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 3mgt_1_H 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 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.303 55.300 0.004 0.000 0.988 0 M CB 0.000 32.603 32.600 0.006 0.000 1.302 1 I N 1.751 122.317 120.570 -0.006 0.000 2.845 1 I HA -0.033 4.137 4.170 0.000 0.000 0.296 1 I C -0.265 175.896 176.117 0.075 0.000 1.216 1 I CA 1.044 62.341 61.300 -0.005 0.000 1.438 1 I CB 0.254 38.192 38.000 -0.103 0.000 1.342 1 I HN 0.500 nan 8.210 nan 0.000 0.577 2 Q N 6.699 126.563 119.800 0.106 0.000 2.263 2 Q HA 0.489 4.829 4.340 0.000 0.000 0.266 2 Q C -1.141 174.982 176.000 0.204 0.000 1.002 2 Q CA -0.796 55.125 55.803 0.197 0.000 0.790 2 Q CB 2.558 31.389 28.738 0.155 0.000 1.272 2 Q HN 0.543 nan 8.270 nan 0.000 0.435 3 R N 0.933 121.605 120.500 0.286 0.000 2.534 3 R HA 0.437 4.777 4.340 0.000 0.000 0.301 3 R C -0.524 175.905 176.300 0.214 0.000 0.961 3 R CA -0.552 55.678 56.100 0.216 0.000 0.871 3 R CB 2.233 32.646 30.300 0.188 0.000 1.170 3 R HN 0.378 nan 8.270 nan 0.000 0.446 4 T N 4.100 118.742 114.554 0.146 0.000 2.869 4 T HA 0.267 4.618 4.350 0.000 0.000 0.295 4 T C -2.166 172.562 174.700 0.047 0.000 0.987 4 T CA -1.732 60.422 62.100 0.089 0.000 1.109 4 T CB 0.706 69.630 68.868 0.093 0.000 0.932 4 T HN 0.320 nan 8.240 nan 0.000 0.518 5 P HA 0.187 nan 4.420 nan 0.000 0.271 5 P C -0.630 176.689 177.300 0.031 0.000 1.226 5 P CA -0.232 62.869 63.100 0.002 0.000 0.765 5 P CB 0.477 32.030 31.700 -0.245 0.000 0.835 6 K N 3.226 123.673 120.400 0.077 0.000 2.237 6 K HA 0.437 4.757 4.320 0.000 0.000 0.270 6 K C 0.215 176.852 176.600 0.062 0.000 1.015 6 K CA -0.269 56.059 56.287 0.069 0.000 0.949 6 K CB 0.484 33.033 32.500 0.082 0.000 0.976 6 K HN 0.463 nan 8.250 nan 0.000 0.472 7 I N 2.186 122.803 120.570 0.078 0.000 2.499 7 I HA 0.188 4.358 4.170 0.000 0.000 0.288 7 I C -0.719 175.497 176.117 0.165 0.000 1.048 7 I CA -0.743 60.617 61.300 0.101 0.000 1.062 7 I CB 2.022 40.058 38.000 0.060 0.000 1.238 7 I HN 0.426 nan 8.210 nan 0.000 0.426 8 Q N 5.210 125.169 119.800 0.266 0.000 2.337 8 Q HA 0.623 4.963 4.340 0.000 0.000 0.270 8 Q C -1.330 174.948 176.000 0.464 0.000 1.043 8 Q CA -0.859 55.155 55.803 0.351 0.000 0.794 8 Q CB 3.597 32.547 28.738 0.354 0.000 1.281 8 Q HN 0.411 nan 8.270 nan 0.000 0.446 9 V N 3.496 123.660 119.914 0.417 0.000 2.417 9 V HA 0.643 4.763 4.120 0.000 0.000 0.291 9 V C -0.920 175.520 176.094 0.577 0.000 1.024 9 V CA -0.691 61.824 62.300 0.358 0.000 0.861 9 V CB 0.284 32.274 31.823 0.280 0.000 0.985 9 V HN 0.768 nan 8.190 nan 0.000 0.436 10 Y N 1.441 121.887 120.300 0.243 0.000 2.702 10 Y HA 0.732 5.282 4.550 0.000 0.000 0.336 10 Y C -0.397 175.582 175.900 0.131 0.000 1.203 10 Y CA -1.228 57.077 58.100 0.341 0.000 1.072 10 Y CB 0.893 39.501 38.460 0.245 0.000 1.327 10 Y HN 0.584 nan 8.280 nan 0.000 0.456 11 S N 1.098 117.045 115.700 0.412 0.000 2.617 11 S HA 0.444 4.914 4.470 0.000 0.000 0.283 11 S C 0.777 175.550 174.600 0.290 0.000 1.189 11 S CA -0.458 57.894 58.200 0.254 0.000 1.036 11 S CB 2.155 65.633 63.200 0.462 0.000 1.014 11 S HN 1.057 nan 8.310 nan 0.000 0.522 12 R N 0.906 121.521 120.500 0.191 0.000 2.073 12 R HA -0.051 4.289 4.340 0.000 0.000 0.234 12 R C 0.171 176.390 176.300 -0.134 0.000 1.134 12 R CA 1.158 57.265 56.100 0.012 0.000 0.952 12 R CB -0.205 30.054 30.300 -0.069 0.000 0.850 12 R HN 0.801 nan 8.270 nan 0.000 0.433 13 H N -0.090 119.091 119.070 0.185 0.000 2.616 13 H HA 0.329 4.885 4.556 0.000 0.000 0.353 13 H C -2.304 173.126 175.328 0.170 0.000 1.170 13 H CA -2.641 53.493 56.048 0.142 0.000 1.212 13 H CB 1.285 31.110 29.762 0.105 0.000 1.653 13 H HN 0.065 nan 8.280 nan 0.000 0.537 14 P HA -0.040 nan 4.420 nan 0.000 0.263 14 P C -0.553 176.879 177.300 0.221 0.000 1.175 14 P CA 0.097 63.325 63.100 0.213 0.000 0.761 14 P CB 0.319 32.105 31.700 0.144 0.000 0.794 15 A N 3.725 126.703 122.820 0.264 0.000 2.491 15 A HA 0.154 4.474 4.320 0.000 0.000 0.261 15 A C 0.154 177.822 177.584 0.141 0.000 1.101 15 A CA 0.127 52.324 52.037 0.267 0.000 0.772 15 A CB -0.312 18.965 19.000 0.460 0.000 1.043 15 A HN 0.532 nan 8.150 nan 0.000 0.501 16 E N 2.871 123.115 120.200 0.074 0.000 2.218 16 E HA 0.167 4.518 4.350 0.000 0.000 0.263 16 E C -1.001 175.602 176.600 0.006 0.000 0.879 16 E CA -1.070 55.352 56.400 0.036 0.000 0.762 16 E CB 1.253 30.961 29.700 0.013 0.000 1.166 16 E HN 0.693 nan 8.360 nan 0.000 0.415 17 N N 1.185 119.901 118.700 0.027 0.000 2.356 17 N HA 0.003 4.743 4.740 0.000 0.000 0.252 17 N C 1.115 176.617 175.510 -0.014 0.000 1.241 17 N CA 1.469 54.530 53.050 0.018 0.000 0.861 17 N CB 0.894 39.405 38.487 0.040 0.000 1.075 17 N HN 0.942 nan 8.380 nan 0.000 0.461 18 G N 1.055 109.834 108.800 -0.035 0.000 2.179 18 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 18 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 18 G C -0.092 174.765 174.900 -0.073 0.000 0.977 18 G CA 0.240 45.314 45.100 -0.044 0.000 0.641 18 G HN 0.561 nan 8.290 nan 0.000 0.533 19 K N 0.844 121.183 120.400 -0.100 0.000 2.221 19 K HA 0.593 4.914 4.320 0.000 0.000 0.258 19 K C 0.290 176.780 176.600 -0.183 0.000 0.944 19 K CA -0.544 55.673 56.287 -0.116 0.000 0.823 19 K CB 1.746 34.193 32.500 -0.089 0.000 1.113 19 K HN 0.089 nan 8.250 nan 0.000 0.431 20 S N 2.022 117.623 115.700 -0.164 0.000 2.559 20 S HA 0.016 4.486 4.470 0.000 0.000 0.282 20 S C 0.072 174.559 174.600 -0.189 0.000 1.336 20 S CA 0.198 58.284 58.200 -0.191 0.000 1.037 20 S CB 0.035 63.157 63.200 -0.131 0.000 0.853 20 S HN 0.629 nan 8.310 nan 0.000 0.523 21 N N -0.182 118.390 118.700 -0.212 0.000 3.356 21 N HA 0.374 5.114 4.740 0.000 0.000 0.246 21 N C -2.218 173.320 175.510 0.046 0.000 1.480 21 N CA -0.514 52.533 53.050 -0.005 0.000 0.877 21 N CB 0.504 38.881 38.487 -0.183 0.000 1.431 21 N HN 0.388 nan 8.380 nan 0.000 0.500 22 F N 0.973 121.099 119.950 0.293 0.000 2.529 22 F HA 0.510 5.037 4.527 0.000 0.000 0.320 22 F C 0.012 175.861 175.800 0.081 0.000 1.118 22 F CA -0.722 57.418 58.000 0.233 0.000 0.915 22 F CB 1.549 40.613 39.000 0.106 0.000 1.161 22 F HN 0.260 nan 8.300 nan 0.000 0.445 23 L N 5.146 126.244 121.223 -0.209 0.000 2.265 23 L HA 0.479 4.820 4.340 0.000 0.000 0.288 23 L C -0.771 175.873 176.870 -0.377 0.000 1.058 23 L CA -0.024 54.318 54.840 -0.831 0.000 0.809 23 L CB 0.079 41.206 42.059 -1.554 0.000 1.179 23 L HN 0.448 nan 8.230 nan 0.000 0.429 24 N N 3.676 122.094 118.700 -0.470 0.000 2.361 24 N HA 0.419 5.159 4.740 0.000 0.000 0.302 24 N C -1.434 173.848 175.510 -0.380 0.000 1.074 24 N CA -0.336 52.448 53.050 -0.444 0.000 0.850 24 N CB 1.860 39.782 38.487 -0.942 0.000 1.228 24 N HN 0.621 nan 8.380 nan 0.000 0.491 25 c N 3.526 122.091 118.600 -0.059 0.000 2.344 25 c HA 0.415 4.985 4.570 0.000 0.000 0.326 25 c C -1.079 173.198 174.090 0.312 0.000 1.201 25 c CA -0.756 55.633 56.329 0.099 0.000 1.410 25 c CB -1.204 41.346 42.510 0.066 0.000 2.070 25 c HN 0.671 nan 8.230 nan 0.000 0.445 26 Y N 6.623 127.086 120.300 0.270 0.000 2.353 26 Y HA 0.573 5.123 4.550 0.000 0.000 0.340 26 Y C -0.041 176.032 175.900 0.288 0.000 0.972 26 Y CA -0.556 57.745 58.100 0.335 0.000 1.157 26 Y CB 1.215 39.929 38.460 0.424 0.000 1.157 26 Y HN 0.658 nan 8.280 nan 0.000 0.495 27 V N 3.705 123.598 119.914 -0.034 0.000 2.398 27 V HA 0.909 5.029 4.120 0.000 0.000 0.286 27 V C -0.487 175.597 176.094 -0.016 0.000 1.026 27 V CA -0.324 61.956 62.300 -0.033 0.000 0.868 27 V CB 0.782 32.577 31.823 -0.045 0.000 0.982 27 V HN 0.814 nan 8.190 nan 0.000 0.443 28 S N 1.952 117.686 115.700 0.057 0.000 2.607 28 S HA 0.840 5.310 4.470 0.000 0.000 0.273 28 S C 0.544 175.272 174.600 0.214 0.000 1.148 28 S CA -0.097 58.161 58.200 0.097 0.000 0.833 28 S CB 1.334 64.445 63.200 -0.149 0.000 1.130 28 S HN 2.645 nan 8.310 nan 0.000 0.470 29 G N 0.660 109.534 108.800 0.123 0.000 2.221 29 G HA2 -0.173 3.787 3.960 0.000 0.000 0.265 29 G HA3 -0.173 3.787 3.960 0.000 0.000 0.265 29 G C -0.307 174.685 174.900 0.154 0.000 1.041 29 G CA 0.592 45.753 45.100 0.101 0.000 0.807 29 G HN 1.648 nan 8.290 nan 0.000 0.502 30 F N -1.169 118.840 119.950 0.098 0.000 2.523 30 F HA 0.926 5.453 4.527 0.000 0.000 0.329 30 F C 0.009 175.984 175.800 0.291 0.000 1.061 30 F CA -1.961 56.063 58.000 0.039 0.000 0.967 30 F CB 1.616 40.455 39.000 -0.268 0.000 1.218 30 F HN 0.203 nan 8.300 nan 0.000 0.480 31 H N 1.147 120.460 119.070 0.404 0.000 3.123 31 H HA 0.309 4.865 4.556 0.000 0.000 0.346 31 H C -3.037 172.592 175.328 0.501 0.000 1.138 31 H CA -1.393 54.927 56.048 0.453 0.000 1.273 31 H CB 3.093 33.000 29.762 0.242 0.000 1.926 31 H HN 0.481 nan 8.280 nan 0.000 0.524 32 P HA 0.022 nan 4.420 nan 0.000 0.286 32 P C 0.666 178.069 177.300 0.172 0.000 1.293 32 P CA -0.051 63.153 63.100 0.174 0.000 0.770 32 P CB 0.847 32.618 31.700 0.118 0.000 1.206 33 S N -2.432 113.103 115.700 -0.276 0.000 2.470 33 S HA -0.036 4.434 4.470 0.000 0.000 0.225 33 S C 0.223 174.816 174.600 -0.013 0.000 1.006 33 S CA 0.180 58.096 58.200 -0.473 0.000 0.934 33 S CB -1.104 61.344 63.200 -1.253 0.000 0.778 33 S HN 0.338 nan 8.310 nan 0.000 0.517 34 D N 1.660 122.050 120.400 -0.018 0.000 2.434 34 D HA 0.521 5.162 4.640 0.000 0.000 0.252 34 D C -0.464 175.862 176.300 0.044 0.000 1.185 34 D CA 0.559 54.549 54.000 -0.016 0.000 0.886 34 D CB 0.488 41.254 40.800 -0.056 0.000 1.148 34 D HN 0.431 nan 8.370 nan 0.000 0.483 35 I N 0.744 121.297 120.570 -0.028 0.000 2.828 35 I HA 0.206 4.376 4.170 0.000 0.000 0.295 35 I C -1.660 174.367 176.117 -0.150 0.000 1.459 35 I CA -0.743 60.498 61.300 -0.098 0.000 1.015 35 I CB 1.951 39.731 38.000 -0.365 0.000 1.345 35 I HN 0.219 nan 8.210 nan 0.000 0.449 36 E N 5.917 126.015 120.200 -0.170 0.000 2.158 36 E HA 0.667 5.018 4.350 0.000 0.000 0.271 36 E C -1.937 174.486 176.600 -0.295 0.000 0.911 36 E CA -0.620 55.663 56.400 -0.194 0.000 0.767 36 E CB 1.949 31.571 29.700 -0.131 0.000 1.120 36 E HN 0.400 nan 8.360 nan 0.000 0.405 37 V N 4.789 124.432 119.914 -0.452 0.000 2.525 37 V HA 0.376 4.496 4.120 0.000 0.000 0.299 37 V C -0.856 174.942 176.094 -0.493 0.000 1.034 37 V CA -0.910 61.018 62.300 -0.620 0.000 0.863 37 V CB 1.874 32.945 31.823 -1.254 0.000 0.999 37 V HN 0.729 nan 8.190 nan 0.000 0.423 38 D N 4.063 124.292 120.400 -0.286 0.000 2.481 38 D HA 0.586 5.226 4.640 0.000 0.000 0.244 38 D C -0.715 175.515 176.300 -0.116 0.000 1.057 38 D CA -0.336 53.564 54.000 -0.166 0.000 0.848 38 D CB 2.973 43.709 40.800 -0.106 0.000 1.388 38 D HN 0.306 nan 8.370 nan 0.000 0.475 39 L N 1.841 123.022 121.223 -0.069 0.000 2.295 39 L HA 0.467 4.807 4.340 0.000 0.000 0.285 39 L C -0.291 176.573 176.870 -0.010 0.000 1.035 39 L CA -0.696 54.121 54.840 -0.038 0.000 0.806 39 L CB 1.026 43.061 42.059 -0.041 0.000 1.214 39 L HN 0.124 nan 8.230 nan 0.000 0.426 40 L N 4.136 125.366 121.223 0.012 0.000 2.322 40 L HA 0.501 4.841 4.340 0.000 0.000 0.281 40 L C -0.207 176.653 176.870 -0.017 0.000 1.014 40 L CA -0.540 54.299 54.840 -0.001 0.000 0.815 40 L CB 1.859 43.913 42.059 -0.009 0.000 1.247 40 L HN 0.523 nan 8.230 nan 0.000 0.421 41 K N 4.287 124.635 120.400 -0.088 0.000 2.389 41 K HA 0.261 4.581 4.320 0.000 0.000 0.261 41 K C -0.502 175.960 176.600 -0.230 0.000 1.014 41 K CA -0.440 55.664 56.287 -0.305 0.000 0.920 41 K CB 0.495 32.880 32.500 -0.192 0.000 1.149 41 K HN 0.639 nan 8.250 nan 0.000 0.444 42 N N 3.490 122.038 118.700 -0.252 0.000 2.727 42 N HA -0.192 4.548 4.740 0.000 0.000 0.251 42 N C 0.534 175.997 175.510 -0.078 0.000 1.040 42 N CA 1.348 54.316 53.050 -0.136 0.000 0.712 42 N CB -1.306 37.110 38.487 -0.119 0.000 0.912 42 N HN 1.113 nan 8.380 nan 0.000 0.545 43 G N -0.902 107.861 108.800 -0.062 0.000 2.220 43 G HA2 -0.342 3.618 3.960 0.000 0.000 0.269 43 G HA3 -0.342 3.618 3.960 0.000 0.000 0.269 43 G C -0.143 174.736 174.900 -0.035 0.000 0.977 43 G CA 0.911 45.989 45.100 -0.037 0.000 0.634 43 G HN 0.571 nan 8.290 nan 0.000 0.539 44 E N 0.292 120.466 120.200 -0.043 0.000 2.171 44 E HA 0.387 4.737 4.350 0.000 0.000 0.271 44 E C 0.465 177.048 176.600 -0.029 0.000 0.916 44 E CA -0.941 55.439 56.400 -0.033 0.000 0.774 44 E CB 1.457 31.139 29.700 -0.031 0.000 1.128 44 E HN 0.334 nan 8.360 nan 0.000 0.403 45 R N 2.939 123.425 120.500 -0.024 0.000 2.583 45 R HA 0.028 4.368 4.340 0.000 0.000 0.274 45 R C -0.215 176.078 176.300 -0.012 0.000 0.998 45 R CA 0.308 56.395 56.100 -0.021 0.000 1.081 45 R CB 0.291 30.577 30.300 -0.023 0.000 0.940 45 R HN 0.472 nan 8.270 nan 0.000 0.413 46 I N 4.374 124.941 120.570 -0.005 0.000 2.342 46 I HA 0.036 4.207 4.170 0.000 0.000 0.291 46 I C 1.019 177.137 176.117 0.002 0.000 1.010 46 I CA -0.035 61.268 61.300 0.006 0.000 1.308 46 I CB 1.734 39.745 38.000 0.019 0.000 1.400 46 I HN 0.741 nan 8.210 nan 0.000 0.488 47 E N 3.905 124.107 120.200 0.004 0.000 2.230 47 E HA -0.018 4.332 4.350 0.000 0.000 0.192 47 E C 0.668 177.270 176.600 0.004 0.000 0.987 47 E CA 0.558 56.960 56.400 0.003 0.000 0.841 47 E CB 0.305 30.006 29.700 0.003 0.000 0.783 47 E HN 0.299 nan 8.360 nan 0.000 0.481 48 K N 2.044 122.444 120.400 0.001 0.000 2.535 48 K HA 0.205 4.525 4.320 0.000 0.000 0.242 48 K C -1.309 175.276 176.600 -0.024 0.000 1.210 48 K CA -0.117 56.165 56.287 -0.008 0.000 1.178 48 K CB 0.319 32.816 32.500 -0.004 0.000 1.778 48 K HN -0.099 nan 8.250 nan 0.000 0.372 49 V N 2.563 122.463 119.914 -0.023 0.000 2.448 49 V HA 0.307 4.427 4.120 0.000 0.000 0.295 49 V C 0.111 176.142 176.094 -0.104 0.000 1.025 49 V CA -0.852 61.420 62.300 -0.045 0.000 0.859 49 V CB 1.870 33.719 31.823 0.043 0.000 0.988 49 V HN 0.436 nan 8.190 nan 0.000 0.431 50 E N 2.860 122.834 120.200 -0.377 0.000 2.232 50 E HA 0.687 5.037 4.350 0.000 0.000 0.265 50 E C -1.137 175.076 176.600 -0.646 0.000 1.001 50 E CA -0.718 55.354 56.400 -0.547 0.000 0.870 50 E CB 2.013 31.279 29.700 -0.722 0.000 1.175 50 E HN 0.967 nan 8.360 nan 0.000 0.407 51 H N -2.522 116.252 119.070 -0.495 0.000 2.980 51 H HA 0.430 4.987 4.556 0.000 0.000 0.367 51 H C -0.764 174.504 175.328 -0.101 0.000 1.206 51 H CA -1.072 54.685 56.048 -0.484 0.000 1.126 51 H CB 0.890 29.917 29.762 -1.226 0.000 1.838 51 H HN 0.419 nan 8.280 nan 0.000 0.552 52 S N 0.626 116.386 115.700 0.100 0.000 2.608 52 S HA 0.114 4.584 4.470 0.000 0.000 0.261 52 S C -0.309 174.335 174.600 0.073 0.000 1.314 52 S CA -0.782 57.475 58.200 0.095 0.000 0.992 52 S CB 0.438 63.736 63.200 0.164 0.000 0.935 52 S HN 0.679 nan 8.310 nan 0.000 0.564 53 D N 0.895 121.317 120.400 0.036 0.000 2.350 53 D HA 0.182 4.822 4.640 0.000 0.000 0.249 53 D C 0.131 176.453 176.300 0.037 0.000 1.119 53 D CA -0.374 53.648 54.000 0.036 0.000 0.886 53 D CB 0.550 41.354 40.800 0.006 0.000 1.195 53 D HN 0.474 nan 8.370 nan 0.000 0.437 54 L N 2.206 123.466 121.223 0.061 0.000 2.640 54 L HA -0.014 4.326 4.340 0.000 0.000 0.280 54 L C 0.208 177.066 176.870 -0.019 0.000 1.229 54 L CA 1.121 55.984 54.840 0.039 0.000 0.919 54 L CB 0.013 42.103 42.059 0.052 0.000 1.168 54 L HN 0.297 nan 8.230 nan 0.000 0.496 55 S N 3.699 119.285 115.700 -0.190 0.000 2.720 55 S HA 0.891 5.361 4.470 0.000 0.000 0.287 55 S C -1.146 173.205 174.600 -0.415 0.000 1.168 55 S CA -0.447 57.509 58.200 -0.405 0.000 0.832 55 S CB 0.928 63.770 63.200 -0.595 0.000 1.166 55 S HN 0.543 nan 8.310 nan 0.000 0.493 56 F N -0.686 119.095 119.950 -0.283 0.000 2.662 56 F HA 0.827 5.354 4.527 0.000 0.000 0.312 56 F C -0.154 175.695 175.800 0.081 0.000 1.113 56 F CA -0.945 56.952 58.000 -0.172 0.000 0.951 56 F CB 0.785 39.542 39.000 -0.404 0.000 1.344 56 F HN 0.393 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 0.228 4.698 4.470 0.000 0.000 0.272 57 S C 0.995 175.598 174.600 0.004 0.000 1.174 57 S CA -0.478 57.814 58.200 0.153 0.000 1.004 57 S CB 1.197 64.454 63.200 0.096 0.000 1.077 57 S HN 0.773 nan 8.310 nan 0.000 0.553 58 K N 1.601 121.937 120.400 -0.106 0.000 2.152 58 K HA -0.144 4.176 4.320 0.000 0.000 0.206 58 K C 0.902 177.256 176.600 -0.411 0.000 1.048 58 K CA 1.888 58.021 56.287 -0.257 0.000 0.933 58 K CB -0.449 31.948 32.500 -0.172 0.000 0.721 58 K HN 0.642 nan 8.250 nan 0.000 0.447 59 D N -2.124 118.142 120.400 -0.223 0.000 2.319 59 D HA -0.086 4.554 4.640 0.000 0.000 0.230 59 D C -0.126 176.147 176.300 -0.045 0.000 1.094 59 D CA 0.009 53.918 54.000 -0.153 0.000 0.856 59 D CB -0.594 40.187 40.800 -0.031 0.000 0.915 59 D HN 0.475 nan 8.370 nan 0.000 0.517 60 W N 0.058 121.313 121.300 -0.075 0.000 1.828 60 W HA -0.282 4.378 4.660 0.000 0.000 0.253 60 W C 0.268 176.553 176.519 -0.389 0.000 1.019 60 W CA 0.450 57.613 57.345 -0.304 0.000 0.447 60 W CB -2.395 26.857 29.460 -0.346 0.000 2.033 60 W HN 0.201 nan 8.180 nan 0.000 1.268 61 S N 0.642 116.325 115.700 -0.029 0.000 2.565 61 S HA 0.630 5.101 4.470 0.000 0.000 0.274 61 S C -0.190 174.273 174.600 -0.229 0.000 1.309 61 S CA -0.715 57.432 58.200 -0.089 0.000 1.043 61 S CB 0.833 64.046 63.200 0.021 0.000 0.939 61 S HN 0.064 nan 8.310 nan 0.000 0.504 62 F N 1.934 121.673 119.950 -0.353 0.000 2.382 62 F HA 0.509 5.036 4.527 0.000 0.000 0.331 62 F C 0.290 175.750 175.800 -0.566 0.000 1.121 62 F CA -0.534 57.114 58.000 -0.587 0.000 1.183 62 F CB 0.656 39.039 39.000 -1.027 0.000 1.207 62 F HN 0.749 nan 8.300 nan 0.000 0.555 63 Y N -0.200 120.085 120.300 -0.026 0.000 2.534 63 Y HA 0.831 5.381 4.550 0.000 0.000 0.345 63 Y C -1.974 174.073 175.900 0.246 0.000 1.031 63 Y CA -1.713 56.438 58.100 0.084 0.000 1.022 63 Y CB 1.168 39.636 38.460 0.014 0.000 1.292 63 Y HN 0.443 nan 8.280 nan 0.000 0.459 64 L N 4.021 125.503 121.223 0.433 0.000 2.422 64 L HA 0.516 4.856 4.340 0.000 0.000 0.264 64 L C -1.581 175.568 176.870 0.465 0.000 0.984 64 L CA -1.124 53.952 54.840 0.394 0.000 0.819 64 L CB 2.504 44.803 42.059 0.399 0.000 1.330 64 L HN 0.734 nan 8.230 nan 0.000 0.410 65 L N 2.606 124.097 121.223 0.448 0.000 2.280 65 L HA 0.511 4.851 4.340 0.000 0.000 0.287 65 L C -1.244 175.834 176.870 0.346 0.000 1.023 65 L CA 0.062 55.198 54.840 0.493 0.000 0.819 65 L CB 0.727 43.037 42.059 0.418 0.000 1.212 65 L HN 0.256 nan 8.230 nan 0.000 0.420 66 Y N 5.438 125.924 120.300 0.310 0.000 2.334 66 Y HA 0.608 5.159 4.550 0.000 0.000 0.328 66 Y C -0.498 175.543 175.900 0.235 0.000 1.130 66 Y CA -0.010 58.219 58.100 0.214 0.000 1.163 66 Y CB 1.360 39.866 38.460 0.076 0.000 1.207 66 Y HN 0.602 nan 8.280 nan 0.000 0.471 67 Y N -1.109 119.278 120.300 0.145 0.000 2.624 67 Y HA 0.763 5.313 4.550 0.000 0.000 0.334 67 Y C -1.013 174.958 175.900 0.118 0.000 1.155 67 Y CA -1.322 56.830 58.100 0.086 0.000 1.046 67 Y CB 1.726 40.233 38.460 0.078 0.000 1.316 67 Y HN 0.535 nan 8.280 nan 0.000 0.457 68 T N 0.749 115.429 114.554 0.211 0.000 2.885 68 T HA 0.308 4.658 4.350 0.000 0.000 0.322 68 T C -1.691 173.022 174.700 0.021 0.000 1.387 68 T CA -0.755 61.399 62.100 0.090 0.000 1.041 68 T CB 1.505 70.358 68.868 -0.025 0.000 1.287 68 T HN 0.797 nan 8.240 nan 0.000 0.491 69 E N 2.134 122.236 120.200 -0.162 0.000 2.360 69 E HA 0.497 4.847 4.350 0.000 0.000 0.269 69 E C -0.688 175.860 176.600 -0.086 0.000 1.022 69 E CA -0.118 56.013 56.400 -0.448 0.000 0.887 69 E CB 0.491 29.912 29.700 -0.464 0.000 0.990 69 E HN 0.414 nan 8.360 nan 0.000 0.426 70 F N -1.080 118.639 119.950 -0.385 0.000 2.668 70 F HA 0.481 5.008 4.527 0.000 0.000 0.309 70 F C -1.115 174.537 175.800 -0.247 0.000 1.117 70 F CA -1.325 56.499 58.000 -0.292 0.000 0.951 70 F CB 1.217 39.956 39.000 -0.434 0.000 1.323 70 F HN 0.055 nan 8.300 nan 0.000 0.451 71 T N 3.961 118.264 114.554 -0.419 0.000 2.893 71 T HA 0.481 4.832 4.350 0.000 0.000 0.324 71 T C -2.687 171.748 174.700 -0.443 0.000 1.082 71 T CA -1.096 60.719 62.100 -0.475 0.000 0.983 71 T CB 1.024 69.771 68.868 -0.201 0.000 1.005 71 T HN 0.373 nan 8.240 nan 0.000 0.475 72 P HA 0.259 nan 4.420 nan 0.000 0.270 72 P C -0.183 177.139 177.300 0.036 0.000 1.221 72 P CA -0.019 62.945 63.100 -0.227 0.000 0.788 72 P CB 0.514 32.148 31.700 -0.109 0.000 0.904 73 T N -0.603 114.077 114.554 0.211 0.000 2.840 73 T HA 0.087 4.437 4.350 0.000 0.000 0.317 73 T C 0.667 175.479 174.700 0.186 0.000 1.401 73 T CA -0.484 61.714 62.100 0.163 0.000 1.028 73 T CB 1.547 70.513 68.868 0.164 0.000 1.317 73 T HN 0.455 nan 8.240 nan 0.000 0.495 74 E N 0.875 121.146 120.200 0.119 0.000 2.072 74 E HA -0.136 4.214 4.350 0.000 0.000 0.191 74 E C 1.751 178.414 176.600 0.105 0.000 0.985 74 E CA 1.135 57.595 56.400 0.100 0.000 0.801 74 E CB 0.164 29.901 29.700 0.062 0.000 0.750 74 E HN 0.455 nan 8.360 nan 0.000 0.452 75 K N 0.320 120.778 120.400 0.096 0.000 2.166 75 K HA 0.018 4.338 4.320 0.000 0.000 0.201 75 K C 0.230 176.885 176.600 0.091 0.000 1.052 75 K CA 0.259 56.592 56.287 0.076 0.000 0.969 75 K CB -0.409 32.121 32.500 0.050 0.000 0.761 75 K HN -0.052 nan 8.250 nan 0.000 0.459 76 D N 3.010 123.485 120.400 0.125 0.000 2.458 76 D HA 0.067 4.707 4.640 0.000 0.000 0.243 76 D C -0.491 175.891 176.300 0.136 0.000 1.146 76 D CA 0.542 54.593 54.000 0.086 0.000 0.877 76 D CB 0.684 41.567 40.800 0.139 0.000 1.176 76 D HN 0.159 nan 8.370 nan 0.000 0.461 77 E N 1.366 121.541 120.200 -0.042 0.000 2.183 77 E HA 0.427 4.777 4.350 0.000 0.000 0.271 77 E C -0.801 175.716 176.600 -0.139 0.000 0.919 77 E CA -0.672 55.764 56.400 0.060 0.000 0.781 77 E CB 1.434 31.159 29.700 0.041 0.000 1.140 77 E HN 0.347 nan 8.360 nan 0.000 0.402 78 Y N 0.486 120.946 120.300 0.267 0.000 2.570 78 Y HA 0.762 5.312 4.550 0.000 0.000 0.345 78 Y C -0.034 175.967 175.900 0.169 0.000 1.014 78 Y CA -0.841 57.354 58.100 0.159 0.000 1.063 78 Y CB 2.344 40.823 38.460 0.031 0.000 1.272 78 Y HN 0.622 nan 8.280 nan 0.000 0.477 79 A N 0.298 123.252 122.820 0.223 0.000 2.601 79 A HA 0.640 4.960 4.320 0.000 0.000 0.291 79 A C -1.998 175.632 177.584 0.076 0.000 1.075 79 A CA -0.737 51.392 52.037 0.153 0.000 0.671 79 A CB 1.077 20.137 19.000 0.100 0.000 1.277 79 A HN 0.831 nan 8.150 nan 0.000 0.417 80 c N 0.878 119.513 118.600 0.058 0.000 2.345 80 c HA 0.825 5.395 4.570 0.000 0.000 0.323 80 c C 0.009 174.089 174.090 -0.017 0.000 1.276 80 c CA -0.447 55.884 56.329 0.004 0.000 1.543 80 c CB 0.308 42.825 42.510 0.013 0.000 2.211 80 c HN 0.870 nan 8.230 nan 0.000 0.493 81 R N 4.835 125.301 120.500 -0.056 0.000 2.343 81 R HA 0.755 5.095 4.340 0.000 0.000 0.320 81 R C -1.626 174.609 176.300 -0.110 0.000 0.956 81 R CA -0.303 55.759 56.100 -0.063 0.000 0.836 81 R CB 1.267 31.534 30.300 -0.055 0.000 1.151 81 R HN 0.658 nan 8.270 nan 0.000 0.450 82 V N 4.276 124.132 119.914 -0.097 0.000 2.540 82 V HA 0.391 4.511 4.120 0.000 0.000 0.302 82 V C -0.719 175.320 176.094 -0.092 0.000 1.035 82 V CA -0.926 61.294 62.300 -0.133 0.000 0.873 82 V CB 1.906 33.645 31.823 -0.139 0.000 0.992 82 V HN 0.744 nan 8.190 nan 0.000 0.428 83 N N 2.447 121.087 118.700 -0.099 0.000 2.258 83 N HA 0.542 5.282 4.740 0.000 0.000 0.299 83 N C -1.306 174.200 175.510 -0.007 0.000 1.047 83 N CA -0.444 52.576 53.050 -0.049 0.000 0.814 83 N CB 1.562 40.015 38.487 -0.057 0.000 1.413 83 N HN 0.898 nan 8.380 nan 0.000 0.478 84 H N 1.633 120.644 119.070 -0.098 0.000 3.064 84 H HA 0.159 4.716 4.556 0.000 0.000 0.352 84 H C 0.690 175.999 175.328 -0.033 0.000 1.260 84 H CA -0.422 55.575 56.048 -0.085 0.000 1.160 84 H CB 1.433 31.129 29.762 -0.110 0.000 1.879 84 H HN 0.277 nan 8.280 nan 0.000 0.544 85 V N 1.256 120.845 119.914 -0.541 0.000 2.546 85 V HA -0.213 3.907 4.120 0.000 0.000 0.254 85 V C 1.867 177.918 176.094 -0.072 0.000 1.076 85 V CA 2.450 64.587 62.300 -0.271 0.000 1.087 85 V CB -1.643 30.006 31.823 -0.289 0.000 0.674 85 V HN 0.799 nan 8.190 nan 0.000 0.470 86 T N -1.954 112.653 114.554 0.089 0.000 3.160 86 T HA 0.275 4.625 4.350 0.000 0.000 0.257 86 T C 0.474 175.242 174.700 0.114 0.000 1.147 86 T CA 0.245 62.447 62.100 0.169 0.000 1.064 86 T CB -0.626 68.419 68.868 0.295 0.000 0.949 86 T HN 0.477 nan 8.240 nan 0.000 0.526 87 L N 2.143 123.417 121.223 0.085 0.000 2.313 87 L HA 0.399 4.739 4.340 0.000 0.000 0.283 87 L C 1.542 178.425 176.870 0.022 0.000 1.013 87 L CA -0.732 54.138 54.840 0.051 0.000 0.816 87 L CB 1.885 43.973 42.059 0.048 0.000 1.236 87 L HN 0.169 nan 8.230 nan 0.000 0.419 88 S N 1.855 117.566 115.700 0.018 0.000 2.423 88 S HA -0.100 4.370 4.470 0.000 0.000 0.231 88 S C 0.440 175.040 174.600 0.001 0.000 1.014 88 S CA 0.460 58.665 58.200 0.008 0.000 0.965 88 S CB -0.136 63.069 63.200 0.009 0.000 0.785 88 S HN 0.757 nan 8.310 nan 0.000 0.495 89 Q N -0.631 119.171 119.800 0.003 0.000 2.482 89 Q HA 0.584 4.925 4.340 0.000 0.000 0.286 89 Q C -3.521 172.476 176.000 -0.005 0.000 1.007 89 Q CA -2.492 53.309 55.803 -0.004 0.000 0.801 89 Q CB 0.549 29.285 28.738 -0.003 0.000 1.455 89 Q HN -0.079 nan 8.270 nan 0.000 0.398 90 P HA -0.024 nan 4.420 nan 0.000 0.262 90 P C -1.159 176.133 177.300 -0.014 0.000 1.182 90 P CA 0.114 63.201 63.100 -0.021 0.000 0.761 90 P CB 0.363 32.045 31.700 -0.029 0.000 0.795 91 K N 4.443 124.834 120.400 -0.015 0.000 2.248 91 K HA 0.351 4.671 4.320 0.000 0.000 0.281 91 K C -0.774 175.822 176.600 -0.007 0.000 1.054 91 K CA -0.009 56.275 56.287 -0.005 0.000 0.903 91 K CB -0.094 32.406 32.500 -0.001 0.000 1.077 91 K HN 0.339 nan 8.250 nan 0.000 0.474 92 I N 5.391 125.964 120.570 0.005 0.000 2.330 92 I HA 0.257 4.427 4.170 0.000 0.000 0.289 92 I C -0.805 175.330 176.117 0.032 0.000 1.001 92 I CA -1.261 60.046 61.300 0.012 0.000 1.193 92 I CB 1.722 39.729 38.000 0.011 0.000 1.345 92 I HN 0.273 nan 8.210 nan 0.000 0.461 93 V N 6.903 126.845 119.914 0.046 0.000 2.384 93 V HA 0.287 4.407 4.120 0.000 0.000 0.287 93 V C 0.147 176.305 176.094 0.107 0.000 1.020 93 V CA -0.941 61.404 62.300 0.074 0.000 0.850 93 V CB 1.469 33.345 31.823 0.088 0.000 0.987 93 V HN 0.639 nan 8.190 nan 0.000 0.436 94 K N 3.500 123.965 120.400 0.109 0.000 2.298 94 K HA 0.168 4.488 4.320 0.000 0.000 0.280 94 K C -0.480 176.249 176.600 0.215 0.000 1.032 94 K CA -0.393 55.982 56.287 0.148 0.000 0.958 94 K CB 1.050 33.610 32.500 0.099 0.000 0.978 94 K HN 0.696 nan 8.250 nan 0.000 0.472 95 W N 4.513 125.871 121.300 0.097 0.000 2.368 95 W HA 0.016 4.676 4.660 0.000 0.000 0.316 95 W C -0.460 176.131 176.519 0.120 0.000 1.375 95 W CA -0.004 57.407 57.345 0.111 0.000 1.261 95 W CB 0.322 29.851 29.460 0.114 0.000 1.298 95 W HN 0.440 nan 8.180 nan 0.000 0.539 96 D N 5.733 125.889 120.400 -0.406 0.000 2.344 96 D HA 0.151 4.791 4.640 0.000 0.000 0.239 96 D C 1.355 177.170 176.300 -0.808 0.000 1.064 96 D CA -0.589 53.092 54.000 -0.531 0.000 0.829 96 D CB 1.208 41.887 40.800 -0.202 0.000 1.129 96 D HN 0.667 nan 8.370 nan 0.000 0.506 97 R N 2.108 122.014 120.500 -0.990 0.000 2.341 97 R HA -0.017 4.324 4.340 0.000 0.000 0.213 97 R C -0.242 175.945 176.300 -0.190 0.000 1.082 97 R CA 0.800 56.507 56.100 -0.655 0.000 1.017 97 R CB 0.160 30.165 30.300 -0.493 0.000 0.860 97 R HN 0.176 nan 8.270 nan 0.000 0.473 98 D N 0.080 120.373 120.400 -0.179 0.000 2.402 98 D HA 0.243 4.883 4.640 0.000 0.000 0.216 98 D C 0.260 176.540 176.300 -0.034 0.000 1.128 98 D CA 0.317 54.276 54.000 -0.070 0.000 0.833 98 D CB 0.451 41.209 40.800 -0.069 0.000 0.971 98 D HN 0.254 nan 8.370 nan 0.000 0.503 99 M N 0.000 119.585 119.600 -0.025 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.313 55.300 0.021 0.000 0.988 99 M CB 0.000 32.608 32.600 0.014 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411