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 3mmt_1_D DATA FIRST_RESID 0 DATA SEQUENCE SMNERLEDIA LTLVGAGKGI LAADESTATI GKRFESIGVE CTEDNRRAYR DATA SEQUENCE EMLFTAKEAM ESAISGVILF DETLRQKAST GQMLTDLIRD AGAVPGIKVD DATA SEQUENCE TGAKPLAAFP QETITEGLDG LRERLKDYYT LGARFAKWRA VIAIDAQTLP DATA SEQUENCE TRGAISQNAQ ALARYAALCQ EAGLVPIVEP EVLMDGPSRQ HSITRCFEVT DATA SEQUENCE KVVLHTVFKE LFEARVLFEG MILKPNMVID GKDARIASVE EVAEKTVHVL DATA SEQUENCE KQTVPAAVPG IAFLSGGQTD EEATAHLSAM NALGALPWKL TFSYGRALQA DATA SEQUENCE AALKAWAGKN ENIVVAQKAF CHRARMNHLA ALGQWTKDQE K 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.593 174.600 -0.011 0.000 1.055 0 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 0 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 1 M N 3.458 123.046 119.600 -0.021 0.000 2.067 1 M HA 0.132 4.597 4.480 -0.026 0.000 0.260 1 M C 1.363 177.653 176.300 -0.016 0.000 1.069 1 M CA 2.201 57.486 55.300 -0.025 0.000 1.117 1 M CB -1.152 31.422 32.600 -0.043 0.000 1.334 1 M HN 0.369 nan 8.290 nan 0.000 0.407 2 N N 0.780 119.468 118.700 -0.020 0.000 2.061 2 N HA -0.184 4.540 4.740 -0.026 0.000 0.193 2 N C 1.911 177.421 175.510 -0.000 0.000 1.030 2 N CA 2.437 55.478 53.050 -0.014 0.000 0.856 2 N CB -0.941 37.534 38.487 -0.019 0.000 1.023 2 N HN 0.698 nan 8.380 nan 0.000 0.424 3 E N 1.451 121.651 120.200 -0.000 0.000 2.110 3 E HA -0.114 4.221 4.350 -0.026 0.000 0.193 3 E C 2.096 178.704 176.600 0.013 0.000 0.988 3 E CA 1.271 57.674 56.400 0.006 0.000 0.804 3 E CB -0.566 29.136 29.700 0.004 0.000 0.745 3 E HN 0.424 nan 8.360 nan 0.000 0.458 4 R N -0.662 119.848 120.500 0.016 0.000 2.073 4 R HA 0.111 4.436 4.340 -0.026 0.000 0.229 4 R C 2.685 179.007 176.300 0.037 0.000 1.120 4 R CA 1.188 57.306 56.100 0.030 0.000 0.967 4 R CB -0.399 29.925 30.300 0.040 0.000 0.862 4 R HN 0.398 nan 8.270 nan 0.000 0.436 5 L N 0.667 121.909 121.223 0.031 0.000 2.046 5 L HA -0.195 4.129 4.340 -0.026 0.000 0.208 5 L C 2.252 179.140 176.870 0.030 0.000 1.077 5 L CA 1.515 56.376 54.840 0.035 0.000 0.747 5 L CB -0.436 41.636 42.059 0.022 0.000 0.896 5 L HN 0.221 nan 8.230 nan 0.000 0.432 6 E N 0.022 120.237 120.200 0.024 0.000 2.085 6 E HA -0.236 4.098 4.350 -0.026 0.000 0.194 6 E C 1.795 178.404 176.600 0.016 0.000 0.994 6 E CA 1.470 57.884 56.400 0.023 0.000 0.801 6 E CB -0.081 29.632 29.700 0.022 0.000 0.743 6 E HN 0.483 nan 8.360 nan 0.000 0.453 7 D N 0.476 120.886 120.400 0.016 0.000 2.117 7 D HA -0.109 4.515 4.640 -0.026 0.000 0.198 7 D C 2.028 178.331 176.300 0.006 0.000 0.982 7 D CA 0.780 54.786 54.000 0.011 0.000 0.828 7 D CB -0.181 40.628 40.800 0.014 0.000 0.967 7 D HN 0.177 nan 8.370 nan 0.000 0.464 8 I N 1.358 121.938 120.570 0.017 0.000 2.142 8 I HA -0.277 3.877 4.170 -0.026 0.000 0.240 8 I C 2.541 178.643 176.117 -0.024 0.000 1.078 8 I CA 1.165 62.474 61.300 0.014 0.000 1.343 8 I CB -0.289 37.744 38.000 0.055 0.000 1.046 8 I HN -0.081 nan 8.210 nan 0.000 0.405 9 A N 1.018 123.828 122.820 -0.017 0.000 1.892 9 A HA -0.217 4.087 4.320 -0.026 0.000 0.218 9 A C 2.319 179.870 177.584 -0.056 0.000 1.188 9 A CA 1.720 53.732 52.037 -0.043 0.000 0.631 9 A CB -1.063 17.933 19.000 -0.006 0.000 0.822 9 A HN 0.399 nan 8.150 nan 0.000 0.447 10 L N -0.838 120.367 121.223 -0.029 0.000 2.042 10 L HA -0.187 4.137 4.340 -0.026 0.000 0.210 10 L C 2.802 179.644 176.870 -0.046 0.000 1.076 10 L CA 1.833 56.656 54.840 -0.028 0.000 0.749 10 L CB -0.890 41.164 42.059 -0.009 0.000 0.893 10 L HN 0.376 nan 8.230 nan 0.000 0.432 11 T N 0.123 114.649 114.554 -0.048 0.000 2.788 11 T HA -0.155 4.180 4.350 -0.026 0.000 0.268 11 T C 1.913 176.554 174.700 -0.098 0.000 1.044 11 T CA 1.110 63.177 62.100 -0.055 0.000 1.139 11 T CB -0.202 68.642 68.868 -0.039 0.000 0.867 11 T HN 0.215 nan 8.240 nan 0.000 0.454 12 L N 1.249 122.385 121.223 -0.145 0.000 2.275 12 L HA 0.001 4.326 4.340 -0.026 0.000 0.215 12 L C 2.047 178.780 176.870 -0.228 0.000 1.119 12 L CA 0.766 55.463 54.840 -0.238 0.000 0.790 12 L CB -0.252 41.590 42.059 -0.362 0.000 0.919 12 L HN 0.273 nan 8.230 nan 0.000 0.443 13 V N -4.631 115.185 119.914 -0.163 0.000 3.276 13 V HA 0.443 4.548 4.120 -0.026 0.000 0.319 13 V C 0.771 176.810 176.094 -0.092 0.000 1.427 13 V CA -0.214 61.996 62.300 -0.150 0.000 1.102 13 V CB -0.283 31.470 31.823 -0.117 0.000 1.020 13 V HN 0.092 nan 8.190 nan 0.000 0.456 14 G N -0.418 108.339 108.800 -0.072 0.000 2.448 14 G HA2 0.571 4.516 3.960 -0.026 0.000 0.285 14 G HA3 0.571 4.516 3.960 -0.026 0.000 0.285 14 G C 0.747 175.642 174.900 -0.009 0.000 1.176 14 G CA -0.022 45.059 45.100 -0.031 0.000 0.852 14 G HN 1.693 nan 8.290 nan 0.000 0.530 15 A N -0.318 122.512 122.820 0.016 0.000 2.872 15 A HA 0.261 4.565 4.320 -0.026 0.000 0.273 15 A C 1.937 179.584 177.584 0.105 0.000 1.442 15 A CA 1.577 53.644 52.037 0.051 0.000 0.801 15 A CB -1.485 17.543 19.000 0.045 0.000 1.031 15 A HN 3.007 nan 8.150 nan 0.000 0.582 16 G N -1.834 107.009 108.800 0.072 0.000 2.198 16 G HA2 -0.292 3.652 3.960 -0.026 0.000 0.260 16 G HA3 -0.292 3.652 3.960 -0.026 0.000 0.260 16 G C 0.072 175.115 174.900 0.238 0.000 1.025 16 G CA 1.296 46.453 45.100 0.095 0.000 0.769 16 G HN 1.135 nan 8.290 nan 0.000 0.507 17 K N -0.668 119.783 120.400 0.085 0.000 2.211 17 K HA 0.775 5.079 4.320 -0.026 0.000 0.237 17 K C 0.523 176.916 176.600 -0.344 0.000 1.002 17 K CA -0.216 56.079 56.287 0.013 0.000 0.885 17 K CB 1.994 34.483 32.500 -0.017 0.000 1.136 17 K HN 0.452 nan 8.250 nan 0.000 0.448 18 G N 0.224 108.636 108.800 -0.647 0.000 2.645 18 G HA2 0.514 4.459 3.960 -0.026 0.000 0.292 18 G HA3 0.514 4.459 3.960 -0.026 0.000 0.292 18 G C -1.413 173.059 174.900 -0.713 0.000 1.415 18 G CA -0.834 43.425 45.100 -1.402 0.000 0.785 18 G HN 0.409 nan 8.290 nan 0.000 0.483 19 I N 0.558 120.803 120.570 -0.542 0.000 2.353 19 I HA 0.288 4.442 4.170 -0.026 0.000 0.293 19 I C -0.392 175.836 176.117 0.186 0.000 0.992 19 I CA -0.648 60.590 61.300 -0.104 0.000 1.268 19 I CB 1.784 39.710 38.000 -0.123 0.000 1.387 19 I HN 0.282 nan 8.210 nan 0.000 0.478 20 L N 7.748 129.119 121.223 0.246 0.000 2.283 20 L HA 0.458 4.782 4.340 -0.026 0.000 0.287 20 L C 0.355 177.367 176.870 0.237 0.000 1.073 20 L CA -0.061 54.959 54.840 0.301 0.000 0.822 20 L CB 0.574 42.825 42.059 0.319 0.000 1.186 20 L HN 0.665 nan 8.230 nan 0.000 0.436 21 A N 5.077 128.038 122.820 0.236 0.000 2.671 21 A HA 0.615 4.920 4.320 -0.026 0.000 0.306 21 A C 0.792 178.472 177.584 0.159 0.000 1.473 21 A CA 0.224 52.376 52.037 0.192 0.000 1.155 21 A CB -0.338 18.777 19.000 0.191 0.000 1.123 21 A HN 1.047 nan 8.150 nan 0.000 0.545 22 A N 2.473 125.385 122.820 0.155 0.000 2.574 22 A HA 0.276 4.580 4.320 -0.026 0.000 0.283 22 A C 0.773 178.430 177.584 0.121 0.000 1.270 22 A CA 0.313 52.433 52.037 0.138 0.000 0.945 22 A CB -0.045 19.084 19.000 0.216 0.000 1.127 22 A HN 0.739 nan 8.150 nan 0.000 0.522 23 D N -0.111 120.350 120.400 0.102 0.000 2.336 23 D HA 0.032 4.656 4.640 -0.026 0.000 0.228 23 D C -0.522 175.788 176.300 0.017 0.000 1.120 23 D CA -0.119 53.944 54.000 0.105 0.000 0.839 23 D CB -0.086 40.771 40.800 0.095 0.000 0.932 23 D HN 0.353 nan 8.370 nan 0.000 0.509 24 E N 1.328 121.497 120.200 -0.051 0.000 2.465 24 E HA 0.075 4.410 4.350 -0.026 0.000 0.260 24 E C 0.639 176.971 176.600 -0.446 0.000 0.980 24 E CA -0.007 56.285 56.400 -0.180 0.000 0.927 24 E CB 0.604 30.218 29.700 -0.143 0.000 0.934 24 E HN 0.272 nan 8.360 nan 0.000 0.459 25 S N 1.836 117.161 115.700 -0.625 0.000 2.617 25 S HA 0.054 4.508 4.470 -0.026 0.000 0.259 25 S C 1.118 175.289 174.600 -0.715 0.000 1.301 25 S CA -0.342 57.173 58.200 -1.141 0.000 0.984 25 S CB 0.939 63.682 63.200 -0.762 0.000 0.954 25 S HN 0.534 nan 8.310 nan 0.000 0.572 26 T N 1.815 115.985 114.554 -0.641 0.000 2.624 26 T HA -0.192 4.143 4.350 -0.026 0.000 0.268 26 T C 2.168 176.721 174.700 -0.244 0.000 1.041 26 T CA 1.933 63.850 62.100 -0.306 0.000 1.159 26 T CB -1.157 67.634 68.868 -0.129 0.000 0.863 26 T HN 0.839 nan 8.240 nan 0.000 0.434 27 A N 1.067 123.762 122.820 -0.208 0.000 1.902 27 A HA -0.139 4.165 4.320 -0.026 0.000 0.217 27 A C 2.588 180.074 177.584 -0.163 0.000 1.181 27 A CA 2.190 54.137 52.037 -0.151 0.000 0.623 27 A CB -1.230 17.700 19.000 -0.117 0.000 0.818 27 A HN 0.505 nan 8.150 nan 0.000 0.443 28 T N -0.281 114.150 114.554 -0.205 0.000 2.770 28 T HA -0.081 4.254 4.350 -0.026 0.000 0.263 28 T C 1.831 176.417 174.700 -0.191 0.000 1.039 28 T CA 1.400 63.396 62.100 -0.174 0.000 1.142 28 T CB -0.297 68.466 68.868 -0.176 0.000 0.868 28 T HN 0.340 nan 8.240 nan 0.000 0.435 29 I N 1.689 122.093 120.570 -0.277 0.000 2.286 29 I HA -0.009 4.145 4.170 -0.026 0.000 0.248 29 I C 2.429 178.281 176.117 -0.442 0.000 1.115 29 I CA 1.018 62.083 61.300 -0.391 0.000 1.392 29 I CB -0.837 36.854 38.000 -0.516 0.000 1.065 29 I HN 0.261 nan 8.210 nan 0.000 0.418 30 G N 0.014 108.629 108.800 -0.308 0.000 2.442 30 G HA2 -0.352 3.593 3.960 -0.026 0.000 0.219 30 G HA3 -0.352 3.593 3.960 -0.026 0.000 0.219 30 G C 1.826 176.695 174.900 -0.051 0.000 1.141 30 G CA 1.341 46.345 45.100 -0.159 0.000 0.763 30 G HN 0.513 nan 8.290 nan 0.000 0.554 31 K N 0.876 121.237 120.400 -0.066 0.000 2.026 31 K HA -0.026 4.278 4.320 -0.026 0.000 0.208 31 K C 2.457 179.065 176.600 0.013 0.000 1.048 31 K CA 1.609 57.882 56.287 -0.024 0.000 0.929 31 K CB -0.575 31.902 32.500 -0.038 0.000 0.713 31 K HN 0.272 nan 8.250 nan 0.000 0.439 32 R N -0.665 119.839 120.500 0.007 0.000 2.073 32 R HA 0.079 4.404 4.340 -0.026 0.000 0.234 32 R C 2.324 178.740 176.300 0.193 0.000 1.134 32 R CA 1.477 57.619 56.100 0.069 0.000 0.952 32 R CB -0.875 29.455 30.300 0.050 0.000 0.850 32 R HN 0.632 nan 8.270 nan 0.000 0.433 33 F N 1.373 121.283 119.950 -0.066 0.000 2.134 33 F HA -0.238 4.275 4.527 -0.023 0.000 0.299 33 F C 3.180 178.954 175.800 -0.044 0.000 1.097 33 F CA 1.130 59.099 58.000 -0.053 0.000 1.264 33 F CB -0.277 38.706 39.000 -0.028 0.000 1.001 33 F HN 0.272 nan 8.300 nan 0.000 0.479 34 E N 0.571 120.866 120.200 0.158 0.000 2.077 34 E HA -0.223 4.111 4.350 -0.026 0.000 0.193 34 E C 2.110 178.729 176.600 0.031 0.000 0.989 34 E CA 1.531 57.972 56.400 0.068 0.000 0.800 34 E CB -1.393 28.332 29.700 0.042 0.000 0.746 34 E HN 0.532 nan 8.360 nan 0.000 0.452 35 S N 1.005 116.726 115.700 0.035 0.000 2.368 35 S HA -0.087 4.368 4.470 -0.026 0.000 0.226 35 S C 2.152 176.750 174.600 -0.003 0.000 1.044 35 S CA 2.258 60.467 58.200 0.015 0.000 1.062 35 S CB -0.756 62.456 63.200 0.020 0.000 0.931 35 S HN 1.081 nan 8.310 nan 0.000 0.440 36 I N -3.005 117.559 120.570 -0.012 0.000 3.810 36 I HA 0.555 4.709 4.170 -0.026 0.000 0.322 36 I C 1.141 177.209 176.117 -0.082 0.000 1.288 36 I CA 0.351 61.622 61.300 -0.049 0.000 1.143 36 I CB -0.318 37.641 38.000 -0.069 0.000 1.012 36 I HN 0.357 nan 8.210 nan 0.000 0.423 37 G N 1.263 110.028 108.800 -0.058 0.000 2.147 37 G HA2 -0.200 3.744 3.960 -0.026 0.000 0.244 37 G HA3 -0.200 3.744 3.960 -0.026 0.000 0.244 37 G C -0.026 174.814 174.900 -0.100 0.000 1.005 37 G CA 0.150 45.209 45.100 -0.068 0.000 0.713 37 G HN 0.354 nan 8.290 nan 0.000 0.515 38 V N 0.469 120.314 119.914 -0.116 0.000 2.435 38 V HA 0.454 4.558 4.120 -0.026 0.000 0.290 38 V C 0.701 176.787 176.094 -0.014 0.000 1.030 38 V CA -0.813 61.382 62.300 -0.175 0.000 0.881 38 V CB 1.855 33.415 31.823 -0.439 0.000 0.983 38 V HN 0.452 nan 8.190 nan 0.000 0.445 39 E N 2.765 122.966 120.200 0.002 0.000 2.415 39 E HA -0.001 4.333 4.350 -0.026 0.000 0.263 39 E C -0.314 176.421 176.600 0.225 0.000 0.995 39 E CA -0.308 56.142 56.400 0.084 0.000 0.915 39 E CB 0.692 30.417 29.700 0.042 0.000 0.951 39 E HN 0.811 nan 8.360 nan 0.000 0.449 40 C N 6.471 125.911 119.300 0.234 0.000 2.400 40 C HA 0.228 4.673 4.460 -0.026 0.000 0.457 40 C C 0.434 175.512 174.990 0.147 0.000 1.020 40 C CA -0.278 58.889 59.018 0.250 0.000 1.258 40 C CB -2.190 25.590 27.740 0.066 0.000 1.532 40 C HN 0.654 nan 8.230 nan 0.000 0.537 41 T N -0.181 114.486 114.554 0.189 0.000 2.927 41 T HA 0.291 4.625 4.350 -0.026 0.000 0.281 41 T C 1.011 175.797 174.700 0.142 0.000 0.998 41 T CA -0.430 61.749 62.100 0.132 0.000 1.019 41 T CB 1.310 70.249 68.868 0.119 0.000 1.061 41 T HN 0.640 nan 8.240 nan 0.000 0.518 42 E N 0.155 120.418 120.200 0.104 0.000 2.110 42 E HA -0.210 4.124 4.350 -0.026 0.000 0.193 42 E C 1.440 178.115 176.600 0.124 0.000 0.988 42 E CA 1.550 58.011 56.400 0.102 0.000 0.804 42 E CB -0.160 29.588 29.700 0.079 0.000 0.745 42 E HN 0.852 nan 8.360 nan 0.000 0.458 43 D N -0.475 120.001 120.400 0.126 0.000 2.149 43 D HA -0.117 4.508 4.640 -0.026 0.000 0.201 43 D C 1.712 178.131 176.300 0.199 0.000 0.972 43 D CA 1.052 55.132 54.000 0.134 0.000 0.835 43 D CB 0.068 40.933 40.800 0.108 0.000 0.966 43 D HN 0.106 nan 8.370 nan 0.000 0.476 44 N N 0.165 119.026 118.700 0.268 0.000 2.188 44 N HA -0.076 4.649 4.740 -0.026 0.000 0.184 44 N C 1.730 177.560 175.510 0.532 0.000 1.018 44 N CA 0.632 53.944 53.050 0.438 0.000 0.858 44 N CB -0.100 38.652 38.487 0.441 0.000 0.989 44 N HN 0.268 nan 8.380 nan 0.000 0.426 45 R N 0.721 121.483 120.500 0.435 0.000 2.073 45 R HA -0.018 4.306 4.340 -0.026 0.000 0.234 45 R C 2.289 178.683 176.300 0.156 0.000 1.134 45 R CA 0.852 57.132 56.100 0.300 0.000 0.952 45 R CB -0.239 30.120 30.300 0.098 0.000 0.850 45 R HN 0.224 nan 8.270 nan 0.000 0.433 46 R N 1.006 121.576 120.500 0.116 0.000 2.080 46 R HA -0.158 4.167 4.340 -0.026 0.000 0.236 46 R C 2.209 178.501 176.300 -0.015 0.000 1.137 46 R CA 1.830 57.957 56.100 0.046 0.000 0.943 46 R CB -0.371 29.968 30.300 0.064 0.000 0.846 46 R HN 0.246 nan 8.270 nan 0.000 0.431 47 A N 0.236 123.091 122.820 0.059 0.000 1.908 47 A HA -0.240 4.064 4.320 -0.026 0.000 0.218 47 A C 2.068 179.525 177.584 -0.213 0.000 1.181 47 A CA 1.553 53.610 52.037 0.034 0.000 0.627 47 A CB -0.967 18.178 19.000 0.242 0.000 0.818 47 A HN 0.663 nan 8.150 nan 0.000 0.445 48 Y N 0.419 120.414 120.300 -0.508 0.000 2.145 48 Y HA -0.170 4.364 4.550 -0.027 0.000 0.286 48 Y C 2.411 177.882 175.900 -0.715 0.000 1.145 48 Y CA 2.096 59.573 58.100 -1.038 0.000 1.148 48 Y CB -0.465 37.491 38.460 -0.839 0.000 0.981 48 Y HN 0.262 nan 8.280 nan 0.000 0.507 49 R N 0.235 120.269 120.500 -0.777 0.000 2.090 49 R HA -0.112 4.212 4.340 -0.026 0.000 0.228 49 R C 2.381 177.959 176.300 -1.204 0.000 1.110 49 R CA 1.339 56.747 56.100 -1.154 0.000 0.973 49 R CB -0.350 29.489 30.300 -0.768 0.000 0.869 49 R HN 0.508 nan 8.270 nan 0.000 0.440 50 E N 0.421 120.259 120.200 -0.604 0.000 2.085 50 E HA -0.270 4.065 4.350 -0.026 0.000 0.194 50 E C 1.912 178.310 176.600 -0.337 0.000 0.994 50 E CA 1.306 57.506 56.400 -0.332 0.000 0.801 50 E CB -0.010 29.610 29.700 -0.134 0.000 0.743 50 E HN 0.175 nan 8.360 nan 0.000 0.453 51 M N 0.701 120.045 119.600 -0.428 0.000 2.108 51 M HA -0.183 4.282 4.480 -0.026 0.000 0.261 51 M C 1.992 178.090 176.300 -0.336 0.000 1.066 51 M CA 1.476 56.577 55.300 -0.333 0.000 1.107 51 M CB -0.383 31.969 32.600 -0.414 0.000 1.356 51 M HN 0.245 nan 8.290 nan 0.000 0.406 52 L N -0.631 120.210 121.223 -0.636 0.000 2.027 52 L HA -0.193 4.132 4.340 -0.026 0.000 0.206 52 L C 2.222 179.022 176.870 -0.117 0.000 1.074 52 L CA 0.981 55.453 54.840 -0.614 0.000 0.745 52 L CB -0.826 40.616 42.059 -1.028 0.000 0.898 52 L HN 0.157 nan 8.230 nan 0.000 0.433 53 F N -0.217 119.638 119.950 -0.158 0.000 2.558 53 F HA -0.074 4.437 4.527 -0.027 0.000 0.298 53 F C 2.551 178.354 175.800 0.006 0.000 1.119 53 F CA 1.018 58.989 58.000 -0.048 0.000 1.451 53 F CB -1.569 37.390 39.000 -0.068 0.000 1.091 53 F HN 0.161 nan 8.300 nan 0.000 0.563 54 T N -2.556 112.087 114.554 0.148 0.000 3.122 54 T HA 0.466 4.801 4.350 -0.026 0.000 0.250 54 T C 0.913 175.681 174.700 0.114 0.000 1.067 54 T CA 0.122 62.287 62.100 0.108 0.000 0.966 54 T CB -0.479 68.425 68.868 0.060 0.000 1.002 54 T HN 0.101 nan 8.240 nan 0.000 0.542 55 A N 1.201 124.124 122.820 0.172 0.000 2.797 55 A HA 0.619 4.923 4.320 -0.026 0.000 0.296 55 A C 1.767 179.433 177.584 0.136 0.000 1.580 55 A CA 0.085 52.236 52.037 0.189 0.000 1.277 55 A CB -0.650 18.568 19.000 0.363 0.000 1.101 55 A HN 0.629 nan 8.150 nan 0.000 0.562 56 K N 1.270 121.722 120.400 0.085 0.000 2.015 56 K HA -0.195 4.109 4.320 -0.026 0.000 0.216 56 K C 2.062 178.681 176.600 0.032 0.000 1.052 56 K CA 2.792 59.113 56.287 0.057 0.000 0.937 56 K CB -1.497 31.027 32.500 0.040 0.000 0.719 56 K HN 1.033 nan 8.250 nan 0.000 0.446 57 E N 0.340 120.547 120.200 0.011 0.000 2.051 57 E HA 0.117 4.452 4.350 -0.026 0.000 0.192 57 E C 2.552 179.117 176.600 -0.060 0.000 0.991 57 E CA 2.091 58.478 56.400 -0.022 0.000 0.799 57 E CB -1.086 28.600 29.700 -0.022 0.000 0.748 57 E HN 0.949 nan 8.360 nan 0.000 0.449 58 A N 0.215 122.978 122.820 -0.096 0.000 1.877 58 A HA -0.097 4.208 4.320 -0.026 0.000 0.216 58 A C 2.444 179.992 177.584 -0.061 0.000 1.186 58 A CA 2.265 54.180 52.037 -0.203 0.000 0.620 58 A CB -0.307 18.351 19.000 -0.570 0.000 0.822 58 A HN 0.466 nan 8.150 nan 0.000 0.443 59 M N -0.496 119.135 119.600 0.051 0.000 2.175 59 M HA -0.094 4.370 4.480 -0.026 0.000 0.264 59 M C 1.902 178.225 176.300 0.039 0.000 1.063 59 M CA 1.350 56.711 55.300 0.102 0.000 1.119 59 M CB -1.298 31.387 32.600 0.142 0.000 1.377 59 M HN 0.535 nan 8.290 nan 0.000 0.415 60 E N 0.031 120.237 120.200 0.010 0.000 2.076 60 E HA -0.101 4.234 4.350 -0.026 0.000 0.190 60 E C 2.060 178.635 176.600 -0.041 0.000 0.979 60 E CA 1.634 58.029 56.400 -0.010 0.000 0.807 60 E CB 0.080 29.774 29.700 -0.010 0.000 0.761 60 E HN 0.528 nan 8.360 nan 0.000 0.454 61 S N -0.407 115.245 115.700 -0.080 0.000 2.483 61 S HA 0.246 4.700 4.470 -0.026 0.000 0.221 61 S C 1.805 176.259 174.600 -0.242 0.000 1.030 61 S CA 0.306 58.405 58.200 -0.168 0.000 0.925 61 S CB 0.787 63.864 63.200 -0.205 0.000 0.795 61 S HN 0.190 nan 8.310 nan 0.000 0.511 62 A N 0.739 123.485 122.820 -0.123 0.000 2.070 62 A HA 0.530 4.835 4.320 -0.026 0.000 0.202 62 A C 0.482 178.153 177.584 0.145 0.000 1.277 62 A CA -0.052 51.989 52.037 0.006 0.000 0.872 62 A CB 0.207 19.229 19.000 0.036 0.000 0.933 62 A HN 0.434 nan 8.150 nan 0.000 0.475 63 I N 2.174 122.806 120.570 0.102 0.000 2.307 63 I HA 0.161 4.315 4.170 -0.026 0.000 0.289 63 I C 1.382 177.520 176.117 0.034 0.000 1.021 63 I CA 0.184 61.559 61.300 0.124 0.000 1.224 63 I CB 0.633 38.747 38.000 0.191 0.000 1.376 63 I HN 0.338 nan 8.210 nan 0.000 0.470 64 S N 4.060 119.739 115.700 -0.035 0.000 2.436 64 S HA 0.204 4.658 4.470 -0.026 0.000 0.228 64 S C 0.843 175.411 174.600 -0.054 0.000 1.014 64 S CA 0.325 58.484 58.200 -0.068 0.000 0.950 64 S CB 0.314 63.430 63.200 -0.140 0.000 0.784 64 S HN 0.744 nan 8.310 nan 0.000 0.504 65 G N -0.276 108.505 108.800 -0.032 0.000 2.673 65 G HA2 0.531 4.476 3.960 -0.026 0.000 0.292 65 G HA3 0.531 4.476 3.960 -0.026 0.000 0.292 65 G C -1.966 173.023 174.900 0.149 0.000 1.450 65 G CA -0.597 44.542 45.100 0.065 0.000 0.837 65 G HN 0.294 nan 8.290 nan 0.000 0.505 66 V N 1.575 121.623 119.914 0.223 0.000 2.483 66 V HA 0.438 4.542 4.120 -0.026 0.000 0.297 66 V C 0.061 176.244 176.094 0.149 0.000 1.027 66 V CA -0.632 61.743 62.300 0.125 0.000 0.855 66 V CB 1.422 33.161 31.823 -0.140 0.000 0.995 66 V HN 0.674 nan 8.190 nan 0.000 0.424 67 I N 5.705 126.389 120.570 0.191 0.000 2.441 67 I HA 0.426 4.580 4.170 -0.026 0.000 0.287 67 I C -0.433 175.701 176.117 0.028 0.000 1.049 67 I CA -0.103 61.249 61.300 0.087 0.000 1.381 67 I CB 0.724 38.828 38.000 0.172 0.000 1.409 67 I HN 0.351 nan 8.210 nan 0.000 0.523 68 L N 5.588 126.773 121.223 -0.064 0.000 2.354 68 L HA 0.497 4.821 4.340 -0.026 0.000 0.269 68 L C -0.440 176.444 176.870 0.023 0.000 1.005 68 L CA -0.745 54.090 54.840 -0.008 0.000 0.819 68 L CB 2.062 44.066 42.059 -0.091 0.000 1.311 68 L HN 0.393 nan 8.230 nan 0.000 0.423 69 F N 1.065 120.979 119.950 -0.061 0.000 2.389 69 F HA 0.102 4.619 4.527 -0.017 0.000 0.337 69 F C 1.335 177.095 175.800 -0.067 0.000 1.112 69 F CA -0.278 57.681 58.000 -0.068 0.000 1.192 69 F CB 0.976 39.951 39.000 -0.042 0.000 1.185 69 F HN 0.697 nan 8.300 nan 0.000 0.552 70 D N 2.158 122.024 120.400 -0.890 0.000 2.154 70 D HA -0.317 4.308 4.640 -0.026 0.000 0.190 70 D C 2.059 178.151 176.300 -0.347 0.000 1.003 70 D CA 2.319 55.967 54.000 -0.587 0.000 0.849 70 D CB -0.175 40.248 40.800 -0.628 0.000 0.942 70 D HN 0.800 nan 8.370 nan 0.000 0.446 71 E N -1.169 118.795 120.200 -0.394 0.000 2.070 71 E HA -0.228 4.106 4.350 -0.026 0.000 0.197 71 E C 1.793 178.402 176.600 0.014 0.000 1.004 71 E CA 1.923 58.286 56.400 -0.063 0.000 0.805 71 E CB -0.119 29.661 29.700 0.133 0.000 0.744 71 E HN 0.352 nan 8.360 nan 0.000 0.451 72 T N 1.676 116.265 114.554 0.058 0.000 2.821 72 T HA -0.121 4.214 4.350 -0.026 0.000 0.267 72 T C 1.913 176.638 174.700 0.042 0.000 1.046 72 T CA 1.020 63.175 62.100 0.091 0.000 1.139 72 T CB -0.297 68.667 68.868 0.161 0.000 0.871 72 T HN 0.217 nan 8.240 nan 0.000 0.454 73 L N 0.844 122.053 121.223 -0.024 0.000 2.187 73 L HA -0.064 4.261 4.340 -0.026 0.000 0.213 73 L C 2.115 178.978 176.870 -0.012 0.000 1.100 73 L CA 1.537 56.346 54.840 -0.051 0.000 0.765 73 L CB -0.134 41.857 42.059 -0.113 0.000 0.904 73 L HN 0.106 nan 8.230 nan 0.000 0.437 74 R N -1.041 119.458 120.500 -0.000 0.000 2.334 74 R HA 0.158 4.482 4.340 -0.026 0.000 0.216 74 R C 0.169 176.481 176.300 0.019 0.000 0.905 74 R CA -0.170 55.936 56.100 0.010 0.000 1.064 74 R CB 0.160 30.464 30.300 0.007 0.000 1.046 74 R HN 0.458 nan 8.270 nan 0.000 0.508 75 Q N 1.182 121.001 119.800 0.032 0.000 2.230 75 Q HA 0.236 4.560 4.340 -0.026 0.000 0.248 75 Q C -0.567 175.459 176.000 0.044 0.000 0.915 75 Q CA -0.100 55.729 55.803 0.044 0.000 0.900 75 Q CB 1.525 30.300 28.738 0.062 0.000 1.229 75 Q HN -0.042 nan 8.270 nan 0.000 0.439 76 K N 0.794 121.218 120.400 0.040 0.000 2.110 76 K HA 0.521 4.825 4.320 -0.026 0.000 0.263 76 K C -0.527 176.101 176.600 0.045 0.000 0.975 76 K CA -0.513 55.797 56.287 0.039 0.000 0.895 76 K CB 1.405 33.923 32.500 0.030 0.000 1.060 76 K HN 0.621 nan 8.250 nan 0.000 0.448 77 A N 0.992 123.840 122.820 0.046 0.000 2.327 77 A HA 0.056 4.361 4.320 -0.026 0.000 0.255 77 A C 1.320 178.926 177.584 0.037 0.000 1.099 77 A CA 0.156 52.219 52.037 0.044 0.000 0.801 77 A CB 0.129 19.157 19.000 0.047 0.000 1.062 77 A HN 0.874 nan 8.150 nan 0.000 0.496 78 S N -0.313 115.408 115.700 0.036 0.000 2.402 78 S HA -0.219 4.236 4.470 -0.026 0.000 0.233 78 S C 1.501 176.120 174.600 0.032 0.000 1.030 78 S CA 2.038 60.260 58.200 0.036 0.000 1.003 78 S CB -1.289 61.934 63.200 0.039 0.000 0.813 78 S HN 1.308 nan 8.310 nan 0.000 0.477 79 T N -2.434 112.139 114.554 0.031 0.000 3.118 79 T HA 0.430 4.765 4.350 -0.026 0.000 0.260 79 T C 1.651 176.366 174.700 0.025 0.000 1.139 79 T CA 0.818 62.934 62.100 0.027 0.000 1.085 79 T CB -0.445 68.439 68.868 0.028 0.000 0.934 79 T HN 1.209 nan 8.240 nan 0.000 0.518 80 G N 0.527 109.343 108.800 0.026 0.000 2.176 80 G HA2 -0.249 3.696 3.960 -0.026 0.000 0.232 80 G HA3 -0.249 3.696 3.960 -0.026 0.000 0.232 80 G C -0.156 174.757 174.900 0.021 0.000 0.986 80 G CA 0.130 45.244 45.100 0.023 0.000 0.643 80 G HN 0.869 nan 8.290 nan 0.000 0.522 81 Q N 0.701 120.516 119.800 0.024 0.000 2.235 81 Q HA 0.615 4.940 4.340 -0.026 0.000 0.250 81 Q C 0.679 176.693 176.000 0.024 0.000 0.909 81 Q CA -0.937 54.878 55.803 0.021 0.000 0.910 81 Q CB 0.355 29.106 28.738 0.022 0.000 1.223 81 Q HN 0.192 nan 8.270 nan 0.000 0.432 82 M N 3.923 123.532 119.600 0.015 0.000 2.248 82 M HA -0.033 4.431 4.480 -0.026 0.000 0.345 82 M C 1.049 177.360 176.300 0.019 0.000 1.243 82 M CA 0.588 55.897 55.300 0.014 0.000 1.090 82 M CB 0.098 32.697 32.600 -0.001 0.000 1.683 82 M HN 0.840 nan 8.290 nan 0.000 0.450 83 L N 2.054 123.300 121.223 0.038 0.000 2.131 83 L HA -0.224 4.100 4.340 -0.026 0.000 0.210 83 L C 2.321 179.173 176.870 -0.030 0.000 1.092 83 L CA 1.693 56.572 54.840 0.066 0.000 0.759 83 L CB -0.771 41.383 42.059 0.159 0.000 0.903 83 L HN 0.881 nan 8.230 nan 0.000 0.435 84 T N -4.141 110.377 114.554 -0.059 0.000 2.833 84 T HA -0.179 4.155 4.350 -0.026 0.000 0.269 84 T C 1.409 176.060 174.700 -0.081 0.000 1.054 84 T CA 1.350 63.386 62.100 -0.105 0.000 1.135 84 T CB -0.291 68.522 68.868 -0.091 0.000 0.869 84 T HN 0.244 nan 8.240 nan 0.000 0.466 85 D N 1.199 121.572 120.400 -0.045 0.000 2.149 85 D HA 0.108 4.732 4.640 -0.026 0.000 0.201 85 D C 2.197 178.483 176.300 -0.022 0.000 0.972 85 D CA 0.459 54.441 54.000 -0.031 0.000 0.835 85 D CB -0.381 40.410 40.800 -0.015 0.000 0.966 85 D HN 0.336 nan 8.370 nan 0.000 0.476 86 L N 0.595 121.813 121.223 -0.008 0.000 2.012 86 L HA -0.181 4.143 4.340 -0.026 0.000 0.210 86 L C 2.480 179.340 176.870 -0.017 0.000 1.073 86 L CA 0.928 55.775 54.840 0.012 0.000 0.748 86 L CB -0.265 41.832 42.059 0.063 0.000 0.891 86 L HN 0.026 nan 8.230 nan 0.000 0.431 87 I N -0.952 119.565 120.570 -0.089 0.000 2.179 87 I HA -0.297 3.857 4.170 -0.026 0.000 0.242 87 I C 2.746 178.817 176.117 -0.077 0.000 1.088 87 I CA 1.198 62.412 61.300 -0.144 0.000 1.357 87 I CB -0.325 37.497 38.000 -0.297 0.000 1.051 87 I HN 0.205 nan 8.210 nan 0.000 0.409 88 R N 0.538 120.999 120.500 -0.066 0.000 2.115 88 R HA -0.156 4.169 4.340 -0.026 0.000 0.230 88 R C 1.641 177.927 176.300 -0.023 0.000 1.111 88 R CA 1.405 57.480 56.100 -0.042 0.000 0.976 88 R CB -0.330 29.944 30.300 -0.044 0.000 0.870 88 R HN 0.358 nan 8.270 nan 0.000 0.445 89 D N 0.269 120.660 120.400 -0.016 0.000 2.264 89 D HA -0.065 4.560 4.640 -0.026 0.000 0.208 89 D C 1.294 177.596 176.300 0.003 0.000 0.966 89 D CA 0.866 54.864 54.000 -0.004 0.000 0.864 89 D CB 0.054 40.856 40.800 0.003 0.000 0.933 89 D HN 0.203 nan 8.370 nan 0.000 0.499 90 A N -0.492 122.330 122.820 0.004 0.000 2.251 90 A HA 0.447 4.752 4.320 -0.026 0.000 0.209 90 A C 1.780 179.367 177.584 0.004 0.000 1.187 90 A CA 0.912 52.957 52.037 0.012 0.000 0.823 90 A CB -0.149 18.869 19.000 0.030 0.000 0.846 90 A HN 0.221 nan 8.150 nan 0.000 0.486 91 G N -2.214 106.584 108.800 -0.004 0.000 2.157 91 G HA2 0.116 4.060 3.960 -0.026 0.000 0.239 91 G HA3 0.116 4.060 3.960 -0.026 0.000 0.239 91 G C 0.330 175.226 174.900 -0.007 0.000 0.982 91 G CA 0.250 45.347 45.100 -0.006 0.000 0.650 91 G HN 1.561 nan 8.290 nan 0.000 0.527 92 A N -0.387 122.428 122.820 -0.008 0.000 2.303 92 A HA 0.827 5.132 4.320 -0.026 0.000 0.317 92 A C 0.259 177.841 177.584 -0.002 0.000 1.149 92 A CA -0.167 51.868 52.037 -0.004 0.000 0.822 92 A CB 1.641 20.639 19.000 -0.004 0.000 1.131 92 A HN 1.098 nan 8.150 nan 0.000 0.493 93 V N 3.496 123.435 119.914 0.040 0.000 2.439 93 V HA 0.351 4.456 4.120 -0.026 0.000 0.282 93 V C -2.215 173.963 176.094 0.140 0.000 1.039 93 V CA -1.415 60.938 62.300 0.088 0.000 0.913 93 V CB 1.256 33.168 31.823 0.149 0.000 0.983 93 V HN 0.787 nan 8.190 nan 0.000 0.460 94 P HA 0.454 nan 4.420 nan 0.000 0.279 94 P C -0.074 176.990 177.300 -0.394 0.000 1.239 94 P CA 0.103 63.113 63.100 -0.150 0.000 0.789 94 P CB 1.191 32.777 31.700 -0.190 0.000 0.933 95 G N 1.251 109.573 108.800 -0.796 0.000 2.680 95 G HA2 0.674 4.619 3.960 -0.026 0.000 0.290 95 G HA3 0.674 4.619 3.960 -0.026 0.000 0.290 95 G C -1.868 172.557 174.900 -0.792 0.000 1.355 95 G CA -0.571 43.590 45.100 -1.564 0.000 0.903 95 G HN 0.494 nan 8.290 nan 0.000 0.474 96 I N -0.049 120.131 120.570 -0.650 0.000 2.534 96 I HA 0.443 4.598 4.170 -0.026 0.000 0.288 96 I C -0.234 175.728 176.117 -0.259 0.000 1.077 96 I CA -1.165 59.852 61.300 -0.473 0.000 1.051 96 I CB 1.935 39.478 38.000 -0.762 0.000 1.234 96 I HN 0.355 nan 8.210 nan 0.000 0.425 97 K N 6.364 126.678 120.400 -0.143 0.000 2.368 97 K HA 0.277 4.582 4.320 -0.026 0.000 0.282 97 K C 0.373 176.958 176.600 -0.025 0.000 1.035 97 K CA 0.216 56.491 56.287 -0.020 0.000 0.973 97 K CB 1.063 33.586 32.500 0.038 0.000 0.957 97 K HN 0.633 nan 8.250 nan 0.000 0.474 98 V N 0.032 119.992 119.914 0.077 0.000 3.556 98 V HA 0.090 4.194 4.120 -0.026 0.000 0.287 98 V C 0.187 176.346 176.094 0.107 0.000 1.422 98 V CA 0.019 62.419 62.300 0.167 0.000 1.038 98 V CB -0.415 31.621 31.823 0.355 0.000 0.850 98 V HN 0.789 nan 8.190 nan 0.000 0.437 99 D N 1.101 121.418 120.400 -0.140 0.000 2.362 99 D HA 0.251 4.876 4.640 -0.026 0.000 0.242 99 D C 0.973 177.113 176.300 -0.267 0.000 1.132 99 D CA 0.647 54.321 54.000 -0.545 0.000 0.907 99 D CB 1.334 41.379 40.800 -1.259 0.000 1.195 99 D HN 0.317 nan 8.370 nan 0.000 0.429 100 T N -1.079 113.316 114.554 -0.265 0.000 3.186 100 T HA 0.510 4.844 4.350 -0.026 0.000 0.257 100 T C 0.811 175.427 174.700 -0.140 0.000 1.029 100 T CA -0.182 61.851 62.100 -0.112 0.000 0.916 100 T CB -0.804 68.038 68.868 -0.043 0.000 1.041 100 T HN 1.115 nan 8.240 nan 0.000 0.562 101 G N 0.425 109.082 108.800 -0.238 0.000 2.539 101 G HA2 0.394 4.338 3.960 -0.026 0.000 0.686 101 G HA3 0.394 4.338 3.960 -0.026 0.000 0.686 101 G C -0.498 174.282 174.900 -0.200 0.000 1.258 101 G CA -0.716 44.268 45.100 -0.195 0.000 0.846 101 G HN 0.929 nan 8.290 nan 0.000 0.647 102 A N 1.675 124.400 122.820 -0.159 0.000 2.302 102 A HA 0.713 5.018 4.320 -0.026 0.000 0.295 102 A C 0.420 177.959 177.584 -0.074 0.000 1.235 102 A CA -0.119 51.846 52.037 -0.120 0.000 0.876 102 A CB 0.460 19.399 19.000 -0.102 0.000 1.133 102 A HN 0.616 nan 8.150 nan 0.000 0.533 103 K N 2.553 122.921 120.400 -0.053 0.000 2.221 103 K HA 0.539 4.843 4.320 -0.026 0.000 0.243 103 K C -3.024 173.571 176.600 -0.007 0.000 0.968 103 K CA -2.456 53.816 56.287 -0.027 0.000 0.846 103 K CB 0.825 33.314 32.500 -0.018 0.000 1.141 103 K HN 0.277 nan 8.250 nan 0.000 0.434 104 P HA -0.012 nan 4.420 nan 0.000 0.266 104 P C -0.497 176.827 177.300 0.040 0.000 1.195 104 P CA -0.365 62.749 63.100 0.024 0.000 0.768 104 P CB 0.316 32.031 31.700 0.025 0.000 0.838 105 L N 3.550 124.811 121.223 0.063 0.000 2.264 105 L HA 0.546 4.870 4.340 -0.026 0.000 0.289 105 L C -0.066 176.900 176.870 0.159 0.000 1.044 105 L CA -0.859 54.034 54.840 0.089 0.000 0.807 105 L CB 0.067 42.157 42.059 0.053 0.000 1.192 105 L HN 0.405 nan 8.230 nan 0.000 0.425 106 A N 5.033 127.936 122.820 0.138 0.000 2.546 106 A HA 0.460 4.765 4.320 -0.026 0.000 0.243 106 A C 1.365 179.071 177.584 0.203 0.000 1.063 106 A CA 0.466 52.581 52.037 0.130 0.000 0.757 106 A CB -0.489 18.567 19.000 0.093 0.000 0.991 106 A HN 2.261 nan 8.150 nan 0.000 0.503 107 A N 1.542 124.418 122.820 0.094 0.000 3.172 107 A HA -0.189 4.116 4.320 -0.026 0.000 0.263 107 A C 0.117 177.536 177.584 -0.274 0.000 1.215 107 A CA 1.618 53.621 52.037 -0.057 0.000 1.065 107 A CB -2.465 16.487 19.000 -0.080 0.000 1.148 107 A HN 1.318 nan 8.150 nan 0.000 0.904 108 F N 0.487 120.441 119.950 0.007 0.000 2.550 108 F HA 0.399 4.911 4.527 -0.025 0.000 0.348 108 F C -2.189 173.613 175.800 0.004 0.000 1.219 108 F CA -2.053 55.951 58.000 0.007 0.000 1.203 108 F CB 1.377 40.382 39.000 0.008 0.000 1.436 108 F HN -0.047 nan 8.300 nan 0.000 0.541 109 P HA -0.032 nan 4.420 nan 0.000 0.264 109 P C -0.076 177.268 177.300 0.074 0.000 1.183 109 P CA 0.747 63.883 63.100 0.059 0.000 0.763 109 P CB 0.612 32.323 31.700 0.018 0.000 0.807 110 Q N -1.953 117.880 119.800 0.056 0.000 2.324 110 Q HA -0.221 4.104 4.340 -0.026 0.000 0.200 110 Q C -0.138 175.892 176.000 0.049 0.000 0.645 110 Q CA 1.328 57.158 55.803 0.045 0.000 1.377 110 Q CB -1.379 27.381 28.738 0.038 0.000 1.486 110 Q HN 0.652 nan 8.270 nan 0.000 0.796 111 E N 0.453 120.697 120.200 0.074 0.000 2.299 111 E HA 0.613 4.948 4.350 -0.026 0.000 0.260 111 E C -0.044 176.576 176.600 0.034 0.000 0.944 111 E CA -0.106 56.326 56.400 0.052 0.000 0.815 111 E CB 1.707 31.449 29.700 0.070 0.000 1.252 111 E HN 0.198 nan 8.360 nan 0.000 0.418 112 T N -1.570 112.984 114.554 0.000 0.000 2.916 112 T HA 0.709 5.043 4.350 -0.026 0.000 0.292 112 T C -0.855 173.829 174.700 -0.025 0.000 1.064 112 T CA -0.773 61.321 62.100 -0.010 0.000 1.011 112 T CB 1.317 70.172 68.868 -0.022 0.000 1.152 112 T HN 0.322 nan 8.240 nan 0.000 0.510 113 I N 0.759 121.320 120.570 -0.015 0.000 2.582 113 I HA 0.536 4.691 4.170 -0.026 0.000 0.292 113 I C -0.495 175.623 176.117 0.001 0.000 1.066 113 I CA -0.215 61.085 61.300 -0.000 0.000 1.053 113 I CB 2.394 40.399 38.000 0.007 0.000 1.241 113 I HN 0.886 nan 8.210 nan 0.000 0.421 114 T N 6.454 121.025 114.554 0.029 0.000 2.817 114 T HA 0.405 4.739 4.350 -0.026 0.000 0.293 114 T C -0.220 174.482 174.700 0.004 0.000 0.964 114 T CA -0.409 61.636 62.100 -0.091 0.000 1.085 114 T CB 0.576 69.291 68.868 -0.255 0.000 0.921 114 T HN 0.541 nan 8.240 nan 0.000 0.502 115 E N 0.590 120.709 120.200 -0.134 0.000 2.239 115 E HA 0.603 4.938 4.350 -0.026 0.000 0.261 115 E C 0.791 177.320 176.600 -0.118 0.000 1.016 115 E CA -0.830 55.564 56.400 -0.009 0.000 0.882 115 E CB 1.450 31.146 29.700 -0.007 0.000 1.190 115 E HN 0.860 nan 8.360 nan 0.000 0.415 116 G N 0.259 109.152 108.800 0.155 0.000 2.321 116 G HA2 -0.168 3.776 3.960 -0.026 0.000 0.174 116 G HA3 -0.168 3.776 3.960 -0.026 0.000 0.174 116 G C 0.595 175.748 174.900 0.421 0.000 1.008 116 G CA -0.358 44.867 45.100 0.209 0.000 0.739 116 G HN 0.400 nan 8.290 nan 0.000 0.502 117 L N 0.599 122.061 121.223 0.397 0.000 2.313 117 L HA 0.199 4.523 4.340 -0.026 0.000 0.214 117 L C 0.503 177.460 176.870 0.144 0.000 1.119 117 L CA 0.351 55.335 54.840 0.241 0.000 0.809 117 L CB -0.186 41.955 42.059 0.136 0.000 0.933 117 L HN 0.073 nan 8.230 nan 0.000 0.449 118 D N 0.804 121.279 120.400 0.125 0.000 2.390 118 D HA 0.250 4.875 4.640 -0.026 0.000 0.249 118 D C 1.178 177.517 176.300 0.064 0.000 1.144 118 D CA 0.903 54.948 54.000 0.075 0.000 0.880 118 D CB 1.171 42.007 40.800 0.061 0.000 1.182 118 D HN 0.214 nan 8.370 nan 0.000 0.451 119 G N 1.779 110.602 108.800 0.039 0.000 2.187 119 G HA2 -0.330 3.614 3.960 -0.026 0.000 0.261 119 G HA3 -0.330 3.614 3.960 -0.026 0.000 0.261 119 G C 0.967 175.885 174.900 0.031 0.000 1.000 119 G CA 0.552 45.666 45.100 0.022 0.000 0.718 119 G HN 0.490 nan 8.290 nan 0.000 0.519 120 L N 0.512 121.773 121.223 0.063 0.000 2.093 120 L HA 0.163 4.487 4.340 -0.026 0.000 0.208 120 L C 2.728 179.630 176.870 0.053 0.000 1.085 120 L CA 2.779 57.675 54.840 0.094 0.000 0.755 120 L CB -0.596 41.549 42.059 0.143 0.000 0.904 120 L HN 0.455 nan 8.230 nan 0.000 0.435 121 R N -0.572 119.940 120.500 0.020 0.000 2.103 121 R HA -0.232 4.092 4.340 -0.026 0.000 0.242 121 R C 1.985 178.274 176.300 -0.019 0.000 1.142 121 R CA 2.017 58.113 56.100 -0.005 0.000 0.960 121 R CB -0.081 30.207 30.300 -0.020 0.000 0.858 121 R HN 0.386 nan 8.270 nan 0.000 0.439 122 E N -0.027 120.155 120.200 -0.029 0.000 2.046 122 E HA -0.099 4.236 4.350 -0.026 0.000 0.190 122 E C 2.135 178.673 176.600 -0.104 0.000 0.982 122 E CA 1.266 57.632 56.400 -0.056 0.000 0.800 122 E CB -0.092 29.577 29.700 -0.052 0.000 0.756 122 E HN 0.324 nan 8.360 nan 0.000 0.449 123 R N 0.219 120.648 120.500 -0.118 0.000 2.091 123 R HA -0.102 4.223 4.340 -0.026 0.000 0.238 123 R C 2.390 178.515 176.300 -0.292 0.000 1.136 123 R CA 1.176 57.104 56.100 -0.287 0.000 0.959 123 R CB -0.519 29.687 30.300 -0.156 0.000 0.856 123 R HN 0.180 nan 8.270 nan 0.000 0.437 124 L N 0.796 122.016 121.223 -0.005 0.000 2.017 124 L HA -0.212 4.112 4.340 -0.026 0.000 0.208 124 L C 3.116 180.043 176.870 0.094 0.000 1.073 124 L CA 1.973 56.895 54.840 0.135 0.000 0.745 124 L CB -0.758 41.367 42.059 0.111 0.000 0.894 124 L HN 0.274 nan 8.230 nan 0.000 0.432 125 K N -0.073 120.334 120.400 0.012 0.000 2.063 125 K HA -0.287 4.018 4.320 -0.026 0.000 0.208 125 K C 1.691 178.309 176.600 0.029 0.000 1.048 125 K CA 2.163 58.458 56.287 0.014 0.000 0.928 125 K CB -1.156 31.326 32.500 -0.031 0.000 0.713 125 K HN 0.453 nan 8.250 nan 0.000 0.442 126 D N -1.156 119.200 120.400 -0.074 0.000 2.117 126 D HA -0.116 4.509 4.640 -0.026 0.000 0.198 126 D C 1.719 177.996 176.300 -0.037 0.000 0.982 126 D CA 1.047 54.981 54.000 -0.111 0.000 0.828 126 D CB -0.136 40.514 40.800 -0.250 0.000 0.967 126 D HN 0.540 nan 8.370 nan 0.000 0.464 127 Y N -0.648 119.665 120.300 0.023 0.000 2.242 127 Y HA -0.102 4.455 4.550 0.011 0.000 0.291 127 Y C 2.148 178.053 175.900 0.008 0.000 1.137 127 Y CA 0.847 58.944 58.100 -0.005 0.000 1.181 127 Y CB -1.212 37.239 38.460 -0.015 0.000 0.989 127 Y HN 0.123 nan 8.280 nan 0.000 0.527 128 Y N 0.756 121.120 120.300 0.107 0.000 2.128 128 Y HA -0.289 4.242 4.550 -0.031 0.000 0.284 128 Y C 2.478 178.393 175.900 0.026 0.000 1.154 128 Y CA 2.384 60.512 58.100 0.047 0.000 1.149 128 Y CB -0.596 37.879 38.460 0.025 0.000 0.976 128 Y HN 0.050 nan 8.280 nan 0.000 0.505 129 T N 0.982 115.648 114.554 0.187 0.000 2.759 129 T HA -0.208 4.127 4.350 -0.026 0.000 0.269 129 T C 1.794 176.492 174.700 -0.004 0.000 1.042 129 T CA 1.743 63.897 62.100 0.091 0.000 1.140 129 T CB -0.491 68.422 68.868 0.076 0.000 0.864 129 T HN 0.313 nan 8.240 nan 0.000 0.455 130 L N 0.155 121.381 121.223 0.005 0.000 2.610 130 L HA 0.203 4.527 4.340 -0.026 0.000 0.232 130 L C 2.011 178.843 176.870 -0.064 0.000 1.149 130 L CA 0.558 55.392 54.840 -0.009 0.000 0.872 130 L CB -0.305 41.781 42.059 0.044 0.000 0.992 130 L HN 0.554 nan 8.230 nan 0.000 0.447 131 G N -0.707 108.010 108.800 -0.138 0.000 2.201 131 G HA2 -0.208 3.736 3.960 -0.026 0.000 0.212 131 G HA3 -0.208 3.736 3.960 -0.026 0.000 0.212 131 G C 0.384 175.152 174.900 -0.220 0.000 0.994 131 G CA -0.180 44.803 45.100 -0.194 0.000 0.644 131 G HN 0.424 nan 8.290 nan 0.000 0.508 132 A N 0.315 123.020 122.820 -0.193 0.000 2.488 132 A HA 0.683 4.988 4.320 -0.026 0.000 0.249 132 A C 1.273 178.744 177.584 -0.188 0.000 1.083 132 A CA 0.465 52.373 52.037 -0.214 0.000 0.768 132 A CB 0.284 19.160 19.000 -0.206 0.000 1.017 132 A HN 0.272 nan 8.150 nan 0.000 0.496 133 R N 0.922 121.348 120.500 -0.124 0.000 2.509 133 R HA 0.217 4.542 4.340 -0.026 0.000 0.297 133 R C -0.826 175.598 176.300 0.207 0.000 0.951 133 R CA 0.342 56.465 56.100 0.038 0.000 1.103 133 R CB -0.065 30.269 30.300 0.056 0.000 1.283 133 R HN 0.795 nan 8.270 nan 0.000 0.534 134 F N -1.934 118.019 119.950 0.005 0.000 2.662 134 F HA 0.860 5.374 4.527 -0.021 0.000 0.312 134 F C -1.203 174.619 175.800 0.036 0.000 1.113 134 F CA -1.634 56.380 58.000 0.024 0.000 0.951 134 F CB 1.090 40.097 39.000 0.011 0.000 1.344 134 F HN -0.144 nan 8.300 nan 0.000 0.462 135 A N 1.649 124.594 122.820 0.207 0.000 2.437 135 A HA 0.878 5.183 4.320 -0.026 0.000 0.292 135 A C -1.536 176.280 177.584 0.387 0.000 1.173 135 A CA -0.972 51.169 52.037 0.172 0.000 0.785 135 A CB 2.157 21.303 19.000 0.245 0.000 1.351 135 A HN 0.889 nan 8.150 nan 0.000 0.431 136 K N 0.169 120.778 120.400 0.349 0.000 2.527 136 K HA 0.413 4.717 4.320 -0.026 0.000 0.260 136 K C -2.354 174.309 176.600 0.104 0.000 0.937 136 K CA -0.432 56.030 56.287 0.291 0.000 0.826 136 K CB 2.059 34.674 32.500 0.192 0.000 1.359 136 K HN 0.778 nan 8.250 nan 0.000 0.434 137 W N 5.179 126.261 121.300 -0.363 0.000 3.042 137 W HA 0.383 5.016 4.660 -0.045 0.000 0.337 137 W C -1.731 174.604 176.519 -0.306 0.000 1.086 137 W CA -0.554 56.448 57.345 -0.571 0.000 1.236 137 W CB 1.474 30.073 29.460 -1.436 0.000 1.381 137 W HN 0.653 nan 8.180 nan 0.000 0.472 138 R N 4.270 124.607 120.500 -0.272 0.000 2.295 138 R HA 0.659 4.983 4.340 -0.026 0.000 0.324 138 R C -0.746 175.464 176.300 -0.150 0.000 0.968 138 R CA -0.209 55.809 56.100 -0.137 0.000 0.837 138 R CB 1.203 31.420 30.300 -0.138 0.000 1.133 138 R HN 0.443 nan 8.270 nan 0.000 0.450 139 A N 4.187 127.023 122.820 0.026 0.000 2.290 139 A HA 0.456 4.761 4.320 -0.026 0.000 0.310 139 A C -0.687 176.890 177.584 -0.011 0.000 1.202 139 A CA -0.599 51.457 52.037 0.031 0.000 0.837 139 A CB 1.425 20.480 19.000 0.092 0.000 1.139 139 A HN 0.506 nan 8.150 nan 0.000 0.509 140 V N 4.712 124.608 119.914 -0.029 0.000 2.347 140 V HA 0.264 4.368 4.120 -0.026 0.000 0.280 140 V C -0.444 175.636 176.094 -0.024 0.000 1.021 140 V CA -0.412 61.871 62.300 -0.029 0.000 0.847 140 V CB 1.058 32.857 31.823 -0.040 0.000 0.990 140 V HN 0.675 nan 8.190 nan 0.000 0.444 141 I N 4.744 125.301 120.570 -0.022 0.000 2.307 141 I HA 0.487 4.641 4.170 -0.026 0.000 0.289 141 I C 0.793 176.891 176.117 -0.032 0.000 1.021 141 I CA -0.307 60.976 61.300 -0.028 0.000 1.224 141 I CB 1.105 39.086 38.000 -0.031 0.000 1.376 141 I HN 0.647 nan 8.210 nan 0.000 0.470 142 A N 7.655 130.460 122.820 -0.026 0.000 2.406 142 A HA 0.601 4.906 4.320 -0.026 0.000 0.243 142 A C -0.172 177.381 177.584 -0.052 0.000 1.082 142 A CA -0.041 51.980 52.037 -0.025 0.000 0.786 142 A CB 0.753 19.750 19.000 -0.004 0.000 1.029 142 A HN 0.779 nan 8.150 nan 0.000 0.495 143 I N 0.858 121.382 120.570 -0.077 0.000 2.692 143 I HA 0.463 4.618 4.170 -0.026 0.000 0.293 143 I C -1.666 174.389 176.117 -0.103 0.000 1.200 143 I CA -0.555 60.658 61.300 -0.146 0.000 1.036 143 I CB 2.069 39.868 38.000 -0.336 0.000 1.258 143 I HN 0.979 nan 8.210 nan 0.000 0.421 144 D N 5.404 125.768 120.400 -0.059 0.000 2.867 144 D HA 0.476 5.101 4.640 -0.026 0.000 0.308 144 D C 0.507 176.822 176.300 0.025 0.000 1.202 144 D CA 0.046 54.052 54.000 0.010 0.000 1.035 144 D CB 1.062 41.881 40.800 0.031 0.000 1.427 144 D HN 0.429 nan 8.370 nan 0.000 0.570 145 A N -1.460 121.393 122.820 0.056 0.000 1.969 145 A HA 0.214 4.519 4.320 -0.026 0.000 0.218 145 A C 2.057 179.666 177.584 0.041 0.000 1.169 145 A CA 3.404 55.477 52.037 0.060 0.000 0.635 145 A CB -1.024 18.010 19.000 0.057 0.000 0.810 145 A HN 0.753 nan 8.150 nan 0.000 0.445 146 Q N -2.807 117.012 119.800 0.031 0.000 2.521 146 Q HA 0.103 4.427 4.340 -0.026 0.000 0.215 146 Q C 1.992 178.007 176.000 0.025 0.000 0.750 146 Q CA 1.301 57.121 55.803 0.028 0.000 0.945 146 Q CB -0.488 28.266 28.738 0.027 0.000 1.320 146 Q HN 0.846 nan 8.270 nan 0.000 0.501 147 T N -1.184 113.385 114.554 0.025 0.000 2.983 147 T HA 0.429 4.763 4.350 -0.026 0.000 0.250 147 T C 0.916 175.636 174.700 0.035 0.000 1.037 147 T CA 0.508 62.626 62.100 0.030 0.000 1.142 147 T CB -0.167 68.717 68.868 0.027 0.000 0.876 147 T HN 0.325 nan 8.240 nan 0.000 0.455 148 L N 3.004 124.242 121.223 0.025 0.000 2.334 148 L HA 0.551 4.875 4.340 -0.026 0.000 0.275 148 L C -2.454 174.412 176.870 -0.005 0.000 1.036 148 L CA -2.797 52.056 54.840 0.022 0.000 0.807 148 L CB 1.423 43.493 42.059 0.019 0.000 1.231 148 L HN 0.029 nan 8.230 nan 0.000 0.438 149 P HA 0.177 nan 4.420 nan 0.000 0.279 149 P C -0.688 176.634 177.300 0.036 0.000 1.252 149 P CA -0.434 62.673 63.100 0.011 0.000 0.811 149 P CB 1.075 32.766 31.700 -0.015 0.000 1.035 150 T N -2.787 111.809 114.554 0.071 0.000 2.849 150 T HA 0.431 4.765 4.350 -0.026 0.000 0.284 150 T C 1.705 176.435 174.700 0.050 0.000 1.004 150 T CA -0.209 61.958 62.100 0.112 0.000 1.021 150 T CB 0.316 69.354 68.868 0.282 0.000 1.013 150 T HN 0.428 nan 8.240 nan 0.000 0.527 151 R N 0.931 121.472 120.500 0.068 0.000 2.096 151 R HA 0.110 4.435 4.340 -0.026 0.000 0.235 151 R C 2.702 178.993 176.300 -0.016 0.000 1.127 151 R CA 2.102 58.223 56.100 0.034 0.000 0.968 151 R CB -1.983 28.351 30.300 0.057 0.000 0.861 151 R HN 0.935 nan 8.270 nan 0.000 0.440 152 G N 0.360 109.153 108.800 -0.012 0.000 2.459 152 G HA2 -0.046 3.899 3.960 -0.026 0.000 0.217 152 G HA3 -0.046 3.899 3.960 -0.026 0.000 0.217 152 G C 2.038 176.655 174.900 -0.472 0.000 1.183 152 G CA 1.720 46.690 45.100 -0.217 0.000 0.776 152 G HN 0.851 nan 8.290 nan 0.000 0.552 153 A N 0.690 123.169 122.820 -0.567 0.000 1.908 153 A HA -0.003 4.301 4.320 -0.026 0.000 0.218 153 A C 2.441 179.902 177.584 -0.206 0.000 1.181 153 A CA 1.474 53.254 52.037 -0.430 0.000 0.627 153 A CB -0.402 18.437 19.000 -0.268 0.000 0.818 153 A HN 0.402 nan 8.150 nan 0.000 0.445 154 I N -0.566 119.926 120.570 -0.130 0.000 2.163 154 I HA -0.249 3.906 4.170 -0.026 0.000 0.243 154 I C 2.785 178.860 176.117 -0.071 0.000 1.085 154 I CA 1.551 62.808 61.300 -0.073 0.000 1.347 154 I CB -0.399 37.579 38.000 -0.036 0.000 1.044 154 I HN 0.248 nan 8.210 nan 0.000 0.408 155 S N 0.092 115.746 115.700 -0.077 0.000 2.348 155 S HA -0.240 4.215 4.470 -0.026 0.000 0.221 155 S C 1.965 176.525 174.600 -0.068 0.000 1.033 155 S CA 1.395 59.560 58.200 -0.059 0.000 1.010 155 S CB -0.290 62.885 63.200 -0.041 0.000 0.891 155 S HN 0.450 nan 8.310 nan 0.000 0.442 156 Q N 0.788 120.527 119.800 -0.102 0.000 2.135 156 Q HA -0.088 4.237 4.340 -0.026 0.000 0.204 156 Q C 1.949 177.923 176.000 -0.044 0.000 0.981 156 Q CA 0.997 56.751 55.803 -0.082 0.000 0.856 156 Q CB -0.259 28.404 28.738 -0.126 0.000 0.902 156 Q HN 0.481 nan 8.270 nan 0.000 0.425 157 N N 0.367 119.040 118.700 -0.045 0.000 2.171 157 N HA -0.087 4.637 4.740 -0.026 0.000 0.184 157 N C 1.765 177.271 175.510 -0.005 0.000 1.021 157 N CA 1.151 54.206 53.050 0.009 0.000 0.854 157 N CB -0.096 38.395 38.487 0.006 0.000 0.994 157 N HN 0.195 nan 8.380 nan 0.000 0.426 158 A N 1.426 124.221 122.820 -0.043 0.000 1.908 158 A HA -0.197 4.108 4.320 -0.026 0.000 0.218 158 A C 2.172 179.708 177.584 -0.079 0.000 1.181 158 A CA 1.385 53.380 52.037 -0.070 0.000 0.627 158 A CB -0.597 18.359 19.000 -0.073 0.000 0.818 158 A HN 0.354 nan 8.150 nan 0.000 0.445 159 Q N -0.663 119.099 119.800 -0.062 0.000 2.079 159 Q HA -0.042 4.282 4.340 -0.026 0.000 0.200 159 Q C 2.414 178.358 176.000 -0.093 0.000 0.974 159 Q CA 1.406 57.171 55.803 -0.064 0.000 0.840 159 Q CB -0.401 28.312 28.738 -0.042 0.000 0.898 159 Q HN 0.683 nan 8.270 nan 0.000 0.430 160 A N 0.773 123.545 122.820 -0.080 0.000 1.902 160 A HA -0.166 4.139 4.320 -0.026 0.000 0.217 160 A C 2.067 179.395 177.584 -0.427 0.000 1.181 160 A CA 1.043 52.993 52.037 -0.145 0.000 0.623 160 A CB -0.717 18.331 19.000 0.079 0.000 0.818 160 A HN 0.311 nan 8.150 nan 0.000 0.443 161 L N -0.777 120.244 121.223 -0.336 0.000 2.042 161 L HA -0.255 4.069 4.340 -0.026 0.000 0.210 161 L C 3.089 179.826 176.870 -0.221 0.000 1.076 161 L CA 1.289 55.889 54.840 -0.401 0.000 0.749 161 L CB -0.393 41.561 42.059 -0.174 0.000 0.893 161 L HN 0.460 nan 8.230 nan 0.000 0.432 162 A N -0.667 122.051 122.820 -0.170 0.000 1.930 162 A HA -0.165 4.140 4.320 -0.026 0.000 0.217 162 A C 2.347 179.842 177.584 -0.149 0.000 1.175 162 A CA 1.082 53.044 52.037 -0.125 0.000 0.627 162 A CB -0.396 18.551 19.000 -0.088 0.000 0.815 162 A HN 0.266 nan 8.150 nan 0.000 0.443 163 R N -1.438 118.958 120.500 -0.174 0.000 2.083 163 R HA -0.193 4.131 4.340 -0.026 0.000 0.237 163 R C 2.158 178.343 176.300 -0.192 0.000 1.137 163 R CA 1.903 57.903 56.100 -0.166 0.000 0.951 163 R CB -0.900 29.308 30.300 -0.155 0.000 0.851 163 R HN 0.807 nan 8.270 nan 0.000 0.434 164 Y N 0.957 120.980 120.300 -0.462 0.000 2.145 164 Y HA -0.179 4.350 4.550 -0.035 0.000 0.286 164 Y C 2.248 178.010 175.900 -0.230 0.000 1.145 164 Y CA 1.440 59.274 58.100 -0.444 0.000 1.148 164 Y CB -0.446 37.482 38.460 -0.886 0.000 0.981 164 Y HN 0.030 nan 8.280 nan 0.000 0.507 165 A N 1.303 123.812 122.820 -0.517 0.000 1.877 165 A HA -0.086 4.218 4.320 -0.026 0.000 0.216 165 A C 2.477 179.864 177.584 -0.328 0.000 1.186 165 A CA 2.001 53.722 52.037 -0.526 0.000 0.620 165 A CB -1.605 17.267 19.000 -0.213 0.000 0.822 165 A HN 0.720 nan 8.150 nan 0.000 0.443 166 A N -0.331 122.354 122.820 -0.224 0.000 1.908 166 A HA -0.107 4.198 4.320 -0.026 0.000 0.218 166 A C 2.207 179.692 177.584 -0.164 0.000 1.181 166 A CA 1.646 53.583 52.037 -0.167 0.000 0.627 166 A CB -0.641 18.278 19.000 -0.135 0.000 0.818 166 A HN 0.475 nan 8.150 nan 0.000 0.445 167 L N -0.984 120.133 121.223 -0.176 0.000 2.056 167 L HA -0.237 4.088 4.340 -0.026 0.000 0.207 167 L C 2.784 179.571 176.870 -0.138 0.000 1.078 167 L CA 1.296 56.057 54.840 -0.130 0.000 0.749 167 L CB -0.566 41.439 42.059 -0.090 0.000 0.901 167 L HN 0.520 nan 8.230 nan 0.000 0.433 168 C N -0.471 118.692 119.300 -0.229 0.000 2.393 168 C HA -0.223 4.221 4.460 -0.026 0.000 0.276 168 C C 2.844 177.763 174.990 -0.117 0.000 1.215 168 C CA 0.907 59.812 59.018 -0.188 0.000 1.743 168 C CB -0.908 26.624 27.740 -0.347 0.000 2.044 168 C HN 0.537 nan 8.230 nan 0.000 0.464 169 Q N 0.063 119.781 119.800 -0.137 0.000 2.124 169 Q HA -0.235 4.089 4.340 -0.026 0.000 0.202 169 Q C 2.219 178.167 176.000 -0.086 0.000 0.977 169 Q CA 1.514 57.263 55.803 -0.091 0.000 0.850 169 Q CB -0.319 28.363 28.738 -0.092 0.000 0.901 169 Q HN 0.734 nan 8.270 nan 0.000 0.429 170 E N 0.365 120.507 120.200 -0.097 0.000 2.110 170 E HA -0.172 4.163 4.350 -0.026 0.000 0.193 170 E C 1.585 178.122 176.600 -0.106 0.000 0.988 170 E CA 1.000 57.343 56.400 -0.094 0.000 0.804 170 E CB 0.003 29.649 29.700 -0.089 0.000 0.745 170 E HN 0.329 nan 8.360 nan 0.000 0.458 171 A N -0.292 122.468 122.820 -0.100 0.000 2.208 171 A HA 0.211 4.516 4.320 -0.026 0.000 0.209 171 A C 1.670 179.144 177.584 -0.183 0.000 1.161 171 A CA 1.033 52.994 52.037 -0.127 0.000 0.782 171 A CB -0.152 18.816 19.000 -0.054 0.000 0.816 171 A HN 0.475 nan 8.150 nan 0.000 0.477 172 G N -1.959 106.779 108.800 -0.104 0.000 2.144 172 G HA2 -0.153 3.792 3.960 -0.026 0.000 0.218 172 G HA3 -0.153 3.792 3.960 -0.026 0.000 0.218 172 G C -0.180 174.789 174.900 0.115 0.000 0.988 172 G CA 0.167 45.234 45.100 -0.055 0.000 0.659 172 G HN 0.368 nan 8.290 nan 0.000 0.522 173 L N 0.691 121.978 121.223 0.106 0.000 2.325 173 L HA 0.653 4.978 4.340 -0.026 0.000 0.279 173 L C 0.886 177.807 176.870 0.085 0.000 1.054 173 L CA -0.962 53.964 54.840 0.142 0.000 0.804 173 L CB 1.857 43.997 42.059 0.134 0.000 1.200 173 L HN -0.060 nan 8.230 nan 0.000 0.436 174 V N 4.777 124.773 119.914 0.138 0.000 2.439 174 V HA 0.207 4.311 4.120 -0.026 0.000 0.271 174 V C -1.916 174.257 176.094 0.132 0.000 1.040 174 V CA -1.211 61.154 62.300 0.108 0.000 1.002 174 V CB 0.754 32.641 31.823 0.107 0.000 1.000 174 V HN 0.614 nan 8.190 nan 0.000 0.477 175 P HA 0.308 nan 4.420 nan 0.000 0.287 175 P C -0.423 176.987 177.300 0.182 0.000 1.294 175 P CA -0.205 62.925 63.100 0.051 0.000 0.776 175 P CB 0.848 32.388 31.700 -0.266 0.000 0.889 176 I N 3.800 124.551 120.570 0.303 0.000 2.396 176 I HA 0.099 4.253 4.170 -0.026 0.000 0.289 176 I C 0.448 176.730 176.117 0.276 0.000 1.056 176 I CA -0.527 60.905 61.300 0.220 0.000 1.365 176 I CB 1.004 39.126 38.000 0.203 0.000 1.407 176 I HN 0.041 nan 8.210 nan 0.000 0.509 177 V N 7.045 127.055 119.914 0.159 0.000 2.348 177 V HA 0.171 4.275 4.120 -0.026 0.000 0.270 177 V C 0.256 176.373 176.094 0.038 0.000 1.037 177 V CA -0.392 61.975 62.300 0.111 0.000 0.872 177 V CB 1.073 32.889 31.823 -0.011 0.000 1.002 177 V HN 0.701 nan 8.190 nan 0.000 0.464 178 E N 8.220 128.456 120.200 0.060 0.000 2.256 178 E HA 0.387 4.722 4.350 -0.026 0.000 0.243 178 E C -2.703 173.916 176.600 0.031 0.000 0.925 178 E CA -1.913 54.510 56.400 0.038 0.000 0.748 178 E CB 1.727 31.456 29.700 0.048 0.000 1.206 178 E HN 0.438 nan 8.360 nan 0.000 0.428 179 P HA 0.241 nan 4.420 nan 0.000 0.295 179 P C -1.181 176.123 177.300 0.006 0.000 1.397 179 P CA -0.433 62.668 63.100 0.000 0.000 0.903 179 P CB 0.944 32.625 31.700 -0.031 0.000 1.028 180 E N 3.350 123.556 120.200 0.010 0.000 2.081 180 E HA 0.282 4.617 4.350 -0.026 0.000 0.276 180 E C -0.769 175.834 176.600 0.006 0.000 0.950 180 E CA -0.851 55.560 56.400 0.018 0.000 0.776 180 E CB 0.951 30.664 29.700 0.021 0.000 1.094 180 E HN 0.111 nan 8.360 nan 0.000 0.402 181 V N 6.663 126.581 119.914 0.007 0.000 2.439 181 V HA 0.078 4.183 4.120 -0.026 0.000 0.271 181 V C 0.491 176.589 176.094 0.007 0.000 1.040 181 V CA -0.210 62.083 62.300 -0.012 0.000 1.002 181 V CB 0.378 32.187 31.823 -0.024 0.000 1.000 181 V HN 0.689 nan 8.190 nan 0.000 0.477 182 L N 6.621 127.843 121.223 -0.001 0.000 2.410 182 L HA 0.213 4.538 4.340 -0.026 0.000 0.273 182 L C 1.457 178.388 176.870 0.102 0.000 1.152 182 L CA 0.072 54.934 54.840 0.036 0.000 0.855 182 L CB 0.838 42.912 42.059 0.026 0.000 1.129 182 L HN 0.816 nan 8.230 nan 0.000 0.463 183 M N 0.857 120.534 119.600 0.128 0.000 2.509 183 M HA 0.070 4.535 4.480 -0.026 0.000 0.250 183 M C 0.059 176.437 176.300 0.129 0.000 1.132 183 M CA 0.768 56.181 55.300 0.188 0.000 1.080 183 M CB 0.141 32.802 32.600 0.102 0.000 1.408 183 M HN 0.578 nan 8.290 nan 0.000 0.484 184 D N 0.301 120.752 120.400 0.086 0.000 2.673 184 D HA 0.317 4.942 4.640 -0.026 0.000 0.278 184 D C 0.511 176.836 176.300 0.042 0.000 1.393 184 D CA -0.231 53.799 54.000 0.050 0.000 0.805 184 D CB -0.390 40.425 40.800 0.026 0.000 1.110 184 D HN 0.295 nan 8.370 nan 0.000 0.476 185 G N 1.073 109.907 108.800 0.057 0.000 2.510 185 G HA2 0.364 4.308 3.960 -0.026 0.000 0.280 185 G HA3 0.364 4.308 3.960 -0.026 0.000 0.280 185 G C -1.412 173.512 174.900 0.040 0.000 1.386 185 G CA -1.059 44.064 45.100 0.038 0.000 1.047 185 G HN -0.108 nan 8.290 nan 0.000 0.527 186 P HA -0.039 nan 4.420 nan 0.000 0.215 186 P C 0.726 178.050 177.300 0.040 0.000 1.163 186 P CA 1.018 64.135 63.100 0.028 0.000 0.894 186 P CB 0.106 31.820 31.700 0.023 0.000 0.791 187 S N -0.350 115.384 115.700 0.056 0.000 2.462 187 S HA 0.441 4.895 4.470 -0.026 0.000 0.294 187 S C 0.411 175.096 174.600 0.142 0.000 1.144 187 S CA -0.597 57.651 58.200 0.080 0.000 1.088 187 S CB 0.795 64.041 63.200 0.077 0.000 1.009 187 S HN 0.196 nan 8.310 nan 0.000 0.484 188 R N 1.538 122.113 120.500 0.126 0.000 2.430 188 R HA 0.253 4.577 4.340 -0.026 0.000 0.325 188 R C -0.479 175.784 176.300 -0.062 0.000 1.048 188 R CA -0.345 55.814 56.100 0.098 0.000 1.183 188 R CB -0.647 29.686 30.300 0.055 0.000 1.406 188 R HN 0.469 nan 8.270 nan 0.000 0.694 189 Q N 1.169 120.956 119.800 -0.023 0.000 2.135 189 Q HA 0.110 4.434 4.340 -0.026 0.000 0.222 189 Q C -0.248 175.711 176.000 -0.069 0.000 0.808 189 Q CA -0.478 55.280 55.803 -0.074 0.000 1.049 189 Q CB 0.651 29.381 28.738 -0.013 0.000 1.168 189 Q HN 0.509 nan 8.270 nan 0.000 0.483 190 H N -0.456 118.623 119.070 0.016 0.000 2.771 190 H HA 0.241 4.782 4.556 -0.026 0.000 0.364 190 H C 0.252 175.593 175.328 0.021 0.000 1.133 190 H CA 0.136 56.197 56.048 0.021 0.000 1.423 190 H CB 0.675 30.451 29.762 0.025 0.000 1.425 190 H HN 0.008 nan 8.280 nan 0.000 0.606 191 S N 2.021 117.779 115.700 0.096 0.000 2.645 191 S HA 0.109 4.563 4.470 -0.026 0.000 0.266 191 S C 1.459 176.124 174.600 0.108 0.000 1.258 191 S CA -0.658 57.571 58.200 0.048 0.000 0.990 191 S CB 0.961 64.190 63.200 0.049 0.000 0.967 191 S HN 0.778 nan 8.310 nan 0.000 0.556 192 I N 0.593 121.201 120.570 0.064 0.000 2.394 192 I HA -0.160 3.995 4.170 -0.026 0.000 0.251 192 I C 2.086 178.284 176.117 0.134 0.000 1.136 192 I CA 1.387 62.740 61.300 0.090 0.000 1.425 192 I CB -0.538 37.483 38.000 0.035 0.000 1.079 192 I HN 0.837 nan 8.210 nan 0.000 0.425 193 T N 0.556 115.167 114.554 0.096 0.000 2.708 193 T HA -0.229 4.106 4.350 -0.026 0.000 0.266 193 T C 1.926 176.737 174.700 0.184 0.000 1.037 193 T CA 1.671 63.839 62.100 0.112 0.000 1.146 193 T CB -0.280 68.616 68.868 0.046 0.000 0.865 193 T HN 0.272 nan 8.240 nan 0.000 0.435 194 R N 0.929 121.519 120.500 0.151 0.000 2.083 194 R HA -0.044 4.280 4.340 -0.026 0.000 0.237 194 R C 2.614 178.994 176.300 0.133 0.000 1.137 194 R CA 1.667 57.850 56.100 0.138 0.000 0.951 194 R CB -1.428 28.953 30.300 0.135 0.000 0.851 194 R HN 0.463 nan 8.270 nan 0.000 0.434 195 C N -0.153 119.257 119.300 0.182 0.000 2.413 195 C HA -0.085 4.359 4.460 -0.026 0.000 0.276 195 C C 2.512 177.579 174.990 0.129 0.000 1.248 195 C CA 0.844 59.945 59.018 0.138 0.000 1.742 195 C CB -1.600 26.259 27.740 0.200 0.000 2.017 195 C HN 0.634 nan 8.230 nan 0.000 0.481 196 F N 1.726 121.708 119.950 0.053 0.000 2.095 196 F HA -0.106 4.406 4.527 -0.025 0.000 0.298 196 F C 2.399 178.229 175.800 0.049 0.000 1.104 196 F CA 2.293 60.325 58.000 0.053 0.000 1.232 196 F CB -0.434 38.598 39.000 0.054 0.000 0.987 196 F HN 0.188 nan 8.300 nan 0.000 0.475 197 E N 0.174 120.479 120.200 0.175 0.000 2.047 197 E HA -0.145 4.189 4.350 -0.026 0.000 0.191 197 E C 2.534 179.111 176.600 -0.038 0.000 0.987 197 E CA 1.417 57.853 56.400 0.060 0.000 0.799 197 E CB -0.844 28.930 29.700 0.125 0.000 0.752 197 E HN 0.336 nan 8.360 nan 0.000 0.449 198 V N 1.196 121.100 119.914 -0.017 0.000 2.295 198 V HA -0.246 3.859 4.120 -0.026 0.000 0.246 198 V C 2.378 178.436 176.094 -0.060 0.000 1.049 198 V CA 2.186 64.464 62.300 -0.036 0.000 1.024 198 V CB -0.869 30.927 31.823 -0.047 0.000 0.648 198 V HN 0.282 nan 8.190 nan 0.000 0.447 199 T N -0.591 113.914 114.554 -0.081 0.000 2.788 199 T HA -0.249 4.085 4.350 -0.026 0.000 0.268 199 T C 1.933 176.561 174.700 -0.120 0.000 1.044 199 T CA 1.817 63.865 62.100 -0.086 0.000 1.139 199 T CB -0.195 68.626 68.868 -0.078 0.000 0.867 199 T HN 0.466 nan 8.240 nan 0.000 0.454 200 K N 0.740 121.009 120.400 -0.218 0.000 2.026 200 K HA -0.081 4.223 4.320 -0.026 0.000 0.208 200 K C 2.186 178.750 176.600 -0.059 0.000 1.048 200 K CA 1.123 57.282 56.287 -0.213 0.000 0.929 200 K CB -0.261 32.029 32.500 -0.350 0.000 0.713 200 K HN 0.140 nan 8.250 nan 0.000 0.439 201 V N 0.768 120.658 119.914 -0.040 0.000 2.358 201 V HA -0.215 3.890 4.120 -0.026 0.000 0.246 201 V C 2.335 178.469 176.094 0.068 0.000 1.047 201 V CA 1.416 63.735 62.300 0.030 0.000 1.035 201 V CB -0.143 31.687 31.823 0.012 0.000 0.658 201 V HN 0.163 nan 8.190 nan 0.000 0.452 202 V N -0.047 119.877 119.914 0.016 0.000 2.255 202 V HA -0.278 3.826 4.120 -0.026 0.000 0.247 202 V C 2.323 178.427 176.094 0.017 0.000 1.051 202 V CA 2.202 64.505 62.300 0.004 0.000 1.018 202 V CB -0.551 31.262 31.823 -0.018 0.000 0.641 202 V HN 0.439 nan 8.190 nan 0.000 0.445 203 L N -0.524 120.720 121.223 0.035 0.000 2.083 203 L HA -0.213 4.112 4.340 -0.026 0.000 0.209 203 L C 2.592 179.570 176.870 0.180 0.000 1.083 203 L CA 2.080 56.980 54.840 0.100 0.000 0.752 203 L CB -0.882 41.239 42.059 0.102 0.000 0.899 203 L HN 0.516 nan 8.230 nan 0.000 0.433 204 H N 0.042 119.145 119.070 0.054 0.000 2.321 204 H HA -0.157 4.384 4.556 -0.025 0.000 0.300 204 H C 2.130 177.498 175.328 0.066 0.000 1.087 204 H CA 2.273 58.356 56.048 0.059 0.000 1.319 204 H CB -0.065 29.702 29.762 0.009 0.000 1.379 204 H HN 0.106 nan 8.280 nan 0.000 0.501 205 T N -0.090 114.427 114.554 -0.062 0.000 2.777 205 T HA -0.106 4.228 4.350 -0.026 0.000 0.266 205 T C 2.272 176.900 174.700 -0.121 0.000 1.040 205 T CA 1.180 63.209 62.100 -0.119 0.000 1.141 205 T CB -0.496 68.368 68.868 -0.006 0.000 0.868 205 T HN 0.145 nan 8.240 nan 0.000 0.444 206 V N 0.903 120.744 119.914 -0.121 0.000 2.255 206 V HA -0.159 3.946 4.120 -0.026 0.000 0.247 206 V C 2.133 178.059 176.094 -0.281 0.000 1.051 206 V CA 1.770 63.931 62.300 -0.231 0.000 1.018 206 V CB -0.718 30.895 31.823 -0.351 0.000 0.641 206 V HN 0.403 nan 8.190 nan 0.000 0.445 207 F N 0.255 120.159 119.950 -0.077 0.000 2.259 207 F HA -0.061 4.452 4.527 -0.023 0.000 0.298 207 F C 2.337 178.182 175.800 0.076 0.000 1.088 207 F CA 1.704 59.687 58.000 -0.029 0.000 1.358 207 F CB -0.442 38.454 39.000 -0.174 0.000 1.040 207 F HN 0.055 nan 8.300 nan 0.000 0.505 208 K N 0.413 120.843 120.400 0.050 0.000 2.032 208 K HA -0.190 4.114 4.320 -0.026 0.000 0.209 208 K C 1.949 178.622 176.600 0.121 0.000 1.048 208 K CA 1.677 57.971 56.287 0.012 0.000 0.927 208 K CB -0.020 32.357 32.500 -0.205 0.000 0.712 208 K HN 0.083 nan 8.250 nan 0.000 0.441 209 E N 0.741 120.968 120.200 0.044 0.000 2.107 209 E HA -0.125 4.209 4.350 -0.026 0.000 0.191 209 E C 2.178 178.814 176.600 0.060 0.000 0.982 209 E CA 0.751 57.172 56.400 0.035 0.000 0.809 209 E CB -0.118 29.566 29.700 -0.027 0.000 0.756 209 E HN 0.368 nan 8.360 nan 0.000 0.459 210 L N 0.167 121.442 121.223 0.087 0.000 2.042 210 L HA -0.186 4.138 4.340 -0.026 0.000 0.210 210 L C 2.492 179.464 176.870 0.169 0.000 1.076 210 L CA 1.218 56.138 54.840 0.134 0.000 0.749 210 L CB -0.524 41.678 42.059 0.238 0.000 0.893 210 L HN 0.055 nan 8.230 nan 0.000 0.432 211 F N 1.094 121.139 119.950 0.157 0.000 2.065 211 F HA -0.279 4.233 4.527 -0.025 0.000 0.298 211 F C 2.492 178.269 175.800 -0.040 0.000 1.112 211 F CA 1.966 59.981 58.000 0.025 0.000 1.212 211 F CB -0.144 38.940 39.000 0.141 0.000 0.975 211 F HN 0.047 nan 8.300 nan 0.000 0.476 212 E N -0.279 120.006 120.200 0.141 0.000 2.150 212 E HA -0.130 4.205 4.350 -0.026 0.000 0.193 212 E C 1.901 178.449 176.600 -0.086 0.000 0.985 212 E CA 0.788 57.202 56.400 0.023 0.000 0.814 212 E CB -0.300 29.454 29.700 0.091 0.000 0.752 212 E HN 0.460 nan 8.360 nan 0.000 0.466 213 A N 0.557 123.331 122.820 -0.077 0.000 2.278 213 A HA 0.057 4.362 4.320 -0.026 0.000 0.212 213 A C 0.329 177.823 177.584 -0.150 0.000 1.213 213 A CA -0.064 51.913 52.037 -0.100 0.000 0.840 213 A CB -0.246 18.706 19.000 -0.080 0.000 0.866 213 A HN 0.189 nan 8.150 nan 0.000 0.489 214 R N -1.764 118.597 120.500 -0.230 0.000 3.531 214 R HA -0.121 4.204 4.340 -0.026 0.000 0.280 214 R C -0.671 175.490 176.300 -0.233 0.000 1.130 214 R CA 0.530 56.460 56.100 -0.284 0.000 0.757 214 R CB -2.614 27.550 30.300 -0.227 0.000 1.218 214 R HN 0.250 nan 8.270 nan 0.000 0.454 215 V N 1.560 121.351 119.914 -0.204 0.000 2.555 215 V HA 0.102 4.206 4.120 -0.026 0.000 0.286 215 V C 0.767 176.744 176.094 -0.195 0.000 1.044 215 V CA -0.325 61.895 62.300 -0.133 0.000 1.026 215 V CB 1.245 33.057 31.823 -0.018 0.000 0.981 215 V HN 0.210 nan 8.190 nan 0.000 0.480 216 L N 5.837 126.992 121.223 -0.114 0.000 2.369 216 L HA 0.259 4.583 4.340 -0.026 0.000 0.279 216 L C 0.697 177.628 176.870 0.102 0.000 1.108 216 L CA 0.506 55.296 54.840 -0.084 0.000 0.852 216 L CB 0.091 42.123 42.059 -0.045 0.000 1.169 216 L HN 0.520 nan 8.230 nan 0.000 0.452 217 F N 1.759 121.749 119.950 0.068 0.000 2.186 217 F HA -0.089 4.422 4.527 -0.027 0.000 0.299 217 F C 1.950 177.798 175.800 0.081 0.000 1.090 217 F CA 0.997 59.065 58.000 0.112 0.000 1.307 217 F CB -0.605 38.472 39.000 0.128 0.000 1.019 217 F HN 0.618 nan 8.300 nan 0.000 0.489 218 E N -0.654 119.691 120.200 0.242 0.000 2.338 218 E HA -0.024 4.310 4.350 -0.026 0.000 0.197 218 E C 1.914 178.573 176.600 0.098 0.000 1.007 218 E CA 0.937 57.422 56.400 0.143 0.000 0.849 218 E CB -0.442 29.314 29.700 0.092 0.000 0.774 218 E HN 0.276 nan 8.360 nan 0.000 0.506 219 G N 0.409 109.266 108.800 0.095 0.000 4.222 219 G HA2 0.446 4.391 3.960 -0.026 0.000 0.301 219 G HA3 0.446 4.391 3.960 -0.026 0.000 0.301 219 G C -0.131 174.806 174.900 0.061 0.000 1.171 219 G CA -0.353 44.782 45.100 0.059 0.000 0.937 219 G HN 0.106 nan 8.290 nan 0.000 0.557 220 M N -1.436 118.215 119.600 0.084 0.000 2.683 220 M HA 0.738 5.202 4.480 -0.026 0.000 0.274 220 M C -1.817 174.514 176.300 0.052 0.000 1.272 220 M CA -1.033 54.312 55.300 0.075 0.000 0.833 220 M CB 1.937 34.605 32.600 0.112 0.000 1.708 220 M HN -0.190 nan 8.290 nan 0.000 0.463 221 I N 1.656 122.242 120.570 0.028 0.000 2.582 221 I HA 0.478 4.632 4.170 -0.026 0.000 0.292 221 I C -1.537 174.566 176.117 -0.022 0.000 1.066 221 I CA -0.974 60.310 61.300 -0.027 0.000 1.053 221 I CB 2.416 40.364 38.000 -0.087 0.000 1.241 221 I HN 0.640 nan 8.210 nan 0.000 0.421 222 L N 6.638 127.820 121.223 -0.069 0.000 2.312 222 L HA 0.398 4.722 4.340 -0.026 0.000 0.281 222 L C -0.165 176.614 176.870 -0.152 0.000 1.070 222 L CA 0.122 54.911 54.840 -0.084 0.000 0.805 222 L CB 0.731 42.747 42.059 -0.071 0.000 1.174 222 L HN 0.534 nan 8.230 nan 0.000 0.434 223 K N 7.045 127.389 120.400 -0.093 0.000 2.592 223 K HA 0.498 4.802 4.320 -0.026 0.000 0.212 223 K C -2.793 173.787 176.600 -0.033 0.000 1.013 223 K CA -1.598 54.642 56.287 -0.079 0.000 1.034 223 K CB 1.029 33.527 32.500 -0.004 0.000 1.292 223 K HN 0.376 nan 8.250 nan 0.000 0.521 224 P HA 0.145 nan 4.420 nan 0.000 0.285 224 P C -1.015 176.385 177.300 0.168 0.000 1.280 224 P CA -0.653 62.467 63.100 0.033 0.000 0.862 224 P CB 0.841 32.544 31.700 0.004 0.000 1.153 225 N N 1.558 120.348 118.700 0.149 0.000 2.453 225 N HA 0.047 4.772 4.740 -0.026 0.000 0.253 225 N C 0.164 175.810 175.510 0.226 0.000 1.252 225 N CA 0.014 53.168 53.050 0.174 0.000 0.917 225 N CB 0.241 38.786 38.487 0.098 0.000 1.117 225 N HN 0.383 nan 8.380 nan 0.000 0.442 226 M N 0.483 120.170 119.600 0.146 0.000 2.198 226 M HA 0.103 4.568 4.480 -0.026 0.000 0.315 226 M C 0.011 176.319 176.300 0.014 0.000 1.134 226 M CA -0.625 54.672 55.300 -0.006 0.000 1.171 226 M CB 0.772 33.231 32.600 -0.236 0.000 1.413 226 M HN 0.227 nan 8.290 nan 0.000 0.467 227 V N 3.089 123.008 119.914 0.007 0.000 2.389 227 V HA 0.388 4.492 4.120 -0.026 0.000 0.264 227 V C -0.212 175.883 176.094 0.002 0.000 1.049 227 V CA 0.090 62.427 62.300 0.062 0.000 0.932 227 V CB -0.013 31.914 31.823 0.173 0.000 1.011 227 V HN 0.621 nan 8.190 nan 0.000 0.475 228 I N 3.598 124.186 120.570 0.031 0.000 2.908 228 I HA 0.443 4.597 4.170 -0.026 0.000 0.300 228 I C -1.132 175.012 176.117 0.045 0.000 1.385 228 I CA -0.698 60.596 61.300 -0.010 0.000 1.004 228 I CB 2.666 40.630 38.000 -0.060 0.000 1.309 228 I HN 0.672 nan 8.210 nan 0.000 0.449 229 D N 4.349 124.743 120.400 -0.010 0.000 2.358 229 D HA 0.401 5.026 4.640 -0.026 0.000 0.244 229 D C 0.485 176.653 176.300 -0.221 0.000 1.163 229 D CA -0.265 53.684 54.000 -0.084 0.000 0.945 229 D CB 0.412 41.161 40.800 -0.085 0.000 1.152 229 D HN 0.652 nan 8.370 nan 0.000 0.451 230 G N -0.624 107.785 108.800 -0.651 0.000 2.630 230 G HA2 -0.051 3.893 3.960 -0.026 0.000 0.236 230 G HA3 -0.051 3.893 3.960 -0.026 0.000 0.236 230 G C 0.705 175.470 174.900 -0.223 0.000 1.248 230 G CA -0.509 44.217 45.100 -0.623 0.000 0.844 230 G HN 0.542 nan 8.290 nan 0.000 0.588 231 K N -0.293 120.040 120.400 -0.112 0.000 2.152 231 K HA -0.108 4.197 4.320 -0.026 0.000 0.206 231 K C 0.676 177.245 176.600 -0.052 0.000 1.048 231 K CA 1.476 57.731 56.287 -0.053 0.000 0.933 231 K CB 0.096 32.584 32.500 -0.020 0.000 0.721 231 K HN 0.440 nan 8.250 nan 0.000 0.447 232 D N -1.064 119.298 120.400 -0.063 0.000 2.358 232 D HA 0.112 4.736 4.640 -0.026 0.000 0.224 232 D C -0.349 175.919 176.300 -0.054 0.000 1.123 232 D CA 0.156 54.129 54.000 -0.045 0.000 0.833 232 D CB 1.212 41.995 40.800 -0.029 0.000 0.946 232 D HN 0.187 nan 8.370 nan 0.000 0.505 233 A N 0.466 123.239 122.820 -0.079 0.000 2.709 233 A HA 0.146 4.450 4.320 -0.026 0.000 0.241 233 A C 0.133 177.677 177.584 -0.066 0.000 0.879 233 A CA -0.500 51.495 52.037 -0.071 0.000 1.120 233 A CB 0.374 19.321 19.000 -0.089 0.000 1.226 233 A HN -0.147 nan 8.150 nan 0.000 0.468 234 R N 0.515 120.984 120.500 -0.051 0.000 2.343 234 R HA 0.290 4.615 4.340 -0.026 0.000 0.326 234 R C 0.266 176.556 176.300 -0.017 0.000 1.055 234 R CA 0.187 56.267 56.100 -0.033 0.000 0.961 234 R CB 0.496 30.786 30.300 -0.018 0.000 0.978 234 R HN 0.662 nan 8.270 nan 0.000 0.443 235 I N 0.902 121.464 120.570 -0.014 0.000 4.770 235 I HA 0.150 4.304 4.170 -0.026 0.000 0.327 235 I C 0.123 176.242 176.117 0.003 0.000 1.271 235 I CA 0.096 61.393 61.300 -0.005 0.000 1.320 235 I CB 0.513 38.507 38.000 -0.010 0.000 1.319 235 I HN 0.530 nan 8.210 nan 0.000 0.462 236 A N 2.004 124.824 122.820 0.001 0.000 2.566 236 A HA 0.284 4.589 4.320 -0.026 0.000 0.245 236 A C 0.809 178.414 177.584 0.036 0.000 1.056 236 A CA 0.691 52.731 52.037 0.006 0.000 0.757 236 A CB -0.331 18.663 19.000 -0.011 0.000 0.979 236 A HN 0.556 nan 8.150 nan 0.000 0.508 237 S N 2.312 118.034 115.700 0.036 0.000 2.596 237 S HA 0.205 4.659 4.470 -0.026 0.000 0.260 237 S C 1.257 175.926 174.600 0.114 0.000 1.336 237 S CA -0.161 58.076 58.200 0.061 0.000 0.993 237 S CB 0.678 63.903 63.200 0.041 0.000 0.923 237 S HN 0.778 nan 8.310 nan 0.000 0.567 238 V N 1.699 121.698 119.914 0.141 0.000 2.287 238 V HA -0.185 3.920 4.120 -0.026 0.000 0.248 238 V C 2.663 178.862 176.094 0.175 0.000 1.053 238 V CA 2.493 64.928 62.300 0.225 0.000 1.027 238 V CB -1.392 30.490 31.823 0.098 0.000 0.646 238 V HN 0.876 nan 8.190 nan 0.000 0.447 239 E N -0.008 120.251 120.200 0.099 0.000 2.077 239 E HA -0.234 4.100 4.350 -0.026 0.000 0.193 239 E C 2.198 178.820 176.600 0.037 0.000 0.989 239 E CA 1.505 57.946 56.400 0.067 0.000 0.800 239 E CB -0.282 29.448 29.700 0.049 0.000 0.746 239 E HN 0.766 nan 8.360 nan 0.000 0.452 240 E N 0.331 120.544 120.200 0.021 0.000 2.072 240 E HA -0.145 4.189 4.350 -0.026 0.000 0.191 240 E C 1.895 178.477 176.600 -0.030 0.000 0.985 240 E CA 1.041 57.434 56.400 -0.011 0.000 0.801 240 E CB 0.125 29.815 29.700 -0.017 0.000 0.750 240 E HN 0.084 nan 8.360 nan 0.000 0.452 241 V N 1.422 121.301 119.914 -0.059 0.000 2.261 241 V HA -0.274 3.831 4.120 -0.026 0.000 0.246 241 V C 2.524 178.538 176.094 -0.133 0.000 1.047 241 V CA 1.851 64.046 62.300 -0.175 0.000 1.015 241 V CB -0.879 30.629 31.823 -0.524 0.000 0.642 241 V HN 0.485 nan 8.190 nan 0.000 0.446 242 A N -0.096 122.681 122.820 -0.072 0.000 1.873 242 A HA -0.299 4.006 4.320 -0.026 0.000 0.218 242 A C 2.400 180.002 177.584 0.031 0.000 1.193 242 A CA 2.523 54.549 52.037 -0.017 0.000 0.629 242 A CB -0.764 18.264 19.000 0.047 0.000 0.826 242 A HN 0.507 nan 8.150 nan 0.000 0.447 243 E N -0.089 120.132 120.200 0.036 0.000 2.047 243 E HA -0.161 4.174 4.350 -0.026 0.000 0.191 243 E C 2.124 178.780 176.600 0.093 0.000 0.987 243 E CA 1.675 58.109 56.400 0.056 0.000 0.799 243 E CB -0.410 29.297 29.700 0.012 0.000 0.752 243 E HN 0.737 nan 8.360 nan 0.000 0.449 244 K N -0.612 119.827 120.400 0.064 0.000 2.155 244 K HA -0.033 4.271 4.320 -0.026 0.000 0.203 244 K C 2.521 179.305 176.600 0.307 0.000 1.052 244 K CA 1.561 57.939 56.287 0.153 0.000 0.948 244 K CB -0.273 32.272 32.500 0.075 0.000 0.728 244 K HN 0.266 nan 8.250 nan 0.000 0.448 245 T N 1.045 115.701 114.554 0.169 0.000 2.737 245 T HA -0.096 4.238 4.350 -0.026 0.000 0.265 245 T C 2.001 176.834 174.700 0.223 0.000 1.038 245 T CA 1.057 63.251 62.100 0.156 0.000 1.144 245 T CB -0.125 68.743 68.868 -0.001 0.000 0.866 245 T HN -0.065 nan 8.240 nan 0.000 0.434 246 V N 0.826 120.877 119.914 0.229 0.000 2.407 246 V HA -0.181 3.923 4.120 -0.026 0.000 0.248 246 V C 2.254 178.541 176.094 0.321 0.000 1.055 246 V CA 1.842 64.315 62.300 0.289 0.000 1.049 246 V CB -0.633 31.347 31.823 0.262 0.000 0.662 246 V HN 0.546 nan 8.190 nan 0.000 0.455 247 H N -0.417 118.787 119.070 0.224 0.000 2.293 247 H HA -0.155 4.386 4.556 -0.026 0.000 0.300 247 H C 2.257 177.753 175.328 0.280 0.000 1.082 247 H CA 2.285 58.482 56.048 0.248 0.000 1.308 247 H CB -0.256 29.652 29.762 0.244 0.000 1.375 247 H HN 0.151 nan 8.280 nan 0.000 0.495 248 V N 0.223 120.360 119.914 0.373 0.000 2.490 248 V HA -0.179 3.925 4.120 -0.026 0.000 0.250 248 V C 2.190 178.290 176.094 0.011 0.000 1.061 248 V CA 1.761 64.094 62.300 0.056 0.000 1.064 248 V CB -0.441 31.268 31.823 -0.191 0.000 0.670 248 V HN 0.448 nan 8.190 nan 0.000 0.461 249 L N -0.683 120.585 121.223 0.076 0.000 2.109 249 L HA -0.113 4.211 4.340 -0.026 0.000 0.207 249 L C 2.581 179.571 176.870 0.200 0.000 1.086 249 L CA 1.531 56.368 54.840 -0.005 0.000 0.760 249 L CB -0.620 41.317 42.059 -0.204 0.000 0.910 249 L HN 0.218 nan 8.230 nan 0.000 0.437 250 K N -0.108 120.476 120.400 0.307 0.000 2.211 250 K HA -0.157 4.148 4.320 -0.026 0.000 0.203 250 K C 2.117 178.754 176.600 0.062 0.000 1.050 250 K CA 1.036 57.465 56.287 0.238 0.000 0.945 250 K CB -0.036 32.526 32.500 0.104 0.000 0.732 250 K HN 0.433 nan 8.250 nan 0.000 0.451 251 Q N -0.455 119.337 119.800 -0.012 0.000 2.172 251 Q HA -0.093 4.232 4.340 -0.026 0.000 0.200 251 Q C 1.699 177.685 176.000 -0.024 0.000 0.964 251 Q CA 1.803 57.579 55.803 -0.044 0.000 0.855 251 Q CB 0.247 28.942 28.738 -0.071 0.000 0.918 251 Q HN 0.439 nan 8.270 nan 0.000 0.444 252 T N -4.287 110.249 114.554 -0.031 0.000 2.954 252 T HA 0.218 4.552 4.350 -0.026 0.000 0.252 252 T C 0.452 175.015 174.700 -0.228 0.000 0.983 252 T CA -0.294 61.775 62.100 -0.051 0.000 0.941 252 T CB 0.333 69.198 68.868 -0.004 0.000 1.141 252 T HN -0.123 nan 8.240 nan 0.000 0.500 253 V N 4.123 123.875 119.914 -0.270 0.000 2.328 253 V HA 0.437 4.541 4.120 -0.026 0.000 0.278 253 V C -2.572 173.345 176.094 -0.295 0.000 1.021 253 V CA -2.288 59.635 62.300 -0.628 0.000 0.838 253 V CB 1.012 32.454 31.823 -0.635 0.000 0.999 253 V HN 0.175 nan 8.190 nan 0.000 0.447 254 P HA 0.016 nan 4.420 nan 0.000 0.265 254 P C 0.823 178.158 177.300 0.057 0.000 1.187 254 P CA 0.252 63.202 63.100 -0.250 0.000 0.766 254 P CB 0.762 32.185 31.700 -0.462 0.000 0.820 255 A N 3.807 126.640 122.820 0.022 0.000 2.076 255 A HA -0.171 4.134 4.320 -0.026 0.000 0.220 255 A C 2.066 179.671 177.584 0.035 0.000 1.160 255 A CA 1.978 53.968 52.037 -0.078 0.000 0.653 255 A CB -1.362 17.543 19.000 -0.158 0.000 0.801 255 A HN 0.568 nan 8.150 nan 0.000 0.455 256 A N -0.554 122.315 122.820 0.083 0.000 2.067 256 A HA 0.231 4.535 4.320 -0.026 0.000 0.219 256 A C 1.041 178.723 177.584 0.163 0.000 1.158 256 A CA 0.729 52.849 52.037 0.138 0.000 0.661 256 A CB -0.600 18.549 19.000 0.249 0.000 0.801 256 A HN 0.301 nan 8.150 nan 0.000 0.452 257 V N 2.161 122.165 119.914 0.150 0.000 2.479 257 V HA 0.056 4.160 4.120 -0.026 0.000 0.281 257 V C -0.923 175.289 176.094 0.196 0.000 1.031 257 V CA -0.494 61.889 62.300 0.138 0.000 1.038 257 V CB 1.030 32.847 31.823 -0.010 0.000 0.981 257 V HN 0.386 nan 8.190 nan 0.000 0.478 258 P HA 0.108 nan 4.420 nan 0.000 0.224 258 P C 0.562 177.925 177.300 0.106 0.000 1.157 258 P CA 0.929 64.093 63.100 0.106 0.000 0.799 258 P CB 0.595 32.327 31.700 0.054 0.000 0.809 259 G N -0.460 108.363 108.800 0.038 0.000 2.720 259 G HA2 0.601 4.545 3.960 -0.026 0.000 0.295 259 G HA3 0.601 4.545 3.960 -0.026 0.000 0.295 259 G C -1.824 172.972 174.900 -0.172 0.000 1.437 259 G CA -0.488 44.591 45.100 -0.035 0.000 0.886 259 G HN -0.047 nan 8.290 nan 0.000 0.509 260 I N 1.057 121.463 120.570 -0.273 0.000 2.418 260 I HA 0.597 4.751 4.170 -0.026 0.000 0.287 260 I C 0.100 175.904 176.117 -0.522 0.000 1.008 260 I CA -0.934 60.077 61.300 -0.482 0.000 1.104 260 I CB 2.236 39.795 38.000 -0.734 0.000 1.264 260 I HN 0.621 nan 8.210 nan 0.000 0.438 261 A N 6.914 129.455 122.820 -0.464 0.000 2.323 261 A HA 0.701 5.005 4.320 -0.026 0.000 0.305 261 A C -0.834 176.616 177.584 -0.223 0.000 1.275 261 A CA -0.357 51.483 52.037 -0.327 0.000 0.804 261 A CB 0.192 19.044 19.000 -0.247 0.000 1.152 261 A HN 0.506 nan 8.150 nan 0.000 0.487 262 F N 1.815 121.788 119.950 0.039 0.000 2.459 262 F HA 0.413 4.926 4.527 -0.025 0.000 0.346 262 F C 0.798 176.779 175.800 0.303 0.000 1.128 262 F CA -0.259 57.835 58.000 0.157 0.000 1.268 262 F CB 0.852 39.986 39.000 0.223 0.000 1.161 262 F HN 0.585 nan 8.300 nan 0.000 0.583 263 L N 0.242 121.722 121.223 0.428 0.000 2.418 263 L HA 0.472 4.797 4.340 -0.026 0.000 0.265 263 L C 0.924 177.977 176.870 0.305 0.000 1.143 263 L CA -0.140 54.918 54.840 0.363 0.000 0.809 263 L CB 0.802 42.982 42.059 0.200 0.000 1.124 263 L HN 0.649 nan 8.230 nan 0.000 0.456 264 S N -0.006 115.757 115.700 0.105 0.000 2.439 264 S HA 0.212 4.666 4.470 -0.026 0.000 0.224 264 S C 1.521 176.078 174.600 -0.072 0.000 1.029 264 S CA 0.227 58.299 58.200 -0.213 0.000 0.946 264 S CB -0.714 62.150 63.200 -0.561 0.000 0.797 264 S HN 1.781 nan 8.310 nan 0.000 0.504 265 G N 0.901 109.699 108.800 -0.003 0.000 2.166 265 G HA2 0.061 4.005 3.960 -0.026 0.000 0.260 265 G HA3 0.061 4.005 3.960 -0.026 0.000 0.260 265 G C 1.095 175.997 174.900 0.004 0.000 0.986 265 G CA 0.583 45.695 45.100 0.019 0.000 0.683 265 G HN 1.883 nan 8.290 nan 0.000 0.527 266 G N -1.895 106.893 108.800 -0.019 0.000 2.184 266 G HA2 -0.176 3.768 3.960 -0.026 0.000 0.206 266 G HA3 -0.176 3.768 3.960 -0.026 0.000 0.206 266 G C 0.318 175.200 174.900 -0.029 0.000 0.995 266 G CA 0.744 45.834 45.100 -0.017 0.000 0.651 266 G HN 1.044 nan 8.290 nan 0.000 0.511 267 Q N 1.361 121.132 119.800 -0.049 0.000 2.454 267 Q HA 0.447 4.772 4.340 -0.026 0.000 0.247 267 Q C 1.314 177.266 176.000 -0.080 0.000 1.028 267 Q CA 0.673 56.443 55.803 -0.055 0.000 0.910 267 Q CB 0.483 29.181 28.738 -0.066 0.000 1.276 267 Q HN 0.565 nan 8.270 nan 0.000 0.489 268 T N -1.640 112.871 114.554 -0.072 0.000 2.802 268 T HA -0.010 4.325 4.350 -0.026 0.000 0.305 268 T C 0.443 175.072 174.700 -0.119 0.000 1.053 268 T CA -0.647 61.409 62.100 -0.073 0.000 1.058 268 T CB 0.509 69.343 68.868 -0.056 0.000 0.988 268 T HN 0.423 nan 8.240 nan 0.000 0.539 269 D N 0.147 120.495 120.400 -0.088 0.000 2.104 269 D HA -0.095 4.529 4.640 -0.026 0.000 0.194 269 D C 1.903 178.114 176.300 -0.149 0.000 0.994 269 D CA 1.567 55.507 54.000 -0.100 0.000 0.830 269 D CB -0.249 40.539 40.800 -0.019 0.000 0.959 269 D HN 0.870 nan 8.370 nan 0.000 0.452 270 E N 0.458 120.588 120.200 -0.117 0.000 2.046 270 E HA -0.151 4.183 4.350 -0.026 0.000 0.190 270 E C 1.873 178.269 176.600 -0.342 0.000 0.982 270 E CA 0.662 56.965 56.400 -0.162 0.000 0.800 270 E CB 0.144 29.836 29.700 -0.015 0.000 0.756 270 E HN 0.260 nan 8.360 nan 0.000 0.449 271 E N 0.164 120.185 120.200 -0.298 0.000 2.065 271 E HA -0.282 4.052 4.350 -0.026 0.000 0.201 271 E C 2.030 178.329 176.600 -0.502 0.000 1.016 271 E CA 1.202 57.323 56.400 -0.466 0.000 0.818 271 E CB -0.209 29.330 29.700 -0.268 0.000 0.749 271 E HN 0.335 nan 8.360 nan 0.000 0.453 272 A N 0.607 123.244 122.820 -0.306 0.000 1.908 272 A HA -0.210 4.094 4.320 -0.026 0.000 0.218 272 A C 2.366 179.856 177.584 -0.158 0.000 1.181 272 A CA 2.112 53.996 52.037 -0.254 0.000 0.627 272 A CB -0.820 17.845 19.000 -0.557 0.000 0.818 272 A HN 0.224 nan 8.150 nan 0.000 0.445 273 T N 0.077 114.438 114.554 -0.322 0.000 2.732 273 T HA 0.082 4.417 4.350 -0.026 0.000 0.261 273 T C 2.293 176.570 174.700 -0.704 0.000 1.040 273 T CA 1.456 63.277 62.100 -0.465 0.000 1.145 273 T CB -0.499 67.938 68.868 -0.717 0.000 0.866 273 T HN 0.584 nan 8.240 nan 0.000 0.427 274 A N 1.253 123.480 122.820 -0.989 0.000 1.902 274 A HA -0.175 4.129 4.320 -0.026 0.000 0.217 274 A C 1.930 179.318 177.584 -0.326 0.000 1.181 274 A CA 1.830 53.336 52.037 -0.885 0.000 0.623 274 A CB -1.014 17.536 19.000 -0.750 0.000 0.818 274 A HN 0.694 nan 8.150 nan 0.000 0.443 275 H N -1.466 117.468 119.070 -0.226 0.000 2.321 275 H HA -0.118 4.422 4.556 -0.026 0.000 0.300 275 H C 2.037 177.288 175.328 -0.128 0.000 1.087 275 H CA 1.305 57.263 56.048 -0.150 0.000 1.319 275 H CB -0.079 29.580 29.762 -0.171 0.000 1.379 275 H HN 0.422 nan 8.280 nan 0.000 0.501 276 L N 0.043 121.275 121.223 0.015 0.000 2.046 276 L HA -0.154 4.171 4.340 -0.026 0.000 0.208 276 L C 2.429 179.340 176.870 0.068 0.000 1.077 276 L CA 1.566 56.435 54.840 0.048 0.000 0.747 276 L CB -0.771 41.373 42.059 0.142 0.000 0.896 276 L HN 0.103 nan 8.230 nan 0.000 0.432 277 S N -0.786 114.932 115.700 0.029 0.000 2.356 277 S HA -0.154 4.301 4.470 -0.026 0.000 0.223 277 S C 2.171 176.842 174.600 0.118 0.000 1.032 277 S CA 1.207 59.466 58.200 0.099 0.000 1.005 277 S CB -0.502 62.803 63.200 0.175 0.000 0.867 277 S HN 0.677 nan 8.310 nan 0.000 0.449 278 A N 1.398 124.282 122.820 0.106 0.000 1.908 278 A HA -0.107 4.197 4.320 -0.026 0.000 0.218 278 A C 2.246 179.888 177.584 0.096 0.000 1.181 278 A CA 1.818 53.919 52.037 0.108 0.000 0.627 278 A CB -0.684 18.382 19.000 0.109 0.000 0.818 278 A HN 0.628 nan 8.150 nan 0.000 0.445 279 M N -0.483 119.171 119.600 0.089 0.000 2.159 279 M HA -0.118 4.346 4.480 -0.026 0.000 0.263 279 M C 1.115 177.495 176.300 0.133 0.000 1.063 279 M CA 1.097 56.461 55.300 0.107 0.000 1.110 279 M CB -0.367 32.292 32.600 0.098 0.000 1.374 279 M HN 0.355 nan 8.290 nan 0.000 0.411 280 N N 0.143 118.919 118.700 0.127 0.000 2.461 280 N HA 0.083 4.808 4.740 -0.026 0.000 0.188 280 N C 0.627 176.194 175.510 0.093 0.000 1.134 280 N CA 0.455 53.576 53.050 0.118 0.000 0.878 280 N CB 0.275 38.830 38.487 0.113 0.000 0.972 280 N HN 0.233 nan 8.380 nan 0.000 0.456 281 A N -0.204 122.671 122.820 0.091 0.000 2.500 281 A HA 0.294 4.599 4.320 -0.026 0.000 0.267 281 A C 1.190 178.814 177.584 0.067 0.000 1.290 281 A CA -0.230 51.852 52.037 0.075 0.000 0.928 281 A CB 0.023 19.071 19.000 0.080 0.000 1.066 281 A HN 0.142 nan 8.150 nan 0.000 0.516 282 L N -0.038 121.230 121.223 0.075 0.000 2.741 282 L HA 0.375 4.700 4.340 -0.026 0.000 0.237 282 L C 1.176 178.079 176.870 0.055 0.000 1.178 282 L CA 0.407 55.289 54.840 0.069 0.000 0.973 282 L CB -0.214 41.897 42.059 0.087 0.000 1.255 282 L HN 0.587 nan 8.230 nan 0.000 0.498 283 G N 0.288 109.115 108.800 0.046 0.000 2.760 283 G HA2 -0.138 3.807 3.960 -0.026 0.000 0.246 283 G HA3 -0.138 3.807 3.960 -0.026 0.000 0.246 283 G C -0.046 174.866 174.900 0.020 0.000 1.359 283 G CA -0.554 44.563 45.100 0.028 0.000 0.861 283 G HN 0.392 nan 8.290 nan 0.000 0.541 284 A N -0.508 122.311 122.820 -0.003 0.000 2.546 284 A HA 0.544 4.848 4.320 -0.026 0.000 0.243 284 A C 0.625 178.172 177.584 -0.062 0.000 1.063 284 A CA 0.785 52.806 52.037 -0.028 0.000 0.757 284 A CB -0.167 18.808 19.000 -0.042 0.000 0.991 284 A HN 1.336 nan 8.150 nan 0.000 0.503 285 L N 3.537 124.710 121.223 -0.084 0.000 2.341 285 L HA 0.450 4.775 4.340 -0.026 0.000 0.267 285 L C -1.333 175.313 176.870 -0.373 0.000 1.009 285 L CA -1.879 52.838 54.840 -0.205 0.000 0.819 285 L CB 2.115 44.160 42.059 -0.022 0.000 1.323 285 L HN 0.532 nan 8.230 nan 0.000 0.425 286 P HA -0.011 nan 4.420 nan 0.000 0.233 286 P C -0.832 176.057 177.300 -0.686 0.000 1.167 286 P CA 0.849 63.446 63.100 -0.838 0.000 0.770 286 P CB 0.174 31.193 31.700 -1.135 0.000 0.837 287 W N -0.725 120.555 121.300 -0.033 0.000 3.029 287 W HA 0.423 5.068 4.660 -0.025 0.000 0.339 287 W C -0.186 176.315 176.519 -0.030 0.000 1.198 287 W CA -1.159 56.160 57.345 -0.043 0.000 1.148 287 W CB 0.585 30.004 29.460 -0.069 0.000 1.451 287 W HN -0.483 nan 8.180 nan 0.000 0.564 288 K N 2.032 122.578 120.400 0.242 0.000 2.326 288 K HA 0.391 4.695 4.320 -0.026 0.000 0.275 288 K C -0.368 176.310 176.600 0.130 0.000 1.018 288 K CA -0.332 56.039 56.287 0.140 0.000 0.962 288 K CB 0.900 33.429 32.500 0.047 0.000 0.953 288 K HN 0.377 nan 8.250 nan 0.000 0.475 289 L N 2.138 123.444 121.223 0.137 0.000 2.319 289 L HA 0.339 4.663 4.340 -0.026 0.000 0.281 289 L C 0.480 177.424 176.870 0.124 0.000 1.005 289 L CA -0.366 54.561 54.840 0.144 0.000 0.828 289 L CB 1.820 44.072 42.059 0.322 0.000 1.227 289 L HN 0.694 nan 8.230 nan 0.000 0.415 290 T N 2.165 116.737 114.554 0.030 0.000 2.572 290 T HA 0.652 4.986 4.350 -0.026 0.000 0.274 290 T C -1.574 173.115 174.700 -0.017 0.000 0.949 290 T CA -0.339 61.750 62.100 -0.017 0.000 1.126 290 T CB 1.256 69.981 68.868 -0.239 0.000 1.478 290 T HN 0.268 nan 8.240 nan 0.000 0.492 291 F N 0.433 120.249 119.950 -0.222 0.000 2.508 291 F HA 0.825 5.336 4.527 -0.026 0.000 0.325 291 F C 0.068 175.663 175.800 -0.342 0.000 1.090 291 F CA -1.013 56.661 58.000 -0.543 0.000 0.945 291 F CB 1.886 40.166 39.000 -1.199 0.000 1.156 291 F HN 0.340 nan 8.300 nan 0.000 0.463 292 S N 2.874 118.545 115.700 -0.048 0.000 2.060 292 S HA 0.409 4.864 4.470 -0.026 0.000 0.156 292 S C -1.554 173.258 174.600 0.355 0.000 1.690 292 S CA -0.403 57.862 58.200 0.109 0.000 1.238 292 S CB -0.648 62.587 63.200 0.059 0.000 1.150 292 S HN 0.498 nan 8.310 nan 0.000 0.437 293 Y N 1.125 121.630 120.300 0.342 0.000 2.308 293 Y HA 0.581 5.115 4.550 -0.027 0.000 0.329 293 Y C 1.286 177.295 175.900 0.183 0.000 1.111 293 Y CA -0.777 57.458 58.100 0.225 0.000 1.179 293 Y CB 1.172 39.730 38.460 0.163 0.000 1.201 293 Y HN 0.487 nan 8.280 nan 0.000 0.483 294 G N 2.667 111.641 108.800 0.291 0.000 2.651 294 G HA2 0.004 3.948 3.960 -0.026 0.000 0.226 294 G HA3 0.004 3.948 3.960 -0.026 0.000 0.226 294 G C 1.409 176.396 174.900 0.146 0.000 1.542 294 G CA -0.156 45.056 45.100 0.186 0.000 0.868 294 G HN 0.544 nan 8.290 nan 0.000 0.588 295 R N 0.645 121.197 120.500 0.087 0.000 2.091 295 R HA 0.021 4.346 4.340 -0.026 0.000 0.238 295 R C 2.800 179.123 176.300 0.038 0.000 1.136 295 R CA 1.312 57.444 56.100 0.053 0.000 0.959 295 R CB -0.353 29.956 30.300 0.015 0.000 0.856 295 R HN 0.341 nan 8.270 nan 0.000 0.437 296 A N 0.389 123.195 122.820 -0.025 0.000 2.121 296 A HA -0.054 4.251 4.320 -0.026 0.000 0.218 296 A C 1.909 179.535 177.584 0.070 0.000 1.154 296 A CA 0.991 52.975 52.037 -0.088 0.000 0.679 296 A CB -0.163 18.553 19.000 -0.473 0.000 0.795 296 A HN 0.217 nan 8.150 nan 0.000 0.458 297 L N -1.996 119.338 121.223 0.185 0.000 2.554 297 L HA 0.067 4.391 4.340 -0.026 0.000 0.225 297 L C 2.283 179.322 176.870 0.282 0.000 1.104 297 L CA 0.456 55.456 54.840 0.266 0.000 0.866 297 L CB 0.126 42.400 42.059 0.358 0.000 1.047 297 L HN 0.439 nan 8.230 nan 0.000 0.468 298 Q N -1.376 118.537 119.800 0.188 0.000 2.404 298 Q HA 0.183 4.508 4.340 -0.026 0.000 0.262 298 Q C 2.272 178.375 176.000 0.172 0.000 0.846 298 Q CA 0.607 56.513 55.803 0.171 0.000 0.978 298 Q CB 0.376 29.218 28.738 0.173 0.000 1.156 298 Q HN 0.369 nan 8.270 nan 0.000 0.548 299 A N 1.725 124.621 122.820 0.127 0.000 1.915 299 A HA -0.275 4.030 4.320 -0.026 0.000 0.220 299 A C 2.219 179.866 177.584 0.104 0.000 1.198 299 A CA 2.230 54.325 52.037 0.096 0.000 0.647 299 A CB -0.789 18.248 19.000 0.062 0.000 0.825 299 A HN 0.392 nan 8.150 nan 0.000 0.456 300 A N -0.728 122.165 122.820 0.122 0.000 1.897 300 A HA 0.274 4.578 4.320 -0.026 0.000 0.215 300 A C 2.522 180.198 177.584 0.154 0.000 1.181 300 A CA 1.886 53.998 52.037 0.124 0.000 0.620 300 A CB -1.014 18.066 19.000 0.133 0.000 0.821 300 A HN 1.147 nan 8.150 nan 0.000 0.443 301 A N -0.401 122.537 122.820 0.197 0.000 1.902 301 A HA -0.062 4.242 4.320 -0.026 0.000 0.217 301 A C 2.126 179.862 177.584 0.254 0.000 1.181 301 A CA 1.791 53.964 52.037 0.227 0.000 0.623 301 A CB -0.618 18.515 19.000 0.223 0.000 0.818 301 A HN 0.604 nan 8.150 nan 0.000 0.443 302 L N -0.039 121.317 121.223 0.221 0.000 2.017 302 L HA -0.123 4.202 4.340 -0.026 0.000 0.208 302 L C 2.323 179.273 176.870 0.132 0.000 1.073 302 L CA 2.677 57.601 54.840 0.139 0.000 0.745 302 L CB -0.662 41.390 42.059 -0.012 0.000 0.894 302 L HN 0.473 nan 8.230 nan 0.000 0.432 303 K N -0.817 119.637 120.400 0.090 0.000 2.063 303 K HA -0.191 4.113 4.320 -0.026 0.000 0.208 303 K C 1.931 178.565 176.600 0.057 0.000 1.048 303 K CA 1.584 57.901 56.287 0.050 0.000 0.928 303 K CB -0.256 32.271 32.500 0.045 0.000 0.713 303 K HN 0.451 nan 8.250 nan 0.000 0.442 304 A N 0.042 122.927 122.820 0.108 0.000 1.929 304 A HA -0.138 4.166 4.320 -0.026 0.000 0.216 304 A C 1.861 179.528 177.584 0.139 0.000 1.176 304 A CA 1.123 53.223 52.037 0.106 0.000 0.628 304 A CB -0.905 18.170 19.000 0.125 0.000 0.816 304 A HN 0.703 nan 8.150 nan 0.000 0.444 305 W N 0.313 121.610 121.300 -0.005 0.000 2.354 305 W HA 0.019 4.664 4.660 -0.025 0.000 0.315 305 W C 1.518 177.993 176.519 -0.075 0.000 1.206 305 W CA 2.245 59.578 57.345 -0.020 0.000 1.290 305 W CB -0.360 29.104 29.460 0.007 0.000 1.152 305 W HN 0.871 nan 8.180 nan 0.000 0.489 306 A N -0.433 122.239 122.820 -0.247 0.000 2.826 306 A HA -0.030 4.275 4.320 -0.026 0.000 0.274 306 A C 1.676 178.757 177.584 -0.838 0.000 1.443 306 A CA 1.980 53.758 52.037 -0.431 0.000 0.833 306 A CB -2.144 16.700 19.000 -0.259 0.000 1.023 306 A HN 1.903 nan 8.150 nan 0.000 0.600 307 G N -2.214 105.514 108.800 -1.788 0.000 2.148 307 G HA2 -0.274 3.671 3.960 -0.026 0.000 0.254 307 G HA3 -0.274 3.671 3.960 -0.026 0.000 0.254 307 G C -0.036 174.110 174.900 -1.256 0.000 0.981 307 G CA 1.172 45.083 45.100 -1.982 0.000 0.670 307 G HN 1.267 nan 8.290 nan 0.000 0.528 308 K N -0.030 119.707 120.400 -1.105 0.000 2.292 308 K HA 0.388 4.693 4.320 -0.026 0.000 0.257 308 K C 0.723 177.218 176.600 -0.174 0.000 0.940 308 K CA -0.963 55.054 56.287 -0.451 0.000 0.811 308 K CB 1.060 33.375 32.500 -0.308 0.000 1.120 308 K HN -0.018 nan 8.250 nan 0.000 0.428 309 N N 2.002 120.702 118.700 0.001 0.000 2.223 309 N HA -0.162 4.562 4.740 -0.026 0.000 0.185 309 N C 0.765 176.321 175.510 0.077 0.000 1.016 309 N CA 1.371 54.488 53.050 0.113 0.000 0.863 309 N CB 0.213 38.750 38.487 0.083 0.000 0.983 309 N HN 0.551 nan 8.380 nan 0.000 0.429 310 E N 0.790 121.000 120.200 0.016 0.000 2.209 310 E HA -0.071 4.264 4.350 -0.026 0.000 0.196 310 E C 0.579 177.199 176.600 0.033 0.000 0.993 310 E CA 0.819 57.226 56.400 0.012 0.000 0.819 310 E CB -0.092 29.596 29.700 -0.021 0.000 0.745 310 E HN 0.328 nan 8.360 nan 0.000 0.477 311 N N -0.248 118.481 118.700 0.048 0.000 2.238 311 N HA 0.165 4.889 4.740 -0.026 0.000 0.222 311 N C 0.944 176.564 175.510 0.183 0.000 1.133 311 N CA 0.027 53.129 53.050 0.086 0.000 0.854 311 N CB 0.341 38.855 38.487 0.044 0.000 1.041 311 N HN 0.194 nan 8.380 nan 0.000 0.510 312 I N -0.090 120.594 120.570 0.191 0.000 2.163 312 I HA -0.248 3.906 4.170 -0.026 0.000 0.243 312 I C 1.957 178.156 176.117 0.137 0.000 1.085 312 I CA 1.004 62.420 61.300 0.194 0.000 1.347 312 I CB -0.021 38.064 38.000 0.142 0.000 1.044 312 I HN -0.058 nan 8.210 nan 0.000 0.408 313 V N 0.098 120.076 119.914 0.105 0.000 2.261 313 V HA -0.256 3.849 4.120 -0.026 0.000 0.246 313 V C 2.340 178.491 176.094 0.094 0.000 1.047 313 V CA 1.847 64.199 62.300 0.087 0.000 1.015 313 V CB -0.354 31.508 31.823 0.064 0.000 0.642 313 V HN 0.359 nan 8.190 nan 0.000 0.446 314 V N -0.047 119.923 119.914 0.093 0.000 2.626 314 V HA -0.173 3.931 4.120 -0.026 0.000 0.252 314 V C 2.447 178.615 176.094 0.123 0.000 1.067 314 V CA 2.058 64.412 62.300 0.090 0.000 1.081 314 V CB -0.220 31.645 31.823 0.069 0.000 0.686 314 V HN 0.510 nan 8.190 nan 0.000 0.468 315 A N -1.104 121.813 122.820 0.161 0.000 1.897 315 A HA -0.197 4.107 4.320 -0.026 0.000 0.215 315 A C 2.071 179.770 177.584 0.192 0.000 1.181 315 A CA 1.620 53.775 52.037 0.196 0.000 0.620 315 A CB -0.447 18.708 19.000 0.259 0.000 0.821 315 A HN 0.639 nan 8.150 nan 0.000 0.443 316 Q N -0.463 119.437 119.800 0.166 0.000 2.119 316 Q HA -0.156 4.168 4.340 -0.026 0.000 0.201 316 Q C 2.500 178.611 176.000 0.184 0.000 0.972 316 Q CA 1.980 57.902 55.803 0.199 0.000 0.847 316 Q CB -0.362 28.463 28.738 0.145 0.000 0.903 316 Q HN 0.703 nan 8.270 nan 0.000 0.433 317 K N 0.865 121.345 120.400 0.133 0.000 2.057 317 K HA -0.025 4.279 4.320 -0.026 0.000 0.207 317 K C 2.040 178.717 176.600 0.129 0.000 1.049 317 K CA 1.442 57.791 56.287 0.104 0.000 0.931 317 K CB -1.115 31.429 32.500 0.074 0.000 0.714 317 K HN 0.336 nan 8.250 nan 0.000 0.440 318 A N -0.177 122.737 122.820 0.157 0.000 1.969 318 A HA 0.151 4.456 4.320 -0.026 0.000 0.218 318 A C 2.168 179.899 177.584 0.245 0.000 1.169 318 A CA 1.560 53.705 52.037 0.181 0.000 0.635 318 A CB -0.470 18.628 19.000 0.163 0.000 0.810 318 A HN 0.661 nan 8.150 nan 0.000 0.445 319 F N 0.539 120.550 119.950 0.102 0.000 2.113 319 F HA -0.163 4.349 4.527 -0.025 0.000 0.297 319 F C 2.334 178.183 175.800 0.082 0.000 1.103 319 F CA 1.188 59.238 58.000 0.085 0.000 1.248 319 F CB -0.954 38.079 39.000 0.055 0.000 0.999 319 F HN 0.279 nan 8.300 nan 0.000 0.475 320 C N 0.287 119.460 119.300 -0.211 0.000 2.413 320 C HA -0.232 4.212 4.460 -0.026 0.000 0.277 320 C C 2.740 177.653 174.990 -0.129 0.000 1.265 320 C CA 1.731 60.586 59.018 -0.273 0.000 1.752 320 C CB -1.858 25.831 27.740 -0.084 0.000 1.998 320 C HN 0.727 nan 8.230 nan 0.000 0.489 321 H N 0.823 119.848 119.070 -0.075 0.000 2.326 321 H HA -0.047 4.493 4.556 -0.026 0.000 0.301 321 H C 2.490 177.807 175.328 -0.018 0.000 1.081 321 H CA 1.617 57.654 56.048 -0.019 0.000 1.334 321 H CB -0.131 29.645 29.762 0.024 0.000 1.385 321 H HN 0.255 nan 8.280 nan 0.000 0.504 322 R N 0.166 120.612 120.500 -0.090 0.000 2.075 322 R HA -0.030 4.295 4.340 -0.026 0.000 0.232 322 R C 2.518 178.694 176.300 -0.206 0.000 1.126 322 R CA 0.934 56.955 56.100 -0.132 0.000 0.963 322 R CB -0.704 29.619 30.300 0.039 0.000 0.858 322 R HN 0.459 nan 8.270 nan 0.000 0.435 323 A N 1.431 124.083 122.820 -0.280 0.000 1.917 323 A HA -0.222 4.082 4.320 -0.026 0.000 0.219 323 A C 2.260 179.744 177.584 -0.168 0.000 1.182 323 A CA 1.646 53.505 52.037 -0.296 0.000 0.633 323 A CB -0.507 18.198 19.000 -0.491 0.000 0.819 323 A HN 0.246 nan 8.150 nan 0.000 0.448 324 R N -1.378 119.035 120.500 -0.145 0.000 2.073 324 R HA -0.078 4.247 4.340 -0.026 0.000 0.229 324 R C 2.106 178.411 176.300 0.007 0.000 1.120 324 R CA 1.500 57.585 56.100 -0.025 0.000 0.967 324 R CB -0.260 30.024 30.300 -0.027 0.000 0.862 324 R HN 0.411 nan 8.270 nan 0.000 0.436 325 M N 1.035 120.567 119.600 -0.114 0.000 2.108 325 M HA -0.171 4.293 4.480 -0.026 0.000 0.261 325 M C 1.602 177.889 176.300 -0.022 0.000 1.066 325 M CA 1.522 56.818 55.300 -0.007 0.000 1.107 325 M CB -1.134 31.412 32.600 -0.089 0.000 1.356 325 M HN 0.199 nan 8.290 nan 0.000 0.406 326 N N -0.731 117.866 118.700 -0.172 0.000 2.354 326 N HA -0.148 4.576 4.740 -0.026 0.000 0.179 326 N C 1.625 177.135 175.510 -0.000 0.000 1.021 326 N CA 0.924 53.795 53.050 -0.298 0.000 0.887 326 N CB -0.528 37.424 38.487 -0.892 0.000 0.974 326 N HN 0.508 nan 8.380 nan 0.000 0.437 327 H N 1.566 120.652 119.070 0.027 0.000 2.319 327 H HA 0.025 4.566 4.556 -0.026 0.000 0.299 327 H C 2.088 177.497 175.328 0.135 0.000 1.092 327 H CA 1.454 57.601 56.048 0.166 0.000 1.302 327 H CB -0.380 29.442 29.762 0.100 0.000 1.373 327 H HN 0.065 nan 8.280 nan 0.000 0.497 328 L N -0.263 120.952 121.223 -0.014 0.000 2.083 328 L HA -0.127 4.197 4.340 -0.026 0.000 0.209 328 L C 2.892 179.796 176.870 0.057 0.000 1.083 328 L CA 0.979 55.804 54.840 -0.025 0.000 0.752 328 L CB -0.713 41.419 42.059 0.121 0.000 0.899 328 L HN 0.464 nan 8.230 nan 0.000 0.433 329 A N 0.171 123.051 122.820 0.101 0.000 1.902 329 A HA -0.178 4.127 4.320 -0.026 0.000 0.217 329 A C 2.538 180.184 177.584 0.103 0.000 1.181 329 A CA 1.697 53.791 52.037 0.094 0.000 0.623 329 A CB -0.726 18.268 19.000 -0.010 0.000 0.818 329 A HN 0.393 nan 8.150 nan 0.000 0.443 330 A N -0.608 122.288 122.820 0.126 0.000 2.024 330 A HA 0.006 4.310 4.320 -0.026 0.000 0.220 330 A C 1.918 179.530 177.584 0.046 0.000 1.164 330 A CA 1.404 53.514 52.037 0.122 0.000 0.643 330 A CB -0.465 18.632 19.000 0.161 0.000 0.806 330 A HN 0.477 nan 8.150 nan 0.000 0.451 331 L N -1.211 120.002 121.223 -0.017 0.000 2.592 331 L HA 0.195 4.520 4.340 -0.026 0.000 0.227 331 L C 1.556 178.439 176.870 0.021 0.000 1.127 331 L CA 0.389 55.211 54.840 -0.030 0.000 0.884 331 L CB -0.232 41.753 42.059 -0.123 0.000 1.065 331 L HN 0.551 nan 8.230 nan 0.000 0.457 332 G N 0.710 109.546 108.800 0.061 0.000 2.225 332 G HA2 -0.319 3.625 3.960 -0.026 0.000 0.267 332 G HA3 -0.319 3.625 3.960 -0.026 0.000 0.267 332 G C 0.568 175.522 174.900 0.090 0.000 1.024 332 G CA 0.467 45.619 45.100 0.087 0.000 0.784 332 G HN 0.550 nan 8.290 nan 0.000 0.507 333 Q N -2.185 117.670 119.800 0.092 0.000 2.171 333 Q HA 0.228 4.552 4.340 -0.026 0.000 0.218 333 Q C 0.824 176.893 176.000 0.116 0.000 0.822 333 Q CA -0.737 55.109 55.803 0.072 0.000 0.987 333 Q CB 0.755 29.506 28.738 0.022 0.000 1.144 333 Q HN 0.618 nan 8.270 nan 0.000 0.494 334 W N 2.828 124.119 121.300 -0.015 0.000 2.190 334 W HA 0.195 4.840 4.660 -0.025 0.000 0.330 334 W C 0.106 176.621 176.519 -0.006 0.000 1.299 334 W CA 0.600 57.936 57.345 -0.014 0.000 1.215 334 W CB 0.775 30.226 29.460 -0.015 0.000 1.147 334 W HN -0.102 nan 8.180 nan 0.000 0.563 335 T N 2.949 116.940 114.554 -0.938 0.000 2.896 335 T HA 0.231 4.566 4.350 -0.026 0.000 0.297 335 T C 0.510 174.161 174.700 -1.747 0.000 1.108 335 T CA -1.004 60.443 62.100 -1.088 0.000 1.004 335 T CB 1.882 70.463 68.868 -0.478 0.000 1.159 335 T HN 0.409 nan 8.240 nan 0.000 0.499 336 K N 1.019 120.688 120.400 -1.219 0.000 2.103 336 K HA -0.110 4.194 4.320 -0.026 0.000 0.207 336 K C 2.341 178.705 176.600 -0.393 0.000 1.048 336 K CA 2.275 58.156 56.287 -0.677 0.000 0.930 336 K CB -1.107 31.246 32.500 -0.245 0.000 0.716 336 K HN 0.943 nan 8.250 nan 0.000 0.444 337 D N 0.427 120.621 120.400 -0.343 0.000 2.218 337 D HA -0.151 4.474 4.640 -0.026 0.000 0.204 337 D C 1.748 177.947 176.300 -0.168 0.000 0.976 337 D CA 1.174 55.056 54.000 -0.197 0.000 0.853 337 D CB -0.203 40.503 40.800 -0.158 0.000 0.939 337 D HN 0.448 nan 8.370 nan 0.000 0.481 338 Q N -0.531 119.112 119.800 -0.261 0.000 2.435 338 Q HA -0.062 4.262 4.340 -0.026 0.000 0.207 338 Q C 1.621 177.639 176.000 0.029 0.000 0.956 338 Q CA 0.545 56.266 55.803 -0.136 0.000 0.917 338 Q CB 0.202 28.826 28.738 -0.190 0.000 0.997 338 Q HN 0.561 nan 8.270 nan 0.000 0.497 339 E N 1.277 121.505 120.200 0.046 0.000 2.265 339 E HA -0.089 4.246 4.350 -0.026 0.000 0.196 339 E C 1.132 177.833 176.600 0.169 0.000 0.996 339 E CA 0.868 57.431 56.400 0.270 0.000 0.832 339 E CB -0.267 29.583 29.700 0.250 0.000 0.756 339 E HN 0.355 nan 8.360 nan 0.000 0.491 340 K N 0.000 120.434 120.400 0.056 0.000 2.780 340 K HA 0.000 4.304 4.320 -0.026 0.000 0.191 340 K CA 0.000 56.289 56.287 0.004 0.000 0.838 340 K CB 0.000 32.492 32.500 -0.013 0.000 1.064 340 K HN 0.000 nan 8.250 nan 0.000 0.543