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 2b8t_1_D DATA FIRST_RESID 12 DATA SEQUENCE GWIEFITGPM FAGKTAELIR RLHRLEYADV KYLVFKPKXX XXSIRNIQSR DATA SEQUENCE TGTSLPSVEV ESAPEILNYI MSNSFNDETK VIGIDEVQFF DDRICEVANI DATA SEQUENCE LAENGFVVII SGLDKNFKGE PFGPIAKLFT YADKITKLTA ICNECGAEAT DATA SEQUENCE HSLRKIDGKH ADYNDDIVKI GCQEFYSAVC RHHHKVPNRP YLNSNSEEFI DATA SEQUENCE KFFKNKKR 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 12 G HA2 0.000 nan 3.960 nan 0.000 0.244 12 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 12 G C 0.000 175.096 174.900 0.326 0.000 0.946 12 G CA 0.000 45.169 45.100 0.116 0.000 0.502 13 W N -1.269 120.071 121.300 0.067 0.000 2.937 13 W HA 0.778 5.436 4.660 -0.003 0.000 0.360 13 W C -1.980 174.579 176.519 0.067 0.000 1.215 13 W CA -1.423 55.959 57.345 0.061 0.000 1.183 13 W CB 0.737 30.230 29.460 0.055 0.000 1.458 13 W HN 0.509 nan 8.180 nan 0.000 0.574 14 I N 2.236 123.006 120.570 0.333 0.000 2.406 14 I HA 0.291 4.460 4.170 -0.001 0.000 0.290 14 I C -0.424 175.886 176.117 0.322 0.000 0.999 14 I CA -1.001 60.419 61.300 0.200 0.000 1.124 14 I CB 1.713 39.787 38.000 0.122 0.000 1.289 14 I HN 0.396 nan 8.210 nan 0.000 0.441 15 E N 5.643 126.000 120.200 0.261 0.000 2.166 15 E HA 0.402 4.752 4.350 -0.001 0.000 0.275 15 E C -1.405 175.349 176.600 0.256 0.000 0.941 15 E CA -0.686 55.877 56.400 0.271 0.000 0.784 15 E CB 2.623 32.481 29.700 0.264 0.000 1.115 15 E HN 0.280 nan 8.360 nan 0.000 0.399 16 F N 3.849 123.824 119.950 0.041 0.000 2.460 16 F HA 0.452 4.977 4.527 -0.004 0.000 0.341 16 F C -1.173 174.608 175.800 -0.031 0.000 1.130 16 F CA -1.417 56.562 58.000 -0.035 0.000 0.962 16 F CB 0.559 39.497 39.000 -0.104 0.000 1.171 16 F HN 0.338 nan 8.300 nan 0.000 0.436 17 I N 5.836 126.298 120.570 -0.180 0.000 2.336 17 I HA 0.450 4.619 4.170 -0.001 0.000 0.292 17 I C 0.250 176.004 176.117 -0.605 0.000 0.991 17 I CA -0.091 61.024 61.300 -0.308 0.000 1.227 17 I CB 1.703 39.637 38.000 -0.111 0.000 1.366 17 I HN 0.637 nan 8.210 nan 0.000 0.466 18 T N 3.296 117.494 114.554 -0.595 0.000 2.647 18 T HA 0.889 5.238 4.350 -0.001 0.000 0.295 18 T C -0.493 174.057 174.700 -0.250 0.000 1.126 18 T CA 0.147 61.910 62.100 -0.561 0.000 1.040 18 T CB 1.673 69.947 68.868 -0.991 0.000 1.472 18 T HN 1.061 nan 8.240 nan 0.000 0.500 19 G N 1.175 109.878 108.800 -0.161 0.000 2.384 19 G HA2 0.169 4.129 3.960 -0.001 0.000 0.668 19 G HA3 0.169 4.129 3.960 -0.001 0.000 0.668 19 G C -3.255 171.601 174.900 -0.074 0.000 1.280 19 G CA -0.335 44.717 45.100 -0.080 0.000 0.992 19 G HN 0.696 nan 8.290 nan 0.000 0.512 20 P HA 0.409 nan 4.420 nan 0.000 0.289 20 P C 0.398 177.651 177.300 -0.079 0.000 1.299 20 P CA -0.452 62.630 63.100 -0.030 0.000 0.766 20 P CB 0.462 32.189 31.700 0.044 0.000 1.226 21 M N -0.871 118.644 119.600 -0.142 0.000 2.245 21 M HA 0.105 4.585 4.480 -0.001 0.000 0.330 21 M C 0.138 176.290 176.300 -0.246 0.000 1.098 21 M CA 0.633 55.685 55.300 -0.414 0.000 1.172 21 M CB -0.715 31.429 32.600 -0.761 0.000 1.467 21 M HN 0.304 nan 8.290 nan 0.000 0.454 22 F N -0.979 118.980 119.950 0.015 0.000 2.988 22 F HA -0.273 4.253 4.527 -0.001 0.000 0.287 22 F C 1.078 176.889 175.800 0.018 0.000 0.781 22 F CA 0.594 58.608 58.000 0.024 0.000 1.221 22 F CB -2.503 36.523 39.000 0.042 0.000 1.392 22 F HN 0.702 nan 8.300 nan 0.000 0.425 23 A N -0.045 122.831 122.820 0.094 0.000 2.195 23 A HA 0.538 4.857 4.320 -0.001 0.000 0.210 23 A C 2.133 179.738 177.584 0.036 0.000 1.165 23 A CA 0.993 53.066 52.037 0.060 0.000 0.806 23 A CB -0.369 18.640 19.000 0.015 0.000 0.847 23 A HN 1.827 nan 8.150 nan 0.000 0.482 24 G N -0.076 108.741 108.800 0.030 0.000 2.142 24 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.225 24 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.225 24 G C 0.758 175.652 174.900 -0.010 0.000 1.015 24 G CA 0.627 45.738 45.100 0.019 0.000 0.716 24 G HN 0.496 nan 8.290 nan 0.000 0.508 25 K N -0.578 119.800 120.400 -0.037 0.000 2.026 25 K HA -0.071 4.248 4.320 -0.001 0.000 0.208 25 K C 2.596 179.172 176.600 -0.040 0.000 1.048 25 K CA 1.872 58.125 56.287 -0.056 0.000 0.929 25 K CB -0.312 32.132 32.500 -0.094 0.000 0.713 25 K HN 0.346 nan 8.250 nan 0.000 0.439 26 T N 1.265 115.797 114.554 -0.036 0.000 2.746 26 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 26 T C 2.034 176.725 174.700 -0.014 0.000 1.039 26 T CA 1.288 63.374 62.100 -0.024 0.000 1.142 26 T CB -0.300 68.554 68.868 -0.022 0.000 0.866 26 T HN 0.335 nan 8.240 nan 0.000 0.444 27 A N 1.525 124.341 122.820 -0.007 0.000 1.948 27 A HA -0.200 4.119 4.320 -0.001 0.000 0.220 27 A C 2.214 179.800 177.584 0.003 0.000 1.177 27 A CA 2.169 54.207 52.037 0.002 0.000 0.636 27 A CB -0.577 18.430 19.000 0.012 0.000 0.815 27 A HN 0.499 nan 8.150 nan 0.000 0.449 28 E N -0.415 119.784 120.200 -0.002 0.000 2.072 28 E HA -0.114 4.235 4.350 -0.001 0.000 0.190 28 E C 1.778 178.377 176.600 -0.001 0.000 0.982 28 E CA 1.085 57.486 56.400 0.002 0.000 0.803 28 E CB -0.446 29.250 29.700 -0.006 0.000 0.755 28 E HN 0.376 nan 8.360 nan 0.000 0.453 29 L N 0.616 121.832 121.223 -0.011 0.000 2.012 29 L HA -0.123 4.216 4.340 -0.001 0.000 0.210 29 L C 2.192 179.040 176.870 -0.038 0.000 1.073 29 L CA 1.817 56.646 54.840 -0.017 0.000 0.748 29 L CB -0.616 41.435 42.059 -0.013 0.000 0.891 29 L HN 0.302 nan 8.230 nan 0.000 0.431 30 I N -0.835 119.716 120.570 -0.032 0.000 2.226 30 I HA -0.304 3.865 4.170 -0.001 0.000 0.245 30 I C 2.753 178.865 176.117 -0.009 0.000 1.100 30 I CA 1.424 62.697 61.300 -0.044 0.000 1.374 30 I CB -0.424 37.554 38.000 -0.037 0.000 1.057 30 I HN 0.329 nan 8.210 nan 0.000 0.413 31 R N 1.205 121.719 120.500 0.023 0.000 2.083 31 R HA -0.184 4.155 4.340 -0.001 0.000 0.237 31 R C 2.484 178.817 176.300 0.056 0.000 1.137 31 R CA 1.634 57.775 56.100 0.069 0.000 0.951 31 R CB -0.132 30.201 30.300 0.054 0.000 0.851 31 R HN 0.297 nan 8.270 nan 0.000 0.434 32 R N 0.090 120.599 120.500 0.015 0.000 2.096 32 R HA -0.092 4.247 4.340 -0.001 0.000 0.235 32 R C 2.402 178.676 176.300 -0.044 0.000 1.127 32 R CA 1.374 57.479 56.100 0.008 0.000 0.968 32 R CB -0.269 30.041 30.300 0.017 0.000 0.861 32 R HN 0.290 nan 8.270 nan 0.000 0.440 33 L N -0.973 120.164 121.223 -0.143 0.000 2.109 33 L HA -0.124 4.215 4.340 -0.001 0.000 0.207 33 L C 2.564 179.245 176.870 -0.314 0.000 1.086 33 L CA 1.039 55.634 54.840 -0.408 0.000 0.760 33 L CB -0.600 41.028 42.059 -0.720 0.000 0.910 33 L HN 0.343 nan 8.230 nan 0.000 0.437 34 H N 0.841 119.792 119.070 -0.198 0.000 2.422 34 H HA -0.153 4.402 4.556 -0.002 0.000 0.298 34 H C 2.345 177.722 175.328 0.082 0.000 1.098 34 H CA 1.186 57.209 56.048 -0.042 0.000 1.315 34 H CB 0.300 30.081 29.762 0.031 0.000 1.382 34 H HN 0.253 nan 8.280 nan 0.000 0.523 35 R N 0.114 120.658 120.500 0.073 0.000 2.127 35 R HA -0.141 4.198 4.340 -0.001 0.000 0.238 35 R C 2.522 178.901 176.300 0.131 0.000 1.134 35 R CA 1.272 57.435 56.100 0.104 0.000 0.975 35 R CB -0.155 30.186 30.300 0.068 0.000 0.865 35 R HN 0.352 nan 8.270 nan 0.000 0.447 36 L N 0.716 121.992 121.223 0.088 0.000 2.201 36 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 36 L C 2.126 179.066 176.870 0.117 0.000 1.105 36 L CA 1.234 56.146 54.840 0.121 0.000 0.775 36 L CB -0.405 41.754 42.059 0.166 0.000 0.913 36 L HN 0.210 nan 8.230 nan 0.000 0.440 37 E N -0.395 119.847 120.200 0.068 0.000 2.110 37 E HA -0.215 4.134 4.350 -0.001 0.000 0.193 37 E C 2.043 178.547 176.600 -0.160 0.000 0.988 37 E CA 1.348 57.716 56.400 -0.054 0.000 0.804 37 E CB -0.188 29.433 29.700 -0.132 0.000 0.745 37 E HN 0.538 nan 8.360 nan 0.000 0.458 38 Y N 0.337 120.630 120.300 -0.012 0.000 2.439 38 Y HA -0.017 4.532 4.550 -0.002 0.000 0.292 38 Y C 2.156 178.056 175.900 -0.001 0.000 1.130 38 Y CA 0.857 58.944 58.100 -0.022 0.000 1.254 38 Y CB 0.002 38.426 38.460 -0.061 0.000 1.000 38 Y HN 0.018 nan 8.280 nan 0.000 0.554 39 A N -0.940 121.964 122.820 0.141 0.000 2.345 39 A HA 0.122 4.441 4.320 -0.001 0.000 0.225 39 A C 0.519 178.140 177.584 0.062 0.000 1.243 39 A CA 0.604 52.697 52.037 0.094 0.000 0.875 39 A CB -0.136 18.919 19.000 0.091 0.000 0.929 39 A HN 0.313 nan 8.150 nan 0.000 0.502 40 D N -0.968 119.458 120.400 0.045 0.000 2.907 40 D HA -0.128 4.512 4.640 -0.001 0.000 0.226 40 D C -0.625 175.692 176.300 0.028 0.000 1.141 40 D CA 0.882 54.895 54.000 0.021 0.000 0.779 40 D CB -1.633 39.175 40.800 0.014 0.000 1.095 40 D HN 0.192 nan 8.370 nan 0.000 0.430 41 V N 1.107 121.056 119.914 0.059 0.000 2.370 41 V HA 0.326 4.446 4.120 -0.001 0.000 0.279 41 V C 0.730 176.881 176.094 0.095 0.000 1.029 41 V CA -0.629 61.715 62.300 0.073 0.000 0.870 41 V CB 1.762 33.643 31.823 0.096 0.000 0.984 41 V HN -0.035 nan 8.190 nan 0.000 0.451 42 K N 4.611 125.030 120.400 0.031 0.000 2.218 42 K HA 0.518 4.837 4.320 -0.001 0.000 0.276 42 K C -0.602 176.027 176.600 0.049 0.000 1.022 42 K CA -0.039 56.217 56.287 -0.052 0.000 0.946 42 K CB 0.619 33.047 32.500 -0.118 0.000 1.000 42 K HN 0.679 nan 8.250 nan 0.000 0.468 43 Y N 0.041 120.336 120.300 -0.008 0.000 2.638 43 Y HA 0.835 5.385 4.550 -0.001 0.000 0.339 43 Y C -1.533 174.354 175.900 -0.021 0.000 1.084 43 Y CA -1.758 56.349 58.100 0.010 0.000 1.068 43 Y CB 1.095 39.561 38.460 0.010 0.000 1.294 43 Y HN 0.275 nan 8.280 nan 0.000 0.480 44 L N 1.616 122.939 121.223 0.168 0.000 2.493 44 L HA 0.761 5.100 4.340 -0.001 0.000 0.265 44 L C -1.807 175.030 176.870 -0.054 0.000 0.954 44 L CA -0.717 54.102 54.840 -0.035 0.000 0.844 44 L CB 2.325 44.355 42.059 -0.048 0.000 1.302 44 L HN 0.667 nan 8.230 nan 0.000 0.405 45 V N 4.795 124.595 119.914 -0.189 0.000 2.435 45 V HA 0.544 4.663 4.120 -0.001 0.000 0.290 45 V C -0.530 175.311 176.094 -0.421 0.000 1.030 45 V CA -0.358 61.855 62.300 -0.143 0.000 0.881 45 V CB 1.377 33.189 31.823 -0.017 0.000 0.983 45 V HN 0.542 nan 8.190 nan 0.000 0.445 46 F N 3.402 123.339 119.950 -0.022 0.000 2.492 46 F HA 0.740 5.266 4.527 -0.001 0.000 0.327 46 F C 0.269 176.108 175.800 0.065 0.000 1.079 46 F CA -0.719 57.270 58.000 -0.018 0.000 0.967 46 F CB 1.997 40.973 39.000 -0.040 0.000 1.169 46 F HN 0.461 nan 8.300 nan 0.000 0.472 47 K N 2.008 122.564 120.400 0.259 0.000 2.469 47 K HA 0.629 4.948 4.320 -0.001 0.000 0.254 47 K C -3.378 173.298 176.600 0.127 0.000 0.939 47 K CA -2.127 54.273 56.287 0.187 0.000 0.812 47 K CB 2.429 34.975 32.500 0.076 0.000 1.301 47 K HN 0.140 nan 8.250 nan 0.000 0.433 48 P HA 0.124 nan 4.420 nan 0.000 0.274 48 P C -0.946 176.237 177.300 -0.194 0.000 1.246 48 P CA -0.091 62.787 63.100 -0.370 0.000 0.795 48 P CB 0.519 31.760 31.700 -0.765 0.000 1.006 55 I N 1.274 121.836 120.570 -0.013 0.000 3.854 55 I HA 0.433 4.602 4.170 -0.001 0.000 0.312 55 I C 1.621 177.728 176.117 -0.017 0.000 1.273 55 I CA -0.122 61.168 61.300 -0.016 0.000 1.298 55 I CB -0.036 37.954 38.000 -0.016 0.000 1.071 55 I HN 0.323 nan 8.210 nan 0.000 0.428 56 R N 2.758 123.248 120.500 -0.017 0.000 2.300 56 R HA 0.279 4.618 4.340 -0.001 0.000 0.199 56 R C -0.245 176.038 176.300 -0.028 0.000 0.920 56 R CA 0.177 56.263 56.100 -0.022 0.000 1.046 56 R CB -0.581 29.708 30.300 -0.018 0.000 0.984 56 R HN 0.680 nan 8.270 nan 0.000 0.493 57 N N 0.121 118.808 118.700 -0.022 0.000 2.927 57 N HA 0.168 4.907 4.740 -0.001 0.000 0.248 57 N C -0.639 174.864 175.510 -0.012 0.000 1.443 57 N CA -0.723 52.316 53.050 -0.019 0.000 0.870 57 N CB 1.556 40.033 38.487 -0.016 0.000 1.444 57 N HN -0.066 nan 8.380 nan 0.000 0.519 58 I N -2.124 118.441 120.570 -0.009 0.000 2.498 58 I HA 0.566 4.735 4.170 -0.001 0.000 0.301 58 I C -0.506 175.606 176.117 -0.007 0.000 0.984 58 I CA -0.707 60.590 61.300 -0.004 0.000 1.204 58 I CB 1.752 39.752 38.000 0.001 0.000 1.362 58 I HN 0.617 nan 8.210 nan 0.000 0.471 59 Q N 3.601 123.398 119.800 -0.005 0.000 2.377 59 Q HA 0.522 4.862 4.340 -0.001 0.000 0.279 59 Q C -1.150 174.850 176.000 -0.000 0.000 1.049 59 Q CA -0.865 54.935 55.803 -0.005 0.000 0.825 59 Q CB 1.844 30.581 28.738 -0.002 0.000 1.401 59 Q HN 0.876 nan 8.270 nan 0.000 0.404 60 S N 1.295 116.995 115.700 0.001 0.000 2.686 60 S HA 0.377 4.846 4.470 -0.001 0.000 0.270 60 S C 0.479 175.093 174.600 0.023 0.000 1.194 60 S CA -0.798 57.408 58.200 0.011 0.000 0.990 60 S CB 1.015 64.221 63.200 0.010 0.000 1.029 60 S HN 0.729 nan 8.310 nan 0.000 0.560 61 R N 0.156 120.680 120.500 0.040 0.000 2.320 61 R HA 0.089 4.428 4.340 -0.001 0.000 0.211 61 R C 0.960 177.285 176.300 0.041 0.000 0.931 61 R CA 0.821 56.953 56.100 0.053 0.000 1.071 61 R CB -0.365 29.990 30.300 0.092 0.000 1.025 61 R HN 0.907 nan 8.270 nan 0.000 0.495 62 T N -3.883 110.689 114.554 0.030 0.000 3.129 62 T HA 0.229 4.578 4.350 -0.001 0.000 0.267 62 T C 1.134 175.842 174.700 0.014 0.000 1.018 62 T CA 0.382 62.496 62.100 0.023 0.000 0.903 62 T CB 0.924 69.805 68.868 0.023 0.000 1.067 62 T HN 0.286 nan 8.240 nan 0.000 0.549 63 G N 1.864 110.671 108.800 0.011 0.000 2.141 63 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.242 63 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.242 63 G C 0.195 175.090 174.900 -0.009 0.000 0.982 63 G CA 0.117 45.219 45.100 0.003 0.000 0.662 63 G HN 1.191 nan 8.290 nan 0.000 0.527 64 T N -0.764 113.783 114.554 -0.012 0.000 2.913 64 T HA 0.718 5.067 4.350 -0.001 0.000 0.297 64 T C 0.252 174.931 174.700 -0.035 0.000 1.029 64 T CA 0.626 62.705 62.100 -0.034 0.000 1.104 64 T CB 1.963 70.810 68.868 -0.035 0.000 0.964 64 T HN 1.828 nan 8.240 nan 0.000 0.532 65 S N 1.703 117.371 115.700 -0.052 0.000 2.547 65 S HA 0.702 5.172 4.470 -0.001 0.000 0.270 65 S C -1.443 173.133 174.600 -0.040 0.000 1.150 65 S CA -1.171 57.007 58.200 -0.036 0.000 0.850 65 S CB 1.047 64.231 63.200 -0.025 0.000 1.118 65 S HN 0.806 nan 8.310 nan 0.000 0.461 66 L N 1.293 122.506 121.223 -0.015 0.000 2.409 66 L HA 0.658 4.997 4.340 -0.001 0.000 0.262 66 L C -2.600 174.277 176.870 0.013 0.000 0.992 66 L CA -2.493 52.357 54.840 0.018 0.000 0.817 66 L CB 2.896 44.990 42.059 0.057 0.000 1.350 66 L HN 0.506 nan 8.230 nan 0.000 0.411 67 P HA 0.145 nan 4.420 nan 0.000 0.272 67 P C -1.039 176.234 177.300 -0.044 0.000 1.223 67 P CA -0.161 62.924 63.100 -0.025 0.000 0.784 67 P CB 1.243 32.917 31.700 -0.044 0.000 0.923 68 S N -0.208 115.443 115.700 -0.082 0.000 2.570 68 S HA 0.502 4.971 4.470 -0.001 0.000 0.270 68 S C -0.846 173.643 174.600 -0.185 0.000 1.149 68 S CA -0.835 57.279 58.200 -0.143 0.000 0.837 68 S CB 0.900 64.051 63.200 -0.081 0.000 1.124 68 S HN 0.158 nan 8.310 nan 0.000 0.465 69 V N 2.213 121.929 119.914 -0.331 0.000 2.427 69 V HA 0.476 4.595 4.120 -0.001 0.000 0.286 69 V C 0.199 176.244 176.094 -0.081 0.000 1.034 69 V CA -0.599 61.524 62.300 -0.294 0.000 0.893 69 V CB 1.005 32.422 31.823 -0.677 0.000 0.982 69 V HN 1.014 nan 8.190 nan 0.000 0.452 70 E N 4.621 124.820 120.200 -0.003 0.000 2.216 70 E HA 0.687 5.036 4.350 -0.001 0.000 0.279 70 E C -0.832 175.833 176.600 0.109 0.000 0.997 70 E CA -0.737 55.700 56.400 0.063 0.000 0.817 70 E CB 2.037 31.748 29.700 0.018 0.000 1.096 70 E HN 0.477 nan 8.360 nan 0.000 0.393 71 V N -0.040 119.968 119.914 0.156 0.000 2.823 71 V HA 0.327 4.446 4.120 -0.001 0.000 0.312 71 V C 0.420 176.581 176.094 0.112 0.000 1.072 71 V CA -0.851 61.546 62.300 0.161 0.000 0.937 71 V CB 1.684 33.631 31.823 0.207 0.000 1.013 71 V HN 0.879 nan 8.190 nan 0.000 0.430 72 E N 1.481 121.732 120.200 0.085 0.000 2.230 72 E HA 0.130 4.479 4.350 -0.001 0.000 0.192 72 E C 0.653 177.309 176.600 0.094 0.000 0.987 72 E CA 1.123 57.547 56.400 0.040 0.000 0.841 72 E CB 0.478 30.192 29.700 0.024 0.000 0.783 72 E HN 0.974 nan 8.360 nan 0.000 0.481 73 S N -1.967 113.845 115.700 0.187 0.000 2.607 73 S HA 0.600 5.069 4.470 -0.001 0.000 0.273 73 S C 0.554 175.261 174.600 0.178 0.000 1.148 73 S CA -0.455 57.886 58.200 0.235 0.000 0.833 73 S CB 1.496 64.754 63.200 0.098 0.000 1.130 73 S HN -0.016 nan 8.310 nan 0.000 0.470 74 A N 0.929 123.774 122.820 0.041 0.000 1.877 74 A HA 0.158 4.478 4.320 -0.001 0.000 0.216 74 A C -0.656 176.772 177.584 -0.261 0.000 1.186 74 A CA 1.818 53.666 52.037 -0.314 0.000 0.620 74 A CB -2.208 16.581 19.000 -0.351 0.000 0.822 74 A HN 0.696 nan 8.150 nan 0.000 0.443 75 P HA -0.149 nan 4.420 nan 0.000 0.219 75 P C 0.948 178.163 177.300 -0.143 0.000 1.146 75 P CA 1.339 64.353 63.100 -0.143 0.000 0.808 75 P CB -0.123 31.526 31.700 -0.085 0.000 0.779 76 E N -0.773 119.363 120.200 -0.107 0.000 2.265 76 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 76 E C 1.874 178.375 176.600 -0.165 0.000 0.996 76 E CA 0.673 57.029 56.400 -0.074 0.000 0.832 76 E CB -0.550 29.151 29.700 0.001 0.000 0.756 76 E HN 0.317 nan 8.360 nan 0.000 0.491 77 I N 0.922 121.261 120.570 -0.384 0.000 2.179 77 I HA -0.304 3.865 4.170 -0.001 0.000 0.242 77 I C 2.296 178.127 176.117 -0.476 0.000 1.088 77 I CA 1.134 61.970 61.300 -0.773 0.000 1.357 77 I CB -0.183 37.227 38.000 -0.983 0.000 1.051 77 I HN 0.134 nan 8.210 nan 0.000 0.409 78 L N 0.228 121.244 121.223 -0.346 0.000 2.093 78 L HA -0.195 4.144 4.340 -0.001 0.000 0.208 78 L C 2.294 179.057 176.870 -0.178 0.000 1.085 78 L CA 1.079 55.758 54.840 -0.267 0.000 0.755 78 L CB -0.857 41.070 42.059 -0.220 0.000 0.904 78 L HN 0.332 nan 8.230 nan 0.000 0.435 79 N N -0.128 118.502 118.700 -0.116 0.000 2.069 79 N HA -0.257 4.482 4.740 -0.001 0.000 0.191 79 N C 1.760 177.262 175.510 -0.012 0.000 1.031 79 N CA 1.459 54.476 53.050 -0.055 0.000 0.852 79 N CB -0.569 37.905 38.487 -0.022 0.000 1.018 79 N HN 0.318 nan 8.380 nan 0.000 0.423 80 Y N 1.398 121.658 120.300 -0.067 0.000 2.128 80 Y HA -0.090 4.459 4.550 -0.002 0.000 0.284 80 Y C 2.206 178.105 175.900 -0.002 0.000 1.154 80 Y CA 1.374 59.501 58.100 0.046 0.000 1.149 80 Y CB -0.296 38.301 38.460 0.229 0.000 0.976 80 Y HN -0.016 nan 8.280 nan 0.000 0.505 81 I N -0.255 120.292 120.570 -0.040 0.000 2.454 81 I HA -0.329 3.840 4.170 -0.001 0.000 0.254 81 I C 2.054 177.882 176.117 -0.482 0.000 1.156 81 I CA 1.309 62.254 61.300 -0.593 0.000 1.433 81 I CB -0.253 37.260 38.000 -0.812 0.000 1.082 81 I HN 0.315 nan 8.210 nan 0.000 0.432 82 M N -0.042 119.418 119.600 -0.234 0.000 2.618 82 M HA 0.025 4.504 4.480 -0.001 0.000 0.240 82 M C 1.035 177.288 176.300 -0.078 0.000 1.123 82 M CA 0.157 55.378 55.300 -0.132 0.000 1.060 82 M CB -0.133 32.407 32.600 -0.100 0.000 1.535 82 M HN 0.256 nan 8.290 nan 0.000 0.507 83 S N -0.816 114.823 115.700 -0.101 0.000 2.730 83 S HA 0.305 4.774 4.470 -0.001 0.000 0.284 83 S C 0.633 175.196 174.600 -0.062 0.000 1.153 83 S CA -0.809 57.331 58.200 -0.100 0.000 0.995 83 S CB 0.900 63.995 63.200 -0.174 0.000 1.058 83 S HN 0.138 nan 8.310 nan 0.000 0.552 84 N N 0.869 119.530 118.700 -0.065 0.000 2.453 84 N HA 0.025 4.764 4.740 -0.001 0.000 0.183 84 N C 1.430 176.900 175.510 -0.067 0.000 1.041 84 N CA 0.867 53.893 53.050 -0.041 0.000 0.900 84 N CB -0.556 37.910 38.487 -0.035 0.000 0.961 84 N HN 0.579 nan 8.380 nan 0.000 0.443 85 S N -0.136 115.468 115.700 -0.159 0.000 2.481 85 S HA 0.000 4.470 4.470 -0.001 0.000 0.231 85 S C 0.376 174.887 174.600 -0.148 0.000 0.996 85 S CA -0.047 58.031 58.200 -0.203 0.000 0.942 85 S CB -0.184 62.790 63.200 -0.376 0.000 0.768 85 S HN 0.334 nan 8.310 nan 0.000 0.520 86 F N 3.608 123.398 119.950 -0.268 0.000 2.438 86 F HA 0.392 4.918 4.527 -0.001 0.000 0.356 86 F C 0.148 175.941 175.800 -0.012 0.000 1.099 86 F CA -1.410 56.543 58.000 -0.078 0.000 1.185 86 F CB 0.315 39.291 39.000 -0.040 0.000 1.115 86 F HN -0.112 nan 8.300 nan 0.000 0.526 87 N N 5.036 123.342 118.700 -0.656 0.000 2.442 87 N HA 0.010 4.749 4.740 -0.001 0.000 0.265 87 N C 0.624 175.631 175.510 -0.838 0.000 1.138 87 N CA 0.079 52.788 53.050 -0.567 0.000 0.956 87 N CB 0.449 38.704 38.487 -0.386 0.000 1.067 87 N HN 0.618 nan 8.380 nan 0.000 0.474 88 D N 2.628 122.829 120.400 -0.332 0.000 2.309 88 D HA -0.122 4.517 4.640 -0.001 0.000 0.212 88 D C 0.452 176.713 176.300 -0.066 0.000 0.968 88 D CA 1.017 54.970 54.000 -0.080 0.000 0.882 88 D CB 0.375 41.193 40.800 0.030 0.000 0.918 88 D HN 0.721 nan 8.370 nan 0.000 0.503 89 E N 0.058 120.173 120.200 -0.141 0.000 2.481 89 E HA -0.006 4.343 4.350 -0.001 0.000 0.195 89 E C 0.166 176.731 176.600 -0.057 0.000 1.047 89 E CA 0.143 56.496 56.400 -0.079 0.000 0.867 89 E CB 0.259 29.909 29.700 -0.084 0.000 0.858 89 E HN 0.048 nan 8.360 nan 0.000 0.513 90 T N 1.992 116.475 114.554 -0.118 0.000 2.829 90 T HA 0.032 4.381 4.350 -0.001 0.000 0.293 90 T C 0.956 175.809 174.700 0.255 0.000 0.970 90 T CA 0.166 62.277 62.100 0.018 0.000 1.168 90 T CB 0.752 69.570 68.868 -0.083 0.000 0.911 90 T HN -0.031 nan 8.240 nan 0.000 0.535 91 K N 1.917 122.434 120.400 0.194 0.000 2.365 91 K HA 0.220 4.539 4.320 -0.001 0.000 0.195 91 K C 0.335 177.075 176.600 0.234 0.000 1.079 91 K CA 0.318 56.703 56.287 0.162 0.000 0.979 91 K CB 0.703 33.237 32.500 0.056 0.000 0.929 91 K HN 0.374 nan 8.250 nan 0.000 0.523 92 V N 2.635 122.688 119.914 0.231 0.000 2.540 92 V HA 0.431 4.551 4.120 -0.001 0.000 0.302 92 V C -0.314 175.903 176.094 0.206 0.000 1.035 92 V CA -0.804 61.595 62.300 0.164 0.000 0.873 92 V CB 2.043 33.930 31.823 0.107 0.000 0.992 92 V HN -0.000 nan 8.190 nan 0.000 0.428 93 I N 3.665 124.314 120.570 0.133 0.000 2.362 93 I HA 0.624 4.793 4.170 -0.001 0.000 0.289 93 I C 0.754 176.926 176.117 0.092 0.000 0.994 93 I CA -0.153 61.222 61.300 0.125 0.000 1.158 93 I CB 1.764 39.784 38.000 0.035 0.000 1.315 93 I HN 0.732 nan 8.210 nan 0.000 0.451 94 G N 6.959 115.831 108.800 0.120 0.000 2.371 94 G HA2 0.800 4.759 3.960 -0.001 0.000 0.326 94 G HA3 0.800 4.759 3.960 -0.001 0.000 0.326 94 G C -0.787 174.189 174.900 0.128 0.000 1.127 94 G CA -0.410 44.740 45.100 0.082 0.000 0.885 94 G HN 0.508 nan 8.290 nan 0.000 0.477 95 I N 1.407 122.037 120.570 0.099 0.000 2.512 95 I HA 0.245 4.414 4.170 -0.001 0.000 0.287 95 I C -1.265 174.926 176.117 0.124 0.000 1.069 95 I CA -0.718 60.663 61.300 0.135 0.000 1.056 95 I CB 2.384 40.419 38.000 0.058 0.000 1.229 95 I HN 0.338 nan 8.210 nan 0.000 0.429 96 D N 5.053 125.538 120.400 0.141 0.000 2.272 96 D HA 0.303 4.942 4.640 -0.001 0.000 0.247 96 D C 0.040 176.397 176.300 0.094 0.000 0.990 96 D CA 0.249 54.301 54.000 0.087 0.000 0.931 96 D CB 1.208 42.039 40.800 0.052 0.000 1.195 96 D HN 0.435 nan 8.370 nan 0.000 0.477 97 E N 0.690 120.894 120.200 0.006 0.000 2.360 97 E HA -0.168 4.181 4.350 -0.001 0.000 0.238 97 E C 1.023 177.552 176.600 -0.117 0.000 1.186 97 E CA 0.230 56.575 56.400 -0.092 0.000 0.719 97 E CB -1.700 28.022 29.700 0.037 0.000 1.236 97 E HN 0.311 nan 8.360 nan 0.000 0.386 98 V N 1.204 121.107 119.914 -0.017 0.000 2.568 98 V HA -0.302 3.817 4.120 -0.001 0.000 0.253 98 V C 2.700 178.773 176.094 -0.035 0.000 1.072 98 V CA 2.584 64.965 62.300 0.135 0.000 1.084 98 V CB -0.190 31.685 31.823 0.086 0.000 0.676 98 V HN 0.504 nan 8.190 nan 0.000 0.469 99 Q N -0.992 118.579 119.800 -0.381 0.000 2.443 99 Q HA -0.224 4.115 4.340 -0.001 0.000 0.213 99 Q C 1.678 177.344 176.000 -0.557 0.000 0.982 99 Q CA 1.886 57.314 55.803 -0.626 0.000 0.894 99 Q CB -0.711 27.217 28.738 -1.350 0.000 0.947 99 Q HN 0.619 nan 8.270 nan 0.000 0.480 100 F N -0.182 119.588 119.950 -0.300 0.000 2.743 100 F HA 0.271 4.798 4.527 0.000 0.000 0.297 100 F C 0.679 176.311 175.800 -0.279 0.000 1.131 100 F CA -0.797 57.032 58.000 -0.284 0.000 1.426 100 F CB -0.148 38.642 39.000 -0.351 0.000 1.116 100 F HN -0.139 nan 8.300 nan 0.000 0.583 101 F N 1.019 121.007 119.950 0.063 0.000 2.399 101 F HA 0.241 4.767 4.527 -0.001 0.000 0.313 101 F C 0.989 176.802 175.800 0.022 0.000 1.202 101 F CA -1.114 56.900 58.000 0.022 0.000 1.192 101 F CB 0.139 39.120 39.000 -0.032 0.000 1.256 101 F HN -0.061 nan 8.300 nan 0.000 0.558 102 D N -1.004 119.540 120.400 0.240 0.000 2.567 102 D HA 0.125 4.764 4.640 -0.001 0.000 0.275 102 D C 0.569 176.921 176.300 0.086 0.000 1.195 102 D CA -0.402 53.678 54.000 0.132 0.000 1.087 102 D CB -0.210 40.649 40.800 0.098 0.000 1.165 102 D HN 0.486 nan 8.370 nan 0.000 0.609 103 D N -1.290 119.143 120.400 0.055 0.000 2.190 103 D HA -0.183 4.456 4.640 -0.001 0.000 0.200 103 D C 1.695 177.991 176.300 -0.007 0.000 0.992 103 D CA 1.189 55.207 54.000 0.029 0.000 0.854 103 D CB 0.107 40.927 40.800 0.032 0.000 0.936 103 D HN 0.313 nan 8.370 nan 0.000 0.462 104 R N -0.401 120.090 120.500 -0.016 0.000 2.241 104 R HA -0.070 4.269 4.340 -0.001 0.000 0.224 104 R C 2.117 178.339 176.300 -0.130 0.000 1.101 104 R CA 0.493 56.556 56.100 -0.062 0.000 0.995 104 R CB -0.303 29.967 30.300 -0.050 0.000 0.870 104 R HN 0.300 nan 8.270 nan 0.000 0.463 105 I N 0.407 120.892 120.570 -0.142 0.000 2.361 105 I HA -0.300 3.870 4.170 -0.001 0.000 0.251 105 I C 1.780 177.756 176.117 -0.235 0.000 1.133 105 I CA 1.253 62.397 61.300 -0.259 0.000 1.413 105 I CB -0.068 37.768 38.000 -0.273 0.000 1.073 105 I HN 0.179 nan 8.210 nan 0.000 0.424 106 C N 0.009 119.208 119.300 -0.167 0.000 2.436 106 C HA -0.166 4.294 4.460 -0.001 0.000 0.277 106 C C 2.680 177.476 174.990 -0.324 0.000 1.241 106 C CA 1.160 60.058 59.018 -0.199 0.000 1.721 106 C CB -1.183 26.520 27.740 -0.061 0.000 2.043 106 C HN 0.581 nan 8.230 nan 0.000 0.472 107 E N 0.717 120.759 120.200 -0.263 0.000 2.085 107 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 107 E C 2.055 178.518 176.600 -0.229 0.000 0.994 107 E CA 1.637 57.889 56.400 -0.248 0.000 0.801 107 E CB -0.007 29.592 29.700 -0.169 0.000 0.743 107 E HN 0.429 nan 8.360 nan 0.000 0.453 108 V N 1.093 120.869 119.914 -0.231 0.000 2.287 108 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 108 V C 2.429 178.376 176.094 -0.245 0.000 1.053 108 V CA 1.939 64.090 62.300 -0.248 0.000 1.027 108 V CB -0.856 30.782 31.823 -0.308 0.000 0.646 108 V HN 0.469 nan 8.190 nan 0.000 0.447 109 A N 0.209 122.878 122.820 -0.253 0.000 1.877 109 A HA -0.290 4.029 4.320 -0.001 0.000 0.216 109 A C 2.037 179.522 177.584 -0.164 0.000 1.186 109 A CA 2.396 54.308 52.037 -0.208 0.000 0.620 109 A CB -0.939 17.941 19.000 -0.201 0.000 0.822 109 A HN 0.695 nan 8.150 nan 0.000 0.443 110 N N -0.342 118.227 118.700 -0.218 0.000 2.069 110 N HA -0.125 4.615 4.740 -0.001 0.000 0.191 110 N C 1.622 177.064 175.510 -0.113 0.000 1.031 110 N CA 1.546 54.480 53.050 -0.192 0.000 0.852 110 N CB -0.329 37.956 38.487 -0.336 0.000 1.018 110 N HN 0.510 nan 8.380 nan 0.000 0.423 111 I N 0.848 121.343 120.570 -0.125 0.000 2.226 111 I HA -0.254 3.916 4.170 -0.001 0.000 0.245 111 I C 1.914 178.023 176.117 -0.014 0.000 1.100 111 I CA 0.922 62.176 61.300 -0.075 0.000 1.374 111 I CB -0.147 37.794 38.000 -0.097 0.000 1.057 111 I HN 0.161 nan 8.210 nan 0.000 0.413 112 L N 0.310 121.515 121.223 -0.030 0.000 1.994 112 L HA -0.223 4.116 4.340 -0.001 0.000 0.208 112 L C 2.856 179.836 176.870 0.184 0.000 1.071 112 L CA 1.516 56.408 54.840 0.087 0.000 0.745 112 L CB -0.823 41.176 42.059 -0.100 0.000 0.892 112 L HN 0.234 nan 8.230 nan 0.000 0.431 113 A N -0.069 122.791 122.820 0.067 0.000 1.908 113 A HA -0.244 4.075 4.320 -0.001 0.000 0.218 113 A C 2.130 179.756 177.584 0.070 0.000 1.181 113 A CA 1.884 53.962 52.037 0.069 0.000 0.627 113 A CB -0.519 18.519 19.000 0.063 0.000 0.818 113 A HN 0.499 nan 8.150 nan 0.000 0.445 114 E N -0.598 119.629 120.200 0.046 0.000 2.268 114 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 114 E C 0.690 177.307 176.600 0.028 0.000 0.995 114 E CA 1.063 57.482 56.400 0.033 0.000 0.836 114 E CB -0.152 29.553 29.700 0.009 0.000 0.763 114 E HN 0.709 nan 8.360 nan 0.000 0.491 115 N N -1.019 117.712 118.700 0.052 0.000 2.251 115 N HA 0.132 4.871 4.740 -0.001 0.000 0.217 115 N C 0.277 175.710 175.510 -0.128 0.000 1.124 115 N CA 0.404 53.466 53.050 0.020 0.000 0.843 115 N CB 1.566 40.117 38.487 0.107 0.000 1.024 115 N HN 0.176 nan 8.380 nan 0.000 0.501 116 G N -0.378 108.357 108.800 -0.109 0.000 2.159 116 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.227 116 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.227 116 G C -0.206 174.503 174.900 -0.318 0.000 0.986 116 G CA -0.524 44.447 45.100 -0.214 0.000 0.651 116 G HN 0.191 nan 8.290 nan 0.000 0.523 117 F N 0.448 120.358 119.950 -0.067 0.000 2.385 117 F HA 0.598 5.123 4.527 -0.003 0.000 0.336 117 F C 0.887 176.529 175.800 -0.264 0.000 1.100 117 F CA -0.865 57.066 58.000 -0.114 0.000 1.116 117 F CB 1.743 40.704 39.000 -0.065 0.000 1.166 117 F HN -0.051 nan 8.300 nan 0.000 0.511 118 V N 4.108 123.894 119.914 -0.213 0.000 2.432 118 V HA 0.275 4.395 4.120 -0.001 0.000 0.271 118 V C -0.300 175.639 176.094 -0.258 0.000 1.046 118 V CA -0.622 61.318 62.300 -0.602 0.000 0.945 118 V CB 1.020 32.309 31.823 -0.890 0.000 0.992 118 V HN 0.473 nan 8.190 nan 0.000 0.471 119 V N 7.079 126.858 119.914 -0.225 0.000 2.334 119 V HA 0.477 4.596 4.120 -0.001 0.000 0.281 119 V C -0.119 175.949 176.094 -0.044 0.000 1.016 119 V CA -0.376 61.870 62.300 -0.090 0.000 0.832 119 V CB 1.294 33.073 31.823 -0.074 0.000 0.999 119 V HN 0.667 nan 8.190 nan 0.000 0.439 120 I N 6.270 126.834 120.570 -0.009 0.000 2.330 120 I HA 0.509 4.678 4.170 -0.001 0.000 0.289 120 I C -0.436 175.715 176.117 0.057 0.000 1.001 120 I CA -0.172 61.152 61.300 0.040 0.000 1.193 120 I CB 1.265 39.283 38.000 0.031 0.000 1.345 120 I HN 0.427 nan 8.210 nan 0.000 0.461 121 I N 4.981 125.614 120.570 0.105 0.000 2.436 121 I HA 0.360 4.529 4.170 -0.001 0.000 0.289 121 I C -0.134 176.107 176.117 0.206 0.000 1.010 121 I CA -0.332 61.046 61.300 0.129 0.000 1.098 121 I CB 2.064 40.110 38.000 0.078 0.000 1.266 121 I HN 0.474 nan 8.210 nan 0.000 0.434 122 S N 3.677 119.456 115.700 0.131 0.000 2.513 122 S HA 0.955 5.425 4.470 -0.001 0.000 0.299 122 S C -0.446 174.189 174.600 0.058 0.000 1.087 122 S CA -0.357 57.885 58.200 0.070 0.000 1.012 122 S CB 1.740 64.941 63.200 0.003 0.000 1.044 122 S HN 0.956 nan 8.310 nan 0.000 0.485 123 G N 2.367 111.167 108.800 0.001 0.000 2.356 123 G HA2 0.357 4.316 3.960 -0.001 0.000 0.294 123 G HA3 0.357 4.316 3.960 -0.001 0.000 0.294 123 G C -1.819 172.987 174.900 -0.157 0.000 1.423 123 G CA -0.957 44.083 45.100 -0.099 0.000 0.806 123 G HN 0.770 nan 8.290 nan 0.000 0.527 124 L N 1.209 122.275 121.223 -0.260 0.000 2.453 124 L HA 0.193 4.532 4.340 -0.001 0.000 0.272 124 L C 1.353 178.202 176.870 -0.035 0.000 1.182 124 L CA -0.438 54.298 54.840 -0.173 0.000 0.858 124 L CB 0.845 42.786 42.059 -0.196 0.000 1.120 124 L HN 0.855 nan 8.230 nan 0.000 0.474 125 D N 1.376 121.798 120.400 0.036 0.000 2.240 125 D HA -0.027 4.612 4.640 -0.001 0.000 0.206 125 D C 0.197 176.604 176.300 0.178 0.000 0.963 125 D CA 0.807 54.900 54.000 0.155 0.000 0.863 125 D CB 0.330 41.266 40.800 0.228 0.000 0.973 125 D HN 0.356 nan 8.370 nan 0.000 0.501 126 K N 0.614 121.085 120.400 0.119 0.000 2.316 126 K HA 0.309 4.628 4.320 -0.001 0.000 0.251 126 K C -0.344 176.317 176.600 0.102 0.000 0.934 126 K CA -0.874 55.443 56.287 0.049 0.000 0.802 126 K CB 1.816 34.240 32.500 -0.126 0.000 1.171 126 K HN 0.031 nan 8.250 nan 0.000 0.426 127 N N 0.979 119.586 118.700 -0.155 0.000 2.366 127 N HA 0.021 4.760 4.740 -0.001 0.000 0.277 127 N C 0.860 176.337 175.510 -0.056 0.000 1.275 127 N CA -0.386 52.434 53.050 -0.384 0.000 0.964 127 N CB -0.087 37.889 38.487 -0.851 0.000 1.167 127 N HN 0.625 nan 8.380 nan 0.000 0.568 128 F N -1.627 118.312 119.950 -0.018 0.000 2.307 128 F HA 0.092 4.619 4.527 -0.000 0.000 0.301 128 F C 1.238 177.183 175.800 0.242 0.000 1.076 128 F CA 0.804 58.914 58.000 0.183 0.000 1.383 128 F CB -0.319 38.797 39.000 0.193 0.000 1.055 128 F HN 0.304 nan 8.300 nan 0.000 0.526 129 K N 0.741 120.672 120.400 -0.782 0.000 2.432 129 K HA 0.224 4.543 4.320 -0.001 0.000 0.196 129 K C 1.616 178.247 176.600 0.053 0.000 1.038 129 K CA 0.653 56.640 56.287 -0.500 0.000 0.986 129 K CB -0.343 31.708 32.500 -0.749 0.000 0.782 129 K HN 0.548 nan 8.250 nan 0.000 0.485 130 G N 1.914 110.725 108.800 0.020 0.000 2.157 130 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.248 130 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.248 130 G C -0.342 174.532 174.900 -0.044 0.000 0.979 130 G CA -0.000 45.094 45.100 -0.010 0.000 0.650 130 G HN 0.386 nan 8.290 nan 0.000 0.529 131 E N 0.765 120.913 120.200 -0.085 0.000 2.250 131 E HA 0.438 4.787 4.350 -0.001 0.000 0.269 131 E C -2.520 174.049 176.600 -0.051 0.000 1.018 131 E CA -2.255 54.108 56.400 -0.062 0.000 0.873 131 E CB 1.158 30.812 29.700 -0.078 0.000 1.134 131 E HN 0.057 nan 8.360 nan 0.000 0.403 132 P HA -0.097 nan 4.420 nan 0.000 0.262 132 P C -0.979 176.381 177.300 0.100 0.000 1.182 132 P CA 0.629 63.778 63.100 0.082 0.000 0.761 132 P CB 0.079 31.836 31.700 0.096 0.000 0.795 133 F N 3.846 123.798 119.950 0.003 0.000 2.439 133 F HA 0.329 4.855 4.527 -0.003 0.000 0.356 133 F C 1.512 177.300 175.800 -0.020 0.000 1.161 133 F CA 0.477 58.462 58.000 -0.025 0.000 1.151 133 F CB -0.181 38.776 39.000 -0.071 0.000 1.222 133 F HN 0.653 nan 8.300 nan 0.000 0.558 134 G N 6.223 115.251 108.800 0.381 0.000 2.596 134 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.304 134 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.304 134 G C -1.659 173.325 174.900 0.139 0.000 1.189 134 G CA 0.115 45.362 45.100 0.246 0.000 0.986 134 G HN 0.553 nan 8.290 nan 0.000 0.548 135 P HA 0.207 nan 4.420 nan 0.000 0.255 135 P C 1.889 179.197 177.300 0.012 0.000 1.248 135 P CA 1.008 64.140 63.100 0.053 0.000 0.807 135 P CB -0.117 31.609 31.700 0.043 0.000 1.150 136 I N -2.210 118.368 120.570 0.014 0.000 2.614 136 I HA -0.028 4.141 4.170 -0.001 0.000 0.258 136 I C 2.148 178.260 176.117 -0.008 0.000 1.189 136 I CA 1.275 62.529 61.300 -0.076 0.000 1.462 136 I CB -1.446 36.558 38.000 0.007 0.000 1.092 136 I HN -0.163 nan 8.210 nan 0.000 0.442 137 A N 1.545 124.447 122.820 0.136 0.000 1.917 137 A HA -0.240 4.079 4.320 -0.001 0.000 0.219 137 A C 2.379 180.063 177.584 0.166 0.000 1.182 137 A CA 2.205 54.390 52.037 0.247 0.000 0.633 137 A CB -0.731 18.359 19.000 0.151 0.000 0.819 137 A HN 0.553 nan 8.150 nan 0.000 0.448 138 K N -0.569 119.858 120.400 0.044 0.000 2.148 138 K HA 0.024 4.343 4.320 -0.001 0.000 0.204 138 K C 1.791 178.349 176.600 -0.070 0.000 1.050 138 K CA 1.072 57.339 56.287 -0.035 0.000 0.942 138 K CB -0.316 32.218 32.500 0.058 0.000 0.724 138 K HN 0.481 nan 8.250 nan 0.000 0.446 139 L N -0.202 120.945 121.223 -0.127 0.000 2.131 139 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 139 L C 2.043 178.755 176.870 -0.263 0.000 1.092 139 L CA 0.956 55.608 54.840 -0.314 0.000 0.759 139 L CB -0.371 41.178 42.059 -0.850 0.000 0.903 139 L HN 0.076 nan 8.230 nan 0.000 0.435 140 F N 0.541 120.433 119.950 -0.097 0.000 2.120 140 F HA -0.296 4.228 4.527 -0.004 0.000 0.300 140 F C 2.937 178.735 175.800 -0.004 0.000 1.095 140 F CA 2.016 60.069 58.000 0.089 0.000 1.249 140 F CB -1.117 37.948 39.000 0.107 0.000 0.995 140 F HN 0.240 nan 8.300 nan 0.000 0.480 141 T N -2.655 111.934 114.554 0.058 0.000 2.812 141 T HA -0.227 4.122 4.350 -0.001 0.000 0.264 141 T C 1.807 176.425 174.700 -0.136 0.000 1.042 141 T CA 1.391 63.412 62.100 -0.132 0.000 1.140 141 T CB -0.933 67.715 68.868 -0.366 0.000 0.870 141 T HN 0.226 nan 8.240 nan 0.000 0.445 142 Y N 2.372 122.689 120.300 0.027 0.000 2.457 142 Y HA 0.557 5.109 4.550 0.004 0.000 0.292 142 Y C 1.845 177.764 175.900 0.031 0.000 1.125 142 Y CA -0.749 57.355 58.100 0.008 0.000 1.254 142 Y CB -0.775 37.662 38.460 -0.040 0.000 1.012 142 Y HN 0.358 nan 8.280 nan 0.000 0.555 143 A N 0.665 123.587 122.820 0.169 0.000 2.451 143 A HA 0.113 4.432 4.320 -0.001 0.000 0.266 143 A C 0.643 178.340 177.584 0.188 0.000 1.119 143 A CA -0.273 51.871 52.037 0.178 0.000 0.786 143 A CB -0.123 19.002 19.000 0.208 0.000 1.061 143 A HN 0.390 nan 8.150 nan 0.000 0.503 144 D N 1.039 121.559 120.400 0.199 0.000 2.149 144 D HA -0.084 4.555 4.640 -0.001 0.000 0.198 144 D C 0.821 177.198 176.300 0.128 0.000 0.990 144 D CA 1.711 55.803 54.000 0.155 0.000 0.839 144 D CB 0.185 41.085 40.800 0.167 0.000 0.948 144 D HN 0.588 nan 8.370 nan 0.000 0.460 145 K N 0.419 120.924 120.400 0.175 0.000 2.426 145 K HA 0.469 4.788 4.320 -0.001 0.000 0.254 145 K C -1.522 175.189 176.600 0.184 0.000 0.936 145 K CA -0.495 55.880 56.287 0.146 0.000 0.801 145 K CB 1.203 33.783 32.500 0.133 0.000 1.139 145 K HN -0.085 nan 8.250 nan 0.000 0.424 146 I N 2.944 123.610 120.570 0.159 0.000 2.406 146 I HA 0.234 4.403 4.170 -0.001 0.000 0.290 146 I C -0.551 175.613 176.117 0.079 0.000 0.999 146 I CA -0.667 60.735 61.300 0.170 0.000 1.124 146 I CB 2.270 40.431 38.000 0.269 0.000 1.289 146 I HN 0.507 nan 8.210 nan 0.000 0.441 147 T N 5.572 120.127 114.554 0.002 0.000 2.912 147 T HA 0.213 4.562 4.350 -0.001 0.000 0.326 147 T C -0.250 174.399 174.700 -0.086 0.000 1.080 147 T CA -0.635 61.449 62.100 -0.027 0.000 1.000 147 T CB 0.567 69.419 68.868 -0.026 0.000 1.008 147 T HN 0.421 nan 8.240 nan 0.000 0.473 148 K N 5.061 125.443 120.400 -0.030 0.000 2.263 148 K HA 0.416 4.735 4.320 -0.001 0.000 0.282 148 K C -0.366 176.216 176.600 -0.030 0.000 1.089 148 K CA -0.481 55.786 56.287 -0.034 0.000 0.907 148 K CB 0.217 32.733 32.500 0.027 0.000 1.148 148 K HN 0.524 nan 8.250 nan 0.000 0.470 149 L N 3.043 124.235 121.223 -0.051 0.000 2.421 149 L HA 0.354 4.693 4.340 -0.001 0.000 0.263 149 L C 0.614 177.482 176.870 -0.004 0.000 1.122 149 L CA -0.638 54.188 54.840 -0.024 0.000 0.804 149 L CB 1.480 43.519 42.059 -0.032 0.000 1.150 149 L HN 0.696 nan 8.230 nan 0.000 0.457 150 T N -1.060 113.505 114.554 0.019 0.000 2.885 150 T HA 0.788 5.137 4.350 -0.001 0.000 0.285 150 T C -0.190 174.546 174.700 0.060 0.000 1.019 150 T CA -0.741 61.384 62.100 0.042 0.000 1.010 150 T CB 2.052 70.950 68.868 0.050 0.000 1.022 150 T HN 0.672 nan 8.240 nan 0.000 0.466 151 A N 2.293 125.166 122.820 0.089 0.000 2.517 151 A HA 0.813 5.132 4.320 -0.001 0.000 0.280 151 A C -0.211 177.437 177.584 0.106 0.000 1.353 151 A CA -1.010 51.098 52.037 0.118 0.000 0.907 151 A CB 0.348 19.457 19.000 0.182 0.000 1.495 151 A HN 0.806 nan 8.150 nan 0.000 0.506 152 I N 0.234 120.866 120.570 0.105 0.000 2.378 152 I HA 0.210 4.379 4.170 -0.001 0.000 0.291 152 I C 0.207 176.378 176.117 0.090 0.000 0.992 152 I CA -0.432 60.918 61.300 0.083 0.000 1.154 152 I CB 0.682 38.714 38.000 0.054 0.000 1.315 152 I HN 0.641 nan 8.210 nan 0.000 0.448 153 C N 6.284 125.645 119.300 0.101 0.000 2.592 153 C HA -0.031 4.429 4.460 -0.001 0.000 0.408 153 C C 2.049 177.070 174.990 0.052 0.000 1.436 153 C CA 0.094 59.177 59.018 0.108 0.000 1.595 153 C CB -1.128 26.703 27.740 0.153 0.000 2.487 153 C HN 0.936 nan 8.230 nan 0.000 0.610 154 N N 2.672 121.395 118.700 0.037 0.000 2.381 154 N HA -0.086 4.654 4.740 -0.001 0.000 0.182 154 N C 1.699 177.180 175.510 -0.048 0.000 1.025 154 N CA 1.601 54.643 53.050 -0.013 0.000 0.888 154 N CB 0.112 38.591 38.487 -0.013 0.000 0.965 154 N HN 0.800 nan 8.380 nan 0.000 0.438 155 E N -0.933 119.213 120.200 -0.091 0.000 2.075 155 E HA 0.020 4.369 4.350 -0.001 0.000 0.190 155 E C 1.580 178.079 176.600 -0.168 0.000 0.969 155 E CA 1.113 57.379 56.400 -0.223 0.000 0.815 155 E CB 0.005 29.358 29.700 -0.578 0.000 0.776 155 E HN 0.640 nan 8.360 nan 0.000 0.457 156 C N -2.369 116.891 119.300 -0.066 0.000 3.642 156 C HA 0.657 5.116 4.460 -0.001 0.000 0.305 156 C C 1.648 176.680 174.990 0.070 0.000 1.492 156 C CA 0.389 59.437 59.018 0.050 0.000 1.809 156 C CB 0.336 28.209 27.740 0.221 0.000 2.639 156 C HN 0.455 nan 8.230 nan 0.000 0.672 157 G N 1.437 110.272 108.800 0.059 0.000 2.212 157 G HA2 0.031 3.990 3.960 -0.001 0.000 0.266 157 G HA3 0.031 3.990 3.960 -0.001 0.000 0.266 157 G C 0.480 175.423 174.900 0.071 0.000 0.978 157 G CA 0.450 45.582 45.100 0.055 0.000 0.632 157 G HN 1.625 nan 8.290 nan 0.000 0.537 158 A N 0.062 122.940 122.820 0.097 0.000 2.366 158 A HA 0.545 4.864 4.320 -0.001 0.000 0.250 158 A C 0.588 178.230 177.584 0.097 0.000 1.099 158 A CA 0.376 52.471 52.037 0.097 0.000 0.794 158 A CB 0.164 19.235 19.000 0.118 0.000 1.056 158 A HN 0.564 nan 8.150 nan 0.000 0.499 159 E N -0.005 120.246 120.200 0.086 0.000 2.480 159 E HA 0.281 4.630 4.350 -0.001 0.000 0.258 159 E C 0.097 176.765 176.600 0.114 0.000 0.984 159 E CA 0.326 56.779 56.400 0.087 0.000 0.930 159 E CB 0.397 30.139 29.700 0.070 0.000 0.936 159 E HN 0.669 nan 8.360 nan 0.000 0.466 160 A N 2.777 125.670 122.820 0.122 0.000 2.290 160 A HA 0.346 4.665 4.320 -0.001 0.000 0.310 160 A C 0.755 178.429 177.584 0.150 0.000 1.202 160 A CA -0.508 51.623 52.037 0.157 0.000 0.837 160 A CB 0.735 19.836 19.000 0.169 0.000 1.139 160 A HN 0.708 nan 8.150 nan 0.000 0.509 161 T N -1.174 113.502 114.554 0.204 0.000 3.004 161 T HA 0.322 4.671 4.350 -0.001 0.000 0.266 161 T C 0.177 174.903 174.700 0.043 0.000 0.986 161 T CA 0.338 62.527 62.100 0.148 0.000 0.902 161 T CB -0.240 68.746 68.868 0.196 0.000 1.118 161 T HN 0.651 nan 8.240 nan 0.000 0.522 162 H N 0.725 119.806 119.070 0.018 0.000 2.747 162 H HA 0.753 5.309 4.556 -0.001 0.000 0.371 162 H C -0.879 174.495 175.328 0.075 0.000 1.161 162 H CA -0.678 55.335 56.048 -0.058 0.000 1.167 162 H CB 2.027 31.634 29.762 -0.259 0.000 1.732 162 H HN 0.021 nan 8.280 nan 0.000 0.544 163 S N 1.794 117.613 115.700 0.197 0.000 2.442 163 S HA 0.339 4.808 4.470 -0.001 0.000 0.297 163 S C -0.769 174.121 174.600 0.484 0.000 1.131 163 S CA -0.630 57.753 58.200 0.305 0.000 1.092 163 S CB 0.653 63.975 63.200 0.203 0.000 0.998 163 S HN 0.338 nan 8.310 nan 0.000 0.478 164 L N 3.971 125.482 121.223 0.480 0.000 2.296 164 L HA 0.529 4.868 4.340 -0.001 0.000 0.286 164 L C 0.019 177.086 176.870 0.327 0.000 1.023 164 L CA -0.335 54.746 54.840 0.402 0.000 0.812 164 L CB 0.968 43.165 42.059 0.230 0.000 1.223 164 L HN 0.602 nan 8.230 nan 0.000 0.421 165 R N 4.641 125.286 120.500 0.241 0.000 2.346 165 R HA 0.491 4.830 4.340 -0.001 0.000 0.311 165 R C -1.051 175.193 176.300 -0.093 0.000 0.983 165 R CA -0.598 55.476 56.100 -0.043 0.000 0.880 165 R CB 0.812 30.997 30.300 -0.192 0.000 1.100 165 R HN 0.632 nan 8.270 nan 0.000 0.453 166 K N 5.128 125.459 120.400 -0.115 0.000 2.345 166 K HA 0.431 4.750 4.320 -0.001 0.000 0.255 166 K C -0.793 175.794 176.600 -0.021 0.000 0.934 166 K CA -0.862 55.374 56.287 -0.085 0.000 0.801 166 K CB 1.852 34.293 32.500 -0.098 0.000 1.137 166 K HN 0.420 nan 8.250 nan 0.000 0.424 167 I N 2.911 123.475 120.570 -0.010 0.000 2.382 167 I HA 0.135 4.304 4.170 -0.001 0.000 0.286 167 I C -0.222 175.911 176.117 0.026 0.000 1.002 167 I CA -0.334 60.977 61.300 0.019 0.000 1.135 167 I CB 1.044 39.029 38.000 -0.024 0.000 1.288 167 I HN 0.725 nan 8.210 nan 0.000 0.448 168 D N 5.321 125.741 120.400 0.034 0.000 2.772 168 D HA -0.187 4.452 4.640 -0.001 0.000 0.233 168 D C 1.334 177.645 176.300 0.018 0.000 1.143 168 D CA 1.655 55.668 54.000 0.021 0.000 0.700 168 D CB -0.825 39.987 40.800 0.021 0.000 1.076 168 D HN 1.154 nan 8.370 nan 0.000 0.430 169 G N -0.761 108.046 108.800 0.012 0.000 2.179 169 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.260 169 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.260 169 G C 0.382 175.314 174.900 0.052 0.000 0.977 169 G CA 0.784 45.894 45.100 0.017 0.000 0.641 169 G HN 0.532 nan 8.290 nan 0.000 0.533 170 K N 0.462 120.900 120.400 0.063 0.000 2.221 170 K HA 0.550 4.869 4.320 -0.001 0.000 0.258 170 K C 0.155 176.840 176.600 0.142 0.000 0.944 170 K CA -0.939 55.426 56.287 0.129 0.000 0.823 170 K CB 0.527 33.079 32.500 0.086 0.000 1.113 170 K HN 0.301 nan 8.250 nan 0.000 0.431 171 H N 0.983 120.061 119.070 0.014 0.000 3.064 171 H HA 0.023 4.577 4.556 -0.002 0.000 0.329 171 H C 0.023 175.372 175.328 0.036 0.000 1.020 171 H CA 0.433 56.494 56.048 0.022 0.000 1.402 171 H CB 0.466 30.232 29.762 0.007 0.000 1.379 171 H HN 0.641 nan 8.280 nan 0.000 0.594 172 A N 3.099 126.000 122.820 0.134 0.000 2.477 172 A HA 0.098 4.417 4.320 -0.001 0.000 0.246 172 A C 0.369 178.096 177.584 0.238 0.000 1.078 172 A CA -0.380 51.723 52.037 0.110 0.000 0.770 172 A CB -0.069 18.920 19.000 -0.019 0.000 1.011 172 A HN 0.856 nan 8.150 nan 0.000 0.494 173 D N 0.433 120.947 120.400 0.190 0.000 2.372 173 D HA 0.116 4.755 4.640 -0.001 0.000 0.243 173 D C 0.923 177.423 176.300 0.333 0.000 1.121 173 D CA 0.112 54.241 54.000 0.215 0.000 0.898 173 D CB 0.243 41.127 40.800 0.139 0.000 1.202 173 D HN 0.524 nan 8.370 nan 0.000 0.428 174 Y N 2.751 123.130 120.300 0.131 0.000 2.241 174 Y HA -0.220 4.328 4.550 -0.002 0.000 0.286 174 Y C 1.094 177.053 175.900 0.099 0.000 1.166 174 Y CA 1.889 60.020 58.100 0.051 0.000 1.203 174 Y CB -0.153 38.292 38.460 -0.026 0.000 0.977 174 Y HN 0.518 nan 8.280 nan 0.000 0.529 175 N N 0.038 118.834 118.700 0.161 0.000 2.322 175 N HA -0.006 4.733 4.740 -0.001 0.000 0.194 175 N C -0.583 174.983 175.510 0.093 0.000 1.126 175 N CA 0.023 53.124 53.050 0.085 0.000 0.845 175 N CB 0.055 38.617 38.487 0.125 0.000 0.976 175 N HN 0.221 nan 8.380 nan 0.000 0.475 176 D N 1.043 121.555 120.400 0.185 0.000 2.361 176 D HA 0.017 4.656 4.640 -0.001 0.000 0.239 176 D C -0.080 176.275 176.300 0.091 0.000 1.200 176 D CA 0.189 54.235 54.000 0.077 0.000 0.915 176 D CB 0.419 41.144 40.800 -0.125 0.000 1.170 176 D HN 0.038 nan 8.370 nan 0.000 0.444 177 D N 0.529 120.900 120.400 -0.048 0.000 2.458 177 D HA 0.006 4.645 4.640 -0.001 0.000 0.243 177 D C 1.406 177.716 176.300 0.016 0.000 1.146 177 D CA 0.054 54.041 54.000 -0.022 0.000 0.877 177 D CB 0.661 41.422 40.800 -0.065 0.000 1.176 177 D HN 0.282 nan 8.370 nan 0.000 0.461 178 I N 1.235 121.875 120.570 0.116 0.000 2.202 178 I HA -0.162 4.008 4.170 -0.001 0.000 0.242 178 I C 0.851 177.051 176.117 0.138 0.000 1.091 178 I CA 0.779 62.178 61.300 0.165 0.000 1.368 178 I CB 0.099 38.106 38.000 0.011 0.000 1.058 178 I HN 0.123 nan 8.210 nan 0.000 0.410 179 V N 2.700 122.704 119.914 0.150 0.000 2.427 179 V HA 0.145 4.264 4.120 -0.001 0.000 0.268 179 V C 0.028 176.182 176.094 0.101 0.000 1.046 179 V CA -0.082 62.355 62.300 0.228 0.000 0.970 179 V CB 0.544 32.481 31.823 0.190 0.000 1.001 179 V HN 0.226 nan 8.190 nan 0.000 0.476 180 K N 5.659 126.155 120.400 0.159 0.000 2.656 180 K HA 0.409 4.728 4.320 -0.001 0.000 0.253 180 K C -1.255 175.459 176.600 0.189 0.000 1.002 180 K CA -0.711 55.608 56.287 0.052 0.000 0.880 180 K CB 1.183 33.609 32.500 -0.124 0.000 1.232 180 K HN 0.428 nan 8.250 nan 0.000 0.456 181 I N 3.190 123.824 120.570 0.105 0.000 2.496 181 I HA 0.476 4.646 4.170 -0.001 0.000 0.285 181 I C 0.825 177.116 176.117 0.291 0.000 1.080 181 I CA 0.356 61.752 61.300 0.160 0.000 1.404 181 I CB 0.433 38.459 38.000 0.043 0.000 1.403 181 I HN 0.857 nan 8.210 nan 0.000 0.539 182 G N 4.572 113.608 108.800 0.393 0.000 2.340 182 G HA2 0.340 4.299 3.960 -0.001 0.000 0.298 182 G HA3 0.340 4.299 3.960 -0.001 0.000 0.298 182 G C -1.109 174.082 174.900 0.486 0.000 1.498 182 G CA -0.383 45.039 45.100 0.537 0.000 0.847 182 G HN 0.726 nan 8.290 nan 0.000 0.594 183 C N -1.023 118.507 119.300 0.382 0.000 2.451 183 C HA 0.513 4.972 4.460 -0.001 0.000 0.102 183 C C 2.177 177.441 174.990 0.456 0.000 2.708 183 C CA 0.126 59.373 59.018 0.382 0.000 1.944 183 C CB 0.270 28.169 27.740 0.265 0.000 2.859 183 C HN 0.843 nan 8.230 nan 0.000 0.331 184 Q N 0.056 120.051 119.800 0.325 0.000 2.508 184 Q HA -0.155 4.184 4.340 -0.001 0.000 0.214 184 Q C 1.568 177.560 176.000 -0.014 0.000 0.979 184 Q CA 1.439 57.333 55.803 0.151 0.000 0.911 184 Q CB -0.050 28.675 28.738 -0.021 0.000 0.969 184 Q HN 0.634 nan 8.270 nan 0.000 0.504 185 E N -0.523 119.585 120.200 -0.154 0.000 2.110 185 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 185 E C 0.803 177.016 176.600 -0.645 0.000 0.988 185 E CA 1.274 57.367 56.400 -0.512 0.000 0.804 185 E CB 0.005 29.178 29.700 -0.877 0.000 0.745 185 E HN 0.358 nan 8.360 nan 0.000 0.458 186 F N -2.397 117.536 119.950 -0.029 0.000 2.699 186 F HA 0.279 4.805 4.527 -0.001 0.000 0.295 186 F C 0.108 175.739 175.800 -0.281 0.000 1.052 186 F CA -0.424 57.424 58.000 -0.252 0.000 1.239 186 F CB 0.269 38.961 39.000 -0.514 0.000 1.018 186 F HN -0.173 nan 8.300 nan 0.000 0.627 187 Y N 0.656 121.136 120.300 0.301 0.000 2.409 187 Y HA 0.569 5.119 4.550 -0.001 0.000 0.339 187 Y C 0.382 176.514 175.900 0.387 0.000 1.033 187 Y CA -1.445 56.850 58.100 0.325 0.000 1.094 187 Y CB 1.773 40.431 38.460 0.330 0.000 1.210 187 Y HN -0.111 nan 8.280 nan 0.000 0.456 188 S N 0.819 116.826 115.700 0.511 0.000 2.627 188 S HA 0.946 5.415 4.470 -0.001 0.000 0.283 188 S C -1.120 173.748 174.600 0.447 0.000 1.127 188 S CA -1.043 57.391 58.200 0.390 0.000 0.863 188 S CB 1.754 65.043 63.200 0.147 0.000 1.121 188 S HN 0.863 nan 8.310 nan 0.000 0.479 189 A N 0.853 123.905 122.820 0.387 0.000 2.305 189 A HA 0.832 5.151 4.320 -0.001 0.000 0.322 189 A C -0.066 177.662 177.584 0.239 0.000 1.187 189 A CA -0.612 51.627 52.037 0.336 0.000 0.825 189 A CB 0.452 19.664 19.000 0.354 0.000 1.164 189 A HN 1.899 nan 8.150 nan 0.000 0.498 190 V N -0.246 119.824 119.914 0.260 0.000 3.078 190 V HA 0.682 4.802 4.120 -0.001 0.000 0.311 190 V C 0.367 176.609 176.094 0.247 0.000 1.138 190 V CA -0.964 61.484 62.300 0.247 0.000 1.007 190 V CB 0.439 32.427 31.823 0.275 0.000 1.045 190 V HN 1.542 nan 8.190 nan 0.000 0.432 191 C N 1.973 121.414 119.300 0.235 0.000 2.639 191 C HA 0.477 4.936 4.460 -0.001 0.000 0.360 191 C C 2.032 177.063 174.990 0.069 0.000 1.351 191 C CA 0.151 59.282 59.018 0.188 0.000 2.408 191 C CB 0.120 27.978 27.740 0.197 0.000 2.517 191 C HN 1.200 nan 8.230 nan 0.000 0.696 192 R N 0.009 120.499 120.500 -0.017 0.000 2.096 192 R HA -0.218 4.122 4.340 -0.001 0.000 0.240 192 R C 2.291 178.538 176.300 -0.087 0.000 1.139 192 R CA 2.594 58.558 56.100 -0.227 0.000 0.952 192 R CB -0.801 29.473 30.300 -0.043 0.000 0.854 192 R HN 1.012 nan 8.270 nan 0.000 0.436 193 H N -0.636 118.364 119.070 -0.116 0.000 2.387 193 H HA -0.103 4.452 4.556 -0.002 0.000 0.299 193 H C 0.886 176.090 175.328 -0.207 0.000 1.090 193 H CA 2.249 58.184 56.048 -0.189 0.000 1.332 193 H CB -0.112 29.472 29.762 -0.296 0.000 1.386 193 H HN 0.434 nan 8.280 nan 0.000 0.516 194 H N -1.779 117.246 119.070 -0.076 0.000 2.524 194 H HA 0.109 4.664 4.556 -0.001 0.000 0.280 194 H C -0.224 175.128 175.328 0.040 0.000 1.018 194 H CA 0.121 56.121 56.048 -0.079 0.000 1.165 194 H CB 0.050 29.830 29.762 0.030 0.000 1.411 194 H HN 0.353 nan 8.280 nan 0.000 0.569 195 H N 1.526 120.585 119.070 -0.018 0.000 2.641 195 H HA 0.259 4.814 4.556 -0.000 0.000 0.295 195 H C -0.643 174.697 175.328 0.020 0.000 1.070 195 H CA -0.681 55.369 56.048 0.004 0.000 1.257 195 H CB 0.108 29.755 29.762 -0.192 0.000 1.393 195 H HN -0.046 nan 8.280 nan 0.000 0.464 196 K N 4.706 125.005 120.400 -0.168 0.000 2.345 196 K HA 0.389 4.708 4.320 -0.001 0.000 0.255 196 K C -1.299 175.233 176.600 -0.114 0.000 0.934 196 K CA -0.967 55.247 56.287 -0.123 0.000 0.801 196 K CB 2.632 35.047 32.500 -0.142 0.000 1.137 196 K HN 0.296 nan 8.250 nan 0.000 0.424 197 V N 4.349 124.216 119.914 -0.079 0.000 2.409 197 V HA 0.247 4.366 4.120 -0.001 0.000 0.290 197 V C -2.315 173.798 176.094 0.031 0.000 1.017 197 V CA -2.081 60.227 62.300 0.014 0.000 0.841 197 V CB 1.507 33.370 31.823 0.067 0.000 1.003 197 V HN 0.572 nan 8.190 nan 0.000 0.426 198 P HA 0.167 nan 4.420 nan 0.000 0.266 198 P C 0.365 177.696 177.300 0.052 0.000 1.195 198 P CA 0.293 63.414 63.100 0.036 0.000 0.768 198 P CB 0.202 31.934 31.700 0.053 0.000 0.838 199 N N -0.463 118.238 118.700 0.001 0.000 2.747 199 N HA -0.211 4.528 4.740 -0.001 0.000 0.249 199 N C 0.047 175.438 175.510 -0.198 0.000 1.107 199 N CA 0.697 53.725 53.050 -0.037 0.000 0.707 199 N CB -1.250 37.258 38.487 0.035 0.000 1.054 199 N HN 0.559 nan 8.380 nan 0.000 0.555 200 R N 1.665 122.001 120.500 -0.274 0.000 2.404 200 R HA 0.142 4.482 4.340 -0.001 0.000 0.315 200 R C -2.045 173.866 176.300 -0.649 0.000 1.032 200 R CA -0.643 55.108 56.100 -0.582 0.000 0.992 200 R CB 0.493 30.558 30.300 -0.392 0.000 0.959 200 R HN -0.015 nan 8.270 nan 0.000 0.428 201 P HA 0.100 nan 4.420 nan 0.000 0.282 201 P C -1.461 175.555 177.300 -0.474 0.000 1.249 201 P CA -0.231 62.593 63.100 -0.460 0.000 0.806 201 P CB 0.610 32.095 31.700 -0.358 0.000 0.984 202 Y N 1.376 121.612 120.300 -0.106 0.000 2.326 202 Y HA 0.150 4.699 4.550 -0.002 0.000 0.337 202 Y C 1.418 177.286 175.900 -0.053 0.000 1.023 202 Y CA -0.365 57.695 58.100 -0.067 0.000 1.143 202 Y CB 1.236 39.673 38.460 -0.038 0.000 1.183 202 Y HN 0.146 nan 8.280 nan 0.000 0.485 203 L N 1.870 123.139 121.223 0.077 0.000 2.249 203 L HA 0.050 4.389 4.340 -0.001 0.000 0.207 203 L C 0.256 177.152 176.870 0.043 0.000 1.090 203 L CA 0.707 55.570 54.840 0.038 0.000 0.802 203 L CB -0.390 41.675 42.059 0.011 0.000 0.947 203 L HN 0.546 nan 8.230 nan 0.000 0.453 204 N N -0.903 117.831 118.700 0.056 0.000 2.499 204 N HA 0.077 4.816 4.740 -0.001 0.000 0.281 204 N C 1.187 176.712 175.510 0.026 0.000 1.098 204 N CA 0.433 53.499 53.050 0.026 0.000 0.979 204 N CB 1.303 39.792 38.487 0.003 0.000 1.121 204 N HN 0.038 nan 8.380 nan 0.000 0.466 205 S N 0.554 116.259 115.700 0.009 0.000 2.555 205 S HA -0.122 4.347 4.470 -0.001 0.000 0.230 205 S C 0.899 175.494 174.600 -0.007 0.000 0.978 205 S CA 0.454 58.657 58.200 0.005 0.000 0.934 205 S CB -0.272 62.930 63.200 0.003 0.000 0.766 205 S HN 0.699 nan 8.310 nan 0.000 0.533 206 N N 0.294 118.985 118.700 -0.015 0.000 2.184 206 N HA 0.207 4.946 4.740 -0.001 0.000 0.206 206 N C 0.773 176.275 175.510 -0.013 0.000 1.151 206 N CA 0.209 53.250 53.050 -0.014 0.000 0.878 206 N CB -0.295 38.183 38.487 -0.015 0.000 1.014 206 N HN 0.256 nan 8.380 nan 0.000 0.512 207 S N 1.301 116.971 115.700 -0.050 0.000 2.371 207 S HA -0.026 4.443 4.470 -0.001 0.000 0.224 207 S C 1.491 175.964 174.600 -0.212 0.000 1.029 207 S CA 0.830 58.973 58.200 -0.096 0.000 0.978 207 S CB -0.014 63.159 63.200 -0.046 0.000 0.833 207 S HN 0.449 nan 8.310 nan 0.000 0.466 208 E N 1.255 121.265 120.200 -0.317 0.000 2.106 208 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 208 E C 2.127 178.658 176.600 -0.115 0.000 0.984 208 E CA 1.213 57.399 56.400 -0.357 0.000 0.806 208 E CB -0.195 29.337 29.700 -0.281 0.000 0.750 208 E HN 0.774 nan 8.360 nan 0.000 0.458 209 E N 0.540 120.720 120.200 -0.032 0.000 2.208 209 E HA -0.158 4.191 4.350 -0.001 0.000 0.193 209 E C 1.885 178.550 176.600 0.107 0.000 0.988 209 E CA 0.447 56.867 56.400 0.033 0.000 0.828 209 E CB -0.353 29.361 29.700 0.023 0.000 0.763 209 E HN 0.216 nan 8.360 nan 0.000 0.478 210 F N 1.902 121.837 119.950 -0.025 0.000 2.098 210 F HA -0.017 4.511 4.527 0.001 0.000 0.294 210 F C 2.017 177.897 175.800 0.135 0.000 1.107 210 F CA 1.371 59.392 58.000 0.035 0.000 1.234 210 F CB -0.051 38.923 39.000 -0.044 0.000 1.002 210 F HN -0.105 nan 8.300 nan 0.000 0.472 211 I N 0.565 121.261 120.570 0.210 0.000 2.163 211 I HA -0.348 3.821 4.170 -0.001 0.000 0.243 211 I C 2.503 178.663 176.117 0.071 0.000 1.085 211 I CA 1.817 63.196 61.300 0.131 0.000 1.347 211 I CB -0.607 37.434 38.000 0.068 0.000 1.044 211 I HN 0.117 nan 8.210 nan 0.000 0.408 212 K N 0.509 120.938 120.400 0.049 0.000 2.097 212 K HA -0.220 4.099 4.320 -0.001 0.000 0.206 212 K C 2.196 178.820 176.600 0.040 0.000 1.049 212 K CA 1.517 57.824 56.287 0.034 0.000 0.933 212 K CB -0.158 32.359 32.500 0.027 0.000 0.717 212 K HN 0.210 nan 8.250 nan 0.000 0.442 213 F N 0.100 119.999 119.950 -0.085 0.000 2.113 213 F HA -0.145 4.381 4.527 -0.001 0.000 0.297 213 F C 1.822 177.541 175.800 -0.134 0.000 1.103 213 F CA 1.227 59.161 58.000 -0.109 0.000 1.248 213 F CB -0.315 38.611 39.000 -0.123 0.000 0.999 213 F HN -0.015 nan 8.300 nan 0.000 0.475 214 F N 1.313 121.129 119.950 -0.223 0.000 2.186 214 F HA -0.082 4.445 4.527 0.000 0.000 0.299 214 F C 2.493 178.146 175.800 -0.245 0.000 1.090 214 F CA 1.756 59.567 58.000 -0.314 0.000 1.307 214 F CB -0.539 38.222 39.000 -0.398 0.000 1.019 214 F HN -0.109 nan 8.300 nan 0.000 0.489 215 K N 0.014 120.380 120.400 -0.057 0.000 2.057 215 K HA -0.202 4.118 4.320 -0.001 0.000 0.207 215 K C 1.749 178.234 176.600 -0.193 0.000 1.049 215 K CA 1.686 57.919 56.287 -0.089 0.000 0.931 215 K CB -0.146 32.343 32.500 -0.018 0.000 0.714 215 K HN 0.197 nan 8.250 nan 0.000 0.440 216 N N 0.627 119.185 118.700 -0.237 0.000 2.309 216 N HA -0.129 4.610 4.740 -0.001 0.000 0.182 216 N C 1.755 177.044 175.510 -0.369 0.000 1.018 216 N CA 1.515 54.405 53.050 -0.267 0.000 0.876 216 N CB -0.306 38.032 38.487 -0.248 0.000 0.972 216 N HN 0.272 nan 8.380 nan 0.000 0.434 217 K N 1.244 121.317 120.400 -0.544 0.000 2.442 217 K HA -0.017 4.302 4.320 -0.001 0.000 0.198 217 K C 1.961 178.311 176.600 -0.418 0.000 1.044 217 K CA 1.641 57.584 56.287 -0.573 0.000 0.948 217 K CB -1.281 30.753 32.500 -0.777 0.000 0.762 217 K HN 0.494 nan 8.250 nan 0.000 0.472 218 K N 0.517 120.704 120.400 -0.355 0.000 2.525 218 K HA 0.296 4.615 4.320 -0.001 0.000 0.192 218 K C 1.661 178.155 176.600 -0.177 0.000 1.029 218 K CA 0.783 56.923 56.287 -0.245 0.000 1.029 218 K CB -1.443 30.938 32.500 -0.198 0.000 0.814 218 K HN 0.911 nan 8.250 nan 0.000 0.503 219 R N 0.000 120.389 120.500 -0.184 0.000 2.786 219 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 219 R CA 0.000 56.018 56.100 -0.137 0.000 0.921 219 R CB 0.000 30.215 30.300 -0.142 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535