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 247l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKAKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.768 176.300 -0.886 0.000 1.140 1 M CA 0.000 54.772 55.300 -0.880 0.000 0.988 1 M CB 0.000 31.685 32.600 -1.526 0.000 1.302 2 N N 2.220 120.482 118.700 -0.730 0.000 2.934 2 N HA 0.479 5.218 4.740 -0.001 0.000 0.253 2 N C -0.096 175.263 175.510 -0.251 0.000 1.466 2 N CA -0.776 52.076 53.050 -0.330 0.000 0.858 2 N CB 0.281 38.734 38.487 -0.056 0.000 1.459 2 N HN 0.568 nan 8.380 nan 0.000 0.532 3 I N -0.287 120.242 120.570 -0.069 0.000 2.248 3 I HA -0.065 4.104 4.170 -0.001 0.000 0.248 3 I C 1.074 177.035 176.117 -0.259 0.000 1.107 3 I CA 1.470 62.665 61.300 -0.174 0.000 1.373 3 I CB -0.574 37.276 38.000 -0.250 0.000 1.055 3 I HN 0.610 nan 8.210 nan 0.000 0.418 4 F N 0.854 120.737 119.950 -0.113 0.000 2.113 4 F HA -0.130 4.396 4.527 -0.001 0.000 0.297 4 F C 2.491 178.336 175.800 0.075 0.000 1.103 4 F CA 1.704 59.691 58.000 -0.020 0.000 1.248 4 F CB -0.738 38.221 39.000 -0.069 0.000 0.999 4 F HN 0.099 nan 8.300 nan 0.000 0.475 5 E N -0.124 120.141 120.200 0.107 0.000 2.150 5 E HA -0.244 4.105 4.350 -0.001 0.000 0.193 5 E C 2.189 178.732 176.600 -0.095 0.000 0.985 5 E CA 1.188 57.580 56.400 -0.013 0.000 0.814 5 E CB -0.279 29.342 29.700 -0.131 0.000 0.752 5 E HN 0.431 nan 8.360 nan 0.000 0.466 6 M N 0.678 120.145 119.600 -0.222 0.000 2.067 6 M HA -0.167 4.313 4.480 -0.001 0.000 0.260 6 M C 2.110 178.326 176.300 -0.139 0.000 1.069 6 M CA 1.506 56.596 55.300 -0.350 0.000 1.117 6 M CB 0.024 32.362 32.600 -0.436 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.303 120.863 121.223 -0.096 0.000 2.141 7 L HA -0.175 4.164 4.340 -0.001 0.000 0.209 7 L C 2.574 179.388 176.870 -0.093 0.000 1.094 7 L CA 0.923 55.701 54.840 -0.105 0.000 0.763 7 L CB -0.555 41.362 42.059 -0.236 0.000 0.908 7 L HN 0.324 nan 8.230 nan 0.000 0.437 8 R N 0.761 121.233 120.500 -0.046 0.000 2.120 8 R HA -0.129 4.210 4.340 -0.001 0.000 0.234 8 R C 1.993 178.262 176.300 -0.052 0.000 1.123 8 R CA 1.532 57.553 56.100 -0.130 0.000 0.975 8 R CB -0.401 29.869 30.300 -0.050 0.000 0.866 8 R HN 0.282 nan 8.270 nan 0.000 0.446 9 I N 0.257 120.836 120.570 0.015 0.000 2.286 9 I HA -0.199 3.971 4.170 -0.001 0.000 0.245 9 I C 1.358 177.522 176.117 0.079 0.000 1.104 9 I CA 1.324 62.664 61.300 0.066 0.000 1.397 9 I CB -0.208 37.895 38.000 0.171 0.000 1.072 9 I HN 0.176 nan 8.210 nan 0.000 0.417 10 D N 0.436 120.904 120.400 0.113 0.000 2.183 10 D HA -0.124 4.515 4.640 -0.001 0.000 0.203 10 D C 1.994 178.342 176.300 0.081 0.000 0.969 10 D CA 1.073 55.145 54.000 0.121 0.000 0.842 10 D CB 0.007 40.910 40.800 0.172 0.000 0.957 10 D HN 0.336 nan 8.370 nan 0.000 0.484 11 E N -0.091 120.134 120.200 0.042 0.000 2.389 11 E HA 0.234 4.584 4.350 -0.001 0.000 0.199 11 E C 1.348 177.959 176.600 0.019 0.000 0.978 11 E CA 0.410 56.852 56.400 0.070 0.000 0.912 11 E CB 0.959 30.709 29.700 0.083 0.000 0.907 11 E HN 0.178 nan 8.360 nan 0.000 0.494 12 G N 1.686 110.463 108.800 -0.039 0.000 2.741 12 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.222 12 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.222 12 G C -0.974 173.872 174.900 -0.090 0.000 1.364 12 G CA -0.129 44.929 45.100 -0.070 0.000 0.866 12 G HN 0.177 nan 8.290 nan 0.000 0.555 13 L N -0.224 120.940 121.223 -0.097 0.000 2.476 13 L HA 0.862 5.201 4.340 -0.001 0.000 0.269 13 L C -0.271 176.551 176.870 -0.081 0.000 0.965 13 L CA -0.660 54.137 54.840 -0.072 0.000 0.845 13 L CB 1.788 43.807 42.059 -0.066 0.000 1.259 13 L HN 0.838 nan 8.230 nan 0.000 0.403 14 R N 5.311 125.789 120.500 -0.037 0.000 2.574 14 R HA 0.506 4.846 4.340 -0.001 0.000 0.288 14 R C -0.011 176.346 176.300 0.096 0.000 1.004 14 R CA -0.693 55.384 56.100 -0.039 0.000 0.895 14 R CB 1.910 32.049 30.300 -0.268 0.000 1.191 14 R HN 0.713 nan 8.270 nan 0.000 0.444 15 L N 1.256 122.518 121.223 0.066 0.000 2.592 15 L HA 0.190 4.530 4.340 -0.001 0.000 0.227 15 L C 0.447 177.374 176.870 0.096 0.000 1.127 15 L CA 0.379 55.266 54.840 0.077 0.000 0.884 15 L CB -0.149 41.935 42.059 0.043 0.000 1.065 15 L HN 0.315 nan 8.230 nan 0.000 0.457 16 K N 0.649 121.127 120.400 0.131 0.000 2.328 16 K HA 0.456 4.775 4.320 -0.001 0.000 0.246 16 K C -0.403 176.329 176.600 0.221 0.000 0.955 16 K CA -0.609 55.757 56.287 0.133 0.000 0.817 16 K CB 1.370 33.929 32.500 0.098 0.000 1.208 16 K HN -0.126 nan 8.250 nan 0.000 0.432 17 I N 4.992 125.656 120.570 0.156 0.000 2.826 17 I HA -0.025 4.145 4.170 -0.001 0.000 0.295 17 I C -0.201 176.077 176.117 0.267 0.000 1.213 17 I CA 0.589 61.981 61.300 0.152 0.000 1.436 17 I CB -0.204 37.824 38.000 0.046 0.000 1.348 17 I HN 0.633 nan 8.210 nan 0.000 0.570 18 Y N 4.477 124.879 120.300 0.171 0.000 2.677 18 Y HA 0.648 5.197 4.550 -0.001 0.000 0.334 18 Y C -1.117 174.882 175.900 0.165 0.000 1.154 18 Y CA -1.604 56.587 58.100 0.151 0.000 1.070 18 Y CB 0.937 39.450 38.460 0.088 0.000 1.294 18 Y HN 0.245 nan 8.280 nan 0.000 0.475 19 K N 2.141 122.652 120.400 0.185 0.000 2.185 19 K HA 0.214 4.534 4.320 -0.001 0.000 0.269 19 K C -0.879 175.773 176.600 0.087 0.000 0.987 19 K CA -0.816 55.457 56.287 -0.023 0.000 0.865 19 K CB 1.264 33.702 32.500 -0.102 0.000 1.090 19 K HN 0.870 nan 8.250 nan 0.000 0.450 20 D N 0.675 121.063 120.400 -0.020 0.000 2.376 20 D HA -0.076 4.563 4.640 -0.001 0.000 0.268 20 D C 1.180 177.491 176.300 0.019 0.000 1.252 20 D CA -0.082 53.967 54.000 0.083 0.000 1.041 20 D CB -0.044 40.800 40.800 0.073 0.000 1.109 20 D HN 0.557 nan 8.370 nan 0.000 0.552 21 T N -3.029 111.547 114.554 0.036 0.000 2.881 21 T HA -0.125 4.225 4.350 -0.001 0.000 0.270 21 T C 1.033 175.679 174.700 -0.090 0.000 1.068 21 T CA 0.902 62.999 62.100 -0.006 0.000 1.131 21 T CB -0.243 68.643 68.868 0.031 0.000 0.871 21 T HN 0.409 nan 8.240 nan 0.000 0.479 22 E N 0.926 121.016 120.200 -0.184 0.000 2.474 22 E HA 0.264 4.613 4.350 -0.001 0.000 0.195 22 E C 1.549 177.762 176.600 -0.646 0.000 1.039 22 E CA 0.505 56.670 56.400 -0.390 0.000 0.881 22 E CB 0.139 29.565 29.700 -0.456 0.000 0.970 22 E HN 0.735 nan 8.360 nan 0.000 0.486 23 G N 1.313 109.843 108.800 -0.451 0.000 2.132 23 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.234 23 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.234 23 G C -0.354 174.271 174.900 -0.457 0.000 0.989 23 G CA -0.083 44.774 45.100 -0.404 0.000 0.676 23 G HN 0.137 nan 8.290 nan 0.000 0.522 24 Y N -0.314 119.872 120.300 -0.191 0.000 2.334 24 Y HA 0.633 5.183 4.550 -0.001 0.000 0.328 24 Y C 0.770 176.522 175.900 -0.247 0.000 1.130 24 Y CA -2.064 55.900 58.100 -0.228 0.000 1.163 24 Y CB 0.486 38.874 38.460 -0.120 0.000 1.207 24 Y HN 0.169 nan 8.280 nan 0.000 0.471 25 Y N 1.406 121.751 120.300 0.075 0.000 2.620 25 Y HA 0.275 4.824 4.550 -0.001 0.000 0.330 25 Y C 0.729 176.543 175.900 -0.143 0.000 1.186 25 Y CA 0.315 58.383 58.100 -0.055 0.000 1.467 25 Y CB 0.249 38.695 38.460 -0.023 0.000 1.262 25 Y HN 0.531 nan 8.280 nan 0.000 0.550 26 T N 4.223 118.668 114.554 -0.182 0.000 2.841 26 T HA 0.725 5.074 4.350 -0.001 0.000 0.296 26 T C -1.282 173.162 174.700 -0.427 0.000 1.166 26 T CA -0.717 61.167 62.100 -0.360 0.000 1.007 26 T CB 2.084 70.577 68.868 -0.626 0.000 1.253 26 T HN 0.522 nan 8.240 nan 0.000 0.511 27 I N -0.692 119.809 120.570 -0.115 0.000 3.066 27 I HA 0.564 4.733 4.170 -0.001 0.000 0.307 27 I C 0.546 176.844 176.117 0.302 0.000 1.366 27 I CA 0.363 61.760 61.300 0.160 0.000 0.972 27 I CB 1.623 39.709 38.000 0.143 0.000 1.307 27 I HN 0.923 nan 8.210 nan 0.000 0.470 28 G N 4.139 113.124 108.800 0.308 0.000 2.556 28 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.283 28 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.283 28 G C -0.065 174.953 174.900 0.197 0.000 1.177 28 G CA 0.352 45.575 45.100 0.205 0.000 0.978 28 G HN 0.748 nan 8.290 nan 0.000 0.554 29 I N 2.724 123.367 120.570 0.122 0.000 2.325 29 I HA 0.466 4.635 4.170 -0.001 0.000 0.285 29 I C 1.398 177.648 176.117 0.222 0.000 1.128 29 I CA 0.703 61.997 61.300 -0.010 0.000 1.261 29 I CB 0.083 37.771 38.000 -0.520 0.000 1.529 29 I HN 1.788 nan 8.210 nan 0.000 0.557 30 G N 2.614 111.610 108.800 0.327 0.000 2.221 30 G HA2 -0.337 3.622 3.960 -0.001 0.000 0.265 30 G HA3 -0.337 3.622 3.960 -0.001 0.000 0.265 30 G C 0.102 175.156 174.900 0.256 0.000 1.041 30 G CA -0.022 45.301 45.100 0.371 0.000 0.807 30 G HN 0.744 nan 8.290 nan 0.000 0.502 31 H N -0.296 118.858 119.070 0.140 0.000 2.911 31 H HA 0.534 5.089 4.556 -0.001 0.000 0.273 31 H C 0.673 175.990 175.328 -0.019 0.000 1.157 31 H CA -0.856 55.220 56.048 0.047 0.000 1.402 31 H CB 0.428 30.241 29.762 0.085 0.000 1.463 31 H HN 0.368 nan 8.280 nan 0.000 0.475 32 L N 5.603 126.566 121.223 -0.433 0.000 2.513 32 L HA 0.045 4.384 4.340 -0.001 0.000 0.272 32 L C -0.142 176.512 176.870 -0.359 0.000 1.187 32 L CA 0.537 55.191 54.840 -0.311 0.000 0.895 32 L CB 0.242 42.144 42.059 -0.263 0.000 1.147 32 L HN 0.869 nan 8.230 nan 0.000 0.483 33 L N 3.146 124.293 121.223 -0.127 0.000 2.221 33 L HA 0.262 4.601 4.340 -0.001 0.000 0.202 33 L C 0.795 177.640 176.870 -0.041 0.000 1.074 33 L CA 0.803 55.623 54.840 -0.032 0.000 0.795 33 L CB -0.053 42.039 42.059 0.055 0.000 0.960 33 L HN 0.824 nan 8.230 nan 0.000 0.458 34 T N -1.909 112.625 114.554 -0.033 0.000 2.907 34 T HA 0.169 4.518 4.350 -0.001 0.000 0.344 34 T C -0.548 174.087 174.700 -0.109 0.000 1.675 34 T CA -0.661 61.405 62.100 -0.058 0.000 1.076 34 T CB 1.324 70.200 68.868 0.013 0.000 1.483 34 T HN -0.009 nan 8.240 nan 0.000 0.487 35 K N 1.223 121.477 120.400 -0.243 0.000 2.444 35 K HA 0.200 4.519 4.320 -0.001 0.000 0.193 35 K C 0.896 177.451 176.600 -0.076 0.000 1.024 35 K CA -0.009 56.017 56.287 -0.436 0.000 1.077 35 K CB 0.305 32.396 32.500 -0.682 0.000 0.833 35 K HN 0.514 nan 8.250 nan 0.000 0.517 36 S N 1.585 117.293 115.700 0.012 0.000 2.565 36 S HA 0.144 4.614 4.470 -0.001 0.000 0.276 36 S C -1.706 173.003 174.600 0.182 0.000 1.326 36 S CA -1.405 56.843 58.200 0.081 0.000 1.045 36 S CB 0.859 64.093 63.200 0.058 0.000 0.918 36 S HN -0.082 nan 8.310 nan 0.000 0.505 37 P HA 0.048 nan 4.420 nan 0.000 0.230 37 P C 0.268 177.750 177.300 0.304 0.000 1.158 37 P CA 0.354 63.563 63.100 0.181 0.000 0.769 37 P CB -0.092 31.671 31.700 0.104 0.000 0.807 38 S N 0.244 116.083 115.700 0.232 0.000 2.448 38 S HA 0.159 4.628 4.470 -0.001 0.000 0.279 38 S C 1.087 175.705 174.600 0.030 0.000 1.195 38 S CA -0.672 57.613 58.200 0.142 0.000 1.051 38 S CB -0.089 63.149 63.200 0.062 0.000 0.948 38 S HN -0.136 nan 8.310 nan 0.000 0.493 39 L N 6.295 127.452 121.223 -0.110 0.000 2.141 39 L HA 0.006 4.345 4.340 -0.001 0.000 0.209 39 L C 1.860 178.561 176.870 -0.283 0.000 1.094 39 L CA 1.744 56.296 54.840 -0.480 0.000 0.763 39 L CB -0.654 41.204 42.059 -0.334 0.000 0.908 39 L HN 0.645 nan 8.230 nan 0.000 0.437 40 N N 0.142 118.763 118.700 -0.131 0.000 2.106 40 N HA -0.115 4.624 4.740 -0.001 0.000 0.188 40 N C 1.847 177.311 175.510 -0.076 0.000 1.029 40 N CA 1.524 54.523 53.050 -0.085 0.000 0.848 40 N CB -0.372 38.089 38.487 -0.042 0.000 1.007 40 N HN 0.481 nan 8.380 nan 0.000 0.423 41 A N 1.164 123.951 122.820 -0.056 0.000 1.940 41 A HA -0.011 4.308 4.320 -0.001 0.000 0.219 41 A C 2.370 179.923 177.584 -0.050 0.000 1.176 41 A CA 1.932 53.950 52.037 -0.032 0.000 0.631 41 A CB -0.684 18.316 19.000 0.001 0.000 0.814 41 A HN 0.337 nan 8.150 nan 0.000 0.446 42 A N -0.303 122.450 122.820 -0.112 0.000 1.898 42 A HA -0.114 4.205 4.320 -0.001 0.000 0.216 42 A C 2.094 179.614 177.584 -0.105 0.000 1.181 42 A CA 1.714 53.675 52.037 -0.126 0.000 0.620 42 A CB -0.367 18.437 19.000 -0.326 0.000 0.819 42 A HN 0.534 nan 8.150 nan 0.000 0.442 43 K N -0.430 119.893 120.400 -0.129 0.000 2.148 43 K HA -0.075 4.244 4.320 -0.001 0.000 0.204 43 K C 2.393 178.967 176.600 -0.043 0.000 1.050 43 K CA 1.229 57.468 56.287 -0.080 0.000 0.942 43 K CB -0.157 32.295 32.500 -0.079 0.000 0.724 43 K HN 0.437 nan 8.250 nan 0.000 0.446 44 S N 0.917 116.593 115.700 -0.040 0.000 2.355 44 S HA -0.137 4.333 4.470 -0.001 0.000 0.222 44 S C 1.812 176.407 174.600 -0.009 0.000 1.031 44 S CA 1.102 59.289 58.200 -0.022 0.000 0.993 44 S CB -0.060 63.128 63.200 -0.020 0.000 0.859 44 S HN 0.183 nan 8.310 nan 0.000 0.453 45 E N 0.918 121.114 120.200 -0.006 0.000 2.118 45 E HA -0.122 4.228 4.350 -0.001 0.000 0.195 45 E C 2.056 178.673 176.600 0.028 0.000 0.992 45 E CA 0.818 57.226 56.400 0.014 0.000 0.804 45 E CB -0.602 29.110 29.700 0.020 0.000 0.741 45 E HN 0.456 nan 8.360 nan 0.000 0.458 46 L N 1.855 123.089 121.223 0.019 0.000 2.017 46 L HA -0.173 4.167 4.340 -0.001 0.000 0.208 46 L C 1.541 178.416 176.870 0.007 0.000 1.073 46 L CA 1.929 56.783 54.840 0.022 0.000 0.745 46 L CB -0.537 41.529 42.059 0.012 0.000 0.894 46 L HN -0.078 nan 8.230 nan 0.000 0.432 47 D N -0.438 119.962 120.400 -0.000 0.000 2.144 47 D HA -0.222 4.418 4.640 -0.001 0.000 0.199 47 D C 2.124 178.424 176.300 -0.001 0.000 0.984 47 D CA 1.333 55.331 54.000 -0.003 0.000 0.834 47 D CB -0.035 40.762 40.800 -0.006 0.000 0.955 47 D HN 0.419 nan 8.370 nan 0.000 0.465 48 K N 0.741 121.143 120.400 0.003 0.000 2.057 48 K HA -0.077 4.243 4.320 -0.001 0.000 0.207 48 K C 1.982 178.586 176.600 0.006 0.000 1.049 48 K CA 1.326 57.616 56.287 0.006 0.000 0.931 48 K CB -0.021 32.485 32.500 0.009 0.000 0.714 48 K HN 0.013 nan 8.250 nan 0.000 0.440 49 A N 0.904 123.730 122.820 0.010 0.000 1.930 49 A HA -0.069 4.250 4.320 -0.001 0.000 0.217 49 A C 1.925 179.493 177.584 -0.027 0.000 1.175 49 A CA 1.125 53.159 52.037 -0.006 0.000 0.627 49 A CB -0.294 18.697 19.000 -0.014 0.000 0.815 49 A HN 0.311 nan 8.150 nan 0.000 0.443 50 I N -1.440 119.118 120.570 -0.021 0.000 2.852 50 I HA 0.116 4.285 4.170 -0.001 0.000 0.264 50 I C 1.755 177.866 176.117 -0.010 0.000 1.179 50 I CA 1.287 62.575 61.300 -0.019 0.000 1.480 50 I CB -1.453 36.539 38.000 -0.014 0.000 1.111 50 I HN 0.515 nan 8.210 nan 0.000 0.441 51 G N 2.878 111.674 108.800 -0.006 0.000 2.149 51 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.235 51 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.235 51 G C 0.340 175.238 174.900 -0.003 0.000 1.018 51 G CA 0.428 45.526 45.100 -0.004 0.000 0.728 51 G HN 0.615 nan 8.290 nan 0.000 0.508 52 R N -1.829 118.669 120.500 -0.003 0.000 2.741 52 R HA 0.401 4.740 4.340 -0.001 0.000 0.276 52 R C -1.137 175.161 176.300 -0.003 0.000 1.028 52 R CA -0.762 55.336 56.100 -0.002 0.000 0.865 52 R CB 0.156 30.455 30.300 -0.002 0.000 1.268 52 R HN 0.075 nan 8.270 nan 0.000 0.475 53 N N 0.455 119.154 118.700 -0.003 0.000 2.399 53 N HA 0.033 4.772 4.740 -0.001 0.000 0.259 53 N C 0.766 176.275 175.510 -0.003 0.000 1.160 53 N CA 0.210 53.258 53.050 -0.004 0.000 0.946 53 N CB 1.088 39.572 38.487 -0.004 0.000 1.156 53 N HN 0.652 nan 8.380 nan 0.000 0.489 54 T N 0.393 114.945 114.554 -0.003 0.000 3.044 54 T HA 0.038 4.387 4.350 -0.001 0.000 0.255 54 T C 0.871 175.571 174.700 -0.000 0.000 1.073 54 T CA 0.025 62.124 62.100 -0.000 0.000 1.125 54 T CB -0.052 68.817 68.868 0.002 0.000 0.908 54 T HN 0.581 nan 8.240 nan 0.000 0.480 55 N N 0.956 119.653 118.700 -0.005 0.000 2.780 55 N HA -0.139 4.600 4.740 -0.001 0.000 0.248 55 N C 0.892 176.399 175.510 -0.005 0.000 1.102 55 N CA 1.391 54.437 53.050 -0.007 0.000 0.697 55 N CB -1.658 36.828 38.487 -0.003 0.000 1.028 55 N HN 1.132 nan 8.380 nan 0.000 0.554 56 G N -2.402 106.394 108.800 -0.008 0.000 2.168 56 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.257 56 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.257 56 G C -0.062 174.851 174.900 0.022 0.000 0.997 56 G CA 0.614 45.712 45.100 -0.003 0.000 0.708 56 G HN 0.970 nan 8.290 nan 0.000 0.520 57 V N 1.267 121.194 119.914 0.021 0.000 2.709 57 V HA 0.807 4.926 4.120 -0.001 0.000 0.308 57 V C 0.423 176.534 176.094 0.027 0.000 1.062 57 V CA -0.446 61.872 62.300 0.031 0.000 0.901 57 V CB 1.962 33.799 31.823 0.023 0.000 1.003 57 V HN 0.737 nan 8.190 nan 0.000 0.425 58 I N 0.651 121.242 120.570 0.034 0.000 3.145 58 I HA 0.897 5.066 4.170 -0.001 0.000 0.313 58 I C 0.155 176.288 176.117 0.027 0.000 1.122 58 I CA -0.647 60.669 61.300 0.027 0.000 0.987 58 I CB 2.568 40.586 38.000 0.029 0.000 1.236 58 I HN 0.660 nan 8.210 nan 0.000 0.453 59 T N -1.076 113.490 114.554 0.021 0.000 2.881 59 T HA 0.320 4.669 4.350 -0.001 0.000 0.278 59 T C 0.772 175.486 174.700 0.024 0.000 0.982 59 T CA -0.464 61.647 62.100 0.019 0.000 0.989 59 T CB 1.797 70.673 68.868 0.014 0.000 1.058 59 T HN 0.898 nan 8.240 nan 0.000 0.529 60 K N 0.183 120.596 120.400 0.021 0.000 2.063 60 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 60 K C 1.538 178.156 176.600 0.030 0.000 1.048 60 K CA 2.028 58.329 56.287 0.023 0.000 0.928 60 K CB -0.316 32.193 32.500 0.015 0.000 0.713 60 K HN 0.639 nan 8.250 nan 0.000 0.442 61 D N 0.562 120.976 120.400 0.023 0.000 2.117 61 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 61 D C 1.719 178.038 176.300 0.032 0.000 0.987 61 D CA 1.191 55.206 54.000 0.025 0.000 0.829 61 D CB -0.130 40.678 40.800 0.014 0.000 0.961 61 D HN 0.409 nan 8.370 nan 0.000 0.460 62 E N 0.698 120.914 120.200 0.026 0.000 2.077 62 E HA -0.113 4.237 4.350 -0.001 0.000 0.193 62 E C 2.153 178.774 176.600 0.035 0.000 0.989 62 E CA 0.934 57.347 56.400 0.022 0.000 0.800 62 E CB -0.026 29.682 29.700 0.013 0.000 0.746 62 E HN 0.196 nan 8.360 nan 0.000 0.452 63 A N 1.185 124.035 122.820 0.049 0.000 1.902 63 A HA -0.244 4.075 4.320 -0.001 0.000 0.217 63 A C 1.896 179.560 177.584 0.134 0.000 1.181 63 A CA 1.546 53.629 52.037 0.075 0.000 0.623 63 A CB -0.395 18.644 19.000 0.066 0.000 0.818 63 A HN 0.161 nan 8.150 nan 0.000 0.443 64 E N -0.719 119.560 120.200 0.132 0.000 2.204 64 E HA -0.153 4.196 4.350 -0.001 0.000 0.194 64 E C 2.041 178.759 176.600 0.197 0.000 0.989 64 E CA 1.134 57.660 56.400 0.210 0.000 0.824 64 E CB -0.042 29.741 29.700 0.139 0.000 0.756 64 E HN 0.655 nan 8.360 nan 0.000 0.477 65 K N 0.776 121.244 120.400 0.113 0.000 2.062 65 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 65 K C 2.051 178.710 176.600 0.098 0.000 1.051 65 K CA 0.701 57.036 56.287 0.079 0.000 0.941 65 K CB 0.030 32.551 32.500 0.036 0.000 0.719 65 K HN 0.089 nan 8.250 nan 0.000 0.440 66 L N 0.407 121.678 121.223 0.080 0.000 2.042 66 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 66 L C 2.453 179.468 176.870 0.243 0.000 1.076 66 L CA 1.097 55.958 54.840 0.034 0.000 0.749 66 L CB -0.511 41.466 42.059 -0.137 0.000 0.893 66 L HN 0.231 nan 8.230 nan 0.000 0.432 67 F N 1.383 121.425 119.950 0.154 0.000 2.102 67 F HA -0.212 4.315 4.527 -0.001 0.000 0.298 67 F C 2.484 178.473 175.800 0.314 0.000 1.105 67 F CA 1.490 59.654 58.000 0.274 0.000 1.239 67 F CB -0.584 38.566 39.000 0.250 0.000 0.991 67 F HN 0.107 nan 8.300 nan 0.000 0.474 68 N N 0.512 119.334 118.700 0.204 0.000 2.104 68 N HA -0.212 4.527 4.740 -0.001 0.000 0.190 68 N C 1.857 177.439 175.510 0.121 0.000 1.024 68 N CA 1.712 54.845 53.050 0.138 0.000 0.853 68 N CB -0.510 38.019 38.487 0.070 0.000 1.008 68 N HN 0.541 nan 8.380 nan 0.000 0.424 69 Q N 0.322 120.195 119.800 0.123 0.000 2.084 69 Q HA -0.106 4.233 4.340 -0.001 0.000 0.202 69 Q C 1.131 177.203 176.000 0.119 0.000 0.978 69 Q CA 1.049 56.911 55.803 0.099 0.000 0.844 69 Q CB 0.002 28.788 28.738 0.080 0.000 0.898 69 Q HN 0.322 nan 8.270 nan 0.000 0.426 70 D N -0.107 120.412 120.400 0.198 0.000 2.144 70 D HA -0.105 4.534 4.640 -0.001 0.000 0.200 70 D C 1.943 178.377 176.300 0.223 0.000 0.978 70 D CA 0.797 54.929 54.000 0.221 0.000 0.833 70 D CB -0.017 40.991 40.800 0.346 0.000 0.961 70 D HN 0.044 nan 8.370 nan 0.000 0.470 71 V N 1.000 121.003 119.914 0.150 0.000 2.358 71 V HA -0.205 3.914 4.120 -0.001 0.000 0.246 71 V C 2.131 178.211 176.094 -0.024 0.000 1.047 71 V CA 1.626 63.908 62.300 -0.028 0.000 1.035 71 V CB -0.391 31.124 31.823 -0.514 0.000 0.658 71 V HN 0.071 nan 8.190 nan 0.000 0.452 72 D N 0.522 120.928 120.400 0.010 0.000 2.104 72 D HA -0.177 4.462 4.640 -0.001 0.000 0.194 72 D C 2.138 178.440 176.300 0.004 0.000 0.994 72 D CA 1.738 55.748 54.000 0.016 0.000 0.830 72 D CB -0.170 40.655 40.800 0.041 0.000 0.959 72 D HN 0.363 nan 8.370 nan 0.000 0.452 73 A N 0.360 123.192 122.820 0.020 0.000 1.933 73 A HA 0.010 4.329 4.320 -0.001 0.000 0.218 73 A C 2.357 179.932 177.584 -0.014 0.000 1.175 73 A CA 2.329 54.368 52.037 0.003 0.000 0.628 73 A CB -0.949 18.058 19.000 0.010 0.000 0.814 73 A HN 0.319 nan 8.150 nan 0.000 0.444 74 A N -0.572 122.252 122.820 0.007 0.000 1.873 74 A HA 0.017 4.337 4.320 -0.001 0.000 0.215 74 A C 2.235 179.784 177.584 -0.058 0.000 1.186 74 A CA 1.727 53.764 52.037 0.000 0.000 0.616 74 A CB -0.967 18.087 19.000 0.089 0.000 0.823 74 A HN 0.377 nan 8.150 nan 0.000 0.442 75 V N 0.169 120.038 119.914 -0.074 0.000 2.287 75 V HA -0.303 3.816 4.120 -0.001 0.000 0.248 75 V C 2.655 178.647 176.094 -0.171 0.000 1.053 75 V CA 2.382 64.589 62.300 -0.156 0.000 1.027 75 V CB -0.852 30.907 31.823 -0.106 0.000 0.646 75 V HN 0.536 nan 8.190 nan 0.000 0.447 76 R N 0.058 120.500 120.500 -0.096 0.000 2.096 76 R HA -0.101 4.239 4.340 -0.001 0.000 0.235 76 R C 2.459 178.709 176.300 -0.084 0.000 1.127 76 R CA 1.375 57.427 56.100 -0.080 0.000 0.968 76 R CB -0.804 29.470 30.300 -0.042 0.000 0.861 76 R HN 0.608 nan 8.270 nan 0.000 0.440 77 G N 1.220 109.973 108.800 -0.077 0.000 2.418 77 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.217 77 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.217 77 G C 1.445 176.292 174.900 -0.087 0.000 1.158 77 G CA 0.546 45.606 45.100 -0.067 0.000 0.771 77 G HN 0.152 nan 8.290 nan 0.000 0.545 78 I N 0.522 121.010 120.570 -0.136 0.000 2.163 78 I HA -0.163 4.006 4.170 -0.001 0.000 0.243 78 I C 2.645 178.663 176.117 -0.166 0.000 1.085 78 I CA 0.836 62.034 61.300 -0.170 0.000 1.347 78 I CB -0.176 37.629 38.000 -0.324 0.000 1.044 78 I HN 0.120 nan 8.210 nan 0.000 0.408 79 L N 0.056 121.157 121.223 -0.203 0.000 2.265 79 L HA -0.174 4.166 4.340 -0.001 0.000 0.215 79 L C 2.402 179.233 176.870 -0.064 0.000 1.117 79 L CA 1.204 55.965 54.840 -0.132 0.000 0.782 79 L CB -0.547 41.440 42.059 -0.119 0.000 0.914 79 L HN 0.240 nan 8.230 nan 0.000 0.441 80 R N -0.847 119.617 120.500 -0.060 0.000 2.254 80 R HA 0.063 4.402 4.340 -0.001 0.000 0.195 80 R C 0.776 177.060 176.300 -0.026 0.000 0.957 80 R CA -0.150 55.929 56.100 -0.035 0.000 1.024 80 R CB -0.135 30.146 30.300 -0.032 0.000 0.952 80 R HN 0.226 nan 8.270 nan 0.000 0.484 81 N N 1.402 120.083 118.700 -0.031 0.000 2.430 81 N HA 0.055 4.794 4.740 -0.001 0.000 0.265 81 N C 0.538 176.045 175.510 -0.004 0.000 1.100 81 N CA 0.125 53.165 53.050 -0.017 0.000 0.961 81 N CB 1.602 40.078 38.487 -0.018 0.000 1.075 81 N HN 0.074 nan 8.380 nan 0.000 0.478 82 A N 4.514 127.334 122.820 0.000 0.000 2.019 82 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 82 A C 1.726 179.318 177.584 0.013 0.000 1.164 82 A CA 1.371 53.412 52.037 0.007 0.000 0.644 82 A CB 0.003 19.006 19.000 0.005 0.000 0.805 82 A HN 0.773 nan 8.150 nan 0.000 0.449 83 K N -0.207 120.202 120.400 0.014 0.000 2.202 83 K HA 0.378 4.697 4.320 -0.001 0.000 0.201 83 K C 1.963 178.582 176.600 0.031 0.000 1.051 83 K CA 1.004 57.304 56.287 0.020 0.000 0.977 83 K CB -0.294 32.218 32.500 0.019 0.000 0.792 83 K HN 0.271 nan 8.250 nan 0.000 0.469 84 A N 1.667 124.505 122.820 0.030 0.000 1.935 84 A HA -0.036 4.283 4.320 -0.001 0.000 0.214 84 A C 2.092 179.722 177.584 0.077 0.000 1.178 84 A CA 1.043 53.109 52.037 0.048 0.000 0.640 84 A CB -0.293 18.724 19.000 0.027 0.000 0.825 84 A HN 0.224 nan 8.150 nan 0.000 0.447 85 K N 0.079 120.510 120.400 0.051 0.000 2.020 85 K HA -0.158 4.161 4.320 -0.001 0.000 0.212 85 K C -0.970 175.702 176.600 0.121 0.000 1.050 85 K CA 1.986 58.319 56.287 0.076 0.000 0.929 85 K CB -0.848 31.673 32.500 0.036 0.000 0.714 85 K HN 0.326 nan 8.250 nan 0.000 0.443 86 P HA -0.118 nan 4.420 nan 0.000 0.218 86 P C 1.402 178.754 177.300 0.086 0.000 1.149 86 P CA 0.951 64.094 63.100 0.073 0.000 0.817 86 P CB 0.046 31.772 31.700 0.044 0.000 0.785 87 V N -1.221 118.751 119.914 0.098 0.000 2.307 87 V HA -0.252 3.867 4.120 -0.001 0.000 0.245 87 V C 2.401 178.582 176.094 0.146 0.000 1.045 87 V CA 1.643 64.005 62.300 0.103 0.000 1.024 87 V CB -1.485 30.392 31.823 0.090 0.000 0.651 87 V HN 0.008 nan 8.190 nan 0.000 0.449 88 Y N 1.580 121.912 120.300 0.055 0.000 2.128 88 Y HA -0.279 4.269 4.550 -0.003 0.000 0.284 88 Y C 2.341 178.274 175.900 0.055 0.000 1.154 88 Y CA 2.164 60.300 58.100 0.060 0.000 1.149 88 Y CB -0.285 38.200 38.460 0.043 0.000 0.976 88 Y HN 0.306 nan 8.280 nan 0.000 0.505 89 D N -0.819 119.682 120.400 0.169 0.000 2.218 89 D HA -0.148 4.491 4.640 -0.001 0.000 0.204 89 D C 2.362 178.670 176.300 0.014 0.000 0.976 89 D CA 1.484 55.529 54.000 0.074 0.000 0.853 89 D CB -0.371 40.492 40.800 0.106 0.000 0.939 89 D HN 0.503 nan 8.370 nan 0.000 0.481 90 S N -0.637 115.082 115.700 0.033 0.000 2.496 90 S HA 0.023 4.493 4.470 -0.001 0.000 0.224 90 S C 1.032 175.660 174.600 0.048 0.000 0.996 90 S CA -0.109 58.114 58.200 0.038 0.000 0.927 90 S CB -0.108 63.121 63.200 0.048 0.000 0.774 90 S HN 0.085 nan 8.310 nan 0.000 0.524 91 L N 2.987 124.217 121.223 0.012 0.000 2.421 91 L HA 0.355 4.694 4.340 -0.001 0.000 0.263 91 L C 0.590 177.422 176.870 -0.064 0.000 1.122 91 L CA -0.896 53.958 54.840 0.024 0.000 0.804 91 L CB 0.455 42.509 42.059 -0.009 0.000 1.150 91 L HN 0.389 nan 8.230 nan 0.000 0.457 92 D N 1.041 121.409 120.400 -0.054 0.000 2.377 92 D HA 0.078 4.717 4.640 -0.001 0.000 0.245 92 D C 0.772 176.978 176.300 -0.156 0.000 1.196 92 D CA -0.110 53.833 54.000 -0.095 0.000 0.962 92 D CB 1.351 42.092 40.800 -0.098 0.000 1.127 92 D HN 0.571 nan 8.370 nan 0.000 0.471 93 A N 0.784 123.526 122.820 -0.131 0.000 1.908 93 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 93 A C 2.370 179.852 177.584 -0.170 0.000 1.181 93 A CA 1.709 53.675 52.037 -0.119 0.000 0.627 93 A CB -0.906 18.070 19.000 -0.039 0.000 0.818 93 A HN 0.449 nan 8.150 nan 0.000 0.445 94 V N -0.108 119.640 119.914 -0.277 0.000 2.307 94 V HA -0.253 3.866 4.120 -0.001 0.000 0.245 94 V C 2.596 178.372 176.094 -0.530 0.000 1.045 94 V CA 2.179 64.144 62.300 -0.559 0.000 1.024 94 V CB -0.846 30.519 31.823 -0.764 0.000 0.651 94 V HN 0.526 nan 8.190 nan 0.000 0.449 95 R N -0.195 120.069 120.500 -0.394 0.000 2.096 95 R HA -0.111 4.228 4.340 -0.001 0.000 0.235 95 R C 2.533 178.714 176.300 -0.197 0.000 1.127 95 R CA 1.279 57.197 56.100 -0.303 0.000 0.968 95 R CB -0.365 29.839 30.300 -0.161 0.000 0.861 95 R HN 0.474 nan 8.270 nan 0.000 0.440 96 R N 0.372 120.756 120.500 -0.193 0.000 2.105 96 R HA -0.128 4.211 4.340 -0.001 0.000 0.239 96 R C 2.317 178.593 176.300 -0.041 0.000 1.135 96 R CA 1.493 57.493 56.100 -0.167 0.000 0.967 96 R CB -0.371 29.700 30.300 -0.382 0.000 0.861 96 R HN 0.221 nan 8.270 nan 0.000 0.442 97 A N 1.043 123.795 122.820 -0.114 0.000 1.933 97 A HA -0.096 4.223 4.320 -0.001 0.000 0.218 97 A C 2.345 179.838 177.584 -0.151 0.000 1.175 97 A CA 1.584 53.583 52.037 -0.063 0.000 0.628 97 A CB -0.538 18.495 19.000 0.056 0.000 0.814 97 A HN 0.404 nan 8.150 nan 0.000 0.444 98 A N -0.549 122.055 122.820 -0.359 0.000 1.933 98 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 98 A C 2.103 179.496 177.584 -0.318 0.000 1.175 98 A CA 1.705 53.403 52.037 -0.566 0.000 0.628 98 A CB -0.541 17.618 19.000 -1.401 0.000 0.814 98 A HN 0.642 nan 8.150 nan 0.000 0.444 99 L N -0.094 121.100 121.223 -0.048 0.000 2.093 99 L HA -0.051 4.288 4.340 -0.001 0.000 0.208 99 L C 2.166 179.107 176.870 0.119 0.000 1.085 99 L CA 1.528 56.510 54.840 0.237 0.000 0.755 99 L CB -0.401 41.872 42.059 0.358 0.000 0.904 99 L HN 0.436 nan 8.230 nan 0.000 0.435 100 I N -0.367 120.261 120.570 0.097 0.000 2.179 100 I HA -0.300 3.869 4.170 -0.001 0.000 0.242 100 I C 2.381 178.537 176.117 0.064 0.000 1.088 100 I CA 1.380 62.721 61.300 0.069 0.000 1.357 100 I CB -0.660 37.364 38.000 0.040 0.000 1.051 100 I HN 0.415 nan 8.210 nan 0.000 0.409 101 N N 1.443 120.153 118.700 0.018 0.000 2.061 101 N HA -0.218 4.521 4.740 -0.001 0.000 0.193 101 N C 1.944 177.520 175.510 0.109 0.000 1.030 101 N CA 1.902 54.980 53.050 0.046 0.000 0.856 101 N CB -0.134 38.368 38.487 0.026 0.000 1.023 101 N HN 0.292 nan 8.380 nan 0.000 0.424 102 M N -0.177 119.437 119.600 0.023 0.000 2.117 102 M HA -0.133 4.346 4.480 -0.001 0.000 0.262 102 M C 2.230 178.484 176.300 -0.077 0.000 1.065 102 M CA 1.115 56.338 55.300 -0.129 0.000 1.114 102 M CB -0.204 32.188 32.600 -0.347 0.000 1.361 102 M HN -0.052 nan 8.290 nan 0.000 0.408 103 V N -0.201 119.710 119.914 -0.006 0.000 2.427 103 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 103 V C 2.109 178.247 176.094 0.073 0.000 1.051 103 V CA 1.753 64.058 62.300 0.009 0.000 1.048 103 V CB -0.748 31.082 31.823 0.011 0.000 0.666 103 V HN 0.369 nan 8.190 nan 0.000 0.456 104 F N 0.674 120.615 119.950 -0.016 0.000 2.134 104 F HA -0.233 4.293 4.527 -0.002 0.000 0.299 104 F C 2.569 178.390 175.800 0.035 0.000 1.097 104 F CA 2.364 60.375 58.000 0.019 0.000 1.264 104 F CB -0.156 38.874 39.000 0.049 0.000 1.001 104 F HN 0.136 nan 8.300 nan 0.000 0.479 105 Q N 0.151 120.134 119.800 0.304 0.000 2.049 105 Q HA -0.184 4.155 4.340 -0.001 0.000 0.198 105 Q C 2.009 178.058 176.000 0.083 0.000 0.971 105 Q CA 2.005 57.943 55.803 0.224 0.000 0.833 105 Q CB -0.116 28.783 28.738 0.269 0.000 0.896 105 Q HN 0.633 nan 8.270 nan 0.000 0.434 106 M N -2.263 117.347 119.600 0.017 0.000 2.313 106 M HA 0.389 4.869 4.480 -0.001 0.000 0.273 106 M C 0.575 176.863 176.300 -0.019 0.000 1.049 106 M CA 0.513 55.813 55.300 -0.000 0.000 1.004 106 M CB 1.171 33.745 32.600 -0.043 0.000 1.461 106 M HN 0.133 nan 8.290 nan 0.000 0.514 107 G N 2.248 111.024 108.800 -0.040 0.000 2.860 107 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.553 107 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.553 107 G C 0.141 175.023 174.900 -0.030 0.000 1.439 107 G CA 0.168 45.241 45.100 -0.046 0.000 0.879 107 G HN 0.631 nan 8.290 nan 0.000 0.545 108 E N -0.656 119.527 120.200 -0.028 0.000 2.153 108 E HA -0.147 4.203 4.350 -0.001 0.000 0.194 108 E C 2.298 178.899 176.600 0.003 0.000 0.988 108 E CA 2.136 58.527 56.400 -0.015 0.000 0.811 108 E CB -0.391 29.298 29.700 -0.019 0.000 0.746 108 E HN 0.580 nan 8.360 nan 0.000 0.466 109 T N -0.058 114.496 114.554 0.001 0.000 2.821 109 T HA -0.063 4.286 4.350 -0.001 0.000 0.267 109 T C 1.663 176.387 174.700 0.041 0.000 1.046 109 T CA 1.332 63.440 62.100 0.013 0.000 1.139 109 T CB -0.374 68.495 68.868 0.002 0.000 0.871 109 T HN 0.422 nan 8.240 nan 0.000 0.454 110 G N 0.640 109.469 108.800 0.048 0.000 2.396 110 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.214 110 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.214 110 G C 1.601 176.614 174.900 0.189 0.000 1.166 110 G CA 0.391 45.553 45.100 0.103 0.000 0.793 110 G HN 0.426 nan 8.290 nan 0.000 0.533 111 V N 1.650 121.618 119.914 0.091 0.000 2.913 111 V HA -0.046 4.074 4.120 -0.001 0.000 0.260 111 V C 3.133 179.342 176.094 0.191 0.000 1.098 111 V CA 1.453 63.812 62.300 0.099 0.000 1.121 111 V CB -0.426 31.368 31.823 -0.049 0.000 0.714 111 V HN 0.455 nan 8.190 nan 0.000 0.487 112 A N 0.725 123.620 122.820 0.126 0.000 1.969 112 A HA -0.033 4.286 4.320 -0.001 0.000 0.218 112 A C 2.285 179.913 177.584 0.073 0.000 1.169 112 A CA 1.565 53.651 52.037 0.081 0.000 0.635 112 A CB -0.756 18.268 19.000 0.041 0.000 0.810 112 A HN 0.540 nan 8.150 nan 0.000 0.445 113 G N -2.280 106.562 108.800 0.069 0.000 2.848 113 G HA2 0.132 4.091 3.960 -0.001 0.000 0.208 113 G HA3 0.132 4.091 3.960 -0.001 0.000 0.208 113 G C 0.553 175.307 174.900 -0.243 0.000 1.152 113 G CA 0.142 45.180 45.100 -0.103 0.000 0.789 113 G HN 0.413 nan 8.290 nan 0.000 0.531 114 F N 0.929 120.862 119.950 -0.028 0.000 2.713 114 F HA 0.211 4.736 4.527 -0.002 0.000 0.294 114 F C 2.201 177.981 175.800 -0.033 0.000 1.152 114 F CA -0.188 57.793 58.000 -0.032 0.000 1.385 114 F CB 0.028 38.989 39.000 -0.065 0.000 0.981 114 F HN -0.052 nan 8.300 nan 0.000 0.514 115 T N -0.011 114.584 114.554 0.068 0.000 2.624 115 T HA -0.263 4.087 4.350 -0.001 0.000 0.268 115 T C 1.947 176.662 174.700 0.024 0.000 1.041 115 T CA 1.991 64.114 62.100 0.037 0.000 1.159 115 T CB -0.161 68.711 68.868 0.007 0.000 0.863 115 T HN 0.269 nan 8.240 nan 0.000 0.434 116 N N 0.864 119.569 118.700 0.008 0.000 2.188 116 N HA -0.019 4.721 4.740 -0.001 0.000 0.184 116 N C 2.184 177.702 175.510 0.012 0.000 1.018 116 N CA 1.053 54.104 53.050 0.000 0.000 0.858 116 N CB -0.524 37.955 38.487 -0.014 0.000 0.989 116 N HN 0.327 nan 8.380 nan 0.000 0.426 117 S N 1.277 117.010 115.700 0.054 0.000 2.368 117 S HA 0.037 4.506 4.470 -0.001 0.000 0.224 117 S C 2.144 176.735 174.600 -0.015 0.000 1.029 117 S CA 0.568 58.800 58.200 0.052 0.000 0.988 117 S CB -0.278 63.017 63.200 0.159 0.000 0.838 117 S HN 0.238 nan 8.310 nan 0.000 0.462 118 L N 1.306 122.534 121.223 0.008 0.000 2.046 118 L HA -0.108 4.232 4.340 -0.001 0.000 0.208 118 L C 2.796 179.650 176.870 -0.027 0.000 1.077 118 L CA 1.359 56.186 54.840 -0.022 0.000 0.747 118 L CB -0.503 41.566 42.059 0.017 0.000 0.896 118 L HN 0.281 nan 8.230 nan 0.000 0.432 119 R N 0.502 120.990 120.500 -0.020 0.000 2.096 119 R HA -0.163 4.176 4.340 -0.001 0.000 0.235 119 R C 2.223 178.486 176.300 -0.061 0.000 1.127 119 R CA 1.472 57.553 56.100 -0.033 0.000 0.968 119 R CB -0.145 30.140 30.300 -0.026 0.000 0.861 119 R HN 0.324 nan 8.270 nan 0.000 0.440 120 M N 0.407 119.968 119.600 -0.066 0.000 2.254 120 M HA -0.103 4.377 4.480 -0.001 0.000 0.265 120 M C 2.177 178.386 176.300 -0.151 0.000 1.066 120 M CA 1.265 56.504 55.300 -0.102 0.000 1.123 120 M CB -0.056 32.500 32.600 -0.072 0.000 1.388 120 M HN 0.171 nan 8.290 nan 0.000 0.425 121 L N -0.246 120.913 121.223 -0.106 0.000 2.056 121 L HA -0.226 4.113 4.340 -0.001 0.000 0.207 121 L C 2.639 179.454 176.870 -0.091 0.000 1.078 121 L CA 1.394 56.201 54.840 -0.055 0.000 0.749 121 L CB -0.620 41.402 42.059 -0.061 0.000 0.901 121 L HN 0.390 nan 8.230 nan 0.000 0.433 122 Q N -0.032 119.727 119.800 -0.067 0.000 2.124 122 Q HA -0.255 4.085 4.340 -0.001 0.000 0.202 122 Q C 2.061 177.983 176.000 -0.129 0.000 0.977 122 Q CA 1.502 57.273 55.803 -0.054 0.000 0.850 122 Q CB 0.073 28.793 28.738 -0.030 0.000 0.901 122 Q HN 0.524 nan 8.270 nan 0.000 0.429 123 Q N -0.200 119.490 119.800 -0.184 0.000 2.472 123 Q HA -0.028 4.311 4.340 -0.001 0.000 0.208 123 Q C -0.294 175.472 176.000 -0.391 0.000 0.958 123 Q CA 0.443 56.113 55.803 -0.222 0.000 0.932 123 Q CB 0.369 28.999 28.738 -0.179 0.000 1.007 123 Q HN 0.237 nan 8.270 nan 0.000 0.508 124 K N -0.042 119.951 120.400 -0.678 0.000 3.230 124 K HA -0.192 4.128 4.320 -0.001 0.000 0.285 124 K C -0.709 175.082 176.600 -1.350 0.000 1.196 124 K CA 0.547 55.975 56.287 -1.432 0.000 0.838 124 K CB -1.352 30.629 32.500 -0.866 0.000 1.262 124 K HN 0.245 nan 8.250 nan 0.000 0.492 125 R N 0.451 120.483 120.500 -0.779 0.000 3.171 125 R HA 0.102 4.441 4.340 -0.001 0.000 0.241 125 R C 0.740 176.885 176.300 -0.258 0.000 1.421 125 R CA -0.349 55.489 56.100 -0.437 0.000 1.444 125 R CB -0.224 29.936 30.300 -0.233 0.000 1.247 125 R HN 0.264 nan 8.270 nan 0.000 0.636 126 W N 0.879 122.177 121.300 -0.003 0.000 2.333 126 W HA -0.194 4.466 4.660 -0.000 0.000 0.316 126 W C 1.203 177.731 176.519 0.015 0.000 1.215 126 W CA 0.552 57.903 57.345 0.010 0.000 1.278 126 W CB -0.136 29.341 29.460 0.028 0.000 1.154 126 W HN 0.364 nan 8.180 nan 0.000 0.486 127 D N 0.246 120.773 120.400 0.211 0.000 2.144 127 D HA -0.142 4.497 4.640 -0.001 0.000 0.200 127 D C 1.783 178.131 176.300 0.081 0.000 0.978 127 D CA 1.517 55.595 54.000 0.130 0.000 0.833 127 D CB -0.542 40.312 40.800 0.090 0.000 0.961 127 D HN 0.302 nan 8.370 nan 0.000 0.470 128 E N 0.595 120.822 120.200 0.044 0.000 2.077 128 E HA -0.099 4.250 4.350 -0.001 0.000 0.193 128 E C 2.113 178.730 176.600 0.029 0.000 0.989 128 E CA 1.071 57.481 56.400 0.017 0.000 0.800 128 E CB -0.092 29.597 29.700 -0.018 0.000 0.746 128 E HN 0.211 nan 8.360 nan 0.000 0.452 129 A N 1.460 124.305 122.820 0.043 0.000 1.908 129 A HA -0.160 4.160 4.320 -0.001 0.000 0.218 129 A C 2.395 180.029 177.584 0.083 0.000 1.181 129 A CA 1.753 53.818 52.037 0.046 0.000 0.627 129 A CB -0.739 18.288 19.000 0.045 0.000 0.818 129 A HN 0.301 nan 8.150 nan 0.000 0.445 130 A N -0.665 122.227 122.820 0.119 0.000 1.902 130 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 130 A C 2.245 179.870 177.584 0.069 0.000 1.181 130 A CA 1.810 53.925 52.037 0.131 0.000 0.623 130 A CB -0.917 18.165 19.000 0.137 0.000 0.818 130 A HN 0.386 nan 8.150 nan 0.000 0.443 131 V N 1.020 120.958 119.914 0.040 0.000 2.295 131 V HA -0.256 3.864 4.120 -0.001 0.000 0.246 131 V C 2.497 178.590 176.094 -0.001 0.000 1.049 131 V CA 2.137 64.435 62.300 -0.004 0.000 1.024 131 V CB -0.876 30.945 31.823 -0.003 0.000 0.648 131 V HN 0.741 nan 8.190 nan 0.000 0.447 132 N N 0.086 118.805 118.700 0.032 0.000 2.188 132 N HA -0.121 4.618 4.740 -0.001 0.000 0.184 132 N C 1.896 177.476 175.510 0.118 0.000 1.018 132 N CA 1.278 54.356 53.050 0.047 0.000 0.858 132 N CB -0.048 38.465 38.487 0.044 0.000 0.989 132 N HN 0.420 nan 8.380 nan 0.000 0.426 133 L N 0.808 122.141 121.223 0.183 0.000 2.131 133 L HA -0.115 4.225 4.340 -0.001 0.000 0.210 133 L C 2.471 179.563 176.870 0.369 0.000 1.092 133 L CA 1.095 56.169 54.840 0.389 0.000 0.759 133 L CB -0.334 41.980 42.059 0.425 0.000 0.903 133 L HN 0.174 nan 8.230 nan 0.000 0.435 134 A N -0.471 122.379 122.820 0.050 0.000 2.119 134 A HA -0.103 4.216 4.320 -0.001 0.000 0.217 134 A C 1.290 178.755 177.584 -0.199 0.000 1.153 134 A CA 0.737 52.569 52.037 -0.343 0.000 0.692 134 A CB -0.241 18.292 19.000 -0.779 0.000 0.799 134 A HN 0.269 nan 8.150 nan 0.000 0.458 135 K N 1.793 122.177 120.400 -0.025 0.000 2.307 135 K HA 0.248 4.567 4.320 -0.001 0.000 0.240 135 K C -0.580 176.063 176.600 0.072 0.000 1.214 135 K CA 0.242 56.534 56.287 0.008 0.000 1.149 135 K CB -0.163 32.332 32.500 -0.008 0.000 1.668 135 K HN 0.496 nan 8.250 nan 0.000 0.314 136 S N -1.015 114.787 115.700 0.170 0.000 2.570 136 S HA 0.273 4.743 4.470 -0.001 0.000 0.270 136 S C 0.542 175.307 174.600 0.275 0.000 1.149 136 S CA -1.169 57.158 58.200 0.212 0.000 0.837 136 S CB 1.994 65.454 63.200 0.434 0.000 1.124 136 S HN 0.503 nan 8.310 nan 0.000 0.465 137 R N -0.087 120.549 120.500 0.227 0.000 2.096 137 R HA -0.115 4.224 4.340 -0.001 0.000 0.235 137 R C 1.847 178.339 176.300 0.321 0.000 1.127 137 R CA 1.994 58.226 56.100 0.221 0.000 0.968 137 R CB -0.502 29.903 30.300 0.175 0.000 0.861 137 R HN 0.791 nan 8.270 nan 0.000 0.440 138 W N 0.728 122.169 121.300 0.236 0.000 2.317 138 W HA -0.320 4.340 4.660 -0.000 0.000 0.318 138 W C 1.876 178.529 176.519 0.223 0.000 1.227 138 W CA 1.995 59.492 57.345 0.254 0.000 1.269 138 W CB -0.966 28.727 29.460 0.388 0.000 1.155 138 W HN 0.223 nan 8.180 nan 0.000 0.484 139 Y N 1.472 121.809 120.300 0.062 0.000 2.200 139 Y HA -0.207 4.342 4.550 -0.001 0.000 0.290 139 Y C 2.120 177.945 175.900 -0.126 0.000 1.137 139 Y CA 2.678 60.627 58.100 -0.252 0.000 1.163 139 Y CB -0.899 37.505 38.460 -0.093 0.000 0.988 139 Y HN 0.017 nan 8.280 nan 0.000 0.518 140 N N -0.586 118.183 118.700 0.115 0.000 2.331 140 N HA -0.157 4.583 4.740 -0.001 0.000 0.180 140 N C 1.619 177.093 175.510 -0.061 0.000 1.019 140 N CA 1.203 54.265 53.050 0.021 0.000 0.881 140 N CB -0.024 38.528 38.487 0.108 0.000 0.972 140 N HN 0.378 nan 8.380 nan 0.000 0.435 141 Q N -0.454 119.332 119.800 -0.024 0.000 2.123 141 Q HA 0.055 4.394 4.340 -0.001 0.000 0.196 141 Q C 0.499 176.451 176.000 -0.080 0.000 0.958 141 Q CA 1.090 56.881 55.803 -0.021 0.000 0.841 141 Q CB -0.005 28.767 28.738 0.056 0.000 0.915 141 Q HN 0.413 nan 8.270 nan 0.000 0.455 142 T N -1.618 112.843 114.554 -0.154 0.000 3.504 142 T HA 0.302 4.651 4.350 -0.001 0.000 0.286 142 T C -2.368 172.101 174.700 -0.385 0.000 1.530 142 T CA -1.588 60.398 62.100 -0.191 0.000 1.652 142 T CB 1.291 70.114 68.868 -0.074 0.000 0.895 142 T HN -0.116 nan 8.240 nan 0.000 0.674 143 P HA -0.080 nan 4.420 nan 0.000 0.216 143 P C 1.317 178.336 177.300 -0.468 0.000 1.153 143 P CA 1.077 63.761 63.100 -0.693 0.000 0.848 143 P CB 0.196 31.523 31.700 -0.622 0.000 0.787 144 N N -0.203 118.322 118.700 -0.291 0.000 2.142 144 N HA -0.140 4.599 4.740 -0.001 0.000 0.186 144 N C 1.986 177.387 175.510 -0.182 0.000 1.023 144 N CA 0.957 53.885 53.050 -0.202 0.000 0.852 144 N CB -0.721 37.682 38.487 -0.141 0.000 0.998 144 N HN 0.189 nan 8.380 nan 0.000 0.424 145 R N 0.926 121.329 120.500 -0.161 0.000 2.066 145 R HA 0.007 4.346 4.340 -0.001 0.000 0.232 145 R C 2.053 178.280 176.300 -0.123 0.000 1.131 145 R CA 1.355 57.407 56.100 -0.079 0.000 0.955 145 R CB -0.229 30.081 30.300 0.017 0.000 0.851 145 R HN 0.156 nan 8.270 nan 0.000 0.432 146 A N 1.452 124.038 122.820 -0.390 0.000 1.908 146 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 146 A C 2.003 179.448 177.584 -0.232 0.000 1.181 146 A CA 1.726 53.347 52.037 -0.693 0.000 0.627 146 A CB -0.403 17.752 19.000 -1.408 0.000 0.818 146 A HN 0.373 nan 8.150 nan 0.000 0.445 147 K N -0.688 119.620 120.400 -0.154 0.000 2.103 147 K HA -0.152 4.167 4.320 -0.001 0.000 0.207 147 K C 2.310 178.904 176.600 -0.011 0.000 1.048 147 K CA 1.487 57.769 56.287 -0.007 0.000 0.930 147 K CB -0.206 32.276 32.500 -0.031 0.000 0.716 147 K HN 0.425 nan 8.250 nan 0.000 0.444 148 R N 0.406 120.862 120.500 -0.073 0.000 2.073 148 R HA -0.094 4.245 4.340 -0.001 0.000 0.234 148 R C 2.340 178.687 176.300 0.078 0.000 1.134 148 R CA 1.263 57.290 56.100 -0.121 0.000 0.952 148 R CB -0.403 29.662 30.300 -0.391 0.000 0.850 148 R HN 0.019 nan 8.270 nan 0.000 0.433 149 V N 1.352 121.368 119.914 0.171 0.000 2.358 149 V HA -0.203 3.916 4.120 -0.001 0.000 0.246 149 V C 2.281 178.485 176.094 0.182 0.000 1.047 149 V CA 1.541 63.965 62.300 0.206 0.000 1.035 149 V CB -0.355 31.695 31.823 0.378 0.000 0.658 149 V HN 0.268 nan 8.190 nan 0.000 0.452 150 I N 0.124 120.873 120.570 0.298 0.000 2.226 150 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 150 I C 2.527 178.776 176.117 0.221 0.000 1.100 150 I CA 1.883 63.397 61.300 0.356 0.000 1.374 150 I CB -0.602 37.562 38.000 0.274 0.000 1.057 150 I HN 0.311 nan 8.210 nan 0.000 0.413 151 T N -0.033 114.593 114.554 0.120 0.000 2.833 151 T HA -0.151 4.198 4.350 -0.001 0.000 0.269 151 T C 1.858 176.567 174.700 0.015 0.000 1.054 151 T CA 1.854 63.992 62.100 0.062 0.000 1.135 151 T CB -0.284 68.600 68.868 0.028 0.000 0.869 151 T HN 0.392 nan 8.240 nan 0.000 0.466 152 T N 1.603 116.151 114.554 -0.010 0.000 2.708 152 T HA -0.023 4.326 4.350 -0.001 0.000 0.266 152 T C 1.533 176.100 174.700 -0.223 0.000 1.037 152 T CA 0.990 62.992 62.100 -0.164 0.000 1.146 152 T CB -0.450 68.292 68.868 -0.209 0.000 0.865 152 T HN 0.278 nan 8.240 nan 0.000 0.435 153 F N 1.243 121.137 119.950 -0.094 0.000 2.186 153 F HA 0.105 4.631 4.527 -0.001 0.000 0.299 153 F C 2.552 178.218 175.800 -0.223 0.000 1.090 153 F CA 0.563 58.476 58.000 -0.146 0.000 1.307 153 F CB -0.393 38.626 39.000 0.031 0.000 1.019 153 F HN -0.021 nan 8.300 nan 0.000 0.489 154 R N -0.108 120.458 120.500 0.110 0.000 2.066 154 R HA -0.137 4.202 4.340 -0.001 0.000 0.232 154 R C 2.205 178.430 176.300 -0.125 0.000 1.131 154 R CA 2.063 58.201 56.100 0.062 0.000 0.955 154 R CB -0.381 29.980 30.300 0.102 0.000 0.851 154 R HN 0.396 nan 8.270 nan 0.000 0.432 155 T N -4.415 110.045 114.554 -0.156 0.000 3.037 155 T HA 0.184 4.534 4.350 -0.001 0.000 0.252 155 T C 1.320 175.841 174.700 -0.298 0.000 1.073 155 T CA 0.566 62.554 62.100 -0.186 0.000 1.091 155 T CB 0.630 69.437 68.868 -0.102 0.000 0.935 155 T HN 0.398 nan 8.240 nan 0.000 0.488 156 G N 1.705 110.269 108.800 -0.393 0.000 2.153 156 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.252 156 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.252 156 G C 0.250 174.922 174.900 -0.381 0.000 0.994 156 G CA 0.811 45.648 45.100 -0.438 0.000 0.698 156 G HN 1.258 nan 8.290 nan 0.000 0.521 157 T N -4.487 109.870 114.554 -0.328 0.000 2.888 157 T HA 0.590 4.939 4.350 -0.001 0.000 0.288 157 T C 0.264 174.796 174.700 -0.280 0.000 1.063 157 T CA -0.550 61.389 62.100 -0.268 0.000 1.010 157 T CB 1.414 70.229 68.868 -0.089 0.000 1.214 157 T HN 0.317 nan 8.240 nan 0.000 0.533 158 W N 0.407 121.707 121.300 -0.001 0.000 3.305 158 W HA 0.268 4.928 4.660 -0.001 0.000 0.392 158 W C 0.736 177.316 176.519 0.101 0.000 1.121 158 W CA -0.599 56.781 57.345 0.057 0.000 1.909 158 W CB 0.088 29.563 29.460 0.026 0.000 1.065 158 W HN 0.733 nan 8.180 nan 0.000 0.714 159 D N 0.800 121.325 120.400 0.209 0.000 2.190 159 D HA -0.210 4.429 4.640 -0.001 0.000 0.200 159 D C 2.197 178.564 176.300 0.112 0.000 0.992 159 D CA 1.615 55.698 54.000 0.139 0.000 0.854 159 D CB -0.460 40.379 40.800 0.065 0.000 0.936 159 D HN 0.212 nan 8.370 nan 0.000 0.462 160 A N -0.704 122.176 122.820 0.100 0.000 2.168 160 A HA -0.107 4.212 4.320 -0.001 0.000 0.215 160 A C 1.252 178.713 177.584 -0.206 0.000 1.152 160 A CA 0.667 52.661 52.037 -0.071 0.000 0.716 160 A CB -0.461 18.448 19.000 -0.151 0.000 0.794 160 A HN 0.260 nan 8.150 nan 0.000 0.465 161 Y N -0.319 120.045 120.300 0.105 0.000 2.444 161 Y HA 0.222 4.771 4.550 -0.001 0.000 0.249 161 Y C 0.377 176.301 175.900 0.040 0.000 1.134 161 Y CA -0.111 58.036 58.100 0.079 0.000 1.261 161 Y CB 0.344 38.873 38.460 0.115 0.000 1.143 161 Y HN 0.072 nan 8.280 nan 0.000 0.523 162 K N 1.218 121.713 120.400 0.158 0.000 2.297 162 K HA 0.210 4.529 4.320 -0.001 0.000 0.286 162 K C -0.020 176.605 176.600 0.042 0.000 1.053 162 K CA 0.536 56.877 56.287 0.089 0.000 0.940 162 K CB 0.482 33.033 32.500 0.086 0.000 1.019 162 K HN 0.331 nan 8.250 nan 0.000 0.475 163 N N -0.279 118.437 118.700 0.027 0.000 2.664 163 N HA -0.162 4.578 4.740 -0.001 0.000 0.174 163 N C -0.357 175.156 175.510 0.005 0.000 1.639 163 N CA 0.265 53.320 53.050 0.008 0.000 2.889 163 N CB -0.939 37.546 38.487 -0.003 0.000 1.294 163 N HN 0.234 nan 8.380 nan 0.000 0.929 164 L N 0.000 121.230 121.223 0.012 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.849 54.840 0.015 0.000 0.813 164 L CB 0.000 42.070 42.059 0.018 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502