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 1qew_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 0.000 176.297 176.300 -0.005 0.000 1.140 0 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 0 M CB 0.000 32.605 32.600 0.009 0.000 1.302 1 I N 2.261 122.811 120.570 -0.035 0.000 2.416 1 I HA 0.227 4.406 4.170 0.015 0.000 0.288 1 I C -0.821 175.301 176.117 0.009 0.000 1.051 1 I CA 0.313 61.592 61.300 -0.034 0.000 1.375 1 I CB 0.552 38.496 38.000 -0.092 0.000 1.407 1 I HN 0.620 nan 8.210 nan 0.000 0.516 2 Q N 7.242 127.081 119.800 0.065 0.000 2.387 2 Q HA 0.632 4.981 4.340 0.015 0.000 0.273 2 Q C -1.271 174.825 176.000 0.160 0.000 1.089 2 Q CA -0.952 54.945 55.803 0.157 0.000 0.824 2 Q CB 2.598 31.432 28.738 0.159 0.000 1.367 2 Q HN 0.618 nan 8.270 nan 0.000 0.443 3 R N 0.453 121.097 120.500 0.241 0.000 2.604 3 R HA 0.409 4.758 4.340 0.015 0.000 0.281 3 R C -1.122 175.277 176.300 0.166 0.000 1.020 3 R CA -0.584 55.625 56.100 0.181 0.000 0.899 3 R CB 2.135 32.533 30.300 0.163 0.000 1.205 3 R HN 0.527 nan 8.270 nan 0.000 0.450 4 T N 4.081 118.699 114.554 0.106 0.000 2.907 4 T HA 0.218 4.577 4.350 0.015 0.000 0.298 4 T C -2.079 172.637 174.700 0.027 0.000 1.017 4 T CA -1.200 60.925 62.100 0.041 0.000 1.118 4 T CB 0.767 69.667 68.868 0.054 0.000 0.948 4 T HN 0.321 nan 8.240 nan 0.000 0.531 5 P HA 0.233 nan 4.420 nan 0.000 0.275 5 P C -0.598 176.719 177.300 0.027 0.000 1.227 5 P CA -0.661 62.452 63.100 0.021 0.000 0.781 5 P CB 0.756 32.289 31.700 -0.279 0.000 0.906 6 K N 2.939 123.385 120.400 0.077 0.000 2.144 6 K HA 0.519 4.848 4.320 0.015 0.000 0.270 6 K C 0.253 176.883 176.600 0.050 0.000 1.005 6 K CA -0.582 55.743 56.287 0.063 0.000 0.932 6 K CB 0.853 33.401 32.500 0.079 0.000 1.021 6 K HN 0.507 nan 8.250 nan 0.000 0.462 7 I N 1.960 122.570 120.570 0.067 0.000 2.533 7 I HA 0.236 4.415 4.170 0.015 0.000 0.290 7 I C -0.441 175.768 176.117 0.153 0.000 1.056 7 I CA -0.638 60.713 61.300 0.086 0.000 1.057 7 I CB 2.023 40.050 38.000 0.045 0.000 1.240 7 I HN 0.254 nan 8.210 nan 0.000 0.423 8 Q N 4.864 124.810 119.800 0.245 0.000 2.285 8 Q HA 0.526 4.875 4.340 0.015 0.000 0.269 8 Q C -1.468 174.795 176.000 0.438 0.000 1.030 8 Q CA -0.638 55.368 55.803 0.339 0.000 0.788 8 Q CB 3.768 32.730 28.738 0.373 0.000 1.266 8 Q HN 0.477 nan 8.270 nan 0.000 0.438 9 V N 4.873 125.023 119.914 0.393 0.000 2.409 9 V HA 0.737 4.866 4.120 0.015 0.000 0.291 9 V C -1.781 174.591 176.094 0.463 0.000 1.020 9 V CA -0.161 62.307 62.300 0.281 0.000 0.848 9 V CB 0.671 32.620 31.823 0.210 0.000 0.990 9 V HN 0.748 nan 8.190 nan 0.000 0.430 10 Y N 2.622 122.999 120.300 0.128 0.000 2.764 10 Y HA 0.833 5.392 4.550 0.014 0.000 0.331 10 Y C -0.403 175.458 175.900 -0.065 0.000 1.280 10 Y CA -0.874 57.341 58.100 0.193 0.000 1.065 10 Y CB 0.903 39.479 38.460 0.194 0.000 1.319 10 Y HN 0.620 nan 8.280 nan 0.000 0.453 11 S N 0.488 116.293 115.700 0.175 0.000 2.565 11 S HA 0.445 4.924 4.470 0.015 0.000 0.290 11 S C 0.730 175.423 174.600 0.156 0.000 1.150 11 S CA -0.591 57.641 58.200 0.053 0.000 1.058 11 S CB 2.211 65.559 63.200 0.248 0.000 1.032 11 S HN 1.010 nan 8.310 nan 0.000 0.510 12 R N 0.833 121.357 120.500 0.041 0.000 2.083 12 R HA -0.076 4.273 4.340 0.015 0.000 0.237 12 R C 0.129 176.317 176.300 -0.187 0.000 1.137 12 R CA 1.346 57.372 56.100 -0.125 0.000 0.951 12 R CB -0.210 29.898 30.300 -0.320 0.000 0.851 12 R HN 0.786 nan 8.270 nan 0.000 0.434 13 H N -0.624 118.549 119.070 0.172 0.000 2.651 13 H HA 0.356 4.921 4.556 0.015 0.000 0.353 13 H C -2.292 173.131 175.328 0.159 0.000 1.178 13 H CA -2.898 53.231 56.048 0.135 0.000 1.224 13 H CB 1.062 30.889 29.762 0.108 0.000 1.702 13 H HN 0.044 nan 8.280 nan 0.000 0.550 14 P HA 0.010 nan 4.420 nan 0.000 0.264 14 P C -0.477 176.952 177.300 0.214 0.000 1.183 14 P CA 0.095 63.322 63.100 0.212 0.000 0.763 14 P CB 0.321 32.108 31.700 0.145 0.000 0.807 15 A N 3.217 126.194 122.820 0.261 0.000 2.531 15 A HA 0.192 4.521 4.320 0.015 0.000 0.236 15 A C 0.357 178.026 177.584 0.142 0.000 1.062 15 A CA 0.405 52.601 52.037 0.264 0.000 0.760 15 A CB -0.311 18.932 19.000 0.405 0.000 0.995 15 A HN 0.641 nan 8.150 nan 0.000 0.501 16 E N 2.779 123.033 120.200 0.090 0.000 2.565 16 E HA 0.061 4.420 4.350 0.015 0.000 0.343 16 E C -1.133 175.474 176.600 0.012 0.000 0.968 16 E CA -0.673 55.754 56.400 0.045 0.000 0.773 16 E CB 0.262 29.979 29.700 0.027 0.000 1.513 16 E HN 0.798 nan 8.360 nan 0.000 0.384 17 N N 2.103 120.821 118.700 0.031 0.000 2.219 17 N HA -0.058 4.691 4.740 0.015 0.000 0.263 17 N C 1.055 176.560 175.510 -0.009 0.000 1.269 17 N CA 2.234 55.295 53.050 0.019 0.000 0.831 17 N CB 0.967 39.477 38.487 0.039 0.000 1.059 17 N HN 0.948 nan 8.380 nan 0.000 0.475 18 G N 0.905 109.686 108.800 -0.030 0.000 2.258 18 G HA2 -0.244 3.725 3.960 0.015 0.000 0.233 18 G HA3 -0.244 3.725 3.960 0.015 0.000 0.233 18 G C -0.109 174.756 174.900 -0.059 0.000 1.006 18 G CA 0.049 45.128 45.100 -0.035 0.000 0.620 18 G HN 0.493 nan 8.290 nan 0.000 0.511 19 K N 1.747 122.100 120.400 -0.079 0.000 2.182 19 K HA 0.604 4.933 4.320 0.015 0.000 0.262 19 K C 0.710 177.219 176.600 -0.152 0.000 0.957 19 K CA 0.112 56.347 56.287 -0.087 0.000 0.842 19 K CB 1.636 34.102 32.500 -0.055 0.000 1.099 19 K HN 0.624 nan 8.250 nan 0.000 0.438 20 S N 2.460 118.081 115.700 -0.133 0.000 2.568 20 S HA 0.176 4.655 4.470 0.015 0.000 0.282 20 S C 0.297 174.806 174.600 -0.152 0.000 1.338 20 S CA -0.229 57.861 58.200 -0.183 0.000 1.045 20 S CB 0.735 63.859 63.200 -0.127 0.000 0.873 20 S HN 0.691 nan 8.310 nan 0.000 0.516 21 N N -0.034 118.520 118.700 -0.243 0.000 3.439 21 N HA 0.539 5.288 4.740 0.015 0.000 0.313 21 N C -2.160 173.364 175.510 0.024 0.000 1.598 21 N CA -0.784 52.265 53.050 -0.002 0.000 0.830 21 N CB 0.938 39.353 38.487 -0.121 0.000 1.849 21 N HN 0.594 nan 8.380 nan 0.000 0.598 22 F N 0.918 121.034 119.950 0.276 0.000 2.539 22 F HA 0.485 5.021 4.527 0.016 0.000 0.318 22 F C -0.252 175.491 175.800 -0.095 0.000 1.135 22 F CA -0.706 57.389 58.000 0.159 0.000 0.915 22 F CB 1.637 40.644 39.000 0.012 0.000 1.176 22 F HN 0.222 nan 8.300 nan 0.000 0.440 23 L N 5.298 126.220 121.223 -0.502 0.000 2.264 23 L HA 0.528 4.877 4.340 0.015 0.000 0.289 23 L C -0.827 175.740 176.870 -0.505 0.000 1.044 23 L CA -0.122 54.111 54.840 -1.012 0.000 0.807 23 L CB 0.221 41.209 42.059 -1.785 0.000 1.192 23 L HN 0.450 nan 8.230 nan 0.000 0.425 24 N N 3.786 122.141 118.700 -0.575 0.000 2.417 24 N HA 0.421 5.170 4.740 0.015 0.000 0.300 24 N C -1.390 173.853 175.510 -0.445 0.000 1.102 24 N CA -0.362 52.388 53.050 -0.500 0.000 0.886 24 N CB 1.924 39.893 38.487 -0.863 0.000 1.203 24 N HN 0.614 nan 8.380 nan 0.000 0.496 25 c N 3.137 121.682 118.600 -0.092 0.000 2.383 25 c HA 0.420 4.999 4.570 0.015 0.000 0.330 25 c C -1.156 173.105 174.090 0.284 0.000 1.168 25 c CA -0.737 55.632 56.329 0.067 0.000 1.374 25 c CB -1.211 41.322 42.510 0.038 0.000 2.014 25 c HN 0.679 nan 8.230 nan 0.000 0.439 26 Y N 6.552 126.995 120.300 0.240 0.000 2.342 26 Y HA 0.597 5.156 4.550 0.014 0.000 0.338 26 Y C -0.135 175.926 175.900 0.268 0.000 0.965 26 Y CA -0.636 57.650 58.100 0.310 0.000 1.159 26 Y CB 1.357 40.053 38.460 0.394 0.000 1.157 26 Y HN 0.674 nan 8.280 nan 0.000 0.486 27 V N 3.674 123.547 119.914 -0.068 0.000 2.495 27 V HA 0.950 5.079 4.120 0.015 0.000 0.298 27 V C -0.558 175.531 176.094 -0.009 0.000 1.031 27 V CA -0.227 62.036 62.300 -0.062 0.000 0.871 27 V CB 0.858 32.622 31.823 -0.099 0.000 0.988 27 V HN 0.839 nan 8.190 nan 0.000 0.432 28 S N 1.954 117.696 115.700 0.070 0.000 2.671 28 S HA 0.859 5.338 4.470 0.015 0.000 0.277 28 S C 0.681 175.424 174.600 0.239 0.000 1.165 28 S CA -0.027 58.262 58.200 0.148 0.000 0.822 28 S CB 1.158 64.271 63.200 -0.144 0.000 1.150 28 S HN 2.622 nan 8.310 nan 0.000 0.479 29 G N 0.268 109.136 108.800 0.113 0.000 2.168 29 G HA2 -0.202 3.767 3.960 0.015 0.000 0.257 29 G HA3 -0.202 3.767 3.960 0.015 0.000 0.257 29 G C -0.202 174.776 174.900 0.130 0.000 0.997 29 G CA 0.778 45.933 45.100 0.092 0.000 0.708 29 G HN 1.576 nan 8.290 nan 0.000 0.520 30 F N -1.344 118.649 119.950 0.072 0.000 2.457 30 F HA 0.930 5.468 4.527 0.017 0.000 0.330 30 F C 0.179 176.137 175.800 0.264 0.000 1.069 30 F CA -1.995 56.021 58.000 0.026 0.000 1.009 30 F CB 1.379 40.226 39.000 -0.255 0.000 1.276 30 F HN 0.211 nan 8.300 nan 0.000 0.492 31 H N 0.446 119.751 119.070 0.393 0.000 3.136 31 H HA 0.238 4.802 4.556 0.014 0.000 0.313 31 H C -3.034 172.573 175.328 0.465 0.000 1.103 31 H CA -1.209 55.094 56.048 0.425 0.000 1.437 31 H CB 2.680 32.554 29.762 0.188 0.000 2.063 31 H HN 0.493 nan 8.280 nan 0.000 0.495 32 P HA -0.009 nan 4.420 nan 0.000 0.280 32 P C 0.758 178.209 177.300 0.250 0.000 1.278 32 P CA 0.166 63.435 63.100 0.283 0.000 0.787 32 P CB 0.777 32.578 31.700 0.169 0.000 1.163 33 S N -2.252 113.358 115.700 -0.150 0.000 2.436 33 S HA -0.057 4.422 4.470 0.015 0.000 0.228 33 S C 0.396 174.998 174.600 0.003 0.000 1.014 33 S CA 0.354 58.335 58.200 -0.365 0.000 0.950 33 S CB -1.121 61.444 63.200 -1.059 0.000 0.784 33 S HN 0.329 nan 8.310 nan 0.000 0.504 34 D N 1.562 121.948 120.400 -0.023 0.000 2.472 34 D HA 0.468 5.117 4.640 0.015 0.000 0.248 34 D C -0.521 175.790 176.300 0.019 0.000 1.174 34 D CA 0.733 54.715 54.000 -0.030 0.000 0.883 34 D CB 0.332 41.090 40.800 -0.069 0.000 1.149 34 D HN 0.453 nan 8.370 nan 0.000 0.488 35 I N 1.087 121.646 120.570 -0.018 0.000 2.918 35 I HA 0.255 4.434 4.170 0.015 0.000 0.301 35 I C -1.485 174.562 176.117 -0.117 0.000 1.312 35 I CA -0.751 60.508 61.300 -0.067 0.000 1.007 35 I CB 2.009 39.851 38.000 -0.262 0.000 1.281 35 I HN 0.148 nan 8.210 nan 0.000 0.440 36 E N 5.447 125.558 120.200 -0.149 0.000 2.191 36 E HA 0.635 4.993 4.350 0.015 0.000 0.263 36 E C -1.926 174.511 176.600 -0.273 0.000 0.881 36 E CA -0.631 55.669 56.400 -0.168 0.000 0.757 36 E CB 2.055 31.687 29.700 -0.112 0.000 1.147 36 E HN 0.398 nan 8.360 nan 0.000 0.414 37 V N 4.421 124.078 119.914 -0.429 0.000 2.577 37 V HA 0.416 4.545 4.120 0.015 0.000 0.303 37 V C -0.714 175.093 176.094 -0.478 0.000 1.042 37 V CA -0.910 61.026 62.300 -0.607 0.000 0.872 37 V CB 2.005 33.081 31.823 -1.244 0.000 0.998 37 V HN 0.696 nan 8.190 nan 0.000 0.423 38 D N 3.740 123.970 120.400 -0.283 0.000 2.780 38 D HA 0.552 5.201 4.640 0.015 0.000 0.242 38 D C -0.876 175.357 176.300 -0.112 0.000 1.135 38 D CA -0.344 53.561 54.000 -0.157 0.000 0.859 38 D CB 3.027 43.769 40.800 -0.097 0.000 1.530 38 D HN 0.323 nan 8.370 nan 0.000 0.493 39 L N 2.265 123.447 121.223 -0.067 0.000 2.289 39 L HA 0.461 4.810 4.340 0.015 0.000 0.285 39 L C -0.168 176.698 176.870 -0.007 0.000 1.049 39 L CA -0.585 54.230 54.840 -0.042 0.000 0.804 39 L CB 1.005 43.031 42.059 -0.055 0.000 1.195 39 L HN 0.140 nan 8.230 nan 0.000 0.428 40 L N 3.771 125.006 121.223 0.020 0.000 2.334 40 L HA 0.550 4.899 4.340 0.015 0.000 0.273 40 L C -0.259 176.622 176.870 0.017 0.000 1.013 40 L CA -0.697 54.152 54.840 0.015 0.000 0.816 40 L CB 1.941 44.000 42.059 0.001 0.000 1.278 40 L HN 0.506 nan 8.230 nan 0.000 0.431 41 K N 3.005 123.369 120.400 -0.061 0.000 2.559 41 K HA 0.265 4.594 4.320 0.015 0.000 0.249 41 K C -0.521 175.961 176.600 -0.197 0.000 0.958 41 K CA -0.428 55.712 56.287 -0.245 0.000 0.901 41 K CB 0.537 32.945 32.500 -0.152 0.000 1.124 41 K HN 0.673 nan 8.250 nan 0.000 0.437 42 N N 3.142 121.710 118.700 -0.220 0.000 2.735 42 N HA -0.218 4.531 4.740 0.015 0.000 0.248 42 N C 0.541 176.010 175.510 -0.068 0.000 1.083 42 N CA 1.470 54.446 53.050 -0.123 0.000 0.703 42 N CB -1.190 37.229 38.487 -0.114 0.000 1.005 42 N HN 1.105 nan 8.380 nan 0.000 0.550 43 G N -0.348 108.420 108.800 -0.054 0.000 2.241 43 G HA2 -0.336 3.633 3.960 0.015 0.000 0.244 43 G HA3 -0.336 3.633 3.960 0.015 0.000 0.244 43 G C -0.208 174.675 174.900 -0.029 0.000 0.998 43 G CA 0.661 45.743 45.100 -0.031 0.000 0.621 43 G HN 0.807 nan 8.290 nan 0.000 0.519 44 E N 0.822 121.001 120.200 -0.035 0.000 2.175 44 E HA 0.585 4.944 4.350 0.015 0.000 0.278 44 E C 0.390 176.978 176.600 -0.020 0.000 0.969 44 E CA -1.025 55.359 56.400 -0.026 0.000 0.796 44 E CB 1.303 30.988 29.700 -0.024 0.000 1.104 44 E HN 0.380 nan 8.360 nan 0.000 0.395 45 R N 4.050 124.540 120.500 -0.017 0.000 2.537 45 R HA 0.026 4.375 4.340 0.015 0.000 0.281 45 R C -0.139 176.158 176.300 -0.006 0.000 0.988 45 R CA -0.016 56.075 56.100 -0.015 0.000 1.077 45 R CB 0.260 30.550 30.300 -0.017 0.000 0.932 45 R HN 0.617 nan 8.270 nan 0.000 0.409 46 I N 3.700 124.270 120.570 -0.000 0.000 2.638 46 I HA -0.043 4.136 4.170 0.015 0.000 0.286 46 I C 1.442 177.562 176.117 0.005 0.000 1.088 46 I CA -0.213 61.094 61.300 0.011 0.000 1.397 46 I CB 1.385 39.397 38.000 0.021 0.000 1.414 46 I HN 0.783 nan 8.210 nan 0.000 0.566 47 E N 4.647 124.851 120.200 0.007 0.000 1.987 47 E HA -0.100 4.259 4.350 0.015 0.000 0.200 47 E C 0.197 176.795 176.600 -0.004 0.000 0.990 47 E CA 1.613 58.014 56.400 0.002 0.000 0.859 47 E CB 0.137 29.839 29.700 0.003 0.000 0.805 47 E HN 0.352 nan 8.360 nan 0.000 0.499 48 K N 0.466 120.860 120.400 -0.010 0.000 2.171 48 K HA 0.233 4.562 4.320 0.015 0.000 0.274 48 K C -1.316 175.255 176.600 -0.049 0.000 1.110 48 K CA -0.249 56.022 56.287 -0.026 0.000 0.952 48 K CB 0.955 33.441 32.500 -0.023 0.000 1.309 48 K HN -0.014 nan 8.250 nan 0.000 0.414 49 V N 3.364 123.249 119.914 -0.048 0.000 2.409 49 V HA 0.183 4.312 4.120 0.015 0.000 0.291 49 V C 0.056 176.057 176.094 -0.154 0.000 1.020 49 V CA -0.804 61.451 62.300 -0.075 0.000 0.848 49 V CB 1.555 33.395 31.823 0.028 0.000 0.990 49 V HN 0.652 nan 8.190 nan 0.000 0.430 50 E N 3.080 123.023 120.200 -0.428 0.000 2.254 50 E HA 0.707 5.066 4.350 0.015 0.000 0.261 50 E C -1.157 175.013 176.600 -0.716 0.000 1.051 50 E CA -0.690 55.324 56.400 -0.644 0.000 0.902 50 E CB 1.743 30.942 29.700 -0.835 0.000 1.168 50 E HN 0.956 nan 8.360 nan 0.000 0.423 51 H N -2.555 116.218 119.070 -0.494 0.000 3.046 51 H HA 0.339 4.904 4.556 0.014 0.000 0.361 51 H C -0.887 174.364 175.328 -0.127 0.000 1.235 51 H CA -1.073 54.689 56.048 -0.476 0.000 1.146 51 H CB 0.505 29.528 29.762 -1.233 0.000 1.859 51 H HN 0.413 nan 8.280 nan 0.000 0.548 52 S N 0.985 116.800 115.700 0.193 0.000 2.596 52 S HA 0.111 4.590 4.470 0.015 0.000 0.260 52 S C -0.199 174.508 174.600 0.178 0.000 1.336 52 S CA -0.606 57.706 58.200 0.185 0.000 0.993 52 S CB 0.430 63.755 63.200 0.209 0.000 0.923 52 S HN 0.681 nan 8.310 nan 0.000 0.567 53 D N 0.756 121.223 120.400 0.113 0.000 2.345 53 D HA 0.183 4.832 4.640 0.015 0.000 0.247 53 D C 0.086 176.412 176.300 0.044 0.000 1.108 53 D CA -0.353 53.696 54.000 0.082 0.000 0.894 53 D CB 0.728 41.556 40.800 0.047 0.000 1.203 53 D HN 0.487 nan 8.370 nan 0.000 0.430 54 L N 2.183 123.422 121.223 0.026 0.000 2.584 54 L HA 0.027 4.376 4.340 0.015 0.000 0.272 54 L C 0.147 177.003 176.870 -0.023 0.000 1.195 54 L CA 1.053 55.888 54.840 -0.010 0.000 0.920 54 L CB 0.121 42.155 42.059 -0.043 0.000 1.173 54 L HN 0.232 nan 8.230 nan 0.000 0.489 55 S N 3.806 119.401 115.700 -0.175 0.000 2.732 55 S HA 0.900 5.379 4.470 0.015 0.000 0.293 55 S C -1.142 173.219 174.600 -0.399 0.000 1.159 55 S CA -0.445 57.537 58.200 -0.362 0.000 0.847 55 S CB 0.945 63.838 63.200 -0.512 0.000 1.169 55 S HN 0.541 nan 8.310 nan 0.000 0.501 56 F N -0.774 118.979 119.950 -0.328 0.000 2.662 56 F HA 0.813 5.346 4.527 0.010 0.000 0.312 56 F C -0.195 175.626 175.800 0.035 0.000 1.113 56 F CA -0.948 56.906 58.000 -0.244 0.000 0.951 56 F CB 0.748 39.527 39.000 -0.369 0.000 1.344 56 F HN 0.394 nan 8.300 nan 0.000 0.462 57 S N 0.319 116.213 115.700 0.323 0.000 2.671 57 S HA 0.297 4.776 4.470 0.015 0.000 0.272 57 S C 1.022 175.632 174.600 0.017 0.000 1.174 57 S CA -0.773 57.537 58.200 0.183 0.000 1.004 57 S CB 1.119 64.406 63.200 0.143 0.000 1.077 57 S HN 0.769 nan 8.310 nan 0.000 0.553 58 K N 0.708 121.054 120.400 -0.091 0.000 2.152 58 K HA -0.165 4.164 4.320 0.015 0.000 0.206 58 K C 0.855 177.221 176.600 -0.389 0.000 1.048 58 K CA 1.738 57.881 56.287 -0.241 0.000 0.933 58 K CB -0.306 32.100 32.500 -0.156 0.000 0.721 58 K HN 0.662 nan 8.250 nan 0.000 0.447 59 D N -2.284 117.991 120.400 -0.208 0.000 2.336 59 D HA -0.105 4.544 4.640 0.015 0.000 0.229 59 D C -0.190 176.086 176.300 -0.040 0.000 1.061 59 D CA 0.059 53.975 54.000 -0.140 0.000 0.875 59 D CB -0.391 40.396 40.800 -0.023 0.000 0.904 59 D HN 0.421 nan 8.370 nan 0.000 0.525 60 W N -0.179 121.076 121.300 -0.075 0.000 1.440 60 W HA -0.299 4.365 4.660 0.007 0.000 0.242 60 W C 0.352 176.622 176.519 -0.416 0.000 0.991 60 W CA 0.478 57.640 57.345 -0.305 0.000 0.407 60 W CB -2.303 26.935 29.460 -0.369 0.000 1.999 60 W HN 0.196 nan 8.180 nan 0.000 1.219 61 S N 1.020 116.691 115.700 -0.049 0.000 2.564 61 S HA 0.523 5.002 4.470 0.015 0.000 0.278 61 S C -0.158 174.257 174.600 -0.309 0.000 1.333 61 S CA -0.510 57.605 58.200 -0.142 0.000 1.048 61 S CB 0.625 63.814 63.200 -0.019 0.000 0.900 61 S HN 0.075 nan 8.310 nan 0.000 0.505 62 F N 1.879 121.589 119.950 -0.399 0.000 2.370 62 F HA 0.552 5.087 4.527 0.014 0.000 0.324 62 F C 0.245 175.643 175.800 -0.669 0.000 1.116 62 F CA -0.655 56.969 58.000 -0.627 0.000 1.123 62 F CB 0.668 39.106 39.000 -0.936 0.000 1.238 62 F HN 0.750 nan 8.300 nan 0.000 0.536 63 Y N -0.285 120.006 120.300 -0.015 0.000 2.513 63 Y HA 0.832 5.390 4.550 0.014 0.000 0.340 63 Y C -2.014 174.034 175.900 0.247 0.000 1.055 63 Y CA -1.936 56.219 58.100 0.091 0.000 1.020 63 Y CB 1.030 39.500 38.460 0.017 0.000 1.301 63 Y HN 0.485 nan 8.280 nan 0.000 0.453 64 L N 3.812 125.310 121.223 0.457 0.000 2.434 64 L HA 0.586 4.935 4.340 0.015 0.000 0.260 64 L C -1.658 175.503 176.870 0.484 0.000 0.983 64 L CA -1.127 53.957 54.840 0.406 0.000 0.820 64 L CB 2.684 44.957 42.059 0.356 0.000 1.361 64 L HN 0.760 nan 8.230 nan 0.000 0.410 65 L N 1.907 123.398 121.223 0.445 0.000 2.325 65 L HA 0.556 4.905 4.340 0.015 0.000 0.281 65 L C -1.518 175.575 176.870 0.373 0.000 1.004 65 L CA 0.050 55.187 54.840 0.495 0.000 0.823 65 L CB 1.037 43.344 42.059 0.413 0.000 1.236 65 L HN 0.275 nan 8.230 nan 0.000 0.415 66 Y N 5.442 125.919 120.300 0.294 0.000 2.360 66 Y HA 0.639 5.199 4.550 0.015 0.000 0.337 66 Y C -0.563 175.445 175.900 0.181 0.000 1.039 66 Y CA -0.175 58.036 58.100 0.185 0.000 1.109 66 Y CB 1.451 39.951 38.460 0.066 0.000 1.201 66 Y HN 0.605 nan 8.280 nan 0.000 0.458 67 Y N -0.909 119.458 120.300 0.111 0.000 2.638 67 Y HA 0.810 5.369 4.550 0.014 0.000 0.335 67 Y C -0.979 174.958 175.900 0.060 0.000 1.155 67 Y CA -1.502 56.620 58.100 0.037 0.000 1.046 67 Y CB 1.841 40.320 38.460 0.031 0.000 1.303 67 Y HN 0.496 nan 8.280 nan 0.000 0.460 68 T N 0.753 115.389 114.554 0.137 0.000 3.159 68 T HA 0.209 4.568 4.350 0.015 0.000 0.343 68 T C -1.757 172.929 174.700 -0.024 0.000 1.364 68 T CA -0.665 61.460 62.100 0.042 0.000 1.102 68 T CB 1.383 70.209 68.868 -0.071 0.000 1.263 68 T HN 0.957 nan 8.240 nan 0.000 0.477 69 E N 3.201 123.276 120.200 -0.208 0.000 2.392 69 E HA 0.502 4.861 4.350 0.015 0.000 0.264 69 E C -0.781 175.722 176.600 -0.161 0.000 1.024 69 E CA -0.283 55.715 56.400 -0.670 0.000 0.903 69 E CB 0.349 29.590 29.700 -0.766 0.000 0.963 69 E HN 0.442 nan 8.360 nan 0.000 0.432 70 F N 0.289 119.971 119.950 -0.445 0.000 2.713 70 F HA 0.456 4.992 4.527 0.015 0.000 0.311 70 F C -1.539 174.120 175.800 -0.235 0.000 1.141 70 F CA -1.279 56.544 58.000 -0.295 0.000 0.939 70 F CB 1.269 40.047 39.000 -0.371 0.000 1.325 70 F HN 0.114 nan 8.300 nan 0.000 0.453 71 T N 4.208 118.518 114.554 -0.406 0.000 2.842 71 T HA 0.452 4.811 4.350 0.015 0.000 0.308 71 T C -2.806 171.662 174.700 -0.386 0.000 1.041 71 T CA -1.097 60.740 62.100 -0.438 0.000 0.964 71 T CB 1.133 69.900 68.868 -0.169 0.000 0.972 71 T HN 0.485 nan 8.240 nan 0.000 0.460 72 P HA 0.238 nan 4.420 nan 0.000 0.271 72 P C -0.207 177.136 177.300 0.071 0.000 1.216 72 P CA -0.165 62.859 63.100 -0.128 0.000 0.776 72 P CB 0.781 32.444 31.700 -0.062 0.000 0.881 73 T N -2.383 112.304 114.554 0.221 0.000 2.907 73 T HA 0.238 4.597 4.350 0.015 0.000 0.290 73 T C 1.014 175.810 174.700 0.160 0.000 1.066 73 T CA -0.679 61.511 62.100 0.149 0.000 1.012 73 T CB 1.786 70.733 68.868 0.131 0.000 1.184 73 T HN 0.464 nan 8.240 nan 0.000 0.522 74 E N 0.179 120.438 120.200 0.099 0.000 2.150 74 E HA -0.060 4.299 4.350 0.015 0.000 0.193 74 E C 1.222 177.868 176.600 0.077 0.000 0.985 74 E CA 0.870 57.316 56.400 0.077 0.000 0.814 74 E CB 0.042 29.770 29.700 0.047 0.000 0.752 74 E HN 0.628 nan 8.360 nan 0.000 0.466 75 K N 0.226 120.673 120.400 0.077 0.000 2.413 75 K HA 0.135 4.464 4.320 0.015 0.000 0.204 75 K C -0.635 176.000 176.600 0.058 0.000 1.041 75 K CA -0.257 56.065 56.287 0.058 0.000 1.082 75 K CB 0.879 33.399 32.500 0.034 0.000 0.871 75 K HN -0.012 nan 8.250 nan 0.000 0.535 76 D N 2.666 123.129 120.400 0.105 0.000 2.280 76 D HA 0.107 4.756 4.640 0.015 0.000 0.243 76 D C -0.437 175.896 176.300 0.055 0.000 1.129 76 D CA 0.204 54.225 54.000 0.035 0.000 0.848 76 D CB 1.162 42.017 40.800 0.090 0.000 1.107 76 D HN 0.069 nan 8.370 nan 0.000 0.471 77 E N 2.012 122.159 120.200 -0.089 0.000 2.197 77 E HA 0.319 4.678 4.350 0.015 0.000 0.281 77 E C -0.724 175.796 176.600 -0.134 0.000 0.995 77 E CA -0.582 55.833 56.400 0.025 0.000 0.808 77 E CB 1.322 31.040 29.700 0.029 0.000 1.093 77 E HN 0.340 nan 8.360 nan 0.000 0.394 78 Y N 0.549 121.017 120.300 0.281 0.000 2.562 78 Y HA 0.732 5.291 4.550 0.015 0.000 0.343 78 Y C 0.240 176.252 175.900 0.187 0.000 1.025 78 Y CA -0.710 57.507 58.100 0.195 0.000 1.082 78 Y CB 2.118 40.659 38.460 0.136 0.000 1.264 78 Y HN 0.617 nan 8.280 nan 0.000 0.478 79 A N -0.047 122.918 122.820 0.243 0.000 2.536 79 A HA 0.686 5.015 4.320 0.015 0.000 0.293 79 A C -1.987 175.643 177.584 0.077 0.000 1.119 79 A CA -0.726 51.407 52.037 0.161 0.000 0.654 79 A CB 1.078 20.142 19.000 0.106 0.000 1.291 79 A HN 0.829 nan 8.150 nan 0.000 0.439 80 c N 0.419 119.049 118.600 0.049 0.000 2.397 80 c HA 0.802 5.381 4.570 0.015 0.000 0.325 80 c C -0.188 173.886 174.090 -0.027 0.000 1.201 80 c CA -0.447 55.878 56.329 -0.008 0.000 1.377 80 c CB 0.406 42.913 42.510 -0.006 0.000 2.038 80 c HN 0.874 nan 8.230 nan 0.000 0.457 81 R N 4.862 125.324 120.500 -0.063 0.000 2.265 81 R HA 0.746 5.095 4.340 0.015 0.000 0.328 81 R C -1.456 174.775 176.300 -0.114 0.000 0.969 81 R CA -0.237 55.823 56.100 -0.068 0.000 0.832 81 R CB 1.017 31.282 30.300 -0.058 0.000 1.139 81 R HN 0.658 nan 8.270 nan 0.000 0.457 82 V N 4.448 124.301 119.914 -0.101 0.000 2.604 82 V HA 0.414 4.543 4.120 0.015 0.000 0.305 82 V C -0.452 175.587 176.094 -0.091 0.000 1.043 82 V CA -0.895 61.323 62.300 -0.136 0.000 0.888 82 V CB 1.888 33.620 31.823 -0.151 0.000 0.995 82 V HN 0.858 nan 8.190 nan 0.000 0.429 83 N N 1.909 120.552 118.700 -0.094 0.000 2.249 83 N HA 0.510 5.259 4.740 0.015 0.000 0.296 83 N C -1.582 173.927 175.510 -0.002 0.000 1.051 83 N CA -0.533 52.491 53.050 -0.044 0.000 0.815 83 N CB 1.518 39.972 38.487 -0.054 0.000 1.487 83 N HN 0.916 nan 8.380 nan 0.000 0.475 84 H N 2.295 121.310 119.070 -0.092 0.000 3.008 84 H HA 0.124 4.689 4.556 0.014 0.000 0.354 84 H C 0.100 175.411 175.328 -0.029 0.000 1.252 84 H CA -0.540 55.462 56.048 -0.077 0.000 1.117 84 H CB 2.118 31.825 29.762 -0.092 0.000 1.857 84 H HN 0.355 nan 8.280 nan 0.000 0.547 85 V N 2.506 122.106 119.914 -0.524 0.000 2.568 85 V HA -0.214 3.915 4.120 0.015 0.000 0.253 85 V C 2.076 178.140 176.094 -0.051 0.000 1.072 85 V CA 3.059 65.203 62.300 -0.260 0.000 1.084 85 V CB -0.681 30.965 31.823 -0.296 0.000 0.676 85 V HN 0.910 nan 8.190 nan 0.000 0.469 86 T N -2.011 112.623 114.554 0.134 0.000 3.085 86 T HA 0.151 4.510 4.350 0.015 0.000 0.263 86 T C 0.600 175.375 174.700 0.125 0.000 1.127 86 T CA 0.254 62.471 62.100 0.195 0.000 1.103 86 T CB -0.395 68.663 68.868 0.316 0.000 0.921 86 T HN 0.378 nan 8.240 nan 0.000 0.510 87 L N 2.561 123.848 121.223 0.106 0.000 2.272 87 L HA 0.392 4.741 4.340 0.015 0.000 0.289 87 L C 1.550 178.436 176.870 0.027 0.000 1.032 87 L CA -0.695 54.181 54.840 0.059 0.000 0.810 87 L CB 1.663 43.753 42.059 0.052 0.000 1.205 87 L HN 0.189 nan 8.230 nan 0.000 0.422 88 S N 1.750 117.462 115.700 0.021 0.000 2.447 88 S HA -0.022 4.457 4.470 0.015 0.000 0.233 88 S C 0.539 175.140 174.600 0.003 0.000 1.006 88 S CA 0.402 58.607 58.200 0.009 0.000 0.957 88 S CB 0.006 63.212 63.200 0.010 0.000 0.773 88 S HN 0.747 nan 8.310 nan 0.000 0.507 89 Q N 0.745 120.547 119.800 0.004 0.000 2.418 89 Q HA 0.447 4.796 4.340 0.015 0.000 0.282 89 Q C -3.105 172.892 176.000 -0.005 0.000 1.044 89 Q CA -2.491 53.310 55.803 -0.003 0.000 0.813 89 Q CB 2.126 30.863 28.738 -0.001 0.000 1.428 89 Q HN 0.100 nan 8.270 nan 0.000 0.402 90 P HA -0.078 nan 4.420 nan 0.000 0.265 90 P C -1.097 176.193 177.300 -0.016 0.000 1.193 90 P CA 0.278 63.365 63.100 -0.022 0.000 0.765 90 P CB 0.663 32.345 31.700 -0.030 0.000 0.823 91 K N 4.025 124.413 120.400 -0.020 0.000 2.227 91 K HA 0.315 4.644 4.320 0.015 0.000 0.280 91 K C -0.332 176.261 176.600 -0.013 0.000 1.041 91 K CA -0.673 55.608 56.287 -0.011 0.000 0.905 91 K CB 0.403 32.898 32.500 -0.009 0.000 1.068 91 K HN 0.343 nan 8.250 nan 0.000 0.470 92 I N 5.261 125.832 120.570 0.001 0.000 2.336 92 I HA 0.234 4.413 4.170 0.015 0.000 0.292 92 I C -0.368 175.766 176.117 0.028 0.000 0.991 92 I CA -0.831 60.475 61.300 0.009 0.000 1.227 92 I CB 1.332 39.339 38.000 0.011 0.000 1.366 92 I HN 0.308 nan 8.210 nan 0.000 0.466 93 V N 7.101 127.040 119.914 0.042 0.000 2.444 93 V HA 0.329 4.458 4.120 0.015 0.000 0.294 93 V C 0.250 176.408 176.094 0.106 0.000 1.022 93 V CA -1.008 61.334 62.300 0.070 0.000 0.850 93 V CB 1.909 33.780 31.823 0.080 0.000 0.992 93 V HN 0.626 nan 8.190 nan 0.000 0.426 94 K N 3.242 123.709 120.400 0.112 0.000 2.218 94 K HA 0.231 4.560 4.320 0.015 0.000 0.276 94 K C -0.625 176.112 176.600 0.228 0.000 1.022 94 K CA -0.484 55.895 56.287 0.153 0.000 0.946 94 K CB 1.330 33.891 32.500 0.101 0.000 1.000 94 K HN 0.672 nan 8.250 nan 0.000 0.468 95 W N 4.602 125.963 121.300 0.101 0.000 2.356 95 W HA 0.050 4.719 4.660 0.015 0.000 0.311 95 W C -0.568 176.024 176.519 0.122 0.000 1.328 95 W CA -0.264 57.150 57.345 0.116 0.000 1.251 95 W CB 0.413 29.949 29.460 0.127 0.000 1.280 95 W HN 0.451 nan 8.180 nan 0.000 0.524 96 D N 6.619 126.831 120.400 -0.313 0.000 2.440 96 D HA 0.112 4.761 4.640 0.015 0.000 0.239 96 D C 1.351 177.288 176.300 -0.606 0.000 1.084 96 D CA -0.470 53.273 54.000 -0.428 0.000 0.843 96 D CB 1.070 41.791 40.800 -0.132 0.000 1.097 96 D HN 0.719 nan 8.370 nan 0.000 0.531 97 R N 2.321 122.262 120.500 -0.931 0.000 2.355 97 R HA -0.071 4.278 4.340 0.015 0.000 0.219 97 R C -0.309 175.941 176.300 -0.084 0.000 1.107 97 R CA 0.948 56.759 56.100 -0.481 0.000 1.021 97 R CB 0.040 30.072 30.300 -0.448 0.000 0.852 97 R HN 0.168 nan 8.270 nan 0.000 0.475 98 D N 0.226 120.564 120.400 -0.102 0.000 2.427 98 D HA 0.243 4.892 4.640 0.015 0.000 0.224 98 D C 0.205 176.514 176.300 0.014 0.000 1.157 98 D CA 0.276 54.263 54.000 -0.021 0.000 0.828 98 D CB 0.377 41.154 40.800 -0.038 0.000 0.974 98 D HN 0.282 nan 8.370 nan 0.000 0.498 99 M N 0.000 119.631 119.600 0.052 0.000 2.572 99 M HA 0.000 4.489 4.480 0.015 0.000 0.227 99 M CA 0.000 55.345 55.300 0.075 0.000 0.988 99 M CB 0.000 32.635 32.600 0.059 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411