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 2gzd_1_A DATA FIRST_RESID 7 DATA SEQUENCE EYDYLFKVVL IGDSGVGKSN LLSRFTRNEF NLESKSTIGV EFATRSIQVD DATA SEQUENCE GKTIKAQIWD TAGLERYRAI TSAYYRGAVG ALLVYDIAKH LTYENVERWL DATA SEQUENCE KELRDHADSN IVIXLVGNKS DLRHLRAVPT DEARAFAEKN GLSFIETSAL DATA SEQUENCE DSTNVEAAFQ TILTEIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.628 176.600 0.047 0.000 1.382 7 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 7 E CB 0.000 29.700 29.700 -0.000 0.000 0.812 8 Y N -0.144 120.121 120.300 -0.059 0.000 2.553 8 Y HA 0.684 5.235 4.550 0.001 0.000 0.347 8 Y C -0.088 175.738 175.900 -0.122 0.000 1.019 8 Y CA -0.706 57.350 58.100 -0.073 0.000 1.032 8 Y CB 1.617 40.044 38.460 -0.056 0.000 1.284 8 Y HN -0.041 nan 8.280 nan 0.000 0.466 9 D N 0.668 121.052 120.400 -0.027 0.000 2.338 9 D HA 0.054 4.695 4.640 0.001 0.000 0.208 9 D C -0.777 175.149 176.300 -0.622 0.000 0.997 9 D CA 1.295 55.097 54.000 -0.329 0.000 0.880 9 D CB 0.448 41.093 40.800 -0.258 0.000 0.980 9 D HN 0.483 nan 8.370 nan 0.000 0.509 10 Y N -0.132 120.222 120.300 0.089 0.000 2.513 10 Y HA 0.388 4.938 4.550 0.001 0.000 0.340 10 Y C -0.842 175.022 175.900 -0.060 0.000 1.055 10 Y CA -1.142 56.931 58.100 -0.045 0.000 1.020 10 Y CB 1.951 40.190 38.460 -0.369 0.000 1.301 10 Y HN -0.278 nan 8.280 nan 0.000 0.453 11 L N 4.027 125.368 121.223 0.197 0.000 2.325 11 L HA 0.633 4.973 4.340 0.001 0.000 0.281 11 L C -1.916 175.142 176.870 0.315 0.000 1.004 11 L CA -0.436 54.477 54.840 0.121 0.000 0.823 11 L CB 0.296 42.462 42.059 0.178 0.000 1.236 11 L HN 0.554 nan 8.230 nan 0.000 0.415 12 F N 4.606 124.634 119.950 0.129 0.000 2.426 12 F HA 0.413 4.940 4.527 0.001 0.000 0.348 12 F C 0.296 176.158 175.800 0.103 0.000 1.124 12 F CA -1.115 56.956 58.000 0.118 0.000 1.008 12 F CB 1.675 40.748 39.000 0.121 0.000 1.139 12 F HN 0.443 nan 8.300 nan 0.000 0.452 13 K N 4.003 124.563 120.400 0.267 0.000 2.258 13 K HA 0.580 4.901 4.320 0.001 0.000 0.284 13 K C -1.499 175.180 176.600 0.131 0.000 1.051 13 K CA -0.319 56.085 56.287 0.195 0.000 0.923 13 K CB 1.289 33.843 32.500 0.090 0.000 1.046 13 K HN 0.483 nan 8.250 nan 0.000 0.474 14 V N 5.219 125.241 119.914 0.180 0.000 2.638 14 V HA 0.283 4.403 4.120 0.001 0.000 0.306 14 V C -0.560 175.593 176.094 0.098 0.000 1.052 14 V CA -1.022 61.346 62.300 0.113 0.000 0.885 14 V CB 1.690 33.609 31.823 0.160 0.000 0.999 14 V HN 0.677 nan 8.190 nan 0.000 0.424 15 V N 3.387 123.275 119.914 -0.043 0.000 2.532 15 V HA 0.691 4.812 4.120 0.001 0.000 0.295 15 V C -0.384 175.710 176.094 0.001 0.000 1.041 15 V CA -0.747 61.468 62.300 -0.142 0.000 0.926 15 V CB 1.584 33.044 31.823 -0.605 0.000 0.992 15 V HN 0.668 nan 8.190 nan 0.000 0.457 16 L N 5.754 127.036 121.223 0.097 0.000 2.292 16 L HA 0.675 5.015 4.340 0.001 0.000 0.284 16 L C -0.063 176.838 176.870 0.051 0.000 1.065 16 L CA -0.286 54.601 54.840 0.079 0.000 0.806 16 L CB 1.254 43.384 42.059 0.119 0.000 1.175 16 L HN 0.856 nan 8.230 nan 0.000 0.431 17 I N 0.073 120.589 120.570 -0.091 0.000 2.969 17 I HA 1.055 5.225 4.170 0.001 0.000 0.307 17 I C -0.147 175.613 176.117 -0.596 0.000 1.149 17 I CA -0.511 60.593 61.300 -0.325 0.000 1.008 17 I CB 2.481 40.366 38.000 -0.191 0.000 1.232 17 I HN 0.616 nan 8.210 nan 0.000 0.435 18 G N 2.306 110.362 108.800 -1.242 0.000 2.339 18 G HA2 0.097 4.058 3.960 0.001 0.000 0.381 18 G HA3 0.097 4.058 3.960 0.001 0.000 0.381 18 G C -1.807 172.798 174.900 -0.492 0.000 1.400 18 G CA -0.973 43.480 45.100 -1.079 0.000 1.002 18 G HN 0.832 nan 8.290 nan 0.000 0.633 19 D N 0.084 120.520 120.400 0.059 0.000 2.443 19 D HA 0.386 5.026 4.640 0.001 0.000 0.234 19 D C 1.181 177.548 176.300 0.111 0.000 1.172 19 D CA 0.929 55.083 54.000 0.258 0.000 0.878 19 D CB 1.115 42.070 40.800 0.258 0.000 1.204 19 D HN 0.597 nan 8.370 nan 0.000 0.453 20 S N 0.340 116.116 115.700 0.127 0.000 2.552 20 S HA 0.336 4.807 4.470 0.001 0.000 0.289 20 S C 1.383 176.021 174.600 0.062 0.000 1.304 20 S CA 0.610 58.854 58.200 0.073 0.000 1.063 20 S CB 0.108 63.354 63.200 0.076 0.000 0.848 20 S HN 0.722 nan 8.310 nan 0.000 0.499 21 G N 2.364 111.187 108.800 0.039 0.000 2.241 21 G HA2 -0.324 3.637 3.960 0.001 0.000 0.244 21 G HA3 -0.324 3.637 3.960 0.001 0.000 0.244 21 G C 0.960 175.884 174.900 0.041 0.000 0.998 21 G CA 0.535 45.657 45.100 0.038 0.000 0.621 21 G HN 1.872 nan 8.290 nan 0.000 0.519 22 V N -0.889 119.050 119.914 0.042 0.000 2.828 22 V HA 0.355 4.476 4.120 0.001 0.000 0.260 22 V C 2.103 178.207 176.094 0.017 0.000 1.101 22 V CA 2.548 64.869 62.300 0.035 0.000 1.123 22 V CB -0.532 31.316 31.823 0.040 0.000 0.704 22 V HN 2.451 nan 8.190 nan 0.000 0.493 23 G N -0.605 108.209 108.800 0.022 0.000 2.184 23 G HA2 -0.244 3.717 3.960 0.001 0.000 0.206 23 G HA3 -0.244 3.717 3.960 0.001 0.000 0.206 23 G C 0.643 175.567 174.900 0.040 0.000 0.995 23 G CA 0.348 45.473 45.100 0.041 0.000 0.651 23 G HN 0.500 nan 8.290 nan 0.000 0.511 24 K N 0.761 121.171 120.400 0.016 0.000 2.049 24 K HA -0.200 4.121 4.320 0.001 0.000 0.219 24 K C 2.632 179.268 176.600 0.061 0.000 1.056 24 K CA 2.181 58.484 56.287 0.028 0.000 0.946 24 K CB -0.359 32.142 32.500 0.000 0.000 0.723 24 K HN 0.394 nan 8.250 nan 0.000 0.453 25 S N 0.977 116.698 115.700 0.035 0.000 2.383 25 S HA -0.081 4.389 4.470 0.001 0.000 0.227 25 S C 1.579 176.196 174.600 0.028 0.000 1.026 25 S CA 1.053 59.268 58.200 0.026 0.000 0.981 25 S CB -0.274 62.919 63.200 -0.012 0.000 0.818 25 S HN 0.294 nan 8.310 nan 0.000 0.472 26 N N 1.465 120.180 118.700 0.024 0.000 2.331 26 N HA 0.077 4.818 4.740 0.001 0.000 0.180 26 N C 1.643 177.254 175.510 0.168 0.000 1.019 26 N CA 0.591 53.681 53.050 0.066 0.000 0.881 26 N CB -0.315 38.217 38.487 0.076 0.000 0.972 26 N HN 0.351 nan 8.380 nan 0.000 0.435 27 L N 0.548 121.873 121.223 0.170 0.000 2.012 27 L HA -0.188 4.153 4.340 0.001 0.000 0.210 27 L C 2.355 179.390 176.870 0.274 0.000 1.073 27 L CA 0.813 55.798 54.840 0.243 0.000 0.748 27 L CB -0.431 41.761 42.059 0.221 0.000 0.891 27 L HN 0.154 nan 8.230 nan 0.000 0.431 28 L N -0.096 121.247 121.223 0.200 0.000 2.017 28 L HA -0.187 4.154 4.340 0.001 0.000 0.208 28 L C 2.786 179.693 176.870 0.062 0.000 1.073 28 L CA 2.326 57.244 54.840 0.130 0.000 0.745 28 L CB -0.796 41.323 42.059 0.100 0.000 0.894 28 L HN 0.386 nan 8.230 nan 0.000 0.432 29 S N -1.012 114.719 115.700 0.052 0.000 2.406 29 S HA -0.192 4.279 4.470 0.001 0.000 0.228 29 S C 2.175 176.799 174.600 0.041 0.000 1.020 29 S CA 0.777 58.987 58.200 0.016 0.000 0.965 29 S CB -0.473 62.724 63.200 -0.006 0.000 0.798 29 S HN 0.471 nan 8.310 nan 0.000 0.488 30 R N 1.133 121.699 120.500 0.110 0.000 2.062 30 R HA 0.055 4.395 4.340 0.001 0.000 0.231 30 R C 1.883 178.236 176.300 0.087 0.000 1.136 30 R CA 1.720 57.895 56.100 0.125 0.000 0.948 30 R CB -1.492 28.921 30.300 0.188 0.000 0.845 30 R HN 0.456 nan 8.270 nan 0.000 0.430 31 F N 0.929 120.817 119.950 -0.104 0.000 2.102 31 F HA -0.154 4.374 4.527 0.001 0.000 0.298 31 F C 2.078 177.730 175.800 -0.247 0.000 1.105 31 F CA 2.346 60.186 58.000 -0.267 0.000 1.239 31 F CB -0.681 37.845 39.000 -0.791 0.000 0.991 31 F HN 0.292 nan 8.300 nan 0.000 0.474 32 T N -2.853 111.555 114.554 -0.245 0.000 3.035 32 T HA 0.110 4.460 4.350 0.001 0.000 0.259 32 T C 1.890 176.452 174.700 -0.231 0.000 1.078 32 T CA 0.644 62.564 62.100 -0.301 0.000 1.132 32 T CB -0.091 68.676 68.868 -0.168 0.000 0.900 32 T HN 0.283 nan 8.240 nan 0.000 0.480 33 R N -0.081 120.327 120.500 -0.152 0.000 2.531 33 R HA 0.301 4.642 4.340 0.001 0.000 0.316 33 R C 0.060 176.312 176.300 -0.081 0.000 0.955 33 R CA -0.029 56.002 56.100 -0.114 0.000 1.120 33 R CB 0.304 30.554 30.300 -0.084 0.000 1.361 33 R HN 0.224 nan 8.270 nan 0.000 0.534 34 N N 2.209 120.867 118.700 -0.069 0.000 2.727 34 N HA -0.197 4.543 4.740 0.001 0.000 0.249 34 N C -1.423 174.095 175.510 0.014 0.000 1.048 34 N CA 1.047 54.081 53.050 -0.025 0.000 0.714 34 N CB -0.631 37.829 38.487 -0.044 0.000 0.959 34 N HN 0.409 nan 8.380 nan 0.000 0.544 35 E N -0.391 119.830 120.200 0.036 0.000 2.256 35 E HA 0.573 4.923 4.350 0.001 0.000 0.267 35 E C -1.061 175.626 176.600 0.145 0.000 0.892 35 E CA -0.810 55.628 56.400 0.062 0.000 0.775 35 E CB 1.542 31.247 29.700 0.009 0.000 1.207 35 E HN 0.186 nan 8.360 nan 0.000 0.420 36 F N 2.289 122.230 119.950 -0.015 0.000 2.578 36 F HA 0.488 5.016 4.527 0.001 0.000 0.311 36 F C -1.422 174.371 175.800 -0.011 0.000 1.094 36 F CA -0.707 57.288 58.000 -0.008 0.000 0.923 36 F CB 1.676 40.673 39.000 -0.005 0.000 1.230 36 F HN 0.316 nan 8.300 nan 0.000 0.450 37 N N 5.169 123.308 118.700 -0.935 0.000 2.410 37 N HA 0.269 5.010 4.740 0.001 0.000 0.287 37 N C -0.332 174.637 175.510 -0.902 0.000 1.044 37 N CA -0.581 52.084 53.050 -0.641 0.000 0.881 37 N CB 1.806 40.102 38.487 -0.318 0.000 1.405 37 N HN 0.742 nan 8.380 nan 0.000 0.490 38 L N 2.617 123.572 121.223 -0.446 0.000 2.131 38 L HA 0.302 4.643 4.340 0.001 0.000 0.206 38 L C 0.709 177.502 176.870 -0.127 0.000 1.087 38 L CA 1.766 56.507 54.840 -0.165 0.000 0.767 38 L CB -0.133 42.008 42.059 0.137 0.000 0.917 38 L HN 0.561 nan 8.230 nan 0.000 0.441 39 E N 0.476 120.608 120.200 -0.114 0.000 2.349 39 E HA 0.146 4.496 4.350 0.001 0.000 0.201 39 E C 0.451 176.994 176.600 -0.096 0.000 1.087 39 E CA 0.204 56.558 56.400 -0.077 0.000 1.128 39 E CB -0.755 28.919 29.700 -0.044 0.000 1.188 39 E HN 0.516 nan 8.360 nan 0.000 0.445 40 S N 1.057 116.669 115.700 -0.148 0.000 2.533 40 S HA 0.161 4.632 4.470 0.001 0.000 0.282 40 S C 0.500 175.052 174.600 -0.079 0.000 1.304 40 S CA -0.543 57.579 58.200 -0.130 0.000 1.063 40 S CB 1.380 64.473 63.200 -0.179 0.000 0.881 40 S HN -0.133 nan 8.310 nan 0.000 0.493 41 K N 2.112 122.477 120.400 -0.058 0.000 2.098 41 K HA 0.348 4.669 4.320 0.001 0.000 0.244 41 K C 0.587 177.170 176.600 -0.029 0.000 1.014 41 K CA -0.628 55.638 56.287 -0.035 0.000 0.917 41 K CB 0.846 33.329 32.500 -0.028 0.000 1.072 41 K HN 0.696 nan 8.250 nan 0.000 0.477 42 S N 0.559 116.251 115.700 -0.015 0.000 2.558 42 S HA 0.005 4.475 4.470 0.001 0.000 0.288 42 S C -0.381 174.212 174.600 -0.011 0.000 1.318 42 S CA -0.029 58.167 58.200 -0.008 0.000 1.056 42 S CB 0.095 63.297 63.200 0.003 0.000 0.853 42 S HN 0.362 nan 8.310 nan 0.000 0.505 43 T N 6.091 120.639 114.554 -0.011 0.000 2.751 43 T HA 0.218 4.569 4.350 0.001 0.000 0.290 43 T C 0.283 174.977 174.700 -0.010 0.000 0.919 43 T CA 0.054 62.147 62.100 -0.012 0.000 1.136 43 T CB -0.493 68.370 68.868 -0.008 0.000 0.875 43 T HN 0.456 nan 8.240 nan 0.000 0.532 44 I N 4.024 124.589 120.570 -0.009 0.000 2.436 44 I HA 0.429 4.599 4.170 0.001 0.000 0.289 44 I C 1.351 177.468 176.117 -0.001 0.000 1.083 44 I CA 0.357 61.653 61.300 -0.006 0.000 1.372 44 I CB -0.184 37.812 38.000 -0.005 0.000 1.408 44 I HN 0.915 nan 8.210 nan 0.000 0.516 45 G N 4.911 113.709 108.800 -0.003 0.000 2.499 45 G HA2 -0.137 3.824 3.960 0.001 0.000 0.232 45 G HA3 -0.137 3.824 3.960 0.001 0.000 0.232 45 G C -0.782 174.134 174.900 0.026 0.000 1.251 45 G CA -0.532 44.575 45.100 0.011 0.000 0.917 45 G HN 0.570 nan 8.290 nan 0.000 0.580 46 V N 1.592 121.558 119.914 0.087 0.000 2.760 46 V HA 0.773 4.894 4.120 0.001 0.000 0.309 46 V C 0.012 176.230 176.094 0.207 0.000 1.077 46 V CA 0.243 62.658 62.300 0.192 0.000 0.910 46 V CB 1.585 33.587 31.823 0.297 0.000 1.008 46 V HN 1.356 nan 8.190 nan 0.000 0.424 47 E N 3.709 124.036 120.200 0.211 0.000 2.458 47 E HA 0.811 5.161 4.350 0.001 0.000 0.278 47 E C -1.719 174.873 176.600 -0.014 0.000 1.004 47 E CA -0.852 55.580 56.400 0.053 0.000 0.823 47 E CB 2.931 32.605 29.700 -0.043 0.000 1.396 47 E HN 0.567 nan 8.360 nan 0.000 0.463 48 F N -1.058 118.608 119.950 -0.474 0.000 2.662 48 F HA 0.927 5.454 4.527 0.001 0.000 0.312 48 F C -1.613 173.955 175.800 -0.388 0.000 1.113 48 F CA -0.776 56.850 58.000 -0.624 0.000 0.951 48 F CB 1.482 39.605 39.000 -1.462 0.000 1.344 48 F HN 0.775 nan 8.300 nan 0.000 0.462 49 A N 0.677 123.363 122.820 -0.224 0.000 2.566 49 A HA 0.889 5.210 4.320 0.001 0.000 0.292 49 A C -0.791 176.750 177.584 -0.072 0.000 1.112 49 A CA -0.270 51.621 52.037 -0.244 0.000 0.707 49 A CB 1.447 20.331 19.000 -0.195 0.000 1.302 49 A HN 1.420 nan 8.150 nan 0.000 0.409 50 T N -1.129 113.366 114.554 -0.098 0.000 2.930 50 T HA 0.866 5.217 4.350 0.001 0.000 0.290 50 T C -0.481 174.157 174.700 -0.103 0.000 1.052 50 T CA -0.785 61.289 62.100 -0.044 0.000 1.017 50 T CB 1.801 70.645 68.868 -0.039 0.000 1.137 50 T HN 0.949 nan 8.240 nan 0.000 0.511 51 R N 0.284 120.735 120.500 -0.082 0.000 2.561 51 R HA 0.525 4.866 4.340 0.001 0.000 0.266 51 R C -1.467 174.775 176.300 -0.095 0.000 1.091 51 R CA -0.427 55.568 56.100 -0.176 0.000 0.927 51 R CB 2.099 32.117 30.300 -0.469 0.000 1.240 51 R HN 0.792 nan 8.270 nan 0.000 0.449 52 S N 4.077 119.710 115.700 -0.112 0.000 2.525 52 S HA 0.549 5.020 4.470 0.001 0.000 0.278 52 S C -0.108 174.472 174.600 -0.034 0.000 1.234 52 S CA -0.658 57.504 58.200 -0.062 0.000 1.058 52 S CB 0.624 63.794 63.200 -0.049 0.000 0.983 52 S HN 0.459 nan 8.310 nan 0.000 0.495 53 I N -0.137 120.440 120.570 0.012 0.000 3.108 53 I HA 0.617 4.787 4.170 0.001 0.000 0.312 53 I C -0.912 175.208 176.117 0.005 0.000 1.095 53 I CA -1.188 60.130 61.300 0.030 0.000 1.000 53 I CB 1.299 39.368 38.000 0.115 0.000 1.229 53 I HN 0.211 nan 8.210 nan 0.000 0.454 54 Q N 2.359 122.159 119.800 -0.001 0.000 2.256 54 Q HA 0.632 4.973 4.340 0.001 0.000 0.254 54 Q C -0.997 174.974 176.000 -0.048 0.000 0.916 54 Q CA -0.568 55.218 55.803 -0.028 0.000 0.932 54 Q CB 2.293 31.018 28.738 -0.021 0.000 1.207 54 Q HN 0.590 nan 8.270 nan 0.000 0.426 55 V N 2.353 122.188 119.914 -0.131 0.000 2.808 55 V HA 0.206 4.327 4.120 0.001 0.000 0.308 55 V C 0.088 175.972 176.094 -0.350 0.000 1.099 55 V CA -0.696 61.477 62.300 -0.211 0.000 0.920 55 V CB 2.068 33.732 31.823 -0.265 0.000 1.014 55 V HN 0.933 nan 8.190 nan 0.000 0.425 56 D N 3.512 123.774 120.400 -0.230 0.000 3.254 56 D HA -0.223 4.417 4.640 0.001 0.000 0.216 56 D C 1.638 177.882 176.300 -0.094 0.000 1.556 56 D CA 2.111 56.023 54.000 -0.147 0.000 1.105 56 D CB -0.829 39.858 40.800 -0.188 0.000 0.682 56 D HN 0.908 nan 8.370 nan 0.000 0.810 57 G N -0.586 108.192 108.800 -0.037 0.000 2.559 57 G HA2 -0.043 3.918 3.960 0.001 0.000 0.216 57 G HA3 -0.043 3.918 3.960 0.001 0.000 0.216 57 G C 0.357 175.243 174.900 -0.023 0.000 1.126 57 G CA 0.823 45.919 45.100 -0.007 0.000 0.778 57 G HN 0.270 nan 8.290 nan 0.000 0.543 58 K N 0.402 120.755 120.400 -0.078 0.000 2.138 58 K HA 0.348 4.668 4.320 0.001 0.000 0.263 58 K C -0.565 176.012 176.600 -0.038 0.000 0.965 58 K CA -0.420 55.850 56.287 -0.028 0.000 0.868 58 K CB 1.711 34.228 32.500 0.028 0.000 1.083 58 K HN -0.015 nan 8.250 nan 0.000 0.443 59 T N 2.602 117.166 114.554 0.017 0.000 2.743 59 T HA 0.511 4.861 4.350 0.001 0.000 0.293 59 T C -0.092 174.642 174.700 0.058 0.000 0.945 59 T CA -0.581 61.534 62.100 0.025 0.000 1.030 59 T CB -0.156 68.731 68.868 0.032 0.000 0.912 59 T HN 0.369 nan 8.240 nan 0.000 0.483 60 I N 5.009 125.579 120.570 -0.000 0.000 2.418 60 I HA 0.386 4.557 4.170 0.001 0.000 0.287 60 I C 0.210 176.275 176.117 -0.087 0.000 1.008 60 I CA -0.941 60.313 61.300 -0.077 0.000 1.104 60 I CB 1.916 39.810 38.000 -0.176 0.000 1.264 60 I HN 0.479 nan 8.210 nan 0.000 0.438 61 K N 5.426 125.718 120.400 -0.180 0.000 2.316 61 K HA 0.546 4.866 4.320 0.001 0.000 0.289 61 K C -0.241 176.293 176.600 -0.110 0.000 1.070 61 K CA -0.336 55.785 56.287 -0.277 0.000 0.928 61 K CB 0.909 32.936 32.500 -0.787 0.000 1.039 61 K HN 0.736 nan 8.250 nan 0.000 0.480 62 A N 4.629 127.459 122.820 0.017 0.000 2.302 62 A HA 0.126 4.446 4.320 0.001 0.000 0.295 62 A C -0.502 177.152 177.584 0.116 0.000 1.235 62 A CA -0.382 51.743 52.037 0.146 0.000 0.876 62 A CB 0.484 19.637 19.000 0.256 0.000 1.133 62 A HN 0.798 nan 8.150 nan 0.000 0.533 63 Q N 3.489 123.377 119.800 0.147 0.000 2.431 63 Q HA 0.401 4.742 4.340 0.001 0.000 0.249 63 Q C -1.174 174.936 176.000 0.183 0.000 1.025 63 Q CA -0.527 55.359 55.803 0.138 0.000 0.835 63 Q CB 0.444 29.245 28.738 0.105 0.000 1.207 63 Q HN 0.658 nan 8.270 nan 0.000 0.490 64 I N 3.757 124.409 120.570 0.136 0.000 2.312 64 I HA 0.273 4.444 4.170 0.001 0.000 0.290 64 I C -0.499 175.687 176.117 0.116 0.000 1.008 64 I CA -0.510 60.898 61.300 0.181 0.000 1.226 64 I CB -0.100 38.008 38.000 0.180 0.000 1.371 64 I HN 0.563 nan 8.210 nan 0.000 0.468 65 W N 4.680 126.019 121.300 0.066 0.000 2.438 65 W HA 0.454 5.114 4.660 0.001 0.000 0.324 65 W C 0.117 176.747 176.519 0.185 0.000 1.119 65 W CA -0.074 57.329 57.345 0.096 0.000 1.221 65 W CB 0.813 30.182 29.460 -0.151 0.000 1.253 65 W HN 0.376 nan 8.180 nan 0.000 0.555 66 D N 0.940 121.626 120.400 0.476 0.000 2.780 66 D HA 0.550 5.190 4.640 0.001 0.000 0.242 66 D C -1.065 175.397 176.300 0.271 0.000 1.135 66 D CA -0.206 53.991 54.000 0.327 0.000 0.859 66 D CB 2.007 42.904 40.800 0.160 0.000 1.530 66 D HN 0.196 nan 8.370 nan 0.000 0.493 67 T N 0.922 115.528 114.554 0.087 0.000 2.821 67 T HA 0.703 5.053 4.350 0.001 0.000 0.306 67 T C -1.044 173.599 174.700 -0.096 0.000 1.313 67 T CA -0.340 61.703 62.100 -0.095 0.000 1.012 67 T CB 1.009 69.621 68.868 -0.426 0.000 1.298 67 T HN 0.485 nan 8.240 nan 0.000 0.502 68 A N 0.965 123.739 122.820 -0.077 0.000 2.531 68 A HA 0.518 4.838 4.320 0.001 0.000 0.236 68 A C 0.901 178.469 177.584 -0.027 0.000 1.062 68 A CA 0.385 52.400 52.037 -0.036 0.000 0.760 68 A CB -0.419 18.575 19.000 -0.010 0.000 0.995 68 A HN 1.088 nan 8.150 nan 0.000 0.501 69 G N 1.084 109.893 108.800 0.015 0.000 2.365 69 G HA2 0.510 4.470 3.960 0.001 0.000 0.293 69 G HA3 0.510 4.470 3.960 0.001 0.000 0.293 69 G C -0.600 174.479 174.900 0.298 0.000 1.128 69 G CA -0.251 44.910 45.100 0.100 0.000 0.971 69 G HN 0.639 nan 8.290 nan 0.000 0.422 70 L N 2.203 123.690 121.223 0.440 0.000 2.505 70 L HA 0.337 4.677 4.340 0.001 0.000 0.266 70 L C 0.589 177.600 176.870 0.236 0.000 0.954 70 L CA -0.771 54.230 54.840 0.267 0.000 0.852 70 L CB 2.536 44.671 42.059 0.128 0.000 1.282 70 L HN 0.471 nan 8.230 nan 0.000 0.403 71 E N 1.283 121.500 120.200 0.028 0.000 2.299 71 E HA 0.009 4.359 4.350 0.001 0.000 0.193 71 E C 0.790 177.377 176.600 -0.022 0.000 0.998 71 E CA 0.001 56.304 56.400 -0.161 0.000 0.851 71 E CB 0.353 29.884 29.700 -0.282 0.000 0.795 71 E HN 0.440 nan 8.360 nan 0.000 0.492 72 R N 1.216 121.733 120.500 0.029 0.000 2.697 72 R HA -0.093 4.247 4.340 0.001 0.000 0.265 72 R C -0.339 176.022 176.300 0.103 0.000 1.009 72 R CA 0.077 56.218 56.100 0.068 0.000 1.099 72 R CB 0.162 30.497 30.300 0.059 0.000 0.965 72 R HN -0.013 nan 8.270 nan 0.000 0.428 73 Y N 3.123 123.433 120.300 0.016 0.000 2.411 73 Y HA 0.157 4.707 4.550 0.001 0.000 0.333 73 Y C -0.448 175.454 175.900 0.003 0.000 1.186 73 Y CA 0.312 58.416 58.100 0.008 0.000 1.381 73 Y CB 0.632 39.094 38.460 0.002 0.000 1.273 73 Y HN 0.534 nan 8.280 nan 0.000 0.546 74 R N 3.543 123.524 120.500 -0.866 0.000 2.651 74 R HA 0.532 4.872 4.340 0.001 0.000 0.278 74 R C 0.529 176.236 176.300 -0.987 0.000 1.010 74 R CA -0.200 55.497 56.100 -0.672 0.000 0.896 74 R CB 1.666 31.776 30.300 -0.316 0.000 1.211 74 R HN 0.796 nan 8.270 nan 0.000 0.456 75 A N 2.148 124.657 122.820 -0.519 0.000 1.927 75 A HA -0.237 4.083 4.320 0.001 0.000 0.220 75 A C 1.780 179.239 177.584 -0.208 0.000 1.185 75 A CA 2.378 54.261 52.037 -0.257 0.000 0.639 75 A CB -0.816 18.141 19.000 -0.072 0.000 0.820 75 A HN 0.724 nan 8.150 nan 0.000 0.451 76 I N -2.800 117.653 120.570 -0.196 0.000 2.830 76 I HA -0.026 4.144 4.170 0.001 0.000 0.263 76 I C 1.823 177.874 176.117 -0.110 0.000 1.230 76 I CA 1.790 63.018 61.300 -0.120 0.000 1.480 76 I CB -1.442 36.506 38.000 -0.087 0.000 1.095 76 I HN 0.039 nan 8.210 nan 0.000 0.455 77 T N 0.451 114.897 114.554 -0.179 0.000 2.635 77 T HA -0.258 4.092 4.350 0.001 0.000 0.267 77 T C 2.036 176.803 174.700 0.112 0.000 1.040 77 T CA 2.396 64.468 62.100 -0.046 0.000 1.156 77 T CB -0.525 68.256 68.868 -0.145 0.000 0.863 77 T HN 0.640 nan 8.240 nan 0.000 0.430 78 S N 1.116 116.827 115.700 0.020 0.000 2.383 78 S HA 0.001 4.472 4.470 0.001 0.000 0.227 78 S C 2.327 176.963 174.600 0.061 0.000 1.026 78 S CA 1.229 59.474 58.200 0.075 0.000 0.981 78 S CB -0.471 62.755 63.200 0.042 0.000 0.818 78 S HN 0.493 nan 8.310 nan 0.000 0.472 79 A N -0.405 122.415 122.820 0.001 0.000 2.067 79 A HA 0.057 4.377 4.320 0.001 0.000 0.219 79 A C 1.928 179.404 177.584 -0.180 0.000 1.158 79 A CA 1.204 53.197 52.037 -0.074 0.000 0.661 79 A CB -0.892 18.067 19.000 -0.068 0.000 0.801 79 A HN 0.751 nan 8.150 nan 0.000 0.452 80 Y N -1.124 119.011 120.300 -0.276 0.000 2.243 80 Y HA -0.117 4.434 4.550 0.001 0.000 0.293 80 Y C 1.847 177.465 175.900 -0.469 0.000 1.124 80 Y CA 1.559 59.386 58.100 -0.456 0.000 1.159 80 Y CB -0.256 37.956 38.460 -0.413 0.000 1.008 80 Y HN 0.376 nan 8.280 nan 0.000 0.527 81 Y N 0.126 120.362 120.300 -0.106 0.000 2.475 81 Y HA 0.080 4.630 4.550 0.001 0.000 0.289 81 Y C 1.262 177.057 175.900 -0.175 0.000 1.121 81 Y CA 0.494 58.508 58.100 -0.142 0.000 1.257 81 Y CB -0.357 38.118 38.460 0.026 0.000 1.026 81 Y HN -0.186 nan 8.280 nan 0.000 0.555 82 R N 0.889 121.369 120.500 -0.033 0.000 2.486 82 R HA 0.055 4.396 4.340 0.001 0.000 0.303 82 R C 1.251 177.475 176.300 -0.127 0.000 0.958 82 R CA 1.121 57.182 56.100 -0.066 0.000 1.077 82 R CB -0.341 29.911 30.300 -0.080 0.000 0.921 82 R HN 0.595 nan 8.270 nan 0.000 0.406 83 G N 2.295 111.055 108.800 -0.067 0.000 2.196 83 G HA2 -0.372 3.589 3.960 0.001 0.000 0.268 83 G HA3 -0.372 3.589 3.960 0.001 0.000 0.268 83 G C 0.180 175.037 174.900 -0.072 0.000 0.975 83 G CA 0.308 45.371 45.100 -0.060 0.000 0.648 83 G HN 0.954 nan 8.290 nan 0.000 0.538 84 A N 0.063 122.822 122.820 -0.102 0.000 2.491 84 A HA 0.602 4.923 4.320 0.001 0.000 0.261 84 A C 1.561 179.113 177.584 -0.053 0.000 1.101 84 A CA 0.658 52.637 52.037 -0.097 0.000 0.772 84 A CB 0.618 19.538 19.000 -0.132 0.000 1.043 84 A HN 1.588 nan 8.150 nan 0.000 0.501 85 V N 1.101 120.976 119.914 -0.064 0.000 3.650 85 V HA 0.550 4.670 4.120 0.001 0.000 0.271 85 V C 0.780 176.805 176.094 -0.114 0.000 1.281 85 V CA 0.592 62.819 62.300 -0.121 0.000 1.120 85 V CB -0.760 30.910 31.823 -0.256 0.000 0.856 85 V HN 1.165 nan 8.190 nan 0.000 0.443 86 G N -0.813 107.953 108.800 -0.058 0.000 2.704 86 G HA2 0.769 4.730 3.960 0.001 0.000 0.293 86 G HA3 0.769 4.730 3.960 0.001 0.000 0.293 86 G C -1.494 173.401 174.900 -0.008 0.000 1.421 86 G CA -0.254 44.824 45.100 -0.036 0.000 0.870 86 G HN 0.861 nan 8.290 nan 0.000 0.492 87 A N 0.708 123.528 122.820 0.001 0.000 2.381 87 A HA 0.725 5.045 4.320 0.001 0.000 0.299 87 A C -0.699 176.873 177.584 -0.020 0.000 1.049 87 A CA -0.537 51.508 52.037 0.014 0.000 0.715 87 A CB 1.126 20.174 19.000 0.080 0.000 1.222 87 A HN 0.698 nan 8.150 nan 0.000 0.428 88 L N 3.142 124.332 121.223 -0.055 0.000 2.261 88 L HA 0.324 4.665 4.340 0.001 0.000 0.289 88 L C -0.596 176.236 176.870 -0.064 0.000 1.059 88 L CA -0.678 54.097 54.840 -0.107 0.000 0.816 88 L CB 1.027 42.948 42.059 -0.231 0.000 1.191 88 L HN 0.626 nan 8.230 nan 0.000 0.431 89 L N 6.265 127.474 121.223 -0.022 0.000 2.262 89 L HA 0.515 4.855 4.340 0.001 0.000 0.288 89 L C -0.369 176.523 176.870 0.036 0.000 1.035 89 L CA -0.135 54.705 54.840 -0.000 0.000 0.820 89 L CB 1.376 43.488 42.059 0.088 0.000 1.204 89 L HN 0.199 nan 8.230 nan 0.000 0.424 90 V N 6.367 126.270 119.914 -0.018 0.000 2.667 90 V HA 0.605 4.726 4.120 0.001 0.000 0.308 90 V C -0.585 175.585 176.094 0.126 0.000 1.048 90 V CA -0.570 61.727 62.300 -0.005 0.000 0.928 90 V CB 1.548 33.322 31.823 -0.082 0.000 1.004 90 V HN 0.763 nan 8.190 nan 0.000 0.444 91 Y N -0.178 120.129 120.300 0.013 0.000 2.615 91 Y HA 0.753 5.304 4.550 0.001 0.000 0.341 91 Y C -0.904 175.019 175.900 0.038 0.000 1.089 91 Y CA -1.443 56.686 58.100 0.048 0.000 1.049 91 Y CB 1.518 40.045 38.460 0.112 0.000 1.296 91 Y HN 0.521 nan 8.280 nan 0.000 0.470 92 D N 2.003 122.478 120.400 0.124 0.000 2.317 92 D HA 0.146 4.787 4.640 0.001 0.000 0.234 92 D C 0.741 177.103 176.300 0.104 0.000 1.112 92 D CA -0.534 53.488 54.000 0.036 0.000 0.840 92 D CB 1.354 42.204 40.800 0.084 0.000 1.078 92 D HN 0.728 nan 8.370 nan 0.000 0.486 93 I N 2.204 122.759 120.570 -0.025 0.000 2.700 93 I HA 0.020 4.190 4.170 0.001 0.000 0.261 93 I C 1.501 177.684 176.117 0.110 0.000 1.219 93 I CA 1.050 62.396 61.300 0.076 0.000 1.463 93 I CB -0.257 37.739 38.000 -0.007 0.000 1.092 93 I HN 0.294 nan 8.210 nan 0.000 0.452 94 A N 0.726 123.597 122.820 0.085 0.000 2.370 94 A HA 0.331 4.651 4.320 0.001 0.000 0.238 94 A C 0.597 178.244 177.584 0.106 0.000 1.289 94 A CA -0.232 51.857 52.037 0.087 0.000 0.885 94 A CB -0.346 18.692 19.000 0.063 0.000 0.961 94 A HN 0.423 nan 8.150 nan 0.000 0.499 95 K N -0.180 120.303 120.400 0.138 0.000 2.740 95 K HA 0.151 4.471 4.320 0.001 0.000 0.246 95 K C -0.146 176.566 176.600 0.186 0.000 1.021 95 K CA -0.579 55.797 56.287 0.149 0.000 1.021 95 K CB 0.626 33.203 32.500 0.129 0.000 1.233 95 K HN 0.381 nan 8.250 nan 0.000 0.497 96 H N 2.374 121.511 119.070 0.112 0.000 2.390 96 H HA -0.144 4.412 4.556 0.001 0.000 0.298 96 H C 1.635 177.046 175.328 0.139 0.000 1.106 96 H CA 1.728 57.850 56.048 0.123 0.000 1.297 96 H CB 0.568 30.379 29.762 0.081 0.000 1.375 96 H HN 0.496 nan 8.280 nan 0.000 0.509 97 L N 1.306 122.637 121.223 0.179 0.000 2.051 97 L HA -0.204 4.136 4.340 0.001 0.000 0.214 97 L C 2.858 179.774 176.870 0.077 0.000 1.076 97 L CA 2.702 57.613 54.840 0.119 0.000 0.758 97 L CB -1.311 40.816 42.059 0.114 0.000 0.890 97 L HN 0.503 nan 8.230 nan 0.000 0.433 98 T N -3.759 110.867 114.554 0.120 0.000 2.867 98 T HA -0.266 4.084 4.350 0.001 0.000 0.268 98 T C 1.914 176.685 174.700 0.118 0.000 1.057 98 T CA 1.422 63.621 62.100 0.165 0.000 1.136 98 T CB -0.920 68.076 68.868 0.213 0.000 0.874 98 T HN 0.455 nan 8.240 nan 0.000 0.466 99 Y N 2.157 122.351 120.300 -0.176 0.000 2.163 99 Y HA 0.051 4.601 4.550 0.001 0.000 0.288 99 Y C 2.353 177.988 175.900 -0.442 0.000 1.136 99 Y CA 1.492 59.280 58.100 -0.520 0.000 1.147 99 Y CB -0.472 37.523 38.460 -0.775 0.000 0.987 99 Y HN 0.319 nan 8.280 nan 0.000 0.509 100 E N -0.051 119.923 120.200 -0.377 0.000 2.086 100 E HA -0.268 4.082 4.350 0.001 0.000 0.200 100 E C 1.583 178.039 176.600 -0.240 0.000 1.012 100 E CA 1.471 57.695 56.400 -0.294 0.000 0.812 100 E CB -0.279 29.385 29.700 -0.060 0.000 0.743 100 E HN 0.466 nan 8.360 nan 0.000 0.453 101 N N 0.443 119.077 118.700 -0.110 0.000 2.571 101 N HA -0.065 4.676 4.740 0.001 0.000 0.189 101 N C 1.485 177.012 175.510 0.028 0.000 1.154 101 N CA 0.226 53.251 53.050 -0.042 0.000 0.907 101 N CB 0.235 38.757 38.487 0.057 0.000 0.977 101 N HN 0.023 nan 8.380 nan 0.000 0.449 102 V N 1.201 121.081 119.914 -0.057 0.000 2.261 102 V HA -0.231 3.889 4.120 0.001 0.000 0.246 102 V C 2.421 178.565 176.094 0.083 0.000 1.047 102 V CA 1.559 63.885 62.300 0.043 0.000 1.015 102 V CB -0.443 31.239 31.823 -0.236 0.000 0.642 102 V HN 0.363 nan 8.190 nan 0.000 0.446 103 E N 0.212 120.398 120.200 -0.024 0.000 2.136 103 E HA -0.325 4.026 4.350 0.001 0.000 0.208 103 E C 2.392 178.997 176.600 0.007 0.000 1.035 103 E CA 1.880 58.312 56.400 0.053 0.000 0.838 103 E CB -0.043 29.657 29.700 -0.001 0.000 0.748 103 E HN 0.470 nan 8.360 nan 0.000 0.459 104 R N -0.485 119.965 120.500 -0.083 0.000 2.096 104 R HA -0.156 4.185 4.340 0.001 0.000 0.235 104 R C 2.052 178.238 176.300 -0.189 0.000 1.127 104 R CA 1.450 57.434 56.100 -0.193 0.000 0.968 104 R CB -1.025 29.068 30.300 -0.345 0.000 0.861 104 R HN 0.445 nan 8.270 nan 0.000 0.440 105 W N 1.269 122.592 121.300 0.038 0.000 2.418 105 W HA 0.084 4.745 4.660 0.001 0.000 0.292 105 W C 2.214 178.773 176.519 0.068 0.000 1.213 105 W CA 0.039 57.429 57.345 0.076 0.000 1.283 105 W CB -0.393 29.125 29.460 0.096 0.000 1.119 105 W HN -0.064 nan 8.180 nan 0.000 0.542 106 L N 0.615 121.999 121.223 0.269 0.000 2.051 106 L HA -0.307 4.034 4.340 0.001 0.000 0.214 106 L C 2.486 179.389 176.870 0.057 0.000 1.076 106 L CA 1.572 56.502 54.840 0.150 0.000 0.758 106 L CB -0.798 41.336 42.059 0.125 0.000 0.890 106 L HN -0.050 nan 8.230 nan 0.000 0.433 107 K N 0.160 120.569 120.400 0.015 0.000 2.025 107 K HA -0.178 4.143 4.320 0.001 0.000 0.207 107 K C 2.021 178.550 176.600 -0.118 0.000 1.049 107 K CA 1.266 57.517 56.287 -0.059 0.000 0.933 107 K CB -0.180 32.275 32.500 -0.076 0.000 0.714 107 K HN 0.090 nan 8.250 nan 0.000 0.438 108 E N 0.443 120.606 120.200 -0.061 0.000 2.086 108 E HA -0.228 4.122 4.350 0.001 0.000 0.200 108 E C 1.996 178.485 176.600 -0.184 0.000 1.012 108 E CA 1.745 58.118 56.400 -0.046 0.000 0.812 108 E CB -0.205 29.649 29.700 0.257 0.000 0.743 108 E HN 0.350 nan 8.360 nan 0.000 0.453 109 L N -0.040 121.150 121.223 -0.055 0.000 2.056 109 L HA -0.152 4.188 4.340 0.001 0.000 0.207 109 L C 2.768 179.536 176.870 -0.171 0.000 1.078 109 L CA 0.922 55.688 54.840 -0.123 0.000 0.749 109 L CB -0.296 41.795 42.059 0.054 0.000 0.901 109 L HN 0.028 nan 8.230 nan 0.000 0.433 110 R N 0.090 120.509 120.500 -0.136 0.000 2.094 110 R HA -0.189 4.151 4.340 0.001 0.000 0.239 110 R C 1.911 178.082 176.300 -0.214 0.000 1.137 110 R CA 1.926 57.943 56.100 -0.139 0.000 0.943 110 R CB -0.441 29.793 30.300 -0.110 0.000 0.850 110 R HN 0.378 nan 8.270 nan 0.000 0.433 111 D N -1.177 119.010 120.400 -0.354 0.000 2.178 111 D HA -0.096 4.545 4.640 0.001 0.000 0.202 111 D C 1.470 177.447 176.300 -0.537 0.000 0.974 111 D CA 1.478 55.157 54.000 -0.535 0.000 0.841 111 D CB 0.003 40.294 40.800 -0.848 0.000 0.953 111 D HN 0.531 nan 8.370 nan 0.000 0.478 112 H N -0.863 118.046 119.070 -0.270 0.000 2.735 112 H HA 0.473 5.029 4.556 0.001 0.000 0.250 112 H C 0.704 175.812 175.328 -0.366 0.000 0.948 112 H CA 0.172 56.000 56.048 -0.367 0.000 1.137 112 H CB 0.507 29.943 29.762 -0.543 0.000 1.440 112 H HN -0.016 nan 8.280 nan 0.000 0.444 113 A N 1.208 123.821 122.820 -0.346 0.000 2.296 113 A HA 0.126 4.446 4.320 0.001 0.000 0.264 113 A C -0.279 177.280 177.584 -0.042 0.000 1.097 113 A CA -0.362 51.618 52.037 -0.095 0.000 0.811 113 A CB 0.095 19.097 19.000 0.004 0.000 1.072 113 A HN 0.378 nan 8.150 nan 0.000 0.495 114 D N -0.237 120.161 120.400 -0.003 0.000 2.449 114 D HA 0.091 4.732 4.640 0.001 0.000 0.236 114 D C 1.596 177.880 176.300 -0.028 0.000 1.149 114 D CA 1.026 55.017 54.000 -0.016 0.000 0.878 114 D CB 0.723 41.514 40.800 -0.015 0.000 1.198 114 D HN 0.481 nan 8.370 nan 0.000 0.446 115 S N 2.276 117.957 115.700 -0.032 0.000 2.399 115 S HA -0.203 4.267 4.470 0.001 0.000 0.231 115 S C 1.285 175.865 174.600 -0.033 0.000 1.022 115 S CA 0.958 59.137 58.200 -0.035 0.000 0.983 115 S CB -0.295 62.885 63.200 -0.034 0.000 0.803 115 S HN 0.574 nan 8.310 nan 0.000 0.480 116 N N 0.791 119.470 118.700 -0.035 0.000 2.314 116 N HA 0.378 5.118 4.740 0.001 0.000 0.200 116 N C -0.096 175.386 175.510 -0.047 0.000 1.135 116 N CA -0.123 52.901 53.050 -0.042 0.000 0.835 116 N CB -0.117 38.341 38.487 -0.048 0.000 0.989 116 N HN 0.522 nan 8.380 nan 0.000 0.478 117 I N 1.419 121.968 120.570 -0.035 0.000 2.742 117 I HA -0.077 4.093 4.170 0.001 0.000 0.287 117 I C -0.215 175.884 176.117 -0.029 0.000 1.186 117 I CA -0.093 61.188 61.300 -0.030 0.000 1.417 117 I CB 0.484 38.486 38.000 0.003 0.000 1.377 117 I HN -0.207 nan 8.210 nan 0.000 0.556 118 V N 9.143 129.029 119.914 -0.047 0.000 2.485 118 V HA 0.107 4.227 4.120 0.001 0.000 0.287 118 V C 0.617 176.702 176.094 -0.016 0.000 1.022 118 V CA 0.455 62.732 62.300 -0.038 0.000 1.067 118 V CB 0.150 31.938 31.823 -0.059 0.000 0.967 118 V HN 0.501 nan 8.190 nan 0.000 0.479 122 V N 3.594 123.538 119.914 0.050 0.000 2.482 122 V HA 0.757 4.877 4.120 0.001 0.000 0.295 122 V C 0.532 176.395 176.094 -0.385 0.000 1.026 122 V CA -0.095 62.084 62.300 -0.201 0.000 0.856 122 V CB 1.690 33.373 31.823 -0.234 0.000 1.001 122 V HN 0.937 nan 8.190 nan 0.000 0.424 123 G N 2.937 111.355 108.800 -0.637 0.000 2.350 123 G HA2 0.451 4.411 3.960 0.001 0.000 0.306 123 G HA3 0.451 4.411 3.960 0.001 0.000 0.306 123 G C -0.420 174.130 174.900 -0.584 0.000 1.094 123 G CA -0.212 44.196 45.100 -1.154 0.000 0.953 123 G HN 0.643 nan 8.290 nan 0.000 0.420 124 N N 0.964 119.373 118.700 -0.485 0.000 2.518 124 N HA 0.359 5.099 4.740 0.001 0.000 0.284 124 N C 0.558 175.968 175.510 -0.166 0.000 1.230 124 N CA -0.744 52.158 53.050 -0.247 0.000 0.941 124 N CB 0.768 39.160 38.487 -0.158 0.000 1.219 124 N HN 0.496 nan 8.380 nan 0.000 0.560 125 K N -1.132 119.213 120.400 -0.091 0.000 3.230 125 K HA -0.177 4.143 4.320 0.001 0.000 0.285 125 K C 0.506 177.070 176.600 -0.061 0.000 1.196 125 K CA 0.789 57.044 56.287 -0.054 0.000 0.838 125 K CB -2.560 29.930 32.500 -0.018 0.000 1.262 125 K HN 0.632 nan 8.250 nan 0.000 0.492 126 S N 0.747 116.400 115.700 -0.079 0.000 2.488 126 S HA -0.200 4.270 4.470 0.001 0.000 0.246 126 S C 1.451 176.026 174.600 -0.042 0.000 0.992 126 S CA 1.479 59.644 58.200 -0.057 0.000 0.963 126 S CB -0.283 62.879 63.200 -0.064 0.000 0.754 126 S HN 0.518 nan 8.310 nan 0.000 0.519 127 D N 1.401 121.767 120.400 -0.057 0.000 2.312 127 D HA -0.080 4.560 4.640 0.001 0.000 0.211 127 D C 0.962 177.231 176.300 -0.051 0.000 0.964 127 D CA 0.411 54.373 54.000 -0.062 0.000 0.877 127 D CB -0.325 40.419 40.800 -0.094 0.000 0.924 127 D HN 0.458 nan 8.370 nan 0.000 0.515 128 L N 1.941 123.146 121.223 -0.030 0.000 2.796 128 L HA 0.239 4.579 4.340 0.001 0.000 0.235 128 L C 2.131 179.015 176.870 0.024 0.000 1.344 128 L CA -0.394 54.438 54.840 -0.013 0.000 1.245 128 L CB -0.017 42.044 42.059 0.004 0.000 1.556 128 L HN 0.003 nan 8.230 nan 0.000 0.423 129 R N -2.140 118.380 120.500 0.034 0.000 2.153 129 R HA -0.132 4.209 4.340 0.001 0.000 0.218 129 R C 1.487 177.885 176.300 0.164 0.000 1.072 129 R CA 0.726 56.876 56.100 0.083 0.000 0.990 129 R CB -0.283 30.060 30.300 0.072 0.000 0.889 129 R HN 0.313 nan 8.270 nan 0.000 0.452 130 H N 1.523 120.597 119.070 0.006 0.000 2.353 130 H HA -0.043 4.514 4.556 0.001 0.000 0.298 130 H C 1.299 176.636 175.328 0.014 0.000 1.103 130 H CA 1.528 57.582 56.048 0.009 0.000 1.293 130 H CB -0.056 29.712 29.762 0.009 0.000 1.372 130 H HN 0.175 nan 8.280 nan 0.000 0.501 131 L N 0.634 121.947 121.223 0.150 0.000 2.848 131 L HA 0.185 4.526 4.340 0.001 0.000 0.240 131 L C 0.812 177.727 176.870 0.076 0.000 1.232 131 L CA -0.290 54.609 54.840 0.097 0.000 1.031 131 L CB 0.177 42.286 42.059 0.082 0.000 1.338 131 L HN 0.004 nan 8.230 nan 0.000 0.509 132 R N 1.131 121.674 120.500 0.072 0.000 2.489 132 R HA 0.240 4.580 4.340 0.001 0.000 0.287 132 R C 0.774 177.114 176.300 0.066 0.000 1.053 132 R CA 0.669 56.807 56.100 0.064 0.000 1.036 132 R CB 0.973 31.306 30.300 0.055 0.000 0.966 132 R HN 0.231 nan 8.270 nan 0.000 0.432 133 A N 4.436 127.307 122.820 0.085 0.000 2.358 133 A HA 0.221 4.541 4.320 0.001 0.000 0.223 133 A C -0.389 177.270 177.584 0.125 0.000 1.218 133 A CA -0.111 51.990 52.037 0.107 0.000 0.942 133 A CB 0.788 19.875 19.000 0.144 0.000 1.005 133 A HN 0.407 nan 8.150 nan 0.000 0.514 134 V N 1.761 121.721 119.914 0.078 0.000 2.357 134 V HA 0.297 4.418 4.120 0.001 0.000 0.281 134 V C -2.848 173.234 176.094 -0.019 0.000 1.015 134 V CA -1.960 60.328 62.300 -0.020 0.000 0.827 134 V CB 1.094 32.861 31.823 -0.094 0.000 1.018 134 V HN 0.105 nan 8.190 nan 0.000 0.432 135 P HA 0.008 nan 4.420 nan 0.000 0.261 135 P C 1.121 178.405 177.300 -0.026 0.000 1.165 135 P CA 0.710 63.795 63.100 -0.025 0.000 0.759 135 P CB 0.574 32.254 31.700 -0.034 0.000 0.772 136 T N 0.963 115.542 114.554 0.041 0.000 2.857 136 T HA -0.116 4.234 4.350 0.001 0.000 0.266 136 T C 1.167 175.846 174.700 -0.035 0.000 1.048 136 T CA 1.466 63.635 62.100 0.115 0.000 1.139 136 T CB -0.433 68.531 68.868 0.160 0.000 0.874 136 T HN 0.549 nan 8.240 nan 0.000 0.455 137 D N 1.636 122.013 120.400 -0.039 0.000 2.123 137 D HA -0.138 4.502 4.640 0.001 0.000 0.200 137 D C 2.047 178.287 176.300 -0.099 0.000 0.976 137 D CA 1.000 54.962 54.000 -0.065 0.000 0.831 137 D CB -0.265 40.522 40.800 -0.021 0.000 0.974 137 D HN 0.545 nan 8.370 nan 0.000 0.469 138 E N 1.971 122.127 120.200 -0.073 0.000 2.015 138 E HA -0.141 4.210 4.350 0.001 0.000 0.191 138 E C 2.282 178.858 176.600 -0.039 0.000 0.991 138 E CA 1.211 57.589 56.400 -0.037 0.000 0.802 138 E CB -0.219 29.460 29.700 -0.034 0.000 0.759 138 E HN 0.139 nan 8.360 nan 0.000 0.447 139 A N 1.553 124.281 122.820 -0.154 0.000 1.915 139 A HA -0.320 4.000 4.320 0.001 0.000 0.220 139 A C 2.318 179.699 177.584 -0.339 0.000 1.198 139 A CA 2.334 54.300 52.037 -0.119 0.000 0.647 139 A CB -0.881 18.139 19.000 0.033 0.000 0.825 139 A HN 0.409 nan 8.150 nan 0.000 0.456 140 R N -0.575 119.469 120.500 -0.760 0.000 2.092 140 R HA 0.038 4.378 4.340 0.001 0.000 0.231 140 R C 2.237 178.379 176.300 -0.263 0.000 1.119 140 R CA 1.490 57.089 56.100 -0.835 0.000 0.970 140 R CB -0.473 29.392 30.300 -0.725 0.000 0.864 140 R HN 0.407 nan 8.270 nan 0.000 0.440 141 A N 0.655 123.396 122.820 -0.133 0.000 1.858 141 A HA -0.185 4.136 4.320 0.001 0.000 0.216 141 A C 2.050 179.646 177.584 0.019 0.000 1.190 141 A CA 1.404 53.420 52.037 -0.036 0.000 0.617 141 A CB -0.954 18.046 19.000 0.000 0.000 0.827 141 A HN 0.538 nan 8.150 nan 0.000 0.443 142 F N 0.988 120.908 119.950 -0.049 0.000 2.065 142 F HA -0.189 4.338 4.527 0.001 0.000 0.298 142 F C 2.565 178.361 175.800 -0.007 0.000 1.112 142 F CA 1.681 59.679 58.000 -0.004 0.000 1.212 142 F CB -0.398 38.641 39.000 0.066 0.000 0.975 142 F HN 0.268 nan 8.300 nan 0.000 0.476 143 A N -0.171 122.745 122.820 0.160 0.000 1.865 143 A HA -0.265 4.056 4.320 0.001 0.000 0.217 143 A C 2.032 179.606 177.584 -0.017 0.000 1.191 143 A CA 1.981 54.084 52.037 0.109 0.000 0.623 143 A CB -1.123 18.025 19.000 0.247 0.000 0.826 143 A HN 0.503 nan 8.150 nan 0.000 0.444 144 E N 0.015 120.195 120.200 -0.034 0.000 2.070 144 E HA -0.259 4.091 4.350 0.001 0.000 0.197 144 E C 2.055 178.604 176.600 -0.085 0.000 1.004 144 E CA 2.051 58.426 56.400 -0.043 0.000 0.805 144 E CB -0.202 29.474 29.700 -0.041 0.000 0.744 144 E HN 0.780 nan 8.360 nan 0.000 0.451 145 K N -0.114 120.203 120.400 -0.137 0.000 2.097 145 K HA -0.097 4.223 4.320 0.001 0.000 0.206 145 K C 1.112 177.579 176.600 -0.220 0.000 1.049 145 K CA 1.632 57.815 56.287 -0.174 0.000 0.933 145 K CB -0.071 32.313 32.500 -0.193 0.000 0.717 145 K HN 0.009 nan 8.250 nan 0.000 0.442 146 N N 0.673 119.186 118.700 -0.312 0.000 2.313 146 N HA 0.046 4.787 4.740 0.001 0.000 0.207 146 N C 0.112 175.540 175.510 -0.138 0.000 1.141 146 N CA 0.808 53.689 53.050 -0.281 0.000 0.830 146 N CB 0.904 39.111 38.487 -0.465 0.000 1.008 146 N HN 0.581 nan 8.380 nan 0.000 0.481 147 G N 1.102 109.845 108.800 -0.096 0.000 2.198 147 G HA2 -0.271 3.689 3.960 0.001 0.000 0.260 147 G HA3 -0.271 3.689 3.960 0.001 0.000 0.260 147 G C -0.091 174.799 174.900 -0.017 0.000 1.025 147 G CA 0.127 45.198 45.100 -0.048 0.000 0.769 147 G HN 0.300 nan 8.290 nan 0.000 0.507 148 L N 0.385 121.609 121.223 0.001 0.000 2.309 148 L HA 0.593 4.933 4.340 0.001 0.000 0.282 148 L C 1.122 178.046 176.870 0.091 0.000 1.036 148 L CA -0.819 54.055 54.840 0.056 0.000 0.806 148 L CB 1.714 43.836 42.059 0.106 0.000 1.220 148 L HN 0.126 nan 8.230 nan 0.000 0.429 149 S N 1.805 117.555 115.700 0.084 0.000 2.566 149 S HA 0.318 4.788 4.470 0.001 0.000 0.280 149 S C -0.708 174.007 174.600 0.192 0.000 1.343 149 S CA 0.085 58.347 58.200 0.103 0.000 1.036 149 S CB 0.194 63.420 63.200 0.043 0.000 0.866 149 S HN 0.398 nan 8.310 nan 0.000 0.526 150 F N 3.176 123.147 119.950 0.036 0.000 2.628 150 F HA 0.775 5.303 4.527 0.001 0.000 0.309 150 F C -1.132 174.687 175.800 0.032 0.000 1.108 150 F CA -0.765 57.272 58.000 0.061 0.000 0.971 150 F CB 0.974 40.037 39.000 0.104 0.000 1.279 150 F HN 0.529 nan 8.300 nan 0.000 0.441 151 I N 3.400 123.353 120.570 -1.027 0.000 2.882 151 I HA 0.333 4.504 4.170 0.001 0.000 0.298 151 I C -1.722 173.863 176.117 -0.887 0.000 1.462 151 I CA -0.188 60.668 61.300 -0.739 0.000 1.000 151 I CB 2.370 40.170 38.000 -0.332 0.000 1.340 151 I HN 0.725 nan 8.210 nan 0.000 0.462 152 E N 2.381 122.262 120.200 -0.532 0.000 2.207 152 E HA 0.686 5.036 4.350 0.001 0.000 0.270 152 E C -1.254 175.207 176.600 -0.232 0.000 0.927 152 E CA -0.590 55.597 56.400 -0.355 0.000 0.799 152 E CB 2.033 31.618 29.700 -0.191 0.000 1.172 152 E HN 0.627 nan 8.360 nan 0.000 0.404 153 T N -1.487 112.946 114.554 -0.202 0.000 2.865 153 T HA 0.557 4.907 4.350 0.001 0.000 0.294 153 T C -0.802 173.837 174.700 -0.103 0.000 1.119 153 T CA -0.899 61.121 62.100 -0.132 0.000 1.007 153 T CB 1.705 70.501 68.868 -0.120 0.000 1.225 153 T HN 0.232 nan 8.240 nan 0.000 0.515 154 S N -0.169 115.487 115.700 -0.074 0.000 2.756 154 S HA 0.596 5.067 4.470 0.001 0.000 0.303 154 S C 1.247 175.810 174.600 -0.061 0.000 1.135 154 S CA -0.151 58.002 58.200 -0.078 0.000 1.066 154 S CB 0.632 63.772 63.200 -0.100 0.000 1.008 154 S HN 1.211 nan 8.310 nan 0.000 0.482 155 A N 4.471 127.287 122.820 -0.007 0.000 1.978 155 A HA -0.028 4.293 4.320 0.001 0.000 0.220 155 A C 1.896 179.399 177.584 -0.136 0.000 1.170 155 A CA 1.738 53.815 52.037 0.067 0.000 0.636 155 A CB -0.617 18.525 19.000 0.236 0.000 0.810 155 A HN 0.991 nan 8.150 nan 0.000 0.448 156 L N -0.440 120.514 121.223 -0.448 0.000 2.044 156 L HA -0.055 4.286 4.340 0.001 0.000 0.205 156 L C 1.501 178.079 176.870 -0.486 0.000 1.075 156 L CA 2.497 56.739 54.840 -0.997 0.000 0.747 156 L CB -0.659 40.809 42.059 -0.985 0.000 0.903 156 L HN 0.245 nan 8.230 nan 0.000 0.435 157 D N -0.445 119.793 120.400 -0.270 0.000 2.149 157 D HA -0.048 4.593 4.640 0.001 0.000 0.201 157 D C 1.408 177.646 176.300 -0.103 0.000 0.972 157 D CA 1.357 55.262 54.000 -0.158 0.000 0.835 157 D CB 0.289 41.025 40.800 -0.107 0.000 0.966 157 D HN 0.486 nan 8.370 nan 0.000 0.476 158 S N -2.070 113.583 115.700 -0.079 0.000 2.659 158 S HA -0.146 4.325 4.470 0.001 0.000 0.264 158 S C 0.380 174.977 174.600 -0.004 0.000 1.310 158 S CA 0.625 58.815 58.200 -0.016 0.000 1.262 158 S CB -1.871 61.327 63.200 -0.005 0.000 1.548 158 S HN 0.228 nan 8.310 nan 0.000 0.657 159 T N 3.252 117.787 114.554 -0.031 0.000 2.704 159 T HA 0.205 4.556 4.350 0.001 0.000 0.271 159 T C 1.000 175.687 174.700 -0.021 0.000 1.000 159 T CA 1.192 63.276 62.100 -0.026 0.000 1.216 159 T CB -0.505 68.337 68.868 -0.042 0.000 0.961 159 T HN 0.622 nan 8.240 nan 0.000 0.515 160 N N 0.158 118.856 118.700 -0.004 0.000 2.936 160 N HA -0.230 4.510 4.740 0.001 0.000 0.236 160 N C 1.201 176.720 175.510 0.015 0.000 0.930 160 N CA 0.608 53.652 53.050 -0.009 0.000 0.966 160 N CB -1.345 37.109 38.487 -0.055 0.000 1.090 160 N HN 0.436 nan 8.380 nan 0.000 0.592 161 V N 0.512 120.463 119.914 0.062 0.000 2.252 161 V HA -0.302 3.819 4.120 0.001 0.000 0.249 161 V C 2.175 178.446 176.094 0.297 0.000 1.056 161 V CA 2.475 64.876 62.300 0.167 0.000 1.022 161 V CB -0.453 31.495 31.823 0.209 0.000 0.641 161 V HN 0.359 nan 8.190 nan 0.000 0.445 162 E N -0.110 120.260 120.200 0.284 0.000 2.031 162 E HA -0.209 4.141 4.350 0.001 0.000 0.193 162 E C 2.338 179.083 176.600 0.243 0.000 0.994 162 E CA 1.358 57.974 56.400 0.359 0.000 0.800 162 E CB -0.406 29.441 29.700 0.245 0.000 0.752 162 E HN 0.580 nan 8.360 nan 0.000 0.447 163 A N 1.221 124.117 122.820 0.127 0.000 1.940 163 A HA -0.217 4.103 4.320 0.001 0.000 0.219 163 A C 2.320 179.906 177.584 0.004 0.000 1.176 163 A CA 1.875 53.950 52.037 0.062 0.000 0.631 163 A CB -0.744 18.273 19.000 0.029 0.000 0.814 163 A HN 0.343 nan 8.150 nan 0.000 0.446 164 A N -0.831 121.957 122.820 -0.054 0.000 1.851 164 A HA -0.053 4.267 4.320 0.001 0.000 0.216 164 A C 1.995 179.414 177.584 -0.274 0.000 1.195 164 A CA 1.642 53.547 52.037 -0.220 0.000 0.622 164 A CB -0.906 17.874 19.000 -0.366 0.000 0.831 164 A HN 0.490 nan 8.150 nan 0.000 0.444 165 F N -0.222 119.568 119.950 -0.267 0.000 2.134 165 F HA -0.203 4.325 4.527 0.001 0.000 0.299 165 F C 2.835 178.542 175.800 -0.154 0.000 1.097 165 F CA 1.659 59.408 58.000 -0.417 0.000 1.264 165 F CB -0.279 37.959 39.000 -1.270 0.000 1.001 165 F HN 0.210 nan 8.300 nan 0.000 0.479 166 Q N 0.025 119.911 119.800 0.143 0.000 2.112 166 Q HA -0.190 4.151 4.340 0.001 0.000 0.206 166 Q C 2.186 178.236 176.000 0.083 0.000 0.987 166 Q CA 2.329 58.213 55.803 0.134 0.000 0.858 166 Q CB -0.684 28.131 28.738 0.128 0.000 0.905 166 Q HN 0.386 nan 8.270 nan 0.000 0.420 167 T N 1.088 115.662 114.554 0.034 0.000 2.809 167 T HA -0.027 4.323 4.350 0.001 0.000 0.260 167 T C 1.905 176.617 174.700 0.020 0.000 1.039 167 T CA 0.616 62.729 62.100 0.022 0.000 1.141 167 T CB -0.181 68.682 68.868 -0.008 0.000 0.869 167 T HN 0.231 nan 8.240 nan 0.000 0.437 168 I N 0.720 121.280 120.570 -0.018 0.000 2.286 168 I HA -0.133 4.037 4.170 0.001 0.000 0.248 168 I C 1.907 178.058 176.117 0.056 0.000 1.115 168 I CA 1.232 62.526 61.300 -0.011 0.000 1.392 168 I CB -0.016 37.943 38.000 -0.070 0.000 1.065 168 I HN 0.222 nan 8.210 nan 0.000 0.418 169 L N -0.452 120.843 121.223 0.120 0.000 2.109 169 L HA -0.164 4.177 4.340 0.001 0.000 0.207 169 L C 2.410 179.438 176.870 0.264 0.000 1.086 169 L CA 1.336 56.322 54.840 0.244 0.000 0.760 169 L CB -0.773 41.457 42.059 0.285 0.000 0.910 169 L HN 0.174 nan 8.230 nan 0.000 0.437 170 T N -1.021 113.639 114.554 0.177 0.000 2.821 170 T HA -0.183 4.167 4.350 0.001 0.000 0.267 170 T C 1.748 176.540 174.700 0.153 0.000 1.046 170 T CA 1.173 63.376 62.100 0.173 0.000 1.139 170 T CB -0.092 68.843 68.868 0.111 0.000 0.871 170 T HN 0.329 nan 8.240 nan 0.000 0.454 171 E N 0.320 120.574 120.200 0.090 0.000 2.150 171 E HA -0.019 4.331 4.350 0.001 0.000 0.193 171 E C 2.031 178.633 176.600 0.003 0.000 0.985 171 E CA 0.667 57.091 56.400 0.040 0.000 0.814 171 E CB -0.164 29.544 29.700 0.013 0.000 0.752 171 E HN 0.501 nan 8.360 nan 0.000 0.466 172 I N -0.048 120.517 120.570 -0.009 0.000 2.163 172 I HA -0.194 3.977 4.170 0.001 0.000 0.240 172 I C 1.614 177.663 176.117 -0.114 0.000 1.081 172 I CA 0.399 61.592 61.300 -0.178 0.000 1.353 172 I CB -0.363 37.380 38.000 -0.429 0.000 1.054 172 I HN 0.110 nan 8.210 nan 0.000 0.407 173 Y N 0.000 120.358 120.300 0.096 0.000 2.660 173 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 173 Y CA 0.000 58.202 58.100 0.171 0.000 1.940 173 Y CB 0.000 38.567 38.460 0.178 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758