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 1b49_1_C DATA FIRST_RESID 1 DATA SEQUENCE MISDSMTVEE IRLHLGLALK EKDFVVDKTG VKTIEIIGAS FVADEPFIFG DATA SEQUENCE ALNDEYIQRE LEWYKSKSLF VKDIPGETPK IWQQVASSKG EINSNYGWAI DATA SEQUENCE WSEDNYAQYD MCLAELGQNP DSRRGIMIYT RPSMQFDYNK DGMSDFMCTN DATA SEQUENCE TVQYLIRDKK INAVVNMRSN DVVFGFRNDY AWQKYVLDKL VSDLNAGDST DATA SEQUENCE RQYKAGSIIW NVGSLHVYSR HFYLVDHWWK TGETHISKKD Y 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.296 176.300 -0.007 0.000 1.140 1 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 2 I N 2.829 123.396 120.570 -0.004 0.000 2.441 2 I HA 0.249 4.431 4.170 0.020 0.000 0.287 2 I C 0.798 176.914 176.117 -0.001 0.000 1.049 2 I CA 0.580 61.877 61.300 -0.005 0.000 1.381 2 I CB 1.611 39.611 38.000 -0.000 0.000 1.409 2 I HN 0.646 nan 8.210 nan 0.000 0.523 3 S N 3.639 119.336 115.700 -0.005 0.000 2.566 3 S HA -0.037 4.445 4.470 0.020 0.000 0.280 3 S C 0.321 174.926 174.600 0.008 0.000 1.343 3 S CA -0.287 57.913 58.200 -0.001 0.000 1.036 3 S CB 0.092 63.289 63.200 -0.006 0.000 0.866 3 S HN 0.531 nan 8.310 nan 0.000 0.526 4 D N 3.128 123.535 120.400 0.011 0.000 2.608 4 D HA 0.211 4.863 4.640 0.020 0.000 0.224 4 D C -0.266 176.049 176.300 0.025 0.000 1.123 4 D CA 0.193 54.203 54.000 0.017 0.000 1.030 4 D CB -0.046 40.763 40.800 0.014 0.000 1.093 4 D HN 0.328 nan 8.370 nan 0.000 0.497 5 S N 0.856 116.577 115.700 0.034 0.000 2.652 5 S HA 0.324 4.806 4.470 0.020 0.000 0.270 5 S C 0.943 175.584 174.600 0.068 0.000 1.243 5 S CA -0.687 57.545 58.200 0.052 0.000 0.999 5 S CB 1.261 64.498 63.200 0.063 0.000 0.973 5 S HN 0.323 nan 8.310 nan 0.000 0.544 6 M N 1.957 121.608 119.600 0.085 0.000 2.228 6 M HA 0.078 4.570 4.480 0.020 0.000 0.303 6 M C 0.898 177.258 176.300 0.100 0.000 1.099 6 M CA 0.173 55.523 55.300 0.082 0.000 1.171 6 M CB -0.250 32.393 32.600 0.072 0.000 1.412 6 M HN 0.792 nan 8.290 nan 0.000 0.447 7 T N -2.045 112.530 114.554 0.035 0.000 2.937 7 T HA 0.379 4.740 4.350 0.020 0.000 0.283 7 T C 0.917 175.540 174.700 -0.127 0.000 1.012 7 T CA -1.150 60.952 62.100 0.004 0.000 0.997 7 T CB 1.097 69.950 68.868 -0.024 0.000 1.136 7 T HN 0.388 nan 8.240 nan 0.000 0.551 8 V N 0.880 120.670 119.914 -0.206 0.000 2.490 8 V HA -0.102 4.030 4.120 0.020 0.000 0.250 8 V C 2.912 178.723 176.094 -0.472 0.000 1.061 8 V CA 1.712 63.730 62.300 -0.471 0.000 1.064 8 V CB -0.898 30.621 31.823 -0.506 0.000 0.670 8 V HN 0.844 nan 8.190 nan 0.000 0.461 9 E N 0.262 120.284 120.200 -0.298 0.000 2.077 9 E HA -0.216 4.146 4.350 0.020 0.000 0.193 9 E C 2.259 178.757 176.600 -0.171 0.000 0.989 9 E CA 1.381 57.651 56.400 -0.217 0.000 0.800 9 E CB -0.100 29.552 29.700 -0.082 0.000 0.746 9 E HN 0.714 nan 8.360 nan 0.000 0.452 10 E N 0.115 120.239 120.200 -0.128 0.000 2.106 10 E HA -0.119 4.242 4.350 0.020 0.000 0.192 10 E C 2.163 178.736 176.600 -0.046 0.000 0.984 10 E CA 0.395 56.764 56.400 -0.052 0.000 0.806 10 E CB 0.002 29.723 29.700 0.035 0.000 0.750 10 E HN 0.197 nan 8.360 nan 0.000 0.458 11 I N 1.321 121.757 120.570 -0.224 0.000 2.208 11 I HA -0.271 3.911 4.170 0.020 0.000 0.245 11 I C 2.343 178.257 176.117 -0.338 0.000 1.097 11 I CA 1.424 62.518 61.300 -0.343 0.000 1.363 11 I CB -0.839 36.676 38.000 -0.807 0.000 1.051 11 I HN 0.122 nan 8.210 nan 0.000 0.413 12 R N 0.187 120.378 120.500 -0.514 0.000 2.083 12 R HA -0.210 4.142 4.340 0.020 0.000 0.237 12 R C 2.299 178.432 176.300 -0.279 0.000 1.137 12 R CA 1.298 56.988 56.100 -0.683 0.000 0.951 12 R CB -0.628 28.869 30.300 -1.338 0.000 0.851 12 R HN 0.213 nan 8.270 nan 0.000 0.434 13 L N 0.277 121.473 121.223 -0.045 0.000 2.012 13 L HA -0.223 4.129 4.340 0.020 0.000 0.210 13 L C 1.884 178.760 176.870 0.012 0.000 1.073 13 L CA 1.983 56.962 54.840 0.231 0.000 0.748 13 L CB -0.396 41.697 42.059 0.057 0.000 0.891 13 L HN 0.202 nan 8.230 nan 0.000 0.431 14 H N -1.454 117.621 119.070 0.009 0.000 2.423 14 H HA -0.064 4.495 4.556 0.005 0.000 0.297 14 H C 2.144 177.409 175.328 -0.104 0.000 1.075 14 H CA 1.678 57.695 56.048 -0.052 0.000 1.342 14 H CB -0.058 29.655 29.762 -0.082 0.000 1.395 14 H HN 0.300 nan 8.280 nan 0.000 0.530 15 L N -0.641 120.580 121.223 -0.003 0.000 2.109 15 L HA -0.046 4.306 4.340 0.020 0.000 0.207 15 L C 2.732 179.508 176.870 -0.155 0.000 1.086 15 L CA 0.915 55.720 54.840 -0.059 0.000 0.760 15 L CB -0.464 41.600 42.059 0.010 0.000 0.910 15 L HN 0.388 nan 8.230 nan 0.000 0.437 16 G N 0.074 108.807 108.800 -0.111 0.000 2.421 16 G HA2 -0.228 3.744 3.960 0.020 0.000 0.216 16 G HA3 -0.228 3.744 3.960 0.020 0.000 0.216 16 G C 1.500 175.843 174.900 -0.929 0.000 1.171 16 G CA 0.333 45.167 45.100 -0.444 0.000 0.775 16 G HN 0.079 nan 8.290 nan 0.000 0.543 17 L N 1.487 122.329 121.223 -0.636 0.000 2.042 17 L HA -0.005 4.347 4.340 0.020 0.000 0.210 17 L C 3.301 179.950 176.870 -0.367 0.000 1.076 17 L CA 1.691 56.254 54.840 -0.461 0.000 0.749 17 L CB -1.327 40.627 42.059 -0.175 0.000 0.893 17 L HN 0.321 nan 8.230 nan 0.000 0.432 18 A N -1.053 121.593 122.820 -0.290 0.000 1.940 18 A HA -0.216 4.116 4.320 0.020 0.000 0.219 18 A C 2.293 179.635 177.584 -0.403 0.000 1.176 18 A CA 1.831 53.700 52.037 -0.281 0.000 0.631 18 A CB -0.712 18.167 19.000 -0.203 0.000 0.814 18 A HN 0.366 nan 8.150 nan 0.000 0.446 19 L N -0.128 120.828 121.223 -0.444 0.000 2.109 19 L HA -0.026 4.326 4.340 0.020 0.000 0.207 19 L C 2.257 178.868 176.870 -0.430 0.000 1.086 19 L CA 2.320 56.875 54.840 -0.474 0.000 0.760 19 L CB -0.471 41.311 42.059 -0.462 0.000 0.910 19 L HN 0.439 nan 8.230 nan 0.000 0.437 20 K N -0.184 119.922 120.400 -0.490 0.000 2.211 20 K HA -0.192 4.140 4.320 0.020 0.000 0.204 20 K C 0.969 177.412 176.600 -0.262 0.000 1.047 20 K CA 1.812 57.871 56.287 -0.380 0.000 0.935 20 K CB 0.038 32.261 32.500 -0.462 0.000 0.728 20 K HN 0.504 nan 8.250 nan 0.000 0.452 21 E N -0.030 119.982 120.200 -0.313 0.000 2.548 21 E HA 0.057 4.418 4.350 0.020 0.000 0.206 21 E C -0.799 175.574 176.600 -0.378 0.000 1.005 21 E CA -0.169 56.072 56.400 -0.267 0.000 0.951 21 E CB 0.690 30.261 29.700 -0.215 0.000 1.035 21 E HN 0.084 nan 8.360 nan 0.000 0.470 22 K N 1.325 121.365 120.400 -0.599 0.000 3.077 22 K HA -0.184 4.148 4.320 0.020 0.000 0.264 22 K C -0.519 175.418 176.600 -1.104 0.000 1.008 22 K CA 0.554 56.161 56.287 -1.132 0.000 0.740 22 K CB -1.142 31.058 32.500 -0.501 0.000 1.273 22 K HN 0.103 nan 8.250 nan 0.000 0.477 23 D N 0.802 120.701 120.400 -0.834 0.000 2.688 23 D HA 0.060 4.712 4.640 0.020 0.000 0.228 23 D C -0.539 175.554 176.300 -0.345 0.000 1.116 23 D CA -0.053 53.673 54.000 -0.456 0.000 1.023 23 D CB -0.210 40.418 40.800 -0.286 0.000 1.100 23 D HN 0.040 nan 8.370 nan 0.000 0.487 24 F N 0.217 120.142 119.950 -0.042 0.000 2.378 24 F HA 0.459 4.999 4.527 0.021 0.000 0.325 24 F C 0.725 176.529 175.800 0.006 0.000 1.097 24 F CA -1.042 56.959 58.000 0.001 0.000 1.079 24 F CB 1.167 40.194 39.000 0.045 0.000 1.240 24 F HN -0.199 nan 8.300 nan 0.000 0.519 25 V N 1.640 121.696 119.914 0.237 0.000 2.841 25 V HA 0.371 4.502 4.120 0.020 0.000 0.310 25 V C -0.820 175.324 176.094 0.083 0.000 1.090 25 V CA -1.015 61.351 62.300 0.110 0.000 0.930 25 V CB 2.124 33.976 31.823 0.048 0.000 1.014 25 V HN 0.444 nan 8.190 nan 0.000 0.425 26 V N 3.157 123.101 119.914 0.050 0.000 2.322 26 V HA 0.155 4.286 4.120 0.020 0.000 0.258 26 V C 0.369 176.470 176.094 0.012 0.000 1.074 26 V CA -0.128 62.191 62.300 0.031 0.000 0.909 26 V CB 0.632 32.471 31.823 0.027 0.000 1.090 26 V HN 1.049 nan 8.190 nan 0.000 0.486 27 D N 3.918 124.326 120.400 0.014 0.000 2.364 27 D HA -0.017 4.635 4.640 0.020 0.000 0.236 27 D C 1.557 177.871 176.300 0.023 0.000 1.221 27 D CA 0.084 54.093 54.000 0.014 0.000 0.891 27 D CB 0.820 41.673 40.800 0.089 0.000 1.190 27 D HN 0.606 nan 8.370 nan 0.000 0.449 28 K N -0.368 120.045 120.400 0.023 0.000 2.280 28 K HA -0.150 4.181 4.320 0.020 0.000 0.202 28 K C 1.458 178.071 176.600 0.023 0.000 1.047 28 K CA 1.596 57.895 56.287 0.020 0.000 0.942 28 K CB -0.531 31.981 32.500 0.021 0.000 0.739 28 K HN 0.541 nan 8.250 nan 0.000 0.457 29 T N -2.083 112.486 114.554 0.025 0.000 2.809 29 T HA 0.139 4.501 4.350 0.020 0.000 0.260 29 T C 1.648 176.351 174.700 0.004 0.000 1.039 29 T CA 0.832 62.937 62.100 0.008 0.000 1.141 29 T CB -0.048 68.814 68.868 -0.009 0.000 0.869 29 T HN 0.482 nan 8.240 nan 0.000 0.437 30 G N 0.198 109.003 108.800 0.008 0.000 2.789 30 G HA2 0.107 4.079 3.960 0.020 0.000 0.218 30 G HA3 0.107 4.079 3.960 0.020 0.000 0.218 30 G C -0.241 174.657 174.900 -0.005 0.000 0.980 30 G CA -0.122 44.979 45.100 0.001 0.000 0.848 30 G HN 0.641 nan 8.290 nan 0.000 0.591 31 V N 1.136 121.054 119.914 0.006 0.000 2.612 31 V HA 0.649 4.781 4.120 0.020 0.000 0.301 31 V C 0.463 176.563 176.094 0.011 0.000 1.046 31 V CA -0.842 61.453 62.300 -0.008 0.000 0.946 31 V CB 1.360 33.177 31.823 -0.010 0.000 1.003 31 V HN 0.240 nan 8.190 nan 0.000 0.459 32 K N 3.344 123.718 120.400 -0.044 0.000 2.382 32 K HA 0.372 4.704 4.320 0.020 0.000 0.275 32 K C -0.081 176.574 176.600 0.092 0.000 1.009 32 K CA 0.266 56.550 56.287 -0.005 0.000 0.970 32 K CB 0.718 33.124 32.500 -0.157 0.000 0.934 32 K HN 0.918 nan 8.250 nan 0.000 0.479 33 T N -0.471 114.203 114.554 0.200 0.000 2.909 33 T HA 0.567 4.928 4.350 0.020 0.000 0.299 33 T C -0.009 174.907 174.700 0.360 0.000 1.073 33 T CA -1.109 61.143 62.100 0.252 0.000 0.999 33 T CB 0.768 69.598 68.868 -0.063 0.000 1.098 33 T HN 0.545 nan 8.240 nan 0.000 0.477 34 I N -0.706 120.071 120.570 0.345 0.000 2.664 34 I HA 0.851 5.033 4.170 0.020 0.000 0.308 34 I C -0.240 175.928 176.117 0.084 0.000 0.984 34 I CA -0.796 60.576 61.300 0.121 0.000 1.213 34 I CB 1.560 39.512 38.000 -0.079 0.000 1.379 34 I HN 0.941 nan 8.210 nan 0.000 0.501 35 E N 3.913 124.129 120.200 0.027 0.000 2.354 35 E HA 0.522 4.883 4.350 0.020 0.000 0.283 35 E C -1.926 174.674 176.600 0.001 0.000 0.938 35 E CA -0.697 55.727 56.400 0.041 0.000 0.777 35 E CB 2.599 32.325 29.700 0.044 0.000 1.222 35 E HN 0.720 nan 8.360 nan 0.000 0.423 36 I N 4.803 125.377 120.570 0.006 0.000 2.382 36 I HA 0.338 4.520 4.170 0.020 0.000 0.286 36 I C -0.222 175.899 176.117 0.008 0.000 1.002 36 I CA -0.923 60.366 61.300 -0.017 0.000 1.135 36 I CB 1.166 39.139 38.000 -0.045 0.000 1.288 36 I HN 0.409 nan 8.210 nan 0.000 0.448 37 I N 4.890 125.456 120.570 -0.006 0.000 2.428 37 I HA 0.235 4.416 4.170 0.020 0.000 0.289 37 I C 1.337 177.453 176.117 -0.003 0.000 1.019 37 I CA 0.052 61.353 61.300 0.001 0.000 1.351 37 I CB 0.718 38.711 38.000 -0.011 0.000 1.412 37 I HN 0.921 nan 8.210 nan 0.000 0.513 38 G N 4.917 113.721 108.800 0.008 0.000 2.305 38 G HA2 -0.176 3.796 3.960 0.020 0.000 0.287 38 G HA3 -0.176 3.796 3.960 0.020 0.000 0.287 38 G C 0.539 175.451 174.900 0.020 0.000 1.036 38 G CA 0.271 45.373 45.100 0.003 0.000 0.887 38 G HN 1.073 nan 8.290 nan 0.000 0.505 39 A N -0.433 122.422 122.820 0.059 0.000 2.511 39 A HA 0.660 4.992 4.320 0.020 0.000 0.242 39 A C 0.832 178.520 177.584 0.172 0.000 1.069 39 A CA 1.100 53.213 52.037 0.126 0.000 0.763 39 A CB 0.732 19.853 19.000 0.201 0.000 1.001 39 A HN 1.767 nan 8.150 nan 0.000 0.498 40 S N 1.905 117.725 115.700 0.201 0.000 2.720 40 S HA 0.725 5.207 4.470 0.020 0.000 0.278 40 S C -0.972 173.781 174.600 0.254 0.000 1.172 40 S CA -0.613 57.673 58.200 0.144 0.000 1.019 40 S CB 0.100 63.325 63.200 0.041 0.000 1.049 40 S HN 1.377 nan 8.310 nan 0.000 0.483 41 F N 1.807 121.792 119.950 0.058 0.000 2.668 41 F HA 0.759 5.294 4.527 0.014 0.000 0.309 41 F C -1.232 174.616 175.800 0.079 0.000 1.117 41 F CA -1.317 56.699 58.000 0.028 0.000 0.951 41 F CB 0.626 39.600 39.000 -0.044 0.000 1.323 41 F HN 0.168 nan 8.300 nan 0.000 0.451 42 V N 2.288 122.311 119.914 0.181 0.000 2.508 42 V HA 0.484 4.616 4.120 0.020 0.000 0.281 42 V C 0.693 176.901 176.094 0.190 0.000 1.041 42 V CA -0.150 62.221 62.300 0.118 0.000 1.016 42 V CB 0.679 32.560 31.823 0.098 0.000 0.984 42 V HN 1.040 nan 8.190 nan 0.000 0.478 43 A N 4.038 126.953 122.820 0.159 0.000 2.915 43 A HA 0.278 4.610 4.320 0.020 0.000 0.292 43 A C 0.920 178.574 177.584 0.116 0.000 1.632 43 A CA -0.246 51.914 52.037 0.204 0.000 1.337 43 A CB -0.487 18.711 19.000 0.331 0.000 1.111 43 A HN 0.938 nan 8.150 nan 0.000 0.569 44 D N 0.640 121.059 120.400 0.033 0.000 2.369 44 D HA 0.071 4.722 4.640 0.020 0.000 0.211 44 D C 0.108 176.351 176.300 -0.096 0.000 1.077 44 D CA 0.289 54.288 54.000 -0.001 0.000 0.842 44 D CB 0.350 41.157 40.800 0.011 0.000 0.947 44 D HN 0.597 nan 8.370 nan 0.000 0.509 45 E N 0.092 120.162 120.200 -0.218 0.000 2.367 45 E HA 0.273 4.635 4.350 0.020 0.000 0.273 45 E C -2.270 174.043 176.600 -0.478 0.000 0.903 45 E CA -1.953 54.259 56.400 -0.313 0.000 0.764 45 E CB 2.833 32.265 29.700 -0.446 0.000 1.252 45 E HN -0.165 nan 8.360 nan 0.000 0.446 46 P HA 0.095 nan 4.420 nan 0.000 0.257 46 P C -0.697 176.617 177.300 0.024 0.000 1.281 46 P CA 0.396 63.241 63.100 -0.425 0.000 0.826 46 P CB -0.102 31.630 31.700 0.053 0.000 1.237 47 F N -3.281 116.664 119.950 -0.009 0.000 2.741 47 F HA 0.462 5.005 4.527 0.026 0.000 0.311 47 F C 0.179 175.919 175.800 -0.100 0.000 1.149 47 F CA -1.246 56.816 58.000 0.103 0.000 0.930 47 F CB -0.116 38.900 39.000 0.026 0.000 1.312 47 F HN -0.389 nan 8.300 nan 0.000 0.450 48 I N -0.410 119.967 120.570 -0.321 0.000 3.196 48 I HA 0.283 4.465 4.170 0.020 0.000 0.248 48 I C -0.498 175.103 176.117 -0.860 0.000 1.105 48 I CA 0.293 61.106 61.300 -0.813 0.000 1.482 48 I CB 0.228 37.717 38.000 -0.852 0.000 1.400 48 I HN 0.344 nan 8.210 nan 0.000 0.464 49 F N 0.334 120.262 119.950 -0.036 0.000 2.593 49 F HA 0.698 5.237 4.527 0.020 0.000 0.320 49 F C 0.651 176.540 175.800 0.148 0.000 1.060 49 F CA -0.669 57.366 58.000 0.058 0.000 0.940 49 F CB 1.360 40.301 39.000 -0.099 0.000 1.268 49 F HN 0.227 nan 8.300 nan 0.000 0.475 50 G N 0.348 109.371 108.800 0.371 0.000 2.610 50 G HA2 0.440 4.412 3.960 0.020 0.000 0.304 50 G HA3 0.440 4.412 3.960 0.020 0.000 0.304 50 G C -1.640 173.222 174.900 -0.063 0.000 1.309 50 G CA -0.526 44.710 45.100 0.227 0.000 0.906 50 G HN 1.284 nan 8.290 nan 0.000 0.521 51 A N -0.987 121.683 122.820 -0.249 0.000 2.354 51 A HA 0.859 5.191 4.320 0.020 0.000 0.321 51 A C 0.051 177.484 177.584 -0.251 0.000 1.125 51 A CA -0.613 51.139 52.037 -0.476 0.000 0.799 51 A CB 1.228 19.807 19.000 -0.703 0.000 1.293 51 A HN 1.337 nan 8.150 nan 0.000 0.452 52 L N 1.595 122.655 121.223 -0.271 0.000 2.313 52 L HA 0.259 4.611 4.340 0.020 0.000 0.282 52 L C 0.489 177.349 176.870 -0.017 0.000 1.092 52 L CA -0.030 54.755 54.840 -0.091 0.000 0.831 52 L CB 0.623 42.632 42.059 -0.083 0.000 1.159 52 L HN 0.841 nan 8.230 nan 0.000 0.442 53 N N 2.106 120.846 118.700 0.066 0.000 2.817 53 N HA 0.083 4.835 4.740 0.020 0.000 0.234 53 N C 0.149 175.734 175.510 0.126 0.000 1.066 53 N CA -0.493 52.614 53.050 0.095 0.000 0.926 53 N CB 0.657 39.223 38.487 0.130 0.000 1.176 53 N HN 0.568 nan 8.380 nan 0.000 0.506 54 D N 1.247 121.699 120.400 0.087 0.000 2.219 54 D HA -0.198 4.454 4.640 0.020 0.000 0.205 54 D C 1.596 177.938 176.300 0.069 0.000 0.970 54 D CA 0.816 54.867 54.000 0.085 0.000 0.851 54 D CB 0.286 41.127 40.800 0.069 0.000 0.943 54 D HN 0.700 nan 8.370 nan 0.000 0.488 55 E N 0.351 120.593 120.200 0.070 0.000 2.072 55 E HA -0.208 4.153 4.350 0.020 0.000 0.191 55 E C 2.030 178.648 176.600 0.030 0.000 0.985 55 E CA 0.665 57.094 56.400 0.048 0.000 0.801 55 E CB -0.318 29.415 29.700 0.055 0.000 0.750 55 E HN 0.322 nan 8.360 nan 0.000 0.452 56 Y N 1.278 121.583 120.300 0.009 0.000 2.163 56 Y HA -0.122 4.440 4.550 0.019 0.000 0.288 56 Y C 2.312 178.220 175.900 0.012 0.000 1.136 56 Y CA 1.779 59.879 58.100 0.000 0.000 1.147 56 Y CB -0.394 38.064 38.460 -0.002 0.000 0.987 56 Y HN -0.022 nan 8.280 nan 0.000 0.509 57 I N 0.149 120.648 120.570 -0.118 0.000 2.264 57 I HA -0.306 3.876 4.170 0.020 0.000 0.248 57 I C 2.388 178.417 176.117 -0.147 0.000 1.111 57 I CA 1.653 62.893 61.300 -0.100 0.000 1.382 57 I CB -0.383 37.681 38.000 0.105 0.000 1.060 57 I HN 0.254 nan 8.210 nan 0.000 0.418 58 Q N 1.177 120.916 119.800 -0.101 0.000 2.167 58 Q HA -0.157 4.195 4.340 0.020 0.000 0.202 58 Q C 2.155 178.068 176.000 -0.145 0.000 0.970 58 Q CA 1.643 57.397 55.803 -0.083 0.000 0.855 58 Q CB -0.086 28.634 28.738 -0.029 0.000 0.911 58 Q HN 0.358 nan 8.270 nan 0.000 0.438 59 R N -0.318 120.046 120.500 -0.227 0.000 2.073 59 R HA -0.070 4.282 4.340 0.020 0.000 0.229 59 R C 2.247 178.353 176.300 -0.322 0.000 1.120 59 R CA 1.385 57.334 56.100 -0.251 0.000 0.967 59 R CB -0.195 29.939 30.300 -0.275 0.000 0.862 59 R HN 0.377 nan 8.270 nan 0.000 0.436 60 E N 0.692 120.590 120.200 -0.503 0.000 2.150 60 E HA -0.185 4.177 4.350 0.020 0.000 0.193 60 E C 1.840 178.087 176.600 -0.588 0.000 0.985 60 E CA 0.635 56.711 56.400 -0.539 0.000 0.814 60 E CB 0.076 29.435 29.700 -0.568 0.000 0.752 60 E HN 0.104 nan 8.360 nan 0.000 0.466 61 L N 1.272 122.299 121.223 -0.328 0.000 2.017 61 L HA -0.177 4.175 4.340 0.020 0.000 0.208 61 L C 2.037 178.876 176.870 -0.052 0.000 1.073 61 L CA 1.798 56.549 54.840 -0.148 0.000 0.745 61 L CB -0.269 41.725 42.059 -0.109 0.000 0.894 61 L HN 0.030 nan 8.230 nan 0.000 0.432 62 E N -0.920 119.247 120.200 -0.056 0.000 2.110 62 E HA -0.273 4.089 4.350 0.020 0.000 0.193 62 E C 1.847 178.495 176.600 0.079 0.000 0.988 62 E CA 1.389 57.796 56.400 0.012 0.000 0.804 62 E CB -0.614 29.081 29.700 -0.009 0.000 0.745 62 E HN 0.724 nan 8.360 nan 0.000 0.458 63 W N 0.902 122.082 121.300 -0.200 0.000 2.358 63 W HA -0.227 4.445 4.660 0.019 0.000 0.303 63 W C 1.840 178.342 176.519 -0.029 0.000 1.208 63 W CA 1.262 58.494 57.345 -0.188 0.000 1.274 63 W CB -0.654 28.587 29.460 -0.365 0.000 1.138 63 W HN 0.061 nan 8.180 nan 0.000 0.515 64 Y N 0.819 121.043 120.300 -0.126 0.000 2.224 64 Y HA -0.170 4.391 4.550 0.019 0.000 0.289 64 Y C 2.367 178.328 175.900 0.102 0.000 1.146 64 Y CA 1.486 59.437 58.100 -0.248 0.000 1.182 64 Y CB -1.236 37.017 38.460 -0.345 0.000 0.983 64 Y HN 0.025 nan 8.280 nan 0.000 0.524 65 K N -0.117 120.485 120.400 0.337 0.000 2.148 65 K HA -0.116 4.215 4.320 0.020 0.000 0.204 65 K C 2.220 178.881 176.600 0.102 0.000 1.050 65 K CA 1.439 57.865 56.287 0.231 0.000 0.942 65 K CB -0.243 32.308 32.500 0.085 0.000 0.724 65 K HN 0.350 nan 8.250 nan 0.000 0.446 66 S N 0.784 116.531 115.700 0.079 0.000 2.453 66 S HA -0.077 4.404 4.470 0.020 0.000 0.231 66 S C 0.579 175.213 174.600 0.057 0.000 1.005 66 S CA 0.636 58.870 58.200 0.057 0.000 0.949 66 S CB -0.183 63.068 63.200 0.084 0.000 0.774 66 S HN 0.244 nan 8.310 nan 0.000 0.510 67 K N 0.470 120.891 120.400 0.036 0.000 3.230 67 K HA -0.139 4.193 4.320 0.020 0.000 0.285 67 K C -0.100 176.523 176.600 0.039 0.000 1.196 67 K CA 0.742 57.077 56.287 0.080 0.000 0.838 67 K CB -2.437 30.170 32.500 0.180 0.000 1.262 67 K HN 0.486 nan 8.250 nan 0.000 0.492 68 S N 0.543 116.178 115.700 -0.109 0.000 2.513 68 S HA 0.402 4.884 4.470 0.020 0.000 0.276 68 S C 0.923 175.438 174.600 -0.142 0.000 1.254 68 S CA -0.784 57.424 58.200 0.014 0.000 1.053 68 S CB 0.741 64.062 63.200 0.201 0.000 0.958 68 S HN 0.325 nan 8.310 nan 0.000 0.491 69 L N 4.233 125.356 121.223 -0.167 0.000 2.629 69 L HA 0.335 4.686 4.340 0.020 0.000 0.230 69 L C -0.812 175.734 176.870 -0.541 0.000 1.151 69 L CA -0.027 54.548 54.840 -0.440 0.000 0.924 69 L CB -0.253 41.405 42.059 -0.669 0.000 1.137 69 L HN 0.536 nan 8.230 nan 0.000 0.457 70 F N -1.099 118.930 119.950 0.131 0.000 2.444 70 F HA 0.183 4.722 4.527 0.020 0.000 0.342 70 F C 1.161 177.052 175.800 0.150 0.000 1.121 70 F CA -0.828 57.242 58.000 0.117 0.000 0.997 70 F CB 1.456 40.490 39.000 0.058 0.000 1.130 70 F HN -0.264 nan 8.300 nan 0.000 0.454 71 V N 0.442 120.408 119.914 0.088 0.000 3.141 71 V HA -0.115 4.017 4.120 0.020 0.000 0.265 71 V C 1.928 177.864 176.094 -0.263 0.000 1.126 71 V CA 1.445 63.583 62.300 -0.269 0.000 1.141 71 V CB -0.665 31.032 31.823 -0.210 0.000 0.743 71 V HN 0.888 nan 8.190 nan 0.000 0.492 72 K N 0.320 120.698 120.400 -0.037 0.000 2.283 72 K HA -0.131 4.201 4.320 0.020 0.000 0.202 72 K C 1.361 177.918 176.600 -0.072 0.000 1.048 72 K CA 1.364 57.621 56.287 -0.049 0.000 0.948 72 K CB -0.100 32.407 32.500 0.012 0.000 0.742 72 K HN 0.491 nan 8.250 nan 0.000 0.458 73 D N 0.800 121.194 120.400 -0.010 0.000 2.363 73 D HA 0.012 4.664 4.640 0.020 0.000 0.226 73 D C 0.261 176.521 176.300 -0.067 0.000 1.020 73 D CA 0.367 54.397 54.000 0.049 0.000 0.892 73 D CB 0.054 41.000 40.800 0.245 0.000 0.900 73 D HN 0.251 nan 8.370 nan 0.000 0.531 74 I N 2.323 122.611 120.570 -0.470 0.000 2.598 74 I HA 0.021 4.203 4.170 0.020 0.000 0.284 74 I C -1.978 173.983 176.117 -0.260 0.000 1.140 74 I CA -1.534 59.413 61.300 -0.587 0.000 1.420 74 I CB 0.374 37.840 38.000 -0.890 0.000 1.387 74 I HN -0.368 nan 8.210 nan 0.000 0.553 75 P HA 0.052 nan 4.420 nan 0.000 0.262 75 P C 0.495 177.737 177.300 -0.097 0.000 1.182 75 P CA 0.813 63.854 63.100 -0.099 0.000 0.761 75 P CB 0.492 32.146 31.700 -0.076 0.000 0.795 76 G N 2.764 111.523 108.800 -0.067 0.000 2.553 76 G HA2 -0.254 3.718 3.960 0.020 0.000 0.242 76 G HA3 -0.254 3.718 3.960 0.020 0.000 0.242 76 G C -0.380 174.485 174.900 -0.057 0.000 1.277 76 G CA -0.292 44.778 45.100 -0.051 0.000 0.910 76 G HN 0.680 nan 8.290 nan 0.000 0.576 77 E N 0.536 120.713 120.200 -0.039 0.000 2.299 77 E HA 0.463 4.825 4.350 0.020 0.000 0.272 77 E C 0.492 177.066 176.600 -0.043 0.000 1.043 77 E CA 0.277 56.656 56.400 -0.036 0.000 0.895 77 E CB 0.105 29.793 29.700 -0.019 0.000 1.011 77 E HN 0.499 nan 8.360 nan 0.000 0.432 78 T N 7.598 122.114 114.554 -0.063 0.000 2.829 78 T HA 0.084 4.446 4.350 0.020 0.000 0.293 78 T C -2.191 172.507 174.700 -0.003 0.000 0.970 78 T CA -0.922 61.134 62.100 -0.073 0.000 1.168 78 T CB 0.370 69.181 68.868 -0.094 0.000 0.911 78 T HN 0.472 nan 8.240 nan 0.000 0.535 79 P HA 0.060 nan 4.420 nan 0.000 0.266 79 P C 0.880 178.198 177.300 0.031 0.000 1.193 79 P CA -0.264 62.866 63.100 0.051 0.000 0.770 79 P CB 0.647 32.425 31.700 0.131 0.000 0.836 80 K N 2.717 123.097 120.400 -0.033 0.000 2.097 80 K HA -0.138 4.194 4.320 0.020 0.000 0.206 80 K C 1.732 178.302 176.600 -0.049 0.000 1.049 80 K CA 1.323 57.589 56.287 -0.036 0.000 0.933 80 K CB -0.433 32.032 32.500 -0.057 0.000 0.717 80 K HN 0.507 nan 8.250 nan 0.000 0.442 81 I N -2.698 117.803 120.570 -0.115 0.000 2.264 81 I HA -0.202 3.980 4.170 0.020 0.000 0.248 81 I C 1.750 177.755 176.117 -0.187 0.000 1.111 81 I CA 1.299 62.483 61.300 -0.194 0.000 1.382 81 I CB -0.588 37.216 38.000 -0.327 0.000 1.060 81 I HN 0.169 nan 8.210 nan 0.000 0.418 82 W N 1.805 123.063 121.300 -0.069 0.000 2.476 82 W HA -0.069 4.603 4.660 0.020 0.000 0.281 82 W C 2.886 179.367 176.519 -0.063 0.000 1.230 82 W CA 1.001 58.300 57.345 -0.077 0.000 1.287 82 W CB 0.029 29.382 29.460 -0.177 0.000 1.108 82 W HN 0.334 nan 8.180 nan 0.000 0.567 83 Q N 0.520 120.413 119.800 0.155 0.000 2.331 83 Q HA -0.158 4.194 4.340 0.020 0.000 0.203 83 Q C 1.797 177.834 176.000 0.062 0.000 0.944 83 Q CA 1.128 56.987 55.803 0.093 0.000 0.892 83 Q CB -0.720 28.047 28.738 0.048 0.000 0.983 83 Q HN 0.457 nan 8.270 nan 0.000 0.482 84 Q N 0.106 119.926 119.800 0.035 0.000 2.451 84 Q HA 0.070 4.421 4.340 0.020 0.000 0.206 84 Q C 1.409 177.427 176.000 0.030 0.000 0.947 84 Q CA 0.719 56.532 55.803 0.017 0.000 0.937 84 Q CB 0.367 29.097 28.738 -0.014 0.000 1.025 84 Q HN 0.206 nan 8.270 nan 0.000 0.511 85 V N 0.430 120.377 119.914 0.055 0.000 3.644 85 V HA 0.305 4.436 4.120 0.020 0.000 0.267 85 V C 0.882 177.046 176.094 0.117 0.000 1.277 85 V CA 0.515 62.861 62.300 0.076 0.000 1.096 85 V CB 0.539 32.388 31.823 0.043 0.000 0.828 85 V HN 0.467 nan 8.190 nan 0.000 0.446 86 A N 0.478 123.371 122.820 0.121 0.000 2.287 86 A HA 0.601 4.933 4.320 0.020 0.000 0.273 86 A C 0.889 178.512 177.584 0.064 0.000 1.091 86 A CA 0.478 52.581 52.037 0.109 0.000 0.817 86 A CB 0.490 19.557 19.000 0.111 0.000 1.069 86 A HN 0.532 nan 8.150 nan 0.000 0.492 87 S N -0.178 115.547 115.700 0.042 0.000 2.625 87 S HA 0.205 4.687 4.470 0.020 0.000 0.262 87 S C 1.341 175.967 174.600 0.044 0.000 1.223 87 S CA 0.298 58.515 58.200 0.028 0.000 0.993 87 S CB 0.252 63.456 63.200 0.006 0.000 1.051 87 S HN 1.596 nan 8.310 nan 0.000 0.562 88 S N -0.074 115.649 115.700 0.038 0.000 2.453 88 S HA 0.034 4.516 4.470 0.020 0.000 0.231 88 S C 1.068 175.704 174.600 0.059 0.000 1.005 88 S CA 0.443 58.667 58.200 0.040 0.000 0.949 88 S CB -0.583 62.634 63.200 0.027 0.000 0.774 88 S HN 0.742 nan 8.310 nan 0.000 0.510 89 K N 0.813 121.266 120.400 0.089 0.000 2.397 89 K HA 0.383 4.715 4.320 0.020 0.000 0.202 89 K C 0.931 177.670 176.600 0.231 0.000 1.022 89 K CA 0.272 56.645 56.287 0.142 0.000 1.141 89 K CB 0.263 32.871 32.500 0.179 0.000 0.857 89 K HN 0.443 nan 8.250 nan 0.000 0.514 90 G N 2.060 110.960 108.800 0.167 0.000 2.137 90 G HA2 -0.299 3.673 3.960 0.020 0.000 0.237 90 G HA3 -0.299 3.673 3.960 0.020 0.000 0.237 90 G C -0.311 174.675 174.900 0.143 0.000 1.002 90 G CA 0.056 45.266 45.100 0.184 0.000 0.702 90 G HN 0.425 nan 8.290 nan 0.000 0.515 91 E N -0.209 119.980 120.200 -0.018 0.000 2.214 91 E HA 0.672 5.034 4.350 0.020 0.000 0.274 91 E C 0.542 177.035 176.600 -0.178 0.000 0.977 91 E CA -0.773 55.407 56.400 -0.366 0.000 0.827 91 E CB 0.838 30.249 29.700 -0.481 0.000 1.130 91 E HN 0.584 nan 8.360 nan 0.000 0.394 92 I N 0.369 120.812 120.570 -0.211 0.000 3.457 92 I HA 0.459 4.641 4.170 0.020 0.000 0.307 92 I C 0.187 176.208 176.117 -0.160 0.000 1.138 92 I CA -0.722 60.551 61.300 -0.044 0.000 0.974 92 I CB 1.029 39.148 38.000 0.198 0.000 1.324 92 I HN 0.332 nan 8.210 nan 0.000 0.485 93 N N -0.274 118.392 118.700 -0.057 0.000 2.510 93 N HA 0.094 4.846 4.740 0.020 0.000 0.186 93 N C 0.384 175.837 175.510 -0.096 0.000 1.051 93 N CA 0.562 53.524 53.050 -0.148 0.000 0.877 93 N CB 0.246 38.706 38.487 -0.046 0.000 1.183 93 N HN 0.616 nan 8.380 nan 0.000 0.443 94 S N 1.789 117.540 115.700 0.085 0.000 3.324 94 S HA 0.107 4.589 4.470 0.020 0.000 0.229 94 S C 0.122 174.646 174.600 -0.127 0.000 1.417 94 S CA -0.425 57.852 58.200 0.128 0.000 1.211 94 S CB -0.784 62.586 63.200 0.284 0.000 1.157 94 S HN 0.194 nan 8.310 nan 0.000 0.491 95 N N 1.459 119.965 118.700 -0.323 0.000 2.415 95 N HA 0.068 4.820 4.740 0.020 0.000 0.246 95 N C 0.237 175.467 175.510 -0.468 0.000 1.078 95 N CA -0.210 52.440 53.050 -0.668 0.000 0.942 95 N CB 0.247 38.232 38.487 -0.836 0.000 1.140 95 N HN 0.198 nan 8.380 nan 0.000 0.501 96 Y N 2.328 121.962 120.300 -1.109 0.000 2.352 96 Y HA 0.024 4.586 4.550 0.020 0.000 0.292 96 Y C 2.222 177.521 175.900 -1.002 0.000 1.136 96 Y CA 0.830 58.243 58.100 -1.144 0.000 1.227 96 Y CB -0.752 36.685 38.460 -1.704 0.000 0.991 96 Y HN 0.621 nan 8.280 nan 0.000 0.545 97 G N -1.192 107.125 108.800 -0.804 0.000 2.402 97 G HA2 -0.296 3.676 3.960 0.020 0.000 0.216 97 G HA3 -0.296 3.676 3.960 0.020 0.000 0.216 97 G C 1.624 176.491 174.900 -0.054 0.000 1.162 97 G CA 0.585 45.538 45.100 -0.245 0.000 0.777 97 G HN 0.557 nan 8.290 nan 0.000 0.539 98 W N 1.862 123.021 121.300 -0.234 0.000 2.338 98 W HA 0.005 4.677 4.660 0.019 0.000 0.304 98 W C 2.699 179.105 176.519 -0.187 0.000 1.212 98 W CA 2.290 59.539 57.345 -0.160 0.000 1.264 98 W CB -0.116 29.219 29.460 -0.208 0.000 1.142 98 W HN 0.253 nan 8.180 nan 0.000 0.512 99 A N 0.948 123.715 122.820 -0.088 0.000 1.883 99 A HA -0.211 4.121 4.320 0.020 0.000 0.217 99 A C 2.058 179.317 177.584 -0.541 0.000 1.186 99 A CA 2.487 54.333 52.037 -0.318 0.000 0.624 99 A CB -1.305 17.460 19.000 -0.391 0.000 0.822 99 A HN 0.653 nan 8.150 nan 0.000 0.444 100 I N -7.024 113.198 120.570 -0.579 0.000 3.645 100 I HA 0.132 4.314 4.170 0.020 0.000 0.300 100 I C 1.662 177.587 176.117 -0.321 0.000 1.260 100 I CA 0.161 61.159 61.300 -0.502 0.000 1.365 100 I CB 0.025 37.677 38.000 -0.580 0.000 1.077 100 I HN 0.305 nan 8.210 nan 0.000 0.439 101 W N 1.439 122.641 121.300 -0.164 0.000 2.901 101 W HA 0.381 5.053 4.660 0.020 0.000 0.281 101 W C 1.303 177.686 176.519 -0.227 0.000 1.167 101 W CA -0.430 56.829 57.345 -0.143 0.000 1.506 101 W CB -0.229 29.172 29.460 -0.098 0.000 0.985 101 W HN -0.017 nan 8.180 nan 0.000 0.590 102 S N 1.482 117.050 115.700 -0.220 0.000 2.564 102 S HA 0.031 4.512 4.470 0.020 0.000 0.278 102 S C 1.215 175.595 174.600 -0.367 0.000 1.333 102 S CA 0.015 57.985 58.200 -0.384 0.000 1.048 102 S CB 1.372 64.002 63.200 -0.949 0.000 0.900 102 S HN 0.314 nan 8.310 nan 0.000 0.505 103 E N 2.451 122.498 120.200 -0.254 0.000 2.358 103 E HA -0.062 4.300 4.350 0.020 0.000 0.195 103 E C 0.614 176.980 176.600 -0.391 0.000 1.010 103 E CA 0.731 56.981 56.400 -0.250 0.000 0.856 103 E CB -0.083 29.527 29.700 -0.151 0.000 0.795 103 E HN 0.561 nan 8.360 nan 0.000 0.504 104 D N 1.156 121.327 120.400 -0.382 0.000 2.219 104 D HA -0.118 4.534 4.640 0.020 0.000 0.205 104 D C 0.979 176.964 176.300 -0.525 0.000 0.970 104 D CA 0.920 54.713 54.000 -0.344 0.000 0.851 104 D CB -0.166 40.648 40.800 0.023 0.000 0.943 104 D HN 0.134 nan 8.370 nan 0.000 0.488 105 N N -0.753 117.519 118.700 -0.715 0.000 2.279 105 N HA -0.023 4.729 4.740 0.020 0.000 0.226 105 N C -0.809 174.613 175.510 -0.146 0.000 1.126 105 N CA -0.239 52.532 53.050 -0.465 0.000 0.846 105 N CB -0.363 37.656 38.487 -0.779 0.000 1.050 105 N HN -0.005 nan 8.380 nan 0.000 0.502 106 Y N -1.130 119.063 120.300 -0.178 0.000 3.790 106 Y HA -0.316 4.246 4.550 0.020 0.000 0.226 106 Y C 0.805 176.650 175.900 -0.092 0.000 1.257 106 Y CA 0.313 58.353 58.100 -0.101 0.000 1.765 106 Y CB -2.367 36.054 38.460 -0.064 0.000 1.552 106 Y HN 0.209 nan 8.280 nan 0.000 0.650 107 A N -0.798 121.979 122.820 -0.071 0.000 2.667 107 A HA -0.329 4.002 4.320 0.020 0.000 0.298 107 A C 1.533 179.130 177.584 0.022 0.000 1.483 107 A CA 1.086 53.114 52.037 -0.015 0.000 0.738 107 A CB -1.028 17.979 19.000 0.011 0.000 1.067 107 A HN 0.541 nan 8.150 nan 0.000 0.451 108 Q N -1.100 118.689 119.800 -0.018 0.000 2.061 108 Q HA -0.202 4.149 4.340 0.020 0.000 0.204 108 Q C 1.739 177.746 176.000 0.011 0.000 0.984 108 Q CA 2.408 58.203 55.803 -0.013 0.000 0.846 108 Q CB -0.352 28.343 28.738 -0.071 0.000 0.902 108 Q HN 1.057 nan 8.270 nan 0.000 0.421 109 Y N 2.090 122.350 120.300 -0.066 0.000 2.114 109 Y HA -0.221 4.340 4.550 0.019 0.000 0.284 109 Y C 1.730 177.633 175.900 0.006 0.000 1.143 109 Y CA 1.883 59.965 58.100 -0.031 0.000 1.135 109 Y CB -0.063 38.440 38.460 0.071 0.000 0.980 109 Y HN 0.099 nan 8.280 nan 0.000 0.499 110 D N -0.435 120.078 120.400 0.188 0.000 2.117 110 D HA -0.182 4.470 4.640 0.020 0.000 0.197 110 D C 2.124 178.411 176.300 -0.022 0.000 0.987 110 D CA 1.386 55.445 54.000 0.098 0.000 0.829 110 D CB -0.193 40.683 40.800 0.127 0.000 0.961 110 D HN 0.337 nan 8.370 nan 0.000 0.460 111 M N 0.146 119.736 119.600 -0.016 0.000 2.175 111 M HA -0.082 4.410 4.480 0.020 0.000 0.264 111 M C 2.535 178.796 176.300 -0.066 0.000 1.063 111 M CA 0.576 55.860 55.300 -0.027 0.000 1.119 111 M CB -1.243 31.357 32.600 -0.001 0.000 1.377 111 M HN 0.201 nan 8.290 nan 0.000 0.415 112 C N 0.578 119.812 119.300 -0.109 0.000 2.446 112 C HA -0.129 4.343 4.460 0.020 0.000 0.277 112 C C 2.771 177.639 174.990 -0.205 0.000 1.275 112 C CA 0.682 59.615 59.018 -0.141 0.000 1.727 112 C CB -1.229 26.413 27.740 -0.162 0.000 2.010 112 C HN 0.506 nan 8.230 nan 0.000 0.486 113 L N 2.181 123.225 121.223 -0.298 0.000 2.017 113 L HA 0.058 4.410 4.340 0.020 0.000 0.208 113 L C 2.688 179.485 176.870 -0.123 0.000 1.073 113 L CA 2.650 57.332 54.840 -0.264 0.000 0.745 113 L CB -1.108 40.769 42.059 -0.304 0.000 0.894 113 L HN 0.369 nan 8.230 nan 0.000 0.432 114 A N -0.804 121.966 122.820 -0.083 0.000 1.883 114 A HA -0.264 4.067 4.320 0.020 0.000 0.217 114 A C 2.238 179.799 177.584 -0.039 0.000 1.186 114 A CA 1.783 53.795 52.037 -0.043 0.000 0.624 114 A CB -0.805 18.180 19.000 -0.025 0.000 0.822 114 A HN 0.559 nan 8.150 nan 0.000 0.444 115 E N 0.332 120.503 120.200 -0.048 0.000 2.038 115 E HA -0.163 4.199 4.350 0.020 0.000 0.195 115 E C 1.777 178.355 176.600 -0.037 0.000 1.000 115 E CA 1.663 58.040 56.400 -0.038 0.000 0.803 115 E CB -0.450 29.225 29.700 -0.040 0.000 0.750 115 E HN 0.579 nan 8.360 nan 0.000 0.448 116 L N -0.736 120.454 121.223 -0.056 0.000 2.291 116 L HA 0.071 4.423 4.340 0.020 0.000 0.214 116 L C 2.293 179.159 176.870 -0.007 0.000 1.120 116 L CA 0.778 55.589 54.840 -0.049 0.000 0.799 116 L CB -0.377 41.626 42.059 -0.094 0.000 0.925 116 L HN 0.280 nan 8.230 nan 0.000 0.446 117 G N -0.794 108.002 108.800 -0.007 0.000 2.464 117 G HA2 -0.221 3.751 3.960 0.020 0.000 0.217 117 G HA3 -0.221 3.751 3.960 0.020 0.000 0.217 117 G C 1.485 176.396 174.900 0.018 0.000 1.138 117 G CA 0.295 45.408 45.100 0.021 0.000 0.793 117 G HN 0.391 nan 8.290 nan 0.000 0.539 118 Q N -0.267 119.535 119.800 0.004 0.000 2.226 118 Q HA 0.082 4.434 4.340 0.020 0.000 0.199 118 Q C 0.521 176.525 176.000 0.007 0.000 0.945 118 Q CA 0.265 56.070 55.803 0.004 0.000 0.861 118 Q CB 0.105 28.840 28.738 -0.004 0.000 0.953 118 Q HN 0.444 nan 8.270 nan 0.000 0.490 119 N N 0.024 118.726 118.700 0.003 0.000 2.609 119 N HA 0.218 4.970 4.740 0.020 0.000 0.268 119 N C -2.466 173.044 175.510 -0.001 0.000 1.106 119 N CA -1.662 51.390 53.050 0.003 0.000 0.823 119 N CB 1.758 40.242 38.487 -0.005 0.000 1.263 119 N HN -0.047 nan 8.380 nan 0.000 0.533 120 P HA -0.055 nan 4.420 nan 0.000 0.222 120 P C 0.065 177.345 177.300 -0.033 0.000 1.147 120 P CA 1.011 64.111 63.100 0.001 0.000 0.790 120 P CB 0.273 32.019 31.700 0.076 0.000 0.780 121 D N -1.449 118.941 120.400 -0.016 0.000 2.339 121 D HA 0.023 4.674 4.640 0.020 0.000 0.217 121 D C 0.551 176.836 176.300 -0.025 0.000 1.050 121 D CA 0.305 54.292 54.000 -0.021 0.000 0.856 121 D CB -0.032 40.762 40.800 -0.010 0.000 0.922 121 D HN 0.085 nan 8.370 nan 0.000 0.518 122 S N 0.500 116.185 115.700 -0.026 0.000 2.561 122 S HA -0.034 4.447 4.470 0.020 0.000 0.294 122 S C 1.248 175.831 174.600 -0.028 0.000 1.294 122 S CA 0.065 58.250 58.200 -0.025 0.000 1.055 122 S CB 0.679 63.864 63.200 -0.025 0.000 0.819 122 S HN 0.151 nan 8.310 nan 0.000 0.503 123 R N 1.946 122.430 120.500 -0.027 0.000 2.362 123 R HA 0.135 4.487 4.340 0.020 0.000 0.227 123 R C 0.969 177.251 176.300 -0.031 0.000 0.905 123 R CA 0.145 56.226 56.100 -0.031 0.000 1.067 123 R CB 0.160 30.441 30.300 -0.031 0.000 1.078 123 R HN 0.627 nan 8.270 nan 0.000 0.516 124 R N 0.063 120.548 120.500 -0.025 0.000 2.609 124 R HA 0.245 4.597 4.340 0.020 0.000 0.326 124 R C 0.264 176.554 176.300 -0.017 0.000 1.090 124 R CA -0.149 55.937 56.100 -0.023 0.000 1.072 124 R CB 0.661 30.948 30.300 -0.022 0.000 1.330 124 R HN -0.098 nan 8.270 nan 0.000 0.572 125 G N 1.687 110.480 108.800 -0.011 0.000 2.530 125 G HA2 0.439 4.411 3.960 0.020 0.000 0.313 125 G HA3 0.439 4.411 3.960 0.020 0.000 0.313 125 G C -0.776 174.158 174.900 0.056 0.000 0.971 125 G CA -0.299 44.807 45.100 0.010 0.000 1.237 125 G HN 0.349 nan 8.290 nan 0.000 0.446 126 I N 1.558 122.158 120.570 0.050 0.000 2.752 126 I HA 0.515 4.697 4.170 0.020 0.000 0.295 126 I C -0.836 175.329 176.117 0.080 0.000 1.219 126 I CA -1.344 59.990 61.300 0.056 0.000 1.030 126 I CB 2.230 40.227 38.000 -0.006 0.000 1.259 126 I HN 0.267 nan 8.210 nan 0.000 0.423 127 M N 8.012 127.691 119.600 0.132 0.000 2.114 127 M HA 0.485 4.976 4.480 0.020 0.000 0.332 127 M C -1.077 175.342 176.300 0.199 0.000 1.014 127 M CA -0.473 54.922 55.300 0.159 0.000 0.956 127 M CB 1.485 34.239 32.600 0.257 0.000 1.551 127 M HN 0.342 nan 8.290 nan 0.000 0.427 128 I N 3.639 124.290 120.570 0.135 0.000 2.291 128 I HA 0.105 4.287 4.170 0.020 0.000 0.290 128 I C -0.033 176.207 176.117 0.205 0.000 1.050 128 I CA -0.247 61.137 61.300 0.140 0.000 1.245 128 I CB 0.451 38.487 38.000 0.060 0.000 1.405 128 I HN 0.667 nan 8.210 nan 0.000 0.478 129 Y N 3.493 123.777 120.300 -0.026 0.000 2.176 129 Y HA -0.049 4.513 4.550 0.021 0.000 0.291 129 Y C 1.975 177.916 175.900 0.069 0.000 1.122 129 Y CA 0.777 58.879 58.100 0.002 0.000 1.128 129 Y CB -0.300 38.120 38.460 -0.067 0.000 1.005 129 Y HN 0.424 nan 8.280 nan 0.000 0.509 130 T N 1.024 115.717 114.554 0.232 0.000 2.732 130 T HA 0.521 4.883 4.350 0.020 0.000 0.287 130 T C -0.393 174.374 174.700 0.112 0.000 0.993 130 T CA -0.612 61.581 62.100 0.156 0.000 0.966 130 T CB 0.422 69.365 68.868 0.125 0.000 1.047 130 T HN 0.350 nan 8.240 nan 0.000 0.527 131 R N 1.049 121.590 120.500 0.068 0.000 2.680 131 R HA 0.438 4.790 4.340 0.020 0.000 0.269 131 R C -2.620 173.682 176.300 0.004 0.000 1.026 131 R CA -1.797 54.334 56.100 0.052 0.000 0.889 131 R CB 0.504 30.862 30.300 0.095 0.000 1.241 131 R HN 0.238 nan 8.270 nan 0.000 0.463 132 P HA -0.251 nan 4.420 nan 0.000 0.216 132 P C 1.111 178.371 177.300 -0.067 0.000 1.154 132 P CA 2.053 65.137 63.100 -0.025 0.000 0.865 132 P CB 0.093 31.787 31.700 -0.011 0.000 0.789 133 S N -1.899 113.788 115.700 -0.021 0.000 2.547 133 S HA -0.108 4.374 4.470 0.020 0.000 0.235 133 S C 1.779 176.342 174.600 -0.061 0.000 0.980 133 S CA 0.689 58.888 58.200 -0.002 0.000 0.941 133 S CB -1.101 62.156 63.200 0.095 0.000 0.763 133 S HN -0.055 nan 8.310 nan 0.000 0.532 134 M N 1.705 121.220 119.600 -0.142 0.000 2.435 134 M HA -0.027 4.464 4.480 0.020 0.000 0.262 134 M C 1.887 177.959 176.300 -0.381 0.000 1.065 134 M CA 1.246 56.349 55.300 -0.328 0.000 1.076 134 M CB -0.782 31.504 32.600 -0.523 0.000 1.403 134 M HN 0.209 nan 8.290 nan 0.000 0.454 135 Q N -1.273 118.369 119.800 -0.263 0.000 2.291 135 Q HA -0.080 4.272 4.340 0.020 0.000 0.205 135 Q C 1.336 177.327 176.000 -0.014 0.000 0.970 135 Q CA 1.351 57.035 55.803 -0.198 0.000 0.876 135 Q CB -0.170 28.270 28.738 -0.498 0.000 0.935 135 Q HN 0.558 nan 8.270 nan 0.000 0.455 136 F N -0.483 119.571 119.950 0.173 0.000 2.680 136 F HA 0.146 4.685 4.527 0.021 0.000 0.290 136 F C 1.520 177.322 175.800 0.002 0.000 1.114 136 F CA -0.271 57.795 58.000 0.109 0.000 1.333 136 F CB 0.059 39.091 39.000 0.053 0.000 1.091 136 F HN -0.062 nan 8.300 nan 0.000 0.606 137 D N -0.454 120.043 120.400 0.161 0.000 2.277 137 D HA -0.124 4.528 4.640 0.020 0.000 0.208 137 D C 1.994 178.277 176.300 -0.029 0.000 0.962 137 D CA 0.840 54.859 54.000 0.033 0.000 0.865 137 D CB -0.448 40.353 40.800 0.001 0.000 0.939 137 D HN 0.428 nan 8.370 nan 0.000 0.510 138 Y N 1.442 121.696 120.300 -0.076 0.000 2.403 138 Y HA -0.081 4.481 4.550 0.020 0.000 0.291 138 Y C 0.830 176.762 175.900 0.052 0.000 1.143 138 Y CA 1.011 59.086 58.100 -0.040 0.000 1.257 138 Y CB -0.786 37.679 38.460 0.009 0.000 0.984 138 Y HN -0.091 nan 8.280 nan 0.000 0.550 139 N N 0.358 118.670 118.700 -0.647 0.000 2.351 139 N HA 0.057 4.809 4.740 0.020 0.000 0.254 139 N C -0.605 174.765 175.510 -0.234 0.000 1.241 139 N CA -0.478 52.307 53.050 -0.443 0.000 0.883 139 N CB -0.116 37.987 38.487 -0.640 0.000 1.202 139 N HN 0.322 nan 8.380 nan 0.000 0.512 140 K N 1.290 121.593 120.400 -0.162 0.000 2.491 140 K HA -0.078 4.254 4.320 0.020 0.000 0.279 140 K C -0.470 176.091 176.600 -0.066 0.000 1.026 140 K CA 0.427 56.658 56.287 -0.092 0.000 1.070 140 K CB 0.124 32.581 32.500 -0.071 0.000 0.887 140 K HN 0.093 nan 8.250 nan 0.000 0.481 141 D N 3.105 123.476 120.400 -0.048 0.000 2.882 141 D HA -0.204 4.448 4.640 0.020 0.000 0.229 141 D C 0.623 176.910 176.300 -0.021 0.000 1.167 141 D CA 1.612 55.598 54.000 -0.025 0.000 0.759 141 D CB -1.416 39.379 40.800 -0.008 0.000 1.088 141 D HN 1.026 nan 8.370 nan 0.000 0.425 142 G N -0.559 108.218 108.800 -0.038 0.000 2.143 142 G HA2 -0.352 3.620 3.960 0.020 0.000 0.248 142 G HA3 -0.352 3.620 3.960 0.020 0.000 0.248 142 G C 0.524 175.419 174.900 -0.008 0.000 0.991 142 G CA 0.800 45.886 45.100 -0.024 0.000 0.689 142 G HN 0.646 nan 8.290 nan 0.000 0.522 143 M N -0.889 118.703 119.600 -0.014 0.000 2.198 143 M HA 0.704 5.195 4.480 0.020 0.000 0.315 143 M C 0.497 176.820 176.300 0.039 0.000 1.134 143 M CA 0.414 55.726 55.300 0.020 0.000 1.171 143 M CB 1.450 34.062 32.600 0.019 0.000 1.413 143 M HN 0.311 nan 8.290 nan 0.000 0.467 144 S N 0.885 116.642 115.700 0.095 0.000 2.252 144 S HA 0.296 4.778 4.470 0.020 0.000 0.187 144 S C -1.444 173.282 174.600 0.210 0.000 1.587 144 S CA -0.590 57.711 58.200 0.167 0.000 1.215 144 S CB -0.134 63.151 63.200 0.142 0.000 1.085 144 S HN 0.778 nan 8.310 nan 0.000 0.466 145 D N 2.952 123.507 120.400 0.259 0.000 2.429 145 D HA 0.225 4.877 4.640 0.020 0.000 0.255 145 D C -1.439 175.048 176.300 0.312 0.000 1.257 145 D CA -0.312 53.840 54.000 0.254 0.000 0.890 145 D CB 0.140 41.063 40.800 0.204 0.000 1.267 145 D HN 0.344 nan 8.370 nan 0.000 0.521 146 F N 3.421 123.499 119.950 0.212 0.000 2.390 146 F HA 0.403 4.942 4.527 0.020 0.000 0.361 146 F C 0.468 176.353 175.800 0.140 0.000 1.124 146 F CA -0.967 57.128 58.000 0.159 0.000 1.149 146 F CB 0.808 39.809 39.000 0.002 0.000 1.160 146 F HN 0.280 nan 8.300 nan 0.000 0.501 147 M N 5.955 125.738 119.600 0.304 0.000 2.323 147 M HA -0.116 4.376 4.480 0.020 0.000 0.386 147 M C 0.505 177.031 176.300 0.378 0.000 1.525 147 M CA 0.550 56.047 55.300 0.329 0.000 0.914 147 M CB 0.143 32.889 32.600 0.243 0.000 2.042 147 M HN 0.830 nan 8.290 nan 0.000 0.483 148 C N 2.591 122.101 119.300 0.351 0.000 2.467 148 C HA 0.047 4.519 4.460 0.020 0.000 0.279 148 C C 0.964 176.048 174.990 0.157 0.000 1.347 148 C CA 0.426 59.606 59.018 0.270 0.000 1.748 148 C CB -0.599 27.318 27.740 0.295 0.000 1.977 148 C HN 0.827 nan 8.230 nan 0.000 0.501 149 T N 1.947 116.569 114.554 0.113 0.000 2.771 149 T HA 0.167 4.528 4.350 0.020 0.000 0.291 149 T C 0.630 175.230 174.700 -0.167 0.000 0.954 149 T CA -0.115 61.859 62.100 -0.210 0.000 1.045 149 T CB 0.839 69.289 68.868 -0.697 0.000 0.917 149 T HN 0.365 nan 8.240 nan 0.000 0.484 150 N N 2.090 120.677 118.700 -0.189 0.000 2.240 150 N HA 0.062 4.814 4.740 0.020 0.000 0.187 150 N C 0.879 176.310 175.510 -0.132 0.000 1.042 150 N CA 0.707 53.703 53.050 -0.090 0.000 0.861 150 N CB 0.183 38.628 38.487 -0.069 0.000 1.026 150 N HN 0.744 nan 8.380 nan 0.000 0.441 151 T N -1.916 112.491 114.554 -0.245 0.000 2.894 151 T HA 0.665 5.026 4.350 0.020 0.000 0.309 151 T C -0.947 173.547 174.700 -0.343 0.000 1.208 151 T CA -0.816 61.163 62.100 -0.203 0.000 1.016 151 T CB 2.264 71.058 68.868 -0.124 0.000 1.192 151 T HN -0.176 nan 8.240 nan 0.000 0.491 152 V N 1.787 121.545 119.914 -0.260 0.000 2.525 152 V HA 0.555 4.686 4.120 0.020 0.000 0.299 152 V C -0.372 175.500 176.094 -0.370 0.000 1.034 152 V CA -0.754 61.326 62.300 -0.367 0.000 0.863 152 V CB 1.480 33.092 31.823 -0.352 0.000 0.999 152 V HN 1.060 nan 8.190 nan 0.000 0.423 153 Q N 3.161 122.681 119.800 -0.466 0.000 2.274 153 Q HA 0.611 4.963 4.340 0.020 0.000 0.260 153 Q C -1.969 173.671 176.000 -0.601 0.000 0.974 153 Q CA -0.627 54.958 55.803 -0.364 0.000 0.876 153 Q CB 1.825 30.433 28.738 -0.216 0.000 1.297 153 Q HN 0.706 nan 8.270 nan 0.000 0.446 154 Y N 2.960 123.199 120.300 -0.101 0.000 2.350 154 Y HA 0.480 5.043 4.550 0.021 0.000 0.338 154 Y C -0.824 175.009 175.900 -0.112 0.000 0.961 154 Y CA -0.704 57.330 58.100 -0.111 0.000 1.100 154 Y CB 1.437 39.821 38.460 -0.127 0.000 1.179 154 Y HN 0.482 nan 8.280 nan 0.000 0.454 155 L N 5.195 126.416 121.223 -0.003 0.000 2.372 155 L HA 0.530 4.882 4.340 0.020 0.000 0.274 155 L C -0.805 176.024 176.870 -0.068 0.000 0.988 155 L CA -0.412 54.402 54.840 -0.043 0.000 0.833 155 L CB 1.635 43.660 42.059 -0.056 0.000 1.236 155 L HN 0.563 nan 8.230 nan 0.000 0.410 156 I N 4.481 124.983 120.570 -0.113 0.000 2.301 156 I HA 0.376 4.558 4.170 0.020 0.000 0.292 156 I C -0.243 175.808 176.117 -0.111 0.000 1.046 156 I CA -0.385 60.803 61.300 -0.186 0.000 1.282 156 I CB 0.233 38.018 38.000 -0.358 0.000 1.409 156 I HN 0.470 nan 8.210 nan 0.000 0.484 157 R N 5.103 125.557 120.500 -0.077 0.000 2.532 157 R HA 0.253 4.605 4.340 0.020 0.000 0.297 157 R C -0.608 175.685 176.300 -0.011 0.000 0.984 157 R CA -0.873 55.207 56.100 -0.033 0.000 0.884 157 R CB 1.437 31.722 30.300 -0.025 0.000 1.182 157 R HN 0.580 nan 8.270 nan 0.000 0.442 158 D N 2.522 122.929 120.400 0.013 0.000 2.723 158 D HA -0.193 4.459 4.640 0.020 0.000 0.236 158 D C -0.229 176.105 176.300 0.058 0.000 1.138 158 D CA 1.140 55.160 54.000 0.033 0.000 0.676 158 D CB -0.463 40.351 40.800 0.024 0.000 1.069 158 D HN 0.767 nan 8.370 nan 0.000 0.430 159 K N -2.268 118.186 120.400 0.091 0.000 3.349 159 K HA -0.266 4.065 4.320 0.020 0.000 0.310 159 K C 0.109 176.788 176.600 0.132 0.000 1.267 159 K CA 1.260 57.670 56.287 0.205 0.000 0.920 159 K CB -0.821 31.803 32.500 0.208 0.000 1.240 159 K HN 0.362 nan 8.250 nan 0.000 0.453 160 K N 0.798 121.213 120.400 0.025 0.000 2.244 160 K HA 0.476 4.808 4.320 0.020 0.000 0.260 160 K C -0.033 176.528 176.600 -0.065 0.000 0.951 160 K CA -0.589 55.700 56.287 0.003 0.000 0.826 160 K CB 1.408 33.919 32.500 0.019 0.000 1.108 160 K HN 0.039 nan 8.250 nan 0.000 0.433 161 I N 3.411 123.941 120.570 -0.067 0.000 2.304 161 I HA 0.173 4.355 4.170 0.020 0.000 0.291 161 I C -0.219 175.904 176.117 0.010 0.000 1.018 161 I CA -0.703 60.556 61.300 -0.068 0.000 1.260 161 I CB 0.728 38.676 38.000 -0.086 0.000 1.390 161 I HN 0.455 nan 8.210 nan 0.000 0.475 162 N N 5.288 123.990 118.700 0.002 0.000 2.443 162 N HA 0.622 5.374 4.740 0.020 0.000 0.295 162 N C -0.650 174.834 175.510 -0.043 0.000 1.076 162 N CA -0.476 52.571 53.050 -0.004 0.000 0.919 162 N CB 2.483 40.954 38.487 -0.026 0.000 1.176 162 N HN 0.624 nan 8.380 nan 0.000 0.487 163 A N 1.341 124.107 122.820 -0.090 0.000 2.303 163 A HA 0.524 4.856 4.320 0.020 0.000 0.320 163 A C -0.433 176.993 177.584 -0.264 0.000 1.192 163 A CA -0.649 51.201 52.037 -0.313 0.000 0.821 163 A CB 0.700 19.545 19.000 -0.258 0.000 1.188 163 A HN 0.397 nan 8.150 nan 0.000 0.492 164 V N 3.884 123.586 119.914 -0.354 0.000 2.311 164 V HA 0.269 4.401 4.120 0.020 0.000 0.275 164 V C -0.171 175.703 176.094 -0.367 0.000 1.022 164 V CA -0.469 61.663 62.300 -0.280 0.000 0.830 164 V CB 1.073 32.763 31.823 -0.222 0.000 1.012 164 V HN 0.605 nan 8.190 nan 0.000 0.452 165 V N 4.691 124.362 119.914 -0.406 0.000 2.383 165 V HA 0.340 4.472 4.120 0.020 0.000 0.275 165 V C 0.162 175.917 176.094 -0.565 0.000 1.036 165 V CA -0.429 61.518 62.300 -0.588 0.000 0.889 165 V CB 1.489 32.750 31.823 -0.937 0.000 0.985 165 V HN 0.925 nan 8.190 nan 0.000 0.459 166 N N 6.115 124.532 118.700 -0.472 0.000 2.476 166 N HA 0.570 5.322 4.740 0.020 0.000 0.257 166 N C -0.830 174.476 175.510 -0.339 0.000 0.970 166 N CA -0.281 52.557 53.050 -0.352 0.000 0.938 166 N CB 0.891 39.232 38.487 -0.245 0.000 1.144 166 N HN 0.630 nan 8.380 nan 0.000 0.500 167 M N 2.200 121.621 119.600 -0.298 0.000 2.598 167 M HA 0.362 4.854 4.480 0.020 0.000 0.317 167 M C 1.247 177.504 176.300 -0.072 0.000 1.179 167 M CA -0.811 54.380 55.300 -0.181 0.000 0.936 167 M CB 2.730 35.228 32.600 -0.170 0.000 1.713 167 M HN 0.530 nan 8.290 nan 0.000 0.460 168 R N 0.014 120.508 120.500 -0.010 0.000 2.210 168 R HA 0.259 4.610 4.340 0.020 0.000 0.203 168 R C 0.326 176.655 176.300 0.049 0.000 1.010 168 R CA 0.247 56.349 56.100 0.003 0.000 1.008 168 R CB 0.350 30.643 30.300 -0.011 0.000 0.923 168 R HN 0.497 nan 8.270 nan 0.000 0.469 169 S N -0.330 115.432 115.700 0.104 0.000 2.562 169 S HA 0.308 4.790 4.470 0.020 0.000 0.274 169 S C -2.024 172.703 174.600 0.211 0.000 1.160 169 S CA -0.858 57.458 58.200 0.194 0.000 0.933 169 S CB 1.305 64.638 63.200 0.221 0.000 1.100 169 S HN 0.435 nan 8.310 nan 0.000 0.468 170 N N 2.937 121.720 118.700 0.138 0.000 2.503 170 N HA 0.186 4.938 4.740 0.020 0.000 0.287 170 N C -2.091 173.294 175.510 -0.208 0.000 1.096 170 N CA -0.401 52.734 53.050 0.143 0.000 0.936 170 N CB 1.478 40.192 38.487 0.380 0.000 1.570 170 N HN 0.745 nan 8.380 nan 0.000 0.504 171 D N 2.811 123.146 120.400 -0.108 0.000 2.390 171 D HA 0.064 4.716 4.640 0.020 0.000 0.249 171 D C 1.212 177.534 176.300 0.037 0.000 1.144 171 D CA -0.230 53.685 54.000 -0.141 0.000 0.880 171 D CB 1.562 42.527 40.800 0.274 0.000 1.182 171 D HN 0.160 nan 8.370 nan 0.000 0.451 172 V N 3.532 123.430 119.914 -0.026 0.000 2.407 172 V HA -0.204 3.928 4.120 0.020 0.000 0.248 172 V C 1.983 178.109 176.094 0.053 0.000 1.055 172 V CA 1.506 63.813 62.300 0.011 0.000 1.049 172 V CB -0.200 31.617 31.823 -0.009 0.000 0.662 172 V HN 0.625 nan 8.190 nan 0.000 0.455 173 V N -1.451 118.430 119.914 -0.055 0.000 2.326 173 V HA -0.041 4.091 4.120 0.020 0.000 0.238 173 V C 2.016 178.019 176.094 -0.152 0.000 1.038 173 V CA 1.726 63.869 62.300 -0.262 0.000 1.032 173 V CB -0.542 30.752 31.823 -0.882 0.000 0.675 173 V HN 0.408 nan 8.190 nan 0.000 0.467 174 F N 1.314 121.311 119.950 0.078 0.000 2.220 174 F HA 0.267 4.807 4.527 0.021 0.000 0.290 174 F C 2.407 178.317 175.800 0.183 0.000 1.080 174 F CA 0.705 58.768 58.000 0.105 0.000 1.318 174 F CB -1.595 37.445 39.000 0.066 0.000 1.063 174 F HN 0.150 nan 8.300 nan 0.000 0.498 175 G N 0.024 109.060 108.800 0.393 0.000 2.480 175 G HA2 -0.339 3.633 3.960 0.020 0.000 0.216 175 G HA3 -0.339 3.633 3.960 0.020 0.000 0.216 175 G C 1.726 176.873 174.900 0.411 0.000 1.200 175 G CA 0.978 46.307 45.100 0.383 0.000 0.782 175 G HN 0.298 nan 8.290 nan 0.000 0.554 176 F N 1.730 121.829 119.950 0.247 0.000 2.095 176 F HA -0.067 4.474 4.527 0.024 0.000 0.298 176 F C 2.691 178.601 175.800 0.183 0.000 1.104 176 F CA 2.077 60.180 58.000 0.171 0.000 1.232 176 F CB -0.255 38.736 39.000 -0.016 0.000 0.987 176 F HN 0.097 nan 8.300 nan 0.000 0.475 177 R N 0.320 120.897 120.500 0.129 0.000 2.073 177 R HA -0.189 4.163 4.340 0.020 0.000 0.234 177 R C 1.922 178.332 176.300 0.183 0.000 1.134 177 R CA 1.953 58.123 56.100 0.118 0.000 0.952 177 R CB -0.471 29.989 30.300 0.267 0.000 0.850 177 R HN 0.303 nan 8.270 nan 0.000 0.433 178 N N 0.916 119.790 118.700 0.290 0.000 2.171 178 N HA -0.120 4.631 4.740 0.020 0.000 0.184 178 N C 1.224 176.988 175.510 0.423 0.000 1.021 178 N CA 1.392 54.664 53.050 0.371 0.000 0.854 178 N CB -0.422 38.332 38.487 0.444 0.000 0.994 178 N HN 0.272 nan 8.380 nan 0.000 0.426 179 D N -0.301 120.364 120.400 0.442 0.000 2.178 179 D HA -0.132 4.520 4.640 0.020 0.000 0.202 179 D C 1.773 178.398 176.300 0.541 0.000 0.974 179 D CA 0.528 54.899 54.000 0.619 0.000 0.841 179 D CB -0.304 40.940 40.800 0.740 0.000 0.953 179 D HN 0.310 nan 8.370 nan 0.000 0.478 180 Y N 1.815 122.106 120.300 -0.016 0.000 2.145 180 Y HA -0.161 4.401 4.550 0.021 0.000 0.286 180 Y C 2.288 178.235 175.900 0.078 0.000 1.145 180 Y CA 1.715 59.672 58.100 -0.237 0.000 1.148 180 Y CB -0.324 37.587 38.460 -0.915 0.000 0.981 180 Y HN -0.057 nan 8.280 nan 0.000 0.507 181 A N 1.118 124.016 122.820 0.131 0.000 1.908 181 A HA -0.247 4.085 4.320 0.020 0.000 0.218 181 A C 2.305 180.030 177.584 0.235 0.000 1.181 181 A CA 1.612 53.748 52.037 0.165 0.000 0.627 181 A CB -1.732 17.424 19.000 0.260 0.000 0.818 181 A HN 0.882 nan 8.150 nan 0.000 0.445 182 W N 0.365 121.784 121.300 0.199 0.000 2.379 182 W HA -0.177 4.494 4.660 0.019 0.000 0.307 182 W C 1.841 178.511 176.519 0.251 0.000 1.200 182 W CA 1.808 59.327 57.345 0.291 0.000 1.297 182 W CB -0.239 29.495 29.460 0.456 0.000 1.140 182 W HN 0.362 nan 8.180 nan 0.000 0.507 183 Q N 0.852 120.667 119.800 0.026 0.000 2.119 183 Q HA -0.194 4.158 4.340 0.020 0.000 0.201 183 Q C 1.903 177.805 176.000 -0.163 0.000 0.972 183 Q CA 1.568 57.293 55.803 -0.131 0.000 0.847 183 Q CB -0.657 28.150 28.738 0.115 0.000 0.903 183 Q HN 0.180 nan 8.270 nan 0.000 0.433 184 K N 0.465 120.717 120.400 -0.246 0.000 2.057 184 K HA -0.166 4.166 4.320 0.020 0.000 0.207 184 K C 1.916 178.473 176.600 -0.071 0.000 1.049 184 K CA 1.054 57.205 56.287 -0.227 0.000 0.931 184 K CB -0.714 31.537 32.500 -0.414 0.000 0.714 184 K HN 0.200 nan 8.250 nan 0.000 0.440 185 Y N 0.241 120.454 120.300 -0.144 0.000 2.097 185 Y HA -0.219 4.343 4.550 0.019 0.000 0.282 185 Y C 1.766 177.567 175.900 -0.165 0.000 1.152 185 Y CA 2.100 60.141 58.100 -0.098 0.000 1.136 185 Y CB -0.288 38.162 38.460 -0.017 0.000 0.975 185 Y HN -0.102 nan 8.280 nan 0.000 0.498 186 V N 0.174 119.959 119.914 -0.215 0.000 2.427 186 V HA -0.262 3.870 4.120 0.020 0.000 0.248 186 V C 2.304 178.304 176.094 -0.157 0.000 1.051 186 V CA 1.581 63.719 62.300 -0.269 0.000 1.048 186 V CB -0.961 30.588 31.823 -0.457 0.000 0.666 186 V HN 0.483 nan 8.190 nan 0.000 0.456 187 L N 0.696 121.863 121.223 -0.094 0.000 2.017 187 L HA -0.156 4.196 4.340 0.020 0.000 0.208 187 L C 2.087 178.912 176.870 -0.075 0.000 1.073 187 L CA 2.096 56.920 54.840 -0.028 0.000 0.745 187 L CB -0.987 41.105 42.059 0.055 0.000 0.894 187 L HN 0.268 nan 8.230 nan 0.000 0.432 188 D N -0.339 120.002 120.400 -0.098 0.000 2.149 188 D HA -0.225 4.426 4.640 0.020 0.000 0.198 188 D C 2.159 178.380 176.300 -0.131 0.000 0.990 188 D CA 1.319 55.259 54.000 -0.100 0.000 0.839 188 D CB -0.059 40.676 40.800 -0.108 0.000 0.948 188 D HN 0.394 nan 8.370 nan 0.000 0.460 189 K N 0.009 120.283 120.400 -0.211 0.000 2.097 189 K HA -0.103 4.229 4.320 0.020 0.000 0.205 189 K C 2.071 178.680 176.600 0.014 0.000 1.050 189 K CA 0.412 56.607 56.287 -0.153 0.000 0.938 189 K CB -0.116 32.236 32.500 -0.247 0.000 0.718 189 K HN -0.008 nan 8.250 nan 0.000 0.442 190 L N 0.777 122.001 121.223 0.002 0.000 2.046 190 L HA -0.145 4.206 4.340 0.020 0.000 0.208 190 L C 1.939 178.776 176.870 -0.054 0.000 1.077 190 L CA 1.333 56.130 54.840 -0.071 0.000 0.747 190 L CB -0.282 41.566 42.059 -0.352 0.000 0.896 190 L HN -0.037 nan 8.230 nan 0.000 0.432 191 V N -0.963 118.928 119.914 -0.038 0.000 2.287 191 V HA -0.306 3.826 4.120 0.020 0.000 0.248 191 V C 2.551 178.674 176.094 0.049 0.000 1.053 191 V CA 1.970 64.289 62.300 0.032 0.000 1.027 191 V CB -0.880 30.961 31.823 0.030 0.000 0.646 191 V HN 0.509 nan 8.190 nan 0.000 0.447 192 S N -0.135 115.572 115.700 0.012 0.000 2.356 192 S HA -0.223 4.258 4.470 0.020 0.000 0.223 192 S C 1.768 176.378 174.600 0.018 0.000 1.032 192 S CA 1.687 59.891 58.200 0.006 0.000 1.005 192 S CB -0.448 62.740 63.200 -0.020 0.000 0.867 192 S HN 0.608 nan 8.310 nan 0.000 0.449 193 D N 1.339 121.760 120.400 0.035 0.000 2.117 193 D HA 0.004 4.655 4.640 0.020 0.000 0.198 193 D C 1.903 178.224 176.300 0.035 0.000 0.982 193 D CA 0.691 54.720 54.000 0.049 0.000 0.828 193 D CB -0.349 40.519 40.800 0.113 0.000 0.967 193 D HN 0.272 nan 8.370 nan 0.000 0.464 194 L N 0.577 121.829 121.223 0.049 0.000 2.056 194 L HA -0.135 4.217 4.340 0.020 0.000 0.207 194 L C 2.024 178.914 176.870 0.034 0.000 1.078 194 L CA 0.775 55.665 54.840 0.084 0.000 0.749 194 L CB -0.270 41.921 42.059 0.220 0.000 0.901 194 L HN -0.014 nan 8.230 nan 0.000 0.433 195 N N 0.228 118.941 118.700 0.021 0.000 2.188 195 N HA -0.121 4.630 4.740 0.020 0.000 0.184 195 N C 1.760 177.242 175.510 -0.047 0.000 1.018 195 N CA 1.416 54.435 53.050 -0.053 0.000 0.858 195 N CB -0.190 38.280 38.487 -0.029 0.000 0.989 195 N HN 0.281 nan 8.380 nan 0.000 0.426 196 A N 0.080 122.888 122.820 -0.020 0.000 2.119 196 A HA 0.121 4.452 4.320 0.020 0.000 0.217 196 A C 2.191 179.763 177.584 -0.021 0.000 1.153 196 A CA 1.386 53.412 52.037 -0.019 0.000 0.692 196 A CB -0.685 18.310 19.000 -0.009 0.000 0.799 196 A HN 0.331 nan 8.150 nan 0.000 0.458 197 G N -1.547 107.242 108.800 -0.019 0.000 2.511 197 G HA2 0.141 4.112 3.960 0.020 0.000 0.217 197 G HA3 0.141 4.112 3.960 0.020 0.000 0.217 197 G C 0.174 175.054 174.900 -0.033 0.000 1.133 197 G CA 0.884 45.973 45.100 -0.018 0.000 0.792 197 G HN 0.442 nan 8.290 nan 0.000 0.539 198 D N -1.087 119.279 120.400 -0.056 0.000 2.614 198 D HA 0.063 4.715 4.640 0.020 0.000 0.203 198 D C 1.062 177.300 176.300 -0.102 0.000 1.312 198 D CA 0.060 54.016 54.000 -0.073 0.000 0.889 198 D CB 0.944 41.696 40.800 -0.081 0.000 1.615 198 D HN 0.038 nan 8.370 nan 0.000 0.567 199 S N 1.043 116.695 115.700 -0.080 0.000 2.515 199 S HA -0.122 4.360 4.470 0.020 0.000 0.231 199 S C 1.687 176.228 174.600 -0.099 0.000 0.987 199 S CA 1.359 59.511 58.200 -0.081 0.000 0.936 199 S CB -0.321 62.847 63.200 -0.053 0.000 0.766 199 S HN 0.547 nan 8.310 nan 0.000 0.528 200 T N -0.559 113.931 114.554 -0.106 0.000 3.113 200 T HA 0.196 4.558 4.350 0.020 0.000 0.256 200 T C 1.661 176.257 174.700 -0.174 0.000 1.131 200 T CA -0.058 61.977 62.100 -0.108 0.000 1.074 200 T CB -0.222 68.600 68.868 -0.078 0.000 0.944 200 T HN 0.364 nan 8.240 nan 0.000 0.516 201 R N 0.593 120.921 120.500 -0.286 0.000 2.062 201 R HA 0.020 4.372 4.340 0.020 0.000 0.231 201 R C 0.691 176.675 176.300 -0.527 0.000 1.136 201 R CA 1.032 56.783 56.100 -0.581 0.000 0.948 201 R CB -0.231 29.501 30.300 -0.945 0.000 0.845 201 R HN 0.258 nan 8.270 nan 0.000 0.430 202 Q N -0.906 118.689 119.800 -0.342 0.000 2.468 202 Q HA -0.201 4.151 4.340 0.020 0.000 0.289 202 Q C -1.255 174.720 176.000 -0.042 0.000 1.299 202 Q CA 0.924 56.637 55.803 -0.150 0.000 0.838 202 Q CB -2.128 26.562 28.738 -0.080 0.000 1.195 202 Q HN 0.311 nan 8.270 nan 0.000 0.456 203 Y N 0.250 120.545 120.300 -0.008 0.000 2.426 203 Y HA 0.361 4.924 4.550 0.020 0.000 0.344 203 Y C 1.249 177.147 175.900 -0.004 0.000 1.256 203 Y CA -0.047 58.049 58.100 -0.007 0.000 1.451 203 Y CB 0.631 39.083 38.460 -0.014 0.000 1.342 203 Y HN -0.032 nan 8.280 nan 0.000 0.600 204 K N 0.442 120.954 120.400 0.187 0.000 2.435 204 K HA 0.754 5.086 4.320 0.020 0.000 0.251 204 K C -1.047 175.593 176.600 0.067 0.000 0.954 204 K CA -1.108 55.238 56.287 0.099 0.000 0.820 204 K CB 2.042 34.588 32.500 0.077 0.000 1.292 204 K HN 0.725 nan 8.250 nan 0.000 0.436 205 A N 1.288 124.139 122.820 0.052 0.000 2.488 205 A HA 0.418 4.750 4.320 0.020 0.000 0.249 205 A C 0.422 178.035 177.584 0.047 0.000 1.083 205 A CA 0.565 52.628 52.037 0.044 0.000 0.768 205 A CB 0.137 19.163 19.000 0.043 0.000 1.017 205 A HN 0.835 nan 8.150 nan 0.000 0.496 206 G N 0.796 109.622 108.800 0.043 0.000 3.227 206 G HA2 0.483 4.455 3.960 0.020 0.000 0.171 206 G HA3 0.483 4.455 3.960 0.020 0.000 0.171 206 G C 0.079 175.013 174.900 0.057 0.000 1.463 206 G CA -0.029 45.096 45.100 0.042 0.000 1.016 206 G HN 0.743 nan 8.290 nan 0.000 0.594 207 S N -0.334 115.396 115.700 0.049 0.000 2.578 207 S HA 0.528 5.010 4.470 0.020 0.000 0.283 207 S C -0.320 174.323 174.600 0.070 0.000 1.195 207 S CA -0.236 58.004 58.200 0.066 0.000 1.050 207 S CB 1.153 64.381 63.200 0.048 0.000 1.012 207 S HN 0.308 nan 8.310 nan 0.000 0.511 208 I N 3.315 123.960 120.570 0.125 0.000 2.328 208 I HA 0.336 4.518 4.170 0.020 0.000 0.287 208 I C -0.880 175.331 176.117 0.156 0.000 1.012 208 I CA -0.386 61.006 61.300 0.153 0.000 1.195 208 I CB 0.741 38.906 38.000 0.275 0.000 1.350 208 I HN 0.425 nan 8.210 nan 0.000 0.464 209 I N 6.053 126.655 120.570 0.053 0.000 2.315 209 I HA 0.178 4.360 4.170 0.020 0.000 0.291 209 I C -0.366 175.729 176.117 -0.035 0.000 1.006 209 I CA -0.110 61.188 61.300 -0.003 0.000 1.265 209 I CB 0.891 38.860 38.000 -0.051 0.000 1.387 209 I HN 0.541 nan 8.210 nan 0.000 0.475 210 W N 6.948 127.985 121.300 -0.439 0.000 2.314 210 W HA 0.336 5.006 4.660 0.016 0.000 0.310 210 W C -0.758 175.503 176.519 -0.430 0.000 1.075 210 W CA -0.514 56.517 57.345 -0.524 0.000 1.253 210 W CB 1.359 30.202 29.460 -1.028 0.000 1.238 210 W HN 0.467 nan 8.180 nan 0.000 0.440 211 N N 4.401 122.913 118.700 -0.313 0.000 2.446 211 N HA 0.363 5.115 4.740 0.020 0.000 0.265 211 N C -1.115 174.302 175.510 -0.154 0.000 0.975 211 N CA -0.325 52.622 53.050 -0.171 0.000 0.928 211 N CB 2.239 40.625 38.487 -0.169 0.000 1.160 211 N HN 0.001 nan 8.380 nan 0.000 0.495 212 V N 0.750 120.665 119.914 0.001 0.000 2.531 212 V HA 0.444 4.576 4.120 0.020 0.000 0.301 212 V C 1.501 177.620 176.094 0.042 0.000 1.034 212 V CA -0.766 61.559 62.300 0.042 0.000 0.865 212 V CB 1.640 33.579 31.823 0.192 0.000 0.995 212 V HN 0.760 nan 8.190 nan 0.000 0.424 213 G N 2.799 111.610 108.800 0.018 0.000 2.480 213 G HA2 -0.134 3.837 3.960 0.020 0.000 0.216 213 G HA3 -0.134 3.837 3.960 0.020 0.000 0.216 213 G C 0.741 175.667 174.900 0.043 0.000 1.200 213 G CA 1.243 46.352 45.100 0.014 0.000 0.782 213 G HN 0.742 nan 8.290 nan 0.000 0.554 214 S N -0.468 115.283 115.700 0.085 0.000 2.733 214 S HA 0.527 5.009 4.470 0.020 0.000 0.307 214 S C -1.122 173.594 174.600 0.193 0.000 1.127 214 S CA -0.811 57.471 58.200 0.138 0.000 1.097 214 S CB 1.034 64.324 63.200 0.151 0.000 1.003 214 S HN 0.261 nan 8.310 nan 0.000 0.477 215 L N 7.057 128.351 121.223 0.118 0.000 2.257 215 L HA 0.661 5.012 4.340 0.020 0.000 0.290 215 L C -0.572 176.297 176.870 -0.003 0.000 1.044 215 L CA 0.178 55.038 54.840 0.033 0.000 0.810 215 L CB 0.332 42.441 42.059 0.082 0.000 1.193 215 L HN 0.890 nan 8.230 nan 0.000 0.425 216 H N 2.741 121.818 119.070 0.012 0.000 2.928 216 H HA 0.828 5.396 4.556 0.020 0.000 0.371 216 H C -1.426 173.875 175.328 -0.046 0.000 1.186 216 H CA -1.320 54.695 56.048 -0.054 0.000 1.134 216 H CB 1.243 30.910 29.762 -0.158 0.000 1.824 216 H HN 0.227 nan 8.280 nan 0.000 0.554 217 V N 2.170 122.157 119.914 0.122 0.000 2.495 217 V HA 0.217 4.349 4.120 0.020 0.000 0.298 217 V C -0.752 175.478 176.094 0.227 0.000 1.031 217 V CA -0.840 61.574 62.300 0.191 0.000 0.871 217 V CB 0.626 32.594 31.823 0.242 0.000 0.988 217 V HN 0.674 nan 8.190 nan 0.000 0.432 218 Y N 2.042 122.485 120.300 0.237 0.000 2.314 218 Y HA 0.133 4.696 4.550 0.021 0.000 0.334 218 Y C 2.011 177.628 175.900 -0.471 0.000 1.266 218 Y CA 0.676 58.768 58.100 -0.012 0.000 1.391 218 Y CB 1.165 39.602 38.460 -0.037 0.000 1.306 218 Y HN 0.793 nan 8.280 nan 0.000 0.558 219 S N 1.513 116.790 115.700 -0.704 0.000 2.400 219 S HA -0.259 4.222 4.470 0.020 0.000 0.232 219 S C 1.706 175.752 174.600 -0.923 0.000 1.025 219 S CA 1.383 58.571 58.200 -1.687 0.000 0.993 219 S CB -0.514 62.122 63.200 -0.939 0.000 0.808 219 S HN 0.814 nan 8.310 nan 0.000 0.478 220 R N 0.300 120.501 120.500 -0.498 0.000 2.285 220 R HA 0.039 4.390 4.340 0.020 0.000 0.213 220 R C 1.098 177.234 176.300 -0.273 0.000 1.068 220 R CA 1.351 57.234 56.100 -0.361 0.000 1.004 220 R CB -0.606 29.462 30.300 -0.387 0.000 0.873 220 R HN 0.474 nan 8.270 nan 0.000 0.467 221 H N -0.919 118.098 119.070 -0.089 0.000 2.594 221 H HA 0.147 4.715 4.556 0.020 0.000 0.279 221 H C 0.673 175.919 175.328 -0.138 0.000 1.042 221 H CA -0.574 55.399 56.048 -0.125 0.000 1.177 221 H CB 0.233 29.915 29.762 -0.135 0.000 1.524 221 H HN 0.114 nan 8.280 nan 0.000 0.537 222 F N 1.174 121.097 119.950 -0.044 0.000 2.216 222 F HA -0.201 4.339 4.527 0.022 0.000 0.300 222 F C 2.281 177.968 175.800 -0.188 0.000 1.085 222 F CA 0.577 58.521 58.000 -0.094 0.000 1.326 222 F CB -1.070 37.926 39.000 -0.007 0.000 1.027 222 F HN 0.309 nan 8.300 nan 0.000 0.497 223 Y N -1.030 119.214 120.300 -0.093 0.000 2.333 223 Y HA -0.100 4.463 4.550 0.022 0.000 0.290 223 Y C 1.959 177.622 175.900 -0.394 0.000 1.144 223 Y CA 0.905 58.689 58.100 -0.526 0.000 1.228 223 Y CB -1.418 36.343 38.460 -1.166 0.000 0.985 223 Y HN 0.044 nan 8.280 nan 0.000 0.542 224 L N -0.203 120.403 121.223 -1.027 0.000 2.027 224 L HA -0.147 4.204 4.340 0.020 0.000 0.206 224 L C 2.519 179.114 176.870 -0.459 0.000 1.074 224 L CA 1.023 55.457 54.840 -0.677 0.000 0.745 224 L CB -0.582 41.072 42.059 -0.676 0.000 0.898 224 L HN 0.191 nan 8.230 nan 0.000 0.433 225 V N -0.037 119.509 119.914 -0.612 0.000 2.295 225 V HA -0.337 3.795 4.120 0.020 0.000 0.246 225 V C 2.162 178.236 176.094 -0.034 0.000 1.049 225 V CA 2.214 64.148 62.300 -0.610 0.000 1.024 225 V CB -0.567 30.970 31.823 -0.476 0.000 0.648 225 V HN 0.487 nan 8.190 nan 0.000 0.447 226 D N -0.777 119.644 120.400 0.035 0.000 2.104 226 D HA -0.265 4.387 4.640 0.020 0.000 0.194 226 D C 2.200 178.708 176.300 0.347 0.000 0.994 226 D CA 1.762 55.896 54.000 0.224 0.000 0.830 226 D CB -0.260 40.706 40.800 0.277 0.000 0.959 226 D HN 0.590 nan 8.370 nan 0.000 0.452 227 H N -1.542 117.693 119.070 0.276 0.000 2.353 227 H HA -0.147 4.421 4.556 0.021 0.000 0.300 227 H C 1.931 177.408 175.328 0.248 0.000 1.090 227 H CA 1.596 57.828 56.048 0.306 0.000 1.327 227 H CB -0.433 29.530 29.762 0.335 0.000 1.383 227 H HN 0.413 nan 8.280 nan 0.000 0.508 228 W N 1.270 122.625 121.300 0.092 0.000 2.358 228 W HA -0.198 4.468 4.660 0.010 0.000 0.303 228 W C 2.591 179.184 176.519 0.123 0.000 1.208 228 W CA 1.405 58.824 57.345 0.123 0.000 1.274 228 W CB -0.899 28.764 29.460 0.338 0.000 1.138 228 W HN 0.333 nan 8.180 nan 0.000 0.515 229 W N 1.600 122.891 121.300 -0.015 0.000 2.350 229 W HA -0.238 4.429 4.660 0.012 0.000 0.289 229 W C 1.595 177.931 176.519 -0.305 0.000 1.215 229 W CA 1.907 59.139 57.345 -0.188 0.000 1.236 229 W CB -0.079 29.393 29.460 0.021 0.000 1.130 229 W HN -0.033 nan 8.180 nan 0.000 0.541 230 K N -1.254 119.029 120.400 -0.195 0.000 2.242 230 K HA -0.030 4.302 4.320 0.020 0.000 0.200 230 K C 1.890 178.275 176.600 -0.358 0.000 1.050 230 K CA 1.709 57.836 56.287 -0.267 0.000 0.981 230 K CB -0.138 32.308 32.500 -0.089 0.000 0.795 230 K HN 0.126 nan 8.250 nan 0.000 0.477 231 T N -4.095 110.198 114.554 -0.435 0.000 2.955 231 T HA 0.221 4.583 4.350 0.020 0.000 0.251 231 T C 1.421 175.901 174.700 -0.367 0.000 1.002 231 T CA 0.601 62.472 62.100 -0.382 0.000 0.970 231 T CB 0.877 69.486 68.868 -0.431 0.000 1.091 231 T HN 0.266 nan 8.240 nan 0.000 0.495 232 G N 1.329 109.801 108.800 -0.547 0.000 2.176 232 G HA2 -0.218 3.754 3.960 0.020 0.000 0.253 232 G HA3 -0.218 3.754 3.960 0.020 0.000 0.253 232 G C -0.241 174.643 174.900 -0.027 0.000 0.979 232 G CA 0.112 44.891 45.100 -0.535 0.000 0.641 232 G HN 0.671 nan 8.290 nan 0.000 0.530 233 E N 0.783 121.029 120.200 0.077 0.000 2.259 233 E HA 0.443 4.804 4.350 0.020 0.000 0.281 233 E C 1.497 178.463 176.600 0.609 0.000 1.027 233 E CA 0.290 56.891 56.400 0.335 0.000 0.838 233 E CB 0.704 30.606 29.700 0.336 0.000 1.066 233 E HN 0.330 nan 8.360 nan 0.000 0.401 234 T N -0.145 114.772 114.554 0.606 0.000 3.129 234 T HA 0.015 4.377 4.350 0.020 0.000 0.251 234 T C 0.031 175.078 174.700 0.578 0.000 1.117 234 T CA 0.102 62.587 62.100 0.643 0.000 1.034 234 T CB -0.119 69.081 68.868 0.552 0.000 0.968 234 T HN 0.469 nan 8.240 nan 0.000 0.526 235 H N -0.169 119.122 119.070 0.367 0.000 3.086 235 H HA 0.578 5.145 4.556 0.019 0.000 0.353 235 H C -1.771 173.682 175.328 0.208 0.000 1.134 235 H CA -1.444 54.744 56.048 0.234 0.000 1.248 235 H CB 1.040 30.883 29.762 0.136 0.000 1.878 235 H HN 0.216 nan 8.280 nan 0.000 0.527 236 I N 1.190 121.435 120.570 -0.543 0.000 2.969 236 I HA 0.491 4.673 4.170 0.020 0.000 0.307 236 I C -0.273 175.560 176.117 -0.473 0.000 1.149 236 I CA -0.960 60.064 61.300 -0.461 0.000 1.008 236 I CB 2.194 39.994 38.000 -0.333 0.000 1.232 236 I HN 0.528 nan 8.210 nan 0.000 0.435 237 S N 1.433 117.012 115.700 -0.203 0.000 2.564 237 S HA 0.165 4.646 4.470 0.020 0.000 0.278 237 S C 0.875 175.481 174.600 0.009 0.000 1.333 237 S CA -0.693 57.493 58.200 -0.023 0.000 1.048 237 S CB 0.898 64.113 63.200 0.024 0.000 0.900 237 S HN 0.736 nan 8.310 nan 0.000 0.505 238 K N 1.558 121.939 120.400 -0.032 0.000 2.362 238 K HA -0.075 4.257 4.320 0.020 0.000 0.200 238 K C 1.365 177.899 176.600 -0.109 0.000 1.046 238 K CA 1.091 57.221 56.287 -0.261 0.000 0.952 238 K CB 0.005 32.273 32.500 -0.386 0.000 0.753 238 K HN 0.478 nan 8.250 nan 0.000 0.466 239 K N 0.109 120.487 120.400 -0.038 0.000 2.044 239 K HA -0.044 4.288 4.320 0.020 0.000 0.204 239 K C 1.380 177.978 176.600 -0.002 0.000 1.049 239 K CA 1.552 57.829 56.287 -0.017 0.000 0.945 239 K CB 0.087 32.583 32.500 -0.006 0.000 0.724 239 K HN 0.075 nan 8.250 nan 0.000 0.440 240 D N -0.415 119.988 120.400 0.005 0.000 2.269 240 D HA -0.099 4.553 4.640 0.020 0.000 0.208 240 D C 0.381 176.679 176.300 -0.004 0.000 0.963 240 D CA 0.551 54.549 54.000 -0.003 0.000 0.864 240 D CB -0.061 40.733 40.800 -0.010 0.000 0.936 240 D HN 0.097 nan 8.370 nan 0.000 0.505 241 Y N 0.000 120.241 120.300 -0.098 0.000 2.660 241 Y HA 0.000 4.561 4.550 0.019 0.000 0.201 241 Y CA 0.000 58.058 58.100 -0.070 0.000 1.940 241 Y CB 0.000 38.439 38.460 -0.035 0.000 1.050 241 Y HN 0.000 nan 8.280 nan 0.000 0.758