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 1eyp_1_B DATA FIRST_RESID 3 DATA SEQUENCE ASITAITVEN LEYPAVVTSP VTGKSYFLGG AGERGLXXXX XXIKFTAIGV DATA SEQUENCE YLEDIAVASL AAKWKGKSSE ELLETLDFYR DIISGPFEKL IRGSKIRELS DATA SEQUENCE GPEYSRKVME NCVAHLKSVG TYGDAEAEAM QKFAEAFKPV NFPPGASVFY DATA SEQUENCE RQSPDGILGL SFSPDTSIPE KEAALIENKA VSSAVLETMI GEHAVSPDLK DATA SEQUENCE RCLAARLPAL LNE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.564 177.584 -0.034 0.000 1.274 3 A CA 0.000 51.995 52.037 -0.070 0.000 0.836 3 A CB 0.000 18.975 19.000 -0.042 0.000 0.831 4 S N 3.127 118.802 115.700 -0.041 0.000 2.216 4 S HA 0.652 5.121 4.470 -0.001 0.000 0.156 4 S C -0.619 173.978 174.600 -0.006 0.000 1.665 4 S CA -0.279 57.913 58.200 -0.014 0.000 1.262 4 S CB -0.635 62.556 63.200 -0.015 0.000 1.207 4 S HN 0.588 nan 8.310 nan 0.000 0.427 5 I N 2.633 123.215 120.570 0.020 0.000 2.646 5 I HA 0.452 4.622 4.170 -0.001 0.000 0.299 5 I C 0.721 176.876 176.117 0.064 0.000 1.036 5 I CA -1.025 60.302 61.300 0.044 0.000 1.074 5 I CB 2.430 40.478 38.000 0.080 0.000 1.258 5 I HN 0.431 nan 8.210 nan 0.000 0.430 6 T N 1.272 115.861 114.554 0.059 0.000 2.849 6 T HA 0.682 5.032 4.350 -0.001 0.000 0.284 6 T C -0.048 174.701 174.700 0.082 0.000 1.004 6 T CA -0.744 61.393 62.100 0.061 0.000 1.021 6 T CB 1.458 70.354 68.868 0.046 0.000 1.013 6 T HN 0.704 nan 8.240 nan 0.000 0.527 7 A N 1.528 124.401 122.820 0.088 0.000 2.305 7 A HA 0.696 5.015 4.320 -0.001 0.000 0.322 7 A C -0.066 177.579 177.584 0.101 0.000 1.187 7 A CA -1.061 51.047 52.037 0.117 0.000 0.825 7 A CB 0.086 19.161 19.000 0.126 0.000 1.164 7 A HN 0.861 nan 8.150 nan 0.000 0.498 8 I N 1.613 122.252 120.570 0.115 0.000 2.392 8 I HA 0.371 4.540 4.170 -0.001 0.000 0.295 8 I C -0.034 176.186 176.117 0.171 0.000 0.985 8 I CA -0.203 61.151 61.300 0.091 0.000 1.221 8 I CB 2.134 40.138 38.000 0.006 0.000 1.366 8 I HN 0.540 nan 8.210 nan 0.000 0.467 9 T N 5.259 119.892 114.554 0.132 0.000 2.807 9 T HA 0.482 4.831 4.350 -0.001 0.000 0.279 9 T C -0.428 174.351 174.700 0.132 0.000 0.993 9 T CA -0.472 61.721 62.100 0.155 0.000 0.970 9 T CB 1.835 70.761 68.868 0.097 0.000 0.950 9 T HN 0.211 nan 8.240 nan 0.000 0.441 10 V N 3.554 123.574 119.914 0.177 0.000 2.325 10 V HA 0.418 4.538 4.120 -0.001 0.000 0.280 10 V C 0.308 176.464 176.094 0.104 0.000 1.016 10 V CA -0.689 61.688 62.300 0.127 0.000 0.818 10 V CB 0.745 32.653 31.823 0.142 0.000 1.019 10 V HN 1.040 nan 8.190 nan 0.000 0.434 11 E N 4.441 124.680 120.200 0.065 0.000 2.416 11 E HA -0.279 4.070 4.350 -0.001 0.000 0.249 11 E C 0.627 177.251 176.600 0.040 0.000 1.124 11 E CA 1.181 57.608 56.400 0.045 0.000 0.732 11 E CB -1.881 27.844 29.700 0.042 0.000 1.286 11 E HN 1.024 nan 8.360 nan 0.000 0.394 12 N N -2.175 116.550 118.700 0.043 0.000 2.972 12 N HA -0.241 4.499 4.740 -0.001 0.000 0.225 12 N C -0.518 175.009 175.510 0.027 0.000 0.883 12 N CA 0.851 53.920 53.050 0.031 0.000 1.010 12 N CB -0.764 37.734 38.487 0.018 0.000 1.052 12 N HN 0.267 nan 8.380 nan 0.000 0.598 13 L N 1.999 123.248 121.223 0.042 0.000 2.259 13 L HA 0.266 4.605 4.340 -0.001 0.000 0.288 13 L C 0.525 177.409 176.870 0.024 0.000 1.051 13 L CA -0.073 54.769 54.840 0.004 0.000 0.824 13 L CB 0.954 43.024 42.059 0.020 0.000 1.206 13 L HN 0.144 nan 8.230 nan 0.000 0.429 14 E N 2.913 123.099 120.200 -0.024 0.000 2.301 14 E HA 0.187 4.536 4.350 -0.001 0.000 0.275 14 E C -1.551 175.012 176.600 -0.062 0.000 1.030 14 E CA -0.574 55.848 56.400 0.037 0.000 0.852 14 E CB 0.951 30.677 29.700 0.043 0.000 1.060 14 E HN 0.358 nan 8.360 nan 0.000 0.401 15 Y N 4.712 125.073 120.300 0.102 0.000 2.464 15 Y HA 0.261 4.811 4.550 -0.001 0.000 0.326 15 Y C -1.918 174.103 175.900 0.202 0.000 0.969 15 Y CA -2.343 55.864 58.100 0.179 0.000 1.270 15 Y CB 1.290 39.822 38.460 0.121 0.000 1.103 15 Y HN 0.404 nan 8.280 nan 0.000 0.491 16 P HA -0.031 nan 4.420 nan 0.000 0.267 16 P C 0.357 177.869 177.300 0.354 0.000 1.200 16 P CA 0.353 63.608 63.100 0.258 0.000 0.772 16 P CB 1.445 33.250 31.700 0.175 0.000 0.855 17 A N 3.314 126.285 122.820 0.252 0.000 1.940 17 A HA -0.018 4.302 4.320 -0.001 0.000 0.219 17 A C 1.100 178.895 177.584 0.353 0.000 1.176 17 A CA 1.547 53.737 52.037 0.256 0.000 0.631 17 A CB -0.499 18.604 19.000 0.172 0.000 0.814 17 A HN 0.465 nan 8.150 nan 0.000 0.446 18 V N -1.582 118.517 119.914 0.307 0.000 3.001 18 V HA 0.627 4.747 4.120 -0.001 0.000 0.314 18 V C -0.781 175.431 176.094 0.196 0.000 1.099 18 V CA -0.528 61.948 62.300 0.294 0.000 0.989 18 V CB 2.080 34.025 31.823 0.203 0.000 1.040 18 V HN 0.098 nan 8.190 nan 0.000 0.434 19 V N 1.228 121.233 119.914 0.151 0.000 3.120 19 V HA 0.601 4.720 4.120 -0.001 0.000 0.303 19 V C -0.736 175.435 176.094 0.129 0.000 1.238 19 V CA -0.478 61.840 62.300 0.030 0.000 1.008 19 V CB 2.933 34.593 31.823 -0.271 0.000 1.064 19 V HN 0.916 nan 8.190 nan 0.000 0.434 20 T N 1.736 116.332 114.554 0.070 0.000 2.841 20 T HA 0.326 4.675 4.350 -0.001 0.000 0.285 20 T C -0.317 174.425 174.700 0.070 0.000 0.991 20 T CA -0.277 61.869 62.100 0.076 0.000 0.966 20 T CB 1.510 70.389 68.868 0.019 0.000 0.962 20 T HN 0.725 nan 8.240 nan 0.000 0.438 21 S N 4.546 120.345 115.700 0.166 0.000 2.488 21 S HA 0.185 4.654 4.470 -0.001 0.000 0.278 21 S C -1.081 173.518 174.600 -0.001 0.000 1.259 21 S CA -1.404 56.854 58.200 0.096 0.000 1.061 21 S CB 0.494 63.832 63.200 0.230 0.000 0.910 21 S HN 0.468 nan 8.310 nan 0.000 0.491 22 P HA 0.012 nan 4.420 nan 0.000 0.233 22 P C 1.194 178.463 177.300 -0.053 0.000 1.167 22 P CA 0.342 63.405 63.100 -0.062 0.000 0.770 22 P CB 0.178 31.822 31.700 -0.094 0.000 0.837 23 V N 0.742 120.626 119.914 -0.051 0.000 2.426 23 V HA -0.082 4.037 4.120 -0.001 0.000 0.242 23 V C 2.697 178.787 176.094 -0.007 0.000 1.036 23 V CA 2.571 64.848 62.300 -0.038 0.000 1.044 23 V CB -1.200 30.591 31.823 -0.053 0.000 0.688 23 V HN 0.276 nan 8.190 nan 0.000 0.462 24 T N -3.485 111.082 114.554 0.021 0.000 3.015 24 T HA 0.287 4.637 4.350 -0.001 0.000 0.250 24 T C 1.612 176.313 174.700 0.003 0.000 1.057 24 T CA 1.060 63.175 62.100 0.026 0.000 1.066 24 T CB 0.790 69.698 68.868 0.066 0.000 0.959 24 T HN 0.929 nan 8.240 nan 0.000 0.488 25 G N 1.808 110.607 108.800 -0.001 0.000 2.184 25 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.264 25 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.264 25 G C 0.030 174.900 174.900 -0.050 0.000 0.975 25 G CA 0.376 45.465 45.100 -0.019 0.000 0.642 25 G HN 0.693 nan 8.290 nan 0.000 0.536 26 K N 0.408 120.754 120.400 -0.090 0.000 2.107 26 K HA 0.602 4.921 4.320 -0.001 0.000 0.251 26 K C -0.013 176.375 176.600 -0.353 0.000 1.012 26 K CA -0.150 55.998 56.287 -0.232 0.000 0.920 26 K CB 1.065 33.367 32.500 -0.330 0.000 1.033 26 K HN 0.116 nan 8.250 nan 0.000 0.478 27 S N 0.840 116.312 115.700 -0.380 0.000 2.472 27 S HA 0.476 4.945 4.470 -0.001 0.000 0.303 27 S C -1.248 173.137 174.600 -0.360 0.000 1.099 27 S CA -0.763 57.286 58.200 -0.251 0.000 1.077 27 S CB 0.396 63.561 63.200 -0.059 0.000 1.031 27 S HN 0.333 nan 8.310 nan 0.000 0.487 28 Y N 1.515 121.857 120.300 0.071 0.000 2.562 28 Y HA 0.711 5.260 4.550 -0.001 0.000 0.343 28 Y C -0.216 175.820 175.900 0.226 0.000 1.025 28 Y CA -1.600 56.553 58.100 0.087 0.000 1.082 28 Y CB 0.844 39.348 38.460 0.074 0.000 1.264 28 Y HN 0.689 nan 8.280 nan 0.000 0.478 29 F N -0.052 120.119 119.950 0.368 0.000 2.538 29 F HA 0.713 5.240 4.527 -0.001 0.000 0.325 29 F C -1.161 174.798 175.800 0.265 0.000 1.066 29 F CA -1.724 56.444 58.000 0.281 0.000 0.946 29 F CB 0.781 39.857 39.000 0.127 0.000 1.199 29 F HN 0.303 nan 8.300 nan 0.000 0.473 30 L N 3.306 124.679 121.223 0.250 0.000 2.433 30 L HA 0.451 4.790 4.340 -0.001 0.000 0.275 30 L C 1.000 177.827 176.870 -0.072 0.000 1.128 30 L CA 0.545 55.243 54.840 -0.238 0.000 0.875 30 L CB 0.760 42.700 42.059 -0.198 0.000 1.171 30 L HN 0.974 nan 8.230 nan 0.000 0.463 31 G N 3.110 111.763 108.800 -0.245 0.000 2.453 31 G HA2 0.454 4.413 3.960 -0.001 0.000 0.215 31 G HA3 0.454 4.413 3.960 -0.001 0.000 0.215 31 G C 0.495 175.354 174.900 -0.069 0.000 1.147 31 G CA 0.590 45.646 45.100 -0.074 0.000 0.802 31 G HN 1.078 nan 8.290 nan 0.000 0.535 32 G N -2.085 106.605 108.800 -0.184 0.000 2.316 32 G HA2 0.642 4.601 3.960 -0.001 0.000 0.296 32 G HA3 0.642 4.601 3.960 -0.001 0.000 0.296 32 G C -1.794 172.940 174.900 -0.276 0.000 1.399 32 G CA 0.122 45.127 45.100 -0.159 0.000 0.833 32 G HN 1.147 nan 8.290 nan 0.000 0.565 33 A N -1.218 121.452 122.820 -0.252 0.000 2.589 33 A HA 1.076 5.396 4.320 -0.001 0.000 0.296 33 A C 0.009 177.463 177.584 -0.216 0.000 1.062 33 A CA 0.447 52.263 52.037 -0.370 0.000 0.686 33 A CB 1.600 20.255 19.000 -0.574 0.000 1.282 33 A HN 2.465 nan 8.150 nan 0.000 0.404 34 G N -0.173 108.511 108.800 -0.194 0.000 2.749 34 G HA2 0.645 4.605 3.960 -0.001 0.000 0.300 34 G HA3 0.645 4.605 3.960 -0.001 0.000 0.300 34 G C -1.367 173.505 174.900 -0.046 0.000 1.352 34 G CA -0.544 44.501 45.100 -0.093 0.000 0.789 34 G HN 0.734 nan 8.290 nan 0.000 0.509 35 E N -0.443 119.751 120.200 -0.010 0.000 2.249 35 E HA 0.743 5.093 4.350 -0.001 0.000 0.263 35 E C -0.664 175.958 176.600 0.036 0.000 0.950 35 E CA -0.866 55.551 56.400 0.028 0.000 0.827 35 E CB 1.878 31.601 29.700 0.038 0.000 1.220 35 E HN 0.157 nan 8.360 nan 0.000 0.411 36 R N 0.127 120.671 120.500 0.073 0.000 2.668 36 R HA 0.746 5.086 4.340 -0.001 0.000 0.272 36 R C -0.365 176.020 176.300 0.143 0.000 1.019 36 R CA -0.782 55.362 56.100 0.075 0.000 0.894 36 R CB 1.759 32.097 30.300 0.064 0.000 1.228 36 R HN 0.818 nan 8.270 nan 0.000 0.460 37 G N 0.688 109.549 108.800 0.102 0.000 2.450 37 G HA2 0.486 4.445 3.960 -0.001 0.000 0.273 37 G HA3 0.486 4.445 3.960 -0.001 0.000 0.273 37 G C -1.675 173.207 174.900 -0.031 0.000 1.221 37 G CA -0.580 44.624 45.100 0.174 0.000 0.900 37 G HN 0.284 nan 8.290 nan 0.000 0.483 46 K N 4.698 125.144 120.400 0.076 0.000 2.270 46 K HA 0.406 4.726 4.320 -0.001 0.000 0.276 46 K C -0.177 176.422 176.600 -0.001 0.000 1.023 46 K CA 0.176 56.533 56.287 0.117 0.000 0.955 46 K CB 1.259 33.784 32.500 0.041 0.000 0.975 46 K HN 0.332 nan 8.250 nan 0.000 0.471 47 F N -0.329 119.643 119.950 0.036 0.000 2.658 47 F HA 0.038 4.564 4.527 -0.001 0.000 0.293 47 F C 0.818 176.648 175.800 0.050 0.000 0.986 47 F CA -0.073 57.956 58.000 0.047 0.000 1.182 47 F CB 0.789 39.823 39.000 0.057 0.000 0.965 47 F HN 0.571 nan 8.300 nan 0.000 0.659 48 T N -1.218 113.481 114.554 0.242 0.000 2.894 48 T HA 0.832 5.182 4.350 -0.001 0.000 0.309 48 T C -0.874 173.903 174.700 0.128 0.000 1.208 48 T CA -0.779 61.412 62.100 0.151 0.000 1.016 48 T CB 1.916 70.882 68.868 0.164 0.000 1.192 48 T HN 0.169 nan 8.240 nan 0.000 0.491 49 A N 2.240 125.133 122.820 0.122 0.000 2.325 49 A HA 0.848 5.167 4.320 -0.001 0.000 0.333 49 A C -0.700 176.976 177.584 0.154 0.000 1.155 49 A CA -0.897 51.228 52.037 0.146 0.000 0.814 49 A CB 0.805 19.952 19.000 0.245 0.000 1.206 49 A HN 0.909 nan 8.150 nan 0.000 0.482 50 I N 1.088 121.674 120.570 0.027 0.000 2.619 50 I HA 0.715 4.885 4.170 -0.001 0.000 0.292 50 I C -0.025 175.898 176.117 -0.323 0.000 1.100 50 I CA -0.116 61.169 61.300 -0.025 0.000 1.043 50 I CB 1.571 39.580 38.000 0.015 0.000 1.239 50 I HN 0.819 nan 8.210 nan 0.000 0.420 51 G N 6.077 114.680 108.800 -0.327 0.000 2.620 51 G HA2 0.638 4.597 3.960 -0.001 0.000 0.301 51 G HA3 0.638 4.597 3.960 -0.001 0.000 0.301 51 G C -1.922 172.863 174.900 -0.192 0.000 1.347 51 G CA -0.376 44.406 45.100 -0.531 0.000 0.971 51 G HN 0.349 nan 8.290 nan 0.000 0.488 52 V N 1.392 121.135 119.914 -0.284 0.000 2.444 52 V HA 0.433 4.552 4.120 -0.001 0.000 0.294 52 V C -1.253 174.656 176.094 -0.309 0.000 1.022 52 V CA -0.799 61.402 62.300 -0.165 0.000 0.850 52 V CB 0.982 32.735 31.823 -0.117 0.000 0.992 52 V HN 0.655 nan 8.190 nan 0.000 0.426 53 Y N 4.603 124.849 120.300 -0.090 0.000 2.341 53 Y HA 0.659 5.208 4.550 -0.001 0.000 0.337 53 Y C 0.128 175.946 175.900 -0.137 0.000 1.014 53 Y CA -0.649 57.366 58.100 -0.141 0.000 1.111 53 Y CB 1.641 40.018 38.460 -0.138 0.000 1.194 53 Y HN 0.426 nan 8.280 nan 0.000 0.462 54 L N 2.550 123.622 121.223 -0.253 0.000 2.331 54 L HA 0.421 4.761 4.340 -0.001 0.000 0.275 54 L C 0.204 176.983 176.870 -0.151 0.000 1.022 54 L CA -1.016 53.672 54.840 -0.253 0.000 0.812 54 L CB 1.651 43.337 42.059 -0.622 0.000 1.257 54 L HN 0.615 nan 8.230 nan 0.000 0.435 55 E N 0.806 121.043 120.200 0.062 0.000 2.415 55 E HA -0.075 4.274 4.350 -0.001 0.000 0.262 55 E C 0.025 176.609 176.600 -0.027 0.000 1.038 55 E CA -0.295 56.062 56.400 -0.072 0.000 0.921 55 E CB 1.050 30.743 29.700 -0.011 0.000 0.950 55 E HN 0.667 nan 8.360 nan 0.000 0.438 56 D N 3.270 123.710 120.400 0.066 0.000 2.310 56 D HA -0.189 4.450 4.640 -0.001 0.000 0.212 56 D C 1.667 178.023 176.300 0.093 0.000 0.965 56 D CA 0.878 55.033 54.000 0.259 0.000 0.879 56 D CB -0.520 40.384 40.800 0.172 0.000 0.921 56 D HN 0.594 nan 8.370 nan 0.000 0.510 57 I N -2.886 117.685 120.570 0.002 0.000 3.176 57 I HA 0.162 4.332 4.170 -0.001 0.000 0.275 57 I C 2.043 178.101 176.117 -0.098 0.000 1.298 57 I CA 0.417 61.711 61.300 -0.011 0.000 1.445 57 I CB -0.274 37.745 38.000 0.033 0.000 1.075 57 I HN -0.017 nan 8.210 nan 0.000 0.482 58 A N 1.578 124.189 122.820 -0.348 0.000 1.978 58 A HA -0.091 4.228 4.320 -0.001 0.000 0.220 58 A C 2.380 179.788 177.584 -0.293 0.000 1.170 58 A CA 2.009 53.475 52.037 -0.952 0.000 0.636 58 A CB -0.949 17.186 19.000 -1.442 0.000 0.810 58 A HN 0.367 nan 8.150 nan 0.000 0.448 59 V N -0.194 119.674 119.914 -0.077 0.000 2.261 59 V HA -0.267 3.852 4.120 -0.001 0.000 0.246 59 V C 3.077 179.177 176.094 0.011 0.000 1.047 59 V CA 1.981 64.265 62.300 -0.028 0.000 1.015 59 V CB -1.313 30.449 31.823 -0.101 0.000 0.642 59 V HN 0.625 nan 8.190 nan 0.000 0.446 60 A N -0.722 122.102 122.820 0.007 0.000 1.883 60 A HA -0.283 4.037 4.320 -0.001 0.000 0.217 60 A C 2.553 180.182 177.584 0.075 0.000 1.186 60 A CA 2.505 54.562 52.037 0.034 0.000 0.624 60 A CB -0.954 18.066 19.000 0.032 0.000 0.822 60 A HN 0.476 nan 8.150 nan 0.000 0.444 61 S N -0.494 115.270 115.700 0.106 0.000 2.351 61 S HA -0.133 4.337 4.470 -0.001 0.000 0.220 61 S C 1.912 176.648 174.600 0.228 0.000 1.035 61 S CA 1.672 59.990 58.200 0.198 0.000 1.031 61 S CB -0.499 62.920 63.200 0.365 0.000 0.928 61 S HN 0.482 nan 8.310 nan 0.000 0.433 62 L N 1.086 122.459 121.223 0.250 0.000 2.201 62 L HA -0.048 4.291 4.340 -0.001 0.000 0.212 62 L C 2.806 179.879 176.870 0.338 0.000 1.105 62 L CA 0.933 56.001 54.840 0.380 0.000 0.775 62 L CB -0.650 41.625 42.059 0.360 0.000 0.913 62 L HN 0.399 nan 8.230 nan 0.000 0.440 63 A N 0.393 123.322 122.820 0.182 0.000 1.940 63 A HA -0.204 4.115 4.320 -0.001 0.000 0.219 63 A C 2.566 180.178 177.584 0.047 0.000 1.176 63 A CA 1.655 53.758 52.037 0.111 0.000 0.631 63 A CB -0.613 18.421 19.000 0.058 0.000 0.814 63 A HN 0.401 nan 8.150 nan 0.000 0.446 64 A N -0.729 122.110 122.820 0.032 0.000 2.032 64 A HA -0.180 4.139 4.320 -0.001 0.000 0.221 64 A C 2.060 179.562 177.584 -0.136 0.000 1.165 64 A CA 2.000 54.018 52.037 -0.031 0.000 0.645 64 A CB -0.257 18.739 19.000 -0.007 0.000 0.807 64 A HN 0.601 nan 8.150 nan 0.000 0.453 65 K N -3.409 116.842 120.400 -0.248 0.000 2.436 65 K HA 0.099 4.418 4.320 -0.001 0.000 0.198 65 K C 0.792 176.901 176.600 -0.819 0.000 1.174 65 K CA 0.351 56.247 56.287 -0.653 0.000 0.951 65 K CB 0.293 32.170 32.500 -1.038 0.000 1.040 65 K HN 0.636 nan 8.250 nan 0.000 0.536 66 W N 2.247 123.568 121.300 0.035 0.000 3.008 66 W HA 0.286 4.946 4.660 0.000 0.000 0.355 66 W C 0.214 176.700 176.519 -0.056 0.000 1.095 66 W CA -0.752 56.577 57.345 -0.027 0.000 1.738 66 W CB 0.503 29.948 29.460 -0.025 0.000 1.091 66 W HN -0.221 nan 8.180 nan 0.000 0.574 67 K N 0.963 121.414 120.400 0.086 0.000 2.448 67 K HA 0.322 4.641 4.320 -0.001 0.000 0.278 67 K C 1.333 177.940 176.600 0.013 0.000 1.009 67 K CA 1.433 57.746 56.287 0.043 0.000 0.995 67 K CB 0.520 33.029 32.500 0.016 0.000 0.917 67 K HN 0.206 nan 8.250 nan 0.000 0.481 68 G N 3.052 111.856 108.800 0.007 0.000 2.336 68 G HA2 -0.226 3.734 3.960 -0.001 0.000 0.233 68 G HA3 -0.226 3.734 3.960 -0.001 0.000 0.233 68 G C -0.279 174.618 174.900 -0.004 0.000 1.053 68 G CA -0.137 44.961 45.100 -0.005 0.000 0.625 68 G HN 0.561 nan 8.290 nan 0.000 0.511 69 K N 2.048 122.453 120.400 0.010 0.000 2.414 69 K HA 0.418 4.737 4.320 -0.001 0.000 0.272 69 K C 1.062 177.639 176.600 -0.038 0.000 0.993 69 K CA 0.656 56.946 56.287 0.006 0.000 0.964 69 K CB 1.158 33.696 32.500 0.064 0.000 0.925 69 K HN 0.756 nan 8.250 nan 0.000 0.487 70 S N 0.476 116.152 115.700 -0.041 0.000 2.669 70 S HA 0.151 4.621 4.470 -0.001 0.000 0.270 70 S C 1.207 175.755 174.600 -0.087 0.000 1.225 70 S CA -0.558 57.612 58.200 -0.050 0.000 0.991 70 S CB 1.402 64.585 63.200 -0.028 0.000 0.987 70 S HN 0.441 nan 8.310 nan 0.000 0.552 71 S N 1.195 116.853 115.700 -0.071 0.000 2.368 71 S HA -0.100 4.370 4.470 -0.001 0.000 0.225 71 S C 1.698 176.266 174.600 -0.054 0.000 1.030 71 S CA 1.662 59.816 58.200 -0.075 0.000 0.999 71 S CB -0.660 62.519 63.200 -0.035 0.000 0.844 71 S HN 0.840 nan 8.310 nan 0.000 0.459 72 E N 1.352 121.535 120.200 -0.028 0.000 2.150 72 E HA -0.093 4.256 4.350 -0.001 0.000 0.193 72 E C 1.940 178.534 176.600 -0.010 0.000 0.985 72 E CA 0.808 57.203 56.400 -0.008 0.000 0.814 72 E CB -0.173 29.525 29.700 -0.003 0.000 0.752 72 E HN 0.570 nan 8.360 nan 0.000 0.466 73 E N 0.329 120.512 120.200 -0.028 0.000 2.046 73 E HA -0.114 4.236 4.350 -0.001 0.000 0.190 73 E C 1.939 178.510 176.600 -0.049 0.000 0.982 73 E CA 0.602 56.992 56.400 -0.017 0.000 0.800 73 E CB -0.017 29.677 29.700 -0.009 0.000 0.756 73 E HN 0.212 nan 8.360 nan 0.000 0.449 74 L N 0.686 121.806 121.223 -0.171 0.000 2.042 74 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 74 L C 2.677 179.495 176.870 -0.087 0.000 1.076 74 L CA 0.533 55.130 54.840 -0.404 0.000 0.749 74 L CB -0.433 41.108 42.059 -0.863 0.000 0.893 74 L HN 0.273 nan 8.230 nan 0.000 0.432 75 L N 0.749 122.002 121.223 0.051 0.000 2.079 75 L HA -0.225 4.115 4.340 -0.001 0.000 0.210 75 L C 2.282 179.284 176.870 0.220 0.000 1.081 75 L CA 1.893 56.872 54.840 0.232 0.000 0.752 75 L CB -0.504 41.627 42.059 0.120 0.000 0.896 75 L HN 0.430 nan 8.230 nan 0.000 0.433 76 E N -2.394 117.878 120.200 0.121 0.000 2.465 76 E HA 0.067 4.416 4.350 -0.001 0.000 0.191 76 E C -0.220 176.453 176.600 0.121 0.000 1.053 76 E CA 0.115 56.575 56.400 0.099 0.000 0.869 76 E CB -0.324 29.412 29.700 0.060 0.000 0.977 76 E HN 0.293 nan 8.360 nan 0.000 0.483 77 T N 1.859 116.508 114.554 0.158 0.000 2.947 77 T HA 0.267 4.616 4.350 -0.001 0.000 0.337 77 T C 1.051 175.879 174.700 0.213 0.000 1.139 77 T CA -0.470 61.724 62.100 0.158 0.000 0.992 77 T CB 0.778 69.720 68.868 0.123 0.000 1.043 77 T HN 0.139 nan 8.240 nan 0.000 0.498 78 L N 1.525 122.866 121.223 0.196 0.000 2.129 78 L HA -0.169 4.170 4.340 -0.001 0.000 0.212 78 L C 2.399 179.373 176.870 0.174 0.000 1.087 78 L CA 1.349 56.304 54.840 0.192 0.000 0.757 78 L CB -0.284 41.831 42.059 0.093 0.000 0.896 78 L HN 0.541 nan 8.230 nan 0.000 0.434 79 D N -0.187 120.330 120.400 0.196 0.000 2.178 79 D HA -0.254 4.385 4.640 -0.001 0.000 0.201 79 D C 2.004 178.413 176.300 0.181 0.000 0.980 79 D CA 0.937 55.093 54.000 0.261 0.000 0.842 79 D CB -0.053 41.008 40.800 0.435 0.000 0.948 79 D HN 0.301 nan 8.370 nan 0.000 0.472 80 F N -0.465 119.220 119.950 -0.442 0.000 2.102 80 F HA -0.261 4.266 4.527 -0.001 0.000 0.298 80 F C 1.629 177.013 175.800 -0.693 0.000 1.105 80 F CA 1.345 58.615 58.000 -1.216 0.000 1.239 80 F CB -0.245 37.789 39.000 -1.610 0.000 0.991 80 F HN 0.011 nan 8.300 nan 0.000 0.474 81 Y N 0.362 120.393 120.300 -0.449 0.000 2.352 81 Y HA -0.078 4.471 4.550 -0.001 0.000 0.292 81 Y C 2.470 178.209 175.900 -0.269 0.000 1.136 81 Y CA 1.117 58.953 58.100 -0.439 0.000 1.227 81 Y CB -0.520 37.791 38.460 -0.248 0.000 0.991 81 Y HN -0.048 nan 8.280 nan 0.000 0.545 82 R N 0.030 120.509 120.500 -0.034 0.000 2.092 82 R HA -0.145 4.194 4.340 -0.001 0.000 0.231 82 R C 1.340 177.624 176.300 -0.027 0.000 1.119 82 R CA 1.482 57.577 56.100 -0.008 0.000 0.970 82 R CB -0.305 30.023 30.300 0.045 0.000 0.864 82 R HN 0.383 nan 8.270 nan 0.000 0.440 83 D N 0.647 121.037 120.400 -0.017 0.000 2.178 83 D HA -0.074 4.566 4.640 -0.001 0.000 0.202 83 D C 1.917 178.210 176.300 -0.013 0.000 0.974 83 D CA 0.920 54.952 54.000 0.052 0.000 0.841 83 D CB 0.033 40.992 40.800 0.265 0.000 0.953 83 D HN 0.227 nan 8.370 nan 0.000 0.478 84 I N 0.649 121.126 120.570 -0.155 0.000 2.193 84 I HA -0.193 3.977 4.170 -0.001 0.000 0.240 84 I C 2.420 178.507 176.117 -0.049 0.000 1.084 84 I CA 0.608 61.873 61.300 -0.059 0.000 1.365 84 I CB -0.116 37.714 38.000 -0.282 0.000 1.064 84 I HN -0.100 nan 8.210 nan 0.000 0.410 85 I N 0.234 120.752 120.570 -0.087 0.000 2.194 85 I HA -0.291 3.878 4.170 -0.001 0.000 0.246 85 I C 1.545 177.591 176.117 -0.118 0.000 1.093 85 I CA 1.497 62.748 61.300 -0.081 0.000 1.355 85 I CB -0.286 37.669 38.000 -0.075 0.000 1.046 85 I HN 0.134 nan 8.210 nan 0.000 0.413 86 S N 0.322 115.941 115.700 -0.134 0.000 2.601 86 S HA 0.285 4.754 4.470 -0.001 0.000 0.244 86 S C 0.672 175.105 174.600 -0.279 0.000 1.001 86 S CA -0.290 57.813 58.200 -0.160 0.000 0.984 86 S CB 0.291 63.446 63.200 -0.076 0.000 0.842 86 S HN 0.454 nan 8.310 nan 0.000 0.474 87 G N 3.333 111.813 108.800 -0.533 0.000 2.544 87 G HA2 0.296 4.255 3.960 -0.001 0.000 0.242 87 G HA3 0.296 4.255 3.960 -0.001 0.000 0.242 87 G C -2.388 171.899 174.900 -1.022 0.000 1.247 87 G CA -1.185 43.381 45.100 -0.889 0.000 0.840 87 G HN 0.085 nan 8.290 nan 0.000 0.578 88 P HA 0.213 nan 4.420 nan 0.000 0.230 88 P C -1.134 176.169 177.300 0.005 0.000 1.791 88 P CA 0.082 63.078 63.100 -0.172 0.000 1.020 88 P CB -0.910 30.795 31.700 0.009 0.000 1.977 89 F N -2.743 117.237 119.950 0.051 0.000 2.746 89 F HA 0.468 4.994 4.527 -0.001 0.000 0.311 89 F C -0.658 175.185 175.800 0.071 0.000 1.135 89 F CA -1.833 56.199 58.000 0.054 0.000 0.954 89 F CB 0.689 39.726 39.000 0.061 0.000 1.276 89 F HN -0.165 nan 8.300 nan 0.000 0.440 90 E N 1.679 122.084 120.200 0.342 0.000 2.398 90 E HA 0.417 4.767 4.350 -0.001 0.000 0.263 90 E C -1.225 175.635 176.600 0.433 0.000 1.046 90 E CA -0.239 56.349 56.400 0.313 0.000 0.908 90 E CB 0.810 30.692 29.700 0.304 0.000 0.963 90 E HN 0.596 nan 8.360 nan 0.000 0.431 91 K N 2.486 123.073 120.400 0.311 0.000 2.328 91 K HA 0.548 4.867 4.320 -0.001 0.000 0.246 91 K C -1.427 175.258 176.600 0.142 0.000 0.955 91 K CA -0.792 55.647 56.287 0.252 0.000 0.817 91 K CB 1.714 34.314 32.500 0.167 0.000 1.208 91 K HN 0.244 nan 8.250 nan 0.000 0.432 92 L N 2.917 124.158 121.223 0.030 0.000 2.441 92 L HA 0.550 4.889 4.340 -0.001 0.000 0.270 92 L C -1.771 175.170 176.870 0.118 0.000 0.973 92 L CA -0.323 54.482 54.840 -0.058 0.000 0.842 92 L CB 1.047 42.765 42.059 -0.569 0.000 1.239 92 L HN 0.629 nan 8.230 nan 0.000 0.406 93 I N 4.914 125.595 120.570 0.184 0.000 2.354 93 I HA 0.524 4.693 4.170 -0.001 0.000 0.292 93 I C -0.118 176.112 176.117 0.189 0.000 0.989 93 I CA -0.572 60.859 61.300 0.218 0.000 1.188 93 I CB 1.356 39.491 38.000 0.226 0.000 1.342 93 I HN 0.514 nan 8.210 nan 0.000 0.457 94 R N 4.802 125.383 120.500 0.134 0.000 2.387 94 R HA 0.633 4.972 4.340 -0.001 0.000 0.314 94 R C -0.647 175.641 176.300 -0.020 0.000 0.958 94 R CA -0.488 55.499 56.100 -0.188 0.000 0.846 94 R CB 1.879 32.069 30.300 -0.183 0.000 1.147 94 R HN 0.840 nan 8.270 nan 0.000 0.447 95 G N 1.524 110.208 108.800 -0.194 0.000 2.416 95 G HA2 0.438 4.398 3.960 -0.001 0.000 0.324 95 G HA3 0.438 4.398 3.960 -0.001 0.000 0.324 95 G C -1.148 173.633 174.900 -0.200 0.000 1.194 95 G CA -0.257 44.796 45.100 -0.078 0.000 0.922 95 G HN 0.493 nan 8.290 nan 0.000 0.467 96 S N 0.981 116.639 115.700 -0.069 0.000 2.532 96 S HA 0.455 4.924 4.470 -0.001 0.000 0.299 96 S C -0.346 174.228 174.600 -0.043 0.000 1.105 96 S CA -0.761 57.389 58.200 -0.084 0.000 1.018 96 S CB 1.776 64.936 63.200 -0.066 0.000 1.021 96 S HN 0.467 nan 8.310 nan 0.000 0.483 97 K N 2.145 122.513 120.400 -0.054 0.000 2.322 97 K HA 0.371 4.690 4.320 -0.001 0.000 0.283 97 K C 0.682 177.297 176.600 0.025 0.000 1.042 97 K CA -0.020 56.267 56.287 -0.001 0.000 0.958 97 K CB 0.230 32.749 32.500 0.032 0.000 0.984 97 K HN 0.528 nan 8.250 nan 0.000 0.473 98 I N 1.548 122.136 120.570 0.029 0.000 3.081 98 I HA 0.028 4.197 4.170 -0.001 0.000 0.274 98 I C 0.339 176.428 176.117 -0.046 0.000 1.178 98 I CA 0.397 61.693 61.300 -0.007 0.000 1.460 98 I CB 0.281 38.272 38.000 -0.015 0.000 1.137 98 I HN 0.318 nan 8.210 nan 0.000 0.443 99 R N 1.396 121.866 120.500 -0.049 0.000 2.621 99 R HA 0.289 4.628 4.340 -0.001 0.000 0.292 99 R C -0.383 175.947 176.300 0.049 0.000 0.969 99 R CA -0.661 55.394 56.100 -0.076 0.000 0.887 99 R CB 2.154 32.276 30.300 -0.297 0.000 1.180 99 R HN 0.027 nan 8.270 nan 0.000 0.450 100 E N 3.519 123.753 120.200 0.058 0.000 2.452 100 E HA 0.066 4.415 4.350 -0.001 0.000 0.261 100 E C -1.059 175.643 176.600 0.172 0.000 0.987 100 E CA 0.328 56.796 56.400 0.114 0.000 0.926 100 E CB 0.538 30.287 29.700 0.081 0.000 0.934 100 E HN 0.338 nan 8.360 nan 0.000 0.452 101 L N 3.102 124.467 121.223 0.237 0.000 2.434 101 L HA 0.296 4.636 4.340 -0.001 0.000 0.260 101 L C -0.178 176.896 176.870 0.340 0.000 0.983 101 L CA -0.884 54.124 54.840 0.280 0.000 0.820 101 L CB 2.215 44.465 42.059 0.318 0.000 1.361 101 L HN 0.671 nan 8.230 nan 0.000 0.410 102 S N 0.135 116.002 115.700 0.278 0.000 2.669 102 S HA 0.397 4.867 4.470 -0.001 0.000 0.270 102 S C 1.094 175.946 174.600 0.421 0.000 1.225 102 S CA 0.048 58.397 58.200 0.248 0.000 0.991 102 S CB 1.469 64.755 63.200 0.144 0.000 0.987 102 S HN 0.790 nan 8.310 nan 0.000 0.552 103 G N 1.159 110.169 108.800 0.351 0.000 2.480 103 G HA2 -0.080 3.879 3.960 -0.001 0.000 0.216 103 G HA3 -0.080 3.879 3.960 -0.001 0.000 0.216 103 G C -1.067 174.123 174.900 0.483 0.000 1.200 103 G CA 0.878 46.340 45.100 0.603 0.000 0.782 103 G HN 0.653 nan 8.290 nan 0.000 0.554 104 P HA -0.067 nan 4.420 nan 0.000 0.216 104 P C 1.696 179.063 177.300 0.113 0.000 1.153 104 P CA 1.480 64.677 63.100 0.161 0.000 0.858 104 P CB -0.039 31.730 31.700 0.115 0.000 0.789 105 E N -1.558 118.732 120.200 0.149 0.000 2.038 105 E HA -0.254 4.095 4.350 -0.001 0.000 0.195 105 E C 2.112 178.762 176.600 0.084 0.000 1.000 105 E CA 1.304 57.769 56.400 0.109 0.000 0.803 105 E CB -0.886 28.904 29.700 0.150 0.000 0.750 105 E HN 0.324 nan 8.360 nan 0.000 0.448 106 Y N 2.065 122.407 120.300 0.069 0.000 2.145 106 Y HA -0.209 4.340 4.550 -0.001 0.000 0.286 106 Y C 2.462 178.310 175.900 -0.086 0.000 1.145 106 Y CA 1.791 59.889 58.100 -0.004 0.000 1.148 106 Y CB -0.309 38.134 38.460 -0.029 0.000 0.981 106 Y HN 0.012 nan 8.280 nan 0.000 0.507 107 S N 0.474 115.981 115.700 -0.322 0.000 2.607 107 S HA -0.050 4.420 4.470 -0.001 0.000 0.224 107 S C 2.026 176.414 174.600 -0.353 0.000 0.969 107 S CA 0.392 58.265 58.200 -0.545 0.000 0.927 107 S CB -0.473 62.317 63.200 -0.684 0.000 0.772 107 S HN 0.554 nan 8.310 nan 0.000 0.533 108 R N 1.907 122.261 120.500 -0.244 0.000 2.075 108 R HA -0.088 4.251 4.340 -0.001 0.000 0.230 108 R C 2.399 178.565 176.300 -0.224 0.000 1.140 108 R CA 1.738 57.728 56.100 -0.184 0.000 0.928 108 R CB -0.385 29.840 30.300 -0.126 0.000 0.834 108 R HN 0.493 nan 8.270 nan 0.000 0.429 109 K N 0.177 120.425 120.400 -0.253 0.000 2.009 109 K HA -0.142 4.178 4.320 -0.001 0.000 0.210 109 K C 2.042 178.483 176.600 -0.264 0.000 1.049 109 K CA 1.757 57.900 56.287 -0.240 0.000 0.929 109 K CB -0.451 31.906 32.500 -0.239 0.000 0.714 109 K HN 0.176 nan 8.250 nan 0.000 0.440 110 V N 1.263 120.973 119.914 -0.340 0.000 2.324 110 V HA -0.297 3.823 4.120 -0.001 0.000 0.250 110 V C 2.088 177.993 176.094 -0.316 0.000 1.060 110 V CA 2.163 64.276 62.300 -0.311 0.000 1.042 110 V CB -0.279 31.345 31.823 -0.331 0.000 0.650 110 V HN 0.428 nan 8.190 nan 0.000 0.450 111 M N -0.636 118.748 119.600 -0.360 0.000 2.175 111 M HA -0.159 4.320 4.480 -0.001 0.000 0.264 111 M C 2.136 178.258 176.300 -0.296 0.000 1.063 111 M CA 2.290 57.342 55.300 -0.413 0.000 1.119 111 M CB -0.458 31.919 32.600 -0.373 0.000 1.377 111 M HN 0.465 nan 8.290 nan 0.000 0.415 112 E N 0.354 120.411 120.200 -0.238 0.000 2.047 112 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 112 E C 1.776 178.260 176.600 -0.192 0.000 0.987 112 E CA 0.968 57.248 56.400 -0.200 0.000 0.799 112 E CB -0.102 29.498 29.700 -0.168 0.000 0.752 112 E HN 0.464 nan 8.360 nan 0.000 0.449 113 N N 0.503 119.093 118.700 -0.183 0.000 2.149 113 N HA -0.149 4.590 4.740 -0.001 0.000 0.188 113 N C 1.844 177.279 175.510 -0.124 0.000 1.019 113 N CA 0.944 53.907 53.050 -0.145 0.000 0.857 113 N CB -0.543 37.856 38.487 -0.146 0.000 0.997 113 N HN 0.218 nan 8.380 nan 0.000 0.426 114 C N 0.113 119.311 119.300 -0.171 0.000 2.446 114 C HA -0.003 4.456 4.460 -0.001 0.000 0.277 114 C C 2.862 177.779 174.990 -0.122 0.000 1.275 114 C CA 0.265 59.205 59.018 -0.131 0.000 1.727 114 C CB -0.854 26.750 27.740 -0.227 0.000 2.010 114 C HN 0.223 nan 8.230 nan 0.000 0.486 115 V N 1.436 121.209 119.914 -0.234 0.000 2.358 115 V HA -0.168 3.952 4.120 -0.001 0.000 0.246 115 V C 2.681 178.557 176.094 -0.363 0.000 1.047 115 V CA 2.037 64.087 62.300 -0.417 0.000 1.035 115 V CB -1.400 30.131 31.823 -0.488 0.000 0.658 115 V HN 0.585 nan 8.190 nan 0.000 0.452 116 A N 0.319 123.005 122.820 -0.224 0.000 1.849 116 A HA -0.351 3.968 4.320 -0.001 0.000 0.217 116 A C 2.158 179.678 177.584 -0.107 0.000 1.202 116 A CA 2.645 54.586 52.037 -0.160 0.000 0.629 116 A CB -1.055 17.879 19.000 -0.109 0.000 0.834 116 A HN 0.751 nan 8.150 nan 0.000 0.447 117 H N -0.055 118.946 119.070 -0.114 0.000 2.265 117 H HA -0.116 4.440 4.556 -0.001 0.000 0.295 117 H C 1.748 177.048 175.328 -0.047 0.000 1.084 117 H CA 2.186 58.200 56.048 -0.057 0.000 1.261 117 H CB -0.518 29.214 29.762 -0.051 0.000 1.360 117 H HN 0.326 nan 8.280 nan 0.000 0.487 118 L N -0.054 121.007 121.223 -0.270 0.000 2.129 118 L HA -0.224 4.115 4.340 -0.001 0.000 0.212 118 L C 2.539 179.318 176.870 -0.152 0.000 1.087 118 L CA 1.741 56.451 54.840 -0.216 0.000 0.757 118 L CB -0.335 41.752 42.059 0.046 0.000 0.896 118 L HN 0.381 nan 8.230 nan 0.000 0.434 119 K N -0.710 119.582 120.400 -0.180 0.000 2.137 119 K HA -0.067 4.252 4.320 -0.001 0.000 0.202 119 K C 2.361 178.901 176.600 -0.100 0.000 1.052 119 K CA 1.316 57.540 56.287 -0.104 0.000 0.961 119 K CB 0.027 32.433 32.500 -0.156 0.000 0.741 119 K HN 0.355 nan 8.250 nan 0.000 0.452 120 S N 1.214 116.837 115.700 -0.130 0.000 2.382 120 S HA -0.101 4.369 4.470 -0.001 0.000 0.228 120 S C 1.932 176.482 174.600 -0.083 0.000 1.027 120 S CA 1.180 59.331 58.200 -0.082 0.000 0.991 120 S CB -0.774 62.403 63.200 -0.040 0.000 0.823 120 S HN 0.163 nan 8.310 nan 0.000 0.469 121 V N -0.923 118.886 119.914 -0.175 0.000 3.544 121 V HA 0.594 4.713 4.120 -0.001 0.000 0.304 121 V C 1.306 177.349 176.094 -0.085 0.000 1.256 121 V CA -0.196 62.024 62.300 -0.133 0.000 1.232 121 V CB -1.450 30.242 31.823 -0.219 0.000 1.065 121 V HN 0.750 nan 8.190 nan 0.000 0.423 122 G N 0.494 109.256 108.800 -0.063 0.000 2.341 122 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.292 122 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.292 122 G C 0.406 175.300 174.900 -0.010 0.000 1.021 122 G CA 0.837 45.922 45.100 -0.024 0.000 0.905 122 G HN 1.126 nan 8.290 nan 0.000 0.508 123 T N -0.794 113.755 114.554 -0.009 0.000 3.732 123 T HA 0.436 4.785 4.350 -0.001 0.000 0.234 123 T C -0.677 174.073 174.700 0.082 0.000 1.146 123 T CA -0.501 61.609 62.100 0.017 0.000 1.454 123 T CB -0.131 68.736 68.868 -0.001 0.000 0.910 123 T HN 0.566 nan 8.240 nan 0.000 0.640 124 Y N 1.335 121.604 120.300 -0.052 0.000 2.562 124 Y HA 0.638 5.188 4.550 -0.001 0.000 0.363 124 Y C 0.629 176.513 175.900 -0.027 0.000 0.991 124 Y CA -1.054 57.021 58.100 -0.042 0.000 1.121 124 Y CB 0.078 38.506 38.460 -0.054 0.000 1.159 124 Y HN 0.446 nan 8.280 nan 0.000 0.651 125 G N 0.978 109.651 108.800 -0.211 0.000 2.494 125 G HA2 0.020 3.980 3.960 -0.001 0.000 0.270 125 G HA3 0.020 3.980 3.960 -0.001 0.000 0.270 125 G C 0.459 175.169 174.900 -0.317 0.000 1.423 125 G CA -0.054 44.923 45.100 -0.205 0.000 1.055 125 G HN 0.368 nan 8.290 nan 0.000 0.536 126 D N -0.140 120.145 120.400 -0.191 0.000 2.097 126 D HA -0.091 4.548 4.640 -0.001 0.000 0.197 126 D C 2.726 178.931 176.300 -0.159 0.000 0.984 126 D CA 1.509 55.406 54.000 -0.172 0.000 0.826 126 D CB -0.563 40.181 40.800 -0.093 0.000 0.973 126 D HN 0.319 nan 8.370 nan 0.000 0.460 127 A N 1.017 123.769 122.820 -0.113 0.000 1.908 127 A HA -0.217 4.102 4.320 -0.001 0.000 0.218 127 A C 2.063 179.598 177.584 -0.081 0.000 1.181 127 A CA 1.659 53.654 52.037 -0.070 0.000 0.627 127 A CB -0.472 18.504 19.000 -0.040 0.000 0.818 127 A HN 0.071 nan 8.150 nan 0.000 0.445 128 E N -0.087 120.026 120.200 -0.145 0.000 2.150 128 E HA 0.048 4.397 4.350 -0.001 0.000 0.193 128 E C 2.142 178.629 176.600 -0.188 0.000 0.985 128 E CA 1.156 57.480 56.400 -0.126 0.000 0.814 128 E CB -0.429 29.196 29.700 -0.125 0.000 0.752 128 E HN 0.593 nan 8.360 nan 0.000 0.466 129 A N 0.829 123.400 122.820 -0.416 0.000 1.897 129 A HA -0.163 4.156 4.320 -0.001 0.000 0.215 129 A C 1.923 179.477 177.584 -0.050 0.000 1.181 129 A CA 1.303 53.154 52.037 -0.310 0.000 0.620 129 A CB -0.323 18.441 19.000 -0.394 0.000 0.821 129 A HN 0.183 nan 8.150 nan 0.000 0.443 130 E N 0.024 120.194 120.200 -0.050 0.000 2.072 130 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 130 E C 2.293 178.932 176.600 0.065 0.000 0.985 130 E CA 0.866 57.275 56.400 0.014 0.000 0.801 130 E CB -0.302 29.401 29.700 0.004 0.000 0.750 130 E HN 0.599 nan 8.360 nan 0.000 0.452 131 A N 1.428 124.288 122.820 0.066 0.000 1.883 131 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 131 A C 2.143 179.848 177.584 0.201 0.000 1.186 131 A CA 1.409 53.524 52.037 0.130 0.000 0.624 131 A CB -0.339 18.733 19.000 0.119 0.000 0.822 131 A HN 0.122 nan 8.150 nan 0.000 0.444 132 M N -0.950 118.745 119.600 0.160 0.000 2.279 132 M HA -0.123 4.357 4.480 -0.001 0.000 0.264 132 M C 2.145 178.551 176.300 0.176 0.000 1.062 132 M CA 1.651 57.032 55.300 0.134 0.000 1.099 132 M CB -1.110 31.551 32.600 0.102 0.000 1.394 132 M HN 0.618 nan 8.290 nan 0.000 0.426 133 Q N 0.936 120.831 119.800 0.159 0.000 2.020 133 Q HA -0.117 4.223 4.340 -0.001 0.000 0.198 133 Q C 1.977 178.101 176.000 0.205 0.000 0.974 133 Q CA 1.838 57.732 55.803 0.152 0.000 0.829 133 Q CB -0.298 28.502 28.738 0.104 0.000 0.894 133 Q HN 0.455 nan 8.270 nan 0.000 0.433 134 K N -0.884 119.638 120.400 0.203 0.000 2.152 134 K HA -0.177 4.142 4.320 -0.001 0.000 0.206 134 K C 2.008 178.794 176.600 0.309 0.000 1.048 134 K CA 1.335 57.747 56.287 0.208 0.000 0.933 134 K CB -0.403 32.198 32.500 0.168 0.000 0.721 134 K HN 0.338 nan 8.250 nan 0.000 0.447 135 F N 0.664 120.734 119.950 0.199 0.000 2.113 135 F HA -0.174 4.352 4.527 -0.001 0.000 0.297 135 F C 2.069 178.090 175.800 0.369 0.000 1.103 135 F CA 1.251 59.428 58.000 0.295 0.000 1.248 135 F CB -0.139 39.010 39.000 0.248 0.000 0.999 135 F HN 0.101 nan 8.300 nan 0.000 0.475 136 A N 0.283 123.468 122.820 0.609 0.000 1.902 136 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 136 A C 2.060 179.877 177.584 0.388 0.000 1.181 136 A CA 1.684 53.986 52.037 0.442 0.000 0.623 136 A CB -0.763 18.376 19.000 0.231 0.000 0.818 136 A HN 0.422 nan 8.150 nan 0.000 0.443 137 E N 0.144 120.520 120.200 0.294 0.000 2.049 137 E HA -0.238 4.111 4.350 -0.001 0.000 0.198 137 E C 2.361 179.084 176.600 0.206 0.000 1.007 137 E CA 1.457 57.981 56.400 0.206 0.000 0.809 137 E CB -0.946 28.848 29.700 0.158 0.000 0.749 137 E HN 0.568 nan 8.360 nan 0.000 0.450 138 A N 0.372 123.338 122.820 0.244 0.000 1.958 138 A HA -0.209 4.110 4.320 -0.001 0.000 0.221 138 A C 2.103 179.711 177.584 0.040 0.000 1.178 138 A CA 1.704 53.847 52.037 0.178 0.000 0.642 138 A CB -0.856 18.267 19.000 0.205 0.000 0.816 138 A HN 0.209 nan 8.150 nan 0.000 0.453 139 F N -0.349 119.660 119.950 0.099 0.000 2.416 139 F HA 0.042 4.569 4.527 -0.001 0.000 0.296 139 F C 2.171 177.931 175.800 -0.067 0.000 1.099 139 F CA 1.190 59.178 58.000 -0.019 0.000 1.427 139 F CB -0.133 39.009 39.000 0.237 0.000 1.079 139 F HN 0.107 nan 8.300 nan 0.000 0.536 140 K N 0.418 120.927 120.400 0.181 0.000 2.059 140 K HA -0.188 4.132 4.320 -0.001 0.000 0.212 140 K C -0.625 175.970 176.600 -0.008 0.000 1.050 140 K CA 1.843 58.185 56.287 0.092 0.000 0.927 140 K CB -1.617 30.935 32.500 0.087 0.000 0.714 140 K HN 0.241 nan 8.250 nan 0.000 0.447 141 P HA 0.018 nan 4.420 nan 0.000 0.242 141 P C -0.270 176.900 177.300 -0.217 0.000 1.197 141 P CA 0.610 63.640 63.100 -0.115 0.000 0.765 141 P CB 0.187 31.829 31.700 -0.097 0.000 0.936 142 V N 0.697 120.417 119.914 -0.324 0.000 2.732 142 V HA 0.444 4.563 4.120 -0.001 0.000 0.310 142 V C -0.057 175.770 176.094 -0.444 0.000 1.053 142 V CA -0.723 61.256 62.300 -0.534 0.000 0.957 142 V CB 1.701 32.882 31.823 -1.070 0.000 1.018 142 V HN 0.008 nan 8.190 nan 0.000 0.452 143 N N 1.089 119.477 118.700 -0.521 0.000 2.310 143 N HA 0.533 5.272 4.740 -0.001 0.000 0.292 143 N C -1.603 173.651 175.510 -0.427 0.000 1.049 143 N CA -0.493 52.371 53.050 -0.310 0.000 0.849 143 N CB 1.384 39.791 38.487 -0.133 0.000 1.532 143 N HN 0.410 nan 8.380 nan 0.000 0.479 144 F N 3.585 123.533 119.950 -0.004 0.000 2.291 144 F HA 0.460 4.987 4.527 -0.001 0.000 0.368 144 F C -1.913 173.890 175.800 0.005 0.000 1.085 144 F CA -1.844 56.151 58.000 -0.009 0.000 1.165 144 F CB 1.126 40.114 39.000 -0.020 0.000 1.429 144 F HN 0.299 nan 8.300 nan 0.000 0.503 145 P HA 0.084 nan 4.420 nan 0.000 0.273 145 P C -2.415 174.941 177.300 0.094 0.000 1.250 145 P CA -1.143 62.007 63.100 0.082 0.000 0.793 145 P CB -0.013 31.709 31.700 0.035 0.000 1.011 146 P HA -0.039 nan 4.420 nan 0.000 0.265 146 P C 0.774 178.096 177.300 0.037 0.000 1.193 146 P CA 1.149 64.274 63.100 0.042 0.000 0.765 146 P CB 0.127 31.837 31.700 0.016 0.000 0.823 147 G N 1.825 110.644 108.800 0.032 0.000 2.279 147 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.223 147 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.223 147 G C 0.442 175.363 174.900 0.036 0.000 1.015 147 G CA 0.125 45.237 45.100 0.020 0.000 0.621 147 G HN 0.860 nan 8.290 nan 0.000 0.506 148 A N 0.043 122.912 122.820 0.083 0.000 2.429 148 A HA 0.707 5.026 4.320 -0.001 0.000 0.242 148 A C 0.659 178.324 177.584 0.135 0.000 1.088 148 A CA 1.510 53.634 52.037 0.145 0.000 0.784 148 A CB 0.431 19.569 19.000 0.230 0.000 1.038 148 A HN 1.312 nan 8.150 nan 0.000 0.501 149 S N -1.569 114.233 115.700 0.171 0.000 2.595 149 S HA 0.591 5.061 4.470 -0.001 0.000 0.281 149 S C -1.037 173.585 174.600 0.038 0.000 1.117 149 S CA -0.450 57.737 58.200 -0.022 0.000 0.873 149 S CB 1.764 64.855 63.200 -0.182 0.000 1.108 149 S HN 1.321 nan 8.310 nan 0.000 0.477 150 V N 2.228 121.961 119.914 -0.302 0.000 2.680 150 V HA 0.752 4.871 4.120 -0.001 0.000 0.309 150 V C -2.036 173.660 176.094 -0.663 0.000 1.052 150 V CA -0.608 61.504 62.300 -0.313 0.000 0.908 150 V CB 1.222 32.824 31.823 -0.367 0.000 1.001 150 V HN 0.783 nan 8.190 nan 0.000 0.431 151 F N 6.292 125.954 119.950 -0.481 0.000 2.460 151 F HA 0.567 5.094 4.527 -0.001 0.000 0.341 151 F C -0.786 174.778 175.800 -0.393 0.000 1.130 151 F CA -0.436 57.360 58.000 -0.339 0.000 0.962 151 F CB 1.668 40.507 39.000 -0.268 0.000 1.171 151 F HN 0.437 nan 8.300 nan 0.000 0.436 152 Y N 2.931 123.263 120.300 0.052 0.000 2.385 152 Y HA 0.406 4.955 4.550 -0.001 0.000 0.341 152 Y C 0.328 176.258 175.900 0.050 0.000 0.965 152 Y CA -0.737 57.389 58.100 0.043 0.000 1.180 152 Y CB 1.014 39.527 38.460 0.088 0.000 1.139 152 Y HN 0.407 nan 8.280 nan 0.000 0.502 153 R N 3.734 124.328 120.500 0.158 0.000 2.215 153 R HA 0.204 4.543 4.340 -0.001 0.000 0.337 153 R C -0.754 175.619 176.300 0.123 0.000 1.010 153 R CA -0.474 55.693 56.100 0.111 0.000 0.871 153 R CB 0.687 31.022 30.300 0.059 0.000 1.134 153 R HN 0.726 nan 8.270 nan 0.000 0.477 154 Q N 3.380 123.257 119.800 0.129 0.000 2.406 154 Q HA 0.098 4.438 4.340 -0.001 0.000 0.242 154 Q C -0.883 175.177 176.000 0.100 0.000 1.036 154 Q CA -0.153 55.714 55.803 0.107 0.000 0.904 154 Q CB 1.198 29.988 28.738 0.086 0.000 1.244 154 Q HN 0.576 nan 8.270 nan 0.000 0.478 155 S N 4.616 120.366 115.700 0.084 0.000 2.548 155 S HA 0.280 4.750 4.470 -0.001 0.000 0.277 155 S C -1.503 173.122 174.600 0.042 0.000 1.315 155 S CA -1.369 56.876 58.200 0.073 0.000 1.050 155 S CB 0.864 64.102 63.200 0.063 0.000 0.918 155 S HN 0.612 nan 8.310 nan 0.000 0.497 156 P HA 0.030 nan 4.420 nan 0.000 0.234 156 P C -0.085 177.214 177.300 -0.002 0.000 1.167 156 P CA 0.589 63.677 63.100 -0.019 0.000 0.763 156 P CB 0.034 31.715 31.700 -0.031 0.000 0.835 157 D N -0.162 120.249 120.400 0.018 0.000 2.319 157 D HA 0.181 4.820 4.640 -0.001 0.000 0.230 157 D C 1.486 177.801 176.300 0.024 0.000 1.094 157 D CA 0.500 54.512 54.000 0.021 0.000 0.856 157 D CB -0.543 40.273 40.800 0.026 0.000 0.915 157 D HN 0.162 nan 8.370 nan 0.000 0.517 158 G N 0.935 109.750 108.800 0.026 0.000 2.149 158 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.235 158 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.235 158 G C 0.160 175.089 174.900 0.048 0.000 1.018 158 G CA -0.212 44.908 45.100 0.035 0.000 0.728 158 G HN 0.367 nan 8.290 nan 0.000 0.508 159 I N -0.388 120.213 120.570 0.053 0.000 2.608 159 I HA 0.611 4.780 4.170 -0.001 0.000 0.295 159 I C -0.500 175.662 176.117 0.076 0.000 1.049 159 I CA -1.286 60.051 61.300 0.062 0.000 1.063 159 I CB 1.990 40.020 38.000 0.050 0.000 1.248 159 I HN 0.053 nan 8.210 nan 0.000 0.424 160 L N 5.157 126.435 121.223 0.093 0.000 2.325 160 L HA 0.767 5.106 4.340 -0.001 0.000 0.281 160 L C -0.204 176.712 176.870 0.077 0.000 1.004 160 L CA 0.042 54.950 54.840 0.113 0.000 0.823 160 L CB 1.464 43.627 42.059 0.173 0.000 1.236 160 L HN 0.607 nan 8.230 nan 0.000 0.415 161 G N 5.978 114.810 108.800 0.054 0.000 2.343 161 G HA2 0.605 4.564 3.960 -0.001 0.000 0.319 161 G HA3 0.605 4.564 3.960 -0.001 0.000 0.319 161 G C -1.230 173.626 174.900 -0.072 0.000 1.126 161 G CA -0.543 44.552 45.100 -0.009 0.000 0.889 161 G HN 0.598 nan 8.290 nan 0.000 0.457 162 L N 2.032 123.147 121.223 -0.181 0.000 2.329 162 L HA 0.704 5.044 4.340 -0.001 0.000 0.279 162 L C 0.056 176.574 176.870 -0.588 0.000 1.014 162 L CA -0.714 53.873 54.840 -0.421 0.000 0.814 162 L CB 2.221 43.999 42.059 -0.469 0.000 1.257 162 L HN 0.668 nan 8.230 nan 0.000 0.424 163 S N 1.266 116.473 115.700 -0.820 0.000 2.533 163 S HA 0.764 5.234 4.470 -0.001 0.000 0.271 163 S C -1.093 172.974 174.600 -0.889 0.000 1.143 163 S CA -0.828 56.935 58.200 -0.728 0.000 0.891 163 S CB 1.432 64.434 63.200 -0.329 0.000 1.105 163 S HN 0.277 nan 8.310 nan 0.000 0.468 164 F N 0.969 120.882 119.950 -0.062 0.000 2.522 164 F HA 0.829 5.356 4.527 -0.001 0.000 0.324 164 F C 0.602 176.418 175.800 0.027 0.000 1.077 164 F CA -0.668 57.330 58.000 -0.004 0.000 0.944 164 F CB 2.253 41.164 39.000 -0.148 0.000 1.175 164 F HN 0.718 nan 8.300 nan 0.000 0.468 165 S N 2.359 118.224 115.700 0.274 0.000 2.541 165 S HA 0.482 4.951 4.470 -0.001 0.000 0.280 165 S C -2.203 172.477 174.600 0.134 0.000 1.112 165 S CA -1.688 56.616 58.200 0.174 0.000 0.925 165 S CB 1.986 65.322 63.200 0.227 0.000 1.067 165 S HN 0.381 nan 8.310 nan 0.000 0.479 166 P HA 0.066 nan 4.420 nan 0.000 0.230 166 P C -0.226 177.103 177.300 0.048 0.000 1.158 166 P CA 0.978 64.100 63.100 0.038 0.000 0.769 166 P CB -0.197 31.507 31.700 0.007 0.000 0.807 167 D N -1.908 118.530 120.400 0.063 0.000 3.225 167 D HA 0.071 4.711 4.640 -0.001 0.000 0.294 167 D C 0.738 177.079 176.300 0.069 0.000 1.306 167 D CA -0.188 53.840 54.000 0.047 0.000 1.019 167 D CB -0.733 40.081 40.800 0.023 0.000 1.344 167 D HN -0.216 nan 8.370 nan 0.000 0.615 168 T N -2.892 111.684 114.554 0.037 0.000 3.129 168 T HA 0.213 4.562 4.350 -0.001 0.000 0.251 168 T C 0.673 175.459 174.700 0.143 0.000 1.117 168 T CA -0.033 62.091 62.100 0.039 0.000 1.034 168 T CB -0.468 68.358 68.868 -0.069 0.000 0.968 168 T HN 0.315 nan 8.240 nan 0.000 0.526 169 S N 0.725 116.481 115.700 0.094 0.000 2.584 169 S HA 0.513 4.983 4.470 -0.001 0.000 0.273 169 S C 0.159 174.669 174.600 -0.151 0.000 1.311 169 S CA -0.901 57.297 58.200 -0.003 0.000 1.034 169 S CB -0.020 63.158 63.200 -0.037 0.000 0.939 169 S HN 0.437 nan 8.310 nan 0.000 0.513 170 I N 5.650 125.972 120.570 -0.414 0.000 2.452 170 I HA 0.214 4.384 4.170 -0.001 0.000 0.287 170 I C -1.932 173.881 176.117 -0.506 0.000 1.079 170 I CA -1.922 58.849 61.300 -0.882 0.000 1.387 170 I CB 0.641 38.189 38.000 -0.753 0.000 1.404 170 I HN 0.492 nan 8.210 nan 0.000 0.522 171 P HA 0.046 nan 4.420 nan 0.000 0.269 171 P C 0.256 177.424 177.300 -0.219 0.000 1.209 171 P CA -0.107 62.839 63.100 -0.256 0.000 0.776 171 P CB 0.661 32.238 31.700 -0.205 0.000 0.876 172 E N 0.925 121.039 120.200 -0.143 0.000 2.158 172 E HA -0.056 4.294 4.350 -0.001 0.000 0.191 172 E C 0.033 176.575 176.600 -0.097 0.000 0.982 172 E CA 0.998 57.330 56.400 -0.112 0.000 0.823 172 E CB 0.136 29.787 29.700 -0.081 0.000 0.766 172 E HN 0.461 nan 8.360 nan 0.000 0.468 173 K N 0.852 121.196 120.400 -0.093 0.000 2.267 173 K HA 0.337 4.656 4.320 -0.001 0.000 0.246 173 K C -0.613 175.929 176.600 -0.096 0.000 0.954 173 K CA -0.447 55.794 56.287 -0.077 0.000 0.824 173 K CB 2.186 34.654 32.500 -0.053 0.000 1.167 173 K HN -0.103 nan 8.250 nan 0.000 0.431 174 E N 0.374 120.520 120.200 -0.090 0.000 2.277 174 E HA 0.215 4.564 4.350 -0.001 0.000 0.274 174 E C 0.341 176.890 176.600 -0.085 0.000 1.022 174 E CA -0.387 55.942 56.400 -0.117 0.000 0.853 174 E CB 1.563 31.198 29.700 -0.109 0.000 1.086 174 E HN 0.718 nan 8.360 nan 0.000 0.397 175 A N 2.146 124.902 122.820 -0.107 0.000 1.930 175 A HA 0.245 4.564 4.320 -0.001 0.000 0.215 175 A C 0.766 178.347 177.584 -0.005 0.000 1.176 175 A CA 1.379 53.409 52.037 -0.012 0.000 0.632 175 A CB 0.136 19.212 19.000 0.127 0.000 0.819 175 A HN 0.555 nan 8.150 nan 0.000 0.445 176 A N -2.008 120.784 122.820 -0.047 0.000 2.594 176 A HA 0.689 5.009 4.320 -0.001 0.000 0.291 176 A C -1.718 175.854 177.584 -0.020 0.000 1.105 176 A CA -0.411 51.619 52.037 -0.011 0.000 0.694 176 A CB 1.024 20.037 19.000 0.022 0.000 1.291 176 A HN 0.549 nan 8.150 nan 0.000 0.410 177 L N 1.805 123.037 121.223 0.015 0.000 2.471 177 L HA 0.480 4.819 4.340 -0.001 0.000 0.263 177 L C -1.279 175.624 176.870 0.055 0.000 0.985 177 L CA -0.126 54.730 54.840 0.025 0.000 0.868 177 L CB 1.462 43.533 42.059 0.020 0.000 1.203 177 L HN 0.586 nan 8.230 nan 0.000 0.429 178 I N 3.913 124.530 120.570 0.079 0.000 2.291 178 I HA 0.187 4.357 4.170 -0.001 0.000 0.292 178 I C 0.376 176.551 176.117 0.097 0.000 1.064 178 I CA -0.091 61.278 61.300 0.114 0.000 1.269 178 I CB 0.681 38.791 38.000 0.184 0.000 1.418 178 I HN 0.601 nan 8.210 nan 0.000 0.485 179 E N 6.282 126.529 120.200 0.077 0.000 1.964 179 E HA 0.170 4.519 4.350 -0.001 0.000 0.264 179 E C -0.131 176.506 176.600 0.061 0.000 1.120 179 E CA -0.183 56.254 56.400 0.062 0.000 1.061 179 E CB 0.410 30.138 29.700 0.046 0.000 1.190 179 E HN 0.424 nan 8.360 nan 0.000 0.459 180 N N 2.552 121.295 118.700 0.072 0.000 2.542 180 N HA 0.021 4.761 4.740 -0.001 0.000 0.288 180 N C 0.318 175.868 175.510 0.068 0.000 1.115 180 N CA -0.250 52.839 53.050 0.065 0.000 0.924 180 N CB 1.748 40.282 38.487 0.077 0.000 1.526 180 N HN 0.033 nan 8.380 nan 0.000 0.515 181 K N 3.464 123.894 120.400 0.050 0.000 1.991 181 K HA 0.007 4.327 4.320 -0.001 0.000 0.212 181 K C 1.781 178.415 176.600 0.058 0.000 1.049 181 K CA 2.320 58.634 56.287 0.046 0.000 0.932 181 K CB -0.467 32.052 32.500 0.032 0.000 0.717 181 K HN 0.601 nan 8.250 nan 0.000 0.441 182 A N 0.022 122.878 122.820 0.060 0.000 1.892 182 A HA -0.154 4.165 4.320 -0.001 0.000 0.218 182 A C 2.354 180.001 177.584 0.105 0.000 1.188 182 A CA 2.194 54.278 52.037 0.078 0.000 0.631 182 A CB -0.922 18.118 19.000 0.068 0.000 0.822 182 A HN 0.160 nan 8.150 nan 0.000 0.447 183 V N 0.976 120.956 119.914 0.110 0.000 2.427 183 V HA -0.225 3.894 4.120 -0.001 0.000 0.248 183 V C 2.933 179.112 176.094 0.141 0.000 1.051 183 V CA 2.168 64.551 62.300 0.137 0.000 1.048 183 V CB -1.073 30.849 31.823 0.166 0.000 0.666 183 V HN 0.838 nan 8.190 nan 0.000 0.456 184 S N 1.725 117.497 115.700 0.120 0.000 2.402 184 S HA -0.226 4.243 4.470 -0.001 0.000 0.233 184 S C 1.898 176.546 174.600 0.079 0.000 1.030 184 S CA 1.957 60.222 58.200 0.109 0.000 1.003 184 S CB -0.615 62.634 63.200 0.081 0.000 0.813 184 S HN 0.751 nan 8.310 nan 0.000 0.477 185 S N 0.709 116.443 115.700 0.057 0.000 2.524 185 S HA 0.603 5.073 4.470 -0.001 0.000 0.215 185 S C 1.850 176.441 174.600 -0.015 0.000 0.986 185 S CA 0.204 58.413 58.200 0.015 0.000 0.911 185 S CB -0.159 63.043 63.200 0.004 0.000 0.805 185 S HN 0.725 nan 8.310 nan 0.000 0.501 186 A N 2.564 125.401 122.820 0.028 0.000 1.859 186 A HA -0.037 4.283 4.320 -0.001 0.000 0.217 186 A C 2.299 179.817 177.584 -0.110 0.000 1.198 186 A CA 2.108 54.142 52.037 -0.006 0.000 0.629 186 A CB -1.448 17.595 19.000 0.072 0.000 0.830 186 A HN 0.422 nan 8.150 nan 0.000 0.446 187 V N -0.268 119.592 119.914 -0.090 0.000 2.250 187 V HA -0.296 3.823 4.120 -0.001 0.000 0.250 187 V C 2.528 178.504 176.094 -0.198 0.000 1.060 187 V CA 2.272 64.457 62.300 -0.191 0.000 1.030 187 V CB -0.959 30.665 31.823 -0.333 0.000 0.643 187 V HN 0.588 nan 8.190 nan 0.000 0.445 188 L N 0.285 121.418 121.223 -0.150 0.000 2.046 188 L HA -0.155 4.184 4.340 -0.001 0.000 0.208 188 L C 2.419 179.196 176.870 -0.155 0.000 1.077 188 L CA 2.353 57.118 54.840 -0.126 0.000 0.747 188 L CB -0.865 41.150 42.059 -0.074 0.000 0.896 188 L HN 0.453 nan 8.230 nan 0.000 0.432 189 E N -0.958 119.121 120.200 -0.202 0.000 2.097 189 E HA -0.229 4.121 4.350 -0.001 0.000 0.196 189 E C 2.047 178.480 176.600 -0.279 0.000 1.000 189 E CA 2.036 58.259 56.400 -0.296 0.000 0.804 189 E CB -0.447 28.921 29.700 -0.553 0.000 0.740 189 E HN 0.478 nan 8.360 nan 0.000 0.454 190 T N 0.485 114.888 114.554 -0.251 0.000 2.778 190 T HA -0.174 4.176 4.350 -0.001 0.000 0.269 190 T C 1.573 176.180 174.700 -0.155 0.000 1.050 190 T CA 1.864 63.849 62.100 -0.192 0.000 1.137 190 T CB -0.201 68.560 68.868 -0.179 0.000 0.860 190 T HN 0.394 nan 8.240 nan 0.000 0.468 191 M N -0.076 119.434 119.600 -0.151 0.000 2.514 191 M HA 0.376 4.855 4.480 -0.001 0.000 0.258 191 M C 1.690 177.908 176.300 -0.137 0.000 1.159 191 M CA 0.846 56.069 55.300 -0.127 0.000 1.116 191 M CB -0.080 32.456 32.600 -0.107 0.000 1.333 191 M HN 0.266 nan 8.290 nan 0.000 0.487 192 I N -1.779 118.701 120.570 -0.149 0.000 4.225 192 I HA 0.522 4.691 4.170 -0.001 0.000 0.327 192 I C 0.752 176.731 176.117 -0.229 0.000 1.422 192 I CA -0.660 60.530 61.300 -0.182 0.000 1.150 192 I CB -0.041 37.914 38.000 -0.075 0.000 1.192 192 I HN 0.018 nan 8.210 nan 0.000 0.440 193 G N 1.136 109.816 108.800 -0.200 0.000 2.683 193 G HA2 0.032 3.991 3.960 -0.001 0.000 0.260 193 G HA3 0.032 3.991 3.960 -0.001 0.000 0.260 193 G C 0.569 175.333 174.900 -0.227 0.000 1.238 193 G CA 0.083 45.060 45.100 -0.205 0.000 0.934 193 G HN 0.415 nan 8.290 nan 0.000 0.534 194 E N -0.934 119.117 120.200 -0.249 0.000 2.058 194 E HA -0.174 4.175 4.350 -0.001 0.000 0.194 194 E C 1.292 177.745 176.600 -0.245 0.000 0.997 194 E CA 1.120 57.342 56.400 -0.297 0.000 0.801 194 E CB -0.077 29.356 29.700 -0.445 0.000 0.746 194 E HN 0.700 nan 8.360 nan 0.000 0.450 195 H N -0.546 118.481 119.070 -0.072 0.000 2.568 195 H HA 0.371 4.927 4.556 -0.001 0.000 0.302 195 H C -0.250 175.023 175.328 -0.092 0.000 1.065 195 H CA -0.438 55.569 56.048 -0.067 0.000 1.140 195 H CB 0.541 30.281 29.762 -0.037 0.000 1.474 195 H HN 0.103 nan 8.280 nan 0.000 0.545 196 A N 1.127 123.920 122.820 -0.046 0.000 2.524 196 A HA 0.128 4.447 4.320 -0.001 0.000 0.250 196 A C 1.662 179.207 177.584 -0.066 0.000 1.078 196 A CA -0.210 51.775 52.037 -0.086 0.000 0.761 196 A CB 0.037 18.948 19.000 -0.148 0.000 1.012 196 A HN 0.347 nan 8.150 nan 0.000 0.500 197 V N 2.285 122.161 119.914 -0.063 0.000 2.232 197 V HA -0.120 3.999 4.120 -0.001 0.000 0.241 197 V C 1.468 177.525 176.094 -0.061 0.000 1.036 197 V CA 1.892 64.158 62.300 -0.058 0.000 0.993 197 V CB -1.388 30.396 31.823 -0.064 0.000 0.639 197 V HN 0.852 nan 8.190 nan 0.000 0.459 198 S N 3.510 119.172 115.700 -0.064 0.000 2.452 198 S HA 0.424 4.893 4.470 -0.001 0.000 0.284 198 S C -2.316 172.238 174.600 -0.076 0.000 1.171 198 S CA -1.293 56.871 58.200 -0.060 0.000 1.064 198 S CB 0.706 63.878 63.200 -0.047 0.000 0.967 198 S HN 0.593 nan 8.310 nan 0.000 0.484 199 P HA 0.386 nan 4.420 nan 0.000 0.284 199 P C -0.896 176.366 177.300 -0.063 0.000 1.432 199 P CA -0.350 62.696 63.100 -0.091 0.000 0.929 199 P CB 1.048 32.695 31.700 -0.090 0.000 1.158 200 D N 2.558 122.920 120.400 -0.062 0.000 1.927 200 D HA -0.037 4.603 4.640 -0.001 0.000 0.390 200 D C 1.368 177.642 176.300 -0.044 0.000 1.045 200 D CA 0.012 53.986 54.000 -0.044 0.000 0.947 200 D CB -0.495 40.280 40.800 -0.042 0.000 1.818 200 D HN 0.166 nan 8.370 nan 0.000 0.543 201 L N 0.802 121.989 121.223 -0.060 0.000 2.068 201 L HA 0.079 4.419 4.340 -0.001 0.000 0.204 201 L C 2.487 179.354 176.870 -0.005 0.000 1.076 201 L CA 1.024 55.831 54.840 -0.055 0.000 0.753 201 L CB -0.252 41.761 42.059 -0.077 0.000 0.910 201 L HN -0.084 nan 8.230 nan 0.000 0.439 202 K N 0.023 120.396 120.400 -0.045 0.000 2.074 202 K HA -0.214 4.105 4.320 -0.001 0.000 0.209 202 K C 2.188 178.876 176.600 0.147 0.000 1.048 202 K CA 1.461 57.739 56.287 -0.015 0.000 0.926 202 K CB -0.193 32.092 32.500 -0.358 0.000 0.713 202 K HN 0.330 nan 8.250 nan 0.000 0.444 203 R N 0.258 120.790 120.500 0.053 0.000 2.075 203 R HA -0.077 4.262 4.340 -0.001 0.000 0.232 203 R C 2.593 178.938 176.300 0.074 0.000 1.126 203 R CA 1.378 57.517 56.100 0.066 0.000 0.963 203 R CB -0.663 29.649 30.300 0.021 0.000 0.858 203 R HN 0.248 nan 8.270 nan 0.000 0.435 204 C N 1.153 120.482 119.300 0.049 0.000 2.436 204 C HA -0.072 4.387 4.460 -0.001 0.000 0.277 204 C C 2.711 177.748 174.990 0.079 0.000 1.241 204 C CA 0.595 59.636 59.018 0.038 0.000 1.721 204 C CB -0.979 26.758 27.740 -0.005 0.000 2.043 204 C HN 0.416 nan 8.230 nan 0.000 0.472 205 L N 1.260 122.555 121.223 0.120 0.000 2.043 205 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 205 L C 2.849 179.847 176.870 0.213 0.000 1.075 205 L CA 1.832 56.775 54.840 0.170 0.000 0.752 205 L CB -0.761 41.413 42.059 0.192 0.000 0.891 205 L HN 0.377 nan 8.230 nan 0.000 0.432 206 A N -0.386 122.567 122.820 0.221 0.000 1.972 206 A HA -0.107 4.212 4.320 -0.001 0.000 0.219 206 A C 2.481 180.083 177.584 0.030 0.000 1.169 206 A CA 1.678 53.782 52.037 0.111 0.000 0.635 206 A CB -0.583 18.497 19.000 0.134 0.000 0.810 206 A HN 0.419 nan 8.150 nan 0.000 0.446 207 A N 0.076 122.926 122.820 0.050 0.000 1.898 207 A HA -0.056 4.263 4.320 -0.001 0.000 0.214 207 A C 2.234 179.832 177.584 0.023 0.000 1.183 207 A CA 1.171 53.223 52.037 0.025 0.000 0.622 207 A CB -0.293 18.722 19.000 0.026 0.000 0.824 207 A HN 0.543 nan 8.150 nan 0.000 0.444 208 R N -0.997 119.531 120.500 0.046 0.000 2.173 208 R HA 0.163 4.502 4.340 -0.001 0.000 0.208 208 R C 1.533 177.857 176.300 0.039 0.000 1.035 208 R CA 0.347 56.473 56.100 0.044 0.000 1.004 208 R CB -0.439 29.904 30.300 0.071 0.000 0.917 208 R HN 0.310 nan 8.270 nan 0.000 0.462 209 L N 1.687 122.955 121.223 0.076 0.000 2.093 209 L HA 0.001 4.341 4.340 -0.001 0.000 0.208 209 L C -0.675 176.202 176.870 0.012 0.000 1.085 209 L CA 1.215 56.103 54.840 0.080 0.000 0.755 209 L CB -1.695 40.489 42.059 0.209 0.000 0.904 209 L HN -0.034 nan 8.230 nan 0.000 0.435 210 P HA -0.184 nan 4.420 nan 0.000 0.215 210 P C 1.678 178.962 177.300 -0.028 0.000 1.157 210 P CA 2.041 65.121 63.100 -0.034 0.000 0.874 210 P CB 0.003 31.673 31.700 -0.049 0.000 0.790 211 A N -0.680 122.122 122.820 -0.030 0.000 1.865 211 A HA -0.206 4.113 4.320 -0.001 0.000 0.217 211 A C 2.261 179.812 177.584 -0.056 0.000 1.191 211 A CA 1.674 53.688 52.037 -0.037 0.000 0.623 211 A CB -1.700 17.279 19.000 -0.035 0.000 0.826 211 A HN 0.102 nan 8.150 nan 0.000 0.444 212 L N -0.676 120.496 121.223 -0.085 0.000 2.017 212 L HA -0.208 4.131 4.340 -0.001 0.000 0.208 212 L C 2.652 179.469 176.870 -0.088 0.000 1.073 212 L CA 1.347 56.106 54.840 -0.135 0.000 0.745 212 L CB -0.617 41.286 42.059 -0.261 0.000 0.894 212 L HN 0.400 nan 8.230 nan 0.000 0.432 213 L N -0.477 120.720 121.223 -0.042 0.000 2.046 213 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 213 L C 1.169 178.035 176.870 -0.007 0.000 1.077 213 L CA 1.111 55.951 54.840 -0.001 0.000 0.747 213 L CB -0.654 41.437 42.059 0.053 0.000 0.896 213 L HN 0.298 nan 8.230 nan 0.000 0.432 214 N N 0.734 119.426 118.700 -0.014 0.000 2.530 214 N HA -0.024 4.716 4.740 -0.001 0.000 0.216 214 N C -0.061 175.436 175.510 -0.021 0.000 1.315 214 N CA 0.137 53.179 53.050 -0.014 0.000 0.858 214 N CB -0.135 38.343 38.487 -0.016 0.000 1.138 214 N HN 0.576 nan 8.380 nan 0.000 0.473 215 E N 0.000 120.185 120.200 -0.025 0.000 2.725 215 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 215 E CA 0.000 56.383 56.400 -0.028 0.000 0.976 215 E CB 0.000 29.678 29.700 -0.037 0.000 0.812 215 E HN 0.000 nan 8.360 nan 0.000 0.440