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 1qr1_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0.000 176.305 176.300 0.008 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.600 32.600 0.000 0.000 1.302 1 I N 1.797 122.356 120.570 -0.018 0.000 2.775 1 I HA -0.020 2.396 4.170 -2.924 0.000 0.290 1 I C -0.182 175.972 176.117 0.062 0.000 1.203 1 I CA 1.010 62.300 61.300 -0.016 0.000 1.433 1 I CB 0.352 38.282 38.000 -0.116 0.000 1.354 1 I HN 0.442 nan 8.210 nan 0.000 0.579 2 Q N 7.103 126.963 119.800 0.101 0.000 2.350 2 Q HA 0.438 3.024 4.340 -2.924 0.000 0.255 2 Q C -1.126 174.995 176.000 0.202 0.000 0.951 2 Q CA -0.707 55.211 55.803 0.191 0.000 0.751 2 Q CB 2.228 31.055 28.738 0.149 0.000 1.296 2 Q HN 0.555 nan 8.270 nan 0.000 0.453 3 R N 0.920 121.586 120.500 0.276 0.000 2.445 3 R HA 0.437 3.023 4.340 -2.924 0.000 0.308 3 R C -0.309 176.110 176.300 0.198 0.000 0.961 3 R CA -0.532 55.695 56.100 0.212 0.000 0.862 3 R CB 2.039 32.456 30.300 0.195 0.000 1.144 3 R HN 0.287 nan 8.270 nan 0.000 0.447 4 T N 4.435 119.062 114.554 0.123 0.000 2.869 4 T HA 0.263 2.859 4.350 -2.924 0.000 0.295 4 T C -2.250 172.467 174.700 0.028 0.000 0.987 4 T CA -1.683 60.444 62.100 0.046 0.000 1.109 4 T CB 0.773 69.676 68.868 0.059 0.000 0.932 4 T HN 0.295 nan 8.240 nan 0.000 0.518 5 P HA 0.295 nan 4.420 nan 0.000 0.276 5 P C -0.779 176.515 177.300 -0.011 0.000 1.230 5 P CA -0.431 62.652 63.100 -0.028 0.000 0.776 5 P CB 0.478 31.957 31.700 -0.368 0.000 0.888 6 K N 2.735 123.164 120.400 0.048 0.000 2.174 6 K HA 0.526 3.092 4.320 -2.924 0.000 0.275 6 K C -0.052 176.569 176.600 0.036 0.000 1.015 6 K CA -0.392 55.924 56.287 0.048 0.000 0.933 6 K CB 0.578 33.122 32.500 0.074 0.000 1.025 6 K HN 0.422 nan 8.250 nan 0.000 0.463 7 I N 2.009 122.613 120.570 0.057 0.000 2.533 7 I HA 0.220 2.636 4.170 -2.924 0.000 0.290 7 I C -0.706 175.503 176.117 0.153 0.000 1.056 7 I CA -0.685 60.663 61.300 0.081 0.000 1.057 7 I CB 2.035 40.057 38.000 0.037 0.000 1.240 7 I HN 0.396 nan 8.210 nan 0.000 0.423 8 Q N 5.133 125.084 119.800 0.252 0.000 2.292 8 Q HA 0.541 3.127 4.340 -2.924 0.000 0.270 8 Q C -1.470 174.820 176.000 0.484 0.000 1.024 8 Q CA -0.722 55.289 55.803 0.348 0.000 0.768 8 Q CB 3.380 32.329 28.738 0.351 0.000 1.250 8 Q HN 0.441 nan 8.270 nan 0.000 0.447 9 V N 3.896 124.062 119.914 0.420 0.000 2.398 9 V HA 0.625 2.991 4.120 -2.924 0.000 0.286 9 V C -0.827 175.601 176.094 0.556 0.000 1.026 9 V CA -0.622 61.884 62.300 0.343 0.000 0.868 9 V CB 0.041 32.035 31.823 0.284 0.000 0.982 9 V HN 0.722 nan 8.190 nan 0.000 0.443 10 Y N 1.543 121.958 120.300 0.193 0.000 2.713 10 Y HA 0.765 3.554 4.550 -2.936 0.000 0.335 10 Y C -0.324 175.625 175.900 0.082 0.000 1.222 10 Y CA -1.325 56.949 58.100 0.290 0.000 1.061 10 Y CB 0.920 39.513 38.460 0.222 0.000 1.314 10 Y HN 0.575 nan 8.280 nan 0.000 0.453 11 S N 0.786 116.677 115.700 0.318 0.000 2.608 11 S HA 0.441 3.156 4.470 -2.924 0.000 0.291 11 S C 0.770 175.489 174.600 0.198 0.000 1.146 11 S CA -0.489 57.804 58.200 0.156 0.000 1.043 11 S CB 2.125 65.559 63.200 0.389 0.000 1.037 11 S HN 1.048 nan 8.310 nan 0.000 0.520 12 R N 0.728 121.288 120.500 0.100 0.000 2.092 12 R HA -0.035 2.551 4.340 -2.924 0.000 0.231 12 R C 0.124 176.331 176.300 -0.155 0.000 1.119 12 R CA 1.144 57.208 56.100 -0.060 0.000 0.970 12 R CB -0.137 30.052 30.300 -0.185 0.000 0.864 12 R HN 0.795 nan 8.270 nan 0.000 0.440 13 H N -0.713 118.462 119.070 0.175 0.000 2.771 13 H HA 0.355 3.160 4.556 -2.919 0.000 0.367 13 H C -2.396 173.034 175.328 0.170 0.000 1.172 13 H CA -2.622 53.510 56.048 0.140 0.000 1.186 13 H CB 1.461 31.288 29.762 0.108 0.000 1.790 13 H HN -0.006 nan 8.280 nan 0.000 0.556 14 P HA 0.025 nan 4.420 nan 0.000 0.264 14 P C -0.666 176.764 177.300 0.216 0.000 1.193 14 P CA -0.002 63.227 63.100 0.215 0.000 0.763 14 P CB 0.340 32.127 31.700 0.145 0.000 0.810 15 A N 3.823 126.798 122.820 0.259 0.000 2.491 15 A HA 0.150 2.716 4.320 -2.924 0.000 0.261 15 A C 0.102 177.765 177.584 0.131 0.000 1.101 15 A CA 0.156 52.345 52.037 0.253 0.000 0.772 15 A CB -0.356 18.920 19.000 0.459 0.000 1.043 15 A HN 0.530 nan 8.150 nan 0.000 0.501 16 E N 2.873 123.113 120.200 0.066 0.000 2.216 16 E HA 0.162 2.758 4.350 -2.924 0.000 0.260 16 E C -0.978 175.621 176.600 -0.002 0.000 0.880 16 E CA -1.006 55.411 56.400 0.029 0.000 0.765 16 E CB 1.165 30.870 29.700 0.010 0.000 1.174 16 E HN 0.704 nan 8.360 nan 0.000 0.417 17 N N 1.483 120.192 118.700 0.015 0.000 2.412 17 N HA 0.023 3.009 4.740 -2.924 0.000 0.258 17 N C 1.081 176.578 175.510 -0.022 0.000 1.236 17 N CA 1.387 54.439 53.050 0.003 0.000 0.882 17 N CB 1.054 39.558 38.487 0.027 0.000 1.066 17 N HN 0.941 nan 8.380 nan 0.000 0.465 18 G N 1.271 110.045 108.800 -0.044 0.000 2.234 18 G HA2 -0.258 1.947 3.960 -2.924 0.000 0.235 18 G HA3 -0.258 1.947 3.960 -2.924 0.000 0.235 18 G C -0.195 174.664 174.900 -0.069 0.000 0.997 18 G CA -0.081 44.991 45.100 -0.046 0.000 0.623 18 G HN 0.549 nan 8.290 nan 0.000 0.514 19 K N 1.612 121.958 120.400 -0.090 0.000 2.159 19 K HA 0.564 3.130 4.320 -2.924 0.000 0.266 19 K C 0.581 177.087 176.600 -0.156 0.000 0.975 19 K CA 0.099 56.327 56.287 -0.098 0.000 0.865 19 K CB 1.914 34.369 32.500 -0.076 0.000 1.087 19 K HN 0.492 nan 8.250 nan 0.000 0.446 20 S N 2.523 118.143 115.700 -0.134 0.000 2.572 20 S HA 0.166 2.882 4.470 -2.924 0.000 0.279 20 S C 0.097 174.622 174.600 -0.126 0.000 1.341 20 S CA -0.354 57.748 58.200 -0.165 0.000 1.043 20 S CB 0.719 63.850 63.200 -0.115 0.000 0.887 20 S HN 0.739 nan 8.310 nan 0.000 0.516 21 N N -0.170 118.440 118.700 -0.149 0.000 3.449 21 N HA 0.524 3.510 4.740 -2.924 0.000 0.312 21 N C -2.161 173.443 175.510 0.158 0.000 1.582 21 N CA -0.687 52.421 53.050 0.095 0.000 0.850 21 N CB 1.035 39.518 38.487 -0.006 0.000 1.822 21 N HN 0.609 nan 8.380 nan 0.000 0.577 22 F N 0.946 121.067 119.950 0.284 0.000 2.547 22 F HA 0.493 3.269 4.527 -2.918 0.000 0.316 22 F C -0.214 175.542 175.800 -0.074 0.000 1.121 22 F CA -0.736 57.352 58.000 0.147 0.000 0.911 22 F CB 1.636 40.649 39.000 0.022 0.000 1.179 22 F HN 0.221 nan 8.300 nan 0.000 0.443 23 L N 5.242 126.249 121.223 -0.360 0.000 2.275 23 L HA 0.545 3.131 4.340 -2.924 0.000 0.288 23 L C -0.905 175.708 176.870 -0.429 0.000 1.046 23 L CA -0.188 54.118 54.840 -0.890 0.000 0.805 23 L CB 0.401 41.465 42.059 -1.658 0.000 1.193 23 L HN 0.461 nan 8.230 nan 0.000 0.426 24 N N 3.584 121.983 118.700 -0.502 0.000 2.384 24 N HA 0.481 3.467 4.740 -2.924 0.000 0.301 24 N C -1.484 173.814 175.510 -0.354 0.000 1.133 24 N CA -0.352 52.442 53.050 -0.427 0.000 0.853 24 N CB 1.966 39.986 38.487 -0.779 0.000 1.241 24 N HN 0.648 nan 8.380 nan 0.000 0.502 25 c N 2.678 121.244 118.600 -0.057 0.000 2.442 25 c HA 0.409 3.225 4.570 -2.924 0.000 0.335 25 c C -1.243 173.026 174.090 0.298 0.000 1.134 25 c CA -0.735 55.651 56.329 0.094 0.000 1.344 25 c CB -1.152 41.390 42.510 0.053 0.000 1.956 25 c HN 0.685 nan 8.230 nan 0.000 0.438 26 Y N 6.560 127.012 120.300 0.253 0.000 2.353 26 Y HA 0.602 3.337 4.550 -3.024 0.000 0.340 26 Y C -0.080 175.980 175.900 0.267 0.000 0.972 26 Y CA -0.534 57.756 58.100 0.317 0.000 1.157 26 Y CB 1.309 40.018 38.460 0.416 0.000 1.157 26 Y HN 0.675 nan 8.280 nan 0.000 0.495 27 V N 3.616 123.463 119.914 -0.112 0.000 2.459 27 V HA 0.951 3.317 4.120 -2.924 0.000 0.295 27 V C -0.526 175.529 176.094 -0.066 0.000 1.029 27 V CA -0.218 62.016 62.300 -0.110 0.000 0.874 27 V CB 0.913 32.645 31.823 -0.150 0.000 0.985 27 V HN 0.855 nan 8.190 nan 0.000 0.438 28 S N 1.735 117.474 115.700 0.064 0.000 2.656 28 S HA 0.838 3.554 4.470 -2.924 0.000 0.273 28 S C 0.665 175.439 174.600 0.291 0.000 1.168 28 S CA -0.002 58.310 58.200 0.186 0.000 0.817 28 S CB 1.111 64.262 63.200 -0.082 0.000 1.146 28 S HN 2.638 nan 8.310 nan 0.000 0.475 29 G N 0.298 109.207 108.800 0.181 0.000 2.168 29 G HA2 -0.201 2.005 3.960 -2.924 0.000 0.257 29 G HA3 -0.201 2.005 3.960 -2.924 0.000 0.257 29 G C -0.210 174.807 174.900 0.195 0.000 0.997 29 G CA 0.820 46.007 45.100 0.143 0.000 0.708 29 G HN 1.646 nan 8.290 nan 0.000 0.520 30 F N -1.158 118.856 119.950 0.106 0.000 2.497 30 F HA 0.927 3.706 4.527 -2.914 0.000 0.331 30 F C 0.069 176.067 175.800 0.330 0.000 1.060 30 F CA -2.036 56.007 58.000 0.071 0.000 0.989 30 F CB 1.474 40.343 39.000 -0.218 0.000 1.245 30 F HN 0.193 nan 8.300 nan 0.000 0.486 31 H N 0.810 120.134 119.070 0.423 0.000 3.140 31 H HA 0.291 3.091 4.556 -2.927 0.000 0.336 31 H C -3.045 172.568 175.328 0.475 0.000 1.142 31 H CA -1.295 55.023 56.048 0.450 0.000 1.308 31 H CB 2.995 32.910 29.762 0.254 0.000 1.970 31 H HN 0.495 nan 8.280 nan 0.000 0.521 32 P HA 0.037 nan 4.420 nan 0.000 0.293 32 P C 0.651 178.015 177.300 0.107 0.000 1.298 32 P CA -0.070 63.154 63.100 0.207 0.000 0.757 32 P CB 0.809 32.595 31.700 0.143 0.000 1.262 33 S N -2.628 112.852 115.700 -0.366 0.000 2.527 33 S HA -0.024 2.692 4.470 -2.924 0.000 0.222 33 S C 0.124 174.686 174.600 -0.065 0.000 0.985 33 S CA 0.036 57.926 58.200 -0.517 0.000 0.921 33 S CB -1.178 61.247 63.200 -1.292 0.000 0.772 33 S HN 0.347 nan 8.310 nan 0.000 0.529 34 D N 1.526 121.901 120.400 -0.042 0.000 2.383 34 D HA 0.562 3.448 4.640 -2.924 0.000 0.252 34 D C -0.524 175.797 176.300 0.036 0.000 1.166 34 D CA 0.266 54.247 54.000 -0.032 0.000 0.879 34 D CB 0.752 41.508 40.800 -0.074 0.000 1.164 34 D HN 0.389 nan 8.370 nan 0.000 0.462 35 I N 0.538 121.107 120.570 -0.002 0.000 2.743 35 I HA 0.150 2.566 4.170 -2.924 0.000 0.292 35 I C -1.471 174.579 176.117 -0.111 0.000 1.343 35 I CA -0.660 60.608 61.300 -0.053 0.000 1.038 35 I CB 1.577 39.447 38.000 -0.216 0.000 1.311 35 I HN 0.286 nan 8.210 nan 0.000 0.426 36 E N 6.520 126.637 120.200 -0.139 0.000 2.166 36 E HA 0.597 3.193 4.350 -2.924 0.000 0.275 36 E C -1.388 175.046 176.600 -0.277 0.000 0.941 36 E CA -0.841 55.461 56.400 -0.163 0.000 0.784 36 E CB 2.797 32.430 29.700 -0.112 0.000 1.115 36 E HN 0.256 nan 8.360 nan 0.000 0.399 37 V N 3.254 122.905 119.914 -0.439 0.000 2.577 37 V HA 0.330 2.696 4.120 -2.924 0.000 0.303 37 V C -0.750 175.046 176.094 -0.496 0.000 1.042 37 V CA -0.828 61.088 62.300 -0.640 0.000 0.872 37 V CB 2.006 33.003 31.823 -1.376 0.000 0.998 37 V HN 0.688 nan 8.190 nan 0.000 0.423 38 D N 3.518 123.743 120.400 -0.290 0.000 2.671 38 D HA 0.621 3.507 4.640 -2.924 0.000 0.232 38 D C -0.934 175.301 176.300 -0.108 0.000 1.114 38 D CA -0.332 53.573 54.000 -0.159 0.000 0.858 38 D CB 2.949 43.689 40.800 -0.100 0.000 1.544 38 D HN 0.299 nan 8.370 nan 0.000 0.471 39 L N 1.626 122.813 121.223 -0.060 0.000 2.325 39 L HA 0.558 3.144 4.340 -2.924 0.000 0.278 39 L C -0.473 176.397 176.870 0.000 0.000 1.023 39 L CA -0.748 54.072 54.840 -0.033 0.000 0.811 39 L CB 1.311 43.343 42.059 -0.046 0.000 1.249 39 L HN 0.119 nan 8.230 nan 0.000 0.431 40 L N 3.080 124.320 121.223 0.029 0.000 2.362 40 L HA 0.564 3.150 4.340 -2.924 0.000 0.271 40 L C -0.464 176.404 176.870 -0.003 0.000 1.002 40 L CA -0.684 54.165 54.840 0.014 0.000 0.818 40 L CB 2.113 44.168 42.059 -0.006 0.000 1.298 40 L HN 0.484 nan 8.230 nan 0.000 0.420 41 K N 3.069 123.411 120.400 -0.096 0.000 2.449 41 K HA 0.290 2.855 4.320 -2.924 0.000 0.257 41 K C -0.527 175.918 176.600 -0.259 0.000 0.989 41 K CA -0.405 55.665 56.287 -0.361 0.000 0.916 41 K CB 0.492 32.866 32.500 -0.210 0.000 1.136 41 K HN 0.688 nan 8.250 nan 0.000 0.439 42 N N 3.190 121.725 118.700 -0.275 0.000 2.740 42 N HA -0.190 2.796 4.740 -2.924 0.000 0.248 42 N C 0.455 175.916 175.510 -0.082 0.000 1.062 42 N CA 1.407 54.370 53.050 -0.145 0.000 0.704 42 N CB -1.245 37.167 38.487 -0.126 0.000 0.968 42 N HN 1.107 nan 8.380 nan 0.000 0.547 43 G N -0.479 108.281 108.800 -0.067 0.000 2.184 43 G HA2 -0.348 1.858 3.960 -2.924 0.000 0.264 43 G HA3 -0.348 1.858 3.960 -2.924 0.000 0.264 43 G C -0.184 174.695 174.900 -0.035 0.000 0.975 43 G CA 0.806 45.884 45.100 -0.038 0.000 0.642 43 G HN 0.716 nan 8.290 nan 0.000 0.536 44 E N 0.187 120.360 120.200 -0.044 0.000 2.179 44 E HA 0.531 3.127 4.350 -2.924 0.000 0.275 44 E C 0.517 177.104 176.600 -0.022 0.000 0.945 44 E CA -1.100 55.281 56.400 -0.031 0.000 0.792 44 E CB 0.655 30.336 29.700 -0.031 0.000 1.125 44 E HN 0.276 nan 8.360 nan 0.000 0.397 45 R N 5.018 125.508 120.500 -0.016 0.000 2.458 45 R HA 0.101 2.687 4.340 -2.924 0.000 0.303 45 R C -0.218 176.080 176.300 -0.002 0.000 1.013 45 R CA -0.045 56.048 56.100 -0.012 0.000 1.026 45 R CB 0.197 30.488 30.300 -0.015 0.000 0.948 45 R HN 0.557 nan 8.270 nan 0.000 0.417 46 I N 5.295 125.869 120.570 0.006 0.000 2.416 46 I HA -0.045 2.371 4.170 -2.924 0.000 0.288 46 I C 1.636 177.758 176.117 0.008 0.000 1.051 46 I CA 0.171 61.481 61.300 0.016 0.000 1.375 46 I CB 1.388 39.406 38.000 0.030 0.000 1.407 46 I HN 0.765 nan 8.210 nan 0.000 0.516 47 E N 5.687 125.892 120.200 0.008 0.000 2.216 47 E HA -0.082 2.514 4.350 -2.924 0.000 0.192 47 E C 0.864 177.467 176.600 0.004 0.000 0.988 47 E CA 0.437 56.840 56.400 0.006 0.000 0.834 47 E CB 0.225 29.928 29.700 0.005 0.000 0.772 47 E HN 0.296 nan 8.360 nan 0.000 0.479 48 K N 2.227 122.627 120.400 0.000 0.000 2.222 48 K HA 0.221 2.787 4.320 -2.924 0.000 0.243 48 K C -1.474 175.111 176.600 -0.025 0.000 1.160 48 K CA -0.316 55.965 56.287 -0.009 0.000 1.090 48 K CB 0.601 33.098 32.500 -0.005 0.000 1.694 48 K HN -0.002 nan 8.250 nan 0.000 0.361 49 V N 3.457 123.354 119.914 -0.029 0.000 2.487 49 V HA 0.353 2.719 4.120 -2.924 0.000 0.298 49 V C 0.067 176.083 176.094 -0.131 0.000 1.028 49 V CA -0.881 61.385 62.300 -0.056 0.000 0.860 49 V CB 1.879 33.721 31.823 0.031 0.000 0.991 49 V HN 0.494 nan 8.190 nan 0.000 0.427 50 E N 2.771 122.732 120.200 -0.399 0.000 2.243 50 E HA 0.734 3.330 4.350 -2.924 0.000 0.260 50 E C -1.274 174.879 176.600 -0.746 0.000 0.985 50 E CA -0.797 55.251 56.400 -0.588 0.000 0.858 50 E CB 2.355 31.661 29.700 -0.658 0.000 1.210 50 E HN 0.978 nan 8.360 nan 0.000 0.411 51 H N -2.608 116.115 119.070 -0.577 0.000 3.012 51 H HA 0.366 3.164 4.556 -2.931 0.000 0.367 51 H C -0.752 174.470 175.328 -0.176 0.000 1.211 51 H CA -1.008 54.710 56.048 -0.550 0.000 1.139 51 H CB 0.731 29.748 29.762 -1.242 0.000 1.838 51 H HN 0.425 nan 8.280 nan 0.000 0.550 52 S N 0.851 116.636 115.700 0.142 0.000 2.596 52 S HA 0.100 2.816 4.470 -2.924 0.000 0.260 52 S C -0.249 174.443 174.600 0.152 0.000 1.336 52 S CA -0.617 57.674 58.200 0.153 0.000 0.993 52 S CB 0.375 63.694 63.200 0.199 0.000 0.923 52 S HN 0.683 nan 8.310 nan 0.000 0.567 53 D N 1.015 121.463 120.400 0.081 0.000 2.345 53 D HA 0.136 3.022 4.640 -2.924 0.000 0.247 53 D C 0.202 176.520 176.300 0.030 0.000 1.108 53 D CA -0.356 53.681 54.000 0.062 0.000 0.894 53 D CB 0.511 41.325 40.800 0.022 0.000 1.203 53 D HN 0.448 nan 8.370 nan 0.000 0.430 54 L N 1.973 123.218 121.223 0.036 0.000 2.559 54 L HA 0.003 2.589 4.340 -2.924 0.000 0.274 54 L C 0.285 177.132 176.870 -0.037 0.000 1.205 54 L CA 1.199 56.044 54.840 0.010 0.000 0.907 54 L CB 0.413 42.489 42.059 0.028 0.000 1.153 54 L HN 0.350 nan 8.230 nan 0.000 0.490 55 S N 4.270 119.850 115.700 -0.200 0.000 2.705 55 S HA 0.845 3.561 4.470 -2.924 0.000 0.280 55 S C -1.106 173.237 174.600 -0.428 0.000 1.174 55 S CA -0.558 57.388 58.200 -0.424 0.000 0.823 55 S CB 1.636 64.467 63.200 -0.614 0.000 1.162 55 S HN 0.486 nan 8.310 nan 0.000 0.487 56 F N -0.674 119.112 119.950 -0.273 0.000 2.662 56 F HA 0.823 3.614 4.527 -2.892 0.000 0.312 56 F C -0.127 175.747 175.800 0.124 0.000 1.113 56 F CA -0.950 56.972 58.000 -0.131 0.000 0.951 56 F CB 0.807 39.585 39.000 -0.370 0.000 1.344 56 F HN 0.399 nan 8.300 nan 0.000 0.462 57 S N 0.488 116.398 115.700 0.350 0.000 2.671 57 S HA 0.244 2.960 4.470 -2.924 0.000 0.272 57 S C 1.089 175.696 174.600 0.012 0.000 1.174 57 S CA -0.746 57.547 58.200 0.156 0.000 1.004 57 S CB 1.021 64.273 63.200 0.088 0.000 1.077 57 S HN 0.780 nan 8.310 nan 0.000 0.553 58 K N 0.850 121.185 120.400 -0.107 0.000 2.147 58 K HA -0.155 2.410 4.320 -2.924 0.000 0.205 58 K C 0.653 176.986 176.600 -0.446 0.000 1.049 58 K CA 1.654 57.776 56.287 -0.274 0.000 0.936 58 K CB -0.388 31.999 32.500 -0.188 0.000 0.722 58 K HN 0.665 nan 8.250 nan 0.000 0.446 59 D N -1.914 118.341 120.400 -0.243 0.000 2.319 59 D HA -0.110 2.776 4.640 -2.924 0.000 0.230 59 D C -0.097 176.174 176.300 -0.049 0.000 1.094 59 D CA -0.009 53.890 54.000 -0.168 0.000 0.856 59 D CB -0.571 40.211 40.800 -0.031 0.000 0.915 59 D HN 0.414 nan 8.370 nan 0.000 0.517 60 W N -0.041 121.213 121.300 -0.077 0.000 1.628 60 W HA -0.297 2.616 4.660 -2.912 0.000 0.245 60 W C 0.434 176.730 176.519 -0.372 0.000 0.995 60 W CA 0.492 57.662 57.345 -0.290 0.000 0.424 60 W CB -2.402 26.851 29.460 -0.345 0.000 2.004 60 W HN 0.199 nan 8.180 nan 0.000 1.271 61 S N 0.933 116.631 115.700 -0.003 0.000 2.576 61 S HA 0.524 3.240 4.470 -2.924 0.000 0.276 61 S C -0.115 174.347 174.600 -0.231 0.000 1.339 61 S CA -0.559 57.601 58.200 -0.066 0.000 1.039 61 S CB 0.675 63.900 63.200 0.042 0.000 0.902 61 S HN 0.075 nan 8.310 nan 0.000 0.516 62 F N 1.715 121.479 119.950 -0.310 0.000 2.380 62 F HA 0.537 3.304 4.527 -2.934 0.000 0.325 62 F C 0.259 175.788 175.800 -0.453 0.000 1.136 62 F CA -0.520 57.164 58.000 -0.527 0.000 1.171 62 F CB 0.642 39.046 39.000 -0.995 0.000 1.230 62 F HN 0.762 nan 8.300 nan 0.000 0.554 63 Y N -0.221 120.092 120.300 0.022 0.000 2.519 63 Y HA 0.803 5.399 4.550 0.076 0.000 0.336 63 Y C -2.100 173.941 175.900 0.234 0.000 1.089 63 Y CA -1.746 56.424 58.100 0.117 0.000 1.025 63 Y CB 0.959 39.460 38.460 0.067 0.000 1.318 63 Y HN 0.503 nan 8.280 nan 0.000 0.452 64 L N 4.088 125.553 121.223 0.403 0.000 2.434 64 L HA 0.580 3.166 4.340 -2.924 0.000 0.260 64 L C -1.720 175.421 176.870 0.451 0.000 0.983 64 L CA -1.143 53.912 54.840 0.359 0.000 0.820 64 L CB 2.667 44.924 42.059 0.329 0.000 1.361 64 L HN 0.758 nan 8.230 nan 0.000 0.410 65 L N 2.164 123.643 121.223 0.428 0.000 2.319 65 L HA 0.539 3.125 4.340 -2.924 0.000 0.281 65 L C -1.375 175.709 176.870 0.356 0.000 1.005 65 L CA 0.028 55.167 54.840 0.498 0.000 0.828 65 L CB 0.907 43.239 42.059 0.456 0.000 1.227 65 L HN 0.256 nan 8.230 nan 0.000 0.415 66 Y N 5.192 125.652 120.300 0.267 0.000 2.387 66 Y HA 0.649 3.443 4.550 -2.927 0.000 0.330 66 Y C -0.520 175.478 175.900 0.162 0.000 1.133 66 Y CA -0.115 58.067 58.100 0.137 0.000 1.152 66 Y CB 1.486 39.972 38.460 0.044 0.000 1.215 66 Y HN 0.592 nan 8.280 nan 0.000 0.466 67 Y N -1.294 119.092 120.300 0.144 0.000 2.604 67 Y HA 0.701 3.493 4.550 -2.930 0.000 0.331 67 Y C -1.125 174.839 175.900 0.106 0.000 1.158 67 Y CA -1.203 56.941 58.100 0.073 0.000 1.056 67 Y CB 1.640 40.136 38.460 0.061 0.000 1.330 67 Y HN 0.550 nan 8.280 nan 0.000 0.457 68 T N 1.022 115.718 114.554 0.236 0.000 2.932 68 T HA 0.342 2.938 4.350 -2.924 0.000 0.318 68 T C -1.509 173.146 174.700 -0.075 0.000 1.265 68 T CA -0.690 61.468 62.100 0.096 0.000 1.036 68 T CB 1.544 70.387 68.868 -0.041 0.000 1.209 68 T HN 0.808 nan 8.240 nan 0.000 0.484 69 E N 1.979 122.004 120.200 -0.292 0.000 2.392 69 E HA 0.512 3.108 4.350 -2.924 0.000 0.264 69 E C -0.661 175.854 176.600 -0.142 0.000 1.024 69 E CA -0.019 56.017 56.400 -0.606 0.000 0.903 69 E CB 0.490 29.875 29.700 -0.525 0.000 0.963 69 E HN 0.434 nan 8.360 nan 0.000 0.432 70 F N -1.236 118.470 119.950 -0.406 0.000 2.719 70 F HA 0.403 3.177 4.527 -2.922 0.000 0.309 70 F C -1.423 174.241 175.800 -0.226 0.000 1.138 70 F CA -1.139 56.686 58.000 -0.292 0.000 0.943 70 F CB 1.142 39.890 39.000 -0.421 0.000 1.304 70 F HN 0.109 nan 8.300 nan 0.000 0.445 71 T N 4.722 119.016 114.554 -0.433 0.000 2.977 71 T HA 0.433 3.029 4.350 -2.924 0.000 0.346 71 T C -2.727 171.694 174.700 -0.465 0.000 1.140 71 T CA -1.087 60.731 62.100 -0.469 0.000 1.040 71 T CB 0.916 69.670 68.868 -0.190 0.000 1.046 71 T HN 0.476 nan 8.240 nan 0.000 0.494 72 P HA 0.188 nan 4.420 nan 0.000 0.269 72 P C -0.203 177.101 177.300 0.006 0.000 1.211 72 P CA 0.043 62.988 63.100 -0.258 0.000 0.781 72 P CB 0.705 32.321 31.700 -0.141 0.000 0.877 73 T N -0.319 114.339 114.554 0.173 0.000 2.841 73 T HA 0.111 2.707 4.350 -2.924 0.000 0.296 73 T C 0.929 175.720 174.700 0.152 0.000 1.166 73 T CA -0.466 61.713 62.100 0.131 0.000 1.007 73 T CB 1.781 70.727 68.868 0.131 0.000 1.253 73 T HN 0.452 nan 8.240 nan 0.000 0.511 74 E N 0.229 120.487 120.200 0.096 0.000 2.106 74 E HA -0.082 2.514 4.350 -2.924 0.000 0.192 74 E C 1.152 177.805 176.600 0.088 0.000 0.984 74 E CA 1.012 57.460 56.400 0.080 0.000 0.806 74 E CB 0.211 29.940 29.700 0.048 0.000 0.750 74 E HN 0.213 nan 8.360 nan 0.000 0.458 75 K N 0.649 121.100 120.400 0.086 0.000 2.334 75 K HA 0.092 2.658 4.320 -2.924 0.000 0.195 75 K C 0.034 176.686 176.600 0.087 0.000 1.045 75 K CA 0.105 56.435 56.287 0.072 0.000 1.004 75 K CB 0.142 32.669 32.500 0.045 0.000 0.837 75 K HN 0.075 nan 8.250 nan 0.000 0.510 76 D N 2.354 122.833 120.400 0.131 0.000 2.424 76 D HA 0.002 2.888 4.640 -2.924 0.000 0.244 76 D C -0.274 176.114 176.300 0.147 0.000 1.134 76 D CA 0.510 54.570 54.000 0.099 0.000 0.881 76 D CB 0.938 41.839 40.800 0.168 0.000 1.191 76 D HN 0.026 nan 8.370 nan 0.000 0.445 77 E N 1.572 121.744 120.200 -0.047 0.000 2.166 77 E HA 0.293 2.889 4.350 -2.924 0.000 0.275 77 E C -1.167 175.346 176.600 -0.146 0.000 0.941 77 E CA -0.601 55.820 56.400 0.035 0.000 0.784 77 E CB 0.866 30.569 29.700 0.005 0.000 1.115 77 E HN 0.314 nan 8.360 nan 0.000 0.399 78 Y N 0.886 121.345 120.300 0.265 0.000 2.536 78 Y HA 0.728 3.524 4.550 -2.923 0.000 0.347 78 Y C 0.012 176.010 175.900 0.162 0.000 1.000 78 Y CA -0.633 57.565 58.100 0.163 0.000 1.051 78 Y CB 2.387 40.880 38.460 0.055 0.000 1.259 78 Y HN 0.579 nan 8.280 nan 0.000 0.468 79 A N 0.430 123.380 122.820 0.218 0.000 2.610 79 A HA 0.655 3.221 4.320 -2.924 0.000 0.291 79 A C -1.903 175.724 177.584 0.072 0.000 1.086 79 A CA -0.753 51.373 52.037 0.148 0.000 0.677 79 A CB 1.069 20.128 19.000 0.099 0.000 1.278 79 A HN 0.849 nan 8.150 nan 0.000 0.414 80 c N 0.840 119.472 118.600 0.053 0.000 2.379 80 c HA 0.858 3.674 4.570 -2.924 0.000 0.323 80 c C 0.007 174.084 174.090 -0.021 0.000 1.262 80 c CA -0.445 55.883 56.329 -0.002 0.000 1.581 80 c CB 0.478 42.989 42.510 0.001 0.000 2.221 80 c HN 0.906 nan 8.230 nan 0.000 0.497 81 R N 4.620 125.084 120.500 -0.061 0.000 2.437 81 R HA 0.787 3.373 4.340 -2.924 0.000 0.310 81 R C -1.719 174.512 176.300 -0.114 0.000 0.955 81 R CA -0.343 55.718 56.100 -0.066 0.000 0.851 81 R CB 1.474 31.741 30.300 -0.054 0.000 1.161 81 R HN 0.667 nan 8.270 nan 0.000 0.446 82 V N 3.921 123.772 119.914 -0.105 0.000 2.656 82 V HA 0.458 2.823 4.120 -2.924 0.000 0.307 82 V C -0.704 175.330 176.094 -0.100 0.000 1.051 82 V CA -0.974 61.240 62.300 -0.143 0.000 0.893 82 V CB 1.960 33.685 31.823 -0.164 0.000 0.999 82 V HN 0.755 nan 8.190 nan 0.000 0.426 83 N N 1.920 120.559 118.700 -0.102 0.000 2.229 83 N HA 0.573 3.559 4.740 -2.924 0.000 0.298 83 N C -1.379 174.131 175.510 -0.000 0.000 1.114 83 N CA -0.440 52.581 53.050 -0.047 0.000 0.776 83 N CB 1.962 40.419 38.487 -0.050 0.000 1.501 83 N HN 0.936 nan 8.380 nan 0.000 0.474 84 H N 0.857 119.869 119.070 -0.097 0.000 3.003 84 H HA 0.152 2.956 4.556 -2.920 0.000 0.327 84 H C 0.448 175.758 175.328 -0.031 0.000 1.353 84 H CA -0.321 55.679 56.048 -0.081 0.000 1.142 84 H CB 1.214 30.907 29.762 -0.114 0.000 1.864 84 H HN 0.253 nan 8.280 nan 0.000 0.529 85 V N 0.801 120.438 119.914 -0.462 0.000 2.828 85 V HA -0.142 2.224 4.120 -2.924 0.000 0.260 85 V C 1.651 177.738 176.094 -0.012 0.000 1.101 85 V CA 2.235 64.409 62.300 -0.211 0.000 1.123 85 V CB -1.542 30.134 31.823 -0.245 0.000 0.704 85 V HN 0.750 nan 8.190 nan 0.000 0.493 86 T N -2.001 112.664 114.554 0.186 0.000 3.129 86 T HA 0.399 2.995 4.350 -2.924 0.000 0.251 86 T C 0.320 175.092 174.700 0.120 0.000 1.117 86 T CA -0.008 62.210 62.100 0.196 0.000 1.034 86 T CB -0.489 68.553 68.868 0.290 0.000 0.968 86 T HN 0.459 nan 8.240 nan 0.000 0.526 87 L N 1.335 122.613 121.223 0.092 0.000 2.341 87 L HA 0.438 3.024 4.340 -2.924 0.000 0.278 87 L C 1.134 178.020 176.870 0.025 0.000 1.005 87 L CA -0.853 54.017 54.840 0.050 0.000 0.818 87 L CB 2.091 44.174 42.059 0.040 0.000 1.259 87 L HN 0.017 nan 8.230 nan 0.000 0.418 88 S N 1.087 116.799 115.700 0.019 0.000 2.382 88 S HA -0.084 2.632 4.470 -2.924 0.000 0.228 88 S C 0.464 175.065 174.600 0.003 0.000 1.027 88 S CA 0.926 59.132 58.200 0.009 0.000 0.991 88 S CB -0.081 63.124 63.200 0.009 0.000 0.823 88 S HN 0.635 nan 8.310 nan 0.000 0.469 89 Q N -0.254 119.548 119.800 0.003 0.000 2.544 89 Q HA 0.479 3.065 4.340 -2.924 0.000 0.291 89 Q C -3.067 172.929 176.000 -0.007 0.000 1.068 89 Q CA -2.194 53.606 55.803 -0.004 0.000 0.785 89 Q CB 1.311 30.047 28.738 -0.003 0.000 1.481 89 Q HN -0.056 nan 8.270 nan 0.000 0.430 90 P HA -0.004 nan 4.420 nan 0.000 0.264 90 P C -1.364 175.925 177.300 -0.018 0.000 1.193 90 P CA 0.159 63.246 63.100 -0.023 0.000 0.763 90 P CB 0.402 32.085 31.700 -0.028 0.000 0.810 91 K N 4.282 124.668 120.400 -0.023 0.000 2.227 91 K HA 0.386 2.951 4.320 -2.924 0.000 0.280 91 K C -0.647 175.944 176.600 -0.015 0.000 1.041 91 K CA -0.405 55.874 56.287 -0.014 0.000 0.905 91 K CB 0.269 32.761 32.500 -0.014 0.000 1.068 91 K HN 0.424 nan 8.250 nan 0.000 0.470 92 I N 5.129 125.698 120.570 -0.001 0.000 2.378 92 I HA 0.247 2.663 4.170 -2.924 0.000 0.291 92 I C -0.654 175.479 176.117 0.027 0.000 0.992 92 I CA -1.131 60.174 61.300 0.008 0.000 1.154 92 I CB 1.840 39.845 38.000 0.009 0.000 1.315 92 I HN 0.324 nan 8.210 nan 0.000 0.448 93 V N 6.131 126.071 119.914 0.043 0.000 2.531 93 V HA 0.486 2.851 4.120 -2.924 0.000 0.301 93 V C -0.445 175.712 176.094 0.105 0.000 1.034 93 V CA -0.631 61.711 62.300 0.069 0.000 0.865 93 V CB 1.749 33.617 31.823 0.075 0.000 0.995 93 V HN 0.694 nan 8.190 nan 0.000 0.424 94 K N 4.726 125.194 120.400 0.113 0.000 2.202 94 K HA 0.268 2.834 4.320 -2.924 0.000 0.264 94 K C -0.726 176.017 176.600 0.238 0.000 1.010 94 K CA -0.259 56.124 56.287 0.159 0.000 0.940 94 K CB 0.907 33.475 32.500 0.114 0.000 0.983 94 K HN 0.790 nan 8.250 nan 0.000 0.475 95 W N 3.333 124.696 121.300 0.104 0.000 2.287 95 W HA 0.102 3.007 4.660 -2.925 0.000 0.313 95 W C -0.691 175.903 176.519 0.125 0.000 1.267 95 W CA -0.193 57.224 57.345 0.121 0.000 1.201 95 W CB 0.570 30.116 29.460 0.143 0.000 1.196 95 W HN 0.453 nan 8.180 nan 0.000 0.536 96 D N 5.821 125.982 120.400 -0.398 0.000 2.505 96 D HA 0.145 3.031 4.640 -2.924 0.000 0.250 96 D C 1.307 177.168 176.300 -0.731 0.000 1.164 96 D CA -0.542 53.168 54.000 -0.483 0.000 0.870 96 D CB 1.281 41.981 40.800 -0.166 0.000 1.160 96 D HN 0.689 nan 8.370 nan 0.000 0.549 97 R N 2.373 122.289 120.500 -0.972 0.000 2.200 97 R HA -0.081 2.505 4.340 -2.924 0.000 0.234 97 R C -0.215 175.986 176.300 -0.164 0.000 1.127 97 R CA 1.059 56.798 56.100 -0.602 0.000 0.989 97 R CB -0.041 29.966 30.300 -0.489 0.000 0.869 97 R HN 0.203 nan 8.270 nan 0.000 0.459 98 D N 0.151 120.460 120.400 -0.151 0.000 2.336 98 D HA 0.182 3.068 4.640 -2.924 0.000 0.228 98 D C 0.405 176.694 176.300 -0.019 0.000 1.120 98 D CA 0.399 54.367 54.000 -0.053 0.000 0.839 98 D CB 0.300 41.068 40.800 -0.053 0.000 0.932 98 D HN 0.306 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.600 119.600 -0.001 0.000 2.572 99 M HA 0.000 2.726 4.480 -2.924 0.000 0.227 99 M CA 0.000 55.325 55.300 0.041 0.000 0.988 99 M CB 0.000 32.618 32.600 0.030 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411