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 1hh6_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYTSLGERVT ITcKASQDIN SFLTWFLQKP GKSPKTLIYR DATA SEQUENCE ANRLMIGVPS RFSGSGSGQT YSLTISSLEY EDMGIYYcLQ YDDFPLTFGA DATA SEQUENCE GTKLDLKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKEINVKWKI DATA SEQUENCE DGSERQNGVL DSWTEQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 54.014 54.000 0.023 0.000 0.868 1 D CB 0.000 40.819 40.800 0.031 0.000 0.688 2 I N 1.536 122.108 120.570 0.004 0.000 2.618 2 I HA 0.065 4.235 4.170 0.000 0.000 0.284 2 I C 0.764 176.885 176.117 0.007 0.000 1.146 2 I CA 0.312 61.610 61.300 -0.004 0.000 1.425 2 I CB 0.559 38.541 38.000 -0.029 0.000 1.383 2 I HN 0.097 nan 8.210 nan 0.000 0.562 3 K N 7.331 127.740 120.400 0.015 0.000 2.235 3 K HA 0.441 4.761 4.320 0.000 0.000 0.266 3 K C -1.018 175.599 176.600 0.028 0.000 0.980 3 K CA -0.776 55.528 56.287 0.029 0.000 0.849 3 K CB 0.919 33.440 32.500 0.034 0.000 1.098 3 K HN 0.439 nan 8.250 nan 0.000 0.445 4 M N 3.427 123.049 119.600 0.035 0.000 2.061 4 M HA 0.113 4.593 4.480 0.000 0.000 0.346 4 M C -0.103 176.234 176.300 0.062 0.000 1.112 4 M CA -0.306 55.015 55.300 0.034 0.000 1.021 4 M CB 0.720 33.327 32.600 0.011 0.000 1.530 4 M HN 0.576 nan 8.290 nan 0.000 0.437 5 T N 3.931 118.523 114.554 0.064 0.000 2.738 5 T HA 0.342 4.692 4.350 0.000 0.000 0.298 5 T C -0.390 174.365 174.700 0.091 0.000 0.962 5 T CA -0.307 61.836 62.100 0.072 0.000 0.972 5 T CB 0.463 69.367 68.868 0.060 0.000 0.928 5 T HN 0.735 nan 8.240 nan 0.000 0.474 6 Q N 3.588 123.448 119.800 0.101 0.000 2.245 6 Q HA 0.654 4.994 4.340 0.000 0.000 0.256 6 Q C -0.950 175.109 176.000 0.098 0.000 0.942 6 Q CA -0.673 55.208 55.803 0.129 0.000 0.896 6 Q CB 1.128 29.955 28.738 0.148 0.000 1.272 6 Q HN 0.829 nan 8.270 nan 0.000 0.442 7 S N 2.900 118.661 115.700 0.102 0.000 2.565 7 S HA 0.680 5.150 4.470 0.000 0.000 0.269 7 S C -2.925 171.697 174.600 0.035 0.000 1.153 7 S CA -1.218 57.017 58.200 0.059 0.000 0.835 7 S CB 1.880 65.114 63.200 0.057 0.000 1.122 7 S HN 0.565 nan 8.310 nan 0.000 0.462 8 P HA 0.259 nan 4.420 nan 0.000 0.277 8 P C 0.799 178.089 177.300 -0.016 0.000 1.271 8 P CA -0.380 62.726 63.100 0.009 0.000 0.795 8 P CB 0.974 32.683 31.700 0.014 0.000 1.101 9 S N -1.209 114.485 115.700 -0.009 0.000 2.458 9 S HA 0.079 4.549 4.470 0.000 0.000 0.223 9 S C 0.857 175.417 174.600 -0.067 0.000 1.019 9 S CA 0.311 58.495 58.200 -0.027 0.000 0.937 9 S CB -0.277 62.919 63.200 -0.008 0.000 0.788 9 S HN 0.413 nan 8.310 nan 0.000 0.511 10 S N 0.837 116.488 115.700 -0.082 0.000 2.557 10 S HA 0.710 5.180 4.470 0.000 0.000 0.291 10 S C -1.261 173.079 174.600 -0.433 0.000 1.116 10 S CA -0.608 57.499 58.200 -0.155 0.000 0.992 10 S CB 1.483 64.647 63.200 -0.060 0.000 1.028 10 S HN 0.477 nan 8.310 nan 0.000 0.484 11 M N 5.006 124.281 119.600 -0.542 0.000 2.134 11 M HA 0.505 4.985 4.480 0.000 0.000 0.310 11 M C -1.920 173.927 176.300 -0.756 0.000 0.966 11 M CA -0.543 54.213 55.300 -0.906 0.000 0.922 11 M CB 0.746 33.088 32.600 -0.430 0.000 1.537 11 M HN 0.573 nan 8.290 nan 0.000 0.424 12 Y N 2.712 123.045 120.300 0.055 0.000 2.504 12 Y HA 0.743 5.293 4.550 0.000 0.000 0.339 12 Y C 0.123 176.067 175.900 0.072 0.000 0.974 12 Y CA -1.175 56.988 58.100 0.105 0.000 1.232 12 Y CB -0.618 37.908 38.460 0.111 0.000 1.108 12 Y HN 0.680 nan 8.280 nan 0.000 0.509 13 T N -0.806 113.821 114.554 0.122 0.000 2.864 13 T HA 0.846 5.196 4.350 0.000 0.000 0.289 13 T C -0.481 174.263 174.700 0.073 0.000 1.082 13 T CA -1.035 61.117 62.100 0.087 0.000 1.009 13 T CB 1.706 70.576 68.868 0.004 0.000 1.234 13 T HN 0.407 nan 8.240 nan 0.000 0.526 14 S N 0.375 116.102 115.700 0.045 0.000 2.536 14 S HA 0.590 5.060 4.470 0.000 0.000 0.298 14 S C -0.134 174.476 174.600 0.017 0.000 1.083 14 S CA -0.947 57.272 58.200 0.032 0.000 0.995 14 S CB 0.926 64.142 63.200 0.027 0.000 1.058 14 S HN 0.692 nan 8.310 nan 0.000 0.488 15 L N 2.018 123.256 121.223 0.025 0.000 2.485 15 L HA 0.329 4.669 4.340 0.000 0.000 0.275 15 L C 1.595 178.465 176.870 0.000 0.000 1.207 15 L CA 0.714 55.567 54.840 0.021 0.000 0.855 15 L CB -0.249 41.838 42.059 0.047 0.000 1.114 15 L HN 1.123 nan 8.230 nan 0.000 0.485 16 G N 1.344 110.135 108.800 -0.016 0.000 2.267 16 G HA2 -0.297 3.663 3.960 0.000 0.000 0.257 16 G HA3 -0.297 3.663 3.960 0.000 0.000 0.257 16 G C 0.326 175.201 174.900 -0.041 0.000 0.998 16 G CA 0.358 45.441 45.100 -0.029 0.000 0.620 16 G HN 0.691 nan 8.290 nan 0.000 0.529 17 E N 0.643 120.821 120.200 -0.037 0.000 2.392 17 E HA 0.397 4.747 4.350 0.000 0.000 0.259 17 E C 0.602 177.158 176.600 -0.073 0.000 1.108 17 E CA -0.719 55.656 56.400 -0.041 0.000 0.916 17 E CB 0.351 30.038 29.700 -0.022 0.000 0.989 17 E HN 0.384 nan 8.360 nan 0.000 0.432 18 R N 2.868 123.324 120.500 -0.073 0.000 2.254 18 R HA 0.307 4.647 4.340 0.000 0.000 0.318 18 R C -1.485 174.749 176.300 -0.111 0.000 1.031 18 R CA -0.477 55.562 56.100 -0.102 0.000 0.905 18 R CB 0.949 31.200 30.300 -0.083 0.000 1.050 18 R HN 0.297 nan 8.270 nan 0.000 0.456 19 V N 3.715 123.532 119.914 -0.162 0.000 2.495 19 V HA 0.364 4.484 4.120 0.000 0.000 0.298 19 V C -0.403 175.561 176.094 -0.217 0.000 1.031 19 V CA -0.539 61.650 62.300 -0.185 0.000 0.871 19 V CB 2.225 33.905 31.823 -0.238 0.000 0.988 19 V HN 0.837 nan 8.190 nan 0.000 0.432 20 T N 6.268 120.712 114.554 -0.184 0.000 2.840 20 T HA 0.669 5.019 4.350 0.000 0.000 0.287 20 T C -0.506 174.076 174.700 -0.197 0.000 0.991 20 T CA -0.143 61.843 62.100 -0.190 0.000 0.964 20 T CB 0.934 69.732 68.868 -0.117 0.000 0.954 20 T HN 0.369 nan 8.240 nan 0.000 0.438 21 I N 2.332 122.730 120.570 -0.286 0.000 2.530 21 I HA 0.509 4.679 4.170 0.000 0.000 0.297 21 I C 0.080 176.126 176.117 -0.118 0.000 1.011 21 I CA -0.679 60.476 61.300 -0.242 0.000 1.107 21 I CB 2.311 40.074 38.000 -0.395 0.000 1.285 21 I HN 0.473 nan 8.210 nan 0.000 0.436 22 T N 3.662 118.272 114.554 0.092 0.000 2.876 22 T HA 0.414 4.764 4.350 0.000 0.000 0.289 22 T C -1.146 173.780 174.700 0.377 0.000 1.014 22 T CA -0.357 61.895 62.100 0.253 0.000 0.986 22 T CB 1.466 70.416 68.868 0.137 0.000 1.021 22 T HN 0.503 nan 8.240 nan 0.000 0.458 23 c N 3.155 122.019 118.600 0.440 0.000 2.396 23 c HA 0.561 5.131 4.570 0.000 0.000 0.321 23 c C -0.250 173.967 174.090 0.210 0.000 1.233 23 c CA -0.947 55.534 56.329 0.253 0.000 1.440 23 c CB 0.490 43.023 42.510 0.038 0.000 2.110 23 c HN 0.812 nan 8.230 nan 0.000 0.473 24 K N 2.697 123.182 120.400 0.141 0.000 2.307 24 K HA 0.665 4.985 4.320 0.000 0.000 0.263 24 K C -0.310 176.344 176.600 0.090 0.000 0.973 24 K CA -0.051 56.309 56.287 0.122 0.000 0.846 24 K CB 1.816 34.368 32.500 0.085 0.000 1.100 24 K HN 0.762 nan 8.250 nan 0.000 0.438 25 A N 1.385 124.267 122.820 0.103 0.000 2.354 25 A HA 0.159 4.479 4.320 0.000 0.000 0.269 25 A C 1.048 178.661 177.584 0.047 0.000 1.109 25 A CA -0.419 51.653 52.037 0.058 0.000 0.800 25 A CB 0.410 19.446 19.000 0.061 0.000 1.045 25 A HN 0.825 nan 8.150 nan 0.000 0.489 26 S N 0.715 116.433 115.700 0.030 0.000 2.603 26 S HA 0.058 4.528 4.470 0.000 0.000 0.229 26 S C 0.528 175.141 174.600 0.021 0.000 0.972 26 S CA 0.823 59.038 58.200 0.026 0.000 0.935 26 S CB -0.605 62.608 63.200 0.022 0.000 0.769 26 S HN 0.955 nan 8.310 nan 0.000 0.536 27 Q N -0.757 119.057 119.800 0.023 0.000 2.630 27 Q HA 0.354 4.694 4.340 0.000 0.000 0.295 27 Q C -2.000 174.018 176.000 0.030 0.000 0.944 27 Q CA -1.025 54.790 55.803 0.019 0.000 0.766 27 Q CB 0.313 29.056 28.738 0.009 0.000 1.471 27 Q HN 0.012 nan 8.270 nan 0.000 0.416 28 D N 1.473 121.890 120.400 0.027 0.000 2.487 28 D HA 0.092 4.732 4.640 0.000 0.000 0.243 28 D C 0.544 176.866 176.300 0.036 0.000 1.154 28 D CA 0.374 54.399 54.000 0.040 0.000 0.876 28 D CB 0.637 41.450 40.800 0.023 0.000 1.161 28 D HN 0.586 nan 8.370 nan 0.000 0.478 29 I N -0.015 120.592 120.570 0.061 0.000 4.081 29 I HA 0.160 4.330 4.170 0.000 0.000 0.333 29 I C 0.030 176.140 176.117 -0.012 0.000 1.413 29 I CA -0.531 60.765 61.300 -0.008 0.000 1.110 29 I CB 0.052 37.985 38.000 -0.111 0.000 1.082 29 I HN 0.181 nan 8.210 nan 0.000 0.402 30 N N 2.211 120.923 118.700 0.020 0.000 2.714 30 N HA -0.235 4.505 4.740 0.000 0.000 0.252 30 N C 0.393 175.686 175.510 -0.361 0.000 1.014 30 N CA 1.074 54.069 53.050 -0.092 0.000 0.735 30 N CB -1.260 37.201 38.487 -0.043 0.000 0.924 30 N HN 0.666 nan 8.380 nan 0.000 0.540 31 S N -2.578 113.041 115.700 -0.135 0.000 3.257 31 S HA -0.255 4.215 4.470 0.000 0.000 0.300 31 S C 0.116 174.382 174.600 -0.557 0.000 1.275 31 S CA 0.990 59.049 58.200 -0.235 0.000 1.023 31 S CB -1.289 61.793 63.200 -0.196 0.000 1.180 31 S HN 0.464 nan 8.310 nan 0.000 0.660 32 F N 1.651 121.332 119.950 -0.448 0.000 2.573 32 F HA 0.628 5.155 4.527 0.000 0.000 0.349 32 F C 0.253 175.398 175.800 -1.092 0.000 1.213 32 F CA -0.509 56.971 58.000 -0.867 0.000 1.300 32 F CB 0.263 38.664 39.000 -0.999 0.000 1.661 32 F HN 0.297 nan 8.300 nan 0.000 0.616 33 L N 1.397 122.368 121.223 -0.421 0.000 2.393 33 L HA 0.815 5.155 4.340 0.000 0.000 0.260 33 L C -0.525 176.389 176.870 0.073 0.000 1.002 33 L CA -0.412 54.275 54.840 -0.256 0.000 0.818 33 L CB 2.502 44.152 42.059 -0.681 0.000 1.369 33 L HN 0.281 nan 8.230 nan 0.000 0.412 34 T N -1.278 113.314 114.554 0.064 0.000 2.907 34 T HA 0.589 4.939 4.350 0.000 0.000 0.292 34 T C -1.452 173.264 174.700 0.026 0.000 1.043 34 T CA -0.470 61.720 62.100 0.150 0.000 1.003 34 T CB 1.281 70.289 68.868 0.233 0.000 1.084 34 T HN 0.587 nan 8.240 nan 0.000 0.483 35 W N 2.628 124.086 121.300 0.265 0.000 2.471 35 W HA 0.649 5.309 4.660 0.000 0.000 0.318 35 W C -0.928 175.771 176.519 0.299 0.000 1.034 35 W CA -1.101 56.383 57.345 0.231 0.000 1.224 35 W CB 1.607 31.171 29.460 0.173 0.000 1.335 35 W HN 0.793 nan 8.180 nan 0.000 0.452 36 F N 2.419 122.620 119.950 0.419 0.000 2.603 36 F HA 0.854 5.381 4.527 0.000 0.000 0.317 36 F C -1.705 174.197 175.800 0.169 0.000 1.066 36 F CA -1.869 56.270 58.000 0.232 0.000 0.941 36 F CB 0.894 39.994 39.000 0.166 0.000 1.291 36 F HN 0.124 nan 8.300 nan 0.000 0.472 37 L N 2.144 123.437 121.223 0.116 0.000 2.342 37 L HA 0.617 4.957 4.340 0.000 0.000 0.271 37 L C -1.208 175.675 176.870 0.022 0.000 1.008 37 L CA -0.373 54.316 54.840 -0.252 0.000 0.818 37 L CB 2.084 43.806 42.059 -0.561 0.000 1.296 37 L HN 0.912 nan 8.230 nan 0.000 0.427 38 Q N 3.401 123.196 119.800 -0.008 0.000 2.285 38 Q HA 0.436 4.776 4.340 0.000 0.000 0.269 38 Q C -1.461 174.544 176.000 0.008 0.000 1.030 38 Q CA -0.727 55.130 55.803 0.090 0.000 0.788 38 Q CB 1.715 30.600 28.738 0.246 0.000 1.266 38 Q HN 0.714 nan 8.270 nan 0.000 0.438 39 K N 3.499 123.899 120.400 -0.000 0.000 2.098 39 K HA 0.465 4.785 4.320 0.000 0.000 0.258 39 K C -2.499 174.111 176.600 0.018 0.000 0.973 39 K CA -1.956 54.325 56.287 -0.010 0.000 0.898 39 K CB 0.972 33.462 32.500 -0.017 0.000 1.057 39 K HN 0.408 nan 8.250 nan 0.000 0.447 40 P HA -0.111 nan 4.420 nan 0.000 0.260 40 P C 0.395 177.714 177.300 0.032 0.000 1.172 40 P CA 1.127 64.248 63.100 0.035 0.000 0.760 40 P CB 0.280 32.004 31.700 0.040 0.000 0.773 41 G N 1.901 110.721 108.800 0.033 0.000 2.186 41 G HA2 -0.281 3.679 3.960 0.000 0.000 0.266 41 G HA3 -0.281 3.679 3.960 0.000 0.000 0.266 41 G C 0.134 175.045 174.900 0.018 0.000 0.982 41 G CA 0.238 45.353 45.100 0.025 0.000 0.670 41 G HN 0.547 nan 8.290 nan 0.000 0.533 42 K N 0.019 120.431 120.400 0.019 0.000 2.306 42 K HA 0.654 4.974 4.320 0.000 0.000 0.236 42 K C 0.512 177.119 176.600 0.011 0.000 1.013 42 K CA -0.085 56.210 56.287 0.013 0.000 0.857 42 K CB 1.685 34.193 32.500 0.014 0.000 1.214 42 K HN 0.385 nan 8.250 nan 0.000 0.449 43 S N 0.476 116.176 115.700 0.001 0.000 2.632 43 S HA 0.401 4.871 4.470 0.000 0.000 0.271 43 S C -2.479 172.124 174.600 0.005 0.000 1.260 43 S CA -1.204 56.989 58.200 -0.012 0.000 1.010 43 S CB 0.630 63.811 63.200 -0.031 0.000 0.965 43 S HN 0.233 nan 8.310 nan 0.000 0.534 44 P HA 0.223 nan 4.420 nan 0.000 0.269 44 P C -0.876 176.437 177.300 0.021 0.000 1.209 44 P CA -0.188 62.943 63.100 0.052 0.000 0.776 44 P CB 0.345 31.948 31.700 -0.161 0.000 0.876 45 K N 1.813 122.274 120.400 0.102 0.000 2.463 45 K HA 0.345 4.665 4.320 0.000 0.000 0.255 45 K C -0.886 175.788 176.600 0.125 0.000 0.942 45 K CA -0.370 55.950 56.287 0.055 0.000 0.814 45 K CB 1.037 33.548 32.500 0.018 0.000 1.122 45 K HN 0.310 nan 8.250 nan 0.000 0.425 46 T N 4.819 119.429 114.554 0.093 0.000 2.869 46 T HA 0.216 4.566 4.350 0.000 0.000 0.295 46 T C 1.269 176.038 174.700 0.116 0.000 0.987 46 T CA -0.254 61.944 62.100 0.164 0.000 1.109 46 T CB 0.750 69.684 68.868 0.110 0.000 0.932 46 T HN 0.552 nan 8.240 nan 0.000 0.518 47 L N 2.267 123.579 121.223 0.148 0.000 2.445 47 L HA 0.406 4.746 4.340 0.000 0.000 0.207 47 L C 0.080 177.039 176.870 0.148 0.000 1.053 47 L CA 0.258 55.113 54.840 0.026 0.000 0.841 47 L CB 0.284 42.267 42.059 -0.127 0.000 1.074 47 L HN 0.437 nan 8.230 nan 0.000 0.479 48 I N -0.225 120.509 120.570 0.273 0.000 2.619 48 I HA 0.292 4.462 4.170 0.000 0.000 0.292 48 I C -1.107 175.209 176.117 0.332 0.000 1.100 48 I CA -0.708 60.759 61.300 0.279 0.000 1.043 48 I CB 1.721 39.939 38.000 0.363 0.000 1.239 48 I HN 0.005 nan 8.210 nan 0.000 0.420 49 Y N 2.417 122.821 120.300 0.174 0.000 2.524 49 Y HA 0.702 5.252 4.550 0.000 0.000 0.344 49 Y C 0.751 176.761 175.900 0.183 0.000 1.012 49 Y CA -1.711 56.491 58.100 0.170 0.000 1.068 49 Y CB 1.120 39.646 38.460 0.110 0.000 1.249 49 Y HN 0.686 nan 8.280 nan 0.000 0.468 50 R N 2.108 122.834 120.500 0.377 0.000 3.333 50 R HA -0.264 4.076 4.340 0.000 0.000 0.256 50 R C 0.859 177.162 176.300 0.005 0.000 1.010 50 R CA 0.860 57.063 56.100 0.172 0.000 0.680 50 R CB -1.443 28.971 30.300 0.190 0.000 1.102 50 R HN 1.874 nan 8.270 nan 0.000 0.440 51 A N -0.762 122.078 122.820 0.033 0.000 3.310 51 A HA -0.412 3.908 4.320 0.000 0.000 0.240 51 A C 0.885 178.575 177.584 0.177 0.000 0.530 51 A CA 2.333 54.442 52.037 0.120 0.000 1.129 51 A CB -1.524 17.587 19.000 0.185 0.000 1.333 51 A HN 1.102 nan 8.150 nan 0.000 0.674 52 N N -2.079 116.653 118.700 0.053 0.000 2.142 52 N HA 0.341 5.081 4.740 0.000 0.000 0.233 52 N C -0.204 175.264 175.510 -0.070 0.000 1.335 52 N CA 0.161 53.231 53.050 0.033 0.000 0.837 52 N CB 0.150 38.656 38.487 0.032 0.000 1.238 52 N HN 0.446 nan 8.380 nan 0.000 0.501 53 R N 0.745 121.102 120.500 -0.238 0.000 2.265 53 R HA 0.396 4.736 4.340 0.000 0.000 0.319 53 R C -0.352 175.760 176.300 -0.314 0.000 1.006 53 R CA -0.435 55.405 56.100 -0.433 0.000 0.880 53 R CB 0.869 30.541 30.300 -1.046 0.000 1.077 53 R HN 0.225 nan 8.270 nan 0.000 0.454 54 L N 3.964 125.128 121.223 -0.098 0.000 2.410 54 L HA 0.161 4.501 4.340 0.000 0.000 0.273 54 L C 0.141 177.088 176.870 0.129 0.000 1.152 54 L CA -0.088 54.776 54.840 0.040 0.000 0.855 54 L CB 0.591 42.691 42.059 0.070 0.000 1.129 54 L HN 0.448 nan 8.230 nan 0.000 0.463 55 M N 5.197 124.911 119.600 0.189 0.000 2.238 55 M HA 0.080 4.560 4.480 0.000 0.000 0.350 55 M C 0.208 176.599 176.300 0.153 0.000 1.321 55 M CA -0.037 55.407 55.300 0.240 0.000 1.097 55 M CB 0.638 33.343 32.600 0.175 0.000 1.713 55 M HN 0.453 nan 8.290 nan 0.000 0.455 56 I N 3.293 123.951 120.570 0.146 0.000 2.845 56 I HA 0.068 4.238 4.170 0.000 0.000 0.296 56 I C 1.209 177.371 176.117 0.076 0.000 1.216 56 I CA 1.745 63.105 61.300 0.099 0.000 1.438 56 I CB 0.369 38.416 38.000 0.079 0.000 1.342 56 I HN 0.992 nan 8.210 nan 0.000 0.577 57 G N 4.874 113.716 108.800 0.070 0.000 2.241 57 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 57 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 57 G C 0.126 175.069 174.900 0.073 0.000 0.998 57 G CA 0.080 45.218 45.100 0.062 0.000 0.621 57 G HN 0.686 nan 8.290 nan 0.000 0.519 58 V N 4.134 124.097 119.914 0.081 0.000 2.530 58 V HA 0.438 4.558 4.120 0.000 0.000 0.282 58 V C -1.016 175.173 176.094 0.159 0.000 1.048 58 V CA -1.124 61.233 62.300 0.094 0.000 0.997 58 V CB 1.246 33.098 31.823 0.048 0.000 0.987 58 V HN 0.305 nan 8.190 nan 0.000 0.477 59 P HA 0.063 nan 4.420 nan 0.000 0.268 59 P C 0.787 178.235 177.300 0.246 0.000 1.205 59 P CA -0.021 63.215 63.100 0.227 0.000 0.771 59 P CB 0.737 32.580 31.700 0.238 0.000 0.858 60 S N 2.931 118.712 115.700 0.135 0.000 2.500 60 S HA -0.197 4.273 4.470 0.000 0.000 0.239 60 S C 1.553 176.185 174.600 0.052 0.000 0.989 60 S CA 0.600 58.858 58.200 0.096 0.000 0.951 60 S CB -0.803 62.429 63.200 0.054 0.000 0.759 60 S HN 0.650 nan 8.310 nan 0.000 0.523 61 R N 0.035 120.532 120.500 -0.006 0.000 2.328 61 R HA 0.124 4.464 4.340 0.000 0.000 0.207 61 R C -0.568 175.575 176.300 -0.261 0.000 1.056 61 R CA 0.371 56.376 56.100 -0.159 0.000 1.016 61 R CB -0.470 29.676 30.300 -0.256 0.000 0.872 61 R HN 0.378 nan 8.270 nan 0.000 0.471 62 F N 1.567 121.511 119.950 -0.010 0.000 2.420 62 F HA 0.374 4.901 4.527 0.000 0.000 0.342 62 F C 0.217 176.002 175.800 -0.025 0.000 1.113 62 F CA -0.365 57.620 58.000 -0.025 0.000 1.059 62 F CB 1.923 40.937 39.000 0.024 0.000 1.128 62 F HN 0.099 nan 8.300 nan 0.000 0.475 63 S N 1.360 117.133 115.700 0.121 0.000 2.537 63 S HA 0.870 5.340 4.470 0.000 0.000 0.271 63 S C -0.852 173.767 174.600 0.031 0.000 1.148 63 S CA -0.809 57.432 58.200 0.068 0.000 0.868 63 S CB 1.526 64.741 63.200 0.025 0.000 1.115 63 S HN 0.949 nan 8.310 nan 0.000 0.461 64 G N 0.562 109.411 108.800 0.080 0.000 2.498 64 G HA2 0.812 4.772 3.960 0.000 0.000 0.312 64 G HA3 0.812 4.772 3.960 0.000 0.000 0.312 64 G C -0.629 174.358 174.900 0.145 0.000 1.230 64 G CA -0.445 44.740 45.100 0.141 0.000 0.968 64 G HN 1.703 nan 8.290 nan 0.000 0.481 65 S N -1.287 114.528 115.700 0.192 0.000 2.656 65 S HA 0.956 5.426 4.470 0.000 0.000 0.273 65 S C -0.114 174.568 174.600 0.137 0.000 1.168 65 S CA -0.065 58.210 58.200 0.125 0.000 0.817 65 S CB 1.594 64.820 63.200 0.043 0.000 1.146 65 S HN 2.620 nan 8.310 nan 0.000 0.475 66 G N -0.188 108.589 108.800 -0.038 0.000 2.392 66 G HA2 0.422 4.382 3.960 0.000 0.000 0.677 66 G HA3 0.422 4.382 3.960 0.000 0.000 0.677 66 G C -0.015 174.610 174.900 -0.457 0.000 1.334 66 G CA 0.523 45.410 45.100 -0.356 0.000 0.961 66 G HN 2.123 nan 8.290 nan 0.000 0.616 67 S N -2.359 112.914 115.700 -0.713 0.000 2.364 67 S HA 0.440 4.910 4.470 0.000 0.000 0.274 67 S C 1.538 176.002 174.600 -0.228 0.000 1.016 67 S CA 1.110 59.113 58.200 -0.328 0.000 1.332 67 S CB 0.278 63.379 63.200 -0.165 0.000 1.056 67 S HN 2.106 nan 8.310 nan 0.000 0.525 68 G N 1.321 109.928 108.800 -0.322 0.000 2.534 68 G HA2 0.349 4.309 3.960 0.000 0.000 0.220 68 G HA3 0.349 4.309 3.960 0.000 0.000 0.220 68 G C 0.981 175.895 174.900 0.022 0.000 1.699 68 G CA 0.345 45.389 45.100 -0.095 0.000 0.769 68 G HN 0.361 nan 8.290 nan 0.000 0.632 69 Q N -0.472 119.306 119.800 -0.037 0.000 2.245 69 Q HA 0.205 4.545 4.340 0.000 0.000 0.236 69 Q C -0.366 175.687 176.000 0.088 0.000 0.842 69 Q CA 0.202 56.062 55.803 0.095 0.000 0.945 69 Q CB 1.418 30.182 28.738 0.044 0.000 1.122 69 Q HN 0.302 nan 8.270 nan 0.000 0.506 70 T N 1.131 115.583 114.554 -0.169 0.000 2.772 70 T HA 0.476 4.826 4.350 0.000 0.000 0.288 70 T C -1.199 173.297 174.700 -0.340 0.000 0.994 70 T CA -0.297 61.731 62.100 -0.119 0.000 0.951 70 T CB 0.357 69.172 68.868 -0.089 0.000 0.933 70 T HN -0.028 nan 8.240 nan 0.000 0.447 71 Y N 0.612 120.980 120.300 0.113 0.000 2.536 71 Y HA 0.672 5.222 4.550 0.000 0.000 0.347 71 Y C 0.445 176.561 175.900 0.360 0.000 1.000 71 Y CA -1.084 57.137 58.100 0.202 0.000 1.051 71 Y CB 2.207 40.770 38.460 0.173 0.000 1.259 71 Y HN 0.496 nan 8.280 nan 0.000 0.468 72 S N 2.157 118.135 115.700 0.463 0.000 2.541 72 S HA 0.572 5.042 4.470 0.000 0.000 0.280 72 S C -1.817 172.764 174.600 -0.031 0.000 1.112 72 S CA -0.628 57.712 58.200 0.233 0.000 0.925 72 S CB 1.789 65.026 63.200 0.061 0.000 1.067 72 S HN 0.517 nan 8.310 nan 0.000 0.479 73 L N 2.930 123.781 121.223 -0.620 0.000 2.296 73 L HA 0.723 5.063 4.340 0.000 0.000 0.286 73 L C -0.640 175.941 176.870 -0.482 0.000 1.023 73 L CA 0.432 54.734 54.840 -0.896 0.000 0.812 73 L CB 1.324 42.285 42.059 -1.830 0.000 1.223 73 L HN 0.621 nan 8.230 nan 0.000 0.421 74 T N 6.460 120.845 114.554 -0.280 0.000 2.824 74 T HA 0.594 4.944 4.350 0.000 0.000 0.282 74 T C -0.292 174.278 174.700 -0.217 0.000 0.993 74 T CA -0.146 61.822 62.100 -0.221 0.000 0.967 74 T CB 1.012 69.794 68.868 -0.143 0.000 0.960 74 T HN 0.443 nan 8.240 nan 0.000 0.441 75 I N 3.040 123.436 120.570 -0.289 0.000 2.359 75 I HA 0.182 4.352 4.170 0.000 0.000 0.284 75 I C 1.675 177.612 176.117 -0.300 0.000 1.018 75 I CA -0.587 60.461 61.300 -0.420 0.000 1.173 75 I CB 1.620 39.311 38.000 -0.515 0.000 1.326 75 I HN 0.777 nan 8.210 nan 0.000 0.462 76 S N 3.271 118.816 115.700 -0.258 0.000 2.359 76 S HA -0.142 4.328 4.470 0.000 0.000 0.224 76 S C 0.989 175.496 174.600 -0.156 0.000 1.035 76 S CA 0.928 59.025 58.200 -0.170 0.000 1.018 76 S CB -0.032 63.089 63.200 -0.131 0.000 0.876 76 S HN 0.592 nan 8.310 nan 0.000 0.448 77 S N 0.300 115.888 115.700 -0.186 0.000 2.721 77 S HA 0.439 4.909 4.470 0.000 0.000 0.264 77 S C -0.679 173.828 174.600 -0.154 0.000 1.161 77 S CA -0.804 57.314 58.200 -0.137 0.000 1.113 77 S CB 0.445 63.588 63.200 -0.094 0.000 1.079 77 S HN 0.497 nan 8.310 nan 0.000 0.479 78 L N 4.769 125.911 121.223 -0.135 0.000 2.601 78 L HA 0.181 4.521 4.340 0.000 0.000 0.277 78 L C 0.347 177.188 176.870 -0.048 0.000 1.219 78 L CA 0.801 55.575 54.840 -0.110 0.000 0.915 78 L CB 0.310 42.322 42.059 -0.078 0.000 1.160 78 L HN 0.716 nan 8.230 nan 0.000 0.494 79 E N 3.086 123.271 120.200 -0.024 0.000 2.281 79 E HA 0.032 4.382 4.350 0.000 0.000 0.262 79 E C -0.168 176.479 176.600 0.079 0.000 0.933 79 E CA -0.676 55.749 56.400 0.042 0.000 0.809 79 E CB 1.372 31.101 29.700 0.048 0.000 1.242 79 E HN 0.488 nan 8.360 nan 0.000 0.418 80 Y N 1.955 122.270 120.300 0.025 0.000 2.207 80 Y HA -0.225 4.325 4.550 0.000 0.000 0.287 80 Y C 1.701 177.633 175.900 0.053 0.000 1.156 80 Y CA 2.190 60.309 58.100 0.031 0.000 1.182 80 Y CB 0.155 38.624 38.460 0.017 0.000 0.979 80 Y HN 0.614 nan 8.280 nan 0.000 0.521 81 E N -0.426 119.825 120.200 0.085 0.000 2.209 81 E HA -0.216 4.134 4.350 0.000 0.000 0.196 81 E C 1.287 177.902 176.600 0.024 0.000 0.993 81 E CA 1.172 57.605 56.400 0.054 0.000 0.819 81 E CB -0.167 29.608 29.700 0.126 0.000 0.745 81 E HN 0.590 nan 8.360 nan 0.000 0.477 82 D N 0.035 120.475 120.400 0.066 0.000 2.363 82 D HA -0.040 4.600 4.640 0.000 0.000 0.220 82 D C 0.550 176.925 176.300 0.125 0.000 0.994 82 D CA 0.465 54.581 54.000 0.193 0.000 0.890 82 D CB 0.053 41.007 40.800 0.256 0.000 0.906 82 D HN 0.104 nan 8.370 nan 0.000 0.530 83 M N 0.676 120.233 119.600 -0.072 0.000 2.249 83 M HA 0.362 4.842 4.480 0.000 0.000 0.340 83 M C 1.209 177.464 176.300 -0.075 0.000 1.166 83 M CA 0.697 55.946 55.300 -0.085 0.000 1.115 83 M CB 0.398 32.849 32.600 -0.247 0.000 1.606 83 M HN 0.179 nan 8.290 nan 0.000 0.448 84 G N 2.688 111.462 108.800 -0.043 0.000 2.350 84 G HA2 0.216 4.176 3.960 0.000 0.000 0.282 84 G HA3 0.216 4.176 3.960 0.000 0.000 0.282 84 G C -1.631 173.203 174.900 -0.109 0.000 1.314 84 G CA -1.090 43.953 45.100 -0.095 0.000 0.915 84 G HN 0.595 nan 8.290 nan 0.000 0.499 85 I N 0.730 121.195 120.570 -0.175 0.000 2.354 85 I HA 0.441 4.611 4.170 0.000 0.000 0.292 85 I C -0.727 175.121 176.117 -0.449 0.000 0.989 85 I CA -0.714 60.433 61.300 -0.255 0.000 1.188 85 I CB 1.452 39.289 38.000 -0.271 0.000 1.342 85 I HN 0.398 nan 8.210 nan 0.000 0.457 86 Y N 5.410 125.492 120.300 -0.363 0.000 2.334 86 Y HA 0.491 5.041 4.550 0.000 0.000 0.328 86 Y C -0.607 175.005 175.900 -0.480 0.000 1.130 86 Y CA -0.146 57.789 58.100 -0.276 0.000 1.163 86 Y CB 1.058 39.448 38.460 -0.117 0.000 1.207 86 Y HN 0.323 nan 8.280 nan 0.000 0.471 87 Y N 0.688 120.875 120.300 -0.189 0.000 2.524 87 Y HA 0.539 5.089 4.550 0.000 0.000 0.347 87 Y C -0.354 175.411 175.900 -0.225 0.000 1.005 87 Y CA -1.509 56.386 58.100 -0.342 0.000 1.025 87 Y CB 1.575 39.457 38.460 -0.962 0.000 1.275 87 Y HN 0.757 nan 8.280 nan 0.000 0.460 88 c N 3.192 121.804 118.600 0.019 0.000 2.454 88 c HA 0.892 5.462 4.570 0.000 0.000 0.336 88 c C -1.174 172.895 174.090 -0.035 0.000 1.189 88 c CA -0.902 55.215 56.329 -0.353 0.000 1.877 88 c CB 1.303 43.206 42.510 -1.012 0.000 2.348 88 c HN 0.878 nan 8.230 nan 0.000 0.508 89 L N 3.605 124.779 121.223 -0.082 0.000 2.438 89 L HA 0.573 4.913 4.340 0.000 0.000 0.270 89 L C -0.870 175.911 176.870 -0.149 0.000 0.972 89 L CA -0.023 54.733 54.840 -0.141 0.000 0.831 89 L CB 1.887 43.909 42.059 -0.062 0.000 1.273 89 L HN 1.162 nan 8.230 nan 0.000 0.405 90 Q N 4.438 124.106 119.800 -0.219 0.000 2.241 90 Q HA 0.479 4.819 4.340 0.000 0.000 0.254 90 Q C -1.142 174.790 176.000 -0.113 0.000 0.917 90 Q CA -0.183 55.494 55.803 -0.211 0.000 0.919 90 Q CB 1.334 29.931 28.738 -0.235 0.000 1.237 90 Q HN 0.568 nan 8.270 nan 0.000 0.434 91 Y N -0.569 119.612 120.300 -0.199 0.000 2.712 91 Y HA 0.426 4.976 4.550 0.000 0.000 0.250 91 Y C 0.033 175.749 175.900 -0.308 0.000 1.101 91 Y CA -1.043 56.907 58.100 -0.250 0.000 1.118 91 Y CB -0.056 38.275 38.460 -0.214 0.000 1.203 91 Y HN 0.731 nan 8.280 nan 0.000 0.587 92 D N 1.027 121.190 120.400 -0.395 0.000 2.234 92 D HA -0.030 4.610 4.640 0.000 0.000 0.205 92 D C -0.261 175.824 176.300 -0.358 0.000 0.962 92 D CA 1.436 55.236 54.000 -0.334 0.000 0.855 92 D CB 0.468 41.192 40.800 -0.126 0.000 0.951 92 D HN 0.505 nan 8.370 nan 0.000 0.500 93 D N -1.958 118.227 120.400 -0.357 0.000 2.769 93 D HA 0.150 4.790 4.640 0.000 0.000 0.219 93 D C -1.281 174.816 176.300 -0.338 0.000 1.245 93 D CA -0.642 53.126 54.000 -0.386 0.000 0.801 93 D CB 0.514 41.202 40.800 -0.186 0.000 1.598 93 D HN -0.226 nan 8.370 nan 0.000 0.485 94 F N 2.325 122.249 119.950 -0.043 0.000 2.459 94 F HA 0.348 4.875 4.527 0.000 0.000 0.346 94 F C -1.213 174.572 175.800 -0.025 0.000 1.128 94 F CA -1.130 56.849 58.000 -0.034 0.000 1.268 94 F CB -0.048 38.935 39.000 -0.030 0.000 1.161 94 F HN 0.113 nan 8.300 nan 0.000 0.583 95 P HA 0.192 nan 4.420 nan 0.000 0.278 95 P C -0.585 176.787 177.300 0.119 0.000 1.238 95 P CA -0.403 62.817 63.100 0.199 0.000 0.794 95 P CB 0.990 32.759 31.700 0.116 0.000 0.955 96 L N 1.609 122.916 121.223 0.140 0.000 2.525 96 L HA 0.113 4.453 4.340 0.000 0.000 0.278 96 L C 0.998 177.809 176.870 -0.097 0.000 1.218 96 L CA 0.959 55.784 54.840 -0.024 0.000 0.878 96 L CB -0.115 41.918 42.059 -0.043 0.000 1.127 96 L HN 0.450 nan 8.230 nan 0.000 0.492 97 T N 2.848 117.271 114.554 -0.218 0.000 2.893 97 T HA 0.610 4.960 4.350 0.000 0.000 0.293 97 T C -0.750 173.776 174.700 -0.289 0.000 1.027 97 T CA -0.363 61.650 62.100 -0.145 0.000 0.988 97 T CB 1.011 69.854 68.868 -0.041 0.000 1.043 97 T HN 0.132 nan 8.240 nan 0.000 0.461 98 F N 0.704 120.688 119.950 0.056 0.000 2.523 98 F HA 0.690 5.217 4.527 0.000 0.000 0.329 98 F C 1.112 176.961 175.800 0.081 0.000 1.061 98 F CA -0.806 57.243 58.000 0.081 0.000 0.967 98 F CB 1.276 40.334 39.000 0.096 0.000 1.218 98 F HN 0.633 nan 8.300 nan 0.000 0.480 99 G N -0.155 108.833 108.800 0.314 0.000 2.476 99 G HA2 0.448 4.408 3.960 0.000 0.000 0.286 99 G HA3 0.448 4.408 3.960 0.000 0.000 0.286 99 G C 0.463 175.543 174.900 0.300 0.000 1.177 99 G CA -0.270 44.965 45.100 0.225 0.000 0.870 99 G HN 0.903 nan 8.290 nan 0.000 0.528 100 A N -0.144 122.798 122.820 0.205 0.000 2.209 100 A HA 0.499 4.819 4.320 0.000 0.000 0.212 100 A C 1.586 179.274 177.584 0.173 0.000 1.158 100 A CA 1.408 53.561 52.037 0.192 0.000 0.742 100 A CB -0.985 18.081 19.000 0.110 0.000 0.790 100 A HN 2.575 nan 8.150 nan 0.000 0.472 101 G N -1.791 107.058 108.800 0.082 0.000 2.733 101 G HA2 0.206 4.166 3.960 0.000 0.000 0.686 101 G HA3 0.206 4.166 3.960 0.000 0.000 0.686 101 G C -0.148 174.620 174.900 -0.219 0.000 1.373 101 G CA 0.035 44.932 45.100 -0.338 0.000 0.838 101 G HN 1.735 nan 8.290 nan 0.000 0.588 102 T N -0.845 113.562 114.554 -0.244 0.000 2.879 102 T HA 0.671 5.021 4.350 0.000 0.000 0.290 102 T C -0.184 174.442 174.700 -0.125 0.000 0.993 102 T CA -0.520 61.501 62.100 -0.131 0.000 0.975 102 T CB 1.668 70.490 68.868 -0.077 0.000 0.981 102 T HN 0.705 nan 8.240 nan 0.000 0.439 103 K N 3.277 123.609 120.400 -0.114 0.000 2.312 103 K HA 0.494 4.814 4.320 0.000 0.000 0.287 103 K C -0.716 175.845 176.600 -0.065 0.000 1.062 103 K CA -0.672 55.569 56.287 -0.078 0.000 0.934 103 K CB 0.596 33.054 32.500 -0.069 0.000 1.027 103 K HN 0.507 nan 8.250 nan 0.000 0.478 104 L N 4.263 125.486 121.223 -0.000 0.000 2.289 104 L HA 0.320 4.660 4.340 0.000 0.000 0.285 104 L C -0.626 176.255 176.870 0.019 0.000 1.049 104 L CA 0.255 55.092 54.840 -0.006 0.000 0.804 104 L CB 1.195 43.308 42.059 0.089 0.000 1.195 104 L HN 0.689 nan 8.230 nan 0.000 0.428 105 D N 4.822 125.237 120.400 0.025 0.000 2.934 105 D HA 0.207 4.847 4.640 0.000 0.000 0.230 105 D C -1.177 175.211 176.300 0.146 0.000 1.204 105 D CA -0.525 53.550 54.000 0.124 0.000 0.873 105 D CB 1.646 42.581 40.800 0.225 0.000 1.645 105 D HN 0.368 nan 8.370 nan 0.000 0.502 106 L N 2.814 124.120 121.223 0.138 0.000 2.418 106 L HA 0.190 4.530 4.340 0.000 0.000 0.274 106 L C 1.064 178.001 176.870 0.113 0.000 1.135 106 L CA -0.086 54.815 54.840 0.102 0.000 0.870 106 L CB 0.740 42.838 42.059 0.065 0.000 1.154 106 L HN 0.323 nan 8.230 nan 0.000 0.462 107 K N 4.093 124.554 120.400 0.101 0.000 2.168 107 K HA 0.496 4.816 4.320 0.000 0.000 0.258 107 K C -0.579 175.910 176.600 -0.184 0.000 1.010 107 K CA -0.381 55.942 56.287 0.060 0.000 0.929 107 K CB 0.794 33.388 32.500 0.157 0.000 0.998 107 K HN 0.672 nan 8.250 nan 0.000 0.479 108 R N 0.475 120.767 120.500 -0.346 0.000 2.829 108 R HA 0.382 4.722 4.340 0.000 0.000 0.284 108 R C -1.591 174.591 176.300 -0.197 0.000 1.006 108 R CA -0.618 55.302 56.100 -0.299 0.000 0.844 108 R CB -0.120 29.949 30.300 -0.384 0.000 1.309 108 R HN 0.582 nan 8.270 nan 0.000 0.494 109 A N 0.561 123.334 122.820 -0.079 0.000 2.547 109 A HA 0.239 4.559 4.320 0.000 0.000 0.233 109 A C -0.548 177.105 177.584 0.116 0.000 1.067 109 A CA 0.286 52.339 52.037 0.028 0.000 0.763 109 A CB -0.226 18.788 19.000 0.024 0.000 1.007 109 A HN 0.557 nan 8.150 nan 0.000 0.506 110 D N 0.456 120.974 120.400 0.197 0.000 2.389 110 D HA 0.478 5.118 4.640 0.000 0.000 0.247 110 D C 0.045 176.486 176.300 0.235 0.000 1.128 110 D CA 1.268 55.451 54.000 0.304 0.000 0.884 110 D CB 1.097 42.052 40.800 0.258 0.000 1.194 110 D HN 0.737 nan 8.370 nan 0.000 0.441 111 A N 1.558 124.549 122.820 0.285 0.000 2.359 111 A HA 0.698 5.018 4.320 0.000 0.000 0.303 111 A C -0.153 177.485 177.584 0.091 0.000 1.066 111 A CA -0.704 51.438 52.037 0.175 0.000 0.730 111 A CB 1.317 20.417 19.000 0.166 0.000 1.211 111 A HN 0.556 nan 8.150 nan 0.000 0.439 112 A N 3.716 126.548 122.820 0.020 0.000 2.346 112 A HA 0.755 5.075 4.320 0.000 0.000 0.252 112 A C -2.291 175.264 177.584 -0.047 0.000 1.089 112 A CA -1.253 50.718 52.037 -0.109 0.000 0.797 112 A CB -0.227 18.755 19.000 -0.031 0.000 1.047 112 A HN 0.616 nan 8.150 nan 0.000 0.494 113 P HA 0.263 nan 4.420 nan 0.000 0.281 113 P C -0.698 176.626 177.300 0.040 0.000 1.249 113 P CA -0.113 63.005 63.100 0.031 0.000 0.810 113 P CB 0.987 32.578 31.700 -0.183 0.000 1.008 114 T N 1.694 116.308 114.554 0.100 0.000 2.738 114 T HA 0.300 4.650 4.350 0.000 0.000 0.298 114 T C 0.102 174.860 174.700 0.096 0.000 0.962 114 T CA -0.236 61.911 62.100 0.079 0.000 0.972 114 T CB 0.105 69.024 68.868 0.084 0.000 0.928 114 T HN 0.087 nan 8.240 nan 0.000 0.474 115 V N 3.614 123.564 119.914 0.061 0.000 2.427 115 V HA 0.601 4.721 4.120 0.000 0.000 0.286 115 V C 0.116 176.259 176.094 0.081 0.000 1.034 115 V CA -0.696 61.644 62.300 0.066 0.000 0.893 115 V CB 1.687 33.504 31.823 -0.009 0.000 0.982 115 V HN 0.889 nan 8.190 nan 0.000 0.452 116 S N 4.754 120.551 115.700 0.162 0.000 2.557 116 S HA 0.680 5.150 4.470 0.000 0.000 0.291 116 S C -0.658 174.004 174.600 0.104 0.000 1.116 116 S CA -0.408 57.868 58.200 0.126 0.000 0.992 116 S CB 1.933 65.340 63.200 0.344 0.000 1.028 116 S HN 0.696 nan 8.310 nan 0.000 0.484 117 I N 2.779 123.253 120.570 -0.161 0.000 2.441 117 I HA 0.630 4.800 4.170 0.000 0.000 0.295 117 I C -1.858 174.025 176.117 -0.389 0.000 0.994 117 I CA -1.011 60.266 61.300 -0.039 0.000 1.144 117 I CB 0.806 38.877 38.000 0.118 0.000 1.314 117 I HN 0.536 nan 8.210 nan 0.000 0.445 118 F N 7.280 127.215 119.950 -0.024 0.000 2.553 118 F HA 0.520 5.047 4.527 0.000 0.000 0.335 118 F C -2.308 173.349 175.800 -0.238 0.000 1.148 118 F CA -2.322 55.586 58.000 -0.153 0.000 0.963 118 F CB 1.088 40.020 39.000 -0.115 0.000 1.217 118 F HN 0.253 nan 8.300 nan 0.000 0.441 119 P HA 0.169 nan 4.420 nan 0.000 0.271 119 P C -2.508 174.667 177.300 -0.208 0.000 1.244 119 P CA -0.968 61.845 63.100 -0.478 0.000 0.793 119 P CB 0.124 31.345 31.700 -0.798 0.000 0.984 120 P HA 0.026 nan 4.420 nan 0.000 0.269 120 P C -0.174 177.053 177.300 -0.122 0.000 1.215 120 P CA 0.152 63.111 63.100 -0.234 0.000 0.780 120 P CB 0.176 31.638 31.700 -0.397 0.000 0.898 121 S N 0.488 116.137 115.700 -0.085 0.000 2.603 121 S HA 0.157 4.628 4.470 0.000 0.000 0.268 121 S C 1.231 175.810 174.600 -0.034 0.000 1.317 121 S CA -0.233 57.941 58.200 -0.043 0.000 1.012 121 S CB 0.586 63.767 63.200 -0.032 0.000 0.926 121 S HN 0.303 nan 8.310 nan 0.000 0.539 122 S N 1.043 116.735 115.700 -0.013 0.000 2.368 122 S HA -0.108 4.362 4.470 0.000 0.000 0.225 122 S C 1.781 176.377 174.600 -0.005 0.000 1.030 122 S CA 1.397 59.596 58.200 -0.001 0.000 0.999 122 S CB -0.568 62.636 63.200 0.007 0.000 0.844 122 S HN 0.839 nan 8.310 nan 0.000 0.459 123 E N 0.953 121.147 120.200 -0.010 0.000 2.097 123 E HA -0.254 4.096 4.350 0.000 0.000 0.196 123 E C 2.295 178.885 176.600 -0.017 0.000 1.000 123 E CA 1.209 57.603 56.400 -0.010 0.000 0.804 123 E CB -0.155 29.538 29.700 -0.011 0.000 0.740 123 E HN 0.537 nan 8.360 nan 0.000 0.454 124 Q N 0.746 120.528 119.800 -0.029 0.000 2.046 124 Q HA -0.144 4.196 4.340 0.000 0.000 0.200 124 Q C 2.314 178.294 176.000 -0.033 0.000 0.975 124 Q CA 0.865 56.644 55.803 -0.040 0.000 0.836 124 Q CB -0.033 28.666 28.738 -0.065 0.000 0.896 124 Q HN 0.303 nan 8.270 nan 0.000 0.428 125 L N 0.388 121.593 121.223 -0.030 0.000 2.189 125 L HA -0.200 4.140 4.340 0.000 0.000 0.214 125 L C 2.216 179.093 176.870 0.011 0.000 1.097 125 L CA 1.398 56.235 54.840 -0.003 0.000 0.764 125 L CB -0.368 41.706 42.059 0.025 0.000 0.900 125 L HN 0.339 nan 8.230 nan 0.000 0.436 126 T N -1.806 112.751 114.554 0.004 0.000 2.942 126 T HA -0.088 4.263 4.350 0.000 0.000 0.265 126 T C 2.063 176.764 174.700 0.003 0.000 1.062 126 T CA 1.158 63.262 62.100 0.007 0.000 1.139 126 T CB 0.106 68.977 68.868 0.005 0.000 0.883 126 T HN 0.245 nan 8.240 nan 0.000 0.468 127 S N 0.015 115.712 115.700 -0.004 0.000 2.447 127 S HA 0.156 4.626 4.470 0.000 0.000 0.233 127 S C 1.972 176.570 174.600 -0.003 0.000 1.006 127 S CA 1.066 59.262 58.200 -0.006 0.000 0.957 127 S CB -0.197 62.994 63.200 -0.014 0.000 0.773 127 S HN 0.761 nan 8.310 nan 0.000 0.507 128 G N 0.089 108.889 108.800 -0.000 0.000 2.253 128 G HA2 -0.090 3.870 3.960 0.000 0.000 0.209 128 G HA3 -0.090 3.870 3.960 0.000 0.000 0.209 128 G C 0.227 175.129 174.900 0.002 0.000 0.997 128 G CA -0.274 44.830 45.100 0.007 0.000 0.640 128 G HN 0.815 nan 8.290 nan 0.000 0.496 129 G N -0.432 108.357 108.800 -0.018 0.000 2.488 129 G HA2 0.800 4.760 3.960 0.000 0.000 0.318 129 G HA3 0.800 4.760 3.960 0.000 0.000 0.318 129 G C -0.212 174.643 174.900 -0.075 0.000 1.188 129 G CA 0.028 45.105 45.100 -0.038 0.000 0.944 129 G HN 1.629 nan 8.290 nan 0.000 0.495 130 A N 0.334 123.080 122.820 -0.124 0.000 2.679 130 A HA 0.633 4.953 4.320 0.000 0.000 0.288 130 A C -0.294 177.108 177.584 -0.304 0.000 1.160 130 A CA -0.430 51.447 52.037 -0.266 0.000 0.763 130 A CB 0.866 19.653 19.000 -0.354 0.000 1.270 130 A HN 0.636 nan 8.150 nan 0.000 0.417 131 S N 1.073 116.615 115.700 -0.265 0.000 2.429 131 S HA 0.488 4.958 4.470 0.000 0.000 0.302 131 S C 0.001 174.451 174.600 -0.250 0.000 1.115 131 S CA -0.436 57.619 58.200 -0.241 0.000 1.095 131 S CB 1.285 64.384 63.200 -0.170 0.000 0.987 131 S HN 0.589 nan 8.310 nan 0.000 0.474 132 V N 4.835 124.588 119.914 -0.269 0.000 2.348 132 V HA 0.326 4.446 4.120 0.000 0.000 0.270 132 V C 0.124 176.213 176.094 -0.009 0.000 1.037 132 V CA -0.563 61.671 62.300 -0.110 0.000 0.872 132 V CB 0.994 32.778 31.823 -0.066 0.000 1.002 132 V HN 0.644 nan 8.190 nan 0.000 0.464 133 V N 3.911 123.881 119.914 0.094 0.000 2.716 133 V HA 0.510 4.630 4.120 0.000 0.000 0.304 133 V C -0.038 176.177 176.094 0.203 0.000 1.053 133 V CA -0.411 61.904 62.300 0.024 0.000 0.984 133 V CB 1.842 33.480 31.823 -0.308 0.000 1.021 133 V HN 0.973 nan 8.190 nan 0.000 0.467 134 c N 4.869 123.487 118.600 0.029 0.000 2.599 134 c HA 0.628 5.198 4.570 0.000 0.000 0.354 134 c C -1.087 172.936 174.090 -0.111 0.000 1.092 134 c CA -0.787 55.559 56.329 0.030 0.000 1.280 134 c CB -0.028 42.470 42.510 -0.020 0.000 1.829 134 c HN 0.665 nan 8.230 nan 0.000 0.454 135 F N 5.790 125.853 119.950 0.190 0.000 2.420 135 F HA 0.660 5.187 4.527 0.000 0.000 0.342 135 F C 0.020 175.867 175.800 0.079 0.000 1.113 135 F CA -0.866 57.201 58.000 0.111 0.000 1.059 135 F CB 1.256 40.331 39.000 0.125 0.000 1.128 135 F HN 0.252 nan 8.300 nan 0.000 0.475 136 L N 4.317 125.698 121.223 0.263 0.000 2.356 136 L HA 0.349 4.689 4.340 0.000 0.000 0.264 136 L C -0.377 176.718 176.870 0.375 0.000 1.029 136 L CA -0.254 54.687 54.840 0.168 0.000 0.897 136 L CB 0.316 42.346 42.059 -0.049 0.000 1.256 136 L HN 0.527 nan 8.230 nan 0.000 0.444 137 N N 2.045 120.932 118.700 0.312 0.000 2.487 137 N HA 0.351 5.091 4.740 0.000 0.000 0.292 137 N C -0.514 175.167 175.510 0.284 0.000 1.108 137 N CA -0.945 52.265 53.050 0.267 0.000 0.956 137 N CB 0.666 39.222 38.487 0.115 0.000 1.176 137 N HN 0.452 nan 8.380 nan 0.000 0.484 138 N N 0.639 119.420 118.700 0.135 0.000 2.629 138 N HA -0.210 4.530 4.740 0.000 0.000 0.278 138 N C -1.554 174.051 175.510 0.159 0.000 1.102 138 N CA 0.795 53.880 53.050 0.058 0.000 0.759 138 N CB -1.263 37.253 38.487 0.048 0.000 0.911 138 N HN 0.389 nan 8.380 nan 0.000 0.553 139 F N -1.670 118.365 119.950 0.142 0.000 2.654 139 F HA 0.870 5.397 4.527 0.000 0.000 0.334 139 F C -0.494 175.524 175.800 0.364 0.000 1.078 139 F CA -1.520 56.544 58.000 0.107 0.000 0.986 139 F CB 1.418 40.346 39.000 -0.120 0.000 1.362 139 F HN 0.044 nan 8.300 nan 0.000 0.498 140 Y N 0.597 121.161 120.300 0.440 0.000 2.474 140 Y HA 0.525 5.075 4.550 0.000 0.000 0.326 140 Y C -3.104 173.133 175.900 0.561 0.000 1.160 140 Y CA -2.172 56.211 58.100 0.471 0.000 1.056 140 Y CB 2.446 41.081 38.460 0.292 0.000 1.330 140 Y HN 0.408 nan 8.280 nan 0.000 0.447 141 P HA 0.141 nan 4.420 nan 0.000 0.275 141 P C 0.083 177.322 177.300 -0.101 0.000 1.266 141 P CA -0.277 62.441 63.100 -0.636 0.000 0.793 141 P CB 0.774 32.185 31.700 -0.482 0.000 1.074 142 K N 0.074 120.162 120.400 -0.520 0.000 2.442 142 K HA -0.148 4.172 4.320 0.000 0.000 0.198 142 K C 0.084 176.694 176.600 0.017 0.000 1.044 142 K CA 0.967 56.888 56.287 -0.609 0.000 0.948 142 K CB -0.145 31.509 32.500 -1.411 0.000 0.762 142 K HN 0.330 nan 8.250 nan 0.000 0.472 143 E N 1.353 121.531 120.200 -0.037 0.000 2.265 143 E HA 0.185 4.535 4.350 0.000 0.000 0.272 143 E C -1.006 175.626 176.600 0.053 0.000 1.067 143 E CA 0.246 56.633 56.400 -0.022 0.000 0.900 143 E CB 0.308 29.927 29.700 -0.136 0.000 1.017 143 E HN 0.276 nan 8.360 nan 0.000 0.431 144 I N 3.488 124.151 120.570 0.155 0.000 2.787 144 I HA 0.281 4.451 4.170 0.000 0.000 0.294 144 I C -1.521 174.669 176.117 0.122 0.000 1.365 144 I CA -0.588 60.769 61.300 0.095 0.000 1.029 144 I CB 1.665 39.626 38.000 -0.066 0.000 1.313 144 I HN 0.460 nan 8.210 nan 0.000 0.431 145 N N 5.953 124.676 118.700 0.040 0.000 2.321 145 N HA 0.615 5.355 4.740 0.000 0.000 0.299 145 N C -2.102 173.403 175.510 -0.007 0.000 1.048 145 N CA -0.446 52.633 53.050 0.049 0.000 0.836 145 N CB 2.559 41.063 38.487 0.028 0.000 1.269 145 N HN 0.372 nan 8.380 nan 0.000 0.486 146 V N 2.907 122.825 119.914 0.007 0.000 2.604 146 V HA 0.529 4.649 4.120 0.000 0.000 0.305 146 V C -1.076 174.998 176.094 -0.032 0.000 1.043 146 V CA -0.559 61.700 62.300 -0.068 0.000 0.888 146 V CB 1.713 33.479 31.823 -0.096 0.000 0.995 146 V HN 0.778 nan 8.190 nan 0.000 0.429 147 K N 5.212 125.543 120.400 -0.115 0.000 2.427 147 K HA 0.531 4.851 4.320 0.000 0.000 0.252 147 K C -1.856 174.669 176.600 -0.124 0.000 0.931 147 K CA -0.620 55.647 56.287 -0.032 0.000 0.793 147 K CB 1.664 34.155 32.500 -0.015 0.000 1.211 147 K HN 0.658 nan 8.250 nan 0.000 0.426 148 W N 2.382 123.679 121.300 -0.006 0.000 2.578 148 W HA 0.512 5.172 4.660 0.000 0.000 0.353 148 W C -0.542 175.955 176.519 -0.037 0.000 1.088 148 W CA -0.435 56.905 57.345 -0.007 0.000 1.235 148 W CB 1.632 31.100 29.460 0.013 0.000 1.362 148 W HN 0.312 nan 8.180 nan 0.000 0.592 149 K N 2.265 122.789 120.400 0.208 0.000 2.565 149 K HA 0.413 4.733 4.320 0.000 0.000 0.251 149 K C -1.630 174.921 176.600 -0.081 0.000 0.956 149 K CA -0.865 55.441 56.287 0.032 0.000 0.809 149 K CB 2.063 34.549 32.500 -0.023 0.000 1.267 149 K HN 0.153 nan 8.250 nan 0.000 0.438 150 I N 2.700 123.140 120.570 -0.216 0.000 2.377 150 I HA 0.113 4.283 4.170 0.000 0.000 0.293 150 I C 0.042 175.934 176.117 -0.375 0.000 0.987 150 I CA -0.097 60.901 61.300 -0.504 0.000 1.185 150 I CB 1.296 38.871 38.000 -0.708 0.000 1.341 150 I HN 0.602 nan 8.210 nan 0.000 0.455 151 D N 5.788 125.973 120.400 -0.360 0.000 2.730 151 D HA -0.241 4.399 4.640 0.000 0.000 0.227 151 D C 1.235 177.459 176.300 -0.127 0.000 1.196 151 D CA 1.417 55.304 54.000 -0.187 0.000 0.620 151 D CB -0.773 39.969 40.800 -0.096 0.000 1.012 151 D HN 1.127 nan 8.370 nan 0.000 0.411 152 G N -1.094 107.632 108.800 -0.123 0.000 2.241 152 G HA2 -0.295 3.665 3.960 0.000 0.000 0.244 152 G HA3 -0.295 3.665 3.960 0.000 0.000 0.244 152 G C 0.332 175.191 174.900 -0.069 0.000 0.998 152 G CA 0.589 45.640 45.100 -0.081 0.000 0.621 152 G HN 1.110 nan 8.290 nan 0.000 0.519 153 S N -0.156 115.493 115.700 -0.085 0.000 2.532 153 S HA 0.666 5.136 4.470 0.000 0.000 0.301 153 S C -0.279 174.289 174.600 -0.053 0.000 1.083 153 S CA 0.043 58.207 58.200 -0.061 0.000 1.025 153 S CB 2.608 65.774 63.200 -0.056 0.000 1.056 153 S HN 0.720 nan 8.310 nan 0.000 0.494 154 E N 0.838 121.026 120.200 -0.020 0.000 2.465 154 E HA 0.064 4.414 4.350 0.000 0.000 0.260 154 E C -0.255 176.352 176.600 0.012 0.000 0.980 154 E CA -0.231 56.177 56.400 0.012 0.000 0.927 154 E CB 0.450 30.163 29.700 0.022 0.000 0.934 154 E HN 0.507 nan 8.360 nan 0.000 0.459 155 R N 3.741 124.270 120.500 0.048 0.000 2.246 155 R HA 0.119 4.459 4.340 0.000 0.000 0.332 155 R C 0.232 176.565 176.300 0.055 0.000 0.974 155 R CA -0.100 56.016 56.100 0.027 0.000 0.837 155 R CB 0.943 31.253 30.300 0.016 0.000 1.145 155 R HN 0.706 nan 8.270 nan 0.000 0.467 156 Q N 2.313 122.132 119.800 0.031 0.000 2.061 156 Q HA 0.174 4.514 4.340 0.000 0.000 0.195 156 Q C -0.049 175.966 176.000 0.024 0.000 0.967 156 Q CA 1.158 56.985 55.803 0.040 0.000 0.829 156 Q CB 0.203 28.960 28.738 0.031 0.000 0.900 156 Q HN 0.682 nan 8.270 nan 0.000 0.450 157 N N -2.003 116.697 118.700 0.001 0.000 2.477 157 N HA 0.364 5.104 4.740 0.000 0.000 0.284 157 N C -0.288 175.191 175.510 -0.051 0.000 1.182 157 N CA 0.447 53.489 53.050 -0.013 0.000 0.949 157 N CB 1.313 39.798 38.487 -0.003 0.000 1.204 157 N HN 0.340 nan 8.380 nan 0.000 0.526 158 G N -0.140 108.623 108.800 -0.062 0.000 2.184 158 G HA2 -0.210 3.750 3.960 0.000 0.000 0.206 158 G HA3 -0.210 3.750 3.960 0.000 0.000 0.206 158 G C -0.395 174.409 174.900 -0.159 0.000 0.995 158 G CA -0.244 44.795 45.100 -0.102 0.000 0.651 158 G HN 0.460 nan 8.290 nan 0.000 0.511 159 V N 1.419 121.259 119.914 -0.124 0.000 2.407 159 V HA 0.770 4.890 4.120 0.000 0.000 0.278 159 V C -0.064 176.019 176.094 -0.018 0.000 1.037 159 V CA -0.638 61.591 62.300 -0.117 0.000 0.900 159 V CB 1.602 33.406 31.823 -0.032 0.000 0.983 159 V HN 0.263 nan 8.190 nan 0.000 0.459 160 L N 4.888 126.105 121.223 -0.011 0.000 2.409 160 L HA 0.657 4.997 4.340 0.000 0.000 0.272 160 L C -0.648 176.253 176.870 0.051 0.000 0.980 160 L CA -0.091 54.769 54.840 0.034 0.000 0.826 160 L CB 2.019 44.084 42.059 0.011 0.000 1.268 160 L HN 0.608 nan 8.230 nan 0.000 0.407 161 D N 1.679 122.132 120.400 0.089 0.000 2.342 161 D HA 0.593 5.233 4.640 0.000 0.000 0.243 161 D C -0.950 175.394 176.300 0.073 0.000 1.019 161 D CA -0.222 53.777 54.000 -0.002 0.000 0.864 161 D CB 2.436 43.183 40.800 -0.088 0.000 1.315 161 D HN 0.305 nan 8.370 nan 0.000 0.468 162 S N 0.805 116.457 115.700 -0.080 0.000 2.548 162 S HA 0.519 4.989 4.470 0.000 0.000 0.276 162 S C -1.645 172.994 174.600 0.065 0.000 1.129 162 S CA -0.771 57.516 58.200 0.144 0.000 0.931 162 S CB 0.963 64.236 63.200 0.121 0.000 1.068 162 S HN 0.357 nan 8.310 nan 0.000 0.480 163 W N 2.820 124.203 121.300 0.140 0.000 2.689 163 W HA 0.410 5.070 4.660 0.000 0.000 0.340 163 W C 0.341 176.942 176.519 0.137 0.000 1.060 163 W CA -0.778 56.664 57.345 0.162 0.000 1.218 163 W CB 1.994 31.547 29.460 0.156 0.000 1.410 163 W HN 0.763 nan 8.180 nan 0.000 0.528 164 T N -0.940 113.829 114.554 0.358 0.000 2.912 164 T HA 0.445 4.795 4.350 0.000 0.000 0.280 164 T C -0.279 174.587 174.700 0.276 0.000 0.989 164 T CA -0.634 61.603 62.100 0.228 0.000 0.995 164 T CB 2.199 71.141 68.868 0.123 0.000 1.077 164 T HN 0.210 nan 8.240 nan 0.000 0.531 165 E N 0.173 120.475 120.200 0.170 0.000 2.280 165 E HA 0.289 4.639 4.350 0.000 0.000 0.261 165 E C -0.084 176.486 176.600 -0.050 0.000 1.088 165 E CA -0.681 55.817 56.400 0.163 0.000 0.915 165 E CB 0.564 30.326 29.700 0.103 0.000 1.141 165 E HN 0.712 nan 8.360 nan 0.000 0.433 166 Q N 1.179 120.795 119.800 -0.307 0.000 2.368 166 Q HA -0.141 4.199 4.340 0.000 0.000 0.331 166 Q C -0.733 175.104 176.000 -0.272 0.000 1.086 166 Q CA 0.322 55.713 55.803 -0.687 0.000 1.031 166 Q CB 0.322 28.730 28.738 -0.549 0.000 1.125 166 Q HN 0.423 nan 8.270 nan 0.000 0.389 167 D N 1.192 121.439 120.400 -0.254 0.000 2.424 167 D HA -0.026 4.614 4.640 0.000 0.000 0.244 167 D C 0.866 177.135 176.300 -0.050 0.000 1.134 167 D CA 0.647 54.579 54.000 -0.114 0.000 0.881 167 D CB 0.890 41.624 40.800 -0.110 0.000 1.191 167 D HN 0.590 nan 8.370 nan 0.000 0.445 168 S N 2.846 118.550 115.700 0.007 0.000 2.428 168 S HA -0.129 4.341 4.470 0.000 0.000 0.230 168 S C 1.346 175.923 174.600 -0.037 0.000 1.014 168 S CA 0.714 58.950 58.200 0.059 0.000 0.957 168 S CB -0.022 63.214 63.200 0.059 0.000 0.784 168 S HN 0.484 nan 8.310 nan 0.000 0.499 169 K N 1.401 121.769 120.400 -0.055 0.000 2.121 169 K HA 0.063 4.383 4.320 0.000 0.000 0.203 169 K C 1.460 178.023 176.600 -0.062 0.000 1.041 169 K CA 1.222 57.467 56.287 -0.069 0.000 0.969 169 K CB -0.152 32.311 32.500 -0.062 0.000 0.799 169 K HN 0.565 nan 8.250 nan 0.000 0.456 170 D N -0.889 119.474 120.400 -0.062 0.000 2.369 170 D HA 0.062 4.702 4.640 0.000 0.000 0.211 170 D C -0.148 176.099 176.300 -0.089 0.000 1.077 170 D CA -0.035 53.926 54.000 -0.065 0.000 0.842 170 D CB 0.553 41.322 40.800 -0.051 0.000 0.947 170 D HN -0.088 nan 8.370 nan 0.000 0.509 171 S N -1.020 114.621 115.700 -0.100 0.000 3.476 171 S HA -0.195 4.275 4.470 0.000 0.000 0.309 171 S C 0.590 175.105 174.600 -0.142 0.000 1.222 171 S CA 1.043 59.162 58.200 -0.134 0.000 0.922 171 S CB -2.658 60.449 63.200 -0.155 0.000 1.023 171 S HN 0.846 nan 8.310 nan 0.000 0.591 172 T N -1.548 112.920 114.554 -0.144 0.000 2.910 172 T HA 0.784 5.134 4.350 0.000 0.000 0.279 172 T C -0.370 174.125 174.700 -0.342 0.000 0.989 172 T CA -0.603 61.450 62.100 -0.079 0.000 0.968 172 T CB 1.051 69.897 68.868 -0.036 0.000 1.135 172 T HN 0.176 nan 8.240 nan 0.000 0.562 173 Y N -1.089 118.999 120.300 -0.353 0.000 2.576 173 Y HA 0.668 5.218 4.550 0.000 0.000 0.346 173 Y C 0.103 175.512 175.900 -0.818 0.000 1.018 173 Y CA -0.923 56.885 58.100 -0.487 0.000 1.050 173 Y CB 2.751 40.930 38.460 -0.469 0.000 1.280 173 Y HN 0.795 nan 8.280 nan 0.000 0.474 174 S N 2.292 117.903 115.700 -0.148 0.000 2.540 174 S HA 0.779 5.249 4.470 0.000 0.000 0.275 174 S C -1.174 173.544 174.600 0.195 0.000 1.123 174 S CA -0.916 57.332 58.200 0.079 0.000 0.907 174 S CB 1.669 64.904 63.200 0.058 0.000 1.081 174 S HN 0.621 nan 8.310 nan 0.000 0.476 175 M N 0.456 120.198 119.600 0.237 0.000 2.501 175 M HA 0.796 5.276 4.480 0.000 0.000 0.293 175 M C -0.897 175.402 176.300 -0.002 0.000 1.192 175 M CA -0.462 54.763 55.300 -0.126 0.000 0.886 175 M CB 2.216 34.389 32.600 -0.711 0.000 1.710 175 M HN 0.398 nan 8.290 nan 0.000 0.457 176 S N 1.403 117.080 115.700 -0.039 0.000 2.449 176 S HA 0.703 5.173 4.470 0.000 0.000 0.310 176 S C -1.173 173.400 174.600 -0.044 0.000 1.096 176 S CA -0.498 57.749 58.200 0.079 0.000 1.095 176 S CB 1.289 64.606 63.200 0.195 0.000 1.007 176 S HN 0.816 nan 8.310 nan 0.000 0.474 177 S N 3.492 119.196 115.700 0.006 0.000 2.498 177 S HA 0.660 5.130 4.470 0.000 0.000 0.317 177 S C -0.913 173.811 174.600 0.207 0.000 1.090 177 S CA -0.426 57.860 58.200 0.143 0.000 1.089 177 S CB 0.855 64.232 63.200 0.294 0.000 0.997 177 S HN 0.760 nan 8.310 nan 0.000 0.470 178 T N 5.325 119.913 114.554 0.056 0.000 2.812 178 T HA 0.452 4.802 4.350 0.000 0.000 0.282 178 T C -1.012 173.508 174.700 -0.300 0.000 0.990 178 T CA -0.466 61.575 62.100 -0.098 0.000 0.960 178 T CB 1.132 69.937 68.868 -0.104 0.000 0.948 178 T HN 0.520 nan 8.240 nan 0.000 0.438 179 L N 3.941 124.794 121.223 -0.617 0.000 2.280 179 L HA 0.610 4.950 4.340 0.000 0.000 0.287 179 L C -0.345 176.274 176.870 -0.417 0.000 1.023 179 L CA 0.122 54.521 54.840 -0.734 0.000 0.819 179 L CB 0.861 42.092 42.059 -1.379 0.000 1.212 179 L HN 0.576 nan 8.230 nan 0.000 0.420 180 T N 6.544 120.939 114.554 -0.265 0.000 2.824 180 T HA 0.748 5.098 4.350 0.000 0.000 0.280 180 T C -0.201 174.428 174.700 -0.118 0.000 0.995 180 T CA -0.360 61.633 62.100 -0.178 0.000 1.009 180 T CB 1.048 69.841 68.868 -0.125 0.000 0.955 180 T HN 0.533 nan 8.240 nan 0.000 0.452 181 L N 1.186 122.356 121.223 -0.088 0.000 2.389 181 L HA 0.669 5.009 4.340 0.000 0.000 0.249 181 L C 0.428 177.297 176.870 -0.001 0.000 1.083 181 L CA -1.490 53.343 54.840 -0.011 0.000 0.876 181 L CB 1.734 43.836 42.059 0.071 0.000 1.489 181 L HN 0.613 nan 8.230 nan 0.000 0.412 182 T N -3.365 111.215 114.554 0.044 0.000 2.899 182 T HA 0.208 4.558 4.350 0.000 0.000 0.284 182 T C 0.706 175.457 174.700 0.085 0.000 1.004 182 T CA -0.655 61.471 62.100 0.043 0.000 1.043 182 T CB 2.018 70.913 68.868 0.046 0.000 1.013 182 T HN 0.716 nan 8.240 nan 0.000 0.518 183 K N 0.534 120.977 120.400 0.071 0.000 2.044 183 K HA -0.213 4.107 4.320 0.000 0.000 0.210 183 K C 1.449 178.144 176.600 0.159 0.000 1.049 183 K CA 2.063 58.422 56.287 0.121 0.000 0.927 183 K CB -0.319 32.228 32.500 0.078 0.000 0.713 183 K HN 0.632 nan 8.250 nan 0.000 0.443 184 D N 0.346 120.805 120.400 0.098 0.000 2.117 184 D HA -0.203 4.437 4.640 0.000 0.000 0.197 184 D C 1.837 178.188 176.300 0.086 0.000 0.987 184 D CA 1.309 55.353 54.000 0.073 0.000 0.829 184 D CB -0.145 40.681 40.800 0.043 0.000 0.961 184 D HN 0.499 nan 8.370 nan 0.000 0.460 185 E N -0.431 119.843 120.200 0.123 0.000 2.106 185 E HA -0.220 4.130 4.350 0.000 0.000 0.192 185 E C 2.107 178.879 176.600 0.287 0.000 0.984 185 E CA 0.535 57.035 56.400 0.166 0.000 0.806 185 E CB -0.178 29.626 29.700 0.174 0.000 0.750 185 E HN 0.266 nan 8.360 nan 0.000 0.458 186 Y N 1.752 122.152 120.300 0.166 0.000 2.224 186 Y HA -0.097 4.453 4.550 0.000 0.000 0.289 186 Y C 1.297 177.328 175.900 0.218 0.000 1.146 186 Y CA 1.804 60.037 58.100 0.222 0.000 1.182 186 Y CB 0.055 38.542 38.460 0.046 0.000 0.983 186 Y HN 0.056 nan 8.280 nan 0.000 0.524 187 E N 0.071 120.264 120.200 -0.011 0.000 2.463 187 E HA -0.012 4.338 4.350 0.000 0.000 0.191 187 E C 1.230 177.751 176.600 -0.131 0.000 1.083 187 E CA 0.051 56.370 56.400 -0.135 0.000 0.872 187 E CB 0.005 29.690 29.700 -0.026 0.000 0.966 187 E HN 0.535 nan 8.360 nan 0.000 0.491 188 R N 0.139 120.538 120.500 -0.168 0.000 2.397 188 R HA 0.161 4.501 4.340 0.000 0.000 0.241 188 R C 0.229 176.161 176.300 -0.613 0.000 0.914 188 R CA 0.125 56.012 56.100 -0.355 0.000 1.071 188 R CB 0.525 30.573 30.300 -0.420 0.000 1.116 188 R HN 0.114 nan 8.270 nan 0.000 0.524 189 H N -1.485 117.552 119.070 -0.055 0.000 2.946 189 H HA 0.196 4.752 4.556 0.000 0.000 0.365 189 H C -0.145 175.131 175.328 -0.087 0.000 1.197 189 H CA -0.740 55.248 56.048 -0.101 0.000 1.131 189 H CB 2.131 31.784 29.762 -0.182 0.000 1.849 189 H HN -0.153 nan 8.280 nan 0.000 0.555 190 N N 0.135 118.838 118.700 0.004 0.000 2.724 190 N HA -0.070 4.670 4.740 0.000 0.000 0.226 190 N C -0.271 175.227 175.510 -0.019 0.000 1.030 190 N CA 0.458 53.509 53.050 0.001 0.000 1.038 190 N CB 0.480 38.958 38.487 -0.016 0.000 1.475 190 N HN 0.458 nan 8.380 nan 0.000 0.472 191 S N 0.012 115.621 115.700 -0.151 0.000 2.422 191 S HA 0.383 4.853 4.470 0.000 0.000 0.298 191 S C -1.232 173.140 174.600 -0.381 0.000 1.118 191 S CA -0.655 57.427 58.200 -0.197 0.000 1.083 191 S CB 0.166 63.288 63.200 -0.131 0.000 0.971 191 S HN 0.202 nan 8.310 nan 0.000 0.478 192 Y N 1.718 121.760 120.300 -0.430 0.000 2.331 192 Y HA 0.488 5.038 4.550 0.000 0.000 0.338 192 Y C 0.774 176.558 175.900 -0.194 0.000 0.976 192 Y CA -0.539 57.390 58.100 -0.286 0.000 1.137 192 Y CB 1.824 40.067 38.460 -0.361 0.000 1.172 192 Y HN 0.637 nan 8.280 nan 0.000 0.478 193 T N 2.628 117.214 114.554 0.053 0.000 2.885 193 T HA 0.393 4.743 4.350 0.000 0.000 0.285 193 T C -1.181 173.437 174.700 -0.138 0.000 1.019 193 T CA -0.591 61.498 62.100 -0.019 0.000 1.010 193 T CB 1.331 70.162 68.868 -0.062 0.000 1.022 193 T HN 0.725 nan 8.240 nan 0.000 0.466 194 c N 3.326 121.739 118.600 -0.311 0.000 2.322 194 c HA 0.591 5.161 4.570 0.000 0.000 0.324 194 c C -0.532 173.322 174.090 -0.394 0.000 1.249 194 c CA -0.456 55.469 56.329 -0.672 0.000 1.453 194 c CB -0.618 41.463 42.510 -0.715 0.000 2.145 194 c HN 0.928 nan 8.230 nan 0.000 0.466 195 E N 3.784 123.757 120.200 -0.379 0.000 2.165 195 E HA 0.614 4.964 4.350 0.000 0.000 0.266 195 E C -0.699 175.780 176.600 -0.201 0.000 0.889 195 E CA -0.261 56.006 56.400 -0.221 0.000 0.756 195 E CB 1.948 31.559 29.700 -0.148 0.000 1.131 195 E HN 0.831 nan 8.360 nan 0.000 0.411 196 A N 2.825 125.551 122.820 -0.157 0.000 2.303 196 A HA 0.552 4.872 4.320 0.000 0.000 0.320 196 A C -0.382 177.151 177.584 -0.084 0.000 1.192 196 A CA -0.541 51.413 52.037 -0.139 0.000 0.821 196 A CB 1.173 20.072 19.000 -0.169 0.000 1.188 196 A HN 0.472 nan 8.150 nan 0.000 0.492 197 T N 3.090 117.609 114.554 -0.057 0.000 2.797 197 T HA 0.597 4.947 4.350 0.000 0.000 0.279 197 T C -0.718 173.999 174.700 0.027 0.000 0.991 197 T CA -0.139 61.952 62.100 -0.016 0.000 0.979 197 T CB 0.577 69.433 68.868 -0.019 0.000 0.943 197 T HN 0.724 nan 8.240 nan 0.000 0.444 198 H N 1.671 120.698 119.070 -0.072 0.000 3.046 198 H HA 0.293 4.849 4.556 0.000 0.000 0.363 198 H C 0.656 175.974 175.328 -0.016 0.000 1.203 198 H CA -0.656 55.355 56.048 -0.062 0.000 1.169 198 H CB 1.919 31.616 29.762 -0.107 0.000 1.851 198 H HN 0.490 nan 8.280 nan 0.000 0.546 199 K N 1.125 121.314 120.400 -0.353 0.000 2.144 199 K HA -0.167 4.153 4.320 0.000 0.000 0.209 199 K C 1.564 178.209 176.600 0.075 0.000 1.047 199 K CA 2.609 58.814 56.287 -0.138 0.000 0.927 199 K CB -0.472 31.899 32.500 -0.215 0.000 0.716 199 K HN 0.688 nan 8.250 nan 0.000 0.454 200 T N -2.501 112.241 114.554 0.314 0.000 3.139 200 T HA -0.015 4.335 4.350 0.000 0.000 0.267 200 T C 0.596 175.375 174.700 0.130 0.000 1.164 200 T CA 0.603 62.847 62.100 0.240 0.000 1.075 200 T CB -0.267 68.762 68.868 0.269 0.000 0.904 200 T HN 0.150 nan 8.240 nan 0.000 0.540 201 S N -0.648 115.112 115.700 0.101 0.000 2.558 201 S HA 0.422 4.892 4.470 0.000 0.000 0.277 201 S C 0.894 175.514 174.600 0.033 0.000 1.143 201 S CA -0.037 58.196 58.200 0.055 0.000 0.865 201 S CB 1.161 64.389 63.200 0.046 0.000 1.102 201 S HN 0.365 nan 8.310 nan 0.000 0.454 202 T N 0.889 115.455 114.554 0.020 0.000 2.732 202 T HA 0.114 4.464 4.350 0.000 0.000 0.261 202 T C 1.153 175.856 174.700 0.004 0.000 1.040 202 T CA 1.194 63.299 62.100 0.009 0.000 1.145 202 T CB -0.992 67.879 68.868 0.006 0.000 0.866 202 T HN 1.184 nan 8.240 nan 0.000 0.427 203 S N 3.165 118.866 115.700 0.003 0.000 2.549 203 S HA 0.472 4.942 4.470 0.000 0.000 0.279 203 S C -2.754 171.841 174.600 -0.007 0.000 1.321 203 S CA -1.373 56.824 58.200 -0.004 0.000 1.054 203 S CB 0.480 63.678 63.200 -0.004 0.000 0.899 203 S HN 0.215 nan 8.310 nan 0.000 0.497 204 P HA 0.349 nan 4.420 nan 0.000 0.274 204 P C -0.634 176.645 177.300 -0.036 0.000 1.237 204 P CA -0.610 62.473 63.100 -0.029 0.000 0.793 204 P CB 0.378 32.053 31.700 -0.042 0.000 0.977 205 I N 1.282 121.823 120.570 -0.049 0.000 2.352 205 I HA 0.152 4.322 4.170 0.000 0.000 0.290 205 I C -0.199 175.876 176.117 -0.071 0.000 1.036 205 I CA -0.410 60.859 61.300 -0.051 0.000 1.336 205 I CB 0.661 38.626 38.000 -0.057 0.000 1.407 205 I HN -0.050 nan 8.210 nan 0.000 0.497 206 V N 6.749 126.628 119.914 -0.059 0.000 2.483 206 V HA 0.458 4.578 4.120 0.000 0.000 0.295 206 V C -0.166 175.893 176.094 -0.057 0.000 1.035 206 V CA -0.655 61.603 62.300 -0.070 0.000 0.896 206 V CB 1.867 33.657 31.823 -0.054 0.000 0.986 206 V HN 0.587 nan 8.190 nan 0.000 0.447 207 K N 2.681 123.039 120.400 -0.071 0.000 2.535 207 K HA 0.747 5.067 4.320 0.000 0.000 0.250 207 K C -0.805 175.792 176.600 -0.005 0.000 0.948 207 K CA -0.125 56.141 56.287 -0.036 0.000 0.796 207 K CB 2.074 34.545 32.500 -0.048 0.000 1.216 207 K HN 0.995 nan 8.250 nan 0.000 0.432 208 S N 1.797 117.532 115.700 0.058 0.000 2.615 208 S HA 0.820 5.290 4.470 0.000 0.000 0.269 208 S C -1.281 173.457 174.600 0.231 0.000 1.161 208 S CA -0.987 57.280 58.200 0.111 0.000 0.817 208 S CB 0.827 64.030 63.200 0.004 0.000 1.131 208 S HN 0.544 nan 8.310 nan 0.000 0.467 209 F N -0.909 119.100 119.950 0.098 0.000 2.685 209 F HA 0.797 5.324 4.527 0.000 0.000 0.315 209 F C -1.365 174.524 175.800 0.148 0.000 1.126 209 F CA -1.011 57.047 58.000 0.096 0.000 0.950 209 F CB 0.923 39.973 39.000 0.084 0.000 1.360 209 F HN 0.565 nan 8.300 nan 0.000 0.469 210 N N 0.984 119.842 118.700 0.263 0.000 2.319 210 N HA 0.413 5.153 4.740 0.000 0.000 0.305 210 N C 0.269 175.966 175.510 0.312 0.000 1.103 210 N CA -0.759 52.380 53.050 0.149 0.000 0.815 210 N CB 2.626 41.171 38.487 0.095 0.000 1.288 210 N HN 0.688 nan 8.380 nan 0.000 0.493 211 R N 0.775 121.412 120.500 0.228 0.000 2.075 211 R HA -0.085 4.255 4.340 0.000 0.000 0.232 211 R C 1.564 177.946 176.300 0.137 0.000 1.126 211 R CA 1.071 57.300 56.100 0.216 0.000 0.963 211 R CB -0.083 30.230 30.300 0.022 0.000 0.858 211 R HN 0.616 nan 8.270 nan 0.000 0.435 212 N N 1.156 119.909 118.700 0.087 0.000 2.443 212 N HA -0.196 4.544 4.740 0.000 0.000 0.184 212 N C 0.886 176.438 175.510 0.069 0.000 1.037 212 N CA 1.272 54.357 53.050 0.059 0.000 0.896 212 N CB -0.023 38.485 38.487 0.035 0.000 0.959 212 N HN 0.388 nan 8.380 nan 0.000 0.442 213 E N -0.264 119.997 120.200 0.101 0.000 2.190 213 E HA 0.071 4.421 4.350 0.000 0.000 0.191 213 E C 0.845 177.496 176.600 0.086 0.000 0.978 213 E CA 0.801 57.254 56.400 0.089 0.000 0.839 213 E CB 0.280 30.043 29.700 0.105 0.000 0.787 213 E HN 0.647 nan 8.360 nan 0.000 0.473 214 C N 0.000 119.371 119.300 0.118 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.071 59.018 0.088 0.000 1.963 214 C CB 0.000 27.766 27.740 0.044 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568