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 3mep_1_B DATA FIRST_RESID 13 DATA SEQUENCE NTWINRPEYS EVSEDRIVIV SDANTDFWEN TYYDFSHYTG HVYGKETESD DATA SEQUENCE FTFQVRVKAD FSALYDQAGI FIGGTETAWI KAGIEFNDGQ PSIGCVVTNN DATA SEQUENCE NSDWSTGLFP GNPGDFWXRV TSKSDVIRIQ YSIDGKNWPL LRLCTWPGTR DATA SEQUENCE KRFIGVXCCS PKRKGLSAEF TEILLTTP 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.398 175.510 -0.187 0.000 1.280 13 N CA 0.000 52.913 53.050 -0.229 0.000 0.885 13 N CB 0.000 38.388 38.487 -0.165 0.000 1.341 14 T N -2.810 111.615 114.554 -0.214 0.000 2.807 14 T HA 0.569 4.914 4.350 -0.008 0.000 0.277 14 T C -1.324 173.387 174.700 0.018 0.000 1.006 14 T CA -0.577 61.532 62.100 0.016 0.000 1.006 14 T CB 1.846 70.809 68.868 0.157 0.000 1.274 14 T HN 0.132 nan 8.240 nan 0.000 0.569 15 W N 0.145 121.526 121.300 0.136 0.000 2.781 15 W HA 0.669 5.327 4.660 -0.004 0.000 0.345 15 W C -1.368 175.133 176.519 -0.030 0.000 1.085 15 W CA -1.752 55.678 57.345 0.141 0.000 1.198 15 W CB 1.653 31.218 29.460 0.175 0.000 1.423 15 W HN 0.587 nan 8.180 nan 0.000 0.532 16 I N 5.088 125.844 120.570 0.311 0.000 2.382 16 I HA 0.084 4.249 4.170 -0.008 0.000 0.285 16 I C -0.265 175.937 176.117 0.142 0.000 1.007 16 I CA -0.611 60.711 61.300 0.036 0.000 1.142 16 I CB 0.882 38.741 38.000 -0.234 0.000 1.289 16 I HN 0.384 nan 8.210 nan 0.000 0.453 17 N N 4.505 123.246 118.700 0.068 0.000 2.708 17 N HA -0.196 4.539 4.740 -0.008 0.000 0.255 17 N C 0.271 175.761 175.510 -0.033 0.000 1.046 17 N CA 0.481 53.538 53.050 0.013 0.000 0.715 17 N CB -0.653 37.797 38.487 -0.061 0.000 0.895 17 N HN 0.685 nan 8.380 nan 0.000 0.545 18 R N 1.372 121.700 120.500 -0.288 0.000 2.494 18 R HA 0.012 4.348 4.340 -0.008 0.000 0.291 18 R C -1.738 174.108 176.300 -0.758 0.000 0.953 18 R CA -0.287 55.203 56.100 -1.016 0.000 1.098 18 R CB 0.484 30.271 30.300 -0.855 0.000 0.911 18 R HN 0.139 nan 8.270 nan 0.000 0.407 19 P HA -0.009 nan 4.420 nan 0.000 0.274 19 P C -0.255 176.669 177.300 -0.626 0.000 1.256 19 P CA -0.177 62.431 63.100 -0.820 0.000 0.795 19 P CB 0.804 31.895 31.700 -1.015 0.000 1.038 20 E N 0.158 120.019 120.200 -0.565 0.000 2.051 20 E HA -0.153 4.193 4.350 -0.008 0.000 0.192 20 E C -0.228 175.939 176.600 -0.722 0.000 0.991 20 E CA 1.134 57.128 56.400 -0.677 0.000 0.799 20 E CB -0.147 29.039 29.700 -0.858 0.000 0.748 20 E HN 0.421 nan 8.360 nan 0.000 0.449 21 Y N -0.205 119.956 120.300 -0.232 0.000 2.429 21 Y HA 0.459 5.003 4.550 -0.010 0.000 0.342 21 Y C 0.031 175.828 175.900 -0.172 0.000 1.004 21 Y CA -0.551 57.446 58.100 -0.172 0.000 1.075 21 Y CB 2.198 40.584 38.460 -0.123 0.000 1.214 21 Y HN 0.047 nan 8.280 nan 0.000 0.455 22 S N 0.783 116.514 115.700 0.051 0.000 2.643 22 S HA 0.690 5.156 4.470 -0.008 0.000 0.266 22 S C -1.671 172.980 174.600 0.084 0.000 1.130 22 S CA -1.254 56.988 58.200 0.069 0.000 0.817 22 S CB 2.209 65.461 63.200 0.087 0.000 1.107 22 S HN 0.597 nan 8.310 nan 0.000 0.471 23 E N -0.021 120.237 120.200 0.096 0.000 2.304 23 E HA 0.598 4.944 4.350 -0.008 0.000 0.277 23 E C -1.796 174.802 176.600 -0.004 0.000 0.898 23 E CA -0.939 55.489 56.400 0.045 0.000 0.764 23 E CB 2.449 32.161 29.700 0.019 0.000 1.216 23 E HN 0.481 nan 8.360 nan 0.000 0.419 24 V N 2.380 122.272 119.914 -0.037 0.000 2.398 24 V HA 0.315 4.431 4.120 -0.008 0.000 0.282 24 V C -0.382 175.680 176.094 -0.054 0.000 1.014 24 V CA -0.473 61.742 62.300 -0.141 0.000 0.838 24 V CB 1.377 33.038 31.823 -0.270 0.000 1.018 24 V HN 0.618 nan 8.190 nan 0.000 0.432 25 S N 2.280 117.960 115.700 -0.033 0.000 2.768 25 S HA 0.337 4.803 4.470 -0.008 0.000 0.300 25 S C 1.247 175.852 174.600 0.008 0.000 1.122 25 S CA -0.389 57.808 58.200 -0.004 0.000 0.995 25 S CB 1.666 64.866 63.200 -0.000 0.000 1.195 25 S HN 0.921 nan 8.310 nan 0.000 0.547 26 E N 0.666 120.875 120.200 0.015 0.000 2.150 26 E HA -0.166 4.179 4.350 -0.008 0.000 0.193 26 E C -0.286 176.329 176.600 0.025 0.000 0.985 26 E CA 1.617 58.030 56.400 0.021 0.000 0.814 26 E CB -0.364 29.346 29.700 0.017 0.000 0.752 26 E HN 0.643 nan 8.360 nan 0.000 0.466 27 D N -0.546 119.868 120.400 0.022 0.000 2.760 27 D HA 0.259 4.894 4.640 -0.008 0.000 0.314 27 D C -0.374 175.944 176.300 0.029 0.000 1.464 27 D CA -0.490 53.527 54.000 0.027 0.000 0.797 27 D CB 0.400 41.214 40.800 0.023 0.000 1.149 27 D HN 0.010 nan 8.370 nan 0.000 0.455 28 R N 0.417 120.935 120.500 0.029 0.000 2.563 28 R HA 0.548 4.884 4.340 -0.008 0.000 0.262 28 R C -1.948 174.372 176.300 0.033 0.000 1.128 28 R CA -0.595 55.524 56.100 0.032 0.000 0.969 28 R CB 1.268 31.574 30.300 0.009 0.000 1.251 28 R HN 0.087 nan 8.270 nan 0.000 0.442 29 I N 4.201 124.823 120.570 0.087 0.000 2.499 29 I HA 0.379 4.544 4.170 -0.008 0.000 0.288 29 I C -0.756 175.479 176.117 0.196 0.000 1.048 29 I CA -1.098 60.254 61.300 0.087 0.000 1.062 29 I CB 2.331 40.378 38.000 0.078 0.000 1.238 29 I HN 0.212 nan 8.210 nan 0.000 0.426 30 V N 7.155 127.142 119.914 0.121 0.000 2.448 30 V HA 0.504 4.619 4.120 -0.008 0.000 0.295 30 V C -0.117 176.086 176.094 0.181 0.000 1.025 30 V CA -0.420 61.948 62.300 0.114 0.000 0.859 30 V CB 2.051 33.889 31.823 0.026 0.000 0.988 30 V HN 0.474 nan 8.190 nan 0.000 0.431 31 I N 5.027 125.740 120.570 0.238 0.000 2.406 31 I HA 0.474 4.639 4.170 -0.008 0.000 0.290 31 I C -0.706 175.480 176.117 0.115 0.000 0.999 31 I CA -0.826 60.618 61.300 0.240 0.000 1.124 31 I CB 2.153 40.398 38.000 0.409 0.000 1.289 31 I HN 0.255 nan 8.210 nan 0.000 0.441 32 V N 5.398 125.334 119.914 0.037 0.000 2.334 32 V HA 0.209 4.324 4.120 -0.008 0.000 0.281 32 V C 0.449 176.527 176.094 -0.026 0.000 1.016 32 V CA -0.593 61.721 62.300 0.024 0.000 0.832 32 V CB 1.561 33.426 31.823 0.071 0.000 0.999 32 V HN 0.909 nan 8.190 nan 0.000 0.439 33 S N 3.735 119.472 115.700 0.061 0.000 2.568 33 S HA 0.233 4.698 4.470 -0.008 0.000 0.282 33 S C -0.238 174.437 174.600 0.124 0.000 1.338 33 S CA -0.595 57.710 58.200 0.175 0.000 1.045 33 S CB 0.783 64.100 63.200 0.195 0.000 0.873 33 S HN 0.656 nan 8.310 nan 0.000 0.516 34 D N 0.850 121.432 120.400 0.303 0.000 2.432 34 D HA 0.545 5.181 4.640 -0.008 0.000 0.258 34 D C 0.330 176.649 176.300 0.032 0.000 1.146 34 D CA -0.274 53.778 54.000 0.086 0.000 1.015 34 D CB 1.054 41.892 40.800 0.065 0.000 1.107 34 D HN 0.878 nan 8.370 nan 0.000 0.529 35 A N 1.124 123.929 122.820 -0.026 0.000 2.511 35 A HA 0.088 4.403 4.320 -0.008 0.000 0.242 35 A C 0.404 177.924 177.584 -0.108 0.000 1.069 35 A CA -0.243 51.762 52.037 -0.055 0.000 0.763 35 A CB -0.301 18.666 19.000 -0.055 0.000 1.001 35 A HN 0.643 nan 8.150 nan 0.000 0.498 36 N N 0.629 119.257 118.700 -0.120 0.000 2.686 36 N HA -0.150 4.585 4.740 -0.008 0.000 0.261 36 N C -0.102 175.231 175.510 -0.294 0.000 1.001 36 N CA 1.478 54.411 53.050 -0.195 0.000 0.764 36 N CB -1.673 36.691 38.487 -0.205 0.000 0.898 36 N HN 0.988 nan 8.380 nan 0.000 0.544 37 T N -2.329 112.054 114.554 -0.285 0.000 2.859 37 T HA 0.703 5.048 4.350 -0.008 0.000 0.281 37 T C -0.121 174.323 174.700 -0.427 0.000 1.005 37 T CA -0.743 61.100 62.100 -0.429 0.000 1.025 37 T CB 3.228 71.780 68.868 -0.528 0.000 0.977 37 T HN 0.269 nan 8.240 nan 0.000 0.458 38 D N 0.077 120.145 120.400 -0.553 0.000 2.725 38 D HA 0.496 5.131 4.640 -0.008 0.000 0.292 38 D C -2.089 173.906 176.300 -0.509 0.000 1.288 38 D CA -0.671 53.091 54.000 -0.397 0.000 0.784 38 D CB 1.194 41.873 40.800 -0.202 0.000 1.308 38 D HN 0.473 nan 8.370 nan 0.000 0.429 39 F N 1.885 121.838 119.950 0.005 0.000 2.553 39 F HA 0.599 5.121 4.527 -0.007 0.000 0.335 39 F C -0.940 175.147 175.800 0.479 0.000 1.148 39 F CA -0.656 57.333 58.000 -0.018 0.000 0.963 39 F CB 1.685 40.414 39.000 -0.452 0.000 1.217 39 F HN 0.260 nan 8.300 nan 0.000 0.441 40 W N 3.641 125.312 121.300 0.619 0.000 3.645 40 W HA 0.373 5.028 4.660 -0.009 0.000 0.285 40 W C -1.890 174.945 176.519 0.526 0.000 1.266 40 W CA -0.591 57.101 57.345 0.578 0.000 1.212 40 W CB 2.160 31.834 29.460 0.358 0.000 1.306 40 W HN 0.418 nan 8.180 nan 0.000 0.552 41 E N 4.017 124.012 120.200 -0.342 0.000 2.235 41 E HA 0.306 4.651 4.350 -0.008 0.000 0.252 41 E C 0.508 176.923 176.600 -0.308 0.000 0.886 41 E CA 0.250 56.551 56.400 -0.164 0.000 0.767 41 E CB 0.680 30.309 29.700 -0.117 0.000 1.205 41 E HN 0.576 nan 8.360 nan 0.000 0.421 42 N N 1.246 119.930 118.700 -0.025 0.000 3.268 42 N HA -0.289 4.446 4.740 -0.008 0.000 0.220 42 N C -0.399 175.175 175.510 0.108 0.000 0.158 42 N CA 1.692 54.754 53.050 0.020 0.000 3.693 42 N CB -1.373 37.096 38.487 -0.031 0.000 1.061 42 N HN 0.519 nan 8.380 nan 0.000 0.266 43 T N 1.128 115.715 114.554 0.055 0.000 2.517 43 T HA -0.218 4.127 4.350 -0.008 0.000 0.229 43 T C 0.378 175.352 174.700 0.457 0.000 1.039 43 T CA 1.576 63.811 62.100 0.226 0.000 1.186 43 T CB -0.332 68.643 68.868 0.180 0.000 1.016 43 T HN 0.508 nan 8.240 nan 0.000 0.475 44 Y N 3.145 123.472 120.300 0.044 0.000 2.742 44 Y HA -0.462 4.084 4.550 -0.008 0.000 0.487 44 Y C 1.205 176.909 175.900 -0.327 0.000 1.079 44 Y CA 2.583 60.583 58.100 -0.168 0.000 2.996 44 Y CB -1.769 36.508 38.460 -0.305 0.000 0.922 44 Y HN 0.764 nan 8.280 nan 0.000 0.563 45 Y N 1.422 121.521 120.300 -0.336 0.000 2.421 45 Y HA 0.013 4.559 4.550 -0.007 0.000 0.292 45 Y C 1.574 177.030 175.900 -0.740 0.000 1.136 45 Y CA 1.394 59.002 58.100 -0.821 0.000 1.255 45 Y CB -0.229 37.338 38.460 -1.489 0.000 0.991 45 Y HN 0.306 nan 8.280 nan 0.000 0.552 46 D N -0.831 119.387 120.400 -0.305 0.000 2.945 46 D HA -0.199 4.436 4.640 -0.008 0.000 0.225 46 D C -0.925 175.364 176.300 -0.017 0.000 1.158 46 D CA 1.169 55.087 54.000 -0.136 0.000 0.805 46 D CB -1.731 39.003 40.800 -0.110 0.000 1.098 46 D HN 0.371 nan 8.370 nan 0.000 0.426 47 F N -1.525 118.478 119.950 0.089 0.000 2.603 47 F HA 0.686 5.209 4.527 -0.007 0.000 0.317 47 F C -0.086 175.707 175.800 -0.012 0.000 1.066 47 F CA -1.866 56.119 58.000 -0.024 0.000 0.941 47 F CB 1.554 40.442 39.000 -0.185 0.000 1.291 47 F HN -0.233 nan 8.300 nan 0.000 0.472 48 S N 0.940 116.827 115.700 0.311 0.000 2.594 48 S HA 0.463 4.928 4.470 -0.008 0.000 0.322 48 S C -1.580 173.220 174.600 0.333 0.000 1.085 48 S CA -0.404 57.977 58.200 0.302 0.000 1.116 48 S CB -0.458 62.880 63.200 0.229 0.000 0.979 48 S HN 0.661 nan 8.310 nan 0.000 0.465 49 H N 3.489 122.787 119.070 0.381 0.000 2.459 49 H HA 0.350 4.902 4.556 -0.007 0.000 0.332 49 H C -1.148 174.311 175.328 0.220 0.000 1.094 49 H CA -0.627 55.519 56.048 0.162 0.000 1.224 49 H CB 0.996 30.760 29.762 0.002 0.000 1.449 49 H HN 0.742 nan 8.280 nan 0.000 0.484 50 Y N 2.047 122.384 120.300 0.061 0.000 2.558 50 Y HA 0.104 4.649 4.550 -0.009 0.000 0.316 50 Y C 0.349 176.062 175.900 -0.311 0.000 0.967 50 Y CA -0.331 57.750 58.100 -0.032 0.000 1.126 50 Y CB 0.620 39.170 38.460 0.149 0.000 1.155 50 Y HN 0.662 nan 8.280 nan 0.000 0.628 51 T N -2.719 111.434 114.554 -0.669 0.000 3.091 51 T HA 0.386 4.731 4.350 -0.008 0.000 0.277 51 T C 0.960 175.078 174.700 -0.970 0.000 0.996 51 T CA 0.160 61.884 62.100 -0.627 0.000 0.897 51 T CB 0.186 68.793 68.868 -0.436 0.000 1.109 51 T HN 0.447 nan 8.240 nan 0.000 0.534 52 G N 1.152 108.954 108.800 -1.663 0.000 2.594 52 G HA2 0.404 4.359 3.960 -0.008 0.000 0.243 52 G HA3 0.404 4.359 3.960 -0.008 0.000 0.243 52 G C -0.647 173.757 174.900 -0.826 0.000 1.229 52 G CA -0.487 43.753 45.100 -1.434 0.000 0.843 52 G HN 0.525 nan 8.290 nan 0.000 0.578 53 H N -0.457 118.513 119.070 -0.167 0.000 2.489 53 H HA 0.475 5.026 4.556 -0.008 0.000 0.322 53 H C -0.431 174.975 175.328 0.131 0.000 1.091 53 H CA -0.354 55.709 56.048 0.025 0.000 1.291 53 H CB 1.465 31.281 29.762 0.089 0.000 1.436 53 H HN 0.155 nan 8.280 nan 0.000 0.480 54 V N 4.118 124.213 119.914 0.302 0.000 2.686 54 V HA 0.132 4.247 4.120 -0.008 0.000 0.306 54 V C -1.197 175.026 176.094 0.215 0.000 1.065 54 V CA -0.923 61.471 62.300 0.158 0.000 0.894 54 V CB 2.196 33.935 31.823 -0.141 0.000 1.004 54 V HN 0.677 nan 8.190 nan 0.000 0.424 55 Y N 3.098 123.306 120.300 -0.153 0.000 2.331 55 Y HA 0.858 5.403 4.550 -0.008 0.000 0.334 55 Y C 0.237 175.946 175.900 -0.318 0.000 0.960 55 Y CA 0.419 58.203 58.100 -0.527 0.000 1.130 55 Y CB 1.716 39.631 38.460 -0.909 0.000 1.164 55 Y HN 0.873 nan 8.280 nan 0.000 0.458 56 G N 4.713 113.020 108.800 -0.823 0.000 2.512 56 G HA2 0.462 4.417 3.960 -0.008 0.000 0.186 56 G HA3 0.462 4.417 3.960 -0.008 0.000 0.186 56 G C -1.837 172.417 174.900 -1.077 0.000 1.189 56 G CA -0.793 43.739 45.100 -0.947 0.000 0.994 56 G HN 0.653 nan 8.290 nan 0.000 0.506 57 K N -0.234 119.368 120.400 -1.329 0.000 2.575 57 K HA 0.570 4.885 4.320 -0.008 0.000 0.279 57 K C -1.407 174.663 176.600 -0.883 0.000 0.969 57 K CA -0.858 54.883 56.287 -0.911 0.000 0.868 57 K CB 2.424 34.611 32.500 -0.521 0.000 1.457 57 K HN 0.421 nan 8.250 nan 0.000 0.426 58 E N 0.848 120.816 120.200 -0.387 0.000 2.301 58 E HA 0.235 4.580 4.350 -0.008 0.000 0.275 58 E C -0.878 175.601 176.600 -0.202 0.000 1.030 58 E CA -0.393 55.899 56.400 -0.180 0.000 0.852 58 E CB 1.890 31.624 29.700 0.057 0.000 1.060 58 E HN 0.539 nan 8.360 nan 0.000 0.401 59 T N 1.163 115.610 114.554 -0.178 0.000 2.894 59 T HA 0.208 4.553 4.350 -0.008 0.000 0.309 59 T C -0.601 174.073 174.700 -0.043 0.000 1.208 59 T CA -0.552 61.464 62.100 -0.139 0.000 1.016 59 T CB 1.247 69.972 68.868 -0.237 0.000 1.192 59 T HN 0.469 nan 8.240 nan 0.000 0.491 60 E N 1.428 121.624 120.200 -0.007 0.000 2.624 60 E HA 0.242 4.587 4.350 -0.008 0.000 0.210 60 E C -0.020 176.598 176.600 0.030 0.000 0.997 60 E CA -0.301 56.112 56.400 0.023 0.000 0.999 60 E CB 0.795 30.510 29.700 0.026 0.000 1.040 60 E HN 0.615 nan 8.360 nan 0.000 0.469 61 S N -0.311 115.418 115.700 0.048 0.000 2.677 61 S HA 0.368 4.833 4.470 -0.008 0.000 0.304 61 S C -0.237 174.426 174.600 0.104 0.000 1.108 61 S CA -1.071 57.160 58.200 0.052 0.000 0.944 61 S CB 2.008 65.231 63.200 0.038 0.000 1.127 61 S HN -0.167 nan 8.310 nan 0.000 0.511 62 D N 0.884 121.297 120.400 0.023 0.000 2.378 62 D HA 0.523 5.158 4.640 -0.008 0.000 0.238 62 D C -0.153 176.178 176.300 0.052 0.000 1.180 62 D CA 0.608 54.565 54.000 -0.072 0.000 0.895 62 D CB 0.214 40.953 40.800 -0.102 0.000 1.192 62 D HN 0.592 nan 8.370 nan 0.000 0.438 63 F N -2.736 117.166 119.950 -0.079 0.000 2.807 63 F HA 0.463 4.986 4.527 -0.007 0.000 0.316 63 F C -1.342 174.436 175.800 -0.037 0.000 1.162 63 F CA -0.971 56.995 58.000 -0.058 0.000 0.910 63 F CB 1.181 40.140 39.000 -0.069 0.000 1.314 63 F HN 0.012 nan 8.300 nan 0.000 0.454 64 T N 2.335 117.060 114.554 0.285 0.000 2.881 64 T HA 0.537 4.882 4.350 -0.008 0.000 0.291 64 T C -1.966 172.943 174.700 0.348 0.000 0.990 64 T CA -0.249 61.964 62.100 0.187 0.000 0.976 64 T CB 0.998 69.880 68.868 0.023 0.000 0.970 64 T HN 0.633 nan 8.240 nan 0.000 0.438 65 F N 3.130 123.210 119.950 0.217 0.000 2.469 65 F HA 0.692 5.214 4.527 -0.008 0.000 0.332 65 F C -0.212 175.641 175.800 0.087 0.000 1.103 65 F CA -0.669 57.410 58.000 0.131 0.000 0.979 65 F CB 1.597 40.682 39.000 0.142 0.000 1.137 65 F HN 0.465 nan 8.300 nan 0.000 0.463 66 Q N 4.794 124.259 119.800 -0.558 0.000 2.345 66 Q HA 0.735 5.070 4.340 -0.008 0.000 0.275 66 Q C -2.228 173.501 176.000 -0.452 0.000 1.063 66 Q CA -0.804 54.798 55.803 -0.335 0.000 0.819 66 Q CB 2.722 31.343 28.738 -0.195 0.000 1.356 66 Q HN 0.725 nan 8.270 nan 0.000 0.418 67 V N 2.813 122.663 119.914 -0.107 0.000 3.077 67 V HA 0.586 4.702 4.120 -0.008 0.000 0.299 67 V C -1.844 174.305 176.094 0.093 0.000 1.276 67 V CA -0.646 61.628 62.300 -0.043 0.000 0.993 67 V CB 2.373 34.148 31.823 -0.080 0.000 1.076 67 V HN 0.858 nan 8.190 nan 0.000 0.434 68 R N 3.769 124.230 120.500 -0.065 0.000 2.294 68 R HA 0.782 5.117 4.340 -0.008 0.000 0.319 68 R C -1.646 174.385 176.300 -0.447 0.000 0.984 68 R CA -0.364 55.428 56.100 -0.514 0.000 0.861 68 R CB 1.709 31.615 30.300 -0.656 0.000 1.104 68 R HN 0.613 nan 8.270 nan 0.000 0.451 69 V N 5.046 124.539 119.914 -0.701 0.000 2.459 69 V HA 0.373 4.489 4.120 -0.008 0.000 0.295 69 V C -0.344 175.353 176.094 -0.662 0.000 1.029 69 V CA -0.706 61.153 62.300 -0.736 0.000 0.874 69 V CB 1.710 32.976 31.823 -0.927 0.000 0.985 69 V HN 0.742 nan 8.190 nan 0.000 0.438 70 K N 3.790 123.861 120.400 -0.547 0.000 2.626 70 K HA 0.751 5.067 4.320 -0.008 0.000 0.223 70 K C -0.615 175.752 176.600 -0.389 0.000 0.992 70 K CA -0.167 55.902 56.287 -0.363 0.000 1.024 70 K CB 2.035 34.356 32.500 -0.299 0.000 1.225 70 K HN 0.811 nan 8.250 nan 0.000 0.498 71 A N 1.749 124.333 122.820 -0.393 0.000 2.384 71 A HA 0.473 4.788 4.320 -0.008 0.000 0.312 71 A C -0.922 176.299 177.584 -0.604 0.000 1.113 71 A CA -0.832 50.847 52.037 -0.596 0.000 0.779 71 A CB 0.856 19.306 19.000 -0.916 0.000 1.307 71 A HN 0.547 nan 8.150 nan 0.000 0.436 72 D N 1.990 122.071 120.400 -0.532 0.000 2.638 72 D HA 0.305 4.940 4.640 -0.008 0.000 0.245 72 D C -0.872 175.168 176.300 -0.433 0.000 1.176 72 D CA 0.304 54.083 54.000 -0.368 0.000 0.996 72 D CB -0.087 40.573 40.800 -0.234 0.000 1.012 72 D HN 0.300 nan 8.370 nan 0.000 0.515 73 F N 1.426 121.187 119.950 -0.315 0.000 2.563 73 F HA 0.014 4.536 4.527 -0.007 0.000 0.363 73 F C 2.000 177.236 175.800 -0.939 0.000 1.123 73 F CA 0.190 57.822 58.000 -0.613 0.000 1.307 73 F CB 0.827 39.372 39.000 -0.758 0.000 1.115 73 F HN 0.183 nan 8.300 nan 0.000 0.592 74 S N 0.362 115.695 115.700 -0.611 0.000 3.352 74 S HA 0.408 4.873 4.470 -0.008 0.000 0.242 74 S C 0.242 174.807 174.600 -0.058 0.000 1.075 74 S CA 0.099 58.066 58.200 -0.389 0.000 1.026 74 S CB -0.589 62.507 63.200 -0.173 0.000 1.009 74 S HN 0.711 nan 8.310 nan 0.000 0.429 75 A N 2.487 125.296 122.820 -0.018 0.000 2.322 75 A HA 0.724 5.039 4.320 -0.008 0.000 0.269 75 A C -0.103 177.542 177.584 0.100 0.000 1.094 75 A CA -0.470 51.597 52.037 0.051 0.000 0.807 75 A CB 0.048 19.062 19.000 0.024 0.000 1.047 75 A HN 0.738 nan 8.150 nan 0.000 0.487 76 L N 1.519 122.743 121.223 0.002 0.000 2.578 76 L HA 0.150 4.486 4.340 -0.008 0.000 0.279 76 L C -0.196 176.577 176.870 -0.160 0.000 1.227 76 L CA 1.359 56.064 54.840 -0.224 0.000 0.900 76 L CB -0.931 40.845 42.059 -0.472 0.000 1.144 76 L HN 0.763 nan 8.230 nan 0.000 0.496 77 Y N 1.449 121.830 120.300 0.134 0.000 4.841 77 Y HA -0.257 4.288 4.550 -0.009 0.000 0.242 77 Y C 0.477 176.452 175.900 0.124 0.000 1.002 77 Y CA 0.395 58.548 58.100 0.088 0.000 2.011 77 Y CB -2.875 35.586 38.460 0.002 0.000 1.554 77 Y HN 0.627 nan 8.280 nan 0.000 0.618 78 D N 2.168 122.746 120.400 0.297 0.000 2.458 78 D HA 0.274 4.909 4.640 -0.008 0.000 0.243 78 D C 0.406 176.951 176.300 0.409 0.000 1.146 78 D CA 0.649 54.841 54.000 0.321 0.000 0.877 78 D CB 0.487 41.492 40.800 0.341 0.000 1.176 78 D HN 0.405 nan 8.370 nan 0.000 0.461 79 Q N 0.358 120.396 119.800 0.396 0.000 2.394 79 Q HA 0.808 5.143 4.340 -0.008 0.000 0.273 79 Q C -1.198 175.119 176.000 0.528 0.000 1.089 79 Q CA -1.159 54.903 55.803 0.432 0.000 0.812 79 Q CB 2.574 31.498 28.738 0.310 0.000 1.353 79 Q HN 0.447 nan 8.270 nan 0.000 0.438 80 A N 0.673 123.869 122.820 0.628 0.000 2.513 80 A HA 0.902 5.217 4.320 -0.008 0.000 0.296 80 A C -0.508 177.483 177.584 0.679 0.000 1.052 80 A CA 0.250 52.661 52.037 0.623 0.000 0.714 80 A CB 1.553 20.865 19.000 0.521 0.000 1.279 80 A HN 0.861 nan 8.150 nan 0.000 0.397 81 G N 0.452 109.639 108.800 0.645 0.000 2.600 81 G HA2 0.577 4.533 3.960 -0.008 0.000 0.103 81 G HA3 0.577 4.533 3.960 -0.008 0.000 0.103 81 G C -1.183 173.994 174.900 0.460 0.000 1.090 81 G CA 0.469 45.923 45.100 0.591 0.000 1.090 81 G HN 2.019 nan 8.290 nan 0.000 0.500 82 I N -1.893 118.930 120.570 0.422 0.000 2.957 82 I HA 0.955 5.120 4.170 -0.008 0.000 0.310 82 I C -1.066 175.266 176.117 0.359 0.000 1.063 82 I CA -1.697 59.822 61.300 0.365 0.000 1.033 82 I CB 2.092 40.352 38.000 0.433 0.000 1.230 82 I HN 0.577 nan 8.210 nan 0.000 0.447 83 F N 3.711 123.705 119.950 0.074 0.000 2.588 83 F HA 0.810 5.333 4.527 -0.007 0.000 0.310 83 F C -1.531 174.298 175.800 0.049 0.000 1.082 83 F CA -0.767 57.253 58.000 0.033 0.000 0.929 83 F CB 1.852 40.803 39.000 -0.082 0.000 1.254 83 F HN 0.416 nan 8.300 nan 0.000 0.455 84 I N 4.622 124.999 120.570 -0.323 0.000 2.497 84 I HA 0.498 4.664 4.170 -0.008 0.000 0.284 84 I C -0.148 175.965 176.117 -0.007 0.000 1.060 84 I CA -0.624 60.644 61.300 -0.055 0.000 1.071 84 I CB 1.696 39.705 38.000 0.015 0.000 1.216 84 I HN 0.728 nan 8.210 nan 0.000 0.442 85 G N 2.699 111.697 108.800 0.330 0.000 2.400 85 G HA2 0.594 4.549 3.960 -0.008 0.000 0.333 85 G HA3 0.594 4.549 3.960 -0.008 0.000 0.333 85 G C 0.299 175.574 174.900 0.625 0.000 1.143 85 G CA -0.219 45.188 45.100 0.512 0.000 0.914 85 G HN 0.712 nan 8.290 nan 0.000 0.480 86 G N -0.394 108.716 108.800 0.517 0.000 2.868 86 G HA2 0.465 4.420 3.960 -0.008 0.000 0.201 86 G HA3 0.465 4.420 3.960 -0.008 0.000 0.201 86 G C 0.627 175.671 174.900 0.240 0.000 1.130 86 G CA 1.168 46.512 45.100 0.406 0.000 0.777 86 G HN 1.164 nan 8.290 nan 0.000 0.680 87 T N -2.875 111.795 114.554 0.194 0.000 2.681 87 T HA 0.434 4.779 4.350 -0.008 0.000 0.296 87 T C 0.172 174.989 174.700 0.195 0.000 1.157 87 T CA -0.303 61.872 62.100 0.125 0.000 1.025 87 T CB 2.007 70.897 68.868 0.037 0.000 1.441 87 T HN -0.009 nan 8.240 nan 0.000 0.504 88 E N 0.404 120.605 120.200 0.003 0.000 2.427 88 E HA 0.021 4.366 4.350 -0.008 0.000 0.196 88 E C 0.977 177.735 176.600 0.263 0.000 1.028 88 E CA 1.239 57.559 56.400 -0.135 0.000 0.864 88 E CB -0.030 29.364 29.700 -0.509 0.000 0.813 88 E HN 0.791 nan 8.360 nan 0.000 0.514 89 T N -2.725 111.906 114.554 0.128 0.000 3.132 89 T HA 0.532 4.877 4.350 -0.008 0.000 0.274 89 T C 0.152 174.734 174.700 -0.197 0.000 1.011 89 T CA -0.351 61.745 62.100 -0.006 0.000 0.899 89 T CB 0.969 69.807 68.868 -0.050 0.000 1.089 89 T HN 0.035 nan 8.240 nan 0.000 0.543 90 A N 2.009 124.751 122.820 -0.130 0.000 2.679 90 A HA 0.653 4.968 4.320 -0.008 0.000 0.288 90 A C -0.839 176.647 177.584 -0.164 0.000 1.160 90 A CA -1.055 50.790 52.037 -0.319 0.000 0.763 90 A CB 0.659 19.475 19.000 -0.306 0.000 1.270 90 A HN 0.586 nan 8.150 nan 0.000 0.417 91 W N 0.849 122.004 121.300 -0.242 0.000 2.895 91 W HA 0.775 5.431 4.660 -0.007 0.000 0.377 91 W C -2.178 174.184 176.519 -0.262 0.000 1.191 91 W CA -1.039 56.152 57.345 -0.257 0.000 1.179 91 W CB 0.779 30.063 29.460 -0.293 0.000 1.469 91 W HN 0.363 nan 8.180 nan 0.000 0.577 92 I N 1.921 122.593 120.570 0.171 0.000 2.692 92 I HA 0.309 4.474 4.170 -0.008 0.000 0.293 92 I C -0.720 175.435 176.117 0.064 0.000 1.200 92 I CA -0.839 60.578 61.300 0.195 0.000 1.036 92 I CB 2.678 40.815 38.000 0.228 0.000 1.258 92 I HN 0.430 nan 8.210 nan 0.000 0.421 93 K N 4.962 125.534 120.400 0.287 0.000 2.435 93 K HA 0.993 5.308 4.320 -0.008 0.000 0.251 93 K C -1.594 175.213 176.600 0.344 0.000 0.954 93 K CA -0.760 55.704 56.287 0.294 0.000 0.820 93 K CB 3.181 35.910 32.500 0.381 0.000 1.292 93 K HN 0.646 nan 8.250 nan 0.000 0.436 94 A N 0.801 123.831 122.820 0.350 0.000 2.594 94 A HA 0.852 5.168 4.320 -0.008 0.000 0.296 94 A C -0.523 177.284 177.584 0.372 0.000 1.061 94 A CA -0.114 52.133 52.037 0.348 0.000 0.689 94 A CB 1.524 20.721 19.000 0.328 0.000 1.280 94 A HN 1.287 nan 8.150 nan 0.000 0.406 95 G N 0.147 109.138 108.800 0.317 0.000 2.368 95 G HA2 0.451 4.406 3.960 -0.008 0.000 0.269 95 G HA3 0.451 4.406 3.960 -0.008 0.000 0.269 95 G C -1.412 173.509 174.900 0.035 0.000 1.291 95 G CA -0.483 44.804 45.100 0.312 0.000 0.903 95 G HN 0.877 nan 8.290 nan 0.000 0.483 96 I N 1.040 121.521 120.570 -0.147 0.000 2.612 96 I HA 0.566 4.731 4.170 -0.008 0.000 0.295 96 I C 0.287 176.240 176.117 -0.274 0.000 1.011 96 I CA -0.005 60.981 61.300 -0.523 0.000 1.326 96 I CB 1.365 38.694 38.000 -1.119 0.000 1.427 96 I HN 0.699 nan 8.210 nan 0.000 0.537 97 E N 3.918 123.973 120.200 -0.242 0.000 2.278 97 E HA 0.305 4.650 4.350 -0.008 0.000 0.272 97 E C -1.669 174.937 176.600 0.009 0.000 0.890 97 E CA -0.550 55.843 56.400 -0.012 0.000 0.770 97 E CB 1.642 31.449 29.700 0.179 0.000 1.212 97 E HN 0.243 nan 8.360 nan 0.000 0.415 98 F N 3.456 123.324 119.950 -0.137 0.000 2.399 98 F HA 0.369 4.891 4.527 -0.007 0.000 0.342 98 F C -0.108 175.659 175.800 -0.055 0.000 1.106 98 F CA 0.181 58.122 58.000 -0.099 0.000 1.196 98 F CB 0.791 39.778 39.000 -0.021 0.000 1.163 98 F HN 0.521 nan 8.300 nan 0.000 0.547 99 N N 0.267 118.828 118.700 -0.231 0.000 2.647 99 N HA 0.351 5.086 4.740 -0.008 0.000 0.259 99 N C -0.827 174.550 175.510 -0.223 0.000 1.098 99 N CA -0.328 52.616 53.050 -0.177 0.000 0.984 99 N CB 0.635 39.117 38.487 -0.008 0.000 1.683 99 N HN 0.660 nan 8.380 nan 0.000 0.501 100 D N -0.278 120.024 120.400 -0.163 0.000 2.692 100 D HA 0.193 4.828 4.640 -0.008 0.000 0.233 100 D C 1.528 177.721 176.300 -0.180 0.000 1.172 100 D CA 2.258 56.184 54.000 -0.124 0.000 0.636 100 D CB -1.912 nan 40.800 nan 0.000 1.028 100 D HN 2.031 nan 8.370 nan 0.000 0.419 101 G N -0.905 107.750 108.800 -0.242 0.000 5.266 101 G HA2 -0.261 3.694 3.960 -0.008 0.000 0.262 101 G HA3 -0.261 3.694 3.960 -0.008 0.000 0.262 101 G C 0.805 175.298 174.900 -0.678 0.000 1.359 101 G CA 1.356 46.268 45.100 -0.312 0.000 0.955 101 G HN 1.837 nan 8.290 nan 0.000 0.754 102 Q N 4.055 123.608 119.800 -0.410 0.000 2.310 102 Q HA 0.389 4.724 4.340 -0.008 0.000 0.315 102 Q C -1.959 173.714 176.000 -0.544 0.000 1.081 102 Q CA -0.110 55.472 55.803 -0.368 0.000 0.981 102 Q CB 0.729 29.353 28.738 -0.189 0.000 1.184 102 Q HN 0.518 nan 8.270 nan 0.000 0.389 103 P HA 0.237 nan 4.420 nan 0.000 0.294 103 P C -1.231 175.982 177.300 -0.145 0.000 1.294 103 P CA -0.485 62.423 63.100 -0.321 0.000 0.827 103 P CB 1.811 33.459 31.700 -0.086 0.000 0.992 104 S N 2.196 117.805 115.700 -0.152 0.000 2.607 104 S HA 0.599 5.064 4.470 -0.008 0.000 0.303 104 S C -0.220 174.289 174.600 -0.152 0.000 1.086 104 S CA -0.572 57.582 58.200 -0.077 0.000 0.995 104 S CB 1.090 64.284 63.200 -0.010 0.000 1.084 104 S HN 0.488 nan 8.310 nan 0.000 0.507 105 I N 1.647 122.149 120.570 -0.112 0.000 2.378 105 I HA 0.782 4.948 4.170 -0.008 0.000 0.291 105 I C 0.162 176.267 176.117 -0.021 0.000 0.992 105 I CA 0.349 61.533 61.300 -0.194 0.000 1.154 105 I CB 0.751 38.548 38.000 -0.338 0.000 1.315 105 I HN 0.743 nan 8.210 nan 0.000 0.448 106 G N 4.918 113.767 108.800 0.082 0.000 2.682 106 G HA2 0.645 4.601 3.960 -0.008 0.000 0.303 106 G HA3 0.645 4.601 3.960 -0.008 0.000 0.303 106 G C -1.972 173.100 174.900 0.287 0.000 1.341 106 G CA -0.373 44.848 45.100 0.201 0.000 0.784 106 G HN 0.801 nan 8.290 nan 0.000 0.497 107 C N -0.863 118.653 119.300 0.361 0.000 3.239 107 C HA 0.772 5.227 4.460 -0.008 0.000 0.329 107 C C -1.506 173.752 174.990 0.445 0.000 1.252 107 C CA -0.317 58.921 59.018 0.365 0.000 1.323 107 C CB 0.970 28.877 27.740 0.279 0.000 1.663 107 C HN 0.844 nan 8.230 nan 0.000 0.487 108 V N 4.554 124.717 119.914 0.416 0.000 2.525 108 V HA 0.520 4.636 4.120 -0.008 0.000 0.299 108 V C -0.518 175.690 176.094 0.190 0.000 1.034 108 V CA -0.414 62.116 62.300 0.384 0.000 0.863 108 V CB 1.725 33.846 31.823 0.496 0.000 0.999 108 V HN 0.761 nan 8.190 nan 0.000 0.423 109 V N 3.941 123.874 119.914 0.032 0.000 2.347 109 V HA 0.454 4.570 4.120 -0.008 0.000 0.280 109 V C 0.253 176.130 176.094 -0.363 0.000 1.021 109 V CA -0.190 62.043 62.300 -0.112 0.000 0.847 109 V CB 1.875 33.675 31.823 -0.038 0.000 0.990 109 V HN 0.916 nan 8.190 nan 0.000 0.444 110 T N 4.287 118.429 114.554 -0.686 0.000 2.788 110 T HA 0.306 4.651 4.350 -0.008 0.000 0.296 110 T C -0.064 174.215 174.700 -0.702 0.000 1.009 110 T CA -0.321 61.218 62.100 -0.933 0.000 0.949 110 T CB 0.345 68.060 68.868 -1.922 0.000 0.946 110 T HN 0.595 nan 8.240 nan 0.000 0.453 111 N N 3.560 121.973 118.700 -0.478 0.000 2.851 111 N HA 0.267 5.003 4.740 -0.008 0.000 0.248 111 N C 0.563 175.896 175.510 -0.296 0.000 1.221 111 N CA -0.492 52.336 53.050 -0.370 0.000 0.847 111 N CB -0.441 37.873 38.487 -0.287 0.000 1.150 111 N HN 0.788 nan 8.380 nan 0.000 0.507 112 N N 1.029 119.552 118.700 -0.294 0.000 2.649 112 N HA -0.261 4.475 4.740 -0.008 0.000 0.214 112 N C -0.906 174.470 175.510 -0.223 0.000 1.042 112 N CA 1.488 54.413 53.050 -0.208 0.000 1.906 112 N CB -0.887 37.508 38.487 -0.154 0.000 0.898 112 N HN 0.571 nan 8.380 nan 0.000 0.532 113 N N -0.465 118.073 118.700 -0.270 0.000 2.225 113 N HA 0.443 5.178 4.740 -0.008 0.000 0.298 113 N C -1.631 173.636 175.510 -0.404 0.000 1.076 113 N CA -0.496 52.383 53.050 -0.284 0.000 0.792 113 N CB 2.007 40.385 38.487 -0.181 0.000 1.498 113 N HN -0.040 nan 8.380 nan 0.000 0.474 114 S N 0.781 116.149 115.700 -0.552 0.000 2.528 114 S HA 0.110 4.575 4.470 -0.008 0.000 0.277 114 S C -0.750 173.632 174.600 -0.363 0.000 1.297 114 S CA -0.135 57.646 58.200 -0.698 0.000 1.052 114 S CB 0.438 62.788 63.200 -1.416 0.000 0.917 114 S HN 0.466 nan 8.310 nan 0.000 0.492 115 D N 3.240 123.533 120.400 -0.179 0.000 2.454 115 D HA 0.263 4.898 4.640 -0.008 0.000 0.247 115 D C -0.964 175.479 176.300 0.239 0.000 1.129 115 D CA -0.641 53.384 54.000 0.042 0.000 0.877 115 D CB 0.465 41.256 40.800 -0.015 0.000 1.082 115 D HN 0.594 nan 8.370 nan 0.000 0.537 116 W N 3.596 124.986 121.300 0.151 0.000 2.627 116 W HA 0.678 5.334 4.660 -0.007 0.000 0.339 116 W C -1.308 175.318 176.519 0.179 0.000 1.058 116 W CA -1.162 56.320 57.345 0.228 0.000 1.223 116 W CB 0.620 30.345 29.460 0.441 0.000 1.389 116 W HN 0.267 nan 8.180 nan 0.000 0.541 117 S N 2.162 117.929 115.700 0.112 0.000 2.566 117 S HA 0.783 5.248 4.470 -0.008 0.000 0.298 117 S C -0.793 173.690 174.600 -0.195 0.000 1.083 117 S CA -0.576 57.536 58.200 -0.146 0.000 0.978 117 S CB 2.527 65.728 63.200 0.002 0.000 1.073 117 S HN 0.729 nan 8.310 nan 0.000 0.491 118 T N -0.203 114.159 114.554 -0.320 0.000 2.762 118 T HA 0.852 5.197 4.350 -0.008 0.000 0.301 118 T C -0.403 174.217 174.700 -0.135 0.000 1.299 118 T CA 0.158 62.121 62.100 -0.228 0.000 1.005 118 T CB 1.205 69.780 68.868 -0.489 0.000 1.377 118 T HN 1.685 nan 8.240 nan 0.000 0.504 119 G N 0.602 109.361 108.800 -0.068 0.000 2.342 119 G HA2 0.469 4.424 3.960 -0.008 0.000 0.297 119 G HA3 0.469 4.424 3.960 -0.008 0.000 0.297 119 G C -1.724 173.164 174.900 -0.019 0.000 1.313 119 G CA -0.931 44.145 45.100 -0.041 0.000 0.830 119 G HN 0.851 nan 8.290 nan 0.000 0.506 120 L N 0.293 121.511 121.223 -0.009 0.000 2.456 120 L HA 0.412 4.748 4.340 -0.008 0.000 0.272 120 L C -0.395 176.488 176.870 0.020 0.000 1.189 120 L CA -0.173 54.666 54.840 -0.002 0.000 0.846 120 L CB 0.535 42.586 42.059 -0.014 0.000 1.111 120 L HN 0.442 nan 8.230 nan 0.000 0.475 121 F N 5.650 125.516 119.950 -0.140 0.000 2.427 121 F HA 0.457 4.980 4.527 -0.007 0.000 0.348 121 F C -1.590 174.158 175.800 -0.087 0.000 1.125 121 F CA -1.990 55.895 58.000 -0.191 0.000 0.989 121 F CB 1.193 40.021 39.000 -0.287 0.000 1.165 121 F HN 0.288 nan 8.300 nan 0.000 0.442 122 P HA 0.165 nan 4.420 nan 0.000 0.220 122 P C 0.861 177.811 177.300 -0.583 0.000 1.154 122 P CA 0.549 63.371 63.100 -0.462 0.000 0.830 122 P CB 0.160 31.709 31.700 -0.252 0.000 0.803 123 G N 1.131 109.282 108.800 -1.082 0.000 2.418 123 G HA2 -0.058 3.897 3.960 -0.008 0.000 0.276 123 G HA3 -0.058 3.897 3.960 -0.008 0.000 0.276 123 G C -0.033 174.841 174.900 -0.044 0.000 1.442 123 G CA -0.245 44.549 45.100 -0.510 0.000 1.066 123 G HN 0.260 nan 8.290 nan 0.000 0.553 124 N N 1.093 119.969 118.700 0.293 0.000 2.415 124 N HA 0.211 4.946 4.740 -0.008 0.000 0.246 124 N C -0.957 174.895 175.510 0.570 0.000 1.078 124 N CA -2.272 50.996 53.050 0.364 0.000 0.942 124 N CB 1.536 40.180 38.487 0.261 0.000 1.140 124 N HN 0.024 nan 8.380 nan 0.000 0.501 125 P HA -0.104 nan 4.420 nan 0.000 0.220 125 P C 0.785 178.371 177.300 0.476 0.000 1.144 125 P CA 1.043 64.354 63.100 0.352 0.000 0.800 125 P CB 0.131 32.036 31.700 0.342 0.000 0.772 126 G N -1.481 107.542 108.800 0.371 0.000 3.284 126 G HA2 0.040 3.996 3.960 -0.008 0.000 0.236 126 G HA3 0.040 3.996 3.960 -0.008 0.000 0.236 126 G C -0.295 174.694 174.900 0.149 0.000 1.158 126 G CA 0.084 45.328 45.100 0.239 0.000 0.774 126 G HN 0.183 nan 8.290 nan 0.000 0.545 127 D N -0.321 120.231 120.400 0.252 0.000 2.296 127 D HA 0.266 4.902 4.640 -0.008 0.000 0.224 127 D C -0.883 175.508 176.300 0.152 0.000 1.324 127 D CA -0.625 53.394 54.000 0.031 0.000 0.940 127 D CB 0.247 41.038 40.800 -0.015 0.000 1.492 127 D HN 0.101 nan 8.370 nan 0.000 0.531 128 F N 0.027 119.897 119.950 -0.133 0.000 2.715 128 F HA 0.825 5.347 4.527 -0.008 0.000 0.318 128 F C -1.049 174.733 175.800 -0.029 0.000 1.141 128 F CA -0.957 57.105 58.000 0.103 0.000 0.950 128 F CB 1.385 40.582 39.000 0.329 0.000 1.374 128 F HN -0.017 nan 8.300 nan 0.000 0.477 132 V N 2.933 122.998 119.914 0.252 0.000 2.540 132 V HA 0.561 4.676 4.120 -0.008 0.000 0.302 132 V C -0.446 175.715 176.094 0.113 0.000 1.035 132 V CA -0.585 61.852 62.300 0.228 0.000 0.873 132 V CB 2.203 34.227 31.823 0.335 0.000 0.992 132 V HN 0.794 nan 8.190 nan 0.000 0.428 133 T N 2.804 117.342 114.554 -0.026 0.000 2.812 133 T HA 0.417 4.762 4.350 -0.008 0.000 0.282 133 T C -0.245 174.262 174.700 -0.321 0.000 0.990 133 T CA -0.417 61.583 62.100 -0.166 0.000 0.960 133 T CB 1.444 70.246 68.868 -0.110 0.000 0.948 133 T HN 0.624 nan 8.240 nan 0.000 0.438 134 S N 3.803 119.110 115.700 -0.655 0.000 2.542 134 S HA 0.456 4.921 4.470 -0.008 0.000 0.245 134 S C -0.579 173.702 174.600 -0.531 0.000 1.325 134 S CA -0.925 56.849 58.200 -0.710 0.000 1.176 134 S CB -0.292 62.142 63.200 -1.277 0.000 1.045 134 S HN 0.747 nan 8.310 nan 0.000 0.481 135 K N 2.853 123.081 120.400 -0.287 0.000 2.376 135 K HA 0.792 5.107 4.320 -0.008 0.000 0.257 135 K C 0.196 176.725 176.600 -0.118 0.000 0.939 135 K CA -0.569 55.607 56.287 -0.185 0.000 0.809 135 K CB 1.425 33.846 32.500 -0.133 0.000 1.121 135 K HN 0.440 nan 8.250 nan 0.000 0.425 136 S N 1.930 117.577 115.700 -0.088 0.000 4.074 136 S HA -0.187 4.278 4.470 -0.008 0.000 0.626 136 S C -0.098 174.485 174.600 -0.029 0.000 1.989 136 S CA 0.995 59.169 58.200 -0.042 0.000 4.158 136 S CB -1.259 61.925 63.200 -0.028 0.000 0.211 136 S HN 0.952 nan 8.310 nan 0.000 0.599 137 D N 1.392 121.797 120.400 0.009 0.000 2.462 137 D HA 0.386 5.021 4.640 -0.008 0.000 0.221 137 D C -0.371 175.974 176.300 0.075 0.000 1.173 137 D CA 0.243 54.287 54.000 0.072 0.000 0.831 137 D CB 0.415 41.268 40.800 0.089 0.000 1.001 137 D HN 0.193 nan 8.370 nan 0.000 0.499 138 V N 1.889 121.808 119.914 0.009 0.000 2.539 138 V HA 0.304 4.419 4.120 -0.008 0.000 0.292 138 V C 0.123 176.201 176.094 -0.028 0.000 1.045 138 V CA -0.531 61.773 62.300 0.007 0.000 0.945 138 V CB 2.489 34.304 31.823 -0.012 0.000 0.993 138 V HN 0.001 nan 8.190 nan 0.000 0.464 139 I N 4.713 125.294 120.570 0.019 0.000 2.436 139 I HA 0.522 4.687 4.170 -0.008 0.000 0.289 139 I C -0.120 176.016 176.117 0.031 0.000 1.010 139 I CA -0.435 60.869 61.300 0.007 0.000 1.098 139 I CB 1.756 39.816 38.000 0.099 0.000 1.266 139 I HN 0.645 nan 8.210 nan 0.000 0.434 140 R N 7.204 127.712 120.500 0.013 0.000 2.439 140 R HA 0.717 5.053 4.340 -0.008 0.000 0.310 140 R C -1.586 174.769 176.300 0.091 0.000 0.955 140 R CA -0.486 55.642 56.100 0.048 0.000 0.853 140 R CB 1.526 31.837 30.300 0.018 0.000 1.171 140 R HN 0.582 nan 8.270 nan 0.000 0.449 141 I N 4.333 124.989 120.570 0.143 0.000 2.406 141 I HA 0.318 4.483 4.170 -0.008 0.000 0.290 141 I C -0.412 175.858 176.117 0.254 0.000 0.999 141 I CA -0.731 60.695 61.300 0.211 0.000 1.124 141 I CB 2.132 40.275 38.000 0.238 0.000 1.289 141 I HN 0.591 nan 8.210 nan 0.000 0.441 142 Q N 5.196 125.183 119.800 0.312 0.000 2.528 142 Q HA 0.609 4.945 4.340 -0.008 0.000 0.289 142 Q C -1.562 174.775 176.000 0.562 0.000 1.091 142 Q CA -0.874 55.150 55.803 0.368 0.000 0.797 142 Q CB 3.129 32.057 28.738 0.318 0.000 1.466 142 Q HN 0.584 nan 8.270 nan 0.000 0.436 143 Y N -2.343 118.234 120.300 0.462 0.000 2.669 143 Y HA 0.880 5.425 4.550 -0.008 0.000 0.335 143 Y C -0.999 175.069 175.900 0.280 0.000 1.116 143 Y CA -1.095 57.300 58.100 0.493 0.000 1.081 143 Y CB 1.949 40.671 38.460 0.437 0.000 1.297 143 Y HN 0.557 nan 8.280 nan 0.000 0.484 144 S N 0.558 116.432 115.700 0.290 0.000 2.537 144 S HA 0.515 4.980 4.470 -0.008 0.000 0.270 144 S C -0.324 174.480 174.600 0.340 0.000 1.142 144 S CA -0.484 57.563 58.200 -0.256 0.000 0.870 144 S CB 1.036 63.325 63.200 -1.518 0.000 1.112 144 S HN 1.101 nan 8.310 nan 0.000 0.466 145 I N 0.493 121.176 120.570 0.188 0.000 4.057 145 I HA 0.493 4.658 4.170 -0.008 0.000 0.334 145 I C 0.361 176.661 176.117 0.305 0.000 1.308 145 I CA -0.005 61.517 61.300 0.369 0.000 1.125 145 I CB 0.193 38.279 38.000 0.144 0.000 1.034 145 I HN 0.528 nan 8.210 nan 0.000 0.401 146 D N -0.066 120.305 120.400 -0.048 0.000 2.525 146 D HA 0.220 4.856 4.640 -0.008 0.000 0.231 146 D C 1.520 177.360 176.300 -0.767 0.000 1.216 146 D CA 0.374 54.265 54.000 -0.182 0.000 0.813 146 D CB 0.369 41.081 40.800 -0.147 0.000 1.108 146 D HN 0.298 nan 8.370 nan 0.000 0.524 147 G N 0.732 108.649 108.800 -1.471 0.000 2.168 147 G HA2 -0.400 3.555 3.960 -0.008 0.000 0.263 147 G HA3 -0.400 3.555 3.960 -0.008 0.000 0.263 147 G C 0.959 175.398 174.900 -0.768 0.000 0.977 147 G CA 0.952 44.966 45.100 -1.809 0.000 0.659 147 G HN 0.475 nan 8.290 nan 0.000 0.533 148 K N -0.859 119.165 120.400 -0.626 0.000 2.380 148 K HA 0.129 4.444 4.320 -0.008 0.000 0.200 148 K C 0.346 176.794 176.600 -0.254 0.000 1.201 148 K CA 0.255 56.385 56.287 -0.262 0.000 0.916 148 K CB 0.372 32.761 32.500 -0.184 0.000 1.187 148 K HN 0.278 nan 8.250 nan 0.000 0.498 149 N N 0.377 118.797 118.700 -0.467 0.000 2.421 149 N HA 0.183 4.919 4.740 -0.008 0.000 0.285 149 N C -1.571 173.567 175.510 -0.620 0.000 1.027 149 N CA -0.472 52.375 53.050 -0.338 0.000 0.918 149 N CB 0.687 39.040 38.487 -0.224 0.000 1.152 149 N HN 0.098 nan 8.380 nan 0.000 0.485 150 W N 3.727 124.951 121.300 -0.127 0.000 2.374 150 W HA 0.354 5.009 4.660 -0.008 0.000 0.302 150 W C -2.152 174.264 176.519 -0.172 0.000 0.942 150 W CA -1.702 55.560 57.345 -0.138 0.000 1.666 150 W CB 0.289 29.710 29.460 -0.065 0.000 1.593 150 W HN 0.310 nan 8.180 nan 0.000 0.412 151 P HA 0.031 nan 4.420 nan 0.000 0.269 151 P C -0.288 176.981 177.300 -0.051 0.000 1.215 151 P CA -0.247 62.749 63.100 -0.174 0.000 0.780 151 P CB 1.516 33.011 31.700 -0.341 0.000 0.898 152 L N 2.751 124.003 121.223 0.049 0.000 2.417 152 L HA 0.091 4.426 4.340 -0.008 0.000 0.268 152 L C 0.951 177.935 176.870 0.190 0.000 1.158 152 L CA 0.283 55.194 54.840 0.119 0.000 0.819 152 L CB 0.221 42.336 42.059 0.092 0.000 1.112 152 L HN 0.312 nan 8.230 nan 0.000 0.458 153 L N 2.766 124.132 121.223 0.238 0.000 2.586 153 L HA 0.497 4.833 4.340 -0.008 0.000 0.204 153 L C 0.029 177.018 176.870 0.197 0.000 1.053 153 L CA 0.381 55.389 54.840 0.281 0.000 0.856 153 L CB 0.042 42.327 42.059 0.377 0.000 1.192 153 L HN 0.796 nan 8.230 nan 0.000 0.484 154 R N -0.434 120.173 120.500 0.179 0.000 2.643 154 R HA 0.647 4.982 4.340 -0.008 0.000 0.269 154 R C -2.274 174.096 176.300 0.116 0.000 1.037 154 R CA -0.407 55.778 56.100 0.141 0.000 0.894 154 R CB 1.464 31.858 30.300 0.157 0.000 1.238 154 R HN -0.025 nan 8.270 nan 0.000 0.459 155 L N 5.031 126.307 121.223 0.089 0.000 2.491 155 L HA 0.681 5.017 4.340 -0.008 0.000 0.267 155 L C -1.371 175.535 176.870 0.059 0.000 0.971 155 L CA -0.155 54.726 54.840 0.069 0.000 0.857 155 L CB 1.062 43.153 42.059 0.054 0.000 1.226 155 L HN 0.970 nan 8.230 nan 0.000 0.408 156 C N 0.304 119.643 119.300 0.065 0.000 3.311 156 C HA 0.987 5.442 4.460 -0.008 0.000 0.366 156 C C 0.192 175.222 174.990 0.067 0.000 1.694 156 C CA -0.007 59.045 59.018 0.057 0.000 1.244 156 C CB 1.615 29.390 27.740 0.058 0.000 2.038 156 C HN 0.900 nan 8.230 nan 0.000 0.436 157 T N -1.595 112.997 114.554 0.063 0.000 2.823 157 T HA 0.429 4.774 4.350 -0.008 0.000 0.279 157 T C -0.387 174.396 174.700 0.139 0.000 0.998 157 T CA -0.199 61.954 62.100 0.089 0.000 0.994 157 T CB 1.113 70.012 68.868 0.050 0.000 0.960 157 T HN 1.072 nan 8.240 nan 0.000 0.448 158 W N 5.635 126.917 121.300 -0.031 0.000 2.385 158 W HA 0.103 4.757 4.660 -0.009 0.000 0.336 158 W C -1.636 174.864 176.519 -0.033 0.000 1.351 158 W CA -1.635 55.693 57.345 -0.028 0.000 1.295 158 W CB 0.816 30.264 29.460 -0.019 0.000 1.239 158 W HN 0.666 nan 8.180 nan 0.000 0.565 159 P HA 0.085 nan 4.420 nan 0.000 0.245 159 P C 0.707 177.497 177.300 -0.850 0.000 1.203 159 P CA 0.467 63.167 63.100 -0.667 0.000 0.792 159 P CB 0.587 31.950 31.700 -0.562 0.000 0.997 160 G N 0.503 108.315 108.800 -1.647 0.000 2.630 160 G HA2 0.437 4.393 3.960 -0.008 0.000 0.223 160 G HA3 0.437 4.393 3.960 -0.008 0.000 0.223 160 G C 0.139 174.921 174.900 -0.196 0.000 1.434 160 G CA 0.370 44.964 45.100 -0.843 0.000 1.057 160 G HN 0.280 nan 8.290 nan 0.000 0.570 161 T N -3.257 111.435 114.554 0.231 0.000 2.769 161 T HA 0.389 4.734 4.350 -0.008 0.000 0.258 161 T C 1.529 176.456 174.700 0.378 0.000 1.008 161 T CA -0.450 61.803 62.100 0.255 0.000 1.021 161 T CB 0.957 69.914 68.868 0.148 0.000 1.788 161 T HN 0.155 nan 8.240 nan 0.000 0.577 162 R N 0.973 121.602 120.500 0.215 0.000 2.070 162 R HA 0.123 4.458 4.340 -0.008 0.000 0.233 162 R C 0.617 177.004 176.300 0.146 0.000 1.137 162 R CA 1.177 57.370 56.100 0.154 0.000 0.945 162 R CB -0.887 29.471 30.300 0.097 0.000 0.845 162 R HN 0.603 nan 8.270 nan 0.000 0.430 163 K N 2.154 122.649 120.400 0.157 0.000 2.402 163 K HA 0.072 4.388 4.320 -0.008 0.000 0.285 163 K C -0.218 176.502 176.600 0.201 0.000 1.054 163 K CA 0.396 56.767 56.287 0.141 0.000 1.001 163 K CB 0.476 33.058 32.500 0.136 0.000 0.946 163 K HN 0.063 nan 8.250 nan 0.000 0.473 164 R N 2.650 123.206 120.500 0.092 0.000 2.534 164 R HA 0.287 4.622 4.340 -0.008 0.000 0.301 164 R C -0.938 175.371 176.300 0.014 0.000 0.961 164 R CA -0.794 55.334 56.100 0.045 0.000 0.871 164 R CB 1.226 31.375 30.300 -0.252 0.000 1.170 164 R HN 0.419 nan 8.270 nan 0.000 0.446 165 F N 3.989 123.931 119.950 -0.014 0.000 2.391 165 F HA 0.395 4.917 4.527 -0.008 0.000 0.359 165 F C -0.568 175.135 175.800 -0.162 0.000 1.122 165 F CA -1.036 56.923 58.000 -0.068 0.000 1.120 165 F CB 0.638 39.682 39.000 0.073 0.000 1.142 165 F HN 0.397 nan 8.300 nan 0.000 0.483 166 I N 5.955 126.080 120.570 -0.741 0.000 2.404 166 I HA 0.852 5.018 4.170 -0.008 0.000 0.293 166 I C -0.286 175.246 176.117 -0.975 0.000 0.992 166 I CA -0.131 60.692 61.300 -0.795 0.000 1.149 166 I CB 1.105 38.394 38.000 -1.185 0.000 1.315 166 I HN 0.650 nan 8.210 nan 0.000 0.446 167 G N 5.531 113.903 108.800 -0.713 0.000 2.488 167 G HA2 0.526 4.481 3.960 -0.008 0.000 0.301 167 G HA3 0.526 4.481 3.960 -0.008 0.000 0.301 167 G C -1.114 173.679 174.900 -0.179 0.000 1.339 167 G CA -0.113 44.667 45.100 -0.533 0.000 0.803 167 G HN 0.941 nan 8.290 nan 0.000 0.482 171 C N 3.197 122.601 119.300 0.173 0.000 2.626 171 C HA 0.833 5.288 4.460 -0.008 0.000 0.310 171 C C 0.196 175.223 174.990 0.062 0.000 1.191 171 C CA -0.278 58.761 59.018 0.035 0.000 1.517 171 C CB 1.970 29.729 27.740 0.031 0.000 2.102 171 C HN 0.903 nan 8.230 nan 0.000 0.479 172 S N 2.389 118.080 115.700 -0.015 0.000 2.158 172 S HA 0.265 4.730 4.470 -0.008 0.000 0.160 172 S C -2.103 172.472 174.600 -0.041 0.000 1.693 172 S CA -0.424 57.781 58.200 0.009 0.000 1.251 172 S CB 0.727 63.934 63.200 0.011 0.000 1.153 172 S HN 0.597 nan 8.310 nan 0.000 0.439 173 P HA -0.064 nan 4.420 nan 0.000 0.216 173 P C 0.979 178.259 177.300 -0.033 0.000 1.150 173 P CA 1.105 64.163 63.100 -0.069 0.000 0.837 173 P CB 0.254 31.942 31.700 -0.019 0.000 0.786 174 K N -1.124 119.304 120.400 0.047 0.000 2.402 174 K HA 0.215 4.530 4.320 -0.008 0.000 0.204 174 K C 1.033 177.639 176.600 0.011 0.000 1.056 174 K CA 0.138 56.449 56.287 0.039 0.000 1.069 174 K CB 1.133 33.686 32.500 0.089 0.000 0.888 174 K HN 0.342 nan 8.250 nan 0.000 0.546 175 R N -0.864 119.637 120.500 0.002 0.000 3.132 175 R HA 0.495 4.831 4.340 -0.008 0.000 0.257 175 R C -1.068 175.225 176.300 -0.011 0.000 1.203 175 R CA -0.959 55.138 56.100 -0.004 0.000 1.008 175 R CB 1.157 31.459 30.300 0.003 0.000 1.378 175 R HN -0.157 nan 8.270 nan 0.000 0.448 176 K N -1.179 119.218 120.400 -0.005 0.000 2.527 176 K HA 0.417 4.732 4.320 -0.008 0.000 0.260 176 K C -0.414 176.190 176.600 0.007 0.000 0.937 176 K CA -0.021 56.269 56.287 0.004 0.000 0.826 176 K CB 2.004 34.505 32.500 0.002 0.000 1.359 176 K HN 0.890 nan 8.250 nan 0.000 0.434 177 G N 1.755 110.568 108.800 0.022 0.000 2.176 177 G HA2 -0.216 3.739 3.960 -0.008 0.000 0.232 177 G HA3 -0.216 3.739 3.960 -0.008 0.000 0.232 177 G C -0.343 174.543 174.900 -0.023 0.000 0.986 177 G CA 0.114 45.217 45.100 0.006 0.000 0.643 177 G HN 0.505 nan 8.290 nan 0.000 0.522 178 L N 2.424 123.635 121.223 -0.019 0.000 2.615 178 L HA 0.608 4.943 4.340 -0.008 0.000 0.271 178 L C 0.613 177.441 176.870 -0.070 0.000 1.183 178 L CA 0.610 55.411 54.840 -0.065 0.000 0.933 178 L CB 0.848 42.884 42.059 -0.038 0.000 1.199 178 L HN 0.263 nan 8.230 nan 0.000 0.487 179 S N 4.624 120.248 115.700 -0.127 0.000 2.422 179 S HA 0.808 5.274 4.470 -0.008 0.000 0.298 179 S C -0.252 174.226 174.600 -0.204 0.000 1.118 179 S CA -0.253 57.874 58.200 -0.121 0.000 1.083 179 S CB 0.345 63.473 63.200 -0.120 0.000 0.971 179 S HN 0.988 nan 8.310 nan 0.000 0.478 180 A N 4.414 127.127 122.820 -0.177 0.000 2.318 180 A HA 0.599 4.914 4.320 -0.008 0.000 0.317 180 A C -0.357 176.926 177.584 -0.501 0.000 1.159 180 A CA -0.698 51.108 52.037 -0.385 0.000 0.799 180 A CB 0.853 19.662 19.000 -0.318 0.000 1.194 180 A HN 0.818 nan 8.150 nan 0.000 0.479 181 E N 2.400 122.236 120.200 -0.608 0.000 2.156 181 E HA 0.560 4.905 4.350 -0.008 0.000 0.279 181 E C -1.740 174.444 176.600 -0.693 0.000 0.965 181 E CA -0.352 55.771 56.400 -0.461 0.000 0.789 181 E CB 0.706 30.243 29.700 -0.272 0.000 1.098 181 E HN 0.477 nan 8.360 nan 0.000 0.397 182 F N 2.710 122.618 119.950 -0.070 0.000 2.449 182 F HA 0.325 4.847 4.527 -0.009 0.000 0.342 182 F C 0.520 176.280 175.800 -0.068 0.000 1.127 182 F CA -0.412 57.545 58.000 -0.072 0.000 0.975 182 F CB 1.926 40.925 39.000 -0.002 0.000 1.146 182 F HN 0.320 nan 8.300 nan 0.000 0.444 183 T N -1.854 112.720 114.554 0.034 0.000 2.831 183 T HA 0.464 4.809 4.350 -0.008 0.000 0.287 183 T C -0.175 174.540 174.700 0.025 0.000 1.070 183 T CA -1.088 61.022 62.100 0.016 0.000 1.010 183 T CB 1.621 70.470 68.868 -0.032 0.000 1.264 183 T HN 0.610 nan 8.240 nan 0.000 0.532 184 E N -0.100 120.126 120.200 0.043 0.000 2.328 184 E HA -0.161 4.184 4.350 -0.008 0.000 0.233 184 E C -0.520 176.102 176.600 0.036 0.000 1.219 184 E CA 0.107 56.551 56.400 0.075 0.000 0.717 184 E CB -1.498 28.303 29.700 0.169 0.000 1.210 184 E HN 0.544 nan 8.360 nan 0.000 0.381 185 I N 1.195 121.763 120.570 -0.003 0.000 2.556 185 I HA 0.103 4.268 4.170 -0.008 0.000 0.284 185 I C 0.562 176.622 176.117 -0.096 0.000 1.114 185 I CA 0.303 61.547 61.300 -0.093 0.000 1.418 185 I CB 0.378 38.366 38.000 -0.020 0.000 1.394 185 I HN 0.084 nan 8.210 nan 0.000 0.552 186 L N 7.629 128.733 121.223 -0.199 0.000 2.406 186 L HA 0.464 4.799 4.340 -0.008 0.000 0.272 186 L C -1.117 175.703 176.870 -0.082 0.000 0.980 186 L CA -0.661 54.115 54.840 -0.107 0.000 0.831 186 L CB 2.207 44.217 42.059 -0.082 0.000 1.253 186 L HN 0.408 nan 8.230 nan 0.000 0.406 187 L N 4.120 125.362 121.223 0.032 0.000 2.388 187 L HA 0.599 4.934 4.340 -0.008 0.000 0.267 187 L C -0.042 176.867 176.870 0.065 0.000 0.995 187 L CA 0.193 55.109 54.840 0.126 0.000 0.864 187 L CB 1.601 43.744 42.059 0.140 0.000 1.216 187 L HN 0.677 nan 8.230 nan 0.000 0.430 188 T N 0.239 114.846 114.554 0.088 0.000 2.926 188 T HA 0.853 5.198 4.350 -0.008 0.000 0.289 188 T C -0.274 174.484 174.700 0.097 0.000 1.054 188 T CA -0.547 61.590 62.100 0.060 0.000 1.015 188 T CB 2.005 70.889 68.868 0.027 0.000 1.167 188 T HN 0.555 nan 8.240 nan 0.000 0.526 189 T N 1.063 115.651 114.554 0.057 0.000 2.923 189 T HA 0.657 5.002 4.350 -0.008 0.000 0.311 189 T C -2.487 172.224 174.700 0.019 0.000 1.183 189 T CA -1.061 61.071 62.100 0.054 0.000 1.020 189 T CB 0.998 69.900 68.868 0.057 0.000 1.165 189 T HN 0.907 nan 8.240 nan 0.000 0.482 190 P HA 0.000 nan 4.420 nan 0.000 0.216 190 P CA 0.000 63.097 63.100 -0.006 0.000 0.800 190 P CB 0.000 31.691 31.700 -0.015 0.000 0.726