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 3ciq_1_F DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDR 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.312 176.300 0.020 0.000 1.140 0 M CA 0.000 55.370 55.300 0.116 0.000 0.988 0 M CB 0.000 32.652 32.600 0.087 0.000 1.302 1 I N 1.365 121.914 120.570 -0.036 0.000 2.571 1 I HA 0.389 4.558 4.170 -0.001 0.000 0.286 1 I C -1.228 174.764 176.117 -0.208 0.000 1.134 1 I CA -0.185 60.986 61.300 -0.215 0.000 1.052 1 I CB 1.873 39.618 38.000 -0.425 0.000 1.237 1 I HN 0.047 nan 8.210 nan 0.000 0.435 2 Q N 6.873 126.655 119.800 -0.031 0.000 2.398 2 Q HA 0.548 4.887 4.340 -0.001 0.000 0.251 2 Q C -1.295 174.774 176.000 0.116 0.000 0.999 2 Q CA -0.089 55.783 55.803 0.116 0.000 0.874 2 Q CB 0.932 29.735 28.738 0.108 0.000 1.215 2 Q HN 0.559 nan 8.270 nan 0.000 0.470 3 R N 1.251 121.894 120.500 0.238 0.000 2.725 3 R HA 0.433 4.772 4.340 -0.001 0.000 0.277 3 R C -0.896 175.573 176.300 0.282 0.000 0.987 3 R CA -0.826 55.426 56.100 0.253 0.000 0.901 3 R CB 2.076 32.542 30.300 0.276 0.000 1.207 3 R HN 0.539 nan 8.270 nan 0.000 0.463 4 T N 3.196 117.866 114.554 0.193 0.000 2.916 4 T HA 0.176 4.525 4.350 -0.001 0.000 0.303 4 T C -1.921 172.825 174.700 0.077 0.000 1.025 4 T CA -1.090 61.102 62.100 0.154 0.000 1.142 4 T CB 0.444 69.383 68.868 0.120 0.000 0.947 4 T HN 0.288 nan 8.240 nan 0.000 0.544 5 P HA 0.285 nan 4.420 nan 0.000 0.271 5 P C -0.874 176.404 177.300 -0.035 0.000 1.218 5 P CA -0.312 62.737 63.100 -0.084 0.000 0.780 5 P CB 0.615 32.247 31.700 -0.115 0.000 0.901 6 K N 1.997 122.360 120.400 -0.062 0.000 2.164 6 K HA 0.613 4.932 4.320 -0.001 0.000 0.258 6 K C -0.249 176.375 176.600 0.041 0.000 0.951 6 K CA -0.677 55.610 56.287 0.000 0.000 0.844 6 K CB 1.212 33.712 32.500 0.000 0.000 1.099 6 K HN 0.413 nan 8.250 nan 0.000 0.435 7 I N 2.778 123.396 120.570 0.080 0.000 2.466 7 I HA 0.183 4.353 4.170 -0.001 0.000 0.289 7 I C -0.704 175.513 176.117 0.165 0.000 1.026 7 I CA -0.918 60.451 61.300 0.116 0.000 1.078 7 I CB 1.825 39.876 38.000 0.084 0.000 1.249 7 I HN 0.301 nan 8.210 nan 0.000 0.429 8 Q N 6.155 126.100 119.800 0.242 0.000 2.331 8 Q HA 0.553 4.892 4.340 -0.001 0.000 0.267 8 Q C -1.011 175.156 176.000 0.277 0.000 1.006 8 Q CA -0.740 55.237 55.803 0.291 0.000 0.818 8 Q CB 2.965 31.926 28.738 0.372 0.000 1.276 8 Q HN 0.399 nan 8.270 nan 0.000 0.450 9 V N 4.311 124.396 119.914 0.284 0.000 2.378 9 V HA 0.590 4.709 4.120 -0.001 0.000 0.288 9 V C -0.902 175.441 176.094 0.415 0.000 1.016 9 V CA -0.851 61.584 62.300 0.225 0.000 0.840 9 V CB 0.151 32.114 31.823 0.233 0.000 0.994 9 V HN 0.732 nan 8.190 nan 0.000 0.431 10 Y N 1.779 122.195 120.300 0.193 0.000 2.638 10 Y HA 0.819 5.368 4.550 -0.001 0.000 0.335 10 Y C -0.096 175.814 175.900 0.016 0.000 1.155 10 Y CA -1.241 57.003 58.100 0.239 0.000 1.046 10 Y CB 1.270 39.839 38.460 0.181 0.000 1.303 10 Y HN 0.534 nan 8.280 nan 0.000 0.460 11 S N 0.895 116.751 115.700 0.259 0.000 2.585 11 S HA 0.391 4.860 4.470 -0.001 0.000 0.277 11 S C 0.850 175.570 174.600 0.201 0.000 1.241 11 S CA -0.519 57.738 58.200 0.095 0.000 1.041 11 S CB 2.008 65.306 63.200 0.163 0.000 0.987 11 S HN 0.957 nan 8.310 nan 0.000 0.512 12 R N 1.327 121.876 120.500 0.082 0.000 2.097 12 R HA 0.007 4.346 4.340 -0.001 0.000 0.236 12 R C -0.389 175.725 176.300 -0.310 0.000 1.135 12 R CA 1.657 57.675 56.100 -0.137 0.000 0.934 12 R CB -0.557 29.632 30.300 -0.185 0.000 0.846 12 R HN 0.714 nan 8.270 nan 0.000 0.431 13 F N -0.572 119.458 119.950 0.133 0.000 2.541 13 F HA 0.468 4.994 4.527 -0.002 0.000 0.331 13 F C -1.829 174.055 175.800 0.139 0.000 1.057 13 F CA -3.107 54.956 58.000 0.106 0.000 0.975 13 F CB 0.920 39.961 39.000 0.068 0.000 1.246 13 F HN -0.091 nan 8.300 nan 0.000 0.484 14 P HA 0.046 nan 4.420 nan 0.000 0.264 14 P C -0.932 176.522 177.300 0.257 0.000 1.183 14 P CA -0.094 63.162 63.100 0.261 0.000 0.763 14 P CB 0.273 32.084 31.700 0.184 0.000 0.807 15 A N 3.627 126.634 122.820 0.313 0.000 2.492 15 A HA 0.128 4.447 4.320 -0.001 0.000 0.254 15 A C 0.141 177.832 177.584 0.178 0.000 1.091 15 A CA 0.213 52.435 52.037 0.309 0.000 0.768 15 A CB -0.336 18.992 19.000 0.547 0.000 1.028 15 A HN 0.542 nan 8.150 nan 0.000 0.498 16 E N 2.378 122.641 120.200 0.105 0.000 2.216 16 E HA 0.161 4.510 4.350 -0.001 0.000 0.260 16 E C -1.073 175.554 176.600 0.044 0.000 0.880 16 E CA -0.962 55.474 56.400 0.061 0.000 0.765 16 E CB 1.073 30.785 29.700 0.021 0.000 1.174 16 E HN 0.679 nan 8.360 nan 0.000 0.417 17 N N 1.644 120.384 118.700 0.066 0.000 2.374 17 N HA 0.028 4.767 4.740 -0.001 0.000 0.269 17 N C 0.936 176.462 175.510 0.027 0.000 1.310 17 N CA 1.378 54.466 53.050 0.064 0.000 0.877 17 N CB 0.739 39.269 38.487 0.071 0.000 1.096 17 N HN 0.907 nan 8.380 nan 0.000 0.484 18 G N 1.277 110.083 108.800 0.011 0.000 2.175 18 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.244 18 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.244 18 G C 0.178 175.053 174.900 -0.042 0.000 0.982 18 G CA -0.075 45.020 45.100 -0.009 0.000 0.641 18 G HN 0.572 nan 8.290 nan 0.000 0.527 19 K N 1.013 121.373 120.400 -0.066 0.000 2.244 19 K HA 0.577 4.896 4.320 -0.001 0.000 0.260 19 K C 0.327 176.830 176.600 -0.161 0.000 0.951 19 K CA -0.208 56.023 56.287 -0.093 0.000 0.826 19 K CB 1.475 33.928 32.500 -0.079 0.000 1.108 19 K HN 0.123 nan 8.250 nan 0.000 0.433 20 S N 2.634 118.239 115.700 -0.159 0.000 2.558 20 S HA 0.048 4.518 4.470 -0.001 0.000 0.288 20 S C -0.189 174.286 174.600 -0.208 0.000 1.318 20 S CA 0.151 58.222 58.200 -0.215 0.000 1.056 20 S CB 0.157 63.273 63.200 -0.140 0.000 0.853 20 S HN 0.733 nan 8.310 nan 0.000 0.505 21 N N 1.216 119.707 118.700 -0.349 0.000 3.277 21 N HA 0.487 5.226 4.740 -0.001 0.000 0.278 21 N C -2.087 173.319 175.510 -0.172 0.000 1.544 21 N CA -0.519 52.436 53.050 -0.158 0.000 0.869 21 N CB 0.764 39.054 38.487 -0.329 0.000 1.584 21 N HN 0.487 nan 8.380 nan 0.000 0.564 22 F N 0.625 120.629 119.950 0.090 0.000 2.532 22 F HA 0.556 5.082 4.527 -0.002 0.000 0.321 22 F C -0.161 175.765 175.800 0.209 0.000 1.089 22 F CA -0.748 57.368 58.000 0.194 0.000 0.926 22 F CB 1.630 40.678 39.000 0.079 0.000 1.168 22 F HN 0.217 nan 8.300 nan 0.000 0.459 23 L N 4.277 125.619 121.223 0.197 0.000 2.296 23 L HA 0.526 4.866 4.340 -0.001 0.000 0.286 23 L C -0.899 175.884 176.870 -0.146 0.000 1.023 23 L CA -0.302 54.374 54.840 -0.273 0.000 0.812 23 L CB 0.653 42.151 42.059 -0.935 0.000 1.223 23 L HN 0.445 nan 8.230 nan 0.000 0.421 24 N N 3.554 122.086 118.700 -0.280 0.000 2.399 24 N HA 0.383 5.122 4.740 -0.001 0.000 0.295 24 N C -1.352 174.000 175.510 -0.263 0.000 1.048 24 N CA -0.287 52.587 53.050 -0.293 0.000 0.886 24 N CB 1.876 39.941 38.487 -0.703 0.000 1.185 24 N HN 0.602 nan 8.380 nan 0.000 0.487 25 c N 3.907 122.485 118.600 -0.036 0.000 2.356 25 c HA 0.386 4.955 4.570 -0.001 0.000 0.324 25 c C -0.825 173.377 174.090 0.185 0.000 1.167 25 c CA -0.817 55.545 56.329 0.056 0.000 1.420 25 c CB -1.304 41.246 42.510 0.067 0.000 2.036 25 c HN 0.705 nan 8.230 nan 0.000 0.435 26 Y N 5.740 126.086 120.300 0.077 0.000 2.341 26 Y HA 0.637 5.187 4.550 -0.001 0.000 0.340 26 Y C -0.376 175.611 175.900 0.146 0.000 0.997 26 Y CA -0.086 58.106 58.100 0.154 0.000 1.149 26 Y CB 0.958 39.532 38.460 0.191 0.000 1.171 26 Y HN 0.531 nan 8.280 nan 0.000 0.494 27 V N 5.868 125.690 119.914 -0.153 0.000 2.495 27 V HA 0.611 4.730 4.120 -0.001 0.000 0.298 27 V C -0.661 175.270 176.094 -0.273 0.000 1.031 27 V CA -0.617 61.635 62.300 -0.081 0.000 0.871 27 V CB 1.531 33.402 31.823 0.080 0.000 0.988 27 V HN 0.822 nan 8.190 nan 0.000 0.432 28 S N 2.446 117.968 115.700 -0.297 0.000 2.569 28 S HA 1.020 5.489 4.470 -0.001 0.000 0.280 28 S C -0.295 173.807 174.600 -0.830 0.000 1.111 28 S CA -0.000 57.842 58.200 -0.597 0.000 0.887 28 S CB 2.381 65.406 63.200 -0.291 0.000 1.095 28 S HN 1.517 nan 8.310 nan 0.000 0.476 29 G N 0.570 108.469 108.800 -1.502 0.000 2.435 29 G HA2 0.547 4.507 3.960 -0.001 0.000 0.296 29 G HA3 0.547 4.507 3.960 -0.001 0.000 0.296 29 G C -2.142 172.167 174.900 -0.985 0.000 1.240 29 G CA -0.801 43.700 45.100 -1.000 0.000 0.872 29 G HN 0.616 nan 8.290 nan 0.000 0.480 30 F N 0.958 120.900 119.950 -0.014 0.000 2.495 30 F HA 0.607 5.133 4.527 -0.001 0.000 0.327 30 F C 0.163 176.193 175.800 0.383 0.000 1.103 30 F CA -0.455 57.612 58.000 0.112 0.000 0.949 30 F CB 1.583 40.557 39.000 -0.043 0.000 1.142 30 F HN 0.501 nan 8.300 nan 0.000 0.457 31 H N 1.122 120.612 119.070 0.700 0.000 3.275 31 H HA -0.107 4.448 4.556 -0.001 0.000 0.306 31 H C -2.371 173.117 175.328 0.266 0.000 0.881 31 H CA -0.353 55.930 56.048 0.392 0.000 0.946 31 H CB -0.579 29.343 29.762 0.267 0.000 1.536 31 H HN 0.386 nan 8.280 nan 0.000 0.332 32 P HA -0.174 nan 4.420 nan 0.000 0.214 32 P C 0.637 177.859 177.300 -0.130 0.000 1.163 32 P CA 2.365 65.145 63.100 -0.532 0.000 0.883 32 P CB 0.063 31.410 31.700 -0.587 0.000 0.788 33 S N -0.599 115.012 115.700 -0.147 0.000 3.292 33 S HA -0.244 4.225 4.470 -0.001 0.000 0.360 33 S C -0.240 174.293 174.600 -0.112 0.000 0.930 33 S CA 0.621 58.738 58.200 -0.138 0.000 1.317 33 S CB -2.826 60.305 63.200 -0.115 0.000 0.920 33 S HN 0.383 nan 8.310 nan 0.000 0.540 34 D N -1.329 118.992 120.400 -0.131 0.000 2.708 34 D HA -0.195 4.444 4.640 -0.001 0.000 0.236 34 D C 0.202 176.467 176.300 -0.059 0.000 1.146 34 D CA 1.391 55.332 54.000 -0.099 0.000 0.662 34 D CB -1.579 39.167 40.800 -0.090 0.000 1.059 34 D HN 1.037 nan 8.370 nan 0.000 0.428 35 I N 0.249 120.791 120.570 -0.046 0.000 2.775 35 I HA -0.093 4.077 4.170 -0.001 0.000 0.290 35 I C 0.621 176.722 176.117 -0.028 0.000 1.203 35 I CA 0.640 61.953 61.300 0.022 0.000 1.433 35 I CB 0.409 38.409 38.000 0.000 0.000 1.354 35 I HN -0.027 nan 8.210 nan 0.000 0.579 36 E N 6.443 126.628 120.200 -0.026 0.000 2.133 36 E HA 0.420 4.769 4.350 -0.001 0.000 0.274 36 E C -1.409 175.096 176.600 -0.158 0.000 0.930 36 E CA -0.637 55.713 56.400 -0.083 0.000 0.770 36 E CB 1.849 31.514 29.700 -0.058 0.000 1.104 36 E HN 0.389 nan 8.360 nan 0.000 0.403 37 V N 4.333 124.045 119.914 -0.336 0.000 2.487 37 V HA 0.359 4.479 4.120 -0.001 0.000 0.298 37 V C -0.433 175.351 176.094 -0.518 0.000 1.028 37 V CA -0.859 61.115 62.300 -0.543 0.000 0.860 37 V CB 1.985 33.175 31.823 -1.056 0.000 0.991 37 V HN 0.617 nan 8.190 nan 0.000 0.427 38 D N 3.770 123.989 120.400 -0.301 0.000 2.575 38 D HA 0.598 5.238 4.640 -0.001 0.000 0.236 38 D C -0.849 175.374 176.300 -0.128 0.000 1.075 38 D CA -0.360 53.531 54.000 -0.182 0.000 0.860 38 D CB 3.051 43.790 40.800 -0.102 0.000 1.475 38 D HN 0.297 nan 8.370 nan 0.000 0.474 39 L N 1.583 122.762 121.223 -0.074 0.000 2.295 39 L HA 0.475 4.814 4.340 -0.001 0.000 0.285 39 L C -0.372 176.495 176.870 -0.005 0.000 1.035 39 L CA -0.716 54.103 54.840 -0.034 0.000 0.806 39 L CB 1.186 43.224 42.059 -0.034 0.000 1.214 39 L HN 0.112 nan 8.230 nan 0.000 0.426 40 L N 3.790 125.022 121.223 0.016 0.000 2.322 40 L HA 0.487 4.826 4.340 -0.001 0.000 0.281 40 L C -0.163 176.699 176.870 -0.013 0.000 1.014 40 L CA -0.526 54.315 54.840 0.001 0.000 0.815 40 L CB 1.760 43.812 42.059 -0.011 0.000 1.247 40 L HN 0.497 nan 8.230 nan 0.000 0.421 41 K N 4.090 124.448 120.400 -0.070 0.000 2.347 41 K HA 0.240 4.559 4.320 -0.001 0.000 0.262 41 K C -0.344 176.134 176.600 -0.203 0.000 1.052 41 K CA -0.356 55.781 56.287 -0.249 0.000 0.946 41 K CB 0.285 32.708 32.500 -0.128 0.000 1.220 41 K HN 0.644 nan 8.250 nan 0.000 0.450 42 N N 3.293 121.852 118.700 -0.237 0.000 2.735 42 N HA -0.209 4.530 4.740 -0.001 0.000 0.248 42 N C 0.546 176.011 175.510 -0.075 0.000 1.083 42 N CA 1.270 54.240 53.050 -0.134 0.000 0.703 42 N CB -1.279 37.139 38.487 -0.114 0.000 1.005 42 N HN 1.071 nan 8.380 nan 0.000 0.550 43 G N -0.877 107.885 108.800 -0.062 0.000 2.267 43 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.257 43 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.257 43 G C -0.083 174.798 174.900 -0.032 0.000 0.998 43 G CA 0.830 45.908 45.100 -0.035 0.000 0.620 43 G HN 0.631 nan 8.290 nan 0.000 0.529 44 E N 0.847 121.023 120.200 -0.039 0.000 2.259 44 E HA 0.577 4.926 4.350 -0.001 0.000 0.281 44 E C 0.774 177.360 176.600 -0.023 0.000 1.027 44 E CA -0.823 55.560 56.400 -0.028 0.000 0.838 44 E CB 0.404 30.088 29.700 -0.027 0.000 1.066 44 E HN 0.394 nan 8.360 nan 0.000 0.401 45 R N 4.136 124.627 120.500 -0.016 0.000 2.570 45 R HA 0.120 4.459 4.340 -0.001 0.000 0.277 45 R C -0.297 176.002 176.300 -0.002 0.000 1.039 45 R CA -0.106 55.986 56.100 -0.013 0.000 1.065 45 R CB 0.274 30.565 30.300 -0.015 0.000 0.964 45 R HN 0.610 nan 8.270 nan 0.000 0.428 46 I N 4.628 125.201 120.570 0.005 0.000 2.371 46 I HA -0.004 4.165 4.170 -0.001 0.000 0.290 46 I C 1.413 177.538 176.117 0.014 0.000 1.028 46 I CA -0.355 60.956 61.300 0.018 0.000 1.345 46 I CB 1.599 39.617 38.000 0.029 0.000 1.407 46 I HN 0.701 nan 8.210 nan 0.000 0.501 47 E N 5.059 125.269 120.200 0.017 0.000 2.001 47 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 47 E C 0.497 177.108 176.600 0.018 0.000 1.002 47 E CA 1.423 57.832 56.400 0.016 0.000 0.819 47 E CB 0.009 29.718 29.700 0.015 0.000 0.769 47 E HN 0.472 nan 8.360 nan 0.000 0.454 48 K N 1.956 122.366 120.400 0.017 0.000 2.333 48 K HA 0.149 4.468 4.320 -0.001 0.000 0.241 48 K C -0.254 176.349 176.600 0.005 0.000 1.193 48 K CA -0.248 56.047 56.287 0.013 0.000 1.142 48 K CB 0.323 32.831 32.500 0.013 0.000 1.731 48 K HN -0.021 nan 8.250 nan 0.000 0.344 49 V N -1.368 118.554 119.914 0.013 0.000 2.644 49 V HA 0.420 4.539 4.120 -0.001 0.000 0.295 49 V C 0.028 176.094 176.094 -0.048 0.000 1.053 49 V CA -0.777 61.526 62.300 0.006 0.000 0.987 49 V CB 1.564 33.437 31.823 0.082 0.000 1.006 49 V HN 0.359 nan 8.190 nan 0.000 0.472 50 E N 2.613 122.656 120.200 -0.263 0.000 2.320 50 E HA 0.576 4.925 4.350 -0.001 0.000 0.264 50 E C -1.328 174.877 176.600 -0.658 0.000 0.923 50 E CA -0.727 55.373 56.400 -0.499 0.000 0.796 50 E CB 2.368 31.611 29.700 -0.762 0.000 1.262 50 E HN 1.049 nan 8.360 nan 0.000 0.428 51 H N -1.589 117.112 119.070 -0.614 0.000 2.961 51 H HA 0.367 4.922 4.556 -0.001 0.000 0.371 51 H C -0.598 174.611 175.328 -0.198 0.000 1.190 51 H CA -0.872 54.815 56.048 -0.603 0.000 1.138 51 H CB 1.205 30.267 29.762 -1.167 0.000 1.816 51 H HN 0.531 nan 8.280 nan 0.000 0.551 52 S N 1.644 117.350 115.700 0.009 0.000 2.617 52 S HA 0.053 4.522 4.470 -0.001 0.000 0.259 52 S C -0.015 174.592 174.600 0.011 0.000 1.301 52 S CA -0.595 57.623 58.200 0.029 0.000 0.984 52 S CB 0.497 63.752 63.200 0.092 0.000 0.954 52 S HN 0.625 nan 8.310 nan 0.000 0.572 53 D N 0.224 120.628 120.400 0.006 0.000 2.378 53 D HA 0.169 4.808 4.640 -0.001 0.000 0.238 53 D C -0.122 176.191 176.300 0.021 0.000 1.180 53 D CA -0.108 53.910 54.000 0.031 0.000 0.895 53 D CB 0.270 41.079 40.800 0.015 0.000 1.192 53 D HN 0.506 nan 8.370 nan 0.000 0.438 54 L N 1.026 122.275 121.223 0.043 0.000 2.290 54 L HA 0.178 4.517 4.340 -0.001 0.000 0.284 54 L C -0.320 176.554 176.870 0.006 0.000 1.078 54 L CA 0.093 54.945 54.840 0.021 0.000 0.815 54 L CB 0.791 42.884 42.059 0.057 0.000 1.162 54 L HN 0.099 nan 8.230 nan 0.000 0.435 55 S N 5.567 121.116 115.700 -0.253 0.000 2.541 55 S HA 0.739 5.208 4.470 -0.001 0.000 0.283 55 S C -0.701 173.833 174.600 -0.110 0.000 1.196 55 S CA -0.373 57.602 58.200 -0.376 0.000 1.062 55 S CB 0.818 63.389 63.200 -1.048 0.000 1.009 55 S HN 0.527 nan 8.310 nan 0.000 0.502 56 F N -0.504 119.298 119.950 -0.247 0.000 2.645 56 F HA 0.839 5.365 4.527 -0.001 0.000 0.310 56 F C -0.289 175.350 175.800 -0.268 0.000 1.102 56 F CA -1.057 56.801 58.000 -0.237 0.000 0.952 56 F CB 0.905 39.638 39.000 -0.444 0.000 1.326 56 F HN 0.535 nan 8.300 nan 0.000 0.456 57 S N 0.393 115.994 115.700 -0.165 0.000 2.759 57 S HA 0.474 4.943 4.470 -0.001 0.000 0.310 57 S C 0.379 174.882 174.600 -0.163 0.000 1.123 57 S CA -0.876 57.193 58.200 -0.217 0.000 0.959 57 S CB 1.923 65.079 63.200 -0.075 0.000 1.172 57 S HN 0.815 nan 8.310 nan 0.000 0.539 58 K N 0.711 121.046 120.400 -0.109 0.000 2.127 58 K HA -0.165 4.154 4.320 -0.001 0.000 0.208 58 K C 0.963 177.600 176.600 0.062 0.000 1.047 58 K CA 1.999 58.264 56.287 -0.038 0.000 0.927 58 K CB -0.512 31.990 32.500 0.004 0.000 0.716 58 K HN 0.797 nan 8.250 nan 0.000 0.450 59 D N -1.306 119.165 120.400 0.118 0.000 2.328 59 D HA -0.122 4.518 4.640 -0.001 0.000 0.226 59 D C -0.253 176.268 176.300 0.369 0.000 1.066 59 D CA -0.125 54.016 54.000 0.235 0.000 0.861 59 D CB -0.469 40.457 40.800 0.210 0.000 0.912 59 D HN 0.339 nan 8.370 nan 0.000 0.521 60 W N 1.209 122.652 121.300 0.238 0.000 3.750 60 W HA -0.260 4.399 4.660 -0.001 0.000 0.329 60 W C 0.094 176.739 176.519 0.211 0.000 1.247 60 W CA 0.548 58.027 57.345 0.225 0.000 0.698 60 W CB -2.440 27.120 29.460 0.167 0.000 2.324 60 W HN 0.133 nan 8.180 nan 0.000 1.357 61 S N 0.985 116.880 115.700 0.324 0.000 2.576 61 S HA 0.665 5.134 4.470 -0.001 0.000 0.276 61 S C -0.455 174.245 174.600 0.167 0.000 1.339 61 S CA -0.026 58.200 58.200 0.043 0.000 1.039 61 S CB 1.166 64.259 63.200 -0.178 0.000 0.902 61 S HN 0.588 nan 8.310 nan 0.000 0.516 62 F N -0.577 119.349 119.950 -0.040 0.000 2.626 62 F HA 0.833 5.359 4.527 -0.001 0.000 0.311 62 F C -1.121 174.705 175.800 0.044 0.000 1.088 62 F CA -1.704 56.317 58.000 0.035 0.000 0.949 62 F CB 0.930 39.984 39.000 0.090 0.000 1.322 62 F HN 0.745 nan 8.300 nan 0.000 0.461 63 Y N 1.578 121.929 120.300 0.085 0.000 2.615 63 Y HA 0.908 5.457 4.550 -0.001 0.000 0.341 63 Y C -2.153 173.753 175.900 0.010 0.000 1.089 63 Y CA -1.865 56.161 58.100 -0.124 0.000 1.049 63 Y CB 2.001 40.329 38.460 -0.219 0.000 1.296 63 Y HN 1.066 nan 8.280 nan 0.000 0.470 64 L N 2.542 123.731 121.223 -0.056 0.000 2.643 64 L HA 0.634 4.973 4.340 -0.001 0.000 0.256 64 L C -2.559 174.320 176.870 0.015 0.000 0.931 64 L CA -0.531 54.321 54.840 0.020 0.000 0.895 64 L CB 2.222 44.374 42.059 0.154 0.000 1.430 64 L HN 0.918 nan 8.230 nan 0.000 0.419 65 L N 4.219 125.508 121.223 0.111 0.000 2.356 65 L HA 0.650 4.990 4.340 -0.001 0.000 0.277 65 L C -1.697 175.283 176.870 0.184 0.000 0.996 65 L CA 0.006 54.974 54.840 0.214 0.000 0.822 65 L CB 1.470 43.698 42.059 0.282 0.000 1.256 65 L HN 0.593 nan 8.230 nan 0.000 0.413 66 Y N 5.173 125.581 120.300 0.181 0.000 2.360 66 Y HA 0.633 5.182 4.550 -0.002 0.000 0.337 66 Y C -0.703 175.300 175.900 0.172 0.000 1.039 66 Y CA -0.067 58.108 58.100 0.126 0.000 1.109 66 Y CB 1.582 40.065 38.460 0.038 0.000 1.201 66 Y HN 0.600 nan 8.280 nan 0.000 0.458 67 Y N -0.645 119.752 120.300 0.161 0.000 2.609 67 Y HA 0.788 5.337 4.550 -0.001 0.000 0.336 67 Y C -1.052 174.947 175.900 0.165 0.000 1.129 67 Y CA -1.237 56.938 58.100 0.125 0.000 1.040 67 Y CB 1.853 40.380 38.460 0.111 0.000 1.310 67 Y HN 0.504 nan 8.280 nan 0.000 0.460 68 T N 0.991 115.716 114.554 0.284 0.000 2.932 68 T HA 0.279 4.628 4.350 -0.001 0.000 0.318 68 T C -1.794 172.917 174.700 0.019 0.000 1.265 68 T CA -0.654 61.529 62.100 0.139 0.000 1.036 68 T CB 1.734 70.604 68.868 0.002 0.000 1.209 68 T HN 0.893 nan 8.240 nan 0.000 0.484 69 E N 2.476 122.518 120.200 -0.265 0.000 2.313 69 E HA 0.584 4.933 4.350 -0.001 0.000 0.276 69 E C -0.951 175.574 176.600 -0.125 0.000 1.031 69 E CA -0.522 55.492 56.400 -0.645 0.000 0.857 69 E CB 0.448 29.687 29.700 -0.768 0.000 1.040 69 E HN 0.451 nan 8.360 nan 0.000 0.408 70 F N 0.147 119.862 119.950 -0.392 0.000 2.713 70 F HA 0.453 4.980 4.527 -0.001 0.000 0.311 70 F C -1.290 174.398 175.800 -0.186 0.000 1.141 70 F CA -1.125 56.729 58.000 -0.242 0.000 0.939 70 F CB 1.091 39.906 39.000 -0.308 0.000 1.325 70 F HN 0.205 nan 8.300 nan 0.000 0.453 71 T N 1.298 115.704 114.554 -0.245 0.000 2.788 71 T HA 0.625 4.974 4.350 -0.001 0.000 0.296 71 T C -2.878 171.752 174.700 -0.117 0.000 1.009 71 T CA -1.932 59.979 62.100 -0.315 0.000 0.949 71 T CB 1.112 69.905 68.868 -0.124 0.000 0.946 71 T HN 0.617 nan 8.240 nan 0.000 0.453 72 P HA 0.287 nan 4.420 nan 0.000 0.271 72 P C -0.078 177.350 177.300 0.214 0.000 1.216 72 P CA 0.023 63.253 63.100 0.218 0.000 0.776 72 P CB 0.826 32.670 31.700 0.240 0.000 0.881 73 T N -1.863 112.870 114.554 0.299 0.000 2.864 73 T HA 0.309 4.659 4.350 -0.001 0.000 0.289 73 T C 1.042 175.853 174.700 0.185 0.000 1.082 73 T CA -0.744 61.471 62.100 0.191 0.000 1.009 73 T CB 1.443 70.402 68.868 0.152 0.000 1.234 73 T HN 0.264 nan 8.240 nan 0.000 0.526 74 E N 0.393 120.665 120.200 0.120 0.000 2.085 74 E HA -0.130 4.219 4.350 -0.001 0.000 0.194 74 E C 1.463 178.115 176.600 0.087 0.000 0.994 74 E CA 1.244 57.699 56.400 0.092 0.000 0.801 74 E CB -0.074 29.663 29.700 0.061 0.000 0.743 74 E HN 0.545 nan 8.360 nan 0.000 0.453 75 K N 0.268 120.715 120.400 0.080 0.000 2.374 75 K HA 0.077 4.396 4.320 -0.001 0.000 0.196 75 K C -0.390 176.235 176.600 0.041 0.000 1.023 75 K CA -0.047 56.270 56.287 0.051 0.000 1.103 75 K CB 0.618 33.139 32.500 0.035 0.000 0.848 75 K HN -0.013 nan 8.250 nan 0.000 0.528 76 D N 2.150 122.599 120.400 0.080 0.000 2.274 76 D HA 0.117 4.756 4.640 -0.001 0.000 0.239 76 D C -0.288 176.001 176.300 -0.019 0.000 1.104 76 D CA 0.114 54.113 54.000 -0.001 0.000 0.840 76 D CB 1.304 42.145 40.800 0.069 0.000 1.100 76 D HN -0.036 nan 8.370 nan 0.000 0.477 77 E N 1.948 122.039 120.200 -0.180 0.000 2.204 77 E HA 0.324 4.673 4.350 -0.001 0.000 0.276 77 E C -0.708 175.711 176.600 -0.301 0.000 0.974 77 E CA -0.531 55.816 56.400 -0.088 0.000 0.815 77 E CB 1.536 31.211 29.700 -0.042 0.000 1.119 77 E HN 0.364 nan 8.360 nan 0.000 0.393 78 Y N -0.163 120.259 120.300 0.204 0.000 2.499 78 Y HA 0.645 5.194 4.550 -0.001 0.000 0.347 78 Y C 0.127 176.112 175.900 0.142 0.000 0.987 78 Y CA -0.782 57.393 58.100 0.126 0.000 1.044 78 Y CB 2.310 40.791 38.460 0.034 0.000 1.245 78 Y HN 0.583 nan 8.280 nan 0.000 0.461 79 A N 0.678 123.621 122.820 0.205 0.000 2.609 79 A HA 0.689 5.008 4.320 -0.001 0.000 0.291 79 A C -1.888 175.741 177.584 0.075 0.000 1.096 79 A CA -0.740 51.380 52.037 0.139 0.000 0.684 79 A CB 1.206 20.258 19.000 0.086 0.000 1.282 79 A HN 0.824 nan 8.150 nan 0.000 0.412 80 c N 0.877 119.512 118.600 0.059 0.000 2.345 80 c HA 0.816 5.385 4.570 -0.001 0.000 0.323 80 c C 0.058 174.147 174.090 -0.001 0.000 1.276 80 c CA -0.446 55.890 56.329 0.012 0.000 1.543 80 c CB 0.184 42.705 42.510 0.018 0.000 2.211 80 c HN 0.870 nan 8.230 nan 0.000 0.493 81 R N 4.637 125.115 120.500 -0.036 0.000 2.445 81 R HA 0.787 5.126 4.340 -0.001 0.000 0.308 81 R C -1.740 174.522 176.300 -0.064 0.000 0.961 81 R CA -0.356 55.723 56.100 -0.035 0.000 0.862 81 R CB 1.465 31.745 30.300 -0.032 0.000 1.144 81 R HN 0.625 nan 8.270 nan 0.000 0.447 82 V N 4.645 124.541 119.914 -0.031 0.000 2.531 82 V HA 0.352 4.471 4.120 -0.001 0.000 0.301 82 V C -0.628 175.475 176.094 0.014 0.000 1.034 82 V CA -0.965 61.319 62.300 -0.027 0.000 0.865 82 V CB 1.925 33.745 31.823 -0.004 0.000 0.995 82 V HN 0.778 nan 8.190 nan 0.000 0.424 83 N N 3.308 122.018 118.700 0.017 0.000 2.408 83 N HA 0.490 5.229 4.740 -0.001 0.000 0.280 83 N C -1.150 174.438 175.510 0.130 0.000 1.002 83 N CA -0.302 52.778 53.050 0.050 0.000 0.907 83 N CB 1.548 40.040 38.487 0.008 0.000 1.161 83 N HN 0.846 nan 8.380 nan 0.000 0.488 84 H N 0.580 119.658 119.070 0.014 0.000 3.012 84 H HA 0.102 4.657 4.556 -0.001 0.000 0.367 84 H C 0.939 176.285 175.328 0.030 0.000 1.211 84 H CA -0.557 55.511 56.048 0.033 0.000 1.139 84 H CB 1.915 31.726 29.762 0.082 0.000 1.838 84 H HN 0.223 nan 8.280 nan 0.000 0.550 85 V N 0.874 120.490 119.914 -0.497 0.000 2.720 85 V HA -0.171 3.948 4.120 -0.001 0.000 0.256 85 V C 1.910 177.917 176.094 -0.145 0.000 1.082 85 V CA 2.179 64.299 62.300 -0.299 0.000 1.101 85 V CB -1.437 30.188 31.823 -0.329 0.000 0.693 85 V HN 0.813 nan 8.190 nan 0.000 0.479 86 T N -1.775 112.746 114.554 -0.056 0.000 3.088 86 T HA 0.255 4.604 4.350 -0.001 0.000 0.259 86 T C 0.591 175.361 174.700 0.118 0.000 1.122 86 T CA 0.218 62.390 62.100 0.120 0.000 1.095 86 T CB -0.500 68.546 68.868 0.297 0.000 0.930 86 T HN 0.445 nan 8.240 nan 0.000 0.508 87 L N 2.522 123.815 121.223 0.116 0.000 2.275 87 L HA 0.405 4.744 4.340 -0.001 0.000 0.288 87 L C 1.618 178.516 176.870 0.046 0.000 1.046 87 L CA -0.625 54.269 54.840 0.090 0.000 0.805 87 L CB 1.703 43.828 42.059 0.109 0.000 1.193 87 L HN 0.197 nan 8.230 nan 0.000 0.426 88 S N 1.617 117.339 115.700 0.037 0.000 2.414 88 S HA 0.047 4.516 4.470 -0.001 0.000 0.227 88 S C 0.602 175.213 174.600 0.018 0.000 1.022 88 S CA 0.202 58.414 58.200 0.021 0.000 0.958 88 S CB 0.121 63.332 63.200 0.019 0.000 0.797 88 S HN 0.703 nan 8.310 nan 0.000 0.493 89 Q N 1.393 121.208 119.800 0.024 0.000 2.397 89 Q HA 0.474 4.814 4.340 -0.001 0.000 0.275 89 Q C -2.996 173.020 176.000 0.026 0.000 1.090 89 Q CA -2.726 53.089 55.803 0.020 0.000 0.809 89 Q CB 2.157 30.905 28.738 0.017 0.000 1.362 89 Q HN 0.185 nan 8.270 nan 0.000 0.431 90 P HA -0.025 nan 4.420 nan 0.000 0.262 90 P C -0.988 176.325 177.300 0.022 0.000 1.199 90 P CA 0.228 63.340 63.100 0.019 0.000 0.763 90 P CB 0.501 32.205 31.700 0.006 0.000 0.790 91 K N 4.033 124.451 120.400 0.030 0.000 2.312 91 K HA 0.323 4.642 4.320 -0.001 0.000 0.287 91 K C -0.279 176.335 176.600 0.025 0.000 1.062 91 K CA -0.449 55.856 56.287 0.032 0.000 0.934 91 K CB 0.069 32.594 32.500 0.042 0.000 1.027 91 K HN 0.433 nan 8.250 nan 0.000 0.478 92 I N 4.832 125.417 120.570 0.026 0.000 2.362 92 I HA 0.212 4.381 4.170 -0.001 0.000 0.289 92 I C -0.789 175.353 176.117 0.042 0.000 0.994 92 I CA -1.077 60.240 61.300 0.028 0.000 1.158 92 I CB 1.802 39.815 38.000 0.022 0.000 1.315 92 I HN 0.209 nan 8.210 nan 0.000 0.451 93 V N 6.653 126.600 119.914 0.054 0.000 2.409 93 V HA 0.333 4.452 4.120 -0.001 0.000 0.291 93 V C 0.147 176.302 176.094 0.102 0.000 1.020 93 V CA -0.906 61.438 62.300 0.075 0.000 0.848 93 V CB 1.451 33.324 31.823 0.084 0.000 0.990 93 V HN 0.639 nan 8.190 nan 0.000 0.430 94 K N 3.057 123.520 120.400 0.105 0.000 2.154 94 K HA 0.311 4.630 4.320 -0.001 0.000 0.264 94 K C -0.743 175.986 176.600 0.216 0.000 1.008 94 K CA -0.392 55.980 56.287 0.143 0.000 0.937 94 K CB 1.402 33.957 32.500 0.092 0.000 1.002 94 K HN 0.696 nan 8.250 nan 0.000 0.469 95 W N 3.646 124.994 121.300 0.081 0.000 2.438 95 W HA 0.193 4.852 4.660 -0.002 0.000 0.324 95 W C -1.096 175.489 176.519 0.110 0.000 1.119 95 W CA -0.345 57.057 57.345 0.096 0.000 1.221 95 W CB 0.902 30.415 29.460 0.088 0.000 1.253 95 W HN 0.559 nan 8.180 nan 0.000 0.555 96 D N 5.819 125.728 120.400 -0.818 0.000 2.855 96 D HA 0.502 5.141 4.640 -0.001 0.000 0.241 96 D C -0.522 175.186 176.300 -0.986 0.000 1.277 96 D CA -0.605 52.910 54.000 -0.809 0.000 0.918 96 D CB 1.666 42.274 40.800 -0.320 0.000 1.462 96 D HN 0.324 nan 8.370 nan 0.000 0.559 97 R N 0.000 119.875 120.500 -1.041 0.000 2.786 97 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 97 R CA 0.000 55.815 56.100 -0.476 0.000 0.921 97 R CB 0.000 30.187 30.300 -0.188 0.000 0.687 97 R HN 0.000 nan 8.270 nan 0.000 0.535