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 1dxp_1_A 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 0.000 177.473 177.584 -0.185 0.000 1.274 1 A CA 0.000 51.969 52.037 -0.113 0.000 0.836 1 A CB 0.000 18.923 19.000 -0.129 0.000 0.831 2 P HA 0.392 nan 4.420 nan 0.000 0.238 2 P C 0.018 177.172 177.300 -0.244 0.000 1.183 2 P CA 0.624 63.559 63.100 -0.276 0.000 0.813 2 P CB 0.313 31.824 31.700 -0.316 0.000 0.944 3 I N 0.335 120.719 120.570 -0.311 0.000 2.562 3 I HA 0.274 4.443 4.170 -0.001 0.000 0.301 3 I C 0.241 176.296 176.117 -0.103 0.000 1.003 3 I CA -0.572 60.625 61.300 -0.172 0.000 1.127 3 I CB 2.246 40.145 38.000 -0.168 0.000 1.304 3 I HN -0.102 nan 8.210 nan 0.000 0.446 4 T N 2.105 116.632 114.554 -0.045 0.000 2.942 4 T HA 0.918 5.267 4.350 -0.001 0.000 0.289 4 T C -0.671 174.034 174.700 0.007 0.000 1.044 4 T CA -0.872 61.228 62.100 -0.001 0.000 1.023 4 T CB 2.137 71.023 68.868 0.032 0.000 1.123 4 T HN 0.732 nan 8.240 nan 0.000 0.512 5 A N 1.115 123.958 122.820 0.038 0.000 2.574 5 A HA 0.776 5.095 4.320 -0.001 0.000 0.297 5 A C -1.585 176.048 177.584 0.083 0.000 1.062 5 A CA -1.159 50.871 52.037 -0.011 0.000 0.686 5 A CB 1.116 20.104 19.000 -0.019 0.000 1.285 5 A HN 1.229 nan 8.150 nan 0.000 0.403 6 Y N -0.345 119.961 120.300 0.010 0.000 2.581 6 Y HA 0.820 5.369 4.550 -0.002 0.000 0.345 6 Y C 0.057 175.964 175.900 0.013 0.000 1.036 6 Y CA -0.917 57.191 58.100 0.014 0.000 1.042 6 Y CB 1.054 39.521 38.460 0.010 0.000 1.289 6 Y HN 0.643 nan 8.280 nan 0.000 0.471 7 S N 1.189 117.010 115.700 0.201 0.000 2.687 7 S HA 0.688 5.157 4.470 -0.001 0.000 0.283 7 S C -1.035 173.675 174.600 0.183 0.000 1.170 7 S CA -1.057 57.212 58.200 0.115 0.000 1.008 7 S CB 1.551 64.800 63.200 0.082 0.000 1.026 7 S HN 0.700 nan 8.310 nan 0.000 0.541 8 Q N 0.482 120.346 119.800 0.105 0.000 2.268 8 Q HA 0.319 4.659 4.340 -0.001 0.000 0.266 8 Q C -1.272 174.754 176.000 0.043 0.000 1.006 8 Q CA -0.403 55.456 55.803 0.094 0.000 0.824 8 Q CB 2.439 31.244 28.738 0.111 0.000 1.306 8 Q HN 0.775 nan 8.270 nan 0.000 0.424 9 Q N 0.858 120.677 119.800 0.033 0.000 2.260 9 Q HA 0.331 4.670 4.340 -0.001 0.000 0.242 9 Q C 0.048 176.049 176.000 0.003 0.000 0.932 9 Q CA 0.308 56.119 55.803 0.013 0.000 0.891 9 Q CB 1.044 29.792 28.738 0.016 0.000 1.222 9 Q HN 0.844 nan 8.270 nan 0.000 0.453 10 T N 0.012 114.558 114.554 -0.012 0.000 2.958 10 T HA 0.399 4.748 4.350 -0.001 0.000 0.256 10 T C 0.399 175.087 174.700 -0.021 0.000 0.983 10 T CA -0.325 61.765 62.100 -0.017 0.000 0.924 10 T CB 0.491 69.342 68.868 -0.028 0.000 1.136 10 T HN 0.574 nan 8.240 nan 0.000 0.506 11 R N -0.806 119.680 120.500 -0.023 0.000 2.752 11 R HA 0.683 5.022 4.340 -0.001 0.000 0.271 11 R C -0.370 175.919 176.300 -0.019 0.000 1.026 11 R CA -0.768 55.318 56.100 -0.024 0.000 0.901 11 R CB 1.714 31.993 30.300 -0.035 0.000 1.243 11 R HN 0.236 nan 8.270 nan 0.000 0.463 12 G N -0.169 108.621 108.800 -0.016 0.000 3.257 12 G HA2 0.335 4.294 3.960 -0.001 0.000 0.205 12 G HA3 0.335 4.294 3.960 -0.001 0.000 0.205 12 G C 0.493 175.385 174.900 -0.013 0.000 1.234 12 G CA -0.661 44.432 45.100 -0.011 0.000 0.918 12 G HN 0.358 nan 8.290 nan 0.000 0.602 13 L N -0.435 120.783 121.223 -0.008 0.000 1.956 13 L HA -0.089 4.250 4.340 -0.001 0.000 0.216 13 L C 2.918 179.782 176.870 -0.010 0.000 1.073 13 L CA 1.080 55.916 54.840 -0.007 0.000 0.762 13 L CB -0.283 41.775 42.059 -0.002 0.000 0.889 13 L HN 0.262 nan 8.230 nan 0.000 0.433 14 L N -0.163 121.055 121.223 -0.008 0.000 2.042 14 L HA -0.183 4.156 4.340 -0.001 0.000 0.210 14 L C 2.546 179.407 176.870 -0.014 0.000 1.076 14 L CA 2.195 57.029 54.840 -0.009 0.000 0.749 14 L CB -1.822 40.233 42.059 -0.008 0.000 0.893 14 L HN 0.376 nan 8.230 nan 0.000 0.432 15 G N -1.670 107.120 108.800 -0.017 0.000 2.422 15 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.218 15 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.218 15 G C 1.868 176.751 174.900 -0.028 0.000 1.140 15 G CA 0.800 45.887 45.100 -0.023 0.000 0.775 15 G HN 0.468 nan 8.290 nan 0.000 0.545 16 C N 0.280 119.564 119.300 -0.027 0.000 2.541 16 C HA 0.095 4.554 4.460 -0.001 0.000 0.282 16 C C 2.868 177.842 174.990 -0.027 0.000 1.263 16 C CA 0.852 59.851 59.018 -0.033 0.000 1.709 16 C CB -1.045 26.677 27.740 -0.031 0.000 2.097 16 C HN 0.467 nan 8.230 nan 0.000 0.480 17 I N 1.012 121.572 120.570 -0.017 0.000 2.185 17 I HA -0.257 3.912 4.170 -0.001 0.000 0.246 17 I C 2.266 178.374 176.117 -0.015 0.000 1.088 17 I CA 1.965 63.258 61.300 -0.012 0.000 1.347 17 I CB -0.437 37.559 38.000 -0.006 0.000 1.041 17 I HN 0.397 nan 8.210 nan 0.000 0.415 18 I N 0.104 120.664 120.570 -0.017 0.000 2.361 18 I HA -0.249 3.920 4.170 -0.001 0.000 0.251 18 I C 2.257 178.360 176.117 -0.024 0.000 1.133 18 I CA 1.497 62.786 61.300 -0.018 0.000 1.413 18 I CB -0.424 37.566 38.000 -0.017 0.000 1.073 18 I HN 0.265 nan 8.210 nan 0.000 0.424 19 T N -0.607 113.928 114.554 -0.032 0.000 3.035 19 T HA -0.053 4.296 4.350 -0.001 0.000 0.259 19 T C 2.004 176.677 174.700 -0.045 0.000 1.078 19 T CA 1.157 63.232 62.100 -0.042 0.000 1.132 19 T CB -0.089 68.747 68.868 -0.053 0.000 0.900 19 T HN 0.472 nan 8.240 nan 0.000 0.480 20 S N 1.635 117.313 115.700 -0.037 0.000 2.406 20 S HA 0.122 4.591 4.470 -0.001 0.000 0.228 20 S C 1.964 176.552 174.600 -0.020 0.000 1.020 20 S CA 0.409 58.592 58.200 -0.030 0.000 0.965 20 S CB -0.592 62.597 63.200 -0.017 0.000 0.798 20 S HN 0.363 nan 8.310 nan 0.000 0.488 21 L N 1.533 122.745 121.223 -0.018 0.000 2.240 21 L HA 0.000 4.339 4.340 -0.001 0.000 0.211 21 L C 2.723 179.585 176.870 -0.014 0.000 1.106 21 L CA 1.589 56.422 54.840 -0.012 0.000 0.793 21 L CB -0.417 41.636 42.059 -0.010 0.000 0.927 21 L HN 0.633 nan 8.230 nan 0.000 0.446 22 T N -5.569 108.973 114.554 -0.021 0.000 3.038 22 T HA 0.217 4.566 4.350 -0.001 0.000 0.244 22 T C 1.439 176.122 174.700 -0.028 0.000 1.016 22 T CA 0.566 62.653 62.100 -0.022 0.000 1.098 22 T CB 0.651 69.504 68.868 -0.024 0.000 0.954 22 T HN 0.287 nan 8.240 nan 0.000 0.469 23 G N 1.779 110.556 108.800 -0.038 0.000 2.157 23 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.248 23 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.248 23 G C 0.098 174.962 174.900 -0.060 0.000 0.979 23 G CA 0.101 45.170 45.100 -0.051 0.000 0.650 23 G HN 0.797 nan 8.290 nan 0.000 0.529 24 R N 0.658 121.126 120.500 -0.053 0.000 2.360 24 R HA 0.490 4.829 4.340 -0.001 0.000 0.318 24 R C -1.889 174.377 176.300 -0.057 0.000 0.950 24 R CA -0.667 55.402 56.100 -0.052 0.000 0.837 24 R CB 1.031 31.308 30.300 -0.038 0.000 1.165 24 R HN 0.089 nan 8.270 nan 0.000 0.458 25 D N 3.813 124.173 120.400 -0.067 0.000 2.425 25 D HA 0.189 4.828 4.640 -0.001 0.000 0.240 25 D C -0.118 176.148 176.300 -0.056 0.000 1.080 25 D CA -0.338 53.622 54.000 -0.067 0.000 0.836 25 D CB 1.666 42.413 40.800 -0.089 0.000 1.125 25 D HN 0.513 nan 8.370 nan 0.000 0.525 26 K N 1.935 122.308 120.400 -0.045 0.000 2.393 26 K HA 0.146 4.465 4.320 -0.001 0.000 0.193 26 K C 0.504 177.082 176.600 -0.035 0.000 1.026 26 K CA -0.184 56.081 56.287 -0.037 0.000 1.064 26 K CB 0.288 32.771 32.500 -0.029 0.000 0.833 26 K HN 0.424 nan 8.250 nan 0.000 0.521 27 N N 2.216 120.892 118.700 -0.040 0.000 2.374 27 N HA -0.090 4.649 4.740 -0.001 0.000 0.241 27 N C -0.092 175.397 175.510 -0.035 0.000 1.262 27 N CA 0.070 53.099 53.050 -0.036 0.000 0.880 27 N CB 0.448 38.910 38.487 -0.041 0.000 1.105 27 N HN 0.066 nan 8.380 nan 0.000 0.438 28 Q N 2.246 122.030 119.800 -0.027 0.000 2.286 28 Q HA 0.144 4.483 4.340 -0.001 0.000 0.257 28 Q C -1.266 174.718 176.000 -0.027 0.000 0.941 28 Q CA -0.236 55.553 55.803 -0.024 0.000 0.912 28 Q CB 0.983 29.712 28.738 -0.015 0.000 1.192 28 Q HN 0.276 nan 8.270 nan 0.000 0.410 29 V N 4.757 124.652 119.914 -0.031 0.000 2.439 29 V HA 0.299 4.418 4.120 -0.001 0.000 0.282 29 V C -0.224 175.854 176.094 -0.026 0.000 1.039 29 V CA -0.384 61.895 62.300 -0.036 0.000 0.913 29 V CB 1.547 33.343 31.823 -0.046 0.000 0.983 29 V HN 0.837 nan 8.190 nan 0.000 0.460 30 D N 2.255 122.640 120.400 -0.026 0.000 2.581 30 D HA 0.757 5.396 4.640 -0.001 0.000 0.232 30 D C -0.158 176.124 176.300 -0.031 0.000 1.143 30 D CA 0.880 54.867 54.000 -0.022 0.000 0.881 30 D CB 2.267 43.061 40.800 -0.011 0.000 1.500 30 D HN 0.981 nan 8.370 nan 0.000 0.458 31 G N 1.384 110.164 108.800 -0.034 0.000 2.555 31 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.686 31 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.686 31 G C 0.111 174.989 174.900 -0.038 0.000 1.275 31 G CA -0.115 44.952 45.100 -0.055 0.000 0.871 31 G HN 0.424 nan 8.290 nan 0.000 0.603 32 E N -1.456 118.717 120.200 -0.045 0.000 2.299 32 E HA 0.298 4.647 4.350 -0.001 0.000 0.193 32 E C 1.013 177.617 176.600 0.007 0.000 0.998 32 E CA 1.097 57.488 56.400 -0.015 0.000 0.851 32 E CB 0.497 30.188 29.700 -0.017 0.000 0.795 32 E HN 0.593 nan 8.360 nan 0.000 0.492 33 V N 1.881 121.791 119.914 -0.007 0.000 2.525 33 V HA 0.255 4.374 4.120 -0.001 0.000 0.299 33 V C -0.620 175.471 176.094 -0.006 0.000 1.034 33 V CA -1.058 61.249 62.300 0.012 0.000 0.863 33 V CB 1.791 33.617 31.823 0.005 0.000 0.999 33 V HN -0.053 nan 8.190 nan 0.000 0.423 34 Q N 2.868 122.673 119.800 0.008 0.000 2.243 34 Q HA 0.508 4.847 4.340 -0.001 0.000 0.252 34 Q C -0.460 175.511 176.000 -0.048 0.000 0.909 34 Q CA -0.460 55.326 55.803 -0.028 0.000 0.922 34 Q CB 2.116 30.835 28.738 -0.032 0.000 1.215 34 Q HN 0.568 nan 8.270 nan 0.000 0.427 35 V N 4.485 124.353 119.914 -0.078 0.000 2.432 35 V HA 0.326 4.445 4.120 -0.001 0.000 0.271 35 V C 0.297 176.279 176.094 -0.186 0.000 1.046 35 V CA -0.346 61.887 62.300 -0.112 0.000 0.945 35 V CB 0.375 32.146 31.823 -0.086 0.000 0.992 35 V HN 0.520 nan 8.190 nan 0.000 0.471 36 L N 3.881 124.912 121.223 -0.320 0.000 2.342 36 L HA 0.733 5.072 4.340 -0.001 0.000 0.271 36 L C 0.025 176.552 176.870 -0.571 0.000 1.008 36 L CA -0.196 54.336 54.840 -0.514 0.000 0.818 36 L CB 2.073 43.607 42.059 -0.874 0.000 1.296 36 L HN 0.633 nan 8.230 nan 0.000 0.427 37 S N -0.179 115.284 115.700 -0.395 0.000 2.549 37 S HA 0.755 5.224 4.470 -0.001 0.000 0.280 37 S C -0.315 174.227 174.600 -0.096 0.000 1.109 37 S CA -0.397 57.674 58.200 -0.215 0.000 0.905 37 S CB 1.973 65.110 63.200 -0.105 0.000 1.081 37 S HN 0.804 nan 8.310 nan 0.000 0.477 38 T N 0.264 114.849 114.554 0.052 0.000 2.708 38 T HA 0.749 5.098 4.350 -0.001 0.000 0.256 38 T C 1.440 176.176 174.700 0.060 0.000 0.946 38 T CA 0.056 62.206 62.100 0.085 0.000 1.039 38 T CB 0.144 69.119 68.868 0.178 0.000 1.557 38 T HN 0.611 nan 8.240 nan 0.000 0.576 39 A N 0.544 123.398 122.820 0.057 0.000 1.898 39 A HA 0.090 4.409 4.320 -0.001 0.000 0.216 39 A C 2.339 179.951 177.584 0.047 0.000 1.181 39 A CA 2.184 54.245 52.037 0.040 0.000 0.620 39 A CB -1.498 17.521 19.000 0.032 0.000 0.819 39 A HN 1.002 nan 8.150 nan 0.000 0.442 40 T N -2.964 111.628 114.554 0.063 0.000 2.990 40 T HA 0.267 4.616 4.350 -0.001 0.000 0.249 40 T C 0.687 175.438 174.700 0.086 0.000 1.039 40 T CA 0.266 62.403 62.100 0.062 0.000 1.036 40 T CB -0.018 68.881 68.868 0.051 0.000 0.994 40 T HN 0.646 nan 8.240 nan 0.000 0.489 41 Q N -0.027 119.851 119.800 0.130 0.000 2.687 41 Q HA 0.785 5.125 4.340 -0.001 0.000 0.305 41 Q C -1.567 174.568 176.000 0.225 0.000 1.006 41 Q CA -1.088 54.825 55.803 0.184 0.000 0.763 41 Q CB 1.943 30.812 28.738 0.219 0.000 1.506 41 Q HN 0.012 nan 8.270 nan 0.000 0.459 42 S N 0.176 116.036 115.700 0.267 0.000 2.575 42 S HA 0.844 5.313 4.470 -0.001 0.000 0.278 42 S C -1.696 173.068 174.600 0.273 0.000 1.139 42 S CA -0.532 57.758 58.200 0.150 0.000 0.954 42 S CB 0.659 63.897 63.200 0.062 0.000 1.054 42 S HN 0.547 nan 8.310 nan 0.000 0.483 43 F N 1.330 121.294 119.950 0.023 0.000 3.052 43 F HA 0.733 5.260 4.527 -0.001 0.000 0.323 43 F C -2.117 173.704 175.800 0.034 0.000 1.178 43 F CA -1.346 56.670 58.000 0.027 0.000 0.892 43 F CB 0.656 39.661 39.000 0.008 0.000 1.416 43 F HN 0.373 nan 8.300 nan 0.000 0.488 44 L N 1.249 122.622 121.223 0.250 0.000 2.333 44 L HA 0.934 5.273 4.340 -0.001 0.000 0.263 44 L C -0.674 176.331 176.870 0.224 0.000 1.014 44 L CA -1.283 53.634 54.840 0.127 0.000 0.820 44 L CB 2.014 44.144 42.059 0.118 0.000 1.352 44 L HN 1.013 nan 8.230 nan 0.000 0.421 45 A N 0.517 123.437 122.820 0.167 0.000 2.365 45 A HA 0.808 5.128 4.320 -0.001 0.000 0.318 45 A C -0.707 176.979 177.584 0.170 0.000 1.091 45 A CA -0.440 51.734 52.037 0.229 0.000 0.763 45 A CB 1.628 20.799 19.000 0.285 0.000 1.248 45 A HN 0.586 nan 8.150 nan 0.000 0.442 46 T N 1.574 116.252 114.554 0.207 0.000 2.771 46 T HA 0.371 4.721 4.350 -0.001 0.000 0.281 46 T C -0.315 174.522 174.700 0.227 0.000 0.982 46 T CA -0.152 62.055 62.100 0.179 0.000 0.978 46 T CB 0.250 69.220 68.868 0.170 0.000 0.930 46 T HN 0.669 nan 8.240 nan 0.000 0.447 47 C N 4.606 124.000 119.300 0.155 0.000 2.416 47 C HA 0.498 4.958 4.460 -0.001 0.000 0.355 47 C C 0.551 175.645 174.990 0.173 0.000 1.211 47 C CA -1.103 58.006 59.018 0.152 0.000 1.699 47 C CB -1.820 25.966 27.740 0.077 0.000 2.310 47 C HN 0.626 nan 8.230 nan 0.000 0.539 48 V N 4.660 124.759 119.914 0.307 0.000 2.448 48 V HA 0.416 4.535 4.120 -0.001 0.000 0.295 48 V C 0.085 176.330 176.094 0.251 0.000 1.025 48 V CA -0.557 61.886 62.300 0.239 0.000 0.859 48 V CB 1.264 33.201 31.823 0.190 0.000 0.988 48 V HN 0.894 nan 8.190 nan 0.000 0.431 49 N N 3.830 122.604 118.700 0.124 0.000 2.699 49 N HA -0.229 4.510 4.740 -0.001 0.000 0.256 49 N C 1.244 176.810 175.510 0.094 0.000 0.993 49 N CA 1.377 54.486 53.050 0.098 0.000 0.759 49 N CB -0.962 37.593 38.487 0.113 0.000 0.906 49 N HN 1.618 nan 8.380 nan 0.000 0.541 50 G N -2.731 106.108 108.800 0.064 0.000 2.168 50 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.263 50 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.263 50 G C 0.005 174.898 174.900 -0.012 0.000 0.977 50 G CA 0.488 45.605 45.100 0.027 0.000 0.659 50 G HN 0.525 nan 8.290 nan 0.000 0.533 51 V N 0.692 120.590 119.914 -0.026 0.000 2.448 51 V HA 0.433 4.552 4.120 -0.001 0.000 0.295 51 V C 0.757 176.668 176.094 -0.306 0.000 1.025 51 V CA -0.822 61.297 62.300 -0.301 0.000 0.859 51 V CB 1.714 33.119 31.823 -0.698 0.000 0.988 51 V HN 0.350 nan 8.190 nan 0.000 0.431 52 C N 5.379 124.573 119.300 -0.178 0.000 2.555 52 C HA 0.304 4.763 4.460 -0.001 0.000 0.385 52 C C -0.148 174.814 174.990 -0.047 0.000 1.296 52 C CA -0.684 58.355 59.018 0.035 0.000 1.757 52 C CB -1.263 26.625 27.740 0.248 0.000 2.445 52 C HN 0.830 nan 8.230 nan 0.000 0.571 53 W N 2.535 123.897 121.300 0.105 0.000 2.573 53 W HA 0.604 5.264 4.660 -0.001 0.000 0.326 53 W C 0.487 177.037 176.519 0.051 0.000 1.049 53 W CA -0.169 57.184 57.345 0.013 0.000 1.220 53 W CB 1.608 31.054 29.460 -0.023 0.000 1.373 53 W HN 0.585 nan 8.180 nan 0.000 0.507 54 T N 0.606 115.288 114.554 0.213 0.000 2.681 54 T HA 0.539 4.889 4.350 -0.001 0.000 0.296 54 T C -1.186 173.526 174.700 0.021 0.000 1.157 54 T CA -0.698 61.500 62.100 0.163 0.000 1.025 54 T CB 0.595 69.647 68.868 0.305 0.000 1.441 54 T HN 0.332 nan 8.240 nan 0.000 0.504 55 V N 2.256 122.099 119.914 -0.119 0.000 2.546 55 V HA 0.445 4.564 4.120 -0.001 0.000 0.284 55 V C 0.974 176.846 176.094 -0.370 0.000 1.050 55 V CA -0.445 61.684 62.300 -0.284 0.000 0.981 55 V CB 0.526 31.979 31.823 -0.617 0.000 0.990 55 V HN 0.925 nan 8.190 nan 0.000 0.474 56 Y N 4.465 124.593 120.300 -0.286 0.000 2.293 56 Y HA -0.176 4.374 4.550 0.001 0.000 0.291 56 Y C 2.469 178.231 175.900 -0.230 0.000 1.137 56 Y CA 2.191 60.159 58.100 -0.221 0.000 1.202 56 Y CB -0.209 38.187 38.460 -0.108 0.000 0.990 56 Y HN 0.916 nan 8.280 nan 0.000 0.537 57 H N -2.457 116.550 119.070 -0.104 0.000 2.560 57 H HA 0.048 4.603 4.556 -0.002 0.000 0.283 57 H C 1.809 176.916 175.328 -0.368 0.000 1.028 57 H CA 1.036 56.965 56.048 -0.198 0.000 1.221 57 H CB -0.336 29.364 29.762 -0.103 0.000 1.363 57 H HN 0.473 nan 8.280 nan 0.000 0.594 58 G N 0.129 108.434 108.800 -0.825 0.000 2.641 58 G HA2 0.198 4.157 3.960 -0.001 0.000 0.207 58 G HA3 0.198 4.157 3.960 -0.001 0.000 0.207 58 G C 1.673 175.969 174.900 -1.007 0.000 1.137 58 G CA 0.398 44.811 45.100 -1.145 0.000 0.824 58 G HN 0.524 nan 8.290 nan 0.000 0.547 59 A N -0.314 122.073 122.820 -0.721 0.000 2.220 59 A HA 0.538 4.857 4.320 -0.001 0.000 0.211 59 A C 1.904 179.363 177.584 -0.208 0.000 1.176 59 A CA 1.310 53.248 52.037 -0.165 0.000 0.834 59 A CB -0.450 18.663 19.000 0.188 0.000 0.868 59 A HN 1.581 nan 8.150 nan 0.000 0.488 60 G N 0.373 108.837 108.800 -0.559 0.000 2.596 60 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.304 60 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.304 60 G C 0.877 175.538 174.900 -0.399 0.000 1.189 60 G CA 1.482 46.148 45.100 -0.723 0.000 0.986 60 G HN 1.699 nan 8.290 nan 0.000 0.548 61 S N 0.109 115.747 115.700 -0.102 0.000 2.741 61 S HA 0.520 4.989 4.470 -0.001 0.000 0.247 61 S C 0.407 175.065 174.600 0.097 0.000 1.050 61 S CA 0.363 58.595 58.200 0.053 0.000 1.025 61 S CB 0.447 63.709 63.200 0.104 0.000 0.897 61 S HN 0.749 nan 8.310 nan 0.000 0.508 62 K N 2.393 122.872 120.400 0.132 0.000 2.168 62 K HA 0.347 4.666 4.320 -0.001 0.000 0.258 62 K C 0.673 177.485 176.600 0.353 0.000 1.010 62 K CA -0.119 56.284 56.287 0.194 0.000 0.929 62 K CB 0.477 33.087 32.500 0.184 0.000 0.998 62 K HN 0.468 nan 8.250 nan 0.000 0.479 63 T N -0.960 113.728 114.554 0.223 0.000 2.828 63 T HA 0.251 4.600 4.350 -0.001 0.000 0.290 63 T C -0.221 174.453 174.700 -0.042 0.000 1.019 63 T CA -0.880 61.320 62.100 0.166 0.000 1.031 63 T CB 0.566 69.464 68.868 0.050 0.000 1.001 63 T HN 0.272 nan 8.240 nan 0.000 0.531 64 L N 2.140 123.089 121.223 -0.456 0.000 2.280 64 L HA 0.660 4.999 4.340 -0.001 0.000 0.287 64 L C 0.382 177.001 176.870 -0.418 0.000 1.023 64 L CA -0.751 53.629 54.840 -0.765 0.000 0.819 64 L CB 0.194 41.299 42.059 -1.590 0.000 1.212 64 L HN 1.029 nan 8.230 nan 0.000 0.420 65 A N 3.862 126.512 122.820 -0.283 0.000 2.580 65 A HA 0.471 4.790 4.320 -0.001 0.000 0.244 65 A C 0.617 178.086 177.584 -0.192 0.000 1.045 65 A CA 0.866 52.789 52.037 -0.188 0.000 0.761 65 A CB -0.792 18.120 19.000 -0.147 0.000 0.962 65 A HN 1.010 nan 8.150 nan 0.000 0.512 66 G N 1.616 110.331 108.800 -0.142 0.000 3.140 66 G HA2 0.645 4.604 3.960 -0.001 0.000 0.271 66 G HA3 0.645 4.604 3.960 -0.001 0.000 0.271 66 G C -2.226 172.625 174.900 -0.081 0.000 1.370 66 G CA -0.777 44.251 45.100 -0.119 0.000 1.014 66 G HN 0.328 nan 8.290 nan 0.000 0.541 67 P HA 0.076 nan 4.420 nan 0.000 0.217 67 P C 0.639 177.915 177.300 -0.041 0.000 1.154 67 P CA 1.112 64.182 63.100 -0.050 0.000 0.841 67 P CB 0.278 31.953 31.700 -0.042 0.000 0.788 68 K N 0.278 120.654 120.400 -0.040 0.000 2.969 68 K HA 0.470 4.789 4.320 -0.001 0.000 0.222 68 K C 0.604 177.184 176.600 -0.033 0.000 1.172 68 K CA -0.141 56.127 56.287 -0.031 0.000 1.192 68 K CB -0.121 32.365 32.500 -0.024 0.000 1.111 68 K HN 0.094 nan 8.250 nan 0.000 0.457 69 G N 1.853 110.629 108.800 -0.041 0.000 2.828 69 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.463 69 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.463 69 G C -2.855 172.015 174.900 -0.050 0.000 1.394 69 G CA -1.289 43.786 45.100 -0.040 0.000 0.862 69 G HN 0.071 nan 8.290 nan 0.000 0.540 70 P HA 0.439 nan 4.420 nan 0.000 0.271 70 P C 0.076 177.345 177.300 -0.053 0.000 1.216 70 P CA -0.113 62.950 63.100 -0.061 0.000 0.776 70 P CB 0.515 32.194 31.700 -0.035 0.000 0.881 71 I N 1.908 122.422 120.570 -0.093 0.000 2.336 71 I HA 0.191 4.361 4.170 -0.001 0.000 0.292 71 I C 0.616 176.778 176.117 0.076 0.000 0.991 71 I CA -0.329 60.943 61.300 -0.047 0.000 1.227 71 I CB 1.186 39.110 38.000 -0.126 0.000 1.366 71 I HN 0.157 nan 8.210 nan 0.000 0.466 72 T N 5.889 120.524 114.554 0.134 0.000 2.869 72 T HA 0.133 4.482 4.350 -0.001 0.000 0.295 72 T C 0.109 174.982 174.700 0.289 0.000 0.987 72 T CA -0.430 61.783 62.100 0.188 0.000 1.109 72 T CB 0.514 69.441 68.868 0.098 0.000 0.932 72 T HN 0.499 nan 8.240 nan 0.000 0.518 73 Q N 2.183 122.143 119.800 0.267 0.000 2.333 73 Q HA 0.052 4.392 4.340 -0.001 0.000 0.299 73 Q C 1.209 177.221 176.000 0.019 0.000 1.067 73 Q CA 0.274 56.094 55.803 0.029 0.000 0.943 73 Q CB 0.380 29.029 28.738 -0.148 0.000 1.233 73 Q HN 0.729 nan 8.270 nan 0.000 0.401 74 M N 0.295 119.882 119.600 -0.021 0.000 2.333 74 M HA 0.282 4.762 4.480 -0.001 0.000 0.257 74 M C -0.714 175.608 176.300 0.037 0.000 1.078 74 M CA 0.259 55.560 55.300 0.001 0.000 1.005 74 M CB 0.714 33.312 32.600 -0.004 0.000 1.444 74 M HN 0.461 nan 8.290 nan 0.000 0.496 75 Y N 0.566 120.763 120.300 -0.171 0.000 2.362 75 Y HA 0.551 5.100 4.550 -0.002 0.000 0.326 75 Y C -1.675 174.160 175.900 -0.108 0.000 1.083 75 Y CA -0.574 57.462 58.100 -0.108 0.000 1.073 75 Y CB 1.960 40.362 38.460 -0.095 0.000 1.211 75 Y HN 0.080 nan 8.280 nan 0.000 0.433 76 T N 5.518 119.816 114.554 -0.427 0.000 3.066 76 T HA 0.272 4.621 4.350 -0.001 0.000 0.318 76 T C -1.226 173.252 174.700 -0.370 0.000 0.979 76 T CA -0.783 61.178 62.100 -0.232 0.000 1.025 76 T CB 0.479 69.269 68.868 -0.130 0.000 1.002 76 T HN 0.655 nan 8.240 nan 0.000 0.453 77 N N 2.863 121.407 118.700 -0.261 0.000 2.690 77 N HA 0.305 5.044 4.740 -0.001 0.000 0.255 77 N C 1.161 176.520 175.510 -0.252 0.000 1.195 77 N CA -0.337 52.560 53.050 -0.254 0.000 0.790 77 N CB 0.766 39.186 38.487 -0.113 0.000 1.216 77 N HN 0.214 nan 8.380 nan 0.000 0.528 78 V N 1.633 121.257 119.914 -0.484 0.000 2.317 78 V HA -0.301 3.818 4.120 -0.001 0.000 0.251 78 V C 1.541 177.448 176.094 -0.312 0.000 1.065 78 V CA 1.806 63.695 62.300 -0.685 0.000 1.049 78 V CB -0.283 31.114 31.823 -0.711 0.000 0.651 78 V HN 0.682 nan 8.190 nan 0.000 0.450 79 D N 0.006 120.290 120.400 -0.192 0.000 2.097 79 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 79 D C 2.353 178.613 176.300 -0.067 0.000 0.984 79 D CA 1.559 55.495 54.000 -0.107 0.000 0.826 79 D CB -0.383 40.367 40.800 -0.084 0.000 0.973 79 D HN 0.748 nan 8.370 nan 0.000 0.460 80 Q N 0.638 120.408 119.800 -0.051 0.000 2.488 80 Q HA -0.115 4.224 4.340 -0.001 0.000 0.211 80 Q C -0.056 175.950 176.000 0.009 0.000 0.967 80 Q CA 0.909 56.705 55.803 -0.012 0.000 0.926 80 Q CB -0.010 28.742 28.738 0.023 0.000 0.992 80 Q HN -0.071 nan 8.270 nan 0.000 0.506 81 D N -0.495 119.909 120.400 0.005 0.000 2.945 81 D HA -0.171 4.468 4.640 -0.001 0.000 0.225 81 D C -1.404 174.950 176.300 0.090 0.000 1.158 81 D CA 0.555 54.602 54.000 0.078 0.000 0.805 81 D CB -0.985 39.876 40.800 0.101 0.000 1.098 81 D HN 0.376 nan 8.370 nan 0.000 0.426 82 L N 0.312 121.607 121.223 0.119 0.000 2.322 82 L HA 0.698 5.038 4.340 -0.001 0.000 0.281 82 L C -0.315 176.720 176.870 0.274 0.000 1.014 82 L CA -0.815 54.145 54.840 0.200 0.000 0.815 82 L CB 1.857 44.066 42.059 0.249 0.000 1.247 82 L HN 0.026 nan 8.230 nan 0.000 0.421 83 V N 1.122 121.144 119.914 0.180 0.000 3.102 83 V HA 1.079 5.199 4.120 -0.001 0.000 0.312 83 V C -0.400 175.607 176.094 -0.145 0.000 1.135 83 V CA -0.201 62.121 62.300 0.036 0.000 1.022 83 V CB 1.703 33.376 31.823 -0.250 0.000 1.056 83 V HN 0.954 nan 8.190 nan 0.000 0.436 84 G N 1.537 110.072 108.800 -0.441 0.000 2.741 84 G HA2 0.595 4.554 3.960 -0.001 0.000 0.293 84 G HA3 0.595 4.554 3.960 -0.001 0.000 0.293 84 G C -1.465 173.061 174.900 -0.623 0.000 1.457 84 G CA -0.469 44.164 45.100 -0.778 0.000 1.098 84 G HN 0.713 nan 8.290 nan 0.000 0.536 85 W N 1.776 122.905 121.300 -0.285 0.000 2.606 85 W HA 0.386 5.046 4.660 0.001 0.000 0.332 85 W C -2.288 174.091 176.519 -0.234 0.000 1.052 85 W CA -2.582 54.651 57.345 -0.188 0.000 1.223 85 W CB 1.888 31.284 29.460 -0.107 0.000 1.383 85 W HN 0.324 nan 8.180 nan 0.000 0.524 86 P HA -0.050 nan 4.420 nan 0.000 0.257 86 P C -0.032 177.282 177.300 0.023 0.000 1.162 86 P CA 0.678 63.781 63.100 0.005 0.000 0.762 86 P CB 0.065 31.776 31.700 0.017 0.000 0.753 87 A N 6.595 129.411 122.820 -0.007 0.000 2.477 87 A HA 0.386 4.705 4.320 -0.001 0.000 0.246 87 A C -1.684 175.890 177.584 -0.017 0.000 1.078 87 A CA -1.104 50.932 52.037 -0.002 0.000 0.770 87 A CB -0.951 18.049 19.000 -0.000 0.000 1.011 87 A HN 0.429 nan 8.150 nan 0.000 0.494 88 P HA 0.189 nan 4.420 nan 0.000 0.269 88 P C -2.658 174.623 177.300 -0.030 0.000 1.209 88 P CA -0.981 62.092 63.100 -0.046 0.000 0.776 88 P CB -0.279 31.378 31.700 -0.071 0.000 0.876 89 P HA 0.067 nan 4.420 nan 0.000 0.267 89 P C 0.851 178.138 177.300 -0.021 0.000 1.205 89 P CA 0.822 63.910 63.100 -0.019 0.000 0.765 89 P CB 0.273 31.962 31.700 -0.018 0.000 0.828 90 G N 1.637 110.428 108.800 -0.016 0.000 2.352 90 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.204 90 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.204 90 G C 0.306 175.197 174.900 -0.014 0.000 1.004 90 G CA 0.027 45.117 45.100 -0.015 0.000 0.648 90 G HN 0.851 nan 8.290 nan 0.000 0.491 91 A N 0.978 123.789 122.820 -0.014 0.000 2.462 91 A HA 0.645 4.965 4.320 -0.001 0.000 0.243 91 A C 0.657 178.239 177.584 -0.004 0.000 1.076 91 A CA 0.206 52.237 52.037 -0.009 0.000 0.773 91 A CB 0.126 19.125 19.000 -0.003 0.000 1.010 91 A HN 0.490 nan 8.150 nan 0.000 0.493 92 R N 2.123 122.620 120.500 -0.006 0.000 2.210 92 R HA 0.286 4.626 4.340 -0.001 0.000 0.338 92 R C -0.181 176.121 176.300 0.004 0.000 1.062 92 R CA -0.009 56.088 56.100 -0.005 0.000 0.902 92 R CB 0.993 31.284 30.300 -0.015 0.000 1.050 92 R HN 0.611 nan 8.270 nan 0.000 0.461 93 S N 4.155 119.859 115.700 0.006 0.000 2.513 93 S HA 0.347 4.816 4.470 -0.001 0.000 0.276 93 S C 0.382 174.979 174.600 -0.005 0.000 1.254 93 S CA -0.569 57.641 58.200 0.016 0.000 1.053 93 S CB 0.477 63.690 63.200 0.021 0.000 0.958 93 S HN 0.414 nan 8.310 nan 0.000 0.491 94 M N 2.496 122.095 119.600 -0.002 0.000 2.363 94 M HA 0.376 4.855 4.480 -0.001 0.000 0.280 94 M C 0.344 176.587 176.300 -0.094 0.000 1.182 94 M CA -0.603 54.666 55.300 -0.051 0.000 0.974 94 M CB 1.194 33.782 32.600 -0.021 0.000 1.452 94 M HN 0.591 nan 8.290 nan 0.000 0.507 95 T N 0.693 115.113 114.554 -0.222 0.000 2.861 95 T HA 0.515 4.864 4.350 -0.001 0.000 0.287 95 T C -2.709 171.877 174.700 -0.191 0.000 1.003 95 T CA -1.883 60.064 62.100 -0.255 0.000 0.977 95 T CB 1.608 70.247 68.868 -0.382 0.000 0.996 95 T HN 0.223 nan 8.240 nan 0.000 0.448 96 P HA 0.108 nan 4.420 nan 0.000 0.262 96 P C 0.178 177.523 177.300 0.075 0.000 1.182 96 P CA -0.387 62.707 63.100 -0.010 0.000 0.761 96 P CB 0.010 31.700 31.700 -0.018 0.000 0.795 97 C N 3.588 122.950 119.300 0.103 0.000 2.676 97 C HA 0.232 4.691 4.460 -0.001 0.000 0.416 97 C C 1.317 176.359 174.990 0.087 0.000 1.299 97 C CA 0.752 59.850 59.018 0.134 0.000 2.048 97 C CB -0.863 26.931 27.740 0.089 0.000 2.713 97 C HN 0.733 nan 8.230 nan 0.000 0.624 98 T N 1.873 116.474 114.554 0.079 0.000 3.087 98 T HA 0.041 4.390 4.350 -0.001 0.000 0.283 98 T C 1.139 175.854 174.700 0.025 0.000 0.956 98 T CA 0.545 62.672 62.100 0.046 0.000 0.894 98 T CB -0.647 68.248 68.868 0.045 0.000 1.160 98 T HN 0.981 nan 8.240 nan 0.000 0.532 99 C N 1.750 121.058 119.300 0.013 0.000 2.562 99 C HA 0.568 5.027 4.460 -0.001 0.000 0.266 99 C C 2.287 177.281 174.990 0.006 0.000 1.382 99 C CA -0.102 58.915 59.018 -0.002 0.000 1.742 99 C CB -1.573 26.153 27.740 -0.023 0.000 1.812 99 C HN 0.745 nan 8.230 nan 0.000 0.559 100 G N 1.444 110.253 108.800 0.015 0.000 2.179 100 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.257 100 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.257 100 G C 0.210 175.119 174.900 0.014 0.000 1.010 100 G CA 0.730 45.841 45.100 0.018 0.000 0.736 100 G HN 1.173 nan 8.290 nan 0.000 0.513 101 S N -1.141 114.564 115.700 0.010 0.000 2.593 101 S HA 0.593 5.062 4.470 -0.001 0.000 0.269 101 S C 1.422 176.020 174.600 -0.004 0.000 1.334 101 S CA 0.830 59.032 58.200 0.003 0.000 1.015 101 S CB 1.431 64.634 63.200 0.006 0.000 0.912 101 S HN 0.535 nan 8.310 nan 0.000 0.541 102 S N 0.901 116.593 115.700 -0.013 0.000 2.540 102 S HA 0.202 4.671 4.470 -0.001 0.000 0.222 102 S C -0.713 173.845 174.600 -0.070 0.000 1.008 102 S CA -0.398 57.785 58.200 -0.027 0.000 0.939 102 S CB 0.024 63.217 63.200 -0.012 0.000 0.865 102 S HN 0.754 nan 8.310 nan 0.000 0.499 103 D N 2.773 123.131 120.400 -0.071 0.000 2.374 103 D HA 0.271 4.910 4.640 -0.001 0.000 0.240 103 D C -0.305 175.851 176.300 -0.241 0.000 1.229 103 D CA 0.258 54.170 54.000 -0.146 0.000 0.895 103 D CB 0.600 41.373 40.800 -0.044 0.000 1.046 103 D HN 0.312 nan 8.370 nan 0.000 0.498 104 L N 1.503 122.484 121.223 -0.403 0.000 2.313 104 L HA 0.519 4.858 4.340 -0.001 0.000 0.268 104 L C -0.736 175.623 176.870 -0.852 0.000 1.010 104 L CA -1.200 53.383 54.840 -0.428 0.000 0.814 104 L CB 1.140 43.015 42.059 -0.307 0.000 1.304 104 L HN 0.186 nan 8.230 nan 0.000 0.441 105 Y N 1.314 121.560 120.300 -0.089 0.000 2.326 105 Y HA 0.444 4.994 4.550 -0.002 0.000 0.329 105 Y C -0.476 175.372 175.900 -0.087 0.000 0.973 105 Y CA -0.643 57.414 58.100 -0.071 0.000 1.162 105 Y CB 1.917 40.352 38.460 -0.042 0.000 1.147 105 Y HN 0.267 nan 8.280 nan 0.000 0.456 106 L N 4.705 125.918 121.223 -0.016 0.000 2.292 106 L HA 0.626 4.965 4.340 -0.001 0.000 0.284 106 L C -0.871 176.002 176.870 0.005 0.000 1.065 106 L CA -0.532 54.274 54.840 -0.056 0.000 0.806 106 L CB 0.940 42.899 42.059 -0.165 0.000 1.175 106 L HN 0.413 nan 8.230 nan 0.000 0.431 107 V N 4.350 124.266 119.914 0.004 0.000 2.370 107 V HA 0.471 4.590 4.120 -0.001 0.000 0.279 107 V C 0.488 176.569 176.094 -0.022 0.000 1.029 107 V CA -0.376 61.927 62.300 0.004 0.000 0.870 107 V CB 1.092 32.923 31.823 0.014 0.000 0.984 107 V HN 0.935 nan 8.190 nan 0.000 0.451 108 T N 1.737 116.257 114.554 -0.056 0.000 2.927 108 T HA 0.350 4.699 4.350 -0.001 0.000 0.281 108 T C 1.154 175.769 174.700 -0.141 0.000 0.998 108 T CA -0.594 61.434 62.100 -0.120 0.000 1.019 108 T CB 1.390 70.124 68.868 -0.224 0.000 1.061 108 T HN 0.580 nan 8.240 nan 0.000 0.518 109 R N -0.039 120.327 120.500 -0.225 0.000 2.153 109 R HA -0.216 4.123 4.340 -0.001 0.000 0.252 109 R C 1.363 177.488 176.300 -0.292 0.000 1.158 109 R CA 1.847 57.781 56.100 -0.277 0.000 0.975 109 R CB -0.531 29.525 30.300 -0.407 0.000 0.871 109 R HN 0.758 nan 8.270 nan 0.000 0.450 110 H N -0.435 118.595 119.070 -0.067 0.000 2.543 110 H HA 0.188 4.743 4.556 -0.002 0.000 0.269 110 H C 0.979 176.292 175.328 -0.024 0.000 1.005 110 H CA 0.661 56.678 56.048 -0.053 0.000 1.146 110 H CB 0.177 29.880 29.762 -0.098 0.000 1.353 110 H HN 0.402 nan 8.280 nan 0.000 0.595 111 A N 1.085 123.926 122.820 0.036 0.000 2.799 111 A HA -0.228 4.091 4.320 -0.001 0.000 0.287 111 A C -0.124 177.497 177.584 0.062 0.000 1.484 111 A CA 0.838 52.897 52.037 0.038 0.000 0.813 111 A CB -1.749 17.285 19.000 0.058 0.000 1.009 111 A HN 0.378 nan 8.150 nan 0.000 0.545 112 D N -0.745 119.694 120.400 0.066 0.000 2.382 112 D HA 0.419 5.058 4.640 -0.001 0.000 0.240 112 D C 0.253 176.596 176.300 0.072 0.000 1.146 112 D CA 0.308 54.362 54.000 0.090 0.000 0.897 112 D CB 1.088 41.976 40.800 0.148 0.000 1.197 112 D HN 0.308 nan 8.370 nan 0.000 0.432 113 V N 2.975 122.946 119.914 0.094 0.000 2.349 113 V HA 0.333 4.452 4.120 -0.001 0.000 0.284 113 V C 0.243 176.436 176.094 0.166 0.000 1.014 113 V CA -0.754 61.610 62.300 0.106 0.000 0.826 113 V CB 0.753 32.612 31.823 0.061 0.000 1.009 113 V HN 0.377 nan 8.190 nan 0.000 0.431 114 I N 2.964 123.631 120.570 0.163 0.000 2.509 114 I HA 0.719 4.889 4.170 -0.001 0.000 0.293 114 I C -2.702 173.454 176.117 0.065 0.000 1.020 114 I CA -2.705 58.675 61.300 0.132 0.000 1.088 114 I CB 2.911 40.978 38.000 0.111 0.000 1.267 114 I HN 0.301 nan 8.210 nan 0.000 0.430 115 P HA 0.186 nan 4.420 nan 0.000 0.271 115 P C -0.700 176.455 177.300 -0.241 0.000 1.220 115 P CA -0.054 62.914 63.100 -0.221 0.000 0.768 115 P CB 1.809 33.465 31.700 -0.073 0.000 0.848 116 V N 4.220 123.909 119.914 -0.374 0.000 2.789 116 V HA 0.400 4.519 4.120 -0.001 0.000 0.311 116 V C 0.264 176.222 176.094 -0.226 0.000 1.073 116 V CA -0.876 61.276 62.300 -0.245 0.000 0.921 116 V CB 2.400 34.078 31.823 -0.242 0.000 1.009 116 V HN 0.439 nan 8.190 nan 0.000 0.426 117 R N 3.164 123.585 120.500 -0.132 0.000 2.196 117 R HA 0.429 4.769 4.340 -0.001 0.000 0.340 117 R C -0.184 176.085 176.300 -0.052 0.000 1.043 117 R CA -0.527 55.518 56.100 -0.092 0.000 0.883 117 R CB 0.297 30.566 30.300 -0.053 0.000 1.078 117 R HN 0.697 nan 8.270 nan 0.000 0.462 118 R N 3.158 123.631 120.500 -0.045 0.000 2.484 118 R HA 0.059 4.398 4.340 -0.001 0.000 0.293 118 R C 0.205 176.536 176.300 0.052 0.000 1.023 118 R CA 0.764 56.880 56.100 0.028 0.000 1.037 118 R CB 0.433 30.761 30.300 0.047 0.000 0.951 118 R HN 0.753 nan 8.270 nan 0.000 0.418 119 R N 2.287 122.843 120.500 0.092 0.000 2.287 119 R HA 0.255 4.594 4.340 -0.001 0.000 0.197 119 R C 0.330 176.665 176.300 0.059 0.000 0.900 119 R CA 0.552 56.691 56.100 0.064 0.000 1.052 119 R CB 1.232 31.567 30.300 0.058 0.000 1.117 119 R HN 0.804 nan 8.270 nan 0.000 0.568 120 G N -0.627 108.219 108.800 0.077 0.000 2.706 120 G HA2 0.078 4.037 3.960 -0.001 0.000 0.307 120 G HA3 0.078 4.037 3.960 -0.001 0.000 0.307 120 G C -0.622 174.281 174.900 0.004 0.000 1.307 120 G CA -0.439 44.676 45.100 0.026 0.000 0.790 120 G HN -0.177 nan 8.290 nan 0.000 0.503 121 D N 0.035 120.393 120.400 -0.069 0.000 2.149 121 D HA -0.099 4.540 4.640 -0.001 0.000 0.198 121 D C 2.131 178.176 176.300 -0.425 0.000 0.990 121 D CA 2.190 56.107 54.000 -0.138 0.000 0.839 121 D CB 0.086 40.800 40.800 -0.143 0.000 0.948 121 D HN 0.438 nan 8.370 nan 0.000 0.460 122 S N -1.448 113.950 115.700 -0.504 0.000 3.021 122 S HA 0.277 4.747 4.470 -0.001 0.000 0.252 122 S C 0.233 174.528 174.600 -0.508 0.000 0.996 122 S CA -0.760 56.860 58.200 -0.966 0.000 1.084 122 S CB 1.181 64.075 63.200 -0.510 0.000 1.021 122 S HN -0.009 nan 8.310 nan 0.000 0.566 123 R N -0.051 120.399 120.500 -0.084 0.000 2.698 123 R HA 0.674 5.013 4.340 -0.001 0.000 0.275 123 R C -1.314 175.197 176.300 0.350 0.000 1.001 123 R CA -0.295 55.930 56.100 0.207 0.000 0.896 123 R CB 1.896 32.242 30.300 0.076 0.000 1.218 123 R HN 0.395 nan 8.270 nan 0.000 0.462 124 G N 0.799 109.761 108.800 0.269 0.000 2.753 124 G HA2 0.347 4.306 3.960 -0.001 0.000 0.297 124 G HA3 0.347 4.306 3.960 -0.001 0.000 0.297 124 G C -1.406 173.531 174.900 0.061 0.000 1.430 124 G CA -0.478 44.699 45.100 0.130 0.000 1.040 124 G HN 0.514 nan 8.290 nan 0.000 0.530 125 S N 1.258 116.965 115.700 0.011 0.000 2.472 125 S HA 0.636 5.105 4.470 -0.001 0.000 0.303 125 S C -0.272 174.307 174.600 -0.034 0.000 1.099 125 S CA -0.751 57.450 58.200 0.001 0.000 1.077 125 S CB 1.563 64.766 63.200 0.004 0.000 1.031 125 S HN 0.487 nan 8.310 nan 0.000 0.487 126 L N 3.778 124.982 121.223 -0.031 0.000 2.562 126 L HA 0.149 4.488 4.340 -0.001 0.000 0.271 126 L C 1.394 178.240 176.870 -0.040 0.000 1.167 126 L CA 0.333 55.146 54.840 -0.045 0.000 0.917 126 L CB -0.261 41.780 42.059 -0.030 0.000 1.187 126 L HN 0.829 nan 8.230 nan 0.000 0.482 127 L N 1.451 122.643 121.223 -0.052 0.000 2.083 127 L HA -0.092 4.247 4.340 -0.001 0.000 0.209 127 L C 0.678 177.531 176.870 -0.029 0.000 1.083 127 L CA 0.870 55.686 54.840 -0.040 0.000 0.752 127 L CB -0.292 41.738 42.059 -0.048 0.000 0.899 127 L HN 0.720 nan 8.230 nan 0.000 0.433 128 S N -0.842 114.839 115.700 -0.030 0.000 2.640 128 S HA 0.476 4.946 4.470 -0.001 0.000 0.320 128 S C -2.433 172.141 174.600 -0.043 0.000 1.097 128 S CA -1.525 56.655 58.200 -0.034 0.000 1.092 128 S CB 1.175 64.354 63.200 -0.034 0.000 0.988 128 S HN -0.141 nan 8.310 nan 0.000 0.470 129 P HA 0.253 nan 4.420 nan 0.000 0.266 129 P C -0.189 177.072 177.300 -0.065 0.000 1.193 129 P CA -0.101 62.978 63.100 -0.035 0.000 0.770 129 P CB 0.438 32.124 31.700 -0.022 0.000 0.836 130 R N 2.718 123.184 120.500 -0.058 0.000 2.888 130 R HA 0.573 4.912 4.340 -0.001 0.000 0.266 130 R C -2.511 173.768 176.300 -0.035 0.000 1.020 130 R CA -2.214 53.816 56.100 -0.117 0.000 0.963 130 R CB 0.839 31.034 30.300 -0.175 0.000 1.197 130 R HN 0.249 nan 8.270 nan 0.000 0.481 131 P HA -0.057 nan 4.420 nan 0.000 0.268 131 P C 0.357 177.726 177.300 0.115 0.000 1.205 131 P CA 0.067 63.190 63.100 0.038 0.000 0.771 131 P CB 0.775 32.497 31.700 0.036 0.000 0.858 132 V N 3.141 123.121 119.914 0.110 0.000 2.515 132 V HA -0.212 3.907 4.120 -0.001 0.000 0.250 132 V C 1.979 178.177 176.094 0.174 0.000 1.058 132 V CA 2.670 65.055 62.300 0.142 0.000 1.064 132 V CB -1.099 30.792 31.823 0.113 0.000 0.675 132 V HN 0.711 nan 8.190 nan 0.000 0.461 133 S N -1.007 114.789 115.700 0.161 0.000 2.465 133 S HA -0.279 4.190 4.470 -0.001 0.000 0.241 133 S C 1.876 176.613 174.600 0.228 0.000 1.000 133 S CA 1.732 60.033 58.200 0.167 0.000 0.964 133 S CB -0.798 62.485 63.200 0.138 0.000 0.763 133 S HN 0.787 nan 8.310 nan 0.000 0.512 134 Y N 0.752 121.118 120.300 0.109 0.000 2.516 134 Y HA 0.358 4.907 4.550 -0.001 0.000 0.291 134 Y C 1.506 177.495 175.900 0.149 0.000 1.131 134 Y CA 0.371 58.555 58.100 0.139 0.000 1.281 134 Y CB 0.037 38.549 38.460 0.087 0.000 1.013 134 Y HN 0.252 nan 8.280 nan 0.000 0.554 135 L N 0.106 121.432 121.223 0.171 0.000 2.664 135 L HA 0.174 4.513 4.340 -0.001 0.000 0.233 135 L C 0.408 177.379 176.870 0.169 0.000 1.113 135 L CA 0.277 55.179 54.840 0.104 0.000 0.896 135 L CB -0.320 41.837 42.059 0.164 0.000 1.163 135 L HN -0.205 nan 8.230 nan 0.000 0.497 136 K N 0.362 120.854 120.400 0.152 0.000 2.401 136 K HA 0.383 4.703 4.320 -0.001 0.000 0.278 136 K C 1.083 177.743 176.600 0.099 0.000 1.018 136 K CA 0.776 57.152 56.287 0.150 0.000 0.981 136 K CB 0.317 32.899 32.500 0.136 0.000 0.933 136 K HN 0.246 nan 8.250 nan 0.000 0.477 137 G N 1.726 110.600 108.800 0.124 0.000 2.157 137 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.239 137 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.239 137 G C 0.692 175.648 174.900 0.093 0.000 0.982 137 G CA 0.438 45.594 45.100 0.094 0.000 0.650 137 G HN 0.508 nan 8.290 nan 0.000 0.527 138 S N -0.161 115.643 115.700 0.173 0.000 2.539 138 S HA 0.415 4.885 4.470 -0.001 0.000 0.221 138 S C 1.176 176.013 174.600 0.395 0.000 0.987 138 S CA 0.526 58.861 58.200 0.225 0.000 0.929 138 S CB 0.375 63.702 63.200 0.211 0.000 0.832 138 S HN 0.528 nan 8.310 nan 0.000 0.492 139 S N 1.000 116.854 115.700 0.258 0.000 2.546 139 S HA 0.368 4.838 4.470 -0.001 0.000 0.290 139 S C 1.346 176.031 174.600 0.142 0.000 1.290 139 S CA 1.003 59.226 58.200 0.040 0.000 1.069 139 S CB 0.490 63.689 63.200 -0.000 0.000 0.846 139 S HN 0.756 nan 8.310 nan 0.000 0.495 140 G N 2.619 111.489 108.800 0.117 0.000 2.195 140 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.246 140 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.246 140 G C 0.382 175.402 174.900 0.200 0.000 0.984 140 G CA -0.116 45.091 45.100 0.177 0.000 0.633 140 G HN 1.110 nan 8.290 nan 0.000 0.525 141 G N 0.720 109.663 108.800 0.238 0.000 2.539 141 G HA2 0.617 4.576 3.960 -0.001 0.000 0.258 141 G HA3 0.617 4.576 3.960 -0.001 0.000 0.258 141 G C -2.102 172.897 174.900 0.165 0.000 1.202 141 G CA -0.501 44.709 45.100 0.184 0.000 0.851 141 G HN 0.279 nan 8.290 nan 0.000 0.556 142 P HA 0.307 nan 4.420 nan 0.000 0.284 142 P C -0.855 176.460 177.300 0.026 0.000 1.253 142 P CA -0.522 62.620 63.100 0.069 0.000 0.800 142 P CB 1.745 33.479 31.700 0.056 0.000 0.961 143 L N 3.646 124.854 121.223 -0.025 0.000 2.257 143 L HA 0.308 4.648 4.340 -0.001 0.000 0.290 143 L C 0.216 177.052 176.870 -0.057 0.000 1.044 143 L CA -0.526 54.245 54.840 -0.115 0.000 0.810 143 L CB 0.633 42.480 42.059 -0.352 0.000 1.193 143 L HN 0.199 nan 8.230 nan 0.000 0.425 144 L N 3.508 124.739 121.223 0.013 0.000 2.309 144 L HA 0.481 4.820 4.340 -0.001 0.000 0.282 144 L C 0.297 177.237 176.870 0.116 0.000 1.036 144 L CA -0.357 54.533 54.840 0.084 0.000 0.806 144 L CB 1.321 43.457 42.059 0.128 0.000 1.220 144 L HN 0.803 nan 8.230 nan 0.000 0.429 145 C N 2.788 122.146 119.300 0.096 0.000 2.470 145 C HA 0.510 4.969 4.460 -0.001 0.000 0.350 145 C C -1.160 173.913 174.990 0.139 0.000 1.341 145 C CA -1.188 57.892 59.018 0.104 0.000 2.440 145 C CB 0.616 28.381 27.740 0.042 0.000 2.295 145 C HN 0.795 nan 8.230 nan 0.000 0.645 146 P HA -0.003 nan 4.420 nan 0.000 0.226 146 P C 1.054 178.339 177.300 -0.026 0.000 1.153 146 P CA 1.459 64.606 63.100 0.077 0.000 0.777 146 P CB -0.180 31.581 31.700 0.103 0.000 0.794 147 S N -2.147 113.513 115.700 -0.067 0.000 2.597 147 S HA 0.466 4.935 4.470 -0.001 0.000 0.224 147 S C 1.432 175.969 174.600 -0.105 0.000 0.955 147 S CA 0.144 58.261 58.200 -0.139 0.000 0.933 147 S CB -0.568 62.475 63.200 -0.261 0.000 0.788 147 S HN 0.277 nan 8.310 nan 0.000 0.488 148 G N 1.165 109.976 108.800 0.017 0.000 2.134 148 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.209 148 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.209 148 G C -0.190 174.885 174.900 0.292 0.000 0.993 148 G CA -0.420 44.753 45.100 0.121 0.000 0.669 148 G HN 0.669 nan 8.290 nan 0.000 0.519 149 H N -0.917 118.162 119.070 0.015 0.000 2.525 149 H HA 0.515 5.070 4.556 -0.001 0.000 0.340 149 H C 0.116 175.450 175.328 0.010 0.000 1.168 149 H CA -1.012 55.043 56.048 0.012 0.000 1.247 149 H CB 2.115 31.884 29.762 0.011 0.000 1.568 149 H HN 0.051 nan 8.280 nan 0.000 0.536 150 V N 2.716 122.690 119.914 0.100 0.000 2.508 150 V HA -0.085 4.034 4.120 -0.001 0.000 0.281 150 V C 1.171 177.290 176.094 0.042 0.000 1.041 150 V CA 0.251 62.578 62.300 0.044 0.000 1.016 150 V CB 1.152 32.978 31.823 0.006 0.000 0.984 150 V HN 0.668 nan 8.190 nan 0.000 0.478 151 V N 3.359 123.286 119.914 0.021 0.000 3.660 151 V HA 0.718 4.837 4.120 -0.001 0.000 0.276 151 V C 0.638 176.791 176.094 0.099 0.000 1.317 151 V CA 1.119 63.443 62.300 0.039 0.000 1.097 151 V CB -0.037 31.794 31.823 0.013 0.000 0.863 151 V HN 1.168 nan 8.190 nan 0.000 0.438 152 G N 0.566 109.405 108.800 0.064 0.000 2.339 152 G HA2 0.387 4.346 3.960 -0.001 0.000 0.302 152 G HA3 0.387 4.346 3.960 -0.001 0.000 0.302 152 G C -1.414 173.560 174.900 0.122 0.000 1.425 152 G CA -0.349 44.862 45.100 0.185 0.000 0.899 152 G HN 1.042 nan 8.290 nan 0.000 0.619 153 I N -2.070 118.610 120.570 0.184 0.000 2.646 153 I HA 0.845 5.014 4.170 -0.001 0.000 0.299 153 I C -0.464 175.822 176.117 0.283 0.000 1.036 153 I CA -1.382 60.026 61.300 0.180 0.000 1.074 153 I CB 2.111 40.192 38.000 0.134 0.000 1.258 153 I HN 0.446 nan 8.210 nan 0.000 0.430 154 F N 5.092 125.111 119.950 0.115 0.000 2.504 154 F HA 0.405 4.931 4.527 -0.002 0.000 0.369 154 F C 0.902 176.793 175.800 0.152 0.000 1.082 154 F CA -0.215 57.864 58.000 0.133 0.000 1.216 154 F CB 0.901 39.954 39.000 0.089 0.000 1.108 154 F HN 0.725 nan 8.300 nan 0.000 0.554 155 R N 3.962 124.326 120.500 -0.227 0.000 2.049 155 R HA 0.660 4.999 4.340 -0.001 0.000 0.202 155 R C -0.742 175.208 176.300 -0.584 0.000 1.306 155 R CA 0.594 56.523 56.100 -0.286 0.000 1.107 155 R CB 0.116 30.404 30.300 -0.020 0.000 0.996 155 R HN 0.682 nan 8.270 nan 0.000 0.469 156 A N 0.329 122.923 122.820 -0.377 0.000 2.515 156 A HA 0.736 5.055 4.320 -0.001 0.000 0.298 156 A C -1.296 176.429 177.584 0.234 0.000 1.059 156 A CA -0.550 51.360 52.037 -0.212 0.000 0.698 156 A CB 1.614 20.558 19.000 -0.094 0.000 1.289 156 A HN 0.470 nan 8.150 nan 0.000 0.404 157 A N 0.503 123.545 122.820 0.369 0.000 2.425 157 A HA 0.530 4.849 4.320 -0.001 0.000 0.249 157 A C 0.261 177.957 177.584 0.187 0.000 1.084 157 A CA 0.270 52.528 52.037 0.368 0.000 0.781 157 A CB 0.238 19.415 19.000 0.295 0.000 1.019 157 A HN 2.160 nan 8.150 nan 0.000 0.490 158 V N 3.229 123.235 119.914 0.154 0.000 2.370 158 V HA 0.633 4.753 4.120 -0.001 0.000 0.283 158 V C -0.366 175.773 176.094 0.075 0.000 1.023 158 V CA -0.301 62.055 62.300 0.094 0.000 0.857 158 V CB 0.325 32.195 31.823 0.079 0.000 0.985 158 V HN 1.456 nan 8.190 nan 0.000 0.443 159 C N 3.212 122.548 119.300 0.060 0.000 2.551 159 C HA 0.835 5.294 4.460 -0.001 0.000 0.332 159 C C -0.156 174.857 174.990 0.038 0.000 1.139 159 C CA -0.331 58.719 59.018 0.053 0.000 1.328 159 C CB 0.401 28.180 27.740 0.066 0.000 1.903 159 C HN 0.881 nan 8.230 nan 0.000 0.459 160 T N 3.025 117.598 114.554 0.030 0.000 2.770 160 T HA 0.629 4.978 4.350 -0.001 0.000 0.283 160 T C 0.306 175.020 174.700 0.022 0.000 0.988 160 T CA -0.529 61.585 62.100 0.023 0.000 0.957 160 T CB 0.720 69.598 68.868 0.018 0.000 0.930 160 T HN 0.907 nan 8.240 nan 0.000 0.443 161 R N 1.743 122.256 120.500 0.021 0.000 3.656 161 R HA -0.212 4.127 4.340 -0.001 0.000 0.297 161 R C 1.165 177.479 176.300 0.022 0.000 1.166 161 R CA 0.592 56.703 56.100 0.019 0.000 0.799 161 R CB -2.192 28.116 30.300 0.014 0.000 1.285 161 R HN 1.310 nan 8.270 nan 0.000 0.477 162 G N -1.050 107.768 108.800 0.030 0.000 2.195 162 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.246 162 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.246 162 G C 0.030 174.954 174.900 0.039 0.000 0.984 162 G CA 0.161 45.283 45.100 0.037 0.000 0.633 162 G HN 0.902 nan 8.290 nan 0.000 0.525 163 V N -0.559 119.373 119.914 0.031 0.000 2.483 163 V HA 0.916 5.035 4.120 -0.001 0.000 0.295 163 V C 0.256 176.372 176.094 0.036 0.000 1.035 163 V CA -0.026 62.290 62.300 0.026 0.000 0.896 163 V CB 1.657 33.485 31.823 0.008 0.000 0.986 163 V HN 1.743 nan 8.190 nan 0.000 0.447 164 A N 4.485 127.332 122.820 0.043 0.000 2.276 164 A HA 0.635 4.954 4.320 -0.001 0.000 0.300 164 A C 0.527 178.131 177.584 0.032 0.000 1.235 164 A CA -0.461 51.609 52.037 0.056 0.000 0.867 164 A CB 0.739 19.788 19.000 0.080 0.000 1.137 164 A HN 1.024 nan 8.150 nan 0.000 0.527 165 K N 1.016 121.436 120.400 0.034 0.000 2.399 165 K HA 0.444 4.763 4.320 -0.001 0.000 0.196 165 K C 0.470 177.085 176.600 0.025 0.000 1.103 165 K CA 0.947 57.246 56.287 0.020 0.000 0.986 165 K CB 0.826 33.337 32.500 0.018 0.000 0.952 165 K HN 0.817 nan 8.250 nan 0.000 0.541 166 A N 0.421 123.269 122.820 0.046 0.000 2.552 166 A HA 0.709 5.028 4.320 -0.001 0.000 0.288 166 A C -1.528 176.118 177.584 0.103 0.000 1.193 166 A CA -0.698 51.375 52.037 0.060 0.000 0.713 166 A CB 1.513 20.552 19.000 0.064 0.000 1.305 166 A HN -0.045 nan 8.150 nan 0.000 0.424 167 V N -1.247 118.756 119.914 0.148 0.000 2.733 167 V HA 0.601 4.721 4.120 -0.001 0.000 0.306 167 V C -1.493 174.807 176.094 0.343 0.000 1.084 167 V CA -0.971 61.496 62.300 0.279 0.000 0.905 167 V CB 1.683 33.631 31.823 0.208 0.000 1.010 167 V HN 0.719 nan 8.190 nan 0.000 0.424 168 D N 4.035 124.630 120.400 0.325 0.000 2.304 168 D HA 0.669 5.308 4.640 -0.001 0.000 0.247 168 D C -0.452 176.075 176.300 0.377 0.000 1.089 168 D CA 0.495 54.640 54.000 0.243 0.000 0.910 168 D CB 1.782 42.644 40.800 0.103 0.000 1.199 168 D HN 0.763 nan 8.370 nan 0.000 0.426 169 F N -1.247 118.766 119.950 0.106 0.000 2.631 169 F HA 0.550 5.076 4.527 -0.002 0.000 0.308 169 F C -1.346 174.475 175.800 0.035 0.000 1.097 169 F CA -1.251 56.810 58.000 0.103 0.000 0.952 169 F CB 0.758 39.835 39.000 0.130 0.000 1.307 169 F HN 0.084 nan 8.300 nan 0.000 0.450 170 I N 4.441 125.088 120.570 0.128 0.000 2.312 170 I HA 0.325 4.494 4.170 -0.001 0.000 0.291 170 I C -2.214 173.916 176.117 0.023 0.000 1.031 170 I CA -2.037 59.242 61.300 -0.034 0.000 1.293 170 I CB 1.297 39.289 38.000 -0.014 0.000 1.403 170 I HN 0.344 nan 8.210 nan 0.000 0.484 171 P HA -0.004 nan 4.420 nan 0.000 0.276 171 P C 0.756 178.029 177.300 -0.045 0.000 1.230 171 P CA -0.059 63.037 63.100 -0.006 0.000 0.776 171 P CB 1.903 33.516 31.700 -0.145 0.000 0.888 172 V N 3.011 122.911 119.914 -0.023 0.000 2.720 172 V HA -0.233 3.886 4.120 -0.001 0.000 0.256 172 V C 1.946 177.933 176.094 -0.179 0.000 1.082 172 V CA 1.939 64.154 62.300 -0.141 0.000 1.101 172 V CB -1.112 30.659 31.823 -0.086 0.000 0.693 172 V HN 0.454 nan 8.190 nan 0.000 0.479 173 E N 0.326 120.461 120.200 -0.107 0.000 2.187 173 E HA -0.200 4.150 4.350 -0.001 0.000 0.199 173 E C 2.335 178.849 176.600 -0.142 0.000 1.004 173 E CA 1.775 58.114 56.400 -0.102 0.000 0.813 173 E CB -0.427 29.235 29.700 -0.064 0.000 0.736 173 E HN 0.599 nan 8.360 nan 0.000 0.468 174 S N -0.109 115.486 115.700 -0.176 0.000 2.474 174 S HA -0.016 4.453 4.470 -0.001 0.000 0.235 174 S C 0.898 175.284 174.600 -0.356 0.000 0.997 174 S CA 0.633 58.718 58.200 -0.191 0.000 0.949 174 S CB -0.119 62.987 63.200 -0.157 0.000 0.766 174 S HN 0.221 nan 8.310 nan 0.000 0.517 175 M N 0.000 119.272 119.600 -0.546 0.000 2.572 175 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 175 M CA 0.000 54.667 55.300 -1.054 0.000 0.988 175 M CB 0.000 31.675 32.600 -1.541 0.000 1.302 175 M HN 0.000 nan 8.290 nan 0.000 0.411