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 1adw_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATHEVHMLNK GESGAMVFEP AFVRAEPGDV INFVPTDKSH NVEAIKEILP DATA SEQUENCE EGVESFKSKI NESYTLTVTE PGLYGVKCTP HFGMGMVGLV QVGDAPENLD DATA SEQUENCE AAKTAKMPKK ARERMDAELA QVN 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 0.000 177.435 177.584 -0.248 0.000 1.274 1 A CA 0.000 51.928 52.037 -0.182 0.000 0.836 1 A CB 0.000 18.863 19.000 -0.228 0.000 0.831 2 T N 2.009 116.359 114.554 -0.339 0.000 2.855 2 T HA 0.750 5.108 4.350 0.013 0.000 0.281 2 T C -0.910 173.485 174.700 -0.508 0.000 1.007 2 T CA -0.277 61.639 62.100 -0.306 0.000 1.009 2 T CB 0.733 69.484 68.868 -0.195 0.000 0.983 2 T HN 0.553 nan 8.240 nan 0.000 0.455 3 H N 1.315 120.270 119.070 -0.192 0.000 2.679 3 H HA 0.409 4.972 4.556 0.012 0.000 0.360 3 H C -0.622 174.542 175.328 -0.273 0.000 1.105 3 H CA -0.578 55.340 56.048 -0.218 0.000 1.196 3 H CB 2.312 31.927 29.762 -0.246 0.000 1.636 3 H HN 0.584 nan 8.280 nan 0.000 0.531 4 E N 2.500 122.606 120.200 -0.156 0.000 2.171 4 E HA 0.445 4.802 4.350 0.013 0.000 0.271 4 E C -1.307 175.098 176.600 -0.325 0.000 0.916 4 E CA -0.800 55.444 56.400 -0.260 0.000 0.774 4 E CB 1.704 31.252 29.700 -0.253 0.000 1.128 4 E HN 0.240 nan 8.360 nan 0.000 0.403 5 V N 4.986 124.686 119.914 -0.355 0.000 2.487 5 V HA 0.269 4.397 4.120 0.013 0.000 0.298 5 V C -0.561 175.510 176.094 -0.038 0.000 1.028 5 V CA -0.892 61.294 62.300 -0.190 0.000 0.860 5 V CB 1.547 33.286 31.823 -0.139 0.000 0.991 5 V HN 0.696 nan 8.190 nan 0.000 0.427 6 H N 4.311 123.472 119.070 0.152 0.000 2.467 6 H HA 0.556 5.119 4.556 0.012 0.000 0.331 6 H C -0.479 174.912 175.328 0.105 0.000 1.120 6 H CA -0.679 55.445 56.048 0.126 0.000 1.270 6 H CB 1.721 31.521 29.762 0.063 0.000 1.466 6 H HN 0.480 nan 8.280 nan 0.000 0.504 7 M N 3.595 123.291 119.600 0.161 0.000 2.088 7 M HA 0.319 4.807 4.480 0.013 0.000 0.346 7 M C -0.805 175.342 176.300 -0.256 0.000 1.111 7 M CA 0.064 55.240 55.300 -0.206 0.000 1.017 7 M CB 0.635 33.131 32.600 -0.175 0.000 1.568 7 M HN 0.236 nan 8.290 nan 0.000 0.445 8 L N 2.290 123.296 121.223 -0.362 0.000 2.354 8 L HA 0.559 4.907 4.340 0.013 0.000 0.264 8 L C 0.716 177.459 176.870 -0.212 0.000 1.008 8 L CA -0.875 53.843 54.840 -0.203 0.000 0.819 8 L CB 1.882 43.893 42.059 -0.081 0.000 1.339 8 L HN 0.565 nan 8.230 nan 0.000 0.420 9 N N 0.606 119.298 118.700 -0.013 0.000 2.250 9 N HA -0.038 4.710 4.740 0.013 0.000 0.181 9 N C 0.041 175.535 175.510 -0.026 0.000 1.017 9 N CA 0.990 54.057 53.050 0.029 0.000 0.866 9 N CB 0.090 38.613 38.487 0.061 0.000 0.985 9 N HN 0.343 nan 8.380 nan 0.000 0.429 10 K N 0.343 120.730 120.400 -0.023 0.000 2.637 10 K HA 0.534 4.862 4.320 0.013 0.000 0.248 10 K C -0.393 176.198 176.600 -0.014 0.000 0.971 10 K CA -0.554 55.722 56.287 -0.019 0.000 0.858 10 K CB 1.295 33.788 32.500 -0.011 0.000 1.170 10 K HN 0.027 nan 8.250 nan 0.000 0.443 11 G N 1.440 110.236 108.800 -0.007 0.000 2.938 11 G HA2 0.233 4.201 3.960 0.013 0.000 0.258 11 G HA3 0.233 4.201 3.960 0.013 0.000 0.258 11 G C -0.205 174.706 174.900 0.018 0.000 1.356 11 G CA -0.475 44.631 45.100 0.010 0.000 1.052 11 G HN 0.559 nan 8.290 nan 0.000 0.550 12 E N -0.187 120.031 120.200 0.030 0.000 2.347 12 E HA -0.084 4.273 4.350 0.013 0.000 0.196 12 E C 2.393 179.011 176.600 0.030 0.000 1.008 12 E CA 1.360 57.778 56.400 0.030 0.000 0.852 12 E CB 0.210 29.933 29.700 0.038 0.000 0.783 12 E HN 0.415 nan 8.360 nan 0.000 0.505 13 S N -1.188 114.533 115.700 0.036 0.000 2.505 13 S HA 0.410 4.888 4.470 0.013 0.000 0.216 13 S C 0.946 175.563 174.600 0.028 0.000 1.018 13 S CA 0.203 58.424 58.200 0.036 0.000 0.911 13 S CB 1.251 64.481 63.200 0.051 0.000 0.818 13 S HN 0.248 nan 8.310 nan 0.000 0.497 14 G N 0.467 109.280 108.800 0.021 0.000 2.336 14 G HA2 0.522 4.490 3.960 0.013 0.000 0.286 14 G HA3 0.522 4.490 3.960 0.013 0.000 0.286 14 G C -1.636 173.264 174.900 0.000 0.000 1.269 14 G CA -0.355 44.752 45.100 0.012 0.000 0.873 14 G HN 0.746 nan 8.290 nan 0.000 0.494 15 A N -0.589 122.227 122.820 -0.007 0.000 2.306 15 A HA 0.747 5.075 4.320 0.013 0.000 0.330 15 A C 0.564 178.125 177.584 -0.039 0.000 1.146 15 A CA -0.198 51.824 52.037 -0.025 0.000 0.827 15 A CB 0.588 19.573 19.000 -0.027 0.000 1.178 15 A HN 1.773 nan 8.150 nan 0.000 0.490 16 M N -0.234 119.322 119.600 -0.073 0.000 3.616 16 M HA -0.137 4.350 4.480 0.013 0.000 0.163 16 M C -0.237 176.003 176.300 -0.101 0.000 1.444 16 M CA 0.754 55.989 55.300 -0.108 0.000 0.961 16 M CB -3.014 29.530 32.600 -0.094 0.000 1.306 16 M HN 1.484 nan 8.290 nan 0.000 0.505 17 V N -1.220 118.598 119.914 -0.161 0.000 2.962 17 V HA 0.860 4.988 4.120 0.013 0.000 0.313 17 V C -0.393 175.594 176.094 -0.178 0.000 1.099 17 V CA -1.192 61.053 62.300 -0.092 0.000 0.971 17 V CB 2.757 34.586 31.823 0.010 0.000 1.028 17 V HN 0.260 nan 8.190 nan 0.000 0.430 18 F N 1.489 121.475 119.950 0.060 0.000 2.404 18 F HA 0.695 5.228 4.527 0.011 0.000 0.345 18 F C 0.483 176.346 175.800 0.104 0.000 1.110 18 F CA 0.026 58.089 58.000 0.105 0.000 1.130 18 F CB 1.453 40.548 39.000 0.158 0.000 1.129 18 F HN 0.811 nan 8.300 nan 0.000 0.500 19 E N 6.088 126.454 120.200 0.277 0.000 2.265 19 E HA 0.331 4.689 4.350 0.013 0.000 0.262 19 E C -2.781 173.907 176.600 0.147 0.000 0.889 19 E CA -2.469 54.048 56.400 0.195 0.000 0.789 19 E CB 1.820 31.614 29.700 0.157 0.000 1.221 19 E HN 0.173 nan 8.360 nan 0.000 0.414 20 P HA 0.063 nan 4.420 nan 0.000 0.272 20 P C -0.158 177.242 177.300 0.168 0.000 1.223 20 P CA 0.027 63.199 63.100 0.121 0.000 0.784 20 P CB 1.597 33.341 31.700 0.075 0.000 0.923 21 A N 2.245 125.188 122.820 0.203 0.000 2.178 21 A HA 0.133 4.461 4.320 0.013 0.000 0.211 21 A C 0.403 178.129 177.584 0.238 0.000 1.157 21 A CA 0.435 52.617 52.037 0.243 0.000 0.780 21 A CB -0.564 18.580 19.000 0.241 0.000 0.828 21 A HN 0.545 nan 8.150 nan 0.000 0.476 22 F N -0.247 119.736 119.950 0.056 0.000 2.539 22 F HA 0.597 5.132 4.527 0.014 0.000 0.318 22 F C -1.173 174.620 175.800 -0.011 0.000 1.135 22 F CA -1.207 56.807 58.000 0.024 0.000 0.915 22 F CB 1.937 40.954 39.000 0.027 0.000 1.176 22 F HN -0.198 nan 8.300 nan 0.000 0.440 23 V N 5.931 125.336 119.914 -0.847 0.000 2.588 23 V HA 0.514 4.641 4.120 0.013 0.000 0.304 23 V C -0.894 174.641 176.094 -0.931 0.000 1.042 23 V CA -0.841 61.032 62.300 -0.712 0.000 0.877 23 V CB 1.804 33.318 31.823 -0.514 0.000 0.996 23 V HN 0.621 nan 8.190 nan 0.000 0.425 24 R N 3.889 123.988 120.500 -0.668 0.000 2.215 24 R HA 0.778 5.126 4.340 0.013 0.000 0.337 24 R C -0.321 175.768 176.300 -0.351 0.000 1.010 24 R CA 0.130 55.975 56.100 -0.425 0.000 0.871 24 R CB 0.732 30.948 30.300 -0.142 0.000 1.134 24 R HN 0.892 nan 8.270 nan 0.000 0.477 25 A N 2.839 125.446 122.820 -0.356 0.000 2.344 25 A HA 0.786 5.114 4.320 0.013 0.000 0.307 25 A C -1.012 176.516 177.584 -0.093 0.000 1.151 25 A CA -0.607 51.262 52.037 -0.280 0.000 0.842 25 A CB 1.138 19.878 19.000 -0.433 0.000 1.350 25 A HN 0.611 nan 8.150 nan 0.000 0.459 26 E N -0.359 119.826 120.200 -0.024 0.000 2.299 26 E HA 0.610 4.967 4.350 0.013 0.000 0.265 26 E C -2.793 173.801 176.600 -0.009 0.000 0.911 26 E CA -2.024 54.374 56.400 -0.003 0.000 0.789 26 E CB 1.618 31.328 29.700 0.015 0.000 1.246 26 E HN 0.311 nan 8.360 nan 0.000 0.427 27 P HA 0.136 nan 4.420 nan 0.000 0.265 27 P C 0.207 177.503 177.300 -0.006 0.000 1.193 27 P CA 1.157 64.261 63.100 0.006 0.000 0.765 27 P CB 0.596 32.308 31.700 0.021 0.000 0.823 28 G N 1.346 110.136 108.800 -0.016 0.000 2.175 28 G HA2 -0.180 3.787 3.960 0.013 0.000 0.244 28 G HA3 -0.180 3.787 3.960 0.013 0.000 0.244 28 G C -0.003 174.876 174.900 -0.037 0.000 0.982 28 G CA -0.311 44.775 45.100 -0.025 0.000 0.641 28 G HN 0.488 nan 8.290 nan 0.000 0.527 29 D N -0.033 120.346 120.400 -0.035 0.000 2.313 29 D HA 0.543 5.190 4.640 0.013 0.000 0.247 29 D C 0.502 176.770 176.300 -0.055 0.000 1.094 29 D CA -0.029 53.962 54.000 -0.015 0.000 0.925 29 D CB 1.797 42.641 40.800 0.075 0.000 1.188 29 D HN 0.169 nan 8.370 nan 0.000 0.430 30 V N 2.654 122.539 119.914 -0.048 0.000 2.459 30 V HA 0.355 4.483 4.120 0.013 0.000 0.295 30 V C -0.085 175.950 176.094 -0.098 0.000 1.029 30 V CA -0.791 61.448 62.300 -0.101 0.000 0.874 30 V CB 1.673 33.427 31.823 -0.115 0.000 0.985 30 V HN 0.324 nan 8.190 nan 0.000 0.438 31 I N 3.831 124.286 120.570 -0.192 0.000 2.382 31 I HA 0.410 4.588 4.170 0.013 0.000 0.286 31 I C -0.207 175.680 176.117 -0.383 0.000 1.002 31 I CA -0.504 60.606 61.300 -0.317 0.000 1.135 31 I CB 1.304 39.038 38.000 -0.444 0.000 1.288 31 I HN 0.652 nan 8.210 nan 0.000 0.448 32 N N 6.153 124.634 118.700 -0.365 0.000 2.437 32 N HA 0.422 5.170 4.740 0.013 0.000 0.259 32 N C -1.119 174.203 175.510 -0.312 0.000 0.983 32 N CA -0.402 52.499 53.050 -0.248 0.000 0.937 32 N CB 1.072 39.471 38.487 -0.146 0.000 1.122 32 N HN 0.281 nan 8.380 nan 0.000 0.499 33 F N 2.085 122.084 119.950 0.082 0.000 2.371 33 F HA 0.272 4.806 4.527 0.012 0.000 0.363 33 F C 0.082 175.987 175.800 0.175 0.000 1.122 33 F CA -0.758 57.343 58.000 0.168 0.000 1.129 33 F CB 0.719 39.882 39.000 0.272 0.000 1.173 33 F HN 0.098 nan 8.300 nan 0.000 0.489 34 V N 6.035 126.122 119.914 0.289 0.000 2.370 34 V HA 0.328 4.456 4.120 0.013 0.000 0.283 34 V C -2.091 174.181 176.094 0.297 0.000 1.023 34 V CA -1.948 60.512 62.300 0.267 0.000 0.857 34 V CB 1.537 33.510 31.823 0.251 0.000 0.985 34 V HN 0.449 nan 8.190 nan 0.000 0.443 35 P HA 0.168 nan 4.420 nan 0.000 0.268 35 P C 0.631 178.026 177.300 0.159 0.000 1.541 35 P CA -0.015 63.210 63.100 0.210 0.000 1.093 35 P CB 0.990 32.807 31.700 0.196 0.000 1.551 36 T N 0.677 115.306 114.554 0.125 0.000 2.904 36 T HA -0.006 4.351 4.350 0.013 0.000 0.267 36 T C 0.628 175.357 174.700 0.048 0.000 1.059 36 T CA 1.303 63.418 62.100 0.025 0.000 1.137 36 T CB -0.092 68.699 68.868 -0.130 0.000 0.879 36 T HN 0.395 nan 8.240 nan 0.000 0.467 37 D N 0.491 120.962 120.400 0.117 0.000 2.419 37 D HA 0.400 5.047 4.640 0.013 0.000 0.234 37 D C -0.304 176.108 176.300 0.187 0.000 1.014 37 D CA -0.545 53.540 54.000 0.141 0.000 0.919 37 D CB 1.688 42.596 40.800 0.180 0.000 1.366 37 D HN 0.098 nan 8.370 nan 0.000 0.490 38 K N -0.296 120.145 120.400 0.069 0.000 2.107 38 K HA 0.336 4.663 4.320 0.013 0.000 0.251 38 K C 0.542 177.032 176.600 -0.184 0.000 1.012 38 K CA -0.203 56.083 56.287 -0.003 0.000 0.920 38 K CB 1.007 33.503 32.500 -0.008 0.000 1.033 38 K HN 0.592 nan 8.250 nan 0.000 0.478 39 S N -1.063 114.524 115.700 -0.189 0.000 2.541 39 S HA -0.125 4.353 4.470 0.013 0.000 0.262 39 S C -0.335 174.058 174.600 -0.344 0.000 1.321 39 S CA 0.250 58.296 58.200 -0.257 0.000 1.243 39 S CB -1.759 61.304 63.200 -0.228 0.000 1.531 39 S HN 0.721 nan 8.310 nan 0.000 0.656 40 H N 2.547 121.653 119.070 0.061 0.000 2.616 40 H HA 0.849 5.412 4.556 0.012 0.000 0.353 40 H C 0.543 175.881 175.328 0.016 0.000 1.170 40 H CA 0.170 56.236 56.048 0.030 0.000 1.212 40 H CB 1.381 31.151 29.762 0.013 0.000 1.653 40 H HN 0.700 nan 8.280 nan 0.000 0.537 41 N N -0.213 118.568 118.700 0.136 0.000 2.972 41 N HA 0.349 5.096 4.740 0.013 0.000 0.262 41 N C -1.679 173.899 175.510 0.113 0.000 1.478 41 N CA -0.697 52.405 53.050 0.087 0.000 0.841 41 N CB 2.174 40.662 38.487 0.002 0.000 1.512 41 N HN 0.366 nan 8.380 nan 0.000 0.548 42 V N -0.819 119.103 119.914 0.014 0.000 2.686 42 V HA 0.596 4.724 4.120 0.013 0.000 0.306 42 V C -1.250 174.698 176.094 -0.242 0.000 1.065 42 V CA -0.398 61.858 62.300 -0.074 0.000 0.894 42 V CB 1.378 32.991 31.823 -0.351 0.000 1.004 42 V HN 0.882 nan 8.190 nan 0.000 0.424 43 E N 4.757 124.764 120.200 -0.322 0.000 2.314 43 E HA 0.764 5.122 4.350 0.013 0.000 0.272 43 E C -0.602 175.571 176.600 -0.712 0.000 0.884 43 E CA -0.681 55.419 56.400 -0.499 0.000 0.753 43 E CB 2.279 31.761 29.700 -0.364 0.000 1.213 43 E HN 1.035 nan 8.360 nan 0.000 0.432 44 A N 4.294 126.413 122.820 -1.169 0.000 2.425 44 A HA 0.307 4.635 4.320 0.013 0.000 0.249 44 A C 0.068 177.331 177.584 -0.535 0.000 1.084 44 A CA -0.131 51.305 52.037 -1.002 0.000 0.781 44 A CB 0.085 18.331 19.000 -1.257 0.000 1.019 44 A HN 0.614 nan 8.150 nan 0.000 0.490 45 I N 3.071 123.424 120.570 -0.360 0.000 2.281 45 I HA 0.060 4.238 4.170 0.013 0.000 0.293 45 I C 0.980 176.986 176.117 -0.185 0.000 1.085 45 I CA -0.173 60.969 61.300 -0.263 0.000 1.257 45 I CB 0.838 38.741 38.000 -0.163 0.000 1.430 45 I HN 0.858 nan 8.210 nan 0.000 0.489 46 K N 3.635 123.928 120.400 -0.178 0.000 2.173 46 K HA -0.242 4.086 4.320 0.013 0.000 0.207 46 K C 1.326 177.877 176.600 -0.081 0.000 1.046 46 K CA 1.693 57.906 56.287 -0.124 0.000 0.929 46 K CB 0.013 32.449 32.500 -0.105 0.000 0.720 46 K HN 0.535 nan 8.250 nan 0.000 0.453 47 E N 0.311 120.476 120.200 -0.058 0.000 2.208 47 E HA -0.041 4.317 4.350 0.013 0.000 0.193 47 E C 0.359 176.938 176.600 -0.035 0.000 0.988 47 E CA 0.724 57.105 56.400 -0.033 0.000 0.828 47 E CB 0.154 29.851 29.700 -0.006 0.000 0.763 47 E HN 0.295 nan 8.360 nan 0.000 0.478 48 I N 1.683 122.227 120.570 -0.043 0.000 2.578 48 I HA 0.250 4.428 4.170 0.013 0.000 0.284 48 I C -0.735 175.335 176.117 -0.078 0.000 1.156 48 I CA -0.125 61.152 61.300 -0.037 0.000 1.165 48 I CB 0.159 38.160 38.000 0.002 0.000 1.567 48 I HN -0.080 nan 8.210 nan 0.000 0.546 49 L N 4.124 125.273 121.223 -0.123 0.000 2.445 49 L HA 0.549 4.897 4.340 0.013 0.000 0.262 49 L C -2.540 174.183 176.870 -0.244 0.000 0.974 49 L CA -1.736 52.968 54.840 -0.227 0.000 0.822 49 L CB 3.226 45.195 42.059 -0.151 0.000 1.339 49 L HN 0.091 nan 8.230 nan 0.000 0.409 50 P HA 0.044 nan 4.420 nan 0.000 0.270 50 P C -0.791 176.422 177.300 -0.145 0.000 1.223 50 P CA -0.361 62.590 63.100 -0.248 0.000 0.785 50 P CB 0.549 32.062 31.700 -0.311 0.000 0.923 51 E N 0.781 120.930 120.200 -0.084 0.000 2.415 51 E HA 0.298 4.656 4.350 0.013 0.000 0.263 51 E C 1.255 177.834 176.600 -0.035 0.000 0.995 51 E CA 1.616 57.987 56.400 -0.049 0.000 0.915 51 E CB -0.666 29.015 29.700 -0.031 0.000 0.951 51 E HN 0.664 nan 8.360 nan 0.000 0.449 52 G N 2.386 111.173 108.800 -0.022 0.000 2.176 52 G HA2 -0.247 3.721 3.960 0.013 0.000 0.253 52 G HA3 -0.247 3.721 3.960 0.013 0.000 0.253 52 G C 0.055 174.963 174.900 0.014 0.000 0.979 52 G CA 0.147 45.245 45.100 -0.002 0.000 0.641 52 G HN 0.998 nan 8.290 nan 0.000 0.530 53 V N -0.124 119.793 119.914 0.005 0.000 2.427 53 V HA 0.747 4.874 4.120 0.013 0.000 0.286 53 V C 0.291 176.432 176.094 0.078 0.000 1.034 53 V CA -1.067 61.267 62.300 0.057 0.000 0.893 53 V CB 1.671 33.540 31.823 0.077 0.000 0.982 53 V HN 0.211 nan 8.190 nan 0.000 0.452 54 E N 3.529 123.798 120.200 0.115 0.000 2.373 54 E HA 0.174 4.532 4.350 0.013 0.000 0.267 54 E C 0.247 176.961 176.600 0.190 0.000 1.032 54 E CA 0.257 56.728 56.400 0.118 0.000 0.889 54 E CB 1.529 31.298 29.700 0.115 0.000 0.984 54 E HN 0.911 nan 8.360 nan 0.000 0.425 55 S N 2.216 117.973 115.700 0.096 0.000 2.579 55 S HA 0.343 4.821 4.470 0.013 0.000 0.275 55 S C -0.582 174.091 174.600 0.120 0.000 1.345 55 S CA -0.453 57.754 58.200 0.012 0.000 1.031 55 S CB 0.042 63.189 63.200 -0.088 0.000 0.892 55 S HN 0.366 nan 8.310 nan 0.000 0.529 56 F N 0.639 120.555 119.950 -0.055 0.000 2.599 56 F HA 0.788 5.320 4.527 0.009 0.000 0.311 56 F C -0.702 174.960 175.800 -0.230 0.000 1.076 56 F CA -1.177 56.762 58.000 -0.102 0.000 0.937 56 F CB 1.573 40.548 39.000 -0.042 0.000 1.282 56 F HN 0.579 nan 8.300 nan 0.000 0.460 57 K N 2.015 122.351 120.400 -0.107 0.000 2.619 57 K HA 0.497 4.825 4.320 0.013 0.000 0.251 57 K C -1.266 175.220 176.600 -0.190 0.000 0.987 57 K CA -0.437 55.727 56.287 -0.205 0.000 0.844 57 K CB 1.838 34.246 32.500 -0.154 0.000 1.237 57 K HN 1.034 nan 8.250 nan 0.000 0.447 58 S N 2.693 118.238 115.700 -0.258 0.000 2.672 58 S HA 0.470 4.947 4.470 0.013 0.000 0.276 58 S C -0.228 174.352 174.600 -0.034 0.000 1.207 58 S CA -0.839 57.285 58.200 -0.127 0.000 1.002 58 S CB 1.295 64.435 63.200 -0.100 0.000 0.998 58 S HN 0.558 nan 8.310 nan 0.000 0.542 59 K N 0.593 121.009 120.400 0.027 0.000 2.154 59 K HA 0.388 4.715 4.320 0.013 0.000 0.264 59 K C -0.107 176.512 176.600 0.032 0.000 1.008 59 K CA -0.485 55.816 56.287 0.022 0.000 0.937 59 K CB 0.531 33.053 32.500 0.037 0.000 1.002 59 K HN 0.546 nan 8.250 nan 0.000 0.469 60 I N 3.112 123.689 120.570 0.012 0.000 2.752 60 I HA -0.205 3.972 4.170 0.013 0.000 0.287 60 I C 0.409 176.548 176.117 0.036 0.000 1.188 60 I CA 0.563 61.871 61.300 0.013 0.000 1.427 60 I CB 0.106 38.093 38.000 -0.022 0.000 1.365 60 I HN 0.790 nan 8.210 nan 0.000 0.585 61 N N 2.877 121.610 118.700 0.056 0.000 2.863 61 N HA -0.187 4.561 4.740 0.013 0.000 0.245 61 N C -0.219 175.346 175.510 0.092 0.000 1.001 61 N CA 1.042 54.134 53.050 0.070 0.000 0.901 61 N CB -0.978 37.534 38.487 0.042 0.000 1.124 61 N HN 0.661 nan 8.380 nan 0.000 0.582 62 E N 0.058 120.323 120.200 0.108 0.000 2.212 62 E HA 0.461 4.818 4.350 0.013 0.000 0.270 62 E C -0.334 176.374 176.600 0.181 0.000 0.956 62 E CA -0.481 55.995 56.400 0.128 0.000 0.825 62 E CB 1.244 31.017 29.700 0.123 0.000 1.167 62 E HN 0.005 nan 8.360 nan 0.000 0.400 63 S N 1.110 116.915 115.700 0.175 0.000 2.592 63 S HA 0.241 4.719 4.470 0.013 0.000 0.271 63 S C -1.116 173.651 174.600 0.278 0.000 1.326 63 S CA -0.208 58.117 58.200 0.209 0.000 1.024 63 S CB 0.317 63.597 63.200 0.134 0.000 0.921 63 S HN 0.369 nan 8.310 nan 0.000 0.527 64 Y N 0.860 121.267 120.300 0.178 0.000 2.421 64 Y HA 0.365 4.918 4.550 0.006 0.000 0.339 64 Y C -0.680 175.315 175.900 0.158 0.000 0.996 64 Y CA -0.556 57.642 58.100 0.165 0.000 1.046 64 Y CB 1.548 40.127 38.460 0.199 0.000 1.226 64 Y HN 0.532 nan 8.280 nan 0.000 0.445 65 T N 7.668 121.869 114.554 -0.588 0.000 2.770 65 T HA 0.390 4.748 4.350 0.013 0.000 0.297 65 T C -1.329 173.008 174.700 -0.606 0.000 0.997 65 T CA -0.369 61.475 62.100 -0.427 0.000 0.949 65 T CB 0.377 69.075 68.868 -0.283 0.000 0.941 65 T HN 0.500 nan 8.240 nan 0.000 0.457 66 L N 4.442 125.461 121.223 -0.341 0.000 2.287 66 L HA 0.521 4.869 4.340 0.013 0.000 0.287 66 L C -0.097 176.626 176.870 -0.244 0.000 1.022 66 L CA 0.035 54.694 54.840 -0.301 0.000 0.814 66 L CB 1.169 43.147 42.059 -0.135 0.000 1.217 66 L HN 0.492 nan 8.230 nan 0.000 0.420 67 T N 5.142 119.566 114.554 -0.215 0.000 2.753 67 T HA 0.424 4.782 4.350 0.013 0.000 0.297 67 T C -0.275 174.340 174.700 -0.141 0.000 0.981 67 T CA -0.426 61.580 62.100 -0.156 0.000 0.956 67 T CB 0.723 69.522 68.868 -0.115 0.000 0.936 67 T HN 0.496 nan 8.240 nan 0.000 0.463 68 V N 2.464 122.271 119.914 -0.178 0.000 2.385 68 V HA 0.440 4.568 4.120 0.013 0.000 0.269 68 V C 0.640 176.714 176.094 -0.033 0.000 1.043 68 V CA -0.304 61.886 62.300 -0.183 0.000 0.906 68 V CB 0.632 32.192 31.823 -0.438 0.000 0.995 68 V HN 0.809 nan 8.190 nan 0.000 0.467 69 T N 2.501 117.095 114.554 0.067 0.000 3.044 69 T HA 0.154 4.512 4.350 0.013 0.000 0.237 69 T C 0.631 175.392 174.700 0.100 0.000 1.001 69 T CA 0.300 62.437 62.100 0.062 0.000 1.160 69 T CB 0.087 68.984 68.868 0.049 0.000 0.889 69 T HN 0.749 nan 8.240 nan 0.000 0.442 70 E N 3.011 123.310 120.200 0.164 0.000 2.338 70 E HA 0.226 4.584 4.350 0.013 0.000 0.272 70 E C -2.348 174.359 176.600 0.178 0.000 1.029 70 E CA -2.290 54.190 56.400 0.133 0.000 0.872 70 E CB 0.471 30.219 29.700 0.081 0.000 1.015 70 E HN 0.284 nan 8.360 nan 0.000 0.417 71 P HA 0.348 nan 4.420 nan 0.000 0.276 71 P C 0.147 177.498 177.300 0.086 0.000 1.244 71 P CA -0.050 63.116 63.100 0.109 0.000 0.801 71 P CB 1.123 32.861 31.700 0.062 0.000 1.006 72 G N 0.071 108.934 108.800 0.105 0.000 2.343 72 G HA2 0.056 4.024 3.960 0.013 0.000 0.465 72 G HA3 0.056 4.024 3.960 0.013 0.000 0.465 72 G C -1.758 173.213 174.900 0.118 0.000 1.282 72 G CA -0.918 44.212 45.100 0.051 0.000 0.996 72 G HN 0.486 nan 8.290 nan 0.000 0.521 73 L N -0.022 121.238 121.223 0.062 0.000 2.307 73 L HA 0.622 4.969 4.340 0.013 0.000 0.282 73 L C -0.785 176.148 176.870 0.105 0.000 1.051 73 L CA -0.794 54.129 54.840 0.139 0.000 0.804 73 L CB 1.297 43.418 42.059 0.104 0.000 1.197 73 L HN 0.511 nan 8.230 nan 0.000 0.431 74 Y N 0.933 121.260 120.300 0.044 0.000 2.328 74 Y HA 0.515 5.072 4.550 0.011 0.000 0.333 74 Y C 0.671 176.596 175.900 0.042 0.000 0.958 74 Y CA -0.830 57.307 58.100 0.063 0.000 1.167 74 Y CB 1.989 40.512 38.460 0.106 0.000 1.151 74 Y HN 0.539 nan 8.280 nan 0.000 0.470 75 G N 2.259 111.138 108.800 0.131 0.000 2.348 75 G HA2 0.576 4.544 3.960 0.013 0.000 0.312 75 G HA3 0.576 4.544 3.960 0.013 0.000 0.312 75 G C -0.909 173.963 174.900 -0.047 0.000 1.126 75 G CA -0.665 44.464 45.100 0.049 0.000 0.865 75 G HN 0.619 nan 8.290 nan 0.000 0.474 76 V N -0.176 119.662 119.914 -0.127 0.000 3.001 76 V HA 0.965 5.092 4.120 0.013 0.000 0.314 76 V C -0.509 175.423 176.094 -0.271 0.000 1.099 76 V CA -1.216 60.902 62.300 -0.303 0.000 0.989 76 V CB 1.842 33.368 31.823 -0.495 0.000 1.040 76 V HN 1.064 nan 8.190 nan 0.000 0.434 77 K N 1.465 121.719 120.400 -0.243 0.000 2.495 77 K HA 0.727 5.054 4.320 0.013 0.000 0.268 77 K C -1.484 175.197 176.600 0.134 0.000 1.008 77 K CA -0.615 55.663 56.287 -0.015 0.000 0.882 77 K CB 1.981 34.215 32.500 -0.444 0.000 1.443 77 K HN 0.879 nan 8.250 nan 0.000 0.447 78 C N 2.778 122.227 119.300 0.248 0.000 2.239 78 C HA 0.297 4.764 4.460 0.013 0.000 0.323 78 C C 1.462 176.461 174.990 0.015 0.000 1.205 78 C CA -0.084 59.018 59.018 0.140 0.000 1.584 78 C CB -0.601 27.217 27.740 0.130 0.000 2.201 78 C HN 0.911 nan 8.230 nan 0.000 0.475 79 T N 5.924 120.430 114.554 -0.080 0.000 2.594 79 T HA -0.160 4.197 4.350 0.013 0.000 0.266 79 T C -0.559 174.090 174.700 -0.085 0.000 1.070 79 T CA 2.651 64.688 62.100 -0.107 0.000 1.166 79 T CB -1.165 67.630 68.868 -0.121 0.000 0.862 79 T HN 0.799 nan 8.240 nan 0.000 0.436 80 P HA -0.022 nan 4.420 nan 0.000 0.229 80 P C 0.294 177.442 177.300 -0.252 0.000 1.160 80 P CA 1.244 64.161 63.100 -0.305 0.000 0.777 80 P CB -0.171 31.221 31.700 -0.514 0.000 0.814 81 H N -2.943 116.197 119.070 0.116 0.000 2.581 81 H HA 0.187 4.751 4.556 0.014 0.000 0.275 81 H C 1.224 176.674 175.328 0.203 0.000 1.126 81 H CA -0.641 55.485 56.048 0.131 0.000 1.097 81 H CB -0.126 29.709 29.762 0.121 0.000 1.626 81 H HN -0.097 nan 8.280 nan 0.000 0.565 82 F N 1.921 121.930 119.950 0.100 0.000 2.091 82 F HA -0.130 4.406 4.527 0.016 0.000 0.299 82 F C 2.301 178.145 175.800 0.074 0.000 1.103 82 F CA 1.879 59.926 58.000 0.079 0.000 1.228 82 F CB -0.704 38.316 39.000 0.035 0.000 0.984 82 F HN 0.221 nan 8.300 nan 0.000 0.477 83 G N -0.234 108.622 108.800 0.094 0.000 2.448 83 G HA2 -0.254 3.714 3.960 0.013 0.000 0.219 83 G HA3 -0.254 3.714 3.960 0.013 0.000 0.219 83 G C 1.565 176.459 174.900 -0.010 0.000 1.127 83 G CA 0.787 45.859 45.100 -0.047 0.000 0.766 83 G HN 0.416 nan 8.290 nan 0.000 0.552 84 M N 0.348 119.993 119.600 0.073 0.000 2.563 84 M HA 0.260 4.747 4.480 0.013 0.000 0.231 84 M C 1.649 177.984 176.300 0.057 0.000 1.136 84 M CA 0.614 55.948 55.300 0.056 0.000 1.026 84 M CB 0.578 33.217 32.600 0.065 0.000 1.597 84 M HN 0.305 nan 8.290 nan 0.000 0.495 85 G N 1.538 110.382 108.800 0.073 0.000 2.132 85 G HA2 -0.280 3.688 3.960 0.013 0.000 0.234 85 G HA3 -0.280 3.688 3.960 0.013 0.000 0.234 85 G C 0.193 175.199 174.900 0.177 0.000 0.989 85 G CA -0.096 45.061 45.100 0.095 0.000 0.676 85 G HN 0.518 nan 8.290 nan 0.000 0.522 86 M N 1.669 121.405 119.600 0.227 0.000 3.254 86 M HA 0.486 4.973 4.480 0.013 0.000 0.257 86 M C 0.594 177.155 176.300 0.435 0.000 1.490 86 M CA -0.262 55.172 55.300 0.223 0.000 1.620 86 M CB -0.123 32.550 32.600 0.123 0.000 1.157 86 M HN 0.539 nan 8.290 nan 0.000 0.541 87 V N 0.543 120.728 119.914 0.452 0.000 2.960 87 V HA 1.105 5.233 4.120 0.013 0.000 0.315 87 V C -0.101 176.216 176.094 0.371 0.000 1.087 87 V CA -0.542 62.013 62.300 0.426 0.000 0.982 87 V CB 1.545 33.561 31.823 0.321 0.000 1.039 87 V HN 0.586 nan 8.190 nan 0.000 0.437 88 G N 1.204 110.044 108.800 0.068 0.000 2.619 88 G HA2 0.708 4.676 3.960 0.013 0.000 0.296 88 G HA3 0.708 4.676 3.960 0.013 0.000 0.296 88 G C -2.101 172.809 174.900 0.016 0.000 1.334 88 G CA -0.824 44.269 45.100 -0.011 0.000 0.934 88 G HN 1.067 nan 8.290 nan 0.000 0.476 89 L N 0.896 122.178 121.223 0.098 0.000 2.410 89 L HA 0.770 5.118 4.340 0.013 0.000 0.270 89 L C -0.946 175.947 176.870 0.039 0.000 0.983 89 L CA -0.770 54.153 54.840 0.138 0.000 0.822 89 L CB 2.305 44.525 42.059 0.269 0.000 1.285 89 L HN 0.375 nan 8.230 nan 0.000 0.409 90 V N 4.344 124.273 119.914 0.025 0.000 2.487 90 V HA 0.503 4.631 4.120 0.013 0.000 0.298 90 V C -0.477 175.601 176.094 -0.027 0.000 1.028 90 V CA -0.579 61.638 62.300 -0.138 0.000 0.860 90 V CB 1.505 33.230 31.823 -0.163 0.000 0.991 90 V HN 0.801 nan 8.190 nan 0.000 0.427 91 Q N 3.544 123.247 119.800 -0.161 0.000 2.368 91 Q HA 0.559 4.907 4.340 0.013 0.000 0.263 91 Q C -1.561 174.422 176.000 -0.029 0.000 1.009 91 Q CA -0.438 55.374 55.803 0.015 0.000 0.818 91 Q CB 1.888 30.697 28.738 0.118 0.000 1.239 91 Q HN 0.643 nan 8.270 nan 0.000 0.464 92 V N 4.397 124.352 119.914 0.070 0.000 2.333 92 V HA 0.653 4.781 4.120 0.013 0.000 0.274 92 V C 0.642 176.773 176.094 0.061 0.000 1.028 92 V CA 0.434 62.759 62.300 0.042 0.000 0.851 92 V CB 0.299 32.189 31.823 0.112 0.000 1.000 92 V HN 1.035 nan 8.190 nan 0.000 0.456 93 G N 4.533 113.352 108.800 0.031 0.000 2.796 93 G HA2 -0.152 3.816 3.960 0.013 0.000 0.571 93 G HA3 -0.152 3.816 3.960 0.013 0.000 0.571 93 G C -0.668 174.261 174.900 0.048 0.000 1.370 93 G CA -0.486 44.637 45.100 0.038 0.000 0.856 93 G HN 0.615 nan 8.290 nan 0.000 0.538 94 D N 0.425 120.850 120.400 0.043 0.000 2.387 94 D HA 0.557 5.205 4.640 0.013 0.000 0.251 94 D C 1.083 177.409 176.300 0.044 0.000 1.141 94 D CA 0.983 55.010 54.000 0.045 0.000 0.987 94 D CB 1.194 42.016 40.800 0.035 0.000 1.116 94 D HN 1.839 nan 8.370 nan 0.000 0.491 95 A N 1.606 124.452 122.820 0.043 0.000 1.938 95 A HA -0.152 4.176 4.320 0.013 0.000 0.256 95 A C -2.190 175.417 177.584 0.038 0.000 1.315 95 A CA -0.393 51.666 52.037 0.037 0.000 0.744 95 A CB -1.625 17.391 19.000 0.027 0.000 1.186 95 A HN 0.228 nan 8.150 nan 0.000 0.294 96 P HA 0.148 nan 4.420 nan 0.000 0.263 96 P C 0.899 178.217 177.300 0.029 0.000 1.195 96 P CA 0.171 63.299 63.100 0.047 0.000 0.762 96 P CB 0.724 32.463 31.700 0.065 0.000 0.799 97 E N 3.586 123.797 120.200 0.018 0.000 2.150 97 E HA -0.199 4.158 4.350 0.013 0.000 0.193 97 E C 0.823 177.425 176.600 0.003 0.000 0.985 97 E CA 0.937 57.341 56.400 0.008 0.000 0.814 97 E CB -0.002 29.699 29.700 0.002 0.000 0.752 97 E HN 0.412 nan 8.360 nan 0.000 0.466 98 N N 0.884 119.583 118.700 -0.001 0.000 2.327 98 N HA -0.061 4.687 4.740 0.013 0.000 0.231 98 N C 1.352 176.867 175.510 0.008 0.000 1.130 98 N CA -0.039 53.008 53.050 -0.006 0.000 0.845 98 N CB 0.201 38.672 38.487 -0.027 0.000 1.073 98 N HN 0.159 nan 8.380 nan 0.000 0.496 99 L N 0.667 121.901 121.223 0.018 0.000 2.081 99 L HA -0.126 4.222 4.340 0.013 0.000 0.212 99 L C 0.936 177.818 176.870 0.019 0.000 1.080 99 L CA 1.940 56.795 54.840 0.026 0.000 0.754 99 L CB -0.601 41.474 42.059 0.026 0.000 0.893 99 L HN 0.017 nan 8.230 nan 0.000 0.433 100 D N -0.788 119.619 120.400 0.012 0.000 2.269 100 D HA -0.031 4.617 4.640 0.013 0.000 0.208 100 D C 2.154 178.459 176.300 0.009 0.000 0.963 100 D CA 1.056 55.062 54.000 0.010 0.000 0.864 100 D CB 0.010 40.813 40.800 0.006 0.000 0.936 100 D HN 0.519 nan 8.370 nan 0.000 0.505 101 A N 0.526 123.351 122.820 0.007 0.000 1.897 101 A HA 0.104 4.432 4.320 0.013 0.000 0.215 101 A C 2.233 179.826 177.584 0.015 0.000 1.181 101 A CA 1.517 53.558 52.037 0.006 0.000 0.620 101 A CB -0.665 18.332 19.000 -0.004 0.000 0.821 101 A HN 0.217 nan 8.150 nan 0.000 0.443 102 A N 0.043 122.876 122.820 0.021 0.000 1.933 102 A HA -0.137 4.191 4.320 0.013 0.000 0.218 102 A C 2.071 179.676 177.584 0.035 0.000 1.175 102 A CA 1.746 53.804 52.037 0.035 0.000 0.628 102 A CB -0.385 18.643 19.000 0.047 0.000 0.814 102 A HN 0.525 nan 8.150 nan 0.000 0.444 103 K N -0.753 119.662 120.400 0.025 0.000 2.217 103 K HA -0.064 4.264 4.320 0.013 0.000 0.202 103 K C 1.602 178.212 176.600 0.017 0.000 1.051 103 K CA 1.585 57.884 56.287 0.020 0.000 0.952 103 K CB -0.078 32.431 32.500 0.014 0.000 0.736 103 K HN 0.709 nan 8.250 nan 0.000 0.453 104 T N -2.617 111.947 114.554 0.016 0.000 3.044 104 T HA 0.327 4.684 4.350 0.013 0.000 0.260 104 T C 0.591 175.302 174.700 0.017 0.000 1.019 104 T CA -0.402 61.706 62.100 0.013 0.000 0.921 104 T CB 0.354 69.227 68.868 0.009 0.000 1.053 104 T HN 0.049 nan 8.240 nan 0.000 0.533 105 A N 2.553 125.388 122.820 0.025 0.000 2.566 105 A HA 0.312 4.639 4.320 0.013 0.000 0.245 105 A C 0.656 178.263 177.584 0.039 0.000 1.056 105 A CA -0.093 51.965 52.037 0.034 0.000 0.757 105 A CB 0.036 19.065 19.000 0.047 0.000 0.979 105 A HN 0.261 nan 8.150 nan 0.000 0.508 106 K N 3.063 123.484 120.400 0.034 0.000 2.379 106 K HA 0.419 4.747 4.320 0.013 0.000 0.284 106 K C -0.223 176.401 176.600 0.040 0.000 1.044 106 K CA 0.442 56.744 56.287 0.025 0.000 0.974 106 K CB 0.081 32.591 32.500 0.018 0.000 0.962 106 K HN 0.857 nan 8.250 nan 0.000 0.474 107 M N 1.750 121.346 119.600 -0.006 0.000 2.773 107 M HA 0.433 4.921 4.480 0.013 0.000 0.270 107 M C -2.748 173.431 176.300 -0.202 0.000 1.238 107 M CA -2.110 53.142 55.300 -0.080 0.000 0.832 107 M CB 1.202 33.798 32.600 -0.006 0.000 1.672 107 M HN 0.088 nan 8.290 nan 0.000 0.480 108 P HA 0.042 nan 4.420 nan 0.000 0.264 108 P C -0.028 177.138 177.300 -0.224 0.000 1.183 108 P CA 0.024 62.930 63.100 -0.325 0.000 0.763 108 P CB 0.576 31.976 31.700 -0.500 0.000 0.807 109 K N 4.037 124.358 120.400 -0.132 0.000 2.077 109 K HA -0.268 4.060 4.320 0.013 0.000 0.213 109 K C 1.234 177.790 176.600 -0.074 0.000 1.051 109 K CA 1.700 57.936 56.287 -0.085 0.000 0.929 109 K CB -0.375 32.092 32.500 -0.056 0.000 0.715 109 K HN 0.262 nan 8.250 nan 0.000 0.451 110 K N 0.487 120.840 120.400 -0.079 0.000 2.097 110 K HA -0.062 4.265 4.320 0.013 0.000 0.206 110 K C 2.426 179.004 176.600 -0.037 0.000 1.049 110 K CA 1.238 57.497 56.287 -0.045 0.000 0.933 110 K CB -0.242 32.239 32.500 -0.031 0.000 0.717 110 K HN 0.367 nan 8.250 nan 0.000 0.442 111 A N 1.624 124.386 122.820 -0.096 0.000 1.930 111 A HA -0.166 4.162 4.320 0.013 0.000 0.217 111 A C 2.105 179.689 177.584 -0.001 0.000 1.175 111 A CA 1.419 53.426 52.037 -0.050 0.000 0.627 111 A CB -0.342 18.498 19.000 -0.266 0.000 0.815 111 A HN 0.089 nan 8.150 nan 0.000 0.443 112 R N 0.593 121.065 120.500 -0.046 0.000 2.092 112 R HA -0.073 4.274 4.340 0.013 0.000 0.231 112 R C 1.738 178.042 176.300 0.006 0.000 1.119 112 R CA 2.036 58.129 56.100 -0.011 0.000 0.970 112 R CB -0.766 29.515 30.300 -0.032 0.000 0.864 112 R HN 0.692 nan 8.270 nan 0.000 0.440 113 E N -0.378 119.821 120.200 -0.002 0.000 2.106 113 E HA -0.124 4.234 4.350 0.013 0.000 0.192 113 E C 2.165 178.779 176.600 0.024 0.000 0.984 113 E CA 1.066 57.470 56.400 0.007 0.000 0.806 113 E CB -0.066 29.634 29.700 0.001 0.000 0.750 113 E HN 0.290 nan 8.360 nan 0.000 0.458 114 R N -0.106 120.418 120.500 0.040 0.000 2.090 114 R HA -0.033 4.315 4.340 0.013 0.000 0.228 114 R C 2.263 178.609 176.300 0.077 0.000 1.110 114 R CA 0.891 57.030 56.100 0.065 0.000 0.973 114 R CB -0.169 30.185 30.300 0.091 0.000 0.869 114 R HN 0.134 nan 8.270 nan 0.000 0.440 115 M N 1.429 121.077 119.600 0.081 0.000 2.117 115 M HA -0.133 4.354 4.480 0.013 0.000 0.262 115 M C 1.023 177.356 176.300 0.056 0.000 1.065 115 M CA 1.740 57.093 55.300 0.088 0.000 1.114 115 M CB -0.281 32.375 32.600 0.094 0.000 1.361 115 M HN -0.077 nan 8.290 nan 0.000 0.408 116 D N 0.015 120.436 120.400 0.035 0.000 2.144 116 D HA -0.064 4.584 4.640 0.013 0.000 0.199 116 D C 1.953 178.253 176.300 -0.000 0.000 0.984 116 D CA 1.670 55.679 54.000 0.014 0.000 0.834 116 D CB -0.332 40.473 40.800 0.008 0.000 0.955 116 D HN 0.487 nan 8.370 nan 0.000 0.465 117 A N 0.853 123.678 122.820 0.008 0.000 1.898 117 A HA -0.184 4.144 4.320 0.013 0.000 0.216 117 A C 2.065 179.631 177.584 -0.030 0.000 1.181 117 A CA 1.389 53.423 52.037 -0.006 0.000 0.620 117 A CB -0.436 18.572 19.000 0.015 0.000 0.819 117 A HN 0.195 nan 8.150 nan 0.000 0.442 118 E N -0.182 120.019 120.200 0.001 0.000 2.107 118 E HA -0.047 4.310 4.350 0.013 0.000 0.191 118 E C 1.824 178.351 176.600 -0.122 0.000 0.982 118 E CA 0.751 57.143 56.400 -0.013 0.000 0.809 118 E CB -0.233 29.545 29.700 0.129 0.000 0.756 118 E HN 0.590 nan 8.360 nan 0.000 0.459 119 L N 0.560 121.754 121.223 -0.048 0.000 2.191 119 L HA -0.134 4.214 4.340 0.013 0.000 0.212 119 L C 2.358 179.153 176.870 -0.125 0.000 1.103 119 L CA 0.652 55.458 54.840 -0.057 0.000 0.769 119 L CB -0.321 41.735 42.059 -0.006 0.000 0.908 119 L HN 0.155 nan 8.230 nan 0.000 0.438 120 A N -0.949 121.791 122.820 -0.133 0.000 2.172 120 A HA -0.153 4.175 4.320 0.013 0.000 0.216 120 A C 2.037 179.492 177.584 -0.215 0.000 1.154 120 A CA 0.933 52.890 52.037 -0.133 0.000 0.701 120 A CB -0.221 18.725 19.000 -0.091 0.000 0.789 120 A HN 0.490 nan 8.150 nan 0.000 0.465 121 Q N -0.531 119.024 119.800 -0.410 0.000 2.319 121 Q HA 0.159 4.506 4.340 0.013 0.000 0.202 121 Q C -0.349 175.290 176.000 -0.602 0.000 0.896 121 Q CA -0.232 55.209 55.803 -0.603 0.000 0.942 121 Q CB 0.428 28.526 28.738 -1.068 0.000 1.083 121 Q HN 0.405 nan 8.270 nan 0.000 0.510 122 V N 2.522 122.208 119.914 -0.381 0.000 2.585 122 V HA -0.002 4.126 4.120 0.013 0.000 0.296 122 V C 0.238 176.322 176.094 -0.016 0.000 1.035 122 V CA 0.383 62.621 62.300 -0.103 0.000 1.084 122 V CB -0.005 31.813 31.823 -0.007 0.000 0.953 122 V HN 0.590 nan 8.190 nan 0.000 0.483 123 N N 0.000 118.741 118.700 0.069 0.000 1.763 123 N HA 0.000 4.748 4.740 0.013 0.000 0.220 123 N CA 0.000 53.086 53.050 0.059 0.000 0.885 123 N CB 0.000 38.508 38.487 0.035 0.000 1.341 123 N HN 0.000 nan 8.380 nan 0.000 0.667