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 1jgd_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 0.000 176.279 176.300 -0.035 0.000 1.140 0 M CA 0.000 55.277 55.300 -0.039 0.000 0.988 0 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 1 I N 0.247 120.795 120.570 -0.037 0.000 3.042 1 I HA 0.816 5.009 4.170 0.038 0.000 0.310 1 I C -1.406 174.757 176.117 0.077 0.000 1.117 1 I CA -0.732 60.563 61.300 -0.008 0.000 1.003 1 I CB 2.644 40.609 38.000 -0.060 0.000 1.228 1 I HN 0.621 nan 8.210 nan 0.000 0.443 2 Q N 2.825 122.689 119.800 0.107 0.000 2.337 2 Q HA 0.589 4.952 4.340 0.038 0.000 0.270 2 Q C -1.408 174.709 176.000 0.194 0.000 1.043 2 Q CA -0.524 55.392 55.803 0.189 0.000 0.794 2 Q CB 2.894 31.721 28.738 0.148 0.000 1.281 2 Q HN 0.694 nan 8.270 nan 0.000 0.446 3 R N 0.491 121.157 120.500 0.276 0.000 2.502 3 R HA 0.441 4.804 4.340 0.038 0.000 0.300 3 R C -0.392 176.008 176.300 0.167 0.000 0.984 3 R CA -0.480 55.740 56.100 0.200 0.000 0.882 3 R CB 2.169 32.587 30.300 0.197 0.000 1.180 3 R HN 0.426 nan 8.270 nan 0.000 0.444 4 T N 3.900 118.511 114.554 0.095 0.000 2.913 4 T HA 0.294 4.667 4.350 0.038 0.000 0.297 4 T C -2.143 172.534 174.700 -0.038 0.000 1.029 4 T CA -1.639 60.458 62.100 -0.005 0.000 1.104 4 T CB 0.684 69.577 68.868 0.042 0.000 0.964 4 T HN 0.311 nan 8.240 nan 0.000 0.532 5 P HA 0.251 nan 4.420 nan 0.000 0.275 5 P C -0.732 176.566 177.300 -0.004 0.000 1.227 5 P CA -0.380 62.689 63.100 -0.051 0.000 0.781 5 P CB 0.654 32.178 31.700 -0.294 0.000 0.906 6 K N 2.563 122.994 120.400 0.052 0.000 2.154 6 K HA 0.541 4.884 4.320 0.038 0.000 0.264 6 K C 0.053 176.676 176.600 0.039 0.000 1.008 6 K CA -0.530 55.786 56.287 0.048 0.000 0.937 6 K CB 0.649 33.190 32.500 0.068 0.000 1.002 6 K HN 0.458 nan 8.250 nan 0.000 0.469 7 I N 1.872 122.478 120.570 0.060 0.000 2.569 7 I HA 0.190 4.383 4.170 0.038 0.000 0.290 7 I C -0.791 175.421 176.117 0.158 0.000 1.088 7 I CA -0.676 60.673 61.300 0.082 0.000 1.047 7 I CB 2.196 40.220 38.000 0.040 0.000 1.237 7 I HN 0.420 nan 8.210 nan 0.000 0.421 8 Q N 4.802 124.762 119.800 0.267 0.000 2.356 8 Q HA 0.688 5.051 4.340 0.038 0.000 0.270 8 Q C -1.475 174.796 176.000 0.453 0.000 1.058 8 Q CA -0.860 55.158 55.803 0.360 0.000 0.802 8 Q CB 3.682 32.658 28.738 0.395 0.000 1.303 8 Q HN 0.375 nan 8.270 nan 0.000 0.444 9 V N 3.351 123.515 119.914 0.416 0.000 2.540 9 V HA 0.660 4.803 4.120 0.038 0.000 0.302 9 V C -1.135 175.277 176.094 0.530 0.000 1.035 9 V CA -0.644 61.842 62.300 0.311 0.000 0.873 9 V CB 0.840 32.806 31.823 0.238 0.000 0.992 9 V HN 0.782 nan 8.190 nan 0.000 0.428 10 Y N 1.285 121.731 120.300 0.243 0.000 2.779 10 Y HA 0.739 5.311 4.550 0.036 0.000 0.340 10 Y C -0.378 175.602 175.900 0.134 0.000 1.252 10 Y CA -1.227 57.089 58.100 0.360 0.000 1.072 10 Y CB 0.880 39.478 38.460 0.231 0.000 1.343 10 Y HN 0.559 nan 8.280 nan 0.000 0.450 11 S N 0.569 116.516 115.700 0.410 0.000 2.608 11 S HA 0.449 4.941 4.470 0.038 0.000 0.291 11 S C 0.734 175.468 174.600 0.223 0.000 1.146 11 S CA -0.528 57.784 58.200 0.187 0.000 1.043 11 S CB 2.187 65.633 63.200 0.411 0.000 1.037 11 S HN 1.023 nan 8.310 nan 0.000 0.520 12 R N 0.661 121.212 120.500 0.085 0.000 2.081 12 R HA -0.056 4.307 4.340 0.038 0.000 0.235 12 R C 0.082 176.221 176.300 -0.268 0.000 1.131 12 R CA 1.239 57.268 56.100 -0.118 0.000 0.960 12 R CB -0.129 30.001 30.300 -0.283 0.000 0.856 12 R HN 0.786 nan 8.270 nan 0.000 0.436 13 H N -0.800 118.395 119.070 0.209 0.000 2.771 13 H HA 0.355 4.940 4.556 0.049 0.000 0.367 13 H C -2.409 173.035 175.328 0.195 0.000 1.172 13 H CA -2.802 53.344 56.048 0.165 0.000 1.186 13 H CB 1.330 31.171 29.762 0.133 0.000 1.790 13 H HN -0.012 nan 8.280 nan 0.000 0.556 14 P HA 0.027 nan 4.420 nan 0.000 0.265 14 P C -0.539 176.909 177.300 0.246 0.000 1.193 14 P CA 0.054 63.295 63.100 0.235 0.000 0.765 14 P CB 0.325 32.121 31.700 0.159 0.000 0.823 15 A N 3.694 126.693 122.820 0.298 0.000 2.477 15 A HA 0.217 4.559 4.320 0.038 0.000 0.246 15 A C 0.031 177.714 177.584 0.165 0.000 1.078 15 A CA 0.087 52.299 52.037 0.292 0.000 0.770 15 A CB -0.135 19.187 19.000 0.537 0.000 1.011 15 A HN 0.563 nan 8.150 nan 0.000 0.494 16 E N 2.351 122.608 120.200 0.095 0.000 2.283 16 E HA 0.154 4.527 4.350 0.038 0.000 0.258 16 E C -1.140 175.471 176.600 0.018 0.000 0.893 16 E CA -0.975 55.457 56.400 0.053 0.000 0.798 16 E CB 1.117 30.836 29.700 0.032 0.000 1.242 16 E HN 0.688 nan 8.360 nan 0.000 0.414 17 N N 1.451 120.172 118.700 0.036 0.000 2.292 17 N HA -0.014 4.749 4.740 0.038 0.000 0.258 17 N C 1.136 176.639 175.510 -0.011 0.000 1.261 17 N CA 1.671 54.733 53.050 0.021 0.000 0.845 17 N CB 0.891 39.402 38.487 0.041 0.000 1.064 17 N HN 0.949 nan 8.380 nan 0.000 0.471 18 G N 1.328 110.105 108.800 -0.038 0.000 2.199 18 G HA2 -0.293 3.690 3.960 0.038 0.000 0.254 18 G HA3 -0.293 3.690 3.960 0.038 0.000 0.254 18 G C -0.131 174.729 174.900 -0.067 0.000 0.982 18 G CA 0.107 45.181 45.100 -0.043 0.000 0.632 18 G HN 0.559 nan 8.290 nan 0.000 0.529 19 K N 1.038 121.385 120.400 -0.088 0.000 2.235 19 K HA 0.581 4.924 4.320 0.038 0.000 0.266 19 K C 0.327 176.833 176.600 -0.157 0.000 0.980 19 K CA -0.232 56.000 56.287 -0.092 0.000 0.849 19 K CB 1.892 34.359 32.500 -0.056 0.000 1.098 19 K HN 0.137 nan 8.250 nan 0.000 0.445 20 S N 2.463 118.078 115.700 -0.142 0.000 2.563 20 S HA 0.022 4.515 4.470 0.038 0.000 0.284 20 S C -0.085 174.433 174.600 -0.138 0.000 1.331 20 S CA 0.139 58.227 58.200 -0.186 0.000 1.047 20 S CB 0.135 63.253 63.200 -0.136 0.000 0.859 20 S HN 0.707 nan 8.310 nan 0.000 0.514 21 N N 1.140 119.723 118.700 -0.195 0.000 3.449 21 N HA 0.470 5.233 4.740 0.038 0.000 0.312 21 N C -2.146 173.395 175.510 0.050 0.000 1.582 21 N CA -0.512 52.579 53.050 0.068 0.000 0.850 21 N CB 0.607 39.095 38.487 0.001 0.000 1.822 21 N HN 0.509 nan 8.380 nan 0.000 0.577 22 F N 0.923 121.035 119.950 0.271 0.000 2.547 22 F HA 0.491 5.012 4.527 -0.010 0.000 0.316 22 F C -0.206 175.520 175.800 -0.123 0.000 1.121 22 F CA -0.708 57.374 58.000 0.136 0.000 0.911 22 F CB 1.629 40.652 39.000 0.038 0.000 1.179 22 F HN 0.230 nan 8.300 nan 0.000 0.443 23 L N 4.913 125.857 121.223 -0.464 0.000 2.276 23 L HA 0.535 4.897 4.340 0.038 0.000 0.286 23 L C -0.887 175.703 176.870 -0.466 0.000 1.061 23 L CA -0.112 54.120 54.840 -1.014 0.000 0.807 23 L CB 0.358 41.392 42.059 -1.709 0.000 1.177 23 L HN 0.464 nan 8.230 nan 0.000 0.429 24 N N 3.516 121.900 118.700 -0.527 0.000 2.314 24 N HA 0.469 5.232 4.740 0.038 0.000 0.304 24 N C -1.531 173.739 175.510 -0.399 0.000 1.073 24 N CA -0.336 52.445 53.050 -0.450 0.000 0.822 24 N CB 1.938 39.889 38.487 -0.893 0.000 1.280 24 N HN 0.658 nan 8.380 nan 0.000 0.489 25 c N 3.201 121.757 118.600 -0.072 0.000 2.381 25 c HA 0.488 5.081 4.570 0.038 0.000 0.328 25 c C -1.268 172.989 174.090 0.278 0.000 1.190 25 c CA -0.744 55.623 56.329 0.063 0.000 1.369 25 c CB -0.968 41.564 42.510 0.035 0.000 2.029 25 c HN 0.692 nan 8.230 nan 0.000 0.448 26 Y N 6.793 127.228 120.300 0.225 0.000 2.342 26 Y HA 0.606 5.180 4.550 0.040 0.000 0.338 26 Y C -0.224 175.844 175.900 0.280 0.000 0.965 26 Y CA -0.705 57.585 58.100 0.317 0.000 1.159 26 Y CB 1.377 40.092 38.460 0.426 0.000 1.157 26 Y HN 0.710 nan 8.280 nan 0.000 0.486 27 V N 3.710 123.597 119.914 -0.046 0.000 2.459 27 V HA 0.945 5.087 4.120 0.038 0.000 0.295 27 V C -0.487 175.608 176.094 0.001 0.000 1.029 27 V CA -0.201 62.074 62.300 -0.042 0.000 0.874 27 V CB 0.790 32.563 31.823 -0.083 0.000 0.985 27 V HN 0.854 nan 8.190 nan 0.000 0.438 28 S N 1.894 117.636 115.700 0.070 0.000 2.671 28 S HA 0.862 5.355 4.470 0.038 0.000 0.277 28 S C 0.653 175.398 174.600 0.242 0.000 1.165 28 S CA -0.007 58.268 58.200 0.125 0.000 0.822 28 S CB 1.186 64.265 63.200 -0.203 0.000 1.150 28 S HN 2.624 nan 8.310 nan 0.000 0.479 29 G N 0.229 109.106 108.800 0.129 0.000 2.153 29 G HA2 -0.184 3.799 3.960 0.038 0.000 0.252 29 G HA3 -0.184 3.799 3.960 0.038 0.000 0.252 29 G C -0.233 174.763 174.900 0.160 0.000 0.994 29 G CA 0.657 45.823 45.100 0.110 0.000 0.698 29 G HN 1.669 nan 8.290 nan 0.000 0.521 30 F N -0.742 119.266 119.950 0.097 0.000 2.470 30 F HA 0.913 5.462 4.527 0.037 0.000 0.329 30 F C -0.025 175.954 175.800 0.298 0.000 1.072 30 F CA -1.915 56.117 58.000 0.054 0.000 0.989 30 F CB 1.546 40.422 39.000 -0.206 0.000 1.193 30 F HN 0.159 nan 8.300 nan 0.000 0.481 31 H N 1.723 121.055 119.070 0.436 0.000 3.086 31 H HA 0.358 4.937 4.556 0.038 0.000 0.353 31 H C -3.013 172.619 175.328 0.506 0.000 1.134 31 H CA -1.557 54.773 56.048 0.471 0.000 1.248 31 H CB 3.270 33.173 29.762 0.234 0.000 1.878 31 H HN 0.477 nan 8.280 nan 0.000 0.527 32 P HA 0.049 nan 4.420 nan 0.000 0.289 32 P C 0.610 178.024 177.300 0.192 0.000 1.299 32 P CA -0.122 63.122 63.100 0.241 0.000 0.766 32 P CB 0.939 32.727 31.700 0.148 0.000 1.226 33 S N -2.574 112.975 115.700 -0.250 0.000 2.470 33 S HA -0.003 4.490 4.470 0.038 0.000 0.225 33 S C 0.459 175.056 174.600 -0.007 0.000 1.006 33 S CA 0.196 58.114 58.200 -0.471 0.000 0.934 33 S CB -0.924 61.505 63.200 -1.285 0.000 0.778 33 S HN 0.290 nan 8.310 nan 0.000 0.517 34 D N 1.620 121.997 120.400 -0.039 0.000 2.458 34 D HA 0.501 5.164 4.640 0.038 0.000 0.243 34 D C -0.436 175.868 176.300 0.007 0.000 1.146 34 D CA 0.498 54.473 54.000 -0.041 0.000 0.877 34 D CB 0.722 41.473 40.800 -0.082 0.000 1.176 34 D HN 0.441 nan 8.370 nan 0.000 0.461 35 I N 0.569 121.114 120.570 -0.043 0.000 2.908 35 I HA 0.195 4.388 4.170 0.038 0.000 0.300 35 I C -1.387 174.647 176.117 -0.138 0.000 1.385 35 I CA -0.641 60.591 61.300 -0.113 0.000 1.004 35 I CB 1.821 39.592 38.000 -0.382 0.000 1.309 35 I HN 0.137 nan 8.210 nan 0.000 0.449 36 E N 5.209 125.308 120.200 -0.169 0.000 2.176 36 E HA 0.622 4.995 4.350 0.038 0.000 0.267 36 E C -1.594 174.824 176.600 -0.304 0.000 0.893 36 E CA -0.757 55.536 56.400 -0.178 0.000 0.761 36 E CB 2.808 32.436 29.700 -0.119 0.000 1.133 36 E HN 0.284 nan 8.360 nan 0.000 0.409 37 V N 3.464 123.095 119.914 -0.471 0.000 2.623 37 V HA 0.310 4.453 4.120 0.038 0.000 0.304 37 V C -0.834 174.971 176.094 -0.482 0.000 1.054 37 V CA -0.893 60.998 62.300 -0.683 0.000 0.882 37 V CB 2.057 32.938 31.823 -1.569 0.000 1.002 37 V HN 0.652 nan 8.190 nan 0.000 0.424 38 D N 3.811 124.049 120.400 -0.270 0.000 2.457 38 D HA 0.623 5.286 4.640 0.038 0.000 0.240 38 D C -0.738 175.501 176.300 -0.101 0.000 1.041 38 D CA -0.330 53.589 54.000 -0.135 0.000 0.861 38 D CB 2.985 43.735 40.800 -0.083 0.000 1.394 38 D HN 0.297 nan 8.370 nan 0.000 0.473 39 L N 1.634 122.827 121.223 -0.050 0.000 2.309 39 L HA 0.472 4.835 4.340 0.038 0.000 0.282 39 L C -0.279 176.595 176.870 0.006 0.000 1.036 39 L CA -0.668 54.152 54.840 -0.033 0.000 0.806 39 L CB 1.118 43.144 42.059 -0.055 0.000 1.220 39 L HN 0.108 nan 8.230 nan 0.000 0.429 40 L N 3.486 124.731 121.223 0.036 0.000 2.334 40 L HA 0.561 4.923 4.340 0.038 0.000 0.276 40 L C -0.336 176.576 176.870 0.070 0.000 1.014 40 L CA -0.703 54.160 54.840 0.038 0.000 0.815 40 L CB 1.931 43.998 42.059 0.014 0.000 1.268 40 L HN 0.508 nan 8.230 nan 0.000 0.428 41 K N 3.025 123.420 120.400 -0.009 0.000 2.483 41 K HA 0.280 4.623 4.320 0.038 0.000 0.256 41 K C -0.491 175.993 176.600 -0.195 0.000 0.961 41 K CA -0.484 55.671 56.287 -0.221 0.000 0.873 41 K CB 0.666 33.113 32.500 -0.088 0.000 1.107 41 K HN 0.638 nan 8.250 nan 0.000 0.432 42 N N 3.420 121.977 118.700 -0.239 0.000 2.725 42 N HA -0.217 4.546 4.740 0.038 0.000 0.251 42 N C 0.524 175.994 175.510 -0.066 0.000 1.031 42 N CA 1.498 54.472 53.050 -0.127 0.000 0.720 42 N CB -1.282 37.137 38.487 -0.113 0.000 0.930 42 N HN 1.125 nan 8.380 nan 0.000 0.543 43 G N -1.090 107.681 108.800 -0.048 0.000 2.184 43 G HA2 -0.332 3.651 3.960 0.038 0.000 0.264 43 G HA3 -0.332 3.651 3.960 0.038 0.000 0.264 43 G C -0.161 174.726 174.900 -0.022 0.000 0.975 43 G CA 0.803 45.888 45.100 -0.025 0.000 0.642 43 G HN 0.576 nan 8.290 nan 0.000 0.536 44 E N -0.141 120.043 120.200 -0.027 0.000 2.199 44 E HA 0.458 4.831 4.350 0.038 0.000 0.269 44 E C 0.398 176.994 176.600 -0.007 0.000 0.899 44 E CA -1.005 55.385 56.400 -0.016 0.000 0.772 44 E CB 1.365 31.055 29.700 -0.017 0.000 1.155 44 E HN 0.332 nan 8.360 nan 0.000 0.408 45 R N 3.489 123.985 120.500 -0.006 0.000 2.502 45 R HA 0.041 4.404 4.340 0.038 0.000 0.292 45 R C -0.421 175.883 176.300 0.008 0.000 0.998 45 R CA 0.079 56.178 56.100 -0.003 0.000 1.056 45 R CB 0.199 30.495 30.300 -0.008 0.000 0.939 45 R HN 0.499 nan 8.270 nan 0.000 0.411 46 I N 5.172 125.752 120.570 0.016 0.000 2.416 46 I HA -0.023 4.170 4.170 0.038 0.000 0.288 46 I C 1.039 177.163 176.117 0.011 0.000 1.051 46 I CA 0.145 61.460 61.300 0.025 0.000 1.375 46 I CB 1.490 39.513 38.000 0.038 0.000 1.407 46 I HN 0.779 nan 8.210 nan 0.000 0.516 47 E N 4.609 124.815 120.200 0.009 0.000 2.158 47 E HA -0.070 4.303 4.350 0.038 0.000 0.191 47 E C 0.321 176.919 176.600 -0.004 0.000 0.982 47 E CA 0.847 57.249 56.400 0.004 0.000 0.823 47 E CB 0.120 29.821 29.700 0.003 0.000 0.766 47 E HN 0.472 nan 8.360 nan 0.000 0.468 48 K N 1.661 122.054 120.400 -0.011 0.000 3.001 48 K HA 0.210 4.553 4.320 0.038 0.000 0.257 48 K C -1.019 175.547 176.600 -0.057 0.000 1.290 48 K CA -0.178 56.092 56.287 -0.028 0.000 1.252 48 K CB 0.806 33.293 32.500 -0.022 0.000 1.656 48 K HN -0.104 nan 8.250 nan 0.000 0.351 49 V N 1.826 121.709 119.914 -0.053 0.000 2.427 49 V HA 0.203 4.346 4.120 0.038 0.000 0.286 49 V C 0.226 176.224 176.094 -0.160 0.000 1.034 49 V CA -0.637 61.611 62.300 -0.086 0.000 0.893 49 V CB 1.542 33.377 31.823 0.020 0.000 0.982 49 V HN 0.358 nan 8.190 nan 0.000 0.452 50 E N 2.823 122.763 120.200 -0.435 0.000 2.299 50 E HA 0.637 5.010 4.350 0.038 0.000 0.260 50 E C -1.102 175.116 176.600 -0.636 0.000 0.944 50 E CA -0.624 55.433 56.400 -0.572 0.000 0.815 50 E CB 2.480 31.778 29.700 -0.670 0.000 1.252 50 E HN 0.990 nan 8.360 nan 0.000 0.418 51 H N -3.015 115.799 119.070 -0.426 0.000 2.985 51 H HA 0.520 5.099 4.556 0.039 0.000 0.360 51 H C -0.430 174.860 175.328 -0.064 0.000 1.221 51 H CA -0.872 54.937 56.048 -0.398 0.000 1.121 51 H CB 0.604 29.647 29.762 -1.199 0.000 1.854 51 H HN 0.379 nan 8.280 nan 0.000 0.551 52 S N 0.378 116.206 115.700 0.213 0.000 2.617 52 S HA 0.156 4.649 4.470 0.038 0.000 0.259 52 S C -0.268 174.451 174.600 0.199 0.000 1.301 52 S CA -0.710 57.598 58.200 0.180 0.000 0.984 52 S CB 0.430 63.748 63.200 0.196 0.000 0.954 52 S HN 0.679 nan 8.310 nan 0.000 0.572 53 D N 0.689 121.156 120.400 0.111 0.000 2.256 53 D HA 0.248 4.911 4.640 0.038 0.000 0.250 53 D C 0.034 176.369 176.300 0.059 0.000 1.093 53 D CA -0.426 53.630 54.000 0.094 0.000 0.882 53 D CB 0.860 41.688 40.800 0.047 0.000 1.185 53 D HN 0.470 nan 8.370 nan 0.000 0.437 54 L N 2.186 123.443 121.223 0.057 0.000 2.640 54 L HA -0.020 4.343 4.340 0.038 0.000 0.280 54 L C 0.255 177.123 176.870 -0.004 0.000 1.229 54 L CA 1.145 55.996 54.840 0.019 0.000 0.919 54 L CB -0.013 42.046 42.059 0.000 0.000 1.168 54 L HN 0.267 nan 8.230 nan 0.000 0.496 55 S N 3.552 119.146 115.700 -0.176 0.000 2.840 55 S HA 0.911 5.404 4.470 0.038 0.000 0.307 55 S C -1.155 173.265 174.600 -0.300 0.000 1.180 55 S CA -0.264 57.753 58.200 -0.305 0.000 0.846 55 S CB 0.922 63.813 63.200 -0.514 0.000 1.233 55 S HN 0.572 nan 8.310 nan 0.000 0.548 56 F N -1.051 118.721 119.950 -0.297 0.000 2.741 56 F HA 0.803 5.353 4.527 0.039 0.000 0.313 56 F C -0.399 175.465 175.800 0.106 0.000 1.153 56 F CA -0.944 56.964 58.000 -0.153 0.000 0.931 56 F CB 0.835 39.639 39.000 -0.326 0.000 1.335 56 F HN 0.381 nan 8.300 nan 0.000 0.460 57 S N 0.365 116.268 115.700 0.338 0.000 2.738 57 S HA 0.300 4.792 4.470 0.038 0.000 0.284 57 S C 0.989 175.584 174.600 -0.008 0.000 1.146 57 S CA -0.686 57.607 58.200 0.156 0.000 0.997 57 S CB 1.513 64.782 63.200 0.114 0.000 1.081 57 S HN 0.811 nan 8.310 nan 0.000 0.553 58 K N 0.980 121.307 120.400 -0.121 0.000 2.103 58 K HA -0.182 4.161 4.320 0.038 0.000 0.207 58 K C 0.860 177.187 176.600 -0.455 0.000 1.048 58 K CA 1.903 58.022 56.287 -0.281 0.000 0.930 58 K CB -0.306 32.084 32.500 -0.184 0.000 0.716 58 K HN 0.680 nan 8.250 nan 0.000 0.444 59 D N -1.739 118.512 120.400 -0.249 0.000 2.324 59 D HA -0.134 4.529 4.640 0.038 0.000 0.235 59 D C -0.161 176.084 176.300 -0.092 0.000 1.095 59 D CA 0.185 54.074 54.000 -0.186 0.000 0.871 59 D CB -0.571 40.208 40.800 -0.036 0.000 0.906 59 D HN 0.517 nan 8.370 nan 0.000 0.522 60 W N -0.144 121.125 121.300 -0.052 0.000 1.628 60 W HA -0.293 4.390 4.660 0.038 0.000 0.245 60 W C 0.442 176.703 176.519 -0.430 0.000 0.995 60 W CA 0.491 57.660 57.345 -0.293 0.000 0.424 60 W CB -2.372 26.873 29.460 -0.358 0.000 2.004 60 W HN 0.203 nan 8.180 nan 0.000 1.271 61 S N 0.961 116.633 115.700 -0.046 0.000 2.564 61 S HA 0.533 5.025 4.470 0.038 0.000 0.278 61 S C -0.177 174.255 174.600 -0.280 0.000 1.333 61 S CA -0.540 57.584 58.200 -0.126 0.000 1.048 61 S CB 0.706 63.912 63.200 0.009 0.000 0.900 61 S HN 0.065 nan 8.310 nan 0.000 0.505 62 F N 1.898 121.630 119.950 -0.363 0.000 2.380 62 F HA 0.542 5.091 4.527 0.037 0.000 0.325 62 F C 0.286 175.743 175.800 -0.573 0.000 1.136 62 F CA -0.590 57.049 58.000 -0.602 0.000 1.171 62 F CB 0.691 39.025 39.000 -1.110 0.000 1.230 62 F HN 0.754 nan 8.300 nan 0.000 0.554 63 Y N -0.263 120.025 120.300 -0.021 0.000 2.534 63 Y HA 0.846 5.418 4.550 0.037 0.000 0.345 63 Y C -1.987 174.067 175.900 0.258 0.000 1.031 63 Y CA -1.829 56.322 58.100 0.085 0.000 1.022 63 Y CB 1.147 39.639 38.460 0.054 0.000 1.292 63 Y HN 0.470 nan 8.280 nan 0.000 0.459 64 L N 3.389 124.896 121.223 0.474 0.000 2.424 64 L HA 0.564 4.927 4.340 0.038 0.000 0.258 64 L C -1.704 175.476 176.870 0.517 0.000 0.995 64 L CA -1.169 53.921 54.840 0.418 0.000 0.821 64 L CB 2.639 44.924 42.059 0.376 0.000 1.383 64 L HN 0.740 nan 8.230 nan 0.000 0.410 65 L N 1.555 123.057 121.223 0.465 0.000 2.333 65 L HA 0.564 4.927 4.340 0.038 0.000 0.280 65 L C -1.482 175.620 176.870 0.386 0.000 1.004 65 L CA -0.007 55.132 54.840 0.497 0.000 0.820 65 L CB 1.128 43.416 42.059 0.382 0.000 1.247 65 L HN 0.265 nan 8.230 nan 0.000 0.416 66 Y N 5.327 125.818 120.300 0.318 0.000 2.387 66 Y HA 0.660 5.232 4.550 0.038 0.000 0.336 66 Y C -0.659 175.383 175.900 0.237 0.000 1.067 66 Y CA -0.159 58.082 58.100 0.236 0.000 1.114 66 Y CB 1.592 40.107 38.460 0.092 0.000 1.208 66 Y HN 0.601 nan 8.280 nan 0.000 0.458 67 Y N -0.921 119.453 120.300 0.123 0.000 2.609 67 Y HA 0.760 5.331 4.550 0.035 0.000 0.336 67 Y C -1.002 174.943 175.900 0.075 0.000 1.129 67 Y CA -1.404 56.727 58.100 0.051 0.000 1.040 67 Y CB 1.689 40.174 38.460 0.042 0.000 1.310 67 Y HN 0.528 nan 8.280 nan 0.000 0.460 68 T N 0.529 115.158 114.554 0.125 0.000 2.932 68 T HA 0.288 4.661 4.350 0.038 0.000 0.318 68 T C -1.624 173.068 174.700 -0.012 0.000 1.265 68 T CA -0.636 61.481 62.100 0.029 0.000 1.036 68 T CB 1.735 70.560 68.868 -0.072 0.000 1.209 68 T HN 0.912 nan 8.240 nan 0.000 0.484 69 E N 1.964 122.061 120.200 -0.171 0.000 2.383 69 E HA 0.532 4.905 4.350 0.038 0.000 0.264 69 E C -0.818 175.693 176.600 -0.147 0.000 1.050 69 E CA -0.323 55.750 56.400 -0.544 0.000 0.896 69 E CB 0.398 29.767 29.700 -0.551 0.000 0.982 69 E HN 0.445 nan 8.360 nan 0.000 0.424 70 F N -0.240 119.436 119.950 -0.456 0.000 2.713 70 F HA 0.451 4.998 4.527 0.033 0.000 0.311 70 F C -1.557 174.065 175.800 -0.297 0.000 1.141 70 F CA -1.200 56.587 58.000 -0.355 0.000 0.939 70 F CB 1.278 39.957 39.000 -0.535 0.000 1.325 70 F HN 0.127 nan 8.300 nan 0.000 0.453 71 T N 4.188 118.424 114.554 -0.530 0.000 2.934 71 T HA 0.447 4.820 4.350 0.038 0.000 0.328 71 T C -2.849 171.545 174.700 -0.509 0.000 1.068 71 T CA -1.080 60.694 62.100 -0.542 0.000 1.018 71 T CB 1.207 69.941 68.868 -0.223 0.000 1.009 71 T HN 0.473 nan 8.240 nan 0.000 0.471 72 P HA 0.249 nan 4.420 nan 0.000 0.269 72 P C -0.173 177.138 177.300 0.019 0.000 1.215 72 P CA -0.096 62.855 63.100 -0.249 0.000 0.780 72 P CB 0.688 32.303 31.700 -0.143 0.000 0.898 73 T N -2.885 111.781 114.554 0.186 0.000 2.838 73 T HA 0.219 4.592 4.350 0.038 0.000 0.292 73 T C 0.891 175.685 174.700 0.157 0.000 1.113 73 T CA -0.649 61.527 62.100 0.126 0.000 1.008 73 T CB 1.644 70.572 68.868 0.100 0.000 1.259 73 T HN 0.373 nan 8.240 nan 0.000 0.520 74 E N 0.711 120.971 120.200 0.100 0.000 2.150 74 E HA -0.162 4.211 4.350 0.038 0.000 0.193 74 E C 1.656 178.309 176.600 0.088 0.000 0.985 74 E CA 1.528 57.980 56.400 0.087 0.000 0.814 74 E CB -0.025 29.707 29.700 0.053 0.000 0.752 74 E HN 0.788 nan 8.360 nan 0.000 0.466 75 K N -0.145 120.302 120.400 0.079 0.000 2.211 75 K HA 0.053 4.395 4.320 0.038 0.000 0.201 75 K C 0.375 177.009 176.600 0.057 0.000 1.052 75 K CA 0.237 56.558 56.287 0.056 0.000 0.973 75 K CB 0.087 32.609 32.500 0.035 0.000 0.766 75 K HN -0.156 nan 8.250 nan 0.000 0.466 76 D N 2.711 123.160 120.400 0.083 0.000 2.389 76 D HA 0.096 4.759 4.640 0.038 0.000 0.247 76 D C -0.598 175.716 176.300 0.023 0.000 1.128 76 D CA 0.291 54.293 54.000 0.003 0.000 0.884 76 D CB 1.091 41.902 40.800 0.019 0.000 1.194 76 D HN 0.209 nan 8.370 nan 0.000 0.441 77 E N 1.256 121.373 120.200 -0.138 0.000 2.191 77 E HA 0.416 4.789 4.350 0.038 0.000 0.274 77 E C -0.816 175.656 176.600 -0.214 0.000 0.948 77 E CA -0.674 55.721 56.400 -0.009 0.000 0.802 77 E CB 1.482 31.186 29.700 0.006 0.000 1.137 77 E HN 0.341 nan 8.360 nan 0.000 0.397 78 Y N 0.177 120.646 120.300 0.282 0.000 2.570 78 Y HA 0.720 5.296 4.550 0.044 0.000 0.345 78 Y C -0.059 175.946 175.900 0.175 0.000 1.014 78 Y CA -0.683 57.525 58.100 0.180 0.000 1.063 78 Y CB 2.371 40.890 38.460 0.099 0.000 1.272 78 Y HN 0.637 nan 8.280 nan 0.000 0.477 79 A N 0.256 123.219 122.820 0.238 0.000 2.586 79 A HA 0.679 5.021 4.320 0.038 0.000 0.290 79 A C -1.938 175.691 177.584 0.075 0.000 1.086 79 A CA -0.740 51.391 52.037 0.157 0.000 0.665 79 A CB 1.060 20.122 19.000 0.103 0.000 1.279 79 A HN 0.854 nan 8.150 nan 0.000 0.423 80 c N 0.456 119.085 118.600 0.048 0.000 2.455 80 c HA 0.877 5.470 4.570 0.038 0.000 0.320 80 c C -0.160 173.914 174.090 -0.026 0.000 1.226 80 c CA -0.450 55.873 56.329 -0.010 0.000 1.569 80 c CB 0.822 43.327 42.510 -0.010 0.000 2.200 80 c HN 0.932 nan 8.230 nan 0.000 0.491 81 R N 4.352 124.812 120.500 -0.068 0.000 2.437 81 R HA 0.783 5.146 4.340 0.038 0.000 0.310 81 R C -1.756 174.471 176.300 -0.123 0.000 0.955 81 R CA -0.345 55.712 56.100 -0.071 0.000 0.851 81 R CB 1.537 31.803 30.300 -0.057 0.000 1.161 81 R HN 0.672 nan 8.270 nan 0.000 0.446 82 V N 4.250 124.097 119.914 -0.111 0.000 2.540 82 V HA 0.430 4.573 4.120 0.038 0.000 0.302 82 V C -0.594 175.437 176.094 -0.105 0.000 1.035 82 V CA -0.962 61.246 62.300 -0.152 0.000 0.873 82 V CB 1.818 33.540 31.823 -0.168 0.000 0.992 82 V HN 0.732 nan 8.190 nan 0.000 0.428 83 N N 2.129 120.763 118.700 -0.110 0.000 2.265 83 N HA 0.576 5.339 4.740 0.038 0.000 0.300 83 N C -1.363 174.137 175.510 -0.015 0.000 1.148 83 N CA -0.433 52.584 53.050 -0.055 0.000 0.772 83 N CB 2.023 40.476 38.487 -0.057 0.000 1.434 83 N HN 0.927 nan 8.380 nan 0.000 0.481 84 H N 0.560 119.566 119.070 -0.107 0.000 3.037 84 H HA 0.137 4.716 4.556 0.038 0.000 0.336 84 H C 0.639 175.942 175.328 -0.042 0.000 1.323 84 H CA -0.362 55.628 56.048 -0.097 0.000 1.159 84 H CB 1.275 30.965 29.762 -0.120 0.000 1.882 84 H HN 0.248 nan 8.280 nan 0.000 0.535 85 V N 0.955 120.553 119.914 -0.528 0.000 2.469 85 V HA -0.199 3.944 4.120 0.038 0.000 0.251 85 V C 1.958 178.020 176.094 -0.053 0.000 1.064 85 V CA 2.413 64.560 62.300 -0.254 0.000 1.066 85 V CB -1.640 30.022 31.823 -0.268 0.000 0.667 85 V HN 0.799 nan 8.190 nan 0.000 0.461 86 T N -1.806 112.828 114.554 0.133 0.000 3.118 86 T HA 0.238 4.610 4.350 0.038 0.000 0.260 86 T C 0.570 175.343 174.700 0.122 0.000 1.139 86 T CA 0.311 62.527 62.100 0.193 0.000 1.085 86 T CB -0.572 68.485 68.868 0.316 0.000 0.934 86 T HN 0.458 nan 8.240 nan 0.000 0.518 87 L N 2.393 123.677 121.223 0.102 0.000 2.282 87 L HA 0.386 4.748 4.340 0.038 0.000 0.288 87 L C 1.607 178.492 176.870 0.024 0.000 1.033 87 L CA -0.698 54.174 54.840 0.054 0.000 0.807 87 L CB 1.748 43.834 42.059 0.046 0.000 1.209 87 L HN 0.182 nan 8.230 nan 0.000 0.423 88 S N 1.797 117.508 115.700 0.018 0.000 2.402 88 S HA -0.093 4.400 4.470 0.038 0.000 0.229 88 S C 0.505 175.105 174.600 0.000 0.000 1.021 88 S CA 0.369 58.574 58.200 0.007 0.000 0.974 88 S CB -0.150 63.055 63.200 0.008 0.000 0.800 88 S HN 0.742 nan 8.310 nan 0.000 0.484 89 Q N 0.065 119.866 119.800 0.001 0.000 2.495 89 Q HA 0.642 5.004 4.340 0.038 0.000 0.287 89 Q C -3.482 172.513 176.000 -0.009 0.000 1.078 89 Q CA -2.822 52.978 55.803 -0.005 0.000 0.793 89 Q CB 0.786 29.521 28.738 -0.004 0.000 1.459 89 Q HN -0.033 nan 8.270 nan 0.000 0.422 90 P HA 0.039 nan 4.420 nan 0.000 0.268 90 P C -1.170 176.118 177.300 -0.019 0.000 1.205 90 P CA -0.031 63.053 63.100 -0.025 0.000 0.771 90 P CB 0.515 32.195 31.700 -0.032 0.000 0.858 91 K N 3.327 123.712 120.400 -0.025 0.000 2.185 91 K HA 0.480 4.823 4.320 0.038 0.000 0.269 91 K C -0.857 175.732 176.600 -0.017 0.000 0.987 91 K CA -0.554 55.724 56.287 -0.016 0.000 0.865 91 K CB 0.514 33.005 32.500 -0.015 0.000 1.090 91 K HN 0.410 nan 8.250 nan 0.000 0.450 92 I N 4.414 124.983 120.570 -0.002 0.000 2.406 92 I HA 0.247 4.440 4.170 0.038 0.000 0.290 92 I C -0.825 175.308 176.117 0.026 0.000 0.999 92 I CA -1.169 60.136 61.300 0.007 0.000 1.124 92 I CB 2.033 40.039 38.000 0.011 0.000 1.289 92 I HN 0.266 nan 8.210 nan 0.000 0.441 93 V N 6.743 126.681 119.914 0.041 0.000 2.409 93 V HA 0.310 4.453 4.120 0.038 0.000 0.291 93 V C 0.102 176.258 176.094 0.103 0.000 1.020 93 V CA -0.944 61.396 62.300 0.068 0.000 0.848 93 V CB 1.553 33.423 31.823 0.079 0.000 0.990 93 V HN 0.636 nan 8.190 nan 0.000 0.430 94 K N 3.198 123.662 120.400 0.107 0.000 2.270 94 K HA 0.175 4.518 4.320 0.038 0.000 0.276 94 K C -0.506 176.229 176.600 0.224 0.000 1.023 94 K CA -0.432 55.944 56.287 0.149 0.000 0.955 94 K CB 1.153 33.714 32.500 0.102 0.000 0.975 94 K HN 0.680 nan 8.250 nan 0.000 0.471 95 W N 4.028 125.389 121.300 0.102 0.000 2.304 95 W HA 0.043 4.728 4.660 0.041 0.000 0.313 95 W C -0.511 176.086 176.519 0.130 0.000 1.323 95 W CA -0.054 57.361 57.345 0.118 0.000 1.223 95 W CB 0.441 29.984 29.460 0.138 0.000 1.237 95 W HN 0.431 nan 8.180 nan 0.000 0.535 96 D N 5.942 126.074 120.400 -0.447 0.000 2.481 96 D HA 0.140 4.803 4.640 0.038 0.000 0.246 96 D C 1.334 177.122 176.300 -0.854 0.000 1.109 96 D CA -0.562 53.109 54.000 -0.549 0.000 0.845 96 D CB 1.243 41.919 40.800 -0.207 0.000 1.160 96 D HN 0.691 nan 8.370 nan 0.000 0.534 97 R N 2.333 122.155 120.500 -1.129 0.000 2.293 97 R HA -0.068 4.295 4.340 0.038 0.000 0.219 97 R C -0.237 175.946 176.300 -0.195 0.000 1.091 97 R CA 0.915 56.599 56.100 -0.693 0.000 1.004 97 R CB 0.077 30.066 30.300 -0.519 0.000 0.865 97 R HN 0.152 nan 8.270 nan 0.000 0.469 98 D N 0.191 120.479 120.400 -0.187 0.000 2.328 98 D HA 0.201 4.864 4.640 0.038 0.000 0.221 98 D C 0.393 176.672 176.300 -0.035 0.000 1.072 98 D CA 0.514 54.470 54.000 -0.073 0.000 0.850 98 D CB 0.327 41.084 40.800 -0.070 0.000 0.922 98 D HN 0.308 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.585 119.600 -0.025 0.000 2.572 99 M HA 0.000 4.503 4.480 0.038 0.000 0.227 99 M CA 0.000 55.311 55.300 0.019 0.000 0.988 99 M CB 0.000 32.607 32.600 0.011 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411