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 2xlt_1_A DATA FIRST_RESID 7 DATA SEQUENCE ATRIAILGAG PSGMAQLRAF QSAQEKGAEI PELVCFEKQA DWGGQWNYTW DATA SEQUENCE RTGLDENGEP VHSSMYRYLW SNGPKECLEF ADYTFDEHFG KPIASYPPRE DATA SEQUENCE VLWDYIKGRV EKAGVRKYIR FNTAVRHVEF NEDSQTFTVT VQDHTTDTIY DATA SEQUENCE SAAFDYVVCC TGHFSTPYVP EFEGFEKFGG RILHAHDFRD ALEFKDKTVL DATA SEQUENCE LVGSSYSAED IGSQCYKYGA KKLISCYRTA PMGYKWPENW DERPNLVRVD DATA SEQUENCE TENAYFADGS SEKVDAIILC TGYIHHFPFL NDDLRLVTNN RLWPLNLYKG DATA SEQUENCE VVWEDNPKFF YIGMQDQWYS FNMFDAQAWY ARDVIMGRLP LPSKEEMKAD DATA SEQUENCE SMAWREKELT LVTAEEMYTY QGDYIQNLID MTDYPSFDIP ATNKTFLEWK DATA SEQUENCE HHKKENIMTF RDHSYRSLMT GTMAPKHHTP WIDALDDSLE AYLSDK 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.588 177.584 0.007 0.000 1.274 7 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 7 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 8 T N 0.929 115.504 114.554 0.034 0.000 2.940 8 T HA 0.470 4.820 4.350 0.000 0.000 0.309 8 T C 0.206 174.943 174.700 0.063 0.000 1.056 8 T CA 0.404 62.552 62.100 0.080 0.000 1.137 8 T CB 0.238 69.203 68.868 0.162 0.000 0.976 8 T HN 0.739 nan 8.240 nan 0.000 0.547 9 R N 3.923 124.492 120.500 0.116 0.000 2.513 9 R HA 0.542 4.882 4.340 0.000 0.000 0.301 9 R C -1.011 175.479 176.300 0.317 0.000 0.968 9 R CA -0.868 55.307 56.100 0.125 0.000 0.872 9 R CB 0.878 31.180 30.300 0.003 0.000 1.177 9 R HN 0.588 nan 8.270 nan 0.000 0.444 10 I N 2.871 123.569 120.570 0.214 0.000 2.433 10 I HA 0.458 4.628 4.170 0.000 0.000 0.292 10 I C 0.023 176.083 176.117 -0.095 0.000 1.001 10 I CA -0.960 60.395 61.300 0.091 0.000 1.119 10 I CB 1.513 39.373 38.000 -0.233 0.000 1.289 10 I HN 0.656 nan 8.210 nan 0.000 0.438 11 A N 7.487 130.026 122.820 -0.469 0.000 2.292 11 A HA 0.817 5.137 4.320 0.000 0.000 0.319 11 A C -0.417 176.878 177.584 -0.482 0.000 1.206 11 A CA -0.435 51.090 52.037 -0.853 0.000 0.835 11 A CB 0.586 18.725 19.000 -1.435 0.000 1.164 11 A HN 0.653 nan 8.150 nan 0.000 0.505 12 I N 3.039 123.373 120.570 -0.393 0.000 2.362 12 I HA 0.260 4.430 4.170 0.000 0.000 0.289 12 I C -0.718 175.268 176.117 -0.218 0.000 0.994 12 I CA -0.257 60.872 61.300 -0.285 0.000 1.158 12 I CB 1.643 39.499 38.000 -0.239 0.000 1.315 12 I HN 0.494 nan 8.210 nan 0.000 0.451 13 L N 6.850 127.950 121.223 -0.204 0.000 2.272 13 L HA 0.743 5.083 4.340 0.000 0.000 0.284 13 L C 0.430 177.232 176.870 -0.113 0.000 1.045 13 L CA -0.479 54.260 54.840 -0.168 0.000 0.842 13 L CB 0.511 42.410 42.059 -0.267 0.000 1.224 13 L HN 0.890 nan 8.230 nan 0.000 0.430 14 G N 2.512 111.259 108.800 -0.089 0.000 2.770 14 G HA2 0.161 4.121 3.960 0.000 0.000 0.686 14 G HA3 0.161 4.121 3.960 0.000 0.000 0.686 14 G C -0.476 174.405 174.900 -0.032 0.000 1.180 14 G CA -0.341 44.723 45.100 -0.061 0.000 0.767 14 G HN 0.804 nan 8.290 nan 0.000 0.646 15 A N 1.190 124.028 122.820 0.029 0.000 2.855 15 A HA 0.810 5.130 4.320 0.000 0.000 0.301 15 A C 1.193 178.896 177.584 0.198 0.000 1.076 15 A CA 1.079 53.193 52.037 0.129 0.000 1.004 15 A CB -0.137 18.987 19.000 0.207 0.000 1.152 15 A HN 2.172 nan 8.150 nan 0.000 0.531 16 G N 0.015 108.881 108.800 0.110 0.000 2.508 16 G HA2 0.439 4.399 3.960 0.000 0.000 0.278 16 G HA3 0.439 4.399 3.960 0.000 0.000 0.278 16 G C -1.250 173.704 174.900 0.089 0.000 1.389 16 G CA -1.109 44.079 45.100 0.147 0.000 1.050 16 G HN 0.094 nan 8.290 nan 0.000 0.522 17 P HA -0.119 nan 4.420 nan 0.000 0.217 17 P C 2.169 179.501 177.300 0.054 0.000 1.151 17 P CA 1.796 64.923 63.100 0.045 0.000 0.849 17 P CB 0.128 31.942 31.700 0.189 0.000 0.787 18 S N -0.838 114.826 115.700 -0.059 0.000 2.345 18 S HA -0.061 4.409 4.470 0.000 0.000 0.220 18 S C 2.215 176.804 174.600 -0.017 0.000 1.031 18 S CA 1.550 59.703 58.200 -0.079 0.000 0.996 18 S CB -1.403 61.654 63.200 -0.239 0.000 0.882 18 S HN 0.266 nan 8.310 nan 0.000 0.445 19 G N 1.389 110.173 108.800 -0.027 0.000 2.408 19 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 19 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 19 G C 1.393 176.278 174.900 -0.025 0.000 1.150 19 G CA 0.775 45.856 45.100 -0.031 0.000 0.776 19 G HN 0.389 nan 8.290 nan 0.000 0.542 20 M N 1.013 120.598 119.600 -0.024 0.000 2.080 20 M HA -0.041 4.439 4.480 0.000 0.000 0.260 20 M C 3.050 179.274 176.300 -0.127 0.000 1.068 20 M CA 1.621 56.862 55.300 -0.098 0.000 1.109 20 M CB -0.331 32.132 32.600 -0.229 0.000 1.342 20 M HN 0.280 nan 8.290 nan 0.000 0.405 21 A N -0.347 122.430 122.820 -0.071 0.000 1.908 21 A HA -0.262 4.058 4.320 0.000 0.000 0.218 21 A C 2.033 179.594 177.584 -0.039 0.000 1.181 21 A CA 2.106 54.142 52.037 -0.001 0.000 0.627 21 A CB -0.789 18.303 19.000 0.155 0.000 0.818 21 A HN 0.489 nan 8.150 nan 0.000 0.445 22 Q N -0.224 119.546 119.800 -0.049 0.000 2.084 22 Q HA -0.053 4.287 4.340 0.000 0.000 0.202 22 Q C 1.867 177.819 176.000 -0.079 0.000 0.978 22 Q CA 1.633 57.380 55.803 -0.093 0.000 0.844 22 Q CB -0.447 28.257 28.738 -0.056 0.000 0.898 22 Q HN 0.676 nan 8.270 nan 0.000 0.426 23 L N -0.327 120.855 121.223 -0.069 0.000 2.027 23 L HA -0.146 4.194 4.340 0.000 0.000 0.206 23 L C 2.523 179.327 176.870 -0.110 0.000 1.074 23 L CA 1.359 56.159 54.840 -0.066 0.000 0.745 23 L CB -0.426 41.625 42.059 -0.014 0.000 0.898 23 L HN 0.168 nan 8.230 nan 0.000 0.433 24 R N 0.829 121.232 120.500 -0.161 0.000 2.103 24 R HA -0.181 4.159 4.340 0.000 0.000 0.242 24 R C 2.159 178.212 176.300 -0.412 0.000 1.142 24 R CA 1.857 57.830 56.100 -0.212 0.000 0.960 24 R CB -0.753 29.433 30.300 -0.190 0.000 0.858 24 R HN 0.331 nan 8.270 nan 0.000 0.439 25 A N -0.461 121.932 122.820 -0.712 0.000 1.883 25 A HA -0.119 4.201 4.320 0.000 0.000 0.217 25 A C 2.154 179.172 177.584 -0.943 0.000 1.186 25 A CA 1.615 52.793 52.037 -1.430 0.000 0.624 25 A CB -0.852 17.296 19.000 -1.421 0.000 0.822 25 A HN 0.389 nan 8.150 nan 0.000 0.444 26 F N -0.118 119.508 119.950 -0.540 0.000 2.102 26 F HA -0.178 4.349 4.527 0.000 0.000 0.298 26 F C 2.695 178.311 175.800 -0.306 0.000 1.105 26 F CA 1.774 59.529 58.000 -0.408 0.000 1.239 26 F CB -0.386 38.377 39.000 -0.394 0.000 0.991 26 F HN 0.280 nan 8.300 nan 0.000 0.474 27 Q N 0.375 120.128 119.800 -0.078 0.000 2.135 27 Q HA -0.173 4.167 4.340 0.000 0.000 0.204 27 Q C 2.191 178.146 176.000 -0.074 0.000 0.981 27 Q CA 1.961 57.740 55.803 -0.040 0.000 0.856 27 Q CB -0.342 28.391 28.738 -0.008 0.000 0.902 27 Q HN 0.339 nan 8.270 nan 0.000 0.425 28 S N 0.409 116.017 115.700 -0.153 0.000 2.368 28 S HA -0.093 4.377 4.470 0.000 0.000 0.225 28 S C 1.939 176.485 174.600 -0.090 0.000 1.030 28 S CA 1.071 59.209 58.200 -0.102 0.000 0.999 28 S CB -0.272 62.877 63.200 -0.085 0.000 0.844 28 S HN 0.579 nan 8.310 nan 0.000 0.459 29 A N 1.173 123.893 122.820 -0.166 0.000 1.873 29 A HA -0.170 4.150 4.320 0.000 0.000 0.215 29 A C 2.086 179.639 177.584 -0.052 0.000 1.186 29 A CA 1.672 53.639 52.037 -0.115 0.000 0.616 29 A CB -0.760 18.134 19.000 -0.176 0.000 0.823 29 A HN 0.561 nan 8.150 nan 0.000 0.442 30 Q N -0.583 119.195 119.800 -0.037 0.000 2.061 30 Q HA -0.288 4.052 4.340 0.000 0.000 0.204 30 Q C 2.001 177.998 176.000 -0.005 0.000 0.984 30 Q CA 2.156 57.953 55.803 -0.009 0.000 0.846 30 Q CB -0.185 28.558 28.738 0.008 0.000 0.902 30 Q HN 0.642 nan 8.270 nan 0.000 0.421 31 E N 0.684 120.880 120.200 -0.007 0.000 2.160 31 E HA -0.168 4.183 4.350 0.000 0.000 0.195 31 E C 1.262 177.864 176.600 0.003 0.000 0.991 31 E CA 1.461 57.861 56.400 0.000 0.000 0.810 31 E CB 0.058 29.759 29.700 0.001 0.000 0.742 31 E HN 0.283 nan 8.360 nan 0.000 0.466 32 K N -1.440 118.960 120.400 0.000 0.000 2.525 32 K HA 0.111 4.431 4.320 0.000 0.000 0.192 32 K C 0.882 177.483 176.600 0.003 0.000 1.029 32 K CA 0.540 56.830 56.287 0.005 0.000 1.029 32 K CB 0.280 32.786 32.500 0.010 0.000 0.814 32 K HN 0.319 nan 8.250 nan 0.000 0.503 33 G N 0.434 109.234 108.800 -0.000 0.000 2.184 33 G HA2 -0.221 3.739 3.960 0.000 0.000 0.206 33 G HA3 -0.221 3.739 3.960 0.000 0.000 0.206 33 G C 0.121 175.020 174.900 -0.001 0.000 0.995 33 G CA -0.129 44.972 45.100 0.001 0.000 0.651 33 G HN 0.411 nan 8.290 nan 0.000 0.511 34 A N 0.063 122.880 122.820 -0.006 0.000 2.371 34 A HA 0.676 4.996 4.320 0.000 0.000 0.257 34 A C 0.350 177.932 177.584 -0.003 0.000 1.089 34 A CA 0.405 52.438 52.037 -0.007 0.000 0.794 34 A CB 0.513 19.502 19.000 -0.017 0.000 1.029 34 A HN 0.565 nan 8.150 nan 0.000 0.488 35 E N 0.722 120.922 120.200 -0.000 0.000 2.290 35 E HA 0.426 4.776 4.350 0.000 0.000 0.277 35 E C -0.318 176.283 176.600 0.003 0.000 1.035 35 E CA -0.183 56.217 56.400 0.000 0.000 0.873 35 E CB 0.295 29.996 29.700 0.001 0.000 1.029 35 E HN 0.544 nan 8.360 nan 0.000 0.419 36 I N 1.380 121.947 120.570 -0.004 0.000 2.863 36 I HA 0.655 4.825 4.170 0.000 0.000 0.311 36 I C -2.271 173.797 176.117 -0.081 0.000 1.026 36 I CA -2.731 58.565 61.300 -0.007 0.000 1.077 36 I CB 1.172 39.184 38.000 0.020 0.000 1.262 36 I HN 0.348 nan 8.210 nan 0.000 0.461 37 P HA 0.179 nan 4.420 nan 0.000 0.273 37 P C -0.945 176.210 177.300 -0.242 0.000 1.250 37 P CA -0.346 62.646 63.100 -0.180 0.000 0.793 37 P CB 0.357 31.920 31.700 -0.228 0.000 1.011 38 E N 0.054 120.163 120.200 -0.152 0.000 2.373 38 E HA 0.261 4.611 4.350 0.000 0.000 0.267 38 E C -0.538 175.934 176.600 -0.214 0.000 1.032 38 E CA -0.143 56.177 56.400 -0.133 0.000 0.889 38 E CB 0.262 29.932 29.700 -0.051 0.000 0.984 38 E HN 0.288 nan 8.360 nan 0.000 0.425 39 L N 2.228 123.292 121.223 -0.265 0.000 2.385 39 L HA 0.533 4.873 4.340 0.000 0.000 0.273 39 L C -0.830 175.936 176.870 -0.172 0.000 0.990 39 L CA -1.036 53.580 54.840 -0.373 0.000 0.821 39 L CB 1.790 43.378 42.059 -0.785 0.000 1.279 39 L HN 0.209 nan 8.230 nan 0.000 0.412 40 V N 1.455 121.263 119.914 -0.178 0.000 2.531 40 V HA 0.365 4.485 4.120 0.000 0.000 0.301 40 V C -0.666 175.090 176.094 -0.564 0.000 1.034 40 V CA -0.605 61.518 62.300 -0.295 0.000 0.865 40 V CB 2.094 33.821 31.823 -0.160 0.000 0.995 40 V HN 0.931 nan 8.190 nan 0.000 0.424 41 C N 6.335 125.299 119.300 -0.559 0.000 2.351 41 C HA 0.802 5.262 4.460 0.000 0.000 0.326 41 C C -0.720 173.887 174.990 -0.637 0.000 1.272 41 C CA -0.573 58.137 59.018 -0.512 0.000 1.650 41 C CB -0.118 27.447 27.740 -0.291 0.000 2.257 41 C HN 0.688 nan 8.230 nan 0.000 0.505 42 F N 4.049 123.855 119.950 -0.239 0.000 2.427 42 F HA 0.589 5.116 4.527 0.000 0.000 0.346 42 F C 0.188 175.858 175.800 -0.216 0.000 1.120 42 F CA -0.215 57.650 58.000 -0.224 0.000 1.033 42 F CB 1.464 40.325 39.000 -0.232 0.000 1.126 42 F HN 0.604 nan 8.300 nan 0.000 0.462 43 E N 2.613 122.798 120.200 -0.025 0.000 2.263 43 E HA 0.276 4.626 4.350 0.000 0.000 0.268 43 E C 0.017 176.673 176.600 0.092 0.000 0.884 43 E CA -0.782 55.616 56.400 -0.003 0.000 0.766 43 E CB 1.364 31.039 29.700 -0.042 0.000 1.196 43 E HN 0.598 nan 8.360 nan 0.000 0.416 44 K N 2.958 123.406 120.400 0.079 0.000 2.296 44 K HA 0.092 4.412 4.320 0.000 0.000 0.200 44 K C 0.291 176.979 176.600 0.146 0.000 1.048 44 K CA 0.369 56.726 56.287 0.116 0.000 0.966 44 K CB 0.216 32.770 32.500 0.090 0.000 0.754 44 K HN 0.475 nan 8.250 nan 0.000 0.466 45 Q N 0.111 120.002 119.800 0.152 0.000 2.396 45 Q HA 0.265 4.605 4.340 0.000 0.000 0.221 45 Q C 0.824 176.949 176.000 0.209 0.000 1.025 45 Q CA -0.045 55.845 55.803 0.145 0.000 0.946 45 Q CB 1.025 29.841 28.738 0.130 0.000 1.224 45 Q HN 0.316 nan 8.270 nan 0.000 0.539 46 A N 0.393 123.267 122.820 0.090 0.000 2.169 46 A HA -0.011 4.309 4.320 0.000 0.000 0.212 46 A C 0.072 177.451 177.584 -0.341 0.000 1.153 46 A CA 0.819 52.841 52.037 -0.026 0.000 0.756 46 A CB 0.227 19.210 19.000 -0.029 0.000 0.813 46 A HN 0.658 nan 8.150 nan 0.000 0.471 47 D N -2.404 117.891 120.400 -0.175 0.000 2.583 47 D HA 0.465 5.105 4.640 0.000 0.000 0.248 47 D C -0.886 175.591 176.300 0.296 0.000 1.209 47 D CA -0.606 53.220 54.000 -0.289 0.000 0.848 47 D CB 0.808 41.635 40.800 0.045 0.000 1.431 47 D HN 0.164 nan 8.370 nan 0.000 0.436 48 W N 1.086 122.571 121.300 0.309 0.000 2.166 48 W HA 0.641 5.301 4.660 0.000 0.000 0.364 48 W C 0.828 177.637 176.519 0.483 0.000 1.344 48 W CA -0.574 57.027 57.345 0.427 0.000 1.471 48 W CB -0.773 28.916 29.460 0.383 0.000 1.220 48 W HN 0.717 nan 8.180 nan 0.000 0.666 49 G N -1.304 107.863 108.800 0.612 0.000 2.284 49 G HA2 0.261 4.221 3.960 0.000 0.000 0.201 49 G HA3 0.261 4.221 3.960 0.000 0.000 0.201 49 G C 1.042 176.223 174.900 0.468 0.000 0.998 49 G CA 0.688 46.141 45.100 0.588 0.000 0.651 49 G HN 2.052 nan 8.290 nan 0.000 0.489 50 G N 0.345 109.345 108.800 0.333 0.000 2.561 50 G HA2 -0.324 3.636 3.960 0.000 0.000 0.289 50 G HA3 -0.324 3.636 3.960 0.000 0.000 0.289 50 G C 1.112 176.162 174.900 0.250 0.000 1.169 50 G CA 1.339 46.582 45.100 0.238 0.000 0.980 50 G HN 1.016 nan 8.290 nan 0.000 0.550 51 Q N -0.263 119.679 119.800 0.236 0.000 2.152 51 Q HA -0.159 4.181 4.340 0.000 0.000 0.206 51 Q C 2.506 178.392 176.000 -0.190 0.000 0.985 51 Q CA 2.709 58.494 55.803 -0.030 0.000 0.863 51 Q CB -0.237 28.359 28.738 -0.237 0.000 0.904 51 Q HN 0.753 nan 8.270 nan 0.000 0.422 52 W N 1.079 122.430 121.300 0.086 0.000 2.595 52 W HA -0.031 4.629 4.660 0.000 0.000 0.257 52 W C 0.862 177.106 176.519 -0.458 0.000 1.267 52 W CA -0.202 57.140 57.345 -0.005 0.000 1.300 52 W CB -0.246 29.352 29.460 0.230 0.000 1.120 52 W HN 0.039 nan 8.180 nan 0.000 0.618 53 N N 1.162 119.677 118.700 -0.309 0.000 2.402 53 N HA -0.073 4.667 4.740 0.000 0.000 0.259 53 N C -0.924 174.380 175.510 -0.342 0.000 1.167 53 N CA -0.464 52.223 53.050 -0.605 0.000 0.949 53 N CB -0.260 38.138 38.487 -0.149 0.000 1.212 53 N HN 0.049 nan 8.380 nan 0.000 0.493 54 Y N 2.980 122.986 120.300 -0.490 0.000 2.425 54 Y HA 0.302 4.852 4.550 0.000 0.000 0.331 54 Y C 0.340 176.127 175.900 -0.188 0.000 1.157 54 Y CA 0.282 58.219 58.100 -0.272 0.000 1.372 54 Y CB 0.718 39.049 38.460 -0.214 0.000 1.253 54 Y HN 0.391 nan 8.280 nan 0.000 0.536 55 T N 6.966 120.912 114.554 -1.014 0.000 2.893 55 T HA 0.179 4.529 4.350 0.000 0.000 0.293 55 T C 0.469 174.559 174.700 -1.016 0.000 1.027 55 T CA -0.615 61.002 62.100 -0.804 0.000 0.988 55 T CB 0.346 68.870 68.868 -0.573 0.000 1.043 55 T HN 0.857 nan 8.240 nan 0.000 0.461 56 W N 4.491 125.512 121.300 -0.465 0.000 2.595 56 W HA 0.121 4.781 4.660 0.000 0.000 0.257 56 W C 0.294 176.691 176.519 -0.204 0.000 1.267 56 W CA -0.468 56.729 57.345 -0.246 0.000 1.300 56 W CB -0.621 28.804 29.460 -0.058 0.000 1.120 56 W HN 0.473 nan 8.180 nan 0.000 0.618 57 R N 1.202 121.126 120.500 -0.961 0.000 2.679 57 R HA 0.444 4.784 4.340 0.000 0.000 0.269 57 R C -0.399 175.655 176.300 -0.411 0.000 1.076 57 R CA 0.259 55.835 56.100 -0.873 0.000 1.160 57 R CB 0.722 30.391 30.300 -1.052 0.000 1.054 57 R HN -0.271 nan 8.270 nan 0.000 0.507 58 T N -0.616 113.780 114.554 -0.262 0.000 2.982 58 T HA 0.478 4.828 4.350 0.000 0.000 0.321 58 T C 0.337 174.995 174.700 -0.070 0.000 1.229 58 T CA 0.480 62.497 62.100 -0.139 0.000 1.044 58 T CB 1.665 70.498 68.868 -0.057 0.000 1.184 58 T HN 0.853 nan 8.240 nan 0.000 0.477 59 G N 3.137 111.935 108.800 -0.003 0.000 4.163 59 G HA2 -0.179 3.781 3.960 0.000 0.000 0.300 59 G HA3 -0.179 3.781 3.960 0.000 0.000 0.300 59 G C -1.000 173.916 174.900 0.028 0.000 1.488 59 G CA 0.198 45.322 45.100 0.040 0.000 1.052 59 G HN 0.766 nan 8.290 nan 0.000 0.687 60 L N 2.806 124.021 121.223 -0.013 0.000 2.346 60 L HA 0.638 4.978 4.340 0.000 0.000 0.274 60 L C 0.353 177.174 176.870 -0.081 0.000 1.007 60 L CA -0.467 54.359 54.840 -0.024 0.000 0.818 60 L CB 1.563 43.615 42.059 -0.011 0.000 1.284 60 L HN 0.861 nan 8.230 nan 0.000 0.424 61 D N 0.574 120.920 120.400 -0.091 0.000 2.440 61 D HA 0.048 4.688 4.640 0.000 0.000 0.269 61 D C 0.845 177.061 176.300 -0.141 0.000 1.249 61 D CA -0.049 53.861 54.000 -0.150 0.000 1.055 61 D CB 0.333 41.057 40.800 -0.127 0.000 1.104 61 D HN 0.673 nan 8.370 nan 0.000 0.561 62 E N -0.788 119.324 120.200 -0.147 0.000 2.265 62 E HA -0.227 4.123 4.350 0.000 0.000 0.196 62 E C 0.662 177.189 176.600 -0.123 0.000 0.996 62 E CA 1.250 57.591 56.400 -0.098 0.000 0.832 62 E CB -0.692 28.973 29.700 -0.060 0.000 0.756 62 E HN 0.498 nan 8.360 nan 0.000 0.491 63 N N -0.224 118.351 118.700 -0.208 0.000 2.236 63 N HA 0.180 4.920 4.740 0.000 0.000 0.196 63 N C 0.596 175.939 175.510 -0.279 0.000 1.114 63 N CA 0.229 53.051 53.050 -0.379 0.000 0.859 63 N CB 1.314 39.248 38.487 -0.923 0.000 0.982 63 N HN 0.319 nan 8.380 nan 0.000 0.493 64 G N 0.541 109.257 108.800 -0.141 0.000 2.159 64 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 64 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 64 G C -0.270 174.615 174.900 -0.026 0.000 0.977 64 G CA -0.130 44.933 45.100 -0.062 0.000 0.652 64 G HN 0.204 nan 8.290 nan 0.000 0.531 65 E N 0.846 121.022 120.200 -0.040 0.000 2.313 65 E HA 0.397 4.747 4.350 0.000 0.000 0.272 65 E C -2.340 174.282 176.600 0.037 0.000 1.038 65 E CA -2.221 54.198 56.400 0.032 0.000 0.863 65 E CB 0.624 30.360 29.700 0.059 0.000 1.060 65 E HN 0.098 nan 8.360 nan 0.000 0.402 66 P HA -0.080 nan 4.420 nan 0.000 0.261 66 P C -0.227 177.135 177.300 0.104 0.000 1.173 66 P CA 0.195 63.348 63.100 0.088 0.000 0.760 66 P CB 0.323 32.089 31.700 0.111 0.000 0.783 67 V N 3.812 123.784 119.914 0.096 0.000 2.585 67 V HA -0.087 4.033 4.120 0.000 0.000 0.296 67 V C 1.747 177.954 176.094 0.189 0.000 1.035 67 V CA 0.736 63.075 62.300 0.066 0.000 1.084 67 V CB 0.238 32.038 31.823 -0.039 0.000 0.953 67 V HN 0.695 nan 8.190 nan 0.000 0.483 68 H N 3.195 122.304 119.070 0.066 0.000 2.344 68 H HA 0.095 4.651 4.556 0.000 0.000 0.307 68 H C 1.698 177.113 175.328 0.146 0.000 1.057 68 H CA 1.382 57.498 56.048 0.113 0.000 1.373 68 H CB 0.257 30.055 29.762 0.061 0.000 1.421 68 H HN 0.636 nan 8.280 nan 0.000 0.532 69 S N -0.314 115.420 115.700 0.057 0.000 2.549 69 S HA 0.046 4.516 4.470 0.000 0.000 0.283 69 S C 0.764 175.286 174.600 -0.130 0.000 1.320 69 S CA 0.096 58.264 58.200 -0.053 0.000 1.058 69 S CB 0.580 63.714 63.200 -0.110 0.000 0.882 69 S HN 0.487 nan 8.310 nan 0.000 0.498 70 S N 4.632 120.295 115.700 -0.062 0.000 2.556 70 S HA 0.235 4.705 4.470 0.000 0.000 0.216 70 S C 0.529 175.154 174.600 0.043 0.000 0.970 70 S CA -0.172 58.054 58.200 0.043 0.000 0.912 70 S CB -0.098 63.281 63.200 0.298 0.000 0.790 70 S HN 0.687 nan 8.310 nan 0.000 0.504 71 M N 2.147 121.692 119.600 -0.091 0.000 2.241 71 M HA 0.307 4.787 4.480 0.000 0.000 0.335 71 M C -0.436 175.915 176.300 0.086 0.000 1.122 71 M CA -0.086 55.116 55.300 -0.162 0.000 1.164 71 M CB 0.490 32.943 32.600 -0.246 0.000 1.459 71 M HN 0.324 nan 8.290 nan 0.000 0.461 72 Y N -1.297 119.137 120.300 0.223 0.000 2.633 72 Y HA 0.674 5.224 4.550 0.000 0.000 0.339 72 Y C -0.306 175.584 175.900 -0.016 0.000 1.045 72 Y CA -1.777 56.448 58.100 0.209 0.000 1.098 72 Y CB 0.454 39.052 38.460 0.231 0.000 1.296 72 Y HN 0.390 nan 8.280 nan 0.000 0.494 73 R N 0.890 121.306 120.500 -0.140 0.000 2.640 73 R HA -0.020 4.320 4.340 0.000 0.000 0.270 73 R C -0.821 175.206 176.300 -0.456 0.000 1.024 73 R CA 0.374 56.040 56.100 -0.723 0.000 1.085 73 R CB -0.781 28.701 30.300 -1.363 0.000 0.963 73 R HN 1.048 nan 8.270 nan 0.000 0.426 74 Y N -2.748 117.634 120.300 0.136 0.000 4.929 74 Y HA -0.277 4.273 4.550 0.000 0.000 0.252 74 Y C 0.531 176.745 175.900 0.523 0.000 0.950 74 Y CA -0.013 58.282 58.100 0.325 0.000 1.935 74 Y CB -2.379 36.196 38.460 0.191 0.000 1.440 74 Y HN 0.584 nan 8.280 nan 0.000 0.567 75 L N 1.246 122.750 121.223 0.468 0.000 2.499 75 L HA 0.217 4.557 4.340 0.000 0.000 0.273 75 L C -0.066 177.185 176.870 0.636 0.000 1.195 75 L CA 0.217 55.292 54.840 0.390 0.000 0.882 75 L CB 0.224 42.181 42.059 -0.170 0.000 1.133 75 L HN 0.187 nan 8.230 nan 0.000 0.483 76 W N 2.968 124.451 121.300 0.305 0.000 2.719 76 W HA 0.389 5.049 4.660 0.000 0.000 0.352 76 W C 0.201 176.894 176.519 0.289 0.000 1.085 76 W CA -1.263 56.246 57.345 0.273 0.000 1.187 76 W CB 1.099 30.736 29.460 0.296 0.000 1.417 76 W HN 0.503 nan 8.180 nan 0.000 0.557 77 S N 1.553 117.562 115.700 0.516 0.000 2.715 77 S HA -0.172 4.298 4.470 0.000 0.000 0.318 77 S C 1.112 176.030 174.600 0.530 0.000 1.242 77 S CA 1.025 59.490 58.200 0.440 0.000 1.044 77 S CB -0.084 63.271 63.200 0.259 0.000 0.760 77 S HN 0.587 nan 8.310 nan 0.000 0.501 78 N N 3.575 122.529 118.700 0.424 0.000 2.392 78 N HA 0.175 4.915 4.740 0.000 0.000 0.177 78 N C 0.695 176.559 175.510 0.590 0.000 1.066 78 N CA -0.059 53.316 53.050 0.543 0.000 0.895 78 N CB 0.134 38.873 38.487 0.420 0.000 0.988 78 N HN 0.531 nan 8.380 nan 0.000 0.457 79 G N 0.603 109.499 108.800 0.161 0.000 2.816 79 G HA2 0.504 4.464 3.960 0.000 0.000 0.288 79 G HA3 0.504 4.464 3.960 0.000 0.000 0.288 79 G C -3.066 171.552 174.900 -0.471 0.000 1.334 79 G CA -1.589 43.279 45.100 -0.386 0.000 0.978 79 G HN -0.118 nan 8.290 nan 0.000 0.493 80 P HA 0.133 nan 4.420 nan 0.000 0.267 80 P C 0.717 177.632 177.300 -0.642 0.000 1.205 80 P CA -0.225 62.332 63.100 -0.905 0.000 0.765 80 P CB 1.028 32.106 31.700 -1.037 0.000 0.828 81 K N 2.740 122.813 120.400 -0.544 0.000 2.218 81 K HA -0.230 4.090 4.320 0.000 0.000 0.205 81 K C 0.866 177.313 176.600 -0.256 0.000 1.046 81 K CA 1.737 57.775 56.287 -0.415 0.000 0.933 81 K CB -0.358 31.738 32.500 -0.673 0.000 0.728 81 K HN 0.190 nan 8.250 nan 0.000 0.454 82 E N 0.685 120.700 120.200 -0.308 0.000 2.204 82 E HA -0.107 4.243 4.350 0.000 0.000 0.195 82 E C 1.631 178.066 176.600 -0.276 0.000 0.990 82 E CA 1.291 57.573 56.400 -0.197 0.000 0.821 82 E CB -0.272 29.325 29.700 -0.171 0.000 0.750 82 E HN 0.414 nan 8.360 nan 0.000 0.477 83 C N -0.092 118.915 119.300 -0.489 0.000 2.562 83 C HA 0.084 4.544 4.460 0.000 0.000 0.266 83 C C 1.448 176.218 174.990 -0.367 0.000 1.382 83 C CA -0.009 58.647 59.018 -0.604 0.000 1.742 83 C CB -1.020 25.972 27.740 -1.247 0.000 1.812 83 C HN 0.415 nan 8.230 nan 0.000 0.559 84 L N -1.423 119.612 121.223 -0.314 0.000 3.016 84 L HA 0.424 4.764 4.340 0.000 0.000 0.267 84 L C 0.297 177.034 176.870 -0.222 0.000 1.182 84 L CA 0.094 54.748 54.840 -0.310 0.000 0.997 84 L CB -1.084 40.586 42.059 -0.648 0.000 1.354 84 L HN 0.079 nan 8.230 nan 0.000 0.569 85 E N 1.283 121.384 120.200 -0.164 0.000 2.465 85 E HA 0.082 4.432 4.350 0.000 0.000 0.260 85 E C -0.753 175.712 176.600 -0.224 0.000 0.980 85 E CA -0.312 55.937 56.400 -0.251 0.000 0.927 85 E CB 0.365 30.005 29.700 -0.100 0.000 0.934 85 E HN 0.233 nan 8.360 nan 0.000 0.459 86 F N 2.533 122.485 119.950 0.004 0.000 2.529 86 F HA 0.142 4.669 4.527 0.000 0.000 0.365 86 F C 1.303 177.024 175.800 -0.133 0.000 1.102 86 F CA 0.092 58.073 58.000 -0.032 0.000 1.271 86 F CB 0.697 39.690 39.000 -0.012 0.000 1.120 86 F HN 0.606 nan 8.300 nan 0.000 0.579 87 A N 1.629 124.438 122.820 -0.019 0.000 2.168 87 A HA -0.080 4.240 4.320 0.000 0.000 0.215 87 A C 1.449 178.904 177.584 -0.216 0.000 1.152 87 A CA 1.275 53.167 52.037 -0.241 0.000 0.716 87 A CB -0.661 18.066 19.000 -0.456 0.000 0.794 87 A HN 0.751 nan 8.150 nan 0.000 0.465 88 D N -3.555 116.766 120.400 -0.132 0.000 2.440 88 D HA 0.132 4.772 4.640 0.000 0.000 0.216 88 D C -0.418 175.945 176.300 0.106 0.000 1.150 88 D CA -0.248 53.710 54.000 -0.070 0.000 0.832 88 D CB -0.174 40.568 40.800 -0.097 0.000 0.992 88 D HN 0.290 nan 8.370 nan 0.000 0.502 89 Y N 1.337 121.632 120.300 -0.008 0.000 2.299 89 Y HA 0.217 4.767 4.550 0.000 0.000 0.327 89 Y C -0.776 175.196 175.900 0.121 0.000 1.187 89 Y CA -0.844 57.267 58.100 0.019 0.000 1.378 89 Y CB 0.200 38.606 38.460 -0.091 0.000 1.205 89 Y HN -0.044 nan 8.280 nan 0.000 0.441 90 T N -0.117 114.346 114.554 -0.151 0.000 2.849 90 T HA 0.262 4.612 4.350 0.000 0.000 0.284 90 T C 1.029 175.667 174.700 -0.103 0.000 1.004 90 T CA -0.291 61.755 62.100 -0.090 0.000 1.021 90 T CB 0.737 69.588 68.868 -0.028 0.000 1.013 90 T HN 0.339 nan 8.240 nan 0.000 0.527 91 F N 0.754 120.712 119.950 0.013 0.000 2.126 91 F HA -0.054 4.473 4.527 0.000 0.000 0.299 91 F C 2.296 178.162 175.800 0.110 0.000 1.096 91 F CA 1.452 59.463 58.000 0.018 0.000 1.255 91 F CB -0.730 38.221 39.000 -0.083 0.000 0.997 91 F HN 0.560 nan 8.300 nan 0.000 0.479 92 D N 0.064 120.588 120.400 0.208 0.000 2.092 92 D HA -0.230 4.410 4.640 0.000 0.000 0.193 92 D C 2.179 178.508 176.300 0.050 0.000 0.994 92 D CA 1.565 55.639 54.000 0.123 0.000 0.828 92 D CB -0.615 40.228 40.800 0.072 0.000 0.963 92 D HN 0.416 nan 8.370 nan 0.000 0.450 93 E N -0.418 119.754 120.200 -0.047 0.000 2.070 93 E HA -0.280 4.070 4.350 0.000 0.000 0.197 93 E C 2.111 178.602 176.600 -0.181 0.000 1.004 93 E CA 1.368 57.683 56.400 -0.141 0.000 0.805 93 E CB -0.064 29.480 29.700 -0.261 0.000 0.744 93 E HN 0.348 nan 8.360 nan 0.000 0.451 94 H N -1.351 117.504 119.070 -0.358 0.000 2.333 94 H HA -0.065 4.491 4.556 0.000 0.000 0.302 94 H C 1.334 176.488 175.328 -0.290 0.000 1.075 94 H CA 2.103 57.922 56.048 -0.380 0.000 1.348 94 H CB -0.096 29.418 29.762 -0.415 0.000 1.393 94 H HN 0.190 nan 8.280 nan 0.000 0.509 95 F N -0.828 119.153 119.950 0.052 0.000 2.714 95 F HA 0.257 4.784 4.527 0.000 0.000 0.294 95 F C 2.123 177.920 175.800 -0.006 0.000 1.120 95 F CA 0.685 58.697 58.000 0.020 0.000 1.398 95 F CB 0.204 39.288 39.000 0.141 0.000 1.120 95 F HN 0.398 nan 8.300 nan 0.000 0.589 96 G N 1.248 110.127 108.800 0.132 0.000 2.166 96 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 96 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 96 G C 0.208 175.162 174.900 0.089 0.000 0.986 96 G CA 0.853 45.999 45.100 0.077 0.000 0.683 96 G HN 0.562 nan 8.290 nan 0.000 0.527 97 K N -1.858 118.619 120.400 0.128 0.000 2.607 97 K HA 0.649 4.969 4.320 0.000 0.000 0.287 97 K C -3.480 173.165 176.600 0.075 0.000 0.996 97 K CA -2.004 54.332 56.287 0.081 0.000 0.876 97 K CB 0.879 33.413 32.500 0.058 0.000 1.496 97 K HN -0.046 nan 8.250 nan 0.000 0.415 98 P HA 0.233 nan 4.420 nan 0.000 0.271 98 P C -0.725 176.538 177.300 -0.062 0.000 1.216 98 P CA -0.358 62.737 63.100 -0.008 0.000 0.776 98 P CB 0.354 32.047 31.700 -0.012 0.000 0.881 99 I N -1.368 119.128 120.570 -0.124 0.000 3.042 99 I HA 0.852 5.022 4.170 0.000 0.000 0.310 99 I C -0.246 175.776 176.117 -0.158 0.000 1.117 99 I CA -1.732 59.458 61.300 -0.184 0.000 1.003 99 I CB 2.023 39.849 38.000 -0.291 0.000 1.228 99 I HN 0.252 nan 8.210 nan 0.000 0.443 100 A N 2.267 125.016 122.820 -0.118 0.000 2.387 100 A HA 0.334 4.654 4.320 0.000 0.000 0.251 100 A C 0.988 178.533 177.584 -0.065 0.000 1.113 100 A CA 0.130 52.146 52.037 -0.036 0.000 0.794 100 A CB 0.057 19.077 19.000 0.033 0.000 1.069 100 A HN 0.828 nan 8.150 nan 0.000 0.506 101 S N -1.564 114.140 115.700 0.006 0.000 2.528 101 S HA 0.141 4.611 4.470 0.000 0.000 0.219 101 S C -0.665 173.748 174.600 -0.312 0.000 0.985 101 S CA 0.657 58.781 58.200 -0.127 0.000 0.914 101 S CB -0.239 62.992 63.200 0.052 0.000 0.776 101 S HN 0.522 nan 8.310 nan 0.000 0.526 102 Y N 1.549 121.874 120.300 0.040 0.000 2.748 102 Y HA 0.387 4.937 4.550 0.000 0.000 0.359 102 Y C -2.903 172.926 175.900 -0.119 0.000 1.030 102 Y CA -2.766 55.381 58.100 0.079 0.000 1.169 102 Y CB 0.586 39.216 38.460 0.283 0.000 1.127 102 Y HN 0.054 nan 8.280 nan 0.000 0.644 103 P HA 0.200 nan 4.420 nan 0.000 0.277 103 P C -2.584 174.348 177.300 -0.614 0.000 1.240 103 P CA -1.651 60.978 63.100 -0.784 0.000 0.798 103 P CB 0.626 31.929 31.700 -0.661 0.000 0.979 104 P HA 0.062 nan 4.420 nan 0.000 0.269 104 P C 1.217 178.487 177.300 -0.051 0.000 1.215 104 P CA -0.125 62.643 63.100 -0.554 0.000 0.780 104 P CB 0.416 31.731 31.700 -0.641 0.000 0.898 105 R N 2.331 122.959 120.500 0.212 0.000 2.133 105 R HA -0.284 4.056 4.340 0.000 0.000 0.245 105 R C 1.846 178.402 176.300 0.426 0.000 1.137 105 R CA 2.326 58.687 56.100 0.434 0.000 0.947 105 R CB -0.579 29.883 30.300 0.269 0.000 0.865 105 R HN 0.564 nan 8.270 nan 0.000 0.437 106 E N -0.355 120.020 120.200 0.292 0.000 2.118 106 E HA -0.155 4.195 4.350 0.000 0.000 0.195 106 E C 1.917 178.748 176.600 0.385 0.000 0.992 106 E CA 1.421 58.067 56.400 0.410 0.000 0.804 106 E CB 0.133 30.020 29.700 0.312 0.000 0.741 106 E HN 0.269 nan 8.360 nan 0.000 0.458 107 V N 1.155 121.186 119.914 0.196 0.000 2.358 107 V HA -0.258 3.862 4.120 0.000 0.000 0.246 107 V C 2.395 178.691 176.094 0.336 0.000 1.047 107 V CA 1.402 63.819 62.300 0.195 0.000 1.035 107 V CB -0.373 31.336 31.823 -0.190 0.000 0.658 107 V HN 0.348 nan 8.190 nan 0.000 0.452 108 L N -1.645 119.717 121.223 0.231 0.000 2.156 108 L HA -0.159 4.181 4.340 0.000 0.000 0.208 108 L C 2.319 179.309 176.870 0.199 0.000 1.095 108 L CA 1.605 56.563 54.840 0.197 0.000 0.770 108 L CB -0.497 41.491 42.059 -0.119 0.000 0.914 108 L HN 0.540 nan 8.230 nan 0.000 0.439 109 W N 1.732 123.102 121.300 0.116 0.000 2.355 109 W HA -0.253 4.407 4.660 0.000 0.000 0.309 109 W C 2.155 178.722 176.519 0.080 0.000 1.206 109 W CA 1.821 59.245 57.345 0.131 0.000 1.284 109 W CB -0.395 29.239 29.460 0.289 0.000 1.145 109 W HN 0.227 nan 8.180 nan 0.000 0.502 110 D N -1.680 118.793 120.400 0.121 0.000 2.123 110 D HA -0.323 4.317 4.640 0.000 0.000 0.196 110 D C 2.146 178.340 176.300 -0.176 0.000 0.992 110 D CA 1.913 55.902 54.000 -0.018 0.000 0.833 110 D CB -0.623 40.336 40.800 0.264 0.000 0.954 110 D HN 0.190 nan 8.370 nan 0.000 0.455 111 Y N 1.566 121.686 120.300 -0.299 0.000 2.097 111 Y HA -0.188 4.362 4.550 0.000 0.000 0.282 111 Y C 2.076 177.749 175.900 -0.377 0.000 1.152 111 Y CA 2.110 59.827 58.100 -0.639 0.000 1.136 111 Y CB -0.724 37.668 38.460 -0.114 0.000 0.975 111 Y HN 0.219 nan 8.280 nan 0.000 0.498 112 I N -1.491 118.862 120.570 -0.363 0.000 2.394 112 I HA -0.216 3.954 4.170 0.000 0.000 0.251 112 I C 2.032 177.798 176.117 -0.585 0.000 1.136 112 I CA 1.689 62.723 61.300 -0.443 0.000 1.425 112 I CB -0.578 37.153 38.000 -0.449 0.000 1.079 112 I HN 0.102 nan 8.210 nan 0.000 0.425 113 K N 1.685 121.741 120.400 -0.574 0.000 2.097 113 K HA -0.026 4.294 4.320 0.000 0.000 0.205 113 K C 2.285 178.570 176.600 -0.525 0.000 1.050 113 K CA 1.414 57.290 56.287 -0.684 0.000 0.938 113 K CB -0.512 31.648 32.500 -0.567 0.000 0.718 113 K HN 0.579 nan 8.250 nan 0.000 0.442 114 G N 1.716 110.278 108.800 -0.396 0.000 2.476 114 G HA2 -0.328 3.632 3.960 0.000 0.000 0.218 114 G HA3 -0.328 3.632 3.960 0.000 0.000 0.218 114 G C 1.494 176.055 174.900 -0.565 0.000 1.164 114 G CA 1.009 46.004 45.100 -0.175 0.000 0.768 114 G HN 0.263 nan 8.290 nan 0.000 0.560 115 R N 0.190 120.049 120.500 -1.069 0.000 2.073 115 R HA -0.083 4.257 4.340 0.000 0.000 0.234 115 R C 2.733 178.563 176.300 -0.784 0.000 1.134 115 R CA 2.079 57.320 56.100 -1.432 0.000 0.952 115 R CB -0.337 29.107 30.300 -1.427 0.000 0.850 115 R HN 0.398 nan 8.270 nan 0.000 0.433 116 V N -2.103 117.398 119.914 -0.688 0.000 2.951 116 V HA 0.002 4.122 4.120 0.000 0.000 0.255 116 V C 1.605 177.582 176.094 -0.196 0.000 1.088 116 V CA 1.226 63.230 62.300 -0.494 0.000 1.109 116 V CB -0.349 31.017 31.823 -0.761 0.000 0.724 116 V HN 0.255 nan 8.190 nan 0.000 0.471 117 E N 1.214 121.304 120.200 -0.183 0.000 2.058 117 E HA -0.243 4.107 4.350 0.000 0.000 0.194 117 E C 2.231 178.814 176.600 -0.029 0.000 0.997 117 E CA 1.805 58.225 56.400 0.033 0.000 0.801 117 E CB -0.257 29.462 29.700 0.031 0.000 0.746 117 E HN 0.658 nan 8.360 nan 0.000 0.450 118 K N 0.576 120.900 120.400 -0.127 0.000 2.097 118 K HA -0.132 4.188 4.320 0.000 0.000 0.206 118 K C 2.032 178.581 176.600 -0.084 0.000 1.049 118 K CA 1.212 57.440 56.287 -0.098 0.000 0.933 118 K CB -0.089 32.324 32.500 -0.144 0.000 0.717 118 K HN 0.107 nan 8.250 nan 0.000 0.442 119 A N 0.273 123.019 122.820 -0.124 0.000 2.066 119 A HA 0.076 4.396 4.320 0.000 0.000 0.218 119 A C 1.482 179.064 177.584 -0.004 0.000 1.157 119 A CA 1.233 53.226 52.037 -0.073 0.000 0.670 119 A CB -0.616 18.319 19.000 -0.109 0.000 0.804 119 A HN 0.592 nan 8.150 nan 0.000 0.453 120 G N -1.236 107.576 108.800 0.020 0.000 2.160 120 G HA2 -0.242 3.718 3.960 0.000 0.000 0.251 120 G HA3 -0.242 3.718 3.960 0.000 0.000 0.251 120 G C 0.862 175.788 174.900 0.044 0.000 1.008 120 G CA 0.972 46.089 45.100 0.029 0.000 0.724 120 G HN 1.608 nan 8.290 nan 0.000 0.514 121 V N -2.277 117.730 119.914 0.156 0.000 3.649 121 V HA 0.351 4.471 4.120 0.000 0.000 0.275 121 V C 2.224 178.465 176.094 0.246 0.000 1.281 121 V CA 1.523 63.979 62.300 0.259 0.000 1.143 121 V CB -0.171 31.848 31.823 0.327 0.000 0.892 121 V HN 0.411 nan 8.190 nan 0.000 0.441 122 R N 2.325 122.936 120.500 0.186 0.000 2.117 122 R HA -0.207 4.133 4.340 0.000 0.000 0.243 122 R C 2.360 178.569 176.300 -0.153 0.000 1.143 122 R CA 2.196 58.230 56.100 -0.110 0.000 0.968 122 R CB -0.229 29.877 30.300 -0.324 0.000 0.863 122 R HN 0.820 nan 8.270 nan 0.000 0.444 123 K N -0.989 119.275 120.400 -0.226 0.000 2.281 123 K HA -0.189 4.131 4.320 0.000 0.000 0.203 123 K C 0.951 177.338 176.600 -0.355 0.000 1.046 123 K CA 1.554 57.647 56.287 -0.322 0.000 0.938 123 K CB -0.269 31.973 32.500 -0.430 0.000 0.737 123 K HN 0.284 nan 8.250 nan 0.000 0.458 124 Y N 1.366 121.590 120.300 -0.126 0.000 2.523 124 Y HA 0.267 4.817 4.550 0.000 0.000 0.279 124 Y C 0.792 176.528 175.900 -0.273 0.000 1.139 124 Y CA -0.341 57.653 58.100 -0.177 0.000 1.296 124 Y CB 0.099 38.461 38.460 -0.163 0.000 1.045 124 Y HN -0.062 nan 8.280 nan 0.000 0.538 125 I N 1.121 121.567 120.570 -0.206 0.000 2.353 125 I HA 0.281 4.451 4.170 0.000 0.000 0.293 125 I C -0.074 175.740 176.117 -0.505 0.000 0.992 125 I CA -0.562 60.451 61.300 -0.477 0.000 1.268 125 I CB 1.215 38.723 38.000 -0.819 0.000 1.387 125 I HN -0.153 nan 8.210 nan 0.000 0.478 126 R N 5.798 126.029 120.500 -0.449 0.000 2.239 126 R HA 0.444 4.784 4.340 0.000 0.000 0.332 126 R C -0.985 175.197 176.300 -0.198 0.000 0.988 126 R CA -0.505 55.473 56.100 -0.203 0.000 0.859 126 R CB 0.792 31.074 30.300 -0.030 0.000 1.148 126 R HN 0.356 nan 8.270 nan 0.000 0.482 127 F N 1.123 121.076 119.950 0.006 0.000 2.368 127 F HA 0.122 4.649 4.527 0.000 0.000 0.308 127 F C 1.724 177.560 175.800 0.061 0.000 1.198 127 F CA -0.313 57.697 58.000 0.017 0.000 1.130 127 F CB 0.415 39.397 39.000 -0.030 0.000 1.300 127 F HN 0.607 nan 8.300 nan 0.000 0.537 128 N N -0.075 118.810 118.700 0.308 0.000 2.708 128 N HA -0.202 4.538 4.740 0.000 0.000 0.249 128 N C -1.151 174.487 175.510 0.214 0.000 1.097 128 N CA 0.514 53.703 53.050 0.231 0.000 0.710 128 N CB -0.555 38.051 38.487 0.198 0.000 1.032 128 N HN 0.555 nan 8.380 nan 0.000 0.551 129 T N 0.376 115.030 114.554 0.166 0.000 2.890 129 T HA 0.565 4.915 4.350 0.000 0.000 0.295 129 T C -0.337 174.375 174.700 0.020 0.000 0.993 129 T CA -0.198 61.950 62.100 0.081 0.000 0.979 129 T CB 1.615 70.577 68.868 0.156 0.000 0.967 129 T HN 0.346 nan 8.240 nan 0.000 0.441 130 A N 3.285 126.070 122.820 -0.057 0.000 2.274 130 A HA 0.687 5.007 4.320 0.000 0.000 0.309 130 A C 0.225 177.678 177.584 -0.219 0.000 1.226 130 A CA -0.561 51.435 52.037 -0.067 0.000 0.853 130 A CB 0.423 19.457 19.000 0.056 0.000 1.146 130 A HN 0.700 nan 8.150 nan 0.000 0.518 131 V N 4.714 124.453 119.914 -0.291 0.000 2.508 131 V HA 0.113 4.233 4.120 0.000 0.000 0.281 131 V C 1.202 177.158 176.094 -0.230 0.000 1.041 131 V CA 0.036 62.075 62.300 -0.435 0.000 1.016 131 V CB 0.584 31.992 31.823 -0.692 0.000 0.984 131 V HN 1.010 nan 8.190 nan 0.000 0.478 132 R N 1.788 122.200 120.500 -0.147 0.000 2.167 132 R HA 0.220 4.560 4.340 0.000 0.000 0.201 132 R C 0.119 176.517 176.300 0.162 0.000 1.024 132 R CA 0.416 56.521 56.100 0.009 0.000 1.053 132 R CB 0.285 30.565 30.300 -0.034 0.000 0.987 132 R HN 0.752 nan 8.270 nan 0.000 0.493 133 H N -0.927 118.154 119.070 0.019 0.000 3.085 133 H HA 0.384 4.940 4.556 0.000 0.000 0.356 133 H C -1.692 173.686 175.328 0.083 0.000 1.178 133 H CA -0.762 55.339 56.048 0.089 0.000 1.214 133 H CB 1.591 31.379 29.762 0.043 0.000 1.881 133 H HN -0.276 nan 8.280 nan 0.000 0.538 134 V N 4.435 124.473 119.914 0.206 0.000 2.483 134 V HA 0.422 4.542 4.120 0.000 0.000 0.297 134 V C -0.389 175.696 176.094 -0.016 0.000 1.027 134 V CA -0.681 61.687 62.300 0.114 0.000 0.855 134 V CB 1.746 33.722 31.823 0.254 0.000 0.995 134 V HN 0.713 nan 8.190 nan 0.000 0.424 135 E N 3.286 123.487 120.200 0.001 0.000 2.248 135 E HA 0.505 4.856 4.350 0.000 0.000 0.267 135 E C -1.577 175.124 176.600 0.169 0.000 0.877 135 E CA -0.687 55.704 56.400 -0.016 0.000 0.759 135 E CB 2.958 32.547 29.700 -0.185 0.000 1.182 135 E HN 0.536 nan 8.360 nan 0.000 0.418 136 F N 3.126 123.053 119.950 -0.038 0.000 2.410 136 F HA 0.331 4.858 4.527 0.000 0.000 0.349 136 F C -0.444 175.246 175.800 -0.183 0.000 1.117 136 F CA -0.828 57.029 58.000 -0.239 0.000 1.104 136 F CB 0.735 39.545 39.000 -0.317 0.000 1.122 136 F HN 0.295 nan 8.300 nan 0.000 0.483 137 N N 6.443 124.656 118.700 -0.812 0.000 2.426 137 N HA 0.067 4.807 4.740 0.000 0.000 0.257 137 N C 0.757 175.717 175.510 -0.917 0.000 1.002 137 N CA -0.322 52.355 53.050 -0.621 0.000 0.942 137 N CB 1.472 39.721 38.487 -0.397 0.000 1.112 137 N HN 0.659 nan 8.380 nan 0.000 0.499 138 E N 1.551 121.423 120.200 -0.547 0.000 2.077 138 E HA -0.184 4.166 4.350 0.000 0.000 0.193 138 E C 1.123 177.564 176.600 -0.264 0.000 0.989 138 E CA 1.272 57.461 56.400 -0.351 0.000 0.800 138 E CB 0.097 29.731 29.700 -0.110 0.000 0.746 138 E HN 0.669 nan 8.360 nan 0.000 0.452 139 D N 0.150 120.418 120.400 -0.219 0.000 2.117 139 D HA -0.116 4.524 4.640 0.000 0.000 0.197 139 D C 1.805 178.004 176.300 -0.168 0.000 0.987 139 D CA 1.718 55.626 54.000 -0.153 0.000 0.829 139 D CB -0.411 40.318 40.800 -0.118 0.000 0.961 139 D HN 0.161 nan 8.370 nan 0.000 0.460 140 S N -1.396 114.164 115.700 -0.232 0.000 2.517 140 S HA -0.019 4.452 4.470 0.000 0.000 0.214 140 S C 0.736 175.193 174.600 -0.238 0.000 0.991 140 S CA -0.172 57.907 58.200 -0.202 0.000 0.906 140 S CB 0.026 63.116 63.200 -0.184 0.000 0.789 140 S HN 0.101 nan 8.310 nan 0.000 0.513 141 Q N 1.498 121.068 119.800 -0.383 0.000 2.475 141 Q HA -0.138 4.202 4.340 0.000 0.000 0.280 141 Q C -0.026 175.781 176.000 -0.322 0.000 1.234 141 Q CA 1.468 57.050 55.803 -0.368 0.000 0.873 141 Q CB -2.824 25.880 28.738 -0.056 0.000 1.256 141 Q HN 0.968 nan 8.270 nan 0.000 0.475 142 T N -3.698 110.551 114.554 -0.508 0.000 2.916 142 T HA 0.803 5.153 4.350 0.000 0.000 0.292 142 T C -0.183 174.329 174.700 -0.314 0.000 1.064 142 T CA -0.835 61.121 62.100 -0.240 0.000 1.011 142 T CB 1.469 70.275 68.868 -0.102 0.000 1.152 142 T HN 0.069 nan 8.240 nan 0.000 0.510 143 F N 0.646 120.697 119.950 0.169 0.000 2.399 143 F HA 0.540 5.067 4.527 0.000 0.000 0.334 143 F C 0.956 176.847 175.800 0.152 0.000 1.097 143 F CA -0.695 57.435 58.000 0.217 0.000 1.076 143 F CB 1.820 41.008 39.000 0.313 0.000 1.162 143 F HN 0.522 nan 8.300 nan 0.000 0.495 144 T N 3.031 117.739 114.554 0.257 0.000 2.756 144 T HA 0.482 4.832 4.350 0.000 0.000 0.290 144 T C -0.502 174.303 174.700 0.176 0.000 0.985 144 T CA -0.540 61.664 62.100 0.173 0.000 0.955 144 T CB 0.948 69.845 68.868 0.048 0.000 0.930 144 T HN 0.239 nan 8.240 nan 0.000 0.451 145 V N 4.396 124.442 119.914 0.220 0.000 2.370 145 V HA 0.432 4.552 4.120 0.000 0.000 0.283 145 V C 0.372 176.425 176.094 -0.069 0.000 1.023 145 V CA -0.652 61.686 62.300 0.063 0.000 0.857 145 V CB 1.596 33.434 31.823 0.025 0.000 0.985 145 V HN 0.917 nan 8.190 nan 0.000 0.443 146 T N 5.034 119.508 114.554 -0.134 0.000 2.794 146 T HA 0.688 5.038 4.350 0.000 0.000 0.280 146 T C -0.305 174.186 174.700 -0.349 0.000 0.987 146 T CA -0.411 61.575 62.100 -0.188 0.000 0.993 146 T CB 1.574 70.415 68.868 -0.045 0.000 0.939 146 T HN 0.754 nan 8.240 nan 0.000 0.449 147 V N 1.530 121.120 119.914 -0.539 0.000 3.078 147 V HA 0.706 4.826 4.120 0.000 0.000 0.311 147 V C -1.190 174.595 176.094 -0.515 0.000 1.138 147 V CA -1.198 60.734 62.300 -0.613 0.000 1.007 147 V CB 2.187 33.455 31.823 -0.925 0.000 1.045 147 V HN 0.829 nan 8.190 nan 0.000 0.432 148 Q N 1.719 121.280 119.800 -0.399 0.000 2.348 148 Q HA 0.356 4.696 4.340 0.000 0.000 0.265 148 Q C -1.249 174.511 176.000 -0.399 0.000 0.998 148 Q CA -0.493 55.082 55.803 -0.381 0.000 0.831 148 Q CB 1.485 29.975 28.738 -0.412 0.000 1.251 148 Q HN 0.946 nan 8.270 nan 0.000 0.456 149 D N 2.559 122.843 120.400 -0.194 0.000 2.365 149 D HA 0.034 4.674 4.640 0.000 0.000 0.237 149 D C 0.366 176.630 176.300 -0.061 0.000 1.190 149 D CA 0.033 54.020 54.000 -0.022 0.000 0.867 149 D CB 0.623 41.547 40.800 0.208 0.000 1.050 149 D HN 0.658 nan 8.370 nan 0.000 0.491 150 H N 2.287 121.400 119.070 0.072 0.000 2.547 150 H HA -0.014 4.542 4.556 0.000 0.000 0.272 150 H C 1.322 176.687 175.328 0.062 0.000 0.989 150 H CA 0.706 56.789 56.048 0.058 0.000 1.214 150 H CB 0.318 30.109 29.762 0.047 0.000 1.389 150 H HN 0.399 nan 8.280 nan 0.000 0.577 151 T N -0.048 114.607 114.554 0.168 0.000 2.777 151 T HA -0.104 4.246 4.350 0.000 0.000 0.266 151 T C 2.068 176.825 174.700 0.095 0.000 1.040 151 T CA 1.923 64.095 62.100 0.119 0.000 1.141 151 T CB -0.164 68.767 68.868 0.104 0.000 0.868 151 T HN 0.553 nan 8.240 nan 0.000 0.444 152 T N -1.101 113.508 114.554 0.091 0.000 3.069 152 T HA 0.183 4.533 4.350 0.000 0.000 0.252 152 T C 0.499 175.242 174.700 0.072 0.000 1.053 152 T CA 0.357 62.500 62.100 0.072 0.000 0.964 152 T CB -0.248 68.659 68.868 0.065 0.000 1.005 152 T HN 0.212 nan 8.240 nan 0.000 0.532 153 D N 1.002 121.453 120.400 0.084 0.000 2.697 153 D HA -0.141 4.499 4.640 0.000 0.000 0.235 153 D C -0.801 175.529 176.300 0.050 0.000 1.167 153 D CA 0.896 54.942 54.000 0.076 0.000 0.656 153 D CB -1.475 39.379 40.800 0.091 0.000 1.025 153 D HN 0.504 nan 8.370 nan 0.000 0.419 154 T N 0.781 115.363 114.554 0.048 0.000 2.876 154 T HA 0.636 4.986 4.350 0.000 0.000 0.289 154 T C 0.307 175.044 174.700 0.062 0.000 1.014 154 T CA -0.617 61.528 62.100 0.075 0.000 0.986 154 T CB 1.285 70.224 68.868 0.119 0.000 1.021 154 T HN 0.120 nan 8.240 nan 0.000 0.458 155 I N 4.149 124.747 120.570 0.046 0.000 2.362 155 I HA 0.522 4.692 4.170 0.000 0.000 0.289 155 I C -0.831 175.325 176.117 0.064 0.000 0.994 155 I CA -0.877 60.407 61.300 -0.026 0.000 1.158 155 I CB 0.867 38.840 38.000 -0.044 0.000 1.315 155 I HN 0.695 nan 8.210 nan 0.000 0.451 156 Y N 3.889 124.171 120.300 -0.031 0.000 2.644 156 Y HA 0.830 5.380 4.550 0.000 0.000 0.338 156 Y C -0.626 175.266 175.900 -0.014 0.000 1.119 156 Y CA -1.203 56.890 58.100 -0.011 0.000 1.060 156 Y CB 1.242 39.705 38.460 0.005 0.000 1.294 156 Y HN 0.480 nan 8.280 nan 0.000 0.472 157 S N 0.958 116.772 115.700 0.189 0.000 2.599 157 S HA 1.004 5.474 4.470 0.000 0.000 0.287 157 S C -1.043 173.693 174.600 0.226 0.000 1.105 157 S CA -0.313 57.951 58.200 0.106 0.000 0.899 157 S CB 1.804 65.033 63.200 0.048 0.000 1.100 157 S HN 1.691 nan 8.310 nan 0.000 0.482 158 A N 0.404 123.348 122.820 0.206 0.000 2.572 158 A HA 0.914 5.234 4.320 0.000 0.000 0.295 158 A C -0.563 177.041 177.584 0.034 0.000 1.072 158 A CA -0.581 51.526 52.037 0.118 0.000 0.691 158 A CB 1.122 20.230 19.000 0.180 0.000 1.291 158 A HN 1.803 nan 8.150 nan 0.000 0.404 159 A N 0.612 123.315 122.820 -0.196 0.000 2.301 159 A HA 0.843 5.163 4.320 0.000 0.000 0.312 159 A C -1.014 176.308 177.584 -0.437 0.000 1.182 159 A CA -0.147 51.809 52.037 -0.135 0.000 0.826 159 A CB -0.009 18.929 19.000 -0.103 0.000 1.134 159 A HN 0.805 nan 8.150 nan 0.000 0.501 160 F N 0.070 120.118 119.950 0.163 0.000 2.588 160 F HA 0.360 4.887 4.527 0.000 0.000 0.314 160 F C 0.716 176.661 175.800 0.243 0.000 1.069 160 F CA -0.634 57.474 58.000 0.180 0.000 0.931 160 F CB 2.234 41.340 39.000 0.177 0.000 1.260 160 F HN 0.644 nan 8.300 nan 0.000 0.465 161 D N 0.311 120.921 120.400 0.350 0.000 2.216 161 D HA -0.015 4.625 4.640 0.000 0.000 0.208 161 D C -0.503 175.819 176.300 0.038 0.000 0.960 161 D CA 1.530 55.603 54.000 0.122 0.000 0.861 161 D CB 0.350 41.166 40.800 0.026 0.000 0.985 161 D HN 0.300 nan 8.370 nan 0.000 0.493 162 Y N -0.609 119.940 120.300 0.416 0.000 2.553 162 Y HA 0.450 5.000 4.550 0.000 0.000 0.347 162 Y C -0.347 175.515 175.900 -0.064 0.000 1.019 162 Y CA -1.060 57.216 58.100 0.294 0.000 1.032 162 Y CB 2.277 40.901 38.460 0.273 0.000 1.284 162 Y HN -0.422 nan 8.280 nan 0.000 0.466 163 V N 2.607 122.363 119.914 -0.262 0.000 2.638 163 V HA 0.541 4.661 4.120 0.000 0.000 0.306 163 V C -1.115 174.596 176.094 -0.639 0.000 1.052 163 V CA -0.918 61.016 62.300 -0.610 0.000 0.885 163 V CB 1.957 33.178 31.823 -1.002 0.000 0.999 163 V HN 0.523 nan 8.190 nan 0.000 0.424 164 V N 3.399 123.010 119.914 -0.504 0.000 2.350 164 V HA 0.297 4.417 4.120 0.000 0.000 0.285 164 V C 0.043 175.866 176.094 -0.452 0.000 1.014 164 V CA -0.527 61.528 62.300 -0.409 0.000 0.831 164 V CB 1.446 33.131 31.823 -0.229 0.000 1.000 164 V HN 1.017 nan 8.190 nan 0.000 0.433 165 C N 6.184 125.139 119.300 -0.575 0.000 2.373 165 C HA 0.490 4.950 4.460 0.000 0.000 0.354 165 C C 0.924 175.881 174.990 -0.054 0.000 1.249 165 C CA -0.146 58.669 59.018 -0.338 0.000 1.784 165 C CB -1.197 26.259 27.740 -0.473 0.000 2.408 165 C HN 0.998 nan 8.230 nan 0.000 0.542 166 C N 4.765 124.065 119.300 0.000 0.000 2.751 166 C HA 0.209 4.669 4.460 0.000 0.000 0.248 166 C C 1.741 176.777 174.990 0.077 0.000 1.710 166 C CA -0.111 58.927 59.018 0.034 0.000 1.676 166 C CB -1.700 26.020 27.740 -0.034 0.000 3.106 166 C HN 0.985 nan 8.230 nan 0.000 0.502 167 T N -1.977 112.703 114.554 0.209 0.000 3.107 167 T HA 0.454 4.804 4.350 0.000 0.000 0.249 167 T C 1.065 175.910 174.700 0.242 0.000 1.096 167 T CA 0.767 63.000 62.100 0.221 0.000 1.012 167 T CB 0.190 69.288 68.868 0.384 0.000 0.977 167 T HN 1.100 nan 8.240 nan 0.000 0.527 168 G N 2.258 111.179 108.800 0.202 0.000 2.828 168 G HA2 -0.095 3.865 3.960 0.000 0.000 0.463 168 G HA3 -0.095 3.865 3.960 0.000 0.000 0.463 168 G C -0.123 174.767 174.900 -0.016 0.000 1.394 168 G CA 0.123 45.271 45.100 0.080 0.000 0.862 168 G HN 1.206 nan 8.290 nan 0.000 0.540 169 H N -3.626 115.210 119.070 -0.389 0.000 3.233 169 H HA 0.543 5.099 4.556 0.000 0.000 0.252 169 H C 0.171 175.113 175.328 -0.644 0.000 1.175 169 H CA -0.245 55.401 56.048 -0.670 0.000 1.018 169 H CB 0.029 29.082 29.762 -1.182 0.000 2.006 169 H HN 0.444 nan 8.280 nan 0.000 0.714 170 F N 0.689 120.299 119.950 -0.568 0.000 2.881 170 F HA 0.487 5.014 4.527 0.000 0.000 0.343 170 F C 0.827 175.878 175.800 -1.248 0.000 1.233 170 F CA -0.393 57.013 58.000 -0.989 0.000 1.262 170 F CB 1.200 39.721 39.000 -0.798 0.000 0.980 170 F HN 0.207 nan 8.300 nan 0.000 0.506 171 S N -1.564 113.814 115.700 -0.538 0.000 2.663 171 S HA 0.083 4.553 4.470 0.000 0.000 0.247 171 S C 0.748 175.154 174.600 -0.323 0.000 1.074 171 S CA 0.174 58.098 58.200 -0.459 0.000 0.955 171 S CB 0.609 63.432 63.200 -0.628 0.000 0.901 171 S HN 0.097 nan 8.310 nan 0.000 0.505 172 T N 5.008 119.515 114.554 -0.078 0.000 2.762 172 T HA 0.413 4.763 4.350 0.000 0.000 0.303 172 T C -2.855 171.835 174.700 -0.017 0.000 0.977 172 T CA -1.364 60.678 62.100 -0.098 0.000 0.961 172 T CB 1.276 70.102 68.868 -0.069 0.000 0.944 172 T HN 0.019 nan 8.240 nan 0.000 0.481 173 P HA 0.145 nan 4.420 nan 0.000 0.275 173 P C -1.049 176.067 177.300 -0.306 0.000 1.228 173 P CA -0.580 62.173 63.100 -0.579 0.000 0.786 173 P CB 0.342 31.397 31.700 -1.075 0.000 0.927 174 Y N 3.660 123.757 120.300 -0.338 0.000 2.383 174 Y HA 0.403 4.953 4.550 0.000 0.000 0.344 174 Y C -0.787 175.089 175.900 -0.041 0.000 0.986 174 Y CA -0.539 57.489 58.100 -0.120 0.000 1.175 174 Y CB 0.451 38.908 38.460 -0.005 0.000 1.152 174 Y HN 0.036 nan 8.280 nan 0.000 0.511 175 V N 9.342 128.928 119.914 -0.548 0.000 2.380 175 V HA 0.305 4.425 4.120 0.000 0.000 0.272 175 V C -2.161 173.695 176.094 -0.395 0.000 1.011 175 V CA -1.477 60.639 62.300 -0.307 0.000 0.826 175 V CB 0.656 32.412 31.823 -0.111 0.000 1.040 175 V HN 0.731 nan 8.190 nan 0.000 0.441 176 P HA 0.304 nan 4.420 nan 0.000 0.275 176 P C -0.462 176.745 177.300 -0.155 0.000 1.228 176 P CA -0.211 62.660 63.100 -0.381 0.000 0.786 176 P CB 1.618 33.097 31.700 -0.367 0.000 0.927 177 E N 1.419 121.468 120.200 -0.253 0.000 2.266 177 E HA 0.385 4.735 4.350 0.000 0.000 0.277 177 E C -1.250 174.939 176.600 -0.684 0.000 1.018 177 E CA -0.504 55.738 56.400 -0.263 0.000 0.840 177 E CB 0.437 30.037 29.700 -0.166 0.000 1.082 177 E HN 0.269 nan 8.360 nan 0.000 0.395 178 F N 1.634 120.950 119.950 -1.058 0.000 2.546 178 F HA 0.204 4.731 4.527 0.000 0.000 0.320 178 F C 0.411 175.756 175.800 -0.759 0.000 1.076 178 F CA -0.937 56.503 58.000 -0.934 0.000 0.928 178 F CB 1.606 39.939 39.000 -1.113 0.000 1.189 178 F HN 0.452 nan 8.300 nan 0.000 0.465 179 E N 1.190 121.250 120.200 -0.233 0.000 2.558 179 E HA 0.252 4.602 4.350 0.000 0.000 0.255 179 E C 0.977 177.531 176.600 -0.076 0.000 0.968 179 E CA 1.251 57.570 56.400 -0.135 0.000 0.939 179 E CB 0.243 29.885 29.700 -0.096 0.000 0.921 179 E HN 0.914 nan 8.360 nan 0.000 0.477 180 G N 4.470 113.276 108.800 0.009 0.000 2.194 180 G HA2 -0.284 3.676 3.960 0.000 0.000 0.236 180 G HA3 -0.284 3.676 3.960 0.000 0.000 0.236 180 G C 0.528 175.599 174.900 0.284 0.000 0.987 180 G CA 0.135 45.304 45.100 0.116 0.000 0.635 180 G HN 0.571 nan 8.290 nan 0.000 0.520 181 F N 2.312 122.301 119.950 0.065 0.000 2.192 181 F HA -0.065 4.462 4.527 0.000 0.000 0.301 181 F C 2.675 178.546 175.800 0.118 0.000 1.079 181 F CA 1.709 59.758 58.000 0.083 0.000 1.303 181 F CB -0.258 38.783 39.000 0.067 0.000 1.024 181 F HN 0.560 nan 8.300 nan 0.000 0.494 182 E N 1.583 121.946 120.200 0.271 0.000 2.418 182 E HA -0.196 4.154 4.350 0.000 0.000 0.197 182 E C 1.347 178.033 176.600 0.144 0.000 1.026 182 E CA 1.063 57.565 56.400 0.170 0.000 0.862 182 E CB -0.581 29.188 29.700 0.115 0.000 0.799 182 E HN 0.578 nan 8.360 nan 0.000 0.518 183 K N -0.465 120.040 120.400 0.175 0.000 2.355 183 K HA 0.125 4.445 4.320 0.000 0.000 0.198 183 K C 0.387 177.087 176.600 0.167 0.000 1.039 183 K CA -0.632 55.737 56.287 0.137 0.000 1.075 183 K CB -0.233 32.331 32.500 0.107 0.000 0.870 183 K HN -0.051 nan 8.250 nan 0.000 0.540 184 F N 2.532 122.522 119.950 0.065 0.000 2.572 184 F HA 0.237 4.764 4.527 0.000 0.000 0.370 184 F C 1.314 177.120 175.800 0.010 0.000 1.103 184 F CA 0.143 58.166 58.000 0.039 0.000 1.286 184 F CB 1.305 40.325 39.000 0.032 0.000 1.105 184 F HN 0.122 nan 8.300 nan 0.000 0.583 185 G N 4.003 112.356 108.800 -0.745 0.000 2.683 185 G HA2 0.230 4.190 3.960 0.000 0.000 0.213 185 G HA3 0.230 4.190 3.960 0.000 0.000 0.213 185 G C 0.649 175.187 174.900 -0.604 0.000 1.142 185 G CA 0.384 45.168 45.100 -0.527 0.000 0.793 185 G HN 0.988 nan 8.290 nan 0.000 0.534 186 G N -0.606 107.495 108.800 -1.165 0.000 2.531 186 G HA2 0.481 4.441 3.960 0.000 0.000 0.313 186 G HA3 0.481 4.441 3.960 0.000 0.000 0.313 186 G C -0.364 174.504 174.900 -0.053 0.000 1.238 186 G CA -0.967 43.841 45.100 -0.485 0.000 0.994 186 G HN 0.301 nan 8.290 nan 0.000 0.493 187 R N -0.663 119.902 120.500 0.108 0.000 2.491 187 R HA 0.323 4.663 4.340 0.000 0.000 0.283 187 R C -0.504 175.899 176.300 0.172 0.000 1.072 187 R CA -0.081 56.103 56.100 0.140 0.000 1.048 187 R CB 0.174 30.577 30.300 0.172 0.000 0.983 187 R HN 0.335 nan 8.270 nan 0.000 0.450 188 I N 7.056 127.664 120.570 0.064 0.000 2.406 188 I HA 0.333 4.504 4.170 0.000 0.000 0.290 188 I C -0.522 175.577 176.117 -0.030 0.000 0.999 188 I CA -0.892 60.356 61.300 -0.087 0.000 1.124 188 I CB 1.509 39.316 38.000 -0.322 0.000 1.289 188 I HN 0.552 nan 8.210 nan 0.000 0.441 189 L N 2.931 124.142 121.223 -0.019 0.000 2.409 189 L HA 0.641 4.981 4.340 0.000 0.000 0.255 189 L C -0.783 176.122 176.870 0.058 0.000 1.027 189 L CA -0.862 54.016 54.840 0.063 0.000 0.834 189 L CB 2.089 44.232 42.059 0.140 0.000 1.426 189 L HN 0.486 nan 8.230 nan 0.000 0.411 190 H N 0.694 119.783 119.070 0.033 0.000 2.488 190 H HA 0.426 4.982 4.556 0.000 0.000 0.347 190 H C 0.845 176.218 175.328 0.076 0.000 1.174 190 H CA 0.323 56.385 56.048 0.024 0.000 1.307 190 H CB 2.393 32.173 29.762 0.030 0.000 1.517 190 H HN 0.966 nan 8.280 nan 0.000 0.554 191 A N 2.792 125.380 122.820 -0.386 0.000 1.958 191 A HA -0.308 4.012 4.320 0.000 0.000 0.221 191 A C 2.036 179.821 177.584 0.336 0.000 1.178 191 A CA 2.272 54.267 52.037 -0.070 0.000 0.642 191 A CB -1.103 17.787 19.000 -0.184 0.000 0.816 191 A HN 0.933 nan 8.150 nan 0.000 0.453 192 H N -0.089 119.286 119.070 0.509 0.000 2.489 192 H HA -0.072 4.484 4.556 0.000 0.000 0.293 192 H C 0.801 176.303 175.328 0.291 0.000 1.066 192 H CA 1.753 58.079 56.048 0.463 0.000 1.305 192 H CB 0.021 30.058 29.762 0.459 0.000 1.386 192 H HN 0.473 nan 8.280 nan 0.000 0.551 193 D N -0.675 119.858 120.400 0.223 0.000 2.360 193 D HA -0.047 4.593 4.640 0.000 0.000 0.210 193 D C -0.129 176.276 176.300 0.175 0.000 1.047 193 D CA -0.106 53.961 54.000 0.111 0.000 0.854 193 D CB -0.198 40.699 40.800 0.161 0.000 0.936 193 D HN 0.256 nan 8.370 nan 0.000 0.514 194 F N 2.437 122.446 119.950 0.100 0.000 2.504 194 F HA 0.097 4.624 4.527 0.000 0.000 0.369 194 F C 1.194 177.098 175.800 0.174 0.000 1.082 194 F CA 0.156 58.230 58.000 0.124 0.000 1.216 194 F CB 0.665 39.670 39.000 0.008 0.000 1.108 194 F HN -0.338 nan 8.300 nan 0.000 0.554 195 R N 2.354 122.575 120.500 -0.464 0.000 2.580 195 R HA 0.137 4.477 4.340 0.000 0.000 0.161 195 R C -0.626 175.407 176.300 -0.446 0.000 1.659 195 R CA 0.042 55.992 56.100 -0.251 0.000 1.325 195 R CB -0.532 29.735 30.300 -0.054 0.000 1.254 195 R HN 0.527 nan 8.270 nan 0.000 0.474 196 D N 0.911 121.057 120.400 -0.423 0.000 2.349 196 D HA 0.338 4.978 4.640 0.000 0.000 0.232 196 D C 0.591 176.733 176.300 -0.264 0.000 1.071 196 D CA -0.093 53.703 54.000 -0.340 0.000 0.832 196 D CB 2.010 42.699 40.800 -0.185 0.000 1.086 196 D HN 0.225 nan 8.370 nan 0.000 0.504 197 A N 4.355 127.136 122.820 -0.066 0.000 1.986 197 A HA -0.166 4.154 4.320 0.000 0.000 0.220 197 A C 2.218 179.956 177.584 0.257 0.000 1.171 197 A CA 1.030 53.251 52.037 0.306 0.000 0.640 197 A CB -0.434 18.819 19.000 0.422 0.000 0.811 197 A HN 0.743 nan 8.150 nan 0.000 0.451 198 L N -0.681 120.613 121.223 0.118 0.000 2.353 198 L HA -0.200 4.140 4.340 0.000 0.000 0.220 198 L C 2.438 179.283 176.870 -0.040 0.000 1.133 198 L CA 1.400 56.285 54.840 0.075 0.000 0.798 198 L CB -0.449 41.649 42.059 0.065 0.000 0.922 198 L HN 0.610 nan 8.230 nan 0.000 0.445 199 E N 0.649 120.733 120.200 -0.192 0.000 2.171 199 E HA -0.236 4.114 4.350 0.000 0.000 0.197 199 E C 1.218 177.483 176.600 -0.558 0.000 0.997 199 E CA 1.433 57.541 56.400 -0.486 0.000 0.810 199 E CB 0.049 29.236 29.700 -0.856 0.000 0.738 199 E HN 0.523 nan 8.360 nan 0.000 0.467 200 F N 0.736 120.720 119.950 0.058 0.000 2.641 200 F HA 0.259 4.786 4.527 0.000 0.000 0.302 200 F C 0.602 176.430 175.800 0.046 0.000 1.098 200 F CA -0.323 57.713 58.000 0.060 0.000 1.318 200 F CB 0.149 39.204 39.000 0.091 0.000 1.035 200 F HN -0.231 nan 8.300 nan 0.000 0.551 201 K N 1.649 122.126 120.400 0.129 0.000 2.484 201 K HA -0.085 4.235 4.320 0.000 0.000 0.280 201 K C 0.174 176.814 176.600 0.066 0.000 1.013 201 K CA 0.659 57.001 56.287 0.092 0.000 1.029 201 K CB 0.122 32.654 32.500 0.053 0.000 0.902 201 K HN 0.223 nan 8.250 nan 0.000 0.481 202 D N 1.473 121.907 120.400 0.058 0.000 3.076 202 D HA -0.169 4.471 4.640 0.000 0.000 0.218 202 D C -0.839 175.492 176.300 0.051 0.000 1.156 202 D CA 1.248 55.273 54.000 0.042 0.000 0.921 202 D CB -0.702 40.111 40.800 0.023 0.000 1.113 202 D HN 0.590 nan 8.370 nan 0.000 0.418 203 K N -0.442 120.007 120.400 0.082 0.000 2.238 203 K HA 0.569 4.889 4.320 0.000 0.000 0.239 203 K C -0.046 176.590 176.600 0.060 0.000 0.987 203 K CA -0.563 55.777 56.287 0.088 0.000 0.857 203 K CB 1.408 34.002 32.500 0.157 0.000 1.154 203 K HN -0.211 nan 8.250 nan 0.000 0.439 204 T N 1.395 115.974 114.554 0.042 0.000 2.744 204 T HA 0.290 4.640 4.350 0.000 0.000 0.291 204 T C -0.561 174.123 174.700 -0.026 0.000 0.957 204 T CA -0.607 61.491 62.100 -0.003 0.000 1.002 204 T CB 0.611 69.481 68.868 0.003 0.000 0.919 204 T HN 0.130 nan 8.240 nan 0.000 0.468 205 V N 4.947 124.786 119.914 -0.124 0.000 2.448 205 V HA 0.431 4.551 4.120 0.000 0.000 0.295 205 V C -0.314 175.619 176.094 -0.268 0.000 1.025 205 V CA -0.997 61.172 62.300 -0.219 0.000 0.859 205 V CB 1.596 33.202 31.823 -0.362 0.000 0.988 205 V HN 0.673 nan 8.190 nan 0.000 0.431 206 L N 6.965 128.051 121.223 -0.229 0.000 2.275 206 L HA 0.592 4.932 4.340 0.000 0.000 0.288 206 L C -0.672 176.027 176.870 -0.285 0.000 1.046 206 L CA 0.177 54.885 54.840 -0.219 0.000 0.805 206 L CB 0.919 42.891 42.059 -0.146 0.000 1.193 206 L HN 0.550 nan 8.230 nan 0.000 0.426 207 L N 6.310 127.353 121.223 -0.299 0.000 2.280 207 L HA 0.482 4.822 4.340 0.000 0.000 0.287 207 L C -0.563 176.197 176.870 -0.184 0.000 1.023 207 L CA -0.806 53.859 54.840 -0.291 0.000 0.819 207 L CB 1.621 43.469 42.059 -0.352 0.000 1.212 207 L HN 0.303 nan 8.230 nan 0.000 0.420 208 V N 3.204 123.021 119.914 -0.162 0.000 2.368 208 V HA 0.838 4.958 4.120 0.000 0.000 0.266 208 V C 0.721 176.801 176.094 -0.023 0.000 1.045 208 V CA 0.026 62.272 62.300 -0.090 0.000 0.899 208 V CB 0.296 32.055 31.823 -0.107 0.000 1.006 208 V HN 1.012 nan 8.190 nan 0.000 0.470 209 G N 4.007 112.828 108.800 0.035 0.000 2.355 209 G HA2 0.275 4.235 3.960 0.000 0.000 0.619 209 G HA3 0.275 4.235 3.960 0.000 0.000 0.619 209 G C -0.310 174.650 174.900 0.101 0.000 1.337 209 G CA -0.159 44.990 45.100 0.082 0.000 0.993 209 G HN 1.465 nan 8.290 nan 0.000 0.599 210 S N -1.568 114.207 115.700 0.125 0.000 3.022 210 S HA 0.693 5.163 4.470 0.000 0.000 0.247 210 S C 0.127 174.786 174.600 0.098 0.000 0.845 210 S CA 0.956 59.242 58.200 0.142 0.000 1.104 210 S CB 0.387 63.700 63.200 0.189 0.000 1.228 210 S HN 1.786 nan 8.310 nan 0.000 0.532 211 S N -0.489 115.256 115.700 0.074 0.000 2.894 211 S HA 0.641 5.111 4.470 0.000 0.000 0.298 211 S C 0.583 175.169 174.600 -0.023 0.000 1.054 211 S CA -0.498 57.697 58.200 -0.008 0.000 0.903 211 S CB 0.062 63.322 63.200 0.100 0.000 1.356 211 S HN 0.256 nan 8.310 nan 0.000 0.626 212 Y N 1.070 121.432 120.300 0.103 0.000 2.151 212 Y HA -0.093 4.457 4.550 0.000 0.000 0.284 212 Y C 3.102 179.071 175.900 0.115 0.000 1.166 212 Y CA 1.822 59.986 58.100 0.106 0.000 1.163 212 Y CB -0.749 37.748 38.460 0.062 0.000 0.974 212 Y HN 0.503 nan 8.280 nan 0.000 0.511 213 S N -0.384 115.457 115.700 0.234 0.000 2.356 213 S HA -0.213 4.257 4.470 0.000 0.000 0.223 213 S C 2.315 176.942 174.600 0.045 0.000 1.032 213 S CA 1.110 59.398 58.200 0.147 0.000 1.005 213 S CB -0.585 62.676 63.200 0.102 0.000 0.867 213 S HN 0.466 nan 8.310 nan 0.000 0.449 214 A N 1.045 123.885 122.820 0.034 0.000 1.898 214 A HA -0.079 4.241 4.320 0.000 0.000 0.216 214 A C 1.932 179.562 177.584 0.078 0.000 1.181 214 A CA 1.641 53.671 52.037 -0.012 0.000 0.620 214 A CB -0.752 18.258 19.000 0.016 0.000 0.819 214 A HN 0.691 nan 8.150 nan 0.000 0.442 215 E N -0.617 119.687 120.200 0.174 0.000 2.058 215 E HA -0.246 4.104 4.350 0.000 0.000 0.194 215 E C 1.683 178.463 176.600 0.300 0.000 0.997 215 E CA 1.552 58.128 56.400 0.294 0.000 0.801 215 E CB -0.185 29.651 29.700 0.227 0.000 0.746 215 E HN 0.689 nan 8.360 nan 0.000 0.450 216 D N -0.118 120.424 120.400 0.237 0.000 2.213 216 D HA -0.004 4.636 4.640 0.000 0.000 0.205 216 D C 1.794 178.176 176.300 0.136 0.000 0.961 216 D CA 0.477 54.640 54.000 0.272 0.000 0.853 216 D CB 0.173 41.203 40.800 0.382 0.000 0.967 216 D HN 0.056 nan 8.370 nan 0.000 0.496 217 I N -0.053 120.447 120.570 -0.116 0.000 2.315 217 I HA -0.059 4.111 4.170 0.000 0.000 0.248 217 I C 2.404 178.283 176.117 -0.397 0.000 1.117 217 I CA 1.057 62.037 61.300 -0.533 0.000 1.404 217 I CB -0.355 37.100 38.000 -0.909 0.000 1.071 217 I HN 0.092 nan 8.210 nan 0.000 0.419 218 G N 0.111 108.741 108.800 -0.284 0.000 2.418 218 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 218 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 218 G C 1.754 176.658 174.900 0.007 0.000 1.158 218 G CA 0.896 45.703 45.100 -0.488 0.000 0.771 218 G HN 0.347 nan 8.290 nan 0.000 0.545 219 S N 0.536 116.485 115.700 0.416 0.000 2.370 219 S HA -0.146 4.324 4.470 0.000 0.000 0.226 219 S C 2.497 177.470 174.600 0.622 0.000 1.033 219 S CA 1.372 59.952 58.200 0.633 0.000 1.011 219 S CB -0.217 63.290 63.200 0.510 0.000 0.852 219 S HN 0.343 nan 8.310 nan 0.000 0.457 220 Q N 0.655 120.732 119.800 0.462 0.000 2.050 220 Q HA -0.068 4.272 4.340 0.000 0.000 0.202 220 Q C 2.609 178.878 176.000 0.448 0.000 0.980 220 Q CA 1.205 57.314 55.803 0.510 0.000 0.840 220 Q CB -1.287 27.744 28.738 0.489 0.000 0.898 220 Q HN 0.577 nan 8.270 nan 0.000 0.424 221 C N 0.285 119.742 119.300 0.263 0.000 2.429 221 C HA -0.160 4.300 4.460 0.000 0.000 0.277 221 C C 2.571 177.682 174.990 0.201 0.000 1.262 221 C CA 0.536 59.682 59.018 0.215 0.000 1.733 221 C CB -1.307 26.430 27.740 -0.005 0.000 2.010 221 C HN 0.522 nan 8.230 nan 0.000 0.483 222 Y N 2.476 122.835 120.300 0.098 0.000 2.097 222 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 222 Y C 2.574 178.529 175.900 0.092 0.000 1.152 222 Y CA 2.343 60.520 58.100 0.128 0.000 1.136 222 Y CB -0.641 37.984 38.460 0.274 0.000 0.975 222 Y HN 0.279 nan 8.280 nan 0.000 0.498 223 K N -1.093 119.261 120.400 -0.077 0.000 2.103 223 K HA -0.220 4.100 4.320 0.000 0.000 0.207 223 K C 1.034 177.260 176.600 -0.622 0.000 1.048 223 K CA 1.846 57.845 56.287 -0.480 0.000 0.930 223 K CB -0.480 31.687 32.500 -0.555 0.000 0.716 223 K HN 0.472 nan 8.250 nan 0.000 0.444 224 Y N -0.403 119.772 120.300 -0.207 0.000 2.493 224 Y HA 0.253 4.803 4.550 0.000 0.000 0.275 224 Y C 0.867 176.703 175.900 -0.107 0.000 1.183 224 Y CA 0.277 58.270 58.100 -0.179 0.000 1.258 224 Y CB 1.168 39.544 38.460 -0.140 0.000 1.108 224 Y HN 0.314 nan 8.280 nan 0.000 0.521 225 G N 0.072 108.836 108.800 -0.059 0.000 2.167 225 G HA2 -0.089 3.871 3.960 0.000 0.000 0.194 225 G HA3 -0.089 3.871 3.960 0.000 0.000 0.194 225 G C 0.179 175.096 174.900 0.029 0.000 1.027 225 G CA -0.289 44.783 45.100 -0.046 0.000 0.717 225 G HN 0.576 nan 8.290 nan 0.000 0.501 226 A N -0.030 122.830 122.820 0.066 0.000 2.498 226 A HA 0.608 4.928 4.320 0.000 0.000 0.239 226 A C 1.486 179.103 177.584 0.055 0.000 1.068 226 A CA 1.251 53.337 52.037 0.080 0.000 0.766 226 A CB 0.419 19.458 19.000 0.065 0.000 1.003 226 A HN 0.620 nan 8.150 nan 0.000 0.497 227 K N 0.622 121.050 120.400 0.047 0.000 2.026 227 K HA -0.114 4.206 4.320 0.000 0.000 0.208 227 K C 0.588 177.211 176.600 0.038 0.000 1.048 227 K CA 1.910 58.221 56.287 0.039 0.000 0.929 227 K CB -0.056 32.462 32.500 0.031 0.000 0.713 227 K HN 0.692 nan 8.250 nan 0.000 0.439 228 K N -0.346 120.058 120.400 0.006 0.000 2.578 228 K HA 0.288 4.608 4.320 0.000 0.000 0.269 228 K C -1.929 174.587 176.600 -0.141 0.000 0.941 228 K CA -0.647 55.622 56.287 -0.029 0.000 0.847 228 K CB 1.217 33.705 32.500 -0.020 0.000 1.397 228 K HN -0.014 nan 8.250 nan 0.000 0.422 229 L N 4.327 125.396 121.223 -0.256 0.000 2.365 229 L HA 0.613 4.953 4.340 0.000 0.000 0.273 229 L C -0.740 175.814 176.870 -0.527 0.000 1.000 229 L CA -0.826 53.674 54.840 -0.567 0.000 0.819 229 L CB 1.864 43.230 42.059 -1.155 0.000 1.284 229 L HN 0.508 nan 8.230 nan 0.000 0.418 230 I N 1.817 122.101 120.570 -0.477 0.000 2.447 230 I HA 0.376 4.546 4.170 0.000 0.000 0.287 230 I C -0.425 175.484 176.117 -0.347 0.000 1.023 230 I CA -0.320 60.774 61.300 -0.344 0.000 1.083 230 I CB 2.153 40.020 38.000 -0.221 0.000 1.245 230 I HN 0.585 nan 8.210 nan 0.000 0.434 231 S N 4.778 120.341 115.700 -0.228 0.000 2.472 231 S HA 0.747 5.217 4.470 0.000 0.000 0.303 231 S C -0.421 174.154 174.600 -0.041 0.000 1.099 231 S CA -0.754 57.379 58.200 -0.110 0.000 1.077 231 S CB 1.531 64.744 63.200 0.022 0.000 1.031 231 S HN 0.762 nan 8.310 nan 0.000 0.487 232 C N 1.859 121.143 119.300 -0.027 0.000 2.507 232 C HA 0.936 5.396 4.460 0.000 0.000 0.319 232 C C -0.712 174.300 174.990 0.037 0.000 1.208 232 C CA -1.283 57.705 59.018 -0.050 0.000 1.619 232 C CB -0.687 27.041 27.740 -0.021 0.000 2.230 232 C HN 0.964 nan 8.230 nan 0.000 0.492 233 Y N 0.295 120.630 120.300 0.059 0.000 2.446 233 Y HA 0.723 5.273 4.550 0.000 0.000 0.338 233 Y C 1.071 177.027 175.900 0.093 0.000 1.055 233 Y CA -1.238 56.906 58.100 0.074 0.000 1.101 233 Y CB 0.923 39.420 38.460 0.063 0.000 1.221 233 Y HN 0.858 nan 8.280 nan 0.000 0.460 234 R N 0.426 121.074 120.500 0.246 0.000 2.075 234 R HA -0.045 4.295 4.340 0.000 0.000 0.220 234 R C 1.727 178.168 176.300 0.236 0.000 1.118 234 R CA 1.870 58.085 56.100 0.191 0.000 0.986 234 R CB -0.137 30.269 30.300 0.176 0.000 0.884 234 R HN 1.024 nan 8.270 nan 0.000 0.439 235 T N -2.340 112.370 114.554 0.260 0.000 3.087 235 T HA 0.416 4.766 4.350 0.000 0.000 0.237 235 T C 0.166 174.977 174.700 0.185 0.000 0.990 235 T CA 0.328 62.547 62.100 0.198 0.000 1.160 235 T CB 0.420 69.358 68.868 0.117 0.000 0.923 235 T HN 0.202 nan 8.240 nan 0.000 0.442 236 A N 1.785 124.655 122.820 0.083 0.000 2.515 236 A HA 0.777 5.097 4.320 0.000 0.000 0.298 236 A C -3.043 174.223 177.584 -0.531 0.000 1.059 236 A CA -1.873 50.028 52.037 -0.227 0.000 0.698 236 A CB 1.145 20.057 19.000 -0.145 0.000 1.289 236 A HN 0.304 nan 8.150 nan 0.000 0.404 237 P HA 0.101 nan 4.420 nan 0.000 0.266 237 P C 1.075 178.216 177.300 -0.265 0.000 1.195 237 P CA 0.045 62.702 63.100 -0.738 0.000 0.768 237 P CB 0.342 31.672 31.700 -0.617 0.000 0.838 238 M N 1.527 121.104 119.600 -0.038 0.000 2.082 238 M HA -0.144 4.336 4.480 0.000 0.000 0.258 238 M C 1.646 177.788 176.300 -0.263 0.000 1.069 238 M CA 2.401 57.709 55.300 0.013 0.000 1.102 238 M CB -1.166 31.672 32.600 0.397 0.000 1.336 238 M HN 0.740 nan 8.290 nan 0.000 0.404 239 G N -1.018 107.659 108.800 -0.206 0.000 2.157 239 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 239 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 239 G C -0.166 174.393 174.900 -0.568 0.000 0.979 239 G CA -0.234 44.648 45.100 -0.364 0.000 0.650 239 G HN 0.401 nan 8.290 nan 0.000 0.529 240 Y N 0.264 120.175 120.300 -0.648 0.000 2.299 240 Y HA 0.467 5.017 4.550 0.000 0.000 0.335 240 Y C 1.153 176.453 175.900 -1.001 0.000 1.287 240 Y CA -0.007 57.525 58.100 -0.947 0.000 1.424 240 Y CB 0.602 38.198 38.460 -1.441 0.000 1.326 240 Y HN 0.051 nan 8.280 nan 0.000 0.567 241 K N 2.524 122.587 120.400 -0.562 0.000 2.310 241 K HA 0.121 4.441 4.320 0.000 0.000 0.290 241 K C -1.448 174.820 176.600 -0.552 0.000 1.077 241 K CA -0.133 55.889 56.287 -0.442 0.000 0.922 241 K CB 0.233 32.583 32.500 -0.251 0.000 1.057 241 K HN 0.582 nan 8.250 nan 0.000 0.479 242 W N 4.455 125.564 121.300 -0.318 0.000 2.359 242 W HA 0.285 4.945 4.660 0.000 0.000 0.344 242 W C -1.547 174.794 176.519 -0.296 0.000 1.170 242 W CA -2.081 54.963 57.345 -0.501 0.000 1.296 242 W CB 0.160 29.120 29.460 -0.832 0.000 1.197 242 W HN 0.526 nan 8.180 nan 0.000 0.618 243 P HA -0.119 nan 4.420 nan 0.000 0.270 243 P C 0.758 178.110 177.300 0.087 0.000 1.227 243 P CA 0.105 63.175 63.100 -0.051 0.000 0.788 243 P CB 0.553 32.036 31.700 -0.362 0.000 0.926 244 E N 1.413 121.670 120.200 0.096 0.000 2.147 244 E HA -0.281 4.069 4.350 0.000 0.000 0.199 244 E C 0.783 177.463 176.600 0.134 0.000 1.005 244 E CA 1.454 57.919 56.400 0.107 0.000 0.810 244 E CB -0.181 29.578 29.700 0.098 0.000 0.736 244 E HN 0.448 nan 8.360 nan 0.000 0.460 245 N N -0.333 118.472 118.700 0.174 0.000 2.389 245 N HA -0.069 4.671 4.740 0.000 0.000 0.237 245 N C -0.996 174.622 175.510 0.180 0.000 1.148 245 N CA 0.010 53.156 53.050 0.160 0.000 0.854 245 N CB -0.100 38.487 38.487 0.167 0.000 1.115 245 N HN 0.153 nan 8.380 nan 0.000 0.492 246 W N 1.731 123.013 121.300 -0.030 0.000 2.647 246 W HA 0.426 5.086 4.660 0.000 0.000 0.328 246 W C -1.627 174.833 176.519 -0.099 0.000 1.018 246 W CA -0.969 56.309 57.345 -0.111 0.000 1.245 246 W CB 1.119 30.474 29.460 -0.174 0.000 1.356 246 W HN -0.108 nan 8.180 nan 0.000 0.443 247 D N 2.997 123.521 120.400 0.207 0.000 2.163 247 D HA 0.157 4.797 4.640 0.000 0.000 0.248 247 D C -0.712 175.671 176.300 0.137 0.000 1.035 247 D CA -0.158 53.915 54.000 0.122 0.000 0.872 247 D CB 1.958 42.736 40.800 -0.037 0.000 1.183 247 D HN 0.357 nan 8.370 nan 0.000 0.445 248 E N 1.534 121.810 120.200 0.126 0.000 2.156 248 E HA 0.301 4.651 4.350 0.000 0.000 0.279 248 E C -0.608 176.018 176.600 0.044 0.000 0.965 248 E CA -0.735 55.746 56.400 0.136 0.000 0.789 248 E CB 0.740 30.590 29.700 0.250 0.000 1.098 248 E HN 0.136 nan 8.360 nan 0.000 0.397 249 R N 4.202 124.633 120.500 -0.114 0.000 2.854 249 R HA 0.485 4.825 4.340 0.000 0.000 0.271 249 R C -2.482 173.493 176.300 -0.541 0.000 0.996 249 R CA -2.287 53.613 56.100 -0.333 0.000 0.961 249 R CB 1.158 30.924 30.300 -0.890 0.000 1.182 249 R HN 0.491 nan 8.270 nan 0.000 0.479 250 P HA 0.047 nan 4.420 nan 0.000 0.277 250 P C -0.333 176.737 177.300 -0.384 0.000 1.276 250 P CA -0.601 61.944 63.100 -0.925 0.000 0.788 250 P CB 0.324 31.811 31.700 -0.354 0.000 1.114 251 N N -0.381 118.174 118.700 -0.243 0.000 2.395 251 N HA 0.006 4.746 4.740 0.000 0.000 0.246 251 N C -0.421 175.146 175.510 0.094 0.000 1.246 251 N CA -0.062 52.971 53.050 -0.028 0.000 0.879 251 N CB -0.405 38.117 38.487 0.058 0.000 1.098 251 N HN 0.285 nan 8.380 nan 0.000 0.444 252 L N 3.816 125.065 121.223 0.043 0.000 2.540 252 L HA 0.020 4.360 4.340 0.000 0.000 0.276 252 L C 1.245 178.103 176.870 -0.019 0.000 1.212 252 L CA 0.378 55.107 54.840 -0.185 0.000 0.893 252 L CB 0.551 42.254 42.059 -0.593 0.000 1.138 252 L HN 0.513 nan 8.230 nan 0.000 0.491 253 V N 3.532 123.411 119.914 -0.057 0.000 3.085 253 V HA 0.416 4.536 4.120 0.000 0.000 0.245 253 V C 0.569 176.675 176.094 0.021 0.000 1.114 253 V CA 0.803 63.126 62.300 0.038 0.000 1.108 253 V CB -0.283 31.551 31.823 0.018 0.000 0.798 253 V HN 1.019 nan 8.190 nan 0.000 0.471 254 R N -1.404 119.067 120.500 -0.049 0.000 2.752 254 R HA 0.735 5.075 4.340 0.000 0.000 0.277 254 R C -2.261 174.042 176.300 0.004 0.000 1.024 254 R CA -0.546 55.527 56.100 -0.046 0.000 0.866 254 R CB 1.817 32.065 30.300 -0.088 0.000 1.278 254 R HN -0.036 nan 8.270 nan 0.000 0.473 255 V N 0.929 120.871 119.914 0.047 0.000 3.007 255 V HA 0.377 4.497 4.120 0.000 0.000 0.311 255 V C -1.083 175.129 176.094 0.198 0.000 1.120 255 V CA -0.255 62.117 62.300 0.121 0.000 0.980 255 V CB 2.171 34.011 31.823 0.028 0.000 1.033 255 V HN 1.034 nan 8.190 nan 0.000 0.429 256 D N 1.218 121.801 120.400 0.305 0.000 2.602 256 D HA 0.230 4.870 4.640 0.000 0.000 0.228 256 D C 1.103 177.590 176.300 0.312 0.000 1.202 256 D CA 0.298 54.450 54.000 0.253 0.000 1.084 256 D CB 0.269 41.199 40.800 0.217 0.000 1.204 256 D HN 0.282 nan 8.370 nan 0.000 0.629 257 T N -1.334 113.344 114.554 0.207 0.000 2.788 257 T HA -0.070 4.280 4.350 0.000 0.000 0.268 257 T C 0.880 175.638 174.700 0.097 0.000 1.044 257 T CA 1.663 63.840 62.100 0.128 0.000 1.139 257 T CB -0.155 68.755 68.868 0.070 0.000 0.867 257 T HN 0.410 nan 8.240 nan 0.000 0.454 258 E N -0.885 119.420 120.200 0.176 0.000 2.603 258 E HA 0.168 4.518 4.350 0.000 0.000 0.218 258 E C -0.233 176.521 176.600 0.257 0.000 0.878 258 E CA -0.203 56.286 56.400 0.148 0.000 1.348 258 E CB 0.725 30.455 29.700 0.050 0.000 1.318 258 E HN 0.280 nan 8.360 nan 0.000 0.673 259 N N 0.893 119.714 118.700 0.200 0.000 2.319 259 N HA 0.494 5.234 4.740 0.000 0.000 0.305 259 N C -0.916 174.527 175.510 -0.112 0.000 1.103 259 N CA -0.291 52.753 53.050 -0.009 0.000 0.815 259 N CB 2.052 40.419 38.487 -0.200 0.000 1.288 259 N HN -0.047 nan 8.380 nan 0.000 0.493 260 A N 1.424 124.058 122.820 -0.311 0.000 2.301 260 A HA 0.607 4.927 4.320 0.000 0.000 0.312 260 A C -1.335 175.737 177.584 -0.853 0.000 1.182 260 A CA -0.380 51.343 52.037 -0.523 0.000 0.826 260 A CB 0.175 18.808 19.000 -0.610 0.000 1.134 260 A HN 0.593 nan 8.150 nan 0.000 0.501 261 Y N 0.825 120.744 120.300 -0.635 0.000 2.352 261 Y HA 0.617 5.167 4.550 0.000 0.000 0.339 261 Y C -0.476 175.029 175.900 -0.658 0.000 0.992 261 Y CA -0.397 57.419 58.100 -0.473 0.000 1.100 261 Y CB 1.493 39.826 38.460 -0.212 0.000 1.192 261 Y HN 0.591 nan 8.280 nan 0.000 0.458 262 F N -0.244 119.729 119.950 0.038 0.000 2.541 262 F HA 0.594 5.121 4.527 0.000 0.000 0.331 262 F C 1.105 176.904 175.800 -0.003 0.000 1.057 262 F CA -1.131 56.854 58.000 -0.025 0.000 0.975 262 F CB 1.386 40.338 39.000 -0.080 0.000 1.246 262 F HN 0.554 nan 8.300 nan 0.000 0.484 263 A N -0.001 122.920 122.820 0.168 0.000 2.216 263 A HA -0.096 4.224 4.320 0.000 0.000 0.214 263 A C 1.287 178.918 177.584 0.079 0.000 1.160 263 A CA 1.424 53.513 52.037 0.087 0.000 0.725 263 A CB -1.041 17.986 19.000 0.045 0.000 0.784 263 A HN 0.732 nan 8.150 nan 0.000 0.472 264 D N -2.360 118.098 120.400 0.096 0.000 2.328 264 D HA 0.277 4.917 4.640 0.000 0.000 0.221 264 D C 1.158 177.509 176.300 0.086 0.000 1.072 264 D CA 0.671 54.715 54.000 0.072 0.000 0.850 264 D CB -0.586 40.242 40.800 0.046 0.000 0.922 264 D HN 0.584 nan 8.370 nan 0.000 0.516 265 G N 0.302 109.170 108.800 0.112 0.000 2.184 265 G HA2 -0.319 3.641 3.960 0.000 0.000 0.264 265 G HA3 -0.319 3.641 3.960 0.000 0.000 0.264 265 G C 0.504 175.482 174.900 0.130 0.000 0.975 265 G CA 0.610 45.778 45.100 0.114 0.000 0.642 265 G HN 0.855 nan 8.290 nan 0.000 0.536 266 S N -0.258 115.529 115.700 0.145 0.000 2.614 266 S HA 0.771 5.241 4.470 0.000 0.000 0.265 266 S C 0.169 174.858 174.600 0.149 0.000 1.303 266 S CA 0.813 59.094 58.200 0.135 0.000 1.000 266 S CB 1.968 65.233 63.200 0.108 0.000 0.935 266 S HN 2.090 nan 8.310 nan 0.000 0.551 267 S N -0.278 115.439 115.700 0.027 0.000 2.547 267 S HA 0.722 5.192 4.470 0.000 0.000 0.270 267 S C -1.328 173.189 174.600 -0.138 0.000 1.150 267 S CA -0.812 57.261 58.200 -0.212 0.000 0.850 267 S CB 1.528 64.290 63.200 -0.730 0.000 1.118 267 S HN 1.148 nan 8.310 nan 0.000 0.461 268 E N 0.573 120.684 120.200 -0.149 0.000 2.429 268 E HA 0.429 4.779 4.350 0.000 0.000 0.280 268 E C -1.570 174.994 176.600 -0.059 0.000 1.068 268 E CA -1.253 55.105 56.400 -0.069 0.000 0.837 268 E CB 0.843 30.549 29.700 0.010 0.000 1.357 268 E HN 0.389 nan 8.360 nan 0.000 0.455 269 K N 1.100 121.491 120.400 -0.015 0.000 2.451 269 K HA 0.274 4.594 4.320 0.000 0.000 0.280 269 K C -1.140 175.491 176.600 0.051 0.000 1.020 269 K CA -0.015 56.286 56.287 0.024 0.000 1.008 269 K CB 0.953 33.467 32.500 0.022 0.000 0.917 269 K HN 0.406 nan 8.250 nan 0.000 0.478 270 V N 4.098 124.080 119.914 0.114 0.000 2.760 270 V HA 0.120 4.240 4.120 0.000 0.000 0.309 270 V C 0.393 176.638 176.094 0.252 0.000 1.077 270 V CA -0.635 61.746 62.300 0.135 0.000 0.910 270 V CB 2.031 33.894 31.823 0.066 0.000 1.008 270 V HN 0.763 nan 8.190 nan 0.000 0.424 271 D N 2.528 123.035 120.400 0.179 0.000 2.277 271 D HA 0.296 4.936 4.640 0.000 0.000 0.209 271 D C 0.471 176.924 176.300 0.256 0.000 0.970 271 D CA 1.081 55.181 54.000 0.167 0.000 0.874 271 D CB 1.094 41.964 40.800 0.116 0.000 0.982 271 D HN 0.634 nan 8.370 nan 0.000 0.504 272 A N 0.325 123.292 122.820 0.245 0.000 2.549 272 A HA 0.646 4.966 4.320 0.000 0.000 0.297 272 A C -1.264 176.321 177.584 0.002 0.000 1.061 272 A CA -0.577 51.591 52.037 0.219 0.000 0.690 272 A CB 1.446 20.611 19.000 0.274 0.000 1.287 272 A HN 0.003 nan 8.150 nan 0.000 0.402 273 I N 2.095 122.620 120.570 -0.076 0.000 2.406 273 I HA 0.436 4.606 4.170 0.000 0.000 0.290 273 I C -0.907 175.067 176.117 -0.239 0.000 0.999 273 I CA -0.343 60.803 61.300 -0.258 0.000 1.124 273 I CB 1.715 39.438 38.000 -0.463 0.000 1.289 273 I HN 0.473 nan 8.210 nan 0.000 0.441 274 I N 6.994 127.398 120.570 -0.276 0.000 2.382 274 I HA 0.310 4.480 4.170 0.000 0.000 0.286 274 I C -0.545 175.424 176.117 -0.246 0.000 1.002 274 I CA -0.633 60.508 61.300 -0.265 0.000 1.135 274 I CB 1.501 39.274 38.000 -0.378 0.000 1.288 274 I HN 0.340 nan 8.210 nan 0.000 0.448 275 L N 6.130 127.234 121.223 -0.200 0.000 2.325 275 L HA 0.188 4.528 4.340 0.000 0.000 0.284 275 L C -0.014 176.609 176.870 -0.412 0.000 1.089 275 L CA -0.028 54.703 54.840 -0.180 0.000 0.836 275 L CB 0.374 42.433 42.059 -0.000 0.000 1.184 275 L HN 0.709 nan 8.230 nan 0.000 0.444 276 C N 1.683 120.822 119.300 -0.269 0.000 2.447 276 C HA 0.181 4.641 4.460 0.000 0.000 0.402 276 C C 1.610 176.540 174.990 -0.101 0.000 1.356 276 C CA -0.255 58.612 59.018 -0.252 0.000 1.712 276 C CB -1.519 26.125 27.740 -0.160 0.000 2.540 276 C HN 0.892 nan 8.230 nan 0.000 0.593 277 T N -2.224 112.277 114.554 -0.089 0.000 3.134 277 T HA 0.496 4.846 4.350 0.000 0.000 0.260 277 T C 1.000 175.869 174.700 0.282 0.000 1.027 277 T CA 0.563 62.757 62.100 0.157 0.000 0.913 277 T CB 0.313 69.296 68.868 0.193 0.000 1.046 277 T HN 0.967 nan 8.240 nan 0.000 0.553 278 G N 0.901 109.791 108.800 0.150 0.000 2.660 278 G HA2 -0.031 3.929 3.960 0.000 0.000 0.215 278 G HA3 -0.031 3.929 3.960 0.000 0.000 0.215 278 G C -1.116 173.731 174.900 -0.089 0.000 1.345 278 G CA -0.753 44.448 45.100 0.169 0.000 0.877 278 G HN 0.432 nan 8.290 nan 0.000 0.549 279 Y N -0.842 119.670 120.300 0.353 0.000 2.638 279 Y HA 0.716 5.266 4.550 0.000 0.000 0.339 279 Y C 0.803 176.810 175.900 0.178 0.000 1.084 279 Y CA -0.450 57.790 58.100 0.233 0.000 1.068 279 Y CB 1.764 40.379 38.460 0.258 0.000 1.294 279 Y HN 0.836 nan 8.280 nan 0.000 0.480 280 I N -1.780 118.940 120.570 0.250 0.000 2.693 280 I HA 0.581 4.751 4.170 0.000 0.000 0.303 280 I C -1.080 175.077 176.117 0.067 0.000 1.025 280 I CA -1.097 60.299 61.300 0.161 0.000 1.086 280 I CB 1.762 39.819 38.000 0.094 0.000 1.268 280 I HN 0.501 nan 8.210 nan 0.000 0.440 281 H N 3.311 122.368 119.070 -0.022 0.000 2.955 281 H HA 0.308 4.864 4.556 0.000 0.000 0.290 281 H C -1.015 174.151 175.328 -0.271 0.000 1.047 281 H CA 0.744 56.679 56.048 -0.189 0.000 1.484 281 H CB -0.203 29.513 29.762 -0.076 0.000 1.501 281 H HN 0.545 nan 8.280 nan 0.000 0.521 282 H N 3.446 122.127 119.070 -0.649 0.000 2.840 282 H HA 0.292 4.848 4.556 0.000 0.000 0.340 282 H C -1.657 173.187 175.328 -0.806 0.000 1.004 282 H CA -1.216 54.535 56.048 -0.494 0.000 1.288 282 H CB 0.192 29.807 29.762 -0.244 0.000 1.607 282 H HN 0.447 nan 8.280 nan 0.000 0.522 283 F N 7.027 126.646 119.950 -0.551 0.000 2.686 283 F HA 0.288 4.815 4.527 0.000 0.000 0.365 283 F C -1.800 173.452 175.800 -0.912 0.000 1.196 283 F CA -1.891 55.605 58.000 -0.841 0.000 1.198 283 F CB 1.574 40.130 39.000 -0.740 0.000 1.454 283 F HN 0.466 nan 8.300 nan 0.000 0.539 284 P HA -0.154 nan 4.420 nan 0.000 0.225 284 P C 1.035 178.233 177.300 -0.170 0.000 1.148 284 P CA 1.144 64.025 63.100 -0.365 0.000 0.779 284 P CB -0.245 31.347 31.700 -0.179 0.000 0.780 285 F N -2.551 117.393 119.950 -0.010 0.000 2.732 285 F HA 0.398 4.925 4.527 0.000 0.000 0.303 285 F C 0.245 176.137 175.800 0.153 0.000 1.110 285 F CA -0.677 57.354 58.000 0.052 0.000 1.355 285 F CB -0.471 38.557 39.000 0.047 0.000 1.081 285 F HN -0.312 nan 8.300 nan 0.000 0.565 286 L N 1.755 122.898 121.223 -0.135 0.000 2.365 286 L HA 0.446 4.786 4.340 0.000 0.000 0.273 286 L C -0.542 176.307 176.870 -0.036 0.000 1.000 286 L CA -1.220 53.568 54.840 -0.087 0.000 0.819 286 L CB 1.228 43.078 42.059 -0.349 0.000 1.284 286 L HN -0.010 nan 8.230 nan 0.000 0.418 287 N N 1.032 119.761 118.700 0.048 0.000 2.364 287 N HA 0.140 4.880 4.740 0.000 0.000 0.264 287 N C 0.548 176.047 175.510 -0.018 0.000 1.263 287 N CA -0.501 52.576 53.050 0.045 0.000 0.959 287 N CB 0.568 39.119 38.487 0.105 0.000 1.204 287 N HN 0.431 nan 8.380 nan 0.000 0.550 288 D N -0.047 120.365 120.400 0.020 0.000 2.263 288 D HA -0.140 4.500 4.640 0.000 0.000 0.208 288 D C 1.086 177.434 176.300 0.079 0.000 0.971 288 D CA 0.810 54.834 54.000 0.039 0.000 0.867 288 D CB -0.175 40.658 40.800 0.055 0.000 0.929 288 D HN 0.590 nan 8.370 nan 0.000 0.492 289 D N 0.373 120.814 120.400 0.068 0.000 2.178 289 D HA -0.165 4.475 4.640 0.000 0.000 0.201 289 D C 1.851 178.259 176.300 0.181 0.000 0.980 289 D CA 0.702 54.779 54.000 0.128 0.000 0.842 289 D CB -0.450 40.407 40.800 0.095 0.000 0.948 289 D HN 0.297 nan 8.370 nan 0.000 0.472 290 L N -1.089 120.031 121.223 -0.172 0.000 2.731 290 L HA 0.228 4.568 4.340 0.000 0.000 0.240 290 L C 1.241 177.352 176.870 -1.265 0.000 1.120 290 L CA -0.452 53.885 54.840 -0.839 0.000 0.913 290 L CB 0.467 41.929 42.059 -0.995 0.000 1.213 290 L HN -0.187 nan 8.230 nan 0.000 0.515 291 R N 1.867 121.990 120.500 -0.628 0.000 2.216 291 R HA 0.251 4.591 4.340 0.000 0.000 0.332 291 R C -0.604 175.454 176.300 -0.404 0.000 1.056 291 R CA -0.626 55.181 56.100 -0.489 0.000 0.901 291 R CB 0.832 31.029 30.300 -0.172 0.000 1.039 291 R HN -0.055 nan 8.270 nan 0.000 0.456 292 L N 5.754 126.636 121.223 -0.569 0.000 2.410 292 L HA 0.196 4.536 4.340 0.000 0.000 0.273 292 L C -1.143 175.748 176.870 0.034 0.000 1.144 292 L CA 0.315 54.973 54.840 -0.302 0.000 0.863 292 L CB 1.296 42.900 42.059 -0.758 0.000 1.140 292 L HN 0.334 nan 8.230 nan 0.000 0.463 293 V N 5.427 125.368 119.914 0.045 0.000 2.407 293 V HA 0.692 4.812 4.120 0.000 0.000 0.291 293 V C 0.011 176.065 176.094 -0.067 0.000 1.018 293 V CA -0.223 62.097 62.300 0.033 0.000 0.842 293 V CB 1.266 33.124 31.823 0.058 0.000 0.996 293 V HN 0.944 nan 8.190 nan 0.000 0.426 294 T N 3.738 118.192 114.554 -0.167 0.000 2.830 294 T HA 0.351 4.701 4.350 0.000 0.000 0.322 294 T C -1.327 173.231 174.700 -0.236 0.000 1.501 294 T CA -0.746 61.204 62.100 -0.251 0.000 1.036 294 T CB 1.623 70.241 68.868 -0.416 0.000 1.379 294 T HN 0.761 nan 8.240 nan 0.000 0.493 295 N N 2.268 120.890 118.700 -0.130 0.000 2.463 295 N HA 0.247 4.987 4.740 0.000 0.000 0.270 295 N C -0.303 175.208 175.510 0.000 0.000 1.205 295 N CA -0.540 52.494 53.050 -0.028 0.000 0.974 295 N CB 0.105 38.593 38.487 0.003 0.000 1.197 295 N HN 0.604 nan 8.380 nan 0.000 0.504 296 N N -0.069 118.739 118.700 0.181 0.000 2.434 296 N HA 0.049 4.789 4.740 0.000 0.000 0.268 296 N C -0.602 175.036 175.510 0.214 0.000 1.256 296 N CA 0.028 53.247 53.050 0.282 0.000 0.914 296 N CB 0.010 38.761 38.487 0.440 0.000 1.088 296 N HN 0.708 nan 8.380 nan 0.000 0.478 297 R N 1.764 122.371 120.500 0.178 0.000 2.741 297 R HA 0.219 4.559 4.340 0.000 0.000 0.276 297 R C -0.131 176.291 176.300 0.203 0.000 1.028 297 R CA -0.875 55.335 56.100 0.183 0.000 0.865 297 R CB 0.138 30.506 30.300 0.114 0.000 1.268 297 R HN 0.240 nan 8.270 nan 0.000 0.475 298 L N -0.503 120.873 121.223 0.254 0.000 2.156 298 L HA 0.133 4.474 4.340 0.000 0.000 0.208 298 L C 0.520 177.615 176.870 0.375 0.000 1.095 298 L CA 1.111 56.156 54.840 0.342 0.000 0.770 298 L CB 0.032 42.297 42.059 0.343 0.000 0.914 298 L HN 0.444 nan 8.230 nan 0.000 0.439 299 W N 2.011 123.365 121.300 0.091 0.000 2.423 299 W HA 0.308 4.968 4.660 0.000 0.000 0.286 299 W C -2.738 173.786 176.519 0.008 0.000 1.001 299 W CA -1.989 55.392 57.345 0.060 0.000 1.643 299 W CB 1.107 30.676 29.460 0.182 0.000 1.593 299 W HN -0.174 nan 8.180 nan 0.000 0.403 300 P HA 0.020 nan 4.420 nan 0.000 0.271 300 P C -0.128 176.916 177.300 -0.427 0.000 1.218 300 P CA -0.116 62.784 63.100 -0.333 0.000 0.780 300 P CB 1.093 32.574 31.700 -0.365 0.000 0.901 301 L N 2.841 123.963 121.223 -0.168 0.000 2.468 301 L HA 0.285 4.625 4.340 0.000 0.000 0.254 301 L C 1.154 177.962 176.870 -0.103 0.000 1.171 301 L CA 0.331 55.135 54.840 -0.059 0.000 0.809 301 L CB -0.844 41.225 42.059 0.017 0.000 1.155 301 L HN 0.490 nan 8.230 nan 0.000 0.473 302 N N -0.254 118.398 118.700 -0.081 0.000 2.878 302 N HA -0.211 4.529 4.740 0.000 0.000 0.247 302 N C -1.236 174.193 175.510 -0.133 0.000 1.021 302 N CA 0.943 53.870 53.050 -0.204 0.000 0.873 302 N CB -1.153 37.083 38.487 -0.418 0.000 1.128 302 N HN 0.409 nan 8.380 nan 0.000 0.571 303 L N 0.995 122.191 121.223 -0.046 0.000 2.388 303 L HA 0.333 4.673 4.340 0.000 0.000 0.267 303 L C -0.260 176.669 176.870 0.097 0.000 0.995 303 L CA -0.971 53.883 54.840 0.024 0.000 0.864 303 L CB 0.825 42.812 42.059 -0.120 0.000 1.216 303 L HN 0.084 nan 8.230 nan 0.000 0.430 304 Y N 5.504 125.862 120.300 0.096 0.000 2.544 304 Y HA 0.005 4.555 4.550 0.000 0.000 0.330 304 Y C 0.920 176.926 175.900 0.177 0.000 1.136 304 Y CA -0.185 58.013 58.100 0.164 0.000 1.417 304 Y CB 0.353 38.912 38.460 0.165 0.000 1.229 304 Y HN 0.492 nan 8.280 nan 0.000 0.532 305 K N 4.090 124.272 120.400 -0.364 0.000 3.020 305 K HA -0.230 4.090 4.320 0.000 0.000 0.266 305 K C 0.945 177.537 176.600 -0.012 0.000 1.067 305 K CA 1.034 57.125 56.287 -0.328 0.000 0.780 305 K CB -2.031 29.970 32.500 -0.831 0.000 1.220 305 K HN 1.411 nan 8.250 nan 0.000 0.483 306 G N -1.088 107.592 108.800 -0.200 0.000 2.168 306 G HA2 -0.378 3.582 3.960 0.000 0.000 0.263 306 G HA3 -0.378 3.582 3.960 0.000 0.000 0.263 306 G C 0.569 175.448 174.900 -0.034 0.000 0.977 306 G CA 1.296 46.118 45.100 -0.463 0.000 0.659 306 G HN 0.986 nan 8.290 nan 0.000 0.533 307 V N -2.403 117.601 119.914 0.150 0.000 3.245 307 V HA 0.502 4.622 4.120 0.000 0.000 0.246 307 V C 0.816 177.177 176.094 0.446 0.000 1.487 307 V CA 0.998 63.503 62.300 0.341 0.000 1.154 307 V CB 0.778 32.851 31.823 0.417 0.000 0.971 307 V HN 0.503 nan 8.190 nan 0.000 0.443 308 V N 2.980 123.147 119.914 0.423 0.000 2.408 308 V HA 0.224 4.344 4.120 0.000 0.000 0.267 308 V C 0.041 176.311 176.094 0.295 0.000 1.047 308 V CA -0.512 61.973 62.300 0.308 0.000 0.937 308 V CB 0.811 32.867 31.823 0.388 0.000 0.999 308 V HN 0.636 nan 8.190 nan 0.000 0.472 309 W N 5.158 126.499 121.300 0.068 0.000 2.489 309 W HA 0.068 4.728 4.660 0.000 0.000 0.327 309 W C 0.779 177.318 176.519 0.033 0.000 1.436 309 W CA -0.240 57.173 57.345 0.113 0.000 1.315 309 W CB 0.550 30.115 29.460 0.176 0.000 1.373 309 W HN 0.798 nan 8.180 nan 0.000 0.557 310 E N 2.420 122.371 120.200 -0.415 0.000 2.204 310 E HA -0.201 4.149 4.350 0.000 0.000 0.194 310 E C 1.250 177.599 176.600 -0.419 0.000 0.989 310 E CA 1.094 57.291 56.400 -0.337 0.000 0.824 310 E CB 0.235 29.780 29.700 -0.258 0.000 0.756 310 E HN 0.466 nan 8.360 nan 0.000 0.477 311 D N 0.240 120.188 120.400 -0.753 0.000 2.323 311 D HA -0.041 4.600 4.640 0.000 0.000 0.209 311 D C 0.344 176.535 176.300 -0.181 0.000 0.973 311 D CA 0.681 54.422 54.000 -0.431 0.000 0.874 311 D CB 0.182 40.735 40.800 -0.412 0.000 0.930 311 D HN -0.015 nan 8.370 nan 0.000 0.521 312 N N 0.010 118.673 118.700 -0.061 0.000 2.701 312 N HA 0.079 4.819 4.740 0.000 0.000 0.258 312 N C -2.604 172.955 175.510 0.082 0.000 1.262 312 N CA -1.225 51.832 53.050 0.012 0.000 0.780 312 N CB 1.676 40.161 38.487 -0.005 0.000 1.380 312 N HN -0.227 nan 8.380 nan 0.000 0.548 313 P HA 0.078 nan 4.420 nan 0.000 0.258 313 P C 0.192 177.438 177.300 -0.090 0.000 1.319 313 P CA 0.443 63.510 63.100 -0.055 0.000 0.785 313 P CB 0.122 31.817 31.700 -0.008 0.000 1.252 314 K N -1.312 119.131 120.400 0.071 0.000 2.374 314 K HA 0.156 4.476 4.320 0.000 0.000 0.196 314 K C 0.104 176.876 176.600 0.286 0.000 1.023 314 K CA -0.082 56.410 56.287 0.341 0.000 1.103 314 K CB 0.066 32.773 32.500 0.344 0.000 0.848 314 K HN 0.114 nan 8.250 nan 0.000 0.528 315 F N 0.677 120.520 119.950 -0.178 0.000 2.458 315 F HA 0.420 4.947 4.527 0.000 0.000 0.336 315 F C -0.799 174.700 175.800 -0.502 0.000 1.114 315 F CA -1.066 56.759 58.000 -0.292 0.000 0.987 315 F CB 0.826 39.693 39.000 -0.221 0.000 1.130 315 F HN -0.241 nan 8.300 nan 0.000 0.458 316 F N 4.320 124.036 119.950 -0.390 0.000 2.563 316 F HA 0.509 5.036 4.527 0.000 0.000 0.316 316 F C -1.332 174.267 175.800 -0.336 0.000 1.076 316 F CA -1.006 56.911 58.000 -0.138 0.000 0.921 316 F CB 1.612 40.548 39.000 -0.108 0.000 1.209 316 F HN 0.250 nan 8.300 nan 0.000 0.462 317 Y N 3.042 123.460 120.300 0.195 0.000 2.376 317 Y HA 0.592 5.142 4.550 0.000 0.000 0.340 317 Y C -0.507 175.485 175.900 0.154 0.000 0.965 317 Y CA -1.028 57.145 58.100 0.122 0.000 1.078 317 Y CB 1.558 40.088 38.460 0.117 0.000 1.193 317 Y HN 0.202 nan 8.280 nan 0.000 0.452 318 I N 2.251 122.985 120.570 0.272 0.000 2.404 318 I HA 0.383 4.553 4.170 0.000 0.000 0.293 318 I C 0.918 177.162 176.117 0.211 0.000 0.992 318 I CA -0.670 60.767 61.300 0.228 0.000 1.149 318 I CB 1.060 39.138 38.000 0.130 0.000 1.315 318 I HN 0.903 nan 8.210 nan 0.000 0.446 319 G N 5.682 114.660 108.800 0.298 0.000 2.160 319 G HA2 -0.244 3.716 3.960 0.000 0.000 0.251 319 G HA3 -0.244 3.716 3.960 0.000 0.000 0.251 319 G C 0.696 175.815 174.900 0.365 0.000 1.008 319 G CA -0.089 45.202 45.100 0.318 0.000 0.724 319 G HN 0.452 nan 8.290 nan 0.000 0.514 320 M N -0.589 119.171 119.600 0.267 0.000 2.595 320 M HA 0.186 4.666 4.480 0.000 0.000 0.248 320 M C 1.346 177.568 176.300 -0.131 0.000 1.119 320 M CA 0.696 56.052 55.300 0.093 0.000 1.079 320 M CB -0.394 32.244 32.600 0.064 0.000 1.472 320 M HN 0.420 nan 8.290 nan 0.000 0.501 321 Q N 0.735 120.590 119.800 0.092 0.000 2.368 321 Q HA 0.121 4.461 4.340 0.000 0.000 0.237 321 Q C -0.038 176.159 176.000 0.329 0.000 0.987 321 Q CA -0.019 55.857 55.803 0.122 0.000 0.896 321 Q CB 0.412 29.242 28.738 0.155 0.000 1.241 321 Q HN 0.045 nan 8.270 nan 0.000 0.485 322 D N 0.585 121.201 120.400 0.359 0.000 2.378 322 D HA -0.035 4.605 4.640 0.000 0.000 0.238 322 D C -0.890 175.709 176.300 0.499 0.000 1.180 322 D CA 0.310 54.615 54.000 0.510 0.000 0.895 322 D CB 0.633 41.701 40.800 0.446 0.000 1.192 322 D HN 0.303 nan 8.370 nan 0.000 0.438 323 Q N 2.274 122.335 119.800 0.436 0.000 2.401 323 Q HA 0.232 4.572 4.340 0.000 0.000 0.260 323 Q C -0.221 175.844 176.000 0.108 0.000 1.034 323 Q CA -0.625 55.399 55.803 0.369 0.000 0.737 323 Q CB 1.254 30.273 28.738 0.469 0.000 1.227 323 Q HN 0.599 nan 8.270 nan 0.000 0.488 324 W N 0.683 122.068 121.300 0.142 0.000 2.720 324 W HA 0.078 4.738 4.660 0.000 0.000 0.301 324 W C 0.206 176.711 176.519 -0.024 0.000 1.097 324 W CA 0.157 57.447 57.345 -0.092 0.000 1.573 324 W CB -0.042 29.272 29.460 -0.244 0.000 1.160 324 W HN 0.482 nan 8.180 nan 0.000 0.520 325 Y N 1.617 122.101 120.300 0.307 0.000 2.457 325 Y HA 0.105 4.655 4.550 0.000 0.000 0.341 325 Y C 1.524 177.463 175.900 0.064 0.000 1.240 325 Y CA 0.765 59.020 58.100 0.259 0.000 1.437 325 Y CB 0.710 39.317 38.460 0.245 0.000 1.328 325 Y HN -0.038 nan 8.280 nan 0.000 0.588 326 S N 0.130 115.839 115.700 0.014 0.000 4.585 326 S HA 0.081 4.552 4.470 0.000 0.000 0.155 326 S C 1.268 175.426 174.600 -0.738 0.000 0.954 326 S CA -0.186 57.802 58.200 -0.354 0.000 1.213 326 S CB -0.289 62.877 63.200 -0.057 0.000 1.901 326 S HN 0.343 nan 8.310 nan 0.000 0.805 327 F N 4.937 124.690 119.950 -0.329 0.000 2.091 327 F HA -0.021 4.506 4.527 0.000 0.000 0.299 327 F C 2.418 178.167 175.800 -0.086 0.000 1.103 327 F CA 1.413 59.339 58.000 -0.124 0.000 1.228 327 F CB -1.419 37.508 39.000 -0.121 0.000 0.984 327 F HN 0.661 nan 8.300 nan 0.000 0.477 328 N N -0.237 118.517 118.700 0.091 0.000 2.446 328 N HA -0.107 4.633 4.740 0.000 0.000 0.179 328 N C 1.848 177.342 175.510 -0.026 0.000 1.054 328 N CA 0.551 53.637 53.050 0.059 0.000 0.905 328 N CB -0.432 38.018 38.487 -0.062 0.000 0.973 328 N HN 0.347 nan 8.380 nan 0.000 0.448 329 M N 0.668 120.232 119.600 -0.060 0.000 2.099 329 M HA -0.091 4.389 4.480 0.000 0.000 0.262 329 M C 1.062 177.362 176.300 0.001 0.000 1.067 329 M CA 1.674 56.927 55.300 -0.078 0.000 1.124 329 M CB -0.096 32.492 32.600 -0.021 0.000 1.353 329 M HN -0.030 nan 8.290 nan 0.000 0.410 330 F N 1.030 121.104 119.950 0.208 0.000 2.171 330 F HA -0.197 4.330 4.527 0.000 0.000 0.300 330 F C 2.034 177.895 175.800 0.101 0.000 1.090 330 F CA 0.975 59.085 58.000 0.182 0.000 1.293 330 F CB -1.707 37.436 39.000 0.239 0.000 1.013 330 F HN 0.226 nan 8.300 nan 0.000 0.486 331 D N 0.480 120.979 120.400 0.166 0.000 2.092 331 D HA -0.167 4.473 4.640 0.000 0.000 0.193 331 D C 2.422 178.583 176.300 -0.231 0.000 0.994 331 D CA 1.698 55.675 54.000 -0.038 0.000 0.828 331 D CB -0.771 39.740 40.800 -0.481 0.000 0.963 331 D HN 0.219 nan 8.370 nan 0.000 0.450 332 A N 0.655 123.222 122.820 -0.422 0.000 1.940 332 A HA -0.261 4.059 4.320 0.000 0.000 0.219 332 A C 2.123 179.671 177.584 -0.061 0.000 1.176 332 A CA 1.710 53.533 52.037 -0.356 0.000 0.631 332 A CB -0.630 18.174 19.000 -0.327 0.000 0.814 332 A HN 0.272 nan 8.150 nan 0.000 0.446 333 Q N -0.913 118.909 119.800 0.037 0.000 2.083 333 Q HA -0.002 4.338 4.340 0.000 0.000 0.198 333 Q C 2.429 178.537 176.000 0.180 0.000 0.969 333 Q CA 1.205 57.101 55.803 0.155 0.000 0.838 333 Q CB -0.328 28.552 28.738 0.237 0.000 0.900 333 Q HN 0.677 nan 8.270 nan 0.000 0.436 334 A N 0.404 123.322 122.820 0.164 0.000 1.930 334 A HA -0.152 4.168 4.320 0.000 0.000 0.217 334 A C 1.706 179.264 177.584 -0.044 0.000 1.175 334 A CA 0.659 52.728 52.037 0.053 0.000 0.627 334 A CB -0.848 18.201 19.000 0.082 0.000 0.815 334 A HN 0.520 nan 8.150 nan 0.000 0.443 335 W N -1.369 119.828 121.300 -0.170 0.000 2.388 335 W HA -0.187 4.473 4.660 0.000 0.000 0.294 335 W C 2.169 178.594 176.519 -0.157 0.000 1.212 335 W CA 1.592 58.834 57.345 -0.171 0.000 1.271 335 W CB -0.418 29.003 29.460 -0.065 0.000 1.126 335 W HN 0.608 nan 8.180 nan 0.000 0.535 336 Y N 1.120 121.449 120.300 0.048 0.000 2.163 336 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 336 Y C 2.438 178.279 175.900 -0.097 0.000 1.136 336 Y CA 2.487 60.578 58.100 -0.014 0.000 1.147 336 Y CB -0.921 37.532 38.460 -0.012 0.000 0.987 336 Y HN -0.142 nan 8.280 nan 0.000 0.509 337 A N 1.407 124.072 122.820 -0.258 0.000 1.883 337 A HA -0.261 4.059 4.320 0.000 0.000 0.217 337 A C 2.271 179.419 177.584 -0.726 0.000 1.186 337 A CA 2.348 54.057 52.037 -0.547 0.000 0.624 337 A CB -0.868 17.864 19.000 -0.448 0.000 0.822 337 A HN 0.679 nan 8.150 nan 0.000 0.444 338 R N -0.310 119.782 120.500 -0.680 0.000 2.096 338 R HA -0.134 4.206 4.340 0.000 0.000 0.235 338 R C 1.257 177.207 176.300 -0.583 0.000 1.127 338 R CA 1.946 57.522 56.100 -0.874 0.000 0.968 338 R CB -0.752 28.604 30.300 -1.573 0.000 0.861 338 R HN 0.308 nan 8.270 nan 0.000 0.440 339 D N 0.416 120.540 120.400 -0.461 0.000 2.144 339 D HA -0.137 4.503 4.640 0.000 0.000 0.200 339 D C 1.956 178.085 176.300 -0.285 0.000 0.978 339 D CA 1.451 55.270 54.000 -0.303 0.000 0.833 339 D CB -0.178 40.515 40.800 -0.179 0.000 0.961 339 D HN 0.193 nan 8.370 nan 0.000 0.470 340 V N 0.322 119.995 119.914 -0.402 0.000 2.307 340 V HA -0.196 3.924 4.120 0.000 0.000 0.245 340 V C 2.112 178.080 176.094 -0.210 0.000 1.045 340 V CA 1.241 63.398 62.300 -0.238 0.000 1.024 340 V CB -0.480 31.266 31.823 -0.128 0.000 0.651 340 V HN 0.136 nan 8.190 nan 0.000 0.449 341 I N -0.125 120.202 120.570 -0.405 0.000 2.208 341 I HA -0.272 3.898 4.170 0.000 0.000 0.245 341 I C 2.585 178.517 176.117 -0.307 0.000 1.097 341 I CA 2.374 63.339 61.300 -0.558 0.000 1.363 341 I CB -0.229 37.386 38.000 -0.641 0.000 1.051 341 I HN 0.315 nan 8.210 nan 0.000 0.413 342 M N -0.162 119.321 119.600 -0.196 0.000 2.659 342 M HA 0.097 4.577 4.480 0.000 0.000 0.243 342 M C 1.413 177.681 176.300 -0.053 0.000 1.111 342 M CA 0.839 56.084 55.300 -0.092 0.000 1.070 342 M CB 0.089 32.635 32.600 -0.090 0.000 1.525 342 M HN 0.480 nan 8.290 nan 0.000 0.517 343 G N 0.938 109.707 108.800 -0.052 0.000 2.143 343 G HA2 -0.290 3.670 3.960 0.000 0.000 0.249 343 G HA3 -0.290 3.670 3.960 0.000 0.000 0.249 343 G C 0.908 175.806 174.900 -0.003 0.000 0.981 343 G CA 0.437 45.536 45.100 -0.002 0.000 0.665 343 G HN 0.471 nan 8.290 nan 0.000 0.528 344 R N -0.774 119.708 120.500 -0.031 0.000 2.153 344 R HA 0.306 4.646 4.340 0.000 0.000 0.218 344 R C 0.984 177.291 176.300 0.011 0.000 1.072 344 R CA 0.782 56.873 56.100 -0.014 0.000 0.990 344 R CB 0.122 30.402 30.300 -0.033 0.000 0.889 344 R HN 0.424 nan 8.270 nan 0.000 0.452 345 L N 2.333 123.557 121.223 0.002 0.000 2.495 345 L HA 0.366 4.706 4.340 0.000 0.000 0.248 345 L C -2.380 174.538 176.870 0.081 0.000 1.229 345 L CA -2.167 52.705 54.840 0.054 0.000 0.942 345 L CB 1.401 43.492 42.059 0.053 0.000 1.242 345 L HN -0.155 nan 8.230 nan 0.000 0.484 346 P HA 0.016 nan 4.420 nan 0.000 0.267 346 P C -0.473 176.906 177.300 0.132 0.000 1.200 346 P CA -0.342 62.816 63.100 0.096 0.000 0.772 346 P CB 0.574 32.321 31.700 0.078 0.000 0.855 347 L N 4.586 125.883 121.223 0.125 0.000 2.395 347 L HA 0.402 4.742 4.340 0.000 0.000 0.269 347 L C -1.381 175.507 176.870 0.030 0.000 1.133 347 L CA -1.765 53.143 54.840 0.112 0.000 0.812 347 L CB -0.839 41.275 42.059 0.091 0.000 1.125 347 L HN 0.422 nan 8.230 nan 0.000 0.452 348 P HA 0.238 nan 4.420 nan 0.000 0.279 348 P C -0.621 176.618 177.300 -0.101 0.000 1.282 348 P CA -0.546 62.514 63.100 -0.067 0.000 0.788 348 P CB 0.336 31.982 31.700 -0.090 0.000 1.139 349 S N -0.939 114.720 115.700 -0.069 0.000 2.589 349 S HA 0.040 4.510 4.470 0.000 0.000 0.265 349 S C 1.295 175.834 174.600 -0.101 0.000 1.342 349 S CA -0.240 57.922 58.200 -0.064 0.000 1.005 349 S CB 0.527 63.706 63.200 -0.036 0.000 0.909 349 S HN 0.559 nan 8.310 nan 0.000 0.555 350 K N 0.923 121.273 120.400 -0.084 0.000 2.103 350 K HA -0.186 4.134 4.320 0.000 0.000 0.207 350 K C 2.001 178.555 176.600 -0.077 0.000 1.048 350 K CA 1.878 58.108 56.287 -0.095 0.000 0.930 350 K CB -0.284 32.169 32.500 -0.079 0.000 0.716 350 K HN 0.794 nan 8.250 nan 0.000 0.444 351 E N 0.281 120.449 120.200 -0.052 0.000 2.085 351 E HA -0.211 4.139 4.350 0.000 0.000 0.194 351 E C 1.944 178.531 176.600 -0.022 0.000 0.994 351 E CA 1.596 57.978 56.400 -0.030 0.000 0.801 351 E CB 0.035 29.724 29.700 -0.019 0.000 0.743 351 E HN 0.436 nan 8.360 nan 0.000 0.453 352 E N 0.155 120.332 120.200 -0.037 0.000 2.106 352 E HA -0.141 4.209 4.350 0.000 0.000 0.192 352 E C 2.135 178.720 176.600 -0.025 0.000 0.984 352 E CA 0.811 57.199 56.400 -0.020 0.000 0.806 352 E CB -0.012 29.672 29.700 -0.027 0.000 0.750 352 E HN 0.264 nan 8.360 nan 0.000 0.458 353 M N 0.580 120.090 119.600 -0.150 0.000 2.065 353 M HA -0.199 4.281 4.480 0.000 0.000 0.259 353 M C 2.247 178.608 176.300 0.103 0.000 1.069 353 M CA 1.434 56.624 55.300 -0.184 0.000 1.110 353 M CB -0.241 32.150 32.600 -0.348 0.000 1.328 353 M HN -0.123 nan 8.290 nan 0.000 0.405 354 K N 0.646 121.070 120.400 0.040 0.000 2.032 354 K HA -0.105 4.215 4.320 0.000 0.000 0.209 354 K C 1.969 178.634 176.600 0.108 0.000 1.048 354 K CA 1.883 58.212 56.287 0.069 0.000 0.927 354 K CB -0.663 31.846 32.500 0.015 0.000 0.712 354 K HN 0.358 nan 8.250 nan 0.000 0.441 355 A N 0.521 123.393 122.820 0.086 0.000 1.902 355 A HA -0.229 4.091 4.320 0.000 0.000 0.217 355 A C 2.005 179.672 177.584 0.138 0.000 1.181 355 A CA 2.189 54.279 52.037 0.087 0.000 0.623 355 A CB -0.803 18.231 19.000 0.057 0.000 0.818 355 A HN 0.467 nan 8.150 nan 0.000 0.443 356 D N -0.794 119.735 120.400 0.214 0.000 2.117 356 D HA -0.093 4.547 4.640 0.000 0.000 0.198 356 D C 2.079 178.614 176.300 0.393 0.000 0.982 356 D CA 1.560 55.750 54.000 0.318 0.000 0.828 356 D CB 0.054 41.140 40.800 0.476 0.000 0.967 356 D HN 0.348 nan 8.370 nan 0.000 0.464 357 S N -0.432 115.515 115.700 0.412 0.000 2.383 357 S HA -0.153 4.317 4.470 0.000 0.000 0.227 357 S C 1.842 176.658 174.600 0.360 0.000 1.026 357 S CA 0.906 59.412 58.200 0.510 0.000 0.981 357 S CB -0.303 63.192 63.200 0.492 0.000 0.818 357 S HN 0.388 nan 8.310 nan 0.000 0.472 358 M N 1.689 121.421 119.600 0.219 0.000 2.086 358 M HA -0.113 4.367 4.480 0.000 0.000 0.261 358 M C 2.149 178.477 176.300 0.047 0.000 1.067 358 M CA 1.659 57.035 55.300 0.128 0.000 1.116 358 M CB -0.386 32.264 32.600 0.083 0.000 1.348 358 M HN 0.333 nan 8.290 nan 0.000 0.407 359 A N -0.212 122.616 122.820 0.012 0.000 1.908 359 A HA -0.215 4.105 4.320 0.000 0.000 0.218 359 A C 1.671 179.099 177.584 -0.260 0.000 1.181 359 A CA 1.771 53.734 52.037 -0.124 0.000 0.627 359 A CB -1.496 17.406 19.000 -0.164 0.000 0.818 359 A HN 0.824 nan 8.150 nan 0.000 0.445 360 W N -0.502 120.574 121.300 -0.374 0.000 2.388 360 W HA -0.087 4.573 4.660 0.000 0.000 0.294 360 W C 2.467 178.641 176.519 -0.574 0.000 1.212 360 W CA 1.522 58.428 57.345 -0.732 0.000 1.271 360 W CB -0.135 28.258 29.460 -1.778 0.000 1.126 360 W HN 0.342 nan 8.180 nan 0.000 0.535 361 R N 1.204 121.605 120.500 -0.166 0.000 2.066 361 R HA -0.136 4.204 4.340 0.000 0.000 0.232 361 R C 1.691 177.997 176.300 0.009 0.000 1.131 361 R CA 2.075 58.219 56.100 0.073 0.000 0.955 361 R CB -0.841 29.598 30.300 0.231 0.000 0.851 361 R HN 0.200 nan 8.270 nan 0.000 0.432 362 E N -0.010 120.173 120.200 -0.028 0.000 2.070 362 E HA -0.254 4.096 4.350 0.000 0.000 0.197 362 E C 1.818 178.369 176.600 -0.080 0.000 1.004 362 E CA 1.707 58.077 56.400 -0.050 0.000 0.805 362 E CB -0.123 29.541 29.700 -0.061 0.000 0.744 362 E HN 0.127 nan 8.360 nan 0.000 0.451 363 K N 1.380 121.715 120.400 -0.109 0.000 2.057 363 K HA -0.195 4.125 4.320 0.000 0.000 0.207 363 K C 1.973 178.476 176.600 -0.163 0.000 1.049 363 K CA 1.522 57.749 56.287 -0.099 0.000 0.931 363 K CB -0.100 32.357 32.500 -0.072 0.000 0.714 363 K HN 0.053 nan 8.250 nan 0.000 0.440 364 E N 0.347 120.414 120.200 -0.222 0.000 2.097 364 E HA -0.214 4.136 4.350 0.000 0.000 0.196 364 E C 1.793 178.258 176.600 -0.226 0.000 1.000 364 E CA 1.444 57.581 56.400 -0.439 0.000 0.804 364 E CB -0.122 29.453 29.700 -0.209 0.000 0.740 364 E HN 0.386 nan 8.360 nan 0.000 0.454 365 L N 0.241 121.399 121.223 -0.109 0.000 2.362 365 L HA -0.098 4.242 4.340 0.000 0.000 0.219 365 L C 2.475 179.301 176.870 -0.073 0.000 1.134 365 L CA 0.957 55.759 54.840 -0.063 0.000 0.807 365 L CB -0.216 41.825 42.059 -0.029 0.000 0.927 365 L HN 0.102 nan 8.230 nan 0.000 0.447 366 T N -0.055 114.441 114.554 -0.097 0.000 3.035 366 T HA 0.027 4.377 4.350 0.000 0.000 0.268 366 T C 0.693 175.335 174.700 -0.096 0.000 1.109 366 T CA 0.262 62.309 62.100 -0.088 0.000 1.119 366 T CB -0.061 68.752 68.868 -0.092 0.000 0.900 366 T HN -0.134 nan 8.240 nan 0.000 0.503 367 L N 1.352 122.497 121.223 -0.129 0.000 2.367 367 L HA 0.209 4.549 4.340 0.000 0.000 0.275 367 L C 1.035 177.855 176.870 -0.084 0.000 1.129 367 L CA 0.376 55.138 54.840 -0.131 0.000 0.839 367 L CB 1.024 42.967 42.059 -0.193 0.000 1.133 367 L HN -0.043 nan 8.230 nan 0.000 0.453 368 V N 0.176 120.043 119.914 -0.079 0.000 3.054 368 V HA 0.109 4.229 4.120 0.000 0.000 0.227 368 V C 0.885 176.950 176.094 -0.049 0.000 1.252 368 V CA 0.793 63.063 62.300 -0.051 0.000 1.279 368 V CB 0.571 32.366 31.823 -0.048 0.000 1.118 368 V HN 0.868 nan 8.190 nan 0.000 0.504 369 T N -1.025 113.479 114.554 -0.083 0.000 2.882 369 T HA 0.564 4.914 4.350 0.000 0.000 0.287 369 T C 1.310 175.923 174.700 -0.144 0.000 1.014 369 T CA 0.239 62.285 62.100 -0.089 0.000 1.049 369 T CB 1.696 70.500 68.868 -0.106 0.000 1.001 369 T HN 0.338 nan 8.240 nan 0.000 0.525 370 A N 0.520 123.287 122.820 -0.088 0.000 1.917 370 A HA -0.154 4.166 4.320 0.000 0.000 0.219 370 A C 2.288 179.465 177.584 -0.679 0.000 1.182 370 A CA 2.138 54.072 52.037 -0.171 0.000 0.633 370 A CB -1.232 17.890 19.000 0.203 0.000 0.819 370 A HN 1.058 nan 8.150 nan 0.000 0.448 371 E N -0.276 119.575 120.200 -0.581 0.000 2.058 371 E HA -0.249 4.101 4.350 0.000 0.000 0.194 371 E C 1.920 178.012 176.600 -0.847 0.000 0.997 371 E CA 1.476 57.299 56.400 -0.961 0.000 0.801 371 E CB -0.185 29.308 29.700 -0.346 0.000 0.746 371 E HN 0.746 nan 8.360 nan 0.000 0.450 372 E N -0.189 119.733 120.200 -0.463 0.000 2.118 372 E HA -0.224 4.126 4.350 0.000 0.000 0.195 372 E C 2.109 178.513 176.600 -0.326 0.000 0.992 372 E CA 1.490 57.706 56.400 -0.306 0.000 0.804 372 E CB -0.045 29.538 29.700 -0.196 0.000 0.741 372 E HN 0.385 nan 8.360 nan 0.000 0.458 373 M N -0.246 119.061 119.600 -0.488 0.000 2.098 373 M HA -0.137 4.343 4.480 0.000 0.000 0.262 373 M C 2.336 178.292 176.300 -0.573 0.000 1.072 373 M CA 1.419 56.434 55.300 -0.475 0.000 1.133 373 M CB -0.360 31.950 32.600 -0.484 0.000 1.344 373 M HN 0.259 nan 8.290 nan 0.000 0.414 374 Y N -0.856 118.907 120.300 -0.894 0.000 2.352 374 Y HA -0.002 4.548 4.550 0.000 0.000 0.292 374 Y C 2.097 177.958 175.900 -0.065 0.000 1.136 374 Y CA 1.187 58.925 58.100 -0.603 0.000 1.227 374 Y CB -2.068 35.842 38.460 -0.918 0.000 0.991 374 Y HN 0.060 nan 8.280 nan 0.000 0.545 375 T N 0.306 114.805 114.554 -0.092 0.000 2.812 375 T HA -0.201 4.149 4.350 0.000 0.000 0.264 375 T C 1.486 176.265 174.700 0.131 0.000 1.042 375 T CA 1.596 63.753 62.100 0.096 0.000 1.140 375 T CB -0.715 68.134 68.868 -0.032 0.000 0.870 375 T HN 0.591 nan 8.240 nan 0.000 0.445 376 Y N 1.752 122.039 120.300 -0.021 0.000 2.165 376 Y HA -0.227 4.323 4.550 0.000 0.000 0.286 376 Y C 2.696 178.706 175.900 0.183 0.000 1.155 376 Y CA 1.819 59.960 58.100 0.068 0.000 1.164 376 Y CB -0.261 38.220 38.460 0.035 0.000 0.978 376 Y HN 0.170 nan 8.280 nan 0.000 0.513 377 Q N -0.389 119.591 119.800 0.300 0.000 2.119 377 Q HA -0.094 4.246 4.340 0.000 0.000 0.201 377 Q C 2.423 178.428 176.000 0.008 0.000 0.972 377 Q CA 1.496 57.456 55.803 0.261 0.000 0.847 377 Q CB -0.552 28.432 28.738 0.410 0.000 0.903 377 Q HN 0.627 nan 8.270 nan 0.000 0.433 378 G N 0.512 109.303 108.800 -0.014 0.000 2.418 378 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 378 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 378 G C 0.960 175.789 174.900 -0.117 0.000 1.158 378 G CA 1.032 46.016 45.100 -0.193 0.000 0.771 378 G HN 0.355 nan 8.290 nan 0.000 0.545 379 D N -0.513 119.881 120.400 -0.009 0.000 2.117 379 D HA -0.131 4.509 4.640 0.000 0.000 0.197 379 D C 1.942 178.306 176.300 0.105 0.000 0.987 379 D CA 0.840 54.856 54.000 0.026 0.000 0.829 379 D CB -0.358 40.455 40.800 0.020 0.000 0.961 379 D HN 0.354 nan 8.370 nan 0.000 0.460 380 Y N 1.579 121.826 120.300 -0.088 0.000 2.097 380 Y HA -0.193 4.357 4.550 0.000 0.000 0.282 380 Y C 2.183 177.934 175.900 -0.248 0.000 1.152 380 Y CA 1.238 59.164 58.100 -0.290 0.000 1.136 380 Y CB -0.639 37.623 38.460 -0.329 0.000 0.975 380 Y HN -0.085 nan 8.280 nan 0.000 0.498 381 I N 0.006 120.324 120.570 -0.419 0.000 2.226 381 I HA -0.300 3.870 4.170 0.000 0.000 0.245 381 I C 2.490 178.383 176.117 -0.374 0.000 1.100 381 I CA 1.631 62.629 61.300 -0.504 0.000 1.374 381 I CB -0.509 37.237 38.000 -0.422 0.000 1.057 381 I HN 0.243 nan 8.210 nan 0.000 0.413 382 Q N 1.485 121.114 119.800 -0.286 0.000 2.045 382 Q HA -0.283 4.057 4.340 0.000 0.000 0.206 382 Q C 2.001 177.901 176.000 -0.167 0.000 0.991 382 Q CA 2.145 57.816 55.803 -0.220 0.000 0.851 382 Q CB -0.488 28.159 28.738 -0.151 0.000 0.911 382 Q HN 0.424 nan 8.270 nan 0.000 0.418 383 N N -0.454 118.163 118.700 -0.138 0.000 2.104 383 N HA -0.172 4.569 4.740 0.000 0.000 0.190 383 N C 1.765 177.157 175.510 -0.196 0.000 1.024 383 N CA 1.632 54.618 53.050 -0.106 0.000 0.853 383 N CB -0.154 38.331 38.487 -0.004 0.000 1.008 383 N HN 0.369 nan 8.380 nan 0.000 0.424 384 L N 1.295 122.311 121.223 -0.344 0.000 2.027 384 L HA -0.135 4.206 4.340 0.000 0.000 0.206 384 L C 2.587 179.372 176.870 -0.143 0.000 1.074 384 L CA 1.131 55.775 54.840 -0.327 0.000 0.745 384 L CB -0.591 41.179 42.059 -0.481 0.000 0.898 384 L HN 0.257 nan 8.230 nan 0.000 0.433 385 I N -2.933 117.553 120.570 -0.140 0.000 2.614 385 I HA -0.174 3.996 4.170 0.000 0.000 0.258 385 I C 1.510 177.626 176.117 -0.001 0.000 1.189 385 I CA 1.257 62.540 61.300 -0.028 0.000 1.462 385 I CB -0.480 37.536 38.000 0.028 0.000 1.092 385 I HN 0.138 nan 8.210 nan 0.000 0.442 386 D N 1.508 121.887 120.400 -0.035 0.000 2.264 386 D HA -0.055 4.585 4.640 0.000 0.000 0.208 386 D C 2.125 178.442 176.300 0.028 0.000 0.966 386 D CA 1.280 55.275 54.000 -0.009 0.000 0.864 386 D CB -0.032 40.755 40.800 -0.021 0.000 0.933 386 D HN 0.509 nan 8.370 nan 0.000 0.499 387 M N -0.233 119.395 119.600 0.046 0.000 2.509 387 M HA 0.047 4.527 4.480 0.000 0.000 0.250 387 M C 0.789 177.166 176.300 0.129 0.000 1.132 387 M CA 0.410 55.769 55.300 0.098 0.000 1.080 387 M CB 0.349 33.034 32.600 0.141 0.000 1.408 387 M HN -0.069 nan 8.290 nan 0.000 0.484 388 T N -3.365 111.271 114.554 0.136 0.000 2.831 388 T HA 0.262 4.612 4.350 0.000 0.000 0.287 388 T C 0.104 174.906 174.700 0.171 0.000 1.070 388 T CA -0.755 61.456 62.100 0.185 0.000 1.010 388 T CB 1.581 70.629 68.868 0.300 0.000 1.264 388 T HN 0.160 nan 8.240 nan 0.000 0.532 389 D N -0.684 119.852 120.400 0.226 0.000 2.324 389 D HA 0.001 4.641 4.640 0.000 0.000 0.235 389 D C 0.203 176.581 176.300 0.131 0.000 1.095 389 D CA -0.386 53.718 54.000 0.174 0.000 0.871 389 D CB -0.880 40.022 40.800 0.169 0.000 0.906 389 D HN 0.552 nan 8.370 nan 0.000 0.522 390 Y N 1.888 122.118 120.300 -0.118 0.000 2.610 390 Y HA 0.196 4.746 4.550 0.000 0.000 0.332 390 Y C -2.047 173.724 175.900 -0.214 0.000 1.201 390 Y CA -1.911 55.864 58.100 -0.541 0.000 1.465 390 Y CB 0.363 38.314 38.460 -0.849 0.000 1.283 390 Y HN -0.111 nan 8.280 nan 0.000 0.563 391 P HA 0.055 nan 4.420 nan 0.000 0.267 391 P C -1.121 176.132 177.300 -0.078 0.000 1.205 391 P CA -0.076 62.831 63.100 -0.322 0.000 0.765 391 P CB 0.578 32.053 31.700 -0.375 0.000 0.828 392 S N 3.159 118.860 115.700 0.003 0.000 2.565 392 S HA 0.657 5.127 4.470 0.000 0.000 0.276 392 S C -0.224 174.445 174.600 0.116 0.000 1.326 392 S CA -0.390 57.828 58.200 0.031 0.000 1.045 392 S CB -0.215 62.964 63.200 -0.035 0.000 0.918 392 S HN 0.390 nan 8.310 nan 0.000 0.505 393 F N -1.126 118.826 119.950 0.004 0.000 2.640 393 F HA 0.625 5.152 4.527 0.000 0.000 0.324 393 F C -0.540 175.284 175.800 0.039 0.000 1.077 393 F CA -1.602 56.408 58.000 0.016 0.000 0.965 393 F CB 0.546 39.566 39.000 0.034 0.000 1.351 393 F HN 0.419 nan 8.300 nan 0.000 0.487 394 D N 1.681 122.179 120.400 0.164 0.000 2.416 394 D HA 0.234 4.874 4.640 0.000 0.000 0.240 394 D C 1.048 177.386 176.300 0.063 0.000 1.250 394 D CA 0.376 54.412 54.000 0.060 0.000 0.967 394 D CB 0.296 41.156 40.800 0.100 0.000 1.059 394 D HN 0.639 nan 8.370 nan 0.000 0.512 395 I N 4.517 125.025 120.570 -0.104 0.000 2.202 395 I HA -0.133 4.037 4.170 0.000 0.000 0.242 395 I C -0.734 175.467 176.117 0.141 0.000 1.091 395 I CA 0.480 61.781 61.300 0.001 0.000 1.368 395 I CB -0.734 37.159 38.000 -0.177 0.000 1.058 395 I HN 0.318 nan 8.210 nan 0.000 0.410 396 P HA -0.213 nan 4.420 nan 0.000 0.216 396 P C 1.387 178.759 177.300 0.121 0.000 1.153 396 P CA 1.905 65.070 63.100 0.108 0.000 0.858 396 P CB -0.031 31.707 31.700 0.063 0.000 0.789 397 A N -1.342 121.539 122.820 0.102 0.000 2.014 397 A HA -0.122 4.198 4.320 0.000 0.000 0.218 397 A C 2.140 179.775 177.584 0.085 0.000 1.163 397 A CA 1.980 54.072 52.037 0.091 0.000 0.652 397 A CB -1.726 17.323 19.000 0.081 0.000 0.808 397 A HN 0.156 nan 8.150 nan 0.000 0.449 398 T N 0.985 115.618 114.554 0.132 0.000 2.737 398 T HA -0.134 4.216 4.350 0.000 0.000 0.265 398 T C 1.819 176.552 174.700 0.055 0.000 1.038 398 T CA 1.426 63.572 62.100 0.075 0.000 1.144 398 T CB -0.409 68.625 68.868 0.277 0.000 0.866 398 T HN 0.501 nan 8.240 nan 0.000 0.434 399 N N 1.278 120.134 118.700 0.259 0.000 2.094 399 N HA -0.094 4.646 4.740 0.000 0.000 0.191 399 N C 1.807 177.429 175.510 0.186 0.000 1.023 399 N CA 1.006 54.254 53.050 0.331 0.000 0.857 399 N CB -0.210 38.529 38.487 0.420 0.000 1.013 399 N HN 0.213 nan 8.380 nan 0.000 0.426 400 K N 0.419 120.902 120.400 0.139 0.000 2.148 400 K HA 0.052 4.372 4.320 0.000 0.000 0.204 400 K C 1.958 178.583 176.600 0.040 0.000 1.050 400 K CA 0.787 57.137 56.287 0.105 0.000 0.942 400 K CB -0.890 31.664 32.500 0.090 0.000 0.724 400 K HN 0.262 nan 8.250 nan 0.000 0.446 401 T N 0.967 115.487 114.554 -0.058 0.000 2.777 401 T HA -0.052 4.298 4.350 0.000 0.000 0.266 401 T C 1.692 176.223 174.700 -0.280 0.000 1.040 401 T CA 0.938 62.922 62.100 -0.194 0.000 1.141 401 T CB -0.283 68.382 68.868 -0.339 0.000 0.868 401 T HN 0.020 nan 8.240 nan 0.000 0.444 402 F N 1.002 120.759 119.950 -0.322 0.000 2.126 402 F HA -0.000 4.527 4.527 0.000 0.000 0.299 402 F C 2.113 177.892 175.800 -0.034 0.000 1.096 402 F CA 0.382 58.163 58.000 -0.364 0.000 1.255 402 F CB -0.855 37.452 39.000 -1.156 0.000 0.997 402 F HN 0.055 nan 8.300 nan 0.000 0.479 403 L N 0.480 121.791 121.223 0.145 0.000 2.012 403 L HA -0.231 4.109 4.340 0.000 0.000 0.210 403 L C 2.171 179.124 176.870 0.139 0.000 1.073 403 L CA 1.910 56.893 54.840 0.239 0.000 0.748 403 L CB -0.822 41.367 42.059 0.216 0.000 0.891 403 L HN 0.180 nan 8.230 nan 0.000 0.431 404 E N -1.476 118.774 120.200 0.084 0.000 2.085 404 E HA -0.304 4.046 4.350 0.000 0.000 0.194 404 E C 1.868 178.414 176.600 -0.091 0.000 0.994 404 E CA 1.638 58.023 56.400 -0.026 0.000 0.801 404 E CB -0.560 29.227 29.700 0.144 0.000 0.743 404 E HN 0.731 nan 8.360 nan 0.000 0.453 405 W N 2.421 123.687 121.300 -0.055 0.000 2.335 405 W HA -0.190 4.470 4.660 0.000 0.000 0.311 405 W C 1.947 178.525 176.519 0.098 0.000 1.213 405 W CA 1.252 58.657 57.345 0.100 0.000 1.274 405 W CB -0.013 29.450 29.460 0.004 0.000 1.148 405 W HN -0.211 nan 8.180 nan 0.000 0.498 406 K N -0.288 120.055 120.400 -0.094 0.000 2.063 406 K HA -0.268 4.052 4.320 0.000 0.000 0.208 406 K C 2.156 178.637 176.600 -0.198 0.000 1.048 406 K CA 2.013 58.086 56.287 -0.356 0.000 0.928 406 K CB -1.272 31.249 32.500 0.035 0.000 0.713 406 K HN 0.502 nan 8.250 nan 0.000 0.442 407 H N -0.530 118.426 119.070 -0.190 0.000 2.389 407 H HA -0.082 4.474 4.556 0.000 0.000 0.299 407 H C 1.792 177.043 175.328 -0.129 0.000 1.081 407 H CA 1.471 57.423 56.048 -0.161 0.000 1.345 407 H CB 0.250 29.917 29.762 -0.157 0.000 1.393 407 H HN 0.434 nan 8.280 nan 0.000 0.520 408 H N 0.197 119.188 119.070 -0.133 0.000 2.387 408 H HA -0.079 4.477 4.556 0.000 0.000 0.299 408 H C 2.363 177.579 175.328 -0.187 0.000 1.090 408 H CA 1.014 56.935 56.048 -0.211 0.000 1.332 408 H CB 0.342 30.004 29.762 -0.166 0.000 1.386 408 H HN 0.275 nan 8.280 nan 0.000 0.516 409 K N 0.929 121.186 120.400 -0.238 0.000 2.057 409 K HA -0.123 4.197 4.320 0.000 0.000 0.207 409 K C 2.080 178.566 176.600 -0.189 0.000 1.049 409 K CA 1.080 57.099 56.287 -0.446 0.000 0.931 409 K CB 0.013 31.995 32.500 -0.864 0.000 0.714 409 K HN 0.224 nan 8.250 nan 0.000 0.440 410 K N 1.091 121.430 120.400 -0.102 0.000 2.057 410 K HA -0.174 4.146 4.320 0.000 0.000 0.207 410 K C 2.036 178.550 176.600 -0.143 0.000 1.049 410 K CA 1.472 57.716 56.287 -0.072 0.000 0.931 410 K CB -0.005 32.417 32.500 -0.130 0.000 0.714 410 K HN 0.227 nan 8.250 nan 0.000 0.440 411 E N 0.236 120.310 120.200 -0.210 0.000 2.051 411 E HA -0.128 4.222 4.350 0.000 0.000 0.192 411 E C 0.505 177.038 176.600 -0.112 0.000 0.991 411 E CA 0.741 57.034 56.400 -0.178 0.000 0.799 411 E CB 0.091 29.691 29.700 -0.167 0.000 0.748 411 E HN 0.081 nan 8.360 nan 0.000 0.449 412 N N -0.585 118.060 118.700 -0.092 0.000 2.752 412 N HA -0.005 4.735 4.740 0.000 0.000 0.268 412 N C -0.329 175.106 175.510 -0.125 0.000 1.190 412 N CA -0.174 52.812 53.050 -0.106 0.000 0.897 412 N CB 0.919 39.376 38.487 -0.051 0.000 1.515 412 N HN -0.052 nan 8.380 nan 0.000 0.567 413 I N 3.000 123.394 120.570 -0.294 0.000 2.530 413 I HA -0.044 4.126 4.170 0.000 0.000 0.257 413 I C 1.408 177.428 176.117 -0.162 0.000 1.179 413 I CA 1.418 62.472 61.300 -0.409 0.000 1.440 413 I CB 0.153 37.563 38.000 -0.983 0.000 1.087 413 I HN 0.604 nan 8.210 nan 0.000 0.440 414 M N -0.899 118.608 119.600 -0.155 0.000 2.502 414 M HA 0.150 4.630 4.480 0.000 0.000 0.243 414 M C 1.597 177.791 176.300 -0.178 0.000 1.130 414 M CA 0.975 56.193 55.300 -0.137 0.000 1.055 414 M CB -1.242 31.394 32.600 0.061 0.000 1.457 414 M HN 0.455 nan 8.290 nan 0.000 0.488 415 T N -3.521 110.955 114.554 -0.131 0.000 3.043 415 T HA 0.090 4.440 4.350 0.000 0.000 0.272 415 T C 1.331 175.970 174.700 -0.102 0.000 0.990 415 T CA -0.411 61.619 62.100 -0.116 0.000 0.897 415 T CB -0.756 68.091 68.868 -0.035 0.000 1.111 415 T HN 0.229 nan 8.240 nan 0.000 0.529 416 F N 2.636 122.497 119.950 -0.147 0.000 2.202 416 F HA 0.152 4.679 4.527 0.000 0.000 0.301 416 F C 2.007 177.712 175.800 -0.159 0.000 1.082 416 F CA 0.611 58.597 58.000 -0.023 0.000 1.313 416 F CB -0.563 38.374 39.000 -0.104 0.000 1.024 416 F HN -0.014 nan 8.300 nan 0.000 0.495 417 R N 0.532 120.305 120.500 -1.211 0.000 2.316 417 R HA -0.064 4.276 4.340 0.000 0.000 0.202 417 R C 0.602 176.719 176.300 -0.305 0.000 1.029 417 R CA 0.869 56.205 56.100 -1.273 0.000 1.018 417 R CB -0.495 29.063 30.300 -1.236 0.000 0.888 417 R HN 0.406 nan 8.270 nan 0.000 0.471 418 D N -0.509 119.781 120.400 -0.184 0.000 2.339 418 D HA 0.024 4.664 4.640 0.000 0.000 0.217 418 D C 0.278 176.469 176.300 -0.183 0.000 1.050 418 D CA 0.468 54.410 54.000 -0.096 0.000 0.856 418 D CB 0.225 40.931 40.800 -0.156 0.000 0.922 418 D HN 0.254 nan 8.370 nan 0.000 0.518 419 H N 0.059 119.125 119.070 -0.006 0.000 2.488 419 H HA 0.437 4.993 4.556 0.000 0.000 0.347 419 H C 0.238 175.489 175.328 -0.129 0.000 1.174 419 H CA -0.069 55.890 56.048 -0.148 0.000 1.307 419 H CB 1.515 31.031 29.762 -0.411 0.000 1.517 419 H HN -0.156 nan 8.280 nan 0.000 0.554 420 S N 0.847 116.377 115.700 -0.283 0.000 2.638 420 S HA 0.611 5.081 4.470 0.000 0.000 0.302 420 S C -1.205 172.975 174.600 -0.699 0.000 1.096 420 S CA -0.764 57.245 58.200 -0.318 0.000 0.953 420 S CB 1.430 64.558 63.200 -0.121 0.000 1.107 420 S HN 0.472 nan 8.310 nan 0.000 0.503 421 Y N -0.059 120.267 120.300 0.044 0.000 2.644 421 Y HA 0.547 5.097 4.550 0.000 0.000 0.338 421 Y C -0.015 175.876 175.900 -0.014 0.000 1.119 421 Y CA -1.456 56.660 58.100 0.027 0.000 1.060 421 Y CB 1.310 39.760 38.460 -0.017 0.000 1.294 421 Y HN 0.625 nan 8.280 nan 0.000 0.472 422 R N 0.099 120.693 120.500 0.157 0.000 2.368 422 R HA 0.613 4.953 4.340 0.000 0.000 0.302 422 R C -0.247 176.087 176.300 0.057 0.000 1.002 422 R CA -0.751 55.398 56.100 0.081 0.000 0.929 422 R CB 1.670 32.009 30.300 0.066 0.000 1.073 422 R HN 0.600 nan 8.270 nan 0.000 0.464 423 S N 3.118 118.843 115.700 0.042 0.000 2.544 423 S HA 0.006 4.476 4.470 0.000 0.000 0.290 423 S C 1.199 175.827 174.600 0.046 0.000 1.276 423 S CA -0.723 57.502 58.200 0.041 0.000 1.075 423 S CB 0.290 63.528 63.200 0.063 0.000 0.849 423 S HN 0.602 nan 8.310 nan 0.000 0.494 424 L N 5.082 126.331 121.223 0.044 0.000 2.554 424 L HA 0.068 4.409 4.340 0.000 0.000 0.226 424 L C 1.833 178.751 176.870 0.080 0.000 1.137 424 L CA 0.832 55.718 54.840 0.077 0.000 0.863 424 L CB -1.304 40.829 42.059 0.123 0.000 0.985 424 L HN 0.708 nan 8.230 nan 0.000 0.451 425 M N -0.703 118.926 119.600 0.048 0.000 2.447 425 M HA 0.044 4.524 4.480 0.000 0.000 0.266 425 M C 1.948 178.270 176.300 0.036 0.000 1.120 425 M CA 1.421 56.742 55.300 0.034 0.000 1.166 425 M CB -1.063 31.535 32.600 -0.003 0.000 1.349 425 M HN 0.375 nan 8.290 nan 0.000 0.463 426 T N -4.278 110.301 114.554 0.042 0.000 2.959 426 T HA 0.426 4.776 4.350 0.000 0.000 0.254 426 T C 1.466 176.189 174.700 0.038 0.000 1.003 426 T CA 0.803 62.926 62.100 0.038 0.000 0.950 426 T CB 0.504 69.397 68.868 0.042 0.000 1.090 426 T HN 0.486 nan 8.240 nan 0.000 0.503 427 G N 1.660 110.485 108.800 0.042 0.000 2.205 427 G HA2 -0.272 3.688 3.960 0.000 0.000 0.261 427 G HA3 -0.272 3.688 3.960 0.000 0.000 0.261 427 G C 0.243 175.165 174.900 0.037 0.000 0.980 427 G CA 0.294 45.418 45.100 0.040 0.000 0.632 427 G HN 0.756 nan 8.290 nan 0.000 0.533 428 T N 2.978 117.554 114.554 0.037 0.000 2.829 428 T HA 0.428 4.778 4.350 0.000 0.000 0.293 428 T C 0.764 175.480 174.700 0.026 0.000 0.970 428 T CA 0.126 62.244 62.100 0.031 0.000 1.168 428 T CB 0.882 69.770 68.868 0.034 0.000 0.911 428 T HN 0.204 nan 8.240 nan 0.000 0.535 429 M N 3.402 123.014 119.600 0.021 0.000 2.217 429 M HA 0.315 4.795 4.480 0.000 0.000 0.352 429 M C 0.519 176.818 176.300 -0.001 0.000 1.376 429 M CA -1.082 54.227 55.300 0.016 0.000 1.107 429 M CB -0.139 32.469 32.600 0.013 0.000 1.723 429 M HN 0.768 nan 8.290 nan 0.000 0.461 430 A N 8.775 131.589 122.820 -0.011 0.000 2.462 430 A HA 0.564 4.884 4.320 0.000 0.000 0.243 430 A C -2.213 175.351 177.584 -0.033 0.000 1.076 430 A CA -0.876 51.140 52.037 -0.036 0.000 0.773 430 A CB -0.639 18.329 19.000 -0.052 0.000 1.010 430 A HN 0.596 nan 8.150 nan 0.000 0.493 431 P HA 0.243 nan 4.420 nan 0.000 0.280 431 P C -0.616 176.669 177.300 -0.024 0.000 1.272 431 P CA -0.768 62.313 63.100 -0.031 0.000 0.819 431 P CB 0.699 32.378 31.700 -0.035 0.000 1.122 432 K N 0.773 121.159 120.400 -0.023 0.000 2.414 432 K HA -0.015 4.305 4.320 0.000 0.000 0.272 432 K C 0.201 176.806 176.600 0.009 0.000 0.993 432 K CA -0.019 56.264 56.287 -0.007 0.000 0.964 432 K CB -0.037 32.447 32.500 -0.027 0.000 0.925 432 K HN 0.528 nan 8.250 nan 0.000 0.487 433 H N 1.361 120.384 119.070 -0.078 0.000 2.603 433 H HA 0.025 4.581 4.556 0.000 0.000 0.370 433 H C 0.851 176.103 175.328 -0.127 0.000 1.225 433 H CA 0.495 56.437 56.048 -0.178 0.000 1.410 433 H CB 0.843 30.516 29.762 -0.148 0.000 1.495 433 H HN 0.751 nan 8.280 nan 0.000 0.602 434 H N -0.587 118.003 119.070 -0.800 0.000 2.524 434 H HA 0.173 4.729 4.556 0.000 0.000 0.282 434 H C -0.348 174.806 175.328 -0.289 0.000 1.016 434 H CA 0.693 56.455 56.048 -0.476 0.000 1.270 434 H CB 0.016 29.503 29.762 -0.459 0.000 1.394 434 H HN 0.311 nan 8.280 nan 0.000 0.568 435 T N 1.571 116.006 114.554 -0.199 0.000 2.971 435 T HA 0.342 4.692 4.350 0.000 0.000 0.304 435 T C -2.911 171.892 174.700 0.172 0.000 1.038 435 T CA -1.544 60.606 62.100 0.084 0.000 1.007 435 T CB 2.376 71.368 68.868 0.208 0.000 1.055 435 T HN -0.045 nan 8.240 nan 0.000 0.451 436 P HA 0.071 nan 4.420 nan 0.000 0.268 436 P C 0.168 177.554 177.300 0.142 0.000 1.205 436 P CA -0.421 62.751 63.100 0.120 0.000 0.771 436 P CB 0.673 32.404 31.700 0.052 0.000 0.858 437 W N 4.626 125.889 121.300 -0.063 0.000 2.304 437 W HA -0.265 4.395 4.660 0.000 0.000 0.315 437 W C 1.728 178.091 176.519 -0.261 0.000 1.233 437 W CA 1.314 58.483 57.345 -0.294 0.000 1.261 437 W CB -0.699 28.453 29.460 -0.512 0.000 1.150 437 W HN 0.306 nan 8.180 nan 0.000 0.494 438 I N 1.081 121.603 120.570 -0.079 0.000 2.423 438 I HA -0.286 3.884 4.170 0.000 0.000 0.254 438 I C 1.482 177.349 176.117 -0.417 0.000 1.151 438 I CA 2.078 63.186 61.300 -0.321 0.000 1.421 438 I CB -0.493 37.512 38.000 0.010 0.000 1.079 438 I HN 0.012 nan 8.210 nan 0.000 0.431 439 D N 0.359 120.611 120.400 -0.247 0.000 2.379 439 D HA 0.228 4.868 4.640 0.000 0.000 0.208 439 D C 0.948 177.154 176.300 -0.157 0.000 1.065 439 D CA 0.426 54.310 54.000 -0.194 0.000 0.848 439 D CB 0.202 40.952 40.800 -0.084 0.000 0.949 439 D HN 0.334 nan 8.370 nan 0.000 0.509 440 A N 1.431 124.157 122.820 -0.157 0.000 2.990 440 A HA 0.152 4.472 4.320 0.000 0.000 0.282 440 A C 1.191 178.765 177.584 -0.016 0.000 1.688 440 A CA -0.227 51.849 52.037 0.064 0.000 1.391 440 A CB -0.348 18.895 19.000 0.404 0.000 1.112 440 A HN -0.020 nan 8.150 nan 0.000 0.588 441 L N 0.424 121.605 121.223 -0.071 0.000 2.109 441 L HA 0.002 4.342 4.340 0.000 0.000 0.207 441 L C 1.058 178.034 176.870 0.176 0.000 1.086 441 L CA 1.326 56.109 54.840 -0.094 0.000 0.760 441 L CB -0.504 41.464 42.059 -0.152 0.000 0.910 441 L HN 0.599 nan 8.230 nan 0.000 0.437 442 D N 0.210 120.741 120.400 0.218 0.000 2.325 442 D HA -0.009 4.631 4.640 0.000 0.000 0.251 442 D C 0.350 176.871 176.300 0.369 0.000 1.196 442 D CA -0.059 54.106 54.000 0.276 0.000 0.866 442 D CB 1.022 41.951 40.800 0.214 0.000 1.101 442 D HN 0.259 nan 8.370 nan 0.000 0.476 443 D N 1.023 121.665 120.400 0.403 0.000 2.340 443 D HA -0.056 4.584 4.640 0.000 0.000 0.217 443 D C 0.384 176.810 176.300 0.210 0.000 1.081 443 D CA -0.319 53.917 54.000 0.393 0.000 0.842 443 D CB -0.308 40.776 40.800 0.474 0.000 0.934 443 D HN 0.192 nan 8.370 nan 0.000 0.511 444 S N 0.396 116.217 115.700 0.203 0.000 2.585 444 S HA 0.082 4.552 4.470 0.000 0.000 0.273 444 S C 1.332 176.033 174.600 0.170 0.000 1.339 444 S CA -0.883 57.417 58.200 0.166 0.000 1.028 444 S CB 1.488 64.784 63.200 0.160 0.000 0.906 444 S HN 0.093 nan 8.310 nan 0.000 0.528 445 L N 1.104 122.429 121.223 0.170 0.000 2.046 445 L HA -0.063 4.277 4.340 0.000 0.000 0.208 445 L C 2.189 179.188 176.870 0.215 0.000 1.077 445 L CA 1.972 56.927 54.840 0.192 0.000 0.747 445 L CB -1.918 40.274 42.059 0.223 0.000 0.896 445 L HN 0.818 nan 8.230 nan 0.000 0.432 446 E N 0.740 121.050 120.200 0.184 0.000 2.038 446 E HA -0.190 4.160 4.350 0.000 0.000 0.195 446 E C 2.238 178.940 176.600 0.170 0.000 1.000 446 E CA 1.596 58.092 56.400 0.159 0.000 0.803 446 E CB -0.502 29.274 29.700 0.127 0.000 0.750 446 E HN 0.626 nan 8.360 nan 0.000 0.448 447 A N 0.677 123.613 122.820 0.192 0.000 1.940 447 A HA -0.227 4.093 4.320 0.000 0.000 0.219 447 A C 2.155 179.957 177.584 0.363 0.000 1.176 447 A CA 1.617 53.792 52.037 0.231 0.000 0.631 447 A CB -0.862 18.284 19.000 0.243 0.000 0.814 447 A HN 0.338 nan 8.150 nan 0.000 0.446 448 Y N 0.161 120.575 120.300 0.191 0.000 2.200 448 Y HA -0.056 4.494 4.550 0.000 0.000 0.290 448 Y C 1.874 177.892 175.900 0.197 0.000 1.137 448 Y CA 1.831 60.029 58.100 0.162 0.000 1.163 448 Y CB -0.102 38.292 38.460 -0.111 0.000 0.988 448 Y HN 0.206 nan 8.280 nan 0.000 0.518 449 L N -0.228 121.117 121.223 0.203 0.000 2.492 449 L HA 0.024 4.364 4.340 0.000 0.000 0.223 449 L C 1.430 178.340 176.870 0.068 0.000 1.132 449 L CA 0.360 55.255 54.840 0.092 0.000 0.850 449 L CB -0.556 41.584 42.059 0.136 0.000 0.966 449 L HN 0.167 nan 8.230 nan 0.000 0.454 450 S N -0.384 115.367 115.700 0.086 0.000 2.641 450 S HA 0.013 4.483 4.470 0.000 0.000 0.261 450 S C 0.797 175.364 174.600 -0.055 0.000 1.257 450 S CA -0.082 58.125 58.200 0.012 0.000 0.983 450 S CB 0.987 64.183 63.200 -0.006 0.000 0.990 450 S HN 0.322 nan 8.310 nan 0.000 0.572 451 D N -0.897 119.432 120.400 -0.117 0.000 2.350 451 D HA 0.138 4.778 4.640 0.000 0.000 0.213 451 D C 0.431 176.553 176.300 -0.296 0.000 1.031 451 D CA 0.258 54.172 54.000 -0.143 0.000 0.861 451 D CB -0.178 40.571 40.800 -0.087 0.000 0.926 451 D HN 0.444 nan 8.370 nan 0.000 0.520 452 K N 0.000 120.118 120.400 -0.471 0.000 2.780 452 K HA 0.000 4.320 4.320 0.000 0.000 0.191 452 K CA 0.000 55.996 56.287 -0.485 0.000 0.838 452 K CB 0.000 32.303 32.500 -0.328 0.000 1.064 452 K HN 0.000 nan 8.250 nan 0.000 0.543