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 3mzt_1_F DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK 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 0.000 176.350 176.300 0.083 0.000 1.140 0 M CA 0.000 55.400 55.300 0.167 0.000 0.988 0 M CB 0.000 32.670 32.600 0.117 0.000 1.302 1 I N 1.297 121.882 120.570 0.026 0.000 2.863 1 I HA 0.754 4.918 4.170 -0.010 0.000 0.311 1 I C -1.316 174.710 176.117 -0.152 0.000 1.026 1 I CA -0.656 60.540 61.300 -0.173 0.000 1.077 1 I CB 2.123 39.883 38.000 -0.401 0.000 1.262 1 I HN 0.343 nan 8.210 nan 0.000 0.461 2 Q N 5.259 124.972 119.800 -0.146 0.000 2.337 2 Q HA 0.609 4.943 4.340 -0.010 0.000 0.270 2 Q C -1.402 174.593 176.000 -0.008 0.000 1.043 2 Q CA -0.576 55.238 55.803 0.018 0.000 0.794 2 Q CB 1.629 30.405 28.738 0.063 0.000 1.281 2 Q HN 0.660 nan 8.270 nan 0.000 0.446 3 R N 1.249 121.832 120.500 0.137 0.000 2.663 3 R HA 0.461 4.796 4.340 -0.010 0.000 0.267 3 R C -1.210 175.218 176.300 0.215 0.000 1.038 3 R CA -0.513 55.684 56.100 0.161 0.000 0.886 3 R CB 1.958 32.373 30.300 0.193 0.000 1.249 3 R HN 0.682 nan 8.270 nan 0.000 0.463 4 T N 3.077 117.721 114.554 0.149 0.000 2.926 4 T HA 0.299 4.643 4.350 -0.010 0.000 0.307 4 T C -2.270 172.468 174.700 0.062 0.000 1.059 4 T CA -1.062 61.111 62.100 0.121 0.000 1.122 4 T CB 0.696 69.622 68.868 0.097 0.000 0.972 4 T HN 0.338 nan 8.240 nan 0.000 0.545 5 P HA 0.293 nan 4.420 nan 0.000 0.282 5 P C -0.770 176.506 177.300 -0.041 0.000 1.262 5 P CA -0.515 62.536 63.100 -0.081 0.000 0.773 5 P CB 0.499 32.120 31.700 -0.133 0.000 0.879 6 K N 3.535 123.899 120.400 -0.060 0.000 2.350 6 K HA 0.350 4.664 4.320 -0.010 0.000 0.279 6 K C -0.552 176.048 176.600 0.000 0.000 1.027 6 K CA -0.176 56.101 56.287 -0.015 0.000 0.969 6 K CB 0.063 32.556 32.500 -0.011 0.000 0.954 6 K HN 0.434 nan 8.250 nan 0.000 0.474 7 I N 4.636 125.237 120.570 0.052 0.000 2.478 7 I HA 0.154 4.318 4.170 -0.010 0.000 0.287 7 I C -0.824 175.377 176.117 0.140 0.000 1.042 7 I CA -0.701 60.653 61.300 0.090 0.000 1.067 7 I CB 1.895 39.938 38.000 0.072 0.000 1.233 7 I HN 0.552 nan 8.210 nan 0.000 0.431 8 Q N 6.297 126.227 119.800 0.216 0.000 2.340 8 Q HA 0.673 5.007 4.340 -0.010 0.000 0.268 8 Q C -1.244 174.960 176.000 0.340 0.000 1.031 8 Q CA -0.951 55.004 55.803 0.254 0.000 0.804 8 Q CB 3.226 32.107 28.738 0.238 0.000 1.286 8 Q HN 0.354 nan 8.270 nan 0.000 0.448 9 V N 3.615 123.722 119.914 0.322 0.000 2.409 9 V HA 0.586 4.700 4.120 -0.010 0.000 0.291 9 V C -1.039 175.310 176.094 0.424 0.000 1.020 9 V CA -0.714 61.754 62.300 0.281 0.000 0.848 9 V CB 0.362 32.329 31.823 0.240 0.000 0.990 9 V HN 0.793 nan 8.190 nan 0.000 0.430 10 Y N 1.852 122.224 120.300 0.120 0.000 2.638 10 Y HA 0.817 5.361 4.550 -0.010 0.000 0.335 10 Y C -0.284 175.580 175.900 -0.060 0.000 1.155 10 Y CA -1.292 56.905 58.100 0.161 0.000 1.046 10 Y CB 1.193 39.724 38.460 0.118 0.000 1.303 10 Y HN 0.542 nan 8.280 nan 0.000 0.460 11 S N 1.247 116.999 115.700 0.086 0.000 2.608 11 S HA 0.456 4.921 4.470 -0.010 0.000 0.291 11 S C 0.740 175.433 174.600 0.154 0.000 1.146 11 S CA -0.633 57.545 58.200 -0.037 0.000 1.043 11 S CB 2.255 65.545 63.200 0.149 0.000 1.037 11 S HN 1.017 nan 8.310 nan 0.000 0.520 12 R N 0.490 121.040 120.500 0.083 0.000 2.070 12 R HA 0.029 4.363 4.340 -0.010 0.000 0.232 12 R C -0.329 175.874 176.300 -0.163 0.000 1.138 12 R CA 1.169 57.256 56.100 -0.022 0.000 0.936 12 R CB -0.205 30.055 30.300 -0.066 0.000 0.839 12 R HN 0.667 nan 8.270 nan 0.000 0.429 13 F N 0.406 120.448 119.950 0.152 0.000 2.450 13 F HA 0.416 4.943 4.527 0.001 0.000 0.328 13 F C -1.822 174.068 175.800 0.149 0.000 1.068 13 F CA -2.934 55.139 58.000 0.122 0.000 1.007 13 F CB 0.789 39.844 39.000 0.092 0.000 1.251 13 F HN 0.027 nan 8.300 nan 0.000 0.492 14 P HA 0.178 nan 4.420 nan 0.000 0.271 14 P C -1.256 176.195 177.300 0.252 0.000 1.218 14 P CA -0.371 62.886 63.100 0.261 0.000 0.780 14 P CB 0.510 32.324 31.700 0.191 0.000 0.901 15 A N 2.672 125.655 122.820 0.272 0.000 2.362 15 A HA 0.255 4.569 4.320 -0.010 0.000 0.276 15 A C -0.006 177.666 177.584 0.146 0.000 1.153 15 A CA -0.165 52.025 52.037 0.256 0.000 0.813 15 A CB -0.190 19.081 19.000 0.452 0.000 1.081 15 A HN 0.531 nan 8.150 nan 0.000 0.507 16 E N 2.622 122.867 120.200 0.076 0.000 2.185 16 E HA 0.150 4.494 4.350 -0.010 0.000 0.261 16 E C -0.889 175.718 176.600 0.012 0.000 0.879 16 E CA -0.968 55.454 56.400 0.037 0.000 0.756 16 E CB 1.121 30.825 29.700 0.006 0.000 1.152 16 E HN 0.705 nan 8.360 nan 0.000 0.416 17 N N 1.396 120.115 118.700 0.031 0.000 2.292 17 N HA -0.067 4.667 4.740 -0.010 0.000 0.258 17 N C 1.140 176.643 175.510 -0.012 0.000 1.261 17 N CA 1.580 54.643 53.050 0.022 0.000 0.845 17 N CB 0.956 39.466 38.487 0.038 0.000 1.064 17 N HN 0.943 nan 8.380 nan 0.000 0.471 18 G N 1.504 110.285 108.800 -0.032 0.000 2.320 18 G HA2 -0.286 3.668 3.960 -0.010 0.000 0.242 18 G HA3 -0.286 3.668 3.960 -0.010 0.000 0.242 18 G C 0.080 174.935 174.900 -0.075 0.000 1.033 18 G CA 0.125 45.199 45.100 -0.044 0.000 0.620 18 G HN 0.522 nan 8.290 nan 0.000 0.517 19 K N 1.569 121.917 120.400 -0.087 0.000 2.322 19 K HA 0.448 4.762 4.320 -0.010 0.000 0.283 19 K C 0.608 177.103 176.600 -0.175 0.000 1.042 19 K CA 0.136 56.357 56.287 -0.110 0.000 0.958 19 K CB 1.519 33.964 32.500 -0.091 0.000 0.984 19 K HN 0.292 nan 8.250 nan 0.000 0.473 20 S N 2.627 118.226 115.700 -0.169 0.000 2.572 20 S HA 0.086 4.550 4.470 -0.010 0.000 0.279 20 S C 0.068 174.547 174.600 -0.202 0.000 1.341 20 S CA -0.092 57.978 58.200 -0.217 0.000 1.043 20 S CB 0.299 63.407 63.200 -0.154 0.000 0.887 20 S HN 0.694 nan 8.310 nan 0.000 0.516 21 N N 1.130 119.666 118.700 -0.272 0.000 3.364 21 N HA 0.486 5.220 4.740 -0.010 0.000 0.294 21 N C -2.127 173.420 175.510 0.063 0.000 1.562 21 N CA -0.539 52.491 53.050 -0.034 0.000 0.862 21 N CB 0.707 39.122 38.487 -0.120 0.000 1.691 21 N HN 0.547 nan 8.380 nan 0.000 0.572 22 F N 0.649 120.799 119.950 0.333 0.000 2.551 22 F HA 0.555 5.075 4.527 -0.012 0.000 0.316 22 F C -0.257 175.541 175.800 -0.004 0.000 1.089 22 F CA -0.758 57.385 58.000 0.238 0.000 0.915 22 F CB 1.727 40.778 39.000 0.085 0.000 1.186 22 F HN 0.237 nan 8.300 nan 0.000 0.456 23 L N 4.572 125.606 121.223 -0.316 0.000 2.317 23 L HA 0.552 4.886 4.340 -0.010 0.000 0.281 23 L C -1.043 175.563 176.870 -0.440 0.000 1.024 23 L CA -0.302 54.039 54.840 -0.832 0.000 0.810 23 L CB 1.007 42.158 42.059 -1.514 0.000 1.240 23 L HN 0.501 nan 8.230 nan 0.000 0.427 24 N N 3.536 121.861 118.700 -0.624 0.000 2.269 24 N HA 0.405 5.139 4.740 -0.010 0.000 0.304 24 N C -1.676 173.630 175.510 -0.341 0.000 1.072 24 N CA -0.403 52.330 53.050 -0.528 0.000 0.802 24 N CB 2.140 39.922 38.487 -1.174 0.000 1.348 24 N HN 0.584 nan 8.380 nan 0.000 0.484 25 c N 3.180 121.785 118.600 0.008 0.000 2.344 25 c HA 0.411 4.975 4.570 -0.010 0.000 0.326 25 c C -0.884 173.407 174.090 0.335 0.000 1.201 25 c CA -0.716 55.704 56.329 0.151 0.000 1.410 25 c CB -1.160 41.413 42.510 0.105 0.000 2.070 25 c HN 0.726 nan 8.230 nan 0.000 0.445 26 Y N 5.701 126.153 120.300 0.252 0.000 2.341 26 Y HA 0.647 5.191 4.550 -0.010 0.000 0.340 26 Y C -0.431 175.572 175.900 0.172 0.000 0.997 26 Y CA -0.242 58.006 58.100 0.246 0.000 1.149 26 Y CB 1.112 39.714 38.460 0.237 0.000 1.171 26 Y HN 0.533 nan 8.280 nan 0.000 0.494 27 V N 6.328 126.181 119.914 -0.102 0.000 2.417 27 V HA 0.613 4.727 4.120 -0.010 0.000 0.291 27 V C -0.508 175.337 176.094 -0.415 0.000 1.024 27 V CA -0.479 61.742 62.300 -0.130 0.000 0.861 27 V CB 1.235 33.095 31.823 0.062 0.000 0.985 27 V HN 0.852 nan 8.190 nan 0.000 0.436 28 S N 2.698 118.109 115.700 -0.482 0.000 2.661 28 S HA 1.049 5.513 4.470 -0.010 0.000 0.285 28 S C -0.177 173.901 174.600 -0.870 0.000 1.138 28 S CA -0.022 57.706 58.200 -0.787 0.000 0.855 28 S CB 2.473 65.374 63.200 -0.498 0.000 1.136 28 S HN 1.715 nan 8.310 nan 0.000 0.484 29 G N 0.038 108.094 108.800 -1.241 0.000 2.441 29 G HA2 0.387 4.341 3.960 -0.010 0.000 0.222 29 G HA3 0.387 4.341 3.960 -0.010 0.000 0.222 29 G C -2.172 172.276 174.900 -0.753 0.000 1.254 29 G CA -0.773 43.870 45.100 -0.761 0.000 0.959 29 G HN 0.742 nan 8.290 nan 0.000 0.474 30 F N 0.710 120.749 119.950 0.149 0.000 2.565 30 F HA 0.665 5.186 4.527 -0.009 0.000 0.313 30 F C 0.175 176.166 175.800 0.318 0.000 1.091 30 F CA -0.372 57.722 58.000 0.156 0.000 0.915 30 F CB 1.770 40.677 39.000 -0.156 0.000 1.208 30 F HN 0.616 nan 8.300 nan 0.000 0.453 31 H N 0.936 120.365 119.070 0.598 0.000 2.905 31 H HA -0.103 4.448 4.556 -0.010 0.000 0.331 31 H C -2.186 173.199 175.328 0.095 0.000 1.078 31 H CA 0.098 56.307 56.048 0.268 0.000 1.084 31 H CB -0.959 28.932 29.762 0.215 0.000 1.617 31 H HN 0.384 nan 8.280 nan 0.000 0.383 32 P HA -0.207 nan 4.420 nan 0.000 0.214 32 P C 0.772 177.926 177.300 -0.243 0.000 1.163 32 P CA 2.216 64.845 63.100 -0.786 0.000 0.889 32 P CB -0.043 31.165 31.700 -0.820 0.000 0.790 33 S N -0.394 115.179 115.700 -0.213 0.000 3.255 33 S HA -0.237 4.227 4.470 -0.010 0.000 0.358 33 S C -0.072 174.457 174.600 -0.119 0.000 0.915 33 S CA 0.803 58.903 58.200 -0.168 0.000 1.335 33 S CB -2.745 60.373 63.200 -0.135 0.000 0.938 33 S HN 0.360 nan 8.310 nan 0.000 0.550 34 D N -1.753 118.575 120.400 -0.120 0.000 3.059 34 D HA -0.209 4.426 4.640 -0.010 0.000 0.220 34 D C 0.345 176.617 176.300 -0.046 0.000 1.169 34 D CA 1.343 55.295 54.000 -0.081 0.000 0.902 34 D CB -1.663 39.089 40.800 -0.081 0.000 1.116 34 D HN 1.097 nan 8.370 nan 0.000 0.417 35 I N 0.572 121.128 120.570 -0.023 0.000 2.948 35 I HA -0.137 4.027 4.170 -0.010 0.000 0.303 35 I C 0.505 176.619 176.117 -0.006 0.000 1.224 35 I CA 0.886 62.213 61.300 0.045 0.000 1.442 35 I CB 0.432 38.470 38.000 0.064 0.000 1.328 35 I HN 0.003 nan 8.210 nan 0.000 0.578 36 E N 6.635 126.826 120.200 -0.015 0.000 2.165 36 E HA 0.467 4.812 4.350 -0.010 0.000 0.266 36 E C -1.654 174.856 176.600 -0.150 0.000 0.889 36 E CA -0.711 55.646 56.400 -0.072 0.000 0.756 36 E CB 1.733 31.405 29.700 -0.047 0.000 1.131 36 E HN 0.452 nan 8.360 nan 0.000 0.411 37 V N 4.271 123.985 119.914 -0.332 0.000 2.540 37 V HA 0.438 4.552 4.120 -0.010 0.000 0.302 37 V C -0.429 175.371 176.094 -0.490 0.000 1.035 37 V CA -0.868 61.113 62.300 -0.531 0.000 0.873 37 V CB 2.002 33.187 31.823 -1.062 0.000 0.992 37 V HN 0.662 nan 8.190 nan 0.000 0.428 38 D N 2.987 123.218 120.400 -0.283 0.000 2.601 38 D HA 0.660 5.294 4.640 -0.010 0.000 0.230 38 D C -0.934 175.301 176.300 -0.107 0.000 1.106 38 D CA -0.338 53.566 54.000 -0.161 0.000 0.873 38 D CB 2.854 43.603 40.800 -0.085 0.000 1.515 38 D HN 0.301 nan 8.370 nan 0.000 0.468 39 L N 1.118 122.311 121.223 -0.050 0.000 2.334 39 L HA 0.573 4.907 4.340 -0.010 0.000 0.276 39 L C -0.564 176.318 176.870 0.019 0.000 1.014 39 L CA -0.802 54.029 54.840 -0.015 0.000 0.815 39 L CB 1.473 43.519 42.059 -0.021 0.000 1.268 39 L HN 0.102 nan 8.230 nan 0.000 0.428 40 L N 2.913 124.166 121.223 0.050 0.000 2.385 40 L HA 0.519 4.853 4.340 -0.010 0.000 0.273 40 L C -0.457 176.455 176.870 0.070 0.000 0.990 40 L CA -0.605 54.264 54.840 0.049 0.000 0.821 40 L CB 2.095 44.169 42.059 0.025 0.000 1.279 40 L HN 0.505 nan 8.230 nan 0.000 0.412 41 K N 4.019 124.427 120.400 0.012 0.000 2.347 41 K HA 0.271 4.585 4.320 -0.010 0.000 0.262 41 K C -0.501 176.004 176.600 -0.159 0.000 1.052 41 K CA -0.372 55.815 56.287 -0.167 0.000 0.946 41 K CB 0.355 32.824 32.500 -0.052 0.000 1.220 41 K HN 0.685 nan 8.250 nan 0.000 0.450 42 N N 3.423 122.009 118.700 -0.190 0.000 2.746 42 N HA -0.190 4.544 4.740 -0.010 0.000 0.250 42 N C 0.538 176.017 175.510 -0.052 0.000 1.055 42 N CA 1.271 54.257 53.050 -0.107 0.000 0.699 42 N CB -1.489 36.937 38.487 -0.101 0.000 0.919 42 N HN 1.078 nan 8.380 nan 0.000 0.548 43 G N -1.347 107.434 108.800 -0.032 0.000 2.212 43 G HA2 -0.349 3.605 3.960 -0.010 0.000 0.266 43 G HA3 -0.349 3.605 3.960 -0.010 0.000 0.266 43 G C -0.175 174.719 174.900 -0.009 0.000 0.978 43 G CA 0.784 45.877 45.100 -0.012 0.000 0.632 43 G HN 0.463 nan 8.290 nan 0.000 0.537 44 E N 0.567 120.759 120.200 -0.014 0.000 2.197 44 E HA 0.395 4.739 4.350 -0.010 0.000 0.281 44 E C 0.664 177.267 176.600 0.006 0.000 0.995 44 E CA -0.816 55.582 56.400 -0.004 0.000 0.808 44 E CB 1.161 30.858 29.700 -0.005 0.000 1.093 44 E HN 0.505 nan 8.360 nan 0.000 0.394 45 R N 3.353 123.857 120.500 0.007 0.000 2.570 45 R HA 0.126 4.461 4.340 -0.010 0.000 0.277 45 R C -0.022 176.290 176.300 0.020 0.000 1.039 45 R CA -0.022 56.084 56.100 0.009 0.000 1.065 45 R CB 0.241 30.542 30.300 0.002 0.000 0.964 45 R HN 0.472 nan 8.270 nan 0.000 0.428 46 I N 3.808 124.395 120.570 0.027 0.000 2.499 46 I HA 0.078 4.242 4.170 -0.010 0.000 0.296 46 I C 1.134 177.269 176.117 0.030 0.000 0.992 46 I CA -0.635 60.687 61.300 0.037 0.000 1.297 46 I CB 1.767 39.797 38.000 0.051 0.000 1.410 46 I HN 0.689 nan 8.210 nan 0.000 0.507 47 E N 3.474 123.692 120.200 0.030 0.000 2.045 47 E HA 0.006 4.350 4.350 -0.010 0.000 0.190 47 E C 0.500 177.117 176.600 0.028 0.000 0.968 47 E CA 0.882 57.298 56.400 0.027 0.000 0.813 47 E CB 0.066 29.781 29.700 0.024 0.000 0.780 47 E HN 0.425 nan 8.360 nan 0.000 0.455 48 K N 2.302 122.716 120.400 0.024 0.000 2.449 48 K HA 0.100 4.414 4.320 -0.010 0.000 0.237 48 K C -0.330 176.274 176.600 0.007 0.000 1.265 48 K CA -0.115 56.183 56.287 0.018 0.000 1.193 48 K CB -0.279 32.233 32.500 0.021 0.000 1.515 48 K HN -0.042 nan 8.250 nan 0.000 0.259 49 V N -0.478 119.442 119.914 0.010 0.000 2.370 49 V HA 0.354 4.468 4.120 -0.010 0.000 0.283 49 V C 0.104 176.152 176.094 -0.078 0.000 1.023 49 V CA -0.997 61.297 62.300 -0.009 0.000 0.857 49 V CB 1.485 33.354 31.823 0.077 0.000 0.985 49 V HN 0.182 nan 8.190 nan 0.000 0.443 50 E N 4.169 124.163 120.200 -0.342 0.000 2.280 50 E HA 0.536 4.880 4.350 -0.010 0.000 0.261 50 E C -0.561 175.637 176.600 -0.670 0.000 1.088 50 E CA -0.362 55.700 56.400 -0.564 0.000 0.915 50 E CB 1.639 30.841 29.700 -0.829 0.000 1.141 50 E HN 1.042 nan 8.360 nan 0.000 0.433 51 H N -2.591 116.127 119.070 -0.587 0.000 3.008 51 H HA 0.403 4.953 4.556 -0.010 0.000 0.354 51 H C -0.552 174.676 175.328 -0.166 0.000 1.252 51 H CA -0.836 54.873 56.048 -0.564 0.000 1.117 51 H CB 0.922 30.002 29.762 -1.138 0.000 1.857 51 H HN 0.464 nan 8.280 nan 0.000 0.547 52 S N 0.886 116.647 115.700 0.101 0.000 2.655 52 S HA 0.124 4.588 4.470 -0.010 0.000 0.265 52 S C -0.137 174.532 174.600 0.115 0.000 1.240 52 S CA -0.748 57.516 58.200 0.106 0.000 0.986 52 S CB 0.665 63.969 63.200 0.173 0.000 0.985 52 S HN 0.601 nan 8.310 nan 0.000 0.562 53 D N 0.327 120.774 120.400 0.079 0.000 2.378 53 D HA 0.187 4.821 4.640 -0.010 0.000 0.238 53 D C -0.122 176.230 176.300 0.087 0.000 1.180 53 D CA -0.134 53.921 54.000 0.091 0.000 0.895 53 D CB 0.188 41.021 40.800 0.054 0.000 1.192 53 D HN 0.489 nan 8.370 nan 0.000 0.438 54 L N 0.627 121.903 121.223 0.089 0.000 2.276 54 L HA 0.247 4.581 4.340 -0.010 0.000 0.286 54 L C -0.490 176.399 176.870 0.031 0.000 1.061 54 L CA 0.036 54.916 54.840 0.067 0.000 0.807 54 L CB 0.972 43.084 42.059 0.088 0.000 1.177 54 L HN 0.116 nan 8.230 nan 0.000 0.429 55 S N 5.505 121.073 115.700 -0.220 0.000 2.525 55 S HA 0.804 5.269 4.470 -0.010 0.000 0.290 55 S C -0.643 173.819 174.600 -0.230 0.000 1.152 55 S CA -0.413 57.548 58.200 -0.399 0.000 1.072 55 S CB 0.990 63.605 63.200 -0.976 0.000 1.027 55 S HN 0.586 nan 8.310 nan 0.000 0.500 56 F N -0.871 118.860 119.950 -0.365 0.000 2.789 56 F HA 0.872 5.393 4.527 -0.010 0.000 0.319 56 F C -0.169 175.428 175.800 -0.337 0.000 1.168 56 F CA -1.098 56.696 58.000 -0.344 0.000 0.934 56 F CB 0.768 39.444 39.000 -0.539 0.000 1.375 56 F HN 0.584 nan 8.300 nan 0.000 0.480 57 S N -0.368 115.243 115.700 -0.149 0.000 2.874 57 S HA 0.497 4.961 4.470 -0.010 0.000 0.318 57 S C 0.370 174.907 174.600 -0.106 0.000 1.109 57 S CA -0.829 57.251 58.200 -0.199 0.000 0.878 57 S CB 1.657 64.798 63.200 -0.097 0.000 1.307 57 S HN 0.747 nan 8.310 nan 0.000 0.592 58 K N 0.950 121.322 120.400 -0.047 0.000 2.009 58 K HA -0.139 4.175 4.320 -0.010 0.000 0.210 58 K C 1.107 177.785 176.600 0.131 0.000 1.049 58 K CA 2.147 58.449 56.287 0.026 0.000 0.929 58 K CB -0.671 31.860 32.500 0.051 0.000 0.714 58 K HN 0.807 nan 8.250 nan 0.000 0.440 59 D N -1.522 118.985 120.400 0.177 0.000 2.352 59 D HA -0.124 4.511 4.640 -0.010 0.000 0.232 59 D C -0.390 176.176 176.300 0.443 0.000 1.055 59 D CA -0.016 54.164 54.000 0.300 0.000 0.891 59 D CB -0.547 40.414 40.800 0.269 0.000 0.897 59 D HN 0.303 nan 8.370 nan 0.000 0.529 60 W N 0.954 122.386 121.300 0.220 0.000 4.435 60 W HA -0.269 4.385 4.660 -0.010 0.000 0.351 60 W C 0.086 176.681 176.519 0.126 0.000 1.319 60 W CA 0.587 58.040 57.345 0.180 0.000 0.791 60 W CB -2.428 27.114 29.460 0.137 0.000 2.419 60 W HN 0.156 nan 8.180 nan 0.000 1.406 61 S N 0.784 116.590 115.700 0.177 0.000 2.592 61 S HA 0.752 5.216 4.470 -0.010 0.000 0.271 61 S C -0.461 174.162 174.600 0.038 0.000 1.326 61 S CA -0.040 58.032 58.200 -0.213 0.000 1.024 61 S CB 1.562 64.420 63.200 -0.571 0.000 0.921 61 S HN 0.622 nan 8.310 nan 0.000 0.527 62 F N -1.199 118.621 119.950 -0.216 0.000 2.668 62 F HA 0.807 5.328 4.527 -0.010 0.000 0.309 62 F C -1.102 174.641 175.800 -0.095 0.000 1.117 62 F CA -1.688 56.241 58.000 -0.119 0.000 0.951 62 F CB 0.585 39.572 39.000 -0.023 0.000 1.323 62 F HN 0.742 nan 8.300 nan 0.000 0.451 63 Y N 1.255 121.520 120.300 -0.059 0.000 2.805 63 Y HA 0.954 5.498 4.550 -0.010 0.000 0.323 63 Y C -1.789 174.119 175.900 0.013 0.000 1.279 63 Y CA -2.041 55.896 58.100 -0.271 0.000 1.103 63 Y CB 1.656 39.868 38.460 -0.414 0.000 1.324 63 Y HN 1.087 nan 8.280 nan 0.000 0.498 64 L N 1.193 122.492 121.223 0.127 0.000 3.189 64 L HA 0.542 4.876 4.340 -0.010 0.000 0.244 64 L C -2.606 174.408 176.870 0.239 0.000 0.980 64 L CA -0.345 54.615 54.840 0.200 0.000 1.035 64 L CB 1.927 44.145 42.059 0.265 0.000 1.625 64 L HN 0.941 nan 8.230 nan 0.000 0.447 65 L N 3.845 125.251 121.223 0.306 0.000 2.410 65 L HA 0.727 5.061 4.340 -0.010 0.000 0.270 65 L C -1.771 175.289 176.870 0.317 0.000 0.983 65 L CA -0.024 55.056 54.840 0.401 0.000 0.822 65 L CB 1.777 44.104 42.059 0.446 0.000 1.285 65 L HN 0.572 nan 8.230 nan 0.000 0.409 66 Y N 4.523 124.978 120.300 0.259 0.000 2.446 66 Y HA 0.709 5.253 4.550 -0.010 0.000 0.338 66 Y C -0.754 175.263 175.900 0.195 0.000 1.055 66 Y CA -0.175 58.019 58.100 0.156 0.000 1.101 66 Y CB 1.831 40.326 38.460 0.059 0.000 1.221 66 Y HN 0.588 nan 8.280 nan 0.000 0.460 67 Y N -1.379 119.018 120.300 0.161 0.000 2.624 67 Y HA 0.721 5.264 4.550 -0.011 0.000 0.334 67 Y C -1.131 174.845 175.900 0.126 0.000 1.155 67 Y CA -1.217 56.933 58.100 0.084 0.000 1.046 67 Y CB 1.668 40.167 38.460 0.065 0.000 1.316 67 Y HN 0.532 nan 8.280 nan 0.000 0.457 68 T N 1.316 116.001 114.554 0.220 0.000 2.923 68 T HA 0.427 4.771 4.350 -0.010 0.000 0.311 68 T C -1.431 173.272 174.700 0.006 0.000 1.183 68 T CA -0.663 61.517 62.100 0.134 0.000 1.020 68 T CB 1.229 70.090 68.868 -0.012 0.000 1.165 68 T HN 0.989 nan 8.240 nan 0.000 0.482 69 E N 3.502 123.517 120.200 -0.308 0.000 2.392 69 E HA 0.526 4.870 4.350 -0.010 0.000 0.264 69 E C -0.576 175.906 176.600 -0.197 0.000 1.024 69 E CA -0.230 55.643 56.400 -0.878 0.000 0.903 69 E CB 0.200 29.368 29.700 -0.887 0.000 0.963 69 E HN 0.495 nan 8.360 nan 0.000 0.432 70 F N -0.563 119.099 119.950 -0.479 0.000 2.779 70 F HA 0.686 5.210 4.527 -0.005 0.000 0.316 70 F C -1.356 174.286 175.800 -0.264 0.000 1.164 70 F CA -0.852 56.953 58.000 -0.326 0.000 0.924 70 F CB 1.322 40.056 39.000 -0.443 0.000 1.348 70 F HN 0.504 nan 8.300 nan 0.000 0.467 71 T N 2.580 116.814 114.554 -0.534 0.000 3.078 71 T HA 0.570 4.914 4.350 -0.010 0.000 0.328 71 T C -3.124 171.335 174.700 -0.402 0.000 0.987 71 T CA -1.420 60.334 62.100 -0.576 0.000 1.049 71 T CB 1.035 69.744 68.868 -0.265 0.000 1.011 71 T HN 0.676 nan 8.240 nan 0.000 0.463 72 P HA 0.374 nan 4.420 nan 0.000 0.270 72 P C -0.171 177.191 177.300 0.104 0.000 1.223 72 P CA 0.098 63.172 63.100 -0.044 0.000 0.785 72 P CB 0.820 32.548 31.700 0.046 0.000 0.923 73 T N -2.529 112.168 114.554 0.239 0.000 2.787 73 T HA 0.357 4.701 4.350 -0.010 0.000 0.297 73 T C 0.683 175.486 174.700 0.171 0.000 1.221 73 T CA -0.634 61.559 62.100 0.154 0.000 1.006 73 T CB 1.150 70.090 68.868 0.120 0.000 1.328 73 T HN 0.193 nan 8.240 nan 0.000 0.509 74 E N 0.498 120.760 120.200 0.103 0.000 2.170 74 E HA 0.042 4.386 4.350 -0.010 0.000 0.191 74 E C 1.855 178.496 176.600 0.069 0.000 0.981 74 E CA 0.824 57.270 56.400 0.077 0.000 0.830 74 E CB -0.336 29.389 29.700 0.043 0.000 0.775 74 E HN 0.824 nan 8.360 nan 0.000 0.470 75 K N 0.708 121.146 120.400 0.063 0.000 2.097 75 K HA -0.014 4.300 4.320 -0.010 0.000 0.205 75 K C 0.040 176.659 176.600 0.032 0.000 1.050 75 K CA 1.005 57.316 56.287 0.039 0.000 0.938 75 K CB -0.117 32.401 32.500 0.029 0.000 0.718 75 K HN -0.052 nan 8.250 nan 0.000 0.442 76 D N 1.932 122.367 120.400 0.059 0.000 2.304 76 D HA 0.143 4.777 4.640 -0.010 0.000 0.250 76 D C -0.469 175.801 176.300 -0.051 0.000 1.107 76 D CA 0.024 53.999 54.000 -0.041 0.000 0.885 76 D CB 1.084 41.858 40.800 -0.043 0.000 1.192 76 D HN 0.075 nan 8.370 nan 0.000 0.436 77 E N 1.679 121.767 120.200 -0.186 0.000 2.134 77 E HA 0.251 4.595 4.350 -0.010 0.000 0.278 77 E C -0.934 175.552 176.600 -0.191 0.000 0.959 77 E CA -0.528 55.828 56.400 -0.073 0.000 0.783 77 E CB 0.857 30.534 29.700 -0.037 0.000 1.095 77 E HN 0.362 nan 8.360 nan 0.000 0.399 78 Y N 0.489 120.942 120.300 0.254 0.000 2.468 78 Y HA 0.675 5.219 4.550 -0.010 0.000 0.342 78 Y C 0.250 176.263 175.900 0.187 0.000 1.021 78 Y CA -0.737 57.485 58.100 0.203 0.000 1.079 78 Y CB 2.255 40.839 38.460 0.205 0.000 1.226 78 Y HN 0.535 nan 8.280 nan 0.000 0.460 79 A N 0.927 123.897 122.820 0.249 0.000 2.608 79 A HA 0.588 4.903 4.320 -0.010 0.000 0.292 79 A C -1.863 175.770 177.584 0.083 0.000 1.066 79 A CA -0.736 51.397 52.037 0.161 0.000 0.676 79 A CB 0.873 19.945 19.000 0.120 0.000 1.277 79 A HN 0.817 nan 8.150 nan 0.000 0.413 80 c N 0.864 119.504 118.600 0.066 0.000 2.358 80 c HA 0.882 5.446 4.570 -0.010 0.000 0.342 80 c C 0.190 174.287 174.090 0.012 0.000 1.234 80 c CA -0.339 56.003 56.329 0.022 0.000 1.969 80 c CB 0.479 43.009 42.510 0.033 0.000 2.346 80 c HN 0.899 nan 8.230 nan 0.000 0.525 81 R N 4.369 124.854 120.500 -0.026 0.000 2.502 81 R HA 0.729 5.063 4.340 -0.010 0.000 0.300 81 R C -1.971 174.300 176.300 -0.049 0.000 0.984 81 R CA -0.355 55.731 56.100 -0.022 0.000 0.882 81 R CB 1.479 31.767 30.300 -0.020 0.000 1.180 81 R HN 0.622 nan 8.270 nan 0.000 0.444 82 V N 4.207 124.109 119.914 -0.020 0.000 2.555 82 V HA 0.433 4.547 4.120 -0.010 0.000 0.302 82 V C -0.517 175.589 176.094 0.020 0.000 1.038 82 V CA -0.927 61.364 62.300 -0.016 0.000 0.887 82 V CB 1.977 33.802 31.823 0.004 0.000 0.991 82 V HN 0.739 nan 8.190 nan 0.000 0.434 83 N N 3.102 121.818 118.700 0.027 0.000 2.399 83 N HA 0.455 5.189 4.740 -0.010 0.000 0.280 83 N C -1.368 174.218 175.510 0.127 0.000 1.008 83 N CA -0.307 52.775 53.050 0.054 0.000 0.894 83 N CB 1.398 39.893 38.487 0.013 0.000 1.273 83 N HN 0.899 nan 8.380 nan 0.000 0.486 84 H N 1.419 120.498 119.070 0.014 0.000 3.046 84 H HA 0.070 4.620 4.556 -0.010 0.000 0.363 84 H C 1.112 176.458 175.328 0.029 0.000 1.203 84 H CA -0.487 55.579 56.048 0.030 0.000 1.169 84 H CB 1.730 31.537 29.762 0.074 0.000 1.851 84 H HN 0.218 nan 8.280 nan 0.000 0.546 85 V N 1.821 121.458 119.914 -0.462 0.000 2.313 85 V HA -0.290 3.824 4.120 -0.010 0.000 0.253 85 V C 2.156 178.184 176.094 -0.110 0.000 1.070 85 V CA 2.793 64.920 62.300 -0.289 0.000 1.057 85 V CB -1.838 29.781 31.823 -0.340 0.000 0.653 85 V HN 0.859 nan 8.190 nan 0.000 0.450 86 T N -1.431 113.125 114.554 0.004 0.000 3.007 86 T HA 0.090 4.434 4.350 -0.010 0.000 0.270 86 T C 0.655 175.439 174.700 0.140 0.000 1.107 86 T CA 0.712 62.911 62.100 0.166 0.000 1.118 86 T CB -0.798 68.272 68.868 0.337 0.000 0.889 86 T HN 0.506 nan 8.240 nan 0.000 0.506 87 L N 2.508 123.817 121.223 0.144 0.000 2.275 87 L HA 0.383 4.717 4.340 -0.010 0.000 0.288 87 L C 1.656 178.556 176.870 0.051 0.000 1.046 87 L CA -0.564 54.334 54.840 0.097 0.000 0.805 87 L CB 1.578 43.703 42.059 0.110 0.000 1.193 87 L HN 0.196 nan 8.230 nan 0.000 0.426 88 S N 1.487 117.209 115.700 0.038 0.000 2.461 88 S HA 0.025 4.489 4.470 -0.010 0.000 0.228 88 S C 0.576 175.187 174.600 0.019 0.000 1.005 88 S CA 0.245 58.457 58.200 0.021 0.000 0.942 88 S CB 0.130 63.341 63.200 0.018 0.000 0.776 88 S HN 0.735 nan 8.310 nan 0.000 0.514 89 Q N 0.448 120.263 119.800 0.026 0.000 2.501 89 Q HA 0.526 4.860 4.340 -0.010 0.000 0.288 89 Q C -3.132 172.885 176.000 0.028 0.000 1.051 89 Q CA -2.432 53.384 55.803 0.022 0.000 0.788 89 Q CB 1.982 30.730 28.738 0.018 0.000 1.469 89 Q HN 0.043 nan 8.270 nan 0.000 0.416 90 P HA -0.034 nan 4.420 nan 0.000 0.263 90 P C -1.322 175.994 177.300 0.026 0.000 1.195 90 P CA 0.176 63.289 63.100 0.022 0.000 0.762 90 P CB 0.364 32.070 31.700 0.010 0.000 0.799 91 K N 3.928 124.348 120.400 0.033 0.000 2.205 91 K HA 0.449 4.763 4.320 -0.010 0.000 0.279 91 K C -0.774 175.844 176.600 0.030 0.000 1.027 91 K CA -0.372 55.935 56.287 0.034 0.000 0.932 91 K CB 0.340 32.866 32.500 0.043 0.000 1.032 91 K HN 0.379 nan 8.250 nan 0.000 0.466 92 I N 4.681 125.271 120.570 0.033 0.000 2.447 92 I HA 0.223 4.387 4.170 -0.010 0.000 0.287 92 I C -0.997 175.150 176.117 0.050 0.000 1.023 92 I CA -1.193 60.129 61.300 0.037 0.000 1.083 92 I CB 2.038 40.057 38.000 0.033 0.000 1.245 92 I HN 0.322 nan 8.210 nan 0.000 0.434 93 V N 6.462 126.414 119.914 0.063 0.000 2.435 93 V HA 0.369 4.483 4.120 -0.010 0.000 0.290 93 V C 0.138 176.298 176.094 0.110 0.000 1.030 93 V CA -0.828 61.522 62.300 0.084 0.000 0.881 93 V CB 1.774 33.655 31.823 0.096 0.000 0.983 93 V HN 0.626 nan 8.190 nan 0.000 0.445 94 K N 2.716 123.185 120.400 0.115 0.000 2.118 94 K HA 0.275 4.589 4.320 -0.010 0.000 0.267 94 K C -0.792 175.945 176.600 0.228 0.000 0.991 94 K CA -0.536 55.843 56.287 0.152 0.000 0.916 94 K CB 1.353 33.914 32.500 0.103 0.000 1.041 94 K HN 0.686 nan 8.250 nan 0.000 0.455 95 W N 3.869 125.224 121.300 0.091 0.000 2.419 95 W HA 0.072 4.726 4.660 -0.011 0.000 0.312 95 W C -0.667 175.919 176.519 0.112 0.000 1.323 95 W CA -0.165 57.241 57.345 0.102 0.000 1.293 95 W CB 0.338 29.866 29.460 0.112 0.000 1.324 95 W HN 0.390 nan 8.180 nan 0.000 0.512 96 D N 5.849 126.059 120.400 -0.316 0.000 2.440 96 D HA 0.139 4.773 4.640 -0.010 0.000 0.239 96 D C 1.312 177.237 176.300 -0.625 0.000 1.084 96 D CA -0.521 53.213 54.000 -0.442 0.000 0.843 96 D CB 1.039 41.746 40.800 -0.154 0.000 1.097 96 D HN 0.668 nan 8.370 nan 0.000 0.531 97 R N 2.195 122.136 120.500 -0.933 0.000 2.316 97 R HA -0.004 4.331 4.340 -0.010 0.000 0.202 97 R C -0.252 175.942 176.300 -0.175 0.000 1.029 97 R CA 0.910 56.656 56.100 -0.589 0.000 1.018 97 R CB 0.226 30.148 30.300 -0.630 0.000 0.888 97 R HN 0.118 nan 8.270 nan 0.000 0.471 98 D N -0.373 119.928 120.400 -0.166 0.000 2.388 98 D HA 0.114 4.748 4.640 -0.010 0.000 0.208 98 D C 0.707 176.986 176.300 -0.034 0.000 1.035 98 D CA 0.391 54.350 54.000 -0.068 0.000 0.875 98 D CB 0.252 41.012 40.800 -0.067 0.000 0.984 98 D HN 0.115 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.573 119.600 -0.045 0.000 2.572 99 M HA 0.000 4.474 4.480 -0.010 0.000 0.227 99 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 99 M CB 0.000 32.597 32.600 -0.004 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411