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 2z3b_1_C DATA FIRST_RESID 1 DATA SEQUENCE SSFHATTIFA VQHKGRSAMS GDGQVTFGQA VVMKHTARKV RKLFNGKVLA DATA SEQUENCE GFAGSVADAF TLFEKFEAKL EEYNGNLKRA AVELAKEWRS DKVLRKLEAM DATA SEQUENCE LIVMNQDTLL LVSGTGEVIE PDDGILAIGS GGNYALAAGR ALKKHAGESM DATA SEQUENCE SASEIARAAL ETAGEICVYT NDQIILEELE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.565 174.600 -0.058 0.000 1.055 1 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1 S CB 0.000 63.259 63.200 0.099 0.000 0.593 2 S N 2.367 118.029 115.700 -0.062 0.000 2.507 2 S HA 0.171 4.641 4.470 -0.000 0.000 0.235 2 S C 0.254 174.675 174.600 -0.298 0.000 0.988 2 S CA 0.716 58.767 58.200 -0.249 0.000 0.944 2 S CB -0.411 62.607 63.200 -0.302 0.000 0.762 2 S HN 0.556 nan 8.310 nan 0.000 0.526 3 F N 2.012 121.990 119.950 0.047 0.000 2.427 3 F HA 0.254 4.781 4.527 -0.000 0.000 0.352 3 F C 1.170 176.904 175.800 -0.111 0.000 1.100 3 F CA -0.641 57.388 58.000 0.049 0.000 1.191 3 F CB 0.477 39.531 39.000 0.090 0.000 1.128 3 F HN 0.111 nan 8.300 nan 0.000 0.533 4 H N 2.032 121.173 119.070 0.118 0.000 2.610 4 H HA 0.384 4.940 4.556 -0.000 0.000 0.336 4 H C 0.128 175.463 175.328 0.012 0.000 1.087 4 H CA -0.511 55.516 56.048 -0.036 0.000 1.405 4 H CB 1.332 30.988 29.762 -0.176 0.000 1.460 4 H HN 0.787 nan 8.280 nan 0.000 0.538 5 A N 3.303 126.160 122.820 0.061 0.000 2.547 5 A HA 0.110 4.429 4.320 -0.000 0.000 0.233 5 A C 1.044 178.655 177.584 0.044 0.000 1.067 5 A CA 0.185 52.222 52.037 0.000 0.000 0.763 5 A CB -0.090 18.873 19.000 -0.062 0.000 1.007 5 A HN 0.817 nan 8.150 nan 0.000 0.506 6 T N -0.527 114.036 114.554 0.016 0.000 2.793 6 T HA 0.604 4.954 4.350 -0.000 0.000 0.299 6 T C 0.151 174.871 174.700 0.033 0.000 1.038 6 T CA -0.062 62.063 62.100 0.042 0.000 0.948 6 T CB 0.601 69.488 68.868 0.032 0.000 1.231 6 T HN 0.609 nan 8.240 nan 0.000 0.538 7 T N 0.786 115.373 114.554 0.055 0.000 2.848 7 T HA 0.650 4.999 4.350 -0.000 0.000 0.285 7 T C -0.644 174.106 174.700 0.083 0.000 0.995 7 T CA -0.533 61.609 62.100 0.071 0.000 0.970 7 T CB 0.505 69.430 68.868 0.095 0.000 0.976 7 T HN 0.552 nan 8.240 nan 0.000 0.441 8 I N 3.008 123.633 120.570 0.092 0.000 2.582 8 I HA 0.625 4.795 4.170 -0.000 0.000 0.292 8 I C -1.254 174.967 176.117 0.173 0.000 1.066 8 I CA -1.042 60.327 61.300 0.116 0.000 1.053 8 I CB 2.240 40.284 38.000 0.073 0.000 1.241 8 I HN 0.588 nan 8.210 nan 0.000 0.421 9 F N 5.186 125.151 119.950 0.025 0.000 2.576 9 F HA 0.862 5.388 4.527 -0.000 0.000 0.313 9 F C -1.033 174.781 175.800 0.023 0.000 1.078 9 F CA -0.348 57.665 58.000 0.021 0.000 0.921 9 F CB 1.791 40.804 39.000 0.022 0.000 1.232 9 F HN 0.487 nan 8.300 nan 0.000 0.459 10 A N 4.256 126.634 122.820 -0.738 0.000 2.515 10 A HA 0.827 5.147 4.320 -0.000 0.000 0.298 10 A C -2.075 175.192 177.584 -0.529 0.000 1.059 10 A CA -0.666 51.139 52.037 -0.388 0.000 0.698 10 A CB 1.775 20.659 19.000 -0.193 0.000 1.289 10 A HN 1.389 nan 8.150 nan 0.000 0.404 11 V N 1.501 121.309 119.914 -0.177 0.000 3.023 11 V HA 0.517 4.636 4.120 -0.000 0.000 0.294 11 V C -1.708 174.407 176.094 0.034 0.000 1.324 11 V CA -0.375 61.880 62.300 -0.074 0.000 0.979 11 V CB 2.178 34.048 31.823 0.079 0.000 1.093 11 V HN 1.011 nan 8.190 nan 0.000 0.434 12 Q N 4.045 123.874 119.800 0.048 0.000 2.316 12 Q HA 0.622 4.962 4.340 -0.000 0.000 0.264 12 Q C -1.632 174.466 176.000 0.163 0.000 0.987 12 Q CA -0.642 55.210 55.803 0.082 0.000 0.852 12 Q CB 2.207 30.971 28.738 0.043 0.000 1.287 12 Q HN 0.822 nan 8.270 nan 0.000 0.448 13 H N 2.281 121.367 119.070 0.028 0.000 3.278 13 H HA 0.138 4.694 4.556 -0.000 0.000 0.326 13 H C -1.277 174.067 175.328 0.026 0.000 1.113 13 H CA -0.490 55.576 56.048 0.030 0.000 1.553 13 H CB 0.385 30.174 29.762 0.045 0.000 1.997 13 H HN 0.614 nan 8.280 nan 0.000 0.456 14 K N 3.824 124.046 120.400 -0.298 0.000 3.150 14 K HA -0.192 4.127 4.320 -0.000 0.000 0.267 14 K C 0.768 177.311 176.600 -0.095 0.000 1.028 14 K CA 0.970 57.110 56.287 -0.245 0.000 0.753 14 K CB -1.676 30.607 32.500 -0.362 0.000 1.288 14 K HN 1.241 nan 8.250 nan 0.000 0.473 15 G N -0.160 108.612 108.800 -0.046 0.000 2.159 15 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.256 15 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.256 15 G C -0.130 174.775 174.900 0.009 0.000 0.977 15 G CA 0.424 45.516 45.100 -0.014 0.000 0.652 15 G HN 0.284 nan 8.290 nan 0.000 0.531 16 R N -0.016 120.498 120.500 0.024 0.000 2.670 16 R HA 0.696 5.036 4.340 -0.000 0.000 0.289 16 R C -0.916 175.425 176.300 0.068 0.000 0.965 16 R CA -0.492 55.638 56.100 0.049 0.000 0.899 16 R CB 1.939 32.279 30.300 0.067 0.000 1.173 16 R HN 0.138 nan 8.270 nan 0.000 0.456 17 S N 0.721 116.458 115.700 0.061 0.000 2.519 17 S HA 0.754 5.223 4.470 -0.000 0.000 0.309 17 S C -0.927 173.712 174.600 0.066 0.000 1.100 17 S CA -0.603 57.633 58.200 0.060 0.000 1.059 17 S CB 1.916 65.143 63.200 0.046 0.000 1.008 17 S HN 0.721 nan 8.310 nan 0.000 0.478 18 A N 2.959 125.826 122.820 0.078 0.000 2.515 18 A HA 0.925 5.245 4.320 -0.000 0.000 0.296 18 A C -1.101 176.540 177.584 0.095 0.000 1.094 18 A CA -0.773 51.316 52.037 0.088 0.000 0.718 18 A CB 1.702 20.767 19.000 0.108 0.000 1.307 18 A HN 0.797 nan 8.150 nan 0.000 0.408 19 M N 1.860 121.521 119.600 0.101 0.000 2.238 19 M HA 0.505 4.985 4.480 -0.000 0.000 0.278 19 M C -0.726 175.651 176.300 0.129 0.000 1.040 19 M CA -0.073 55.292 55.300 0.108 0.000 0.969 19 M CB 1.872 34.509 32.600 0.061 0.000 1.694 19 M HN 0.979 nan 8.290 nan 0.000 0.472 20 S N 2.854 118.665 115.700 0.185 0.000 2.607 20 S HA 1.057 5.527 4.470 -0.000 0.000 0.303 20 S C -0.352 174.330 174.600 0.137 0.000 1.086 20 S CA -0.481 57.805 58.200 0.143 0.000 0.995 20 S CB 2.104 65.381 63.200 0.129 0.000 1.084 20 S HN 1.017 nan 8.310 nan 0.000 0.507 21 G N 0.755 109.614 108.800 0.098 0.000 2.732 21 G HA2 0.501 4.461 3.960 -0.000 0.000 0.296 21 G HA3 0.501 4.461 3.960 -0.000 0.000 0.296 21 G C -1.513 173.429 174.900 0.069 0.000 1.448 21 G CA -0.745 44.408 45.100 0.088 0.000 0.911 21 G HN 0.834 nan 8.290 nan 0.000 0.528 22 D N -0.464 119.976 120.400 0.067 0.000 2.506 22 D HA 0.553 5.193 4.640 -0.000 0.000 0.272 22 D C 0.897 177.234 176.300 0.062 0.000 1.214 22 D CA -0.072 53.965 54.000 0.061 0.000 1.067 22 D CB 1.759 42.596 40.800 0.063 0.000 1.117 22 D HN 0.693 nan 8.370 nan 0.000 0.578 23 G N -1.296 107.545 108.800 0.067 0.000 3.596 23 G HA2 0.006 3.966 3.960 -0.000 0.000 0.274 23 G HA3 0.006 3.966 3.960 -0.000 0.000 0.274 23 G C 0.241 175.178 174.900 0.061 0.000 1.007 23 G CA -0.304 44.835 45.100 0.064 0.000 0.825 23 G HN 0.489 nan 8.290 nan 0.000 0.508 24 Q N 1.412 121.254 119.800 0.071 0.000 2.307 24 Q HA 0.403 4.742 4.340 -0.000 0.000 0.259 24 Q C -0.943 175.104 176.000 0.078 0.000 0.998 24 Q CA -0.133 55.710 55.803 0.067 0.000 0.923 24 Q CB 1.158 29.950 28.738 0.090 0.000 1.196 24 Q HN 0.004 nan 8.270 nan 0.000 0.416 25 V N 4.840 124.790 119.914 0.059 0.000 2.311 25 V HA 0.270 4.390 4.120 -0.000 0.000 0.275 25 V C -0.128 176.099 176.094 0.221 0.000 1.022 25 V CA -0.485 61.895 62.300 0.133 0.000 0.830 25 V CB 1.359 33.228 31.823 0.077 0.000 1.012 25 V HN 0.774 nan 8.190 nan 0.000 0.452 26 T N 5.974 120.712 114.554 0.308 0.000 2.824 26 T HA 0.557 4.907 4.350 -0.000 0.000 0.280 26 T C -0.739 174.201 174.700 0.400 0.000 0.995 26 T CA -0.176 62.118 62.100 0.325 0.000 1.009 26 T CB 1.136 70.193 68.868 0.315 0.000 0.955 26 T HN 0.427 nan 8.240 nan 0.000 0.452 27 F N 2.774 122.764 119.950 0.066 0.000 2.458 27 F HA 0.633 5.160 4.527 -0.000 0.000 0.336 27 F C 0.691 176.416 175.800 -0.125 0.000 1.114 27 F CA 0.120 57.953 58.000 -0.277 0.000 0.987 27 F CB 0.448 39.184 39.000 -0.440 0.000 1.130 27 F HN 0.934 nan 8.300 nan 0.000 0.458 28 G N 5.132 113.422 108.800 -0.849 0.000 2.645 28 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.239 28 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.239 28 G C 0.530 175.355 174.900 -0.124 0.000 1.331 28 G CA 0.139 44.862 45.100 -0.629 0.000 0.890 28 G HN 0.697 nan 8.290 nan 0.000 0.572 29 Q N -0.897 118.870 119.800 -0.055 0.000 2.112 29 Q HA -0.063 4.277 4.340 -0.000 0.000 0.206 29 Q C 2.592 178.713 176.000 0.202 0.000 0.987 29 Q CA 3.174 59.054 55.803 0.129 0.000 0.858 29 Q CB -0.239 28.526 28.738 0.045 0.000 0.905 29 Q HN 1.438 nan 8.270 nan 0.000 0.420 30 A N -1.234 121.641 122.820 0.092 0.000 2.664 30 A HA 0.234 4.554 4.320 -0.000 0.000 0.222 30 A C -0.032 177.593 177.584 0.068 0.000 1.320 30 A CA -0.253 51.826 52.037 0.069 0.000 1.029 30 A CB 1.068 20.079 19.000 0.019 0.000 1.318 30 A HN 0.046 nan 8.150 nan 0.000 0.589 31 V N 1.764 121.730 119.914 0.087 0.000 2.350 31 V HA 0.329 4.449 4.120 -0.000 0.000 0.276 31 V C -0.160 176.020 176.094 0.144 0.000 1.028 31 V CA -0.522 61.844 62.300 0.111 0.000 0.860 31 V CB 1.398 33.303 31.823 0.136 0.000 0.990 31 V HN 0.127 nan 8.190 nan 0.000 0.453 32 V N 6.939 126.912 119.914 0.098 0.000 2.455 32 V HA 0.195 4.314 4.120 -0.000 0.000 0.273 32 V C 0.954 177.047 176.094 -0.003 0.000 1.045 32 V CA -0.044 62.282 62.300 0.044 0.000 0.976 32 V CB 1.333 33.151 31.823 -0.009 0.000 0.993 32 V HN 0.812 nan 8.190 nan 0.000 0.475 33 M N 3.317 122.927 119.600 0.017 0.000 2.534 33 M HA 0.260 4.740 4.480 -0.000 0.000 0.263 33 M C 0.610 176.851 176.300 -0.098 0.000 1.152 33 M CA 0.807 56.117 55.300 0.017 0.000 1.145 33 M CB -0.052 32.631 32.600 0.138 0.000 1.333 33 M HN 0.565 nan 8.290 nan 0.000 0.477 34 K N -0.204 120.079 120.400 -0.195 0.000 2.502 34 K HA 0.303 4.622 4.320 -0.000 0.000 0.257 34 K C 0.016 176.397 176.600 -0.365 0.000 0.938 34 K CA -0.406 55.750 56.287 -0.218 0.000 0.819 34 K CB 1.910 34.372 32.500 -0.062 0.000 1.333 34 K HN 0.052 nan 8.250 nan 0.000 0.434 35 H N 0.437 119.538 119.070 0.051 0.000 2.604 35 H HA 0.035 4.591 4.556 -0.000 0.000 0.273 35 H C 0.583 175.935 175.328 0.040 0.000 0.971 35 H CA 0.992 57.068 56.048 0.046 0.000 1.249 35 H CB 0.976 30.760 29.762 0.037 0.000 1.449 35 H HN 0.674 nan 8.280 nan 0.000 0.512 36 T N -1.102 113.532 114.554 0.133 0.000 3.248 36 T HA 0.589 4.939 4.350 -0.000 0.000 0.271 36 T C 0.710 175.445 174.700 0.059 0.000 1.005 36 T CA -0.309 61.846 62.100 0.092 0.000 0.902 36 T CB -0.141 68.779 68.868 0.086 0.000 1.102 36 T HN 0.292 nan 8.240 nan 0.000 0.548 37 A N 1.792 124.637 122.820 0.042 0.000 2.507 37 A HA 0.495 4.815 4.320 -0.000 0.000 0.235 37 A C 0.560 178.165 177.584 0.035 0.000 1.070 37 A CA -0.505 51.546 52.037 0.024 0.000 0.768 37 A CB 0.143 19.143 19.000 0.001 0.000 1.011 37 A HN 0.676 nan 8.150 nan 0.000 0.502 38 R N 1.483 122.002 120.500 0.032 0.000 2.275 38 R HA 0.359 4.699 4.340 -0.000 0.000 0.326 38 R C -0.569 175.763 176.300 0.054 0.000 0.973 38 R CA -0.551 55.579 56.100 0.049 0.000 0.854 38 R CB 0.466 30.801 30.300 0.058 0.000 1.156 38 R HN 0.624 nan 8.270 nan 0.000 0.487 39 K N 3.158 123.599 120.400 0.069 0.000 2.438 39 K HA 0.211 4.531 4.320 -0.000 0.000 0.205 39 K C -0.629 176.062 176.600 0.152 0.000 1.033 39 K CA -0.014 56.329 56.287 0.094 0.000 1.089 39 K CB 1.451 33.983 32.500 0.054 0.000 0.857 39 K HN 0.307 nan 8.250 nan 0.000 0.522 40 V N 1.032 121.019 119.914 0.121 0.000 2.656 40 V HA 0.492 4.611 4.120 -0.000 0.000 0.307 40 V C -0.273 175.864 176.094 0.070 0.000 1.051 40 V CA -0.814 61.546 62.300 0.100 0.000 0.893 40 V CB 2.520 34.391 31.823 0.079 0.000 0.999 40 V HN 0.115 nan 8.190 nan 0.000 0.426 41 R N 2.285 122.790 120.500 0.007 0.000 2.766 41 R HA 0.606 4.946 4.340 -0.000 0.000 0.270 41 R C -1.362 174.890 176.300 -0.080 0.000 1.035 41 R CA -1.059 55.025 56.100 -0.027 0.000 0.911 41 R CB 2.595 32.877 30.300 -0.029 0.000 1.243 41 R HN 0.568 nan 8.270 nan 0.000 0.460 42 K N 1.142 121.514 120.400 -0.047 0.000 2.207 42 K HA 0.519 4.838 4.320 -0.000 0.000 0.255 42 K C -1.161 175.417 176.600 -0.036 0.000 0.941 42 K CA -0.792 55.477 56.287 -0.029 0.000 0.825 42 K CB 1.393 33.899 32.500 0.009 0.000 1.119 42 K HN 0.058 nan 8.250 nan 0.000 0.430 43 L N 1.731 122.953 121.223 -0.002 0.000 2.309 43 L HA 0.463 4.803 4.340 -0.000 0.000 0.261 43 L C -0.312 176.668 176.870 0.184 0.000 1.021 43 L CA -0.505 54.370 54.840 0.059 0.000 0.823 43 L CB 0.483 42.568 42.059 0.044 0.000 1.366 43 L HN 0.666 nan 8.230 nan 0.000 0.423 44 F N 3.216 123.155 119.950 -0.019 0.000 2.985 44 F HA -0.278 4.248 4.527 -0.001 0.000 0.303 44 F C 0.857 176.647 175.800 -0.017 0.000 0.976 44 F CA 0.607 58.591 58.000 -0.026 0.000 1.013 44 F CB -1.168 37.809 39.000 -0.039 0.000 1.060 44 F HN 0.830 nan 8.300 nan 0.000 0.780 45 N N -0.292 118.378 118.700 -0.049 0.000 2.721 45 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 45 N C 1.037 176.517 175.510 -0.050 0.000 1.072 45 N CA 1.201 54.196 53.050 -0.091 0.000 0.710 45 N CB -1.340 37.031 38.487 -0.193 0.000 0.993 45 N HN 1.657 nan 8.380 nan 0.000 0.547 46 G N -0.470 108.333 108.800 0.005 0.000 2.136 46 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.242 46 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.242 46 G C 0.692 175.611 174.900 0.032 0.000 0.989 46 G CA 0.867 45.977 45.100 0.017 0.000 0.682 46 G HN 0.526 nan 8.290 nan 0.000 0.522 47 K N -0.724 119.712 120.400 0.060 0.000 2.356 47 K HA 0.421 4.741 4.320 -0.000 0.000 0.195 47 K C 0.968 177.647 176.600 0.132 0.000 1.037 47 K CA 1.012 57.355 56.287 0.094 0.000 1.014 47 K CB 0.862 33.436 32.500 0.123 0.000 0.815 47 K HN 0.904 nan 8.250 nan 0.000 0.507 48 V N -1.308 118.690 119.914 0.139 0.000 2.841 48 V HA 0.479 4.598 4.120 -0.000 0.000 0.310 48 V C -1.115 175.017 176.094 0.065 0.000 1.090 48 V CA -1.155 61.220 62.300 0.124 0.000 0.930 48 V CB 1.693 33.628 31.823 0.185 0.000 1.014 48 V HN -0.075 nan 8.190 nan 0.000 0.425 49 L N 4.576 125.825 121.223 0.043 0.000 2.275 49 L HA 0.903 5.243 4.340 -0.000 0.000 0.288 49 L C 0.401 177.251 176.870 -0.032 0.000 1.046 49 L CA -0.383 54.459 54.840 0.002 0.000 0.805 49 L CB 1.567 43.637 42.059 0.019 0.000 1.193 49 L HN 1.016 nan 8.230 nan 0.000 0.426 50 A N 2.300 125.052 122.820 -0.114 0.000 2.371 50 A HA 0.857 5.177 4.320 -0.000 0.000 0.311 50 A C -0.249 177.329 177.584 -0.011 0.000 1.068 50 A CA -0.442 51.507 52.037 -0.148 0.000 0.744 50 A CB 1.747 20.475 19.000 -0.452 0.000 1.239 50 A HN 0.735 nan 8.150 nan 0.000 0.435 51 G N 0.470 109.350 108.800 0.134 0.000 2.702 51 G HA2 0.571 4.531 3.960 -0.000 0.000 0.295 51 G HA3 0.571 4.531 3.960 -0.000 0.000 0.295 51 G C -1.578 173.513 174.900 0.319 0.000 1.446 51 G CA -0.278 44.950 45.100 0.214 0.000 0.983 51 G HN 0.711 nan 8.290 nan 0.000 0.520 52 F N 2.954 123.012 119.950 0.179 0.000 2.547 52 F HA 0.615 5.141 4.527 -0.000 0.000 0.316 52 F C 0.621 176.424 175.800 0.004 0.000 1.121 52 F CA -0.942 57.088 58.000 0.051 0.000 0.911 52 F CB 2.540 41.471 39.000 -0.116 0.000 1.179 52 F HN 0.532 nan 8.300 nan 0.000 0.443 53 A N 3.871 126.310 122.820 -0.635 0.000 2.308 53 A HA 0.459 4.779 4.320 -0.000 0.000 0.217 53 A C 1.121 178.431 177.584 -0.456 0.000 1.216 53 A CA 0.591 52.388 52.037 -0.400 0.000 0.864 53 A CB -0.840 17.993 19.000 -0.277 0.000 0.902 53 A HN 0.868 nan 8.150 nan 0.000 0.499 54 G N -0.032 108.271 108.800 -0.829 0.000 2.666 54 G HA2 0.390 4.350 3.960 -0.000 0.000 0.207 54 G HA3 0.390 4.350 3.960 -0.000 0.000 0.207 54 G C 0.572 175.461 174.900 -0.019 0.000 1.481 54 G CA 0.473 45.395 45.100 -0.296 0.000 1.071 54 G HN 0.680 nan 8.290 nan 0.000 0.572 55 S N -1.288 114.460 115.700 0.080 0.000 2.632 55 S HA 0.220 4.689 4.470 -0.000 0.000 0.267 55 S C 1.584 176.130 174.600 -0.090 0.000 1.276 55 S CA 0.138 58.314 58.200 -0.040 0.000 0.998 55 S CB 1.465 64.636 63.200 -0.048 0.000 0.953 55 S HN 1.411 nan 8.310 nan 0.000 0.547 56 V N -0.364 119.435 119.914 -0.191 0.000 2.548 56 V HA 0.094 4.213 4.120 -0.000 0.000 0.249 56 V C 2.457 178.357 176.094 -0.323 0.000 1.055 56 V CA 1.689 63.767 62.300 -0.369 0.000 1.065 56 V CB -1.721 29.877 31.823 -0.376 0.000 0.681 56 V HN 1.027 nan 8.190 nan 0.000 0.462 57 A N 0.686 123.434 122.820 -0.121 0.000 1.933 57 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 57 A C 1.938 179.444 177.584 -0.131 0.000 1.175 57 A CA 2.039 54.053 52.037 -0.037 0.000 0.628 57 A CB -0.787 18.205 19.000 -0.014 0.000 0.814 57 A HN 0.633 nan 8.150 nan 0.000 0.444 58 D N 0.032 120.319 120.400 -0.188 0.000 2.149 58 D HA 0.038 4.678 4.640 -0.000 0.000 0.201 58 D C 2.226 178.076 176.300 -0.751 0.000 0.972 58 D CA 1.289 55.084 54.000 -0.341 0.000 0.835 58 D CB -0.466 40.242 40.800 -0.154 0.000 0.966 58 D HN 0.420 nan 8.370 nan 0.000 0.476 59 A N 0.857 123.223 122.820 -0.757 0.000 1.877 59 A HA -0.175 4.145 4.320 -0.000 0.000 0.216 59 A C 1.979 178.827 177.584 -1.227 0.000 1.186 59 A CA 1.054 52.359 52.037 -1.220 0.000 0.620 59 A CB -0.907 17.549 19.000 -0.907 0.000 0.822 59 A HN 0.080 nan 8.150 nan 0.000 0.443 60 F N 0.817 120.425 119.950 -0.570 0.000 2.186 60 F HA -0.095 4.432 4.527 -0.000 0.000 0.299 60 F C 2.771 178.425 175.800 -0.243 0.000 1.090 60 F CA 1.472 59.301 58.000 -0.285 0.000 1.307 60 F CB -1.354 37.564 39.000 -0.137 0.000 1.019 60 F HN 0.154 nan 8.300 nan 0.000 0.489 61 T N 0.594 115.088 114.554 -0.101 0.000 2.708 61 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 61 T C 2.318 176.890 174.700 -0.213 0.000 1.037 61 T CA 1.259 63.272 62.100 -0.145 0.000 1.146 61 T CB -0.539 68.213 68.868 -0.194 0.000 0.865 61 T HN 0.164 nan 8.240 nan 0.000 0.435 62 L N -0.396 120.569 121.223 -0.431 0.000 2.109 62 L HA 0.011 4.351 4.340 -0.000 0.000 0.207 62 L C 2.363 179.204 176.870 -0.048 0.000 1.086 62 L CA 0.871 55.441 54.840 -0.450 0.000 0.760 62 L CB -0.428 41.093 42.059 -0.897 0.000 0.910 62 L HN 0.192 nan 8.230 nan 0.000 0.437 63 F N 0.724 120.610 119.950 -0.107 0.000 2.084 63 F HA -0.162 4.365 4.527 -0.001 0.000 0.296 63 F C 2.547 178.398 175.800 0.085 0.000 1.111 63 F CA 0.920 58.948 58.000 0.047 0.000 1.224 63 F CB -0.999 38.063 39.000 0.104 0.000 0.991 63 F HN 0.101 nan 8.300 nan 0.000 0.471 64 E N 0.245 120.590 120.200 0.242 0.000 2.070 64 E HA -0.253 4.096 4.350 -0.000 0.000 0.197 64 E C 2.149 178.800 176.600 0.086 0.000 1.004 64 E CA 1.678 58.152 56.400 0.124 0.000 0.805 64 E CB -0.225 29.509 29.700 0.056 0.000 0.744 64 E HN 0.337 nan 8.360 nan 0.000 0.451 65 K N -0.146 120.294 120.400 0.066 0.000 2.097 65 K HA -0.133 4.187 4.320 -0.000 0.000 0.206 65 K C 1.890 178.554 176.600 0.106 0.000 1.049 65 K CA 1.028 57.346 56.287 0.051 0.000 0.933 65 K CB -0.148 32.354 32.500 0.003 0.000 0.717 65 K HN 0.117 nan 8.250 nan 0.000 0.442 66 F N 1.426 121.372 119.950 -0.007 0.000 2.293 66 F HA -0.123 4.404 4.527 -0.000 0.000 0.297 66 F C 2.170 177.942 175.800 -0.046 0.000 1.089 66 F CA 0.956 58.949 58.000 -0.012 0.000 1.377 66 F CB 0.257 39.264 39.000 0.011 0.000 1.051 66 F HN -0.028 nan 8.300 nan 0.000 0.511 67 E N 0.662 120.823 120.200 -0.066 0.000 2.047 67 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 67 E C 2.202 178.705 176.600 -0.162 0.000 0.987 67 E CA 1.401 57.717 56.400 -0.140 0.000 0.799 67 E CB -0.363 29.358 29.700 0.035 0.000 0.752 67 E HN 0.392 nan 8.360 nan 0.000 0.449 68 A N 0.736 123.510 122.820 -0.076 0.000 1.972 68 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 68 A C 1.900 179.428 177.584 -0.092 0.000 1.169 68 A CA 1.465 53.465 52.037 -0.061 0.000 0.635 68 A CB -0.341 18.645 19.000 -0.023 0.000 0.810 68 A HN 0.062 nan 8.150 nan 0.000 0.446 69 K N -0.345 119.993 120.400 -0.103 0.000 2.167 69 K HA 0.119 4.439 4.320 -0.000 0.000 0.203 69 K C 1.809 178.347 176.600 -0.104 0.000 1.052 69 K CA 0.607 56.888 56.287 -0.011 0.000 0.956 69 K CB -0.420 32.110 32.500 0.049 0.000 0.735 69 K HN 0.507 nan 8.250 nan 0.000 0.451 70 L N 1.125 122.095 121.223 -0.422 0.000 2.141 70 L HA -0.162 4.178 4.340 -0.000 0.000 0.209 70 L C 2.173 178.799 176.870 -0.407 0.000 1.094 70 L CA 1.265 55.724 54.840 -0.634 0.000 0.763 70 L CB -0.206 41.107 42.059 -1.243 0.000 0.908 70 L HN 0.228 nan 8.230 nan 0.000 0.437 71 E N -0.314 119.755 120.200 -0.218 0.000 2.051 71 E HA -0.234 4.116 4.350 -0.000 0.000 0.189 71 E C 1.929 178.484 176.600 -0.074 0.000 0.979 71 E CA 0.697 57.088 56.400 -0.015 0.000 0.803 71 E CB -0.042 29.682 29.700 0.040 0.000 0.761 71 E HN 0.377 nan 8.360 nan 0.000 0.451 72 E N -0.110 119.993 120.200 -0.162 0.000 2.331 72 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 72 E C 0.202 176.501 176.600 -0.501 0.000 1.008 72 E CA 0.905 57.100 56.400 -0.342 0.000 0.843 72 E CB 0.191 29.612 29.700 -0.465 0.000 0.761 72 E HN 0.375 nan 8.360 nan 0.000 0.507 73 Y N -0.647 119.607 120.300 -0.078 0.000 2.738 73 Y HA 0.265 4.815 4.550 -0.000 0.000 0.249 73 Y C -0.026 175.844 175.900 -0.051 0.000 1.153 73 Y CA -0.657 57.404 58.100 -0.063 0.000 1.165 73 Y CB 0.573 38.986 38.460 -0.079 0.000 1.235 73 Y HN -0.118 nan 8.280 nan 0.000 0.559 74 N N 1.241 119.984 118.700 0.072 0.000 2.725 74 N HA -0.213 4.527 4.740 -0.000 0.000 0.251 74 N C 1.194 176.772 175.510 0.114 0.000 1.031 74 N CA 1.326 54.437 53.050 0.101 0.000 0.720 74 N CB -1.024 37.510 38.487 0.079 0.000 0.930 74 N HN 0.903 nan 8.380 nan 0.000 0.543 75 G N -0.308 108.527 108.800 0.057 0.000 2.205 75 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.261 75 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.261 75 G C 0.117 175.008 174.900 -0.014 0.000 0.980 75 G CA 0.347 45.477 45.100 0.049 0.000 0.632 75 G HN 0.587 nan 8.290 nan 0.000 0.533 76 N N 0.956 119.653 118.700 -0.004 0.000 2.412 76 N HA 0.215 4.954 4.740 -0.000 0.000 0.279 76 N C 1.577 177.058 175.510 -0.049 0.000 1.287 76 N CA 0.176 53.220 53.050 -0.010 0.000 0.948 76 N CB 0.573 39.060 38.487 0.000 0.000 1.255 76 N HN 0.264 nan 8.380 nan 0.000 0.485 77 L N 5.233 126.450 121.223 -0.009 0.000 2.042 77 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 77 L C 2.014 178.927 176.870 0.071 0.000 1.076 77 L CA 1.754 56.625 54.840 0.051 0.000 0.749 77 L CB -0.130 41.986 42.059 0.095 0.000 0.893 77 L HN 0.515 nan 8.230 nan 0.000 0.432 78 K N -1.407 119.007 120.400 0.023 0.000 2.148 78 K HA -0.121 4.199 4.320 -0.000 0.000 0.204 78 K C 2.207 178.784 176.600 -0.038 0.000 1.050 78 K CA 0.648 56.939 56.287 0.007 0.000 0.942 78 K CB -0.062 32.433 32.500 -0.008 0.000 0.724 78 K HN 0.131 nan 8.250 nan 0.000 0.446 79 R N 0.568 121.003 120.500 -0.108 0.000 2.100 79 R HA 0.110 4.449 4.340 -0.000 0.000 0.220 79 R C 2.028 178.144 176.300 -0.307 0.000 1.091 79 R CA 1.071 57.014 56.100 -0.261 0.000 0.986 79 R CB -0.421 29.631 30.300 -0.413 0.000 0.888 79 R HN 0.152 nan 8.270 nan 0.000 0.444 80 A N 0.499 123.206 122.820 -0.190 0.000 1.969 80 A HA -0.017 4.302 4.320 -0.000 0.000 0.218 80 A C 2.254 179.924 177.584 0.145 0.000 1.169 80 A CA 1.628 53.610 52.037 -0.091 0.000 0.635 80 A CB -0.454 18.401 19.000 -0.241 0.000 0.810 80 A HN 0.335 nan 8.150 nan 0.000 0.445 81 A N -0.552 122.402 122.820 0.224 0.000 1.873 81 A HA 0.020 4.339 4.320 -0.000 0.000 0.215 81 A C 2.200 179.862 177.584 0.130 0.000 1.186 81 A CA 1.645 53.834 52.037 0.253 0.000 0.616 81 A CB -0.976 18.125 19.000 0.168 0.000 0.823 81 A HN 0.355 nan 8.150 nan 0.000 0.442 82 V N 0.493 120.433 119.914 0.044 0.000 2.332 82 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 82 V C 2.567 178.677 176.094 0.027 0.000 1.055 82 V CA 2.235 64.543 62.300 0.015 0.000 1.038 82 V CB -0.654 31.148 31.823 -0.036 0.000 0.651 82 V HN 0.531 nan 8.190 nan 0.000 0.450 83 E N -0.455 119.747 120.200 0.004 0.000 2.107 83 E HA -0.144 4.206 4.350 -0.000 0.000 0.191 83 E C 2.076 178.744 176.600 0.114 0.000 0.982 83 E CA 0.820 57.245 56.400 0.042 0.000 0.809 83 E CB -0.381 29.343 29.700 0.039 0.000 0.756 83 E HN 0.484 nan 8.360 nan 0.000 0.459 84 L N 1.354 122.674 121.223 0.161 0.000 1.989 84 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 84 L C 2.251 179.270 176.870 0.249 0.000 1.071 84 L CA 2.274 57.239 54.840 0.209 0.000 0.749 84 L CB -0.912 41.313 42.059 0.277 0.000 0.890 84 L HN 0.043 nan 8.230 nan 0.000 0.431 85 A N -0.517 122.440 122.820 0.229 0.000 1.892 85 A HA -0.297 4.023 4.320 -0.000 0.000 0.218 85 A C 2.373 180.049 177.584 0.154 0.000 1.188 85 A CA 2.328 54.489 52.037 0.207 0.000 0.631 85 A CB -0.664 18.395 19.000 0.097 0.000 0.822 85 A HN 0.555 nan 8.150 nan 0.000 0.447 86 K N -0.912 119.554 120.400 0.109 0.000 2.032 86 K HA -0.209 4.110 4.320 -0.000 0.000 0.209 86 K C 2.202 178.866 176.600 0.106 0.000 1.048 86 K CA 1.753 58.088 56.287 0.080 0.000 0.927 86 K CB -0.153 32.383 32.500 0.060 0.000 0.712 86 K HN 0.711 nan 8.250 nan 0.000 0.441 87 E N -0.056 120.225 120.200 0.135 0.000 2.028 87 E HA -0.216 4.134 4.350 -0.000 0.000 0.191 87 E C 1.804 178.520 176.600 0.194 0.000 0.988 87 E CA 1.008 57.488 56.400 0.133 0.000 0.799 87 E CB -0.120 29.649 29.700 0.116 0.000 0.755 87 E HN 0.345 nan 8.360 nan 0.000 0.447 88 W N 2.482 123.792 121.300 0.015 0.000 2.318 88 W HA -0.235 4.425 4.660 -0.001 0.000 0.313 88 W C 2.308 178.831 176.519 0.006 0.000 1.221 88 W CA 2.307 59.656 57.345 0.006 0.000 1.266 88 W CB -0.637 28.825 29.460 0.004 0.000 1.150 88 W HN 0.118 nan 8.180 nan 0.000 0.496 89 R N 0.794 121.385 120.500 0.152 0.000 2.235 89 R HA -0.056 4.284 4.340 -0.000 0.000 0.213 89 R C 2.087 178.411 176.300 0.042 0.000 1.059 89 R CA 2.151 58.254 56.100 0.004 0.000 0.997 89 R CB -1.131 29.134 30.300 -0.058 0.000 0.884 89 R HN 0.090 nan 8.270 nan 0.000 0.462 90 S N -0.970 114.775 115.700 0.077 0.000 2.486 90 S HA -0.016 4.454 4.470 -0.000 0.000 0.220 90 S C 0.550 175.192 174.600 0.070 0.000 1.011 90 S CA -0.084 58.152 58.200 0.060 0.000 0.921 90 S CB -0.258 62.974 63.200 0.054 0.000 0.785 90 S HN 0.351 nan 8.310 nan 0.000 0.517 91 D N 2.187 122.649 120.400 0.103 0.000 2.450 91 D HA 0.106 4.745 4.640 -0.000 0.000 0.247 91 D C 0.813 177.167 176.300 0.089 0.000 1.162 91 D CA 0.203 54.260 54.000 0.095 0.000 0.879 91 D CB 0.999 41.867 40.800 0.114 0.000 1.163 91 D HN 0.253 nan 8.370 nan 0.000 0.472 92 K N 2.493 122.930 120.400 0.061 0.000 2.097 92 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 92 K C 1.702 178.337 176.600 0.057 0.000 1.049 92 K CA 0.806 57.123 56.287 0.049 0.000 0.933 92 K CB 0.295 32.815 32.500 0.034 0.000 0.717 92 K HN 0.322 nan 8.250 nan 0.000 0.442 93 V N 1.155 121.106 119.914 0.062 0.000 2.331 93 V HA -0.176 3.944 4.120 -0.000 0.000 0.242 93 V C 2.167 178.323 176.094 0.103 0.000 1.034 93 V CA 1.299 63.638 62.300 0.065 0.000 1.027 93 V CB -0.268 31.581 31.823 0.044 0.000 0.667 93 V HN 0.267 nan 8.190 nan 0.000 0.457 94 L N 0.061 121.366 121.223 0.136 0.000 2.156 94 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 94 L C 2.686 179.810 176.870 0.424 0.000 1.095 94 L CA 1.387 56.370 54.840 0.240 0.000 0.770 94 L CB -0.674 41.474 42.059 0.147 0.000 0.914 94 L HN 0.312 nan 8.230 nan 0.000 0.439 95 R N 1.293 121.966 120.500 0.289 0.000 2.154 95 R HA -0.196 4.144 4.340 -0.000 0.000 0.248 95 R C 1.778 178.095 176.300 0.028 0.000 1.155 95 R CA 1.471 57.633 56.100 0.103 0.000 0.979 95 R CB -0.038 30.294 30.300 0.053 0.000 0.869 95 R HN 0.331 nan 8.270 nan 0.000 0.452 96 K N 0.502 120.952 120.400 0.082 0.000 2.487 96 K HA 0.087 4.407 4.320 -0.000 0.000 0.192 96 K C 0.344 176.987 176.600 0.071 0.000 1.027 96 K CA -0.001 56.315 56.287 0.048 0.000 1.054 96 K CB 0.110 32.639 32.500 0.048 0.000 0.824 96 K HN 0.227 nan 8.250 nan 0.000 0.510 97 L N 1.705 123.023 121.223 0.158 0.000 2.485 97 L HA -0.045 4.295 4.340 -0.000 0.000 0.275 97 L C 1.506 178.445 176.870 0.116 0.000 1.207 97 L CA 0.233 55.198 54.840 0.208 0.000 0.855 97 L CB 0.414 42.743 42.059 0.451 0.000 1.114 97 L HN 0.170 nan 8.230 nan 0.000 0.485 98 E N 2.037 122.282 120.200 0.075 0.000 2.170 98 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 98 E C 0.565 177.170 176.600 0.008 0.000 0.981 98 E CA 0.287 56.694 56.400 0.012 0.000 0.830 98 E CB 0.201 29.890 29.700 -0.018 0.000 0.775 98 E HN 0.749 nan 8.360 nan 0.000 0.470 99 A N 1.636 124.464 122.820 0.013 0.000 2.440 99 A HA 0.287 4.607 4.320 -0.000 0.000 0.251 99 A C 0.201 177.829 177.584 0.074 0.000 1.089 99 A CA 0.057 52.011 52.037 -0.137 0.000 0.779 99 A CB 0.184 18.853 19.000 -0.550 0.000 1.022 99 A HN 0.054 nan 8.150 nan 0.000 0.492 100 M N 1.489 121.105 119.600 0.028 0.000 2.513 100 M HA 0.490 4.969 4.480 -0.000 0.000 0.291 100 M C -0.312 176.182 176.300 0.323 0.000 1.190 100 M CA -0.395 55.036 55.300 0.219 0.000 0.960 100 M CB 1.141 33.781 32.600 0.066 0.000 1.517 100 M HN 0.598 nan 8.290 nan 0.000 0.499 101 L N 1.806 123.278 121.223 0.415 0.000 2.362 101 L HA 0.609 4.948 4.340 -0.000 0.000 0.275 101 L C -1.568 175.392 176.870 0.150 0.000 0.998 101 L CA -0.638 54.416 54.840 0.356 0.000 0.820 101 L CB 1.529 43.787 42.059 0.332 0.000 1.270 101 L HN 0.660 nan 8.230 nan 0.000 0.415 102 I N 5.326 125.953 120.570 0.095 0.000 2.378 102 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 102 I C -0.304 175.793 176.117 -0.033 0.000 0.992 102 I CA -0.829 60.480 61.300 0.015 0.000 1.154 102 I CB 1.982 39.983 38.000 0.002 0.000 1.315 102 I HN 0.323 nan 8.210 nan 0.000 0.448 103 V N 4.979 124.840 119.914 -0.087 0.000 2.680 103 V HA 0.795 4.915 4.120 -0.000 0.000 0.309 103 V C -0.432 175.658 176.094 -0.007 0.000 1.052 103 V CA -0.690 61.552 62.300 -0.097 0.000 0.908 103 V CB 1.749 33.398 31.823 -0.290 0.000 1.001 103 V HN 0.867 nan 8.190 nan 0.000 0.431 104 M N 2.921 122.541 119.600 0.032 0.000 2.470 104 M HA 0.781 5.261 4.480 -0.000 0.000 0.285 104 M C -1.684 174.660 176.300 0.074 0.000 1.213 104 M CA -0.513 54.814 55.300 0.046 0.000 0.901 104 M CB 2.639 35.250 32.600 0.018 0.000 1.718 104 M HN 0.857 nan 8.290 nan 0.000 0.469 105 N N 0.636 119.380 118.700 0.074 0.000 2.701 105 N HA 0.302 5.042 4.740 -0.000 0.000 0.290 105 N C 0.140 175.684 175.510 0.056 0.000 1.338 105 N CA -0.661 52.435 53.050 0.077 0.000 0.799 105 N CB 0.723 39.267 38.487 0.095 0.000 1.491 105 N HN 0.956 nan 8.380 nan 0.000 0.540 106 Q N -0.733 119.099 119.800 0.055 0.000 2.165 106 Q HA -0.273 4.067 4.340 -0.000 0.000 0.215 106 Q C 0.023 176.044 176.000 0.035 0.000 1.010 106 Q CA 2.526 58.354 55.803 0.042 0.000 0.896 106 Q CB -0.141 28.621 28.738 0.040 0.000 0.956 106 Q HN 0.651 nan 8.270 nan 0.000 0.413 107 D N -1.368 119.054 120.400 0.037 0.000 2.324 107 D HA 0.023 4.663 4.640 -0.000 0.000 0.212 107 D C 0.730 177.045 176.300 0.025 0.000 0.984 107 D CA 0.787 54.804 54.000 0.029 0.000 0.885 107 D CB 0.747 41.564 40.800 0.029 0.000 0.996 107 D HN 0.144 nan 8.370 nan 0.000 0.505 108 T N -0.250 114.321 114.554 0.030 0.000 2.802 108 T HA 0.460 4.810 4.350 -0.000 0.000 0.311 108 T C -2.143 172.571 174.700 0.023 0.000 1.405 108 T CA -0.682 61.432 62.100 0.023 0.000 1.016 108 T CB 1.534 70.416 68.868 0.022 0.000 1.352 108 T HN -0.114 nan 8.240 nan 0.000 0.498 109 L N 3.768 124.996 121.223 0.008 0.000 2.349 109 L HA 0.713 5.052 4.340 -0.000 0.000 0.278 109 L C -1.723 175.141 176.870 -0.010 0.000 0.996 109 L CA -0.904 53.932 54.840 -0.007 0.000 0.825 109 L CB 1.395 43.438 42.059 -0.028 0.000 1.243 109 L HN 0.546 nan 8.230 nan 0.000 0.412 110 L N 4.626 125.843 121.223 -0.010 0.000 2.381 110 L HA 0.553 4.893 4.340 -0.000 0.000 0.268 110 L C -0.830 176.029 176.870 -0.019 0.000 0.997 110 L CA -0.384 54.450 54.840 -0.009 0.000 0.818 110 L CB 2.018 44.082 42.059 0.009 0.000 1.310 110 L HN 0.442 nan 8.230 nan 0.000 0.416 111 L N 4.059 125.274 121.223 -0.013 0.000 2.298 111 L HA 0.725 5.065 4.340 -0.000 0.000 0.284 111 L C -1.039 175.840 176.870 0.015 0.000 1.013 111 L CA -0.213 54.626 54.840 -0.002 0.000 0.824 111 L CB 1.502 43.552 42.059 -0.016 0.000 1.221 111 L HN 0.325 nan 8.230 nan 0.000 0.418 112 V N 4.000 123.952 119.914 0.063 0.000 2.547 112 V HA 0.777 4.897 4.120 -0.000 0.000 0.299 112 V C 0.137 176.280 176.094 0.082 0.000 1.040 112 V CA -0.197 62.169 62.300 0.111 0.000 0.913 112 V CB 1.619 33.568 31.823 0.209 0.000 0.992 112 V HN 0.918 nan 8.190 nan 0.000 0.449 113 S N 2.350 117.932 115.700 -0.195 0.000 2.671 113 S HA 0.660 5.129 4.470 -0.000 0.000 0.299 113 S C 0.918 174.734 174.600 -1.307 0.000 1.116 113 S CA 0.033 57.868 58.200 -0.608 0.000 0.912 113 S CB 1.816 64.814 63.200 -0.336 0.000 1.130 113 S HN 0.964 nan 8.310 nan 0.000 0.501 114 G N 0.113 107.916 108.800 -1.662 0.000 2.572 114 G HA2 0.020 3.980 3.960 -0.000 0.000 0.216 114 G HA3 0.020 3.980 3.960 -0.000 0.000 0.216 114 G C 1.126 175.591 174.900 -0.724 0.000 1.133 114 G CA 0.903 44.960 45.100 -1.739 0.000 0.791 114 G HN 1.044 nan 8.290 nan 0.000 0.538 115 T N -2.696 111.574 114.554 -0.473 0.000 3.148 115 T HA 0.378 4.727 4.350 -0.000 0.000 0.253 115 T C 1.710 176.282 174.700 -0.213 0.000 1.134 115 T CA 0.912 62.854 62.100 -0.262 0.000 1.051 115 T CB 0.104 68.864 68.868 -0.179 0.000 0.959 115 T HN 1.187 nan 8.240 nan 0.000 0.525 116 G N 1.129 109.769 108.800 -0.266 0.000 2.134 116 G HA2 -0.176 3.783 3.960 -0.000 0.000 0.209 116 G HA3 -0.176 3.783 3.960 -0.000 0.000 0.209 116 G C -0.311 174.528 174.900 -0.102 0.000 0.993 116 G CA -0.379 44.633 45.100 -0.147 0.000 0.669 116 G HN 0.580 nan 8.290 nan 0.000 0.519 117 E N -0.131 119.991 120.200 -0.129 0.000 2.366 117 E HA 0.483 4.833 4.350 -0.000 0.000 0.266 117 E C -0.103 176.468 176.600 -0.048 0.000 1.051 117 E CA -0.209 56.142 56.400 -0.082 0.000 0.884 117 E CB 2.295 31.942 29.700 -0.088 0.000 1.006 117 E HN 0.255 nan 8.360 nan 0.000 0.417 118 V N 4.452 124.350 119.914 -0.026 0.000 2.447 118 V HA 0.382 4.502 4.120 -0.000 0.000 0.292 118 V C -0.213 175.873 176.094 -0.013 0.000 1.021 118 V CA -0.510 61.786 62.300 -0.006 0.000 0.850 118 V CB 1.048 32.876 31.823 0.007 0.000 1.005 118 V HN 0.504 nan 8.190 nan 0.000 0.426 119 I N 3.614 124.175 120.570 -0.015 0.000 2.436 119 I HA 0.461 4.631 4.170 -0.000 0.000 0.289 119 I C -0.125 175.982 176.117 -0.017 0.000 1.010 119 I CA -0.389 60.900 61.300 -0.019 0.000 1.098 119 I CB 2.258 40.242 38.000 -0.026 0.000 1.266 119 I HN 0.615 nan 8.210 nan 0.000 0.434 120 E N 8.240 128.431 120.200 -0.014 0.000 2.134 120 E HA 0.419 4.768 4.350 -0.000 0.000 0.278 120 E C -2.275 174.314 176.600 -0.018 0.000 0.959 120 E CA -1.832 54.560 56.400 -0.014 0.000 0.783 120 E CB 1.273 30.969 29.700 -0.007 0.000 1.095 120 E HN 0.274 nan 8.360 nan 0.000 0.399 121 P HA 0.129 nan 4.420 nan 0.000 0.274 121 P C -0.455 176.835 177.300 -0.017 0.000 1.260 121 P CA -0.149 62.935 63.100 -0.026 0.000 0.793 121 P CB 0.791 32.467 31.700 -0.040 0.000 1.048 122 D N -1.188 119.204 120.400 -0.014 0.000 2.417 122 D HA -0.004 4.636 4.640 -0.000 0.000 0.207 122 D C 0.207 176.505 176.300 -0.003 0.000 1.075 122 D CA 0.657 54.653 54.000 -0.007 0.000 0.851 122 D CB 0.118 40.914 40.800 -0.006 0.000 0.976 122 D HN 0.470 nan 8.370 nan 0.000 0.505 123 D N -1.557 118.841 120.400 -0.004 0.000 2.636 123 D HA 0.197 4.836 4.640 -0.000 0.000 0.270 123 D C 1.218 177.521 176.300 0.006 0.000 1.430 123 D CA -0.330 53.673 54.000 0.005 0.000 0.796 123 D CB -0.170 40.634 40.800 0.006 0.000 1.117 123 D HN 0.008 nan 8.370 nan 0.000 0.480 124 G N 0.705 109.501 108.800 -0.006 0.000 2.225 124 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.267 124 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.267 124 G C -0.062 174.804 174.900 -0.058 0.000 1.024 124 G CA 0.540 45.632 45.100 -0.014 0.000 0.784 124 G HN 0.495 nan 8.290 nan 0.000 0.507 125 I N -0.346 120.170 120.570 -0.091 0.000 2.533 125 I HA 0.586 4.756 4.170 -0.000 0.000 0.290 125 I C 0.085 176.080 176.117 -0.203 0.000 1.056 125 I CA -0.925 60.252 61.300 -0.204 0.000 1.057 125 I CB 1.937 39.852 38.000 -0.141 0.000 1.240 125 I HN -0.045 nan 8.210 nan 0.000 0.423 126 L N 5.297 126.338 121.223 -0.303 0.000 2.370 126 L HA 0.941 5.281 4.340 -0.000 0.000 0.266 126 L C -0.524 176.183 176.870 -0.272 0.000 1.002 126 L CA -0.658 54.054 54.840 -0.212 0.000 0.818 126 L CB 2.180 44.154 42.059 -0.142 0.000 1.325 126 L HN 0.692 nan 8.230 nan 0.000 0.418 127 A N 3.008 125.758 122.820 -0.117 0.000 2.515 127 A HA 0.920 5.239 4.320 -0.000 0.000 0.298 127 A C -1.090 176.490 177.584 -0.007 0.000 1.059 127 A CA -0.455 51.567 52.037 -0.026 0.000 0.698 127 A CB 1.921 20.983 19.000 0.104 0.000 1.289 127 A HN 0.713 nan 8.150 nan 0.000 0.404 128 I N -1.620 118.959 120.570 0.014 0.000 3.279 128 I HA 0.973 5.143 4.170 -0.000 0.000 0.315 128 I C 0.344 176.463 176.117 0.005 0.000 1.187 128 I CA -0.434 60.864 61.300 -0.005 0.000 0.953 128 I CB 1.987 39.977 38.000 -0.017 0.000 1.279 128 I HN 2.103 nan 8.210 nan 0.000 0.465 129 G N 1.612 110.400 108.800 -0.019 0.000 2.685 129 G HA2 -0.165 3.794 3.960 -0.000 0.000 0.387 129 G HA3 -0.165 3.794 3.960 -0.000 0.000 0.387 129 G C 0.161 175.071 174.900 0.018 0.000 1.324 129 G CA -0.095 45.000 45.100 -0.008 0.000 0.878 129 G HN 0.924 nan 8.290 nan 0.000 0.527 130 S N -0.187 115.541 115.700 0.047 0.000 2.365 130 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 130 S C 2.407 177.086 174.600 0.133 0.000 1.039 130 S CA 2.434 60.686 58.200 0.086 0.000 1.033 130 S CB -0.411 62.857 63.200 0.113 0.000 0.887 130 S HN 1.873 nan 8.310 nan 0.000 0.447 131 G N 0.309 109.199 108.800 0.150 0.000 2.985 131 G HA2 0.325 4.285 3.960 -0.000 0.000 0.209 131 G HA3 0.325 4.285 3.960 -0.000 0.000 0.209 131 G C 1.161 176.129 174.900 0.113 0.000 1.165 131 G CA 0.415 45.644 45.100 0.215 0.000 0.776 131 G HN 0.527 nan 8.290 nan 0.000 0.541 132 G N 1.606 110.427 108.800 0.035 0.000 2.440 132 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 132 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 132 G C 1.656 176.542 174.900 -0.024 0.000 1.154 132 G CA 0.844 45.963 45.100 0.031 0.000 0.767 132 G HN 0.397 nan 8.290 nan 0.000 0.552 133 N N 0.031 118.623 118.700 -0.180 0.000 2.289 133 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 133 N C 1.798 177.161 175.510 -0.246 0.000 1.016 133 N CA 0.903 53.798 53.050 -0.259 0.000 0.872 133 N CB -0.373 37.849 38.487 -0.442 0.000 0.973 133 N HN 0.567 nan 8.380 nan 0.000 0.433 134 Y N 0.785 121.116 120.300 0.052 0.000 2.286 134 Y HA 0.087 4.637 4.550 -0.000 0.000 0.293 134 Y C 2.449 178.371 175.900 0.036 0.000 1.124 134 Y CA 0.674 58.795 58.100 0.035 0.000 1.178 134 Y CB -0.123 38.350 38.460 0.022 0.000 1.010 134 Y HN 0.023 nan 8.280 nan 0.000 0.536 135 A N -0.080 122.840 122.820 0.166 0.000 1.968 135 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 135 A C 2.051 179.760 177.584 0.209 0.000 1.169 135 A CA 1.085 53.190 52.037 0.113 0.000 0.638 135 A CB -0.797 18.296 19.000 0.153 0.000 0.812 135 A HN 0.415 nan 8.150 nan 0.000 0.446 136 L N -0.129 121.228 121.223 0.222 0.000 2.046 136 L HA -0.059 4.281 4.340 -0.000 0.000 0.208 136 L C 2.590 179.556 176.870 0.161 0.000 1.077 136 L CA 2.214 57.183 54.840 0.216 0.000 0.747 136 L CB -0.759 41.350 42.059 0.084 0.000 0.896 136 L HN 0.324 nan 8.230 nan 0.000 0.432 137 A N -0.892 121.994 122.820 0.110 0.000 1.929 137 A HA 0.060 4.380 4.320 -0.000 0.000 0.216 137 A C 2.397 180.034 177.584 0.089 0.000 1.176 137 A CA 1.423 53.516 52.037 0.093 0.000 0.628 137 A CB -0.943 18.114 19.000 0.095 0.000 0.816 137 A HN 0.539 nan 8.150 nan 0.000 0.444 138 A N -0.366 122.498 122.820 0.074 0.000 1.872 138 A HA 0.209 4.529 4.320 -0.000 0.000 0.214 138 A C 2.403 179.989 177.584 0.003 0.000 1.187 138 A CA 1.733 53.783 52.037 0.021 0.000 0.614 138 A CB -1.375 17.611 19.000 -0.024 0.000 0.826 138 A HN 0.659 nan 8.150 nan 0.000 0.442 139 G N -0.547 108.262 108.800 0.015 0.000 2.446 139 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 139 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 139 G C 1.753 176.737 174.900 0.139 0.000 1.168 139 G CA 0.849 46.014 45.100 0.108 0.000 0.771 139 G HN 0.478 nan 8.290 nan 0.000 0.551 140 R N 0.452 121.039 120.500 0.145 0.000 2.103 140 R HA -0.105 4.234 4.340 -0.000 0.000 0.242 140 R C 3.003 179.346 176.300 0.071 0.000 1.142 140 R CA 1.406 57.561 56.100 0.092 0.000 0.960 140 R CB -0.488 29.860 30.300 0.080 0.000 0.858 140 R HN 0.383 nan 8.270 nan 0.000 0.439 141 A N 1.046 123.920 122.820 0.090 0.000 1.898 141 A HA -0.088 4.231 4.320 -0.000 0.000 0.216 141 A C 2.255 179.905 177.584 0.111 0.000 1.181 141 A CA 0.909 53.027 52.037 0.135 0.000 0.620 141 A CB -0.483 18.587 19.000 0.115 0.000 0.819 141 A HN 0.173 nan 8.150 nan 0.000 0.442 142 L N -0.692 120.561 121.223 0.050 0.000 2.046 142 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 142 L C 2.655 179.514 176.870 -0.017 0.000 1.077 142 L CA 1.942 56.791 54.840 0.015 0.000 0.747 142 L CB -0.363 41.679 42.059 -0.030 0.000 0.896 142 L HN 0.461 nan 8.230 nan 0.000 0.432 143 K N 0.249 120.625 120.400 -0.040 0.000 2.217 143 K HA -0.183 4.137 4.320 -0.000 0.000 0.202 143 K C 2.160 178.732 176.600 -0.047 0.000 1.051 143 K CA 1.084 57.312 56.287 -0.098 0.000 0.952 143 K CB 0.202 32.654 32.500 -0.081 0.000 0.736 143 K HN 0.117 nan 8.250 nan 0.000 0.453 144 K N -0.969 119.388 120.400 -0.070 0.000 2.202 144 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 144 K C 1.102 177.520 176.600 -0.302 0.000 1.051 144 K CA 0.650 56.818 56.287 -0.198 0.000 0.977 144 K CB 0.315 32.639 32.500 -0.293 0.000 0.792 144 K HN 0.230 nan 8.250 nan 0.000 0.469 145 H N -1.838 117.242 119.070 0.018 0.000 2.755 145 H HA 0.310 4.866 4.556 -0.000 0.000 0.273 145 H C -0.023 175.313 175.328 0.014 0.000 1.055 145 H CA 0.591 56.649 56.048 0.016 0.000 1.191 145 H CB 1.669 31.438 29.762 0.011 0.000 1.536 145 H HN 0.195 nan 8.280 nan 0.000 0.529 146 A N -0.162 122.711 122.820 0.088 0.000 2.554 146 A HA 0.333 4.652 4.320 -0.000 0.000 0.266 146 A C 2.041 179.650 177.584 0.042 0.000 0.938 146 A CA 0.403 52.476 52.037 0.061 0.000 1.045 146 A CB -0.371 18.658 19.000 0.049 0.000 1.198 146 A HN 0.276 nan 8.150 nan 0.000 0.528 147 G N 0.525 109.352 108.800 0.046 0.000 2.476 147 G HA2 -0.234 3.725 3.960 -0.000 0.000 0.218 147 G HA3 -0.234 3.725 3.960 -0.000 0.000 0.218 147 G C 1.131 176.162 174.900 0.219 0.000 1.164 147 G CA 1.314 46.478 45.100 0.107 0.000 0.768 147 G HN 0.447 nan 8.290 nan 0.000 0.560 148 E N 0.704 120.985 120.200 0.135 0.000 2.265 148 E HA -0.088 4.261 4.350 -0.000 0.000 0.196 148 E C 2.425 179.078 176.600 0.088 0.000 0.996 148 E CA 1.290 57.751 56.400 0.102 0.000 0.832 148 E CB -0.106 29.630 29.700 0.061 0.000 0.756 148 E HN 0.614 nan 8.360 nan 0.000 0.491 149 S N -1.148 114.601 115.700 0.081 0.000 2.663 149 S HA 0.357 4.827 4.470 -0.000 0.000 0.243 149 S C 0.545 175.180 174.600 0.057 0.000 1.009 149 S CA -0.415 57.820 58.200 0.058 0.000 0.988 149 S CB 0.264 63.489 63.200 0.042 0.000 0.896 149 S HN -0.056 nan 8.310 nan 0.000 0.502 150 M N 1.975 121.625 119.600 0.082 0.000 2.421 150 M HA 0.411 4.890 4.480 -0.000 0.000 0.287 150 M C -0.628 175.748 176.300 0.127 0.000 1.183 150 M CA -0.383 54.955 55.300 0.064 0.000 0.916 150 M CB 2.694 35.300 32.600 0.010 0.000 1.701 150 M HN 0.296 nan 8.290 nan 0.000 0.470 151 S N 1.218 116.990 115.700 0.119 0.000 2.738 151 S HA 0.690 5.160 4.470 -0.000 0.000 0.284 151 S C 1.082 175.776 174.600 0.156 0.000 1.146 151 S CA -0.048 58.271 58.200 0.198 0.000 0.997 151 S CB 1.480 64.755 63.200 0.125 0.000 1.081 151 S HN 0.801 nan 8.310 nan 0.000 0.553 152 A N 1.246 124.193 122.820 0.212 0.000 1.948 152 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 152 A C 2.335 179.989 177.584 0.116 0.000 1.177 152 A CA 2.338 54.472 52.037 0.162 0.000 0.636 152 A CB -1.671 17.432 19.000 0.172 0.000 0.815 152 A HN 1.195 nan 8.150 nan 0.000 0.449 153 S N -0.397 115.358 115.700 0.092 0.000 2.388 153 S HA -0.078 4.391 4.470 -0.000 0.000 0.223 153 S C 1.647 176.274 174.600 0.044 0.000 1.034 153 S CA 1.026 59.268 58.200 0.071 0.000 0.963 153 S CB -0.381 62.854 63.200 0.058 0.000 0.827 153 S HN 0.661 nan 8.310 nan 0.000 0.481 154 E N 1.210 121.432 120.200 0.036 0.000 2.153 154 E HA 0.015 4.365 4.350 -0.000 0.000 0.194 154 E C 1.850 178.438 176.600 -0.021 0.000 0.988 154 E CA 1.084 57.489 56.400 0.009 0.000 0.811 154 E CB -0.319 29.390 29.700 0.014 0.000 0.746 154 E HN 0.561 nan 8.360 nan 0.000 0.466 155 I N 0.596 121.156 120.570 -0.016 0.000 2.233 155 I HA -0.196 3.974 4.170 -0.000 0.000 0.243 155 I C 2.472 178.522 176.117 -0.111 0.000 1.093 155 I CA 0.751 62.016 61.300 -0.058 0.000 1.380 155 I CB -0.246 37.728 38.000 -0.043 0.000 1.067 155 I HN 0.088 nan 8.210 nan 0.000 0.413 156 A N 1.049 123.885 122.820 0.026 0.000 1.933 156 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 156 A C 2.373 179.867 177.584 -0.149 0.000 1.175 156 A CA 2.029 54.081 52.037 0.026 0.000 0.628 156 A CB -0.637 18.520 19.000 0.261 0.000 0.814 156 A HN 0.399 nan 8.150 nan 0.000 0.444 157 R N -0.224 120.235 120.500 -0.068 0.000 2.066 157 R HA -0.005 4.335 4.340 -0.000 0.000 0.232 157 R C 2.193 178.428 176.300 -0.109 0.000 1.131 157 R CA 1.672 57.735 56.100 -0.062 0.000 0.955 157 R CB -0.551 29.737 30.300 -0.020 0.000 0.851 157 R HN 0.339 nan 8.270 nan 0.000 0.432 158 A N 0.506 123.251 122.820 -0.125 0.000 2.019 158 A HA -0.021 4.298 4.320 -0.000 0.000 0.219 158 A C 2.329 179.800 177.584 -0.188 0.000 1.164 158 A CA 1.535 53.496 52.037 -0.126 0.000 0.644 158 A CB -0.726 18.213 19.000 -0.101 0.000 0.805 158 A HN 0.584 nan 8.150 nan 0.000 0.449 159 A N -0.612 121.999 122.820 -0.349 0.000 1.872 159 A HA 0.057 4.377 4.320 -0.000 0.000 0.214 159 A C 2.015 179.423 177.584 -0.293 0.000 1.187 159 A CA 1.341 53.104 52.037 -0.458 0.000 0.614 159 A CB -0.462 17.837 19.000 -1.169 0.000 0.826 159 A HN 0.376 nan 8.150 nan 0.000 0.442 160 L N 0.118 121.180 121.223 -0.268 0.000 2.131 160 L HA -0.131 4.209 4.340 -0.000 0.000 0.210 160 L C 2.224 179.060 176.870 -0.058 0.000 1.092 160 L CA 1.896 56.675 54.840 -0.102 0.000 0.759 160 L CB -1.206 40.824 42.059 -0.050 0.000 0.903 160 L HN 0.540 nan 8.230 nan 0.000 0.435 161 E N -1.236 118.921 120.200 -0.072 0.000 2.072 161 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 161 E C 1.920 178.494 176.600 -0.044 0.000 0.982 161 E CA 1.619 57.991 56.400 -0.046 0.000 0.803 161 E CB 0.102 29.775 29.700 -0.046 0.000 0.755 161 E HN 0.455 nan 8.360 nan 0.000 0.453 162 T N 0.895 115.416 114.554 -0.055 0.000 2.746 162 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 162 T C 2.015 176.698 174.700 -0.028 0.000 1.039 162 T CA 1.221 63.295 62.100 -0.043 0.000 1.142 162 T CB -0.225 68.618 68.868 -0.041 0.000 0.866 162 T HN 0.219 nan 8.240 nan 0.000 0.444 163 A N 1.438 124.257 122.820 -0.002 0.000 1.930 163 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 163 A C 2.639 180.232 177.584 0.015 0.000 1.175 163 A CA 1.685 53.751 52.037 0.048 0.000 0.627 163 A CB -1.315 17.749 19.000 0.106 0.000 0.815 163 A HN 0.513 nan 8.150 nan 0.000 0.443 164 G N -0.653 108.147 108.800 0.001 0.000 2.422 164 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.218 164 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.218 164 G C 1.443 176.322 174.900 -0.035 0.000 1.146 164 G CA 1.035 46.131 45.100 -0.006 0.000 0.769 164 G HN 0.654 nan 8.290 nan 0.000 0.547 165 E N 0.061 120.233 120.200 -0.047 0.000 2.285 165 E HA 0.009 4.359 4.350 -0.000 0.000 0.194 165 E C 2.327 178.869 176.600 -0.097 0.000 0.997 165 E CA 0.838 57.201 56.400 -0.062 0.000 0.845 165 E CB -0.072 29.595 29.700 -0.054 0.000 0.782 165 E HN 0.692 nan 8.360 nan 0.000 0.491 166 I N -2.672 117.817 120.570 -0.134 0.000 4.139 166 I HA 0.257 4.427 4.170 -0.000 0.000 0.320 166 I C 0.632 176.588 176.117 -0.269 0.000 1.290 166 I CA -0.489 60.678 61.300 -0.222 0.000 1.253 166 I CB 0.608 38.423 38.000 -0.309 0.000 1.122 166 I HN -0.067 nan 8.210 nan 0.000 0.421 167 C N 3.106 122.291 119.300 -0.191 0.000 2.325 167 C HA 0.384 4.843 4.460 -0.000 0.000 0.347 167 C C 2.139 177.062 174.990 -0.112 0.000 1.263 167 C CA -0.330 58.626 59.018 -0.104 0.000 1.806 167 C CB 0.377 28.170 27.740 0.088 0.000 2.405 167 C HN 0.456 nan 8.230 nan 0.000 0.537 168 V N 3.889 123.670 119.914 -0.220 0.000 2.913 168 V HA -0.079 4.041 4.120 -0.000 0.000 0.260 168 V C 1.201 177.068 176.094 -0.378 0.000 1.098 168 V CA 1.462 63.559 62.300 -0.338 0.000 1.121 168 V CB -1.279 30.239 31.823 -0.507 0.000 0.714 168 V HN 0.961 nan 8.190 nan 0.000 0.487 169 Y N 0.657 120.917 120.300 -0.067 0.000 2.457 169 Y HA 0.329 4.879 4.550 -0.000 0.000 0.263 169 Y C 1.018 176.905 175.900 -0.022 0.000 1.164 169 Y CA 0.127 58.172 58.100 -0.093 0.000 1.274 169 Y CB 0.493 38.847 38.460 -0.176 0.000 1.097 169 Y HN 0.226 nan 8.280 nan 0.000 0.523 170 T N 1.632 116.244 114.554 0.097 0.000 2.807 170 T HA 0.254 4.604 4.350 -0.000 0.000 0.279 170 T C -0.431 174.297 174.700 0.047 0.000 0.993 170 T CA -0.945 61.205 62.100 0.083 0.000 0.970 170 T CB 1.319 70.241 68.868 0.089 0.000 0.950 170 T HN 0.219 nan 8.240 nan 0.000 0.441 171 N N 0.964 119.698 118.700 0.057 0.000 2.906 171 N HA 0.350 5.090 4.740 -0.000 0.000 0.327 171 N C -0.385 175.149 175.510 0.041 0.000 1.344 171 N CA -0.890 52.191 53.050 0.051 0.000 0.823 171 N CB 0.837 39.375 38.487 0.086 0.000 1.351 171 N HN 0.525 nan 8.380 nan 0.000 0.604 172 D N -1.838 118.584 120.400 0.037 0.000 2.462 172 D HA 0.029 4.669 4.640 -0.000 0.000 0.221 172 D C -0.556 175.761 176.300 0.028 0.000 1.173 172 D CA -0.018 53.995 54.000 0.022 0.000 0.831 172 D CB -0.139 40.666 40.800 0.007 0.000 1.001 172 D HN 0.336 nan 8.370 nan 0.000 0.499 173 Q N 1.186 121.013 119.800 0.045 0.000 2.681 173 Q HA 0.330 4.669 4.340 -0.000 0.000 0.222 173 Q C 0.020 176.048 176.000 0.047 0.000 1.258 173 Q CA -0.153 55.679 55.803 0.048 0.000 1.014 173 Q CB 0.925 29.705 28.738 0.070 0.000 1.384 173 Q HN 0.415 nan 8.270 nan 0.000 0.570 174 I N 2.319 122.911 120.570 0.036 0.000 2.371 174 I HA 0.277 4.447 4.170 -0.000 0.000 0.290 174 I C 0.321 176.462 176.117 0.040 0.000 1.028 174 I CA -0.353 60.968 61.300 0.036 0.000 1.345 174 I CB 0.864 38.878 38.000 0.023 0.000 1.407 174 I HN 0.287 nan 8.210 nan 0.000 0.501 175 I N 7.112 127.711 120.570 0.048 0.000 2.441 175 I HA 0.464 4.633 4.170 -0.000 0.000 0.295 175 I C -0.802 175.348 176.117 0.056 0.000 0.994 175 I CA -0.696 60.634 61.300 0.050 0.000 1.144 175 I CB 2.004 40.037 38.000 0.055 0.000 1.314 175 I HN 0.435 nan 8.210 nan 0.000 0.445 176 L N 6.332 127.587 121.223 0.052 0.000 2.438 176 L HA 0.540 4.880 4.340 -0.000 0.000 0.270 176 L C -1.305 175.596 176.870 0.053 0.000 0.972 176 L CA -0.338 54.537 54.840 0.057 0.000 0.831 176 L CB 1.508 43.598 42.059 0.051 0.000 1.273 176 L HN 0.473 nan 8.230 nan 0.000 0.405 177 E N 4.037 124.271 120.200 0.057 0.000 2.227 177 E HA 0.487 4.837 4.350 -0.000 0.000 0.268 177 E C -1.397 175.234 176.600 0.052 0.000 0.907 177 E CA -0.591 55.838 56.400 0.048 0.000 0.786 177 E CB 2.358 32.083 29.700 0.041 0.000 1.191 177 E HN 0.621 nan 8.360 nan 0.000 0.411 178 E N 1.734 121.962 120.200 0.045 0.000 2.288 178 E HA 0.490 4.839 4.350 -0.000 0.000 0.268 178 E C -0.325 176.299 176.600 0.040 0.000 0.885 178 E CA -0.844 55.584 56.400 0.047 0.000 0.767 178 E CB 1.843 31.572 29.700 0.048 0.000 1.220 178 E HN 0.215 nan 8.360 nan 0.000 0.427 179 L N 2.771 124.019 121.223 0.041 0.000 2.349 179 L HA 0.172 4.512 4.340 -0.000 0.000 0.275 179 L C 1.006 177.896 176.870 0.033 0.000 1.115 179 L CA -0.592 54.269 54.840 0.037 0.000 0.820 179 L CB 0.300 42.383 42.059 0.040 0.000 1.135 179 L HN 0.593 nan 8.230 nan 0.000 0.445 180 E N 0.000 120.216 120.200 0.026 0.000 2.725 180 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 180 E CA 0.000 56.413 56.400 0.022 0.000 0.976 180 E CB 0.000 29.710 29.700 0.016 0.000 0.812 180 E HN 0.000 nan 8.360 nan 0.000 0.440