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 1khr_1_F DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREVI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.353 176.300 0.088 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 G N 3.614 112.466 108.800 0.088 0.000 2.582 2 G HA2 -0.002 3.959 3.960 0.002 0.000 0.222 2 G HA3 -0.002 3.959 3.960 0.002 0.000 0.222 2 G C -3.239 171.766 174.900 0.174 0.000 1.311 2 G CA -0.498 44.670 45.100 0.113 0.000 0.915 2 G HN 0.595 nan 8.290 nan 0.000 0.528 3 P HA 0.450 nan 4.420 nan 0.000 0.306 3 P C -0.723 176.784 177.300 0.344 0.000 1.309 3 P CA -0.837 62.449 63.100 0.309 0.000 0.759 3 P CB 0.638 32.568 31.700 0.382 0.000 1.314 4 N N 1.069 119.945 118.700 0.294 0.000 2.462 4 N HA 0.142 4.883 4.740 0.002 0.000 0.242 4 N C -1.725 173.882 175.510 0.162 0.000 1.010 4 N CA -1.957 51.204 53.050 0.185 0.000 0.939 4 N CB 0.862 39.432 38.487 0.137 0.000 1.127 4 N HN 0.167 nan 8.380 nan 0.000 0.509 5 P HA -0.045 nan 4.420 nan 0.000 0.239 5 P C 0.832 177.923 177.300 -0.349 0.000 1.184 5 P CA 0.572 63.243 63.100 -0.714 0.000 0.760 5 P CB 0.394 31.401 31.700 -1.154 0.000 0.884 6 M N -1.032 118.508 119.600 -0.099 0.000 2.371 6 M HA 0.171 4.652 4.480 0.002 0.000 0.246 6 M C 0.576 176.901 176.300 0.042 0.000 1.103 6 M CA -0.141 55.134 55.300 -0.042 0.000 1.010 6 M CB -0.344 32.238 32.600 -0.030 0.000 1.457 6 M HN -0.154 nan 8.290 nan 0.000 0.486 7 K N 0.389 120.872 120.400 0.137 0.000 2.227 7 K HA 0.249 4.570 4.320 0.002 0.000 0.280 7 K C 1.145 177.799 176.600 0.090 0.000 1.041 7 K CA -0.192 56.172 56.287 0.129 0.000 0.905 7 K CB 1.610 34.196 32.500 0.143 0.000 1.068 7 K HN 0.070 nan 8.250 nan 0.000 0.470 8 M N 2.093 121.677 119.600 -0.026 0.000 2.082 8 M HA -0.177 4.304 4.480 0.002 0.000 0.258 8 M C -0.231 175.747 176.300 -0.536 0.000 1.069 8 M CA 1.929 57.070 55.300 -0.265 0.000 1.102 8 M CB 0.162 32.577 32.600 -0.308 0.000 1.336 8 M HN 0.533 nan 8.290 nan 0.000 0.404 9 Y N -0.597 119.700 120.300 -0.006 0.000 2.686 9 Y HA 0.255 4.806 4.550 0.002 0.000 0.331 9 Y C -1.632 174.201 175.900 -0.112 0.000 0.996 9 Y CA -2.154 55.903 58.100 -0.073 0.000 1.293 9 Y CB 0.078 38.516 38.460 -0.037 0.000 1.092 9 Y HN 0.154 nan 8.280 nan 0.000 0.524 10 P HA -0.162 nan 4.420 nan 0.000 0.215 10 P C 0.201 177.453 177.300 -0.081 0.000 1.153 10 P CA 1.322 64.306 63.100 -0.193 0.000 0.853 10 P CB 0.728 32.006 31.700 -0.703 0.000 0.788 11 I N 0.687 121.201 120.570 -0.094 0.000 2.352 11 I HA 0.191 4.362 4.170 0.002 0.000 0.290 11 I C 1.076 177.186 176.117 -0.011 0.000 1.036 11 I CA -0.519 60.751 61.300 -0.050 0.000 1.336 11 I CB 0.381 38.337 38.000 -0.074 0.000 1.407 11 I HN -0.081 nan 8.210 nan 0.000 0.497 12 E N 4.713 124.909 120.200 -0.005 0.000 2.529 12 E HA 0.300 4.651 4.350 0.002 0.000 0.259 12 E C 1.309 177.896 176.600 -0.021 0.000 0.966 12 E CA 0.241 56.639 56.400 -0.004 0.000 0.937 12 E CB -0.057 29.643 29.700 -0.001 0.000 0.923 12 E HN 1.144 nan 8.360 nan 0.000 0.468 13 G N 1.647 110.426 108.800 -0.034 0.000 2.203 13 G HA2 -0.277 3.684 3.960 0.002 0.000 0.263 13 G HA3 -0.277 3.684 3.960 0.002 0.000 0.263 13 G C 0.296 175.157 174.900 -0.065 0.000 1.012 13 G CA 0.588 45.656 45.100 -0.053 0.000 0.749 13 G HN 1.063 nan 8.290 nan 0.000 0.512 14 N N -0.396 118.265 118.700 -0.065 0.000 2.296 14 N HA 0.459 5.200 4.740 0.002 0.000 0.294 14 N C 0.549 176.011 175.510 -0.079 0.000 1.033 14 N CA -0.799 52.219 53.050 -0.054 0.000 0.839 14 N CB 1.120 39.592 38.487 -0.025 0.000 1.395 14 N HN 0.139 nan 8.380 nan 0.000 0.479 15 K N 1.334 121.677 120.400 -0.096 0.000 2.469 15 K HA 0.146 4.467 4.320 0.002 0.000 0.204 15 K C 0.561 177.254 176.600 0.155 0.000 1.047 15 K CA -0.128 56.066 56.287 -0.156 0.000 1.072 15 K CB 0.628 32.915 32.500 -0.354 0.000 0.863 15 K HN 0.380 nan 8.250 nan 0.000 0.530 16 S N 0.448 116.215 115.700 0.112 0.000 2.384 16 S HA 0.076 4.547 4.470 0.002 0.000 0.217 16 S C 0.755 175.422 174.600 0.111 0.000 1.041 16 S CA 0.152 58.411 58.200 0.098 0.000 0.948 16 S CB 0.397 63.614 63.200 0.029 0.000 0.872 16 S HN -0.026 nan 8.310 nan 0.000 0.512 17 V N 4.444 124.407 119.914 0.081 0.000 2.479 17 V HA 0.276 4.397 4.120 0.002 0.000 0.281 17 V C -0.092 176.020 176.094 0.031 0.000 1.031 17 V CA 0.102 62.434 62.300 0.053 0.000 1.038 17 V CB 0.555 32.341 31.823 -0.062 0.000 0.981 17 V HN 0.569 nan 8.190 nan 0.000 0.478 18 Q N 5.192 125.009 119.800 0.028 0.000 2.397 18 Q HA 0.515 4.856 4.340 0.002 0.000 0.275 18 Q C -1.367 174.642 176.000 0.016 0.000 1.090 18 Q CA -0.801 54.937 55.803 -0.109 0.000 0.809 18 Q CB 2.122 30.777 28.738 -0.139 0.000 1.362 18 Q HN 0.511 nan 8.270 nan 0.000 0.431 19 F N 2.257 122.169 119.950 -0.064 0.000 2.424 19 F HA 0.236 4.764 4.527 0.001 0.000 0.356 19 F C 1.532 177.278 175.800 -0.091 0.000 1.110 19 F CA -0.781 57.186 58.000 -0.056 0.000 1.161 19 F CB 0.926 39.869 39.000 -0.095 0.000 1.115 19 F HN 0.576 nan 8.300 nan 0.000 0.507 20 I N 2.986 123.624 120.570 0.115 0.000 2.179 20 I HA -0.300 3.871 4.170 0.002 0.000 0.242 20 I C 2.511 178.630 176.117 0.003 0.000 1.088 20 I CA 1.256 62.561 61.300 0.009 0.000 1.357 20 I CB -0.370 37.575 38.000 -0.091 0.000 1.051 20 I HN 0.659 nan 8.210 nan 0.000 0.409 21 K N 0.841 121.210 120.400 -0.052 0.000 2.032 21 K HA -0.224 4.097 4.320 0.002 0.000 0.218 21 K C -0.318 176.254 176.600 -0.046 0.000 1.054 21 K CA 2.401 58.642 56.287 -0.075 0.000 0.941 21 K CB -1.166 31.239 32.500 -0.158 0.000 0.720 21 K HN 0.176 nan 8.250 nan 0.000 0.449 22 P HA -0.179 nan 4.420 nan 0.000 0.216 22 P C 1.245 178.536 177.300 -0.015 0.000 1.154 22 P CA 1.515 64.600 63.100 -0.025 0.000 0.865 22 P CB -0.048 31.645 31.700 -0.011 0.000 0.789 23 I N -1.789 118.776 120.570 -0.008 0.000 2.353 23 I HA -0.135 4.036 4.170 0.002 0.000 0.248 23 I C 1.927 178.048 176.117 0.007 0.000 1.119 23 I CA 1.180 62.480 61.300 0.000 0.000 1.417 23 I CB -0.471 37.535 38.000 0.011 0.000 1.078 23 I HN -0.129 nan 8.210 nan 0.000 0.421 24 L N 0.743 121.976 121.223 0.016 0.000 2.607 24 L HA 0.055 4.396 4.340 0.002 0.000 0.228 24 L C 2.048 178.918 176.870 0.000 0.000 1.123 24 L CA 0.216 55.065 54.840 0.014 0.000 0.890 24 L CB -0.444 41.638 42.059 0.040 0.000 1.103 24 L HN 0.356 nan 8.230 nan 0.000 0.468 25 E N 1.464 121.659 120.200 -0.009 0.000 2.478 25 E HA -0.139 4.212 4.350 0.002 0.000 0.194 25 E C 1.547 178.139 176.600 -0.013 0.000 1.045 25 E CA 0.220 56.611 56.400 -0.014 0.000 0.868 25 E CB 0.103 29.790 29.700 -0.023 0.000 0.885 25 E HN 0.532 nan 8.360 nan 0.000 0.505 26 K N 0.584 120.977 120.400 -0.012 0.000 2.366 26 K HA 0.112 4.433 4.320 0.002 0.000 0.198 26 K C 0.964 177.554 176.600 -0.017 0.000 1.044 26 K CA 0.237 56.516 56.287 -0.012 0.000 0.973 26 K CB 0.002 32.497 32.500 -0.009 0.000 0.767 26 K HN 0.056 nan 8.250 nan 0.000 0.475 27 L N 1.185 122.397 121.223 -0.018 0.000 2.482 27 L HA 0.209 4.549 4.340 0.002 0.000 0.242 27 L C 0.245 177.097 176.870 -0.031 0.000 1.210 27 L CA -0.511 54.312 54.840 -0.028 0.000 0.819 27 L CB 0.619 42.664 42.059 -0.022 0.000 1.203 27 L HN 0.231 nan 8.230 nan 0.000 0.495 28 E N 0.339 120.505 120.200 -0.056 0.000 2.238 28 E HA 0.173 4.524 4.350 0.002 0.000 0.267 28 E C -0.885 175.675 176.600 -0.067 0.000 0.887 28 E CA -0.600 55.765 56.400 -0.058 0.000 0.769 28 E CB 1.114 30.771 29.700 -0.071 0.000 1.187 28 E HN 0.558 nan 8.360 nan 0.000 0.416 29 N N 1.181 119.871 118.700 -0.015 0.000 2.783 29 N HA -0.132 4.609 4.740 0.002 0.000 0.247 29 N C -1.727 173.862 175.510 0.132 0.000 1.089 29 N CA 0.800 53.874 53.050 0.041 0.000 0.690 29 N CB -0.913 37.581 38.487 0.013 0.000 0.991 29 N HN 0.212 nan 8.380 nan 0.000 0.552 30 V N 0.022 119.980 119.914 0.072 0.000 2.851 30 V HA 0.431 4.552 4.120 0.002 0.000 0.307 30 V C -0.236 175.871 176.094 0.023 0.000 1.129 30 V CA -0.709 61.630 62.300 0.066 0.000 0.932 30 V CB 2.701 34.564 31.823 0.067 0.000 1.024 30 V HN 0.113 nan 8.190 nan 0.000 0.426 31 E N 2.398 122.603 120.200 0.009 0.000 2.265 31 E HA 0.672 5.023 4.350 0.002 0.000 0.262 31 E C -1.765 174.822 176.600 -0.022 0.000 0.889 31 E CA -0.337 56.058 56.400 -0.009 0.000 0.789 31 E CB 2.415 32.109 29.700 -0.009 0.000 1.221 31 E HN 0.462 nan 8.360 nan 0.000 0.414 32 V N 2.292 122.185 119.914 -0.034 0.000 2.540 32 V HA 0.522 4.643 4.120 0.002 0.000 0.302 32 V C 0.634 176.674 176.094 -0.091 0.000 1.035 32 V CA -0.869 61.398 62.300 -0.055 0.000 0.873 32 V CB 1.871 33.669 31.823 -0.042 0.000 0.992 32 V HN 0.752 nan 8.190 nan 0.000 0.428 33 G N 2.251 110.984 108.800 -0.112 0.000 2.527 33 G HA2 0.316 4.277 3.960 0.002 0.000 0.248 33 G HA3 0.316 4.277 3.960 0.002 0.000 0.248 33 G C 0.775 175.538 174.900 -0.230 0.000 1.231 33 G CA -0.193 44.822 45.100 -0.142 0.000 0.838 33 G HN 0.768 nan 8.290 nan 0.000 0.570 34 E N 1.139 121.173 120.200 -0.278 0.000 2.026 34 E HA -0.251 4.100 4.350 0.002 0.000 0.206 34 E C 1.620 177.717 176.600 -0.838 0.000 1.028 34 E CA 1.786 57.881 56.400 -0.508 0.000 0.845 34 E CB -0.477 28.944 29.700 -0.465 0.000 0.772 34 E HN 0.699 nan 8.360 nan 0.000 0.462 35 Y N 1.596 121.425 120.300 -0.784 0.000 2.490 35 Y HA 0.131 4.682 4.550 0.001 0.000 0.281 35 Y C 0.827 176.486 175.900 -0.400 0.000 1.174 35 Y CA -0.093 57.482 58.100 -0.875 0.000 1.295 35 Y CB 0.173 38.032 38.460 -1.001 0.000 1.062 35 Y HN -0.194 nan 8.280 nan 0.000 0.522 36 S N 1.390 116.979 115.700 -0.184 0.000 2.546 36 S HA 0.065 4.536 4.470 0.002 0.000 0.290 36 S C -0.477 174.242 174.600 0.199 0.000 1.290 36 S CA -0.213 57.995 58.200 0.013 0.000 1.069 36 S CB -0.386 62.757 63.200 -0.097 0.000 0.846 36 S HN 0.444 nan 8.310 nan 0.000 0.495 37 Y N 0.934 121.309 120.300 0.124 0.000 2.602 37 Y HA 0.752 5.303 4.550 0.002 0.000 0.342 37 Y C -1.164 174.747 175.900 0.018 0.000 1.029 37 Y CA -1.762 56.425 58.100 0.145 0.000 1.080 37 Y CB 0.995 39.550 38.460 0.158 0.000 1.284 37 Y HN 0.540 nan 8.280 nan 0.000 0.485 38 Y N 1.975 122.133 120.300 -0.237 0.000 2.338 38 Y HA 0.376 4.927 4.550 0.001 0.000 0.333 38 Y C -1.243 174.629 175.900 -0.047 0.000 0.968 38 Y CA -1.524 56.354 58.100 -0.370 0.000 1.123 38 Y CB 1.478 39.648 38.460 -0.484 0.000 1.165 38 Y HN 0.826 nan 8.280 nan 0.000 0.452 39 D N 4.450 124.495 120.400 -0.591 0.000 2.453 39 D HA 0.088 4.729 4.640 0.002 0.000 0.223 39 D C -0.213 175.652 176.300 -0.724 0.000 1.183 39 D CA 0.386 54.176 54.000 -0.350 0.000 0.933 39 D CB 0.480 41.221 40.800 -0.098 0.000 1.038 39 D HN 0.505 nan 8.370 nan 0.000 0.513 40 S N 3.167 118.541 115.700 -0.542 0.000 2.558 40 S HA -0.101 4.370 4.470 0.002 0.000 0.293 40 S C 1.329 175.856 174.600 -0.122 0.000 1.292 40 S CA -0.012 58.020 58.200 -0.279 0.000 1.063 40 S CB 0.724 63.992 63.200 0.114 0.000 0.831 40 S HN 0.562 nan 8.310 nan 0.000 0.499 41 K N 3.742 124.138 120.400 -0.007 0.000 2.137 41 K HA 0.160 4.481 4.320 0.002 0.000 0.202 41 K C 0.704 177.334 176.600 0.051 0.000 1.052 41 K CA 1.151 57.456 56.287 0.029 0.000 0.961 41 K CB 0.121 32.670 32.500 0.080 0.000 0.741 41 K HN 0.591 nan 8.250 nan 0.000 0.452 42 N N -1.060 117.690 118.700 0.084 0.000 2.390 42 N HA 0.157 4.898 4.740 0.002 0.000 0.259 42 N C -0.340 175.218 175.510 0.080 0.000 1.395 42 N CA 0.640 53.731 53.050 0.068 0.000 0.852 42 N CB 1.571 40.096 38.487 0.062 0.000 1.371 42 N HN 0.402 nan 8.380 nan 0.000 0.491 43 G N 1.236 110.098 108.800 0.103 0.000 2.225 43 G HA2 -0.294 3.667 3.960 0.002 0.000 0.254 43 G HA3 -0.294 3.667 3.960 0.002 0.000 0.254 43 G C 0.133 175.128 174.900 0.158 0.000 0.988 43 G CA 0.507 45.677 45.100 0.116 0.000 0.625 43 G HN 0.488 nan 8.290 nan 0.000 0.527 44 E N 1.972 122.270 120.200 0.163 0.000 2.418 44 E HA 0.381 4.732 4.350 0.002 0.000 0.261 44 E C 0.488 177.221 176.600 0.222 0.000 1.070 44 E CA 0.660 57.155 56.400 0.159 0.000 0.931 44 E CB 0.323 30.101 29.700 0.130 0.000 0.954 44 E HN 0.640 nan 8.360 nan 0.000 0.439 45 T N 0.008 114.652 114.554 0.151 0.000 2.918 45 T HA 0.211 4.562 4.350 0.002 0.000 0.283 45 T C 0.756 175.494 174.700 0.063 0.000 1.001 45 T CA -0.788 61.399 62.100 0.145 0.000 1.041 45 T CB 0.527 69.448 68.868 0.089 0.000 1.028 45 T HN 0.439 nan 8.240 nan 0.000 0.511 46 F N 2.138 121.956 119.950 -0.219 0.000 2.161 46 F HA -0.123 4.405 4.527 0.001 0.000 0.300 46 F C 2.217 177.840 175.800 -0.294 0.000 1.089 46 F CA 1.872 59.577 58.000 -0.490 0.000 1.282 46 F CB -0.546 38.139 39.000 -0.526 0.000 1.010 46 F HN 0.800 nan 8.300 nan 0.000 0.485 47 D N -0.300 119.998 120.400 -0.169 0.000 2.271 47 D HA -0.228 4.413 4.640 0.002 0.000 0.207 47 D C 1.454 177.595 176.300 -0.265 0.000 0.983 47 D CA 0.979 54.848 54.000 -0.218 0.000 0.878 47 D CB -0.589 40.155 40.800 -0.093 0.000 0.920 47 D HN 0.314 nan 8.370 nan 0.000 0.479 48 K N -0.141 120.117 120.400 -0.237 0.000 2.432 48 K HA 0.009 4.330 4.320 0.002 0.000 0.196 48 K C 1.681 178.109 176.600 -0.287 0.000 1.038 48 K CA 0.324 56.490 56.287 -0.201 0.000 0.986 48 K CB 0.216 32.652 32.500 -0.108 0.000 0.782 48 K HN 0.275 nan 8.250 nan 0.000 0.485 49 Q N 0.124 119.636 119.800 -0.479 0.000 2.360 49 Q HA 0.176 4.517 4.340 0.002 0.000 0.202 49 Q C 0.474 176.151 176.000 -0.538 0.000 0.915 49 Q CA 0.233 55.719 55.803 -0.529 0.000 0.943 49 Q CB 0.374 28.668 28.738 -0.741 0.000 1.064 49 Q HN 0.280 nan 8.270 nan 0.000 0.511 50 I N 2.183 122.443 120.570 -0.517 0.000 2.306 50 I HA 0.187 4.358 4.170 0.002 0.000 0.288 50 I C -0.302 175.617 176.117 -0.331 0.000 1.036 50 I CA -0.289 60.770 61.300 -0.401 0.000 1.221 50 I CB 0.517 38.312 38.000 -0.342 0.000 1.385 50 I HN -0.160 nan 8.210 nan 0.000 0.472 51 L N 6.040 127.049 121.223 -0.357 0.000 2.375 51 L HA 0.442 4.783 4.340 0.002 0.000 0.268 51 L C -0.138 176.454 176.870 -0.465 0.000 1.058 51 L CA -0.945 53.577 54.840 -0.530 0.000 0.803 51 L CB 0.221 41.817 42.059 -0.772 0.000 1.212 51 L HN 0.522 nan 8.230 nan 0.000 0.451 52 Y N -0.600 119.552 120.300 -0.246 0.000 3.225 52 Y HA -0.302 4.249 4.550 0.001 0.000 0.211 52 Y C 0.406 175.862 175.900 -0.740 0.000 1.223 52 Y CA 0.294 58.092 58.100 -0.503 0.000 1.284 52 Y CB -2.072 36.239 38.460 -0.248 0.000 1.367 52 Y HN 0.570 nan 8.280 nan 0.000 0.566 53 H N 0.542 119.218 119.070 -0.657 0.000 2.641 53 H HA 0.396 4.953 4.556 0.002 0.000 0.295 53 H C -0.652 174.403 175.328 -0.456 0.000 1.070 53 H CA -0.708 55.062 56.048 -0.464 0.000 1.257 53 H CB 0.360 29.972 29.762 -0.250 0.000 1.393 53 H HN 0.292 nan 8.280 nan 0.000 0.464 54 Y N 5.481 125.836 120.300 0.092 0.000 2.352 54 Y HA 0.195 4.746 4.550 0.002 0.000 0.339 54 Y C -1.624 174.225 175.900 -0.085 0.000 0.992 54 Y CA -2.569 55.515 58.100 -0.027 0.000 1.100 54 Y CB 1.511 39.982 38.460 0.018 0.000 1.192 54 Y HN 0.653 nan 8.280 nan 0.000 0.458 55 P HA -0.206 nan 4.420 nan 0.000 0.218 55 P C 1.554 178.865 177.300 0.018 0.000 1.148 55 P CA 1.298 64.370 63.100 -0.047 0.000 0.822 55 P CB 0.381 32.048 31.700 -0.055 0.000 0.784 56 I N -1.041 119.562 120.570 0.054 0.000 2.361 56 I HA -0.193 3.978 4.170 0.002 0.000 0.251 56 I C 1.732 177.884 176.117 0.058 0.000 1.133 56 I CA 1.253 62.579 61.300 0.044 0.000 1.413 56 I CB -0.177 37.841 38.000 0.030 0.000 1.073 56 I HN -0.160 nan 8.210 nan 0.000 0.424 57 L N 0.558 121.840 121.223 0.098 0.000 2.551 57 L HA -0.096 4.245 4.340 0.002 0.000 0.228 57 L C 1.111 178.024 176.870 0.071 0.000 1.153 57 L CA 0.739 55.634 54.840 0.092 0.000 0.851 57 L CB -0.809 41.328 42.059 0.130 0.000 0.959 57 L HN 0.457 nan 8.230 nan 0.000 0.451 58 N N 0.327 119.065 118.700 0.064 0.000 2.678 58 N HA -0.196 4.545 4.740 0.002 0.000 0.250 58 N C -0.302 175.248 175.510 0.067 0.000 1.136 58 N CA 1.051 54.132 53.050 0.052 0.000 0.757 58 N CB -0.832 37.675 38.487 0.034 0.000 1.135 58 N HN 0.589 nan 8.380 nan 0.000 0.565 59 D N -0.488 119.971 120.400 0.099 0.000 2.313 59 D HA 0.398 5.039 4.640 0.002 0.000 0.247 59 D C 0.082 176.465 176.300 0.138 0.000 1.094 59 D CA 0.151 54.201 54.000 0.083 0.000 0.925 59 D CB 0.938 41.767 40.800 0.048 0.000 1.188 59 D HN 0.268 nan 8.370 nan 0.000 0.430 60 K N -0.189 120.245 120.400 0.057 0.000 2.395 60 K HA 0.577 4.898 4.320 0.002 0.000 0.247 60 K C -1.131 175.445 176.600 -0.040 0.000 0.973 60 K CA -1.224 55.096 56.287 0.055 0.000 0.828 60 K CB 2.219 34.746 32.500 0.045 0.000 1.272 60 K HN 0.307 nan 8.250 nan 0.000 0.439 61 L N 1.523 122.723 121.223 -0.039 0.000 2.341 61 L HA 0.449 4.790 4.340 0.002 0.000 0.278 61 L C -1.543 175.309 176.870 -0.030 0.000 1.005 61 L CA -0.051 54.742 54.840 -0.078 0.000 0.818 61 L CB 1.054 43.034 42.059 -0.132 0.000 1.259 61 L HN 0.462 nan 8.230 nan 0.000 0.418 62 K N 6.712 127.089 120.400 -0.038 0.000 2.507 62 K HA 0.599 4.920 4.320 0.002 0.000 0.251 62 K C -1.486 175.087 176.600 -0.046 0.000 0.943 62 K CA -0.551 55.715 56.287 -0.034 0.000 0.794 62 K CB 2.478 34.958 32.500 -0.032 0.000 1.188 62 K HN 0.518 nan 8.250 nan 0.000 0.428 63 I N 1.520 122.060 120.570 -0.049 0.000 2.498 63 I HA 0.280 4.451 4.170 0.002 0.000 0.290 63 I C 0.714 176.771 176.117 -0.099 0.000 1.032 63 I CA -0.624 60.634 61.300 -0.069 0.000 1.073 63 I CB 2.116 40.088 38.000 -0.047 0.000 1.251 63 I HN 0.756 nan 8.210 nan 0.000 0.426 64 G N 5.004 113.718 108.800 -0.143 0.000 2.489 64 G HA2 0.352 4.313 3.960 0.002 0.000 0.271 64 G HA3 0.352 4.313 3.960 0.002 0.000 0.271 64 G C -0.405 174.389 174.900 -0.177 0.000 1.427 64 G CA -0.545 44.444 45.100 -0.185 0.000 1.057 64 G HN 0.552 nan 8.290 nan 0.000 0.532 65 K N -1.351 118.936 120.400 -0.188 0.000 2.098 65 K HA 0.465 4.786 4.320 0.002 0.000 0.258 65 K C -0.848 175.743 176.600 -0.015 0.000 0.973 65 K CA -0.644 55.561 56.287 -0.137 0.000 0.898 65 K CB 1.206 33.705 32.500 -0.001 0.000 1.057 65 K HN 0.307 nan 8.250 nan 0.000 0.447 66 F N -0.716 119.259 119.950 0.042 0.000 3.040 66 F HA -0.257 4.271 4.527 0.001 0.000 0.298 66 F C -0.302 175.537 175.800 0.065 0.000 0.948 66 F CA -0.206 57.869 58.000 0.124 0.000 1.022 66 F CB -1.678 37.426 39.000 0.174 0.000 1.023 66 F HN 0.423 nan 8.300 nan 0.000 0.742 67 C N 0.668 120.031 119.300 0.106 0.000 2.355 67 C HA 0.675 5.136 4.460 0.002 0.000 0.332 67 C C 0.734 175.740 174.990 0.025 0.000 1.255 67 C CA -0.518 58.523 59.018 0.040 0.000 1.792 67 C CB 1.540 29.241 27.740 -0.064 0.000 2.300 67 C HN 0.450 nan 8.230 nan 0.000 0.515 68 S N 2.795 118.506 115.700 0.019 0.000 2.438 68 S HA 0.582 5.053 4.470 0.002 0.000 0.316 68 S C -0.607 173.878 174.600 -0.190 0.000 1.084 68 S CA -0.209 57.866 58.200 -0.208 0.000 1.107 68 S CB 0.359 63.620 63.200 0.101 0.000 0.981 68 S HN 0.534 nan 8.310 nan 0.000 0.466 69 I N 2.995 123.264 120.570 -0.501 0.000 2.355 69 I HA 0.377 4.548 4.170 0.002 0.000 0.288 69 I C 0.985 177.014 176.117 -0.146 0.000 0.999 69 I CA -0.273 60.906 61.300 -0.202 0.000 1.163 69 I CB 1.389 39.262 38.000 -0.212 0.000 1.316 69 I HN 0.682 nan 8.210 nan 0.000 0.454 70 G N 7.360 116.167 108.800 0.012 0.000 2.614 70 G HA2 0.268 4.229 3.960 0.002 0.000 0.239 70 G HA3 0.268 4.229 3.960 0.002 0.000 0.239 70 G C -2.533 172.360 174.900 -0.012 0.000 1.240 70 G CA -0.793 44.318 45.100 0.018 0.000 0.842 70 G HN 0.331 nan 8.290 nan 0.000 0.584 71 P HA 0.179 nan 4.420 nan 0.000 0.271 71 P C 0.882 178.250 177.300 0.114 0.000 1.216 71 P CA 1.076 64.133 63.100 -0.072 0.000 0.776 71 P CB 1.218 32.864 31.700 -0.091 0.000 0.881 72 G N 1.349 110.300 108.800 0.251 0.000 2.217 72 G HA2 -0.235 3.726 3.960 0.002 0.000 0.246 72 G HA3 -0.235 3.726 3.960 0.002 0.000 0.246 72 G C 0.092 175.096 174.900 0.174 0.000 0.990 72 G CA -0.020 45.189 45.100 0.181 0.000 0.627 72 G HN 0.540 nan 8.290 nan 0.000 0.522 73 V N 1.816 121.882 119.914 0.253 0.000 2.644 73 V HA 0.396 4.517 4.120 0.002 0.000 0.305 73 V C 0.912 177.079 176.094 0.123 0.000 1.053 73 V CA 1.393 63.807 62.300 0.190 0.000 1.186 73 V CB 1.179 33.154 31.823 0.252 0.000 0.895 73 V HN 0.373 nan 8.190 nan 0.000 0.490 74 T N 6.495 121.064 114.554 0.026 0.000 2.841 74 T HA 0.623 4.974 4.350 0.002 0.000 0.283 74 T C -0.361 174.289 174.700 -0.084 0.000 1.000 74 T CA -0.309 61.752 62.100 -0.065 0.000 0.977 74 T CB 1.157 69.991 68.868 -0.057 0.000 0.979 74 T HN 0.402 nan 8.240 nan 0.000 0.446 75 I N 4.084 124.555 120.570 -0.164 0.000 2.382 75 I HA 0.437 4.608 4.170 0.002 0.000 0.286 75 I C -0.498 175.522 176.117 -0.162 0.000 1.002 75 I CA -0.707 60.502 61.300 -0.152 0.000 1.135 75 I CB 1.378 39.263 38.000 -0.192 0.000 1.288 75 I HN 0.446 nan 8.210 nan 0.000 0.448 76 I N 6.472 126.983 120.570 -0.098 0.000 2.336 76 I HA 0.350 4.521 4.170 0.002 0.000 0.292 76 I C 0.040 176.117 176.117 -0.067 0.000 0.991 76 I CA -0.534 60.740 61.300 -0.044 0.000 1.227 76 I CB 1.332 39.355 38.000 0.039 0.000 1.366 76 I HN 0.396 nan 8.210 nan 0.000 0.466 77 M N 4.100 123.654 119.600 -0.076 0.000 2.649 77 M HA 0.305 4.786 4.480 0.002 0.000 0.294 77 M C 1.295 177.575 176.300 -0.033 0.000 1.206 77 M CA -0.601 54.626 55.300 -0.122 0.000 0.928 77 M CB 0.472 32.918 32.600 -0.257 0.000 1.571 77 M HN 0.413 nan 8.290 nan 0.000 0.501 78 N N 0.781 119.462 118.700 -0.032 0.000 2.513 78 N HA -0.109 4.632 4.740 0.002 0.000 0.187 78 N C 1.269 176.794 175.510 0.025 0.000 1.056 78 N CA 1.147 54.197 53.050 0.001 0.000 0.907 78 N CB -0.175 38.322 38.487 0.017 0.000 0.954 78 N HN 0.898 nan 8.380 nan 0.000 0.445 79 G N 0.303 109.114 108.800 0.018 0.000 2.615 79 G HA2 -0.051 3.910 3.960 0.002 0.000 0.213 79 G HA3 -0.051 3.910 3.960 0.002 0.000 0.213 79 G C 1.194 176.135 174.900 0.068 0.000 1.135 79 G CA 0.781 45.940 45.100 0.098 0.000 0.772 79 G HN 0.397 nan 8.290 nan 0.000 0.542 80 A N -0.173 122.566 122.820 -0.136 0.000 2.431 80 A HA 0.301 4.622 4.320 0.002 0.000 0.239 80 A C 0.643 178.178 177.584 -0.081 0.000 1.230 80 A CA -0.475 51.353 52.037 -0.348 0.000 0.928 80 A CB 0.210 18.701 19.000 -0.849 0.000 1.006 80 A HN 0.210 nan 8.150 nan 0.000 0.520 81 N N 1.815 120.505 118.700 -0.015 0.000 2.468 81 N HA 0.085 4.826 4.740 0.002 0.000 0.265 81 N C -0.431 175.142 175.510 0.104 0.000 1.199 81 N CA 0.490 53.562 53.050 0.037 0.000 0.928 81 N CB 0.075 38.575 38.487 0.022 0.000 1.059 81 N HN 0.471 nan 8.380 nan 0.000 0.467 82 H N 0.828 119.865 119.070 -0.055 0.000 2.505 82 H HA 0.171 4.728 4.556 0.002 0.000 0.355 82 H C 0.501 175.819 175.328 -0.017 0.000 1.179 82 H CA -0.624 55.399 56.048 -0.041 0.000 1.343 82 H CB 1.769 31.505 29.762 -0.044 0.000 1.501 82 H HN 0.297 nan 8.280 nan 0.000 0.569 83 R N 2.558 123.099 120.500 0.068 0.000 2.389 83 R HA 0.062 4.403 4.340 0.002 0.000 0.295 83 R C 0.317 176.662 176.300 0.076 0.000 1.075 83 R CA -0.117 56.013 56.100 0.052 0.000 1.005 83 R CB 0.306 30.624 30.300 0.029 0.000 0.987 83 R HN 0.689 nan 8.270 nan 0.000 0.452 84 M N 3.131 122.766 119.600 0.057 0.000 2.809 84 M HA 0.189 4.670 4.480 0.002 0.000 0.388 84 M C -0.401 175.921 176.300 0.036 0.000 1.248 84 M CA -0.469 54.862 55.300 0.052 0.000 0.885 84 M CB 0.864 33.489 32.600 0.043 0.000 1.386 84 M HN 0.485 nan 8.290 nan 0.000 0.509 85 D N 0.401 120.820 120.400 0.033 0.000 2.349 85 D HA 0.199 4.840 4.640 0.002 0.000 0.215 85 D C 0.844 177.158 176.300 0.023 0.000 1.016 85 D CA 0.705 54.718 54.000 0.023 0.000 0.870 85 D CB 0.601 41.412 40.800 0.017 0.000 0.917 85 D HN 0.497 nan 8.370 nan 0.000 0.524 86 G N 0.381 109.203 108.800 0.035 0.000 3.354 86 G HA2 0.259 4.220 3.960 0.002 0.000 0.174 86 G HA3 0.259 4.220 3.960 0.002 0.000 0.174 86 G C -1.041 173.895 174.900 0.061 0.000 1.140 86 G CA -0.184 44.938 45.100 0.037 0.000 0.897 86 G HN 0.159 nan 8.290 nan 0.000 0.685 87 S N 0.291 116.045 115.700 0.090 0.000 2.528 87 S HA 0.364 4.835 4.470 0.002 0.000 0.277 87 S C 1.505 176.200 174.600 0.158 0.000 1.297 87 S CA 0.659 58.937 58.200 0.130 0.000 1.052 87 S CB 0.838 64.159 63.200 0.201 0.000 0.917 87 S HN 1.006 nan 8.310 nan 0.000 0.492 88 T N 2.921 117.563 114.554 0.147 0.000 3.194 88 T HA 0.090 4.441 4.350 0.002 0.000 0.251 88 T C 0.253 175.107 174.700 0.256 0.000 1.132 88 T CA -0.081 62.135 62.100 0.193 0.000 1.028 88 T CB -0.571 68.385 68.868 0.146 0.000 0.976 88 T HN 0.626 nan 8.240 nan 0.000 0.535 89 Y N 4.171 124.479 120.300 0.013 0.000 2.402 89 Y HA 0.345 4.896 4.550 0.001 0.000 0.333 89 Y C -2.234 173.552 175.900 -0.190 0.000 1.076 89 Y CA -3.014 54.981 58.100 -0.173 0.000 1.299 89 Y CB 1.123 39.251 38.460 -0.555 0.000 1.197 89 Y HN 0.060 nan 8.280 nan 0.000 0.517 90 P HA 0.064 nan 4.420 nan 0.000 0.231 90 P C 0.183 177.374 177.300 -0.182 0.000 1.811 90 P CA 0.236 63.123 63.100 -0.356 0.000 1.051 90 P CB -0.533 30.907 31.700 -0.433 0.000 1.951 91 F N 2.352 122.282 119.950 -0.032 0.000 2.065 91 F HA -0.314 4.214 4.527 0.001 0.000 0.298 91 F C 2.333 178.385 175.800 0.419 0.000 1.112 91 F CA 2.487 60.576 58.000 0.148 0.000 1.212 91 F CB -1.639 37.168 39.000 -0.322 0.000 0.975 91 F HN 0.244 nan 8.300 nan 0.000 0.476 92 N N 0.675 119.626 118.700 0.419 0.000 2.247 92 N HA -0.252 4.489 4.740 0.002 0.000 0.189 92 N C 1.495 177.102 175.510 0.161 0.000 1.009 92 N CA 1.372 54.602 53.050 0.301 0.000 0.872 92 N CB -0.826 37.755 38.487 0.158 0.000 0.980 92 N HN 0.294 nan 8.380 nan 0.000 0.436 93 L N -1.100 120.115 121.223 -0.014 0.000 2.265 93 L HA 0.052 4.393 4.340 0.002 0.000 0.215 93 L C 0.782 177.354 176.870 -0.496 0.000 1.117 93 L CA 1.369 55.986 54.840 -0.370 0.000 0.782 93 L CB -0.284 41.343 42.059 -0.720 0.000 0.914 93 L HN 0.216 nan 8.230 nan 0.000 0.441 94 F N -1.136 118.922 119.950 0.181 0.000 2.695 94 F HA 0.431 4.959 4.527 0.001 0.000 0.303 94 F C 1.814 177.652 175.800 0.062 0.000 1.091 94 F CA 0.216 58.295 58.000 0.131 0.000 1.300 94 F CB -0.809 38.301 39.000 0.183 0.000 1.071 94 F HN 0.111 nan 8.300 nan 0.000 0.578 95 G N 1.200 110.138 108.800 0.230 0.000 2.582 95 G HA2 -0.399 3.562 3.960 0.002 0.000 0.288 95 G HA3 -0.399 3.562 3.960 0.002 0.000 0.288 95 G C 0.640 175.567 174.900 0.046 0.000 1.247 95 G CA 0.286 45.466 45.100 0.133 0.000 0.972 95 G HN 0.427 nan 8.290 nan 0.000 0.557 96 N N 0.376 119.066 118.700 -0.018 0.000 2.693 96 N HA -0.227 4.514 4.740 0.002 0.000 0.249 96 N C 1.431 176.883 175.510 -0.096 0.000 1.119 96 N CA 2.337 55.329 53.050 -0.095 0.000 0.717 96 N CB -1.211 37.155 38.487 -0.201 0.000 1.071 96 N HN 2.445 nan 8.380 nan 0.000 0.555 97 G N -1.879 106.936 108.800 0.026 0.000 2.231 97 G HA2 -0.224 3.737 3.960 0.002 0.000 0.206 97 G HA3 -0.224 3.737 3.960 0.002 0.000 0.206 97 G C 0.202 175.308 174.900 0.343 0.000 0.996 97 G CA 0.193 45.364 45.100 0.118 0.000 0.645 97 G HN 0.297 nan 8.290 nan 0.000 0.498 98 W N 1.896 123.298 121.300 0.171 0.000 3.290 98 W HA 0.439 5.101 4.660 0.002 0.000 0.287 98 W C 1.694 178.337 176.519 0.207 0.000 1.288 98 W CA 0.718 58.237 57.345 0.290 0.000 1.725 98 W CB -0.026 29.663 29.460 0.380 0.000 1.103 98 W HN 0.502 nan 8.180 nan 0.000 0.670 99 E N 0.820 121.189 120.200 0.282 0.000 2.204 99 E HA -0.197 4.154 4.350 0.002 0.000 0.194 99 E C 1.795 178.423 176.600 0.047 0.000 0.989 99 E CA 1.328 57.814 56.400 0.143 0.000 0.824 99 E CB -0.618 29.127 29.700 0.075 0.000 0.756 99 E HN 0.281 nan 8.360 nan 0.000 0.477 100 K N 0.382 120.752 120.400 -0.049 0.000 2.519 100 K HA -0.092 4.229 4.320 0.002 0.000 0.196 100 K C 0.523 176.931 176.600 -0.321 0.000 1.041 100 K CA 1.008 57.173 56.287 -0.203 0.000 0.954 100 K CB -0.156 32.175 32.500 -0.281 0.000 0.774 100 K HN 0.266 nan 8.250 nan 0.000 0.480 101 H N 0.608 119.705 119.070 0.046 0.000 2.605 101 H HA 0.196 4.753 4.556 0.002 0.000 0.308 101 H C -0.214 175.124 175.328 0.017 0.000 1.080 101 H CA -0.434 55.617 56.048 0.005 0.000 1.119 101 H CB -0.336 29.400 29.762 -0.042 0.000 1.479 101 H HN 0.162 nan 8.280 nan 0.000 0.537 102 M N 3.299 122.937 119.600 0.063 0.000 2.239 102 M HA 0.120 4.601 4.480 0.002 0.000 0.348 102 M C -2.075 174.243 176.300 0.031 0.000 1.239 102 M CA -1.070 54.252 55.300 0.038 0.000 1.114 102 M CB 0.691 33.294 32.600 0.006 0.000 1.641 102 M HN 0.010 nan 8.290 nan 0.000 0.453 103 P HA 0.267 nan 4.420 nan 0.000 0.286 103 P C -1.523 175.781 177.300 0.006 0.000 1.261 103 P CA -0.503 62.608 63.100 0.017 0.000 0.821 103 P CB 0.680 32.388 31.700 0.012 0.000 1.013 104 K N 1.444 121.848 120.400 0.007 0.000 2.286 104 K HA 0.118 4.439 4.320 0.002 0.000 0.256 104 K C 1.455 178.058 176.600 0.005 0.000 0.999 104 K CA -0.600 55.689 56.287 0.004 0.000 0.908 104 K CB 0.320 32.823 32.500 0.005 0.000 0.981 104 K HN 0.381 nan 8.250 nan 0.000 0.500 105 L N 1.533 122.759 121.223 0.005 0.000 2.042 105 L HA -0.221 4.120 4.340 0.002 0.000 0.210 105 L C 1.751 178.628 176.870 0.013 0.000 1.076 105 L CA 1.768 56.614 54.840 0.010 0.000 0.749 105 L CB -0.559 41.506 42.059 0.010 0.000 0.893 105 L HN 0.820 nan 8.230 nan 0.000 0.432 106 D N -1.643 118.764 120.400 0.010 0.000 2.363 106 D HA -0.162 4.479 4.640 0.002 0.000 0.226 106 D C 1.629 177.936 176.300 0.011 0.000 1.020 106 D CA 0.482 54.489 54.000 0.011 0.000 0.892 106 D CB -0.070 40.735 40.800 0.009 0.000 0.900 106 D HN 0.355 nan 8.370 nan 0.000 0.531 107 Q N -0.430 119.377 119.800 0.012 0.000 2.319 107 Q HA 0.276 4.617 4.340 0.002 0.000 0.202 107 Q C 0.140 176.149 176.000 0.016 0.000 0.896 107 Q CA -0.065 55.746 55.803 0.013 0.000 0.942 107 Q CB 0.756 29.502 28.738 0.013 0.000 1.083 107 Q HN 0.311 nan 8.270 nan 0.000 0.510 108 L N 2.416 123.648 121.223 0.016 0.000 2.275 108 L HA 0.357 4.698 4.340 0.002 0.000 0.288 108 L C -2.236 174.647 176.870 0.021 0.000 1.046 108 L CA -2.196 52.656 54.840 0.019 0.000 0.805 108 L CB 0.932 43.003 42.059 0.021 0.000 1.193 108 L HN -0.168 nan 8.230 nan 0.000 0.426 109 P HA 0.165 nan 4.420 nan 0.000 0.265 109 P C -0.714 176.597 177.300 0.018 0.000 1.222 109 P CA 0.405 63.516 63.100 0.018 0.000 0.767 109 P CB 0.283 31.994 31.700 0.018 0.000 0.801 110 I N 2.806 123.385 120.570 0.015 0.000 2.382 110 I HA 0.293 4.464 4.170 0.002 0.000 0.286 110 I C 1.333 177.454 176.117 0.007 0.000 1.002 110 I CA -0.483 60.826 61.300 0.015 0.000 1.135 110 I CB 1.907 39.919 38.000 0.021 0.000 1.288 110 I HN 0.187 nan 8.210 nan 0.000 0.448 111 K N 4.638 125.038 120.400 0.001 0.000 2.393 111 K HA 0.590 4.911 4.320 0.002 0.000 0.193 111 K C 0.778 177.373 176.600 -0.008 0.000 1.026 111 K CA 0.577 56.861 56.287 -0.005 0.000 1.064 111 K CB 0.031 32.525 32.500 -0.010 0.000 0.833 111 K HN 1.072 nan 8.250 nan 0.000 0.521 112 G N -0.118 108.678 108.800 -0.007 0.000 2.362 112 G HA2 -0.010 3.951 3.960 0.002 0.000 0.517 112 G HA3 -0.010 3.951 3.960 0.002 0.000 0.517 112 G C -2.021 172.868 174.900 -0.018 0.000 1.256 112 G CA -0.295 44.800 45.100 -0.008 0.000 1.027 112 G HN 0.227 nan 8.290 nan 0.000 0.491 113 D N 0.543 120.931 120.400 -0.019 0.000 2.210 113 D HA 0.539 5.180 4.640 0.002 0.000 0.249 113 D C 0.165 176.439 176.300 -0.044 0.000 1.062 113 D CA 0.255 54.237 54.000 -0.030 0.000 0.891 113 D CB 1.399 42.189 40.800 -0.018 0.000 1.186 113 D HN 0.360 nan 8.370 nan 0.000 0.432 114 T N 1.834 116.347 114.554 -0.067 0.000 2.771 114 T HA 0.453 4.804 4.350 0.002 0.000 0.291 114 T C 0.392 175.056 174.700 -0.060 0.000 0.954 114 T CA -0.276 61.782 62.100 -0.070 0.000 1.045 114 T CB 0.322 69.130 68.868 -0.099 0.000 0.917 114 T HN 0.176 nan 8.240 nan 0.000 0.484 115 I N 4.432 124.971 120.570 -0.052 0.000 2.448 115 I HA 0.403 4.574 4.170 0.002 0.000 0.281 115 I C -0.557 175.523 176.117 -0.061 0.000 1.027 115 I CA -0.534 60.736 61.300 -0.051 0.000 1.111 115 I CB 1.316 39.291 38.000 -0.041 0.000 1.236 115 I HN 0.498 nan 8.210 nan 0.000 0.452 116 I N 5.665 126.193 120.570 -0.069 0.000 2.321 116 I HA 0.381 4.552 4.170 0.002 0.000 0.291 116 I C 1.184 177.229 176.117 -0.121 0.000 0.998 116 I CA -0.194 61.054 61.300 -0.086 0.000 1.227 116 I CB 1.388 39.345 38.000 -0.072 0.000 1.368 116 I HN 0.596 nan 8.210 nan 0.000 0.466 117 G N 6.148 114.856 108.800 -0.154 0.000 2.447 117 G HA2 0.108 4.069 3.960 0.002 0.000 0.269 117 G HA3 0.108 4.069 3.960 0.002 0.000 0.269 117 G C -0.038 174.659 174.900 -0.339 0.000 1.455 117 G CA -0.556 44.407 45.100 -0.228 0.000 1.061 117 G HN 0.684 nan 8.290 nan 0.000 0.545 118 N N -0.134 118.214 118.700 -0.587 0.000 2.492 118 N HA 0.237 4.978 4.740 0.002 0.000 0.289 118 N C -0.607 174.428 175.510 -0.792 0.000 1.133 118 N CA -0.349 52.199 53.050 -0.836 0.000 0.961 118 N CB 1.541 39.010 38.487 -1.697 0.000 1.186 118 N HN 0.499 nan 8.380 nan 0.000 0.493 119 D N -0.021 120.089 120.400 -0.483 0.000 2.708 119 D HA -0.159 4.482 4.640 0.002 0.000 0.236 119 D C -1.225 174.990 176.300 -0.141 0.000 1.146 119 D CA 0.517 54.404 54.000 -0.187 0.000 0.662 119 D CB -0.818 39.877 40.800 -0.175 0.000 1.059 119 D HN 0.178 nan 8.370 nan 0.000 0.428 120 V N 0.971 120.809 119.914 -0.127 0.000 2.439 120 V HA 0.456 4.577 4.120 0.002 0.000 0.282 120 V C 0.240 176.392 176.094 0.097 0.000 1.039 120 V CA -0.709 61.551 62.300 -0.065 0.000 0.913 120 V CB 1.440 33.193 31.823 -0.116 0.000 0.983 120 V HN 0.322 nan 8.190 nan 0.000 0.460 121 W N 7.054 128.309 121.300 -0.075 0.000 2.429 121 W HA 0.742 5.404 4.660 0.003 0.000 0.314 121 W C -1.083 175.403 176.519 -0.054 0.000 1.062 121 W CA -1.776 55.543 57.345 -0.044 0.000 1.211 121 W CB 0.978 30.435 29.460 -0.005 0.000 1.305 121 W HN 0.376 nan 8.180 nan 0.000 0.476 122 I N 6.373 126.954 120.570 0.018 0.000 2.406 122 I HA 0.468 4.639 4.170 0.002 0.000 0.290 122 I C 1.099 177.061 176.117 -0.259 0.000 0.999 122 I CA -0.722 60.459 61.300 -0.198 0.000 1.124 122 I CB 1.474 39.437 38.000 -0.061 0.000 1.289 122 I HN 0.586 nan 8.210 nan 0.000 0.441 123 G N 4.588 113.139 108.800 -0.415 0.000 2.684 123 G HA2 0.183 4.144 3.960 0.002 0.000 0.255 123 G HA3 0.183 4.144 3.960 0.002 0.000 0.255 123 G C -0.181 174.667 174.900 -0.087 0.000 1.219 123 G CA -0.626 44.303 45.100 -0.285 0.000 0.901 123 G HN 0.739 nan 8.290 nan 0.000 0.548 124 K N -0.243 120.140 120.400 -0.029 0.000 2.380 124 K HA 0.040 4.361 4.320 0.002 0.000 0.267 124 K C -0.393 176.209 176.600 0.002 0.000 0.990 124 K CA 0.327 56.620 56.287 0.010 0.000 0.946 124 K CB 0.407 32.920 32.500 0.021 0.000 0.937 124 K HN 0.464 nan 8.250 nan 0.000 0.491 125 D N -0.130 120.290 120.400 0.033 0.000 2.702 125 D HA -0.148 4.493 4.640 0.002 0.000 0.233 125 D C -0.521 175.783 176.300 0.006 0.000 1.164 125 D CA 0.715 54.732 54.000 0.028 0.000 0.638 125 D CB -1.291 39.520 40.800 0.018 0.000 1.041 125 D HN 0.304 nan 8.370 nan 0.000 0.422 126 V N 0.512 120.427 119.914 0.002 0.000 2.546 126 V HA 0.266 4.387 4.120 0.002 0.000 0.284 126 V C 0.864 176.953 176.094 -0.008 0.000 1.050 126 V CA -0.633 61.654 62.300 -0.021 0.000 0.981 126 V CB 2.101 33.897 31.823 -0.045 0.000 0.990 126 V HN -0.036 nan 8.190 nan 0.000 0.474 127 V N 6.335 126.238 119.914 -0.019 0.000 2.398 127 V HA 0.485 4.606 4.120 0.002 0.000 0.286 127 V C -0.154 175.923 176.094 -0.027 0.000 1.026 127 V CA -0.408 61.881 62.300 -0.019 0.000 0.868 127 V CB 1.533 33.347 31.823 -0.016 0.000 0.982 127 V HN 0.642 nan 8.190 nan 0.000 0.443 128 I N 5.580 126.131 120.570 -0.032 0.000 2.339 128 I HA 0.391 4.562 4.170 0.002 0.000 0.290 128 I C 0.068 176.161 176.117 -0.040 0.000 0.994 128 I CA -0.420 60.858 61.300 -0.038 0.000 1.191 128 I CB 1.485 39.460 38.000 -0.042 0.000 1.343 128 I HN 0.403 nan 8.210 nan 0.000 0.458 129 M N 7.074 126.653 119.600 -0.035 0.000 2.202 129 M HA 0.361 4.842 4.480 0.002 0.000 0.316 129 M C -2.263 174.014 176.300 -0.040 0.000 1.138 129 M CA -2.779 52.503 55.300 -0.031 0.000 1.151 129 M CB -0.686 31.898 32.600 -0.027 0.000 1.422 129 M HN 0.148 nan 8.290 nan 0.000 0.471 130 P HA 0.188 nan 4.420 nan 0.000 0.269 130 P C 0.492 177.768 177.300 -0.040 0.000 1.209 130 P CA 0.390 63.463 63.100 -0.045 0.000 0.776 130 P CB 0.252 31.931 31.700 -0.035 0.000 0.876 131 G N 0.533 109.305 108.800 -0.045 0.000 2.249 131 G HA2 -0.188 3.773 3.960 0.002 0.000 0.273 131 G HA3 -0.188 3.773 3.960 0.002 0.000 0.273 131 G C 0.008 174.888 174.900 -0.033 0.000 1.036 131 G CA -0.061 45.018 45.100 -0.035 0.000 0.824 131 G HN 0.494 nan 8.290 nan 0.000 0.504 132 V N -0.487 119.403 119.914 -0.040 0.000 2.713 132 V HA 0.728 4.849 4.120 0.002 0.000 0.307 132 V C 0.433 176.503 176.094 -0.040 0.000 1.052 132 V CA -0.407 61.871 62.300 -0.037 0.000 0.967 132 V CB 1.997 33.797 31.823 -0.039 0.000 1.019 132 V HN 0.460 nan 8.190 nan 0.000 0.459 133 K N 3.291 123.670 120.400 -0.036 0.000 2.397 133 K HA 0.708 5.029 4.320 0.002 0.000 0.253 133 K C -1.589 174.985 176.600 -0.043 0.000 0.932 133 K CA -0.501 55.763 56.287 -0.038 0.000 0.795 133 K CB 1.519 34.002 32.500 -0.028 0.000 1.159 133 K HN 0.618 nan 8.250 nan 0.000 0.424 134 I N 3.682 124.219 120.570 -0.056 0.000 2.410 134 I HA 0.337 4.508 4.170 0.002 0.000 0.286 134 I C 0.681 176.748 176.117 -0.084 0.000 1.009 134 I CA -1.029 60.231 61.300 -0.067 0.000 1.111 134 I CB 1.926 39.880 38.000 -0.076 0.000 1.262 134 I HN 0.787 nan 8.210 nan 0.000 0.443 135 G N 4.382 113.137 108.800 -0.075 0.000 2.684 135 G HA2 0.108 4.069 3.960 0.002 0.000 0.255 135 G HA3 0.108 4.069 3.960 0.002 0.000 0.255 135 G C -0.228 174.570 174.900 -0.171 0.000 1.219 135 G CA -0.465 44.585 45.100 -0.084 0.000 0.901 135 G HN 0.588 nan 8.290 nan 0.000 0.548 136 D N -0.394 119.892 120.400 -0.190 0.000 2.414 136 D HA 0.304 4.945 4.640 0.002 0.000 0.242 136 D C 1.385 177.280 176.300 -0.674 0.000 1.129 136 D CA 1.489 55.255 54.000 -0.390 0.000 0.885 136 D CB 1.050 41.696 40.800 -0.257 0.000 1.198 136 D HN 0.809 nan 8.370 nan 0.000 0.437 137 G N 1.003 109.320 108.800 -0.805 0.000 2.168 137 G HA2 -0.242 3.719 3.960 0.002 0.000 0.263 137 G HA3 -0.242 3.719 3.960 0.002 0.000 0.263 137 G C 0.501 175.103 174.900 -0.496 0.000 0.977 137 G CA 0.418 44.899 45.100 -1.030 0.000 0.659 137 G HN 0.838 nan 8.290 nan 0.000 0.533 138 A N -0.377 122.256 122.820 -0.312 0.000 2.407 138 A HA 0.711 5.032 4.320 0.002 0.000 0.248 138 A C 0.303 177.844 177.584 -0.071 0.000 1.082 138 A CA 0.180 52.127 52.037 -0.150 0.000 0.785 138 A CB 0.409 19.334 19.000 -0.126 0.000 1.020 138 A HN 0.832 nan 8.150 nan 0.000 0.489 139 I N 2.202 122.736 120.570 -0.060 0.000 2.418 139 I HA 0.314 4.485 4.170 0.002 0.000 0.287 139 I C -0.838 175.165 176.117 -0.189 0.000 1.008 139 I CA -0.676 60.574 61.300 -0.085 0.000 1.104 139 I CB 2.004 39.992 38.000 -0.020 0.000 1.264 139 I HN 0.283 nan 8.210 nan 0.000 0.438 140 V N 5.515 125.265 119.914 -0.274 0.000 2.398 140 V HA 0.539 4.660 4.120 0.002 0.000 0.286 140 V C 0.604 176.480 176.094 -0.363 0.000 1.026 140 V CA -0.670 61.481 62.300 -0.247 0.000 0.868 140 V CB 1.499 33.211 31.823 -0.184 0.000 0.982 140 V HN 0.831 nan 8.190 nan 0.000 0.443 141 A N 4.238 126.890 122.820 -0.279 0.000 2.425 141 A HA 0.701 5.022 4.320 0.002 0.000 0.249 141 A C 0.898 178.348 177.584 -0.224 0.000 1.084 141 A CA 0.233 52.101 52.037 -0.283 0.000 0.781 141 A CB 0.216 19.107 19.000 -0.182 0.000 1.019 141 A HN 1.535 nan 8.150 nan 0.000 0.490 142 A N 2.767 125.455 122.820 -0.221 0.000 2.613 142 A HA 0.174 4.495 4.320 0.002 0.000 0.230 142 A C 0.972 178.501 177.584 -0.091 0.000 1.051 142 A CA 0.812 52.767 52.037 -0.136 0.000 0.754 142 A CB -0.466 18.480 19.000 -0.089 0.000 0.979 142 A HN 1.293 nan 8.150 nan 0.000 0.510 143 N N -0.293 118.369 118.700 -0.063 0.000 2.735 143 N HA -0.149 4.592 4.740 0.002 0.000 0.248 143 N C -0.385 175.096 175.510 -0.048 0.000 1.083 143 N CA 1.022 54.046 53.050 -0.043 0.000 0.703 143 N CB -1.030 37.438 38.487 -0.032 0.000 1.005 143 N HN 0.588 nan 8.380 nan 0.000 0.550 144 S N 0.044 115.708 115.700 -0.060 0.000 2.608 144 S HA 0.580 5.051 4.470 0.002 0.000 0.291 144 S C 0.330 174.902 174.600 -0.046 0.000 1.146 144 S CA -0.576 57.590 58.200 -0.058 0.000 1.043 144 S CB 2.887 66.040 63.200 -0.078 0.000 1.037 144 S HN 0.084 nan 8.310 nan 0.000 0.520 145 V N 3.238 123.128 119.914 -0.040 0.000 2.326 145 V HA 0.306 4.427 4.120 0.002 0.000 0.281 145 V C -0.519 175.553 176.094 -0.036 0.000 1.015 145 V CA -0.636 61.645 62.300 -0.033 0.000 0.823 145 V CB 1.420 33.228 31.823 -0.026 0.000 1.009 145 V HN 0.679 nan 8.190 nan 0.000 0.436 146 V N 6.565 126.455 119.914 -0.039 0.000 2.408 146 V HA 0.144 4.265 4.120 0.002 0.000 0.267 146 V C 0.936 177.010 176.094 -0.034 0.000 1.047 146 V CA 0.187 62.464 62.300 -0.040 0.000 0.937 146 V CB 1.284 33.080 31.823 -0.045 0.000 0.999 146 V HN 0.798 nan 8.190 nan 0.000 0.472 147 V N 2.028 121.923 119.914 -0.030 0.000 3.605 147 V HA 0.437 4.558 4.120 0.002 0.000 0.284 147 V C 0.271 176.350 176.094 -0.025 0.000 1.386 147 V CA 0.117 62.401 62.300 -0.027 0.000 1.053 147 V CB -0.491 31.317 31.823 -0.024 0.000 0.857 147 V HN 0.871 nan 8.190 nan 0.000 0.436 148 K N -0.470 119.915 120.400 -0.026 0.000 2.551 148 K HA 0.546 4.867 4.320 0.002 0.000 0.269 148 K C -1.616 174.969 176.600 -0.025 0.000 0.949 148 K CA -0.789 55.485 56.287 -0.023 0.000 0.849 148 K CB 0.870 33.359 32.500 -0.018 0.000 1.411 148 K HN -0.077 nan 8.250 nan 0.000 0.432 149 D N 1.357 121.744 120.400 -0.022 0.000 2.515 149 D HA 0.017 4.658 4.640 0.002 0.000 0.232 149 D C -0.075 176.211 176.300 -0.023 0.000 1.157 149 D CA 0.601 54.587 54.000 -0.024 0.000 0.871 149 D CB 0.386 41.176 40.800 -0.017 0.000 1.200 149 D HN 0.431 nan 8.370 nan 0.000 0.466 150 I N 1.100 121.653 120.570 -0.029 0.000 2.406 150 I HA 0.366 4.537 4.170 0.002 0.000 0.290 150 I C 0.517 176.620 176.117 -0.022 0.000 0.999 150 I CA -0.985 60.297 61.300 -0.029 0.000 1.124 150 I CB 1.714 39.687 38.000 -0.045 0.000 1.289 150 I HN 0.321 nan 8.210 nan 0.000 0.441 151 A N 7.840 130.656 122.820 -0.005 0.000 2.386 151 A HA 0.485 4.806 4.320 0.002 0.000 0.246 151 A C -2.413 175.183 177.584 0.020 0.000 1.089 151 A CA -1.020 51.026 52.037 0.015 0.000 0.790 151 A CB -0.528 18.492 19.000 0.033 0.000 1.042 151 A HN 0.429 nan 8.150 nan 0.000 0.497 152 P HA 0.170 nan 4.420 nan 0.000 0.265 152 P C -0.795 176.622 177.300 0.195 0.000 1.193 152 P CA 0.668 63.820 63.100 0.086 0.000 0.765 152 P CB -0.172 31.649 31.700 0.202 0.000 0.823 153 Y N -0.811 119.520 120.300 0.052 0.000 3.168 153 Y HA -0.219 4.331 4.550 0.001 0.000 0.207 153 Y C 0.490 176.373 175.900 -0.029 0.000 1.280 153 Y CA 0.415 58.536 58.100 0.036 0.000 1.235 153 Y CB -1.608 36.925 38.460 0.121 0.000 1.370 153 Y HN 0.352 nan 8.280 nan 0.000 0.537 154 M N 0.321 119.938 119.600 0.030 0.000 2.598 154 M HA 0.547 5.028 4.480 0.002 0.000 0.317 154 M C -0.586 175.692 176.300 -0.036 0.000 1.179 154 M CA -1.104 54.197 55.300 0.002 0.000 0.936 154 M CB 1.844 34.445 32.600 0.003 0.000 1.713 154 M HN 0.205 nan 8.290 nan 0.000 0.460 155 L N 2.038 123.236 121.223 -0.042 0.000 2.307 155 L HA 0.859 5.200 4.340 0.002 0.000 0.284 155 L C -0.890 175.944 176.870 -0.060 0.000 1.023 155 L CA 0.054 54.858 54.840 -0.059 0.000 0.810 155 L CB 1.231 43.257 42.059 -0.054 0.000 1.231 155 L HN 0.820 nan 8.230 nan 0.000 0.423 156 A N 2.886 125.658 122.820 -0.081 0.000 2.569 156 A HA 1.025 5.346 4.320 0.002 0.000 0.290 156 A C -0.501 177.028 177.584 -0.092 0.000 1.136 156 A CA -0.061 51.931 52.037 -0.074 0.000 0.710 156 A CB 1.643 20.604 19.000 -0.066 0.000 1.303 156 A HN 1.203 nan 8.150 nan 0.000 0.413 157 G N -1.726 107.029 108.800 -0.075 0.000 2.368 157 G HA2 0.786 4.747 3.960 0.002 0.000 0.293 157 G HA3 0.786 4.747 3.960 0.002 0.000 0.293 157 G C -0.038 174.827 174.900 -0.058 0.000 1.467 157 G CA 0.736 45.788 45.100 -0.079 0.000 0.804 157 G HN 2.756 nan 8.290 nan 0.000 0.535 158 G N -0.269 108.498 108.800 -0.054 0.000 2.498 158 G HA2 0.398 4.359 3.960 0.002 0.000 0.651 158 G HA3 0.398 4.359 3.960 0.002 0.000 0.651 158 G C -1.064 173.814 174.900 -0.037 0.000 1.284 158 G CA 0.174 45.250 45.100 -0.041 0.000 0.950 158 G HN 2.017 nan 8.290 nan 0.000 0.511 159 N N 1.179 119.861 118.700 -0.029 0.000 2.621 159 N HA 0.526 5.267 4.740 0.002 0.000 0.271 159 N C -1.988 173.509 175.510 -0.022 0.000 1.181 159 N CA -0.907 52.127 53.050 -0.026 0.000 0.805 159 N CB 1.245 39.718 38.487 -0.023 0.000 1.351 159 N HN 0.710 nan 8.380 nan 0.000 0.539 160 P HA 0.343 nan 4.420 nan 0.000 0.271 160 P C -0.498 176.785 177.300 -0.028 0.000 1.218 160 P CA -0.521 62.564 63.100 -0.025 0.000 0.780 160 P CB 0.769 32.456 31.700 -0.022 0.000 0.901 161 A N 2.952 125.752 122.820 -0.033 0.000 2.477 161 A HA 0.273 4.594 4.320 0.002 0.000 0.246 161 A C 0.243 177.806 177.584 -0.035 0.000 1.078 161 A CA -0.171 51.842 52.037 -0.040 0.000 0.770 161 A CB -0.320 18.651 19.000 -0.048 0.000 1.011 161 A HN 0.638 nan 8.150 nan 0.000 0.494 162 N N 0.946 119.625 118.700 -0.035 0.000 2.262 162 N HA 0.267 5.008 4.740 0.002 0.000 0.295 162 N C -1.190 174.301 175.510 -0.031 0.000 1.161 162 N CA -0.539 52.494 53.050 -0.028 0.000 0.767 162 N CB 1.764 40.237 38.487 -0.023 0.000 1.499 162 N HN 0.728 nan 8.380 nan 0.000 0.476 163 E N 1.149 121.334 120.200 -0.024 0.000 2.257 163 E HA 0.163 4.514 4.350 0.002 0.000 0.278 163 E C 0.651 177.239 176.600 -0.020 0.000 1.049 163 E CA 0.091 56.477 56.400 -0.023 0.000 0.876 163 E CB 1.010 30.702 29.700 -0.014 0.000 1.035 163 E HN 0.469 nan 8.360 nan 0.000 0.419 164 I N 2.670 123.225 120.570 -0.026 0.000 2.731 164 I HA 0.019 4.190 4.170 0.002 0.000 0.235 164 I C 1.152 177.259 176.117 -0.015 0.000 1.064 164 I CA 0.254 61.541 61.300 -0.022 0.000 1.439 164 I CB -0.023 37.960 38.000 -0.028 0.000 1.255 164 I HN 0.250 nan 8.210 nan 0.000 0.446 165 K N 0.301 120.689 120.400 -0.020 0.000 2.720 165 K HA 0.386 4.707 4.320 0.002 0.000 0.281 165 K C -0.622 175.970 176.600 -0.013 0.000 1.019 165 K CA -0.414 55.863 56.287 -0.017 0.000 1.088 165 K CB 0.576 33.060 32.500 -0.027 0.000 1.449 165 K HN 0.048 nan 8.250 nan 0.000 0.542 166 Q N 0.268 120.058 119.800 -0.016 0.000 2.309 166 Q HA 0.226 4.567 4.340 0.002 0.000 0.254 166 Q C -0.089 175.875 176.000 -0.058 0.000 0.938 166 Q CA -0.370 55.430 55.803 -0.006 0.000 0.789 166 Q CB 0.941 29.694 28.738 0.025 0.000 1.313 166 Q HN 0.524 nan 8.270 nan 0.000 0.438 167 R N 2.230 122.642 120.500 -0.146 0.000 2.112 167 R HA -0.092 4.249 4.340 0.002 0.000 0.242 167 R C 0.011 175.996 176.300 -0.526 0.000 1.137 167 R CA 1.737 57.570 56.100 -0.445 0.000 0.944 167 R CB -0.007 29.879 30.300 -0.690 0.000 0.857 167 R HN 0.403 nan 8.270 nan 0.000 0.435 168 F N -0.371 119.629 119.950 0.083 0.000 2.691 168 F HA 0.176 4.705 4.527 0.002 0.000 0.334 168 F C -0.191 175.621 175.800 0.019 0.000 1.107 168 F CA -1.757 56.263 58.000 0.033 0.000 0.991 168 F CB 0.647 39.642 39.000 -0.009 0.000 1.400 168 F HN -0.014 nan 8.300 nan 0.000 0.503 169 D N 0.014 120.551 120.400 0.229 0.000 2.399 169 D HA 0.032 4.673 4.640 0.002 0.000 0.241 169 D C 0.874 177.232 176.300 0.095 0.000 1.133 169 D CA -0.314 53.756 54.000 0.118 0.000 0.890 169 D CB 0.725 41.571 40.800 0.077 0.000 1.201 169 D HN 0.302 nan 8.370 nan 0.000 0.432 170 Q N 0.779 120.620 119.800 0.069 0.000 2.156 170 Q HA -0.257 4.084 4.340 0.002 0.000 0.211 170 Q C 1.328 177.353 176.000 0.041 0.000 0.995 170 Q CA 1.781 57.618 55.803 0.057 0.000 0.877 170 Q CB -0.562 28.203 28.738 0.045 0.000 0.920 170 Q HN 0.782 nan 8.270 nan 0.000 0.416 171 D N -1.285 119.132 120.400 0.028 0.000 2.087 171 D HA -0.139 4.502 4.640 0.002 0.000 0.192 171 D C 1.482 177.773 176.300 -0.014 0.000 0.993 171 D CA 2.129 56.133 54.000 0.008 0.000 0.828 171 D CB 0.007 40.808 40.800 0.002 0.000 0.968 171 D HN 0.288 nan 8.370 nan 0.000 0.448 172 T N 0.992 115.530 114.554 -0.028 0.000 2.737 172 T HA -0.136 4.215 4.350 0.002 0.000 0.269 172 T C 2.179 176.807 174.700 -0.121 0.000 1.040 172 T CA 0.998 63.039 62.100 -0.098 0.000 1.142 172 T CB -0.205 68.569 68.868 -0.157 0.000 0.861 172 T HN 0.243 nan 8.240 nan 0.000 0.456 173 I N 1.367 121.904 120.570 -0.054 0.000 2.286 173 I HA -0.177 3.994 4.170 0.002 0.000 0.248 173 I C 2.434 178.531 176.117 -0.034 0.000 1.115 173 I CA 0.868 62.109 61.300 -0.098 0.000 1.392 173 I CB -0.362 37.665 38.000 0.046 0.000 1.065 173 I HN 0.216 nan 8.210 nan 0.000 0.418 174 N N 0.782 119.484 118.700 0.003 0.000 2.058 174 N HA -0.184 4.557 4.740 0.002 0.000 0.191 174 N C 1.833 177.350 175.510 0.011 0.000 1.037 174 N CA 1.297 54.361 53.050 0.024 0.000 0.848 174 N CB -0.425 38.075 38.487 0.022 0.000 1.021 174 N HN 0.481 nan 8.380 nan 0.000 0.422 175 Q N 0.826 120.617 119.800 -0.015 0.000 2.061 175 Q HA -0.086 4.255 4.340 0.002 0.000 0.204 175 Q C 2.410 178.398 176.000 -0.020 0.000 0.984 175 Q CA 0.906 56.700 55.803 -0.016 0.000 0.846 175 Q CB -0.441 28.277 28.738 -0.034 0.000 0.902 175 Q HN 0.377 nan 8.270 nan 0.000 0.421 176 L N 0.552 121.743 121.223 -0.054 0.000 2.012 176 L HA -0.236 4.105 4.340 0.002 0.000 0.210 176 L C 2.462 179.353 176.870 0.034 0.000 1.073 176 L CA 1.139 55.959 54.840 -0.032 0.000 0.748 176 L CB -0.422 41.531 42.059 -0.176 0.000 0.891 176 L HN 0.225 nan 8.230 nan 0.000 0.431 177 L N -0.834 120.457 121.223 0.112 0.000 2.141 177 L HA -0.225 4.116 4.340 0.002 0.000 0.209 177 L C 2.156 179.069 176.870 0.072 0.000 1.094 177 L CA 1.065 56.013 54.840 0.181 0.000 0.763 177 L CB -0.496 41.678 42.059 0.192 0.000 0.908 177 L HN 0.290 nan 8.230 nan 0.000 0.437 178 D N -0.092 120.329 120.400 0.034 0.000 2.162 178 D HA -0.114 4.527 4.640 0.002 0.000 0.203 178 D C 2.262 178.562 176.300 -0.001 0.000 0.967 178 D CA 0.811 54.825 54.000 0.023 0.000 0.840 178 D CB 0.279 41.095 40.800 0.027 0.000 0.972 178 D HN 0.018 nan 8.370 nan 0.000 0.482 179 I N 0.496 121.049 120.570 -0.028 0.000 2.233 179 I HA -0.081 4.090 4.170 0.002 0.000 0.243 179 I C 0.883 176.864 176.117 -0.227 0.000 1.093 179 I CA 0.398 61.695 61.300 -0.005 0.000 1.380 179 I CB -1.047 36.973 38.000 0.034 0.000 1.067 179 I HN 0.284 nan 8.210 nan 0.000 0.413 180 K N 1.187 121.210 120.400 -0.629 0.000 4.007 180 K HA -0.238 4.083 4.320 0.002 0.000 0.279 180 K C 0.711 176.332 176.600 -1.632 0.000 0.919 180 K CA 0.674 56.105 56.287 -1.426 0.000 0.800 180 K CB -1.522 30.567 32.500 -0.685 0.000 1.572 180 K HN 0.901 nan 8.250 nan 0.000 0.443 181 W N 0.072 120.301 121.300 -1.785 0.000 2.525 181 W HA -0.143 4.518 4.660 0.001 0.000 0.259 181 W C 0.888 176.619 176.519 -1.314 0.000 1.253 181 W CA 0.881 56.930 57.345 -2.161 0.000 1.262 181 W CB -1.057 27.363 29.460 -1.734 0.000 1.122 181 W HN 0.581 nan 8.180 nan 0.000 0.607 182 W N 1.684 122.363 121.300 -1.035 0.000 2.961 182 W HA 0.112 4.772 4.660 0.001 0.000 0.240 182 W C 1.024 177.463 176.519 -0.133 0.000 1.305 182 W CA 0.552 57.525 57.345 -0.619 0.000 1.465 182 W CB -1.558 27.492 29.460 -0.684 0.000 1.135 182 W HN -0.252 nan 8.180 nan 0.000 0.688 183 N N -0.613 117.993 118.700 -0.157 0.000 2.282 183 N HA -0.014 4.727 4.740 0.002 0.000 0.185 183 N C 0.092 175.770 175.510 0.280 0.000 1.099 183 N CA 0.005 53.121 53.050 0.109 0.000 0.878 183 N CB -0.321 38.208 38.487 0.070 0.000 0.993 183 N HN -0.004 nan 8.380 nan 0.000 0.481 184 W N 2.725 124.067 121.300 0.071 0.000 2.137 184 W HA 0.257 4.918 4.660 0.002 0.000 0.344 184 W C -1.779 174.807 176.519 0.112 0.000 1.286 184 W CA -2.229 55.160 57.345 0.074 0.000 1.240 184 W CB -1.157 28.343 29.460 0.067 0.000 1.141 184 W HN -0.075 nan 8.180 nan 0.000 0.579 185 P HA -0.056 nan 4.420 nan 0.000 0.266 185 P C 1.312 178.755 177.300 0.238 0.000 1.193 185 P CA 0.128 63.355 63.100 0.211 0.000 0.770 185 P CB 0.722 32.500 31.700 0.130 0.000 0.836 186 I N 1.448 122.151 120.570 0.222 0.000 2.118 186 I HA -0.347 3.824 4.170 0.002 0.000 0.241 186 I C 1.394 177.608 176.117 0.161 0.000 1.070 186 I CA 1.829 63.259 61.300 0.218 0.000 1.327 186 I CB -0.187 37.946 38.000 0.221 0.000 1.034 186 I HN 0.306 nan 8.210 nan 0.000 0.405 187 D N 0.813 121.289 120.400 0.126 0.000 2.242 187 D HA -0.272 4.369 4.640 0.002 0.000 0.190 187 D C 2.070 178.420 176.300 0.083 0.000 1.012 187 D CA 2.054 56.106 54.000 0.087 0.000 0.875 187 D CB -0.332 40.506 40.800 0.064 0.000 0.922 187 D HN 0.478 nan 8.370 nan 0.000 0.448 188 I N 0.294 120.930 120.570 0.110 0.000 2.353 188 I HA -0.176 3.995 4.170 0.002 0.000 0.248 188 I C 2.496 178.734 176.117 0.202 0.000 1.119 188 I CA 0.455 61.822 61.300 0.111 0.000 1.417 188 I CB -0.113 37.931 38.000 0.074 0.000 1.078 188 I HN -0.010 nan 8.210 nan 0.000 0.421 189 I N 0.904 121.630 120.570 0.260 0.000 2.179 189 I HA -0.296 3.874 4.170 0.002 0.000 0.242 189 I C 2.187 178.340 176.117 0.060 0.000 1.088 189 I CA 1.296 62.714 61.300 0.196 0.000 1.357 189 I CB -0.575 37.519 38.000 0.157 0.000 1.051 189 I HN 0.290 nan 8.210 nan 0.000 0.409 190 N N 0.942 119.678 118.700 0.060 0.000 2.258 190 N HA -0.178 4.563 4.740 0.002 0.000 0.187 190 N C 1.203 176.718 175.510 0.008 0.000 1.012 190 N CA 1.131 54.195 53.050 0.023 0.000 0.870 190 N CB -0.098 38.413 38.487 0.040 0.000 0.977 190 N HN 0.439 nan 8.380 nan 0.000 0.434 191 E N -0.657 119.556 120.200 0.022 0.000 2.465 191 E HA 0.157 4.508 4.350 0.002 0.000 0.195 191 E C 0.079 176.677 176.600 -0.004 0.000 1.028 191 E CA -0.009 56.394 56.400 0.005 0.000 0.899 191 E CB 0.275 29.978 29.700 0.005 0.000 1.032 191 E HN 0.375 nan 8.360 nan 0.000 0.468 192 N N 0.071 118.765 118.700 -0.010 0.000 2.036 192 N HA 0.147 4.888 4.740 0.002 0.000 0.228 192 N C 1.587 177.021 175.510 -0.126 0.000 1.368 192 N CA -0.055 52.974 53.050 -0.035 0.000 0.846 192 N CB 0.835 39.356 38.487 0.056 0.000 1.145 192 N HN 0.082 nan 8.380 nan 0.000 0.502 193 I N 1.697 122.183 120.570 -0.140 0.000 2.227 193 I HA -0.344 3.827 4.170 0.002 0.000 0.250 193 I C 1.596 177.596 176.117 -0.195 0.000 1.087 193 I CA 1.599 62.776 61.300 -0.205 0.000 1.352 193 I CB -0.074 37.845 38.000 -0.136 0.000 1.043 193 I HN 0.044 nan 8.210 nan 0.000 0.425 194 D N 0.791 121.111 120.400 -0.133 0.000 2.117 194 D HA -0.136 4.505 4.640 0.002 0.000 0.198 194 D C 2.070 178.291 176.300 -0.132 0.000 0.982 194 D CA 1.231 55.163 54.000 -0.114 0.000 0.828 194 D CB -0.067 40.687 40.800 -0.078 0.000 0.967 194 D HN 0.423 nan 8.370 nan 0.000 0.464 195 K N 0.006 120.322 120.400 -0.140 0.000 2.418 195 K HA 0.125 4.446 4.320 0.002 0.000 0.195 195 K C 2.000 178.462 176.600 -0.230 0.000 1.035 195 K CA 0.152 56.353 56.287 -0.144 0.000 1.003 195 K CB 0.598 33.040 32.500 -0.097 0.000 0.793 195 K HN 0.177 nan 8.250 nan 0.000 0.494 196 I N 0.776 121.142 120.570 -0.340 0.000 2.584 196 I HA -0.163 4.008 4.170 0.002 0.000 0.255 196 I C 1.741 177.618 176.117 -0.400 0.000 1.145 196 I CA 0.909 61.858 61.300 -0.585 0.000 1.462 196 I CB 0.079 37.505 38.000 -0.956 0.000 1.102 196 I HN 0.082 nan 8.210 nan 0.000 0.433 197 L N 0.583 121.648 121.223 -0.264 0.000 2.341 197 L HA -0.091 4.250 4.340 0.002 0.000 0.214 197 L C 1.336 178.154 176.870 -0.087 0.000 1.115 197 L CA 0.655 55.406 54.840 -0.147 0.000 0.820 197 L CB -0.380 41.608 42.059 -0.119 0.000 0.944 197 L HN 0.333 nan 8.230 nan 0.000 0.452 198 D N -3.179 117.154 120.400 -0.111 0.000 2.440 198 D HA -0.022 4.619 4.640 0.002 0.000 0.216 198 D C 0.680 176.906 176.300 -0.124 0.000 1.150 198 D CA -0.236 53.714 54.000 -0.083 0.000 0.832 198 D CB -0.091 40.666 40.800 -0.072 0.000 0.992 198 D HN -0.062 nan 8.370 nan 0.000 0.502 199 N N -0.208 118.391 118.700 -0.167 0.000 2.857 199 N HA -0.261 4.480 4.740 0.002 0.000 0.242 199 N C 1.059 176.453 175.510 -0.193 0.000 0.983 199 N CA 1.276 54.187 53.050 -0.231 0.000 0.934 199 N CB -1.735 36.517 38.487 -0.392 0.000 1.115 199 N HN 0.427 nan 8.380 nan 0.000 0.593 200 S N -0.431 115.182 115.700 -0.145 0.000 2.537 200 S HA -0.017 4.454 4.470 0.002 0.000 0.240 200 S C 1.799 176.345 174.600 -0.090 0.000 0.981 200 S CA 0.880 59.015 58.200 -0.108 0.000 0.948 200 S CB -0.221 62.928 63.200 -0.084 0.000 0.759 200 S HN 0.456 nan 8.310 nan 0.000 0.531 201 I N 1.411 121.918 120.570 -0.105 0.000 2.567 201 I HA -0.086 4.085 4.170 0.002 0.000 0.257 201 I C 2.642 178.753 176.117 -0.009 0.000 1.184 201 I CA 1.268 62.538 61.300 -0.050 0.000 1.451 201 I CB -0.309 37.636 38.000 -0.092 0.000 1.089 201 I HN 0.462 nan 8.210 nan 0.000 0.441 202 I N -0.526 120.012 120.570 -0.053 0.000 2.916 202 I HA -0.130 4.041 4.170 0.002 0.000 0.267 202 I C 2.380 178.480 176.117 -0.028 0.000 1.263 202 I CA 1.571 62.847 61.300 -0.040 0.000 1.471 202 I CB -1.186 36.762 38.000 -0.088 0.000 1.089 202 I HN 0.287 nan 8.210 nan 0.000 0.468 203 R N -0.030 120.450 120.500 -0.033 0.000 2.334 203 R HA 0.282 4.623 4.340 0.002 0.000 0.212 203 R C 1.919 178.205 176.300 -0.023 0.000 0.897 203 R CA 0.907 56.989 56.100 -0.030 0.000 1.056 203 R CB 0.323 30.600 30.300 -0.039 0.000 1.046 203 R HN 0.712 nan 8.270 nan 0.000 0.513 204 E N 0.241 120.433 120.200 -0.014 0.000 2.526 204 E HA 0.223 4.574 4.350 0.002 0.000 0.208 204 E C 1.378 177.964 176.600 -0.023 0.000 0.997 204 E CA 0.710 57.097 56.400 -0.021 0.000 0.961 204 E CB -0.029 29.656 29.700 -0.024 0.000 1.030 204 E HN 0.249 nan 8.360 nan 0.000 0.483 205 V N 0.341 120.258 119.914 0.006 0.000 2.627 205 V HA 0.475 4.596 4.120 0.002 0.000 0.239 205 V C 2.399 178.488 176.094 -0.008 0.000 1.077 205 V CA 1.320 63.625 62.300 0.007 0.000 1.103 205 V CB -1.043 30.851 31.823 0.119 0.000 0.802 205 V HN 1.036 nan 8.190 nan 0.000 0.482 206 I N 0.000 120.571 120.570 0.002 0.000 2.984 206 I HA 0.000 4.171 4.170 0.002 0.000 0.288 206 I CA 0.000 61.297 61.300 -0.005 0.000 1.566 206 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494