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 3o3e_1_E 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 0.000 176.311 176.300 0.018 0.000 1.140 0 M CA 0.000 55.307 55.300 0.011 0.000 0.988 0 M CB 0.000 32.618 32.600 0.029 0.000 1.302 1 I N 3.282 123.851 120.570 -0.002 0.000 2.752 1 I HA -0.013 4.158 4.170 0.000 0.000 0.289 1 I C -0.271 175.892 176.117 0.076 0.000 1.197 1 I CA 0.904 62.202 61.300 -0.002 0.000 1.432 1 I CB 0.219 38.160 38.000 -0.099 0.000 1.359 1 I HN 0.512 nan 8.210 nan 0.000 0.571 2 Q N 7.049 126.912 119.800 0.105 0.000 2.305 2 Q HA 0.567 4.907 4.340 0.000 0.000 0.271 2 Q C -1.169 174.947 176.000 0.193 0.000 1.046 2 Q CA -0.914 55.006 55.803 0.195 0.000 0.798 2 Q CB 2.781 31.614 28.738 0.159 0.000 1.286 2 Q HN 0.547 nan 8.270 nan 0.000 0.435 3 R N 0.955 121.619 120.500 0.272 0.000 2.561 3 R HA 0.477 4.818 4.340 0.000 0.000 0.297 3 R C -0.817 175.597 176.300 0.190 0.000 0.969 3 R CA -0.681 55.538 56.100 0.199 0.000 0.879 3 R CB 2.024 32.428 30.300 0.174 0.000 1.178 3 R HN 0.468 nan 8.270 nan 0.000 0.445 4 T N 4.509 119.138 114.554 0.125 0.000 2.884 4 T HA 0.169 4.519 4.350 0.000 0.000 0.298 4 T C -2.142 172.574 174.700 0.028 0.000 0.998 4 T CA -1.225 60.916 62.100 0.068 0.000 1.124 4 T CB 0.654 69.565 68.868 0.072 0.000 0.931 4 T HN 0.310 nan 8.240 nan 0.000 0.531 5 P HA 0.241 nan 4.420 nan 0.000 0.268 5 P C -0.646 176.659 177.300 0.009 0.000 1.204 5 P CA -0.495 62.585 63.100 -0.033 0.000 0.768 5 P CB 0.502 32.041 31.700 -0.269 0.000 0.842 6 K N 3.488 123.920 120.400 0.054 0.000 2.253 6 K HA 0.445 4.765 4.320 0.000 0.000 0.277 6 K C -0.106 176.524 176.600 0.049 0.000 1.053 6 K CA -0.246 56.073 56.287 0.053 0.000 0.892 6 K CB 0.102 32.643 32.500 0.069 0.000 1.102 6 K HN 0.404 nan 8.250 nan 0.000 0.469 7 I N 3.421 124.023 120.570 0.054 0.000 2.362 7 I HA 0.232 4.403 4.170 0.000 0.000 0.289 7 I C -0.171 176.030 176.117 0.139 0.000 0.994 7 I CA -0.563 60.779 61.300 0.070 0.000 1.158 7 I CB 1.345 39.364 38.000 0.032 0.000 1.315 7 I HN 0.301 nan 8.210 nan 0.000 0.451 8 Q N 5.656 125.598 119.800 0.237 0.000 2.331 8 Q HA 0.630 4.970 4.340 0.000 0.000 0.267 8 Q C -1.239 175.040 176.000 0.464 0.000 1.006 8 Q CA -0.835 55.161 55.803 0.321 0.000 0.818 8 Q CB 3.279 32.201 28.738 0.306 0.000 1.276 8 Q HN 0.401 nan 8.270 nan 0.000 0.450 9 V N 3.660 123.821 119.914 0.411 0.000 2.495 9 V HA 0.648 4.768 4.120 0.000 0.000 0.298 9 V C -0.996 175.408 176.094 0.517 0.000 1.031 9 V CA -0.726 61.773 62.300 0.331 0.000 0.871 9 V CB 0.484 32.441 31.823 0.224 0.000 0.988 9 V HN 0.769 nan 8.190 nan 0.000 0.432 10 Y N 1.335 121.727 120.300 0.154 0.000 2.687 10 Y HA 0.693 5.243 4.550 0.000 0.000 0.338 10 Y C -0.402 175.524 175.900 0.044 0.000 1.189 10 Y CA -1.247 57.005 58.100 0.253 0.000 1.097 10 Y CB 0.745 39.322 38.460 0.196 0.000 1.342 10 Y HN 0.579 nan 8.280 nan 0.000 0.461 11 S N 1.251 117.141 115.700 0.316 0.000 2.616 11 S HA 0.418 4.888 4.470 0.000 0.000 0.277 11 S C 0.899 175.620 174.600 0.201 0.000 1.234 11 S CA -0.416 57.878 58.200 0.157 0.000 1.028 11 S CB 2.096 65.526 63.200 0.383 0.000 0.988 11 S HN 1.043 nan 8.310 nan 0.000 0.522 12 R N 0.772 121.313 120.500 0.067 0.000 2.096 12 R HA -0.111 4.229 4.340 0.000 0.000 0.240 12 R C 0.090 176.256 176.300 -0.223 0.000 1.139 12 R CA 1.484 57.511 56.100 -0.121 0.000 0.952 12 R CB -0.160 29.966 30.300 -0.290 0.000 0.854 12 R HN 0.781 nan 8.270 nan 0.000 0.436 13 H N -0.976 118.208 119.070 0.191 0.000 2.731 13 H HA 0.359 4.915 4.556 0.000 0.000 0.368 13 H C -2.357 173.076 175.328 0.175 0.000 1.168 13 H CA -2.914 53.224 56.048 0.150 0.000 1.181 13 H CB 1.384 31.219 29.762 0.122 0.000 1.743 13 H HN 0.020 nan 8.280 nan 0.000 0.547 14 P HA 0.035 nan 4.420 nan 0.000 0.262 14 P C -0.618 176.811 177.300 0.214 0.000 1.182 14 P CA 0.109 63.337 63.100 0.213 0.000 0.761 14 P CB 0.354 32.139 31.700 0.143 0.000 0.795 15 A N 3.105 126.075 122.820 0.251 0.000 2.388 15 A HA 0.366 4.686 4.320 0.000 0.000 0.257 15 A C 0.070 177.739 177.584 0.141 0.000 1.095 15 A CA -0.022 52.167 52.037 0.255 0.000 0.791 15 A CB -0.012 19.274 19.000 0.478 0.000 1.029 15 A HN 0.576 nan 8.150 nan 0.000 0.489 16 E N 1.926 122.175 120.200 0.081 0.000 2.281 16 E HA 0.181 4.531 4.350 0.000 0.000 0.266 16 E C -1.179 175.428 176.600 0.012 0.000 0.893 16 E CA -0.749 55.675 56.400 0.040 0.000 0.798 16 E CB 0.700 30.413 29.700 0.022 0.000 1.245 16 E HN 0.719 nan 8.360 nan 0.000 0.410 17 N N 2.329 121.045 118.700 0.027 0.000 2.374 17 N HA 0.071 4.811 4.740 0.000 0.000 0.269 17 N C 0.840 176.345 175.510 -0.008 0.000 1.310 17 N CA 1.727 54.789 53.050 0.020 0.000 0.877 17 N CB 0.947 39.455 38.487 0.035 0.000 1.096 17 N HN 0.888 nan 8.380 nan 0.000 0.484 18 G N 1.267 110.048 108.800 -0.032 0.000 2.175 18 G HA2 -0.286 3.674 3.960 0.000 0.000 0.244 18 G HA3 -0.286 3.674 3.960 0.000 0.000 0.244 18 G C 0.187 175.050 174.900 -0.062 0.000 0.982 18 G CA 0.343 45.420 45.100 -0.039 0.000 0.641 18 G HN 0.650 nan 8.290 nan 0.000 0.527 19 K N 1.530 121.878 120.400 -0.087 0.000 2.358 19 K HA 0.605 4.925 4.320 0.000 0.000 0.260 19 K C 0.854 177.363 176.600 -0.151 0.000 0.956 19 K CA 0.118 56.351 56.287 -0.089 0.000 0.834 19 K CB 1.051 33.518 32.500 -0.056 0.000 1.102 19 K HN 0.489 nan 8.250 nan 0.000 0.431 20 S N 3.432 119.049 115.700 -0.138 0.000 2.563 20 S HA 0.152 4.622 4.470 0.000 0.000 0.284 20 S C 0.070 174.578 174.600 -0.152 0.000 1.331 20 S CA -0.289 57.796 58.200 -0.191 0.000 1.047 20 S CB 0.518 63.630 63.200 -0.146 0.000 0.859 20 S HN 0.785 nan 8.310 nan 0.000 0.514 21 N N 0.120 118.684 118.700 -0.228 0.000 3.243 21 N HA 0.522 5.262 4.740 0.000 0.000 0.280 21 N C -2.171 173.345 175.510 0.011 0.000 1.545 21 N CA -0.798 52.255 53.050 0.005 0.000 0.854 21 N CB 1.085 39.503 38.487 -0.115 0.000 1.612 21 N HN 0.604 nan 8.380 nan 0.000 0.577 22 F N 0.960 121.057 119.950 0.246 0.000 2.493 22 F HA 0.498 5.025 4.527 0.000 0.000 0.329 22 F C -0.064 175.705 175.800 -0.052 0.000 1.126 22 F CA -0.748 57.341 58.000 0.147 0.000 0.937 22 F CB 1.574 40.587 39.000 0.021 0.000 1.146 22 F HN 0.227 nan 8.300 nan 0.000 0.442 23 L N 5.161 126.195 121.223 -0.315 0.000 2.275 23 L HA 0.527 4.867 4.340 0.000 0.000 0.288 23 L C -0.914 175.687 176.870 -0.447 0.000 1.046 23 L CA -0.132 54.170 54.840 -0.897 0.000 0.805 23 L CB 0.419 41.472 42.059 -1.676 0.000 1.193 23 L HN 0.457 nan 8.230 nan 0.000 0.426 24 N N 3.640 122.011 118.700 -0.548 0.000 2.321 24 N HA 0.415 5.156 4.740 0.000 0.000 0.299 24 N C -1.526 173.728 175.510 -0.426 0.000 1.048 24 N CA -0.325 52.429 53.050 -0.493 0.000 0.836 24 N CB 1.955 39.821 38.487 -1.035 0.000 1.269 24 N HN 0.636 nan 8.380 nan 0.000 0.486 25 c N 3.644 122.201 118.600 -0.072 0.000 2.344 25 c HA 0.462 5.032 4.570 0.000 0.000 0.326 25 c C -1.021 173.256 174.090 0.312 0.000 1.201 25 c CA -0.726 55.657 56.329 0.090 0.000 1.410 25 c CB -1.164 41.376 42.510 0.049 0.000 2.070 25 c HN 0.672 nan 8.230 nan 0.000 0.445 26 Y N 6.384 126.855 120.300 0.285 0.000 2.331 26 Y HA 0.604 5.154 4.550 0.000 0.000 0.338 26 Y C -0.165 175.898 175.900 0.272 0.000 0.992 26 Y CA -0.654 57.649 58.100 0.338 0.000 1.121 26 Y CB 1.460 40.178 38.460 0.431 0.000 1.184 26 Y HN 0.672 nan 8.280 nan 0.000 0.469 27 V N 3.764 123.621 119.914 -0.096 0.000 2.384 27 V HA 0.890 5.010 4.120 0.000 0.000 0.287 27 V C -0.473 175.577 176.094 -0.073 0.000 1.020 27 V CA -0.311 61.932 62.300 -0.095 0.000 0.850 27 V CB 0.640 32.378 31.823 -0.142 0.000 0.987 27 V HN 0.831 nan 8.190 nan 0.000 0.436 28 S N 2.286 117.974 115.700 -0.019 0.000 2.697 28 S HA 0.910 5.380 4.470 0.000 0.000 0.289 28 S C 0.795 175.521 174.600 0.211 0.000 1.149 28 S CA -0.077 58.169 58.200 0.078 0.000 0.850 28 S CB 1.370 64.506 63.200 -0.106 0.000 1.151 28 S HN 2.593 nan 8.310 nan 0.000 0.491 29 G N 0.069 108.949 108.800 0.133 0.000 2.162 29 G HA2 -0.206 3.755 3.960 0.000 0.000 0.260 29 G HA3 -0.206 3.755 3.960 0.000 0.000 0.260 29 G C -0.182 174.801 174.900 0.138 0.000 0.976 29 G CA 0.563 45.728 45.100 0.108 0.000 0.655 29 G HN 1.560 nan 8.290 nan 0.000 0.533 30 F N -0.272 119.725 119.950 0.079 0.000 2.399 30 F HA 0.899 5.427 4.527 0.001 0.000 0.328 30 F C 0.097 176.060 175.800 0.271 0.000 1.084 30 F CA -1.795 56.221 58.000 0.027 0.000 1.053 30 F CB 1.303 40.142 39.000 -0.269 0.000 1.209 30 F HN 0.169 nan 8.300 nan 0.000 0.502 31 H N 1.745 121.041 119.070 0.376 0.000 3.129 31 H HA 0.306 4.862 4.556 0.000 0.000 0.342 31 H C -2.985 172.639 175.328 0.492 0.000 1.092 31 H CA -1.430 54.874 56.048 0.425 0.000 1.310 31 H CB 3.023 32.898 29.762 0.188 0.000 1.932 31 H HN 0.482 nan 8.280 nan 0.000 0.507 32 P HA 0.035 nan 4.420 nan 0.000 0.286 32 P C 0.663 178.103 177.300 0.234 0.000 1.293 32 P CA -0.121 63.113 63.100 0.223 0.000 0.770 32 P CB 0.878 32.672 31.700 0.157 0.000 1.206 33 S N -2.537 113.071 115.700 -0.153 0.000 2.489 33 S HA -0.015 4.456 4.470 0.000 0.000 0.228 33 S C 0.495 175.118 174.600 0.038 0.000 0.995 33 S CA 0.225 58.204 58.200 -0.367 0.000 0.934 33 S CB -0.844 61.686 63.200 -1.116 0.000 0.771 33 S HN 0.312 nan 8.310 nan 0.000 0.522 34 D N 1.744 122.154 120.400 0.016 0.000 2.401 34 D HA 0.449 5.089 4.640 0.000 0.000 0.254 34 D C -0.495 175.831 176.300 0.043 0.000 1.192 34 D CA 0.511 54.507 54.000 -0.005 0.000 0.885 34 D CB 0.683 41.453 40.800 -0.051 0.000 1.147 34 D HN 0.408 nan 8.370 nan 0.000 0.478 35 I N 1.086 121.647 120.570 -0.016 0.000 2.841 35 I HA 0.181 4.351 4.170 0.000 0.000 0.298 35 I C -1.247 174.781 176.117 -0.148 0.000 1.304 35 I CA -0.696 60.547 61.300 -0.095 0.000 1.019 35 I CB 1.930 39.718 38.000 -0.354 0.000 1.282 35 I HN 0.121 nan 8.210 nan 0.000 0.432 36 E N 5.693 125.786 120.200 -0.178 0.000 2.176 36 E HA 0.589 4.939 4.350 0.000 0.000 0.267 36 E C -1.510 174.901 176.600 -0.316 0.000 0.893 36 E CA -0.719 55.560 56.400 -0.203 0.000 0.761 36 E CB 2.717 32.335 29.700 -0.136 0.000 1.133 36 E HN 0.243 nan 8.360 nan 0.000 0.409 37 V N 3.300 122.918 119.914 -0.494 0.000 2.483 37 V HA 0.344 4.464 4.120 0.000 0.000 0.297 37 V C -0.753 175.029 176.094 -0.520 0.000 1.027 37 V CA -0.874 61.020 62.300 -0.677 0.000 0.855 37 V CB 1.868 32.858 31.823 -1.389 0.000 0.995 37 V HN 0.679 nan 8.190 nan 0.000 0.424 38 D N 3.945 124.168 120.400 -0.295 0.000 2.646 38 D HA 0.568 5.209 4.640 0.000 0.000 0.245 38 D C -0.679 175.554 176.300 -0.111 0.000 1.099 38 D CA -0.332 53.572 54.000 -0.160 0.000 0.849 38 D CB 2.975 43.714 40.800 -0.101 0.000 1.448 38 D HN 0.313 nan 8.370 nan 0.000 0.489 39 L N 1.929 123.118 121.223 -0.058 0.000 2.312 39 L HA 0.457 4.797 4.340 0.000 0.000 0.281 39 L C -0.205 176.663 176.870 -0.003 0.000 1.070 39 L CA -0.543 54.278 54.840 -0.032 0.000 0.805 39 L CB 0.866 42.901 42.059 -0.040 0.000 1.174 39 L HN 0.124 nan 8.230 nan 0.000 0.434 40 L N 3.712 124.948 121.223 0.022 0.000 2.362 40 L HA 0.566 4.906 4.340 0.000 0.000 0.271 40 L C -0.430 176.456 176.870 0.026 0.000 1.002 40 L CA -0.707 54.143 54.840 0.016 0.000 0.818 40 L CB 2.064 44.122 42.059 -0.001 0.000 1.298 40 L HN 0.513 nan 8.230 nan 0.000 0.420 41 K N 2.981 123.354 120.400 -0.044 0.000 2.413 41 K HA 0.291 4.611 4.320 0.000 0.000 0.257 41 K C -0.328 176.160 176.600 -0.187 0.000 0.946 41 K CA -0.556 55.587 56.287 -0.240 0.000 0.823 41 K CB 0.895 33.309 32.500 -0.143 0.000 1.109 41 K HN 0.638 nan 8.250 nan 0.000 0.427 42 N N 3.277 121.841 118.700 -0.226 0.000 2.702 42 N HA -0.247 4.493 4.740 0.000 0.000 0.255 42 N C 0.569 176.040 175.510 -0.065 0.000 0.983 42 N CA 1.572 54.551 53.050 -0.118 0.000 0.768 42 N CB -1.174 37.253 38.487 -0.100 0.000 0.918 42 N HN 1.108 nan 8.380 nan 0.000 0.540 43 G N -0.822 107.947 108.800 -0.052 0.000 2.179 43 G HA2 -0.350 3.610 3.960 0.000 0.000 0.260 43 G HA3 -0.350 3.610 3.960 0.000 0.000 0.260 43 G C -0.197 174.687 174.900 -0.027 0.000 0.977 43 G CA 0.652 45.734 45.100 -0.029 0.000 0.641 43 G HN 0.682 nan 8.290 nan 0.000 0.533 44 E N 0.277 120.458 120.200 -0.032 0.000 2.179 44 E HA 0.526 4.876 4.350 0.000 0.000 0.275 44 E C 0.526 177.117 176.600 -0.016 0.000 0.945 44 E CA -1.064 55.322 56.400 -0.022 0.000 0.792 44 E CB 0.710 30.397 29.700 -0.022 0.000 1.125 44 E HN 0.305 nan 8.360 nan 0.000 0.397 45 R N 4.672 125.164 120.500 -0.013 0.000 2.484 45 R HA 0.076 4.416 4.340 0.000 0.000 0.293 45 R C -0.280 176.019 176.300 -0.000 0.000 1.023 45 R CA 0.010 56.103 56.100 -0.011 0.000 1.037 45 R CB 0.212 30.503 30.300 -0.015 0.000 0.951 45 R HN 0.524 nan 8.270 nan 0.000 0.418 46 I N 5.161 125.736 120.570 0.007 0.000 2.396 46 I HA -0.010 4.160 4.170 0.000 0.000 0.289 46 I C 1.026 177.149 176.117 0.010 0.000 1.056 46 I CA 0.210 61.520 61.300 0.017 0.000 1.365 46 I CB 1.408 39.426 38.000 0.029 0.000 1.407 46 I HN 0.732 nan 8.210 nan 0.000 0.509 47 E N 4.352 124.557 120.200 0.009 0.000 2.230 47 E HA -0.060 4.290 4.350 0.000 0.000 0.192 47 E C 0.907 177.510 176.600 0.005 0.000 0.987 47 E CA 0.510 56.914 56.400 0.008 0.000 0.841 47 E CB 0.227 29.931 29.700 0.006 0.000 0.783 47 E HN 0.369 nan 8.360 nan 0.000 0.481 48 K N 1.989 122.389 120.400 -0.000 0.000 2.518 48 K HA 0.166 4.486 4.320 0.000 0.000 0.244 48 K C -1.359 175.222 176.600 -0.033 0.000 1.232 48 K CA -0.013 56.267 56.287 -0.012 0.000 1.189 48 K CB 0.108 32.603 32.500 -0.008 0.000 1.737 48 K HN -0.117 nan 8.250 nan 0.000 0.333 49 V N 2.732 122.626 119.914 -0.034 0.000 2.531 49 V HA 0.269 4.389 4.120 0.000 0.000 0.301 49 V C -0.343 175.676 176.094 -0.125 0.000 1.034 49 V CA -0.864 61.399 62.300 -0.061 0.000 0.865 49 V CB 1.891 33.735 31.823 0.035 0.000 0.995 49 V HN 0.507 nan 8.190 nan 0.000 0.424 50 E N 2.819 122.782 120.200 -0.394 0.000 2.232 50 E HA 0.714 5.065 4.350 0.000 0.000 0.265 50 E C -1.167 175.034 176.600 -0.664 0.000 1.001 50 E CA -0.705 55.353 56.400 -0.570 0.000 0.870 50 E CB 1.984 31.208 29.700 -0.794 0.000 1.175 50 E HN 0.956 nan 8.360 nan 0.000 0.407 51 H N -2.484 116.262 119.070 -0.541 0.000 2.985 51 H HA 0.484 5.040 4.556 0.000 0.000 0.360 51 H C -0.865 174.388 175.328 -0.126 0.000 1.221 51 H CA -1.145 54.590 56.048 -0.522 0.000 1.121 51 H CB 0.863 29.882 29.762 -1.237 0.000 1.854 51 H HN 0.415 nan 8.280 nan 0.000 0.551 52 S N 0.208 115.961 115.700 0.089 0.000 2.645 52 S HA 0.175 4.645 4.470 0.000 0.000 0.266 52 S C -0.353 174.300 174.600 0.088 0.000 1.258 52 S CA -0.918 57.354 58.200 0.119 0.000 0.990 52 S CB 0.627 63.950 63.200 0.206 0.000 0.967 52 S HN 0.653 nan 8.310 nan 0.000 0.556 53 D N 0.788 121.220 120.400 0.053 0.000 2.345 53 D HA 0.186 4.826 4.640 0.000 0.000 0.247 53 D C 0.009 176.337 176.300 0.047 0.000 1.108 53 D CA -0.331 53.694 54.000 0.042 0.000 0.894 53 D CB 0.689 41.497 40.800 0.012 0.000 1.203 53 D HN 0.461 nan 8.370 nan 0.000 0.430 54 L N 1.954 123.206 121.223 0.050 0.000 2.513 54 L HA 0.091 4.431 4.340 0.000 0.000 0.272 54 L C 0.159 177.013 176.870 -0.026 0.000 1.187 54 L CA 0.983 55.837 54.840 0.023 0.000 0.895 54 L CB 0.368 42.430 42.059 0.005 0.000 1.147 54 L HN 0.248 nan 8.230 nan 0.000 0.483 55 S N 3.777 119.362 115.700 -0.191 0.000 2.732 55 S HA 0.887 5.357 4.470 0.000 0.000 0.293 55 S C -1.159 173.177 174.600 -0.439 0.000 1.159 55 S CA -0.507 57.445 58.200 -0.414 0.000 0.847 55 S CB 0.965 63.803 63.200 -0.603 0.000 1.169 55 S HN 0.521 nan 8.310 nan 0.000 0.501 56 F N -0.680 119.073 119.950 -0.328 0.000 2.645 56 F HA 0.822 5.349 4.527 -0.000 0.000 0.310 56 F C -0.243 175.596 175.800 0.066 0.000 1.102 56 F CA -0.921 56.962 58.000 -0.195 0.000 0.952 56 F CB 0.826 39.645 39.000 -0.302 0.000 1.326 56 F HN 0.388 nan 8.300 nan 0.000 0.456 57 S N 0.722 116.628 115.700 0.343 0.000 2.713 57 S HA 0.311 4.781 4.470 0.000 0.000 0.277 57 S C 0.957 175.564 174.600 0.013 0.000 1.168 57 S CA -0.921 57.391 58.200 0.187 0.000 0.994 57 S CB 1.064 64.346 63.200 0.137 0.000 1.054 57 S HN 0.657 nan 8.310 nan 0.000 0.555 58 K N 1.203 121.541 120.400 -0.103 0.000 2.152 58 K HA -0.145 4.175 4.320 0.000 0.000 0.206 58 K C 0.889 177.218 176.600 -0.452 0.000 1.048 58 K CA 1.528 57.653 56.287 -0.270 0.000 0.933 58 K CB -0.417 31.974 32.500 -0.180 0.000 0.721 58 K HN 0.659 nan 8.250 nan 0.000 0.447 59 D N -1.253 118.992 120.400 -0.259 0.000 2.319 59 D HA -0.124 4.516 4.640 0.000 0.000 0.230 59 D C -0.028 176.198 176.300 -0.123 0.000 1.094 59 D CA -0.137 53.738 54.000 -0.210 0.000 0.856 59 D CB -0.515 40.251 40.800 -0.057 0.000 0.915 59 D HN 0.363 nan 8.370 nan 0.000 0.517 60 W N -0.051 121.195 121.300 -0.091 0.000 2.062 60 W HA -0.296 4.364 4.660 -0.000 0.000 0.257 60 W C 0.474 176.747 176.519 -0.408 0.000 1.024 60 W CA 0.494 57.640 57.345 -0.331 0.000 0.471 60 W CB -2.453 26.767 29.460 -0.400 0.000 2.039 60 W HN 0.217 nan 8.180 nan 0.000 1.321 61 S N 0.662 116.329 115.700 -0.054 0.000 2.580 61 S HA 0.609 5.079 4.470 0.000 0.000 0.274 61 S C -0.217 174.227 174.600 -0.259 0.000 1.329 61 S CA -0.627 57.496 58.200 -0.127 0.000 1.036 61 S CB 0.897 64.096 63.200 -0.001 0.000 0.919 61 S HN 0.059 nan 8.310 nan 0.000 0.515 62 F N 1.680 121.426 119.950 -0.340 0.000 2.371 62 F HA 0.549 5.077 4.527 0.001 0.000 0.329 62 F C 0.177 175.644 175.800 -0.556 0.000 1.107 62 F CA -0.686 56.961 58.000 -0.589 0.000 1.137 62 F CB 0.872 39.223 39.000 -1.082 0.000 1.214 62 F HN 0.737 nan 8.300 nan 0.000 0.536 63 Y N -0.074 120.230 120.300 0.007 0.000 2.492 63 Y HA 0.842 5.392 4.550 0.000 0.000 0.346 63 Y C -1.937 174.132 175.900 0.282 0.000 0.997 63 Y CA -1.784 56.386 58.100 0.117 0.000 1.025 63 Y CB 1.156 39.662 38.460 0.077 0.000 1.263 63 Y HN 0.455 nan 8.280 nan 0.000 0.454 64 L N 4.005 125.518 121.223 0.484 0.000 2.445 64 L HA 0.525 4.865 4.340 0.000 0.000 0.262 64 L C -1.615 175.572 176.870 0.529 0.000 0.974 64 L CA -1.086 54.034 54.840 0.467 0.000 0.822 64 L CB 2.579 44.934 42.059 0.495 0.000 1.339 64 L HN 0.743 nan 8.230 nan 0.000 0.409 65 L N 2.321 123.857 121.223 0.522 0.000 2.313 65 L HA 0.526 4.866 4.340 0.000 0.000 0.283 65 L C -1.414 175.691 176.870 0.392 0.000 1.013 65 L CA 0.085 55.252 54.840 0.545 0.000 0.816 65 L CB 1.072 43.395 42.059 0.441 0.000 1.236 65 L HN 0.294 nan 8.230 nan 0.000 0.419 66 Y N 5.390 125.869 120.300 0.298 0.000 2.360 66 Y HA 0.610 5.160 4.550 0.000 0.000 0.337 66 Y C -0.796 175.212 175.900 0.180 0.000 1.039 66 Y CA -0.269 57.938 58.100 0.179 0.000 1.109 66 Y CB 1.571 40.065 38.460 0.056 0.000 1.201 66 Y HN 0.610 nan 8.280 nan 0.000 0.458 67 Y N -0.362 120.000 120.300 0.103 0.000 2.552 67 Y HA 0.740 5.290 4.550 0.000 0.000 0.337 67 Y C -1.066 174.869 175.900 0.059 0.000 1.094 67 Y CA -1.075 57.046 58.100 0.036 0.000 1.028 67 Y CB 1.865 40.344 38.460 0.032 0.000 1.321 67 Y HN 0.503 nan 8.280 nan 0.000 0.456 68 T N 1.400 116.024 114.554 0.117 0.000 2.894 68 T HA 0.282 4.632 4.350 0.000 0.000 0.309 68 T C -1.508 173.189 174.700 -0.006 0.000 1.208 68 T CA -0.651 61.473 62.100 0.041 0.000 1.016 68 T CB 1.716 70.548 68.868 -0.060 0.000 1.192 68 T HN 0.893 nan 8.240 nan 0.000 0.491 69 E N 2.329 122.431 120.200 -0.163 0.000 2.384 69 E HA 0.475 4.825 4.350 0.000 0.000 0.266 69 E C -0.785 175.739 176.600 -0.126 0.000 1.012 69 E CA -0.231 55.879 56.400 -0.483 0.000 0.901 69 E CB 0.278 29.669 29.700 -0.514 0.000 0.967 69 E HN 0.421 nan 8.360 nan 0.000 0.435 70 F N 0.671 120.371 119.950 -0.416 0.000 2.662 70 F HA 0.559 5.086 4.527 0.000 0.000 0.312 70 F C -1.381 174.269 175.800 -0.249 0.000 1.113 70 F CA -1.289 56.525 58.000 -0.311 0.000 0.951 70 F CB 1.364 40.084 39.000 -0.467 0.000 1.344 70 F HN 0.120 nan 8.300 nan 0.000 0.462 71 T N 4.022 118.351 114.554 -0.376 0.000 2.864 71 T HA 0.462 4.812 4.350 0.000 0.000 0.310 71 T C -2.837 171.616 174.700 -0.412 0.000 1.040 71 T CA -1.105 60.727 62.100 -0.446 0.000 0.977 71 T CB 1.267 70.025 68.868 -0.183 0.000 0.976 71 T HN 0.450 nan 8.240 nan 0.000 0.459 72 P HA 0.287 nan 4.420 nan 0.000 0.271 72 P C -0.155 177.177 177.300 0.053 0.000 1.218 72 P CA -0.162 62.845 63.100 -0.154 0.000 0.780 72 P CB 0.738 32.406 31.700 -0.052 0.000 0.901 73 T N -2.274 112.398 114.554 0.197 0.000 2.831 73 T HA 0.294 4.644 4.350 0.000 0.000 0.287 73 T C 0.991 175.785 174.700 0.156 0.000 1.070 73 T CA -0.448 61.732 62.100 0.133 0.000 1.010 73 T CB 1.526 70.460 68.868 0.110 0.000 1.264 73 T HN 0.262 nan 8.240 nan 0.000 0.532 74 E N 0.896 121.156 120.200 0.099 0.000 2.072 74 E HA -0.094 4.256 4.350 0.000 0.000 0.191 74 E C 1.800 178.452 176.600 0.086 0.000 0.985 74 E CA 1.857 58.306 56.400 0.081 0.000 0.801 74 E CB -0.246 29.484 29.700 0.049 0.000 0.750 74 E HN 0.759 nan 8.360 nan 0.000 0.452 75 K N -0.422 120.025 120.400 0.078 0.000 2.262 75 K HA 0.101 4.421 4.320 0.000 0.000 0.200 75 K C -0.052 176.581 176.600 0.054 0.000 1.049 75 K CA 0.351 56.671 56.287 0.055 0.000 0.979 75 K CB 0.094 32.615 32.500 0.035 0.000 0.773 75 K HN -0.052 nan 8.250 nan 0.000 0.474 76 D N 2.889 123.340 120.400 0.085 0.000 2.351 76 D HA 0.098 4.739 4.640 0.000 0.000 0.251 76 D C -0.570 175.734 176.300 0.007 0.000 1.137 76 D CA 0.239 54.237 54.000 -0.003 0.000 0.879 76 D CB 1.052 41.858 40.800 0.011 0.000 1.181 76 D HN 0.160 nan 8.370 nan 0.000 0.448 77 E N 1.762 121.879 120.200 -0.138 0.000 2.175 77 E HA 0.293 4.644 4.350 0.000 0.000 0.278 77 E C -0.737 175.743 176.600 -0.199 0.000 0.969 77 E CA -0.594 55.795 56.400 -0.019 0.000 0.796 77 E CB 1.270 30.969 29.700 -0.002 0.000 1.104 77 E HN 0.347 nan 8.360 nan 0.000 0.395 78 Y N 0.630 121.087 120.300 0.262 0.000 2.509 78 Y HA 0.676 5.227 4.550 0.000 0.000 0.341 78 Y C 0.176 176.165 175.900 0.149 0.000 1.038 78 Y CA -0.695 57.495 58.100 0.150 0.000 1.089 78 Y CB 2.202 40.678 38.460 0.027 0.000 1.241 78 Y HN 0.589 nan 8.280 nan 0.000 0.468 79 A N 0.523 123.467 122.820 0.207 0.000 2.610 79 A HA 0.648 4.968 4.320 0.000 0.000 0.291 79 A C -1.919 175.703 177.584 0.064 0.000 1.086 79 A CA -0.740 51.378 52.037 0.136 0.000 0.677 79 A CB 1.068 20.122 19.000 0.090 0.000 1.278 79 A HN 0.822 nan 8.150 nan 0.000 0.414 80 c N 0.801 119.427 118.600 0.043 0.000 2.379 80 c HA 0.836 5.406 4.570 0.000 0.000 0.323 80 c C 0.040 174.113 174.090 -0.028 0.000 1.262 80 c CA -0.454 55.869 56.329 -0.011 0.000 1.581 80 c CB 0.447 42.953 42.510 -0.007 0.000 2.221 80 c HN 0.887 nan 8.230 nan 0.000 0.497 81 R N 4.656 125.117 120.500 -0.066 0.000 2.343 81 R HA 0.761 5.101 4.340 0.000 0.000 0.320 81 R C -1.717 174.512 176.300 -0.119 0.000 0.956 81 R CA -0.309 55.748 56.100 -0.071 0.000 0.836 81 R CB 1.264 31.529 30.300 -0.059 0.000 1.151 81 R HN 0.648 nan 8.270 nan 0.000 0.450 82 V N 4.457 124.307 119.914 -0.107 0.000 2.588 82 V HA 0.389 4.510 4.120 0.000 0.000 0.304 82 V C -0.673 175.360 176.094 -0.101 0.000 1.042 82 V CA -0.957 61.255 62.300 -0.147 0.000 0.877 82 V CB 1.849 33.577 31.823 -0.157 0.000 0.996 82 V HN 0.737 nan 8.190 nan 0.000 0.425 83 N N 2.442 121.078 118.700 -0.105 0.000 2.272 83 N HA 0.569 5.309 4.740 0.000 0.000 0.305 83 N C -1.288 174.217 175.510 -0.010 0.000 1.103 83 N CA -0.410 52.609 53.050 -0.053 0.000 0.791 83 N CB 1.744 40.196 38.487 -0.058 0.000 1.356 83 N HN 0.909 nan 8.380 nan 0.000 0.486 84 H N 1.379 120.391 119.070 -0.096 0.000 3.042 84 H HA 0.156 4.712 4.556 0.000 0.000 0.346 84 H C -0.074 175.238 175.328 -0.027 0.000 1.294 84 H CA -0.468 55.534 56.048 -0.077 0.000 1.141 84 H CB 1.536 31.239 29.762 -0.098 0.000 1.872 84 H HN 0.263 nan 8.280 nan 0.000 0.541 85 V N 2.845 122.446 119.914 -0.521 0.000 2.568 85 V HA -0.215 3.905 4.120 0.000 0.000 0.253 85 V C 2.141 178.205 176.094 -0.051 0.000 1.072 85 V CA 3.010 65.163 62.300 -0.245 0.000 1.084 85 V CB -0.617 31.047 31.823 -0.265 0.000 0.676 85 V HN 0.894 nan 8.190 nan 0.000 0.469 86 T N -2.193 112.431 114.554 0.117 0.000 3.085 86 T HA 0.125 4.476 4.350 0.000 0.000 0.263 86 T C 0.602 175.372 174.700 0.116 0.000 1.127 86 T CA 0.296 62.505 62.100 0.182 0.000 1.103 86 T CB -0.338 68.707 68.868 0.295 0.000 0.921 86 T HN 0.360 nan 8.240 nan 0.000 0.510 87 L N 2.336 123.616 121.223 0.095 0.000 2.295 87 L HA 0.401 4.741 4.340 0.000 0.000 0.285 87 L C 1.481 178.367 176.870 0.027 0.000 1.035 87 L CA -0.716 54.158 54.840 0.056 0.000 0.806 87 L CB 1.761 43.849 42.059 0.048 0.000 1.214 87 L HN 0.172 nan 8.230 nan 0.000 0.426 88 S N 1.352 117.064 115.700 0.020 0.000 2.481 88 S HA -0.038 4.432 4.470 0.000 0.000 0.231 88 S C 0.382 174.984 174.600 0.002 0.000 0.996 88 S CA 0.114 58.320 58.200 0.010 0.000 0.942 88 S CB -0.124 63.082 63.200 0.011 0.000 0.768 88 S HN 0.764 nan 8.310 nan 0.000 0.520 89 Q N -0.708 119.093 119.800 0.002 0.000 2.633 89 Q HA 0.539 4.879 4.340 0.000 0.000 0.289 89 Q C -3.563 172.433 176.000 -0.007 0.000 0.940 89 Q CA -2.286 53.514 55.803 -0.005 0.000 0.785 89 Q CB 0.395 29.131 28.738 -0.004 0.000 1.467 89 Q HN -0.055 nan 8.270 nan 0.000 0.401 90 P HA 0.098 nan 4.420 nan 0.000 0.268 90 P C -1.265 176.025 177.300 -0.016 0.000 1.204 90 P CA -0.043 63.043 63.100 -0.023 0.000 0.768 90 P CB 0.479 32.159 31.700 -0.033 0.000 0.842 91 K N 3.410 123.799 120.400 -0.019 0.000 2.227 91 K HA 0.419 4.739 4.320 0.000 0.000 0.280 91 K C -0.751 175.842 176.600 -0.012 0.000 1.041 91 K CA -0.223 56.058 56.287 -0.010 0.000 0.905 91 K CB 0.053 32.548 32.500 -0.007 0.000 1.068 91 K HN 0.349 nan 8.250 nan 0.000 0.470 92 I N 4.996 125.566 120.570 0.000 0.000 2.339 92 I HA 0.235 4.405 4.170 0.000 0.000 0.290 92 I C -0.874 175.260 176.117 0.028 0.000 0.994 92 I CA -1.100 60.205 61.300 0.008 0.000 1.191 92 I CB 1.798 39.804 38.000 0.009 0.000 1.343 92 I HN 0.270 nan 8.210 nan 0.000 0.458 93 V N 7.095 127.034 119.914 0.042 0.000 2.347 93 V HA 0.295 4.415 4.120 0.000 0.000 0.280 93 V C 0.087 176.244 176.094 0.106 0.000 1.021 93 V CA -0.893 61.450 62.300 0.071 0.000 0.847 93 V CB 1.332 33.204 31.823 0.080 0.000 0.990 93 V HN 0.636 nan 8.190 nan 0.000 0.444 94 K N 3.648 124.116 120.400 0.113 0.000 2.218 94 K HA 0.230 4.550 4.320 0.000 0.000 0.276 94 K C -0.501 176.240 176.600 0.234 0.000 1.022 94 K CA -0.492 55.889 56.287 0.157 0.000 0.946 94 K CB 1.145 33.711 32.500 0.111 0.000 1.000 94 K HN 0.657 nan 8.250 nan 0.000 0.468 95 W N 4.007 125.367 121.300 0.099 0.000 2.303 95 W HA 0.024 4.684 4.660 0.000 0.000 0.318 95 W C -0.560 176.031 176.519 0.120 0.000 1.362 95 W CA 0.032 57.447 57.345 0.115 0.000 1.234 95 W CB 0.339 29.881 29.460 0.136 0.000 1.248 95 W HN 0.473 nan 8.180 nan 0.000 0.546 96 D N 6.064 126.315 120.400 -0.249 0.000 2.471 96 D HA 0.163 4.803 4.640 0.000 0.000 0.245 96 D C 1.152 177.113 176.300 -0.565 0.000 1.116 96 D CA -0.520 53.270 54.000 -0.350 0.000 0.853 96 D CB 1.025 41.757 40.800 -0.113 0.000 1.123 96 D HN 0.647 nan 8.370 nan 0.000 0.540 97 R N 2.147 122.157 120.500 -0.817 0.000 2.275 97 R HA 0.082 4.422 4.340 0.000 0.000 0.199 97 R C -0.513 175.640 176.300 -0.246 0.000 0.989 97 R CA 0.326 56.029 56.100 -0.661 0.000 1.016 97 R CB 0.266 30.075 30.300 -0.818 0.000 0.918 97 R HN 0.125 nan 8.270 nan 0.000 0.473 98 D N 1.213 121.495 120.400 -0.196 0.000 2.395 98 D HA 0.161 4.802 4.640 0.000 0.000 0.226 98 D C 0.325 176.591 176.300 -0.056 0.000 1.146 98 D CA 0.113 54.056 54.000 -0.095 0.000 0.830 98 D CB 0.246 40.997 40.800 -0.082 0.000 0.958 98 D HN 0.271 nan 8.370 nan 0.000 0.501 99 M N 0.000 119.572 119.600 -0.046 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.291 55.300 -0.014 0.000 0.988 99 M CB 0.000 32.602 32.600 0.003 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411