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 1ogt_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 0.000 176.306 176.300 0.009 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.604 32.600 0.006 0.000 1.302 1 I N 4.472 125.038 120.570 -0.006 0.000 2.471 1 I HA 0.138 4.368 4.170 0.100 0.000 0.286 1 I C 0.000 176.145 176.117 0.046 0.000 1.079 1 I CA 0.067 61.374 61.300 0.012 0.000 1.398 1 I CB 0.917 38.914 38.000 -0.006 0.000 1.403 1 I HN 0.611 nan 8.210 nan 0.000 0.530 2 Q N 6.727 126.584 119.800 0.095 0.000 2.301 2 Q HA 0.631 5.031 4.340 0.100 0.000 0.267 2 Q C -0.871 175.241 176.000 0.188 0.000 1.035 2 Q CA -0.991 54.921 55.803 0.181 0.000 0.856 2 Q CB 2.769 31.615 28.738 0.181 0.000 1.337 2 Q HN 0.538 nan 8.270 nan 0.000 0.450 3 R N 0.607 121.266 120.500 0.265 0.000 2.532 3 R HA 0.357 4.757 4.340 0.100 0.000 0.297 3 R C -0.755 175.661 176.300 0.193 0.000 0.984 3 R CA -0.490 55.733 56.100 0.204 0.000 0.884 3 R CB 2.229 32.641 30.300 0.186 0.000 1.182 3 R HN 0.469 nan 8.270 nan 0.000 0.442 4 T N 3.896 118.521 114.554 0.117 0.000 2.913 4 T HA 0.271 4.681 4.350 0.100 0.000 0.297 4 T C -2.158 172.532 174.700 -0.016 0.000 1.029 4 T CA -1.634 60.480 62.100 0.023 0.000 1.104 4 T CB 0.704 69.608 68.868 0.059 0.000 0.964 4 T HN 0.299 nan 8.240 nan 0.000 0.532 5 P HA 0.205 nan 4.420 nan 0.000 0.271 5 P C -0.654 176.648 177.300 0.003 0.000 1.216 5 P CA -0.260 62.812 63.100 -0.047 0.000 0.771 5 P CB 0.477 31.999 31.700 -0.297 0.000 0.864 6 K N 2.741 123.175 120.400 0.057 0.000 2.295 6 K HA 0.438 4.819 4.320 0.100 0.000 0.270 6 K C 0.113 176.736 176.600 0.038 0.000 1.011 6 K CA -0.228 56.088 56.287 0.049 0.000 0.953 6 K CB 0.363 32.902 32.500 0.064 0.000 0.956 6 K HN 0.450 nan 8.250 nan 0.000 0.477 7 I N 2.147 122.753 120.570 0.060 0.000 2.534 7 I HA 0.186 4.416 4.170 0.100 0.000 0.288 7 I C -0.770 175.439 176.117 0.152 0.000 1.077 7 I CA -0.684 60.666 61.300 0.085 0.000 1.051 7 I CB 2.035 40.063 38.000 0.047 0.000 1.234 7 I HN 0.430 nan 8.210 nan 0.000 0.425 8 Q N 5.124 125.077 119.800 0.255 0.000 2.356 8 Q HA 0.693 5.093 4.340 0.100 0.000 0.270 8 Q C -1.429 174.854 176.000 0.473 0.000 1.058 8 Q CA -0.889 55.115 55.803 0.336 0.000 0.802 8 Q CB 3.703 32.628 28.738 0.310 0.000 1.303 8 Q HN 0.398 nan 8.270 nan 0.000 0.444 9 V N 3.335 123.513 119.914 0.440 0.000 2.487 9 V HA 0.663 4.844 4.120 0.100 0.000 0.298 9 V C -1.112 175.312 176.094 0.549 0.000 1.028 9 V CA -0.716 61.796 62.300 0.354 0.000 0.860 9 V CB 0.698 32.676 31.823 0.259 0.000 0.991 9 V HN 0.786 nan 8.190 nan 0.000 0.427 10 Y N 1.469 121.897 120.300 0.214 0.000 2.741 10 Y HA 0.742 5.352 4.550 0.099 0.000 0.339 10 Y C -0.435 175.505 175.900 0.067 0.000 1.226 10 Y CA -1.211 57.066 58.100 0.294 0.000 1.072 10 Y CB 0.857 39.444 38.460 0.211 0.000 1.331 10 Y HN 0.572 nan 8.280 nan 0.000 0.453 11 S N 0.845 116.722 115.700 0.295 0.000 2.608 11 S HA 0.472 5.002 4.470 0.100 0.000 0.291 11 S C 0.719 175.427 174.600 0.181 0.000 1.146 11 S CA -0.529 57.748 58.200 0.129 0.000 1.043 11 S CB 2.264 65.659 63.200 0.325 0.000 1.037 11 S HN 1.028 nan 8.310 nan 0.000 0.520 12 R N 0.604 121.145 120.500 0.068 0.000 2.073 12 R HA -0.045 4.355 4.340 0.100 0.000 0.234 12 R C 0.133 176.303 176.300 -0.217 0.000 1.134 12 R CA 1.224 57.259 56.100 -0.108 0.000 0.952 12 R CB -0.143 30.017 30.300 -0.233 0.000 0.850 12 R HN 0.776 nan 8.270 nan 0.000 0.433 13 H N -0.625 118.551 119.070 0.176 0.000 2.710 13 H HA 0.342 4.959 4.556 0.101 0.000 0.361 13 H C -2.343 173.085 175.328 0.166 0.000 1.175 13 H CA -2.739 53.394 56.048 0.141 0.000 1.206 13 H CB 1.303 31.133 29.762 0.114 0.000 1.750 13 H HN 0.022 nan 8.280 nan 0.000 0.553 14 P HA 0.017 nan 4.420 nan 0.000 0.264 14 P C -0.585 176.843 177.300 0.215 0.000 1.193 14 P CA 0.012 63.240 63.100 0.212 0.000 0.763 14 P CB 0.275 32.063 31.700 0.148 0.000 0.810 15 A N 3.274 126.250 122.820 0.260 0.000 2.492 15 A HA 0.154 4.534 4.320 0.100 0.000 0.254 15 A C 0.321 177.989 177.584 0.140 0.000 1.091 15 A CA 0.177 52.367 52.037 0.255 0.000 0.768 15 A CB -0.409 18.868 19.000 0.462 0.000 1.028 15 A HN 0.597 nan 8.150 nan 0.000 0.498 16 E N 3.386 123.631 120.200 0.075 0.000 2.255 16 E HA 0.182 4.592 4.350 0.100 0.000 0.256 16 E C -0.893 175.712 176.600 0.007 0.000 0.887 16 E CA -0.853 55.570 56.400 0.038 0.000 0.782 16 E CB 0.576 30.287 29.700 0.018 0.000 1.214 16 E HN 0.735 nan 8.360 nan 0.000 0.417 17 N N 2.543 121.258 118.700 0.025 0.000 2.357 17 N HA 0.027 4.827 4.740 0.100 0.000 0.257 17 N C 0.942 176.443 175.510 -0.015 0.000 1.250 17 N CA 1.716 54.774 53.050 0.014 0.000 0.862 17 N CB 0.958 39.465 38.487 0.034 0.000 1.066 17 N HN 0.920 nan 8.380 nan 0.000 0.468 18 G N 0.958 109.736 108.800 -0.037 0.000 2.176 18 G HA2 -0.308 3.712 3.960 0.100 0.000 0.253 18 G HA3 -0.308 3.712 3.960 0.100 0.000 0.253 18 G C 0.211 175.071 174.900 -0.067 0.000 0.979 18 G CA 0.517 45.590 45.100 -0.044 0.000 0.641 18 G HN 0.646 nan 8.290 nan 0.000 0.530 19 K N 1.010 121.355 120.400 -0.092 0.000 2.274 19 K HA 0.610 4.990 4.320 0.100 0.000 0.262 19 K C 0.543 177.051 176.600 -0.154 0.000 0.961 19 K CA -0.106 56.124 56.287 -0.094 0.000 0.833 19 K CB 1.216 33.678 32.500 -0.065 0.000 1.102 19 K HN 0.134 nan 8.250 nan 0.000 0.436 20 S N 3.139 118.757 115.700 -0.137 0.000 2.558 20 S HA 0.065 4.596 4.470 0.100 0.000 0.288 20 S C -0.314 174.208 174.600 -0.130 0.000 1.318 20 S CA 0.043 58.140 58.200 -0.171 0.000 1.056 20 S CB 0.154 63.279 63.200 -0.126 0.000 0.853 20 S HN 0.785 nan 8.310 nan 0.000 0.505 21 N N 1.334 119.932 118.700 -0.169 0.000 3.277 21 N HA 0.469 5.269 4.740 0.100 0.000 0.278 21 N C -2.123 173.427 175.510 0.068 0.000 1.544 21 N CA -0.564 52.520 53.050 0.056 0.000 0.869 21 N CB 0.691 39.154 38.487 -0.039 0.000 1.584 21 N HN 0.487 nan 8.380 nan 0.000 0.564 22 F N 0.793 120.894 119.950 0.250 0.000 2.520 22 F HA 0.521 5.108 4.527 0.101 0.000 0.322 22 F C -0.044 175.679 175.800 -0.127 0.000 1.103 22 F CA -0.764 57.313 58.000 0.127 0.000 0.926 22 F CB 1.594 40.610 39.000 0.027 0.000 1.154 22 F HN 0.230 nan 8.300 nan 0.000 0.453 23 L N 4.722 125.696 121.223 -0.415 0.000 2.275 23 L HA 0.527 4.927 4.340 0.100 0.000 0.288 23 L C -0.957 175.653 176.870 -0.433 0.000 1.046 23 L CA -0.175 54.105 54.840 -0.934 0.000 0.805 23 L CB 0.396 41.504 42.059 -1.585 0.000 1.193 23 L HN 0.455 nan 8.230 nan 0.000 0.426 24 N N 3.643 122.033 118.700 -0.517 0.000 2.321 24 N HA 0.418 5.218 4.740 0.100 0.000 0.299 24 N C -1.509 173.777 175.510 -0.372 0.000 1.048 24 N CA -0.315 52.464 53.050 -0.453 0.000 0.836 24 N CB 1.910 39.831 38.487 -0.943 0.000 1.269 24 N HN 0.628 nan 8.380 nan 0.000 0.486 25 c N 3.711 122.282 118.600 -0.048 0.000 2.344 25 c HA 0.437 5.067 4.570 0.100 0.000 0.326 25 c C -1.044 173.237 174.090 0.319 0.000 1.201 25 c CA -0.741 55.653 56.329 0.108 0.000 1.410 25 c CB -1.209 41.342 42.510 0.067 0.000 2.070 25 c HN 0.670 nan 8.230 nan 0.000 0.445 26 Y N 6.694 127.156 120.300 0.271 0.000 2.353 26 Y HA 0.576 5.185 4.550 0.099 0.000 0.340 26 Y C -0.068 176.003 175.900 0.286 0.000 0.972 26 Y CA -0.606 57.692 58.100 0.331 0.000 1.157 26 Y CB 1.226 39.933 38.460 0.410 0.000 1.157 26 Y HN 0.665 nan 8.280 nan 0.000 0.495 27 V N 3.679 123.586 119.914 -0.011 0.000 2.459 27 V HA 0.933 5.113 4.120 0.100 0.000 0.295 27 V C -0.489 175.612 176.094 0.012 0.000 1.029 27 V CA -0.279 62.010 62.300 -0.018 0.000 0.874 27 V CB 0.836 32.641 31.823 -0.031 0.000 0.985 27 V HN 0.829 nan 8.190 nan 0.000 0.438 28 S N 1.852 117.599 115.700 0.078 0.000 2.638 28 S HA 0.848 5.378 4.470 0.100 0.000 0.274 28 S C 0.583 175.322 174.600 0.232 0.000 1.157 28 S CA -0.020 58.243 58.200 0.104 0.000 0.826 28 S CB 1.252 64.318 63.200 -0.223 0.000 1.139 28 S HN 2.641 nan 8.310 nan 0.000 0.474 29 G N 0.350 109.222 108.800 0.120 0.000 2.160 29 G HA2 -0.174 3.846 3.960 0.100 0.000 0.251 29 G HA3 -0.174 3.846 3.960 0.100 0.000 0.251 29 G C -0.267 174.726 174.900 0.155 0.000 1.008 29 G CA 0.614 45.777 45.100 0.105 0.000 0.724 29 G HN 1.678 nan 8.290 nan 0.000 0.514 30 F N -1.339 118.674 119.950 0.104 0.000 2.507 30 F HA 0.915 5.507 4.527 0.109 0.000 0.327 30 F C -0.087 175.896 175.800 0.305 0.000 1.068 30 F CA -2.048 55.995 58.000 0.072 0.000 0.965 30 F CB 1.387 40.273 39.000 -0.191 0.000 1.192 30 F HN 0.169 nan 8.300 nan 0.000 0.476 31 H N 1.278 120.612 119.070 0.440 0.000 3.086 31 H HA 0.394 5.003 4.556 0.087 0.000 0.353 31 H C -2.873 172.749 175.328 0.489 0.000 1.134 31 H CA -1.688 54.639 56.048 0.465 0.000 1.248 31 H CB 2.904 32.819 29.762 0.256 0.000 1.878 31 H HN 0.503 nan 8.280 nan 0.000 0.527 32 P HA 0.032 nan 4.420 nan 0.000 0.286 32 P C 0.403 177.838 177.300 0.224 0.000 1.293 32 P CA -0.214 63.040 63.100 0.257 0.000 0.770 32 P CB 0.922 32.727 31.700 0.176 0.000 1.206 33 S N -2.198 113.379 115.700 -0.206 0.000 2.489 33 S HA -0.052 4.478 4.470 0.100 0.000 0.228 33 S C 0.107 174.726 174.600 0.033 0.000 0.995 33 S CA 0.108 58.082 58.200 -0.376 0.000 0.934 33 S CB -1.250 61.222 63.200 -1.214 0.000 0.771 33 S HN 0.404 nan 8.310 nan 0.000 0.522 34 D N 1.498 121.900 120.400 0.003 0.000 2.417 34 D HA 0.544 5.245 4.640 0.100 0.000 0.250 34 D C -0.476 175.849 176.300 0.041 0.000 1.166 34 D CA 0.286 54.283 54.000 -0.006 0.000 0.881 34 D CB 0.621 41.386 40.800 -0.059 0.000 1.164 34 D HN 0.387 nan 8.370 nan 0.000 0.467 35 I N 0.630 121.203 120.570 0.006 0.000 2.842 35 I HA 0.238 4.469 4.170 0.100 0.000 0.297 35 I C -1.662 174.397 176.117 -0.096 0.000 1.380 35 I CA -0.780 60.485 61.300 -0.059 0.000 1.018 35 I CB 2.129 39.980 38.000 -0.248 0.000 1.311 35 I HN 0.289 nan 8.210 nan 0.000 0.439 36 E N 5.376 125.490 120.200 -0.143 0.000 2.176 36 E HA 0.664 5.074 4.350 0.100 0.000 0.267 36 E C -1.915 174.509 176.600 -0.294 0.000 0.893 36 E CA -0.617 55.678 56.400 -0.175 0.000 0.761 36 E CB 2.003 31.630 29.700 -0.122 0.000 1.133 36 E HN 0.383 nan 8.360 nan 0.000 0.409 37 V N 4.559 124.188 119.914 -0.476 0.000 2.638 37 V HA 0.388 4.568 4.120 0.100 0.000 0.306 37 V C -0.828 174.966 176.094 -0.499 0.000 1.052 37 V CA -0.919 60.984 62.300 -0.662 0.000 0.885 37 V CB 2.003 32.992 31.823 -1.390 0.000 0.999 37 V HN 0.713 nan 8.190 nan 0.000 0.424 38 D N 3.936 124.160 120.400 -0.294 0.000 2.481 38 D HA 0.604 5.304 4.640 0.100 0.000 0.244 38 D C -0.714 175.514 176.300 -0.120 0.000 1.057 38 D CA -0.331 53.569 54.000 -0.167 0.000 0.848 38 D CB 2.928 43.664 40.800 -0.105 0.000 1.388 38 D HN 0.290 nan 8.370 nan 0.000 0.475 39 L N 1.456 122.639 121.223 -0.066 0.000 2.307 39 L HA 0.490 4.890 4.340 0.100 0.000 0.282 39 L C -0.237 176.633 176.870 0.001 0.000 1.051 39 L CA -0.722 54.099 54.840 -0.031 0.000 0.804 39 L CB 1.095 43.132 42.059 -0.035 0.000 1.197 39 L HN 0.112 nan 8.230 nan 0.000 0.431 40 L N 3.525 124.766 121.223 0.029 0.000 2.346 40 L HA 0.541 4.941 4.340 0.100 0.000 0.276 40 L C -0.361 176.530 176.870 0.035 0.000 1.006 40 L CA -0.645 54.208 54.840 0.022 0.000 0.817 40 L CB 2.075 44.137 42.059 0.004 0.000 1.272 40 L HN 0.539 nan 8.230 nan 0.000 0.421 41 K N 3.579 123.956 120.400 -0.040 0.000 2.394 41 K HA 0.268 4.648 4.320 0.100 0.000 0.260 41 K C -0.287 176.195 176.600 -0.197 0.000 0.967 41 K CA -0.522 55.620 56.287 -0.243 0.000 0.855 41 K CB 0.746 33.168 32.500 -0.130 0.000 1.101 41 K HN 0.622 nan 8.250 nan 0.000 0.433 42 N N 3.362 121.916 118.700 -0.244 0.000 2.707 42 N HA -0.246 4.555 4.740 0.100 0.000 0.253 42 N C 0.567 176.034 175.510 -0.071 0.000 0.998 42 N CA 1.541 54.513 53.050 -0.129 0.000 0.751 42 N CB -1.098 37.323 38.487 -0.111 0.000 0.920 42 N HN 1.115 nan 8.380 nan 0.000 0.539 43 G N -1.588 107.178 108.800 -0.056 0.000 2.217 43 G HA2 -0.295 3.725 3.960 0.100 0.000 0.246 43 G HA3 -0.295 3.725 3.960 0.100 0.000 0.246 43 G C -0.222 174.661 174.900 -0.028 0.000 0.990 43 G CA 0.425 45.506 45.100 -0.032 0.000 0.627 43 G HN 0.420 nan 8.290 nan 0.000 0.522 44 E N 0.428 120.608 120.200 -0.033 0.000 2.204 44 E HA 0.432 4.843 4.350 0.100 0.000 0.276 44 E C 0.410 177.000 176.600 -0.017 0.000 0.974 44 E CA -0.927 55.459 56.400 -0.023 0.000 0.815 44 E CB 1.311 30.998 29.700 -0.022 0.000 1.119 44 E HN 0.405 nan 8.360 nan 0.000 0.393 45 R N 2.861 123.352 120.500 -0.015 0.000 2.458 45 R HA 0.105 4.505 4.340 0.100 0.000 0.303 45 R C 0.101 176.400 176.300 -0.002 0.000 1.013 45 R CA -0.089 56.003 56.100 -0.013 0.000 1.026 45 R CB 0.059 30.347 30.300 -0.020 0.000 0.948 45 R HN 0.476 nan 8.270 nan 0.000 0.417 46 I N 4.368 124.943 120.570 0.008 0.000 2.556 46 I HA -0.019 4.211 4.170 0.100 0.000 0.284 46 I C 0.719 176.839 176.117 0.006 0.000 1.114 46 I CA 0.415 61.726 61.300 0.018 0.000 1.418 46 I CB 0.818 38.839 38.000 0.035 0.000 1.394 46 I HN 0.513 nan 8.210 nan 0.000 0.552 47 E N 6.297 126.501 120.200 0.007 0.000 2.373 47 E HA 0.159 4.570 4.350 0.100 0.000 0.263 47 E C -0.101 176.499 176.600 0.001 0.000 1.073 47 E CA -0.529 55.873 56.400 0.003 0.000 0.894 47 E CB 0.589 30.291 29.700 0.004 0.000 1.008 47 E HN 0.402 nan 8.360 nan 0.000 0.420 48 K N -0.745 119.655 120.400 -0.000 0.000 3.230 48 K HA -0.162 4.218 4.320 0.100 0.000 0.285 48 K C -0.484 176.102 176.600 -0.022 0.000 1.196 48 K CA 0.014 56.299 56.287 -0.004 0.000 0.838 48 K CB -1.917 30.582 32.500 -0.002 0.000 1.262 48 K HN 0.263 nan 8.250 nan 0.000 0.492 49 V N 1.703 121.606 119.914 -0.019 0.000 2.673 49 V HA -0.061 4.119 4.120 0.100 0.000 0.303 49 V C 1.104 177.147 176.094 -0.086 0.000 1.046 49 V CA 0.713 62.985 62.300 -0.046 0.000 1.126 49 V CB 0.780 32.616 31.823 0.021 0.000 0.934 49 V HN 0.163 nan 8.190 nan 0.000 0.487 50 E N 3.131 123.144 120.200 -0.310 0.000 2.232 50 E HA 0.653 5.063 4.350 0.100 0.000 0.265 50 E C -0.859 175.465 176.600 -0.460 0.000 1.001 50 E CA -0.674 55.471 56.400 -0.424 0.000 0.870 50 E CB 1.760 31.043 29.700 -0.695 0.000 1.175 50 E HN 0.980 nan 8.360 nan 0.000 0.407 51 H N -2.498 116.308 119.070 -0.439 0.000 2.980 51 H HA 0.442 5.057 4.556 0.098 0.000 0.367 51 H C -0.744 174.527 175.328 -0.096 0.000 1.206 51 H CA -1.159 54.639 56.048 -0.415 0.000 1.126 51 H CB 1.057 30.217 29.762 -1.003 0.000 1.838 51 H HN 0.457 nan 8.280 nan 0.000 0.552 52 S N 0.921 116.608 115.700 -0.022 0.000 2.596 52 S HA 0.071 4.601 4.470 0.100 0.000 0.260 52 S C -0.256 174.250 174.600 -0.157 0.000 1.336 52 S CA -0.703 57.474 58.200 -0.039 0.000 0.993 52 S CB 0.508 63.765 63.200 0.096 0.000 0.923 52 S HN 0.661 nan 8.310 nan 0.000 0.567 53 D N 0.959 121.295 120.400 -0.107 0.000 2.308 53 D HA 0.219 4.919 4.640 0.100 0.000 0.251 53 D C 0.105 176.384 176.300 -0.035 0.000 1.127 53 D CA -0.394 53.556 54.000 -0.083 0.000 0.876 53 D CB 0.757 41.515 40.800 -0.069 0.000 1.176 53 D HN 0.515 nan 8.370 nan 0.000 0.446 54 L N 2.272 123.495 121.223 -0.000 0.000 2.640 54 L HA -0.028 4.372 4.340 0.100 0.000 0.280 54 L C 0.238 177.090 176.870 -0.030 0.000 1.229 54 L CA 1.159 56.002 54.840 0.004 0.000 0.919 54 L CB -0.013 42.053 42.059 0.012 0.000 1.168 54 L HN 0.271 nan 8.230 nan 0.000 0.496 55 S N 3.589 119.173 115.700 -0.194 0.000 2.794 55 S HA 0.892 5.422 4.470 0.100 0.000 0.299 55 S C -1.174 173.226 174.600 -0.333 0.000 1.179 55 S CA -0.404 57.602 58.200 -0.324 0.000 0.838 55 S CB 0.955 63.858 63.200 -0.494 0.000 1.206 55 S HN 0.544 nan 8.310 nan 0.000 0.523 56 F N -0.653 119.149 119.950 -0.247 0.000 2.645 56 F HA 0.819 5.377 4.527 0.053 0.000 0.310 56 F C -0.285 175.570 175.800 0.092 0.000 1.102 56 F CA -0.910 57.001 58.000 -0.148 0.000 0.952 56 F CB 0.851 39.663 39.000 -0.314 0.000 1.326 56 F HN 0.369 nan 8.300 nan 0.000 0.456 57 S N 0.727 116.621 115.700 0.324 0.000 2.681 57 S HA 0.295 4.825 4.470 0.100 0.000 0.270 57 S C 0.964 175.577 174.600 0.022 0.000 1.209 57 S CA -0.845 57.455 58.200 0.165 0.000 0.988 57 S CB 1.273 64.546 63.200 0.121 0.000 1.006 57 S HN 0.727 nan 8.310 nan 0.000 0.558 58 K N 1.032 121.376 120.400 -0.093 0.000 2.113 58 K HA -0.163 4.217 4.320 0.100 0.000 0.208 58 K C 1.117 177.461 176.600 -0.427 0.000 1.047 58 K CA 1.676 57.815 56.287 -0.247 0.000 0.928 58 K CB -0.263 32.133 32.500 -0.172 0.000 0.716 58 K HN 0.651 nan 8.250 nan 0.000 0.446 59 D N -1.393 118.862 120.400 -0.241 0.000 2.336 59 D HA -0.151 4.549 4.640 0.100 0.000 0.229 59 D C -0.112 176.147 176.300 -0.069 0.000 1.061 59 D CA 0.120 54.010 54.000 -0.184 0.000 0.875 59 D CB -0.454 40.320 40.800 -0.043 0.000 0.904 59 D HN 0.443 nan 8.370 nan 0.000 0.525 60 W N -0.179 121.080 121.300 -0.069 0.000 1.628 60 W HA -0.300 4.410 4.660 0.084 0.000 0.245 60 W C 0.528 176.803 176.519 -0.407 0.000 0.995 60 W CA 0.474 57.648 57.345 -0.285 0.000 0.424 60 W CB -2.369 26.892 29.460 -0.332 0.000 2.004 60 W HN 0.201 nan 8.180 nan 0.000 1.271 61 S N 0.962 116.639 115.700 -0.038 0.000 2.572 61 S HA 0.507 5.037 4.470 0.100 0.000 0.279 61 S C -0.192 174.235 174.600 -0.288 0.000 1.341 61 S CA -0.448 57.672 58.200 -0.133 0.000 1.043 61 S CB 0.714 63.916 63.200 0.004 0.000 0.887 61 S HN 0.071 nan 8.310 nan 0.000 0.516 62 F N 1.598 121.343 119.950 -0.341 0.000 2.370 62 F HA 0.586 5.154 4.527 0.068 0.000 0.324 62 F C 0.227 175.685 175.800 -0.569 0.000 1.116 62 F CA -0.640 57.020 58.000 -0.566 0.000 1.123 62 F CB 0.849 39.284 39.000 -0.943 0.000 1.238 62 F HN 0.762 nan 8.300 nan 0.000 0.536 63 Y N -0.445 119.837 120.300 -0.031 0.000 2.544 63 Y HA 0.837 5.452 4.550 0.109 0.000 0.342 63 Y C -2.073 173.986 175.900 0.264 0.000 1.062 63 Y CA -1.816 56.340 58.100 0.093 0.000 1.023 63 Y CB 1.182 39.671 38.460 0.049 0.000 1.308 63 Y HN 0.470 nan 8.280 nan 0.000 0.457 64 L N 3.465 124.980 121.223 0.487 0.000 2.434 64 L HA 0.541 4.941 4.340 0.100 0.000 0.260 64 L C -1.685 175.495 176.870 0.517 0.000 0.983 64 L CA -1.086 54.017 54.840 0.438 0.000 0.820 64 L CB 2.589 44.916 42.059 0.446 0.000 1.361 64 L HN 0.732 nan 8.230 nan 0.000 0.410 65 L N 2.090 123.583 121.223 0.451 0.000 2.305 65 L HA 0.546 4.946 4.340 0.100 0.000 0.284 65 L C -1.369 175.700 176.870 0.331 0.000 1.013 65 L CA 0.026 55.144 54.840 0.464 0.000 0.819 65 L CB 0.986 43.261 42.059 0.359 0.000 1.227 65 L HN 0.262 nan 8.230 nan 0.000 0.417 66 Y N 5.381 125.858 120.300 0.295 0.000 2.360 66 Y HA 0.629 5.238 4.550 0.100 0.000 0.337 66 Y C -0.635 175.389 175.900 0.206 0.000 1.039 66 Y CA -0.168 58.051 58.100 0.198 0.000 1.109 66 Y CB 1.506 40.005 38.460 0.066 0.000 1.201 66 Y HN 0.586 nan 8.280 nan 0.000 0.458 67 Y N -0.794 119.586 120.300 0.133 0.000 2.592 67 Y HA 0.756 5.365 4.550 0.098 0.000 0.334 67 Y C -1.064 174.899 175.900 0.105 0.000 1.136 67 Y CA -1.266 56.875 58.100 0.068 0.000 1.042 67 Y CB 1.748 40.238 38.460 0.050 0.000 1.325 67 Y HN 0.538 nan 8.280 nan 0.000 0.457 68 T N 1.097 115.757 114.554 0.177 0.000 2.889 68 T HA 0.276 4.686 4.350 0.100 0.000 0.315 68 T C -1.535 173.158 174.700 -0.011 0.000 1.291 68 T CA -0.707 61.438 62.100 0.076 0.000 1.028 68 T CB 1.626 70.470 68.868 -0.040 0.000 1.235 68 T HN 0.803 nan 8.240 nan 0.000 0.491 69 E N 1.946 122.009 120.200 -0.228 0.000 2.392 69 E HA 0.433 4.843 4.350 0.100 0.000 0.264 69 E C -0.779 175.737 176.600 -0.140 0.000 1.024 69 E CA 0.263 56.333 56.400 -0.550 0.000 0.903 69 E CB 0.498 29.886 29.700 -0.520 0.000 0.963 69 E HN 0.452 nan 8.360 nan 0.000 0.432 70 F N -1.119 118.579 119.950 -0.420 0.000 2.678 70 F HA 0.365 4.952 4.527 0.101 0.000 0.308 70 F C -1.251 174.383 175.800 -0.276 0.000 1.118 70 F CA -1.218 56.583 58.000 -0.332 0.000 0.959 70 F CB 1.149 39.833 39.000 -0.527 0.000 1.305 70 F HN 0.025 nan 8.300 nan 0.000 0.443 71 T N 4.661 118.956 114.554 -0.432 0.000 2.963 71 T HA 0.447 4.857 4.350 0.100 0.000 0.343 71 T C -2.778 171.652 174.700 -0.451 0.000 1.146 71 T CA -1.132 60.683 62.100 -0.475 0.000 1.016 71 T CB 0.904 69.653 68.868 -0.197 0.000 1.046 71 T HN 0.425 nan 8.240 nan 0.000 0.496 72 P HA 0.232 nan 4.420 nan 0.000 0.269 72 P C -0.008 177.302 177.300 0.016 0.000 1.209 72 P CA -0.091 62.866 63.100 -0.238 0.000 0.776 72 P CB 0.603 32.215 31.700 -0.146 0.000 0.876 73 T N -2.343 112.316 114.554 0.175 0.000 2.831 73 T HA 0.307 4.717 4.350 0.100 0.000 0.287 73 T C 0.998 175.788 174.700 0.151 0.000 1.070 73 T CA -0.492 61.684 62.100 0.126 0.000 1.010 73 T CB 1.481 70.410 68.868 0.102 0.000 1.264 73 T HN 0.220 nan 8.240 nan 0.000 0.532 74 E N 0.638 120.895 120.200 0.095 0.000 2.110 74 E HA -0.104 4.306 4.350 0.100 0.000 0.193 74 E C 1.913 178.564 176.600 0.086 0.000 0.988 74 E CA 1.877 58.324 56.400 0.079 0.000 0.804 74 E CB -0.119 29.609 29.700 0.047 0.000 0.745 74 E HN 0.742 nan 8.360 nan 0.000 0.458 75 K N -0.690 119.758 120.400 0.081 0.000 2.276 75 K HA 0.088 4.468 4.320 0.100 0.000 0.198 75 K C 0.013 176.650 176.600 0.063 0.000 1.052 75 K CA 0.267 56.590 56.287 0.059 0.000 0.984 75 K CB 0.119 32.642 32.500 0.037 0.000 0.836 75 K HN -0.100 nan 8.250 nan 0.000 0.490 76 D N 2.784 123.239 120.400 0.091 0.000 2.424 76 D HA 0.074 4.775 4.640 0.100 0.000 0.244 76 D C -0.604 175.727 176.300 0.051 0.000 1.134 76 D CA 0.423 54.435 54.000 0.021 0.000 0.881 76 D CB 1.035 41.860 40.800 0.042 0.000 1.191 76 D HN 0.212 nan 8.370 nan 0.000 0.445 77 E N 1.508 121.638 120.200 -0.117 0.000 2.166 77 E HA 0.336 4.746 4.350 0.100 0.000 0.275 77 E C -0.829 175.658 176.600 -0.190 0.000 0.941 77 E CA -0.634 55.764 56.400 -0.003 0.000 0.784 77 E CB 1.397 31.098 29.700 0.001 0.000 1.115 77 E HN 0.344 nan 8.360 nan 0.000 0.399 78 Y N 0.493 120.953 120.300 0.266 0.000 2.524 78 Y HA 0.694 5.304 4.550 0.100 0.000 0.344 78 Y C 0.080 176.083 175.900 0.172 0.000 1.012 78 Y CA -0.703 57.504 58.100 0.178 0.000 1.068 78 Y CB 2.300 40.826 38.460 0.109 0.000 1.249 78 Y HN 0.608 nan 8.280 nan 0.000 0.468 79 A N 0.483 123.439 122.820 0.227 0.000 2.599 79 A HA 0.690 5.070 4.320 0.100 0.000 0.290 79 A C -1.904 175.725 177.584 0.075 0.000 1.101 79 A CA -0.743 51.383 52.037 0.149 0.000 0.674 79 A CB 1.146 20.203 19.000 0.096 0.000 1.277 79 A HN 0.830 nan 8.150 nan 0.000 0.419 80 c N 0.544 119.175 118.600 0.050 0.000 2.408 80 c HA 0.853 5.484 4.570 0.100 0.000 0.321 80 c C -0.070 174.005 174.090 -0.025 0.000 1.245 80 c CA -0.456 55.870 56.329 -0.005 0.000 1.523 80 c CB 0.604 43.115 42.510 0.002 0.000 2.178 80 c HN 0.907 nan 8.230 nan 0.000 0.488 81 R N 4.537 124.997 120.500 -0.068 0.000 2.393 81 R HA 0.767 5.167 4.340 0.100 0.000 0.315 81 R C -1.739 174.487 176.300 -0.123 0.000 0.952 81 R CA -0.328 55.728 56.100 -0.073 0.000 0.842 81 R CB 1.367 31.629 30.300 -0.063 0.000 1.163 81 R HN 0.651 nan 8.270 nan 0.000 0.450 82 V N 4.427 124.276 119.914 -0.108 0.000 2.487 82 V HA 0.395 4.575 4.120 0.100 0.000 0.298 82 V C -0.611 175.423 176.094 -0.100 0.000 1.028 82 V CA -0.952 61.263 62.300 -0.143 0.000 0.860 82 V CB 1.734 33.468 31.823 -0.149 0.000 0.991 82 V HN 0.730 nan 8.190 nan 0.000 0.427 83 N N 2.432 121.070 118.700 -0.103 0.000 2.272 83 N HA 0.564 5.365 4.740 0.100 0.000 0.305 83 N C -1.238 174.268 175.510 -0.007 0.000 1.103 83 N CA -0.419 52.601 53.050 -0.050 0.000 0.791 83 N CB 1.729 40.183 38.487 -0.055 0.000 1.356 83 N HN 0.911 nan 8.380 nan 0.000 0.486 84 H N 1.226 120.236 119.070 -0.101 0.000 3.042 84 H HA 0.164 4.778 4.556 0.097 0.000 0.346 84 H C -0.092 175.214 175.328 -0.037 0.000 1.294 84 H CA -0.489 55.506 56.048 -0.089 0.000 1.141 84 H CB 1.567 31.261 29.762 -0.114 0.000 1.872 84 H HN 0.269 nan 8.280 nan 0.000 0.541 85 V N 2.713 122.337 119.914 -0.483 0.000 2.594 85 V HA -0.199 3.982 4.120 0.100 0.000 0.253 85 V C 2.096 178.159 176.094 -0.052 0.000 1.069 85 V CA 2.953 65.110 62.300 -0.239 0.000 1.082 85 V CB -0.648 31.016 31.823 -0.264 0.000 0.680 85 V HN 0.898 nan 8.190 nan 0.000 0.469 86 T N -1.857 112.762 114.554 0.109 0.000 3.113 86 T HA 0.105 4.515 4.350 0.100 0.000 0.263 86 T C 0.592 175.359 174.700 0.112 0.000 1.143 86 T CA 0.388 62.594 62.100 0.176 0.000 1.090 86 T CB -0.426 68.623 68.868 0.302 0.000 0.922 86 T HN 0.375 nan 8.240 nan 0.000 0.521 87 L N 2.139 123.416 121.223 0.091 0.000 2.307 87 L HA 0.409 4.809 4.340 0.100 0.000 0.284 87 L C 1.418 178.302 176.870 0.023 0.000 1.023 87 L CA -0.707 54.164 54.840 0.051 0.000 0.810 87 L CB 1.868 43.955 42.059 0.046 0.000 1.231 87 L HN 0.164 nan 8.230 nan 0.000 0.423 88 S N 1.293 117.003 115.700 0.017 0.000 2.496 88 S HA -0.002 4.528 4.470 0.100 0.000 0.224 88 S C 0.362 174.962 174.600 0.001 0.000 0.996 88 S CA -0.032 58.173 58.200 0.007 0.000 0.927 88 S CB -0.038 63.167 63.200 0.008 0.000 0.774 88 S HN 0.748 nan 8.310 nan 0.000 0.524 89 Q N -0.469 119.332 119.800 0.001 0.000 2.534 89 Q HA 0.605 5.005 4.340 0.100 0.000 0.290 89 Q C -3.535 172.460 176.000 -0.008 0.000 0.991 89 Q CA -2.455 53.345 55.803 -0.006 0.000 0.783 89 Q CB 0.470 29.205 28.738 -0.005 0.000 1.470 89 Q HN -0.069 nan 8.270 nan 0.000 0.406 90 P HA 0.046 nan 4.420 nan 0.000 0.268 90 P C -1.302 175.987 177.300 -0.018 0.000 1.204 90 P CA -0.022 63.063 63.100 -0.025 0.000 0.768 90 P CB 0.493 32.174 31.700 -0.032 0.000 0.842 91 K N 3.682 124.069 120.400 -0.022 0.000 2.211 91 K HA 0.415 4.795 4.320 0.100 0.000 0.275 91 K C -0.712 175.878 176.600 -0.015 0.000 1.024 91 K CA -0.470 55.808 56.287 -0.014 0.000 0.887 91 K CB 0.354 32.846 32.500 -0.012 0.000 1.084 91 K HN 0.409 nan 8.250 nan 0.000 0.463 92 I N 4.733 125.302 120.570 -0.002 0.000 2.354 92 I HA 0.235 4.465 4.170 0.100 0.000 0.292 92 I C -0.758 175.375 176.117 0.026 0.000 0.989 92 I CA -1.164 60.141 61.300 0.008 0.000 1.188 92 I CB 1.887 39.893 38.000 0.009 0.000 1.342 92 I HN 0.266 nan 8.210 nan 0.000 0.457 93 V N 6.739 126.677 119.914 0.041 0.000 2.409 93 V HA 0.296 4.476 4.120 0.100 0.000 0.291 93 V C 0.069 176.225 176.094 0.103 0.000 1.020 93 V CA -0.956 61.385 62.300 0.069 0.000 0.848 93 V CB 1.530 33.400 31.823 0.078 0.000 0.990 93 V HN 0.646 nan 8.190 nan 0.000 0.430 94 K N 3.250 123.715 120.400 0.108 0.000 2.270 94 K HA 0.168 4.549 4.320 0.100 0.000 0.276 94 K C -0.430 176.305 176.600 0.225 0.000 1.023 94 K CA -0.447 55.930 56.287 0.151 0.000 0.955 94 K CB 1.038 33.601 32.500 0.104 0.000 0.975 94 K HN 0.669 nan 8.250 nan 0.000 0.471 95 W N 4.172 125.532 121.300 0.099 0.000 2.381 95 W HA -0.018 4.702 4.660 0.100 0.000 0.321 95 W C -0.409 176.184 176.519 0.124 0.000 1.407 95 W CA 0.201 57.616 57.345 0.116 0.000 1.274 95 W CB 0.232 29.774 29.460 0.136 0.000 1.310 95 W HN 0.434 nan 8.180 nan 0.000 0.551 96 D N 5.855 126.029 120.400 -0.376 0.000 2.481 96 D HA 0.153 4.854 4.640 0.100 0.000 0.246 96 D C 1.289 177.180 176.300 -0.681 0.000 1.109 96 D CA -0.596 53.114 54.000 -0.483 0.000 0.845 96 D CB 1.169 41.867 40.800 -0.170 0.000 1.160 96 D HN 0.654 nan 8.370 nan 0.000 0.534 97 R N 2.153 122.114 120.500 -0.897 0.000 2.285 97 R HA -0.029 4.371 4.340 0.100 0.000 0.213 97 R C -0.205 176.010 176.300 -0.142 0.000 1.068 97 R CA 0.768 56.550 56.100 -0.531 0.000 1.004 97 R CB 0.119 30.137 30.300 -0.470 0.000 0.873 97 R HN 0.134 nan 8.270 nan 0.000 0.467 98 D N 0.226 120.541 120.400 -0.142 0.000 2.328 98 D HA 0.192 4.892 4.640 0.100 0.000 0.221 98 D C 0.408 176.696 176.300 -0.019 0.000 1.072 98 D CA 0.538 54.505 54.000 -0.054 0.000 0.850 98 D CB 0.320 41.085 40.800 -0.058 0.000 0.922 98 D HN 0.296 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.597 119.600 -0.005 0.000 2.572 99 M HA 0.000 4.540 4.480 0.100 0.000 0.227 99 M CA 0.000 55.321 55.300 0.035 0.000 0.988 99 M CB 0.000 32.619 32.600 0.031 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411