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 2qux_1_M DATA FIRST_RESID 3 DATA SEQUENCE TIVLSVGEAT RTLTEIQSTA DRQIFEEKVG PLVGRLRLTA SLRQNGAKTA DATA SEQUENCE YRVNLKLDQA DVVDSGXXXX XXLPKVRYTQ VWSHDVTIVA NSTEASRKSL DATA SEQUENCE YDLTKSLVAT SQVEDLVVNL VPLGR 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.736 174.700 0.061 0.000 1.109 3 T CA 0.000 62.166 62.100 0.110 0.000 1.349 3 T CB 0.000 68.904 68.868 0.060 0.000 0.612 4 I N 3.144 123.729 120.570 0.024 0.000 2.365 4 I HA 0.684 4.853 4.170 -0.000 0.000 0.291 4 I C -0.864 175.217 176.117 -0.059 0.000 1.004 4 I CA -0.880 60.367 61.300 -0.089 0.000 1.311 4 I CB 0.835 38.665 38.000 -0.284 0.000 1.401 4 I HN 0.645 nan 8.210 nan 0.000 0.491 5 V N 8.507 128.387 119.914 -0.055 0.000 2.325 5 V HA 0.327 4.447 4.120 -0.000 0.000 0.280 5 V C 0.124 176.189 176.094 -0.049 0.000 1.016 5 V CA -0.574 61.703 62.300 -0.038 0.000 0.818 5 V CB 1.077 32.886 31.823 -0.023 0.000 1.019 5 V HN 0.558 nan 8.190 nan 0.000 0.434 6 L N 3.017 124.209 121.223 -0.052 0.000 2.418 6 L HA 0.589 4.929 4.340 -0.000 0.000 0.265 6 L C 0.353 177.200 176.870 -0.039 0.000 1.143 6 L CA -0.047 54.760 54.840 -0.055 0.000 0.809 6 L CB 1.319 43.340 42.059 -0.063 0.000 1.124 6 L HN 0.521 nan 8.230 nan 0.000 0.456 7 S N 1.046 116.723 115.700 -0.039 0.000 2.652 7 S HA 0.245 4.715 4.470 -0.000 0.000 0.252 7 S C -0.364 174.220 174.600 -0.027 0.000 1.219 7 S CA -0.539 57.644 58.200 -0.028 0.000 1.151 7 S CB 1.355 64.540 63.200 -0.025 0.000 1.080 7 S HN 0.277 nan 8.310 nan 0.000 0.481 8 V N 3.935 123.836 119.914 -0.022 0.000 2.364 8 V HA 0.444 4.564 4.120 -0.000 0.000 0.252 8 V C 1.456 177.543 176.094 -0.012 0.000 1.075 8 V CA 1.053 63.343 62.300 -0.017 0.000 1.033 8 V CB -0.713 31.103 31.823 -0.011 0.000 1.116 8 V HN 1.160 nan 8.190 nan 0.000 0.488 9 G N 5.873 114.665 108.800 -0.013 0.000 2.889 9 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.308 9 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.308 9 G C 0.621 175.515 174.900 -0.010 0.000 1.248 9 G CA 0.741 45.836 45.100 -0.010 0.000 0.982 9 G HN 0.600 nan 8.290 nan 0.000 0.571 10 E N 1.117 121.313 120.200 -0.007 0.000 2.465 10 E HA 0.593 4.943 4.350 -0.000 0.000 0.209 10 E C 1.203 177.799 176.600 -0.007 0.000 0.951 10 E CA 0.658 57.054 56.400 -0.007 0.000 0.997 10 E CB 0.716 30.413 29.700 -0.005 0.000 1.025 10 E HN 0.960 nan 8.360 nan 0.000 0.500 11 A N 1.721 124.537 122.820 -0.006 0.000 2.444 11 A HA 0.326 4.646 4.320 -0.000 0.000 0.273 11 A C 0.536 178.116 177.584 -0.008 0.000 1.136 11 A CA -0.076 51.958 52.037 -0.005 0.000 0.799 11 A CB -0.505 18.494 19.000 -0.003 0.000 1.081 11 A HN 0.144 nan 8.150 nan 0.000 0.509 12 T N 1.093 115.642 114.554 -0.007 0.000 2.922 12 T HA 0.711 5.060 4.350 -0.000 0.000 0.285 12 T C -0.218 174.477 174.700 -0.007 0.000 1.005 12 T CA -0.862 61.232 62.100 -0.010 0.000 1.061 12 T CB 1.063 69.925 68.868 -0.009 0.000 1.007 12 T HN 0.524 nan 8.240 nan 0.000 0.502 13 R N 2.076 122.569 120.500 -0.010 0.000 2.507 13 R HA 0.363 4.703 4.340 -0.000 0.000 0.298 13 R C -0.927 175.371 176.300 -0.004 0.000 1.087 13 R CA -0.536 55.560 56.100 -0.006 0.000 0.917 13 R CB 1.429 31.724 30.300 -0.008 0.000 1.173 13 R HN 0.754 nan 8.270 nan 0.000 0.472 14 T N 4.554 119.112 114.554 0.007 0.000 2.728 14 T HA 0.407 4.757 4.350 -0.000 0.000 0.296 14 T C 0.087 174.812 174.700 0.041 0.000 0.940 14 T CA -0.412 61.699 62.100 0.018 0.000 1.013 14 T CB 0.532 69.413 68.868 0.022 0.000 0.912 14 T HN 0.121 nan 8.240 nan 0.000 0.484 15 L N 4.331 125.589 121.223 0.059 0.000 2.295 15 L HA 0.527 4.867 4.340 -0.000 0.000 0.285 15 L C 0.947 177.960 176.870 0.237 0.000 1.035 15 L CA -0.534 54.383 54.840 0.130 0.000 0.806 15 L CB 1.214 43.343 42.059 0.117 0.000 1.214 15 L HN 0.655 nan 8.230 nan 0.000 0.426 16 T N -1.532 113.143 114.554 0.202 0.000 2.855 16 T HA 0.551 4.900 4.350 -0.000 0.000 0.281 16 T C -0.125 174.589 174.700 0.024 0.000 1.007 16 T CA -0.929 61.256 62.100 0.142 0.000 1.009 16 T CB 1.638 70.538 68.868 0.054 0.000 0.983 16 T HN 0.481 nan 8.240 nan 0.000 0.455 17 E N 1.242 121.346 120.200 -0.160 0.000 2.481 17 E HA 0.083 4.433 4.350 -0.000 0.000 0.263 17 E C -0.092 176.342 176.600 -0.276 0.000 0.992 17 E CA 0.285 56.381 56.400 -0.506 0.000 0.938 17 E CB 0.036 29.505 29.700 -0.384 0.000 0.933 17 E HN 0.709 nan 8.360 nan 0.000 0.453 18 I N 1.712 122.106 120.570 -0.294 0.000 4.193 18 I HA 0.091 4.261 4.170 -0.000 0.000 0.287 18 I C 0.272 176.313 176.117 -0.126 0.000 1.175 18 I CA -0.013 61.196 61.300 -0.151 0.000 1.320 18 I CB 0.437 38.379 38.000 -0.096 0.000 1.523 18 I HN 0.487 nan 8.210 nan 0.000 0.450 19 Q N 1.471 121.183 119.800 -0.146 0.000 2.350 19 Q HA 0.322 4.661 4.340 -0.000 0.000 0.255 19 Q C -1.368 174.569 176.000 -0.105 0.000 0.951 19 Q CA -0.021 55.725 55.803 -0.095 0.000 0.751 19 Q CB 2.203 30.907 28.738 -0.055 0.000 1.296 19 Q HN 0.074 nan 8.270 nan 0.000 0.453 20 S N 2.370 118.014 115.700 -0.093 0.000 2.456 20 S HA 0.680 5.150 4.470 -0.000 0.000 0.316 20 S C -0.488 174.090 174.600 -0.038 0.000 1.089 20 S CA -0.120 58.033 58.200 -0.079 0.000 1.101 20 S CB 1.105 64.251 63.200 -0.092 0.000 0.995 20 S HN 0.633 nan 8.310 nan 0.000 0.468 21 T N 2.608 117.151 114.554 -0.017 0.000 2.870 21 T HA 0.613 4.963 4.350 -0.000 0.000 0.277 21 T C 1.553 176.256 174.700 0.006 0.000 1.000 21 T CA -0.295 61.804 62.100 -0.003 0.000 0.982 21 T CB 0.780 69.651 68.868 0.005 0.000 1.249 21 T HN 0.557 nan 8.240 nan 0.000 0.589 22 A N 0.682 123.509 122.820 0.012 0.000 1.972 22 A HA -0.098 4.222 4.320 -0.000 0.000 0.219 22 A C 1.815 179.417 177.584 0.030 0.000 1.169 22 A CA 2.025 54.073 52.037 0.019 0.000 0.635 22 A CB -0.744 18.267 19.000 0.019 0.000 0.810 22 A HN 0.908 nan 8.150 nan 0.000 0.446 23 D N -1.870 118.550 120.400 0.033 0.000 2.716 23 D HA 0.082 4.722 4.640 -0.000 0.000 0.273 23 D C 1.164 177.494 176.300 0.050 0.000 1.024 23 D CA 0.169 54.196 54.000 0.045 0.000 0.944 23 D CB -0.355 40.472 40.800 0.045 0.000 1.186 23 D HN 0.337 nan 8.370 nan 0.000 0.485 24 R N -0.041 120.484 120.500 0.042 0.000 2.598 24 R HA 0.508 4.848 4.340 -0.000 0.000 0.279 24 R C -0.956 175.369 176.300 0.042 0.000 0.984 24 R CA -0.425 55.704 56.100 0.049 0.000 0.999 24 R CB 1.243 31.567 30.300 0.040 0.000 1.114 24 R HN 0.036 nan 8.270 nan 0.000 0.493 25 Q N 2.682 122.521 119.800 0.065 0.000 2.377 25 Q HA 0.484 4.824 4.340 -0.000 0.000 0.279 25 Q C -1.602 174.444 176.000 0.077 0.000 1.049 25 Q CA -0.664 55.167 55.803 0.048 0.000 0.825 25 Q CB 2.286 31.111 28.738 0.145 0.000 1.401 25 Q HN 0.573 nan 8.270 nan 0.000 0.404 26 I N 2.920 123.461 120.570 -0.048 0.000 2.534 26 I HA 0.451 4.621 4.170 -0.000 0.000 0.288 26 I C -1.227 174.805 176.117 -0.143 0.000 1.077 26 I CA -0.533 60.776 61.300 0.015 0.000 1.051 26 I CB 1.217 39.216 38.000 -0.002 0.000 1.234 26 I HN 0.481 nan 8.210 nan 0.000 0.425 27 F N 3.520 123.477 119.950 0.011 0.000 2.575 27 F HA 0.666 5.193 4.527 -0.000 0.000 0.330 27 F C 0.097 175.903 175.800 0.009 0.000 1.056 27 F CA -0.685 57.319 58.000 0.007 0.000 0.964 27 F CB 1.750 40.752 39.000 0.004 0.000 1.258 27 F HN 0.340 nan 8.300 nan 0.000 0.484 28 E N 0.848 121.165 120.200 0.196 0.000 2.451 28 E HA 0.071 4.421 4.350 -0.000 0.000 0.295 28 E C -1.722 174.928 176.600 0.084 0.000 0.966 28 E CA -0.593 55.871 56.400 0.107 0.000 0.808 28 E CB 1.615 31.351 29.700 0.060 0.000 1.242 28 E HN 0.728 nan 8.360 nan 0.000 0.412 29 E N 3.934 124.173 120.200 0.064 0.000 2.217 29 E HA 0.055 4.405 4.350 -0.000 0.000 0.279 29 E C -0.466 176.153 176.600 0.031 0.000 1.068 29 E CA -0.214 56.213 56.400 0.046 0.000 0.882 29 E CB 0.527 30.247 29.700 0.033 0.000 1.039 29 E HN 0.176 nan 8.360 nan 0.000 0.418 30 K N 4.298 124.715 120.400 0.027 0.000 2.480 30 K HA 0.190 4.510 4.320 -0.000 0.000 0.241 30 K C -0.954 175.654 176.600 0.013 0.000 1.261 30 K CA -0.116 56.181 56.287 0.017 0.000 1.193 30 K CB 0.080 32.589 32.500 0.014 0.000 1.598 30 K HN 0.233 nan 8.250 nan 0.000 0.278 31 V N -0.623 119.297 119.914 0.011 0.000 2.808 31 V HA 0.578 4.697 4.120 -0.000 0.000 0.308 31 V C 0.504 176.601 176.094 0.005 0.000 1.099 31 V CA -0.362 61.943 62.300 0.008 0.000 0.920 31 V CB 1.765 33.593 31.823 0.008 0.000 1.014 31 V HN 0.847 nan 8.190 nan 0.000 0.425 32 G N 5.856 114.657 108.800 0.002 0.000 2.593 32 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.237 32 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.237 32 G C -2.392 172.508 174.900 -0.001 0.000 1.312 32 G CA -0.238 44.862 45.100 -0.000 0.000 0.896 32 G HN 0.779 nan 8.290 nan 0.000 0.574 33 P HA 0.349 nan 4.420 nan 0.000 0.271 33 P C 0.902 178.200 177.300 -0.002 0.000 1.233 33 P CA -0.445 62.652 63.100 -0.004 0.000 0.789 33 P CB 0.390 32.086 31.700 -0.007 0.000 0.951 34 L N 0.608 121.830 121.223 -0.002 0.000 2.465 34 L HA 0.015 4.355 4.340 -0.000 0.000 0.224 34 L C 1.223 178.092 176.870 -0.001 0.000 1.145 34 L CA 0.948 55.788 54.840 -0.001 0.000 0.834 34 L CB -0.580 41.478 42.059 -0.001 0.000 0.944 34 L HN 0.166 nan 8.230 nan 0.000 0.451 35 V N -1.005 118.907 119.914 -0.004 0.000 2.630 35 V HA 0.619 4.739 4.120 -0.000 0.000 0.305 35 V C 1.042 177.131 176.094 -0.009 0.000 1.046 35 V CA -0.009 62.288 62.300 -0.005 0.000 0.934 35 V CB 1.385 33.203 31.823 -0.008 0.000 1.003 35 V HN 0.470 nan 8.190 nan 0.000 0.451 36 G N 4.835 113.631 108.800 -0.008 0.000 2.176 36 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.252 36 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.252 36 G C 0.207 175.104 174.900 -0.005 0.000 1.024 36 G CA 0.462 45.554 45.100 -0.013 0.000 0.755 36 G HN 0.769 nan 8.290 nan 0.000 0.507 37 R N -0.875 119.629 120.500 0.006 0.000 2.490 37 R HA 0.450 4.790 4.340 -0.000 0.000 0.280 37 R C 0.682 176.997 176.300 0.025 0.000 1.077 37 R CA -0.892 55.217 56.100 0.014 0.000 1.065 37 R CB 0.861 31.171 30.300 0.017 0.000 1.003 37 R HN 0.241 nan 8.270 nan 0.000 0.470 38 L N 3.166 124.405 121.223 0.027 0.000 2.584 38 L HA 0.011 4.351 4.340 -0.000 0.000 0.272 38 L C 0.052 176.954 176.870 0.054 0.000 1.195 38 L CA 1.212 56.074 54.840 0.037 0.000 0.920 38 L CB -0.032 42.045 42.059 0.030 0.000 1.173 38 L HN 0.498 nan 8.230 nan 0.000 0.489 39 R N 4.841 125.380 120.500 0.065 0.000 2.575 39 R HA 0.609 4.949 4.340 -0.000 0.000 0.293 39 R C -1.959 174.400 176.300 0.098 0.000 0.983 39 R CA -0.949 55.204 56.100 0.087 0.000 0.887 39 R CB 1.454 31.799 30.300 0.075 0.000 1.184 39 R HN 0.600 nan 8.270 nan 0.000 0.445 40 L N 3.075 124.379 121.223 0.136 0.000 2.349 40 L HA 0.473 4.813 4.340 -0.000 0.000 0.278 40 L C -1.186 175.808 176.870 0.205 0.000 0.996 40 L CA 0.068 54.979 54.840 0.119 0.000 0.825 40 L CB 2.239 44.299 42.059 0.001 0.000 1.243 40 L HN 0.578 nan 8.230 nan 0.000 0.412 41 T N 5.106 119.754 114.554 0.156 0.000 2.801 41 T HA 0.762 5.112 4.350 -0.000 0.000 0.306 41 T C -0.082 174.704 174.700 0.143 0.000 1.020 41 T CA -0.255 61.942 62.100 0.162 0.000 0.948 41 T CB 0.840 69.777 68.868 0.116 0.000 0.962 41 T HN 0.770 nan 8.240 nan 0.000 0.465 42 A N 3.157 126.083 122.820 0.177 0.000 2.317 42 A HA 0.843 5.163 4.320 -0.000 0.000 0.327 42 A C 0.218 177.874 177.584 0.121 0.000 1.178 42 A CA -0.777 51.333 52.037 0.123 0.000 0.817 42 A CB 0.795 19.852 19.000 0.096 0.000 1.189 42 A HN 0.838 nan 8.150 nan 0.000 0.489 43 S N 1.809 117.564 115.700 0.092 0.000 2.546 43 S HA 0.660 5.130 4.470 -0.000 0.000 0.272 43 S C -1.368 173.279 174.600 0.078 0.000 1.140 43 S CA -0.595 57.655 58.200 0.083 0.000 0.920 43 S CB 1.269 64.515 63.200 0.077 0.000 1.083 43 S HN 1.432 nan 8.310 nan 0.000 0.476 44 L N 2.344 123.614 121.223 0.078 0.000 2.365 44 L HA 0.820 5.160 4.340 -0.000 0.000 0.273 44 L C -0.488 176.450 176.870 0.113 0.000 1.000 44 L CA -0.360 54.537 54.840 0.094 0.000 0.819 44 L CB 1.783 43.886 42.059 0.074 0.000 1.284 44 L HN 1.007 nan 8.230 nan 0.000 0.418 45 R N 3.509 124.098 120.500 0.148 0.000 2.536 45 R HA 0.404 4.744 4.340 -0.000 0.000 0.269 45 R C -1.675 174.689 176.300 0.108 0.000 1.113 45 R CA -0.539 55.627 56.100 0.109 0.000 0.948 45 R CB 1.731 32.074 30.300 0.071 0.000 1.237 45 R HN 0.857 nan 8.270 nan 0.000 0.441 46 Q N 2.799 122.611 119.800 0.020 0.000 2.257 46 Q HA 0.342 4.681 4.340 -0.000 0.000 0.262 46 Q C -0.544 175.370 176.000 -0.143 0.000 0.997 46 Q CA -1.103 54.581 55.803 -0.198 0.000 0.873 46 Q CB 1.750 30.241 28.738 -0.412 0.000 1.312 46 Q HN 0.596 nan 8.270 nan 0.000 0.450 47 N N 0.875 119.467 118.700 -0.181 0.000 2.354 47 N HA 0.058 4.798 4.740 -0.000 0.000 0.246 47 N C 0.895 176.347 175.510 -0.096 0.000 1.285 47 N CA 0.298 53.285 53.050 -0.106 0.000 0.925 47 N CB 0.211 38.644 38.487 -0.090 0.000 1.174 47 N HN 0.823 nan 8.380 nan 0.000 0.478 48 G N -0.562 108.202 108.800 -0.060 0.000 2.440 48 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.218 48 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.218 48 G C 1.260 176.131 174.900 -0.050 0.000 1.154 48 G CA 1.214 46.287 45.100 -0.046 0.000 0.767 48 G HN 0.832 nan 8.290 nan 0.000 0.552 49 A N -0.118 122.670 122.820 -0.054 0.000 2.216 49 A HA 0.194 4.514 4.320 -0.000 0.000 0.214 49 A C 1.523 179.067 177.584 -0.067 0.000 1.160 49 A CA 1.477 53.484 52.037 -0.050 0.000 0.725 49 A CB -0.184 18.792 19.000 -0.041 0.000 0.784 49 A HN 0.286 nan 8.150 nan 0.000 0.472 50 K N -1.324 119.012 120.400 -0.106 0.000 3.160 50 K HA -0.179 4.141 4.320 -0.000 0.000 0.280 50 K C 0.765 177.272 176.600 -0.156 0.000 1.154 50 K CA 1.480 57.676 56.287 -0.150 0.000 0.822 50 K CB -2.959 29.490 32.500 -0.085 0.000 1.239 50 K HN 0.860 nan 8.250 nan 0.000 0.489 51 T N -3.027 111.443 114.554 -0.139 0.000 3.044 51 T HA 0.522 4.871 4.350 -0.000 0.000 0.250 51 T C 0.660 175.301 174.700 -0.098 0.000 1.081 51 T CA 0.409 62.456 62.100 -0.087 0.000 1.040 51 T CB 0.562 69.401 68.868 -0.047 0.000 0.962 51 T HN 0.506 nan 8.240 nan 0.000 0.506 52 A N 0.060 122.758 122.820 -0.204 0.000 2.612 52 A HA 0.713 5.033 4.320 -0.000 0.000 0.293 52 A C -2.112 175.270 177.584 -0.337 0.000 1.075 52 A CA -1.132 50.820 52.037 -0.142 0.000 0.680 52 A CB 0.979 19.959 19.000 -0.033 0.000 1.279 52 A HN 0.283 nan 8.150 nan 0.000 0.411 53 Y N 0.487 120.798 120.300 0.018 0.000 2.485 53 Y HA 0.700 5.250 4.550 -0.000 0.000 0.345 53 Y C 0.324 176.239 175.900 0.025 0.000 0.998 53 Y CA -0.807 57.305 58.100 0.020 0.000 1.059 53 Y CB 1.877 40.348 38.460 0.018 0.000 1.234 53 Y HN 0.521 nan 8.280 nan 0.000 0.461 54 R N 2.165 122.770 120.500 0.174 0.000 2.360 54 R HA 0.480 4.820 4.340 -0.000 0.000 0.318 54 R C -1.442 174.932 176.300 0.124 0.000 0.950 54 R CA -0.857 55.317 56.100 0.123 0.000 0.837 54 R CB 1.329 31.677 30.300 0.080 0.000 1.165 54 R HN 0.437 nan 8.270 nan 0.000 0.458 55 V N 4.167 124.147 119.914 0.110 0.000 2.407 55 V HA 0.291 4.411 4.120 -0.000 0.000 0.278 55 V C -0.082 176.068 176.094 0.094 0.000 1.037 55 V CA -0.685 61.668 62.300 0.088 0.000 0.900 55 V CB 1.268 33.130 31.823 0.065 0.000 0.983 55 V HN 0.549 nan 8.190 nan 0.000 0.459 56 N N 4.976 123.731 118.700 0.091 0.000 2.314 56 N HA 0.731 5.471 4.740 -0.000 0.000 0.294 56 N C -1.146 174.427 175.510 0.105 0.000 1.029 56 N CA -0.405 52.709 53.050 0.106 0.000 0.845 56 N CB 2.145 40.688 38.487 0.095 0.000 1.321 56 N HN 0.519 nan 8.380 nan 0.000 0.481 57 L N 0.905 122.213 121.223 0.142 0.000 2.410 57 L HA 0.545 4.885 4.340 -0.000 0.000 0.270 57 L C -0.169 176.828 176.870 0.211 0.000 0.983 57 L CA -0.729 54.188 54.840 0.128 0.000 0.822 57 L CB 2.293 44.372 42.059 0.033 0.000 1.285 57 L HN 0.289 nan 8.230 nan 0.000 0.409 58 K N 3.383 123.882 120.400 0.165 0.000 2.502 58 K HA 0.535 4.855 4.320 -0.000 0.000 0.254 58 K C -1.712 174.979 176.600 0.151 0.000 0.947 58 K CA -0.691 55.699 56.287 0.172 0.000 0.834 58 K CB 1.805 34.381 32.500 0.128 0.000 1.112 58 K HN 0.415 nan 8.250 nan 0.000 0.427 59 L N 4.124 125.455 121.223 0.180 0.000 2.272 59 L HA 0.434 4.774 4.340 -0.000 0.000 0.289 59 L C -1.315 175.639 176.870 0.141 0.000 1.032 59 L CA 0.073 54.995 54.840 0.137 0.000 0.810 59 L CB 1.262 43.396 42.059 0.125 0.000 1.205 59 L HN 0.581 nan 8.230 nan 0.000 0.422 60 D N 4.538 125.003 120.400 0.107 0.000 2.425 60 D HA 0.263 4.903 4.640 -0.000 0.000 0.240 60 D C -0.868 175.481 176.300 0.081 0.000 1.080 60 D CA 0.012 54.070 54.000 0.097 0.000 0.836 60 D CB 1.636 42.484 40.800 0.081 0.000 1.125 60 D HN 0.506 nan 8.370 nan 0.000 0.525 61 Q N 1.542 121.395 119.800 0.088 0.000 2.394 61 Q HA 0.587 4.927 4.340 -0.000 0.000 0.259 61 Q C -1.099 174.927 176.000 0.044 0.000 1.021 61 Q CA -0.797 55.046 55.803 0.067 0.000 0.805 61 Q CB 1.254 30.042 28.738 0.084 0.000 1.226 61 Q HN 0.516 nan 8.270 nan 0.000 0.476 62 A N 3.656 126.478 122.820 0.003 0.000 2.363 62 A HA 0.169 4.489 4.320 -0.000 0.000 0.270 62 A C -0.351 177.149 177.584 -0.140 0.000 1.121 62 A CA -0.381 51.620 52.037 -0.059 0.000 0.800 62 A CB 0.570 19.542 19.000 -0.046 0.000 1.052 62 A HN 0.799 nan 8.150 nan 0.000 0.493 63 D N 2.503 122.699 120.400 -0.340 0.000 2.313 63 D HA 0.399 5.039 4.640 -0.000 0.000 0.239 63 D C -0.786 175.330 176.300 -0.307 0.000 1.142 63 D CA 0.163 53.909 54.000 -0.424 0.000 0.847 63 D CB 1.023 41.264 40.800 -0.932 0.000 1.082 63 D HN 0.178 nan 8.370 nan 0.000 0.480 64 V N 3.954 123.768 119.914 -0.168 0.000 2.483 64 V HA 0.445 4.565 4.120 -0.000 0.000 0.295 64 V C 0.355 176.402 176.094 -0.079 0.000 1.035 64 V CA -0.833 61.404 62.300 -0.106 0.000 0.896 64 V CB 1.656 33.441 31.823 -0.065 0.000 0.986 64 V HN 0.425 nan 8.190 nan 0.000 0.447 65 V N 0.477 120.356 119.914 -0.058 0.000 2.789 65 V HA 0.742 4.862 4.120 -0.000 0.000 0.311 65 V C -0.949 175.131 176.094 -0.023 0.000 1.073 65 V CA -0.703 61.576 62.300 -0.035 0.000 0.921 65 V CB 2.289 34.096 31.823 -0.027 0.000 1.009 65 V HN 0.915 nan 8.190 nan 0.000 0.426 66 D N 2.009 122.400 120.400 -0.015 0.000 2.441 66 D HA 0.171 4.811 4.640 -0.000 0.000 0.287 66 D C 0.075 176.371 176.300 -0.006 0.000 1.198 66 D CA -0.085 53.908 54.000 -0.010 0.000 0.894 66 D CB 1.158 41.953 40.800 -0.010 0.000 1.070 66 D HN 0.699 nan 8.370 nan 0.000 0.499 67 S N 0.327 116.025 115.700 -0.004 0.000 3.869 67 S HA 0.553 5.023 4.470 -0.000 0.000 0.241 67 S C 0.912 175.511 174.600 -0.001 0.000 1.363 67 S CA 0.009 58.208 58.200 -0.001 0.000 0.894 67 S CB 0.243 63.443 63.200 0.001 0.000 1.519 67 S HN 0.891 nan 8.310 nan 0.000 0.470 76 P HA 0.212 nan 4.420 nan 0.000 0.266 76 P C -1.236 176.056 177.300 -0.013 0.000 1.195 76 P CA 0.049 63.142 63.100 -0.012 0.000 0.768 76 P CB 0.642 32.335 31.700 -0.011 0.000 0.838 77 K N 1.270 121.659 120.400 -0.020 0.000 2.562 77 K HA 0.437 4.757 4.320 -0.000 0.000 0.267 77 K C -1.729 174.848 176.600 -0.038 0.000 0.938 77 K CA -0.804 55.470 56.287 -0.020 0.000 0.840 77 K CB 1.724 34.217 32.500 -0.012 0.000 1.390 77 K HN 0.056 nan 8.250 nan 0.000 0.428 78 V N 5.033 124.924 119.914 -0.038 0.000 2.383 78 V HA 0.272 4.392 4.120 -0.000 0.000 0.275 78 V C 0.933 176.994 176.094 -0.055 0.000 1.036 78 V CA -0.331 61.930 62.300 -0.066 0.000 0.889 78 V CB 1.223 33.017 31.823 -0.049 0.000 0.985 78 V HN 0.798 nan 8.190 nan 0.000 0.459 79 R N 3.654 124.091 120.500 -0.106 0.000 2.062 79 R HA 0.118 4.458 4.340 -0.000 0.000 0.226 79 R C -0.027 176.328 176.300 0.090 0.000 1.125 79 R CA 1.244 57.331 56.100 -0.021 0.000 0.966 79 R CB 0.125 30.407 30.300 -0.029 0.000 0.861 79 R HN 0.814 nan 8.270 nan 0.000 0.433 80 Y N -3.601 116.706 120.300 0.012 0.000 2.705 80 Y HA 0.586 5.136 4.550 -0.000 0.000 0.332 80 Y C -1.194 174.716 175.900 0.017 0.000 1.221 80 Y CA -1.424 56.684 58.100 0.013 0.000 1.059 80 Y CB 1.302 39.768 38.460 0.010 0.000 1.298 80 Y HN -0.338 nan 8.280 nan 0.000 0.459 81 T N 1.815 116.516 114.554 0.244 0.000 2.879 81 T HA 0.378 4.728 4.350 -0.000 0.000 0.290 81 T C -1.093 173.736 174.700 0.215 0.000 0.993 81 T CA -0.800 61.397 62.100 0.161 0.000 0.975 81 T CB 1.553 70.474 68.868 0.089 0.000 0.981 81 T HN 0.609 nan 8.240 nan 0.000 0.439 82 Q N 1.671 121.598 119.800 0.211 0.000 2.245 82 Q HA 0.732 5.072 4.340 -0.000 0.000 0.256 82 Q C -0.887 175.193 176.000 0.134 0.000 0.942 82 Q CA -0.822 55.078 55.803 0.162 0.000 0.896 82 Q CB 2.000 30.845 28.738 0.178 0.000 1.272 82 Q HN 0.398 nan 8.270 nan 0.000 0.442 83 V N 1.859 121.838 119.914 0.110 0.000 2.735 83 V HA 0.453 4.573 4.120 -0.000 0.000 0.310 83 V C -1.301 174.888 176.094 0.158 0.000 1.061 83 V CA -0.922 61.454 62.300 0.127 0.000 0.913 83 V CB 2.220 34.095 31.823 0.086 0.000 1.005 83 V HN 0.748 nan 8.190 nan 0.000 0.428 84 W N 4.634 125.942 121.300 0.014 0.000 2.591 84 W HA 0.632 5.292 4.660 -0.000 0.000 0.311 84 W C -0.118 176.384 176.519 -0.029 0.000 1.003 84 W CA -0.736 56.587 57.345 -0.036 0.000 1.332 84 W CB 1.767 31.217 29.460 -0.016 0.000 1.272 84 W HN 0.705 nan 8.180 nan 0.000 0.412 85 S N 4.103 119.944 115.700 0.235 0.000 2.638 85 S HA 0.683 5.153 4.470 -0.000 0.000 0.298 85 S C -0.809 173.839 174.600 0.081 0.000 1.111 85 S CA -0.424 57.902 58.200 0.210 0.000 1.027 85 S CB 2.373 65.651 63.200 0.129 0.000 1.064 85 S HN 0.478 nan 8.310 nan 0.000 0.525 86 H N 0.527 119.708 119.070 0.186 0.000 2.637 86 H HA 0.528 5.084 4.556 -0.000 0.000 0.363 86 H C -1.511 173.879 175.328 0.104 0.000 1.131 86 H CA -0.573 55.570 56.048 0.157 0.000 1.183 86 H CB 2.081 31.919 29.762 0.127 0.000 1.637 86 H HN 0.691 nan 8.280 nan 0.000 0.531 87 D N 2.608 123.123 120.400 0.192 0.000 2.575 87 D HA 0.256 4.895 4.640 -0.000 0.000 0.250 87 D C -1.226 175.145 176.300 0.119 0.000 1.279 87 D CA -0.481 53.597 54.000 0.130 0.000 0.925 87 D CB 1.408 42.261 40.800 0.089 0.000 1.261 87 D HN 0.185 nan 8.370 nan 0.000 0.567 88 V N 3.122 123.105 119.914 0.114 0.000 2.409 88 V HA 0.464 4.584 4.120 -0.000 0.000 0.291 88 V C 0.422 176.574 176.094 0.096 0.000 1.020 88 V CA -0.726 61.636 62.300 0.104 0.000 0.848 88 V CB 1.662 33.548 31.823 0.104 0.000 0.990 88 V HN 0.518 nan 8.190 nan 0.000 0.430 89 T N 6.577 121.183 114.554 0.086 0.000 2.733 89 T HA 0.647 4.997 4.350 -0.000 0.000 0.294 89 T C -0.293 174.463 174.700 0.094 0.000 0.956 89 T CA 0.075 62.226 62.100 0.086 0.000 0.987 89 T CB 0.353 69.260 68.868 0.064 0.000 0.920 89 T HN 0.363 nan 8.240 nan 0.000 0.470 90 I N 3.753 124.400 120.570 0.127 0.000 2.406 90 I HA 0.338 4.508 4.170 -0.000 0.000 0.290 90 I C -0.051 176.175 176.117 0.182 0.000 0.999 90 I CA -0.685 60.696 61.300 0.134 0.000 1.124 90 I CB 1.829 39.901 38.000 0.119 0.000 1.289 90 I HN 0.313 nan 8.210 nan 0.000 0.441 91 V N 5.850 125.842 119.914 0.130 0.000 2.567 91 V HA 0.369 4.489 4.120 -0.000 0.000 0.289 91 V C 1.195 177.380 176.094 0.153 0.000 1.049 91 V CA -0.081 62.288 62.300 0.115 0.000 0.969 91 V CB 1.284 33.147 31.823 0.067 0.000 0.995 91 V HN 0.957 nan 8.190 nan 0.000 0.471 92 A N 4.281 127.198 122.820 0.161 0.000 1.877 92 A HA -0.143 4.177 4.320 -0.000 0.000 0.216 92 A C 1.688 179.344 177.584 0.120 0.000 1.186 92 A CA 1.922 54.087 52.037 0.213 0.000 0.620 92 A CB -0.632 18.465 19.000 0.162 0.000 0.822 92 A HN 0.987 nan 8.150 nan 0.000 0.443 93 N N 0.743 119.488 118.700 0.075 0.000 2.449 93 N HA 0.002 4.742 4.740 -0.000 0.000 0.191 93 N C 0.441 175.976 175.510 0.041 0.000 1.161 93 N CA 0.689 53.768 53.050 0.049 0.000 0.863 93 N CB -0.776 37.732 38.487 0.035 0.000 0.980 93 N HN 0.414 nan 8.380 nan 0.000 0.458 94 S N -0.527 115.202 115.700 0.048 0.000 2.600 94 S HA 0.276 4.746 4.470 -0.000 0.000 0.265 94 S C 0.505 175.122 174.600 0.028 0.000 1.325 94 S CA -0.544 57.679 58.200 0.038 0.000 1.002 94 S CB 0.372 63.600 63.200 0.046 0.000 0.921 94 S HN 0.419 nan 8.310 nan 0.000 0.554 95 T N -1.664 112.904 114.554 0.023 0.000 2.904 95 T HA 0.282 4.632 4.350 -0.000 0.000 0.290 95 T C 0.876 175.583 174.700 0.012 0.000 1.018 95 T CA -0.409 61.701 62.100 0.016 0.000 1.075 95 T CB 0.911 69.788 68.868 0.015 0.000 0.986 95 T HN 0.833 nan 8.240 nan 0.000 0.523 96 E N 1.252 121.455 120.200 0.005 0.000 2.077 96 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 96 E C 2.333 178.936 176.600 0.005 0.000 0.989 96 E CA 1.093 57.491 56.400 -0.002 0.000 0.800 96 E CB -0.577 29.117 29.700 -0.010 0.000 0.746 96 E HN 0.842 nan 8.360 nan 0.000 0.452 97 A N 0.902 123.728 122.820 0.010 0.000 1.917 97 A HA -0.276 4.044 4.320 -0.000 0.000 0.219 97 A C 2.371 179.970 177.584 0.025 0.000 1.182 97 A CA 2.470 54.517 52.037 0.016 0.000 0.633 97 A CB -1.003 18.006 19.000 0.014 0.000 0.819 97 A HN 0.488 nan 8.150 nan 0.000 0.448 98 S N -0.237 115.478 115.700 0.025 0.000 2.368 98 S HA -0.182 4.288 4.470 -0.000 0.000 0.224 98 S C 2.049 176.673 174.600 0.041 0.000 1.029 98 S CA 1.203 59.422 58.200 0.032 0.000 0.988 98 S CB -0.500 62.718 63.200 0.030 0.000 0.838 98 S HN 0.619 nan 8.310 nan 0.000 0.462 99 R N 1.017 121.539 120.500 0.036 0.000 2.081 99 R HA 0.079 4.419 4.340 -0.000 0.000 0.235 99 R C 2.554 178.894 176.300 0.068 0.000 1.131 99 R CA 1.175 57.301 56.100 0.044 0.000 0.960 99 R CB -0.282 30.028 30.300 0.016 0.000 0.856 99 R HN 0.296 nan 8.270 nan 0.000 0.436 100 K N 0.569 121.000 120.400 0.052 0.000 2.097 100 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 100 K C 2.108 178.783 176.600 0.125 0.000 1.050 100 K CA 1.118 57.455 56.287 0.083 0.000 0.938 100 K CB -0.185 32.340 32.500 0.042 0.000 0.718 100 K HN 0.018 nan 8.250 nan 0.000 0.442 101 S N 0.979 116.726 115.700 0.079 0.000 2.356 101 S HA -0.145 4.325 4.470 -0.000 0.000 0.223 101 S C 1.990 176.628 174.600 0.064 0.000 1.032 101 S CA 1.161 59.399 58.200 0.062 0.000 1.005 101 S CB -0.270 62.955 63.200 0.041 0.000 0.867 101 S HN 0.292 nan 8.310 nan 0.000 0.449 102 L N 0.751 122.019 121.223 0.074 0.000 2.042 102 L HA -0.058 4.282 4.340 -0.000 0.000 0.210 102 L C 2.055 178.976 176.870 0.085 0.000 1.076 102 L CA 2.213 57.096 54.840 0.071 0.000 0.749 102 L CB -1.167 40.938 42.059 0.077 0.000 0.893 102 L HN 0.557 nan 8.230 nan 0.000 0.432 103 Y N 0.385 120.689 120.300 0.006 0.000 2.114 103 Y HA -0.264 4.286 4.550 -0.000 0.000 0.284 103 Y C 2.284 178.183 175.900 -0.003 0.000 1.143 103 Y CA 2.151 60.249 58.100 -0.003 0.000 1.135 103 Y CB -0.460 37.990 38.460 -0.016 0.000 0.980 103 Y HN 0.300 nan 8.280 nan 0.000 0.499 104 D N 0.284 120.687 120.400 0.006 0.000 2.123 104 D HA -0.202 4.438 4.640 -0.000 0.000 0.196 104 D C 2.298 178.526 176.300 -0.120 0.000 0.992 104 D CA 1.764 55.718 54.000 -0.078 0.000 0.833 104 D CB -0.473 40.354 40.800 0.045 0.000 0.954 104 D HN 0.420 nan 8.370 nan 0.000 0.455 105 L N 0.336 121.523 121.223 -0.060 0.000 2.141 105 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 105 L C 2.391 179.222 176.870 -0.064 0.000 1.094 105 L CA 1.051 55.864 54.840 -0.044 0.000 0.763 105 L CB -0.458 41.596 42.059 -0.009 0.000 0.908 105 L HN 0.033 nan 8.230 nan 0.000 0.437 106 T N -0.823 113.674 114.554 -0.095 0.000 2.812 106 T HA -0.191 4.159 4.350 -0.000 0.000 0.264 106 T C 1.906 176.515 174.700 -0.152 0.000 1.042 106 T CA 1.088 63.137 62.100 -0.086 0.000 1.140 106 T CB -0.029 68.806 68.868 -0.054 0.000 0.870 106 T HN 0.218 nan 8.240 nan 0.000 0.445 107 K N 0.951 121.160 120.400 -0.319 0.000 2.032 107 K HA -0.139 4.181 4.320 -0.000 0.000 0.209 107 K C 2.653 179.157 176.600 -0.161 0.000 1.048 107 K CA 1.633 57.728 56.287 -0.320 0.000 0.927 107 K CB -0.306 31.900 32.500 -0.489 0.000 0.712 107 K HN 0.224 nan 8.250 nan 0.000 0.441 108 S N 0.356 115.981 115.700 -0.124 0.000 2.368 108 S HA -0.128 4.342 4.470 -0.000 0.000 0.224 108 S C 1.907 176.486 174.600 -0.035 0.000 1.029 108 S CA 1.036 59.197 58.200 -0.064 0.000 0.988 108 S CB -0.309 62.863 63.200 -0.048 0.000 0.838 108 S HN 0.359 nan 8.310 nan 0.000 0.462 109 L N 1.904 123.112 121.223 -0.025 0.000 1.989 109 L HA -0.034 4.306 4.340 -0.000 0.000 0.211 109 L C 2.352 179.242 176.870 0.034 0.000 1.071 109 L CA 1.914 56.760 54.840 0.010 0.000 0.749 109 L CB -0.960 41.113 42.059 0.024 0.000 0.890 109 L HN 0.238 nan 8.230 nan 0.000 0.431 110 V N 0.140 120.073 119.914 0.032 0.000 2.392 110 V HA -0.293 3.827 4.120 -0.000 0.000 0.249 110 V C 2.753 178.860 176.094 0.022 0.000 1.059 110 V CA 1.600 63.933 62.300 0.055 0.000 1.051 110 V CB -1.477 30.335 31.823 -0.017 0.000 0.658 110 V HN 0.623 nan 8.190 nan 0.000 0.455 111 A N 0.222 123.033 122.820 -0.014 0.000 2.067 111 A HA -0.081 4.239 4.320 -0.000 0.000 0.219 111 A C 1.601 179.188 177.584 0.005 0.000 1.158 111 A CA 1.294 53.322 52.037 -0.015 0.000 0.661 111 A CB -0.841 18.140 19.000 -0.031 0.000 0.801 111 A HN 0.643 nan 8.150 nan 0.000 0.452 112 T N -1.149 113.414 114.554 0.015 0.000 2.916 112 T HA 0.275 4.625 4.350 -0.000 0.000 0.303 112 T C 1.145 175.862 174.700 0.028 0.000 1.025 112 T CA 0.265 62.376 62.100 0.018 0.000 1.142 112 T CB 1.164 70.043 68.868 0.018 0.000 0.947 112 T HN 0.579 nan 8.240 nan 0.000 0.544 113 S N 2.174 117.887 115.700 0.021 0.000 2.447 113 S HA -0.178 4.292 4.470 -0.000 0.000 0.233 113 S C 1.799 176.414 174.600 0.025 0.000 1.006 113 S CA 0.551 58.765 58.200 0.024 0.000 0.957 113 S CB -0.587 62.623 63.200 0.016 0.000 0.773 113 S HN 0.813 nan 8.310 nan 0.000 0.507 114 Q N 0.670 120.483 119.800 0.022 0.000 2.050 114 Q HA -0.056 4.283 4.340 -0.000 0.000 0.202 114 Q C 2.370 178.386 176.000 0.027 0.000 0.980 114 Q CA 1.750 57.565 55.803 0.019 0.000 0.840 114 Q CB -0.538 28.208 28.738 0.014 0.000 0.898 114 Q HN 0.525 nan 8.270 nan 0.000 0.424 115 V N 1.231 121.171 119.914 0.044 0.000 2.358 115 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 115 V C 2.205 178.353 176.094 0.091 0.000 1.047 115 V CA 1.945 64.287 62.300 0.070 0.000 1.035 115 V CB -0.566 31.326 31.823 0.116 0.000 0.658 115 V HN 0.411 nan 8.190 nan 0.000 0.452 116 E N -0.054 120.201 120.200 0.092 0.000 2.058 116 E HA -0.297 4.053 4.350 -0.000 0.000 0.194 116 E C 1.983 178.617 176.600 0.056 0.000 0.997 116 E CA 1.710 58.164 56.400 0.090 0.000 0.801 116 E CB -0.134 29.605 29.700 0.066 0.000 0.746 116 E HN 0.571 nan 8.360 nan 0.000 0.450 117 D N 0.305 120.726 120.400 0.035 0.000 2.123 117 D HA -0.167 4.473 4.640 -0.000 0.000 0.196 117 D C 2.079 178.382 176.300 0.004 0.000 0.992 117 D CA 0.716 54.726 54.000 0.017 0.000 0.833 117 D CB -0.117 40.690 40.800 0.011 0.000 0.954 117 D HN 0.185 nan 8.370 nan 0.000 0.455 118 L N 0.465 121.686 121.223 -0.002 0.000 2.046 118 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 118 L C 2.270 179.111 176.870 -0.049 0.000 1.077 118 L CA 1.341 56.164 54.840 -0.029 0.000 0.747 118 L CB -0.369 41.667 42.059 -0.039 0.000 0.896 118 L HN -0.142 nan 8.230 nan 0.000 0.432 119 V N -1.651 118.240 119.914 -0.038 0.000 2.407 119 V HA -0.161 3.958 4.120 -0.000 0.000 0.245 119 V C 2.329 178.415 176.094 -0.013 0.000 1.041 119 V CA 1.386 63.648 62.300 -0.063 0.000 1.040 119 V CB 0.030 31.825 31.823 -0.048 0.000 0.671 119 V HN 0.295 nan 8.190 nan 0.000 0.455 120 V N 0.515 120.442 119.914 0.023 0.000 2.346 120 V HA -0.077 4.043 4.120 -0.000 0.000 0.244 120 V C 1.806 177.903 176.094 0.006 0.000 1.037 120 V CA 1.807 64.123 62.300 0.027 0.000 1.029 120 V CB -0.513 31.335 31.823 0.041 0.000 0.663 120 V HN 0.549 nan 8.190 nan 0.000 0.454 121 N N -0.658 118.041 118.700 -0.001 0.000 2.197 121 N HA 0.258 4.998 4.740 -0.000 0.000 0.201 121 N C 0.690 176.189 175.510 -0.018 0.000 1.148 121 N CA 0.076 53.122 53.050 -0.007 0.000 0.883 121 N CB 0.867 39.353 38.487 -0.001 0.000 1.012 121 N HN 0.338 nan 8.380 nan 0.000 0.507 122 L N -0.048 121.158 121.223 -0.027 0.000 3.865 122 L HA -0.173 4.167 4.340 -0.000 0.000 0.408 122 L C -0.732 176.121 176.870 -0.028 0.000 1.209 122 L CA -0.010 54.808 54.840 -0.036 0.000 0.940 122 L CB -2.314 39.721 42.059 -0.041 0.000 1.971 122 L HN -0.161 nan 8.230 nan 0.000 0.899 123 V N 0.585 120.487 119.914 -0.020 0.000 2.408 123 V HA 0.275 4.394 4.120 -0.000 0.000 0.267 123 V C -1.371 174.712 176.094 -0.018 0.000 1.047 123 V CA -1.141 61.149 62.300 -0.016 0.000 0.937 123 V CB 0.889 32.707 31.823 -0.009 0.000 0.999 123 V HN -0.009 nan 8.190 nan 0.000 0.472 124 P HA 0.099 nan 4.420 nan 0.000 0.268 124 P C -0.199 177.092 177.300 -0.014 0.000 1.208 124 P CA -0.056 63.032 63.100 -0.020 0.000 0.777 124 P CB 0.452 32.141 31.700 -0.018 0.000 0.875 125 L N 1.526 122.741 121.223 -0.014 0.000 2.452 125 L HA 0.562 4.902 4.340 -0.000 0.000 0.267 125 L C 1.024 177.890 176.870 -0.006 0.000 1.188 125 L CA 0.239 55.074 54.840 -0.008 0.000 0.821 125 L CB -0.256 41.798 42.059 -0.007 0.000 1.102 125 L HN 0.656 nan 8.230 nan 0.000 0.470 126 G N 1.594 110.393 108.800 -0.003 0.000 3.400 126 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.679 126 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.679 126 G C -1.079 173.820 174.900 -0.001 0.000 1.239 126 G CA -0.968 44.131 45.100 -0.002 0.000 1.049 126 G HN 0.381 nan 8.290 nan 0.000 0.539 127 R N 0.000 120.500 120.500 -0.000 0.000 2.786 127 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 127 R CA 0.000 56.100 56.100 0.000 0.000 0.921 127 R CB 0.000 30.301 30.300 0.001 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535