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 2qrc_1_G DATA FIRST_RESID 1 DATA SEQUENCE AMDVQETQKG ALKEIQAFIR SRTSYDVLPT SFRLIVFDVT LFVKTSLSLL DATA SEQUENCE TLNNIVSAPL WDSEANKFAG LLTMADFVNV IKYYYQSSSF PEAIAEIDKF DATA SEQUENCE RLLGLREVER KIGAIPPETI YVHPMHSLMD ACLAMSKSRA RRIPLIDVDG DATA SEQUENCE ETGSEMIVSV LTQYRILKFI SMNCKETAML RVPLNQMTIG TWSNLATASM DATA SEQUENCE ETKVYDVIKM LAEKNISAVP IVNSEGTLLN VYESVDVMHL IQDGDYSNLD DATA SEQUENCE LSVGEALLKR PANFDGVHTC RATDRLDGIF DAIKHSRVHR LFVVDENLKL DATA SEQUENCE EGILSLADIL NYIIYDKXXX XXXXXXXDNF ESAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.582 177.584 -0.004 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 M N 1.589 121.188 119.600 -0.002 0.000 3.181 2 M HA 0.321 4.756 4.480 -0.075 0.000 0.422 2 M C -1.153 175.147 176.300 -0.000 0.000 1.481 2 M CA 0.227 55.526 55.300 -0.002 0.000 0.783 2 M CB -0.411 32.187 32.600 -0.002 0.000 1.437 2 M HN 0.612 nan 8.290 nan 0.000 0.505 3 D N -1.464 118.937 120.400 0.002 0.000 2.720 3 D HA 0.342 4.937 4.640 -0.075 0.000 0.239 3 D C -0.236 176.069 176.300 0.008 0.000 1.218 3 D CA -0.946 53.056 54.000 0.004 0.000 0.748 3 D CB 1.238 42.040 40.800 0.005 0.000 1.387 3 D HN -0.069 nan 8.370 nan 0.000 0.438 4 V N -0.310 119.610 119.914 0.010 0.000 2.992 4 V HA -0.032 4.043 4.120 -0.075 0.000 0.294 4 V C 1.379 177.485 176.094 0.021 0.000 1.254 4 V CA 0.934 63.244 62.300 0.016 0.000 1.359 4 V CB 0.210 32.043 31.823 0.017 0.000 0.914 4 V HN 1.091 nan 8.190 nan 0.000 0.519 5 Q N 1.201 121.019 119.800 0.030 0.000 2.253 5 Q HA -0.332 3.963 4.340 -0.075 0.000 0.186 5 Q C 1.231 177.249 176.000 0.030 0.000 0.624 5 Q CA 2.670 58.496 55.803 0.039 0.000 1.417 5 Q CB -1.318 27.441 28.738 0.034 0.000 1.543 5 Q HN 1.345 nan 8.270 nan 0.000 0.809 6 E N -1.692 118.520 120.200 0.020 0.000 2.391 6 E HA 0.097 4.402 4.350 -0.075 0.000 0.206 6 E C 1.374 177.979 176.600 0.009 0.000 0.851 6 E CA 0.789 57.197 56.400 0.013 0.000 1.059 6 E CB -0.284 29.421 29.700 0.009 0.000 1.065 6 E HN 0.452 nan 8.360 nan 0.000 0.512 7 T N 0.439 114.998 114.554 0.008 0.000 2.812 7 T HA -0.095 4.210 4.350 -0.075 0.000 0.264 7 T C 2.184 176.886 174.700 0.004 0.000 1.042 7 T CA 1.452 63.554 62.100 0.002 0.000 1.140 7 T CB -0.080 68.788 68.868 -0.000 0.000 0.870 7 T HN 0.512 nan 8.240 nan 0.000 0.445 8 Q N 1.325 121.136 119.800 0.018 0.000 2.061 8 Q HA -0.166 4.129 4.340 -0.075 0.000 0.204 8 Q C 2.209 178.227 176.000 0.029 0.000 0.984 8 Q CA 1.765 57.587 55.803 0.032 0.000 0.846 8 Q CB -0.135 28.642 28.738 0.064 0.000 0.902 8 Q HN 0.353 nan 8.270 nan 0.000 0.421 9 K N -0.571 119.847 120.400 0.029 0.000 2.015 9 K HA -0.204 4.071 4.320 -0.075 0.000 0.216 9 K C 2.021 178.622 176.600 0.001 0.000 1.052 9 K CA 1.880 58.177 56.287 0.017 0.000 0.937 9 K CB -0.770 31.738 32.500 0.014 0.000 0.719 9 K HN 0.457 nan 8.250 nan 0.000 0.446 10 G N -0.277 108.521 108.800 -0.002 0.000 2.422 10 G HA2 -0.254 3.661 3.960 -0.075 0.000 0.218 10 G HA3 -0.254 3.661 3.960 -0.075 0.000 0.218 10 G C 1.511 176.400 174.900 -0.018 0.000 1.146 10 G CA 0.979 46.073 45.100 -0.010 0.000 0.769 10 G HN 0.457 nan 8.290 nan 0.000 0.547 11 A N 0.574 123.381 122.820 -0.021 0.000 1.930 11 A HA 0.115 4.391 4.320 -0.075 0.000 0.217 11 A C 2.420 179.975 177.584 -0.048 0.000 1.175 11 A CA 1.247 53.258 52.037 -0.043 0.000 0.627 11 A CB -0.351 18.619 19.000 -0.050 0.000 0.815 11 A HN 0.355 nan 8.150 nan 0.000 0.443 12 L N -0.399 120.809 121.223 -0.025 0.000 2.017 12 L HA -0.225 4.070 4.340 -0.075 0.000 0.208 12 L C 2.507 179.364 176.870 -0.022 0.000 1.073 12 L CA 1.791 56.618 54.840 -0.021 0.000 0.745 12 L CB -0.548 41.502 42.059 -0.014 0.000 0.894 12 L HN 0.312 nan 8.230 nan 0.000 0.432 13 K N 0.004 120.392 120.400 -0.020 0.000 2.077 13 K HA -0.232 4.043 4.320 -0.075 0.000 0.213 13 K C 2.028 178.626 176.600 -0.004 0.000 1.051 13 K CA 1.762 58.041 56.287 -0.012 0.000 0.929 13 K CB -0.325 32.168 32.500 -0.011 0.000 0.715 13 K HN 0.355 nan 8.250 nan 0.000 0.451 14 E N 0.737 120.931 120.200 -0.011 0.000 2.106 14 E HA -0.131 4.174 4.350 -0.075 0.000 0.192 14 E C 2.133 178.751 176.600 0.030 0.000 0.984 14 E CA 0.947 57.347 56.400 0.001 0.000 0.806 14 E CB -0.280 29.403 29.700 -0.028 0.000 0.750 14 E HN 0.425 nan 8.360 nan 0.000 0.458 15 I N 1.902 122.470 120.570 -0.003 0.000 2.252 15 I HA -0.289 3.836 4.170 -0.075 0.000 0.245 15 I C 2.750 178.933 176.117 0.110 0.000 1.102 15 I CA 1.209 62.520 61.300 0.019 0.000 1.385 15 I CB -0.402 37.554 38.000 -0.074 0.000 1.064 15 I HN 0.133 nan 8.210 nan 0.000 0.414 16 Q N 1.439 121.272 119.800 0.054 0.000 2.084 16 Q HA -0.157 4.138 4.340 -0.075 0.000 0.202 16 Q C 2.327 178.355 176.000 0.046 0.000 0.978 16 Q CA 1.601 57.429 55.803 0.042 0.000 0.844 16 Q CB -0.580 28.157 28.738 -0.001 0.000 0.898 16 Q HN 0.462 nan 8.270 nan 0.000 0.426 17 A N 1.291 124.142 122.820 0.051 0.000 1.902 17 A HA -0.168 4.107 4.320 -0.075 0.000 0.217 17 A C 1.930 179.550 177.584 0.060 0.000 1.181 17 A CA 1.314 53.375 52.037 0.039 0.000 0.623 17 A CB -0.905 18.118 19.000 0.038 0.000 0.818 17 A HN 0.507 nan 8.150 nan 0.000 0.443 18 F N 0.761 120.695 119.950 -0.027 0.000 2.069 18 F HA -0.206 4.277 4.527 -0.074 0.000 0.298 18 F C 1.981 177.791 175.800 0.017 0.000 1.113 18 F CA 2.002 59.991 58.000 -0.020 0.000 1.214 18 F CB -0.308 38.659 39.000 -0.056 0.000 0.978 18 F HN 0.189 nan 8.300 nan 0.000 0.474 19 I N 0.583 121.170 120.570 0.029 0.000 2.145 19 I HA -0.399 3.726 4.170 -0.075 0.000 0.244 19 I C 2.568 178.610 176.117 -0.125 0.000 1.075 19 I CA 1.878 63.150 61.300 -0.047 0.000 1.332 19 I CB -0.583 37.457 38.000 0.066 0.000 1.033 19 I HN 0.165 nan 8.210 nan 0.000 0.410 20 R N 0.480 120.929 120.500 -0.086 0.000 2.120 20 R HA -0.122 4.173 4.340 -0.075 0.000 0.234 20 R C 2.423 178.661 176.300 -0.103 0.000 1.123 20 R CA 1.740 57.791 56.100 -0.080 0.000 0.975 20 R CB -0.418 29.849 30.300 -0.055 0.000 0.866 20 R HN 0.507 nan 8.270 nan 0.000 0.446 21 S N 0.058 115.673 115.700 -0.142 0.000 2.489 21 S HA 0.076 4.501 4.470 -0.075 0.000 0.228 21 S C 0.874 175.379 174.600 -0.158 0.000 0.995 21 S CA 0.037 58.159 58.200 -0.130 0.000 0.934 21 S CB 0.145 63.277 63.200 -0.114 0.000 0.771 21 S HN 0.000 nan 8.310 nan 0.000 0.522 22 R N 2.087 122.444 120.500 -0.237 0.000 2.596 22 R HA 0.549 4.844 4.340 -0.075 0.000 0.267 22 R C 0.437 176.683 176.300 -0.091 0.000 1.026 22 R CA -0.083 55.915 56.100 -0.170 0.000 1.087 22 R CB 0.721 30.890 30.300 -0.219 0.000 1.132 22 R HN 0.490 nan 8.270 nan 0.000 0.531 23 T N -3.030 111.498 114.554 -0.044 0.000 2.948 23 T HA 0.248 4.553 4.350 -0.075 0.000 0.285 23 T C 1.089 175.748 174.700 -0.068 0.000 1.019 23 T CA -0.674 61.422 62.100 -0.007 0.000 1.013 23 T CB 1.365 70.283 68.868 0.084 0.000 1.117 23 T HN 0.309 nan 8.240 nan 0.000 0.533 24 S N -0.262 115.411 115.700 -0.046 0.000 2.368 24 S HA -0.083 4.343 4.470 -0.075 0.000 0.225 24 S C 1.465 176.006 174.600 -0.099 0.000 1.030 24 S CA 1.207 59.343 58.200 -0.106 0.000 0.999 24 S CB -1.031 62.124 63.200 -0.074 0.000 0.844 24 S HN 0.741 nan 8.310 nan 0.000 0.459 25 Y N 2.931 123.157 120.300 -0.123 0.000 2.062 25 Y HA -0.317 4.187 4.550 -0.075 0.000 0.276 25 Y C 1.785 177.603 175.900 -0.137 0.000 1.189 25 Y CA 2.045 60.088 58.100 -0.095 0.000 1.130 25 Y CB -0.422 38.016 38.460 -0.037 0.000 0.959 25 Y HN 0.178 nan 8.280 nan 0.000 0.499 26 D N -0.447 119.843 120.400 -0.183 0.000 2.315 26 D HA -0.159 4.436 4.640 -0.075 0.000 0.211 26 D C 2.099 178.081 176.300 -0.529 0.000 0.977 26 D CA 1.394 55.212 54.000 -0.303 0.000 0.894 26 D CB -0.108 40.635 40.800 -0.096 0.000 0.910 26 D HN 0.370 nan 8.370 nan 0.000 0.490 27 V N 0.515 120.020 119.914 -0.682 0.000 2.725 27 V HA -0.026 4.049 4.120 -0.075 0.000 0.247 27 V C 1.422 177.211 176.094 -0.508 0.000 1.058 27 V CA 0.231 61.974 62.300 -0.929 0.000 1.080 27 V CB -0.049 31.306 31.823 -0.780 0.000 0.713 27 V HN 0.116 nan 8.190 nan 0.000 0.465 28 L N 1.709 122.665 121.223 -0.446 0.000 2.483 28 L HA 0.184 4.479 4.340 -0.075 0.000 0.276 28 L C -1.849 174.864 176.870 -0.261 0.000 1.213 28 L CA -1.346 53.233 54.840 -0.434 0.000 0.843 28 L CB -0.264 41.543 42.059 -0.421 0.000 1.107 28 L HN 0.144 nan 8.230 nan 0.000 0.487 29 P HA 0.042 nan 4.420 nan 0.000 0.273 29 P C 0.606 178.001 177.300 0.158 0.000 1.250 29 P CA -0.411 62.702 63.100 0.022 0.000 0.793 29 P CB 0.429 32.181 31.700 0.088 0.000 1.011 30 T N -3.948 110.671 114.554 0.109 0.000 3.088 30 T HA 0.094 4.399 4.350 -0.075 0.000 0.259 30 T C 0.523 175.276 174.700 0.087 0.000 1.122 30 T CA 0.499 62.647 62.100 0.081 0.000 1.095 30 T CB -0.290 68.598 68.868 0.034 0.000 0.930 30 T HN 0.371 nan 8.240 nan 0.000 0.508 31 S N 0.329 116.105 115.700 0.127 0.000 2.653 31 S HA 0.597 5.022 4.470 -0.075 0.000 0.268 31 S C -1.276 173.367 174.600 0.071 0.000 1.153 31 S CA -1.145 57.048 58.200 -0.012 0.000 1.036 31 S CB 0.104 63.289 63.200 -0.025 0.000 1.103 31 S HN 0.485 nan 8.310 nan 0.000 0.466 32 F N 1.759 121.699 119.950 -0.017 0.000 2.664 32 F HA 0.717 5.198 4.527 -0.077 0.000 0.317 32 F C -0.568 175.224 175.800 -0.012 0.000 1.108 32 F CA -1.361 56.630 58.000 -0.014 0.000 0.957 32 F CB 0.999 39.986 39.000 -0.022 0.000 1.365 32 F HN 0.554 nan 8.300 nan 0.000 0.475 33 R N 1.545 122.174 120.500 0.214 0.000 2.428 33 R HA 0.758 5.053 4.340 -0.075 0.000 0.294 33 R C -2.050 174.380 176.300 0.217 0.000 1.000 33 R CA -0.725 55.446 56.100 0.118 0.000 0.960 33 R CB 1.593 31.948 30.300 0.091 0.000 1.076 33 R HN 0.878 nan 8.270 nan 0.000 0.475 34 L N 5.550 126.846 121.223 0.122 0.000 2.409 34 L HA 0.494 4.789 4.340 -0.075 0.000 0.272 34 L C -1.302 175.601 176.870 0.055 0.000 0.980 34 L CA -0.415 54.495 54.840 0.117 0.000 0.826 34 L CB 1.816 43.959 42.059 0.141 0.000 1.268 34 L HN 0.641 nan 8.230 nan 0.000 0.407 35 I N 5.266 125.864 120.570 0.047 0.000 2.392 35 I HA 0.602 4.727 4.170 -0.075 0.000 0.295 35 I C -0.762 175.353 176.117 -0.003 0.000 0.985 35 I CA -0.856 60.476 61.300 0.053 0.000 1.221 35 I CB 1.832 39.884 38.000 0.087 0.000 1.366 35 I HN 0.269 nan 8.210 nan 0.000 0.467 36 V N 6.540 126.493 119.914 0.065 0.000 2.760 36 V HA 0.469 4.544 4.120 -0.075 0.000 0.309 36 V C -0.618 175.676 176.094 0.333 0.000 1.077 36 V CA -0.592 61.752 62.300 0.073 0.000 0.910 36 V CB 2.221 34.063 31.823 0.032 0.000 1.008 36 V HN 0.456 nan 8.190 nan 0.000 0.424 37 F N 1.311 121.324 119.950 0.105 0.000 2.492 37 F HA 0.421 4.901 4.527 -0.079 0.000 0.327 37 F C 0.325 176.208 175.800 0.138 0.000 1.079 37 F CA -0.978 57.083 58.000 0.101 0.000 0.967 37 F CB 1.925 40.976 39.000 0.086 0.000 1.169 37 F HN 0.498 nan 8.300 nan 0.000 0.472 38 D N 1.363 121.952 120.400 0.315 0.000 2.425 38 D HA 0.060 4.655 4.640 -0.075 0.000 0.247 38 D C 1.093 177.485 176.300 0.154 0.000 1.147 38 D CA -0.162 53.971 54.000 0.223 0.000 0.879 38 D CB 1.561 42.448 40.800 0.144 0.000 1.179 38 D HN 0.337 nan 8.370 nan 0.000 0.456 39 V N 1.607 121.568 119.914 0.078 0.000 2.828 39 V HA -0.207 3.868 4.120 -0.075 0.000 0.260 39 V C 1.853 177.930 176.094 -0.027 0.000 1.101 39 V CA 2.015 64.318 62.300 0.004 0.000 1.123 39 V CB -1.766 30.011 31.823 -0.077 0.000 0.704 39 V HN 0.773 nan 8.190 nan 0.000 0.493 40 T N -2.341 112.194 114.554 -0.030 0.000 3.107 40 T HA 0.308 4.613 4.350 -0.075 0.000 0.249 40 T C 0.511 175.137 174.700 -0.124 0.000 1.096 40 T CA -0.269 61.774 62.100 -0.094 0.000 1.012 40 T CB -0.649 68.164 68.868 -0.092 0.000 0.977 40 T HN 0.422 nan 8.240 nan 0.000 0.527 41 L N 1.626 122.827 121.223 -0.037 0.000 2.514 41 L HA 0.286 4.581 4.340 -0.075 0.000 0.280 41 L C 0.421 177.284 176.870 -0.013 0.000 1.223 41 L CA -0.611 54.223 54.840 -0.009 0.000 0.864 41 L CB 0.119 42.169 42.059 -0.014 0.000 1.118 41 L HN 0.168 nan 8.230 nan 0.000 0.494 42 F N 1.137 121.107 119.950 0.034 0.000 2.450 42 F HA 0.010 4.497 4.527 -0.066 0.000 0.339 42 F C 1.367 177.224 175.800 0.096 0.000 1.146 42 F CA -0.064 57.977 58.000 0.068 0.000 1.267 42 F CB 0.794 39.823 39.000 0.049 0.000 1.178 42 F HN 0.168 nan 8.300 nan 0.000 0.585 43 V N 2.275 122.413 119.914 0.372 0.000 2.332 43 V HA -0.314 3.761 4.120 -0.075 0.000 0.248 43 V C 2.334 178.609 176.094 0.301 0.000 1.055 43 V CA 2.156 64.669 62.300 0.355 0.000 1.038 43 V CB -0.539 31.532 31.823 0.414 0.000 0.651 43 V HN 0.761 nan 8.190 nan 0.000 0.450 44 K N -0.332 120.220 120.400 0.253 0.000 2.057 44 K HA -0.184 4.091 4.320 -0.075 0.000 0.207 44 K C 2.169 178.818 176.600 0.081 0.000 1.049 44 K CA 1.957 58.328 56.287 0.141 0.000 0.931 44 K CB -0.284 32.266 32.500 0.083 0.000 0.714 44 K HN 0.559 nan 8.250 nan 0.000 0.440 45 T N 0.502 115.108 114.554 0.087 0.000 2.684 45 T HA -0.186 4.119 4.350 -0.075 0.000 0.267 45 T C 2.027 176.694 174.700 -0.055 0.000 1.036 45 T CA 1.875 63.982 62.100 0.012 0.000 1.148 45 T CB -0.442 68.445 68.868 0.031 0.000 0.863 45 T HN 0.469 nan 8.240 nan 0.000 0.436 46 S N 1.726 117.412 115.700 -0.023 0.000 2.383 46 S HA 0.008 4.433 4.470 -0.075 0.000 0.227 46 S C 2.127 176.793 174.600 0.109 0.000 1.026 46 S CA 0.668 58.822 58.200 -0.075 0.000 0.981 46 S CB -0.823 62.471 63.200 0.158 0.000 0.818 46 S HN 0.428 nan 8.310 nan 0.000 0.472 47 L N 1.417 122.701 121.223 0.101 0.000 2.017 47 L HA -0.090 4.205 4.340 -0.075 0.000 0.208 47 L C 3.009 179.874 176.870 -0.008 0.000 1.073 47 L CA 1.598 56.445 54.840 0.011 0.000 0.745 47 L CB -0.820 41.193 42.059 -0.075 0.000 0.894 47 L HN 0.350 nan 8.230 nan 0.000 0.432 48 S N -0.006 115.686 115.700 -0.013 0.000 2.400 48 S HA -0.167 4.258 4.470 -0.075 0.000 0.232 48 S C 1.917 176.517 174.600 0.000 0.000 1.025 48 S CA 1.261 59.452 58.200 -0.015 0.000 0.993 48 S CB -0.312 62.875 63.200 -0.021 0.000 0.808 48 S HN 0.296 nan 8.310 nan 0.000 0.478 49 L N 0.585 121.802 121.223 -0.011 0.000 2.179 49 L HA 0.006 4.301 4.340 -0.075 0.000 0.208 49 L C 2.096 179.066 176.870 0.167 0.000 1.096 49 L CA 0.621 55.475 54.840 0.023 0.000 0.779 49 L CB -0.450 41.502 42.059 -0.179 0.000 0.922 49 L HN 0.281 nan 8.230 nan 0.000 0.443 50 L N -0.909 120.436 121.223 0.203 0.000 1.988 50 L HA -0.177 4.118 4.340 -0.075 0.000 0.207 50 L C 2.648 179.569 176.870 0.085 0.000 1.071 50 L CA 1.695 56.642 54.840 0.179 0.000 0.744 50 L CB -1.133 41.008 42.059 0.136 0.000 0.893 50 L HN 0.206 nan 8.230 nan 0.000 0.433 51 T N 0.564 115.136 114.554 0.031 0.000 2.685 51 T HA -0.232 4.073 4.350 -0.075 0.000 0.268 51 T C 1.955 176.693 174.700 0.064 0.000 1.034 51 T CA 1.461 63.581 62.100 0.033 0.000 1.149 51 T CB -0.370 68.506 68.868 0.012 0.000 0.860 51 T HN 0.182 nan 8.240 nan 0.000 0.449 52 L N 0.440 121.697 121.223 0.057 0.000 2.109 52 L HA -0.010 4.285 4.340 -0.075 0.000 0.207 52 L C 1.852 178.760 176.870 0.063 0.000 1.086 52 L CA 1.257 56.129 54.840 0.053 0.000 0.760 52 L CB -0.465 41.617 42.059 0.039 0.000 0.910 52 L HN 0.297 nan 8.230 nan 0.000 0.437 53 N N -0.110 118.639 118.700 0.081 0.000 2.336 53 N HA -0.059 4.636 4.740 -0.075 0.000 0.189 53 N C 0.169 175.727 175.510 0.080 0.000 1.113 53 N CA -0.040 53.062 53.050 0.087 0.000 0.858 53 N CB 0.099 38.656 38.487 0.117 0.000 0.970 53 N HN 0.175 nan 8.380 nan 0.000 0.471 54 N N 0.567 119.314 118.700 0.079 0.000 2.735 54 N HA -0.167 4.528 4.740 -0.075 0.000 0.248 54 N C -1.016 174.536 175.510 0.071 0.000 1.083 54 N CA 0.619 53.716 53.050 0.079 0.000 0.703 54 N CB -1.246 37.285 38.487 0.072 0.000 1.005 54 N HN 0.513 nan 8.380 nan 0.000 0.550 55 I N -4.430 116.180 120.570 0.068 0.000 2.846 55 I HA 0.605 4.730 4.170 -0.075 0.000 0.307 55 I C 1.190 177.327 176.117 0.034 0.000 1.053 55 I CA -0.913 60.417 61.300 0.050 0.000 1.050 55 I CB 1.882 39.910 38.000 0.045 0.000 1.239 55 I HN -0.127 nan 8.210 nan 0.000 0.439 56 V N -0.166 119.757 119.914 0.016 0.000 3.578 56 V HA 0.373 4.448 4.120 -0.075 0.000 0.290 56 V C 0.428 176.529 176.094 0.012 0.000 1.376 56 V CA 0.420 62.722 62.300 0.003 0.000 1.083 56 V CB -0.487 31.329 31.823 -0.011 0.000 0.911 56 V HN 0.864 nan 8.190 nan 0.000 0.433 57 S N -0.317 115.379 115.700 -0.006 0.000 2.565 57 S HA 0.874 5.299 4.470 -0.075 0.000 0.269 57 S C -1.162 173.364 174.600 -0.123 0.000 1.153 57 S CA 0.247 58.430 58.200 -0.029 0.000 0.835 57 S CB 1.822 65.014 63.200 -0.012 0.000 1.122 57 S HN 1.768 nan 8.310 nan 0.000 0.462 58 A N 3.184 125.884 122.820 -0.200 0.000 2.566 58 A HA 0.805 5.080 4.320 -0.075 0.000 0.297 58 A C -3.261 174.200 177.584 -0.205 0.000 1.059 58 A CA -1.316 50.514 52.037 -0.345 0.000 0.691 58 A CB 1.609 20.029 19.000 -0.967 0.000 1.282 58 A HN 0.545 nan 8.150 nan 0.000 0.401 59 P HA 0.413 nan 4.420 nan 0.000 0.275 59 P C -0.731 176.604 177.300 0.058 0.000 1.227 59 P CA 0.070 63.250 63.100 0.134 0.000 0.781 59 P CB 0.611 32.487 31.700 0.294 0.000 0.906 60 L N 2.622 123.840 121.223 -0.008 0.000 2.307 60 L HA 0.440 4.735 4.340 -0.075 0.000 0.282 60 L C 0.369 177.298 176.870 0.098 0.000 1.051 60 L CA -0.566 54.277 54.840 0.004 0.000 0.804 60 L CB 1.389 43.390 42.059 -0.097 0.000 1.197 60 L HN 0.430 nan 8.230 nan 0.000 0.431 61 W N 4.129 125.410 121.300 -0.032 0.000 2.429 61 W HA 0.201 4.846 4.660 -0.026 0.000 0.314 61 W C -0.874 175.623 176.519 -0.035 0.000 1.062 61 W CA -0.465 56.873 57.345 -0.012 0.000 1.211 61 W CB 1.854 31.339 29.460 0.042 0.000 1.305 61 W HN 0.485 nan 8.180 nan 0.000 0.476 62 D N 3.449 123.451 120.400 -0.665 0.000 2.428 62 D HA 0.047 4.643 4.640 -0.075 0.000 0.221 62 D C 1.063 176.887 176.300 -0.794 0.000 1.123 62 D CA 0.122 53.785 54.000 -0.563 0.000 0.869 62 D CB 1.400 41.946 40.800 -0.424 0.000 1.032 62 D HN 0.337 nan 8.370 nan 0.000 0.506 63 S N 3.248 118.668 115.700 -0.468 0.000 2.446 63 S HA -0.130 4.295 4.470 -0.075 0.000 0.225 63 S C 1.512 176.029 174.600 -0.137 0.000 1.016 63 S CA 0.475 58.508 58.200 -0.277 0.000 0.943 63 S CB -0.147 63.163 63.200 0.183 0.000 0.786 63 S HN 0.508 nan 8.310 nan 0.000 0.508 64 E N 1.937 122.050 120.200 -0.144 0.000 2.110 64 E HA -0.060 4.245 4.350 -0.075 0.000 0.193 64 E C 1.790 178.319 176.600 -0.118 0.000 0.988 64 E CA 1.458 57.802 56.400 -0.094 0.000 0.804 64 E CB -0.533 29.118 29.700 -0.081 0.000 0.745 64 E HN 0.645 nan 8.360 nan 0.000 0.458 65 A N 0.381 123.079 122.820 -0.204 0.000 2.147 65 A HA 0.081 4.356 4.320 -0.075 0.000 0.211 65 A C 0.545 177.995 177.584 -0.223 0.000 1.160 65 A CA 0.615 52.538 52.037 -0.191 0.000 0.781 65 A CB -0.132 18.746 19.000 -0.204 0.000 0.842 65 A HN 0.362 nan 8.150 nan 0.000 0.475 66 N N -0.795 117.676 118.700 -0.382 0.000 2.780 66 N HA -0.121 4.574 4.740 -0.075 0.000 0.247 66 N C -0.855 174.253 175.510 -0.670 0.000 1.076 66 N CA 1.143 53.936 53.050 -0.428 0.000 0.688 66 N CB -1.149 37.396 38.487 0.096 0.000 0.957 66 N HN 0.655 nan 8.380 nan 0.000 0.551 67 K N 0.014 119.823 120.400 -0.984 0.000 2.422 67 K HA 0.350 4.625 4.320 -0.075 0.000 0.251 67 K C -0.469 175.819 176.600 -0.520 0.000 0.933 67 K CA -0.892 55.080 56.287 -0.525 0.000 0.798 67 K CB 1.496 33.819 32.500 -0.295 0.000 1.238 67 K HN 0.071 nan 8.250 nan 0.000 0.428 68 F N 1.833 121.661 119.950 -0.204 0.000 2.608 68 F HA 0.071 4.555 4.527 -0.072 0.000 0.380 68 F C 0.443 176.172 175.800 -0.118 0.000 1.083 68 F CA 0.415 58.399 58.000 -0.028 0.000 1.266 68 F CB 0.636 39.643 39.000 0.013 0.000 1.076 68 F HN 0.628 nan 8.300 nan 0.000 0.574 69 A N 4.611 126.914 122.820 -0.861 0.000 2.589 69 A HA 0.659 4.934 4.320 -0.075 0.000 0.283 69 A C 0.551 177.697 177.584 -0.730 0.000 1.187 69 A CA 0.296 51.961 52.037 -0.621 0.000 0.957 69 A CB -0.804 17.970 19.000 -0.376 0.000 1.175 69 A HN 1.796 nan 8.150 nan 0.000 0.532 70 G N -1.087 106.873 108.800 -1.400 0.000 2.381 70 G HA2 0.331 4.246 3.960 -0.075 0.000 0.672 70 G HA3 0.331 4.246 3.960 -0.075 0.000 0.672 70 G C -1.527 173.085 174.900 -0.481 0.000 1.324 70 G CA -0.390 44.269 45.100 -0.735 0.000 0.975 70 G HN 1.054 nan 8.290 nan 0.000 0.593 71 L N -0.075 121.117 121.223 -0.052 0.000 2.333 71 L HA 0.853 5.149 4.340 -0.075 0.000 0.280 71 L C -0.330 176.541 176.870 0.002 0.000 1.004 71 L CA -1.062 53.830 54.840 0.085 0.000 0.820 71 L CB 1.498 43.682 42.059 0.209 0.000 1.247 71 L HN 0.933 nan 8.230 nan 0.000 0.416 72 L N 5.599 126.814 121.223 -0.013 0.000 2.260 72 L HA 0.735 5.030 4.340 -0.075 0.000 0.289 72 L C -0.191 176.704 176.870 0.040 0.000 1.057 72 L CA 0.495 55.338 54.840 0.005 0.000 0.811 72 L CB 0.928 43.003 42.059 0.026 0.000 1.184 72 L HN 0.866 nan 8.230 nan 0.000 0.429 73 T N 1.394 115.990 114.554 0.070 0.000 2.883 73 T HA 0.320 4.625 4.350 -0.075 0.000 0.296 73 T C 1.021 175.829 174.700 0.180 0.000 1.117 73 T CA -0.924 61.232 62.100 0.094 0.000 1.006 73 T CB 1.131 70.033 68.868 0.056 0.000 1.191 73 T HN 0.399 nan 8.240 nan 0.000 0.508 74 M N 0.974 120.682 119.600 0.179 0.000 2.255 74 M HA -0.077 4.358 4.480 -0.075 0.000 0.259 74 M C 2.577 179.025 176.300 0.247 0.000 1.071 74 M CA 1.897 57.346 55.300 0.248 0.000 1.074 74 M CB -2.080 30.590 32.600 0.115 0.000 1.384 74 M HN 0.980 nan 8.290 nan 0.000 0.415 75 A N 0.261 123.167 122.820 0.144 0.000 1.986 75 A HA -0.220 4.055 4.320 -0.075 0.000 0.220 75 A C 1.935 179.558 177.584 0.066 0.000 1.171 75 A CA 2.008 54.109 52.037 0.107 0.000 0.640 75 A CB -0.760 18.280 19.000 0.068 0.000 0.811 75 A HN 0.518 nan 8.150 nan 0.000 0.451 76 D N -0.882 119.520 120.400 0.003 0.000 2.097 76 D HA -0.154 4.441 4.640 -0.075 0.000 0.195 76 D C 1.673 177.842 176.300 -0.218 0.000 0.989 76 D CA 1.488 55.376 54.000 -0.186 0.000 0.827 76 D CB -0.328 40.275 40.800 -0.328 0.000 0.966 76 D HN 0.554 nan 8.370 nan 0.000 0.456 77 F N 1.085 121.079 119.950 0.074 0.000 2.146 77 F HA -0.138 4.346 4.527 -0.072 0.000 0.298 77 F C 2.624 178.511 175.800 0.144 0.000 1.096 77 F CA 0.391 58.462 58.000 0.118 0.000 1.275 77 F CB -0.751 38.329 39.000 0.133 0.000 1.008 77 F HN -0.196 nan 8.300 nan 0.000 0.480 78 V N 0.367 120.467 119.914 0.310 0.000 2.407 78 V HA -0.284 3.791 4.120 -0.075 0.000 0.248 78 V C 2.024 178.265 176.094 0.246 0.000 1.055 78 V CA 1.865 64.319 62.300 0.256 0.000 1.049 78 V CB -0.607 31.342 31.823 0.211 0.000 0.662 78 V HN 0.370 nan 8.190 nan 0.000 0.455 79 N N -0.357 118.455 118.700 0.188 0.000 2.300 79 N HA -0.072 4.623 4.740 -0.075 0.000 0.179 79 N C 1.758 177.406 175.510 0.230 0.000 1.016 79 N CA 1.181 54.351 53.050 0.200 0.000 0.876 79 N CB -0.148 38.322 38.487 -0.027 0.000 0.979 79 N HN 0.394 nan 8.380 nan 0.000 0.432 80 V N 1.139 121.161 119.914 0.180 0.000 2.453 80 V HA -0.067 4.008 4.120 -0.075 0.000 0.247 80 V C 2.021 178.421 176.094 0.511 0.000 1.048 80 V CA 0.920 63.401 62.300 0.301 0.000 1.049 80 V CB -0.179 31.757 31.823 0.189 0.000 0.672 80 V HN 0.101 nan 8.190 nan 0.000 0.457 81 I N -0.221 120.593 120.570 0.407 0.000 2.142 81 I HA -0.207 3.918 4.170 -0.075 0.000 0.240 81 I C 2.653 179.072 176.117 0.503 0.000 1.078 81 I CA 1.760 63.327 61.300 0.444 0.000 1.343 81 I CB -0.547 37.670 38.000 0.362 0.000 1.046 81 I HN 0.207 nan 8.210 nan 0.000 0.405 82 K N 0.478 121.115 120.400 0.395 0.000 2.052 82 K HA -0.301 3.974 4.320 -0.075 0.000 0.215 82 K C 2.274 179.109 176.600 0.392 0.000 1.053 82 K CA 2.297 58.795 56.287 0.353 0.000 0.934 82 K CB -0.681 32.015 32.500 0.327 0.000 0.717 82 K HN 0.374 nan 8.250 nan 0.000 0.450 83 Y N -0.079 120.409 120.300 0.313 0.000 2.097 83 Y HA -0.324 4.183 4.550 -0.072 0.000 0.282 83 Y C 2.220 178.208 175.900 0.145 0.000 1.152 83 Y CA 2.088 60.317 58.100 0.216 0.000 1.136 83 Y CB -0.593 37.970 38.460 0.173 0.000 0.975 83 Y HN 0.102 nan 8.280 nan 0.000 0.498 84 Y N -1.109 119.195 120.300 0.006 0.000 2.165 84 Y HA -0.321 4.183 4.550 -0.076 0.000 0.286 84 Y C 2.277 178.093 175.900 -0.140 0.000 1.155 84 Y CA 2.126 60.146 58.100 -0.134 0.000 1.164 84 Y CB -0.848 37.609 38.460 -0.004 0.000 0.978 84 Y HN 0.205 nan 8.280 nan 0.000 0.513 85 Y N -0.223 120.135 120.300 0.096 0.000 2.181 85 Y HA -0.251 4.253 4.550 -0.076 0.000 0.288 85 Y C 2.411 178.290 175.900 -0.034 0.000 1.146 85 Y CA 1.622 59.727 58.100 0.009 0.000 1.164 85 Y CB -0.450 38.030 38.460 0.033 0.000 0.982 85 Y HN 0.152 nan 8.280 nan 0.000 0.515 86 Q N -1.256 118.613 119.800 0.114 0.000 2.435 86 Q HA -0.062 4.233 4.340 -0.075 0.000 0.207 86 Q C 1.526 177.480 176.000 -0.078 0.000 0.956 86 Q CA 1.268 57.089 55.803 0.030 0.000 0.917 86 Q CB 0.157 28.928 28.738 0.056 0.000 0.997 86 Q HN 0.387 nan 8.270 nan 0.000 0.497 87 S N -0.888 114.693 115.700 -0.199 0.000 2.727 87 S HA 0.053 4.478 4.470 -0.075 0.000 0.249 87 S C 0.485 174.952 174.600 -0.221 0.000 1.079 87 S CA -0.335 57.705 58.200 -0.268 0.000 0.912 87 S CB 0.906 63.785 63.200 -0.536 0.000 0.861 87 S HN 0.039 nan 8.310 nan 0.000 0.484 88 S N 1.868 117.440 115.700 -0.213 0.000 2.513 88 S HA 0.308 4.733 4.470 -0.075 0.000 0.276 88 S C 0.654 175.164 174.600 -0.151 0.000 1.254 88 S CA -0.564 57.576 58.200 -0.100 0.000 1.053 88 S CB 0.765 63.976 63.200 0.018 0.000 0.958 88 S HN 0.267 nan 8.310 nan 0.000 0.491 89 S N 4.231 119.790 115.700 -0.234 0.000 2.701 89 S HA 0.223 4.649 4.470 -0.075 0.000 0.220 89 S C -0.525 173.615 174.600 -0.767 0.000 0.954 89 S CA 0.048 57.942 58.200 -0.509 0.000 0.936 89 S CB -0.447 62.367 63.200 -0.644 0.000 0.777 89 S HN 0.657 nan 8.310 nan 0.000 0.518 90 F N 1.084 120.976 119.950 -0.097 0.000 2.500 90 F HA 0.378 4.861 4.527 -0.075 0.000 0.349 90 F C -2.191 173.531 175.800 -0.130 0.000 1.127 90 F CA -2.254 55.694 58.000 -0.087 0.000 0.998 90 F CB 1.693 40.664 39.000 -0.050 0.000 1.237 90 F HN -0.101 nan 8.300 nan 0.000 0.439 91 P HA -0.167 nan 4.420 nan 0.000 0.219 91 P C 1.249 178.491 177.300 -0.097 0.000 1.150 91 P CA 1.118 64.120 63.100 -0.163 0.000 0.814 91 P CB 0.216 31.835 31.700 -0.134 0.000 0.787 92 E N -0.099 120.097 120.200 -0.005 0.000 2.502 92 E HA 0.044 4.349 4.350 -0.075 0.000 0.194 92 E C 1.533 178.114 176.600 -0.033 0.000 1.062 92 E CA 0.570 56.966 56.400 -0.006 0.000 0.867 92 E CB -0.681 29.028 29.700 0.016 0.000 0.888 92 E HN 0.123 nan 8.360 nan 0.000 0.510 93 A N 1.580 124.395 122.820 -0.008 0.000 1.969 93 A HA -0.096 4.180 4.320 -0.075 0.000 0.218 93 A C 2.137 179.598 177.584 -0.206 0.000 1.169 93 A CA 0.963 53.001 52.037 0.001 0.000 0.635 93 A CB -0.546 18.567 19.000 0.188 0.000 0.810 93 A HN 0.280 nan 8.150 nan 0.000 0.445 94 I N 0.370 120.739 120.570 -0.334 0.000 2.248 94 I HA -0.265 3.860 4.170 -0.075 0.000 0.248 94 I C 2.517 178.266 176.117 -0.613 0.000 1.107 94 I CA 1.217 62.139 61.300 -0.630 0.000 1.373 94 I CB -0.646 37.156 38.000 -0.330 0.000 1.055 94 I HN 0.311 nan 8.210 nan 0.000 0.418 95 A N -0.272 122.346 122.820 -0.337 0.000 1.948 95 A HA -0.335 3.940 4.320 -0.075 0.000 0.220 95 A C 2.327 179.771 177.584 -0.235 0.000 1.177 95 A CA 2.021 53.923 52.037 -0.225 0.000 0.636 95 A CB -0.992 18.001 19.000 -0.012 0.000 0.815 95 A HN 0.641 nan 8.150 nan 0.000 0.449 96 E N -0.190 119.880 120.200 -0.218 0.000 2.236 96 E HA -0.256 4.049 4.350 -0.075 0.000 0.205 96 E C 1.742 178.254 176.600 -0.147 0.000 1.028 96 E CA 1.456 57.759 56.400 -0.162 0.000 0.827 96 E CB -0.336 29.307 29.700 -0.095 0.000 0.735 96 E HN 0.737 nan 8.360 nan 0.000 0.470 97 I N 1.372 121.834 120.570 -0.180 0.000 2.091 97 I HA -0.375 3.750 4.170 -0.075 0.000 0.240 97 I C 2.011 178.221 176.117 0.154 0.000 1.046 97 I CA 1.763 63.095 61.300 0.052 0.000 1.306 97 I CB -0.681 37.259 38.000 -0.101 0.000 1.018 97 I HN 0.170 nan 8.210 nan 0.000 0.404 98 D N 1.138 121.620 120.400 0.137 0.000 2.286 98 D HA -0.254 4.341 4.640 -0.075 0.000 0.195 98 D C 1.892 178.294 176.300 0.170 0.000 1.012 98 D CA 2.029 56.155 54.000 0.210 0.000 0.901 98 D CB -0.318 40.599 40.800 0.195 0.000 0.903 98 D HN 0.571 nan 8.370 nan 0.000 0.451 99 K N -0.221 120.208 120.400 0.048 0.000 2.365 99 K HA -0.037 4.238 4.320 -0.075 0.000 0.199 99 K C 0.690 177.389 176.600 0.165 0.000 1.045 99 K CA 0.267 56.583 56.287 0.047 0.000 0.962 99 K CB -0.394 32.023 32.500 -0.139 0.000 0.759 99 K HN 0.042 nan 8.250 nan 0.000 0.469 100 F N 2.445 122.516 119.950 0.203 0.000 2.429 100 F HA 0.221 4.703 4.527 -0.075 0.000 0.348 100 F C 0.870 176.698 175.800 0.046 0.000 1.109 100 F CA -1.017 57.043 58.000 0.099 0.000 1.232 100 F CB 0.794 39.824 39.000 0.051 0.000 1.157 100 F HN -0.182 nan 8.300 nan 0.000 0.564 101 R N 2.594 123.147 120.500 0.087 0.000 2.500 101 R HA 0.183 4.478 4.340 -0.075 0.000 0.275 101 R C 0.755 177.046 176.300 -0.016 0.000 1.051 101 R CA -0.948 55.069 56.100 -0.139 0.000 1.088 101 R CB 0.643 30.738 30.300 -0.343 0.000 1.063 101 R HN 0.558 nan 8.270 nan 0.000 0.511 102 L N 2.120 123.331 121.223 -0.019 0.000 2.089 102 L HA -0.231 4.065 4.340 -0.075 0.000 0.213 102 L C 2.070 178.879 176.870 -0.101 0.000 1.079 102 L CA 1.464 56.288 54.840 -0.027 0.000 0.758 102 L CB -0.832 41.243 42.059 0.028 0.000 0.891 102 L HN 0.633 nan 8.230 nan 0.000 0.433 103 L N -0.600 120.562 121.223 -0.102 0.000 2.083 103 L HA -0.074 4.221 4.340 -0.075 0.000 0.209 103 L C 2.214 178.993 176.870 -0.152 0.000 1.083 103 L CA 2.100 56.864 54.840 -0.125 0.000 0.752 103 L CB -1.057 40.937 42.059 -0.109 0.000 0.899 103 L HN 0.253 nan 8.230 nan 0.000 0.433 104 G N -1.511 107.209 108.800 -0.133 0.000 2.683 104 G HA2 -0.117 3.798 3.960 -0.075 0.000 0.213 104 G HA3 -0.117 3.798 3.960 -0.075 0.000 0.213 104 G C 1.474 175.979 174.900 -0.659 0.000 1.142 104 G CA 0.529 45.503 45.100 -0.209 0.000 0.793 104 G HN 0.360 nan 8.290 nan 0.000 0.534 105 L N 0.431 121.344 121.223 -0.517 0.000 2.044 105 L HA 0.190 4.485 4.340 -0.075 0.000 0.205 105 L C 2.817 179.429 176.870 -0.431 0.000 1.075 105 L CA 1.342 55.840 54.840 -0.570 0.000 0.747 105 L CB -0.261 41.593 42.059 -0.341 0.000 0.903 105 L HN 0.051 nan 8.230 nan 0.000 0.435 106 R N -0.709 119.601 120.500 -0.316 0.000 2.152 106 R HA -0.129 4.166 4.340 -0.075 0.000 0.232 106 R C 1.995 178.141 176.300 -0.258 0.000 1.117 106 R CA 1.011 56.953 56.100 -0.264 0.000 0.981 106 R CB -0.150 30.023 30.300 -0.212 0.000 0.870 106 R HN 0.389 nan 8.270 nan 0.000 0.451 107 E N 0.184 120.224 120.200 -0.267 0.000 2.072 107 E HA -0.098 4.207 4.350 -0.075 0.000 0.190 107 E C 2.158 178.603 176.600 -0.257 0.000 0.982 107 E CA 0.792 57.057 56.400 -0.224 0.000 0.803 107 E CB -0.306 29.290 29.700 -0.173 0.000 0.755 107 E HN 0.066 nan 8.360 nan 0.000 0.453 108 V N 1.720 121.424 119.914 -0.350 0.000 2.287 108 V HA -0.283 3.792 4.120 -0.075 0.000 0.248 108 V C 2.191 178.078 176.094 -0.346 0.000 1.053 108 V CA 2.082 64.182 62.300 -0.333 0.000 1.027 108 V CB -0.481 31.114 31.823 -0.380 0.000 0.646 108 V HN 0.277 nan 8.190 nan 0.000 0.447 109 E N -0.437 119.552 120.200 -0.352 0.000 2.058 109 E HA -0.275 4.030 4.350 -0.075 0.000 0.194 109 E C 2.398 178.798 176.600 -0.333 0.000 0.997 109 E CA 1.456 57.629 56.400 -0.379 0.000 0.801 109 E CB -0.193 29.297 29.700 -0.350 0.000 0.746 109 E HN 0.387 nan 8.360 nan 0.000 0.450 110 R N 1.358 121.704 120.500 -0.256 0.000 2.097 110 R HA -0.214 4.081 4.340 -0.075 0.000 0.236 110 R C 2.227 178.421 176.300 -0.177 0.000 1.135 110 R CA 2.111 58.095 56.100 -0.192 0.000 0.934 110 R CB -0.157 30.049 30.300 -0.156 0.000 0.846 110 R HN -0.019 nan 8.270 nan 0.000 0.431 111 K N -0.456 119.834 120.400 -0.183 0.000 2.211 111 K HA -0.142 4.133 4.320 -0.075 0.000 0.204 111 K C 1.381 177.873 176.600 -0.181 0.000 1.047 111 K CA 1.647 57.841 56.287 -0.155 0.000 0.935 111 K CB -0.114 32.301 32.500 -0.141 0.000 0.728 111 K HN 0.208 nan 8.250 nan 0.000 0.452 112 I N -0.174 120.229 120.570 -0.278 0.000 3.728 112 I HA 0.209 4.334 4.170 -0.075 0.000 0.307 112 I C 1.206 177.250 176.117 -0.122 0.000 1.276 112 I CA 1.000 62.105 61.300 -0.325 0.000 1.285 112 I CB 0.824 38.420 38.000 -0.673 0.000 1.038 112 I HN 0.552 nan 8.210 nan 0.000 0.445 113 G N 0.113 108.832 108.800 -0.135 0.000 2.213 113 G HA2 -0.270 3.645 3.960 -0.075 0.000 0.236 113 G HA3 -0.270 3.645 3.960 -0.075 0.000 0.236 113 G C 1.298 176.124 174.900 -0.124 0.000 0.991 113 G CA 0.256 45.362 45.100 0.009 0.000 0.629 113 G HN 0.500 nan 8.290 nan 0.000 0.517 114 A N -0.457 122.007 122.820 -0.593 0.000 2.239 114 A HA 0.636 4.911 4.320 -0.075 0.000 0.209 114 A C 0.952 178.322 177.584 -0.357 0.000 1.171 114 A CA 1.029 52.525 52.037 -0.901 0.000 0.768 114 A CB 0.020 18.202 19.000 -1.363 0.000 0.790 114 A HN 0.749 nan 8.150 nan 0.000 0.478 115 I N 0.001 120.437 120.570 -0.224 0.000 2.647 115 I HA 0.318 4.443 4.170 -0.075 0.000 0.295 115 I C -2.535 173.543 176.117 -0.065 0.000 1.078 115 I CA -2.614 58.606 61.300 -0.132 0.000 1.048 115 I CB 2.438 40.345 38.000 -0.154 0.000 1.239 115 I HN -0.060 nan 8.210 nan 0.000 0.421 116 P HA 0.090 nan 4.420 nan 0.000 0.264 116 P C -2.130 175.160 177.300 -0.016 0.000 1.183 116 P CA -0.694 62.405 63.100 -0.002 0.000 0.763 116 P CB 0.062 31.776 31.700 0.024 0.000 0.807 117 P HA -0.165 nan 4.420 nan 0.000 0.214 117 P C -0.365 176.938 177.300 0.005 0.000 1.163 117 P CA 1.349 64.442 63.100 -0.013 0.000 0.889 117 P CB -0.158 31.538 31.700 -0.006 0.000 0.790 118 E N 0.498 120.715 120.200 0.029 0.000 2.217 118 E HA 0.220 4.525 4.350 -0.075 0.000 0.279 118 E C 0.162 176.813 176.600 0.084 0.000 1.068 118 E CA -0.364 56.072 56.400 0.060 0.000 0.882 118 E CB -0.301 29.444 29.700 0.075 0.000 1.039 118 E HN 0.067 nan 8.360 nan 0.000 0.418 119 T N 2.129 116.745 114.554 0.103 0.000 2.817 119 T HA 0.154 4.459 4.350 -0.075 0.000 0.295 119 T C 0.316 175.168 174.700 0.254 0.000 0.958 119 T CA -0.955 61.247 62.100 0.170 0.000 1.157 119 T CB -0.164 68.839 68.868 0.225 0.000 0.898 119 T HN 0.288 nan 8.240 nan 0.000 0.536 120 I N 6.104 126.801 120.570 0.212 0.000 2.741 120 I HA 0.320 4.445 4.170 -0.075 0.000 0.288 120 I C 0.161 176.448 176.117 0.284 0.000 1.192 120 I CA -0.063 61.359 61.300 0.203 0.000 1.426 120 I CB -1.367 36.700 38.000 0.111 0.000 1.367 120 I HN 0.799 nan 8.210 nan 0.000 0.563 121 Y N 4.784 125.064 120.300 -0.033 0.000 2.741 121 Y HA 0.796 5.309 4.550 -0.062 0.000 0.339 121 Y C -1.248 174.610 175.900 -0.071 0.000 1.226 121 Y CA -2.060 55.974 58.100 -0.110 0.000 1.072 121 Y CB 0.785 39.127 38.460 -0.197 0.000 1.331 121 Y HN 0.484 nan 8.280 nan 0.000 0.453 122 V N -1.351 118.348 119.914 -0.357 0.000 3.114 122 V HA 0.581 4.657 4.120 -0.075 0.000 0.308 122 V C -1.134 174.826 176.094 -0.225 0.000 1.168 122 V CA -0.963 61.099 62.300 -0.396 0.000 1.015 122 V CB 1.703 33.411 31.823 -0.192 0.000 1.050 122 V HN 1.242 nan 8.190 nan 0.000 0.433 123 H N 3.952 122.801 119.070 -0.369 0.000 2.886 123 H HA 0.376 4.886 4.556 -0.076 0.000 0.329 123 H C -1.944 173.230 175.328 -0.257 0.000 1.044 123 H CA -0.700 55.117 56.048 -0.386 0.000 1.456 123 H CB 1.912 31.158 29.762 -0.860 0.000 1.464 123 H HN 0.554 nan 8.280 nan 0.000 0.573 124 P HA -0.150 nan 4.420 nan 0.000 0.222 124 P C 0.738 178.083 177.300 0.075 0.000 1.147 124 P CA 1.014 64.074 63.100 -0.066 0.000 0.790 124 P CB 0.300 31.950 31.700 -0.082 0.000 0.780 125 M N -2.292 117.452 119.600 0.240 0.000 2.495 125 M HA 0.088 4.523 4.480 -0.075 0.000 0.237 125 M C 0.799 177.239 176.300 0.234 0.000 1.131 125 M CA 0.064 55.489 55.300 0.208 0.000 1.032 125 M CB -1.436 31.268 32.600 0.174 0.000 1.513 125 M HN 0.145 nan 8.290 nan 0.000 0.488 126 H N -0.695 118.430 119.070 0.091 0.000 2.509 126 H HA 0.214 4.725 4.556 -0.074 0.000 0.360 126 H C 0.332 175.646 175.328 -0.023 0.000 1.398 126 H CA -0.590 55.454 56.048 -0.007 0.000 1.429 126 H CB 0.856 30.602 29.762 -0.027 0.000 1.611 126 H HN 0.026 nan 8.280 nan 0.000 0.606 127 S N 0.526 116.274 115.700 0.080 0.000 2.562 127 S HA -0.053 4.372 4.470 -0.075 0.000 0.281 127 S C 1.243 175.837 174.600 -0.010 0.000 1.333 127 S CA -0.663 57.538 58.200 0.001 0.000 1.052 127 S CB 0.452 63.627 63.200 -0.041 0.000 0.884 127 S HN 0.449 nan 8.310 nan 0.000 0.506 128 L N 5.510 126.708 121.223 -0.041 0.000 2.079 128 L HA -0.049 4.246 4.340 -0.075 0.000 0.210 128 L C 2.180 179.022 176.870 -0.046 0.000 1.081 128 L CA 2.109 56.917 54.840 -0.054 0.000 0.752 128 L CB -0.967 41.050 42.059 -0.070 0.000 0.896 128 L HN 0.909 nan 8.230 nan 0.000 0.433 129 M N -0.227 119.343 119.600 -0.051 0.000 2.108 129 M HA -0.266 4.169 4.480 -0.075 0.000 0.257 129 M C 1.704 177.970 176.300 -0.057 0.000 1.071 129 M CA 1.948 57.212 55.300 -0.060 0.000 1.093 129 M CB -0.746 31.814 32.600 -0.066 0.000 1.345 129 M HN 0.313 nan 8.290 nan 0.000 0.403 130 D N 0.049 120.424 120.400 -0.042 0.000 2.133 130 D HA -0.176 4.419 4.640 -0.075 0.000 0.192 130 D C 1.981 178.255 176.300 -0.044 0.000 1.001 130 D CA 2.037 56.016 54.000 -0.035 0.000 0.844 130 D CB -0.553 40.247 40.800 -0.000 0.000 0.944 130 D HN 0.538 nan 8.370 nan 0.000 0.447 131 A N -0.035 122.758 122.820 -0.045 0.000 1.933 131 A HA -0.200 4.075 4.320 -0.075 0.000 0.218 131 A C 2.482 180.042 177.584 -0.040 0.000 1.175 131 A CA 1.510 53.518 52.037 -0.049 0.000 0.628 131 A CB -0.865 18.102 19.000 -0.056 0.000 0.814 131 A HN 0.395 nan 8.150 nan 0.000 0.444 132 C N -0.813 118.459 119.300 -0.046 0.000 2.476 132 C HA 0.044 4.459 4.460 -0.075 0.000 0.278 132 C C 2.604 177.561 174.990 -0.055 0.000 1.274 132 C CA 0.743 59.732 59.018 -0.049 0.000 1.713 132 C CB -1.483 26.215 27.740 -0.070 0.000 2.039 132 C HN 0.624 nan 8.230 nan 0.000 0.484 133 L N 1.436 122.616 121.223 -0.071 0.000 2.043 133 L HA -0.217 4.079 4.340 -0.075 0.000 0.212 133 L C 2.895 179.770 176.870 0.008 0.000 1.075 133 L CA 1.855 56.668 54.840 -0.046 0.000 0.752 133 L CB -0.943 41.092 42.059 -0.039 0.000 0.891 133 L HN 0.377 nan 8.230 nan 0.000 0.432 134 A N -0.230 122.587 122.820 -0.005 0.000 1.855 134 A HA -0.191 4.084 4.320 -0.075 0.000 0.215 134 A C 2.265 179.864 177.584 0.025 0.000 1.191 134 A CA 1.496 53.538 52.037 0.008 0.000 0.613 134 A CB -0.524 18.465 19.000 -0.018 0.000 0.829 134 A HN 0.325 nan 8.150 nan 0.000 0.442 135 M N 0.444 120.054 119.600 0.016 0.000 2.530 135 M HA -0.125 4.310 4.480 -0.075 0.000 0.261 135 M C 2.005 178.333 176.300 0.047 0.000 1.067 135 M CA 1.579 56.895 55.300 0.028 0.000 1.071 135 M CB -0.228 32.382 32.600 0.017 0.000 1.405 135 M HN 0.681 nan 8.290 nan 0.000 0.478 136 S N -1.177 114.558 115.700 0.059 0.000 2.520 136 S HA 0.071 4.496 4.470 -0.075 0.000 0.219 136 S C 1.578 176.250 174.600 0.121 0.000 1.028 136 S CA -0.296 57.965 58.200 0.102 0.000 0.921 136 S CB 0.367 63.647 63.200 0.134 0.000 0.844 136 S HN 0.319 nan 8.310 nan 0.000 0.495 137 K N 2.117 122.577 120.400 0.099 0.000 2.005 137 K HA 0.084 4.359 4.320 -0.075 0.000 0.206 137 K C 0.789 177.433 176.600 0.073 0.000 1.044 137 K CA 1.193 57.535 56.287 0.091 0.000 0.942 137 K CB -0.147 32.398 32.500 0.074 0.000 0.727 137 K HN 0.542 nan 8.250 nan 0.000 0.439 138 S N 0.395 116.134 115.700 0.064 0.000 2.584 138 S HA 0.156 4.581 4.470 -0.075 0.000 0.273 138 S C 0.304 174.943 174.600 0.065 0.000 1.311 138 S CA -0.688 57.550 58.200 0.063 0.000 1.034 138 S CB 1.656 64.892 63.200 0.060 0.000 0.939 138 S HN 0.261 nan 8.310 nan 0.000 0.513 139 R N 1.723 122.262 120.500 0.065 0.000 3.298 139 R HA 0.383 4.679 4.340 -0.075 0.000 0.249 139 R C 0.359 176.693 176.300 0.056 0.000 1.563 139 R CA 0.052 56.191 56.100 0.064 0.000 1.378 139 R CB -1.296 29.043 30.300 0.066 0.000 1.250 139 R HN 0.786 nan 8.270 nan 0.000 0.580 140 A N 0.741 123.593 122.820 0.053 0.000 2.462 140 A HA 0.192 4.467 4.320 -0.075 0.000 0.243 140 A C 0.255 177.861 177.584 0.037 0.000 1.076 140 A CA -0.313 51.751 52.037 0.046 0.000 0.773 140 A CB 0.319 19.347 19.000 0.047 0.000 1.010 140 A HN 0.691 nan 8.150 nan 0.000 0.493 141 R N 0.334 120.852 120.500 0.030 0.000 2.362 141 R HA 0.163 4.458 4.340 -0.075 0.000 0.227 141 R C -0.083 176.228 176.300 0.017 0.000 0.905 141 R CA 0.259 56.373 56.100 0.022 0.000 1.067 141 R CB 0.190 30.496 30.300 0.009 0.000 1.078 141 R HN 0.833 nan 8.270 nan 0.000 0.516 142 R N -0.085 120.426 120.500 0.019 0.000 2.710 142 R HA 0.539 4.834 4.340 -0.075 0.000 0.270 142 R C -1.469 174.840 176.300 0.015 0.000 1.021 142 R CA -0.822 55.285 56.100 0.012 0.000 0.889 142 R CB 1.511 31.816 30.300 0.008 0.000 1.243 142 R HN -0.070 nan 8.270 nan 0.000 0.464 143 I N 1.738 122.307 120.570 -0.003 0.000 2.692 143 I HA 0.450 4.576 4.170 -0.075 0.000 0.293 143 I C -2.671 173.420 176.117 -0.042 0.000 1.200 143 I CA -2.585 58.710 61.300 -0.008 0.000 1.036 143 I CB 3.344 41.335 38.000 -0.015 0.000 1.258 143 I HN 0.600 nan 8.210 nan 0.000 0.421 144 P HA 0.221 nan 4.420 nan 0.000 0.276 144 P C -1.239 175.974 177.300 -0.146 0.000 1.230 144 P CA -0.203 62.800 63.100 -0.161 0.000 0.776 144 P CB 0.865 32.302 31.700 -0.437 0.000 0.888 145 L N 4.591 125.735 121.223 -0.132 0.000 2.255 145 L HA 0.431 4.726 4.340 -0.075 0.000 0.289 145 L C 0.194 176.987 176.870 -0.129 0.000 1.046 145 L CA -0.579 54.190 54.840 -0.117 0.000 0.816 145 L CB 0.460 42.460 42.059 -0.099 0.000 1.197 145 L HN 0.201 nan 8.230 nan 0.000 0.427 146 I N 2.404 122.911 120.570 -0.104 0.000 2.436 146 I HA 0.443 4.568 4.170 -0.075 0.000 0.289 146 I C -0.352 175.689 176.117 -0.125 0.000 1.010 146 I CA -0.222 61.025 61.300 -0.089 0.000 1.098 146 I CB 1.983 39.944 38.000 -0.064 0.000 1.266 146 I HN 0.497 nan 8.210 nan 0.000 0.434 147 D N 4.504 124.806 120.400 -0.165 0.000 2.497 147 D HA 0.679 5.274 4.640 -0.075 0.000 0.243 147 D C -1.253 175.025 176.300 -0.038 0.000 1.039 147 D CA -0.344 53.518 54.000 -0.231 0.000 1.052 147 D CB 3.040 43.650 40.800 -0.318 0.000 1.344 147 D HN 0.152 nan 8.370 nan 0.000 0.553 148 V N 1.724 121.650 119.914 0.020 0.000 2.483 148 V HA 0.218 4.293 4.120 -0.075 0.000 0.297 148 V C -0.293 175.831 176.094 0.050 0.000 1.027 148 V CA -1.025 61.306 62.300 0.053 0.000 0.855 148 V CB 1.680 33.546 31.823 0.071 0.000 0.995 148 V HN 0.471 nan 8.190 nan 0.000 0.424 149 D N 3.669 124.097 120.400 0.047 0.000 2.344 149 D HA 0.171 4.766 4.640 -0.075 0.000 0.253 149 D C 1.293 177.617 176.300 0.040 0.000 1.255 149 D CA 0.506 54.529 54.000 0.039 0.000 0.894 149 D CB 1.799 42.622 40.800 0.039 0.000 1.067 149 D HN 0.714 nan 8.370 nan 0.000 0.492 150 G N 3.508 112.329 108.800 0.036 0.000 2.598 150 G HA2 -0.230 3.685 3.960 -0.075 0.000 0.215 150 G HA3 -0.230 3.685 3.960 -0.075 0.000 0.215 150 G C 1.287 176.202 174.900 0.026 0.000 1.131 150 G CA 0.203 45.322 45.100 0.032 0.000 0.785 150 G HN 0.474 nan 8.290 nan 0.000 0.539 151 E N 0.540 120.755 120.200 0.024 0.000 2.208 151 E HA -0.060 4.245 4.350 -0.075 0.000 0.193 151 E C 2.527 179.141 176.600 0.024 0.000 0.988 151 E CA 1.675 58.087 56.400 0.021 0.000 0.828 151 E CB 0.034 29.745 29.700 0.018 0.000 0.763 151 E HN 0.462 nan 8.360 nan 0.000 0.478 152 T N -5.836 108.737 114.554 0.032 0.000 2.954 152 T HA 0.341 4.646 4.350 -0.075 0.000 0.252 152 T C 1.633 176.356 174.700 0.037 0.000 0.983 152 T CA 0.441 62.563 62.100 0.037 0.000 0.941 152 T CB 0.579 69.477 68.868 0.049 0.000 1.141 152 T HN 0.211 nan 8.240 nan 0.000 0.500 153 G N 1.867 110.691 108.800 0.040 0.000 2.234 153 G HA2 -0.308 3.607 3.960 -0.075 0.000 0.260 153 G HA3 -0.308 3.607 3.960 -0.075 0.000 0.260 153 G C 0.417 175.346 174.900 0.049 0.000 0.987 153 G CA 0.663 45.785 45.100 0.037 0.000 0.625 153 G HN 1.440 nan 8.290 nan 0.000 0.532 154 S N 0.212 115.955 115.700 0.072 0.000 2.573 154 S HA 0.453 4.878 4.470 -0.075 0.000 0.277 154 S C 0.245 174.933 174.600 0.146 0.000 1.346 154 S CA 0.606 58.880 58.200 0.124 0.000 1.034 154 S CB 1.175 64.483 63.200 0.181 0.000 0.879 154 S HN 0.482 nan 8.310 nan 0.000 0.528 155 E N 1.418 121.748 120.200 0.216 0.000 2.277 155 E HA 0.346 4.651 4.350 -0.075 0.000 0.274 155 E C -0.531 176.215 176.600 0.243 0.000 1.022 155 E CA -0.335 56.185 56.400 0.199 0.000 0.853 155 E CB 1.241 31.055 29.700 0.189 0.000 1.086 155 E HN 0.716 nan 8.360 nan 0.000 0.397 156 M N 4.140 123.805 119.600 0.109 0.000 2.023 156 M HA 0.337 4.772 4.480 -0.075 0.000 0.325 156 M C -1.438 174.866 176.300 0.007 0.000 0.963 156 M CA -0.479 54.843 55.300 0.037 0.000 0.928 156 M CB 0.408 33.003 32.600 -0.008 0.000 1.429 156 M HN 0.459 nan 8.290 nan 0.000 0.404 157 I N 5.344 125.927 120.570 0.023 0.000 2.483 157 I HA -0.004 4.121 4.170 -0.075 0.000 0.291 157 I C 0.870 176.984 176.117 -0.005 0.000 1.112 157 I CA -0.227 61.076 61.300 0.006 0.000 1.350 157 I CB 0.534 38.580 38.000 0.076 0.000 1.419 157 I HN 0.571 nan 8.210 nan 0.000 0.523 158 V N 4.099 124.010 119.914 -0.005 0.000 2.379 158 V HA -0.019 4.056 4.120 -0.075 0.000 0.243 158 V C 0.949 177.133 176.094 0.149 0.000 1.035 158 V CA 1.212 63.553 62.300 0.067 0.000 1.035 158 V CB 0.351 32.204 31.823 0.050 0.000 0.673 158 V HN 0.823 nan 8.190 nan 0.000 0.457 159 S N -2.419 113.303 115.700 0.037 0.000 2.655 159 S HA 0.569 4.994 4.470 -0.075 0.000 0.266 159 S C -1.816 172.747 174.600 -0.062 0.000 1.149 159 S CA -0.409 57.784 58.200 -0.012 0.000 0.818 159 S CB 1.937 65.033 63.200 -0.173 0.000 1.130 159 S HN -0.121 nan 8.310 nan 0.000 0.476 160 V N 2.364 122.233 119.914 -0.076 0.000 2.487 160 V HA 0.622 4.698 4.120 -0.075 0.000 0.298 160 V C -1.014 175.026 176.094 -0.090 0.000 1.028 160 V CA -0.603 61.658 62.300 -0.065 0.000 0.860 160 V CB 1.455 33.262 31.823 -0.027 0.000 0.991 160 V HN 0.717 nan 8.190 nan 0.000 0.427 161 L N 5.258 126.431 121.223 -0.083 0.000 2.282 161 L HA 0.666 4.961 4.340 -0.075 0.000 0.288 161 L C 0.604 177.448 176.870 -0.044 0.000 1.033 161 L CA 0.418 55.205 54.840 -0.089 0.000 0.807 161 L CB 1.926 43.924 42.059 -0.101 0.000 1.209 161 L HN 0.905 nan 8.230 nan 0.000 0.423 162 T N 0.082 114.622 114.554 -0.022 0.000 2.934 162 T HA 0.333 4.638 4.350 -0.075 0.000 0.283 162 T C 0.846 175.564 174.700 0.029 0.000 1.005 162 T CA -0.644 61.469 62.100 0.021 0.000 1.041 162 T CB 1.045 69.959 68.868 0.075 0.000 1.042 162 T HN 0.653 nan 8.240 nan 0.000 0.505 163 Q N 0.216 120.046 119.800 0.049 0.000 2.061 163 Q HA -0.191 4.104 4.340 -0.075 0.000 0.204 163 Q C 1.777 177.818 176.000 0.068 0.000 0.984 163 Q CA 1.793 57.627 55.803 0.052 0.000 0.846 163 Q CB -0.675 28.098 28.738 0.058 0.000 0.902 163 Q HN 0.854 nan 8.270 nan 0.000 0.421 164 Y N 1.669 121.985 120.300 0.026 0.000 2.102 164 Y HA -0.276 4.229 4.550 -0.075 0.000 0.280 164 Y C 2.187 178.096 175.900 0.014 0.000 1.178 164 Y CA 1.614 59.727 58.100 0.022 0.000 1.146 164 Y CB 0.104 38.611 38.460 0.077 0.000 0.968 164 Y HN -0.047 nan 8.280 nan 0.000 0.504 165 R N 0.013 120.438 120.500 -0.125 0.000 2.236 165 R HA -0.025 4.270 4.340 -0.075 0.000 0.208 165 R C 2.088 178.310 176.300 -0.130 0.000 1.036 165 R CA 1.135 57.107 56.100 -0.213 0.000 1.001 165 R CB -0.206 30.043 30.300 -0.084 0.000 0.896 165 R HN 0.501 nan 8.270 nan 0.000 0.464 166 I N 0.583 121.112 120.570 -0.068 0.000 2.277 166 I HA -0.234 3.891 4.170 -0.075 0.000 0.243 166 I C 2.282 178.458 176.117 0.098 0.000 1.094 166 I CA 1.060 62.380 61.300 0.033 0.000 1.393 166 I CB -0.231 37.786 38.000 0.029 0.000 1.078 166 I HN 0.091 nan 8.210 nan 0.000 0.417 167 L N 0.805 122.025 121.223 -0.006 0.000 2.083 167 L HA -0.240 4.055 4.340 -0.075 0.000 0.209 167 L C 2.658 179.506 176.870 -0.037 0.000 1.083 167 L CA 1.437 56.282 54.840 0.009 0.000 0.752 167 L CB -0.494 41.494 42.059 -0.118 0.000 0.899 167 L HN 0.253 nan 8.230 nan 0.000 0.433 168 K N 0.087 120.329 120.400 -0.263 0.000 2.026 168 K HA -0.252 4.023 4.320 -0.075 0.000 0.208 168 K C 2.199 178.769 176.600 -0.049 0.000 1.048 168 K CA 1.641 57.775 56.287 -0.256 0.000 0.929 168 K CB -0.245 31.966 32.500 -0.481 0.000 0.713 168 K HN 0.125 nan 8.250 nan 0.000 0.439 169 F N 1.392 121.268 119.950 -0.122 0.000 2.126 169 F HA -0.223 4.260 4.527 -0.073 0.000 0.299 169 F C 1.806 177.617 175.800 0.018 0.000 1.096 169 F CA 1.505 59.486 58.000 -0.032 0.000 1.255 169 F CB -0.020 38.981 39.000 0.001 0.000 0.997 169 F HN -0.006 nan 8.300 nan 0.000 0.479 170 I N -0.028 120.556 120.570 0.024 0.000 2.315 170 I HA -0.292 3.833 4.170 -0.075 0.000 0.248 170 I C 2.662 178.641 176.117 -0.230 0.000 1.117 170 I CA 1.344 62.573 61.300 -0.119 0.000 1.404 170 I CB -0.626 37.454 38.000 0.133 0.000 1.071 170 I HN 0.290 nan 8.210 nan 0.000 0.419 171 S N 0.864 116.547 115.700 -0.028 0.000 2.382 171 S HA -0.161 4.264 4.470 -0.075 0.000 0.228 171 S C 1.995 176.494 174.600 -0.168 0.000 1.027 171 S CA 1.047 59.240 58.200 -0.012 0.000 0.991 171 S CB -0.386 62.877 63.200 0.106 0.000 0.823 171 S HN 0.393 nan 8.310 nan 0.000 0.469 172 M N 0.994 120.469 119.600 -0.209 0.000 2.506 172 M HA 0.191 4.626 4.480 -0.075 0.000 0.260 172 M C 1.228 177.353 176.300 -0.292 0.000 1.104 172 M CA 0.483 55.653 55.300 -0.217 0.000 1.112 172 M CB -0.116 32.387 32.600 -0.162 0.000 1.401 172 M HN 0.388 nan 8.290 nan 0.000 0.473 173 N N -0.960 117.461 118.700 -0.465 0.000 2.332 173 N HA 0.118 4.813 4.740 -0.075 0.000 0.190 173 N C -0.419 174.681 175.510 -0.683 0.000 1.117 173 N CA 0.270 52.978 53.050 -0.571 0.000 0.883 173 N CB 0.981 39.008 38.487 -0.767 0.000 1.089 173 N HN 0.229 nan 8.380 nan 0.000 0.480 174 C N 2.129 121.008 119.300 -0.702 0.000 2.239 174 C HA 0.312 4.727 4.460 -0.075 0.000 0.323 174 C C 1.871 176.629 174.990 -0.386 0.000 1.205 174 C CA -1.121 57.522 59.018 -0.625 0.000 1.584 174 C CB 0.930 28.246 27.740 -0.706 0.000 2.201 174 C HN 0.312 nan 8.230 nan 0.000 0.475 175 K N 1.609 121.840 120.400 -0.282 0.000 2.218 175 K HA -0.195 4.080 4.320 -0.075 0.000 0.205 175 K C 1.196 177.684 176.600 -0.186 0.000 1.046 175 K CA 1.733 57.904 56.287 -0.193 0.000 0.933 175 K CB 0.233 32.649 32.500 -0.140 0.000 0.728 175 K HN 0.699 nan 8.250 nan 0.000 0.454 176 E N -0.514 119.557 120.200 -0.215 0.000 2.516 176 E HA -0.091 4.214 4.350 -0.075 0.000 0.199 176 E C 1.526 177.988 176.600 -0.231 0.000 1.069 176 E CA 1.248 57.536 56.400 -0.187 0.000 0.876 176 E CB -0.067 29.532 29.700 -0.168 0.000 0.843 176 E HN 0.463 nan 8.360 nan 0.000 0.530 177 T N -1.695 112.668 114.554 -0.318 0.000 2.915 177 T HA -0.061 4.244 4.350 -0.075 0.000 0.269 177 T C 1.960 176.543 174.700 -0.194 0.000 1.071 177 T CA 0.844 62.701 62.100 -0.405 0.000 1.132 177 T CB -0.143 68.393 68.868 -0.553 0.000 0.878 177 T HN 0.191 nan 8.240 nan 0.000 0.479 178 A N 0.682 123.422 122.820 -0.133 0.000 2.206 178 A HA 0.406 4.681 4.320 -0.075 0.000 0.211 178 A C 2.032 179.588 177.584 -0.047 0.000 1.158 178 A CA 0.462 52.460 52.037 -0.064 0.000 0.761 178 A CB -0.714 18.253 19.000 -0.056 0.000 0.801 178 A HN 0.566 nan 8.150 nan 0.000 0.473 179 M N -0.606 118.955 119.600 -0.064 0.000 2.333 179 M HA 0.282 4.718 4.480 -0.075 0.000 0.257 179 M C -0.395 175.893 176.300 -0.021 0.000 1.078 179 M CA 0.186 55.462 55.300 -0.040 0.000 1.005 179 M CB 0.396 32.967 32.600 -0.048 0.000 1.444 179 M HN 0.138 nan 8.290 nan 0.000 0.496 180 L N 1.263 122.473 121.223 -0.021 0.000 2.395 180 L HA 0.175 4.470 4.340 -0.075 0.000 0.268 180 L C 0.805 177.701 176.870 0.043 0.000 1.223 180 L CA 0.167 55.021 54.840 0.024 0.000 1.093 180 L CB -0.404 41.680 42.059 0.042 0.000 1.349 180 L HN 0.256 nan 8.230 nan 0.000 0.427 181 R N 1.125 121.646 120.500 0.035 0.000 2.552 181 R HA 0.229 4.524 4.340 -0.075 0.000 0.314 181 R C -0.387 175.935 176.300 0.037 0.000 1.041 181 R CA -0.238 55.882 56.100 0.034 0.000 1.076 181 R CB 0.865 31.178 30.300 0.021 0.000 1.290 181 R HN 0.278 nan 8.270 nan 0.000 0.563 182 V N 3.995 123.937 119.914 0.047 0.000 2.406 182 V HA 0.208 4.283 4.120 -0.075 0.000 0.272 182 V C -1.908 174.208 176.094 0.037 0.000 1.043 182 V CA -2.113 60.212 62.300 0.041 0.000 0.915 182 V CB 1.195 33.050 31.823 0.053 0.000 0.988 182 V HN 0.063 nan 8.190 nan 0.000 0.466 183 P HA 0.050 nan 4.420 nan 0.000 0.266 183 P C 0.782 178.095 177.300 0.022 0.000 1.195 183 P CA -0.304 62.814 63.100 0.030 0.000 0.768 183 P CB 1.007 32.721 31.700 0.022 0.000 0.838 184 L N 3.342 124.594 121.223 0.048 0.000 2.051 184 L HA -0.234 4.061 4.340 -0.075 0.000 0.214 184 L C 2.233 179.108 176.870 0.009 0.000 1.076 184 L CA 2.171 57.053 54.840 0.071 0.000 0.758 184 L CB -1.782 40.393 42.059 0.193 0.000 0.890 184 L HN 0.584 nan 8.230 nan 0.000 0.433 185 N N -1.747 116.932 118.700 -0.035 0.000 2.550 185 N HA -0.172 4.523 4.740 -0.075 0.000 0.186 185 N C 1.506 176.919 175.510 -0.163 0.000 1.110 185 N CA 0.405 53.344 53.050 -0.185 0.000 0.912 185 N CB -0.081 38.321 38.487 -0.142 0.000 0.968 185 N HN 0.563 nan 8.380 nan 0.000 0.448 186 Q N 0.323 120.071 119.800 -0.086 0.000 2.226 186 Q HA 0.133 4.428 4.340 -0.075 0.000 0.199 186 Q C 1.064 177.034 176.000 -0.050 0.000 0.945 186 Q CA 0.384 56.151 55.803 -0.060 0.000 0.861 186 Q CB 0.182 28.907 28.738 -0.022 0.000 0.953 186 Q HN 0.521 nan 8.270 nan 0.000 0.490 187 M N 0.351 119.923 119.600 -0.046 0.000 2.036 187 M HA 0.216 4.651 4.480 -0.075 0.000 0.276 187 M C -0.282 175.985 176.300 -0.055 0.000 1.262 187 M CA 0.381 55.661 55.300 -0.032 0.000 1.097 187 M CB 0.126 32.653 32.600 -0.123 0.000 1.386 187 M HN -0.281 nan 8.290 nan 0.000 0.482 188 T N 2.069 116.629 114.554 0.010 0.000 2.893 188 T HA 0.756 5.061 4.350 -0.075 0.000 0.324 188 T C -0.586 174.151 174.700 0.063 0.000 1.082 188 T CA -0.468 61.660 62.100 0.047 0.000 0.983 188 T CB 0.235 69.169 68.868 0.110 0.000 1.005 188 T HN 0.622 nan 8.240 nan 0.000 0.475 189 I N 1.480 122.102 120.570 0.087 0.000 2.800 189 I HA 0.543 4.668 4.170 -0.075 0.000 0.294 189 I C -0.101 176.200 176.117 0.306 0.000 1.538 189 I CA 0.073 61.418 61.300 0.075 0.000 1.010 189 I CB 1.544 39.391 38.000 -0.256 0.000 1.381 189 I HN 0.874 nan 8.210 nan 0.000 0.462 190 G N 3.757 112.658 108.800 0.168 0.000 2.860 190 G HA2 -0.137 3.778 3.960 -0.075 0.000 0.553 190 G HA3 -0.137 3.778 3.960 -0.075 0.000 0.553 190 G C -0.635 174.306 174.900 0.069 0.000 1.439 190 G CA -0.180 44.947 45.100 0.044 0.000 0.879 190 G HN 0.723 nan 8.290 nan 0.000 0.545 191 T N 0.246 114.684 114.554 -0.194 0.000 2.797 191 T HA 0.556 4.861 4.350 -0.075 0.000 0.279 191 T C 0.007 174.520 174.700 -0.313 0.000 0.991 191 T CA 0.143 62.198 62.100 -0.076 0.000 0.979 191 T CB 1.462 70.311 68.868 -0.033 0.000 0.943 191 T HN 0.604 nan 8.240 nan 0.000 0.444 192 W N 1.843 123.163 121.300 0.034 0.000 2.518 192 W HA 0.368 4.984 4.660 -0.075 0.000 0.352 192 W C 0.539 177.077 176.519 0.032 0.000 0.952 192 W CA -0.524 56.841 57.345 0.033 0.000 1.624 192 W CB 0.399 29.874 29.460 0.024 0.000 1.135 192 W HN 0.718 nan 8.180 nan 0.000 0.540 193 S N -1.024 114.791 115.700 0.191 0.000 2.565 193 S HA 0.354 4.779 4.470 -0.075 0.000 0.269 193 S C -0.067 174.584 174.600 0.085 0.000 1.153 193 S CA -0.809 57.469 58.200 0.129 0.000 0.835 193 S CB 1.273 64.548 63.200 0.125 0.000 1.122 193 S HN 0.262 nan 8.310 nan 0.000 0.462 194 N N -0.068 118.670 118.700 0.063 0.000 2.747 194 N HA -0.132 4.563 4.740 -0.075 0.000 0.249 194 N C -0.656 174.879 175.510 0.041 0.000 1.107 194 N CA 0.363 53.441 53.050 0.047 0.000 0.707 194 N CB -1.362 37.153 38.487 0.046 0.000 1.054 194 N HN 0.618 nan 8.380 nan 0.000 0.555 195 L N 0.765 122.011 121.223 0.039 0.000 2.490 195 L HA 0.267 4.562 4.340 -0.075 0.000 0.274 195 L C 1.094 177.982 176.870 0.030 0.000 1.201 195 L CA -0.066 54.795 54.840 0.035 0.000 0.869 195 L CB 0.311 42.388 42.059 0.030 0.000 1.123 195 L HN 0.163 nan 8.230 nan 0.000 0.484 196 A N 2.847 125.689 122.820 0.037 0.000 2.354 196 A HA 0.503 4.779 4.320 -0.075 0.000 0.281 196 A C 0.135 177.734 177.584 0.025 0.000 1.174 196 A CA -0.156 51.899 52.037 0.030 0.000 0.828 196 A CB 0.580 19.604 19.000 0.039 0.000 1.099 196 A HN 0.717 nan 8.150 nan 0.000 0.516 197 T N 0.531 115.087 114.554 0.003 0.000 2.916 197 T HA 0.822 5.128 4.350 -0.075 0.000 0.292 197 T C -0.454 174.227 174.700 -0.031 0.000 1.064 197 T CA 0.142 62.230 62.100 -0.019 0.000 1.011 197 T CB 1.638 70.488 68.868 -0.030 0.000 1.152 197 T HN 1.889 nan 8.240 nan 0.000 0.510 198 A N 1.345 124.137 122.820 -0.048 0.000 2.593 198 A HA 0.880 5.155 4.320 -0.075 0.000 0.290 198 A C -0.185 177.357 177.584 -0.071 0.000 1.126 198 A CA -0.342 51.657 52.037 -0.064 0.000 0.695 198 A CB 1.262 20.214 19.000 -0.080 0.000 1.290 198 A HN 1.545 nan 8.150 nan 0.000 0.414 199 S N -0.302 115.350 115.700 -0.079 0.000 2.751 199 S HA 0.568 4.993 4.470 -0.075 0.000 0.310 199 S C 0.725 175.274 174.600 -0.085 0.000 1.128 199 S CA -0.629 57.527 58.200 -0.073 0.000 0.931 199 S CB 0.798 63.961 63.200 -0.062 0.000 1.177 199 S HN 0.517 nan 8.310 nan 0.000 0.530 200 M N 0.656 120.213 119.600 -0.072 0.000 2.229 200 M HA 0.030 4.465 4.480 -0.075 0.000 0.264 200 M C 1.587 177.836 176.300 -0.086 0.000 1.063 200 M CA 1.461 56.717 55.300 -0.074 0.000 1.114 200 M CB -1.881 30.687 32.600 -0.054 0.000 1.387 200 M HN 0.761 nan 8.290 nan 0.000 0.420 201 E N -0.091 120.063 120.200 -0.078 0.000 2.208 201 E HA -0.024 4.281 4.350 -0.075 0.000 0.193 201 E C 0.395 176.930 176.600 -0.108 0.000 0.988 201 E CA 0.460 56.813 56.400 -0.077 0.000 0.828 201 E CB -0.365 29.300 29.700 -0.059 0.000 0.763 201 E HN 0.386 nan 8.360 nan 0.000 0.478 202 T N 2.142 116.618 114.554 -0.131 0.000 2.937 202 T HA 0.043 4.348 4.350 -0.075 0.000 0.316 202 T C 0.351 174.899 174.700 -0.254 0.000 1.079 202 T CA -0.079 61.914 62.100 -0.178 0.000 1.131 202 T CB 0.527 69.290 68.868 -0.175 0.000 1.000 202 T HN -0.153 nan 8.240 nan 0.000 0.549 203 K N 2.367 122.555 120.400 -0.353 0.000 2.174 203 K HA 0.266 4.541 4.320 -0.075 0.000 0.275 203 K C 1.316 177.559 176.600 -0.595 0.000 1.015 203 K CA -0.519 55.459 56.287 -0.515 0.000 0.933 203 K CB 1.262 33.284 32.500 -0.798 0.000 1.025 203 K HN 0.292 nan 8.250 nan 0.000 0.463 204 V N 2.384 122.011 119.914 -0.477 0.000 2.343 204 V HA -0.296 3.779 4.120 -0.075 0.000 0.247 204 V C 2.022 177.922 176.094 -0.323 0.000 1.051 204 V CA 1.926 63.982 62.300 -0.407 0.000 1.036 204 V CB -0.932 30.745 31.823 -0.244 0.000 0.654 204 V HN 0.816 nan 8.190 nan 0.000 0.451 205 Y N 0.409 120.559 120.300 -0.250 0.000 2.333 205 Y HA -0.153 4.352 4.550 -0.075 0.000 0.290 205 Y C 2.044 177.773 175.900 -0.285 0.000 1.144 205 Y CA 1.338 59.184 58.100 -0.423 0.000 1.228 205 Y CB -0.924 36.949 38.460 -0.978 0.000 0.985 205 Y HN 0.235 nan 8.280 nan 0.000 0.542 206 D N 0.820 120.934 120.400 -0.476 0.000 2.144 206 D HA -0.123 4.472 4.640 -0.075 0.000 0.200 206 D C 2.346 178.562 176.300 -0.140 0.000 0.978 206 D CA 1.472 55.338 54.000 -0.224 0.000 0.833 206 D CB -0.291 40.352 40.800 -0.262 0.000 0.961 206 D HN 0.390 nan 8.370 nan 0.000 0.470 207 V N 1.236 121.034 119.914 -0.193 0.000 2.407 207 V HA -0.185 3.890 4.120 -0.075 0.000 0.248 207 V C 2.467 178.559 176.094 -0.003 0.000 1.055 207 V CA 0.997 63.231 62.300 -0.110 0.000 1.049 207 V CB -0.237 31.449 31.823 -0.227 0.000 0.662 207 V HN 0.197 nan 8.190 nan 0.000 0.455 208 I N -0.025 120.541 120.570 -0.006 0.000 2.353 208 I HA -0.194 3.931 4.170 -0.075 0.000 0.248 208 I C 2.604 178.770 176.117 0.081 0.000 1.119 208 I CA 1.435 62.781 61.300 0.077 0.000 1.417 208 I CB -0.345 37.708 38.000 0.089 0.000 1.078 208 I HN 0.319 nan 8.210 nan 0.000 0.421 209 K N 1.468 121.896 120.400 0.047 0.000 2.026 209 K HA -0.203 4.072 4.320 -0.075 0.000 0.208 209 K C 2.150 178.784 176.600 0.057 0.000 1.048 209 K CA 1.543 57.870 56.287 0.067 0.000 0.929 209 K CB -0.138 32.400 32.500 0.064 0.000 0.713 209 K HN 0.200 nan 8.250 nan 0.000 0.439 210 M N 1.013 120.636 119.600 0.039 0.000 2.082 210 M HA -0.218 4.217 4.480 -0.075 0.000 0.258 210 M C 2.308 178.646 176.300 0.065 0.000 1.069 210 M CA 1.713 57.039 55.300 0.042 0.000 1.102 210 M CB -0.342 32.276 32.600 0.030 0.000 1.336 210 M HN 0.179 nan 8.290 nan 0.000 0.404 211 L N -0.596 120.679 121.223 0.086 0.000 2.046 211 L HA -0.198 4.097 4.340 -0.075 0.000 0.208 211 L C 2.783 179.720 176.870 0.111 0.000 1.077 211 L CA 1.305 56.208 54.840 0.106 0.000 0.747 211 L CB -0.841 41.296 42.059 0.131 0.000 0.896 211 L HN 0.320 nan 8.230 nan 0.000 0.432 212 A N -0.278 122.617 122.820 0.125 0.000 1.873 212 A HA -0.201 4.075 4.320 -0.075 0.000 0.215 212 A C 2.167 179.804 177.584 0.088 0.000 1.186 212 A CA 1.532 53.659 52.037 0.150 0.000 0.616 212 A CB -0.413 18.708 19.000 0.201 0.000 0.823 212 A HN 0.415 nan 8.150 nan 0.000 0.442 213 E N -0.186 120.044 120.200 0.051 0.000 2.072 213 E HA -0.130 4.175 4.350 -0.075 0.000 0.191 213 E C 1.457 178.069 176.600 0.020 0.000 0.985 213 E CA 1.206 57.612 56.400 0.009 0.000 0.801 213 E CB -0.060 29.644 29.700 0.007 0.000 0.750 213 E HN 0.533 nan 8.360 nan 0.000 0.452 214 K N 0.648 121.073 120.400 0.041 0.000 2.404 214 K HA 0.037 4.312 4.320 -0.075 0.000 0.194 214 K C 0.205 176.837 176.600 0.055 0.000 1.023 214 K CA -0.080 56.233 56.287 0.043 0.000 1.094 214 K CB 0.116 32.643 32.500 0.046 0.000 0.841 214 K HN -0.019 nan 8.250 nan 0.000 0.523 215 N N 2.187 120.929 118.700 0.069 0.000 2.669 215 N HA -0.186 4.509 4.740 -0.075 0.000 0.266 215 N C -0.870 174.682 175.510 0.070 0.000 1.024 215 N CA 0.561 53.660 53.050 0.081 0.000 0.766 215 N CB -1.363 37.173 38.487 0.081 0.000 0.898 215 N HN 0.461 nan 8.380 nan 0.000 0.548 216 I N -2.762 117.851 120.570 0.073 0.000 2.740 216 I HA 0.524 4.649 4.170 -0.075 0.000 0.303 216 I C 1.214 177.373 176.117 0.071 0.000 1.044 216 I CA -0.549 60.791 61.300 0.066 0.000 1.064 216 I CB 1.985 40.025 38.000 0.067 0.000 1.249 216 I HN 0.089 nan 8.210 nan 0.000 0.433 217 S N 2.441 118.175 115.700 0.057 0.000 2.548 217 S HA 0.665 5.090 4.470 -0.075 0.000 0.215 217 S C 0.565 175.205 174.600 0.067 0.000 0.976 217 S CA 0.232 58.461 58.200 0.049 0.000 0.908 217 S CB -0.092 63.115 63.200 0.012 0.000 0.781 217 S HN 1.144 nan 8.310 nan 0.000 0.519 218 A N 0.035 122.915 122.820 0.099 0.000 2.612 218 A HA 0.720 4.995 4.320 -0.075 0.000 0.293 218 A C -1.593 176.105 177.584 0.190 0.000 1.075 218 A CA -0.656 51.472 52.037 0.151 0.000 0.680 218 A CB 1.433 20.538 19.000 0.175 0.000 1.279 218 A HN 0.456 nan 8.150 nan 0.000 0.411 219 V N 2.252 122.295 119.914 0.216 0.000 2.612 219 V HA 0.549 4.624 4.120 -0.075 0.000 0.301 219 V C -2.647 173.519 176.094 0.119 0.000 1.059 219 V CA -1.418 60.982 62.300 0.168 0.000 0.886 219 V CB 2.320 34.219 31.823 0.127 0.000 1.007 219 V HN 0.787 nan 8.190 nan 0.000 0.426 220 P HA 0.475 nan 4.420 nan 0.000 0.279 220 P C -0.881 176.333 177.300 -0.144 0.000 1.239 220 P CA -0.212 62.749 63.100 -0.233 0.000 0.789 220 P CB 0.940 32.339 31.700 -0.503 0.000 0.933 221 I N 2.872 123.354 120.570 -0.147 0.000 2.354 221 I HA 0.366 4.491 4.170 -0.075 0.000 0.292 221 I C 0.455 176.504 176.117 -0.112 0.000 0.989 221 I CA -0.700 60.543 61.300 -0.095 0.000 1.188 221 I CB 1.639 39.606 38.000 -0.055 0.000 1.342 221 I HN 0.162 nan 8.210 nan 0.000 0.457 222 V N 3.025 122.885 119.914 -0.090 0.000 3.046 222 V HA 0.719 4.794 4.120 -0.075 0.000 0.316 222 V C -0.551 175.509 176.094 -0.057 0.000 1.104 222 V CA -0.767 61.486 62.300 -0.079 0.000 1.006 222 V CB 1.882 33.659 31.823 -0.076 0.000 1.058 222 V HN 0.802 nan 8.190 nan 0.000 0.440 223 N N 0.818 119.490 118.700 -0.046 0.000 2.476 223 N HA 0.309 5.004 4.740 -0.075 0.000 0.287 223 N C 0.940 176.431 175.510 -0.031 0.000 1.262 223 N CA 0.090 53.118 53.050 -0.036 0.000 0.980 223 N CB 0.556 39.025 38.487 -0.030 0.000 1.163 223 N HN 0.631 nan 8.380 nan 0.000 0.592 224 S N -0.474 115.211 115.700 -0.025 0.000 2.407 224 S HA -0.180 4.245 4.470 -0.075 0.000 0.235 224 S C 1.042 175.633 174.600 -0.016 0.000 1.036 224 S CA 1.482 59.670 58.200 -0.020 0.000 1.013 224 S CB -0.410 62.780 63.200 -0.017 0.000 0.820 224 S HN 0.686 nan 8.310 nan 0.000 0.476 225 E N -0.262 119.928 120.200 -0.016 0.000 2.447 225 E HA 0.243 4.549 4.350 -0.075 0.000 0.195 225 E C 1.251 177.844 176.600 -0.012 0.000 1.028 225 E CA 0.361 56.754 56.400 -0.011 0.000 0.876 225 E CB 0.077 29.771 29.700 -0.010 0.000 0.885 225 E HN 0.519 nan 8.360 nan 0.000 0.500 226 G N 2.672 111.460 108.800 -0.020 0.000 2.137 226 G HA2 -0.284 3.631 3.960 -0.075 0.000 0.237 226 G HA3 -0.284 3.631 3.960 -0.075 0.000 0.237 226 G C 0.382 175.265 174.900 -0.029 0.000 1.002 226 G CA 0.557 45.642 45.100 -0.025 0.000 0.702 226 G HN 0.347 nan 8.290 nan 0.000 0.515 227 T N -0.226 114.311 114.554 -0.029 0.000 2.913 227 T HA 0.520 4.825 4.350 -0.075 0.000 0.297 227 T C 0.793 175.460 174.700 -0.054 0.000 1.029 227 T CA -0.586 61.495 62.100 -0.032 0.000 1.104 227 T CB 0.883 69.739 68.868 -0.021 0.000 0.964 227 T HN 0.589 nan 8.240 nan 0.000 0.532 228 L N 5.648 126.832 121.223 -0.066 0.000 2.360 228 L HA 0.281 4.576 4.340 -0.075 0.000 0.276 228 L C 0.513 177.337 176.870 -0.076 0.000 1.121 228 L CA -0.249 54.525 54.840 -0.109 0.000 0.845 228 L CB 0.595 42.575 42.059 -0.131 0.000 1.143 228 L HN 0.877 nan 8.230 nan 0.000 0.452 229 L N 4.375 125.549 121.223 -0.083 0.000 2.445 229 L HA 0.277 4.572 4.340 -0.075 0.000 0.207 229 L C 0.720 177.574 176.870 -0.026 0.000 1.053 229 L CA 0.099 54.911 54.840 -0.046 0.000 0.841 229 L CB 0.126 42.160 42.059 -0.043 0.000 1.074 229 L HN 0.668 nan 8.230 nan 0.000 0.479 230 N N -1.830 116.842 118.700 -0.046 0.000 3.465 230 N HA 0.313 5.009 4.740 -0.075 0.000 0.332 230 N C -1.919 173.585 175.510 -0.010 0.000 1.492 230 N CA -0.174 52.883 53.050 0.012 0.000 0.867 230 N CB 1.872 40.365 38.487 0.010 0.000 1.899 230 N HN -0.198 nan 8.380 nan 0.000 0.502 231 V N 0.535 120.497 119.914 0.081 0.000 3.147 231 V HA 0.619 4.694 4.120 -0.075 0.000 0.306 231 V C -1.879 174.314 176.094 0.166 0.000 1.209 231 V CA -0.493 61.890 62.300 0.138 0.000 1.023 231 V CB 2.079 34.092 31.823 0.317 0.000 1.059 231 V HN 0.667 nan 8.190 nan 0.000 0.435 232 Y N 3.624 123.955 120.300 0.052 0.000 2.363 232 Y HA 0.582 5.087 4.550 -0.075 0.000 0.325 232 Y C 0.137 176.081 175.900 0.074 0.000 0.984 232 Y CA -0.351 57.767 58.100 0.029 0.000 1.248 232 Y CB 1.311 39.767 38.460 -0.007 0.000 1.116 232 Y HN 0.705 nan 8.280 nan 0.000 0.470 233 E N 2.211 122.251 120.200 -0.267 0.000 2.248 233 E HA 0.168 4.473 4.350 -0.075 0.000 0.272 233 E C 0.691 177.194 176.600 -0.160 0.000 1.008 233 E CA 0.104 56.446 56.400 -0.098 0.000 0.856 233 E CB 1.493 31.185 29.700 -0.014 0.000 1.120 233 E HN 0.802 nan 8.360 nan 0.000 0.397 234 S N 0.842 116.532 115.700 -0.018 0.000 2.402 234 S HA -0.210 4.215 4.470 -0.075 0.000 0.233 234 S C 2.066 176.650 174.600 -0.026 0.000 1.030 234 S CA 1.483 59.693 58.200 0.018 0.000 1.003 234 S CB -0.827 62.408 63.200 0.058 0.000 0.813 234 S HN 0.517 nan 8.310 nan 0.000 0.477 235 V N 0.233 120.119 119.914 -0.046 0.000 2.720 235 V HA -0.119 3.956 4.120 -0.075 0.000 0.256 235 V C 1.807 177.862 176.094 -0.064 0.000 1.082 235 V CA 2.104 64.378 62.300 -0.044 0.000 1.101 235 V CB -0.989 30.828 31.823 -0.011 0.000 0.693 235 V HN 0.178 nan 8.190 nan 0.000 0.479 236 D N 0.656 120.952 120.400 -0.173 0.000 2.264 236 D HA -0.065 4.530 4.640 -0.075 0.000 0.208 236 D C 2.130 178.347 176.300 -0.139 0.000 0.966 236 D CA 1.413 55.258 54.000 -0.258 0.000 0.864 236 D CB -0.031 40.264 40.800 -0.842 0.000 0.933 236 D HN 0.488 nan 8.370 nan 0.000 0.499 237 V N 0.741 120.604 119.914 -0.085 0.000 2.515 237 V HA -0.177 3.898 4.120 -0.075 0.000 0.250 237 V C 2.423 178.497 176.094 -0.033 0.000 1.058 237 V CA 0.949 63.283 62.300 0.057 0.000 1.064 237 V CB -0.383 31.520 31.823 0.135 0.000 0.675 237 V HN 0.258 nan 8.190 nan 0.000 0.461 238 M N -0.739 118.780 119.600 -0.135 0.000 2.202 238 M HA -0.193 4.242 4.480 -0.075 0.000 0.262 238 M C 2.110 178.226 176.300 -0.308 0.000 1.063 238 M CA 1.684 56.813 55.300 -0.285 0.000 1.097 238 M CB -0.331 32.049 32.600 -0.366 0.000 1.382 238 M HN 0.445 nan 8.290 nan 0.000 0.413 239 H N -1.010 118.014 119.070 -0.077 0.000 2.535 239 H HA 0.025 4.537 4.556 -0.074 0.000 0.273 239 H C 1.706 177.001 175.328 -0.055 0.000 0.983 239 H CA 0.785 56.794 56.048 -0.064 0.000 1.238 239 H CB 0.380 30.108 29.762 -0.057 0.000 1.412 239 H HN 0.302 nan 8.280 nan 0.000 0.562 240 L N 0.831 122.086 121.223 0.053 0.000 2.162 240 L HA -0.008 4.287 4.340 -0.075 0.000 0.205 240 L C 2.219 179.051 176.870 -0.063 0.000 1.086 240 L CA 1.021 55.879 54.840 0.030 0.000 0.778 240 L CB -0.343 41.769 42.059 0.087 0.000 0.928 240 L HN 0.221 nan 8.230 nan 0.000 0.446 241 I N -2.838 117.656 120.570 -0.126 0.000 3.793 241 I HA -0.016 4.109 4.170 -0.075 0.000 0.315 241 I C 1.947 177.874 176.117 -0.318 0.000 1.275 241 I CA 0.198 61.316 61.300 -0.303 0.000 1.214 241 I CB -0.565 37.270 38.000 -0.275 0.000 1.018 241 I HN 0.347 nan 8.210 nan 0.000 0.439 242 Q N 0.989 120.669 119.800 -0.200 0.000 2.291 242 Q HA -0.161 4.135 4.340 -0.075 0.000 0.206 242 Q C 0.523 176.441 176.000 -0.137 0.000 0.976 242 Q CA 1.548 57.252 55.803 -0.164 0.000 0.875 242 Q CB -0.297 28.374 28.738 -0.111 0.000 0.927 242 Q HN 0.539 nan 8.270 nan 0.000 0.450 243 D N -0.311 120.002 120.400 -0.145 0.000 2.395 243 D HA 0.155 4.750 4.640 -0.075 0.000 0.213 243 D C 0.601 176.814 176.300 -0.145 0.000 1.110 243 D CA 0.684 54.617 54.000 -0.112 0.000 0.835 243 D CB 1.051 41.807 40.800 -0.073 0.000 0.965 243 D HN 0.515 nan 8.370 nan 0.000 0.505 244 G N 1.946 110.583 108.800 -0.271 0.000 2.157 244 G HA2 -0.238 3.677 3.960 -0.075 0.000 0.248 244 G HA3 -0.238 3.677 3.960 -0.075 0.000 0.248 244 G C 0.116 174.814 174.900 -0.337 0.000 0.979 244 G CA -0.178 44.730 45.100 -0.319 0.000 0.650 244 G HN 0.224 nan 8.290 nan 0.000 0.529 245 D N 0.109 120.327 120.400 -0.304 0.000 2.558 245 D HA 0.419 5.014 4.640 -0.075 0.000 0.221 245 D C 1.110 177.317 176.300 -0.155 0.000 1.143 245 D CA -0.623 53.287 54.000 -0.150 0.000 1.010 245 D CB -0.438 40.316 40.800 -0.078 0.000 1.068 245 D HN 0.429 nan 8.370 nan 0.000 0.511 246 Y N 0.204 120.531 120.300 0.045 0.000 2.632 246 Y HA -0.104 4.401 4.550 -0.075 0.000 0.301 246 Y C 2.477 178.431 175.900 0.091 0.000 1.172 246 Y CA 0.437 58.579 58.100 0.069 0.000 1.328 246 Y CB 0.157 38.648 38.460 0.053 0.000 1.016 246 Y HN 0.302 nan 8.280 nan 0.000 0.529 247 S N -1.240 114.566 115.700 0.176 0.000 2.496 247 S HA -0.088 4.337 4.470 -0.075 0.000 0.224 247 S C 1.520 176.200 174.600 0.132 0.000 0.996 247 S CA 0.337 58.626 58.200 0.147 0.000 0.927 247 S CB -0.233 63.028 63.200 0.101 0.000 0.774 247 S HN 0.347 nan 8.310 nan 0.000 0.524 248 N N 1.867 120.625 118.700 0.098 0.000 2.588 248 N HA 0.078 4.773 4.740 -0.075 0.000 0.190 248 N C 1.236 176.818 175.510 0.120 0.000 1.094 248 N CA 0.606 53.705 53.050 0.082 0.000 0.921 248 N CB -0.562 37.951 38.487 0.044 0.000 0.959 248 N HN 0.503 nan 8.380 nan 0.000 0.448 249 L N 0.172 121.507 121.223 0.187 0.000 2.291 249 L HA -0.071 4.224 4.340 -0.075 0.000 0.214 249 L C 0.985 178.037 176.870 0.304 0.000 1.120 249 L CA 0.797 55.780 54.840 0.238 0.000 0.799 249 L CB -0.084 42.172 42.059 0.329 0.000 0.925 249 L HN -0.068 nan 8.230 nan 0.000 0.446 250 D N 0.038 120.617 120.400 0.298 0.000 2.349 250 D HA 0.091 4.686 4.640 -0.075 0.000 0.224 250 D C 0.876 177.266 176.300 0.149 0.000 1.029 250 D CA 0.319 54.520 54.000 0.335 0.000 0.879 250 D CB 0.093 41.055 40.800 0.271 0.000 0.906 250 D HN 0.223 nan 8.370 nan 0.000 0.528 251 L N 1.267 122.538 121.223 0.079 0.000 2.467 251 L HA 0.034 4.329 4.340 -0.075 0.000 0.270 251 L C 1.338 178.172 176.870 -0.061 0.000 1.205 251 L CA -0.239 54.609 54.840 0.012 0.000 0.828 251 L CB 0.484 42.549 42.059 0.010 0.000 1.101 251 L HN -0.001 nan 8.230 nan 0.000 0.479 252 S N 1.038 116.695 115.700 -0.071 0.000 2.600 252 S HA 0.108 4.534 4.470 -0.075 0.000 0.265 252 S C 1.076 175.587 174.600 -0.148 0.000 1.325 252 S CA -0.901 57.227 58.200 -0.120 0.000 1.002 252 S CB 1.322 64.472 63.200 -0.084 0.000 0.921 252 S HN 0.341 nan 8.310 nan 0.000 0.554 253 V N 2.324 122.120 119.914 -0.197 0.000 2.407 253 V HA -0.040 4.035 4.120 -0.075 0.000 0.248 253 V C 2.696 178.724 176.094 -0.110 0.000 1.055 253 V CA 2.215 64.375 62.300 -0.233 0.000 1.049 253 V CB -1.845 29.829 31.823 -0.248 0.000 0.662 253 V HN 1.047 nan 8.190 nan 0.000 0.455 254 G N -0.353 108.398 108.800 -0.083 0.000 2.414 254 G HA2 -0.219 3.696 3.960 -0.075 0.000 0.215 254 G HA3 -0.219 3.696 3.960 -0.075 0.000 0.215 254 G C 1.430 176.309 174.900 -0.036 0.000 1.188 254 G CA 0.789 45.859 45.100 -0.050 0.000 0.783 254 G HN 0.543 nan 8.290 nan 0.000 0.537 255 E N 0.505 120.683 120.200 -0.036 0.000 2.130 255 E HA -0.143 4.162 4.350 -0.075 0.000 0.196 255 E C 2.782 179.377 176.600 -0.009 0.000 0.998 255 E CA 0.988 57.375 56.400 -0.022 0.000 0.806 255 E CB -0.174 29.515 29.700 -0.018 0.000 0.738 255 E HN 0.439 nan 8.360 nan 0.000 0.459 256 A N 0.399 123.216 122.820 -0.004 0.000 2.072 256 A HA -0.043 4.232 4.320 -0.075 0.000 0.216 256 A C 1.909 179.533 177.584 0.067 0.000 1.156 256 A CA 0.450 52.514 52.037 0.045 0.000 0.701 256 A CB 0.010 19.051 19.000 0.068 0.000 0.816 256 A HN 0.116 nan 8.150 nan 0.000 0.458 257 L N -0.392 120.855 121.223 0.039 0.000 2.554 257 L HA 0.176 4.471 4.340 -0.075 0.000 0.226 257 L C 1.793 178.633 176.870 -0.050 0.000 1.137 257 L CA 0.986 55.828 54.840 0.003 0.000 0.863 257 L CB -0.495 41.562 42.059 -0.002 0.000 0.985 257 L HN 0.376 nan 8.230 nan 0.000 0.451 258 L N -1.631 119.572 121.223 -0.032 0.000 2.375 258 L HA -0.036 4.259 4.340 -0.075 0.000 0.215 258 L C 1.713 178.557 176.870 -0.044 0.000 1.108 258 L CA 0.360 55.176 54.840 -0.039 0.000 0.830 258 L CB -0.198 41.845 42.059 -0.026 0.000 0.959 258 L HN 0.056 nan 8.230 nan 0.000 0.457 259 K N 0.518 120.896 120.400 -0.036 0.000 2.522 259 K HA 0.003 4.278 4.320 -0.075 0.000 0.194 259 K C 0.570 177.117 176.600 -0.089 0.000 1.026 259 K CA -0.074 56.189 56.287 -0.041 0.000 1.119 259 K CB 0.079 32.573 32.500 -0.009 0.000 0.856 259 K HN 0.039 nan 8.250 nan 0.000 0.513 260 R N 1.823 122.251 120.500 -0.121 0.000 2.254 260 R HA 0.165 4.460 4.340 -0.075 0.000 0.318 260 R C -2.484 173.708 176.300 -0.179 0.000 1.031 260 R CA -1.624 54.355 56.100 -0.202 0.000 0.905 260 R CB 0.585 30.733 30.300 -0.252 0.000 1.050 260 R HN -0.150 nan 8.270 nan 0.000 0.456 261 P HA 0.219 nan 4.420 nan 0.000 0.278 261 P C -1.402 175.859 177.300 -0.064 0.000 1.238 261 P CA -0.570 62.444 63.100 -0.143 0.000 0.794 261 P CB 1.655 33.241 31.700 -0.190 0.000 0.955 262 A N 2.416 125.226 122.820 -0.016 0.000 2.320 262 A HA 0.497 4.772 4.320 -0.075 0.000 0.287 262 A C 0.666 178.275 177.584 0.041 0.000 1.181 262 A CA 0.117 52.175 52.037 0.035 0.000 0.831 262 A CB -0.661 18.356 19.000 0.028 0.000 1.102 262 A HN 0.693 nan 8.150 nan 0.000 0.513 263 N N -0.189 118.554 118.700 0.072 0.000 2.462 263 N HA -0.147 4.548 4.740 -0.075 0.000 0.307 263 N C -0.790 174.796 175.510 0.126 0.000 1.652 263 N CA 0.154 53.251 53.050 0.078 0.000 3.278 263 N CB -0.650 37.866 38.487 0.049 0.000 1.523 263 N HN 0.613 nan 8.380 nan 0.000 1.133 264 F N 2.727 122.671 119.950 -0.010 0.000 2.334 264 F HA 0.404 4.886 4.527 -0.075 0.000 0.367 264 F C 0.912 176.723 175.800 0.019 0.000 1.115 264 F CA -0.815 57.185 58.000 0.000 0.000 1.116 264 F CB 0.549 39.542 39.000 -0.011 0.000 1.230 264 F HN -0.045 nan 8.300 nan 0.000 0.484 265 D N 4.114 124.251 120.400 -0.439 0.000 2.346 265 D HA -0.090 4.505 4.640 -0.075 0.000 0.202 265 D C 1.337 177.310 176.300 -0.546 0.000 1.007 265 D CA 1.915 55.651 54.000 -0.440 0.000 0.923 265 D CB -0.418 40.157 40.800 -0.376 0.000 0.891 265 D HN 0.972 nan 8.370 nan 0.000 0.460 266 G N -1.686 106.381 108.800 -1.221 0.000 2.685 266 G HA2 -0.156 3.759 3.960 -0.075 0.000 0.387 266 G HA3 -0.156 3.759 3.960 -0.075 0.000 0.387 266 G C -0.741 173.911 174.900 -0.413 0.000 1.324 266 G CA -0.361 44.319 45.100 -0.700 0.000 0.878 266 G HN 0.218 nan 8.290 nan 0.000 0.527 267 V N 1.380 121.287 119.914 -0.013 0.000 2.448 267 V HA 0.628 4.703 4.120 -0.075 0.000 0.295 267 V C -0.238 175.954 176.094 0.164 0.000 1.025 267 V CA -0.739 61.681 62.300 0.200 0.000 0.859 267 V CB 1.601 33.585 31.823 0.268 0.000 0.988 267 V HN 0.819 nan 8.190 nan 0.000 0.431 268 H N 1.914 121.008 119.070 0.040 0.000 2.472 268 H HA 0.752 5.264 4.556 -0.074 0.000 0.338 268 H C 0.294 175.654 175.328 0.054 0.000 1.133 268 H CA -0.314 55.735 56.048 0.003 0.000 1.216 268 H CB 1.809 31.527 29.762 -0.073 0.000 1.497 268 H HN 0.800 nan 8.280 nan 0.000 0.500 269 T N -0.238 114.386 114.554 0.117 0.000 2.900 269 T HA 0.640 4.946 4.350 -0.075 0.000 0.295 269 T C -0.264 174.475 174.700 0.065 0.000 1.044 269 T CA -0.878 61.287 62.100 0.108 0.000 0.995 269 T CB 0.524 69.447 68.868 0.093 0.000 1.072 269 T HN 0.839 nan 8.240 nan 0.000 0.473 270 C N 1.409 120.745 119.300 0.059 0.000 2.994 270 C HA 0.871 5.286 4.460 -0.075 0.000 0.304 270 C C 0.031 175.057 174.990 0.061 0.000 1.273 270 C CA -1.201 57.847 59.018 0.050 0.000 1.537 270 C CB 1.376 29.141 27.740 0.041 0.000 2.001 270 C HN 1.088 nan 8.230 nan 0.000 0.471 271 R N 1.228 121.766 120.500 0.064 0.000 2.649 271 R HA 0.445 4.740 4.340 -0.075 0.000 0.270 271 R C 1.277 177.645 176.300 0.114 0.000 1.105 271 R CA 0.369 56.517 56.100 0.080 0.000 1.193 271 R CB 0.399 30.738 30.300 0.064 0.000 1.120 271 R HN 1.040 nan 8.270 nan 0.000 0.561 272 A N 0.507 123.419 122.820 0.153 0.000 2.066 272 A HA -0.121 4.154 4.320 -0.075 0.000 0.218 272 A C 1.781 179.444 177.584 0.132 0.000 1.157 272 A CA 1.745 53.914 52.037 0.221 0.000 0.670 272 A CB -0.559 18.592 19.000 0.252 0.000 0.804 272 A HN 0.822 nan 8.150 nan 0.000 0.453 273 T N -2.254 112.352 114.554 0.087 0.000 3.113 273 T HA 0.029 4.334 4.350 -0.075 0.000 0.256 273 T C 0.249 174.983 174.700 0.057 0.000 1.131 273 T CA 0.099 62.234 62.100 0.058 0.000 1.074 273 T CB -0.340 68.554 68.868 0.042 0.000 0.944 273 T HN 0.285 nan 8.240 nan 0.000 0.516 274 D N 2.990 123.431 120.400 0.068 0.000 2.400 274 D HA 0.141 4.736 4.640 -0.075 0.000 0.238 274 D C 0.730 177.067 176.300 0.062 0.000 1.157 274 D CA 0.106 54.142 54.000 0.060 0.000 0.889 274 D CB 0.793 41.628 40.800 0.059 0.000 1.199 274 D HN 0.452 nan 8.370 nan 0.000 0.436 275 R N 1.442 121.978 120.500 0.059 0.000 2.856 275 R HA 0.328 4.623 4.340 -0.075 0.000 0.258 275 R C 0.886 177.237 176.300 0.085 0.000 1.066 275 R CA -0.787 55.351 56.100 0.064 0.000 1.045 275 R CB 0.138 30.472 30.300 0.058 0.000 1.178 275 R HN 0.333 nan 8.270 nan 0.000 0.499 276 L N 0.845 122.135 121.223 0.112 0.000 2.191 276 L HA -0.180 4.115 4.340 -0.075 0.000 0.212 276 L C 2.111 179.149 176.870 0.279 0.000 1.103 276 L CA 1.753 56.714 54.840 0.201 0.000 0.769 276 L CB -0.543 41.684 42.059 0.280 0.000 0.908 276 L HN 0.776 nan 8.230 nan 0.000 0.438 277 D N 0.219 120.718 120.400 0.165 0.000 2.117 277 D HA -0.179 4.417 4.640 -0.075 0.000 0.197 277 D C 2.012 178.399 176.300 0.144 0.000 0.987 277 D CA 1.727 55.805 54.000 0.130 0.000 0.829 277 D CB -0.486 40.347 40.800 0.055 0.000 0.961 277 D HN 0.211 nan 8.370 nan 0.000 0.460 278 G N 0.509 109.376 108.800 0.112 0.000 2.422 278 G HA2 -0.096 3.819 3.960 -0.075 0.000 0.218 278 G HA3 -0.096 3.819 3.960 -0.075 0.000 0.218 278 G C 2.053 177.012 174.900 0.099 0.000 1.140 278 G CA 0.654 45.811 45.100 0.095 0.000 0.775 278 G HN 0.376 nan 8.290 nan 0.000 0.545 279 I N -0.389 120.236 120.570 0.092 0.000 2.202 279 I HA -0.061 4.064 4.170 -0.075 0.000 0.242 279 I C 2.296 178.395 176.117 -0.030 0.000 1.091 279 I CA 0.754 62.060 61.300 0.011 0.000 1.368 279 I CB -0.256 37.710 38.000 -0.056 0.000 1.058 279 I HN 0.061 nan 8.210 nan 0.000 0.410 280 F N 1.072 121.021 119.950 -0.002 0.000 2.307 280 F HA -0.260 4.222 4.527 -0.075 0.000 0.301 280 F C 2.086 177.867 175.800 -0.033 0.000 1.076 280 F CA 1.611 59.595 58.000 -0.027 0.000 1.383 280 F CB -0.371 38.603 39.000 -0.043 0.000 1.055 280 F HN 0.133 nan 8.300 nan 0.000 0.526 281 D N -0.414 120.085 120.400 0.164 0.000 2.162 281 D HA -0.043 4.552 4.640 -0.075 0.000 0.203 281 D C 2.263 178.646 176.300 0.138 0.000 0.967 281 D CA 1.078 55.158 54.000 0.134 0.000 0.840 281 D CB -0.167 40.721 40.800 0.147 0.000 0.972 281 D HN 0.105 nan 8.370 nan 0.000 0.482 282 A N 0.363 123.247 122.820 0.106 0.000 1.908 282 A HA -0.152 4.123 4.320 -0.075 0.000 0.218 282 A C 2.331 179.959 177.584 0.073 0.000 1.181 282 A CA 1.088 53.190 52.037 0.107 0.000 0.627 282 A CB -0.786 18.270 19.000 0.093 0.000 0.818 282 A HN 0.337 nan 8.150 nan 0.000 0.445 283 I N -0.762 119.817 120.570 0.016 0.000 2.252 283 I HA -0.248 3.877 4.170 -0.075 0.000 0.245 283 I C 2.512 178.633 176.117 0.007 0.000 1.102 283 I CA 1.765 63.080 61.300 0.024 0.000 1.385 283 I CB -0.289 37.659 38.000 -0.086 0.000 1.064 283 I HN 0.387 nan 8.210 nan 0.000 0.414 284 K N 0.240 120.589 120.400 -0.084 0.000 2.113 284 K HA -0.218 4.057 4.320 -0.075 0.000 0.208 284 K C 1.657 178.038 176.600 -0.365 0.000 1.047 284 K CA 1.573 57.687 56.287 -0.288 0.000 0.928 284 K CB 0.016 32.241 32.500 -0.458 0.000 0.716 284 K HN 0.454 nan 8.250 nan 0.000 0.446 285 H N -1.567 117.537 119.070 0.057 0.000 2.893 285 H HA 0.325 4.837 4.556 -0.075 0.000 0.270 285 H C -0.231 175.129 175.328 0.053 0.000 1.095 285 H CA -0.075 56.002 56.048 0.049 0.000 1.186 285 H CB 1.134 30.917 29.762 0.035 0.000 1.562 285 H HN -0.041 nan 8.280 nan 0.000 0.536 286 S N 0.049 115.834 115.700 0.141 0.000 2.570 286 S HA 0.358 4.783 4.470 -0.075 0.000 0.270 286 S C -0.229 174.340 174.600 -0.053 0.000 1.149 286 S CA -0.818 57.422 58.200 0.067 0.000 0.837 286 S CB 2.648 65.914 63.200 0.111 0.000 1.124 286 S HN 0.158 nan 8.310 nan 0.000 0.465 287 R N 1.893 122.230 120.500 -0.271 0.000 2.593 287 R HA 0.409 4.704 4.340 -0.075 0.000 0.282 287 R C -1.005 174.741 176.300 -0.923 0.000 1.300 287 R CA -0.108 55.535 56.100 -0.763 0.000 1.221 287 R CB 0.058 29.954 30.300 -0.674 0.000 1.157 287 R HN 0.305 nan 8.270 nan 0.000 0.555 288 V N 2.840 122.232 119.914 -0.870 0.000 2.509 288 V HA 0.113 4.188 4.120 -0.075 0.000 0.284 288 V C 0.614 176.245 176.094 -0.772 0.000 1.047 288 V CA -0.331 61.431 62.300 -0.897 0.000 0.952 288 V CB 1.515 32.975 31.823 -0.604 0.000 0.988 288 V HN 0.808 nan 8.190 nan 0.000 0.469 289 H N 3.679 122.520 119.070 -0.381 0.000 2.827 289 H HA 0.366 4.878 4.556 -0.074 0.000 0.269 289 H C 0.579 175.776 175.328 -0.218 0.000 1.031 289 H CA -0.197 55.706 56.048 -0.241 0.000 1.202 289 H CB 0.520 30.166 29.762 -0.192 0.000 1.511 289 H HN 0.679 nan 8.280 nan 0.000 0.517 290 R N -0.315 120.063 120.500 -0.204 0.000 3.062 290 R HA 0.239 4.534 4.340 -0.075 0.000 0.279 290 R C -2.347 173.738 176.300 -0.359 0.000 1.003 290 R CA -0.807 55.122 56.100 -0.284 0.000 0.872 290 R CB 0.603 30.694 30.300 -0.349 0.000 1.280 290 R HN -0.052 nan 8.270 nan 0.000 0.516 291 L N 2.203 123.202 121.223 -0.374 0.000 2.325 291 L HA 0.549 4.844 4.340 -0.075 0.000 0.281 291 L C -0.985 175.653 176.870 -0.386 0.000 1.004 291 L CA -0.801 53.876 54.840 -0.272 0.000 0.823 291 L CB 1.572 43.546 42.059 -0.143 0.000 1.236 291 L HN 0.477 nan 8.230 nan 0.000 0.415 292 F N 2.771 122.700 119.950 -0.033 0.000 2.411 292 F HA 0.334 4.816 4.527 -0.075 0.000 0.350 292 F C 0.309 176.066 175.800 -0.071 0.000 1.114 292 F CA -0.772 57.188 58.000 -0.066 0.000 1.135 292 F CB 1.345 40.326 39.000 -0.031 0.000 1.120 292 F HN 0.042 nan 8.300 nan 0.000 0.495 293 V N 5.135 125.071 119.914 0.037 0.000 2.406 293 V HA 0.509 4.584 4.120 -0.075 0.000 0.272 293 V C -0.050 176.072 176.094 0.046 0.000 1.043 293 V CA -0.602 61.696 62.300 -0.003 0.000 0.915 293 V CB 0.893 32.627 31.823 -0.149 0.000 0.988 293 V HN 0.616 nan 8.190 nan 0.000 0.466 294 V N 1.476 121.432 119.914 0.070 0.000 3.141 294 V HA 0.867 4.943 4.120 -0.075 0.000 0.312 294 V C -0.584 175.551 176.094 0.068 0.000 1.157 294 V CA -0.886 61.452 62.300 0.063 0.000 1.041 294 V CB 2.205 34.059 31.823 0.051 0.000 1.071 294 V HN 0.784 nan 8.190 nan 0.000 0.441 295 D N 0.129 120.563 120.400 0.056 0.000 2.539 295 D HA 0.376 4.971 4.640 -0.075 0.000 0.280 295 D C 0.848 177.170 176.300 0.037 0.000 1.208 295 D CA -0.109 53.923 54.000 0.052 0.000 1.088 295 D CB 0.528 41.358 40.800 0.050 0.000 1.149 295 D HN 0.575 nan 8.370 nan 0.000 0.596 296 E N -0.856 119.363 120.200 0.032 0.000 2.086 296 E HA -0.158 4.147 4.350 -0.075 0.000 0.200 296 E C 0.816 177.427 176.600 0.018 0.000 1.012 296 E CA 1.476 57.890 56.400 0.023 0.000 0.812 296 E CB -0.222 29.490 29.700 0.019 0.000 0.743 296 E HN 0.360 nan 8.360 nan 0.000 0.453 297 N N 0.376 119.086 118.700 0.017 0.000 2.346 297 N HA 0.085 4.780 4.740 -0.075 0.000 0.225 297 N C -0.189 175.325 175.510 0.008 0.000 1.144 297 N CA 0.167 53.223 53.050 0.011 0.000 0.837 297 N CB 0.575 39.068 38.487 0.009 0.000 1.069 297 N HN 0.097 nan 8.380 nan 0.000 0.487 298 L N -0.790 120.441 121.223 0.012 0.000 3.865 298 L HA -0.246 4.049 4.340 -0.075 0.000 0.408 298 L C 0.383 177.254 176.870 0.001 0.000 1.209 298 L CA 0.877 55.721 54.840 0.007 0.000 0.940 298 L CB -1.156 40.903 42.059 -0.001 0.000 1.971 298 L HN 0.203 nan 8.230 nan 0.000 0.899 299 K N 0.967 121.373 120.400 0.011 0.000 2.172 299 K HA 0.404 4.679 4.320 -0.075 0.000 0.276 299 K C -0.122 176.487 176.600 0.014 0.000 1.013 299 K CA -0.871 55.420 56.287 0.007 0.000 0.913 299 K CB 1.227 33.737 32.500 0.016 0.000 1.055 299 K HN 0.049 nan 8.250 nan 0.000 0.461 300 L N 4.474 125.695 121.223 -0.004 0.000 2.410 300 L HA 0.039 4.334 4.340 -0.075 0.000 0.273 300 L C 0.780 177.668 176.870 0.030 0.000 1.144 300 L CA 1.027 55.866 54.840 -0.001 0.000 0.863 300 L CB 0.479 42.510 42.059 -0.046 0.000 1.140 300 L HN 0.763 nan 8.230 nan 0.000 0.463 301 E N 3.447 123.671 120.200 0.041 0.000 2.434 301 E HA 0.382 4.687 4.350 -0.075 0.000 0.207 301 E C 0.524 177.129 176.600 0.008 0.000 0.929 301 E CA 0.408 56.863 56.400 0.092 0.000 1.001 301 E CB 0.973 30.785 29.700 0.187 0.000 1.016 301 E HN 0.804 nan 8.360 nan 0.000 0.502 302 G N 1.071 109.771 108.800 -0.166 0.000 2.315 302 G HA2 0.403 4.318 3.960 -0.075 0.000 0.294 302 G HA3 0.403 4.318 3.960 -0.075 0.000 0.294 302 G C -1.873 172.806 174.900 -0.369 0.000 1.300 302 G CA -0.992 43.854 45.100 -0.424 0.000 0.843 302 G HN 0.002 nan 8.290 nan 0.000 0.527 303 I N 0.106 120.405 120.570 -0.451 0.000 2.499 303 I HA 0.482 4.608 4.170 -0.075 0.000 0.288 303 I C -1.064 174.839 176.117 -0.357 0.000 1.048 303 I CA -0.793 60.325 61.300 -0.304 0.000 1.062 303 I CB 2.150 40.061 38.000 -0.148 0.000 1.238 303 I HN 0.404 nan 8.210 nan 0.000 0.426 304 L N 5.882 126.913 121.223 -0.319 0.000 2.294 304 L HA 0.559 4.854 4.340 -0.075 0.000 0.283 304 L C -0.181 176.563 176.870 -0.210 0.000 1.015 304 L CA 0.413 55.118 54.840 -0.224 0.000 0.831 304 L CB 1.421 43.376 42.059 -0.173 0.000 1.217 304 L HN 0.619 nan 8.230 nan 0.000 0.420 305 S N 3.513 119.125 115.700 -0.147 0.000 2.681 305 S HA 0.505 4.930 4.470 -0.075 0.000 0.299 305 S C 1.207 175.764 174.600 -0.070 0.000 1.113 305 S CA -0.744 57.383 58.200 -0.120 0.000 1.013 305 S CB 0.972 64.123 63.200 -0.083 0.000 1.076 305 S HN 0.728 nan 8.310 nan 0.000 0.534 306 L N 2.035 123.229 121.223 -0.047 0.000 2.056 306 L HA -0.059 4.236 4.340 -0.075 0.000 0.207 306 L C 2.801 179.678 176.870 0.012 0.000 1.078 306 L CA 1.622 56.450 54.840 -0.019 0.000 0.749 306 L CB -1.113 40.961 42.059 0.026 0.000 0.901 306 L HN 0.858 nan 8.230 nan 0.000 0.433 307 A N 0.329 123.164 122.820 0.025 0.000 1.859 307 A HA -0.286 3.989 4.320 -0.075 0.000 0.217 307 A C 1.896 179.526 177.584 0.076 0.000 1.198 307 A CA 2.175 54.244 52.037 0.053 0.000 0.629 307 A CB -0.739 18.294 19.000 0.055 0.000 0.830 307 A HN 0.372 nan 8.150 nan 0.000 0.446 308 D N -0.173 120.264 120.400 0.060 0.000 2.192 308 D HA -0.218 4.377 4.640 -0.075 0.000 0.189 308 D C 1.768 178.141 176.300 0.122 0.000 1.007 308 D CA 1.900 55.950 54.000 0.082 0.000 0.859 308 D CB -0.436 40.379 40.800 0.025 0.000 0.936 308 D HN 0.536 nan 8.370 nan 0.000 0.447 309 I N 0.083 120.696 120.570 0.072 0.000 2.286 309 I HA -0.203 3.923 4.170 -0.075 0.000 0.245 309 I C 2.345 178.564 176.117 0.170 0.000 1.104 309 I CA 0.322 61.683 61.300 0.101 0.000 1.397 309 I CB -0.016 37.962 38.000 -0.036 0.000 1.072 309 I HN 0.037 nan 8.210 nan 0.000 0.417 310 L N 0.841 122.134 121.223 0.116 0.000 2.017 310 L HA -0.204 4.091 4.340 -0.075 0.000 0.208 310 L C 2.246 179.187 176.870 0.118 0.000 1.073 310 L CA 1.899 56.805 54.840 0.111 0.000 0.745 310 L CB -1.529 40.571 42.059 0.068 0.000 0.894 310 L HN 0.318 nan 8.230 nan 0.000 0.432 311 N N -1.071 117.722 118.700 0.156 0.000 2.149 311 N HA -0.263 4.432 4.740 -0.075 0.000 0.188 311 N C 1.844 177.528 175.510 0.290 0.000 1.019 311 N CA 1.236 54.427 53.050 0.235 0.000 0.857 311 N CB -0.563 38.097 38.487 0.288 0.000 0.997 311 N HN 0.406 nan 8.380 nan 0.000 0.426 312 Y N 1.841 122.234 120.300 0.155 0.000 2.333 312 Y HA -0.071 4.434 4.550 -0.075 0.000 0.290 312 Y C 2.162 178.142 175.900 0.133 0.000 1.144 312 Y CA 1.050 59.239 58.100 0.148 0.000 1.228 312 Y CB 0.070 38.608 38.460 0.129 0.000 0.985 312 Y HN 0.097 nan 8.280 nan 0.000 0.542 313 I N -1.638 119.023 120.570 0.152 0.000 3.081 313 I HA 0.013 4.138 4.170 -0.075 0.000 0.274 313 I C 1.927 178.040 176.117 -0.007 0.000 1.178 313 I CA 0.920 62.260 61.300 0.067 0.000 1.460 313 I CB -0.679 37.415 38.000 0.158 0.000 1.137 313 I HN 0.230 nan 8.210 nan 0.000 0.443 314 I N -0.503 120.041 120.570 -0.043 0.000 2.617 314 I HA 0.039 4.164 4.170 -0.075 0.000 0.256 314 I C 0.567 176.537 176.117 -0.245 0.000 1.167 314 I CA 0.519 61.714 61.300 -0.174 0.000 1.469 314 I CB -0.587 37.242 38.000 -0.285 0.000 1.098 314 I HN -0.028 nan 8.210 nan 0.000 0.436 315 Y N 2.443 122.729 120.300 -0.024 0.000 2.301 315 Y HA 0.436 4.941 4.550 -0.075 0.000 0.325 315 Y C 1.065 176.918 175.900 -0.078 0.000 1.203 315 Y CA -0.220 57.856 58.100 -0.040 0.000 1.255 315 Y CB 0.503 38.947 38.460 -0.027 0.000 1.232 315 Y HN 0.180 nan 8.280 nan 0.000 0.501 316 D N 1.603 122.078 120.400 0.124 0.000 2.382 316 D HA 0.505 5.100 4.640 -0.075 0.000 0.245 316 D C 0.227 176.528 176.300 0.002 0.000 1.120 316 D CA 0.077 54.097 54.000 0.033 0.000 0.890 316 D CB 0.486 41.307 40.800 0.035 0.000 1.201 316 D HN 0.712 nan 8.370 nan 0.000 0.433 329 N N 1.729 120.292 118.700 -0.228 0.000 2.731 329 N HA 0.246 4.941 4.740 -0.075 0.000 0.362 329 N C -0.931 174.254 175.510 -0.541 0.000 0.685 329 N CA -0.225 52.472 53.050 -0.587 0.000 1.685 329 N CB 0.651 38.765 38.487 -0.621 0.000 1.054 329 N HN 0.129 nan 8.380 nan 0.000 1.731 330 F N 1.440 121.421 119.950 0.051 0.000 2.591 330 F HA 0.407 4.891 4.527 -0.071 0.000 0.309 330 F C -0.643 175.185 175.800 0.047 0.000 1.098 330 F CA -0.770 57.258 58.000 0.047 0.000 0.937 330 F CB 2.353 41.372 39.000 0.031 0.000 1.250 330 F HN -0.084 nan 8.300 nan 0.000 0.447 331 E N 1.547 121.923 120.200 0.294 0.000 2.175 331 E HA 0.442 4.747 4.350 -0.075 0.000 0.278 331 E C -0.881 175.793 176.600 0.124 0.000 0.969 331 E CA -0.412 56.090 56.400 0.170 0.000 0.796 331 E CB 1.573 31.363 29.700 0.150 0.000 1.104 331 E HN 0.628 nan 8.360 nan 0.000 0.395 332 S N 1.601 117.359 115.700 0.096 0.000 2.603 332 S HA 0.298 4.723 4.470 -0.075 0.000 0.268 332 S C -0.121 174.513 174.600 0.056 0.000 1.317 332 S CA -0.448 57.794 58.200 0.070 0.000 1.012 332 S CB 1.271 64.510 63.200 0.066 0.000 0.926 332 S HN 0.703 nan 8.310 nan 0.000 0.539 333 A N 1.684 124.531 122.820 0.045 0.000 2.615 333 A HA 0.198 4.473 4.320 -0.075 0.000 0.240 333 A C 0.222 177.827 177.584 0.036 0.000 1.003 333 A CA 0.169 52.230 52.037 0.040 0.000 0.778 333 A CB -0.349 18.677 19.000 0.044 0.000 0.907 333 A HN 0.574 nan 8.150 nan 0.000 0.507 334 V N 0.000 119.933 119.914 0.031 0.000 2.409 334 V HA 0.000 4.075 4.120 -0.075 0.000 0.244 334 V CA 0.000 62.306 62.300 0.011 0.000 1.235 334 V CB 0.000 31.835 31.823 0.021 0.000 1.184 334 V HN 0.000 nan 8.190 nan 0.000 0.556