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 1eez_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 0.000 176.295 176.300 -0.009 0.000 1.140 0 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 1 I N 1.993 122.538 120.570 -0.042 0.000 2.752 1 I HA -0.005 4.211 4.170 0.077 0.000 0.287 1 I C -0.278 175.854 176.117 0.025 0.000 1.188 1 I CA 0.876 62.145 61.300 -0.052 0.000 1.427 1 I CB 0.475 38.371 38.000 -0.173 0.000 1.365 1 I HN 0.555 nan 8.210 nan 0.000 0.585 2 Q N 5.885 125.728 119.800 0.071 0.000 2.296 2 Q HA 0.427 4.813 4.340 0.077 0.000 0.254 2 Q C -1.191 174.918 176.000 0.181 0.000 0.936 2 Q CA -0.858 55.051 55.803 0.177 0.000 0.834 2 Q CB 2.509 31.339 28.738 0.152 0.000 1.340 2 Q HN 0.466 nan 8.270 nan 0.000 0.428 3 R N 0.711 121.364 120.500 0.255 0.000 2.445 3 R HA 0.411 4.797 4.340 0.077 0.000 0.308 3 R C -0.534 175.866 176.300 0.168 0.000 0.961 3 R CA -0.248 55.965 56.100 0.189 0.000 0.862 3 R CB 1.909 32.316 30.300 0.178 0.000 1.144 3 R HN 0.402 nan 8.270 nan 0.000 0.447 4 T N 4.803 119.417 114.554 0.100 0.000 2.832 4 T HA 0.324 4.720 4.350 0.077 0.000 0.296 4 T C -2.149 172.554 174.700 0.005 0.000 0.968 4 T CA -1.735 60.380 62.100 0.025 0.000 1.107 4 T CB 0.600 69.497 68.868 0.048 0.000 0.916 4 T HN 0.340 nan 8.240 nan 0.000 0.517 5 P HA 0.233 nan 4.420 nan 0.000 0.271 5 P C -0.818 176.483 177.300 0.001 0.000 1.216 5 P CA -0.338 62.747 63.100 -0.026 0.000 0.771 5 P CB 0.654 32.163 31.700 -0.319 0.000 0.864 6 K N 3.002 123.437 120.400 0.058 0.000 2.118 6 K HA 0.557 4.923 4.320 0.077 0.000 0.267 6 K C 0.079 176.706 176.600 0.045 0.000 0.991 6 K CA -0.605 55.714 56.287 0.054 0.000 0.916 6 K CB 0.874 33.421 32.500 0.078 0.000 1.041 6 K HN 0.447 nan 8.250 nan 0.000 0.455 7 I N 2.023 122.631 120.570 0.062 0.000 2.498 7 I HA 0.242 4.458 4.170 0.077 0.000 0.290 7 I C -0.707 175.502 176.117 0.153 0.000 1.032 7 I CA -0.762 60.589 61.300 0.086 0.000 1.073 7 I CB 1.988 40.017 38.000 0.048 0.000 1.251 7 I HN 0.405 nan 8.210 nan 0.000 0.426 8 Q N 5.160 125.109 119.800 0.248 0.000 2.274 8 Q HA 0.520 4.906 4.340 0.077 0.000 0.268 8 Q C -1.479 174.806 176.000 0.476 0.000 1.015 8 Q CA -0.696 55.301 55.803 0.324 0.000 0.775 8 Q CB 3.485 32.399 28.738 0.293 0.000 1.256 8 Q HN 0.418 nan 8.270 nan 0.000 0.442 9 V N 4.128 124.295 119.914 0.421 0.000 2.357 9 V HA 0.584 4.750 4.120 0.077 0.000 0.284 9 V C -0.963 175.470 176.094 0.566 0.000 1.018 9 V CA -0.617 61.905 62.300 0.370 0.000 0.841 9 V CB -0.018 31.969 31.823 0.273 0.000 0.991 9 V HN 0.696 nan 8.190 nan 0.000 0.437 10 Y N 1.765 122.167 120.300 0.168 0.000 2.689 10 Y HA 0.788 5.383 4.550 0.075 0.000 0.333 10 Y C -0.243 175.679 175.900 0.037 0.000 1.208 10 Y CA -1.533 56.717 58.100 0.249 0.000 1.055 10 Y CB 0.941 39.526 38.460 0.209 0.000 1.304 10 Y HN 0.531 nan 8.280 nan 0.000 0.455 11 S N 0.841 116.667 115.700 0.210 0.000 2.617 11 S HA 0.435 4.951 4.470 0.077 0.000 0.283 11 S C 0.837 175.527 174.600 0.150 0.000 1.189 11 S CA -0.502 57.746 58.200 0.080 0.000 1.036 11 S CB 2.112 65.489 63.200 0.294 0.000 1.014 11 S HN 1.025 nan 8.310 nan 0.000 0.522 12 R N 0.662 121.213 120.500 0.085 0.000 2.081 12 R HA -0.041 4.345 4.340 0.077 0.000 0.235 12 R C 0.174 176.375 176.300 -0.165 0.000 1.131 12 R CA 1.165 57.230 56.100 -0.058 0.000 0.960 12 R CB -0.137 30.082 30.300 -0.136 0.000 0.856 12 R HN 0.788 nan 8.270 nan 0.000 0.436 13 H N -0.657 118.510 119.070 0.162 0.000 2.710 13 H HA 0.350 4.953 4.556 0.077 0.000 0.361 13 H C -2.351 173.074 175.328 0.163 0.000 1.175 13 H CA -2.563 53.565 56.048 0.133 0.000 1.206 13 H CB 1.450 31.273 29.762 0.102 0.000 1.750 13 H HN 0.003 nan 8.280 nan 0.000 0.553 14 P HA 0.008 nan 4.420 nan 0.000 0.265 14 P C -0.720 176.714 177.300 0.223 0.000 1.193 14 P CA 0.044 63.273 63.100 0.215 0.000 0.765 14 P CB 0.392 32.181 31.700 0.148 0.000 0.823 15 A N 3.609 126.591 122.820 0.270 0.000 2.451 15 A HA 0.187 4.553 4.320 0.077 0.000 0.266 15 A C 0.053 177.726 177.584 0.149 0.000 1.119 15 A CA 0.078 52.281 52.037 0.277 0.000 0.786 15 A CB -0.310 18.999 19.000 0.516 0.000 1.061 15 A HN 0.524 nan 8.150 nan 0.000 0.503 16 E N 2.797 123.046 120.200 0.082 0.000 2.218 16 E HA 0.166 4.562 4.350 0.077 0.000 0.263 16 E C -0.915 175.694 176.600 0.014 0.000 0.879 16 E CA -1.024 55.400 56.400 0.041 0.000 0.762 16 E CB 1.189 30.899 29.700 0.017 0.000 1.166 16 E HN 0.698 nan 8.360 nan 0.000 0.415 17 N N 1.428 120.146 118.700 0.030 0.000 2.357 17 N HA -0.013 4.773 4.740 0.077 0.000 0.257 17 N C 1.017 176.520 175.510 -0.012 0.000 1.250 17 N CA 1.449 54.511 53.050 0.020 0.000 0.862 17 N CB 0.903 39.411 38.487 0.036 0.000 1.066 17 N HN 0.938 nan 8.380 nan 0.000 0.468 18 G N 1.254 110.033 108.800 -0.034 0.000 2.159 18 G HA2 -0.289 3.717 3.960 0.077 0.000 0.256 18 G HA3 -0.289 3.717 3.960 0.077 0.000 0.256 18 G C -0.185 174.671 174.900 -0.074 0.000 0.977 18 G CA 0.126 45.198 45.100 -0.046 0.000 0.652 18 G HN 0.568 nan 8.290 nan 0.000 0.531 19 K N 0.901 121.237 120.400 -0.106 0.000 2.376 19 K HA 0.544 4.910 4.320 0.077 0.000 0.257 19 K C 0.107 176.595 176.600 -0.186 0.000 0.939 19 K CA -0.573 55.643 56.287 -0.118 0.000 0.809 19 K CB 1.769 34.218 32.500 -0.086 0.000 1.121 19 K HN 0.117 nan 8.250 nan 0.000 0.425 20 S N 2.492 118.092 115.700 -0.167 0.000 2.593 20 S HA -0.030 4.486 4.470 0.077 0.000 0.300 20 S C 0.134 174.626 174.600 -0.181 0.000 1.267 20 S CA 0.124 58.205 58.200 -0.199 0.000 1.065 20 S CB -0.059 63.058 63.200 -0.138 0.000 0.807 20 S HN 0.609 nan 8.310 nan 0.000 0.499 21 N N 0.261 118.819 118.700 -0.236 0.000 3.439 21 N HA 0.524 5.310 4.740 0.077 0.000 0.313 21 N C -2.011 173.538 175.510 0.064 0.000 1.598 21 N CA -0.626 52.424 53.050 -0.001 0.000 0.830 21 N CB 0.899 39.323 38.487 -0.106 0.000 1.849 21 N HN 0.409 nan 8.380 nan 0.000 0.598 22 F N 0.934 121.048 119.950 0.272 0.000 2.547 22 F HA 0.483 5.057 4.527 0.079 0.000 0.316 22 F C -0.207 175.607 175.800 0.024 0.000 1.121 22 F CA -0.728 57.394 58.000 0.203 0.000 0.911 22 F CB 1.650 40.694 39.000 0.074 0.000 1.179 22 F HN 0.220 nan 8.300 nan 0.000 0.443 23 L N 5.267 126.337 121.223 -0.254 0.000 2.264 23 L HA 0.519 4.905 4.340 0.077 0.000 0.289 23 L C -0.835 175.796 176.870 -0.398 0.000 1.044 23 L CA -0.096 54.240 54.840 -0.839 0.000 0.807 23 L CB 0.230 41.299 42.059 -1.650 0.000 1.192 23 L HN 0.461 nan 8.230 nan 0.000 0.425 24 N N 3.602 122.021 118.700 -0.468 0.000 2.384 24 N HA 0.485 5.271 4.740 0.077 0.000 0.301 24 N C -1.512 173.815 175.510 -0.305 0.000 1.133 24 N CA -0.347 52.467 53.050 -0.394 0.000 0.853 24 N CB 1.989 40.008 38.487 -0.780 0.000 1.241 24 N HN 0.626 nan 8.380 nan 0.000 0.502 25 c N 2.827 121.420 118.600 -0.012 0.000 2.571 25 c HA 0.380 4.996 4.570 0.077 0.000 0.343 25 c C -1.252 173.034 174.090 0.327 0.000 1.082 25 c CA -0.754 55.659 56.329 0.141 0.000 1.339 25 c CB -1.122 41.435 42.510 0.079 0.000 1.893 25 c HN 0.698 nan 8.230 nan 0.000 0.445 26 Y N 6.781 127.253 120.300 0.286 0.000 2.385 26 Y HA 0.581 5.175 4.550 0.074 0.000 0.341 26 Y C 0.001 176.064 175.900 0.272 0.000 0.965 26 Y CA -0.490 57.804 58.100 0.324 0.000 1.180 26 Y CB 1.127 39.822 38.460 0.392 0.000 1.139 26 Y HN 0.664 nan 8.280 nan 0.000 0.502 27 V N 3.716 123.575 119.914 -0.090 0.000 2.472 27 V HA 0.926 5.092 4.120 0.077 0.000 0.290 27 V C -0.387 175.659 176.094 -0.079 0.000 1.037 27 V CA -0.202 62.050 62.300 -0.080 0.000 0.908 27 V CB 0.808 32.574 31.823 -0.094 0.000 0.985 27 V HN 0.838 nan 8.190 nan 0.000 0.454 28 S N 1.661 117.391 115.700 0.050 0.000 2.656 28 S HA 0.816 5.332 4.470 0.077 0.000 0.273 28 S C 0.642 175.392 174.600 0.250 0.000 1.168 28 S CA 0.004 58.288 58.200 0.139 0.000 0.817 28 S CB 1.121 64.262 63.200 -0.099 0.000 1.146 28 S HN 2.610 nan 8.310 nan 0.000 0.475 29 G N 0.350 109.245 108.800 0.159 0.000 2.187 29 G HA2 -0.211 3.795 3.960 0.077 0.000 0.261 29 G HA3 -0.211 3.795 3.960 0.077 0.000 0.261 29 G C -0.184 174.817 174.900 0.168 0.000 1.000 29 G CA 0.852 46.029 45.100 0.128 0.000 0.718 29 G HN 1.646 nan 8.290 nan 0.000 0.519 30 F N -1.227 118.773 119.950 0.084 0.000 2.457 30 F HA 0.923 5.500 4.527 0.084 0.000 0.330 30 F C 0.133 176.108 175.800 0.292 0.000 1.069 30 F CA -1.885 56.136 58.000 0.036 0.000 1.009 30 F CB 1.435 40.289 39.000 -0.242 0.000 1.276 30 F HN 0.215 nan 8.300 nan 0.000 0.492 31 H N 0.644 119.981 119.070 0.444 0.000 3.153 31 H HA 0.268 4.868 4.556 0.073 0.000 0.323 31 H C -3.085 172.539 175.328 0.493 0.000 1.096 31 H CA -1.339 54.981 56.048 0.453 0.000 1.385 31 H CB 2.746 32.630 29.762 0.203 0.000 2.027 31 H HN 0.504 nan 8.280 nan 0.000 0.499 32 P HA 0.021 nan 4.420 nan 0.000 0.282 32 P C 0.728 178.170 177.300 0.236 0.000 1.286 32 P CA 0.025 63.287 63.100 0.268 0.000 0.777 32 P CB 0.807 32.612 31.700 0.175 0.000 1.184 33 S N -2.254 113.331 115.700 -0.192 0.000 2.453 33 S HA -0.072 4.444 4.470 0.077 0.000 0.231 33 S C 0.450 175.065 174.600 0.025 0.000 1.005 33 S CA 0.440 58.414 58.200 -0.377 0.000 0.949 33 S CB -1.097 61.357 63.200 -1.243 0.000 0.774 33 S HN 0.336 nan 8.310 nan 0.000 0.510 34 D N 1.414 121.806 120.400 -0.014 0.000 2.434 34 D HA 0.480 5.166 4.640 0.077 0.000 0.252 34 D C -0.603 175.710 176.300 0.021 0.000 1.185 34 D CA 0.686 54.671 54.000 -0.025 0.000 0.886 34 D CB 0.365 41.128 40.800 -0.063 0.000 1.148 34 D HN 0.435 nan 8.370 nan 0.000 0.483 35 I N 1.366 121.919 120.570 -0.027 0.000 2.775 35 I HA 0.173 4.389 4.170 0.077 0.000 0.295 35 I C -1.403 174.631 176.117 -0.138 0.000 1.287 35 I CA -0.722 60.517 61.300 -0.102 0.000 1.029 35 I CB 1.857 39.649 38.000 -0.346 0.000 1.282 35 I HN 0.185 nan 8.210 nan 0.000 0.426 36 E N 6.946 127.052 120.200 -0.157 0.000 2.092 36 E HA 0.541 4.937 4.350 0.077 0.000 0.271 36 E C -1.943 174.496 176.600 -0.268 0.000 0.919 36 E CA -0.535 55.766 56.400 -0.165 0.000 0.760 36 E CB 1.565 31.200 29.700 -0.108 0.000 1.106 36 E HN 0.416 nan 8.360 nan 0.000 0.408 37 V N 5.001 124.667 119.914 -0.414 0.000 2.483 37 V HA 0.373 4.539 4.120 0.077 0.000 0.297 37 V C -0.594 175.227 176.094 -0.454 0.000 1.027 37 V CA -0.873 61.064 62.300 -0.605 0.000 0.855 37 V CB 1.827 32.848 31.823 -1.336 0.000 0.995 37 V HN 0.709 nan 8.190 nan 0.000 0.424 38 D N 3.677 123.920 120.400 -0.263 0.000 2.575 38 D HA 0.595 5.281 4.640 0.077 0.000 0.236 38 D C -0.809 175.434 176.300 -0.095 0.000 1.075 38 D CA -0.334 53.582 54.000 -0.140 0.000 0.860 38 D CB 2.952 43.701 40.800 -0.085 0.000 1.475 38 D HN 0.314 nan 8.370 nan 0.000 0.474 39 L N 1.984 123.177 121.223 -0.050 0.000 2.295 39 L HA 0.474 4.860 4.340 0.077 0.000 0.285 39 L C -0.328 176.545 176.870 0.006 0.000 1.035 39 L CA -0.644 54.180 54.840 -0.027 0.000 0.806 39 L CB 1.111 43.145 42.059 -0.042 0.000 1.214 39 L HN 0.124 nan 8.230 nan 0.000 0.426 40 L N 3.841 125.083 121.223 0.032 0.000 2.334 40 L HA 0.548 4.934 4.340 0.077 0.000 0.273 40 L C -0.244 176.639 176.870 0.022 0.000 1.013 40 L CA -0.683 54.171 54.840 0.023 0.000 0.816 40 L CB 1.903 43.965 42.059 0.004 0.000 1.278 40 L HN 0.505 nan 8.230 nan 0.000 0.431 41 K N 3.140 123.496 120.400 -0.072 0.000 2.507 41 K HA 0.254 4.620 4.320 0.077 0.000 0.253 41 K C -0.552 175.909 176.600 -0.231 0.000 0.969 41 K CA -0.444 55.658 56.287 -0.308 0.000 0.908 41 K CB 0.528 32.922 32.500 -0.177 0.000 1.127 41 K HN 0.651 nan 8.250 nan 0.000 0.437 42 N N 3.117 121.667 118.700 -0.249 0.000 2.735 42 N HA -0.210 4.577 4.740 0.077 0.000 0.248 42 N C 0.546 176.011 175.510 -0.074 0.000 1.083 42 N CA 1.506 54.476 53.050 -0.133 0.000 0.703 42 N CB -1.244 37.173 38.487 -0.117 0.000 1.005 42 N HN 1.107 nan 8.380 nan 0.000 0.550 43 G N -0.645 108.119 108.800 -0.059 0.000 2.225 43 G HA2 -0.353 3.653 3.960 0.077 0.000 0.254 43 G HA3 -0.353 3.653 3.960 0.077 0.000 0.254 43 G C -0.161 174.721 174.900 -0.029 0.000 0.988 43 G CA 0.687 45.767 45.100 -0.033 0.000 0.625 43 G HN 0.662 nan 8.290 nan 0.000 0.527 44 E N 0.579 120.757 120.200 -0.036 0.000 2.231 44 E HA 0.517 4.913 4.350 0.077 0.000 0.277 44 E C 0.502 177.092 176.600 -0.017 0.000 0.999 44 E CA -0.980 55.405 56.400 -0.024 0.000 0.827 44 E CB 0.580 30.266 29.700 -0.023 0.000 1.101 44 E HN 0.299 nan 8.360 nan 0.000 0.393 45 R N 4.611 125.104 120.500 -0.012 0.000 2.449 45 R HA 0.105 4.491 4.340 0.077 0.000 0.296 45 R C -0.148 176.152 176.300 0.000 0.000 1.047 45 R CA -0.096 55.999 56.100 -0.009 0.000 1.018 45 R CB 0.228 30.520 30.300 -0.012 0.000 0.962 45 R HN 0.535 nan 8.270 nan 0.000 0.428 46 I N 4.843 125.418 120.570 0.008 0.000 2.496 46 I HA -0.054 4.162 4.170 0.077 0.000 0.285 46 I C 1.211 177.333 176.117 0.008 0.000 1.080 46 I CA 0.200 61.511 61.300 0.017 0.000 1.404 46 I CB 1.352 39.370 38.000 0.030 0.000 1.403 46 I HN 0.733 nan 8.210 nan 0.000 0.539 47 E N 4.245 124.449 120.200 0.007 0.000 2.046 47 E HA -0.141 4.255 4.350 0.077 0.000 0.190 47 E C 0.894 177.492 176.600 -0.003 0.000 0.982 47 E CA 0.854 57.256 56.400 0.003 0.000 0.800 47 E CB 0.098 29.800 29.700 0.003 0.000 0.756 47 E HN 0.395 nan 8.360 nan 0.000 0.449 48 K N 1.974 122.369 120.400 -0.009 0.000 2.187 48 K HA 0.156 4.523 4.320 0.077 0.000 0.242 48 K C -1.403 175.169 176.600 -0.047 0.000 1.179 48 K CA -0.105 56.168 56.287 -0.025 0.000 1.097 48 K CB 0.181 32.670 32.500 -0.019 0.000 1.634 48 K HN -0.138 nan 8.250 nan 0.000 0.335 49 V N 3.693 123.578 119.914 -0.048 0.000 2.409 49 V HA 0.249 4.415 4.120 0.077 0.000 0.291 49 V C -0.405 175.591 176.094 -0.163 0.000 1.020 49 V CA -0.840 61.415 62.300 -0.075 0.000 0.848 49 V CB 1.474 33.319 31.823 0.036 0.000 0.990 49 V HN 0.644 nan 8.190 nan 0.000 0.430 50 E N 3.202 123.136 120.200 -0.444 0.000 2.254 50 E HA 0.778 5.174 4.350 0.077 0.000 0.258 50 E C -0.972 175.163 176.600 -0.775 0.000 1.033 50 E CA -0.746 55.271 56.400 -0.639 0.000 0.893 50 E CB 1.486 30.761 29.700 -0.707 0.000 1.204 50 E HN 0.976 nan 8.360 nan 0.000 0.425 51 H N -2.608 116.157 119.070 -0.509 0.000 3.046 51 H HA 0.441 5.042 4.556 0.074 0.000 0.363 51 H C -0.901 174.368 175.328 -0.099 0.000 1.203 51 H CA -1.152 54.622 56.048 -0.458 0.000 1.169 51 H CB 0.454 29.517 29.762 -1.167 0.000 1.851 51 H HN 0.446 nan 8.280 nan 0.000 0.546 52 S N 0.871 116.714 115.700 0.238 0.000 2.587 52 S HA 0.074 4.590 4.470 0.077 0.000 0.260 52 S C -0.245 174.482 174.600 0.211 0.000 1.353 52 S CA -0.486 57.841 58.200 0.212 0.000 0.995 52 S CB 0.295 63.629 63.200 0.225 0.000 0.912 52 S HN 0.669 nan 8.310 nan 0.000 0.568 53 D N 0.977 121.457 120.400 0.133 0.000 2.351 53 D HA 0.190 4.876 4.640 0.077 0.000 0.251 53 D C 0.160 176.493 176.300 0.056 0.000 1.137 53 D CA -0.346 53.713 54.000 0.098 0.000 0.879 53 D CB 0.524 41.358 40.800 0.057 0.000 1.181 53 D HN 0.514 nan 8.370 nan 0.000 0.448 54 L N 2.328 123.572 121.223 0.035 0.000 2.640 54 L HA 0.022 4.408 4.340 0.077 0.000 0.280 54 L C 0.196 177.056 176.870 -0.016 0.000 1.229 54 L CA 1.106 55.943 54.840 -0.006 0.000 0.919 54 L CB 0.091 42.127 42.059 -0.039 0.000 1.168 54 L HN 0.313 nan 8.230 nan 0.000 0.496 55 S N 3.759 119.362 115.700 -0.162 0.000 2.671 55 S HA 0.876 5.392 4.470 0.077 0.000 0.277 55 S C -1.084 173.249 174.600 -0.445 0.000 1.165 55 S CA -0.449 57.529 58.200 -0.370 0.000 0.822 55 S CB 0.859 63.720 63.200 -0.565 0.000 1.150 55 S HN 0.563 nan 8.310 nan 0.000 0.479 56 F N -0.609 119.108 119.950 -0.389 0.000 2.664 56 F HA 0.858 5.413 4.527 0.048 0.000 0.317 56 F C -0.116 175.714 175.800 0.051 0.000 1.108 56 F CA -0.973 56.871 58.000 -0.260 0.000 0.957 56 F CB 0.843 39.627 39.000 -0.360 0.000 1.365 56 F HN 0.411 nan 8.300 nan 0.000 0.475 57 S N -0.005 115.885 115.700 0.316 0.000 2.738 57 S HA 0.326 4.842 4.470 0.077 0.000 0.284 57 S C 0.839 175.441 174.600 0.003 0.000 1.146 57 S CA -0.885 57.420 58.200 0.175 0.000 0.997 57 S CB 1.408 64.697 63.200 0.148 0.000 1.081 57 S HN 0.685 nan 8.310 nan 0.000 0.553 58 K N 1.297 121.640 120.400 -0.094 0.000 2.113 58 K HA -0.168 4.198 4.320 0.077 0.000 0.208 58 K C 1.152 177.514 176.600 -0.397 0.000 1.047 58 K CA 1.728 57.871 56.287 -0.239 0.000 0.928 58 K CB -0.195 32.212 32.500 -0.156 0.000 0.716 58 K HN 0.645 nan 8.250 nan 0.000 0.446 59 D N -1.422 118.849 120.400 -0.216 0.000 2.319 59 D HA -0.126 4.560 4.640 0.077 0.000 0.230 59 D C -0.193 176.086 176.300 -0.034 0.000 1.094 59 D CA 0.028 53.933 54.000 -0.158 0.000 0.856 59 D CB -0.391 40.396 40.800 -0.022 0.000 0.915 59 D HN 0.436 nan 8.370 nan 0.000 0.517 60 W N 0.140 121.417 121.300 -0.037 0.000 1.446 60 W HA -0.299 4.384 4.660 0.038 0.000 0.238 60 W C 0.608 176.913 176.519 -0.358 0.000 0.976 60 W CA 0.543 57.738 57.345 -0.251 0.000 0.404 60 W CB -2.321 26.950 29.460 -0.314 0.000 1.980 60 W HN 0.210 nan 8.180 nan 0.000 1.274 61 S N 1.195 116.903 115.700 0.014 0.000 2.562 61 S HA 0.449 4.965 4.470 0.077 0.000 0.281 61 S C -0.096 174.373 174.600 -0.218 0.000 1.333 61 S CA -0.499 57.660 58.200 -0.068 0.000 1.052 61 S CB 0.557 63.778 63.200 0.036 0.000 0.884 61 S HN 0.072 nan 8.310 nan 0.000 0.506 62 F N 1.982 121.731 119.950 -0.334 0.000 2.406 62 F HA 0.520 5.088 4.527 0.068 0.000 0.327 62 F C 0.312 175.829 175.800 -0.471 0.000 1.153 62 F CA -0.433 57.234 58.000 -0.556 0.000 1.218 62 F CB 0.565 38.939 39.000 -1.045 0.000 1.215 62 F HN 0.764 nan 8.300 nan 0.000 0.570 63 Y N -0.240 120.077 120.300 0.029 0.000 2.482 63 Y HA 0.783 5.381 4.550 0.079 0.000 0.334 63 Y C -2.146 173.879 175.900 0.207 0.000 1.091 63 Y CA -1.955 56.199 58.100 0.090 0.000 1.027 63 Y CB 0.698 39.194 38.460 0.060 0.000 1.306 63 Y HN 0.485 nan 8.280 nan 0.000 0.446 64 L N 4.198 125.675 121.223 0.423 0.000 2.434 64 L HA 0.615 5.001 4.340 0.077 0.000 0.260 64 L C -1.601 175.529 176.870 0.432 0.000 0.983 64 L CA -1.122 53.939 54.840 0.370 0.000 0.820 64 L CB 2.605 44.849 42.059 0.309 0.000 1.361 64 L HN 0.757 nan 8.230 nan 0.000 0.410 65 L N 1.976 123.442 121.223 0.404 0.000 2.298 65 L HA 0.545 4.931 4.340 0.077 0.000 0.284 65 L C -1.436 175.643 176.870 0.348 0.000 1.013 65 L CA 0.042 55.163 54.840 0.469 0.000 0.824 65 L CB 0.848 43.156 42.059 0.414 0.000 1.221 65 L HN 0.278 nan 8.230 nan 0.000 0.418 66 Y N 5.552 126.035 120.300 0.305 0.000 2.342 66 Y HA 0.630 5.227 4.550 0.078 0.000 0.334 66 Y C -0.598 175.422 175.900 0.201 0.000 1.067 66 Y CA -0.091 58.123 58.100 0.189 0.000 1.128 66 Y CB 1.404 39.910 38.460 0.077 0.000 1.200 66 Y HN 0.599 nan 8.280 nan 0.000 0.464 67 Y N -0.820 119.558 120.300 0.131 0.000 2.592 67 Y HA 0.724 5.318 4.550 0.075 0.000 0.334 67 Y C -1.076 174.888 175.900 0.108 0.000 1.136 67 Y CA -1.280 56.866 58.100 0.076 0.000 1.042 67 Y CB 1.630 40.130 38.460 0.067 0.000 1.325 67 Y HN 0.517 nan 8.280 nan 0.000 0.457 68 T N 1.087 115.745 114.554 0.173 0.000 2.894 68 T HA 0.384 4.780 4.350 0.077 0.000 0.309 68 T C -1.614 173.089 174.700 0.004 0.000 1.208 68 T CA -0.820 61.317 62.100 0.062 0.000 1.016 68 T CB 1.361 70.195 68.868 -0.057 0.000 1.192 68 T HN 0.785 nan 8.240 nan 0.000 0.491 69 E N 2.973 123.058 120.200 -0.191 0.000 2.354 69 E HA 0.565 4.961 4.350 0.077 0.000 0.269 69 E C -0.678 175.859 176.600 -0.106 0.000 1.036 69 E CA -0.545 55.529 56.400 -0.542 0.000 0.876 69 E CB 0.779 30.128 29.700 -0.585 0.000 1.009 69 E HN 0.481 nan 8.360 nan 0.000 0.416 70 F N -1.656 118.057 119.950 -0.396 0.000 2.773 70 F HA 0.447 5.020 4.527 0.077 0.000 0.314 70 F C -1.537 174.133 175.800 -0.217 0.000 1.160 70 F CA -1.303 56.536 58.000 -0.269 0.000 0.920 70 F CB 1.230 40.019 39.000 -0.353 0.000 1.323 70 F HN 0.127 nan 8.300 nan 0.000 0.457 71 T N 3.909 118.164 114.554 -0.499 0.000 2.912 71 T HA 0.422 4.818 4.350 0.077 0.000 0.326 71 T C -2.887 171.532 174.700 -0.468 0.000 1.080 71 T CA -1.136 60.656 62.100 -0.514 0.000 1.000 71 T CB 1.002 69.748 68.868 -0.203 0.000 1.008 71 T HN 0.477 nan 8.240 nan 0.000 0.473 72 P HA 0.142 nan 4.420 nan 0.000 0.263 72 P C -0.227 177.109 177.300 0.061 0.000 1.195 72 P CA 0.069 63.086 63.100 -0.138 0.000 0.762 72 P CB 0.722 32.431 31.700 0.014 0.000 0.799 73 T N 1.092 115.766 114.554 0.200 0.000 2.950 73 T HA 0.146 4.542 4.350 0.077 0.000 0.288 73 T C 1.340 176.141 174.700 0.168 0.000 1.035 73 T CA -0.519 61.666 62.100 0.142 0.000 1.028 73 T CB 1.123 70.069 68.868 0.130 0.000 1.109 73 T HN 0.497 nan 8.240 nan 0.000 0.514 74 E N 1.473 121.737 120.200 0.106 0.000 2.274 74 E HA -0.044 4.352 4.350 0.077 0.000 0.194 74 E C 1.689 178.343 176.600 0.089 0.000 0.996 74 E CA 1.051 57.505 56.400 0.090 0.000 0.840 74 E CB 0.105 29.837 29.700 0.054 0.000 0.772 74 E HN 0.523 nan 8.360 nan 0.000 0.491 75 K N 0.459 120.912 120.400 0.089 0.000 2.284 75 K HA 0.015 4.381 4.320 0.077 0.000 0.198 75 K C -0.187 176.459 176.600 0.076 0.000 1.048 75 K CA 0.142 56.469 56.287 0.067 0.000 0.987 75 K CB 0.373 32.900 32.500 0.045 0.000 0.800 75 K HN 0.043 nan 8.250 nan 0.000 0.486 76 D N 2.463 122.936 120.400 0.122 0.000 2.351 76 D HA 0.051 4.737 4.640 0.077 0.000 0.251 76 D C -0.575 175.802 176.300 0.129 0.000 1.137 76 D CA 0.452 54.498 54.000 0.075 0.000 0.879 76 D CB 1.302 42.170 40.800 0.113 0.000 1.181 76 D HN 0.205 nan 8.370 nan 0.000 0.448 77 E N 1.381 121.551 120.200 -0.051 0.000 2.195 77 E HA 0.412 4.808 4.350 0.077 0.000 0.271 77 E C -0.836 175.687 176.600 -0.129 0.000 0.923 77 E CA -0.681 55.758 56.400 0.064 0.000 0.790 77 E CB 1.601 31.327 29.700 0.043 0.000 1.155 77 E HN 0.354 nan 8.360 nan 0.000 0.402 78 Y N 0.134 120.594 120.300 0.267 0.000 2.570 78 Y HA 0.726 5.323 4.550 0.077 0.000 0.345 78 Y C 0.017 176.015 175.900 0.164 0.000 1.014 78 Y CA -0.713 57.484 58.100 0.161 0.000 1.063 78 Y CB 2.351 40.845 38.460 0.057 0.000 1.272 78 Y HN 0.643 nan 8.280 nan 0.000 0.477 79 A N 0.106 123.064 122.820 0.231 0.000 2.564 79 A HA 0.681 5.047 4.320 0.077 0.000 0.291 79 A C -2.026 175.608 177.584 0.082 0.000 1.102 79 A CA -0.725 51.407 52.037 0.158 0.000 0.660 79 A CB 1.156 20.219 19.000 0.106 0.000 1.283 79 A HN 0.841 nan 8.150 nan 0.000 0.430 80 c N 0.731 119.367 118.600 0.059 0.000 2.381 80 c HA 0.786 5.402 4.570 0.077 0.000 0.328 80 c C -0.168 173.913 174.090 -0.015 0.000 1.190 80 c CA -0.457 55.876 56.329 0.006 0.000 1.369 80 c CB 0.142 42.659 42.510 0.011 0.000 2.029 80 c HN 0.876 nan 8.230 nan 0.000 0.448 81 R N 5.014 125.486 120.500 -0.047 0.000 2.255 81 R HA 0.764 5.150 4.340 0.077 0.000 0.326 81 R C -1.399 174.840 176.300 -0.103 0.000 0.986 81 R CA -0.243 55.823 56.100 -0.056 0.000 0.847 81 R CB 1.142 31.414 30.300 -0.046 0.000 1.111 81 R HN 0.662 nan 8.270 nan 0.000 0.452 82 V N 4.058 123.913 119.914 -0.098 0.000 2.680 82 V HA 0.448 4.614 4.120 0.077 0.000 0.309 82 V C -0.528 175.507 176.094 -0.099 0.000 1.052 82 V CA -0.915 61.300 62.300 -0.141 0.000 0.908 82 V CB 2.051 33.778 31.823 -0.159 0.000 1.001 82 V HN 0.886 nan 8.190 nan 0.000 0.431 83 N N 1.314 119.952 118.700 -0.105 0.000 2.260 83 N HA 0.562 5.348 4.740 0.077 0.000 0.293 83 N C -1.674 173.831 175.510 -0.007 0.000 1.058 83 N CA -0.563 52.458 53.050 -0.049 0.000 0.824 83 N CB 1.523 39.979 38.487 -0.051 0.000 1.551 83 N HN 0.926 nan 8.380 nan 0.000 0.475 84 H N 1.449 120.459 119.070 -0.100 0.000 3.014 84 H HA 0.103 4.704 4.556 0.075 0.000 0.337 84 H C 0.602 175.912 175.328 -0.030 0.000 1.320 84 H CA -0.472 55.525 56.048 -0.085 0.000 1.128 84 H CB 1.398 31.087 29.762 -0.122 0.000 1.862 84 H HN 0.346 nan 8.280 nan 0.000 0.536 85 V N 1.040 120.670 119.914 -0.475 0.000 2.828 85 V HA -0.157 4.009 4.120 0.077 0.000 0.260 85 V C 1.612 177.706 176.094 0.000 0.000 1.101 85 V CA 2.396 64.564 62.300 -0.220 0.000 1.123 85 V CB -1.530 30.134 31.823 -0.264 0.000 0.704 85 V HN 0.762 nan 8.190 nan 0.000 0.493 86 T N -1.936 112.759 114.554 0.234 0.000 3.144 86 T HA 0.412 4.808 4.350 0.077 0.000 0.249 86 T C 0.264 175.047 174.700 0.137 0.000 1.089 86 T CA -0.093 62.138 62.100 0.217 0.000 0.989 86 T CB -0.588 68.456 68.868 0.294 0.000 0.992 86 T HN 0.480 nan 8.240 nan 0.000 0.540 87 L N 1.821 123.109 121.223 0.109 0.000 2.349 87 L HA 0.433 4.819 4.340 0.077 0.000 0.278 87 L C 1.425 178.314 176.870 0.031 0.000 0.996 87 L CA -0.857 54.018 54.840 0.059 0.000 0.825 87 L CB 2.069 44.158 42.059 0.049 0.000 1.243 87 L HN 0.128 nan 8.230 nan 0.000 0.412 88 S N 1.777 117.491 115.700 0.022 0.000 2.382 88 S HA -0.130 4.386 4.470 0.077 0.000 0.228 88 S C 0.500 175.103 174.600 0.005 0.000 1.027 88 S CA 0.603 58.811 58.200 0.012 0.000 0.991 88 S CB -0.258 62.949 63.200 0.012 0.000 0.823 88 S HN 0.754 nan 8.310 nan 0.000 0.469 89 Q N 0.183 119.986 119.800 0.005 0.000 2.456 89 Q HA 0.679 5.065 4.340 0.077 0.000 0.283 89 Q C -3.450 172.547 176.000 -0.005 0.000 1.084 89 Q CA -2.771 53.032 55.803 -0.002 0.000 0.801 89 Q CB 0.776 29.513 28.738 -0.001 0.000 1.434 89 Q HN -0.081 nan 8.270 nan 0.000 0.419 90 P HA -0.045 nan 4.420 nan 0.000 0.264 90 P C -1.240 176.051 177.300 -0.015 0.000 1.179 90 P CA 0.070 63.158 63.100 -0.020 0.000 0.763 90 P CB 0.373 32.058 31.700 -0.025 0.000 0.806 91 K N 3.817 124.204 120.400 -0.021 0.000 2.265 91 K HA 0.452 4.818 4.320 0.077 0.000 0.267 91 K C -1.087 175.505 176.600 -0.013 0.000 0.994 91 K CA -0.169 56.111 56.287 -0.012 0.000 0.860 91 K CB 0.031 32.522 32.500 -0.014 0.000 1.099 91 K HN 0.312 nan 8.250 nan 0.000 0.448 92 I N 4.951 125.521 120.570 0.001 0.000 2.362 92 I HA 0.334 4.550 4.170 0.077 0.000 0.289 92 I C -0.863 175.272 176.117 0.030 0.000 0.994 92 I CA -1.286 60.020 61.300 0.010 0.000 1.158 92 I CB 1.925 39.931 38.000 0.011 0.000 1.315 92 I HN 0.243 nan 8.210 nan 0.000 0.451 93 V N 6.676 126.618 119.914 0.045 0.000 2.409 93 V HA 0.326 4.492 4.120 0.077 0.000 0.291 93 V C 0.081 176.241 176.094 0.110 0.000 1.020 93 V CA -0.942 61.403 62.300 0.073 0.000 0.848 93 V CB 1.685 33.558 31.823 0.083 0.000 0.990 93 V HN 0.640 nan 8.190 nan 0.000 0.430 94 K N 3.020 123.489 120.400 0.116 0.000 2.237 94 K HA 0.222 4.588 4.320 0.077 0.000 0.270 94 K C -0.605 176.140 176.600 0.240 0.000 1.015 94 K CA -0.443 55.940 56.287 0.160 0.000 0.949 94 K CB 1.168 33.735 32.500 0.111 0.000 0.976 94 K HN 0.663 nan 8.250 nan 0.000 0.472 95 W N 3.317 124.679 121.300 0.104 0.000 2.287 95 W HA 0.100 4.807 4.660 0.077 0.000 0.313 95 W C -0.637 175.954 176.519 0.121 0.000 1.267 95 W CA -0.138 57.279 57.345 0.120 0.000 1.201 95 W CB 0.547 30.090 29.460 0.138 0.000 1.196 95 W HN 0.432 nan 8.180 nan 0.000 0.536 96 D N 4.941 125.135 120.400 -0.344 0.000 2.620 96 D HA 0.237 4.923 4.640 0.077 0.000 0.252 96 D C 0.898 176.822 176.300 -0.628 0.000 1.207 96 D CA -0.477 53.270 54.000 -0.421 0.000 0.884 96 D CB 1.202 41.919 40.800 -0.138 0.000 1.262 96 D HN 0.576 nan 8.370 nan 0.000 0.552 97 R N 1.876 121.883 120.500 -0.822 0.000 2.371 97 R HA -0.085 4.301 4.340 0.077 0.000 0.226 97 R C -0.035 176.160 176.300 -0.173 0.000 1.132 97 R CA 0.875 56.653 56.100 -0.535 0.000 1.027 97 R CB 0.197 30.253 30.300 -0.405 0.000 0.848 97 R HN 0.431 nan 8.270 nan 0.000 0.479 98 D N -0.451 119.861 120.400 -0.146 0.000 2.501 98 D HA 0.218 4.904 4.640 0.077 0.000 0.226 98 D C 0.304 176.597 176.300 -0.012 0.000 1.198 98 D CA 0.286 54.255 54.000 -0.052 0.000 0.830 98 D CB 0.558 41.326 40.800 -0.053 0.000 1.014 98 D HN 0.120 nan 8.370 nan 0.000 0.496 99 M N 0.000 119.610 119.600 0.017 0.000 2.572 99 M HA 0.000 4.526 4.480 0.077 0.000 0.227 99 M CA 0.000 55.332 55.300 0.053 0.000 0.988 99 M CB 0.000 32.630 32.600 0.050 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411