 0.470 142 V N 3.353 123.158 119.914 -0.182 0.000 2.327 142 V HA 0.219 4.339 4.120 -0.000 0.000 0.272 142 V C 0.205 176.057 176.094 -0.402 0.000 1.019 142 V CA -0.784 61.351 62.300 -0.274 0.000 0.814 142 V CB 0.415 32.159 31.823 -0.132 0.000 1.040 142 V HN 0.552 nan 8.190 nan 0.000 0.440 143 N N 1.427 119.632 118.700 -0.825 0.000 2.850 143 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 143 N C 0.011 175.275 175.510 -0.409 0.000 1.060 143 N CA 1.599 54.229 53.050 -0.700 0.000 0.825 143 N CB -0.760 37.555 38.487 -0.286 0.000 1.132 143 N HN 0.842 nan 8.380 nan 0.000 0.564 144 S N -1.239 114.252 115.700 -0.349 0.000 2.558 144 S HA 0.424 4.894 4.470 -0.000 0.000 0.277 144 S C 0.477 175.108 174.600 0.051 0.000 1.143 144 S CA -0.155 58.016 58.200 -0.048 0.000 0.865 144 S CB 1.283 64.450 63.200 -0.055 0.000 1.102 144 S HN 0.359 nan 8.310 nan 0.000 0.454 145 V N 0.198 120.112 119.914 0.000 0.000 3.646 145 V HA 0.404 4.524 4.120 -0.000 0.000 0.277 145 V C 0.488 176.572 176.094 -0.015 0.000 1.274 145 V CA 0.615 62.884 62.300 -0.051 0.000 1.164 145 V CB -0.408 31.239 31.823 -0.293 0.000 0.926 145 V HN 0.761 nan 8.190 nan 0.000 0.442 146 D N 2.118 122.528 120.400 0.016 0.000 2.524 146 D HA 0.214 4.854 4.640 -0.000 0.000 0.222 146 D C 0.070 176.404 176.300 0.056 0.000 1.142 146 D CA 0.124 54.171 54.000 0.079 0.000 0.973 146 D CB 0.709 41.561 40.800 0.086 0.000 1.025 146 D HN 0.455 nan 8.370 nan 0.000 0.519 147 S N 1.274 117.020 115.700 0.076 0.000 2.642 147 S HA -0.070 4.400 4.470 -0.000 0.000 0.308 147 S C 1.980 176.604 174.600 0.041 0.000 1.255 147 S CA -0.594 57.645 58.200 0.065 0.000 1.057 147 S CB 1.522 64.783 63.200 0.102 0.000 0.785 147 S HN 0.318 nan 8.310 nan 0.000 0.500 148 V N 3.016 122.945 119.914 0.025 0.000 2.343 148 V HA -0.076 4.044 4.120 -0.000 0.000 0.247 148 V C 1.162 177.270 176.094 0.024 0.000 1.051 148 V CA 1.697 64.006 62.300 0.016 0.000 1.036 148 V CB -0.402 31.426 31.823 0.009 0.000 0.654 148 V HN 0.780 nan 8.190 nan 0.000 0.451 149 K N -0.939 119.481 120.400 0.034 0.000 2.533 149 K HA 0.512 4.832 4.320 -0.000 0.000 0.272 149 K C -1.092 175.540 176.600 0.053 0.000 0.985 149 K CA -0.161 56.148 56.287 0.036 0.000 0.876 149 K CB 2.517 35.036 32.500 0.032 0.000 1.452 149 K HN 0.282 nan 8.250 nan 0.000 0.439 150 T N -2.191 112.397 114.554 0.056 0.000 2.787 150 T HA 0.607 4.957 4.350 -0.000 0.000 0.297 150 T C -1.417 173.333 174.700 0.084 0.000 1.221 150 T CA -0.812 61.343 62.100 0.090 0.000 1.006 150 T CB 1.568 70.497 68.868 0.103 0.000 1.328 150 T HN 0.366 nan 8.240 nan 0.000 0.509 151 V N 0.911 120.901 119.914 0.126 0.000 2.777 151 V HA 0.622 4.742 4.120 -0.000 0.000 0.306 151 V C -3.087 173.134 176.094 0.213 0.000 1.112 151 V CA -2.275 60.104 62.300 0.131 0.000 0.917 151 V CB 2.156 34.044 31.823 0.109 0.000 1.018 151 V HN 0.839 nan 8.190 nan 0.000 0.426 152 P HA 0.170 nan 4.420 nan 0.000 0.262 152 P C -1.389 176.112 177.300 0.335 0.000 1.199 152 P CA 0.635 63.871 63.100 0.227 0.000 0.763 152 P CB 0.144 31.927 31.700 0.139 0.000 0.790 153 W N 4.232 125.623 121.300 0.151 0.000 3.349 153 W HA 0.597 5.257 4.660 -0.000 0.000 0.325 153 W C -1.223 175.380 176.519 0.139 0.000 1.198 153 W CA -0.484 56.952 57.345 0.151 0.000 0.985 153 W CB 1.302 30.876 29.460 0.190 0.000 1.556 153 W HN 0.173 nan 8.180 nan 0.000 0.610 154 N N 1.025 119.282 118.700 -0.738 0.000 2.572 154 N HA 0.207 4.947 4.740 -0.000 0.000 0.287 154 N C -2.069 172.727 175.510 -1.190 0.000 1.136 154 N CA -0.271 52.387 53.050 -0.653 0.000 0.900 154 N CB 1.852 40.124 38.487 -0.358 0.000 1.484 154 N HN 0.265 nan 8.380 nan 0.000 0.526 155 S N 3.075 118.300 115.700 -0.792 0.000 2.411 155 S HA 0.320 4.790 4.470 -0.000 0.000 0.304 155 S C -0.486 173.952 174.600 -0.270 0.000 1.098 155 S CA -0.463 57.376 58.200 -0.602 0.000 1.068 155 S CB -0.247 62.896 63.200 -0.096 0.000 1.032 155 S HN 0.359 nan 8.310 nan 0.000 0.511 156 V N 5.625 125.392 119.914 -0.246 0.000 2.408 156 V HA 0.238 4.358 4.120 -0.000 0.000 0.267 156 V C 0.848 176.913 176.094 -0.047 0.000 1.047 156 V CA -0.468 61.758 62.300 -0.123 0.000 0.937 156 V CB 1.103 32.857 31.823 -0.114 0.000 0.999 156 V HN 0.883 nan 8.190 nan 0.000 0.472 157 S N 4.323 120.008 115.700 -0.026 0.000 2.546 157 S HA 0.360 4.830 4.470 -0.000 0.000 0.290 157 S C 1.409 176.010 174.600 0.001 0.000 1.290 157 S CA 0.819 59.018 58.200 -0.001 0.000 1.069 157 S CB 0.107 63.306 63.200 -0.001 0.000 0.846 157 S HN 1.730 nan 8.310 nan 0.000 0.495 158 G N 2.756 111.563 108.800 0.012 0.000 2.184 158 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.264 158 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.264 158 G C 0.195 175.100 174.900 0.007 0.000 0.975 158 G CA 0.203 45.309 45.100 0.011 0.000 0.642 158 G HN 1.398 nan 8.290 nan 0.000 0.536 159 A N -0.020 122.802 122.820 0.002 0.000 2.309 159 A HA 0.735 5.054 4.320 -0.000 0.000 0.298 159 A C 0.354 177.921 177.584 -0.028 0.000 1.165 159 A CA -0.077 51.952 52.037 -0.014 0.000 0.821 159 A CB 1.441 20.425 19.000 -0.027 0.000 1.102 159 A HN 1.048 nan 8.150 nan 0.000 0.500 160 V N 3.780 123.667 119.914 -0.045 0.000 2.432 160 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 160 V C 0.039 176.038 176.094 -0.158 0.000 1.046 160 V CA -0.078 62.170 62.300 -0.087 0.000 0.945 160 V CB 1.037 32.832 31.823 -0.046 0.000 0.992 160 V HN 0.603 nan 8.190 nan 0.000 0.471 161 V N 6.279 125.983 119.914 -0.351 0.000 2.483 161 V HA 0.444 4.564 4.120 -0.000 0.000 0.295 161 V C 0.121 175.956 176.094 -0.433 0.000 1.035 161 V CA -1.012 61.036 62.300 -0.420 0.000 0.896 161 V CB 1.772 33.165 31.823 -0.717 0.000 0.986 161 V HN 0.767 nan 8.190 nan 0.000 0.447 162 K N 3.152 123.409 120.400 -0.237 0.000 2.159 162 K HA 0.756 5.076 4.320 -0.000 0.000 0.266 162 K C -1.302 175.165 176.600 -0.221 0.000 0.975 162 K CA -0.594 55.576 56.287 -0.196 0.000 0.865 162 K CB 2.202 34.639 32.500 -0.104 0.000 1.087 162 K HN 0.437 nan 8.250 nan 0.000 0.446 163 V N 1.954 121.654 119.914 -0.357 0.000 2.656 163 V HA 0.361 4.481 4.120 -0.000 0.000 0.307 163 V C -0.473 175.331 176.094 -0.482 0.000 1.051 163 V CA -0.772 61.262 62.300 -0.443 0.000 0.893 163 V CB 2.116 33.508 31.823 -0.720 0.000 0.999 163 V HN 0.777 nan 8.190 nan 0.000 0.426 164 T N 3.656 118.067 114.554 -0.239 0.000 2.848 164 T HA 0.696 5.046 4.350 -0.000 0.000 0.285 164 T C -0.741 173.933 174.700 -0.044 0.000 0.995 164 T CA -0.432 61.585 62.100 -0.138 0.000 0.970 164 T CB 1.742 70.568 68.868 -0.071 0.000 0.976 164 T HN 0.397 nan 8.240 nan 0.000 0.441 165 V N 4.495 124.429 119.914 0.032 0.000 2.588 165 V HA 0.592 4.712 4.120 -0.000 0.000 0.304 165 V C -0.586 175.585 176.094 0.128 0.000 1.042 165 V CA -0.833 61.556 62.300 0.147 0.000 0.877 165 V CB 1.917 33.942 31.823 0.337 0.000 0.996 165 V HN 0.804 nan 8.190 nan 0.000 0.425 166 I N 4.068 124.659 120.570 0.036 0.000 2.465 166 I HA 0.444 4.614 4.170 -0.000 0.000 0.291 166 I C -1.556 174.436 176.117 -0.207 0.000 1.014 166 I CA -0.795 60.452 61.300 -0.088 0.000 1.093 166 I CB 2.160 40.109 38.000 -0.086 0.000 1.267 166 I HN 0.641 nan 8.210 nan 0.000 0.431 167 Y N 4.961 124.893 120.300 -0.613 0.000 2.338 167 Y HA 0.326 4.876 4.550 -0.000 0.000 0.328 167 Y C -0.660 175.029 175.900 -0.351 0.000 0.965 167 Y CA -0.931 56.792 58.100 -0.629 0.000 1.208 167 Y CB 1.212 38.903 38.460 -1.282 0.000 1.132 167 Y HN 0.505 nan 8.280 nan 0.000 0.469 168 D N 3.264 123.183 120.400 -0.803 0.000 2.396 168 D HA 0.152 4.792 4.640 -0.000 0.000 0.225 168 D C 1.011 176.916 176.300 -0.657 0.000 1.121 168 D CA 0.300 53.986 54.000 -0.524 0.000 0.853 168 D CB 1.156 41.754 40.800 -0.336 0.000 1.043 168 D HN 0.589 nan 8.370 nan 0.000 0.500 169 S N 2.531 118.024 115.700 -0.345 0.000 2.359 169 S HA -0.285 4.185 4.470 -0.000 0.000 0.222 169 S C 2.073 176.605 174.600 -0.114 0.000 1.038 169 S CA 1.484 59.621 58.200 -0.106 0.000 1.051 169 S CB -0.758 62.504 63.200 0.103 0.000 0.944 169 S HN 0.426 nan 8.310 nan 0.000 0.433 170 S N 1.989 117.632 115.700 -0.095 0.000 2.401 170 S HA -0.237 4.233 4.470 -0.000 0.000 0.236 170 S C 2.182 176.728 174.600 -0.091 0.000 1.058 170 S CA 3.038 61.195 58.200 -0.072 0.000 1.151 170 S CB -1.607 61.554 63.200 -0.066 0.000 1.049 170 S HN 0.975 nan 8.310 nan 0.000 0.432 171 T N -1.879 112.593 114.554 -0.137 0.000 3.113 171 T HA 0.230 4.580 4.350 -0.000 0.000 0.256 171 T C 0.728 175.343 174.700 -0.142 0.000 1.131 171 T CA 0.842 62.868 62.100 -0.124 0.000 1.074 171 T CB -0.492 68.301 68.868 -0.126 0.000 0.944 171 T HN 0.661 nan 8.240 nan 0.000 0.516 172 K N 0.381 120.649 120.400 -0.219 0.000 3.407 172 K HA -0.134 4.186 4.320 -0.000 0.000 0.312 172 K C -0.339 176.133 176.600 -0.215 0.000 1.302 172 K CA 0.910 57.095 56.287 -0.171 0.000 0.931 172 K CB -2.570 29.934 32.500 0.007 0.000 1.257 172 K HN 0.482 nan 8.250 nan 0.000 0.454 173 T N 1.180 115.530 114.554 -0.339 0.000 2.910 173 T HA 0.404 4.754 4.350 -0.000 0.000 0.293 173 T C -0.141 174.429 174.700 -0.217 0.000 1.015 173 T CA -0.463 61.517 62.100 -0.201 0.000 1.094 173 T CB 1.228 70.004 68.868 -0.154 0.000 0.968 173 T HN 0.191 nan 8.240 nan 0.000 0.521 174 L N 3.062 124.305 121.223 0.033 0.000 2.353 174 L HA 0.483 4.823 4.340 -0.000 0.000 0.270 174 L C -0.443 176.476 176.870 0.081 0.000 1.003 174 L CA -0.025 54.909 54.840 0.156 0.000 0.862 174 L CB 1.134 43.371 42.059 0.298 0.000 1.221 174 L HN 0.532 nan 8.230 nan 0.000 0.430 175 S N 3.293 119.015 115.700 0.036 0.000 2.489 175 S HA 0.794 5.264 4.470 -0.000 0.000 0.291 175 S C -0.630 174.007 174.600 0.061 0.000 1.151 175 S CA -0.555 57.662 58.200 0.030 0.000 1.082 175 S CB 1.716 64.911 63.200 -0.010 0.000 1.019 175 S HN 0.368 nan 8.310 nan 0.000 0.492 176 V N 1.932 121.881 119.914 0.059 0.000 2.588 176 V HA 0.840 4.960 4.120 -0.000 0.000 0.304 176 V C -0.327 175.792 176.094 0.041 0.000 1.042 176 V CA -0.753 61.587 62.300 0.066 0.000 0.877 176 V CB 1.655 33.527 31.823 0.082 0.000 0.996 176 V HN 0.966 nan 8.190 nan 0.000 0.425 177 A N 4.176 127.015 122.820 0.031 0.000 2.343 177 A HA 0.895 5.215 4.320 -0.000 0.000 0.308 177 A C -1.091 176.511 177.584 0.030 0.000 1.092 177 A CA -0.539 51.514 52.037 0.028 0.000 0.751 177 A CB 1.696 20.704 19.000 0.013 0.000 1.203 177 A HN 0.722 nan 8.150 nan 0.000 0.452 178 V N 2.160 122.114 119.914 0.066 0.000 2.540 178 V HA 0.626 4.746 4.120 -0.000 0.000 0.302 178 V C 0.348 176.523 176.094 0.135 0.000 1.035 178 V CA -0.354 62.005 62.300 0.099 0.000 0.873 178 V CB 1.856 33.758 31.823 0.131 0.000 0.992 178 V HN 1.016 nan 8.190 nan 0.000 0.428 179 T N 1.139 115.746 114.554 0.090 0.000 2.744 179 T HA 0.450 4.800 4.350 -0.000 0.000 0.291 179 T C -0.040 174.733 174.700 0.121 0.000 0.957 179 T CA -0.671 61.480 62.100 0.085 0.000 1.002 179 T CB 0.851 69.732 68.868 0.021 0.000 0.919 179 T HN 0.501 nan 8.240 nan 0.000 0.468 180 N N 1.901 120.687 118.700 0.143 0.000 2.431 180 N HA 0.168 4.908 4.740 -0.000 0.000 0.289 180 N C 0.918 176.448 175.510 0.033 0.000 1.277 180 N CA -0.564 52.553 53.050 0.111 0.000 0.972 180 N CB 1.092 39.631 38.487 0.087 0.000 1.143 180 N HN 0.764 nan 8.380 nan 0.000 0.578 181 D N -0.029 120.370 120.400 -0.002 0.000 2.103 181 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 181 D C 1.122 177.418 176.300 -0.006 0.000 0.978 181 D CA 1.130 55.121 54.000 -0.014 0.000 0.829 181 D CB -0.251 40.530 40.800 -0.031 0.000 0.981 181 D HN 0.680 nan 8.370 nan 0.000 0.464 182 N N -1.013 117.683 118.700 -0.007 0.000 2.680 182 N HA -0.034 4.706 4.740 -0.000 0.000 0.197 182 N C 1.328 176.843 175.510 0.010 0.000 1.288 182 N CA 0.761 53.811 53.050 -0.001 0.000 0.924 182 N CB -0.022 38.464 38.487 -0.003 0.000 1.025 182 N HN 0.207 nan 8.380 nan 0.000 0.447 183 G N 0.043 108.852 108.800 0.015 0.000 2.220 183 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.269 183 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.269 183 G C -0.372 174.547 174.900 0.030 0.000 0.977 183 G CA 0.641 45.752 45.100 0.019 0.000 0.634 183 G HN 0.550 nan 8.290 nan 0.000 0.539 184 D N 0.482 120.905 120.400 0.039 0.000 2.357 184 D HA 0.543 5.183 4.640 -0.000 0.000 0.242 184 D C 0.918 177.266 176.300 0.079 0.000 1.153 184 D CA 0.545 54.577 54.000 0.052 0.000 0.918 184 D CB 0.945 41.777 40.800 0.053 0.000 1.181 184 D HN 0.774 nan 8.370 nan 0.000 0.435 185 I N -2.824 117.795 120.570 0.081 0.000 2.693 185 I HA 0.672 4.842 4.170 -0.000 0.000 0.303 185 I C -0.547 175.644 176.117 0.124 0.000 1.025 185 I CA -0.541 60.819 61.300 0.100 0.000 1.086 185 I CB 2.331 40.370 38.000 0.066 0.000 1.268 185 I HN 0.048 nan 8.210 nan 0.000 0.440 186 T N 2.347 116.992 114.554 0.151 0.000 2.876 186 T HA 0.744 5.094 4.350 -0.000 0.000 0.289 186 T C -0.390 174.369 174.700 0.098 0.000 1.014 186 T CA -0.603 61.591 62.100 0.157 0.000 0.986 186 T CB 1.719 70.748 68.868 0.267 0.000 1.021 186 T HN 0.978 nan 8.240 nan 0.000 0.458 187 T N -0.129 114.470 114.554 0.076 0.000 2.896 187 T HA 0.850 5.200 4.350 -0.000 0.000 0.297 187 T C -1.067 173.658 174.700 0.042 0.000 1.108 187 T CA -0.873 61.256 62.100 0.049 0.000 1.004 187 T CB 1.750 70.641 68.868 0.039 0.000 1.159 187 T HN 0.721 nan 8.240 nan 0.000 0.499 188 I N 0.605 121.194 120.570 0.032 0.000 2.731 188 I HA 0.649 4.819 4.170 -0.000 0.000 0.289 188 I C -1.564 174.573 176.117 0.033 0.000 1.399 188 I CA -0.718 60.600 61.300 0.030 0.000 1.048 188 I CB 1.570 39.583 38.000 0.022 0.000 1.345 188 I HN 1.236 nan 8.210 nan 0.000 0.425 189 A N 5.281 128.119 122.820 0.030 0.000 2.469 189 A HA 0.937 5.257 4.320 -0.000 0.000 0.299 189 A C -1.323 176.279 177.584 0.031 0.000 1.098 189 A CA -0.448 51.607 52.037 0.029 0.000 0.737 189 A CB 2.082 21.089 19.000 0.011 0.000 1.312 189 A HN 0.623 nan 8.150 nan 0.000 0.414 190 Q N 0.301 120.123 119.800 0.037 0.000 2.518 190 Q HA 0.421 4.761 4.340 -0.000 0.000 0.254 190 Q C -2.006 174.022 176.000 0.047 0.000 0.962 190 Q CA -0.380 55.445 55.803 0.037 0.000 0.982 190 Q CB 1.468 30.233 28.738 0.045 0.000 1.516 190 Q HN 0.810 nan 8.270 nan 0.000 0.426 191 V N 3.828 123.758 119.914 0.027 0.000 2.585 191 V HA 0.524 4.644 4.120 -0.000 0.000 0.296 191 V C -0.286 175.845 176.094 0.061 0.000 1.035 191 V CA 0.110 62.428 62.300 0.030 0.000 1.084 191 V CB 0.947 32.772 31.823 0.004 0.000 0.953 191 V HN 0.609 nan 8.190 nan 0.000 0.483 192 V N 3.763 123.748 119.914 0.118 0.000 2.711 192 V HA 0.313 4.433 4.120 -0.000 0.000 0.304 192 V C -0.634 175.553 176.094 0.154 0.000 1.097 192 V CA -0.855 61.514 62.300 0.116 0.000 0.906 192 V CB 2.105 34.004 31.823 0.126 0.000 1.015 192 V HN 0.826 nan 8.190 nan 0.000 0.427 193 D N 3.989 124.427 120.400 0.063 0.000 2.422 193 D HA 0.318 4.958 4.640 -0.000 0.000 0.227 193 D C 1.116 177.401 176.300 -0.025 0.000 1.190 193 D CA -0.083 53.936 54.000 0.032 0.000 0.905 193 D CB 1.147 41.926 40.800 -0.036 0.000 1.034 193 D HN 0.495 nan 8.370 nan 0.000 0.507 194 L N 3.192 124.408 121.223 -0.012 0.000 2.083 194 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 194 L C 2.422 179.190 176.870 -0.171 0.000 1.083 194 L CA 0.858 55.650 54.840 -0.080 0.000 0.752 194 L CB -0.332 41.664 42.059 -0.105 0.000 0.899 194 L HN 0.376 nan 8.230 nan 0.000 0.433 195 K N 0.602 120.788 120.400 -0.356 0.000 2.103 195 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 195 K C 2.009 178.174 176.600 -0.726 0.000 1.048 195 K CA 1.518 57.217 56.287 -0.980 0.000 0.930 195 K CB -0.008 31.996 32.500 -0.827 0.000 0.716 195 K HN 0.307 nan 8.250 nan 0.000 0.444 196 A N 0.210 122.823 122.820 -0.345 0.000 2.081 196 A HA 0.032 4.352 4.320 -0.000 0.000 0.214 196 A C 1.566 179.100 177.584 -0.084 0.000 1.158 196 A CA 0.622 52.538 52.037 -0.201 0.000 0.724 196 A CB 0.128 19.045 19.000 -0.139 0.000 0.826 196 A HN 0.086 nan 8.150 nan 0.000 0.463 197 K N -0.897 119.471 120.400 -0.053 0.000 2.354 197 K HA 0.395 4.715 4.320 -0.000 0.000 0.194 197 K C -0.067 176.614 176.600 0.135 0.000 1.045 197 K CA 0.343 56.643 56.287 0.023 0.000 1.026 197 K CB 0.241 32.730 32.500 -0.019 0.000 0.866 197 K HN 0.421 nan 8.250 nan 0.000 0.530 198 L N 1.522 122.813 121.223 0.113 0.000 2.327 198 L HA 0.417 4.757 4.340 -0.000 0.000 0.258 198 L C -2.424 174.671 176.870 0.375 0.000 1.024 198 L CA -2.302 52.626 54.840 0.148 0.000 0.825 198 L CB 2.352 44.424 42.059 0.022 0.000 1.386 198 L HN -0.168 nan 8.230 nan 0.000 0.417 199 P HA 0.112 nan 4.420 nan 0.000 0.275 199 P C -0.319 177.084 177.300 0.172 0.000 1.266 199 P CA -0.252 63.017 63.100 0.280 0.000 0.793 199 P CB 0.785 32.532 31.700 0.079 0.000 1.074 200 E N -0.476 119.448 120.200 -0.461 0.000 2.204 200 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 200 E C 0.639 176.993 176.600 -0.411 0.000 0.989 200 E CA 1.023 56.743 56.400 -1.132 0.000 0.824 200 E CB -0.079 28.873 29.700 -1.247 0.000 0.756 200 E HN 0.244 nan 8.360 nan 0.000 0.477 201 R N 0.766 121.132 120.500 -0.223 0.000 2.310 201 R HA 0.234 4.574 4.340 -0.000 0.000 0.324 201 R C -0.801 175.453 176.300 -0.077 0.000 0.955 201 R CA -0.406 55.628 56.100 -0.110 0.000 0.830 201 R CB 1.259 31.499 30.300 -0.100 0.000 1.154 201 R HN -0.026 nan 8.270 nan 0.000 0.458 202 V N -0.833 119.049 119.914 -0.053 0.000 3.156 202 V HA 0.710 4.830 4.120 -0.000 0.000 0.311 202 V C -0.857 175.162 176.094 -0.125 0.000 1.208 202 V CA -1.019 61.197 62.300 -0.140 0.000 1.063 202 V CB 2.441 34.111 31.823 -0.256 0.000 1.098 202 V HN 0.568 nan 8.190 nan 0.000 0.452 203 K N 0.510 120.745 120.400 -0.275 0.000 2.422 203 K HA 0.688 5.008 4.320 -0.000 0.000 0.251 203 K C -1.999 174.296 176.600 -0.508 0.000 0.933 203 K CA -0.328 55.833 56.287 -0.209 0.000 0.798 203 K CB 2.296 34.680 32.500 -0.193 0.000 1.238 203 K HN 0.592 nan 8.250 nan 0.000 0.428 204 F N 0.224 119.953 119.950 -0.368 0.000 2.492 204 F HA 0.701 5.228 4.527 -0.000 0.000 0.327 204 F C 0.897 176.329 175.800 -0.613 0.000 1.079 204 F CA -0.214 57.447 58.000 -0.565 0.000 0.967 204 F CB 2.193 41.005 39.000 -0.314 0.000 1.169 204 F HN 0.679 nan 8.300 nan 0.000 0.472 205 G N 0.758 108.973 108.800 -0.974 0.000 2.494 205 G HA2 0.603 4.563 3.960 -0.000 0.000 0.308 205 G HA3 0.603 4.563 3.960 -0.000 0.000 0.308 205 G C -2.276 171.981 174.900 -1.070 0.000 1.263 205 G CA -0.676 43.860 45.100 -0.939 0.000 0.840 205 G HN 0.259 nan 8.290 nan 0.000 0.479 206 F N -0.173 119.661 119.950 -0.193 0.000 2.599 206 F HA 0.852 5.379 4.527 -0.000 0.000 0.311 206 F C 0.357 176.167 175.800 0.017 0.000 1.076 206 F CA -0.753 57.200 58.000 -0.078 0.000 0.937 206 F CB 2.665 41.478 39.000 -0.311 0.000 1.282 206 F HN 0.586 nan 8.300 nan 0.000 0.460 207 S N 1.060 116.811 115.700 0.085 0.000 2.537 207 S HA 0.940 5.410 4.470 -0.000 0.000 0.270 207 S C -1.529 172.927 174.600 -0.239 0.000 1.142 207 S CA -0.160 57.950 58.200 -0.150 0.000 0.870 207 S CB 1.503 64.448 63.200 -0.425 0.000 1.112 207 S HN 1.189 nan 8.310 nan 0.000 0.466 208 A N 1.769 124.408 122.820 -0.301 0.000 2.583 208 A HA 0.995 5.315 4.320 -0.000 0.000 0.289 208 A C -0.653 176.697 177.584 -0.390 0.000 1.151 208 A CA -0.250 51.508 52.037 -0.465 0.000 0.695 208 A CB 1.374 19.889 19.000 -0.808 0.000 1.290 208 A HN 1.958 nan 8.150 nan 0.000 0.419 209 S N -1.255 114.203 115.700 -0.404 0.000 2.587 209 S HA 0.855 5.325 4.470 -0.000 0.000 0.269 209 S C -0.322 174.218 174.600 -0.100 0.000 1.154 209 S CA -0.114 57.959 58.200 -0.211 0.000 0.824 209 S CB 1.062 64.158 63.200 -0.175 0.000 1.118 209 S HN 2.287 nan 8.310 nan 0.000 0.462 210 G N 0.134 108.897 108.800 -0.060 0.000 2.733 210 G HA2 0.769 4.729 3.960 -0.000 0.000 0.288 210 G HA3 0.769 4.729 3.960 -0.000 0.000 0.288 210 G C -0.261 174.596 174.900 -0.071 0.000 1.373 210 G CA -0.176 44.902 45.100 -0.036 0.000 0.895 210 G HN 1.451 nan 8.290 nan 0.000 0.479 211 S N -0.898 114.752 115.700 -0.083 0.000 3.831 211 S HA 0.506 4.976 4.470 -0.000 0.000 0.222 211 S C 1.249 175.807 174.600 -0.070 0.000 1.036 211 S CA -0.366 57.786 58.200 -0.081 0.000 1.519 211 S CB 0.144 63.281 63.200 -0.105 0.000 1.039 211 S HN 0.586 nan 8.310 nan 0.000 0.690 212 L N 0.922 122.119 121.223 -0.043 0.000 2.056 212 L HA 0.364 4.704 4.340 -0.000 0.000 0.202 212 L C 2.067 178.964 176.870 0.044 0.000 1.086 212 L CA 2.569 57.405 54.840 -0.007 0.000 0.758 212 L CB -1.698 40.366 42.059 0.008 0.000 0.912 212 L HN 0.881 nan 8.230 nan 0.000 0.446 213 G N -0.958 107.890 108.800 0.080 0.000 3.042 213 G HA2 0.148 4.108 3.960 -0.000 0.000 0.212 213 G HA3 0.148 4.108 3.960 -0.000 0.000 0.212 213 G C 0.655 175.674 174.900 0.198 0.000 1.166 213 G CA 0.396 45.623 45.100 0.210 0.000 0.767 213 G HN 0.537 nan 8.290 nan 0.000 0.546 214 G N 0.471 109.296 108.800 0.041 0.000 2.377 214 G HA2 0.628 4.588 3.960 -0.000 0.000 0.316 214 G HA3 0.628 4.588 3.960 -0.000 0.000 0.316 214 G C -0.459 174.414 174.900 -0.045 0.000 1.115 214 G CA -0.627 44.479 45.100 0.010 0.000 0.952 214 G HN 0.245 nan 8.290 nan 0.000 0.441 215 R N 1.254 121.735 120.500 -0.032 0.000 2.643 215 R HA 0.565 4.905 4.340 -0.000 0.000 0.269 215 R C -0.963 175.306 176.300 -0.052 0.000 1.037 215 R CA -0.871 55.159 56.100 -0.117 0.000 0.894 215 R CB 2.502 32.551 30.300 -0.417 0.000 1.238 215 R HN 0.800 nan 8.270 nan 0.000 0.459 216 Q N 1.398 121.130 119.800 -0.114 0.000 2.647 216 Q HA 0.388 4.728 4.340 -0.000 0.000 0.283 216 Q C -1.301 174.457 176.000 -0.404 0.000 0.943 216 Q CA -0.934 54.748 55.803 -0.202 0.000 0.813 216 Q CB 1.175 29.797 28.738 -0.193 0.000 1.477 216 Q HN 0.492 nan 8.270 nan 0.000 0.393 217 I N 2.361 122.757 120.570 -0.289 0.000 2.452 217 I HA 0.181 4.351 4.170 -0.000 0.000 0.287 217 I C -0.678 175.244 176.117 -0.325 0.000 1.079 217 I CA -0.219 60.944 61.300 -0.228 0.000 1.387 217 I CB 0.081 38.031 38.000 -0.084 0.000 1.404 217 I HN 0.542 nan 8.210 nan 0.000 0.522 218 H N 6.881 125.945 119.070 -0.011 0.000 2.595 218 H HA 0.578 5.134 4.556 -0.000 0.000 0.313 218 H C -0.818 174.487 175.328 -0.038 0.000 1.023 218 H CA -0.459 55.570 56.048 -0.031 0.000 1.218 218 H CB 0.999 30.718 29.762 -0.072 0.000 1.403 218 H HN 0.407 nan 8.280 nan 0.000 0.477 219 L N 4.239 125.512 121.223 0.082 0.000 2.381 219 L HA 0.407 4.747 4.340 -0.000 0.000 0.274 219 L C -0.698 176.187 176.870 0.025 0.000 0.988 219 L CA -0.806 54.060 54.840 0.044 0.000 0.824 219 L CB 1.912 44.008 42.059 0.061 0.000 1.263 219 L HN 0.542 nan 8.230 nan 0.000 0.410 220 I N 3.482 124.007 120.570 -0.076 0.000 2.312 220 I HA 0.298 4.468 4.170 -0.000 0.000 0.290 220 I C 0.975 177.156 176.117 0.106 0.000 1.008 220 I CA -0.004 61.209 61.300 -0.146 0.000 1.226 220 I CB 1.441 39.133 38.000 -0.513 0.000 1.371 220 I HN 0.739 nan 8.210 nan 0.000 0.468 221 R N 3.441 124.067 120.500 0.209 0.000 2.064 221 R HA 0.102 4.442 4.340 -0.000 0.000 0.221 221 R C 0.445 177.006 176.300 0.434 0.000 1.136 221 R CA 0.598 56.877 56.100 0.299 0.000 0.980 221 R CB 0.058 30.464 30.300 0.177 0.000 0.876 221 R HN 0.715 nan 8.270 nan 0.000 0.437 222 S N -1.141 114.807 115.700 0.414 0.000 2.599 222 S HA 0.548 5.018 4.470 -0.000 0.000 0.287 222 S C -1.740 173.274 174.600 0.690 0.000 1.105 222 S CA -0.891 57.572 58.200 0.439 0.000 0.899 222 S CB 2.393 65.752 63.200 0.265 0.000 1.100 222 S HN 0.348 nan 8.310 nan 0.000 0.482 223 W N 2.204 123.790 121.300 0.477 0.000 3.651 223 W HA 0.562 5.222 4.660 -0.000 0.000 0.322 223 W C -1.326 175.464 176.519 0.450 0.000 1.132 223 W CA -0.491 57.219 57.345 0.609 0.000 1.277 223 W CB 1.141 31.156 29.460 0.926 0.000 1.249 223 W HN 1.083 nan 8.180 nan 0.000 0.448 224 S N 4.456 120.314 115.700 0.263 0.000 2.568 224 S HA 0.917 5.387 4.470 -0.000 0.000 0.302 224 S C -1.382 173.049 174.600 -0.282 0.000 1.082 224 S CA -0.590 57.523 58.200 -0.144 0.000 1.009 224 S CB 2.750 65.909 63.200 -0.068 0.000 1.069 224 S HN 0.791 nan 8.310 nan 0.000 0.500 225 F N 0.222 119.630 119.950 -0.904 0.000 2.654 225 F HA 0.610 5.137 4.527 -0.000 0.000 0.314 225 F C -1.595 173.704 175.800 -0.835 0.000 1.116 225 F CA -0.059 57.401 58.000 -0.901 0.000 1.017 225 F CB 1.598 39.775 39.000 -1.372 0.000 1.285 225 F HN 0.737 nan 8.300 nan 0.000 0.448 226 T N 3.865 117.774 114.554 -1.075 0.000 2.991 226 T HA 0.631 4.981 4.350 -0.000 0.000 0.303 226 T C -1.431 172.782 174.700 -0.812 0.000 1.015 226 T CA -0.688 60.983 62.100 -0.714 0.000 1.007 226 T CB 1.518 70.165 68.868 -0.368 0.000 1.034 226 T HN 0.768 nan 8.240 nan 0.000 0.446 227 S N 1.855 117.246 115.700 -0.517 0.000 2.541 227 S HA 0.838 5.308 4.470 -0.000 0.000 0.280 227 S C -0.858 173.728 174.600 -0.024 0.000 1.112 227 S CA -0.736 57.334 58.200 -0.216 0.000 0.925 227 S CB 2.027 65.169 63.200 -0.097 0.000 1.067 227 S HN 0.489 nan 8.310 nan 0.000 0.479 228 T N 3.070 117.647 114.554 0.038 0.000 2.881 228 T HA 0.592 4.942 4.350 -0.000 0.000 0.290 228 T C -1.306 173.451 174.700 0.094 0.000 1.000 228 T CA -0.483 61.647 62.100 0.051 0.000 0.978 228 T CB 1.226 70.104 68.868 0.016 0.000 0.997 228 T HN 0.733 nan 8.240 nan 0.000 0.443 229 L N 4.599 125.880 121.223 0.095 0.000 2.333 229 L HA 0.662 5.002 4.340 -0.000 0.000 0.280 229 L C -0.895 176.022 176.870 0.079 0.000 1.004 229 L CA -0.612 54.295 54.840 0.110 0.000 0.820 229 L CB 0.779 42.915 42.059 0.128 0.000 1.247 229 L HN 0.643 nan 8.230 nan 0.000 0.416 230 I N 4.086 124.701 120.570 0.075 0.000 2.474 230 I HA 0.219 4.389 4.170 -0.000 0.000 0.287 230 I C 0.654 176.805 176.117 0.058 0.000 1.048 230 I CA -0.010 61.323 61.300 0.056 0.000 1.383 230 I CB 1.428 39.458 38.000 0.048 0.000 1.412 230 I HN 0.806 nan 8.210 nan 0.000 0.531 231 T N -0.045 114.535 114.554 0.044 0.000 3.266 231 T HA 0.208 4.558 4.350 -0.000 0.000 0.278 231 T C 0.097 174.817 174.700 0.034 0.000 1.010 231 T CA -0.443 61.682 62.100 0.041 0.000 0.909 231 T CB 0.090 68.979 68.868 0.034 0.000 1.122 231 T HN 0.672 nan 8.240 nan 0.000 0.536 232 T N 0.000 114.574 114.554 0.033 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.116 62.100 0.026 0.000 1.349 232 T CB 0.000 68.880 68.868 0.020 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658