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 3oyp_1_B DATA FIRST_RESID 1 DATA SEQUENCE APITAYSQQT RGLLGCIITS LTGRDKNQVD GEVQVLSTAT QSFLATCVNG DATA SEQUENCE VCWTVYHGAG SKTLAGPKGP ITQMYTNVDQ DLVGWPAPPG ARSMTPCTcG DATA SEQUENCE SSDLYLVTRH ADVIPVRRRG DSRGSLLSPR PVSYLKGSSG GPLLcPSGHV DATA SEQUENCE VGIFRAAVCT RGVAKAVDFI PVESM VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.523 177.584 -0.101 0.000 1.274 1 A CA 0.000 52.065 52.037 0.046 0.000 0.836 1 A CB 0.000 19.047 19.000 0.079 0.000 0.831 2 P HA 0.157 nan 4.420 nan 0.000 0.233 2 P C 0.299 177.475 177.300 -0.206 0.000 1.167 2 P CA 0.685 63.675 63.100 -0.184 0.000 0.770 2 P CB 0.153 31.741 31.700 -0.186 0.000 0.837 3 I N 0.384 120.769 120.570 -0.308 0.000 2.437 3 I HA 0.292 4.461 4.170 -0.002 0.000 0.298 3 I C 0.440 176.495 176.117 -0.103 0.000 0.984 3 I CA -0.542 60.633 61.300 -0.208 0.000 1.214 3 I CB 1.923 39.761 38.000 -0.269 0.000 1.365 3 I HN -0.120 nan 8.210 nan 0.000 0.469 4 T N 1.967 116.497 114.554 -0.041 0.000 2.906 4 T HA 0.919 5.268 4.350 -0.002 0.000 0.295 4 T C -0.820 173.899 174.700 0.033 0.000 1.075 4 T CA -0.908 61.200 62.100 0.015 0.000 1.005 4 T CB 2.216 71.108 68.868 0.039 0.000 1.136 4 T HN 0.834 nan 8.240 nan 0.000 0.498 5 A N 1.301 124.161 122.820 0.067 0.000 2.589 5 A HA 0.810 5.129 4.320 -0.002 0.000 0.296 5 A C -1.660 176.000 177.584 0.127 0.000 1.062 5 A CA -1.161 50.894 52.037 0.031 0.000 0.686 5 A CB 1.133 20.128 19.000 -0.009 0.000 1.282 5 A HN 1.437 nan 8.150 nan 0.000 0.404 6 Y N -0.367 119.944 120.300 0.018 0.000 2.609 6 Y HA 0.865 5.414 4.550 -0.002 0.000 0.342 6 Y C 0.040 175.949 175.900 0.015 0.000 1.058 6 Y CA -0.652 57.459 58.100 0.018 0.000 1.055 6 Y CB 1.264 39.732 38.460 0.014 0.000 1.292 6 Y HN 1.061 nan 8.280 nan 0.000 0.476 7 S N 0.880 116.668 115.700 0.147 0.000 2.648 7 S HA 0.746 5.215 4.470 -0.002 0.000 0.305 7 S C -1.264 173.410 174.600 0.124 0.000 1.094 7 S CA -0.899 57.331 58.200 0.050 0.000 0.983 7 S CB 2.101 65.317 63.200 0.027 0.000 1.101 7 S HN 0.778 nan 8.310 nan 0.000 0.514 8 Q N 0.746 120.580 119.800 0.057 0.000 2.271 8 Q HA 0.351 4.690 4.340 -0.002 0.000 0.268 8 Q C -1.429 174.582 176.000 0.018 0.000 1.021 8 Q CA -0.431 55.410 55.803 0.062 0.000 0.802 8 Q CB 2.565 31.349 28.738 0.077 0.000 1.282 8 Q HN 0.747 nan 8.270 nan 0.000 0.431 9 Q N 0.374 120.183 119.800 0.015 0.000 2.354 9 Q HA 0.203 4.542 4.340 -0.002 0.000 0.244 9 Q C 0.725 176.719 176.000 -0.011 0.000 0.969 9 Q CA 0.580 56.380 55.803 -0.005 0.000 0.885 9 Q CB 0.912 29.649 28.738 -0.002 0.000 1.241 9 Q HN 0.830 nan 8.270 nan 0.000 0.461 10 T N -0.902 113.637 114.554 -0.025 0.000 2.966 10 T HA 0.394 4.743 4.350 -0.002 0.000 0.254 10 T C 0.350 175.031 174.700 -0.032 0.000 0.961 10 T CA -0.307 61.776 62.100 -0.028 0.000 0.915 10 T CB 0.574 69.419 68.868 -0.039 0.000 1.186 10 T HN 0.436 nan 8.240 nan 0.000 0.505 11 R N -0.522 119.956 120.500 -0.037 0.000 2.764 11 R HA 0.690 5.029 4.340 -0.002 0.000 0.270 11 R C -0.278 176.002 176.300 -0.033 0.000 1.014 11 R CA -0.771 55.306 56.100 -0.037 0.000 0.904 11 R CB 1.878 32.148 30.300 -0.050 0.000 1.236 11 R HN 0.265 nan 8.270 nan 0.000 0.466 12 G N 0.029 108.812 108.800 -0.029 0.000 2.971 12 G HA2 0.365 4.324 3.960 -0.002 0.000 0.235 12 G HA3 0.365 4.324 3.960 -0.002 0.000 0.235 12 G C 0.429 175.312 174.900 -0.027 0.000 1.351 12 G CA -0.673 44.413 45.100 -0.024 0.000 1.039 12 G HN 0.391 nan 8.290 nan 0.000 0.563 13 L N -0.482 120.728 121.223 -0.021 0.000 2.056 13 L HA 0.011 4.349 4.340 -0.002 0.000 0.207 13 L C 2.737 179.594 176.870 -0.021 0.000 1.078 13 L CA 0.431 55.259 54.840 -0.021 0.000 0.749 13 L CB -0.169 41.882 42.059 -0.013 0.000 0.901 13 L HN 0.298 nan 8.230 nan 0.000 0.433 14 L N -0.113 121.099 121.223 -0.019 0.000 1.994 14 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 14 L C 2.427 179.283 176.870 -0.023 0.000 1.071 14 L CA 2.373 57.203 54.840 -0.018 0.000 0.745 14 L CB -1.625 40.425 42.059 -0.015 0.000 0.892 14 L HN 0.329 nan 8.230 nan 0.000 0.431 15 G N -1.241 107.543 108.800 -0.026 0.000 2.432 15 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.219 15 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.219 15 G C 1.888 176.765 174.900 -0.040 0.000 1.135 15 G CA 0.917 45.998 45.100 -0.032 0.000 0.767 15 G HN 0.554 nan 8.290 nan 0.000 0.550 16 C N 0.094 119.370 119.300 -0.041 0.000 2.476 16 C HA 0.127 4.586 4.460 -0.002 0.000 0.278 16 C C 2.856 177.820 174.990 -0.045 0.000 1.274 16 C CA 0.732 59.720 59.018 -0.051 0.000 1.713 16 C CB -1.004 26.705 27.740 -0.052 0.000 2.039 16 C HN 0.459 nan 8.230 nan 0.000 0.484 17 I N 0.768 121.318 120.570 -0.033 0.000 2.142 17 I HA -0.198 3.971 4.170 -0.002 0.000 0.240 17 I C 2.436 178.536 176.117 -0.028 0.000 1.078 17 I CA 1.868 63.152 61.300 -0.027 0.000 1.343 17 I CB -0.456 37.533 38.000 -0.019 0.000 1.046 17 I HN 0.336 nan 8.210 nan 0.000 0.405 18 I N 0.398 120.951 120.570 -0.028 0.000 2.118 18 I HA -0.343 3.826 4.170 -0.002 0.000 0.241 18 I C 2.482 178.578 176.117 -0.035 0.000 1.070 18 I CA 1.915 63.199 61.300 -0.028 0.000 1.327 18 I CB -0.606 37.378 38.000 -0.026 0.000 1.034 18 I HN 0.282 nan 8.210 nan 0.000 0.405 19 T N -0.011 114.517 114.554 -0.044 0.000 2.915 19 T HA -0.110 4.239 4.350 -0.002 0.000 0.269 19 T C 1.999 176.663 174.700 -0.060 0.000 1.071 19 T CA 1.452 63.519 62.100 -0.055 0.000 1.132 19 T CB -0.147 68.681 68.868 -0.066 0.000 0.878 19 T HN 0.342 nan 8.240 nan 0.000 0.479 20 S N 1.731 117.398 115.700 -0.054 0.000 2.382 20 S HA 0.028 4.497 4.470 -0.002 0.000 0.228 20 S C 1.980 176.557 174.600 -0.039 0.000 1.027 20 S CA 0.918 59.088 58.200 -0.050 0.000 0.991 20 S CB -0.381 62.796 63.200 -0.038 0.000 0.823 20 S HN 0.413 nan 8.310 nan 0.000 0.469 21 L N 1.275 122.479 121.223 -0.032 0.000 2.127 21 L HA -0.018 4.320 4.340 -0.002 0.000 0.203 21 L C 2.976 179.831 176.870 -0.026 0.000 1.080 21 L CA 1.445 56.270 54.840 -0.024 0.000 0.768 21 L CB -1.249 40.798 42.059 -0.019 0.000 0.924 21 L HN 0.443 nan 8.230 nan 0.000 0.444 22 T N -2.958 111.577 114.554 -0.031 0.000 2.942 22 T HA 0.023 4.372 4.350 -0.002 0.000 0.265 22 T C 1.627 176.304 174.700 -0.039 0.000 1.062 22 T CA 0.738 62.819 62.100 -0.032 0.000 1.139 22 T CB -0.277 68.571 68.868 -0.033 0.000 0.883 22 T HN 0.457 nan 8.240 nan 0.000 0.468 23 G N 1.675 110.445 108.800 -0.050 0.000 2.179 23 G HA2 -0.303 3.656 3.960 -0.002 0.000 0.257 23 G HA3 -0.303 3.656 3.960 -0.002 0.000 0.257 23 G C 0.177 175.034 174.900 -0.072 0.000 1.010 23 G CA 0.298 45.358 45.100 -0.066 0.000 0.736 23 G HN 0.835 nan 8.290 nan 0.000 0.513 24 R N 0.651 121.113 120.500 -0.064 0.000 2.443 24 R HA 0.296 4.635 4.340 -0.002 0.000 0.287 24 R C -1.263 174.999 176.300 -0.063 0.000 1.425 24 R CA -0.667 55.398 56.100 -0.059 0.000 1.300 24 R CB 0.373 30.647 30.300 -0.044 0.000 1.129 24 R HN 0.141 nan 8.270 nan 0.000 0.577 25 D N 3.271 123.625 120.400 -0.078 0.000 2.393 25 D HA 0.074 4.713 4.640 -0.002 0.000 0.232 25 D C 0.083 176.344 176.300 -0.064 0.000 1.192 25 D CA -0.022 53.931 54.000 -0.077 0.000 0.882 25 D CB 1.107 41.847 40.800 -0.101 0.000 1.038 25 D HN 0.450 nan 8.370 nan 0.000 0.499 26 K N 2.295 122.664 120.400 -0.051 0.000 2.444 26 K HA 0.071 4.389 4.320 -0.002 0.000 0.193 26 K C 0.390 176.967 176.600 -0.039 0.000 1.024 26 K CA -0.178 56.085 56.287 -0.042 0.000 1.077 26 K CB 0.198 32.678 32.500 -0.034 0.000 0.833 26 K HN 0.421 nan 8.250 nan 0.000 0.517 27 N N 2.246 120.920 118.700 -0.043 0.000 2.441 27 N HA -0.082 4.657 4.740 -0.002 0.000 0.251 27 N C -0.107 175.381 175.510 -0.038 0.000 1.242 27 N CA 0.008 53.035 53.050 -0.039 0.000 0.898 27 N CB 0.466 38.928 38.487 -0.043 0.000 1.100 27 N HN 0.047 nan 8.380 nan 0.000 0.443 28 Q N 2.590 122.373 119.800 -0.029 0.000 2.271 28 Q HA 0.063 4.402 4.340 -0.002 0.000 0.273 28 Q C -1.019 174.964 176.000 -0.028 0.000 1.051 28 Q CA -0.094 55.694 55.803 -0.025 0.000 0.901 28 Q CB 0.630 29.358 28.738 -0.017 0.000 1.174 28 Q HN 0.313 nan 8.270 nan 0.000 0.385 29 V N 5.101 124.996 119.914 -0.031 0.000 2.546 29 V HA 0.296 4.415 4.120 -0.002 0.000 0.284 29 V C 0.187 176.266 176.094 -0.024 0.000 1.050 29 V CA -0.059 62.221 62.300 -0.034 0.000 0.981 29 V CB 1.528 33.327 31.823 -0.041 0.000 0.990 29 V HN 0.810 nan 8.190 nan 0.000 0.474 30 D N 1.472 121.857 120.400 -0.025 0.000 2.609 30 D HA 0.593 5.232 4.640 -0.002 0.000 0.239 30 D C -0.215 176.067 176.300 -0.030 0.000 1.229 30 D CA 0.915 54.902 54.000 -0.020 0.000 0.808 30 D CB 2.386 43.179 40.800 -0.012 0.000 1.448 30 D HN 0.989 nan 8.370 nan 0.000 0.433 31 G N 1.461 110.241 108.800 -0.032 0.000 2.707 31 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.686 31 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.686 31 G C 0.294 175.176 174.900 -0.031 0.000 1.315 31 G CA 0.211 45.280 45.100 -0.051 0.000 0.832 31 G HN 0.462 nan 8.290 nan 0.000 0.573 32 E N -1.322 118.856 120.200 -0.036 0.000 2.140 32 E HA 0.288 4.637 4.350 -0.002 0.000 0.191 32 E C 1.211 177.820 176.600 0.015 0.000 0.973 32 E CA 1.247 57.643 56.400 -0.006 0.000 0.829 32 E CB 0.330 30.024 29.700 -0.009 0.000 0.781 32 E HN 0.572 nan 8.360 nan 0.000 0.466 33 V N 2.009 121.922 119.914 -0.002 0.000 2.495 33 V HA 0.281 4.400 4.120 -0.002 0.000 0.298 33 V C -0.503 175.591 176.094 -0.001 0.000 1.031 33 V CA -0.970 61.342 62.300 0.021 0.000 0.871 33 V CB 1.732 33.568 31.823 0.021 0.000 0.988 33 V HN 0.031 nan 8.190 nan 0.000 0.432 34 Q N 2.686 122.495 119.800 0.014 0.000 2.256 34 Q HA 0.493 4.831 4.340 -0.002 0.000 0.257 34 Q C -0.659 175.313 176.000 -0.048 0.000 0.936 34 Q CA -0.605 55.184 55.803 -0.023 0.000 0.903 34 Q CB 2.282 31.005 28.738 -0.024 0.000 1.263 34 Q HN 0.548 nan 8.270 nan 0.000 0.440 35 V N 4.653 124.516 119.914 -0.085 0.000 2.372 35 V HA 0.229 4.348 4.120 -0.002 0.000 0.261 35 V C 0.438 176.406 176.094 -0.210 0.000 1.055 35 V CA -0.162 62.061 62.300 -0.129 0.000 0.930 35 V CB -0.106 31.652 31.823 -0.108 0.000 1.031 35 V HN 0.523 nan 8.190 nan 0.000 0.479 36 L N 3.778 124.787 121.223 -0.356 0.000 2.352 36 L HA 0.764 5.103 4.340 -0.002 0.000 0.269 36 L C 0.261 176.742 176.870 -0.649 0.000 1.034 36 L CA -0.107 54.416 54.840 -0.528 0.000 0.806 36 L CB 1.880 43.521 42.059 -0.697 0.000 1.244 36 L HN 0.656 nan 8.230 nan 0.000 0.447 37 S N -0.517 114.898 115.700 -0.475 0.000 2.550 37 S HA 0.701 5.170 4.470 -0.002 0.000 0.270 37 S C -0.566 173.941 174.600 -0.155 0.000 1.145 37 S CA -0.313 57.706 58.200 -0.302 0.000 0.852 37 S CB 1.949 65.042 63.200 -0.179 0.000 1.119 37 S HN 0.821 nan 8.310 nan 0.000 0.465 38 T N 0.196 114.728 114.554 -0.037 0.000 2.678 38 T HA 0.791 5.139 4.350 -0.002 0.000 0.260 38 T C 1.462 176.166 174.700 0.007 0.000 0.932 38 T CA 0.027 62.136 62.100 0.016 0.000 1.043 38 T CB 0.467 69.392 68.868 0.094 0.000 1.413 38 T HN 0.872 nan 8.240 nan 0.000 0.568 39 A N 0.238 123.068 122.820 0.016 0.000 1.855 39 A HA 0.063 4.382 4.320 -0.002 0.000 0.215 39 A C 2.543 180.141 177.584 0.023 0.000 1.191 39 A CA 2.616 54.660 52.037 0.012 0.000 0.613 39 A CB -1.672 17.335 19.000 0.012 0.000 0.829 39 A HN 1.002 nan 8.150 nan 0.000 0.442 40 T N -1.193 113.384 114.554 0.038 0.000 2.901 40 T HA 0.066 4.415 4.350 -0.002 0.000 0.252 40 T C 0.796 175.533 174.700 0.061 0.000 1.035 40 T CA 1.105 63.231 62.100 0.044 0.000 1.142 40 T CB -0.231 68.663 68.868 0.044 0.000 0.869 40 T HN 0.735 nan 8.240 nan 0.000 0.442 41 Q N 0.019 119.875 119.800 0.093 0.000 2.456 41 Q HA 0.710 5.048 4.340 -0.002 0.000 0.283 41 Q C -1.401 174.704 176.000 0.176 0.000 1.084 41 Q CA -1.049 54.836 55.803 0.136 0.000 0.801 41 Q CB 1.968 30.801 28.738 0.158 0.000 1.434 41 Q HN 0.117 nan 8.270 nan 0.000 0.419 42 S N 0.860 116.658 115.700 0.164 0.000 2.568 42 S HA 0.935 5.404 4.470 -0.002 0.000 0.293 42 S C -1.403 173.299 174.600 0.169 0.000 1.089 42 S CA -0.418 57.803 58.200 0.035 0.000 0.945 42 S CB 0.892 64.060 63.200 -0.053 0.000 1.077 42 S HN 0.632 nan 8.310 nan 0.000 0.485 43 F N 0.639 120.578 119.950 -0.018 0.000 3.397 43 F HA 0.666 5.192 4.527 -0.002 0.000 0.327 43 F C -2.096 173.704 175.800 0.000 0.000 1.143 43 F CA -1.343 56.647 58.000 -0.016 0.000 0.864 43 F CB 0.509 39.485 39.000 -0.040 0.000 1.530 43 F HN 0.460 nan 8.300 nan 0.000 0.498 44 L N 1.200 122.596 121.223 0.290 0.000 2.303 44 L HA 0.950 5.289 4.340 -0.002 0.000 0.266 44 L C -0.674 176.368 176.870 0.287 0.000 1.011 44 L CA -1.228 53.717 54.840 0.174 0.000 0.818 44 L CB 1.939 44.089 42.059 0.152 0.000 1.326 44 L HN 0.985 nan 8.230 nan 0.000 0.435 45 A N 0.400 123.340 122.820 0.199 0.000 2.455 45 A HA 0.765 5.084 4.320 -0.002 0.000 0.300 45 A C -0.819 176.883 177.584 0.196 0.000 1.040 45 A CA -0.402 51.786 52.037 0.252 0.000 0.697 45 A CB 1.771 20.948 19.000 0.295 0.000 1.265 45 A HN 0.568 nan 8.150 nan 0.000 0.407 46 T N 0.992 115.687 114.554 0.236 0.000 2.895 46 T HA 0.483 4.832 4.350 -0.002 0.000 0.283 46 T C -0.514 174.341 174.700 0.259 0.000 1.014 46 T CA -0.169 62.053 62.100 0.203 0.000 1.037 46 T CB 0.858 69.835 68.868 0.182 0.000 1.006 46 T HN 0.702 nan 8.240 nan 0.000 0.468 47 C N 3.414 122.826 119.300 0.187 0.000 2.281 47 C HA 0.748 5.207 4.460 -0.002 0.000 0.325 47 C C -0.167 174.937 174.990 0.191 0.000 1.282 47 C CA -0.700 58.429 59.018 0.186 0.000 1.640 47 C CB -0.603 27.195 27.740 0.098 0.000 2.288 47 C HN 0.667 nan 8.230 nan 0.000 0.507 48 V N 4.535 124.627 119.914 0.296 0.000 2.612 48 V HA 0.448 4.566 4.120 -0.002 0.000 0.301 48 V C -0.583 175.661 176.094 0.250 0.000 1.059 48 V CA -0.700 61.731 62.300 0.217 0.000 0.886 48 V CB 1.641 33.551 31.823 0.145 0.000 1.007 48 V HN 0.909 nan 8.190 nan 0.000 0.426 49 N N 3.506 122.281 118.700 0.125 0.000 2.671 49 N HA -0.189 4.550 4.740 -0.002 0.000 0.261 49 N C 1.152 176.721 175.510 0.099 0.000 1.053 49 N CA 1.561 54.671 53.050 0.100 0.000 0.732 49 N CB -0.939 37.612 38.487 0.107 0.000 0.887 49 N HN 1.747 nan 8.380 nan 0.000 0.546 50 G N -2.405 106.435 108.800 0.065 0.000 2.168 50 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.257 50 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.257 50 G C -0.061 174.839 174.900 -0.000 0.000 0.997 50 G CA 0.539 45.658 45.100 0.032 0.000 0.708 50 G HN 0.656 nan 8.290 nan 0.000 0.520 51 V N -0.061 119.850 119.914 -0.005 0.000 2.638 51 V HA 0.432 4.551 4.120 -0.002 0.000 0.306 51 V C 0.445 176.411 176.094 -0.213 0.000 1.052 51 V CA -0.837 61.336 62.300 -0.212 0.000 0.885 51 V CB 2.018 33.530 31.823 -0.518 0.000 0.999 51 V HN 0.351 nan 8.190 nan 0.000 0.424 52 C N 4.785 123.992 119.300 -0.155 0.000 2.373 52 C HA 0.404 4.862 4.460 -0.002 0.000 0.354 52 C C -0.261 174.676 174.990 -0.088 0.000 1.249 52 C CA -0.815 58.217 59.018 0.024 0.000 1.784 52 C CB -1.054 26.807 27.740 0.201 0.000 2.408 52 C HN 0.816 nan 8.230 nan 0.000 0.542 53 W N 2.416 123.789 121.300 0.122 0.000 2.469 53 W HA 0.604 5.264 4.660 0.000 0.000 0.320 53 W C 0.582 177.162 176.519 0.101 0.000 1.086 53 W CA -0.149 57.230 57.345 0.056 0.000 1.211 53 W CB 1.289 30.763 29.460 0.023 0.000 1.298 53 W HN 0.588 nan 8.180 nan 0.000 0.525 54 T N 0.761 115.468 114.554 0.255 0.000 2.654 54 T HA 0.611 4.959 4.350 -0.002 0.000 0.289 54 T C -0.938 173.805 174.700 0.071 0.000 1.062 54 T CA -0.694 61.536 62.100 0.216 0.000 1.041 54 T CB 0.635 69.732 68.868 0.382 0.000 1.417 54 T HN 0.342 nan 8.240 nan 0.000 0.510 55 V N 1.498 121.359 119.914 -0.088 0.000 2.644 55 V HA 0.485 4.604 4.120 -0.002 0.000 0.295 55 V C 0.943 176.871 176.094 -0.277 0.000 1.053 55 V CA -0.487 61.700 62.300 -0.187 0.000 0.987 55 V CB 0.751 32.347 31.823 -0.378 0.000 1.006 55 V HN 0.935 nan 8.190 nan 0.000 0.472 56 Y N 3.521 123.704 120.300 -0.195 0.000 2.242 56 Y HA -0.187 4.362 4.550 -0.002 0.000 0.291 56 Y C 2.529 178.320 175.900 -0.182 0.000 1.137 56 Y CA 2.392 60.399 58.100 -0.155 0.000 1.181 56 Y CB -0.191 38.231 38.460 -0.063 0.000 0.989 56 Y HN 0.927 nan 8.280 nan 0.000 0.527 57 H N -2.318 116.719 119.070 -0.056 0.000 2.567 57 H HA 0.097 4.652 4.556 -0.002 0.000 0.276 57 H C 1.719 176.876 175.328 -0.286 0.000 1.016 57 H CA 1.029 57.006 56.048 -0.118 0.000 1.186 57 H CB -0.314 29.413 29.762 -0.059 0.000 1.351 57 H HN 0.474 nan 8.280 nan 0.000 0.605 58 G N 0.091 108.396 108.800 -0.824 0.000 2.742 58 G HA2 0.208 4.167 3.960 -0.002 0.000 0.204 58 G HA3 0.208 4.167 3.960 -0.002 0.000 0.204 58 G C 1.686 176.210 174.900 -0.628 0.000 1.126 58 G CA 0.428 44.884 45.100 -1.073 0.000 0.829 58 G HN 0.513 nan 8.290 nan 0.000 0.574 59 A N -0.315 122.199 122.820 -0.510 0.000 2.063 59 A HA 0.532 4.851 4.320 -0.002 0.000 0.211 59 A C 1.923 179.388 177.584 -0.198 0.000 1.177 59 A CA 1.429 53.463 52.037 -0.004 0.000 0.759 59 A CB -0.569 18.612 19.000 0.301 0.000 0.857 59 A HN 1.674 nan 8.150 nan 0.000 0.468 60 G N 0.082 108.507 108.800 -0.626 0.000 2.583 60 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.292 60 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.292 60 G C 1.128 175.621 174.900 -0.680 0.000 1.203 60 G CA 1.560 45.996 45.100 -1.107 0.000 0.987 60 G HN 1.506 nan 8.290 nan 0.000 0.554 61 S N 0.276 115.832 115.700 -0.240 0.000 2.556 61 S HA 0.347 4.816 4.470 -0.002 0.000 0.216 61 S C 0.875 175.521 174.600 0.077 0.000 0.970 61 S CA 0.948 59.156 58.200 0.013 0.000 0.912 61 S CB 0.265 63.517 63.200 0.086 0.000 0.790 61 S HN 0.759 nan 8.310 nan 0.000 0.504 62 K N 2.877 123.334 120.400 0.094 0.000 2.397 62 K HA 0.189 4.508 4.320 -0.002 0.000 0.265 62 K C 0.552 177.346 176.600 0.323 0.000 0.982 62 K CA 0.385 56.770 56.287 0.163 0.000 0.931 62 K CB 0.187 32.767 32.500 0.133 0.000 0.943 62 K HN 0.433 nan 8.250 nan 0.000 0.501 63 T N -0.588 114.084 114.554 0.196 0.000 2.882 63 T HA 0.301 4.650 4.350 -0.002 0.000 0.287 63 T C -0.237 174.370 174.700 -0.155 0.000 1.014 63 T CA -0.990 61.198 62.100 0.147 0.000 1.049 63 T CB 0.709 69.600 68.868 0.038 0.000 1.001 63 T HN 0.280 nan 8.240 nan 0.000 0.525 64 L N 2.040 122.900 121.223 -0.604 0.000 2.289 64 L HA 0.648 4.987 4.340 -0.002 0.000 0.285 64 L C 0.273 176.872 176.870 -0.452 0.000 1.049 64 L CA -0.631 53.669 54.840 -0.900 0.000 0.804 64 L CB 0.403 41.482 42.059 -1.633 0.000 1.195 64 L HN 0.969 nan 8.230 nan 0.000 0.428 65 A N 4.084 126.703 122.820 -0.334 0.000 2.451 65 A HA 0.601 4.920 4.320 -0.002 0.000 0.266 65 A C 0.398 177.864 177.584 -0.197 0.000 1.119 65 A CA 0.427 52.339 52.037 -0.209 0.000 0.786 65 A CB -0.667 18.236 19.000 -0.162 0.000 1.061 65 A HN 0.939 nan 8.150 nan 0.000 0.503 66 G N 1.624 110.334 108.800 -0.150 0.000 2.685 66 G HA2 0.655 4.614 3.960 -0.002 0.000 0.298 66 G HA3 0.655 4.614 3.960 -0.002 0.000 0.298 66 G C -2.012 172.838 174.900 -0.083 0.000 1.277 66 G CA -1.212 43.815 45.100 -0.120 0.000 0.986 66 G HN 0.354 nan 8.290 nan 0.000 0.487 67 P HA 0.079 nan 4.420 nan 0.000 0.237 67 P C 0.478 177.754 177.300 -0.041 0.000 1.178 67 P CA 0.840 63.910 63.100 -0.050 0.000 0.766 67 P CB 0.372 32.046 31.700 -0.044 0.000 0.876 68 K N -0.177 120.198 120.400 -0.042 0.000 2.646 68 K HA 0.466 4.785 4.320 -0.002 0.000 0.206 68 K C 0.566 177.145 176.600 -0.034 0.000 1.069 68 K CA -0.018 56.250 56.287 -0.032 0.000 1.067 68 K CB 0.841 33.325 32.500 -0.025 0.000 0.807 68 K HN 0.101 nan 8.250 nan 0.000 0.482 69 G N 1.567 110.340 108.800 -0.044 0.000 2.549 69 G HA2 -0.156 3.802 3.960 -0.002 0.000 0.404 69 G HA3 -0.156 3.802 3.960 -0.002 0.000 0.404 69 G C -3.022 171.842 174.900 -0.060 0.000 1.292 69 G CA -1.363 43.711 45.100 -0.045 0.000 0.935 69 G HN -0.081 nan 8.290 nan 0.000 0.512 70 P HA 0.486 nan 4.420 nan 0.000 0.269 70 P C -0.105 177.162 177.300 -0.055 0.000 1.209 70 P CA -0.042 63.017 63.100 -0.068 0.000 0.776 70 P CB 0.486 32.163 31.700 -0.039 0.000 0.876 71 I N 1.740 122.256 120.570 -0.090 0.000 2.362 71 I HA 0.194 4.363 4.170 -0.002 0.000 0.289 71 I C 0.494 176.678 176.117 0.111 0.000 0.994 71 I CA -0.441 60.841 61.300 -0.030 0.000 1.158 71 I CB 1.376 39.313 38.000 -0.105 0.000 1.315 71 I HN 0.156 nan 8.210 nan 0.000 0.451 72 T N 5.624 120.267 114.554 0.149 0.000 2.919 72 T HA 0.107 4.456 4.350 -0.002 0.000 0.302 72 T C 0.134 175.007 174.700 0.289 0.000 1.031 72 T CA -0.372 61.846 62.100 0.196 0.000 1.127 72 T CB 0.467 69.395 68.868 0.101 0.000 0.952 72 T HN 0.488 nan 8.240 nan 0.000 0.540 73 Q N 2.166 122.098 119.800 0.220 0.000 2.274 73 Q HA 0.099 4.438 4.340 -0.002 0.000 0.280 73 Q C 0.962 176.941 176.000 -0.034 0.000 1.047 73 Q CA -0.134 55.633 55.803 -0.059 0.000 0.907 73 Q CB 0.488 29.098 28.738 -0.213 0.000 1.171 73 Q HN 0.644 nan 8.270 nan 0.000 0.381 74 M N 1.119 120.681 119.600 -0.063 0.000 2.428 74 M HA 0.237 4.716 4.480 -0.002 0.000 0.239 74 M C -0.831 175.500 176.300 0.052 0.000 1.121 74 M CA 0.496 55.790 55.300 -0.011 0.000 1.019 74 M CB 0.421 33.012 32.600 -0.016 0.000 1.485 74 M HN 0.457 nan 8.290 nan 0.000 0.484 75 Y N -0.332 119.874 120.300 -0.156 0.000 2.390 75 Y HA 0.599 5.147 4.550 -0.003 0.000 0.324 75 Y C -1.730 174.126 175.900 -0.073 0.000 1.151 75 Y CA -0.601 57.459 58.100 -0.068 0.000 1.053 75 Y CB 1.654 40.121 38.460 0.012 0.000 1.277 75 Y HN 0.089 nan 8.280 nan 0.000 0.432 76 T N 5.749 119.991 114.554 -0.520 0.000 3.109 76 T HA 0.324 4.673 4.350 -0.002 0.000 0.311 76 T C -1.583 172.847 174.700 -0.451 0.000 1.011 76 T CA -0.847 61.067 62.100 -0.309 0.000 1.026 76 T CB 0.979 69.766 68.868 -0.135 0.000 1.047 76 T HN 0.637 nan 8.240 nan 0.000 0.448 77 N N 2.248 120.768 118.700 -0.301 0.000 2.500 77 N HA 0.411 5.150 4.740 -0.002 0.000 0.291 77 N C 0.659 176.024 175.510 -0.241 0.000 1.092 77 N CA -0.463 52.430 53.050 -0.261 0.000 0.890 77 N CB 1.421 39.810 38.487 -0.163 0.000 1.466 77 N HN 0.221 nan 8.380 nan 0.000 0.507 78 V N 2.394 122.078 119.914 -0.383 0.000 2.407 78 V HA -0.111 4.007 4.120 -0.002 0.000 0.245 78 V C 1.325 177.276 176.094 -0.238 0.000 1.041 78 V CA 1.335 63.324 62.300 -0.519 0.000 1.040 78 V CB -0.343 31.109 31.823 -0.618 0.000 0.671 78 V HN 0.684 nan 8.190 nan 0.000 0.455 79 D N 0.800 121.101 120.400 -0.165 0.000 2.103 79 D HA -0.237 4.402 4.640 -0.002 0.000 0.190 79 D C 2.292 178.560 176.300 -0.055 0.000 0.997 79 D CA 1.994 55.938 54.000 -0.094 0.000 0.833 79 D CB -0.325 40.430 40.800 -0.074 0.000 0.961 79 D HN 0.698 nan 8.370 nan 0.000 0.447 80 Q N 0.032 119.814 119.800 -0.031 0.000 2.451 80 Q HA -0.047 4.292 4.340 -0.002 0.000 0.206 80 Q C -0.209 175.813 176.000 0.037 0.000 0.947 80 Q CA 0.805 56.612 55.803 0.007 0.000 0.937 80 Q CB 0.307 29.066 28.738 0.035 0.000 1.025 80 Q HN -0.005 nan 8.270 nan 0.000 0.511 81 D N -0.335 120.083 120.400 0.030 0.000 2.835 81 D HA -0.160 4.479 4.640 -0.002 0.000 0.230 81 D C -1.587 174.795 176.300 0.136 0.000 1.130 81 D CA 0.466 54.523 54.000 0.096 0.000 0.738 81 D CB -1.117 39.758 40.800 0.125 0.000 1.090 81 D HN 0.394 nan 8.370 nan 0.000 0.433 82 L N 0.350 121.667 121.223 0.157 0.000 2.365 82 L HA 0.767 5.106 4.340 -0.002 0.000 0.273 82 L C -0.697 176.345 176.870 0.287 0.000 1.000 82 L CA -0.847 54.139 54.840 0.244 0.000 0.819 82 L CB 2.024 44.264 42.059 0.303 0.000 1.284 82 L HN 0.084 nan 8.230 nan 0.000 0.418 83 V N 1.101 121.147 119.914 0.220 0.000 2.925 83 V HA 1.080 5.199 4.120 -0.002 0.000 0.311 83 V C -0.393 175.624 176.094 -0.130 0.000 1.104 83 V CA -0.047 62.267 62.300 0.023 0.000 0.954 83 V CB 1.453 33.120 31.823 -0.259 0.000 1.022 83 V HN 0.994 nan 8.190 nan 0.000 0.427 84 G N 2.333 110.889 108.800 -0.407 0.000 2.620 84 G HA2 0.670 4.629 3.960 -0.002 0.000 0.301 84 G HA3 0.670 4.629 3.960 -0.002 0.000 0.301 84 G C -1.708 172.759 174.900 -0.722 0.000 1.347 84 G CA -0.600 44.015 45.100 -0.810 0.000 0.971 84 G HN 0.723 nan 8.290 nan 0.000 0.488 85 W N 0.563 121.664 121.300 -0.333 0.000 2.761 85 W HA 0.402 5.061 4.660 -0.002 0.000 0.340 85 W C -2.413 173.966 176.519 -0.233 0.000 1.072 85 W CA -2.352 54.870 57.345 -0.206 0.000 1.215 85 W CB 2.064 31.451 29.460 -0.121 0.000 1.420 85 W HN 0.271 nan 8.180 nan 0.000 0.519 86 P HA 0.013 nan 4.420 nan 0.000 0.262 86 P C -0.073 177.239 177.300 0.021 0.000 1.199 86 P CA 0.518 63.624 63.100 0.009 0.000 0.763 86 P CB 0.224 31.937 31.700 0.021 0.000 0.790 87 A N 6.739 129.556 122.820 -0.005 0.000 2.524 87 A HA 0.312 4.631 4.320 -0.002 0.000 0.250 87 A C -1.648 175.930 177.584 -0.011 0.000 1.078 87 A CA -0.824 51.212 52.037 -0.001 0.000 0.761 87 A CB -0.991 18.009 19.000 0.002 0.000 1.012 87 A HN 0.412 nan 8.150 nan 0.000 0.500 88 P HA 0.270 nan 4.420 nan 0.000 0.274 88 P C -2.699 174.586 177.300 -0.024 0.000 1.231 88 P CA -1.299 61.780 63.100 -0.034 0.000 0.790 88 P CB -0.156 31.509 31.700 -0.059 0.000 0.951 89 P HA 0.059 nan 4.420 nan 0.000 0.265 89 P C 0.908 178.199 177.300 -0.016 0.000 1.193 89 P CA 0.862 63.953 63.100 -0.015 0.000 0.765 89 P CB 0.162 31.854 31.700 -0.014 0.000 0.823 90 G N 1.446 110.240 108.800 -0.011 0.000 2.339 90 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.209 90 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.209 90 G C 0.396 175.291 174.900 -0.010 0.000 1.015 90 G CA 0.062 45.155 45.100 -0.011 0.000 0.635 90 G HN 0.856 nan 8.290 nan 0.000 0.499 91 A N 0.803 123.617 122.820 -0.010 0.000 2.520 91 A HA 0.575 4.894 4.320 -0.002 0.000 0.235 91 A C 0.699 178.283 177.584 0.001 0.000 1.065 91 A CA 0.555 52.589 52.037 -0.005 0.000 0.764 91 A CB 0.101 19.101 19.000 -0.000 0.000 1.002 91 A HN 0.520 nan 8.150 nan 0.000 0.502 92 R N 2.090 122.591 120.500 0.002 0.000 2.233 92 R HA 0.262 4.601 4.340 -0.002 0.000 0.334 92 R C -0.248 176.060 176.300 0.013 0.000 1.037 92 R CA -0.071 56.031 56.100 0.004 0.000 0.920 92 R CB 1.107 31.404 30.300 -0.004 0.000 1.137 92 R HN 0.651 nan 8.270 nan 0.000 0.492 93 S N 4.046 119.757 115.700 0.018 0.000 2.510 93 S HA 0.241 4.710 4.470 -0.002 0.000 0.279 93 S C 0.562 175.170 174.600 0.012 0.000 1.284 93 S CA -0.360 57.858 58.200 0.030 0.000 1.059 93 S CB 0.392 63.613 63.200 0.035 0.000 0.901 93 S HN 0.407 nan 8.310 nan 0.000 0.491 94 M N 2.787 122.397 119.600 0.017 0.000 2.245 94 M HA 0.295 4.774 4.480 -0.002 0.000 0.292 94 M C 0.514 176.777 176.300 -0.063 0.000 1.176 94 M CA -0.436 54.850 55.300 -0.024 0.000 1.035 94 M CB 1.065 33.661 32.600 -0.006 0.000 1.440 94 M HN 0.593 nan 8.290 nan 0.000 0.494 95 T N 0.915 115.367 114.554 -0.170 0.000 2.829 95 T HA 0.505 4.854 4.350 -0.002 0.000 0.280 95 T C -2.636 171.925 174.700 -0.232 0.000 0.999 95 T CA -1.970 59.991 62.100 -0.231 0.000 0.983 95 T CB 1.361 70.011 68.868 -0.363 0.000 0.968 95 T HN 0.228 nan 8.240 nan 0.000 0.446 96 P HA 0.106 nan 4.420 nan 0.000 0.265 96 P C -0.186 177.101 177.300 -0.022 0.000 1.187 96 P CA -0.392 62.666 63.100 -0.071 0.000 0.766 96 P CB 0.169 31.837 31.700 -0.055 0.000 0.820 97 C N 3.607 122.931 119.300 0.040 0.000 2.585 97 C HA 0.386 4.845 4.460 -0.002 0.000 0.406 97 C C 1.183 176.224 174.990 0.085 0.000 1.312 97 C CA 0.682 59.774 59.018 0.124 0.000 1.924 97 C CB -1.093 26.700 27.740 0.088 0.000 2.578 97 C HN 0.765 nan 8.230 nan 0.000 0.580 98 T N 1.262 115.883 114.554 0.111 0.000 3.516 98 T HA 0.117 4.465 4.350 -0.002 0.000 0.300 98 T C 0.761 175.489 174.700 0.047 0.000 0.995 98 T CA 0.259 62.398 62.100 0.065 0.000 0.982 98 T CB -1.034 67.871 68.868 0.061 0.000 1.199 98 T HN 0.986 nan 8.240 nan 0.000 0.481 99 c N -0.508 118.113 118.600 0.036 0.000 2.551 99 c HA 0.675 5.243 4.570 -0.002 0.000 0.277 99 c C 2.410 176.507 174.090 0.011 0.000 1.349 99 c CA 0.311 56.645 56.329 0.008 0.000 1.750 99 c CB -1.155 41.343 42.510 -0.020 0.000 2.058 99 c HN 0.998 nan 8.230 nan 0.000 0.518 100 G N 1.303 110.114 108.800 0.018 0.000 2.153 100 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.252 100 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.252 100 G C 0.191 175.100 174.900 0.015 0.000 0.994 100 G CA 0.686 45.797 45.100 0.018 0.000 0.698 100 G HN 1.013 nan 8.290 nan 0.000 0.521 101 S N -0.772 114.936 115.700 0.012 0.000 2.585 101 S HA 0.562 5.031 4.470 -0.002 0.000 0.273 101 S C 1.579 176.184 174.600 0.007 0.000 1.339 101 S CA 0.699 58.905 58.200 0.011 0.000 1.028 101 S CB 1.038 64.247 63.200 0.016 0.000 0.906 101 S HN 0.539 nan 8.310 nan 0.000 0.528 102 S N 1.804 117.504 115.700 0.001 0.000 2.517 102 S HA 0.143 4.612 4.470 -0.002 0.000 0.214 102 S C -0.413 174.160 174.600 -0.044 0.000 0.991 102 S CA -0.195 57.998 58.200 -0.010 0.000 0.906 102 S CB -0.032 63.164 63.200 -0.006 0.000 0.789 102 S HN 0.726 nan 8.310 nan 0.000 0.513 103 D N 2.506 122.882 120.400 -0.040 0.000 2.435 103 D HA 0.288 4.927 4.640 -0.002 0.000 0.230 103 D C -0.427 175.790 176.300 -0.138 0.000 1.215 103 D CA 0.212 54.151 54.000 -0.102 0.000 0.947 103 D CB 0.088 40.890 40.800 0.003 0.000 1.048 103 D HN 0.258 nan 8.370 nan 0.000 0.512 104 L N 1.706 122.778 121.223 -0.252 0.000 2.360 104 L HA 0.456 4.795 4.340 -0.002 0.000 0.271 104 L C -0.535 176.067 176.870 -0.447 0.000 1.057 104 L CA -0.969 53.743 54.840 -0.214 0.000 0.803 104 L CB 0.766 42.699 42.059 -0.210 0.000 1.207 104 L HN 0.236 nan 8.230 nan 0.000 0.445 105 Y N 1.905 122.146 120.300 -0.097 0.000 2.329 105 Y HA 0.372 4.921 4.550 -0.002 0.000 0.328 105 Y C -0.367 175.478 175.900 -0.093 0.000 0.992 105 Y CA -0.747 57.307 58.100 -0.077 0.000 1.151 105 Y CB 1.856 40.288 38.460 -0.046 0.000 1.150 105 Y HN 0.288 nan 8.280 nan 0.000 0.450 106 L N 4.791 126.010 121.223 -0.007 0.000 2.290 106 L HA 0.616 4.955 4.340 -0.002 0.000 0.284 106 L C -0.954 175.936 176.870 0.033 0.000 1.078 106 L CA -0.461 54.347 54.840 -0.054 0.000 0.815 106 L CB 0.747 42.690 42.059 -0.194 0.000 1.162 106 L HN 0.400 nan 8.230 nan 0.000 0.435 107 V N 4.763 124.705 119.914 0.047 0.000 2.407 107 V HA 0.480 4.599 4.120 -0.002 0.000 0.278 107 V C 0.618 176.764 176.094 0.086 0.000 1.037 107 V CA -0.154 62.188 62.300 0.071 0.000 0.900 107 V CB 1.232 33.087 31.823 0.053 0.000 0.983 107 V HN 0.973 nan 8.190 nan 0.000 0.459 108 T N 1.979 116.594 114.554 0.102 0.000 2.944 108 T HA 0.360 4.709 4.350 -0.002 0.000 0.284 108 T C 1.155 175.857 174.700 0.003 0.000 1.010 108 T CA -0.564 61.595 62.100 0.099 0.000 1.025 108 T CB 1.297 70.256 68.868 0.151 0.000 1.079 108 T HN 0.585 nan 8.240 nan 0.000 0.516 109 R N 0.019 120.462 120.500 -0.095 0.000 2.153 109 R HA -0.213 4.125 4.340 -0.002 0.000 0.252 109 R C 1.264 177.373 176.300 -0.318 0.000 1.158 109 R CA 1.929 57.877 56.100 -0.254 0.000 0.975 109 R CB -0.548 29.499 30.300 -0.421 0.000 0.871 109 R HN 0.780 nan 8.270 nan 0.000 0.450 110 H N -0.680 118.359 119.070 -0.053 0.000 2.555 110 H HA 0.240 4.795 4.556 -0.002 0.000 0.283 110 H C 0.755 176.076 175.328 -0.012 0.000 1.037 110 H CA 0.579 56.590 56.048 -0.061 0.000 1.169 110 H CB 0.474 30.145 29.762 -0.153 0.000 1.375 110 H HN 0.425 nan 8.280 nan 0.000 0.582 111 A N 1.126 123.987 122.820 0.068 0.000 2.860 111 A HA -0.207 4.112 4.320 -0.002 0.000 0.267 111 A C -0.589 177.058 177.584 0.104 0.000 1.421 111 A CA 0.866 52.945 52.037 0.071 0.000 0.831 111 A CB -1.804 17.241 19.000 0.074 0.000 1.041 111 A HN 0.346 nan 8.150 nan 0.000 0.623 112 D N -0.320 120.161 120.400 0.135 0.000 2.233 112 D HA 0.500 5.139 4.640 -0.002 0.000 0.240 112 D C -0.043 176.358 176.300 0.167 0.000 1.074 112 D CA -0.162 53.942 54.000 0.173 0.000 0.838 112 D CB 1.673 42.636 40.800 0.271 0.000 1.124 112 D HN 0.189 nan 8.370 nan 0.000 0.475 113 V N 3.998 123.997 119.914 0.142 0.000 2.348 113 V HA 0.280 4.399 4.120 -0.002 0.000 0.270 113 V C 0.520 176.714 176.094 0.166 0.000 1.037 113 V CA -0.718 61.667 62.300 0.142 0.000 0.872 113 V CB 0.267 32.156 31.823 0.109 0.000 1.002 113 V HN 0.403 nan 8.190 nan 0.000 0.464 114 I N 3.796 124.448 120.570 0.136 0.000 2.404 114 I HA 0.685 4.854 4.170 -0.002 0.000 0.293 114 I C -2.721 173.387 176.117 -0.014 0.000 0.992 114 I CA -2.779 58.558 61.300 0.062 0.000 1.149 114 I CB 2.249 40.254 38.000 0.009 0.000 1.315 114 I HN 0.322 nan 8.210 nan 0.000 0.446 115 P HA 0.264 nan 4.420 nan 0.000 0.276 115 P C -0.835 176.294 177.300 -0.284 0.000 1.235 115 P CA -0.172 62.729 63.100 -0.331 0.000 0.772 115 P CB 1.340 32.900 31.700 -0.233 0.000 0.871 116 V N 3.923 123.618 119.914 -0.365 0.000 2.656 116 V HA 0.495 4.614 4.120 -0.002 0.000 0.307 116 V C 0.060 176.028 176.094 -0.211 0.000 1.051 116 V CA -0.826 61.336 62.300 -0.230 0.000 0.893 116 V CB 2.212 33.915 31.823 -0.199 0.000 0.999 116 V HN 0.363 nan 8.190 nan 0.000 0.426 117 R N 3.307 123.734 120.500 -0.122 0.000 2.207 117 R HA 0.467 4.806 4.340 -0.002 0.000 0.334 117 R C -0.190 176.096 176.300 -0.023 0.000 1.013 117 R CA -0.595 55.457 56.100 -0.079 0.000 0.858 117 R CB 0.406 30.671 30.300 -0.057 0.000 1.094 117 R HN 0.729 nan 8.270 nan 0.000 0.457 118 R N 2.885 123.380 120.500 -0.007 0.000 2.585 118 R HA 0.048 4.387 4.340 -0.002 0.000 0.275 118 R C 0.114 176.449 176.300 0.058 0.000 1.018 118 R CA 0.763 56.902 56.100 0.066 0.000 1.072 118 R CB 0.501 30.838 30.300 0.062 0.000 0.953 118 R HN 0.709 nan 8.270 nan 0.000 0.419 119 R N 2.087 122.636 120.500 0.081 0.000 2.350 119 R HA 0.293 4.632 4.340 -0.002 0.000 0.199 119 R C 0.391 176.704 176.300 0.022 0.000 0.876 119 R CA 0.723 56.846 56.100 0.037 0.000 1.062 119 R CB 1.156 31.472 30.300 0.027 0.000 1.263 119 R HN 0.789 nan 8.270 nan 0.000 0.641 120 G N -0.419 108.393 108.800 0.021 0.000 2.871 120 G HA2 0.117 4.075 3.960 -0.002 0.000 0.282 120 G HA3 0.117 4.075 3.960 -0.002 0.000 0.282 120 G C -0.352 174.541 174.900 -0.011 0.000 1.212 120 G CA -0.290 44.803 45.100 -0.011 0.000 0.812 120 G HN -0.187 nan 8.290 nan 0.000 0.547 121 D N 0.074 120.442 120.400 -0.054 0.000 2.117 121 D HA -0.076 4.563 4.640 -0.002 0.000 0.197 121 D C 2.014 178.193 176.300 -0.202 0.000 0.987 121 D CA 2.139 56.102 54.000 -0.061 0.000 0.829 121 D CB 0.087 40.847 40.800 -0.067 0.000 0.961 121 D HN 0.381 nan 8.370 nan 0.000 0.460 122 S N -1.030 114.419 115.700 -0.419 0.000 2.835 122 S HA 0.364 4.833 4.470 -0.002 0.000 0.248 122 S C 0.117 174.115 174.600 -1.003 0.000 1.070 122 S CA -0.768 56.868 58.200 -0.940 0.000 1.090 122 S CB 1.242 64.148 63.200 -0.490 0.000 0.978 122 S HN 0.016 nan 8.310 nan 0.000 0.510 123 R N -0.284 119.819 120.500 -0.661 0.000 2.668 123 R HA 0.677 5.016 4.340 -0.002 0.000 0.272 123 R C -1.278 175.116 176.300 0.158 0.000 1.019 123 R CA -0.336 55.652 56.100 -0.187 0.000 0.894 123 R CB 1.790 32.029 30.300 -0.101 0.000 1.228 123 R HN 0.430 nan 8.270 nan 0.000 0.460 124 G N 0.581 109.510 108.800 0.215 0.000 2.720 124 G HA2 0.357 4.316 3.960 -0.002 0.000 0.295 124 G HA3 0.357 4.316 3.960 -0.002 0.000 0.295 124 G C -1.469 173.474 174.900 0.073 0.000 1.437 124 G CA -0.560 44.639 45.100 0.166 0.000 0.886 124 G HN 0.531 nan 8.290 nan 0.000 0.509 125 S N 0.445 116.158 115.700 0.022 0.000 2.475 125 S HA 0.672 5.140 4.470 -0.002 0.000 0.298 125 S C -0.388 174.189 174.600 -0.037 0.000 1.119 125 S CA -0.742 57.456 58.200 -0.003 0.000 1.085 125 S CB 1.647 64.842 63.200 -0.007 0.000 1.028 125 S HN 0.468 nan 8.310 nan 0.000 0.489 126 L N 3.509 124.707 121.223 -0.041 0.000 2.410 126 L HA 0.261 4.600 4.340 -0.002 0.000 0.273 126 L C 1.331 178.164 176.870 -0.062 0.000 1.144 126 L CA 0.102 54.901 54.840 -0.067 0.000 0.863 126 L CB 0.028 42.048 42.059 -0.064 0.000 1.140 126 L HN 0.831 nan 8.230 nan 0.000 0.463 127 L N 0.972 122.149 121.223 -0.077 0.000 2.046 127 L HA -0.076 4.263 4.340 -0.002 0.000 0.208 127 L C 0.666 177.503 176.870 -0.056 0.000 1.077 127 L CA 0.891 55.692 54.840 -0.064 0.000 0.747 127 L CB -0.339 41.676 42.059 -0.073 0.000 0.896 127 L HN 0.563 nan 8.230 nan 0.000 0.432 128 S N -0.076 115.583 115.700 -0.068 0.000 2.498 128 S HA 0.389 4.858 4.470 -0.002 0.000 0.324 128 S C -2.237 172.316 174.600 -0.079 0.000 1.071 128 S CA -1.118 57.040 58.200 -0.070 0.000 1.113 128 S CB 1.386 64.538 63.200 -0.081 0.000 0.976 128 S HN -0.082 nan 8.310 nan 0.000 0.462 129 P HA 0.232 nan 4.420 nan 0.000 0.265 129 P C -0.273 176.982 177.300 -0.074 0.000 1.187 129 P CA -0.063 63.008 63.100 -0.050 0.000 0.766 129 P CB 0.453 32.135 31.700 -0.030 0.000 0.820 130 R N 3.388 123.849 120.500 -0.066 0.000 2.744 130 R HA 0.535 4.874 4.340 -0.002 0.000 0.279 130 R C -2.643 173.652 176.300 -0.008 0.000 0.977 130 R CA -2.342 53.698 56.100 -0.101 0.000 0.906 130 R CB 1.100 31.295 30.300 -0.175 0.000 1.197 130 R HN 0.236 nan 8.270 nan 0.000 0.463 131 P HA -0.073 nan 4.420 nan 0.000 0.268 131 P C 0.590 177.974 177.300 0.140 0.000 1.205 131 P CA -0.047 63.102 63.100 0.083 0.000 0.771 131 P CB 0.819 32.581 31.700 0.104 0.000 0.858 132 V N 3.247 123.235 119.914 0.123 0.000 2.380 132 V HA -0.281 3.837 4.120 -0.002 0.000 0.251 132 V C 1.896 178.100 176.094 0.183 0.000 1.063 132 V CA 2.971 65.359 62.300 0.147 0.000 1.055 132 V CB -1.113 30.774 31.823 0.107 0.000 0.657 132 V HN 0.715 nan 8.190 nan 0.000 0.455 133 S N -1.615 114.185 115.700 0.166 0.000 2.447 133 S HA -0.236 4.233 4.470 -0.002 0.000 0.233 133 S C 1.879 176.613 174.600 0.224 0.000 1.006 133 S CA 1.537 59.837 58.200 0.166 0.000 0.957 133 S CB -0.845 62.430 63.200 0.124 0.000 0.773 133 S HN 0.789 nan 8.310 nan 0.000 0.507 134 Y N 1.382 121.759 120.300 0.127 0.000 2.242 134 Y HA 0.030 4.579 4.550 -0.002 0.000 0.291 134 Y C 1.872 177.910 175.900 0.231 0.000 1.137 134 Y CA 1.089 59.282 58.100 0.156 0.000 1.181 134 Y CB -0.129 38.390 38.460 0.098 0.000 0.989 134 Y HN 0.206 nan 8.280 nan 0.000 0.527 135 L N 0.382 121.869 121.223 0.440 0.000 2.270 135 L HA -0.012 4.326 4.340 -0.002 0.000 0.210 135 L C 0.761 177.831 176.870 0.332 0.000 1.104 135 L CA 0.900 55.996 54.840 0.427 0.000 0.804 135 L CB -0.734 41.602 42.059 0.460 0.000 0.937 135 L HN -0.120 nan 8.230 nan 0.000 0.450 136 K N 0.736 121.280 120.400 0.240 0.000 2.511 136 K HA 0.213 4.532 4.320 -0.002 0.000 0.280 136 K C 1.131 177.810 176.600 0.133 0.000 1.008 136 K CA 0.951 57.337 56.287 0.165 0.000 1.050 136 K CB -0.257 32.324 32.500 0.135 0.000 0.889 136 K HN 0.352 nan 8.250 nan 0.000 0.484 137 G N 1.884 110.755 108.800 0.119 0.000 2.157 137 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.239 137 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.239 137 G C 0.551 175.510 174.900 0.099 0.000 0.982 137 G CA 0.348 45.506 45.100 0.097 0.000 0.650 137 G HN 0.489 nan 8.290 nan 0.000 0.527 138 S N 0.187 115.980 115.700 0.156 0.000 2.629 138 S HA 0.374 4.843 4.470 -0.002 0.000 0.236 138 S C 1.078 175.844 174.600 0.277 0.000 1.010 138 S CA 0.513 58.850 58.200 0.229 0.000 0.981 138 S CB 0.588 63.982 63.200 0.323 0.000 0.919 138 S HN 1.411 nan 8.310 nan 0.000 0.514 139 S N 1.166 116.905 115.700 0.065 0.000 2.549 139 S HA 0.477 4.946 4.470 -0.002 0.000 0.286 139 S C 1.389 176.052 174.600 0.106 0.000 1.314 139 S CA 0.404 58.555 58.200 -0.082 0.000 1.062 139 S CB 0.688 63.798 63.200 -0.150 0.000 0.865 139 S HN 0.754 nan 8.310 nan 0.000 0.498 140 G N 2.203 111.088 108.800 0.141 0.000 2.234 140 G HA2 -0.120 3.839 3.960 -0.002 0.000 0.235 140 G HA3 -0.120 3.839 3.960 -0.002 0.000 0.235 140 G C 0.524 175.561 174.900 0.228 0.000 0.997 140 G CA -0.105 45.117 45.100 0.203 0.000 0.623 140 G HN 1.468 nan 8.290 nan 0.000 0.514 141 G N 1.359 110.313 108.800 0.256 0.000 2.544 141 G HA2 0.540 4.498 3.960 -0.002 0.000 0.242 141 G HA3 0.540 4.498 3.960 -0.002 0.000 0.242 141 G C -1.933 173.084 174.900 0.194 0.000 1.247 141 G CA -0.057 45.174 45.100 0.218 0.000 0.840 141 G HN 0.369 nan 8.290 nan 0.000 0.578 142 P HA 0.338 nan 4.420 nan 0.000 0.288 142 P C -0.828 176.474 177.300 0.004 0.000 1.267 142 P CA -0.683 62.455 63.100 0.063 0.000 0.815 142 P CB 1.773 33.503 31.700 0.051 0.000 0.989 143 L N 3.527 124.700 121.223 -0.083 0.000 2.276 143 L HA 0.312 4.651 4.340 -0.002 0.000 0.286 143 L C 0.204 177.007 176.870 -0.112 0.000 1.061 143 L CA -0.285 54.449 54.840 -0.177 0.000 0.807 143 L CB 0.409 42.190 42.059 -0.464 0.000 1.177 143 L HN 0.218 nan 8.230 nan 0.000 0.429 144 L N 3.252 124.464 121.223 -0.018 0.000 2.317 144 L HA 0.430 4.768 4.340 -0.002 0.000 0.281 144 L C 0.036 176.960 176.870 0.090 0.000 1.024 144 L CA -0.239 54.629 54.840 0.046 0.000 0.810 144 L CB 1.454 43.557 42.059 0.073 0.000 1.240 144 L HN 0.707 nan 8.230 nan 0.000 0.427 145 c N 5.468 124.107 118.600 0.064 0.000 2.679 145 c HA 0.219 4.788 4.570 -0.002 0.000 0.417 145 c C -0.836 173.292 174.090 0.063 0.000 1.302 145 c CA -0.898 55.468 56.329 0.061 0.000 1.973 145 c CB 0.441 42.972 42.510 0.035 0.000 2.715 145 c HN 0.805 nan 8.230 nan 0.000 0.628 146 P HA -0.083 nan 4.420 nan 0.000 0.223 146 P C 0.945 178.185 177.300 -0.100 0.000 1.144 146 P CA 1.691 64.804 63.100 0.021 0.000 0.783 146 P CB -0.104 31.641 31.700 0.075 0.000 0.771 147 S N -1.587 114.036 115.700 -0.128 0.000 2.582 147 S HA 0.409 4.878 4.470 -0.002 0.000 0.249 147 S C 1.277 175.780 174.600 -0.162 0.000 1.072 147 S CA -0.065 58.017 58.200 -0.196 0.000 1.115 147 S CB -1.363 61.648 63.200 -0.314 0.000 0.790 147 S HN 0.268 nan 8.310 nan 0.000 0.459 148 G N 1.274 110.039 108.800 -0.058 0.000 2.283 148 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.280 148 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.280 148 G C -0.091 174.932 174.900 0.205 0.000 1.029 148 G CA 0.385 45.510 45.100 0.040 0.000 0.840 148 G HN 0.786 nan 8.290 nan 0.000 0.505 149 H N -1.664 117.397 119.070 -0.014 0.000 2.525 149 H HA 0.488 5.043 4.556 -0.002 0.000 0.340 149 H C 0.007 175.324 175.328 -0.017 0.000 1.168 149 H CA -1.063 54.978 56.048 -0.011 0.000 1.247 149 H CB 1.980 31.736 29.762 -0.009 0.000 1.568 149 H HN 0.068 nan 8.280 nan 0.000 0.536 150 V N 3.354 123.310 119.914 0.069 0.000 2.432 150 V HA -0.043 4.076 4.120 -0.002 0.000 0.271 150 V C 1.303 177.388 176.094 -0.014 0.000 1.046 150 V CA -0.062 62.242 62.300 0.006 0.000 0.945 150 V CB 0.894 32.705 31.823 -0.021 0.000 0.992 150 V HN 0.696 nan 8.190 nan 0.000 0.471 151 V N 2.572 122.454 119.914 -0.054 0.000 2.949 151 V HA 0.683 4.801 4.120 -0.002 0.000 0.245 151 V C 0.763 176.810 176.094 -0.080 0.000 1.086 151 V CA 1.390 63.647 62.300 -0.072 0.000 1.097 151 V CB 0.195 31.947 31.823 -0.119 0.000 0.762 151 V HN 0.965 nan 8.190 nan 0.000 0.470 152 G N -0.238 108.477 108.800 -0.143 0.000 2.561 152 G HA2 0.549 4.508 3.960 -0.002 0.000 0.310 152 G HA3 0.549 4.508 3.960 -0.002 0.000 0.310 152 G C -2.043 172.855 174.900 -0.003 0.000 1.292 152 G CA -0.485 44.600 45.100 -0.024 0.000 0.811 152 G HN 0.119 nan 8.290 nan 0.000 0.482 153 I N 0.731 121.389 120.570 0.146 0.000 2.499 153 I HA 0.338 4.507 4.170 -0.002 0.000 0.288 153 I C -0.849 175.469 176.117 0.335 0.000 1.048 153 I CA -0.823 60.585 61.300 0.181 0.000 1.062 153 I CB 1.482 39.560 38.000 0.130 0.000 1.238 153 I HN 0.439 nan 8.210 nan 0.000 0.426 154 F N 7.425 127.463 119.950 0.146 0.000 2.578 154 F HA 0.123 4.649 4.527 -0.002 0.000 0.381 154 F C 1.285 177.194 175.800 0.182 0.000 1.069 154 F CA 0.089 58.198 58.000 0.181 0.000 1.231 154 F CB 0.419 39.502 39.000 0.138 0.000 1.086 154 F HN 0.665 nan 8.300 nan 0.000 0.564 155 R N 3.842 124.402 120.500 0.100 0.000 2.444 155 R HA 0.710 5.049 4.340 -0.002 0.000 0.201 155 R C -0.777 175.414 176.300 -0.182 0.000 0.861 155 R CA 0.445 56.525 56.100 -0.033 0.000 1.034 155 R CB 0.263 30.619 30.300 0.093 0.000 1.347 155 R HN 0.542 nan 8.270 nan 0.000 0.659 156 A N 0.607 123.349 122.820 -0.129 0.000 2.606 156 A HA 0.831 5.150 4.320 -0.002 0.000 0.293 156 A C -1.602 176.074 177.584 0.154 0.000 1.082 156 A CA -0.513 51.467 52.037 -0.094 0.000 0.685 156 A CB 1.676 20.638 19.000 -0.064 0.000 1.284 156 A HN 0.405 nan 8.150 nan 0.000 0.408 157 A N -0.279 122.626 122.820 0.141 0.000 2.384 157 A HA 0.816 5.135 4.320 -0.002 0.000 0.312 157 A C -0.836 176.818 177.584 0.117 0.000 1.113 157 A CA -0.398 51.781 52.037 0.237 0.000 0.779 157 A CB 1.518 20.696 19.000 0.297 0.000 1.307 157 A HN 2.142 nan 8.150 nan 0.000 0.436 158 V N 0.983 120.960 119.914 0.105 0.000 2.417 158 V HA 0.617 4.736 4.120 -0.002 0.000 0.291 158 V C -0.583 175.545 176.094 0.056 0.000 1.024 158 V CA -0.305 62.031 62.300 0.060 0.000 0.861 158 V CB 0.288 32.137 31.823 0.043 0.000 0.985 158 V HN 1.069 nan 8.190 nan 0.000 0.436 159 C N 3.681 123.007 119.300 0.043 0.000 2.913 159 C HA 0.893 5.351 4.460 -0.002 0.000 0.322 159 C C -0.070 174.935 174.990 0.026 0.000 1.292 159 C CA -0.427 58.615 59.018 0.040 0.000 1.649 159 C CB 2.291 30.058 27.740 0.046 0.000 2.139 159 C HN 0.911 nan 8.230 nan 0.000 0.475 160 T N 1.154 115.723 114.554 0.024 0.000 3.293 160 T HA 0.401 4.750 4.350 -0.002 0.000 0.320 160 T C -0.349 174.362 174.700 0.018 0.000 0.995 160 T CA -0.599 61.511 62.100 0.018 0.000 1.041 160 T CB 0.736 69.612 68.868 0.013 0.000 1.058 160 T HN 0.770 nan 8.240 nan 0.000 0.453 161 R N 1.794 122.305 120.500 0.018 0.000 3.525 161 R HA -0.236 4.102 4.340 -0.002 0.000 0.276 161 R C 1.125 177.438 176.300 0.023 0.000 1.116 161 R CA 0.947 57.058 56.100 0.018 0.000 0.745 161 R CB -2.041 28.268 30.300 0.014 0.000 1.185 161 R HN 1.324 nan 8.270 nan 0.000 0.454 162 G N -1.561 107.257 108.800 0.029 0.000 2.201 162 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.212 162 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.212 162 G C -0.125 174.801 174.900 0.044 0.000 0.994 162 G CA -0.073 45.050 45.100 0.038 0.000 0.644 162 G HN 0.829 nan 8.290 nan 0.000 0.508 163 V N -0.113 119.824 119.914 0.037 0.000 2.540 163 V HA 0.920 5.039 4.120 -0.002 0.000 0.302 163 V C 0.072 176.188 176.094 0.038 0.000 1.035 163 V CA 0.113 62.434 62.300 0.035 0.000 0.873 163 V CB 1.577 33.411 31.823 0.019 0.000 0.992 163 V HN 1.725 nan 8.190 nan 0.000 0.428 164 A N 4.866 127.714 122.820 0.047 0.000 2.301 164 A HA 0.699 5.018 4.320 -0.002 0.000 0.298 164 A C 0.468 178.069 177.584 0.028 0.000 1.185 164 A CA -0.483 51.587 52.037 0.056 0.000 0.830 164 A CB 0.986 20.044 19.000 0.096 0.000 1.112 164 A HN 1.014 nan 8.150 nan 0.000 0.508 165 K N 0.892 121.308 120.400 0.028 0.000 2.399 165 K HA 0.449 4.768 4.320 -0.002 0.000 0.196 165 K C 0.359 176.966 176.600 0.012 0.000 1.103 165 K CA 0.947 57.240 56.287 0.010 0.000 0.986 165 K CB 0.878 33.383 32.500 0.008 0.000 0.952 165 K HN 0.781 nan 8.250 nan 0.000 0.541 166 A N 0.773 123.613 122.820 0.034 0.000 2.594 166 A HA 0.635 4.954 4.320 -0.002 0.000 0.291 166 A C -1.275 176.363 177.584 0.090 0.000 1.105 166 A CA -0.780 51.283 52.037 0.043 0.000 0.694 166 A CB 1.401 20.424 19.000 0.039 0.000 1.291 166 A HN -0.056 nan 8.150 nan 0.000 0.410 167 V N -1.012 118.968 119.914 0.111 0.000 2.769 167 V HA 0.762 4.881 4.120 -0.002 0.000 0.312 167 V C -0.886 175.368 176.094 0.267 0.000 1.061 167 V CA -0.730 61.703 62.300 0.221 0.000 0.931 167 V CB 1.861 33.713 31.823 0.049 0.000 1.010 167 V HN 0.845 nan 8.190 nan 0.000 0.433 168 D N 2.782 123.380 120.400 0.330 0.000 2.192 168 D HA 0.635 5.274 4.640 -0.002 0.000 0.246 168 D C -0.996 175.502 176.300 0.330 0.000 1.042 168 D CA -0.197 53.905 54.000 0.170 0.000 0.847 168 D CB 1.923 42.767 40.800 0.073 0.000 1.186 168 D HN 0.631 nan 8.370 nan 0.000 0.461 169 F N 0.834 120.873 119.950 0.149 0.000 2.643 169 F HA 0.596 5.121 4.527 -0.002 0.000 0.314 169 F C -1.045 174.797 175.800 0.069 0.000 1.096 169 F CA -1.284 56.805 58.000 0.148 0.000 0.953 169 F CB 0.729 39.817 39.000 0.147 0.000 1.345 169 F HN 0.058 nan 8.300 nan 0.000 0.468 170 I N 3.856 124.603 120.570 0.295 0.000 2.312 170 I HA 0.333 4.502 4.170 -0.002 0.000 0.291 170 I C -2.194 174.061 176.117 0.231 0.000 1.031 170 I CA -2.046 59.337 61.300 0.138 0.000 1.293 170 I CB 1.175 39.218 38.000 0.073 0.000 1.403 170 I HN 0.350 nan 8.210 nan 0.000 0.484 171 P HA -0.020 nan 4.420 nan 0.000 0.272 171 P C 0.734 178.040 177.300 0.010 0.000 1.223 171 P CA -0.152 63.061 63.100 0.189 0.000 0.784 171 P CB 1.589 33.357 31.700 0.112 0.000 0.923 172 V N 1.599 121.503 119.914 -0.017 0.000 3.078 172 V HA -0.183 3.935 4.120 -0.002 0.000 0.265 172 V C 1.802 177.804 176.094 -0.152 0.000 1.122 172 V CA 1.819 64.042 62.300 -0.129 0.000 1.141 172 V CB -1.187 30.578 31.823 -0.097 0.000 0.735 172 V HN 0.442 nan 8.190 nan 0.000 0.498 173 E N 0.116 120.262 120.200 -0.091 0.000 2.204 173 E HA -0.110 4.239 4.350 -0.002 0.000 0.194 173 E C 2.290 178.815 176.600 -0.125 0.000 0.989 173 E CA 1.367 57.716 56.400 -0.085 0.000 0.824 173 E CB -0.255 29.420 29.700 -0.042 0.000 0.756 173 E HN 0.602 nan 8.360 nan 0.000 0.477 174 S N 0.054 115.659 115.700 -0.158 0.000 2.453 174 S HA 0.020 4.489 4.470 -0.002 0.000 0.231 174 S C 0.856 175.218 174.600 -0.396 0.000 1.005 174 S CA 0.677 58.759 58.200 -0.197 0.000 0.949 174 S CB -0.041 63.070 63.200 -0.149 0.000 0.774 174 S HN 0.161 nan 8.310 nan 0.000 0.510 175 M N 0.000 119.284 119.600 -0.526 0.000 2.572 175 M HA 0.000 4.479 4.480 -0.002 0.000 0.227 175 M CA 0.000 54.789 55.300 -0.852 0.000 0.988 175 M CB 0.000 31.817 32.600 -1.305 0.000 1.302 175 M HN 0.000 nan 8.290 nan 0.000 0.411