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 3bw9_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 0.000 176.311 176.300 0.018 0.000 1.140 0 M CA 0.000 55.306 55.300 0.010 0.000 0.988 0 M CB 0.000 32.614 32.600 0.022 0.000 1.302 1 I N 1.002 121.584 120.570 0.021 0.000 6.907 1 I HA -0.257 3.913 4.170 0.001 0.000 0.126 1 I C -0.389 175.754 176.117 0.043 0.000 1.831 1 I CA 1.161 62.469 61.300 0.014 0.000 2.040 1 I CB -1.172 36.814 38.000 -0.023 0.000 3.562 1 I HN 0.680 nan 8.210 nan 0.000 0.170 2 Q N 4.156 124.009 119.800 0.088 0.000 2.399 2 Q HA 0.818 5.158 4.340 0.001 0.000 0.276 2 Q C -0.240 175.870 176.000 0.182 0.000 1.098 2 Q CA -1.130 54.775 55.803 0.171 0.000 0.827 2 Q CB 2.856 31.698 28.738 0.173 0.000 1.386 2 Q HN 0.382 nan 8.270 nan 0.000 0.443 3 R N 0.422 121.082 120.500 0.267 0.000 2.621 3 R HA 0.449 4.789 4.340 0.001 0.000 0.292 3 R C -0.726 175.705 176.300 0.218 0.000 0.969 3 R CA -0.665 55.562 56.100 0.211 0.000 0.887 3 R CB 2.089 32.501 30.300 0.187 0.000 1.180 3 R HN 0.418 nan 8.270 nan 0.000 0.450 4 T N 3.640 118.279 114.554 0.142 0.000 2.889 4 T HA 0.323 4.674 4.350 0.001 0.000 0.291 4 T C -2.214 172.506 174.700 0.033 0.000 0.995 4 T CA -2.019 60.128 62.100 0.078 0.000 1.092 4 T CB 0.837 69.757 68.868 0.087 0.000 0.954 4 T HN 0.324 nan 8.240 nan 0.000 0.506 5 P HA 0.198 nan 4.420 nan 0.000 0.271 5 P C -0.754 176.565 177.300 0.032 0.000 1.216 5 P CA -0.242 62.858 63.100 0.000 0.000 0.776 5 P CB 0.546 32.098 31.700 -0.247 0.000 0.881 6 K N 2.617 123.064 120.400 0.078 0.000 2.154 6 K HA 0.539 4.859 4.320 0.001 0.000 0.264 6 K C 0.076 176.711 176.600 0.059 0.000 1.008 6 K CA -0.439 55.888 56.287 0.067 0.000 0.937 6 K CB 0.571 33.119 32.500 0.081 0.000 1.002 6 K HN 0.437 nan 8.250 nan 0.000 0.469 7 I N 1.967 122.583 120.570 0.077 0.000 2.534 7 I HA 0.194 4.364 4.170 0.001 0.000 0.288 7 I C -0.845 175.370 176.117 0.164 0.000 1.077 7 I CA -0.702 60.657 61.300 0.097 0.000 1.051 7 I CB 2.053 40.086 38.000 0.055 0.000 1.234 7 I HN 0.434 nan 8.210 nan 0.000 0.425 8 Q N 4.756 124.716 119.800 0.266 0.000 2.347 8 Q HA 0.645 4.986 4.340 0.001 0.000 0.271 8 Q C -1.433 174.851 176.000 0.474 0.000 1.064 8 Q CA -0.767 55.249 55.803 0.354 0.000 0.800 8 Q CB 3.823 32.770 28.738 0.347 0.000 1.304 8 Q HN 0.478 nan 8.270 nan 0.000 0.438 9 V N 4.345 124.522 119.914 0.439 0.000 2.487 9 V HA 0.796 4.917 4.120 0.001 0.000 0.298 9 V C -1.902 174.515 176.094 0.539 0.000 1.028 9 V CA -0.225 62.276 62.300 0.335 0.000 0.860 9 V CB 1.067 33.026 31.823 0.227 0.000 0.991 9 V HN 0.787 nan 8.190 nan 0.000 0.427 10 Y N 2.358 122.776 120.300 0.197 0.000 2.779 10 Y HA 0.790 5.340 4.550 0.001 0.000 0.340 10 Y C -0.635 175.298 175.900 0.056 0.000 1.252 10 Y CA -0.672 57.605 58.100 0.294 0.000 1.072 10 Y CB 0.702 39.293 38.460 0.219 0.000 1.343 10 Y HN 0.679 nan 8.280 nan 0.000 0.450 11 S N 0.685 116.576 115.700 0.318 0.000 2.593 11 S HA 0.476 4.946 4.470 0.001 0.000 0.297 11 S C 0.677 175.385 174.600 0.180 0.000 1.112 11 S CA -0.601 57.672 58.200 0.122 0.000 1.043 11 S CB 2.324 65.722 63.200 0.330 0.000 1.054 11 S HN 1.019 nan 8.310 nan 0.000 0.516 12 R N 0.578 121.106 120.500 0.047 0.000 2.073 12 R HA -0.060 4.280 4.340 0.001 0.000 0.234 12 R C 0.032 176.218 176.300 -0.191 0.000 1.134 12 R CA 1.259 57.285 56.100 -0.123 0.000 0.952 12 R CB -0.159 29.956 30.300 -0.308 0.000 0.850 12 R HN 0.763 nan 8.270 nan 0.000 0.433 13 H N -0.452 118.731 119.070 0.187 0.000 2.616 13 H HA 0.357 4.913 4.556 0.000 0.000 0.353 13 H C -2.313 173.119 175.328 0.173 0.000 1.170 13 H CA -2.950 53.188 56.048 0.150 0.000 1.212 13 H CB 1.215 31.052 29.762 0.126 0.000 1.653 13 H HN 0.041 nan 8.280 nan 0.000 0.537 14 P HA 0.010 nan 4.420 nan 0.000 0.264 14 P C -0.607 176.828 177.300 0.226 0.000 1.183 14 P CA 0.060 63.291 63.100 0.219 0.000 0.763 14 P CB 0.375 32.164 31.700 0.149 0.000 0.807 15 A N 3.496 126.477 122.820 0.268 0.000 2.409 15 A HA 0.233 4.553 4.320 0.001 0.000 0.267 15 A C 0.036 177.713 177.584 0.154 0.000 1.127 15 A CA -0.012 52.194 52.037 0.281 0.000 0.795 15 A CB -0.175 19.136 19.000 0.519 0.000 1.061 15 A HN 0.543 nan 8.150 nan 0.000 0.502 16 E N 2.621 122.872 120.200 0.084 0.000 2.244 16 E HA 0.162 4.513 4.350 0.001 0.000 0.260 16 E C -1.043 175.563 176.600 0.009 0.000 0.884 16 E CA -1.016 55.410 56.400 0.043 0.000 0.777 16 E CB 1.159 30.873 29.700 0.022 0.000 1.197 16 E HN 0.702 nan 8.360 nan 0.000 0.416 17 N N 1.475 120.191 118.700 0.026 0.000 2.294 17 N HA -0.016 4.724 4.740 0.001 0.000 0.263 17 N C 1.106 176.606 175.510 -0.017 0.000 1.281 17 N CA 1.524 54.582 53.050 0.012 0.000 0.846 17 N CB 0.817 39.324 38.487 0.033 0.000 1.061 17 N HN 0.944 nan 8.380 nan 0.000 0.478 18 G N 0.994 109.769 108.800 -0.042 0.000 2.176 18 G HA2 -0.316 3.645 3.960 0.001 0.000 0.253 18 G HA3 -0.316 3.645 3.960 0.001 0.000 0.253 18 G C 0.205 175.064 174.900 -0.068 0.000 0.979 18 G CA 0.531 45.604 45.100 -0.046 0.000 0.641 18 G HN 0.664 nan 8.290 nan 0.000 0.530 19 K N 1.162 121.509 120.400 -0.088 0.000 2.265 19 K HA 0.598 4.919 4.320 0.001 0.000 0.267 19 K C 0.634 177.138 176.600 -0.160 0.000 0.994 19 K CA 0.003 56.233 56.287 -0.096 0.000 0.860 19 K CB 1.046 33.509 32.500 -0.062 0.000 1.099 19 K HN 0.150 nan 8.250 nan 0.000 0.448 20 S N 3.283 118.894 115.700 -0.148 0.000 2.563 20 S HA 0.071 4.541 4.470 0.001 0.000 0.284 20 S C -0.257 174.246 174.600 -0.162 0.000 1.331 20 S CA -0.040 58.043 58.200 -0.196 0.000 1.047 20 S CB 0.238 63.346 63.200 -0.153 0.000 0.859 20 S HN 0.840 nan 8.310 nan 0.000 0.514 21 N N 1.408 119.975 118.700 -0.223 0.000 3.449 21 N HA 0.487 5.227 4.740 0.001 0.000 0.312 21 N C -2.133 173.323 175.510 -0.090 0.000 1.582 21 N CA -0.567 52.485 53.050 0.004 0.000 0.850 21 N CB 0.541 39.012 38.487 -0.027 0.000 1.822 21 N HN 0.526 nan 8.380 nan 0.000 0.577 22 F N 0.771 120.861 119.950 0.234 0.000 2.547 22 F HA 0.502 5.030 4.527 0.001 0.000 0.316 22 F C -0.299 175.405 175.800 -0.161 0.000 1.121 22 F CA -0.762 57.296 58.000 0.096 0.000 0.911 22 F CB 1.714 40.704 39.000 -0.015 0.000 1.179 22 F HN 0.230 nan 8.300 nan 0.000 0.443 23 L N 4.932 125.910 121.223 -0.408 0.000 2.264 23 L HA 0.530 4.870 4.340 0.001 0.000 0.289 23 L C -0.924 175.659 176.870 -0.478 0.000 1.044 23 L CA -0.191 54.050 54.840 -0.999 0.000 0.807 23 L CB 0.295 41.393 42.059 -1.602 0.000 1.192 23 L HN 0.445 nan 8.230 nan 0.000 0.425 24 N N 3.748 122.116 118.700 -0.554 0.000 2.362 24 N HA 0.420 5.161 4.740 0.001 0.000 0.298 24 N C -1.413 173.852 175.510 -0.407 0.000 1.048 24 N CA -0.313 52.445 53.050 -0.486 0.000 0.858 24 N CB 1.877 39.788 38.487 -0.961 0.000 1.218 24 N HN 0.635 nan 8.380 nan 0.000 0.488 25 c N 3.637 122.189 118.600 -0.081 0.000 2.346 25 c HA 0.440 5.011 4.570 0.001 0.000 0.326 25 c C -1.048 173.218 174.090 0.293 0.000 1.224 25 c CA -0.762 55.612 56.329 0.075 0.000 1.408 25 c CB -1.126 41.410 42.510 0.044 0.000 2.089 25 c HN 0.678 nan 8.230 nan 0.000 0.456 26 Y N 6.805 127.259 120.300 0.257 0.000 2.353 26 Y HA 0.581 5.131 4.550 0.001 0.000 0.340 26 Y C -0.067 176.007 175.900 0.289 0.000 0.972 26 Y CA -0.574 57.724 58.100 0.331 0.000 1.157 26 Y CB 1.186 39.901 38.460 0.426 0.000 1.157 26 Y HN 0.678 nan 8.280 nan 0.000 0.495 27 V N 3.544 123.442 119.914 -0.025 0.000 2.483 27 V HA 0.944 5.065 4.120 0.001 0.000 0.295 27 V C -0.449 175.636 176.094 -0.015 0.000 1.035 27 V CA -0.288 61.998 62.300 -0.023 0.000 0.896 27 V CB 0.923 32.726 31.823 -0.033 0.000 0.986 27 V HN 0.839 nan 8.190 nan 0.000 0.447 28 S N 1.516 117.266 115.700 0.083 0.000 2.625 28 S HA 0.830 5.300 4.470 0.001 0.000 0.271 28 S C 0.589 175.314 174.600 0.208 0.000 1.161 28 S CA 0.050 58.308 58.200 0.097 0.000 0.820 28 S CB 1.162 64.247 63.200 -0.193 0.000 1.137 28 S HN 2.643 nan 8.310 nan 0.000 0.470 29 G N 0.287 109.141 108.800 0.091 0.000 2.153 29 G HA2 -0.191 3.769 3.960 0.001 0.000 0.252 29 G HA3 -0.191 3.769 3.960 0.001 0.000 0.252 29 G C -0.205 174.777 174.900 0.136 0.000 0.994 29 G CA 0.650 45.803 45.100 0.088 0.000 0.698 29 G HN 1.701 nan 8.290 nan 0.000 0.521 30 F N -0.814 119.181 119.950 0.074 0.000 2.440 30 F HA 0.910 5.438 4.527 0.001 0.000 0.328 30 F C 0.043 176.009 175.800 0.276 0.000 1.070 30 F CA -1.736 56.281 58.000 0.028 0.000 1.011 30 F CB 1.537 40.366 39.000 -0.285 0.000 1.226 30 F HN 0.184 nan 8.300 nan 0.000 0.491 31 H N 1.679 121.005 119.070 0.427 0.000 3.151 31 H HA 0.297 4.854 4.556 0.001 0.000 0.333 31 H C -3.078 172.538 175.328 0.481 0.000 1.093 31 H CA -1.422 54.899 56.048 0.455 0.000 1.342 31 H CB 3.009 32.907 29.762 0.227 0.000 1.983 31 H HN 0.495 nan 8.280 nan 0.000 0.503 32 P HA 0.054 nan 4.420 nan 0.000 0.293 32 P C 0.632 178.069 177.300 0.228 0.000 1.298 32 P CA -0.107 63.117 63.100 0.206 0.000 0.757 32 P CB 0.932 32.712 31.700 0.132 0.000 1.262 33 S N -2.632 112.934 115.700 -0.223 0.000 2.470 33 S HA -0.001 4.469 4.470 0.001 0.000 0.225 33 S C 0.518 175.126 174.600 0.013 0.000 1.006 33 S CA 0.218 58.147 58.200 -0.451 0.000 0.934 33 S CB -0.865 61.545 63.200 -1.316 0.000 0.778 33 S HN 0.300 nan 8.310 nan 0.000 0.517 34 D N 1.617 122.008 120.400 -0.015 0.000 2.458 34 D HA 0.494 5.135 4.640 0.001 0.000 0.243 34 D C -0.492 175.830 176.300 0.037 0.000 1.146 34 D CA 0.532 54.519 54.000 -0.021 0.000 0.877 34 D CB 0.721 41.482 40.800 -0.065 0.000 1.176 34 D HN 0.406 nan 8.370 nan 0.000 0.461 35 I N 0.889 121.443 120.570 -0.026 0.000 2.842 35 I HA 0.151 4.321 4.170 0.001 0.000 0.297 35 I C -1.386 174.653 176.117 -0.129 0.000 1.380 35 I CA -0.598 60.642 61.300 -0.100 0.000 1.018 35 I CB 1.734 39.512 38.000 -0.370 0.000 1.311 35 I HN 0.154 nan 8.210 nan 0.000 0.439 36 E N 6.150 126.253 120.200 -0.161 0.000 2.165 36 E HA 0.551 4.901 4.350 0.001 0.000 0.266 36 E C -1.283 175.149 176.600 -0.280 0.000 0.889 36 E CA -0.676 55.618 56.400 -0.177 0.000 0.756 36 E CB 2.706 32.335 29.700 -0.118 0.000 1.131 36 E HN 0.384 nan 8.360 nan 0.000 0.411 37 V N 0.284 119.930 119.914 -0.446 0.000 2.789 37 V HA 0.643 4.764 4.120 0.001 0.000 0.311 37 V C -1.368 174.471 176.094 -0.424 0.000 1.073 37 V CA -0.629 61.342 62.300 -0.549 0.000 0.921 37 V CB 2.282 33.520 31.823 -0.974 0.000 1.009 37 V HN 0.531 nan 8.190 nan 0.000 0.426 38 D N 4.008 124.251 120.400 -0.262 0.000 2.738 38 D HA 0.558 5.199 4.640 0.001 0.000 0.237 38 D C -0.857 175.377 176.300 -0.111 0.000 1.123 38 D CA -0.201 53.710 54.000 -0.148 0.000 0.856 38 D CB 2.667 43.412 40.800 -0.091 0.000 1.552 38 D HN 0.640 nan 8.370 nan 0.000 0.480 39 L N 1.583 122.768 121.223 -0.064 0.000 2.307 39 L HA 0.500 4.841 4.340 0.001 0.000 0.282 39 L C -0.205 176.670 176.870 0.009 0.000 1.051 39 L CA -0.693 54.128 54.840 -0.031 0.000 0.804 39 L CB 1.008 43.041 42.059 -0.044 0.000 1.197 39 L HN 0.113 nan 8.230 nan 0.000 0.431 40 L N 3.284 124.530 121.223 0.039 0.000 2.334 40 L HA 0.560 4.900 4.340 0.001 0.000 0.273 40 L C -0.314 176.593 176.870 0.062 0.000 1.013 40 L CA -0.698 54.165 54.840 0.038 0.000 0.816 40 L CB 1.999 44.065 42.059 0.013 0.000 1.278 40 L HN 0.511 nan 8.230 nan 0.000 0.431 41 K N 2.887 123.278 120.400 -0.014 0.000 2.425 41 K HA 0.274 4.594 4.320 0.001 0.000 0.259 41 K C -0.541 175.950 176.600 -0.180 0.000 0.978 41 K CA -0.479 55.681 56.287 -0.212 0.000 0.883 41 K CB 0.596 33.044 32.500 -0.085 0.000 1.110 41 K HN 0.647 nan 8.250 nan 0.000 0.436 42 N N 3.440 122.006 118.700 -0.223 0.000 2.714 42 N HA -0.220 4.520 4.740 0.001 0.000 0.253 42 N C 0.550 176.022 175.510 -0.062 0.000 1.024 42 N CA 1.421 54.400 53.050 -0.118 0.000 0.726 42 N CB -1.229 37.196 38.487 -0.103 0.000 0.908 42 N HN 1.122 nan 8.380 nan 0.000 0.542 43 G N -1.027 107.746 108.800 -0.046 0.000 2.245 43 G HA2 -0.345 3.615 3.960 0.001 0.000 0.264 43 G HA3 -0.345 3.615 3.960 0.001 0.000 0.264 43 G C -0.087 174.801 174.900 -0.020 0.000 0.985 43 G CA 0.871 45.957 45.100 -0.023 0.000 0.625 43 G HN 0.593 nan 8.290 nan 0.000 0.536 44 E N 0.466 120.652 120.200 -0.024 0.000 2.231 44 E HA 0.465 4.816 4.350 0.001 0.000 0.277 44 E C 0.590 177.186 176.600 -0.006 0.000 0.999 44 E CA -0.906 55.485 56.400 -0.015 0.000 0.827 44 E CB 0.760 30.452 29.700 -0.014 0.000 1.101 44 E HN 0.581 nan 8.360 nan 0.000 0.393 45 R N 2.583 123.080 120.500 -0.005 0.000 2.347 45 R HA 0.239 4.579 4.340 0.001 0.000 0.304 45 R C -0.438 175.867 176.300 0.008 0.000 1.072 45 R CA -0.310 55.788 56.100 -0.002 0.000 0.980 45 R CB 0.063 30.356 30.300 -0.010 0.000 0.986 45 R HN 0.411 nan 8.270 nan 0.000 0.448 46 I N 2.749 123.330 120.570 0.018 0.000 2.533 46 I HA -0.045 4.125 4.170 0.001 0.000 0.284 46 I C 0.895 177.021 176.117 0.016 0.000 1.109 46 I CA 0.446 61.763 61.300 0.029 0.000 1.412 46 I CB 0.848 38.874 38.000 0.044 0.000 1.396 46 I HN 0.787 nan 8.210 nan 0.000 0.543 47 E N 8.045 128.255 120.200 0.016 0.000 2.698 47 E HA 0.233 4.583 4.350 0.001 0.000 0.242 47 E C -0.855 175.751 176.600 0.009 0.000 1.243 47 E CA -0.180 56.227 56.400 0.011 0.000 1.483 47 E CB 0.132 29.837 29.700 0.010 0.000 1.495 47 E HN 0.529 nan 8.360 nan 0.000 0.440 48 K N 1.015 121.418 120.400 0.005 0.000 2.938 48 K HA 0.148 4.469 4.320 0.001 0.000 0.222 48 K C -1.567 175.019 176.600 -0.022 0.000 1.423 48 K CA -0.195 56.089 56.287 -0.005 0.000 0.796 48 K CB 1.125 33.626 32.500 0.002 0.000 1.293 48 K HN -0.003 nan 8.250 nan 0.000 0.501 49 V N 1.266 121.166 119.914 -0.024 0.000 2.495 49 V HA 0.374 4.494 4.120 0.001 0.000 0.298 49 V C 0.180 176.198 176.094 -0.127 0.000 1.031 49 V CA -0.833 61.434 62.300 -0.054 0.000 0.871 49 V CB 1.913 33.758 31.823 0.037 0.000 0.988 49 V HN 0.302 nan 8.190 nan 0.000 0.432 50 E N 3.686 123.645 120.200 -0.402 0.000 2.254 50 E HA 0.545 4.895 4.350 0.001 0.000 0.261 50 E C -0.740 175.470 176.600 -0.650 0.000 1.051 50 E CA -0.392 55.639 56.400 -0.616 0.000 0.902 50 E CB 1.752 30.926 29.700 -0.876 0.000 1.168 50 E HN 0.930 nan 8.360 nan 0.000 0.423 51 H N -2.794 115.991 119.070 -0.475 0.000 3.016 51 H HA 0.390 4.947 4.556 0.001 0.000 0.362 51 H C -0.510 174.742 175.328 -0.126 0.000 1.233 51 H CA -0.828 54.938 56.048 -0.469 0.000 1.124 51 H CB 0.879 29.975 29.762 -1.110 0.000 1.850 51 H HN 0.446 nan 8.280 nan 0.000 0.549 52 S N 0.983 116.766 115.700 0.138 0.000 2.608 52 S HA 0.073 4.543 4.470 0.001 0.000 0.261 52 S C -0.163 174.523 174.600 0.142 0.000 1.314 52 S CA -0.709 57.575 58.200 0.140 0.000 0.992 52 S CB 0.568 63.875 63.200 0.178 0.000 0.935 52 S HN 0.585 nan 8.310 nan 0.000 0.564 53 D N 0.818 121.268 120.400 0.082 0.000 2.350 53 D HA 0.202 4.843 4.640 0.001 0.000 0.249 53 D C 0.054 176.367 176.300 0.022 0.000 1.119 53 D CA -0.371 53.665 54.000 0.061 0.000 0.886 53 D CB 0.574 41.391 40.800 0.029 0.000 1.195 53 D HN 0.480 nan 8.370 nan 0.000 0.437 54 L N 2.016 123.251 121.223 0.020 0.000 2.559 54 L HA 0.078 4.419 4.340 0.001 0.000 0.274 54 L C 0.177 177.026 176.870 -0.035 0.000 1.205 54 L CA 1.059 55.894 54.840 -0.009 0.000 0.907 54 L CB 0.135 42.189 42.059 -0.010 0.000 1.153 54 L HN 0.276 nan 8.230 nan 0.000 0.490 55 S N 3.781 119.360 115.700 -0.202 0.000 2.720 55 S HA 0.868 5.339 4.470 0.001 0.000 0.287 55 S C -1.170 173.208 174.600 -0.370 0.000 1.168 55 S CA -0.471 57.528 58.200 -0.334 0.000 0.832 55 S CB 0.914 63.827 63.200 -0.478 0.000 1.166 55 S HN 0.532 nan 8.310 nan 0.000 0.493 56 F N -0.542 119.244 119.950 -0.273 0.000 2.626 56 F HA 0.833 5.361 4.527 0.001 0.000 0.311 56 F C -0.193 175.640 175.800 0.056 0.000 1.088 56 F CA -0.911 56.973 58.000 -0.194 0.000 0.949 56 F CB 0.931 39.700 39.000 -0.384 0.000 1.322 56 F HN 0.385 nan 8.300 nan 0.000 0.461 57 S N 0.594 116.471 115.700 0.296 0.000 2.686 57 S HA 0.298 4.768 4.470 0.001 0.000 0.270 57 S C 0.908 175.484 174.600 -0.041 0.000 1.194 57 S CA -0.917 57.362 58.200 0.131 0.000 0.990 57 S CB 1.204 64.459 63.200 0.092 0.000 1.029 57 S HN 0.699 nan 8.310 nan 0.000 0.560 58 K N 0.907 121.219 120.400 -0.146 0.000 2.147 58 K HA -0.136 4.184 4.320 0.001 0.000 0.205 58 K C 0.849 177.148 176.600 -0.502 0.000 1.049 58 K CA 1.534 57.630 56.287 -0.318 0.000 0.936 58 K CB -0.318 32.056 32.500 -0.210 0.000 0.722 58 K HN 0.637 nan 8.250 nan 0.000 0.446 59 D N -1.347 118.881 120.400 -0.287 0.000 2.324 59 D HA -0.126 4.514 4.640 0.001 0.000 0.235 59 D C -0.182 176.047 176.300 -0.118 0.000 1.095 59 D CA -0.071 53.800 54.000 -0.214 0.000 0.871 59 D CB -0.510 40.259 40.800 -0.052 0.000 0.906 59 D HN 0.372 nan 8.370 nan 0.000 0.522 60 W N -0.114 121.153 121.300 -0.056 0.000 1.828 60 W HA -0.288 4.372 4.660 0.000 0.000 0.253 60 W C 0.315 176.620 176.519 -0.357 0.000 1.019 60 W CA 0.465 57.655 57.345 -0.258 0.000 0.447 60 W CB -2.518 26.747 29.460 -0.325 0.000 2.033 60 W HN 0.203 nan 8.180 nan 0.000 1.268 61 S N 0.492 116.170 115.700 -0.037 0.000 2.580 61 S HA 0.637 5.108 4.470 0.001 0.000 0.274 61 S C -0.201 174.219 174.600 -0.300 0.000 1.329 61 S CA -0.670 57.459 58.200 -0.118 0.000 1.036 61 S CB 1.011 64.209 63.200 -0.002 0.000 0.919 61 S HN 0.053 nan 8.310 nan 0.000 0.515 62 F N 1.581 121.303 119.950 -0.381 0.000 2.370 62 F HA 0.577 5.104 4.527 0.000 0.000 0.324 62 F C 0.220 175.649 175.800 -0.619 0.000 1.116 62 F CA -0.577 57.068 58.000 -0.591 0.000 1.123 62 F CB 0.844 39.261 39.000 -0.970 0.000 1.238 62 F HN 0.764 nan 8.300 nan 0.000 0.536 63 Y N -0.467 119.785 120.300 -0.079 0.000 2.571 63 Y HA 0.843 5.394 4.550 0.001 0.000 0.341 63 Y C -2.051 173.965 175.900 0.195 0.000 1.076 63 Y CA -1.876 56.235 58.100 0.020 0.000 1.029 63 Y CB 1.232 39.688 38.460 -0.007 0.000 1.308 63 Y HN 0.465 nan 8.280 nan 0.000 0.461 64 L N 3.392 124.859 121.223 0.407 0.000 2.505 64 L HA 0.503 4.844 4.340 0.001 0.000 0.259 64 L C -1.763 175.376 176.870 0.448 0.000 0.952 64 L CA -1.046 54.009 54.840 0.358 0.000 0.840 64 L CB 2.628 44.875 42.059 0.314 0.000 1.358 64 L HN 0.750 nan 8.230 nan 0.000 0.409 65 L N 2.154 123.627 121.223 0.417 0.000 2.305 65 L HA 0.555 4.895 4.340 0.001 0.000 0.284 65 L C -1.396 175.674 176.870 0.332 0.000 1.013 65 L CA 0.047 55.170 54.840 0.472 0.000 0.819 65 L CB 0.984 43.285 42.059 0.403 0.000 1.227 65 L HN 0.264 nan 8.230 nan 0.000 0.417 66 Y N 5.514 125.981 120.300 0.278 0.000 2.342 66 Y HA 0.621 5.172 4.550 0.002 0.000 0.334 66 Y C -0.573 175.430 175.900 0.171 0.000 1.067 66 Y CA -0.099 58.103 58.100 0.169 0.000 1.128 66 Y CB 1.378 39.875 38.460 0.061 0.000 1.200 66 Y HN 0.604 nan 8.280 nan 0.000 0.464 67 Y N -0.874 119.493 120.300 0.113 0.000 2.609 67 Y HA 0.786 5.336 4.550 0.000 0.000 0.336 67 Y C -0.942 175.000 175.900 0.069 0.000 1.129 67 Y CA -1.346 56.772 58.100 0.031 0.000 1.040 67 Y CB 1.786 40.244 38.460 -0.004 0.000 1.310 67 Y HN 0.526 nan 8.280 nan 0.000 0.460 68 T N 0.960 115.613 114.554 0.165 0.000 2.889 68 T HA 0.395 4.746 4.350 0.001 0.000 0.315 68 T C -1.565 173.197 174.700 0.103 0.000 1.291 68 T CA -0.691 61.476 62.100 0.112 0.000 1.028 68 T CB 1.224 70.080 68.868 -0.020 0.000 1.235 68 T HN 1.010 nan 8.240 nan 0.000 0.491 69 E N 3.169 123.353 120.200 -0.028 0.000 2.392 69 E HA 0.514 4.864 4.350 0.001 0.000 0.264 69 E C -0.621 175.930 176.600 -0.083 0.000 1.024 69 E CA -0.316 55.859 56.400 -0.374 0.000 0.903 69 E CB 0.269 29.709 29.700 -0.432 0.000 0.963 69 E HN 0.498 nan 8.360 nan 0.000 0.432 70 F N -0.409 119.300 119.950 -0.401 0.000 2.693 70 F HA 0.572 5.099 4.527 0.000 0.000 0.309 70 F C -1.522 174.111 175.800 -0.279 0.000 1.129 70 F CA -1.394 56.409 58.000 -0.328 0.000 0.948 70 F CB 1.309 39.997 39.000 -0.520 0.000 1.315 70 F HN 0.283 nan 8.300 nan 0.000 0.447 71 T N 4.798 119.098 114.554 -0.423 0.000 2.842 71 T HA 0.467 4.817 4.350 0.001 0.000 0.308 71 T C -2.761 171.652 174.700 -0.479 0.000 1.041 71 T CA -1.125 60.689 62.100 -0.478 0.000 0.964 71 T CB 1.160 69.910 68.868 -0.197 0.000 0.972 71 T HN 0.454 nan 8.240 nan 0.000 0.460 72 P HA 0.288 nan 4.420 nan 0.000 0.269 72 P C -0.164 177.140 177.300 0.008 0.000 1.215 72 P CA -0.142 62.802 63.100 -0.261 0.000 0.780 72 P CB 0.727 32.320 31.700 -0.179 0.000 0.898 73 T N -3.221 111.436 114.554 0.172 0.000 2.778 73 T HA 0.235 4.586 4.350 0.001 0.000 0.293 73 T C 0.939 175.725 174.700 0.143 0.000 1.144 73 T CA -0.631 61.539 62.100 0.117 0.000 1.010 73 T CB 1.452 70.375 68.868 0.093 0.000 1.325 73 T HN 0.410 nan 8.240 nan 0.000 0.515 74 E N 0.177 120.431 120.200 0.089 0.000 2.106 74 E HA -0.077 4.274 4.350 0.001 0.000 0.192 74 E C 1.632 178.279 176.600 0.078 0.000 0.984 74 E CA 1.015 57.459 56.400 0.073 0.000 0.806 74 E CB 0.037 29.764 29.700 0.044 0.000 0.750 74 E HN 0.577 nan 8.360 nan 0.000 0.458 75 K N 0.078 120.523 120.400 0.074 0.000 2.214 75 K HA 0.041 4.361 4.320 0.001 0.000 0.201 75 K C 0.067 176.699 176.600 0.053 0.000 1.049 75 K CA -0.024 56.294 56.287 0.053 0.000 0.978 75 K CB 0.293 32.811 32.500 0.031 0.000 0.842 75 K HN 0.051 nan 8.250 nan 0.000 0.474 76 D N 3.055 123.495 120.400 0.067 0.000 2.533 76 D HA -0.030 4.610 4.640 0.001 0.000 0.236 76 D C -0.341 175.954 176.300 -0.009 0.000 1.137 76 D CA 0.949 54.940 54.000 -0.015 0.000 0.867 76 D CB 0.633 41.440 40.800 0.011 0.000 1.170 76 D HN 0.125 nan 8.370 nan 0.000 0.474 77 E N 1.356 121.469 120.200 -0.145 0.000 2.204 77 E HA 0.381 4.732 4.350 0.001 0.000 0.276 77 E C -0.780 175.684 176.600 -0.226 0.000 0.974 77 E CA -0.624 55.758 56.400 -0.031 0.000 0.815 77 E CB 1.255 30.953 29.700 -0.005 0.000 1.119 77 E HN 0.331 nan 8.360 nan 0.000 0.393 78 Y N 0.514 120.987 120.300 0.288 0.000 2.524 78 Y HA 0.722 5.272 4.550 0.001 0.000 0.344 78 Y C 0.043 176.056 175.900 0.189 0.000 1.012 78 Y CA -0.686 57.539 58.100 0.209 0.000 1.068 78 Y CB 2.288 40.850 38.460 0.170 0.000 1.249 78 Y HN 0.630 nan 8.280 nan 0.000 0.468 79 A N 0.437 123.403 122.820 0.244 0.000 2.599 79 A HA 0.680 5.000 4.320 0.001 0.000 0.290 79 A C -1.880 175.753 177.584 0.082 0.000 1.101 79 A CA -0.736 51.397 52.037 0.161 0.000 0.674 79 A CB 1.027 20.090 19.000 0.105 0.000 1.277 79 A HN 0.813 nan 8.150 nan 0.000 0.419 80 c N 0.267 118.900 118.600 0.055 0.000 2.456 80 c HA 0.863 5.434 4.570 0.001 0.000 0.325 80 c C 0.022 174.100 174.090 -0.020 0.000 1.217 80 c CA -0.445 55.882 56.329 -0.003 0.000 1.687 80 c CB 0.778 43.287 42.510 -0.001 0.000 2.270 80 c HN 0.888 nan 8.230 nan 0.000 0.499 81 R N 4.167 124.631 120.500 -0.060 0.000 2.393 81 R HA 0.746 5.087 4.340 0.001 0.000 0.315 81 R C -1.763 174.470 176.300 -0.111 0.000 0.952 81 R CA -0.317 55.744 56.100 -0.065 0.000 0.842 81 R CB 1.312 31.579 30.300 -0.056 0.000 1.163 81 R HN 0.649 nan 8.270 nan 0.000 0.450 82 V N 4.389 124.244 119.914 -0.098 0.000 2.487 82 V HA 0.411 4.532 4.120 0.001 0.000 0.298 82 V C -0.630 175.407 176.094 -0.095 0.000 1.028 82 V CA -0.925 61.294 62.300 -0.135 0.000 0.860 82 V CB 1.729 33.468 31.823 -0.140 0.000 0.991 82 V HN 0.733 nan 8.190 nan 0.000 0.427 83 N N 2.391 121.030 118.700 -0.102 0.000 2.240 83 N HA 0.551 5.292 4.740 0.001 0.000 0.302 83 N C -1.269 174.232 175.510 -0.014 0.000 1.106 83 N CA -0.464 52.555 53.050 -0.052 0.000 0.778 83 N CB 1.827 40.282 38.487 -0.053 0.000 1.431 83 N HN 0.903 nan 8.380 nan 0.000 0.479 84 H N 1.466 120.472 119.070 -0.107 0.000 3.017 84 H HA 0.206 4.763 4.556 0.001 0.000 0.346 84 H C -0.089 175.214 175.328 -0.041 0.000 1.286 84 H CA -0.532 55.457 56.048 -0.098 0.000 1.120 84 H CB 1.693 31.381 29.762 -0.123 0.000 1.860 84 H HN 0.276 nan 8.280 nan 0.000 0.542 85 V N 2.479 122.057 119.914 -0.560 0.000 2.594 85 V HA -0.207 3.914 4.120 0.001 0.000 0.253 85 V C 2.120 178.160 176.094 -0.090 0.000 1.069 85 V CA 2.980 65.111 62.300 -0.282 0.000 1.082 85 V CB -0.655 30.990 31.823 -0.297 0.000 0.680 85 V HN 0.906 nan 8.190 nan 0.000 0.469 86 T N -1.971 112.614 114.554 0.051 0.000 3.072 86 T HA 0.115 4.466 4.350 0.001 0.000 0.266 86 T C 0.613 175.375 174.700 0.104 0.000 1.127 86 T CA 0.338 62.530 62.100 0.154 0.000 1.107 86 T CB -0.394 68.652 68.868 0.297 0.000 0.910 86 T HN 0.368 nan 8.240 nan 0.000 0.513 87 L N 2.773 124.047 121.223 0.085 0.000 2.282 87 L HA 0.436 4.776 4.340 0.001 0.000 0.288 87 L C -0.061 176.820 176.870 0.019 0.000 1.033 87 L CA -0.934 53.936 54.840 0.050 0.000 0.807 87 L CB 1.587 43.674 42.059 0.046 0.000 1.209 87 L HN 0.161 nan 8.230 nan 0.000 0.423 88 S N 3.072 118.782 115.700 0.016 0.000 2.416 88 S HA 0.542 5.013 4.470 0.001 0.000 0.287 88 S C -0.670 173.932 174.600 0.003 0.000 1.139 88 S CA -0.761 57.443 58.200 0.006 0.000 1.058 88 S CB 0.886 64.090 63.200 0.007 0.000 0.967 88 S HN 0.652 nan 8.310 nan 0.000 0.495 89 Q N -0.113 119.685 119.800 -0.003 0.000 3.120 89 Q HA -0.076 4.264 4.340 0.001 0.000 0.070 89 Q C -2.974 173.022 176.000 -0.007 0.000 1.644 89 Q CA -0.240 55.559 55.803 -0.006 0.000 0.291 89 Q CB -1.611 27.126 28.738 -0.002 0.000 0.583 89 Q HN 0.483 nan 8.270 nan 0.000 0.322 90 P HA -0.055 nan 4.420 nan 0.000 0.267 90 P C -0.737 176.554 177.300 -0.014 0.000 1.201 90 P CA 0.148 63.235 63.100 -0.022 0.000 0.775 90 P CB 0.547 32.229 31.700 -0.030 0.000 0.854 91 K N 2.905 123.294 120.400 -0.018 0.000 2.185 91 K HA 0.400 4.721 4.320 0.001 0.000 0.269 91 K C -0.727 175.867 176.600 -0.009 0.000 0.987 91 K CA -0.531 55.751 56.287 -0.008 0.000 0.865 91 K CB 0.533 33.029 32.500 -0.006 0.000 1.090 91 K HN 0.342 nan 8.250 nan 0.000 0.450 92 I N 5.068 125.641 120.570 0.004 0.000 2.362 92 I HA 0.248 4.418 4.170 0.001 0.000 0.289 92 I C -0.510 175.626 176.117 0.031 0.000 0.994 92 I CA -0.880 60.427 61.300 0.013 0.000 1.158 92 I CB 1.461 39.470 38.000 0.015 0.000 1.315 92 I HN 0.297 nan 8.210 nan 0.000 0.451 93 V N 7.065 127.007 119.914 0.046 0.000 2.378 93 V HA 0.326 4.447 4.120 0.001 0.000 0.288 93 V C 0.295 176.453 176.094 0.106 0.000 1.016 93 V CA -0.981 61.362 62.300 0.073 0.000 0.840 93 V CB 1.767 33.640 31.823 0.084 0.000 0.994 93 V HN 0.635 nan 8.190 nan 0.000 0.431 94 K N 3.052 123.519 120.400 0.112 0.000 2.185 94 K HA 0.221 4.542 4.320 0.001 0.000 0.271 94 K C -0.507 176.235 176.600 0.236 0.000 1.013 94 K CA -0.523 55.858 56.287 0.156 0.000 0.943 94 K CB 1.202 33.768 32.500 0.110 0.000 0.998 94 K HN 0.661 nan 8.250 nan 0.000 0.468 95 W N 3.884 125.250 121.300 0.110 0.000 2.368 95 W HA 0.014 4.675 4.660 0.002 0.000 0.316 95 W C -0.521 176.078 176.519 0.133 0.000 1.375 95 W CA 0.051 57.473 57.345 0.129 0.000 1.261 95 W CB 0.261 29.817 29.460 0.159 0.000 1.298 95 W HN 0.434 nan 8.180 nan 0.000 0.539 96 D N 5.903 126.125 120.400 -0.297 0.000 2.440 96 D HA 0.145 4.785 4.640 0.001 0.000 0.239 96 D C 1.350 177.268 176.300 -0.637 0.000 1.084 96 D CA -0.588 53.151 54.000 -0.435 0.000 0.843 96 D CB 1.101 41.810 40.800 -0.151 0.000 1.097 96 D HN 0.659 nan 8.370 nan 0.000 0.531 97 R N 2.197 122.156 120.500 -0.903 0.000 2.341 97 R HA -0.038 4.302 4.340 0.001 0.000 0.213 97 R C -0.283 175.920 176.300 -0.162 0.000 1.082 97 R CA 0.875 56.625 56.100 -0.583 0.000 1.017 97 R CB 0.103 30.083 30.300 -0.533 0.000 0.860 97 R HN 0.164 nan 8.270 nan 0.000 0.473 98 D N 0.066 120.377 120.400 -0.149 0.000 2.368 98 D HA 0.179 4.819 4.640 0.001 0.000 0.218 98 D C 0.192 176.481 176.300 -0.018 0.000 1.112 98 D CA 0.325 54.292 54.000 -0.055 0.000 0.834 98 D CB 0.445 41.211 40.800 -0.056 0.000 0.953 98 D HN 0.204 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.600 119.600 0.000 0.000 2.572 99 M HA 0.000 4.481 4.480 0.001 0.000 0.227 99 M CA 0.000 55.324 55.300 0.040 0.000 0.988 99 M CB 0.000 32.624 32.600 0.040 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411