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 1zt4_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 0.000 176.385 176.300 0.141 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 0 M CB 0.000 32.564 32.600 -0.059 0.000 1.302 1 I N 0.379 121.031 120.570 0.136 0.000 3.309 1 I HA 0.160 4.330 4.170 0.000 0.000 0.287 1 I C 0.397 176.606 176.117 0.152 0.000 1.221 1 I CA 0.637 62.037 61.300 0.167 0.000 1.575 1 I CB -0.488 37.567 38.000 0.092 0.000 1.254 1 I HN 0.648 nan 8.210 nan 0.000 0.600 2 Q N 0.600 120.486 119.800 0.143 0.000 2.342 2 Q HA 0.297 4.637 4.340 0.000 0.000 0.261 2 Q C 0.453 176.524 176.000 0.118 0.000 0.841 2 Q CA -0.157 55.709 55.803 0.105 0.000 0.969 2 Q CB 0.763 29.530 28.738 0.048 0.000 1.136 2 Q HN 0.538 nan 8.270 nan 0.000 0.528 3 R N 1.741 122.327 120.500 0.143 0.000 2.248 3 R HA 0.194 4.534 4.340 0.000 0.000 0.328 3 R C -0.345 176.049 176.300 0.156 0.000 1.067 3 R CA 0.180 56.360 56.100 0.134 0.000 0.924 3 R CB 1.027 31.402 30.300 0.125 0.000 1.013 3 R HN -0.139 nan 8.270 nan 0.000 0.454 4 T N 5.113 119.731 114.554 0.106 0.000 2.845 4 T HA 0.329 4.679 4.350 0.000 0.000 0.288 4 T C -2.113 172.609 174.700 0.035 0.000 0.980 4 T CA -2.145 59.986 62.100 0.053 0.000 1.071 4 T CB 0.807 69.714 68.868 0.065 0.000 0.941 4 T HN 0.361 nan 8.240 nan 0.000 0.487 5 P HA 0.107 nan 4.420 nan 0.000 0.266 5 P C -0.954 176.351 177.300 0.009 0.000 1.193 5 P CA -0.049 63.030 63.100 -0.035 0.000 0.770 5 P CB 0.477 31.968 31.700 -0.348 0.000 0.836 6 K N 3.624 124.060 120.400 0.060 0.000 2.307 6 K HA 0.440 4.760 4.320 0.000 0.000 0.263 6 K C -0.564 176.074 176.600 0.065 0.000 0.973 6 K CA -0.741 55.587 56.287 0.068 0.000 0.846 6 K CB 0.497 33.058 32.500 0.101 0.000 1.100 6 K HN 0.405 nan 8.250 nan 0.000 0.438 7 I N 3.699 124.307 120.570 0.062 0.000 2.392 7 I HA 0.272 4.442 4.170 0.000 0.000 0.295 7 I C -0.415 175.793 176.117 0.151 0.000 0.985 7 I CA -0.741 60.608 61.300 0.082 0.000 1.221 7 I CB 1.806 39.828 38.000 0.038 0.000 1.366 7 I HN 0.532 nan 8.210 nan 0.000 0.467 8 Q N 4.939 124.880 119.800 0.234 0.000 2.284 8 Q HA 0.556 4.896 4.340 0.000 0.000 0.269 8 Q C -1.547 174.700 176.000 0.411 0.000 1.026 8 Q CA -0.684 55.302 55.803 0.305 0.000 0.831 8 Q CB 3.424 32.350 28.738 0.314 0.000 1.322 8 Q HN 0.393 nan 8.270 nan 0.000 0.419 9 V N 3.089 123.238 119.914 0.391 0.000 2.581 9 V HA 0.708 4.828 4.120 0.000 0.000 0.303 9 V C -0.941 175.479 176.094 0.543 0.000 1.041 9 V CA -0.593 61.907 62.300 0.332 0.000 0.907 9 V CB 0.827 32.816 31.823 0.276 0.000 0.994 9 V HN 0.780 nan 8.190 nan 0.000 0.442 10 Y N 0.688 121.059 120.300 0.118 0.000 2.713 10 Y HA 0.750 5.300 4.550 -0.000 0.000 0.335 10 Y C -0.552 175.329 175.900 -0.032 0.000 1.222 10 Y CA -1.167 57.033 58.100 0.167 0.000 1.061 10 Y CB 1.260 39.806 38.460 0.143 0.000 1.314 10 Y HN 0.344 nan 8.280 nan 0.000 0.453 11 S N 0.597 116.431 115.700 0.223 0.000 2.509 11 S HA 0.340 4.810 4.470 0.000 0.000 0.297 11 S C 0.635 175.358 174.600 0.205 0.000 1.118 11 S CA -0.930 57.338 58.200 0.114 0.000 1.074 11 S CB 1.736 65.121 63.200 0.308 0.000 1.038 11 S HN 0.781 nan 8.310 nan 0.000 0.498 12 R N 1.452 122.074 120.500 0.205 0.000 2.148 12 R HA 0.019 4.359 4.340 0.000 0.000 0.227 12 R C -0.244 176.113 176.300 0.095 0.000 1.103 12 R CA 1.730 57.950 56.100 0.199 0.000 0.983 12 R CB -0.215 30.285 30.300 0.333 0.000 0.874 12 R HN 0.745 nan 8.270 nan 0.000 0.451 13 H N -1.819 117.375 119.070 0.207 0.000 2.928 13 H HA 0.415 4.971 4.556 -0.000 0.000 0.371 13 H C -2.563 172.874 175.328 0.181 0.000 1.186 13 H CA -2.341 53.808 56.048 0.167 0.000 1.134 13 H CB 1.886 31.730 29.762 0.136 0.000 1.824 13 H HN -0.116 nan 8.280 nan 0.000 0.554 14 P HA 0.077 nan 4.420 nan 0.000 0.261 14 P C -0.836 176.595 177.300 0.218 0.000 1.203 14 P CA 0.035 63.261 63.100 0.211 0.000 0.767 14 P CB 0.164 31.956 31.700 0.153 0.000 0.785 15 A N 3.631 126.618 122.820 0.279 0.000 2.591 15 A HA 0.035 4.355 4.320 0.000 0.000 0.244 15 A C 0.585 178.250 177.584 0.134 0.000 1.031 15 A CA 0.808 53.008 52.037 0.272 0.000 0.767 15 A CB -0.506 18.714 19.000 0.367 0.000 0.942 15 A HN 0.516 nan 8.150 nan 0.000 0.514 16 E N 2.875 123.111 120.200 0.061 0.000 2.761 16 E HA 0.154 4.504 4.350 0.000 0.000 0.266 16 E C -0.728 175.860 176.600 -0.019 0.000 1.097 16 E CA -0.236 56.176 56.400 0.020 0.000 0.773 16 E CB -0.294 29.410 29.700 0.006 0.000 1.453 16 E HN 0.742 nan 8.360 nan 0.000 0.388 17 N N 2.465 121.170 118.700 0.007 0.000 2.142 17 N HA 0.017 4.757 4.740 0.000 0.000 0.282 17 N C 0.935 176.428 175.510 -0.028 0.000 1.342 17 N CA 1.346 54.395 53.050 -0.002 0.000 0.831 17 N CB 0.375 38.876 38.487 0.022 0.000 1.083 17 N HN 0.824 nan 8.380 nan 0.000 0.492 18 G N 1.878 110.646 108.800 -0.054 0.000 2.284 18 G HA2 -0.317 3.643 3.960 0.000 0.000 0.230 18 G HA3 -0.317 3.643 3.960 0.000 0.000 0.230 18 G C 0.195 175.043 174.900 -0.087 0.000 1.021 18 G CA 0.029 45.095 45.100 -0.056 0.000 0.619 18 G HN 0.588 nan 8.290 nan 0.000 0.510 19 K N 1.535 121.874 120.400 -0.102 0.000 2.174 19 K HA 0.584 4.904 4.320 0.000 0.000 0.275 19 K C 0.806 177.284 176.600 -0.203 0.000 1.015 19 K CA 0.275 56.488 56.287 -0.122 0.000 0.933 19 K CB 0.955 33.402 32.500 -0.089 0.000 1.025 19 K HN 0.211 nan 8.250 nan 0.000 0.463 20 S N 2.690 118.269 115.700 -0.202 0.000 2.573 20 S HA 0.102 4.572 4.470 0.000 0.000 0.277 20 S C -0.354 174.058 174.600 -0.313 0.000 1.346 20 S CA -0.188 57.849 58.200 -0.271 0.000 1.034 20 S CB 0.232 63.295 63.200 -0.228 0.000 0.879 20 S HN 0.812 nan 8.310 nan 0.000 0.528 21 N N 0.883 119.341 118.700 -0.402 0.000 3.261 21 N HA 0.355 5.095 4.740 0.000 0.000 0.248 21 N C -2.208 173.187 175.510 -0.192 0.000 1.498 21 N CA -0.451 52.459 53.050 -0.232 0.000 0.884 21 N CB 0.622 38.997 38.487 -0.187 0.000 1.428 21 N HN 0.502 nan 8.380 nan 0.000 0.517 22 F N 0.943 121.099 119.950 0.344 0.000 2.520 22 F HA 0.533 5.060 4.527 -0.000 0.000 0.322 22 F C 0.075 175.789 175.800 -0.143 0.000 1.103 22 F CA -0.744 57.365 58.000 0.181 0.000 0.926 22 F CB 1.563 40.638 39.000 0.125 0.000 1.154 22 F HN 0.240 nan 8.300 nan 0.000 0.453 23 L N 4.539 125.486 121.223 -0.461 0.000 2.282 23 L HA 0.546 4.886 4.340 0.000 0.000 0.288 23 L C -0.966 175.649 176.870 -0.425 0.000 1.033 23 L CA -0.304 53.983 54.840 -0.921 0.000 0.807 23 L CB 0.471 41.664 42.059 -1.444 0.000 1.209 23 L HN 0.453 nan 8.230 nan 0.000 0.423 24 N N 3.661 122.053 118.700 -0.513 0.000 2.361 24 N HA 0.472 5.212 4.740 0.000 0.000 0.302 24 N C -1.408 173.819 175.510 -0.471 0.000 1.074 24 N CA -0.325 52.416 53.050 -0.515 0.000 0.850 24 N CB 1.846 39.725 38.487 -1.013 0.000 1.228 24 N HN 0.642 nan 8.380 nan 0.000 0.491 25 c N 3.327 121.842 118.600 -0.142 0.000 2.442 25 c HA 0.416 4.986 4.570 0.000 0.000 0.335 25 c C -1.255 172.984 174.090 0.249 0.000 1.134 25 c CA -0.778 55.577 56.329 0.044 0.000 1.344 25 c CB -1.106 41.435 42.510 0.051 0.000 1.956 25 c HN 0.703 nan 8.230 nan 0.000 0.438 26 Y N 5.976 126.398 120.300 0.203 0.000 2.434 26 Y HA 0.617 5.168 4.550 0.000 0.000 0.341 26 Y C -0.267 175.769 175.900 0.226 0.000 0.965 26 Y CA -0.321 57.938 58.100 0.265 0.000 1.205 26 Y CB 0.994 39.661 38.460 0.346 0.000 1.121 26 Y HN 0.556 nan 8.280 nan 0.000 0.507 27 V N 6.361 126.224 119.914 -0.085 0.000 2.481 27 V HA 0.659 4.779 4.120 0.000 0.000 0.286 27 V C -0.198 175.806 176.094 -0.150 0.000 1.042 27 V CA -0.133 62.107 62.300 -0.100 0.000 0.928 27 V CB 1.066 32.809 31.823 -0.134 0.000 0.986 27 V HN 0.868 nan 8.190 nan 0.000 0.462 28 S N 1.979 117.695 115.700 0.027 0.000 2.776 28 S HA 0.729 5.199 4.470 0.000 0.000 0.292 28 S C 0.766 175.573 174.600 0.346 0.000 1.187 28 S CA -0.094 58.198 58.200 0.154 0.000 0.834 28 S CB 1.248 64.403 63.200 -0.076 0.000 1.199 28 S HN 2.079 nan 8.310 nan 0.000 0.514 29 G N 0.545 109.478 108.800 0.222 0.000 2.352 29 G HA2 -0.249 3.711 3.960 0.000 0.000 0.295 29 G HA3 -0.249 3.711 3.960 0.000 0.000 0.295 29 G C -0.067 174.942 174.900 0.181 0.000 0.991 29 G CA 1.341 46.536 45.100 0.157 0.000 0.796 29 G HN 1.380 nan 8.290 nan 0.000 0.511 30 F N -2.119 117.881 119.950 0.084 0.000 2.377 30 F HA 0.913 5.440 4.527 -0.000 0.000 0.335 30 F C 0.326 176.308 175.800 0.303 0.000 1.099 30 F CA -1.989 56.030 58.000 0.031 0.000 1.072 30 F CB 1.111 39.950 39.000 -0.270 0.000 1.417 30 F HN 0.280 nan 8.300 nan 0.000 0.495 31 H N -0.736 118.515 119.070 0.302 0.000 2.987 31 H HA 0.235 4.791 4.556 0.000 0.000 0.285 31 H C -3.246 172.365 175.328 0.471 0.000 1.176 31 H CA -1.315 54.966 56.048 0.388 0.000 1.596 31 H CB 2.042 31.915 29.762 0.184 0.000 2.044 31 H HN 0.378 nan 8.280 nan 0.000 0.500 32 P HA 0.075 nan 4.420 nan 0.000 0.282 32 P C 0.837 178.151 177.300 0.024 0.000 1.286 32 P CA 0.374 63.536 63.100 0.102 0.000 0.777 32 P CB 0.610 32.345 31.700 0.059 0.000 1.184 33 S N -2.146 113.195 115.700 -0.598 0.000 2.383 33 S HA -0.096 4.374 4.470 0.000 0.000 0.227 33 S C 0.503 175.054 174.600 -0.082 0.000 1.026 33 S CA 0.778 58.525 58.200 -0.755 0.000 0.981 33 S CB -1.160 61.296 63.200 -1.241 0.000 0.818 33 S HN 0.399 nan 8.310 nan 0.000 0.472 34 D N 1.786 122.142 120.400 -0.074 0.000 2.533 34 D HA 0.338 4.978 4.640 0.000 0.000 0.236 34 D C -0.209 176.137 176.300 0.076 0.000 1.137 34 D CA 0.909 54.896 54.000 -0.022 0.000 0.867 34 D CB 0.554 41.315 40.800 -0.065 0.000 1.170 34 D HN 0.415 nan 8.370 nan 0.000 0.474 35 I N 0.469 121.062 120.570 0.039 0.000 2.739 35 I HA 0.078 4.248 4.170 0.000 0.000 0.295 35 I C -1.705 174.381 176.117 -0.052 0.000 1.677 35 I CA -0.524 60.783 61.300 0.011 0.000 0.976 35 I CB 2.173 40.144 38.000 -0.048 0.000 1.430 35 I HN 0.215 nan 8.210 nan 0.000 0.525 36 E N 5.310 125.453 120.200 -0.095 0.000 2.222 36 E HA 0.727 5.077 4.350 0.000 0.000 0.267 36 E C -2.028 174.439 176.600 -0.223 0.000 0.884 36 E CA -0.631 55.699 56.400 -0.118 0.000 0.764 36 E CB 2.432 32.084 29.700 -0.079 0.000 1.169 36 E HN 0.389 nan 8.360 nan 0.000 0.413 37 V N 4.242 123.945 119.914 -0.351 0.000 2.668 37 V HA 0.359 4.479 4.120 0.000 0.000 0.304 37 V C -1.013 174.785 176.094 -0.495 0.000 1.071 37 V CA -0.915 61.057 62.300 -0.546 0.000 0.894 37 V CB 2.050 33.252 31.823 -1.036 0.000 1.008 37 V HN 0.694 nan 8.190 nan 0.000 0.425 38 D N 3.824 124.053 120.400 -0.285 0.000 2.575 38 D HA 0.587 5.227 4.640 0.000 0.000 0.236 38 D C -0.828 175.406 176.300 -0.110 0.000 1.075 38 D CA -0.376 53.529 54.000 -0.157 0.000 0.860 38 D CB 3.088 43.838 40.800 -0.083 0.000 1.475 38 D HN 0.297 nan 8.370 nan 0.000 0.474 39 L N 1.986 123.180 121.223 -0.049 0.000 2.282 39 L HA 0.452 4.792 4.340 0.000 0.000 0.288 39 L C -0.196 176.691 176.870 0.027 0.000 1.033 39 L CA -0.630 54.202 54.840 -0.014 0.000 0.807 39 L CB 0.997 43.048 42.059 -0.013 0.000 1.209 39 L HN 0.127 nan 8.230 nan 0.000 0.423 40 L N 3.599 124.853 121.223 0.053 0.000 2.334 40 L HA 0.564 4.904 4.340 0.000 0.000 0.272 40 L C -0.235 176.677 176.870 0.069 0.000 1.020 40 L CA -0.746 54.123 54.840 0.050 0.000 0.812 40 L CB 1.836 43.907 42.059 0.021 0.000 1.264 40 L HN 0.498 nan 8.230 nan 0.000 0.439 41 K N 2.019 122.401 120.400 -0.030 0.000 2.572 41 K HA 0.301 4.621 4.320 0.000 0.000 0.244 41 K C -0.663 175.829 176.600 -0.180 0.000 0.965 41 K CA -0.461 55.683 56.287 -0.238 0.000 0.943 41 K CB 0.484 32.898 32.500 -0.142 0.000 1.154 41 K HN 0.665 nan 8.250 nan 0.000 0.447 42 N N 3.289 121.873 118.700 -0.192 0.000 2.738 42 N HA -0.236 4.504 4.740 0.000 0.000 0.249 42 N C 0.587 176.064 175.510 -0.055 0.000 1.047 42 N CA 1.338 54.326 53.050 -0.104 0.000 0.707 42 N CB -0.985 37.443 38.487 -0.099 0.000 0.937 42 N HN 1.057 nan 8.380 nan 0.000 0.545 43 G N -1.343 107.435 108.800 -0.037 0.000 2.320 43 G HA2 -0.370 3.590 3.960 0.000 0.000 0.242 43 G HA3 -0.370 3.590 3.960 0.000 0.000 0.242 43 G C -0.056 174.834 174.900 -0.017 0.000 1.033 43 G CA 0.488 45.577 45.100 -0.019 0.000 0.620 43 G HN 0.525 nan 8.290 nan 0.000 0.517 44 E N 1.463 121.649 120.200 -0.023 0.000 2.259 44 E HA 0.409 4.759 4.350 0.000 0.000 0.281 44 E C 0.908 177.506 176.600 -0.003 0.000 1.027 44 E CA -0.682 55.710 56.400 -0.013 0.000 0.838 44 E CB 0.561 30.253 29.700 -0.014 0.000 1.066 44 E HN 0.638 nan 8.360 nan 0.000 0.401 45 R N 2.970 123.470 120.500 -0.000 0.000 2.590 45 R HA 0.164 4.504 4.340 0.000 0.000 0.274 45 R C -0.346 175.965 176.300 0.019 0.000 1.061 45 R CA -0.134 55.969 56.100 0.006 0.000 1.081 45 R CB 0.298 30.596 30.300 -0.002 0.000 0.984 45 R HN 0.395 nan 8.270 nan 0.000 0.448 46 I N 3.327 123.916 120.570 0.031 0.000 2.371 46 I HA -0.001 4.169 4.170 0.000 0.000 0.290 46 I C 1.276 177.410 176.117 0.027 0.000 1.028 46 I CA -0.228 61.097 61.300 0.042 0.000 1.345 46 I CB 1.524 39.559 38.000 0.058 0.000 1.407 46 I HN 0.803 nan 8.210 nan 0.000 0.501 47 E N 4.186 124.400 120.200 0.023 0.000 2.077 47 E HA -0.158 4.192 4.350 0.000 0.000 0.193 47 E C 0.392 176.999 176.600 0.012 0.000 0.989 47 E CA 1.260 57.670 56.400 0.016 0.000 0.800 47 E CB 0.039 29.747 29.700 0.013 0.000 0.746 47 E HN 0.311 nan 8.360 nan 0.000 0.452 48 K N 1.175 121.578 120.400 0.006 0.000 2.360 48 K HA 0.155 4.475 4.320 0.000 0.000 0.235 48 K C -0.755 175.825 176.600 -0.033 0.000 1.077 48 K CA -0.315 55.965 56.287 -0.011 0.000 1.035 48 K CB 1.013 33.505 32.500 -0.013 0.000 1.623 48 K HN -0.045 nan 8.250 nan 0.000 0.462 49 V N -1.158 118.738 119.914 -0.029 0.000 2.769 49 V HA 0.657 4.777 4.120 0.000 0.000 0.312 49 V C -0.530 175.486 176.094 -0.130 0.000 1.061 49 V CA -0.682 61.579 62.300 -0.066 0.000 0.931 49 V CB 2.081 33.925 31.823 0.036 0.000 1.010 49 V HN 0.501 nan 8.190 nan 0.000 0.433 50 E N 2.118 122.094 120.200 -0.373 0.000 2.320 50 E HA 0.716 5.066 4.350 0.000 0.000 0.264 50 E C -1.472 174.860 176.600 -0.448 0.000 0.923 50 E CA -0.771 55.339 56.400 -0.483 0.000 0.796 50 E CB 2.368 31.699 29.700 -0.614 0.000 1.262 50 E HN 1.114 nan 8.360 nan 0.000 0.428 51 H N -2.150 116.773 119.070 -0.245 0.000 2.977 51 H HA 0.524 5.080 4.556 0.000 0.000 0.350 51 H C -0.685 174.659 175.328 0.026 0.000 1.238 51 H CA -0.990 54.945 56.048 -0.188 0.000 1.124 51 H CB 0.825 29.925 29.762 -1.103 0.000 1.866 51 H HN 0.453 nan 8.280 nan 0.000 0.550 52 S N -0.130 115.716 115.700 0.243 0.000 2.661 52 S HA 0.219 4.689 4.470 0.000 0.000 0.265 52 S C -0.339 174.397 174.600 0.226 0.000 1.225 52 S CA -0.843 57.455 58.200 0.164 0.000 0.986 52 S CB 0.451 63.727 63.200 0.125 0.000 1.008 52 S HN 0.676 nan 8.310 nan 0.000 0.565 53 D N 1.686 122.159 120.400 0.120 0.000 2.389 53 D HA 0.249 4.889 4.640 0.000 0.000 0.247 53 D C 0.173 176.508 176.300 0.058 0.000 1.128 53 D CA -0.328 53.731 54.000 0.097 0.000 0.884 53 D CB 0.713 41.539 40.800 0.043 0.000 1.194 53 D HN 0.523 nan 8.370 nan 0.000 0.441 54 L N 0.230 121.473 121.223 0.035 0.000 2.380 54 L HA 0.450 4.790 4.340 0.000 0.000 0.273 54 L C 0.022 176.846 176.870 -0.077 0.000 1.138 54 L CA -0.027 54.803 54.840 -0.017 0.000 0.832 54 L CB 0.264 42.324 42.059 0.001 0.000 1.124 54 L HN 0.190 nan 8.230 nan 0.000 0.454 55 S N 3.046 118.556 115.700 -0.317 0.000 2.841 55 S HA 0.944 5.414 4.470 0.000 0.000 0.318 55 S C -0.970 173.326 174.600 -0.507 0.000 1.127 55 S CA -0.488 57.413 58.200 -0.498 0.000 0.883 55 S CB 1.170 63.921 63.200 -0.749 0.000 1.271 55 S HN 0.770 nan 8.310 nan 0.000 0.567 56 F N -0.574 119.113 119.950 -0.439 0.000 2.613 56 F HA 0.810 5.337 4.527 0.000 0.000 0.310 56 F C -0.223 175.575 175.800 -0.004 0.000 1.085 56 F CA -0.918 56.916 58.000 -0.278 0.000 0.945 56 F CB 0.956 39.708 39.000 -0.412 0.000 1.298 56 F HN 0.395 nan 8.300 nan 0.000 0.455 57 S N 0.950 116.860 115.700 0.350 0.000 2.671 57 S HA 0.236 4.706 4.470 0.000 0.000 0.272 57 S C 1.115 175.732 174.600 0.028 0.000 1.174 57 S CA -0.686 57.630 58.200 0.194 0.000 1.004 57 S CB 1.249 64.530 63.200 0.135 0.000 1.077 57 S HN 0.843 nan 8.310 nan 0.000 0.553 58 K N 1.165 121.493 120.400 -0.121 0.000 2.057 58 K HA -0.171 4.149 4.320 0.000 0.000 0.207 58 K C 1.040 177.338 176.600 -0.503 0.000 1.049 58 K CA 1.803 57.892 56.287 -0.330 0.000 0.931 58 K CB -0.443 31.927 32.500 -0.216 0.000 0.714 58 K HN 0.720 nan 8.250 nan 0.000 0.440 59 D N -1.020 119.243 120.400 -0.228 0.000 2.379 59 D HA -0.188 4.452 4.640 0.000 0.000 0.243 59 D C -0.203 176.089 176.300 -0.013 0.000 1.088 59 D CA 0.496 54.425 54.000 -0.118 0.000 0.925 59 D CB -0.646 40.142 40.800 -0.020 0.000 0.888 59 D HN 0.528 nan 8.370 nan 0.000 0.529 60 W N 0.301 121.554 121.300 -0.078 0.000 2.062 60 W HA -0.273 4.387 4.660 0.000 0.000 0.257 60 W C 0.269 176.526 176.519 -0.436 0.000 1.024 60 W CA 0.526 57.679 57.345 -0.320 0.000 0.471 60 W CB -2.571 26.668 29.460 -0.368 0.000 2.039 60 W HN 0.154 nan 8.180 nan 0.000 1.321 61 S N 0.586 116.246 115.700 -0.067 0.000 2.565 61 S HA 0.584 5.054 4.470 0.000 0.000 0.276 61 S C -0.132 174.311 174.600 -0.261 0.000 1.326 61 S CA -0.740 57.377 58.200 -0.139 0.000 1.045 61 S CB 0.790 63.990 63.200 0.000 0.000 0.918 61 S HN 0.059 nan 8.310 nan 0.000 0.505 62 F N 1.646 121.432 119.950 -0.274 0.000 2.406 62 F HA 0.526 5.053 4.527 -0.000 0.000 0.327 62 F C 0.337 175.927 175.800 -0.350 0.000 1.153 62 F CA -0.511 57.228 58.000 -0.436 0.000 1.218 62 F CB 0.457 38.976 39.000 -0.803 0.000 1.215 62 F HN 0.761 nan 8.300 nan 0.000 0.570 63 Y N -0.354 119.987 120.300 0.068 0.000 2.544 63 Y HA 0.804 5.354 4.550 -0.000 0.000 0.342 63 Y C -2.025 173.959 175.900 0.141 0.000 1.062 63 Y CA -1.827 56.320 58.100 0.078 0.000 1.023 63 Y CB 1.081 39.551 38.460 0.016 0.000 1.308 63 Y HN 0.578 nan 8.280 nan 0.000 0.457 64 L N 3.475 124.864 121.223 0.275 0.000 2.466 64 L HA 0.577 4.917 4.340 0.000 0.000 0.258 64 L C -1.934 175.115 176.870 0.298 0.000 0.973 64 L CA -1.197 53.806 54.840 0.273 0.000 0.826 64 L CB 2.706 44.929 42.059 0.273 0.000 1.372 64 L HN 0.813 nan 8.230 nan 0.000 0.409 65 L N 2.672 124.100 121.223 0.343 0.000 2.345 65 L HA 0.503 4.843 4.340 0.000 0.000 0.274 65 L C -1.528 175.531 176.870 0.315 0.000 0.999 65 L CA 0.039 55.110 54.840 0.385 0.000 0.849 65 L CB 1.017 43.273 42.059 0.327 0.000 1.220 65 L HN 0.286 nan 8.230 nan 0.000 0.422 66 Y N 5.172 125.637 120.300 0.275 0.000 2.352 66 Y HA 0.647 5.197 4.550 0.000 0.000 0.326 66 Y C -0.437 175.654 175.900 0.319 0.000 1.166 66 Y CA 0.147 58.427 58.100 0.301 0.000 1.182 66 Y CB 1.453 39.993 38.460 0.133 0.000 1.216 66 Y HN 0.610 nan 8.280 nan 0.000 0.474 67 Y N -1.040 119.323 120.300 0.104 0.000 2.624 67 Y HA 0.724 5.274 4.550 -0.000 0.000 0.334 67 Y C -1.109 174.818 175.900 0.045 0.000 1.155 67 Y CA -1.634 56.472 58.100 0.010 0.000 1.046 67 Y CB 1.471 39.910 38.460 -0.036 0.000 1.316 67 Y HN 0.543 nan 8.280 nan 0.000 0.457 68 T N 0.794 115.373 114.554 0.041 0.000 2.886 68 T HA 0.391 4.741 4.350 0.000 0.000 0.330 68 T C -1.746 173.028 174.700 0.123 0.000 1.488 68 T CA -0.585 61.522 62.100 0.013 0.000 1.054 68 T CB 1.425 70.253 68.868 -0.066 0.000 1.348 68 T HN 1.058 nan 8.240 nan 0.000 0.489 69 E N 3.027 123.276 120.200 0.081 0.000 2.360 69 E HA 0.541 4.891 4.350 0.000 0.000 0.269 69 E C -0.748 175.846 176.600 -0.010 0.000 1.022 69 E CA -0.205 56.074 56.400 -0.202 0.000 0.887 69 E CB 0.194 29.749 29.700 -0.241 0.000 0.990 69 E HN 0.513 nan 8.360 nan 0.000 0.426 70 F N 0.310 120.034 119.950 -0.377 0.000 2.741 70 F HA 0.652 5.179 4.527 -0.000 0.000 0.313 70 F C -1.527 174.113 175.800 -0.267 0.000 1.153 70 F CA -1.288 56.531 58.000 -0.302 0.000 0.931 70 F CB 1.082 39.797 39.000 -0.475 0.000 1.335 70 F HN 0.210 nan 8.300 nan 0.000 0.460 71 T N 3.705 117.970 114.554 -0.482 0.000 2.930 71 T HA 0.446 4.796 4.350 0.000 0.000 0.313 71 T C -2.883 171.597 174.700 -0.367 0.000 1.019 71 T CA -1.035 60.753 62.100 -0.520 0.000 1.004 71 T CB 1.360 70.097 68.868 -0.218 0.000 0.987 71 T HN 0.545 nan 8.240 nan 0.000 0.456 72 P HA 0.246 nan 4.420 nan 0.000 0.268 72 P C -0.516 176.835 177.300 0.086 0.000 1.208 72 P CA -0.049 63.041 63.100 -0.018 0.000 0.777 72 P CB 0.555 32.291 31.700 0.060 0.000 0.875 73 T N -2.577 112.097 114.554 0.200 0.000 3.295 73 T HA 0.205 4.555 4.350 0.000 0.000 0.331 73 T C 0.817 175.594 174.700 0.129 0.000 1.142 73 T CA -0.771 61.402 62.100 0.121 0.000 1.078 73 T CB 1.110 70.035 68.868 0.095 0.000 1.150 73 T HN 0.343 nan 8.240 nan 0.000 0.465 74 E N 1.326 121.576 120.200 0.082 0.000 2.197 74 E HA -0.301 4.049 4.350 0.000 0.000 0.205 74 E C 2.411 179.046 176.600 0.058 0.000 1.029 74 E CA 2.370 58.806 56.400 0.061 0.000 0.828 74 E CB -0.206 29.515 29.700 0.034 0.000 0.737 74 E HN 0.860 nan 8.360 nan 0.000 0.464 75 K N 1.194 121.626 120.400 0.053 0.000 2.067 75 K HA -0.044 4.276 4.320 0.000 0.000 0.203 75 K C 0.737 177.357 176.600 0.034 0.000 1.048 75 K CA 1.396 57.704 56.287 0.035 0.000 0.954 75 K CB -0.524 31.988 32.500 0.021 0.000 0.737 75 K HN 0.043 nan 8.250 nan 0.000 0.444 76 D N 1.452 121.880 120.400 0.046 0.000 2.425 76 D HA 0.206 4.846 4.640 0.000 0.000 0.247 76 D C -0.063 176.257 176.300 0.034 0.000 1.147 76 D CA 0.199 54.190 54.000 -0.016 0.000 0.879 76 D CB 0.848 41.631 40.800 -0.029 0.000 1.179 76 D HN 0.676 nan 8.370 nan 0.000 0.456 77 E N 1.430 121.587 120.200 -0.073 0.000 2.210 77 E HA 0.427 4.777 4.350 0.000 0.000 0.266 77 E C -1.122 175.459 176.600 -0.031 0.000 0.883 77 E CA -0.880 55.567 56.400 0.079 0.000 0.761 77 E CB 1.003 30.744 29.700 0.069 0.000 1.156 77 E HN 0.293 nan 8.360 nan 0.000 0.412 78 Y N 1.522 122.004 120.300 0.304 0.000 2.568 78 Y HA 0.798 5.348 4.550 0.000 0.000 0.327 78 Y C 0.273 176.283 175.900 0.183 0.000 1.163 78 Y CA -0.539 57.681 58.100 0.200 0.000 1.219 78 Y CB 2.168 40.704 38.460 0.127 0.000 1.308 78 Y HN 0.837 nan 8.280 nan 0.000 0.503 79 A N -0.305 122.670 122.820 0.259 0.000 2.597 79 A HA 0.520 4.840 4.320 0.000 0.000 0.292 79 A C -2.008 175.628 177.584 0.087 0.000 1.057 79 A CA -0.768 51.369 52.037 0.167 0.000 0.674 79 A CB 0.725 19.794 19.000 0.115 0.000 1.278 79 A HN 0.804 nan 8.150 nan 0.000 0.416 80 c N 1.345 119.980 118.600 0.059 0.000 2.264 80 c HA 0.759 5.329 4.570 0.000 0.000 0.324 80 c C 0.365 174.440 174.090 -0.024 0.000 1.267 80 c CA -0.377 55.952 56.329 0.000 0.000 1.618 80 c CB -0.399 42.112 42.510 0.002 0.000 2.278 80 c HN 0.826 nan 8.230 nan 0.000 0.499 81 R N 4.585 125.050 120.500 -0.059 0.000 2.346 81 R HA 0.756 5.096 4.340 0.000 0.000 0.311 81 R C -1.397 174.832 176.300 -0.118 0.000 0.983 81 R CA -0.266 55.794 56.100 -0.067 0.000 0.880 81 R CB 1.045 31.312 30.300 -0.054 0.000 1.100 81 R HN 0.653 nan 8.270 nan 0.000 0.453 82 V N 4.165 124.017 119.914 -0.104 0.000 2.709 82 V HA 0.416 4.536 4.120 0.000 0.000 0.308 82 V C -0.724 175.313 176.094 -0.095 0.000 1.062 82 V CA -1.042 61.173 62.300 -0.141 0.000 0.901 82 V CB 2.052 33.776 31.823 -0.165 0.000 1.003 82 V HN 0.765 nan 8.190 nan 0.000 0.425 83 N N 2.260 120.904 118.700 -0.094 0.000 2.295 83 N HA 0.499 5.239 4.740 0.000 0.000 0.293 83 N C -1.622 173.893 175.510 0.010 0.000 1.040 83 N CA -0.338 52.688 53.050 -0.039 0.000 0.840 83 N CB 2.038 40.499 38.487 -0.043 0.000 1.468 83 N HN 0.974 nan 8.380 nan 0.000 0.478 84 H N 1.863 120.884 119.070 -0.081 0.000 3.037 84 H HA 0.172 4.728 4.556 0.000 0.000 0.355 84 H C -0.049 175.274 175.328 -0.009 0.000 1.263 84 H CA -0.416 55.598 56.048 -0.056 0.000 1.129 84 H CB 1.891 31.605 29.762 -0.081 0.000 1.861 84 H HN 0.237 nan 8.280 nan 0.000 0.546 85 V N 2.686 122.310 119.914 -0.483 0.000 2.594 85 V HA -0.195 3.925 4.120 0.000 0.000 0.253 85 V C 2.062 178.157 176.094 0.002 0.000 1.069 85 V CA 2.901 65.066 62.300 -0.226 0.000 1.082 85 V CB -0.585 31.067 31.823 -0.285 0.000 0.680 85 V HN 0.895 nan 8.190 nan 0.000 0.469 86 T N -1.095 113.608 114.554 0.248 0.000 3.160 86 T HA 0.178 4.528 4.350 0.000 0.000 0.257 86 T C 0.136 174.932 174.700 0.161 0.000 1.147 86 T CA 0.428 62.678 62.100 0.250 0.000 1.064 86 T CB -0.505 68.569 68.868 0.343 0.000 0.949 86 T HN 0.440 nan 8.240 nan 0.000 0.526 87 L N -1.009 120.293 121.223 0.133 0.000 2.408 87 L HA 0.759 5.099 4.340 0.000 0.000 0.268 87 L C 1.067 177.962 176.870 0.042 0.000 0.986 87 L CA -0.824 54.062 54.840 0.076 0.000 0.820 87 L CB 1.377 43.477 42.059 0.068 0.000 1.303 87 L HN -0.019 nan 8.230 nan 0.000 0.411 88 S N 1.091 116.809 115.700 0.030 0.000 2.383 88 S HA 0.049 4.519 4.470 0.000 0.000 0.227 88 S C 0.532 175.138 174.600 0.010 0.000 1.026 88 S CA 0.663 58.874 58.200 0.017 0.000 0.981 88 S CB -0.396 62.814 63.200 0.016 0.000 0.818 88 S HN 0.790 nan 8.310 nan 0.000 0.472 89 Q N 1.406 121.212 119.800 0.011 0.000 2.372 89 Q HA 0.436 4.776 4.340 0.000 0.000 0.273 89 Q C -3.003 172.998 176.000 0.002 0.000 1.078 89 Q CA -2.780 53.025 55.803 0.004 0.000 0.806 89 Q CB 2.248 30.988 28.738 0.004 0.000 1.332 89 Q HN 0.168 nan 8.270 nan 0.000 0.435 90 P HA -0.073 nan 4.420 nan 0.000 0.258 90 P C -0.722 176.570 177.300 -0.015 0.000 1.214 90 P CA 0.306 63.396 63.100 -0.016 0.000 0.872 90 P CB 0.176 31.861 31.700 -0.025 0.000 0.890 91 K N 4.717 125.110 120.400 -0.013 0.000 2.448 91 K HA 0.147 4.467 4.320 0.000 0.000 0.278 91 K C 0.449 177.042 176.600 -0.012 0.000 1.009 91 K CA -0.305 55.978 56.287 -0.007 0.000 0.995 91 K CB 0.119 32.616 32.500 -0.004 0.000 0.917 91 K HN 0.526 nan 8.250 nan 0.000 0.481 92 I N 1.512 122.083 120.570 0.002 0.000 2.465 92 I HA 0.424 4.594 4.170 0.000 0.000 0.291 92 I C -1.270 174.865 176.117 0.031 0.000 1.014 92 I CA -1.036 60.270 61.300 0.009 0.000 1.093 92 I CB 2.038 40.045 38.000 0.012 0.000 1.267 92 I HN 0.190 nan 8.210 nan 0.000 0.431 93 V N 6.507 126.448 119.914 0.046 0.000 2.409 93 V HA 0.414 4.534 4.120 0.000 0.000 0.291 93 V C 0.123 176.283 176.094 0.111 0.000 1.020 93 V CA -0.789 61.555 62.300 0.074 0.000 0.848 93 V CB 1.537 33.409 31.823 0.083 0.000 0.990 93 V HN 0.713 nan 8.190 nan 0.000 0.430 94 K N 2.628 123.098 120.400 0.118 0.000 2.168 94 K HA 0.216 4.536 4.320 0.000 0.000 0.258 94 K C -0.581 176.163 176.600 0.241 0.000 1.010 94 K CA -0.413 55.972 56.287 0.163 0.000 0.929 94 K CB 1.272 33.838 32.500 0.111 0.000 0.998 94 K HN 0.687 nan 8.250 nan 0.000 0.479 95 W N 2.028 123.389 121.300 0.102 0.000 2.390 95 W HA 0.221 4.881 4.660 0.000 0.000 0.312 95 W C -0.987 175.605 176.519 0.121 0.000 1.123 95 W CA -0.704 56.710 57.345 0.114 0.000 1.202 95 W CB 0.833 30.367 29.460 0.124 0.000 1.251 95 W HN 0.640 nan 8.180 nan 0.000 0.511 96 D N 4.296 124.395 120.400 -0.502 0.000 2.469 96 D HA 0.243 4.883 4.640 0.000 0.000 0.251 96 D C 0.962 176.828 176.300 -0.723 0.000 1.173 96 D CA -0.495 53.162 54.000 -0.571 0.000 0.882 96 D CB 1.125 41.802 40.800 -0.206 0.000 1.129 96 D HN 0.531 nan 8.370 nan 0.000 0.549 97 R N 2.050 121.955 120.500 -0.991 0.000 2.388 97 R HA -0.087 4.253 4.340 0.000 0.000 0.233 97 R C -0.151 176.063 176.300 -0.143 0.000 1.156 97 R CA 1.114 56.915 56.100 -0.498 0.000 1.036 97 R CB -0.261 29.806 30.300 -0.389 0.000 0.847 97 R HN 0.407 nan 8.270 nan 0.000 0.483 98 D N -1.023 119.288 120.400 -0.149 0.000 2.433 98 D HA 0.197 4.837 4.640 0.000 0.000 0.211 98 D C 0.597 176.883 176.300 -0.022 0.000 1.114 98 D CA 0.695 54.661 54.000 -0.056 0.000 0.837 98 D CB 1.042 41.806 40.800 -0.061 0.000 0.984 98 D HN 0.243 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.590 119.600 -0.016 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.315 55.300 0.025 0.000 0.988 99 M CB 0.000 32.605 32.600 0.008 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411