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 3iwv_1_A DATA FIRST_RESID 7 DATA SEQUENCE SPLSTHVLNI AQGVPGANMT IVLHRLDPVS SAWNILTTGI TNDDGRCPGL DATA SEQUENCE ITKENFIAGV YKMRFETGKY WDALGETCFY PYVEIVFTIT NTSQHYHVPL DATA SEQUENCE LLSRFSYSTT RGS 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.590 174.600 -0.017 0.000 1.055 7 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 7 S CB 0.000 63.203 63.200 0.005 0.000 0.593 8 P HA 0.245 nan 4.420 nan 0.000 0.245 8 P C -0.145 176.742 177.300 -0.689 0.000 1.212 8 P CA 0.120 63.045 63.100 -0.292 0.000 0.774 8 P CB 0.117 31.564 31.700 -0.422 0.000 0.999 9 L N 0.583 121.475 121.223 -0.552 0.000 2.356 9 L HA 0.492 4.829 4.340 -0.004 0.000 0.277 9 L C -0.299 176.473 176.870 -0.163 0.000 0.996 9 L CA -0.517 54.043 54.840 -0.466 0.000 0.822 9 L CB 2.015 43.815 42.059 -0.432 0.000 1.256 9 L HN -0.119 nan 8.230 nan 0.000 0.413 10 S N 2.017 117.681 115.700 -0.059 0.000 2.627 10 S HA 0.917 5.385 4.470 -0.004 0.000 0.283 10 S C -0.526 174.132 174.600 0.097 0.000 1.127 10 S CA -0.567 57.728 58.200 0.158 0.000 0.863 10 S CB 2.054 65.506 63.200 0.420 0.000 1.121 10 S HN 0.718 nan 8.310 nan 0.000 0.479 11 T N -0.320 114.306 114.554 0.119 0.000 2.812 11 T HA 0.565 4.913 4.350 -0.004 0.000 0.294 11 T C -2.207 172.607 174.700 0.190 0.000 1.159 11 T CA -0.454 61.635 62.100 -0.018 0.000 1.008 11 T CB 1.593 70.498 68.868 0.062 0.000 1.289 11 T HN 0.882 nan 8.240 nan 0.000 0.514 12 H N 0.877 119.950 119.070 0.006 0.000 3.026 12 H HA 0.522 5.075 4.556 -0.005 0.000 0.352 12 H C -2.019 173.313 175.328 0.005 0.000 1.090 12 H CA -0.281 55.823 56.048 0.094 0.000 1.268 12 H CB 1.572 31.476 29.762 0.237 0.000 1.816 12 H HN 0.437 nan 8.280 nan 0.000 0.518 13 V N 6.352 125.993 119.914 -0.455 0.000 2.370 13 V HA 0.236 4.353 4.120 -0.004 0.000 0.283 13 V C -0.225 175.590 176.094 -0.465 0.000 1.023 13 V CA -0.689 61.388 62.300 -0.373 0.000 0.857 13 V CB 1.388 33.029 31.823 -0.303 0.000 0.985 13 V HN 0.474 nan 8.190 nan 0.000 0.443 14 L N 5.242 126.352 121.223 -0.189 0.000 2.325 14 L HA 0.562 4.899 4.340 -0.004 0.000 0.281 14 L C -0.008 176.842 176.870 -0.034 0.000 1.004 14 L CA -0.145 54.671 54.840 -0.039 0.000 0.823 14 L CB 1.581 43.721 42.059 0.135 0.000 1.236 14 L HN 0.619 nan 8.230 nan 0.000 0.415 15 N N 5.620 124.314 118.700 -0.010 0.000 2.448 15 N HA 0.079 4.816 4.740 -0.004 0.000 0.250 15 N C 0.924 176.526 175.510 0.154 0.000 1.136 15 N CA -0.161 52.942 53.050 0.088 0.000 0.953 15 N CB 0.417 38.955 38.487 0.086 0.000 1.251 15 N HN 0.792 nan 8.380 nan 0.000 0.502 16 I N 0.671 121.346 120.570 0.175 0.000 3.564 16 I HA 0.122 4.289 4.170 -0.004 0.000 0.294 16 I C 1.139 177.357 176.117 0.169 0.000 1.289 16 I CA 0.184 61.574 61.300 0.150 0.000 1.325 16 I CB -0.041 38.035 38.000 0.126 0.000 1.039 16 I HN 0.286 nan 8.210 nan 0.000 0.474 17 A N 1.252 124.217 122.820 0.241 0.000 1.975 17 A HA 0.014 4.332 4.320 -0.004 0.000 0.215 17 A C 2.150 179.843 177.584 0.182 0.000 1.170 17 A CA 0.784 52.953 52.037 0.221 0.000 0.656 17 A CB -0.178 19.000 19.000 0.297 0.000 0.821 17 A HN 0.615 nan 8.150 nan 0.000 0.449 18 Q N -1.716 118.198 119.800 0.189 0.000 2.281 18 Q HA 0.303 4.640 4.340 -0.004 0.000 0.215 18 Q C 0.811 176.873 176.000 0.102 0.000 0.867 18 Q CA 0.256 56.140 55.803 0.136 0.000 0.940 18 Q CB 0.608 29.427 28.738 0.136 0.000 1.111 18 Q HN 0.754 nan 8.270 nan 0.000 0.513 19 G N 1.718 110.581 108.800 0.105 0.000 2.246 19 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.273 19 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.273 19 G C 0.036 174.983 174.900 0.079 0.000 1.055 19 G CA 0.481 45.632 45.100 0.085 0.000 0.851 19 G HN 0.396 nan 8.290 nan 0.000 0.500 20 V N -4.084 115.879 119.914 0.081 0.000 3.040 20 V HA 0.941 5.058 4.120 -0.004 0.000 0.312 20 V C -2.355 173.772 176.094 0.055 0.000 1.115 20 V CA -2.979 59.361 62.300 0.067 0.000 0.998 20 V CB 2.186 34.041 31.823 0.053 0.000 1.042 20 V HN 0.033 nan 8.190 nan 0.000 0.433 21 P HA 0.219 nan 4.420 nan 0.000 0.266 21 P C 0.315 177.587 177.300 -0.047 0.000 1.193 21 P CA 0.621 63.706 63.100 -0.024 0.000 0.770 21 P CB 0.362 32.063 31.700 0.002 0.000 0.836 22 G N 1.898 110.605 108.800 -0.155 0.000 2.770 22 G HA2 0.459 4.417 3.960 -0.004 0.000 0.307 22 G HA3 0.459 4.417 3.960 -0.004 0.000 0.307 22 G C 0.105 174.977 174.900 -0.048 0.000 0.863 22 G CA -0.165 44.840 45.100 -0.160 0.000 1.595 22 G HN 0.647 nan 8.290 nan 0.000 0.496 23 A N 2.627 125.502 122.820 0.091 0.000 2.322 23 A HA 0.568 4.885 4.320 -0.004 0.000 0.269 23 A C 0.991 178.638 177.584 0.105 0.000 1.094 23 A CA -0.343 51.727 52.037 0.054 0.000 0.807 23 A CB 0.043 19.057 19.000 0.023 0.000 1.047 23 A HN 0.925 nan 8.150 nan 0.000 0.487 24 N N -1.237 117.491 118.700 0.048 0.000 2.747 24 N HA -0.150 4.587 4.740 -0.004 0.000 0.249 24 N C -0.409 175.154 175.510 0.088 0.000 1.107 24 N CA 0.923 53.998 53.050 0.041 0.000 0.707 24 N CB -1.224 37.269 38.487 0.009 0.000 1.054 24 N HN 0.777 nan 8.380 nan 0.000 0.555 25 M N 0.962 120.611 119.600 0.081 0.000 2.238 25 M HA 0.225 4.702 4.480 -0.004 0.000 0.350 25 M C -0.243 176.063 176.300 0.011 0.000 1.138 25 M CA -0.189 55.153 55.300 0.071 0.000 1.040 25 M CB 0.936 33.509 32.600 -0.046 0.000 1.639 25 M HN 0.000 nan 8.290 nan 0.000 0.451 26 T N 5.922 120.481 114.554 0.008 0.000 2.884 26 T HA 0.498 4.845 4.350 -0.004 0.000 0.298 26 T C -0.314 174.335 174.700 -0.085 0.000 0.998 26 T CA 0.021 62.100 62.100 -0.035 0.000 1.124 26 T CB 0.207 69.061 68.868 -0.024 0.000 0.931 26 T HN 0.534 nan 8.240 nan 0.000 0.531 27 I N 2.880 123.360 120.570 -0.149 0.000 2.569 27 I HA 0.418 4.585 4.170 -0.004 0.000 0.290 27 I C -0.870 175.096 176.117 -0.253 0.000 1.088 27 I CA -1.013 60.109 61.300 -0.296 0.000 1.047 27 I CB 2.260 40.038 38.000 -0.370 0.000 1.237 27 I HN 0.276 nan 8.210 nan 0.000 0.421 28 V N 6.436 126.185 119.914 -0.275 0.000 2.448 28 V HA 0.417 4.534 4.120 -0.004 0.000 0.295 28 V C -0.485 175.435 176.094 -0.291 0.000 1.025 28 V CA -0.691 61.450 62.300 -0.266 0.000 0.859 28 V CB 2.017 33.699 31.823 -0.236 0.000 0.988 28 V HN 0.423 nan 8.190 nan 0.000 0.431 29 L N 5.068 126.122 121.223 -0.281 0.000 2.295 29 L HA 0.681 5.018 4.340 -0.004 0.000 0.285 29 L C -0.540 176.168 176.870 -0.270 0.000 1.035 29 L CA 0.386 55.127 54.840 -0.166 0.000 0.806 29 L CB 1.009 43.053 42.059 -0.026 0.000 1.214 29 L HN 0.716 nan 8.230 nan 0.000 0.426 30 H N 3.093 122.142 119.070 -0.035 0.000 2.731 30 H HA 0.688 5.242 4.556 -0.004 0.000 0.368 30 H C -0.903 174.454 175.328 0.048 0.000 1.168 30 H CA -0.814 55.243 56.048 0.014 0.000 1.181 30 H CB 1.613 31.361 29.762 -0.023 0.000 1.743 30 H HN 0.527 nan 8.280 nan 0.000 0.547 31 R N 1.507 122.098 120.500 0.150 0.000 2.670 31 R HA 0.384 4.721 4.340 -0.004 0.000 0.289 31 R C -1.331 174.944 176.300 -0.042 0.000 0.965 31 R CA -1.160 54.844 56.100 -0.160 0.000 0.899 31 R CB 1.318 31.341 30.300 -0.460 0.000 1.173 31 R HN 0.466 nan 8.270 nan 0.000 0.456 32 L N 3.029 124.080 121.223 -0.286 0.000 2.349 32 L HA 0.209 4.546 4.340 -0.004 0.000 0.275 32 L C -0.394 176.225 176.870 -0.418 0.000 1.115 32 L CA 0.218 54.640 54.840 -0.697 0.000 0.820 32 L CB 1.070 42.589 42.059 -0.901 0.000 1.135 32 L HN 0.561 nan 8.230 nan 0.000 0.445 33 D N 6.741 126.911 120.400 -0.383 0.000 2.339 33 D HA 0.140 4.777 4.640 -0.004 0.000 0.256 33 D C -1.822 174.326 176.300 -0.253 0.000 1.214 33 D CA -1.523 52.329 54.000 -0.247 0.000 0.877 33 D CB 1.617 42.300 40.800 -0.195 0.000 1.111 33 D HN 0.447 nan 8.370 nan 0.000 0.478 34 P HA -0.065 nan 4.420 nan 0.000 0.239 34 P C 1.133 178.344 177.300 -0.149 0.000 1.184 34 P CA 0.221 63.211 63.100 -0.184 0.000 0.760 34 P CB 0.767 32.381 31.700 -0.144 0.000 0.884 35 V N -0.260 119.572 119.914 -0.137 0.000 2.627 35 V HA 0.016 4.133 4.120 -0.004 0.000 0.239 35 V C 1.542 177.568 176.094 -0.113 0.000 1.077 35 V CA 1.270 63.505 62.300 -0.107 0.000 1.103 35 V CB -0.150 31.622 31.823 -0.085 0.000 0.802 35 V HN 0.231 nan 8.190 nan 0.000 0.482 36 S N -0.701 114.925 115.700 -0.123 0.000 2.652 36 S HA 0.213 4.681 4.470 -0.004 0.000 0.270 36 S C 0.472 174.968 174.600 -0.172 0.000 1.243 36 S CA -0.149 57.978 58.200 -0.121 0.000 0.999 36 S CB 1.486 64.624 63.200 -0.104 0.000 0.973 36 S HN 0.152 nan 8.310 nan 0.000 0.544 37 S N 1.010 116.607 115.700 -0.172 0.000 2.582 37 S HA 0.480 4.948 4.470 -0.004 0.000 0.249 37 S C 0.513 174.880 174.600 -0.389 0.000 1.072 37 S CA -0.355 57.681 58.200 -0.273 0.000 1.115 37 S CB -1.087 61.972 63.200 -0.234 0.000 0.790 37 S HN 0.908 nan 8.310 nan 0.000 0.459 38 A N 0.695 123.329 122.820 -0.310 0.000 2.322 38 A HA 0.556 4.873 4.320 -0.004 0.000 0.269 38 A C -0.665 176.696 177.584 -0.372 0.000 1.094 38 A CA -0.428 51.456 52.037 -0.254 0.000 0.807 38 A CB 0.330 19.261 19.000 -0.115 0.000 1.047 38 A HN 0.669 nan 8.150 nan 0.000 0.487 39 W N 1.504 122.744 121.300 -0.100 0.000 2.361 39 W HA 0.365 5.023 4.660 -0.003 0.000 0.309 39 W C -0.254 176.261 176.519 -0.006 0.000 1.122 39 W CA -0.444 56.836 57.345 -0.107 0.000 1.208 39 W CB 1.110 30.405 29.460 -0.275 0.000 1.246 39 W HN 0.563 nan 8.180 nan 0.000 0.490 40 N N 4.240 123.097 118.700 0.261 0.000 2.425 40 N HA 0.365 5.103 4.740 -0.004 0.000 0.268 40 N C -0.306 175.335 175.510 0.218 0.000 0.991 40 N CA -0.510 52.643 53.050 0.171 0.000 0.931 40 N CB 1.334 39.851 38.487 0.049 0.000 1.130 40 N HN 0.266 nan 8.380 nan 0.000 0.493 41 I N 2.390 123.054 120.570 0.155 0.000 2.692 41 I HA -0.029 4.138 4.170 -0.004 0.000 0.284 41 I C 1.362 177.438 176.117 -0.069 0.000 1.159 41 I CA 0.088 61.334 61.300 -0.090 0.000 1.423 41 I CB 0.843 38.764 38.000 -0.132 0.000 1.380 41 I HN 0.399 nan 8.210 nan 0.000 0.580 42 L N 3.873 125.027 121.223 -0.115 0.000 2.515 42 L HA 0.239 4.576 4.340 -0.004 0.000 0.202 42 L C 0.197 177.034 176.870 -0.055 0.000 1.056 42 L CA 0.688 55.506 54.840 -0.038 0.000 0.847 42 L CB 0.436 42.514 42.059 0.031 0.000 1.131 42 L HN 0.600 nan 8.230 nan 0.000 0.484 43 T N -0.601 113.889 114.554 -0.107 0.000 2.982 43 T HA 0.375 4.722 4.350 -0.004 0.000 0.321 43 T C -0.851 173.765 174.700 -0.140 0.000 1.229 43 T CA -0.381 61.664 62.100 -0.092 0.000 1.044 43 T CB 2.553 71.388 68.868 -0.054 0.000 1.184 43 T HN -0.194 nan 8.240 nan 0.000 0.477 44 T N 1.881 116.369 114.554 -0.110 0.000 2.840 44 T HA 0.750 5.097 4.350 -0.004 0.000 0.287 44 T C 0.111 174.761 174.700 -0.084 0.000 0.991 44 T CA -0.674 61.357 62.100 -0.115 0.000 0.964 44 T CB 1.555 70.363 68.868 -0.099 0.000 0.954 44 T HN 0.888 nan 8.240 nan 0.000 0.438 45 G N 1.764 110.509 108.800 -0.090 0.000 2.733 45 G HA2 0.817 4.774 3.960 -0.004 0.000 0.288 45 G HA3 0.817 4.774 3.960 -0.004 0.000 0.288 45 G C -1.528 173.335 174.900 -0.062 0.000 1.373 45 G CA -0.736 44.324 45.100 -0.067 0.000 0.895 45 G HN 0.688 nan 8.290 nan 0.000 0.479 46 I N 0.824 121.369 120.570 -0.042 0.000 2.498 46 I HA 0.304 4.471 4.170 -0.004 0.000 0.290 46 I C 0.670 176.773 176.117 -0.023 0.000 1.032 46 I CA -0.752 60.531 61.300 -0.029 0.000 1.073 46 I CB 2.527 40.517 38.000 -0.018 0.000 1.251 46 I HN 0.640 nan 8.210 nan 0.000 0.426 47 T N 1.648 116.190 114.554 -0.020 0.000 2.932 47 T HA 0.183 4.530 4.350 -0.004 0.000 0.312 47 T C 0.092 174.786 174.700 -0.010 0.000 1.071 47 T CA -0.741 61.347 62.100 -0.019 0.000 1.128 47 T CB 0.325 69.169 68.868 -0.040 0.000 0.984 47 T HN 0.656 nan 8.240 nan 0.000 0.549 48 N N 1.128 119.825 118.700 -0.005 0.000 2.418 48 N HA 0.230 4.967 4.740 -0.004 0.000 0.283 48 N C 0.293 175.804 175.510 0.002 0.000 1.267 48 N CA -0.845 52.206 53.050 0.001 0.000 0.975 48 N CB -0.050 38.441 38.487 0.008 0.000 1.167 48 N HN 0.485 nan 8.380 nan 0.000 0.581 49 D N -1.602 118.802 120.400 0.007 0.000 2.265 49 D HA -0.129 4.508 4.640 -0.004 0.000 0.208 49 D C 0.202 176.512 176.300 0.017 0.000 0.977 49 D CA 1.209 55.215 54.000 0.009 0.000 0.871 49 D CB -0.256 40.550 40.800 0.010 0.000 0.925 49 D HN 0.650 nan 8.370 nan 0.000 0.485 50 D N -1.168 119.248 120.400 0.026 0.000 2.342 50 D HA 0.169 4.806 4.640 -0.004 0.000 0.221 50 D C 1.217 177.539 176.300 0.037 0.000 1.101 50 D CA 0.416 54.451 54.000 0.059 0.000 0.837 50 D CB -0.080 40.768 40.800 0.080 0.000 0.938 50 D HN 0.134 nan 8.370 nan 0.000 0.508 51 G N 1.062 109.831 108.800 -0.052 0.000 2.153 51 G HA2 -0.332 3.626 3.960 -0.004 0.000 0.252 51 G HA3 -0.332 3.626 3.960 -0.004 0.000 0.252 51 G C 0.343 175.148 174.900 -0.157 0.000 0.994 51 G CA 0.301 45.284 45.100 -0.196 0.000 0.698 51 G HN 0.401 nan 8.290 nan 0.000 0.521 52 R N -1.528 118.971 120.500 -0.002 0.000 2.828 52 R HA 0.720 5.058 4.340 -0.004 0.000 0.264 52 R C -0.506 175.813 176.300 0.032 0.000 1.022 52 R CA -0.408 55.731 56.100 0.065 0.000 1.021 52 R CB 1.758 32.138 30.300 0.134 0.000 1.163 52 R HN 0.287 nan 8.270 nan 0.000 0.494 53 C N 3.227 122.550 119.300 0.039 0.000 3.002 53 C HA 0.409 4.866 4.460 -0.004 0.000 0.248 53 C C -2.338 172.662 174.990 0.016 0.000 1.153 53 C CA -1.919 57.105 59.018 0.009 0.000 1.502 53 C CB -0.081 27.648 27.740 -0.019 0.000 1.805 53 C HN 0.597 nan 8.230 nan 0.000 0.450 54 P HA 0.338 nan 4.420 nan 0.000 0.272 54 P C 0.674 177.977 177.300 0.005 0.000 1.223 54 P CA 1.047 64.158 63.100 0.019 0.000 0.784 54 P CB 0.692 32.402 31.700 0.017 0.000 0.923 55 G N 1.242 110.045 108.800 0.005 0.000 2.198 55 G HA2 -0.271 3.686 3.960 -0.004 0.000 0.257 55 G HA3 -0.271 3.686 3.960 -0.004 0.000 0.257 55 G C 0.701 175.595 174.900 -0.009 0.000 1.042 55 G CA 0.235 45.335 45.100 -0.001 0.000 0.791 55 G HN 0.490 nan 8.290 nan 0.000 0.502 56 L N -1.254 119.960 121.223 -0.016 0.000 2.042 56 L HA 0.250 4.587 4.340 -0.004 0.000 0.210 56 L C 1.590 178.458 176.870 -0.004 0.000 1.076 56 L CA 1.841 56.667 54.840 -0.023 0.000 0.749 56 L CB -0.011 42.027 42.059 -0.035 0.000 0.893 56 L HN 0.589 nan 8.230 nan 0.000 0.432 57 I N -2.222 118.343 120.570 -0.007 0.000 3.004 57 I HA 0.179 4.347 4.170 -0.004 0.000 0.305 57 I C -0.290 175.839 176.117 0.020 0.000 1.312 57 I CA -0.656 60.665 61.300 0.035 0.000 0.992 57 I CB 2.398 40.449 38.000 0.084 0.000 1.282 57 I HN -0.109 nan 8.210 nan 0.000 0.449 58 T N 1.267 115.856 114.554 0.059 0.000 2.928 58 T HA 0.320 4.668 4.350 -0.004 0.000 0.284 58 T C 0.771 175.526 174.700 0.091 0.000 1.008 58 T CA -0.529 61.604 62.100 0.055 0.000 1.057 58 T CB 1.740 70.642 68.868 0.057 0.000 1.018 58 T HN 0.641 nan 8.240 nan 0.000 0.493 59 K N 0.569 121.017 120.400 0.080 0.000 2.160 59 K HA -0.130 4.187 4.320 -0.004 0.000 0.206 59 K C 2.059 178.755 176.600 0.160 0.000 1.047 59 K CA 1.457 57.820 56.287 0.126 0.000 0.930 59 K CB -0.481 32.076 32.500 0.095 0.000 0.720 59 K HN 0.707 nan 8.250 nan 0.000 0.450 60 E N 0.160 120.429 120.200 0.116 0.000 2.072 60 E HA -0.144 4.204 4.350 -0.004 0.000 0.191 60 E C 1.274 177.947 176.600 0.123 0.000 0.985 60 E CA 1.004 57.465 56.400 0.102 0.000 0.801 60 E CB -0.177 29.565 29.700 0.070 0.000 0.750 60 E HN 0.290 nan 8.360 nan 0.000 0.452 61 N N -0.475 118.313 118.700 0.147 0.000 2.398 61 N HA -0.067 4.671 4.740 -0.004 0.000 0.188 61 N C -0.440 175.218 175.510 0.247 0.000 1.122 61 N CA -0.107 53.036 53.050 0.156 0.000 0.866 61 N CB -0.057 38.510 38.487 0.132 0.000 0.970 61 N HN -0.054 nan 8.380 nan 0.000 0.462 62 F N 2.747 122.754 119.950 0.095 0.000 2.567 62 F HA 0.298 4.824 4.527 -0.001 0.000 0.352 62 F C 0.159 176.032 175.800 0.121 0.000 1.229 62 F CA -1.298 56.767 58.000 0.108 0.000 1.228 62 F CB -0.546 38.479 39.000 0.041 0.000 1.568 62 F HN -0.057 nan 8.300 nan 0.000 0.634 63 I N 1.686 122.233 120.570 -0.039 0.000 2.793 63 I HA 0.810 4.977 4.170 -0.004 0.000 0.313 63 I C 0.347 176.350 176.117 -0.191 0.000 0.998 63 I CA -1.181 60.052 61.300 -0.111 0.000 1.140 63 I CB 1.111 39.096 38.000 -0.025 0.000 1.327 63 I HN 0.423 nan 8.210 nan 0.000 0.491 64 A N 2.778 125.498 122.820 -0.166 0.000 2.536 64 A HA 0.582 4.899 4.320 -0.004 0.000 0.234 64 A C 0.653 178.203 177.584 -0.056 0.000 1.076 64 A CA 0.790 52.756 52.037 -0.119 0.000 0.769 64 A CB -0.819 18.132 19.000 -0.080 0.000 1.020 64 A HN 1.732 nan 8.150 nan 0.000 0.508 65 G N -1.388 107.398 108.800 -0.023 0.000 2.320 65 G HA2 0.388 4.345 3.960 -0.004 0.000 0.274 65 G HA3 0.388 4.345 3.960 -0.004 0.000 0.274 65 G C -1.209 173.670 174.900 -0.035 0.000 1.324 65 G CA -0.214 44.837 45.100 -0.083 0.000 0.957 65 G HN 1.433 nan 8.290 nan 0.000 0.481 66 V N 0.948 120.773 119.914 -0.147 0.000 2.398 66 V HA 0.674 4.791 4.120 -0.004 0.000 0.286 66 V C -0.734 175.265 176.094 -0.159 0.000 1.026 66 V CA -0.413 61.838 62.300 -0.081 0.000 0.868 66 V CB 0.927 32.711 31.823 -0.065 0.000 0.982 66 V HN 0.608 nan 8.190 nan 0.000 0.443 67 Y N 3.068 123.159 120.300 -0.349 0.000 2.528 67 Y HA 0.639 5.188 4.550 -0.003 0.000 0.335 67 Y C 0.185 175.794 175.900 -0.485 0.000 1.093 67 Y CA -0.772 57.079 58.100 -0.415 0.000 1.134 67 Y CB 2.041 40.015 38.460 -0.810 0.000 1.253 67 Y HN 0.450 nan 8.280 nan 0.000 0.478 68 K N 2.611 122.902 120.400 -0.181 0.000 2.471 68 K HA 0.537 4.855 4.320 -0.004 0.000 0.252 68 K C -1.691 174.878 176.600 -0.052 0.000 0.938 68 K CA -0.505 55.619 56.287 -0.272 0.000 0.796 68 K CB 1.113 33.093 32.500 -0.867 0.000 1.161 68 K HN 0.723 nan 8.250 nan 0.000 0.425 69 M N 3.624 123.277 119.600 0.088 0.000 2.180 69 M HA 0.369 4.846 4.480 -0.004 0.000 0.350 69 M C -0.374 175.834 176.300 -0.154 0.000 1.125 69 M CA -0.628 54.630 55.300 -0.069 0.000 1.031 69 M CB 1.679 34.225 32.600 -0.090 0.000 1.623 69 M HN 0.436 nan 8.290 nan 0.000 0.451 70 R N 3.119 123.468 120.500 -0.252 0.000 2.295 70 R HA 0.547 4.884 4.340 -0.004 0.000 0.324 70 R C -1.848 174.293 176.300 -0.265 0.000 0.968 70 R CA -0.273 55.742 56.100 -0.142 0.000 0.837 70 R CB 0.862 31.092 30.300 -0.117 0.000 1.133 70 R HN 0.515 nan 8.270 nan 0.000 0.450 71 F N 2.511 122.441 119.950 -0.034 0.000 2.427 71 F HA 0.271 4.795 4.527 -0.006 0.000 0.346 71 F C 0.525 176.319 175.800 -0.011 0.000 1.120 71 F CA -0.723 57.239 58.000 -0.063 0.000 1.033 71 F CB 1.801 40.721 39.000 -0.134 0.000 1.126 71 F HN 0.337 nan 8.300 nan 0.000 0.462 72 E N 2.376 122.653 120.200 0.128 0.000 1.979 72 E HA 0.038 4.385 4.350 -0.004 0.000 0.285 72 E C 1.245 177.948 176.600 0.173 0.000 1.188 72 E CA 0.069 56.551 56.400 0.136 0.000 1.214 72 E CB 0.236 29.980 29.700 0.074 0.000 1.210 72 E HN 0.766 nan 8.360 nan 0.000 0.477 73 T N -2.284 112.390 114.554 0.200 0.000 2.821 73 T HA -0.096 4.251 4.350 -0.004 0.000 0.267 73 T C 1.896 176.813 174.700 0.362 0.000 1.046 73 T CA 0.985 63.227 62.100 0.236 0.000 1.139 73 T CB -0.040 68.956 68.868 0.214 0.000 0.871 73 T HN 0.326 nan 8.240 nan 0.000 0.454 74 G N 1.745 110.715 108.800 0.282 0.000 2.402 74 G HA2 -0.105 3.852 3.960 -0.004 0.000 0.216 74 G HA3 -0.105 3.852 3.960 -0.004 0.000 0.216 74 G C 1.701 176.734 174.900 0.221 0.000 1.162 74 G CA 0.539 45.789 45.100 0.250 0.000 0.777 74 G HN 0.533 nan 8.290 nan 0.000 0.539 75 K N -0.615 119.891 120.400 0.177 0.000 2.057 75 K HA -0.108 4.209 4.320 -0.004 0.000 0.207 75 K C 2.169 178.833 176.600 0.105 0.000 1.049 75 K CA 1.249 57.608 56.287 0.120 0.000 0.931 75 K CB -0.404 32.150 32.500 0.090 0.000 0.714 75 K HN 0.409 nan 8.250 nan 0.000 0.440 76 Y N 0.308 120.599 120.300 -0.015 0.000 2.081 76 Y HA -0.312 4.234 4.550 -0.007 0.000 0.280 76 Y C 1.815 177.599 175.900 -0.194 0.000 1.163 76 Y CA 1.742 59.754 58.100 -0.148 0.000 1.135 76 Y CB -0.421 37.887 38.460 -0.253 0.000 0.970 76 Y HN 0.099 nan 8.280 nan 0.000 0.498 77 W N 0.586 121.931 121.300 0.074 0.000 2.381 77 W HA -0.111 4.547 4.660 -0.003 0.000 0.301 77 W C 2.366 178.835 176.519 -0.083 0.000 1.205 77 W CA 1.467 58.787 57.345 -0.042 0.000 1.285 77 W CB -0.660 28.832 29.460 0.052 0.000 1.133 77 W HN 0.167 nan 8.180 nan 0.000 0.521 78 D N 0.106 120.607 120.400 0.168 0.000 2.104 78 D HA -0.210 4.427 4.640 -0.004 0.000 0.194 78 D C 2.191 178.500 176.300 0.014 0.000 0.994 78 D CA 2.113 56.165 54.000 0.087 0.000 0.830 78 D CB -0.433 40.415 40.800 0.081 0.000 0.959 78 D HN -0.005 nan 8.370 nan 0.000 0.452 79 A N -0.246 122.545 122.820 -0.048 0.000 2.070 79 A HA -0.040 4.277 4.320 -0.004 0.000 0.220 79 A C 2.183 179.693 177.584 -0.122 0.000 1.159 79 A CA 0.776 52.759 52.037 -0.090 0.000 0.656 79 A CB -0.579 18.350 19.000 -0.118 0.000 0.800 79 A HN 0.398 nan 8.150 nan 0.000 0.453 80 L N -1.440 119.685 121.223 -0.163 0.000 2.591 80 L HA 0.207 4.544 4.340 -0.004 0.000 0.228 80 L C 1.544 178.420 176.870 0.009 0.000 1.133 80 L CA 0.505 55.272 54.840 -0.122 0.000 0.880 80 L CB -0.181 41.739 42.059 -0.231 0.000 1.033 80 L HN 0.551 nan 8.230 nan 0.000 0.450 81 G N 0.399 109.218 108.800 0.032 0.000 2.132 81 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.228 81 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.228 81 G C -0.066 174.883 174.900 0.081 0.000 1.000 81 G CA -0.224 44.905 45.100 0.048 0.000 0.693 81 G HN 0.441 nan 8.290 nan 0.000 0.515 82 E N -0.031 120.249 120.200 0.134 0.000 2.369 82 E HA 0.587 4.935 4.350 -0.004 0.000 0.270 82 E C 0.283 176.943 176.600 0.100 0.000 0.909 82 E CA -0.342 56.134 56.400 0.127 0.000 0.775 82 E CB 1.727 31.538 29.700 0.185 0.000 1.270 82 E HN 0.350 nan 8.360 nan 0.000 0.445 83 T N -2.083 112.464 114.554 -0.010 0.000 2.899 83 T HA 0.430 4.777 4.350 -0.004 0.000 0.284 83 T C -0.064 174.486 174.700 -0.249 0.000 1.004 83 T CA -0.676 61.395 62.100 -0.049 0.000 1.043 83 T CB 1.135 69.985 68.868 -0.030 0.000 1.013 83 T HN 0.520 nan 8.240 nan 0.000 0.518 84 C N 3.346 122.525 119.300 -0.200 0.000 2.563 84 C HA 0.589 5.046 4.460 -0.004 0.000 0.314 84 C C 1.276 176.095 174.990 -0.285 0.000 1.199 84 C CA -1.020 57.773 59.018 -0.376 0.000 1.564 84 C CB 0.023 27.741 27.740 -0.037 0.000 2.173 84 C HN 0.977 nan 8.230 nan 0.000 0.485 85 F N 3.291 122.830 119.950 -0.685 0.000 2.269 85 F HA 0.162 4.685 4.527 -0.005 0.000 0.301 85 F C 0.158 175.639 175.800 -0.532 0.000 1.082 85 F CA 1.038 58.690 58.000 -0.581 0.000 1.360 85 F CB -0.209 38.333 39.000 -0.764 0.000 1.041 85 F HN 0.689 nan 8.300 nan 0.000 0.512 86 Y N 1.540 121.805 120.300 -0.057 0.000 2.369 86 Y HA 0.328 4.875 4.550 -0.005 0.000 0.337 86 Y C -1.401 174.436 175.900 -0.106 0.000 0.961 86 Y CA -3.270 54.745 58.100 -0.143 0.000 1.186 86 Y CB 0.109 38.553 38.460 -0.027 0.000 1.139 86 Y HN -0.145 nan 8.280 nan 0.000 0.494 87 P HA -0.133 nan 4.420 nan 0.000 0.220 87 P C -0.787 176.613 177.300 0.167 0.000 1.148 87 P CA 1.539 64.665 63.100 0.043 0.000 0.803 87 P CB 0.184 31.898 31.700 0.023 0.000 0.782 88 Y N -4.734 115.616 120.300 0.083 0.000 2.677 88 Y HA 0.642 5.189 4.550 -0.005 0.000 0.334 88 Y C -1.663 174.240 175.900 0.004 0.000 1.196 88 Y CA -1.690 56.441 58.100 0.050 0.000 1.059 88 Y CB 0.597 39.073 38.460 0.027 0.000 1.315 88 Y HN -0.392 nan 8.280 nan 0.000 0.455 89 V N 1.813 121.823 119.914 0.160 0.000 2.588 89 V HA 0.448 4.566 4.120 -0.004 0.000 0.304 89 V C -0.911 175.302 176.094 0.198 0.000 1.042 89 V CA -0.760 61.505 62.300 -0.058 0.000 0.877 89 V CB 1.745 33.250 31.823 -0.529 0.000 0.996 89 V HN 0.824 nan 8.190 nan 0.000 0.425 90 E N 4.662 124.966 120.200 0.173 0.000 2.187 90 E HA 0.618 4.966 4.350 -0.004 0.000 0.268 90 E C -1.270 175.429 176.600 0.164 0.000 0.896 90 E CA -0.574 55.923 56.400 0.162 0.000 0.766 90 E CB 2.727 32.479 29.700 0.087 0.000 1.142 90 E HN 0.527 nan 8.360 nan 0.000 0.408 91 I N 2.891 123.601 120.570 0.234 0.000 2.406 91 I HA 0.334 4.502 4.170 -0.004 0.000 0.290 91 I C -0.657 175.654 176.117 0.324 0.000 0.999 91 I CA -1.017 60.456 61.300 0.287 0.000 1.124 91 I CB 1.666 39.879 38.000 0.354 0.000 1.289 91 I HN 0.170 nan 8.210 nan 0.000 0.441 92 V N 7.200 127.279 119.914 0.275 0.000 2.495 92 V HA 0.553 4.670 4.120 -0.004 0.000 0.298 92 V C -0.562 175.718 176.094 0.309 0.000 1.031 92 V CA -0.534 61.881 62.300 0.190 0.000 0.871 92 V CB 1.437 33.351 31.823 0.152 0.000 0.988 92 V HN 0.595 nan 8.190 nan 0.000 0.432 93 F N 1.079 121.128 119.950 0.165 0.000 2.626 93 F HA 0.814 5.340 4.527 -0.002 0.000 0.311 93 F C -0.335 175.549 175.800 0.140 0.000 1.088 93 F CA -0.921 57.157 58.000 0.130 0.000 0.949 93 F CB 1.532 40.589 39.000 0.096 0.000 1.322 93 F HN 0.247 nan 8.300 nan 0.000 0.461 94 T N 3.747 118.440 114.554 0.230 0.000 2.795 94 T HA 0.558 4.906 4.350 -0.004 0.000 0.282 94 T C -0.546 174.222 174.700 0.114 0.000 0.980 94 T CA -0.357 61.818 62.100 0.126 0.000 1.012 94 T CB 1.048 69.976 68.868 0.100 0.000 0.936 94 T HN 0.397 nan 8.240 nan 0.000 0.457 95 I N 3.170 123.757 120.570 0.029 0.000 2.330 95 I HA 0.255 4.422 4.170 -0.004 0.000 0.289 95 I C 1.252 177.332 176.117 -0.062 0.000 1.001 95 I CA -0.168 61.050 61.300 -0.137 0.000 1.193 95 I CB 1.184 38.972 38.000 -0.353 0.000 1.345 95 I HN 0.695 nan 8.210 nan 0.000 0.461 96 T N 4.468 119.029 114.554 0.013 0.000 3.018 96 T HA 0.083 4.431 4.350 -0.004 0.000 0.246 96 T C 0.667 175.396 174.700 0.049 0.000 1.026 96 T CA 0.463 62.582 62.100 0.031 0.000 1.081 96 T CB 0.077 68.979 68.868 0.057 0.000 0.970 96 T HN 0.465 nan 8.240 nan 0.000 0.475 97 N N 1.428 120.205 118.700 0.128 0.000 2.476 97 N HA 0.211 4.948 4.740 -0.004 0.000 0.257 97 N C 0.748 176.389 175.510 0.219 0.000 0.970 97 N CA -0.023 53.119 53.050 0.154 0.000 0.938 97 N CB 1.782 40.377 38.487 0.180 0.000 1.144 97 N HN 0.213 nan 8.380 nan 0.000 0.500 98 T N -0.519 114.106 114.554 0.118 0.000 3.129 98 T HA 0.060 4.407 4.350 -0.004 0.000 0.251 98 T C 1.096 175.980 174.700 0.307 0.000 1.117 98 T CA 0.220 62.411 62.100 0.151 0.000 1.034 98 T CB -0.075 68.773 68.868 -0.033 0.000 0.968 98 T HN 0.277 nan 8.240 nan 0.000 0.526 99 S N 0.816 116.652 115.700 0.226 0.000 2.527 99 S HA 0.148 4.616 4.470 -0.004 0.000 0.222 99 S C 0.818 175.518 174.600 0.167 0.000 0.985 99 S CA -0.006 58.299 58.200 0.175 0.000 0.921 99 S CB -0.025 63.242 63.200 0.111 0.000 0.772 99 S HN 0.607 nan 8.310 nan 0.000 0.529 100 Q N 0.676 120.597 119.800 0.200 0.000 2.227 100 Q HA 0.228 4.565 4.340 -0.004 0.000 0.245 100 Q C -0.270 175.748 176.000 0.029 0.000 0.926 100 Q CA -0.448 55.372 55.803 0.027 0.000 0.895 100 Q CB 0.671 29.285 28.738 -0.206 0.000 1.230 100 Q HN 0.344 nan 8.270 nan 0.000 0.450 101 H N 1.656 120.635 119.070 -0.152 0.000 2.548 101 H HA 0.169 4.723 4.556 -0.003 0.000 0.331 101 H C -1.405 173.733 175.328 -0.316 0.000 1.093 101 H CA 0.066 56.034 56.048 -0.134 0.000 1.367 101 H CB 0.430 30.136 29.762 -0.093 0.000 1.455 101 H HN 0.569 nan 8.280 nan 0.000 0.519 102 Y N 3.682 123.597 120.300 -0.641 0.000 2.331 102 Y HA 0.159 4.706 4.550 -0.004 0.000 0.334 102 Y C 0.182 175.858 175.900 -0.372 0.000 0.960 102 Y CA -0.655 57.243 58.100 -0.337 0.000 1.130 102 Y CB 0.997 39.312 38.460 -0.242 0.000 1.164 102 Y HN 0.598 nan 8.280 nan 0.000 0.458 103 H N 3.741 122.758 119.070 -0.088 0.000 2.504 103 H HA 0.558 5.113 4.556 -0.002 0.000 0.322 103 H C -1.499 173.797 175.328 -0.054 0.000 1.055 103 H CA -0.578 55.462 56.048 -0.013 0.000 1.231 103 H CB 1.318 31.128 29.762 0.080 0.000 1.417 103 H HN 0.524 nan 8.280 nan 0.000 0.472 104 V N 9.313 128.966 119.914 -0.436 0.000 2.266 104 V HA 0.218 4.335 4.120 -0.004 0.000 0.266 104 V C -2.265 173.665 176.094 -0.273 0.000 1.036 104 V CA -1.162 60.932 62.300 -0.343 0.000 0.828 104 V CB 0.837 32.396 31.823 -0.440 0.000 1.081 104 V HN 0.692 nan 8.190 nan 0.000 0.449 105 P HA 0.557 nan 4.420 nan 0.000 0.283 105 P C -1.312 175.838 177.300 -0.251 0.000 1.278 105 P CA -0.789 62.169 63.100 -0.238 0.000 0.834 105 P CB 2.918 34.536 31.700 -0.137 0.000 1.150 106 L N 1.167 122.192 121.223 -0.329 0.000 2.406 106 L HA 0.437 4.774 4.340 -0.004 0.000 0.272 106 L C -1.514 175.213 176.870 -0.238 0.000 0.980 106 L CA -0.679 53.875 54.840 -0.477 0.000 0.831 106 L CB 1.167 42.554 42.059 -1.120 0.000 1.253 106 L HN 0.069 nan 8.230 nan 0.000 0.406 107 L N 6.504 127.664 121.223 -0.105 0.000 2.276 107 L HA 0.648 4.985 4.340 -0.004 0.000 0.286 107 L C -0.491 176.403 176.870 0.040 0.000 1.024 107 L CA -0.067 54.769 54.840 -0.007 0.000 0.826 107 L CB 1.263 43.346 42.059 0.039 0.000 1.211 107 L HN 0.633 nan 8.230 nan 0.000 0.422 108 L N 0.978 122.240 121.223 0.065 0.000 2.393 108 L HA 1.007 5.345 4.340 -0.004 0.000 0.260 108 L C -0.249 176.821 176.870 0.333 0.000 1.002 108 L CA -0.398 54.554 54.840 0.187 0.000 0.818 108 L CB 2.391 44.539 42.059 0.148 0.000 1.369 108 L HN 0.543 nan 8.230 nan 0.000 0.412 109 S N 1.465 117.370 115.700 0.341 0.000 2.823 109 S HA 0.552 5.019 4.470 -0.004 0.000 0.316 109 S C 0.647 175.251 174.600 0.007 0.000 1.116 109 S CA -0.966 57.410 58.200 0.295 0.000 0.911 109 S CB 1.853 65.162 63.200 0.182 0.000 1.276 109 S HN 0.825 nan 8.310 nan 0.000 0.565 110 R N -0.880 119.255 120.500 -0.608 0.000 2.235 110 R HA 0.156 4.494 4.340 -0.004 0.000 0.213 110 R C -0.170 175.554 176.300 -0.959 0.000 1.059 110 R CA 1.033 56.426 56.100 -1.179 0.000 0.997 110 R CB -0.319 29.141 30.300 -1.399 0.000 0.884 110 R HN 0.652 nan 8.270 nan 0.000 0.462 111 F N -0.764 119.168 119.950 -0.031 0.000 2.837 111 F HA 0.175 4.700 4.527 -0.005 0.000 0.328 111 F C -0.092 175.838 175.800 0.217 0.000 1.173 111 F CA -0.467 57.531 58.000 -0.004 0.000 1.160 111 F CB 0.875 39.780 39.000 -0.157 0.000 1.115 111 F HN -0.200 nan 8.300 nan 0.000 0.512 112 S N -0.209 115.799 115.700 0.514 0.000 2.587 112 S HA 0.775 5.242 4.470 -0.004 0.000 0.269 112 S C -1.481 173.321 174.600 0.336 0.000 1.154 112 S CA -0.674 57.759 58.200 0.389 0.000 0.824 112 S CB 2.198 65.517 63.200 0.198 0.000 1.118 112 S HN 0.289 nan 8.310 nan 0.000 0.462 113 Y N -1.329 118.966 120.300 -0.008 0.000 2.677 113 Y HA 0.851 5.397 4.550 -0.006 0.000 0.334 113 Y C -0.863 174.981 175.900 -0.093 0.000 1.196 113 Y CA -0.404 57.642 58.100 -0.091 0.000 1.059 113 Y CB 0.802 39.127 38.460 -0.225 0.000 1.315 113 Y HN 1.380 nan 8.280 nan 0.000 0.455 114 S N 0.530 116.303 115.700 0.122 0.000 2.618 114 S HA 0.878 5.345 4.470 -0.004 0.000 0.277 114 S C -1.271 173.361 174.600 0.053 0.000 1.138 114 S CA -0.259 57.960 58.200 0.032 0.000 0.844 114 S CB 2.166 65.368 63.200 0.002 0.000 1.127 114 S HN 1.236 nan 8.310 nan 0.000 0.474 115 T N 0.133 114.703 114.554 0.027 0.000 2.843 115 T HA 0.747 5.094 4.350 -0.004 0.000 0.302 115 T C -1.663 173.039 174.700 0.004 0.000 1.232 115 T CA -0.230 61.869 62.100 -0.003 0.000 1.009 115 T CB 1.966 70.825 68.868 -0.015 0.000 1.254 115 T HN 0.852 nan 8.240 nan 0.000 0.504 116 T N 2.242 116.792 114.554 -0.007 0.000 3.032 116 T HA 0.436 4.783 4.350 -0.004 0.000 0.312 116 T C -1.173 173.527 174.700 0.000 0.000 1.078 116 T CA -0.657 61.449 62.100 0.010 0.000 1.028 116 T CB 1.469 70.353 68.868 0.026 0.000 1.091 116 T HN 0.502 nan 8.240 nan 0.000 0.457 117 R N 2.337 122.847 120.500 0.016 0.000 2.296 117 R HA 0.530 4.867 4.340 -0.004 0.000 0.323 117 R C 0.143 176.467 176.300 0.039 0.000 1.067 117 R CA 0.019 56.134 56.100 0.024 0.000 0.946 117 R CB 0.204 30.541 30.300 0.061 0.000 0.991 117 R HN 0.824 nan 8.270 nan 0.000 0.448 118 G N 1.512 110.352 108.800 0.066 0.000 2.735 118 G HA2 0.544 4.502 3.960 -0.004 0.000 0.301 118 G HA3 0.544 4.502 3.960 -0.004 0.000 0.301 118 G C -1.101 173.838 174.900 0.065 0.000 1.279 118 G CA -0.372 44.783 45.100 0.093 0.000 1.019 118 G HN 0.583 nan 8.290 nan 0.000 0.497 119 S N 0.000 115.729 115.700 0.048 0.000 2.498 119 S HA 0.000 4.467 4.470 -0.004 0.000 0.327 119 S CA 0.000 58.231 58.200 0.051 0.000 1.107 119 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517