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 1wms_1_B DATA FIRST_RESID 5 DATA SEQUENCE SSLFKVILLG DGGVGKSSLM NRYVTNKFDT XXXXTIGVEF LNKDLEVDGH DATA SEQUENCE FVTMQIWDTA GQERFRSLRT PFYRGSDCCL LTFSVDDSQS FQNLSNWKKE DATA SEQUENCE FIYYADXXXX ESFPFVILGN KIDISERQVS TEEAQAWCRD NGDYPYFETS DATA SEQUENCE AKDATNVAAA FEEAVRRVLA T 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.678 174.600 0.129 0.000 1.055 5 S CA 0.000 58.268 58.200 0.114 0.000 1.107 5 S CB 0.000 63.285 63.200 0.141 0.000 0.593 6 S N 2.069 117.840 115.700 0.120 0.000 2.931 6 S HA 0.166 4.716 4.470 0.132 0.000 0.342 6 S C -0.545 174.111 174.600 0.093 0.000 1.220 6 S CA 0.405 58.638 58.200 0.054 0.000 1.045 6 S CB -0.051 63.194 63.200 0.075 0.000 0.758 6 S HN 0.471 nan 8.310 nan 0.000 0.508 7 L N 7.075 128.275 121.223 -0.038 0.000 2.298 7 L HA 0.621 5.041 4.340 0.132 0.000 0.284 7 L C -1.401 175.424 176.870 -0.076 0.000 1.013 7 L CA -0.186 54.686 54.840 0.055 0.000 0.824 7 L CB 0.724 42.820 42.059 0.062 0.000 1.221 7 L HN 0.512 nan 8.230 nan 0.000 0.418 8 F N 4.391 124.394 119.950 0.089 0.000 2.411 8 F HA 0.445 5.046 4.527 0.123 0.000 0.352 8 F C 0.357 176.226 175.800 0.115 0.000 1.123 8 F CA -0.543 57.505 58.000 0.081 0.000 1.044 8 F CB 1.265 40.307 39.000 0.070 0.000 1.135 8 F HN 0.360 nan 8.300 nan 0.000 0.461 9 K N 3.853 124.392 120.400 0.231 0.000 2.262 9 K HA 0.621 5.020 4.320 0.132 0.000 0.282 9 K C -1.463 175.264 176.600 0.212 0.000 1.066 9 K CA -0.317 56.103 56.287 0.222 0.000 0.901 9 K CB 0.851 33.414 32.500 0.106 0.000 1.089 9 K HN 0.519 nan 8.250 nan 0.000 0.476 10 V N 6.459 126.530 119.914 0.263 0.000 2.540 10 V HA 0.432 4.632 4.120 0.132 0.000 0.302 10 V C -0.329 175.902 176.094 0.229 0.000 1.035 10 V CA -0.961 61.461 62.300 0.202 0.000 0.873 10 V CB 1.613 33.572 31.823 0.227 0.000 0.992 10 V HN 0.777 nan 8.190 nan 0.000 0.428 11 I N 5.049 125.677 120.570 0.098 0.000 2.404 11 I HA 0.537 4.787 4.170 0.132 0.000 0.293 11 I C -1.003 175.116 176.117 0.003 0.000 0.992 11 I CA -0.674 60.679 61.300 0.087 0.000 1.149 11 I CB 1.437 39.426 38.000 -0.018 0.000 1.315 11 I HN 0.520 nan 8.210 nan 0.000 0.446 12 L N 8.007 129.261 121.223 0.053 0.000 2.275 12 L HA 0.523 4.942 4.340 0.132 0.000 0.288 12 L C -0.843 175.953 176.870 -0.124 0.000 1.046 12 L CA -0.449 54.376 54.840 -0.026 0.000 0.805 12 L CB 1.315 43.397 42.059 0.039 0.000 1.193 12 L HN 0.507 nan 8.230 nan 0.000 0.426 13 L N 2.743 123.813 121.223 -0.255 0.000 2.354 13 L HA 0.968 5.388 4.340 0.132 0.000 0.264 13 L C 0.037 176.435 176.870 -0.788 0.000 1.008 13 L CA -0.666 53.854 54.840 -0.534 0.000 0.819 13 L CB 2.224 44.016 42.059 -0.445 0.000 1.339 13 L HN 0.730 nan 8.230 nan 0.000 0.420 14 G N 0.432 108.388 108.800 -1.408 0.000 2.339 14 G HA2 0.132 4.171 3.960 0.132 0.000 0.302 14 G HA3 0.132 4.171 3.960 0.132 0.000 0.302 14 G C -1.997 172.615 174.900 -0.480 0.000 1.425 14 G CA -0.949 43.492 45.100 -1.099 0.000 0.899 14 G HN 0.417 nan 8.290 nan 0.000 0.619 15 D N -0.067 120.398 120.400 0.110 0.000 2.419 15 D HA 0.435 5.155 4.640 0.132 0.000 0.236 15 D C 1.357 177.759 176.300 0.171 0.000 1.165 15 D CA 1.263 55.466 54.000 0.337 0.000 0.882 15 D CB 0.613 41.609 40.800 0.326 0.000 1.201 15 D HN 0.771 nan 8.370 nan 0.000 0.443 16 G N -0.423 108.494 108.800 0.195 0.000 2.353 16 G HA2 0.357 4.397 3.960 0.132 0.000 0.239 16 G HA3 0.357 4.397 3.960 0.132 0.000 0.239 16 G C 1.097 176.060 174.900 0.105 0.000 1.295 16 G CA 0.041 45.218 45.100 0.130 0.000 0.884 16 G HN 0.800 nan 8.290 nan 0.000 0.537 17 G N -0.117 108.730 108.800 0.080 0.000 2.176 17 G HA2 -0.234 3.806 3.960 0.132 0.000 0.253 17 G HA3 -0.234 3.806 3.960 0.132 0.000 0.253 17 G C 1.318 176.259 174.900 0.068 0.000 0.979 17 G CA 0.876 46.019 45.100 0.072 0.000 0.641 17 G HN 1.976 nan 8.290 nan 0.000 0.530 18 V N -2.019 117.932 119.914 0.062 0.000 2.970 18 V HA 0.507 4.707 4.120 0.132 0.000 0.260 18 V C 1.919 178.028 176.094 0.025 0.000 1.100 18 V CA 1.896 64.223 62.300 0.046 0.000 1.122 18 V CB -0.193 31.656 31.823 0.043 0.000 0.721 18 V HN 2.285 nan 8.190 nan 0.000 0.483 19 G N -0.067 108.756 108.800 0.038 0.000 2.147 19 G HA2 -0.179 3.861 3.960 0.132 0.000 0.128 19 G HA3 -0.179 3.861 3.960 0.132 0.000 0.128 19 G C 0.514 175.446 174.900 0.053 0.000 1.026 19 G CA 0.221 45.355 45.100 0.057 0.000 0.693 19 G HN 0.464 nan 8.290 nan 0.000 0.499 20 K N 0.531 120.951 120.400 0.033 0.000 2.002 20 K HA -0.047 4.353 4.320 0.132 0.000 0.209 20 K C 2.697 179.340 176.600 0.072 0.000 1.048 20 K CA 1.674 57.985 56.287 0.040 0.000 0.930 20 K CB -0.282 32.222 32.500 0.007 0.000 0.714 20 K HN 0.316 nan 8.250 nan 0.000 0.438 21 S N 0.642 116.375 115.700 0.055 0.000 2.368 21 S HA -0.140 4.409 4.470 0.132 0.000 0.225 21 S C 2.009 176.644 174.600 0.058 0.000 1.030 21 S CA 1.760 59.987 58.200 0.045 0.000 0.999 21 S CB -0.182 63.029 63.200 0.019 0.000 0.844 21 S HN 0.211 nan 8.310 nan 0.000 0.459 22 S N 1.353 117.103 115.700 0.083 0.000 2.383 22 S HA 0.085 4.634 4.470 0.132 0.000 0.227 22 S C 1.768 176.469 174.600 0.170 0.000 1.026 22 S CA 1.116 59.400 58.200 0.140 0.000 0.981 22 S CB -0.424 62.931 63.200 0.258 0.000 0.818 22 S HN 0.450 nan 8.310 nan 0.000 0.472 23 L N 0.951 122.266 121.223 0.154 0.000 2.027 23 L HA -0.081 4.339 4.340 0.132 0.000 0.206 23 L C 2.585 179.593 176.870 0.230 0.000 1.074 23 L CA 1.387 56.346 54.840 0.197 0.000 0.745 23 L CB -0.419 41.749 42.059 0.182 0.000 0.898 23 L HN 0.375 nan 8.230 nan 0.000 0.433 24 M N -0.319 119.388 119.600 0.178 0.000 2.117 24 M HA -0.195 4.364 4.480 0.132 0.000 0.262 24 M C 1.942 178.247 176.300 0.008 0.000 1.065 24 M CA 1.725 57.062 55.300 0.061 0.000 1.114 24 M CB -0.162 32.471 32.600 0.055 0.000 1.361 24 M HN 0.225 nan 8.290 nan 0.000 0.408 25 N N 0.433 119.149 118.700 0.027 0.000 2.188 25 N HA -0.177 4.643 4.740 0.132 0.000 0.184 25 N C 1.813 177.336 175.510 0.021 0.000 1.018 25 N CA 1.324 54.372 53.050 -0.003 0.000 0.858 25 N CB -0.475 38.005 38.487 -0.012 0.000 0.989 25 N HN 0.370 nan 8.380 nan 0.000 0.426 26 R N 0.448 121.002 120.500 0.089 0.000 2.081 26 R HA -0.143 4.276 4.340 0.132 0.000 0.235 26 R C 2.134 178.488 176.300 0.091 0.000 1.131 26 R CA 1.148 57.313 56.100 0.109 0.000 0.960 26 R CB -0.874 29.517 30.300 0.152 0.000 0.856 26 R HN 0.236 nan 8.270 nan 0.000 0.436 27 Y N -0.173 120.084 120.300 -0.072 0.000 2.145 27 Y HA -0.106 4.512 4.550 0.114 0.000 0.286 27 Y C 1.870 177.668 175.900 -0.171 0.000 1.145 27 Y CA 1.669 59.674 58.100 -0.159 0.000 1.148 27 Y CB -0.321 37.874 38.460 -0.442 0.000 0.981 27 Y HN -0.063 nan 8.280 nan 0.000 0.507 28 V N -0.579 119.179 119.914 -0.259 0.000 2.535 28 V HA -0.150 4.049 4.120 0.132 0.000 0.246 28 V C 2.110 178.072 176.094 -0.220 0.000 1.045 28 V CA 2.226 64.326 62.300 -0.334 0.000 1.058 28 V CB -0.751 30.933 31.823 -0.232 0.000 0.689 28 V HN 0.634 nan 8.190 nan 0.000 0.461 29 T N -4.208 110.266 114.554 -0.133 0.000 3.010 29 T HA 0.146 4.576 4.350 0.132 0.000 0.257 29 T C 0.947 175.608 174.700 -0.065 0.000 1.020 29 T CA 0.455 62.496 62.100 -0.097 0.000 0.938 29 T CB -0.250 68.574 68.868 -0.074 0.000 1.049 29 T HN 0.321 nan 8.240 nan 0.000 0.522 30 N N 1.177 119.849 118.700 -0.047 0.000 2.735 30 N HA -0.160 4.659 4.740 0.132 0.000 0.248 30 N C -1.056 174.465 175.510 0.018 0.000 1.083 30 N CA 0.805 53.850 53.050 -0.009 0.000 0.703 30 N CB -1.415 37.057 38.487 -0.025 0.000 1.005 30 N HN 0.723 nan 8.380 nan 0.000 0.550 31 K N -0.081 120.339 120.400 0.033 0.000 2.375 31 K HA 0.594 4.993 4.320 0.132 0.000 0.249 31 K C -1.081 175.597 176.600 0.132 0.000 0.942 31 K CA -0.775 55.545 56.287 0.055 0.000 0.806 31 K CB 1.619 34.123 32.500 0.006 0.000 1.227 31 K HN 0.122 nan 8.250 nan 0.000 0.430 32 F N 3.187 123.129 119.950 -0.014 0.000 2.536 32 F HA 0.312 4.915 4.527 0.128 0.000 0.322 32 F C -1.548 174.245 175.800 -0.011 0.000 1.144 32 F CA -0.677 57.317 58.000 -0.010 0.000 0.924 32 F CB 1.342 40.339 39.000 -0.005 0.000 1.181 32 F HN 0.529 nan 8.300 nan 0.000 0.438 33 D N 4.980 125.015 120.400 -0.608 0.000 2.542 33 D HA 0.418 5.137 4.640 0.132 0.000 0.252 33 D C -0.347 175.618 176.300 -0.558 0.000 1.222 33 D CA -0.016 53.740 54.000 -0.407 0.000 0.895 33 D CB 1.437 42.109 40.800 -0.212 0.000 1.207 33 D HN 0.856 nan 8.370 nan 0.000 0.558 40 I N 1.386 121.960 120.570 0.007 0.000 3.860 40 I HA 0.493 4.742 4.170 0.132 0.000 0.319 40 I C 0.767 176.913 176.117 0.048 0.000 1.279 40 I CA 0.093 61.413 61.300 0.033 0.000 1.220 40 I CB -0.455 37.566 38.000 0.034 0.000 1.027 40 I HN 0.566 nan 8.210 nan 0.000 0.428 41 G N 1.434 110.249 108.800 0.025 0.000 2.971 41 G HA2 0.521 4.560 3.960 0.132 0.000 0.235 41 G HA3 0.521 4.560 3.960 0.132 0.000 0.235 41 G C -0.668 174.253 174.900 0.035 0.000 1.351 41 G CA -0.429 44.691 45.100 0.034 0.000 1.039 41 G HN -0.043 nan 8.290 nan 0.000 0.563 42 V N 0.551 120.486 119.914 0.035 0.000 2.637 42 V HA 0.344 4.543 4.120 0.132 0.000 0.296 42 V C 0.241 176.322 176.094 -0.021 0.000 1.046 42 V CA 0.261 62.597 62.300 0.060 0.000 1.066 42 V CB 1.099 32.962 31.823 0.067 0.000 0.968 42 V HN 0.747 nan 8.190 nan 0.000 0.483 43 E N 3.640 123.828 120.200 -0.021 0.000 2.314 43 E HA 0.668 5.097 4.350 0.132 0.000 0.272 43 E C -1.747 174.741 176.600 -0.187 0.000 0.884 43 E CA -0.676 55.620 56.400 -0.173 0.000 0.753 43 E CB 2.154 31.767 29.700 -0.146 0.000 1.213 43 E HN 0.529 nan 8.360 nan 0.000 0.432 44 F N 1.901 121.541 119.950 -0.516 0.000 2.588 44 F HA 0.660 5.176 4.527 -0.019 0.000 0.310 44 F C -1.744 173.823 175.800 -0.390 0.000 1.082 44 F CA -1.067 56.552 58.000 -0.635 0.000 0.929 44 F CB 0.933 39.039 39.000 -1.489 0.000 1.254 44 F HN 0.235 nan 8.300 nan 0.000 0.455 45 L N 2.531 123.675 121.223 -0.131 0.000 2.354 45 L HA 0.562 4.982 4.340 0.132 0.000 0.264 45 L C -0.883 175.976 176.870 -0.019 0.000 1.008 45 L CA -1.031 53.739 54.840 -0.118 0.000 0.819 45 L CB 2.316 44.303 42.059 -0.120 0.000 1.339 45 L HN 0.661 nan 8.230 nan 0.000 0.420 46 N N 1.568 120.251 118.700 -0.029 0.000 2.370 46 N HA 0.510 5.330 4.740 0.132 0.000 0.303 46 N C -1.239 174.236 175.510 -0.058 0.000 1.103 46 N CA -0.675 52.379 53.050 0.005 0.000 0.848 46 N CB 2.856 41.358 38.487 0.025 0.000 1.235 46 N HN 0.434 nan 8.380 nan 0.000 0.496 47 K N 0.804 121.180 120.400 -0.039 0.000 2.535 47 K HA 0.242 4.641 4.320 0.132 0.000 0.251 47 K C -1.807 174.765 176.600 -0.046 0.000 0.942 47 K CA -0.601 55.617 56.287 -0.115 0.000 0.798 47 K CB 1.419 33.772 32.500 -0.245 0.000 1.267 47 K HN 0.295 nan 8.250 nan 0.000 0.434 48 D N 4.145 124.502 120.400 -0.071 0.000 2.304 48 D HA 0.360 5.079 4.640 0.132 0.000 0.250 48 D C -0.132 176.148 176.300 -0.034 0.000 1.107 48 D CA 0.017 53.993 54.000 -0.039 0.000 0.885 48 D CB 0.820 41.572 40.800 -0.080 0.000 1.192 48 D HN 0.519 nan 8.370 nan 0.000 0.436 49 L N -0.981 120.258 121.223 0.026 0.000 2.332 49 L HA 0.759 5.178 4.340 0.132 0.000 0.242 49 L C -0.747 176.182 176.870 0.099 0.000 1.127 49 L CA -0.991 53.874 54.840 0.043 0.000 0.948 49 L CB 2.037 44.131 42.059 0.058 0.000 1.553 49 L HN 0.146 nan 8.230 nan 0.000 0.419 50 E N -0.154 120.110 120.200 0.107 0.000 2.331 50 E HA 0.693 5.122 4.350 0.132 0.000 0.275 50 E C -2.083 174.579 176.600 0.104 0.000 0.895 50 E CA -0.732 55.770 56.400 0.170 0.000 0.753 50 E CB 3.036 32.868 29.700 0.221 0.000 1.216 50 E HN 0.529 nan 8.360 nan 0.000 0.434 51 V N 3.851 123.831 119.914 0.110 0.000 2.623 51 V HA 0.233 4.433 4.120 0.132 0.000 0.304 51 V C -0.738 175.408 176.094 0.086 0.000 1.054 51 V CA -0.716 61.614 62.300 0.050 0.000 0.882 51 V CB 1.797 33.598 31.823 -0.036 0.000 1.002 51 V HN 0.946 nan 8.190 nan 0.000 0.424 52 D N 3.888 124.332 120.400 0.072 0.000 2.811 52 D HA -0.206 4.513 4.640 0.132 0.000 0.231 52 D C 1.338 177.760 176.300 0.203 0.000 1.157 52 D CA 1.898 55.959 54.000 0.103 0.000 0.716 52 D CB -1.097 39.734 40.800 0.052 0.000 1.077 52 D HN 1.537 nan 8.370 nan 0.000 0.428 53 G N -0.828 108.059 108.800 0.145 0.000 2.179 53 G HA2 -0.320 3.719 3.960 0.132 0.000 0.260 53 G HA3 -0.320 3.719 3.960 0.132 0.000 0.260 53 G C 0.110 175.000 174.900 -0.017 0.000 0.977 53 G CA 0.475 45.616 45.100 0.068 0.000 0.641 53 G HN 0.669 nan 8.290 nan 0.000 0.533 54 H N -0.541 118.504 119.070 -0.043 0.000 2.457 54 H HA 0.470 5.105 4.556 0.132 0.000 0.335 54 H C -0.164 175.219 175.328 0.092 0.000 1.115 54 H CA -0.819 55.185 56.048 -0.074 0.000 1.219 54 H CB 0.849 30.616 29.762 0.007 0.000 1.471 54 H HN 0.018 nan 8.280 nan 0.000 0.491 55 F N 2.763 122.799 119.950 0.144 0.000 2.504 55 F HA 0.136 4.742 4.527 0.132 0.000 0.369 55 F C 0.860 176.752 175.800 0.154 0.000 1.082 55 F CA -0.549 57.517 58.000 0.111 0.000 1.216 55 F CB 0.172 39.213 39.000 0.069 0.000 1.108 55 F HN 0.214 nan 8.300 nan 0.000 0.554 56 V N -0.258 119.856 119.914 0.334 0.000 3.130 56 V HA 0.866 5.065 4.120 0.132 0.000 0.310 56 V C -0.555 175.676 176.094 0.230 0.000 1.158 56 V CA -0.696 61.791 62.300 0.312 0.000 1.029 56 V CB 2.027 34.065 31.823 0.359 0.000 1.057 56 V HN 0.618 nan 8.190 nan 0.000 0.436 57 T N 3.805 118.520 114.554 0.269 0.000 2.861 57 T HA 0.593 5.022 4.350 0.132 0.000 0.287 57 T C -0.618 174.243 174.700 0.270 0.000 1.003 57 T CA -0.301 61.916 62.100 0.196 0.000 0.977 57 T CB 1.532 70.487 68.868 0.144 0.000 0.996 57 T HN 0.959 nan 8.240 nan 0.000 0.448 58 M N 2.936 122.658 119.600 0.204 0.000 2.268 58 M HA 0.438 4.997 4.480 0.132 0.000 0.344 58 M C -0.806 175.615 176.300 0.203 0.000 1.106 58 M CA -0.609 54.830 55.300 0.232 0.000 1.010 58 M CB 1.464 34.182 32.600 0.197 0.000 1.649 58 M HN 0.597 nan 8.290 nan 0.000 0.443 59 Q N 5.183 125.137 119.800 0.257 0.000 2.357 59 Q HA 0.510 4.929 4.340 0.132 0.000 0.266 59 Q C -1.758 174.457 176.000 0.359 0.000 1.021 59 Q CA -0.462 55.506 55.803 0.275 0.000 0.784 59 Q CB 1.205 30.142 28.738 0.330 0.000 1.243 59 Q HN 0.764 nan 8.270 nan 0.000 0.465 60 I N 3.854 124.575 120.570 0.251 0.000 2.321 60 I HA 0.321 4.570 4.170 0.132 0.000 0.291 60 I C -0.930 175.337 176.117 0.249 0.000 0.998 60 I CA -0.529 60.935 61.300 0.274 0.000 1.227 60 I CB 0.680 38.765 38.000 0.141 0.000 1.368 60 I HN 0.527 nan 8.210 nan 0.000 0.466 61 W N 5.000 126.401 121.300 0.168 0.000 2.478 61 W HA 0.349 5.118 4.660 0.182 0.000 0.318 61 W C -0.109 176.494 176.519 0.139 0.000 1.062 61 W CA -0.381 57.072 57.345 0.180 0.000 1.210 61 W CB 1.018 30.563 29.460 0.142 0.000 1.325 61 W HN 0.292 nan 8.180 nan 0.000 0.496 62 D N 1.756 122.334 120.400 0.297 0.000 2.461 62 D HA 0.157 4.876 4.640 0.132 0.000 0.240 62 D C 0.768 177.220 176.300 0.254 0.000 1.094 62 D CA -0.165 53.960 54.000 0.209 0.000 0.868 62 D CB 1.008 41.878 40.800 0.117 0.000 1.062 62 D HN 0.428 nan 8.370 nan 0.000 0.530 63 T N 0.278 115.014 114.554 0.303 0.000 3.122 63 T HA 0.293 4.723 4.350 0.132 0.000 0.250 63 T C 1.666 176.549 174.700 0.305 0.000 1.067 63 T CA 0.269 62.595 62.100 0.376 0.000 0.966 63 T CB 0.526 69.727 68.868 0.555 0.000 1.002 63 T HN 0.219 nan 8.240 nan 0.000 0.542 64 A N 2.145 125.100 122.820 0.224 0.000 1.851 64 A HA 0.426 4.825 4.320 0.132 0.000 0.216 64 A C 2.003 179.715 177.584 0.214 0.000 1.195 64 A CA 1.315 53.486 52.037 0.223 0.000 0.622 64 A CB -1.542 17.552 19.000 0.157 0.000 0.831 64 A HN 1.326 nan 8.150 nan 0.000 0.444 65 G N -1.254 107.646 108.800 0.167 0.000 2.598 65 G HA2 -0.280 3.759 3.960 0.132 0.000 0.269 65 G HA3 -0.280 3.759 3.960 0.132 0.000 0.269 65 G C -0.160 174.840 174.900 0.167 0.000 1.289 65 G CA 0.243 45.436 45.100 0.155 0.000 0.926 65 G HN 0.786 nan 8.290 nan 0.000 0.567 66 Q N 0.655 120.576 119.800 0.200 0.000 2.296 66 Q HA 0.292 4.711 4.340 0.132 0.000 0.263 66 Q C 1.539 177.649 176.000 0.184 0.000 1.026 66 Q CA 0.514 56.450 55.803 0.221 0.000 0.912 66 Q CB 1.194 30.164 28.738 0.388 0.000 1.198 66 Q HN 0.718 nan 8.270 nan 0.000 0.407 67 E N 4.456 124.725 120.200 0.115 0.000 2.130 67 E HA -0.274 4.155 4.350 0.132 0.000 0.196 67 E C 1.474 178.074 176.600 -0.000 0.000 0.998 67 E CA 1.980 58.426 56.400 0.076 0.000 0.806 67 E CB 0.066 29.799 29.700 0.055 0.000 0.738 67 E HN 0.634 nan 8.360 nan 0.000 0.459 68 R N -0.572 119.860 120.500 -0.114 0.000 2.237 68 R HA -0.041 4.378 4.340 0.132 0.000 0.219 68 R C 0.877 176.937 176.300 -0.401 0.000 1.080 68 R CA 1.198 57.112 56.100 -0.310 0.000 0.995 68 R CB -0.470 29.525 30.300 -0.508 0.000 0.875 68 R HN 0.240 nan 8.270 nan 0.000 0.462 69 F N 2.078 122.052 119.950 0.039 0.000 2.684 69 F HA 0.325 4.930 4.527 0.130 0.000 0.298 69 F C 1.830 177.651 175.800 0.036 0.000 1.120 69 F CA -0.912 57.111 58.000 0.039 0.000 1.332 69 F CB 0.370 39.400 39.000 0.050 0.000 0.986 69 F HN -0.034 nan 8.300 nan 0.000 0.524 70 R N 0.145 120.727 120.500 0.136 0.000 2.117 70 R HA -0.200 4.220 4.340 0.132 0.000 0.243 70 R C 1.994 178.293 176.300 -0.001 0.000 1.143 70 R CA 1.857 58.004 56.100 0.078 0.000 0.968 70 R CB -1.249 29.073 30.300 0.036 0.000 0.863 70 R HN 0.347 nan 8.270 nan 0.000 0.444 71 S N 1.025 116.725 115.700 0.000 0.000 2.474 71 S HA -0.015 4.534 4.470 0.132 0.000 0.235 71 S C 1.892 176.484 174.600 -0.012 0.000 0.997 71 S CA 0.775 58.945 58.200 -0.049 0.000 0.949 71 S CB -0.238 62.966 63.200 0.006 0.000 0.766 71 S HN 0.393 nan 8.310 nan 0.000 0.517 72 L N 1.057 122.331 121.223 0.085 0.000 2.567 72 L HA 0.233 4.652 4.340 0.132 0.000 0.225 72 L C 2.775 179.762 176.870 0.194 0.000 1.119 72 L CA 0.459 55.375 54.840 0.126 0.000 0.871 72 L CB -0.268 41.887 42.059 0.159 0.000 1.036 72 L HN 0.472 nan 8.230 nan 0.000 0.459 73 R N -0.187 120.400 120.500 0.144 0.000 2.156 73 R HA -0.026 4.393 4.340 0.132 0.000 0.207 73 R C 2.058 178.390 176.300 0.054 0.000 1.040 73 R CA 1.239 57.484 56.100 0.242 0.000 1.013 73 R CB -0.823 29.609 30.300 0.220 0.000 0.931 73 R HN 0.198 nan 8.270 nan 0.000 0.465 74 T N -1.112 113.244 114.554 -0.330 0.000 2.881 74 T HA 0.065 4.494 4.350 0.132 0.000 0.270 74 T C -0.996 173.425 174.700 -0.466 0.000 1.068 74 T CA 0.314 61.924 62.100 -0.817 0.000 1.131 74 T CB -0.905 67.399 68.868 -0.940 0.000 0.871 74 T HN 0.182 nan 8.240 nan 0.000 0.479 75 P HA 0.005 nan 4.420 nan 0.000 0.221 75 P C 0.654 177.621 177.300 -0.554 0.000 1.145 75 P CA 0.767 63.597 63.100 -0.450 0.000 0.795 75 P CB -0.358 30.994 31.700 -0.580 0.000 0.775 76 F N -3.562 116.326 119.950 -0.104 0.000 2.811 76 F HA 0.003 4.623 4.527 0.154 0.000 0.301 76 F C 1.809 177.546 175.800 -0.106 0.000 1.151 76 F CA 0.413 58.300 58.000 -0.190 0.000 1.412 76 F CB -0.758 38.190 39.000 -0.087 0.000 1.113 76 F HN -0.064 nan 8.300 nan 0.000 0.579 77 Y N 0.319 120.592 120.300 -0.046 0.000 2.242 77 Y HA -0.001 4.622 4.550 0.122 0.000 0.291 77 Y C 1.422 177.258 175.900 -0.106 0.000 1.137 77 Y CA 0.010 58.112 58.100 0.004 0.000 1.181 77 Y CB -0.922 37.563 38.460 0.042 0.000 0.989 77 Y HN -0.151 nan 8.280 nan 0.000 0.527 78 R N 0.034 120.514 120.500 -0.033 0.000 2.640 78 R HA 0.151 4.571 4.340 0.132 0.000 0.270 78 R C 1.365 177.598 176.300 -0.112 0.000 1.024 78 R CA 1.140 57.173 56.100 -0.110 0.000 1.085 78 R CB -0.216 29.990 30.300 -0.156 0.000 0.963 78 R HN 0.567 nan 8.270 nan 0.000 0.426 79 G N 1.537 110.299 108.800 -0.063 0.000 2.199 79 G HA2 -0.289 3.750 3.960 0.132 0.000 0.254 79 G HA3 -0.289 3.750 3.960 0.132 0.000 0.254 79 G C 0.074 174.986 174.900 0.020 0.000 0.982 79 G CA 0.195 45.272 45.100 -0.039 0.000 0.632 79 G HN 0.569 nan 8.290 nan 0.000 0.529 80 S N 1.052 116.798 115.700 0.078 0.000 2.549 80 S HA 0.339 4.888 4.470 0.132 0.000 0.286 80 S C 0.906 175.708 174.600 0.337 0.000 1.314 80 S CA 0.222 58.533 58.200 0.184 0.000 1.062 80 S CB 1.039 64.416 63.200 0.294 0.000 0.865 80 S HN 0.322 nan 8.310 nan 0.000 0.498 81 D N 0.309 120.848 120.400 0.232 0.000 2.301 81 D HA 0.121 4.840 4.640 0.132 0.000 0.206 81 D C 0.389 176.604 176.300 -0.142 0.000 0.979 81 D CA 0.503 54.579 54.000 0.127 0.000 0.874 81 D CB 0.393 41.257 40.800 0.107 0.000 0.968 81 D HN 0.421 nan 8.370 nan 0.000 0.510 82 C N 0.192 119.456 119.300 -0.059 0.000 3.082 82 C HA 0.559 5.099 4.460 0.132 0.000 0.324 82 C C -1.260 173.627 174.990 -0.172 0.000 1.210 82 C CA -0.951 57.892 59.018 -0.291 0.000 1.366 82 C CB 1.021 28.633 27.740 -0.213 0.000 1.756 82 C HN 0.358 nan 8.230 nan 0.000 0.485 83 C N 6.242 125.336 119.300 -0.344 0.000 2.369 83 C HA 0.778 5.317 4.460 0.132 0.000 0.322 83 C C -0.977 173.895 174.990 -0.198 0.000 1.258 83 C CA -0.467 58.298 59.018 -0.422 0.000 1.487 83 C CB -0.173 27.006 27.740 -0.934 0.000 2.165 83 C HN 0.809 nan 8.230 nan 0.000 0.483 84 L N 7.204 128.339 121.223 -0.148 0.000 2.270 84 L HA 0.465 4.885 4.340 0.132 0.000 0.286 84 L C 0.075 176.901 176.870 -0.073 0.000 1.059 84 L CA 0.343 55.117 54.840 -0.109 0.000 0.839 84 L CB 0.866 42.803 42.059 -0.203 0.000 1.221 84 L HN 0.576 nan 8.230 nan 0.000 0.431 85 L N 3.527 124.764 121.223 0.023 0.000 2.281 85 L HA 0.430 4.849 4.340 0.132 0.000 0.285 85 L C 0.151 177.056 176.870 0.059 0.000 1.074 85 L CA -0.089 54.768 54.840 0.028 0.000 0.817 85 L CB 0.620 42.755 42.059 0.126 0.000 1.168 85 L HN 0.540 nan 8.230 nan 0.000 0.434 86 T N 3.606 118.145 114.554 -0.025 0.000 2.829 86 T HA 0.660 5.090 4.350 0.132 0.000 0.280 86 T C -0.509 174.257 174.700 0.111 0.000 0.999 86 T CA -0.394 61.708 62.100 0.002 0.000 0.983 86 T CB 1.330 70.145 68.868 -0.088 0.000 0.968 86 T HN 0.369 nan 8.240 nan 0.000 0.446 87 F N -0.313 119.659 119.950 0.036 0.000 2.664 87 F HA 0.888 5.494 4.527 0.132 0.000 0.329 87 F C -0.296 175.546 175.800 0.070 0.000 1.090 87 F CA -1.384 56.659 58.000 0.071 0.000 0.978 87 F CB 1.303 40.389 39.000 0.145 0.000 1.378 87 F HN 0.442 nan 8.300 nan 0.000 0.495 88 S N 0.426 116.198 115.700 0.120 0.000 2.472 88 S HA 0.460 5.010 4.470 0.132 0.000 0.303 88 S C 0.688 175.356 174.600 0.114 0.000 1.099 88 S CA -0.259 57.933 58.200 -0.014 0.000 1.077 88 S CB 1.380 64.609 63.200 0.050 0.000 1.031 88 S HN 1.266 nan 8.310 nan 0.000 0.487 89 V N 1.686 121.593 119.914 -0.012 0.000 3.078 89 V HA 0.030 4.229 4.120 0.132 0.000 0.265 89 V C 1.365 177.509 176.094 0.084 0.000 1.122 89 V CA 1.748 64.107 62.300 0.099 0.000 1.141 89 V CB -0.788 31.051 31.823 0.027 0.000 0.735 89 V HN 0.898 nan 8.190 nan 0.000 0.498 90 D N -0.351 120.088 120.400 0.065 0.000 2.325 90 D HA 0.050 4.770 4.640 0.132 0.000 0.225 90 D C 0.187 176.534 176.300 0.080 0.000 1.096 90 D CA 0.153 54.187 54.000 0.057 0.000 0.844 90 D CB 0.053 40.876 40.800 0.039 0.000 0.925 90 D HN 0.579 nan 8.370 nan 0.000 0.513 91 D N 0.215 120.690 120.400 0.125 0.000 2.346 91 D HA 0.078 4.797 4.640 0.132 0.000 0.255 91 D C 0.881 177.280 176.300 0.166 0.000 1.276 91 D CA -0.417 53.663 54.000 0.134 0.000 0.941 91 D CB 1.556 42.441 40.800 0.143 0.000 1.199 91 D HN -0.147 nan 8.370 nan 0.000 0.537 92 S N 3.091 118.862 115.700 0.118 0.000 2.374 92 S HA -0.289 4.261 4.470 0.132 0.000 0.227 92 S C 1.659 176.340 174.600 0.135 0.000 1.037 92 S CA 2.003 60.275 58.200 0.120 0.000 1.024 92 S CB 0.047 63.293 63.200 0.077 0.000 0.861 92 S HN 0.467 nan 8.310 nan 0.000 0.456 93 Q N 1.534 121.397 119.800 0.105 0.000 2.084 93 Q HA -0.087 4.333 4.340 0.132 0.000 0.202 93 Q C 2.298 178.361 176.000 0.106 0.000 0.978 93 Q CA 2.486 58.340 55.803 0.084 0.000 0.844 93 Q CB -0.805 27.978 28.738 0.075 0.000 0.898 93 Q HN 0.766 nan 8.270 nan 0.000 0.426 94 S N -0.857 114.944 115.700 0.167 0.000 2.399 94 S HA -0.156 4.393 4.470 0.132 0.000 0.231 94 S C 1.854 176.566 174.600 0.188 0.000 1.022 94 S CA 1.029 59.364 58.200 0.225 0.000 0.983 94 S CB -0.774 62.591 63.200 0.276 0.000 0.803 94 S HN 0.478 nan 8.310 nan 0.000 0.480 95 F N 2.634 122.530 119.950 -0.091 0.000 2.146 95 F HA 0.060 4.665 4.527 0.130 0.000 0.298 95 F C 2.607 178.131 175.800 -0.459 0.000 1.096 95 F CA 1.445 59.124 58.000 -0.534 0.000 1.275 95 F CB -0.561 38.010 39.000 -0.716 0.000 1.008 95 F HN 0.103 nan 8.300 nan 0.000 0.480 96 Q N 0.477 120.094 119.800 -0.305 0.000 2.170 96 Q HA -0.203 4.217 4.340 0.132 0.000 0.203 96 Q C 1.615 177.440 176.000 -0.292 0.000 0.976 96 Q CA 1.720 57.313 55.803 -0.349 0.000 0.858 96 Q CB -1.016 27.651 28.738 -0.119 0.000 0.907 96 Q HN 0.628 nan 8.270 nan 0.000 0.433 97 N N 0.092 118.701 118.700 -0.152 0.000 2.521 97 N HA 0.029 4.849 4.740 0.132 0.000 0.188 97 N C 1.522 177.037 175.510 0.008 0.000 1.146 97 N CA -0.194 52.822 53.050 -0.057 0.000 0.893 97 N CB 0.073 38.604 38.487 0.074 0.000 0.975 97 N HN 0.151 nan 8.380 nan 0.000 0.451 98 L N 0.140 121.236 121.223 -0.212 0.000 2.046 98 L HA -0.183 4.237 4.340 0.132 0.000 0.208 98 L C 2.194 179.071 176.870 0.012 0.000 1.077 98 L CA 1.005 55.746 54.840 -0.164 0.000 0.747 98 L CB -0.380 41.190 42.059 -0.816 0.000 0.896 98 L HN 0.185 nan 8.230 nan 0.000 0.432 99 S N 0.046 115.740 115.700 -0.010 0.000 2.370 99 S HA -0.160 4.389 4.470 0.132 0.000 0.226 99 S C 1.707 176.369 174.600 0.104 0.000 1.033 99 S CA 1.439 59.745 58.200 0.178 0.000 1.011 99 S CB -0.363 62.941 63.200 0.172 0.000 0.852 99 S HN 0.455 nan 8.310 nan 0.000 0.457 100 N N 0.167 118.876 118.700 0.015 0.000 2.270 100 N HA -0.020 4.799 4.740 0.132 0.000 0.181 100 N C 1.256 176.757 175.510 -0.015 0.000 1.016 100 N CA 0.721 53.743 53.050 -0.047 0.000 0.870 100 N CB -0.332 38.059 38.487 -0.161 0.000 0.979 100 N HN 0.560 nan 8.380 nan 0.000 0.431 101 W N 1.891 123.241 121.300 0.083 0.000 2.358 101 W HA -0.052 4.702 4.660 0.156 0.000 0.303 101 W C 2.467 179.100 176.519 0.190 0.000 1.208 101 W CA 0.627 58.054 57.345 0.137 0.000 1.274 101 W CB -0.051 29.466 29.460 0.095 0.000 1.138 101 W HN 0.046 nan 8.180 nan 0.000 0.515 102 K N 1.079 121.690 120.400 0.353 0.000 2.057 102 K HA -0.210 4.189 4.320 0.132 0.000 0.207 102 K C 1.817 178.596 176.600 0.300 0.000 1.049 102 K CA 1.536 57.967 56.287 0.241 0.000 0.931 102 K CB -0.178 32.315 32.500 -0.012 0.000 0.714 102 K HN 0.057 nan 8.250 nan 0.000 0.440 103 K N 0.549 121.078 120.400 0.215 0.000 2.057 103 K HA -0.190 4.209 4.320 0.132 0.000 0.207 103 K C 2.166 178.913 176.600 0.245 0.000 1.049 103 K CA 1.639 58.031 56.287 0.176 0.000 0.931 103 K CB -0.078 32.471 32.500 0.083 0.000 0.714 103 K HN 0.305 nan 8.250 nan 0.000 0.440 104 E N 0.473 120.859 120.200 0.309 0.000 2.051 104 E HA -0.223 4.207 4.350 0.132 0.000 0.192 104 E C 1.902 178.884 176.600 0.637 0.000 0.991 104 E CA 1.081 57.765 56.400 0.472 0.000 0.799 104 E CB -0.124 29.845 29.700 0.447 0.000 0.748 104 E HN 0.223 nan 8.360 nan 0.000 0.449 105 F N 1.414 121.643 119.950 0.464 0.000 2.069 105 F HA -0.197 4.407 4.527 0.128 0.000 0.298 105 F C 2.029 177.991 175.800 0.270 0.000 1.113 105 F CA 1.701 59.912 58.000 0.352 0.000 1.214 105 F CB -0.285 38.853 39.000 0.231 0.000 0.978 105 F HN 0.020 nan 8.300 nan 0.000 0.474 106 I N -1.070 119.600 120.570 0.166 0.000 2.226 106 I HA -0.319 3.931 4.170 0.132 0.000 0.245 106 I C 2.254 178.316 176.117 -0.092 0.000 1.100 106 I CA 1.522 62.802 61.300 -0.032 0.000 1.374 106 I CB -0.664 37.434 38.000 0.162 0.000 1.057 106 I HN 0.241 nan 8.210 nan 0.000 0.413 107 Y N 0.747 120.981 120.300 -0.109 0.000 2.163 107 Y HA -0.288 4.341 4.550 0.131 0.000 0.288 107 Y C 2.180 177.880 175.900 -0.333 0.000 1.136 107 Y CA 1.680 59.622 58.100 -0.263 0.000 1.147 107 Y CB -0.436 37.788 38.460 -0.393 0.000 0.987 107 Y HN 0.086 nan 8.280 nan 0.000 0.509 108 Y N -0.270 119.959 120.300 -0.119 0.000 2.490 108 Y HA 0.330 4.961 4.550 0.135 0.000 0.285 108 Y C 1.466 177.202 175.900 -0.273 0.000 1.117 108 Y CA 0.089 58.048 58.100 -0.234 0.000 1.262 108 Y CB -0.593 37.801 38.460 -0.109 0.000 1.043 108 Y HN 0.097 nan 8.280 nan 0.000 0.553 109 A N -0.284 122.398 122.820 -0.229 0.000 2.271 109 A HA 0.542 4.942 4.320 0.132 0.000 0.288 109 A C -0.453 176.911 177.584 -0.367 0.000 1.094 109 A CA -0.200 51.604 52.037 -0.388 0.000 0.828 109 A CB 0.454 18.846 19.000 -1.014 0.000 1.091 109 A HN 0.175 nan 8.150 nan 0.000 0.493 116 S N -0.066 115.780 115.700 0.243 0.000 2.559 116 S HA 0.356 4.905 4.470 0.132 0.000 0.226 116 S C 0.075 174.817 174.600 0.237 0.000 1.000 116 S CA -0.633 57.691 58.200 0.208 0.000 0.948 116 S CB -0.182 63.097 63.200 0.131 0.000 0.870 116 S HN 0.195 nan 8.310 nan 0.000 0.497 117 F N 5.334 125.385 119.950 0.169 0.000 2.607 117 F HA 0.331 4.932 4.527 0.122 0.000 0.374 117 F C -2.384 173.426 175.800 0.017 0.000 1.104 117 F CA -1.721 56.325 58.000 0.077 0.000 1.296 117 F CB 0.509 39.556 39.000 0.078 0.000 1.085 117 F HN 0.047 nan 8.300 nan 0.000 0.584 118 P HA 0.203 nan 4.420 nan 0.000 0.287 118 P C -1.343 175.572 177.300 -0.643 0.000 1.281 118 P CA 0.130 62.964 63.100 -0.443 0.000 0.781 118 P CB 0.463 31.910 31.700 -0.422 0.000 0.903 119 F N 1.480 121.217 119.950 -0.355 0.000 2.522 119 F HA 0.494 5.100 4.527 0.131 0.000 0.324 119 F C 0.278 175.898 175.800 -0.300 0.000 1.077 119 F CA -0.926 56.786 58.000 -0.480 0.000 0.944 119 F CB 1.954 40.357 39.000 -0.996 0.000 1.175 119 F HN -0.004 nan 8.300 nan 0.000 0.468 120 V N 4.322 124.253 119.914 0.028 0.000 2.604 120 V HA 0.467 4.667 4.120 0.132 0.000 0.305 120 V C -0.540 175.667 176.094 0.189 0.000 1.043 120 V CA -0.755 61.627 62.300 0.136 0.000 0.888 120 V CB 2.029 33.891 31.823 0.066 0.000 0.995 120 V HN 0.420 nan 8.190 nan 0.000 0.429 121 I N 5.425 126.196 120.570 0.334 0.000 2.378 121 I HA 0.496 4.745 4.170 0.132 0.000 0.291 121 I C -0.401 175.952 176.117 0.393 0.000 0.992 121 I CA -0.469 61.084 61.300 0.421 0.000 1.154 121 I CB 1.590 39.966 38.000 0.626 0.000 1.315 121 I HN 0.382 nan 8.210 nan 0.000 0.448 122 L N 5.172 126.532 121.223 0.229 0.000 2.333 122 L HA 0.592 5.011 4.340 0.132 0.000 0.280 122 L C 0.539 177.286 176.870 -0.205 0.000 1.004 122 L CA -0.619 54.223 54.840 0.005 0.000 0.820 122 L CB 1.979 43.964 42.059 -0.124 0.000 1.247 122 L HN 0.712 nan 8.230 nan 0.000 0.416 123 G N 1.672 110.248 108.800 -0.373 0.000 2.607 123 G HA2 0.252 4.292 3.960 0.132 0.000 0.332 123 G HA3 0.252 4.292 3.960 0.132 0.000 0.332 123 G C -0.490 174.102 174.900 -0.513 0.000 1.046 123 G CA -0.289 44.251 45.100 -0.934 0.000 1.099 123 G HN 0.556 nan 8.290 nan 0.000 0.451 124 N N 1.234 119.654 118.700 -0.466 0.000 2.476 124 N HA 0.326 5.146 4.740 0.132 0.000 0.275 124 N C 0.583 175.990 175.510 -0.173 0.000 1.190 124 N CA -0.418 52.486 53.050 -0.243 0.000 0.977 124 N CB 0.520 38.907 38.487 -0.167 0.000 1.200 124 N HN 0.491 nan 8.380 nan 0.000 0.515 125 K N 0.479 120.807 120.400 -0.120 0.000 3.263 125 K HA -0.127 4.273 4.320 0.132 0.000 0.277 125 K C 0.686 177.238 176.600 -0.080 0.000 1.207 125 K CA 0.761 56.996 56.287 -0.087 0.000 0.818 125 K CB -2.195 30.277 32.500 -0.047 0.000 1.313 125 K HN 0.654 nan 8.250 nan 0.000 0.512 126 I N -1.628 118.887 120.570 -0.092 0.000 3.176 126 I HA -0.128 4.121 4.170 0.132 0.000 0.275 126 I C 1.790 177.873 176.117 -0.057 0.000 1.298 126 I CA 1.187 62.447 61.300 -0.067 0.000 1.445 126 I CB -0.283 37.676 38.000 -0.067 0.000 1.075 126 I HN 0.181 nan 8.210 nan 0.000 0.482 127 D N 2.233 122.589 120.400 -0.074 0.000 2.310 127 D HA -0.091 4.628 4.640 0.132 0.000 0.212 127 D C 1.001 177.273 176.300 -0.047 0.000 0.965 127 D CA 0.501 54.461 54.000 -0.067 0.000 0.879 127 D CB -0.091 40.649 40.800 -0.100 0.000 0.921 127 D HN 0.452 nan 8.370 nan 0.000 0.510 128 I N 1.211 121.759 120.570 -0.038 0.000 2.638 128 I HA -0.063 4.186 4.170 0.132 0.000 0.286 128 I C 1.328 177.437 176.117 -0.012 0.000 1.088 128 I CA -0.362 60.926 61.300 -0.019 0.000 1.397 128 I CB 1.596 39.590 38.000 -0.010 0.000 1.414 128 I HN -0.155 nan 8.210 nan 0.000 0.566 129 S N 2.259 117.956 115.700 -0.006 0.000 2.425 129 S HA 0.014 4.564 4.470 0.132 0.000 0.225 129 S C 0.504 175.105 174.600 0.001 0.000 1.024 129 S CA 0.547 58.745 58.200 -0.003 0.000 0.951 129 S CB 0.021 63.221 63.200 -0.002 0.000 0.796 129 S HN 0.534 nan 8.310 nan 0.000 0.498 130 E N 2.574 122.777 120.200 0.005 0.000 2.001 130 E HA 0.254 4.684 4.350 0.132 0.000 0.279 130 E C -0.351 176.256 176.600 0.011 0.000 1.045 130 E CA 0.058 56.464 56.400 0.009 0.000 0.833 130 E CB 0.486 30.194 29.700 0.012 0.000 1.077 130 E HN 0.338 nan 8.360 nan 0.000 0.397 131 R N 1.656 122.161 120.500 0.009 0.000 2.486 131 R HA 0.264 4.684 4.340 0.132 0.000 0.286 131 R C 1.018 177.324 176.300 0.010 0.000 0.999 131 R CA -0.262 55.845 56.100 0.012 0.000 0.993 131 R CB 1.265 31.569 30.300 0.006 0.000 1.084 131 R HN 0.408 nan 8.270 nan 0.000 0.487 132 Q N 0.427 120.236 119.800 0.015 0.000 2.281 132 Q HA 0.175 4.595 4.340 0.132 0.000 0.215 132 Q C -0.405 175.576 176.000 -0.032 0.000 0.867 132 Q CA 0.209 56.016 55.803 0.007 0.000 0.940 132 Q CB 1.385 30.141 28.738 0.030 0.000 1.111 132 Q HN 0.251 nan 8.270 nan 0.000 0.513 133 V N 1.810 121.688 119.914 -0.059 0.000 2.443 133 V HA 0.235 4.434 4.120 0.132 0.000 0.293 133 V C 0.001 176.022 176.094 -0.123 0.000 1.021 133 V CA -0.843 61.339 62.300 -0.196 0.000 0.848 133 V CB 1.642 33.235 31.823 -0.383 0.000 0.998 133 V HN 0.203 nan 8.190 nan 0.000 0.424 134 S N 2.787 118.412 115.700 -0.124 0.000 2.603 134 S HA 0.193 4.742 4.470 0.132 0.000 0.268 134 S C 1.211 175.783 174.600 -0.047 0.000 1.317 134 S CA 0.180 58.346 58.200 -0.057 0.000 1.012 134 S CB 1.316 64.493 63.200 -0.039 0.000 0.926 134 S HN 0.679 nan 8.310 nan 0.000 0.539 135 T N 1.853 116.420 114.554 0.022 0.000 2.746 135 T HA -0.098 4.332 4.350 0.132 0.000 0.267 135 T C 1.504 176.222 174.700 0.031 0.000 1.039 135 T CA 2.047 64.199 62.100 0.087 0.000 1.142 135 T CB -0.556 68.376 68.868 0.107 0.000 0.866 135 T HN 0.755 nan 8.240 nan 0.000 0.444 136 E N 1.211 121.417 120.200 0.009 0.000 2.077 136 E HA -0.104 4.326 4.350 0.132 0.000 0.193 136 E C 2.263 178.854 176.600 -0.014 0.000 0.989 136 E CA 1.069 57.470 56.400 0.002 0.000 0.800 136 E CB -0.202 29.501 29.700 0.005 0.000 0.746 136 E HN 0.574 nan 8.360 nan 0.000 0.452 137 E N 0.065 120.239 120.200 -0.042 0.000 2.077 137 E HA -0.176 4.253 4.350 0.132 0.000 0.193 137 E C 2.027 178.623 176.600 -0.007 0.000 0.989 137 E CA 0.976 57.359 56.400 -0.028 0.000 0.800 137 E CB -0.149 29.487 29.700 -0.107 0.000 0.746 137 E HN 0.287 nan 8.360 nan 0.000 0.452 138 A N 1.076 123.777 122.820 -0.198 0.000 1.898 138 A HA -0.247 4.152 4.320 0.132 0.000 0.216 138 A C 2.038 179.477 177.584 -0.241 0.000 1.181 138 A CA 1.378 53.265 52.037 -0.250 0.000 0.620 138 A CB -0.439 18.297 19.000 -0.440 0.000 0.819 138 A HN 0.169 nan 8.150 nan 0.000 0.442 139 Q N -0.543 119.116 119.800 -0.236 0.000 2.084 139 Q HA -0.113 4.306 4.340 0.132 0.000 0.202 139 Q C 2.402 178.395 176.000 -0.012 0.000 0.978 139 Q CA 1.443 57.177 55.803 -0.115 0.000 0.844 139 Q CB -0.415 28.321 28.738 -0.003 0.000 0.898 139 Q HN 0.688 nan 8.270 nan 0.000 0.426 140 A N 0.188 123.024 122.820 0.026 0.000 1.902 140 A HA -0.211 4.189 4.320 0.132 0.000 0.217 140 A C 1.736 179.352 177.584 0.054 0.000 1.181 140 A CA 1.276 53.334 52.037 0.036 0.000 0.623 140 A CB -1.054 17.975 19.000 0.049 0.000 0.818 140 A HN 0.655 nan 8.150 nan 0.000 0.443 141 W N 0.175 121.466 121.300 -0.015 0.000 2.358 141 W HA -0.238 4.501 4.660 0.131 0.000 0.303 141 W C 2.300 178.785 176.519 -0.057 0.000 1.208 141 W CA 1.993 59.318 57.345 -0.034 0.000 1.274 141 W CB -0.506 28.945 29.460 -0.015 0.000 1.138 141 W HN 0.371 nan 8.180 nan 0.000 0.515 142 C N 0.262 119.668 119.300 0.177 0.000 2.446 142 C HA -0.112 4.428 4.460 0.132 0.000 0.277 142 C C 2.643 177.520 174.990 -0.188 0.000 1.275 142 C CA 1.106 60.152 59.018 0.047 0.000 1.727 142 C CB -1.409 26.450 27.740 0.199 0.000 2.010 142 C HN 0.324 nan 8.230 nan 0.000 0.486 143 R N 0.786 121.208 120.500 -0.130 0.000 2.096 143 R HA -0.116 4.303 4.340 0.132 0.000 0.235 143 R C 1.225 177.380 176.300 -0.243 0.000 1.127 143 R CA 1.434 57.441 56.100 -0.155 0.000 0.968 143 R CB -0.319 29.925 30.300 -0.094 0.000 0.861 143 R HN 0.547 nan 8.270 nan 0.000 0.440 144 D N -0.590 119.630 120.400 -0.301 0.000 2.350 144 D HA 0.022 4.742 4.640 0.132 0.000 0.213 144 D C 0.330 176.352 176.300 -0.464 0.000 1.031 144 D CA 0.601 54.409 54.000 -0.319 0.000 0.861 144 D CB 0.172 40.818 40.800 -0.257 0.000 0.926 144 D HN 0.131 nan 8.370 nan 0.000 0.520 145 N N -0.281 118.007 118.700 -0.687 0.000 2.480 145 N HA 0.266 5.085 4.740 0.132 0.000 0.281 145 N C 0.655 175.719 175.510 -0.744 0.000 1.381 145 N CA 0.060 52.643 53.050 -0.779 0.000 0.903 145 N CB 1.982 39.610 38.487 -1.432 0.000 1.274 145 N HN 0.129 nan 8.380 nan 0.000 0.505 146 G N 1.162 109.543 108.800 -0.698 0.000 2.318 146 G HA2 -0.205 3.834 3.960 0.132 0.000 0.172 146 G HA3 -0.205 3.834 3.960 0.132 0.000 0.172 146 G C 0.054 174.460 174.900 -0.824 0.000 1.002 146 G CA -0.107 44.453 45.100 -0.900 0.000 0.697 146 G HN 0.292 nan 8.290 nan 0.000 0.483 147 D N -0.902 119.156 120.400 -0.570 0.000 2.689 147 D HA -0.180 4.539 4.640 0.132 0.000 0.237 147 D C 0.158 176.364 176.300 -0.157 0.000 1.148 147 D CA 0.778 54.608 54.000 -0.283 0.000 0.656 147 D CB -1.510 39.189 40.800 -0.169 0.000 1.050 147 D HN 0.583 nan 8.370 nan 0.000 0.426 148 Y N -0.743 119.585 120.300 0.048 0.000 2.326 148 Y HA 0.415 5.049 4.550 0.140 0.000 0.333 148 Y C -1.268 174.704 175.900 0.121 0.000 1.240 148 Y CA -2.256 55.916 58.100 0.120 0.000 1.365 148 Y CB -0.223 38.359 38.460 0.203 0.000 1.289 148 Y HN 0.018 nan 8.280 nan 0.000 0.548 149 P HA -0.005 nan 4.420 nan 0.000 0.268 149 P C -1.321 176.085 177.300 0.177 0.000 1.205 149 P CA 0.233 63.414 63.100 0.135 0.000 0.771 149 P CB 0.239 32.036 31.700 0.162 0.000 0.858 150 Y N 3.466 123.647 120.300 -0.199 0.000 2.391 150 Y HA 0.605 5.233 4.550 0.131 0.000 0.341 150 Y C -1.618 173.999 175.900 -0.472 0.000 0.965 150 Y CA -1.360 56.673 58.100 -0.111 0.000 1.067 150 Y CB 0.968 39.452 38.460 0.040 0.000 1.199 150 Y HN 0.188 nan 8.280 nan 0.000 0.450 151 F N 3.980 123.584 119.950 -0.576 0.000 2.518 151 F HA 0.402 5.012 4.527 0.137 0.000 0.323 151 F C -0.142 175.179 175.800 -0.797 0.000 1.129 151 F CA -0.925 56.727 58.000 -0.580 0.000 0.920 151 F CB 1.800 40.611 39.000 -0.316 0.000 1.160 151 F HN 0.375 nan 8.300 nan 0.000 0.440 152 E N 2.605 122.510 120.200 -0.491 0.000 2.105 152 E HA 0.274 4.703 4.350 0.132 0.000 0.285 152 E C -0.306 176.196 176.600 -0.164 0.000 1.055 152 E CA -0.275 55.935 56.400 -0.318 0.000 0.843 152 E CB 1.267 30.846 29.700 -0.200 0.000 1.067 152 E HN 0.674 nan 8.360 nan 0.000 0.398 153 T N -0.370 114.083 114.554 -0.168 0.000 2.932 153 T HA 0.504 4.933 4.350 0.132 0.000 0.289 153 T C -0.144 174.482 174.700 -0.124 0.000 1.039 153 T CA -0.907 61.115 62.100 -0.130 0.000 1.024 153 T CB 1.919 70.703 68.868 -0.141 0.000 1.090 153 T HN 0.164 nan 8.240 nan 0.000 0.496 154 S N -0.088 115.546 115.700 -0.109 0.000 2.779 154 S HA 0.583 5.132 4.470 0.132 0.000 0.293 154 S C 1.041 175.559 174.600 -0.136 0.000 1.150 154 S CA -0.225 57.896 58.200 -0.132 0.000 1.057 154 S CB 0.621 63.735 63.200 -0.142 0.000 1.021 154 S HN 1.089 nan 8.310 nan 0.000 0.485 155 A N 4.876 127.619 122.820 -0.129 0.000 2.015 155 A HA 0.003 4.402 4.320 0.132 0.000 0.219 155 A C 1.962 179.351 177.584 -0.324 0.000 1.163 155 A CA 1.530 53.520 52.037 -0.079 0.000 0.646 155 A CB -0.408 18.649 19.000 0.095 0.000 0.806 155 A HN 0.816 nan 8.150 nan 0.000 0.448 156 K N 0.140 120.107 120.400 -0.723 0.000 2.057 156 K HA -0.199 4.200 4.320 0.132 0.000 0.206 156 K C 0.925 177.229 176.600 -0.492 0.000 1.050 156 K CA 1.831 57.397 56.287 -1.201 0.000 0.935 156 K CB -0.077 31.798 32.500 -1.042 0.000 0.715 156 K HN 0.607 nan 8.250 nan 0.000 0.439 157 D N -2.052 118.179 120.400 -0.282 0.000 2.433 157 D HA 0.191 4.911 4.640 0.132 0.000 0.211 157 D C 0.411 176.658 176.300 -0.088 0.000 1.114 157 D CA 0.493 54.404 54.000 -0.149 0.000 0.837 157 D CB 0.848 41.577 40.800 -0.119 0.000 0.984 157 D HN 0.206 nan 8.370 nan 0.000 0.505 158 A N -0.774 121.997 122.820 -0.081 0.000 3.384 158 A HA -0.180 4.219 4.320 0.132 0.000 0.260 158 A C 0.882 178.449 177.584 -0.029 0.000 1.168 158 A CA 0.894 52.914 52.037 -0.028 0.000 1.253 158 A CB -2.814 16.184 19.000 -0.002 0.000 1.122 158 A HN 0.304 nan 8.150 nan 0.000 0.934 159 T N 1.772 116.296 114.554 -0.050 0.000 2.822 159 T HA 0.302 4.732 4.350 0.132 0.000 0.288 159 T C 1.093 175.766 174.700 -0.046 0.000 0.991 159 T CA 0.900 62.974 62.100 -0.042 0.000 1.176 159 T CB -0.034 68.802 68.868 -0.052 0.000 0.951 159 T HN 0.793 nan 8.240 nan 0.000 0.526 160 N N 1.323 120.003 118.700 -0.033 0.000 2.732 160 N HA -0.183 4.637 4.740 0.132 0.000 0.250 160 N C 1.147 176.570 175.510 -0.145 0.000 1.097 160 N CA 0.806 53.825 53.050 -0.053 0.000 0.812 160 N CB -1.489 37.005 38.487 0.012 0.000 1.148 160 N HN 0.464 nan 8.380 nan 0.000 0.572 161 V N 0.094 119.961 119.914 -0.078 0.000 2.270 161 V HA -0.170 4.030 4.120 0.132 0.000 0.245 161 V C 2.452 178.504 176.094 -0.070 0.000 1.043 161 V CA 2.340 64.607 62.300 -0.054 0.000 1.014 161 V CB -0.661 31.206 31.823 0.074 0.000 0.645 161 V HN 0.532 nan 8.190 nan 0.000 0.447 162 A N -0.047 122.780 122.820 0.011 0.000 1.930 162 A HA -0.068 4.331 4.320 0.132 0.000 0.217 162 A C 2.409 179.901 177.584 -0.154 0.000 1.175 162 A CA 1.913 53.968 52.037 0.030 0.000 0.627 162 A CB -0.752 18.366 19.000 0.197 0.000 0.815 162 A HN 0.564 nan 8.150 nan 0.000 0.443 163 A N -0.023 122.675 122.820 -0.203 0.000 1.940 163 A HA 0.114 4.514 4.320 0.132 0.000 0.219 163 A C 2.484 179.623 177.584 -0.743 0.000 1.176 163 A CA 2.153 54.005 52.037 -0.309 0.000 0.631 163 A CB -0.953 17.944 19.000 -0.171 0.000 0.814 163 A HN 1.027 nan 8.150 nan 0.000 0.446 164 A N -1.158 121.026 122.820 -1.060 0.000 1.873 164 A HA 0.038 4.438 4.320 0.132 0.000 0.215 164 A C 1.941 179.024 177.584 -0.836 0.000 1.186 164 A CA 1.496 52.696 52.037 -1.395 0.000 0.616 164 A CB -0.722 17.614 19.000 -1.105 0.000 0.823 164 A HN 0.457 nan 8.150 nan 0.000 0.442 165 F N 0.300 119.870 119.950 -0.634 0.000 2.186 165 F HA -0.074 4.519 4.527 0.110 0.000 0.299 165 F C 2.396 177.967 175.800 -0.382 0.000 1.090 165 F CA 1.646 59.306 58.000 -0.568 0.000 1.307 165 F CB -0.396 37.960 39.000 -1.072 0.000 1.019 165 F HN 0.297 nan 8.300 nan 0.000 0.489 166 E N -0.209 119.884 120.200 -0.177 0.000 2.106 166 E HA -0.240 4.190 4.350 0.132 0.000 0.192 166 E C 1.954 178.483 176.600 -0.118 0.000 0.984 166 E CA 1.226 57.567 56.400 -0.099 0.000 0.806 166 E CB -0.165 29.503 29.700 -0.052 0.000 0.750 166 E HN 0.275 nan 8.360 nan 0.000 0.458 167 E N 1.109 121.214 120.200 -0.158 0.000 2.110 167 E HA -0.149 4.280 4.350 0.132 0.000 0.193 167 E C 1.832 178.392 176.600 -0.068 0.000 0.988 167 E CA 1.255 57.623 56.400 -0.053 0.000 0.804 167 E CB -0.181 29.567 29.700 0.081 0.000 0.745 167 E HN 0.239 nan 8.360 nan 0.000 0.458 168 A N 0.017 122.759 122.820 -0.130 0.000 1.902 168 A HA -0.150 4.249 4.320 0.132 0.000 0.217 168 A C 2.478 179.992 177.584 -0.116 0.000 1.181 168 A CA 1.721 53.691 52.037 -0.112 0.000 0.623 168 A CB -0.778 18.155 19.000 -0.112 0.000 0.818 168 A HN 0.205 nan 8.150 nan 0.000 0.443 169 V N 0.000 119.812 119.914 -0.170 0.000 2.427 169 V HA -0.210 3.989 4.120 0.132 0.000 0.248 169 V C 2.646 178.590 176.094 -0.251 0.000 1.051 169 V CA 2.235 64.328 62.300 -0.345 0.000 1.048 169 V CB -0.829 30.680 31.823 -0.523 0.000 0.666 169 V HN 0.638 nan 8.190 nan 0.000 0.456 170 R N 0.737 121.149 120.500 -0.148 0.000 2.091 170 R HA -0.124 4.295 4.340 0.132 0.000 0.238 170 R C 2.304 178.579 176.300 -0.042 0.000 1.136 170 R CA 1.587 57.641 56.100 -0.077 0.000 0.959 170 R CB -0.496 29.783 30.300 -0.035 0.000 0.856 170 R HN 0.293 nan 8.270 nan 0.000 0.437 171 R N -0.109 120.366 120.500 -0.041 0.000 2.115 171 R HA -0.025 4.394 4.340 0.132 0.000 0.230 171 R C 2.165 178.435 176.300 -0.049 0.000 1.111 171 R CA 1.293 57.374 56.100 -0.031 0.000 0.976 171 R CB -0.649 29.631 30.300 -0.035 0.000 0.870 171 R HN 0.202 nan 8.270 nan 0.000 0.445 172 V N 1.634 121.526 119.914 -0.037 0.000 2.295 172 V HA -0.214 3.985 4.120 0.132 0.000 0.246 172 V C 2.508 178.650 176.094 0.080 0.000 1.049 172 V CA 1.502 63.819 62.300 0.028 0.000 1.024 172 V CB -0.486 31.468 31.823 0.219 0.000 0.648 172 V HN 0.212 nan 8.190 nan 0.000 0.447 173 L N 0.177 121.456 121.223 0.095 0.000 2.083 173 L HA -0.164 4.255 4.340 0.132 0.000 0.209 173 L C 2.672 179.560 176.870 0.029 0.000 1.083 173 L CA 1.609 56.492 54.840 0.073 0.000 0.752 173 L CB -0.777 41.306 42.059 0.041 0.000 0.899 173 L HN 0.378 nan 8.230 nan 0.000 0.433 174 A N -1.099 121.728 122.820 0.013 0.000 2.014 174 A HA -0.023 4.376 4.320 0.132 0.000 0.218 174 A C 1.466 179.057 177.584 0.012 0.000 1.163 174 A CA 1.107 53.151 52.037 0.012 0.000 0.652 174 A CB -0.399 18.609 19.000 0.013 0.000 0.808 174 A HN 0.337 nan 8.150 nan 0.000 0.449 175 T N 0.000 114.555 114.554 0.001 0.000 3.816 175 T HA 0.000 4.429 4.350 0.132 0.000 0.228 175 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 175 T CB 0.000 68.840 68.868 -0.046 0.000 0.612 175 T HN 0.000 nan 8.240 nan 0.000 0.658