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 2gtz_1_E 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 0.000 176.305 176.300 0.008 0.000 1.140 0 M CA 0.000 55.301 55.300 0.002 0.000 0.988 0 M CB 0.000 32.611 32.600 0.019 0.000 1.302 1 I N 3.616 124.177 120.570 -0.015 0.000 2.826 1 I HA -0.052 4.121 4.170 0.004 0.000 0.295 1 I C -0.234 175.920 176.117 0.061 0.000 1.213 1 I CA 1.032 62.322 61.300 -0.015 0.000 1.436 1 I CB 0.284 38.216 38.000 -0.114 0.000 1.348 1 I HN 0.547 nan 8.210 nan 0.000 0.570 2 Q N 6.904 126.762 119.800 0.097 0.000 2.331 2 Q HA 0.590 4.933 4.340 0.004 0.000 0.272 2 Q C -1.156 174.964 176.000 0.200 0.000 1.062 2 Q CA -0.946 54.971 55.803 0.190 0.000 0.806 2 Q CB 2.827 31.655 28.738 0.150 0.000 1.312 2 Q HN 0.542 nan 8.270 nan 0.000 0.431 3 R N 0.854 121.529 120.500 0.292 0.000 2.621 3 R HA 0.486 4.828 4.340 0.004 0.000 0.292 3 R C -0.894 175.541 176.300 0.225 0.000 0.969 3 R CA -0.671 55.562 56.100 0.222 0.000 0.887 3 R CB 2.101 32.518 30.300 0.195 0.000 1.180 3 R HN 0.467 nan 8.270 nan 0.000 0.450 4 T N 4.661 119.304 114.554 0.149 0.000 2.869 4 T HA 0.200 4.552 4.350 0.004 0.000 0.295 4 T C -2.132 172.592 174.700 0.041 0.000 0.987 4 T CA -1.246 60.908 62.100 0.090 0.000 1.109 4 T CB 0.821 69.740 68.868 0.084 0.000 0.932 4 T HN 0.324 nan 8.240 nan 0.000 0.518 5 P HA 0.249 nan 4.420 nan 0.000 0.271 5 P C -0.769 176.540 177.300 0.016 0.000 1.216 5 P CA -0.571 62.515 63.100 -0.023 0.000 0.771 5 P CB 0.590 32.126 31.700 -0.273 0.000 0.864 6 K N 3.344 123.781 120.400 0.061 0.000 2.234 6 K HA 0.471 4.793 4.320 0.004 0.000 0.277 6 K C -0.068 176.564 176.600 0.054 0.000 1.038 6 K CA -0.242 56.080 56.287 0.058 0.000 0.888 6 K CB 0.218 32.762 32.500 0.074 0.000 1.091 6 K HN 0.410 nan 8.250 nan 0.000 0.467 7 I N 3.151 123.756 120.570 0.059 0.000 2.378 7 I HA 0.272 4.444 4.170 0.004 0.000 0.291 7 I C -0.248 175.954 176.117 0.142 0.000 0.992 7 I CA -0.674 60.672 61.300 0.077 0.000 1.154 7 I CB 1.531 39.553 38.000 0.037 0.000 1.315 7 I HN 0.308 nan 8.210 nan 0.000 0.448 8 Q N 5.538 125.481 119.800 0.239 0.000 2.337 8 Q HA 0.655 4.997 4.340 0.004 0.000 0.270 8 Q C -1.351 174.922 176.000 0.454 0.000 1.043 8 Q CA -0.882 55.110 55.803 0.315 0.000 0.794 8 Q CB 3.457 32.374 28.738 0.300 0.000 1.281 8 Q HN 0.398 nan 8.270 nan 0.000 0.446 9 V N 3.329 123.495 119.914 0.420 0.000 2.448 9 V HA 0.649 4.772 4.120 0.004 0.000 0.295 9 V C -1.059 175.354 176.094 0.531 0.000 1.025 9 V CA -0.741 61.768 62.300 0.349 0.000 0.859 9 V CB 0.483 32.451 31.823 0.241 0.000 0.988 9 V HN 0.773 nan 8.190 nan 0.000 0.431 10 Y N 1.418 121.811 120.300 0.154 0.000 2.702 10 Y HA 0.741 5.293 4.550 0.004 0.000 0.336 10 Y C -0.366 175.559 175.900 0.042 0.000 1.203 10 Y CA -1.279 56.970 58.100 0.248 0.000 1.072 10 Y CB 0.892 39.469 38.460 0.195 0.000 1.327 10 Y HN 0.573 nan 8.280 nan 0.000 0.456 11 S N 1.074 116.947 115.700 0.288 0.000 2.617 11 S HA 0.430 4.902 4.470 0.004 0.000 0.283 11 S C 0.815 175.521 174.600 0.178 0.000 1.189 11 S CA -0.491 57.790 58.200 0.135 0.000 1.036 11 S CB 2.123 65.555 63.200 0.386 0.000 1.014 11 S HN 1.036 nan 8.310 nan 0.000 0.522 12 R N 0.775 121.305 120.500 0.051 0.000 2.081 12 R HA -0.066 4.277 4.340 0.004 0.000 0.235 12 R C 0.082 176.254 176.300 -0.213 0.000 1.131 12 R CA 1.261 57.284 56.100 -0.128 0.000 0.960 12 R CB -0.135 29.975 30.300 -0.316 0.000 0.856 12 R HN 0.779 nan 8.270 nan 0.000 0.436 13 H N -0.616 118.562 119.070 0.180 0.000 2.670 13 H HA 0.343 4.901 4.556 0.004 0.000 0.361 13 H C -2.351 173.080 175.328 0.171 0.000 1.169 13 H CA -2.850 53.284 56.048 0.143 0.000 1.198 13 H CB 1.331 31.162 29.762 0.114 0.000 1.700 13 H HN 0.008 nan 8.280 nan 0.000 0.542 14 P HA 0.001 nan 4.420 nan 0.000 0.261 14 P C -0.557 176.870 177.300 0.212 0.000 1.183 14 P CA 0.169 63.396 63.100 0.211 0.000 0.761 14 P CB 0.242 32.028 31.700 0.144 0.000 0.785 15 A N 3.359 126.332 122.820 0.255 0.000 2.440 15 A HA 0.300 4.623 4.320 0.004 0.000 0.251 15 A C 0.243 177.907 177.584 0.134 0.000 1.089 15 A CA 0.045 52.231 52.037 0.249 0.000 0.779 15 A CB -0.065 19.222 19.000 0.477 0.000 1.022 15 A HN 0.597 nan 8.150 nan 0.000 0.492 16 E N 2.576 122.817 120.200 0.069 0.000 2.278 16 E HA 0.205 4.557 4.350 0.004 0.000 0.272 16 E C -1.159 175.445 176.600 0.006 0.000 0.890 16 E CA -0.865 55.557 56.400 0.036 0.000 0.770 16 E CB 0.844 30.555 29.700 0.019 0.000 1.212 16 E HN 0.693 nan 8.360 nan 0.000 0.415 17 N N 2.169 120.881 118.700 0.020 0.000 2.412 17 N HA 0.127 4.870 4.740 0.004 0.000 0.258 17 N C 0.863 176.364 175.510 -0.015 0.000 1.236 17 N CA 1.757 54.813 53.050 0.011 0.000 0.882 17 N CB 1.011 39.515 38.487 0.030 0.000 1.066 17 N HN 0.887 nan 8.380 nan 0.000 0.465 18 G N 1.062 109.840 108.800 -0.037 0.000 2.176 18 G HA2 -0.287 3.675 3.960 0.004 0.000 0.253 18 G HA3 -0.287 3.675 3.960 0.004 0.000 0.253 18 G C 0.163 175.025 174.900 -0.063 0.000 0.979 18 G CA 0.416 45.491 45.100 -0.041 0.000 0.641 18 G HN 0.668 nan 8.290 nan 0.000 0.530 19 K N 0.984 121.331 120.400 -0.089 0.000 2.358 19 K HA 0.617 4.939 4.320 0.004 0.000 0.260 19 K C 0.369 176.883 176.600 -0.144 0.000 0.956 19 K CA -0.186 56.048 56.287 -0.089 0.000 0.834 19 K CB 1.225 33.690 32.500 -0.058 0.000 1.102 19 K HN 0.089 nan 8.250 nan 0.000 0.431 20 S N 3.052 118.678 115.700 -0.124 0.000 2.563 20 S HA 0.093 4.566 4.470 0.004 0.000 0.284 20 S C -0.351 174.186 174.600 -0.105 0.000 1.331 20 S CA 0.015 58.122 58.200 -0.155 0.000 1.047 20 S CB 0.194 63.329 63.200 -0.109 0.000 0.859 20 S HN 0.823 nan 8.310 nan 0.000 0.514 21 N N 1.023 119.642 118.700 -0.135 0.000 3.308 21 N HA 0.443 5.186 4.740 0.004 0.000 0.276 21 N C -2.163 173.425 175.510 0.129 0.000 1.533 21 N CA -0.529 52.574 53.050 0.087 0.000 0.878 21 N CB 0.599 39.056 38.487 -0.049 0.000 1.566 21 N HN 0.465 nan 8.380 nan 0.000 0.546 22 F N 0.773 120.875 119.950 0.254 0.000 2.540 22 F HA 0.538 5.068 4.527 0.005 0.000 0.317 22 F C -0.144 175.602 175.800 -0.091 0.000 1.104 22 F CA -0.738 57.343 58.000 0.135 0.000 0.913 22 F CB 1.630 40.639 39.000 0.015 0.000 1.170 22 F HN 0.247 nan 8.300 nan 0.000 0.450 23 L N 4.772 125.778 121.223 -0.363 0.000 2.295 23 L HA 0.544 4.887 4.340 0.004 0.000 0.285 23 L C -0.951 175.653 176.870 -0.443 0.000 1.035 23 L CA -0.229 54.068 54.840 -0.905 0.000 0.806 23 L CB 0.593 41.696 42.059 -1.593 0.000 1.214 23 L HN 0.461 nan 8.230 nan 0.000 0.426 24 N N 3.415 121.791 118.700 -0.539 0.000 2.314 24 N HA 0.423 5.166 4.740 0.004 0.000 0.304 24 N C -1.490 173.806 175.510 -0.356 0.000 1.073 24 N CA -0.332 52.439 53.050 -0.465 0.000 0.822 24 N CB 1.970 39.847 38.487 -1.016 0.000 1.280 24 N HN 0.625 nan 8.380 nan 0.000 0.489 25 c N 3.436 122.013 118.600 -0.037 0.000 2.356 25 c HA 0.418 4.991 4.570 0.004 0.000 0.324 25 c C -0.945 173.341 174.090 0.325 0.000 1.167 25 c CA -0.746 55.654 56.329 0.117 0.000 1.420 25 c CB -1.354 41.192 42.510 0.060 0.000 2.036 25 c HN 0.657 nan 8.230 nan 0.000 0.435 26 Y N 6.241 126.719 120.300 0.295 0.000 2.326 26 Y HA 0.583 5.135 4.550 0.004 0.000 0.337 26 Y C -0.041 176.025 175.900 0.276 0.000 1.023 26 Y CA -0.461 57.843 58.100 0.341 0.000 1.143 26 Y CB 1.336 40.051 38.460 0.425 0.000 1.183 26 Y HN 0.658 nan 8.280 nan 0.000 0.485 27 V N 3.651 123.497 119.914 -0.113 0.000 2.448 27 V HA 0.902 5.024 4.120 0.004 0.000 0.295 27 V C -0.572 175.479 176.094 -0.072 0.000 1.025 27 V CA -0.349 61.902 62.300 -0.082 0.000 0.859 27 V CB 0.812 32.574 31.823 -0.103 0.000 0.988 27 V HN 0.829 nan 8.190 nan 0.000 0.431 28 S N 2.182 117.885 115.700 0.006 0.000 2.661 28 S HA 0.913 5.385 4.470 0.004 0.000 0.285 28 S C 0.697 175.428 174.600 0.219 0.000 1.138 28 S CA -0.018 58.236 58.200 0.089 0.000 0.855 28 S CB 1.418 64.560 63.200 -0.097 0.000 1.136 28 S HN 2.643 nan 8.310 nan 0.000 0.484 29 G N 0.106 108.985 108.800 0.132 0.000 2.159 29 G HA2 -0.180 3.782 3.960 0.004 0.000 0.256 29 G HA3 -0.180 3.782 3.960 0.004 0.000 0.256 29 G C -0.209 174.777 174.900 0.143 0.000 0.977 29 G CA 0.428 45.595 45.100 0.112 0.000 0.652 29 G HN 1.593 nan 8.290 nan 0.000 0.531 30 F N -0.349 119.651 119.950 0.083 0.000 2.440 30 F HA 0.917 5.448 4.527 0.006 0.000 0.328 30 F C 0.085 176.051 175.800 0.277 0.000 1.070 30 F CA -1.856 56.168 58.000 0.040 0.000 1.011 30 F CB 1.343 40.184 39.000 -0.265 0.000 1.226 30 F HN 0.173 nan 8.300 nan 0.000 0.491 31 H N 1.279 120.596 119.070 0.412 0.000 3.129 31 H HA 0.299 4.858 4.556 0.005 0.000 0.342 31 H C -3.029 172.595 175.328 0.494 0.000 1.092 31 H CA -1.391 54.925 56.048 0.447 0.000 1.310 31 H CB 3.027 32.921 29.762 0.220 0.000 1.932 31 H HN 0.496 nan 8.280 nan 0.000 0.507 32 P HA 0.038 nan 4.420 nan 0.000 0.286 32 P C 0.663 178.092 177.300 0.215 0.000 1.293 32 P CA -0.111 63.127 63.100 0.231 0.000 0.770 32 P CB 0.910 32.711 31.700 0.168 0.000 1.206 33 S N -2.488 113.091 115.700 -0.202 0.000 2.489 33 S HA -0.015 4.458 4.470 0.004 0.000 0.228 33 S C 0.538 175.137 174.600 -0.002 0.000 0.995 33 S CA 0.222 58.164 58.200 -0.430 0.000 0.934 33 S CB -0.804 61.697 63.200 -1.166 0.000 0.771 33 S HN 0.316 nan 8.310 nan 0.000 0.522 34 D N 1.735 122.137 120.400 0.004 0.000 2.401 34 D HA 0.449 5.091 4.640 0.004 0.000 0.254 34 D C -0.500 175.832 176.300 0.054 0.000 1.192 34 D CA 0.448 54.445 54.000 -0.005 0.000 0.885 34 D CB 0.901 41.675 40.800 -0.043 0.000 1.147 34 D HN 0.416 nan 8.370 nan 0.000 0.478 35 I N 0.998 121.559 120.570 -0.016 0.000 2.918 35 I HA 0.195 4.368 4.170 0.004 0.000 0.301 35 I C -1.337 174.697 176.117 -0.137 0.000 1.312 35 I CA -0.698 60.544 61.300 -0.095 0.000 1.007 35 I CB 2.470 40.250 38.000 -0.366 0.000 1.281 35 I HN 0.105 nan 8.210 nan 0.000 0.440 36 E N 5.395 125.494 120.200 -0.169 0.000 2.176 36 E HA 0.648 5.000 4.350 0.004 0.000 0.267 36 E C -1.911 174.507 176.600 -0.304 0.000 0.893 36 E CA -0.637 55.649 56.400 -0.190 0.000 0.761 36 E CB 2.004 31.627 29.700 -0.129 0.000 1.133 36 E HN 0.400 nan 8.360 nan 0.000 0.409 37 V N 4.536 124.161 119.914 -0.482 0.000 2.577 37 V HA 0.396 4.519 4.120 0.004 0.000 0.303 37 V C -0.813 174.964 176.094 -0.529 0.000 1.042 37 V CA -0.876 61.027 62.300 -0.662 0.000 0.872 37 V CB 2.003 33.040 31.823 -1.311 0.000 0.998 37 V HN 0.710 nan 8.190 nan 0.000 0.423 38 D N 3.690 123.907 120.400 -0.305 0.000 2.646 38 D HA 0.570 5.212 4.640 0.004 0.000 0.245 38 D C -0.754 175.475 176.300 -0.118 0.000 1.099 38 D CA -0.314 53.583 54.000 -0.171 0.000 0.849 38 D CB 2.906 43.642 40.800 -0.106 0.000 1.448 38 D HN 0.307 nan 8.370 nan 0.000 0.489 39 L N 1.928 123.112 121.223 -0.067 0.000 2.312 39 L HA 0.487 4.830 4.340 0.004 0.000 0.281 39 L C -0.289 176.577 176.870 -0.006 0.000 1.070 39 L CA -0.602 54.216 54.840 -0.036 0.000 0.805 39 L CB 0.940 42.975 42.059 -0.040 0.000 1.174 39 L HN 0.127 nan 8.230 nan 0.000 0.434 40 L N 3.635 124.869 121.223 0.018 0.000 2.362 40 L HA 0.556 4.899 4.340 0.004 0.000 0.271 40 L C -0.416 176.458 176.870 0.007 0.000 1.002 40 L CA -0.702 54.143 54.840 0.008 0.000 0.818 40 L CB 2.013 44.067 42.059 -0.010 0.000 1.298 40 L HN 0.493 nan 8.230 nan 0.000 0.420 41 K N 3.149 123.514 120.400 -0.059 0.000 2.425 41 K HA 0.275 4.597 4.320 0.004 0.000 0.259 41 K C -0.488 175.995 176.600 -0.196 0.000 0.978 41 K CA -0.474 55.659 56.287 -0.257 0.000 0.883 41 K CB 0.682 33.100 32.500 -0.136 0.000 1.110 41 K HN 0.669 nan 8.250 nan 0.000 0.436 42 N N 3.238 121.798 118.700 -0.233 0.000 2.727 42 N HA -0.218 4.524 4.740 0.004 0.000 0.249 42 N C 0.559 176.026 175.510 -0.072 0.000 1.048 42 N CA 1.476 54.451 53.050 -0.125 0.000 0.714 42 N CB -1.274 37.151 38.487 -0.103 0.000 0.959 42 N HN 1.116 nan 8.380 nan 0.000 0.544 43 G N -0.673 108.090 108.800 -0.061 0.000 2.184 43 G HA2 -0.368 3.594 3.960 0.004 0.000 0.264 43 G HA3 -0.368 3.594 3.960 0.004 0.000 0.264 43 G C -0.142 174.739 174.900 -0.031 0.000 0.975 43 G CA 0.805 45.884 45.100 -0.036 0.000 0.642 43 G HN 0.695 nan 8.290 nan 0.000 0.536 44 E N 0.391 120.569 120.200 -0.036 0.000 2.216 44 E HA 0.494 4.847 4.350 0.004 0.000 0.279 44 E C 0.668 177.257 176.600 -0.019 0.000 0.997 44 E CA -1.011 55.374 56.400 -0.025 0.000 0.817 44 E CB 0.528 30.214 29.700 -0.023 0.000 1.096 44 E HN 0.332 nan 8.360 nan 0.000 0.393 45 R N 4.742 125.232 120.500 -0.016 0.000 2.484 45 R HA 0.084 4.427 4.340 0.004 0.000 0.293 45 R C -0.323 175.976 176.300 -0.002 0.000 1.023 45 R CA -0.078 56.014 56.100 -0.013 0.000 1.037 45 R CB 0.263 30.552 30.300 -0.018 0.000 0.951 45 R HN 0.540 nan 8.270 nan 0.000 0.418 46 I N 5.107 125.681 120.570 0.005 0.000 2.396 46 I HA -0.006 4.167 4.170 0.004 0.000 0.289 46 I C 1.004 177.126 176.117 0.008 0.000 1.056 46 I CA 0.194 61.503 61.300 0.015 0.000 1.365 46 I CB 1.438 39.454 38.000 0.028 0.000 1.407 46 I HN 0.741 nan 8.210 nan 0.000 0.509 47 E N 4.776 124.981 120.200 0.007 0.000 2.230 47 E HA -0.116 4.236 4.350 0.004 0.000 0.192 47 E C 0.621 177.224 176.600 0.004 0.000 0.987 47 E CA 0.538 56.942 56.400 0.006 0.000 0.841 47 E CB 0.134 29.837 29.700 0.005 0.000 0.783 47 E HN 0.531 nan 8.360 nan 0.000 0.481 48 K N 1.071 121.470 120.400 -0.002 0.000 3.001 48 K HA 0.236 4.559 4.320 0.004 0.000 0.257 48 K C -0.654 175.926 176.600 -0.033 0.000 1.290 48 K CA -0.173 56.106 56.287 -0.014 0.000 1.252 48 K CB 0.432 32.925 32.500 -0.011 0.000 1.656 48 K HN -0.197 nan 8.250 nan 0.000 0.351 49 V N 1.579 121.476 119.914 -0.028 0.000 2.483 49 V HA 0.258 4.380 4.120 0.004 0.000 0.295 49 V C -0.113 175.909 176.094 -0.120 0.000 1.035 49 V CA -0.753 61.514 62.300 -0.055 0.000 0.896 49 V CB 1.551 33.393 31.823 0.032 0.000 0.986 49 V HN 0.543 nan 8.190 nan 0.000 0.447 50 E N 1.987 121.963 120.200 -0.372 0.000 2.243 50 E HA 0.707 5.060 4.350 0.004 0.000 0.260 50 E C -1.216 175.025 176.600 -0.598 0.000 0.985 50 E CA -0.705 55.380 56.400 -0.526 0.000 0.858 50 E CB 1.986 31.220 29.700 -0.775 0.000 1.210 50 E HN 0.975 nan 8.360 nan 0.000 0.411 51 H N -2.494 116.275 119.070 -0.501 0.000 3.008 51 H HA 0.516 5.074 4.556 0.004 0.000 0.354 51 H C -0.958 174.293 175.328 -0.128 0.000 1.252 51 H CA -1.106 54.653 56.048 -0.481 0.000 1.117 51 H CB 0.887 29.976 29.762 -1.122 0.000 1.857 51 H HN 0.408 nan 8.280 nan 0.000 0.547 52 S N 0.426 116.179 115.700 0.087 0.000 2.645 52 S HA 0.191 4.664 4.470 0.004 0.000 0.266 52 S C -0.392 174.263 174.600 0.092 0.000 1.258 52 S CA -0.884 57.385 58.200 0.115 0.000 0.990 52 S CB 0.602 63.922 63.200 0.201 0.000 0.967 52 S HN 0.663 nan 8.310 nan 0.000 0.556 53 D N 1.055 121.489 120.400 0.056 0.000 2.350 53 D HA 0.151 4.793 4.640 0.004 0.000 0.249 53 D C 0.117 176.450 176.300 0.054 0.000 1.119 53 D CA -0.301 53.729 54.000 0.050 0.000 0.886 53 D CB 0.625 41.437 40.800 0.019 0.000 1.195 53 D HN 0.475 nan 8.370 nan 0.000 0.437 54 L N 1.843 123.102 121.223 0.060 0.000 2.559 54 L HA 0.026 4.368 4.340 0.004 0.000 0.274 54 L C 0.366 177.229 176.870 -0.011 0.000 1.205 54 L CA 0.917 55.777 54.840 0.032 0.000 0.907 54 L CB 0.591 42.669 42.059 0.032 0.000 1.153 54 L HN 0.328 nan 8.230 nan 0.000 0.490 55 S N 3.875 119.459 115.700 -0.193 0.000 2.794 55 S HA 0.850 5.323 4.470 0.004 0.000 0.299 55 S C -1.122 173.227 174.600 -0.418 0.000 1.179 55 S CA -0.562 57.417 58.200 -0.369 0.000 0.838 55 S CB 1.645 64.537 63.200 -0.512 0.000 1.206 55 S HN 0.493 nan 8.310 nan 0.000 0.523 56 F N -0.817 118.931 119.950 -0.337 0.000 2.686 56 F HA 0.824 5.352 4.527 0.003 0.000 0.311 56 F C -0.289 175.552 175.800 0.068 0.000 1.128 56 F CA -0.910 56.966 58.000 -0.207 0.000 0.946 56 F CB 0.860 39.651 39.000 -0.348 0.000 1.336 56 F HN 0.393 nan 8.300 nan 0.000 0.457 57 S N 0.303 116.188 115.700 0.308 0.000 2.694 57 S HA 0.260 4.733 4.470 0.004 0.000 0.278 57 S C 0.939 175.536 174.600 -0.005 0.000 1.152 57 S CA -0.473 57.820 58.200 0.155 0.000 1.010 57 S CB 1.359 64.630 63.200 0.118 0.000 1.104 57 S HN 0.799 nan 8.310 nan 0.000 0.547 58 K N 1.618 121.951 120.400 -0.112 0.000 2.211 58 K HA -0.160 4.163 4.320 0.004 0.000 0.204 58 K C 0.900 177.233 176.600 -0.446 0.000 1.047 58 K CA 2.016 58.143 56.287 -0.266 0.000 0.935 58 K CB -0.372 32.023 32.500 -0.176 0.000 0.728 58 K HN 0.633 nan 8.250 nan 0.000 0.452 59 D N -2.133 118.110 120.400 -0.262 0.000 2.328 59 D HA -0.075 4.567 4.640 0.004 0.000 0.221 59 D C -0.146 176.106 176.300 -0.079 0.000 1.072 59 D CA 0.014 53.897 54.000 -0.196 0.000 0.850 59 D CB -0.535 40.238 40.800 -0.045 0.000 0.922 59 D HN 0.493 nan 8.370 nan 0.000 0.516 60 W N 0.068 121.333 121.300 -0.059 0.000 1.619 60 W HA -0.278 4.382 4.660 -0.001 0.000 0.250 60 W C 0.373 176.654 176.519 -0.396 0.000 1.014 60 W CA 0.416 57.592 57.345 -0.283 0.000 0.427 60 W CB -2.454 26.794 29.460 -0.352 0.000 2.027 60 W HN 0.196 nan 8.180 nan 0.000 1.216 61 S N 0.805 116.486 115.700 -0.031 0.000 2.565 61 S HA 0.579 5.051 4.470 0.004 0.000 0.276 61 S C -0.148 174.285 174.600 -0.280 0.000 1.326 61 S CA -0.589 57.540 58.200 -0.118 0.000 1.045 61 S CB 0.794 64.000 63.200 0.011 0.000 0.918 61 S HN 0.064 nan 8.310 nan 0.000 0.505 62 F N 2.006 121.729 119.950 -0.379 0.000 2.382 62 F HA 0.520 5.051 4.527 0.006 0.000 0.331 62 F C 0.314 175.761 175.800 -0.590 0.000 1.121 62 F CA -0.563 57.054 58.000 -0.639 0.000 1.183 62 F CB 0.667 38.982 39.000 -1.141 0.000 1.207 62 F HN 0.745 nan 8.300 nan 0.000 0.555 63 Y N -0.308 119.977 120.300 -0.025 0.000 2.553 63 Y HA 0.861 5.413 4.550 0.003 0.000 0.347 63 Y C -1.876 174.178 175.900 0.258 0.000 1.019 63 Y CA -1.845 56.308 58.100 0.087 0.000 1.032 63 Y CB 1.261 39.752 38.460 0.051 0.000 1.284 63 Y HN 0.456 nan 8.280 nan 0.000 0.466 64 L N 3.292 124.785 121.223 0.449 0.000 2.466 64 L HA 0.507 4.849 4.340 0.004 0.000 0.258 64 L C -1.775 175.391 176.870 0.494 0.000 0.973 64 L CA -1.045 54.052 54.840 0.427 0.000 0.826 64 L CB 2.685 45.004 42.059 0.434 0.000 1.372 64 L HN 0.747 nan 8.230 nan 0.000 0.409 65 L N 2.043 123.552 121.223 0.476 0.000 2.333 65 L HA 0.566 4.908 4.340 0.004 0.000 0.280 65 L C -1.488 175.609 176.870 0.378 0.000 1.004 65 L CA 0.022 55.179 54.840 0.528 0.000 0.820 65 L CB 1.166 43.488 42.059 0.439 0.000 1.247 65 L HN 0.272 nan 8.230 nan 0.000 0.416 66 Y N 5.367 125.843 120.300 0.292 0.000 2.360 66 Y HA 0.632 5.185 4.550 0.004 0.000 0.337 66 Y C -0.676 175.333 175.900 0.180 0.000 1.039 66 Y CA -0.151 58.060 58.100 0.184 0.000 1.109 66 Y CB 1.541 40.039 38.460 0.064 0.000 1.201 66 Y HN 0.597 nan 8.280 nan 0.000 0.458 67 Y N -0.625 119.752 120.300 0.129 0.000 2.581 67 Y HA 0.774 5.326 4.550 0.004 0.000 0.337 67 Y C -1.006 174.942 175.900 0.080 0.000 1.108 67 Y CA -1.218 56.917 58.100 0.058 0.000 1.033 67 Y CB 1.822 40.310 38.460 0.046 0.000 1.318 67 Y HN 0.532 nan 8.280 nan 0.000 0.459 68 T N 1.022 115.663 114.554 0.145 0.000 2.889 68 T HA 0.318 4.670 4.350 0.004 0.000 0.315 68 T C -1.545 173.110 174.700 -0.076 0.000 1.291 68 T CA -0.753 61.366 62.100 0.032 0.000 1.028 68 T CB 1.535 70.362 68.868 -0.070 0.000 1.235 68 T HN 0.798 nan 8.240 nan 0.000 0.491 69 E N 2.132 122.168 120.200 -0.273 0.000 2.360 69 E HA 0.448 4.801 4.350 0.004 0.000 0.269 69 E C -0.721 175.788 176.600 -0.152 0.000 1.022 69 E CA -0.028 56.044 56.400 -0.547 0.000 0.887 69 E CB 0.508 29.907 29.700 -0.502 0.000 0.990 69 E HN 0.438 nan 8.360 nan 0.000 0.426 70 F N -1.080 118.619 119.950 -0.419 0.000 2.662 70 F HA 0.502 5.032 4.527 0.004 0.000 0.312 70 F C -1.010 174.636 175.800 -0.256 0.000 1.113 70 F CA -1.389 56.413 58.000 -0.329 0.000 0.951 70 F CB 1.284 39.975 39.000 -0.516 0.000 1.344 70 F HN 0.023 nan 8.300 nan 0.000 0.462 71 T N 4.029 118.382 114.554 -0.336 0.000 2.912 71 T HA 0.449 4.802 4.350 0.004 0.000 0.326 71 T C -2.818 171.646 174.700 -0.394 0.000 1.080 71 T CA -1.113 60.737 62.100 -0.417 0.000 1.000 71 T CB 1.120 69.884 68.868 -0.173 0.000 1.008 71 T HN 0.431 nan 8.240 nan 0.000 0.473 72 P HA 0.259 nan 4.420 nan 0.000 0.269 72 P C -0.102 177.214 177.300 0.025 0.000 1.209 72 P CA -0.129 62.848 63.100 -0.204 0.000 0.776 72 P CB 0.635 32.250 31.700 -0.142 0.000 0.876 73 T N -2.172 112.486 114.554 0.173 0.000 2.831 73 T HA 0.304 4.657 4.350 0.004 0.000 0.287 73 T C 1.038 175.827 174.700 0.149 0.000 1.070 73 T CA -0.504 61.670 62.100 0.124 0.000 1.010 73 T CB 1.607 70.539 68.868 0.107 0.000 1.264 73 T HN 0.234 nan 8.240 nan 0.000 0.532 74 E N 0.800 121.057 120.200 0.095 0.000 2.051 74 E HA -0.139 4.213 4.350 0.004 0.000 0.192 74 E C 1.980 178.631 176.600 0.085 0.000 0.991 74 E CA 1.942 58.389 56.400 0.079 0.000 0.799 74 E CB -0.119 29.610 29.700 0.048 0.000 0.748 74 E HN 0.720 nan 8.360 nan 0.000 0.449 75 K N -0.390 120.056 120.400 0.078 0.000 2.262 75 K HA 0.034 4.356 4.320 0.004 0.000 0.200 75 K C -0.199 176.438 176.600 0.062 0.000 1.049 75 K CA 0.430 56.752 56.287 0.058 0.000 0.979 75 K CB 0.105 32.627 32.500 0.037 0.000 0.773 75 K HN -0.028 nan 8.250 nan 0.000 0.474 76 D N 2.889 123.347 120.400 0.096 0.000 2.351 76 D HA 0.108 4.750 4.640 0.004 0.000 0.251 76 D C -0.389 175.927 176.300 0.027 0.000 1.137 76 D CA 0.268 54.280 54.000 0.020 0.000 0.879 76 D CB 1.114 41.941 40.800 0.045 0.000 1.181 76 D HN 0.147 nan 8.370 nan 0.000 0.448 77 E N 1.986 122.106 120.200 -0.133 0.000 2.175 77 E HA 0.279 4.631 4.350 0.004 0.000 0.278 77 E C -0.671 175.780 176.600 -0.247 0.000 0.969 77 E CA -0.563 55.819 56.400 -0.031 0.000 0.796 77 E CB 1.403 31.096 29.700 -0.012 0.000 1.104 77 E HN 0.354 nan 8.360 nan 0.000 0.395 78 Y N 0.324 120.788 120.300 0.273 0.000 2.468 78 Y HA 0.638 5.190 4.550 0.004 0.000 0.342 78 Y C 0.263 176.259 175.900 0.160 0.000 1.021 78 Y CA -0.644 57.554 58.100 0.163 0.000 1.079 78 Y CB 2.225 40.712 38.460 0.044 0.000 1.226 78 Y HN 0.622 nan 8.280 nan 0.000 0.460 79 A N 0.555 123.495 122.820 0.200 0.000 2.599 79 A HA 0.697 5.020 4.320 0.004 0.000 0.290 79 A C -1.912 175.711 177.584 0.065 0.000 1.101 79 A CA -0.734 51.383 52.037 0.134 0.000 0.674 79 A CB 1.162 20.212 19.000 0.084 0.000 1.277 79 A HN 0.807 nan 8.150 nan 0.000 0.419 80 c N 0.555 119.181 118.600 0.044 0.000 2.408 80 c HA 0.826 5.399 4.570 0.004 0.000 0.321 80 c C -0.093 173.981 174.090 -0.027 0.000 1.245 80 c CA -0.463 55.859 56.329 -0.010 0.000 1.523 80 c CB 0.534 43.043 42.510 -0.002 0.000 2.178 80 c HN 0.888 nan 8.230 nan 0.000 0.488 81 R N 4.674 125.134 120.500 -0.066 0.000 2.343 81 R HA 0.770 5.113 4.340 0.004 0.000 0.320 81 R C -1.646 174.582 176.300 -0.119 0.000 0.956 81 R CA -0.296 55.762 56.100 -0.071 0.000 0.836 81 R CB 1.251 31.515 30.300 -0.060 0.000 1.151 81 R HN 0.645 nan 8.270 nan 0.000 0.450 82 V N 4.382 124.232 119.914 -0.106 0.000 2.540 82 V HA 0.410 4.533 4.120 0.004 0.000 0.302 82 V C -0.592 175.443 176.094 -0.099 0.000 1.035 82 V CA -0.958 61.256 62.300 -0.143 0.000 0.873 82 V CB 1.824 33.555 31.823 -0.153 0.000 0.992 82 V HN 0.745 nan 8.190 nan 0.000 0.428 83 N N 2.228 120.867 118.700 -0.101 0.000 2.240 83 N HA 0.581 5.323 4.740 0.004 0.000 0.302 83 N C -1.303 174.204 175.510 -0.004 0.000 1.106 83 N CA -0.425 52.596 53.050 -0.049 0.000 0.778 83 N CB 1.928 40.383 38.487 -0.054 0.000 1.431 83 N HN 0.934 nan 8.380 nan 0.000 0.479 84 H N 1.048 120.062 119.070 -0.094 0.000 3.037 84 H HA 0.136 4.694 4.556 0.004 0.000 0.336 84 H C -0.227 175.083 175.328 -0.030 0.000 1.323 84 H CA -0.456 55.544 56.048 -0.080 0.000 1.159 84 H CB 1.402 31.104 29.762 -0.099 0.000 1.882 84 H HN 0.260 nan 8.280 nan 0.000 0.535 85 V N 2.666 122.234 119.914 -0.575 0.000 2.594 85 V HA -0.192 3.930 4.120 0.004 0.000 0.253 85 V C 2.084 178.130 176.094 -0.079 0.000 1.069 85 V CA 2.975 65.111 62.300 -0.273 0.000 1.082 85 V CB -0.622 31.032 31.823 -0.283 0.000 0.680 85 V HN 0.880 nan 8.190 nan 0.000 0.469 86 T N -1.965 112.635 114.554 0.077 0.000 3.118 86 T HA 0.151 4.504 4.350 0.004 0.000 0.260 86 T C 0.581 175.348 174.700 0.111 0.000 1.139 86 T CA 0.240 62.439 62.100 0.165 0.000 1.085 86 T CB -0.395 68.651 68.868 0.297 0.000 0.934 86 T HN 0.367 nan 8.240 nan 0.000 0.518 87 L N 2.388 123.666 121.223 0.092 0.000 2.282 87 L HA 0.401 4.744 4.340 0.004 0.000 0.288 87 L C 1.521 178.405 176.870 0.024 0.000 1.033 87 L CA -0.706 54.166 54.840 0.053 0.000 0.807 87 L CB 1.697 43.785 42.059 0.048 0.000 1.209 87 L HN 0.176 nan 8.230 nan 0.000 0.423 88 S N 1.488 117.199 115.700 0.019 0.000 2.481 88 S HA -0.035 4.438 4.470 0.004 0.000 0.231 88 S C 0.411 175.012 174.600 0.002 0.000 0.996 88 S CA 0.110 58.315 58.200 0.009 0.000 0.942 88 S CB -0.119 63.087 63.200 0.010 0.000 0.768 88 S HN 0.761 nan 8.310 nan 0.000 0.520 89 Q N -0.773 119.028 119.800 0.002 0.000 2.575 89 Q HA 0.580 4.922 4.340 0.004 0.000 0.290 89 Q C -3.523 172.473 176.000 -0.007 0.000 0.963 89 Q CA -2.511 53.289 55.803 -0.005 0.000 0.783 89 Q CB 0.314 29.049 28.738 -0.004 0.000 1.467 89 Q HN -0.056 nan 8.270 nan 0.000 0.402 90 P HA 0.061 nan 4.420 nan 0.000 0.266 90 P C -1.140 176.151 177.300 -0.016 0.000 1.195 90 P CA -0.087 63.000 63.100 -0.022 0.000 0.768 90 P CB 0.424 32.105 31.700 -0.032 0.000 0.838 91 K N 3.533 123.921 120.400 -0.019 0.000 2.211 91 K HA 0.420 4.742 4.320 0.004 0.000 0.275 91 K C -0.883 175.709 176.600 -0.012 0.000 1.024 91 K CA -0.186 56.095 56.287 -0.010 0.000 0.887 91 K CB -0.099 32.397 32.500 -0.007 0.000 1.084 91 K HN 0.328 nan 8.250 nan 0.000 0.463 92 I N 4.896 125.466 120.570 0.000 0.000 2.339 92 I HA 0.292 4.465 4.170 0.004 0.000 0.290 92 I C -0.805 175.329 176.117 0.028 0.000 0.994 92 I CA -1.152 60.153 61.300 0.008 0.000 1.191 92 I CB 1.794 39.798 38.000 0.008 0.000 1.343 92 I HN 0.228 nan 8.210 nan 0.000 0.458 93 V N 6.921 126.860 119.914 0.043 0.000 2.417 93 V HA 0.333 4.456 4.120 0.004 0.000 0.291 93 V C 0.071 176.228 176.094 0.105 0.000 1.024 93 V CA -0.928 61.414 62.300 0.071 0.000 0.861 93 V CB 1.596 33.467 31.823 0.080 0.000 0.985 93 V HN 0.627 nan 8.190 nan 0.000 0.436 94 K N 3.055 123.524 120.400 0.115 0.000 2.144 94 K HA 0.236 4.558 4.320 0.004 0.000 0.270 94 K C -0.597 176.151 176.600 0.247 0.000 1.005 94 K CA -0.559 55.824 56.287 0.160 0.000 0.932 94 K CB 1.298 33.867 32.500 0.115 0.000 1.021 94 K HN 0.661 nan 8.250 nan 0.000 0.462 95 W N 3.839 125.203 121.300 0.106 0.000 2.308 95 W HA -0.001 4.661 4.660 0.004 0.000 0.324 95 W C -0.427 176.169 176.519 0.128 0.000 1.387 95 W CA 0.088 57.510 57.345 0.129 0.000 1.250 95 W CB 0.277 29.837 29.460 0.167 0.000 1.257 95 W HN 0.422 nan 8.180 nan 0.000 0.554 96 D N 5.913 126.170 120.400 -0.238 0.000 2.453 96 D HA 0.144 4.786 4.640 0.004 0.000 0.238 96 D C 1.175 177.128 176.300 -0.578 0.000 1.088 96 D CA -0.523 53.271 54.000 -0.343 0.000 0.854 96 D CB 0.890 41.624 40.800 -0.111 0.000 1.076 96 D HN 0.647 nan 8.370 nan 0.000 0.533 97 R N 2.025 122.014 120.500 -0.852 0.000 2.276 97 R HA 0.083 4.426 4.340 0.004 0.000 0.203 97 R C -0.202 175.945 176.300 -0.255 0.000 1.017 97 R CA 0.573 56.263 56.100 -0.683 0.000 1.010 97 R CB 0.236 30.039 30.300 -0.828 0.000 0.900 97 R HN 0.070 nan 8.270 nan 0.000 0.469 98 D N 0.830 121.109 120.400 -0.202 0.000 2.358 98 D HA 0.123 4.765 4.640 0.004 0.000 0.224 98 D C 0.310 176.575 176.300 -0.058 0.000 1.123 98 D CA 0.158 54.099 54.000 -0.099 0.000 0.833 98 D CB 0.186 40.935 40.800 -0.085 0.000 0.946 98 D HN 0.296 nan 8.370 nan 0.000 0.505 99 M N 0.000 119.569 119.600 -0.052 0.000 2.572 99 M HA 0.000 4.483 4.480 0.004 0.000 0.227 99 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 99 M CB 0.000 32.601 32.600 0.002 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411