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 1duz_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 0.000 176.303 176.300 0.005 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.004 0.000 0.988 0 M CB 0.000 32.605 32.600 0.008 0.000 1.302 1 I N 2.229 122.787 120.570 -0.020 0.000 2.775 1 I HA -0.030 3.297 4.170 -1.406 0.000 0.290 1 I C -0.222 175.936 176.117 0.068 0.000 1.203 1 I CA 0.875 62.164 61.300 -0.018 0.000 1.433 1 I CB 0.388 38.311 38.000 -0.128 0.000 1.354 1 I HN 0.537 nan 8.210 nan 0.000 0.579 2 Q N 6.845 126.707 119.800 0.104 0.000 2.263 2 Q HA 0.490 3.986 4.340 -1.406 0.000 0.266 2 Q C -1.271 174.850 176.000 0.202 0.000 1.002 2 Q CA -0.813 55.109 55.803 0.198 0.000 0.790 2 Q CB 2.558 31.390 28.738 0.157 0.000 1.272 2 Q HN 0.549 nan 8.270 nan 0.000 0.435 3 R N 1.030 121.699 120.500 0.281 0.000 2.562 3 R HA 0.520 4.016 4.340 -1.406 0.000 0.298 3 R C -0.608 175.821 176.300 0.216 0.000 0.961 3 R CA -0.699 55.527 56.100 0.211 0.000 0.881 3 R CB 1.866 32.280 30.300 0.190 0.000 1.159 3 R HN 0.416 nan 8.270 nan 0.000 0.450 4 T N 4.665 119.304 114.554 0.142 0.000 2.907 4 T HA 0.189 3.695 4.350 -1.406 0.000 0.298 4 T C -2.037 172.688 174.700 0.041 0.000 1.017 4 T CA -1.093 61.056 62.100 0.083 0.000 1.118 4 T CB 0.743 69.656 68.868 0.075 0.000 0.948 4 T HN 0.356 nan 8.240 nan 0.000 0.531 5 P HA 0.252 nan 4.420 nan 0.000 0.276 5 P C -0.549 176.758 177.300 0.011 0.000 1.230 5 P CA -0.516 62.572 63.100 -0.020 0.000 0.776 5 P CB 0.829 32.335 31.700 -0.324 0.000 0.888 6 K N 2.798 123.233 120.400 0.058 0.000 2.144 6 K HA 0.538 4.014 4.320 -1.406 0.000 0.270 6 K C 0.036 176.662 176.600 0.044 0.000 1.005 6 K CA -0.571 55.748 56.287 0.053 0.000 0.932 6 K CB 0.749 33.290 32.500 0.070 0.000 1.021 6 K HN 0.461 nan 8.250 nan 0.000 0.462 7 I N 2.131 122.740 120.570 0.065 0.000 2.533 7 I HA 0.218 3.544 4.170 -1.406 0.000 0.290 7 I C -0.710 175.502 176.117 0.159 0.000 1.056 7 I CA -0.716 60.637 61.300 0.088 0.000 1.057 7 I CB 2.105 40.135 38.000 0.049 0.000 1.240 7 I HN 0.419 nan 8.210 nan 0.000 0.423 8 Q N 4.569 124.525 119.800 0.260 0.000 2.347 8 Q HA 0.618 4.115 4.340 -1.406 0.000 0.271 8 Q C -1.448 174.819 176.000 0.444 0.000 1.064 8 Q CA -0.765 55.239 55.803 0.335 0.000 0.800 8 Q CB 3.801 32.754 28.738 0.357 0.000 1.304 8 Q HN 0.490 nan 8.270 nan 0.000 0.438 9 V N 4.104 124.263 119.914 0.409 0.000 2.487 9 V HA 0.791 4.067 4.120 -1.406 0.000 0.298 9 V C -1.887 174.491 176.094 0.472 0.000 1.028 9 V CA -0.175 62.299 62.300 0.291 0.000 0.860 9 V CB 0.879 32.813 31.823 0.185 0.000 0.991 9 V HN 0.777 nan 8.190 nan 0.000 0.427 10 Y N 2.268 122.648 120.300 0.133 0.000 2.750 10 Y HA 0.799 4.495 4.550 -1.422 0.000 0.335 10 Y C -0.490 175.436 175.900 0.043 0.000 1.252 10 Y CA -0.738 57.508 58.100 0.243 0.000 1.064 10 Y CB 0.725 39.310 38.460 0.209 0.000 1.321 10 Y HN 0.712 nan 8.280 nan 0.000 0.451 11 S N 0.582 116.486 115.700 0.341 0.000 2.565 11 S HA 0.426 4.052 4.470 -1.406 0.000 0.290 11 S C 0.802 175.545 174.600 0.239 0.000 1.150 11 S CA -0.483 57.832 58.200 0.192 0.000 1.058 11 S CB 2.112 65.557 63.200 0.408 0.000 1.032 11 S HN 1.029 nan 8.310 nan 0.000 0.510 12 R N 0.902 121.481 120.500 0.132 0.000 2.091 12 R HA -0.088 3.409 4.340 -1.406 0.000 0.238 12 R C 0.146 176.345 176.300 -0.168 0.000 1.136 12 R CA 1.350 57.435 56.100 -0.025 0.000 0.959 12 R CB -0.173 30.063 30.300 -0.106 0.000 0.856 12 R HN 0.788 nan 8.270 nan 0.000 0.437 13 H N -0.681 118.505 119.070 0.193 0.000 2.670 13 H HA 0.356 4.072 4.556 -1.401 0.000 0.361 13 H C -2.336 173.099 175.328 0.179 0.000 1.169 13 H CA -2.691 53.447 56.048 0.150 0.000 1.198 13 H CB 1.508 31.339 29.762 0.116 0.000 1.700 13 H HN 0.037 nan 8.280 nan 0.000 0.542 14 P HA 0.053 nan 4.420 nan 0.000 0.268 14 P C -0.645 176.789 177.300 0.223 0.000 1.204 14 P CA -0.118 63.112 63.100 0.216 0.000 0.768 14 P CB 0.418 32.205 31.700 0.144 0.000 0.842 15 A N 3.634 126.614 122.820 0.267 0.000 2.454 15 A HA 0.200 3.676 4.320 -1.406 0.000 0.260 15 A C 0.066 177.729 177.584 0.132 0.000 1.106 15 A CA 0.083 52.274 52.037 0.257 0.000 0.780 15 A CB -0.217 19.061 19.000 0.463 0.000 1.044 15 A HN 0.537 nan 8.150 nan 0.000 0.498 16 E N 2.669 122.910 120.200 0.069 0.000 2.241 16 E HA 0.178 3.684 4.350 -1.406 0.000 0.263 16 E C -1.091 175.511 176.600 0.002 0.000 0.882 16 E CA -1.109 55.311 56.400 0.033 0.000 0.769 16 E CB 1.310 31.019 29.700 0.015 0.000 1.185 16 E HN 0.680 nan 8.360 nan 0.000 0.415 17 N N 1.292 120.001 118.700 0.016 0.000 2.412 17 N HA 0.028 3.924 4.740 -1.406 0.000 0.258 17 N C 1.083 176.580 175.510 -0.021 0.000 1.236 17 N CA 1.439 54.492 53.050 0.005 0.000 0.882 17 N CB 0.937 39.440 38.487 0.026 0.000 1.066 17 N HN 0.955 nan 8.380 nan 0.000 0.465 18 G N 1.328 110.102 108.800 -0.044 0.000 2.199 18 G HA2 -0.276 2.840 3.960 -1.406 0.000 0.254 18 G HA3 -0.276 2.840 3.960 -1.406 0.000 0.254 18 G C -0.097 174.761 174.900 -0.071 0.000 0.982 18 G CA 0.017 45.088 45.100 -0.048 0.000 0.632 18 G HN 0.544 nan 8.290 nan 0.000 0.529 19 K N 1.514 121.860 120.400 -0.090 0.000 2.206 19 K HA 0.550 4.026 4.320 -1.406 0.000 0.264 19 K C 0.640 177.144 176.600 -0.161 0.000 0.967 19 K CA 0.084 56.311 56.287 -0.101 0.000 0.844 19 K CB 1.765 34.221 32.500 -0.073 0.000 1.099 19 K HN 0.422 nan 8.250 nan 0.000 0.441 20 S N 2.429 118.040 115.700 -0.148 0.000 2.579 20 S HA 0.184 3.810 4.470 -1.406 0.000 0.275 20 S C 0.142 174.651 174.600 -0.151 0.000 1.345 20 S CA -0.387 57.702 58.200 -0.184 0.000 1.031 20 S CB 0.785 63.901 63.200 -0.139 0.000 0.892 20 S HN 0.739 nan 8.310 nan 0.000 0.529 21 N N -0.510 118.088 118.700 -0.171 0.000 3.449 21 N HA 0.511 4.408 4.740 -1.406 0.000 0.312 21 N C -2.205 173.347 175.510 0.071 0.000 1.557 21 N CA -0.676 52.416 53.050 0.071 0.000 0.864 21 N CB 0.827 39.303 38.487 -0.018 0.000 1.799 21 N HN 0.592 nan 8.380 nan 0.000 0.554 22 F N 0.858 120.972 119.950 0.273 0.000 2.556 22 F HA 0.502 4.191 4.527 -1.396 0.000 0.314 22 F C -0.214 175.568 175.800 -0.030 0.000 1.106 22 F CA -0.709 57.387 58.000 0.159 0.000 0.911 22 F CB 1.644 40.669 39.000 0.043 0.000 1.190 22 F HN 0.230 nan 8.300 nan 0.000 0.448 23 L N 4.794 125.840 121.223 -0.296 0.000 2.264 23 L HA 0.534 4.030 4.340 -1.406 0.000 0.289 23 L C -0.875 175.754 176.870 -0.403 0.000 1.044 23 L CA -0.077 54.253 54.840 -0.850 0.000 0.807 23 L CB 0.171 41.243 42.059 -1.646 0.000 1.192 23 L HN 0.452 nan 8.230 nan 0.000 0.425 24 N N 3.589 121.996 118.700 -0.487 0.000 2.370 24 N HA 0.458 4.355 4.740 -1.406 0.000 0.303 24 N C -1.453 173.824 175.510 -0.388 0.000 1.103 24 N CA -0.359 52.428 53.050 -0.438 0.000 0.848 24 N CB 1.904 39.849 38.487 -0.903 0.000 1.235 24 N HN 0.636 nan 8.380 nan 0.000 0.496 25 c N 3.171 121.726 118.600 -0.075 0.000 2.407 25 c HA 0.415 4.142 4.570 -1.406 0.000 0.328 25 c C -1.089 173.183 174.090 0.303 0.000 1.137 25 c CA -0.755 55.626 56.329 0.087 0.000 1.390 25 c CB -1.273 41.273 42.510 0.061 0.000 1.989 25 c HN 0.663 nan 8.230 nan 0.000 0.432 26 Y N 6.327 126.773 120.300 0.245 0.000 2.326 26 Y HA 0.613 4.247 4.550 -1.526 0.000 0.337 26 Y C -0.115 175.951 175.900 0.278 0.000 1.023 26 Y CA -0.500 57.791 58.100 0.319 0.000 1.143 26 Y CB 1.340 40.039 38.460 0.399 0.000 1.183 26 Y HN 0.650 nan 8.280 nan 0.000 0.485 27 V N 3.480 123.376 119.914 -0.030 0.000 2.540 27 V HA 0.923 4.199 4.120 -1.406 0.000 0.302 27 V C -0.634 175.459 176.094 -0.001 0.000 1.035 27 V CA -0.403 61.876 62.300 -0.035 0.000 0.873 27 V CB 0.863 32.631 31.823 -0.092 0.000 0.992 27 V HN 0.852 nan 8.190 nan 0.000 0.428 28 S N 1.733 117.469 115.700 0.059 0.000 2.607 28 S HA 0.859 4.485 4.470 -1.406 0.000 0.273 28 S C 0.592 175.320 174.600 0.213 0.000 1.148 28 S CA -0.005 58.243 58.200 0.080 0.000 0.833 28 S CB 1.306 64.342 63.200 -0.272 0.000 1.130 28 S HN 2.644 nan 8.310 nan 0.000 0.470 29 G N 0.344 109.213 108.800 0.115 0.000 2.153 29 G HA2 -0.183 2.933 3.960 -1.406 0.000 0.252 29 G HA3 -0.183 2.933 3.960 -1.406 0.000 0.252 29 G C -0.249 174.740 174.900 0.148 0.000 0.994 29 G CA 0.630 45.791 45.100 0.103 0.000 0.698 29 G HN 1.657 nan 8.290 nan 0.000 0.521 30 F N -0.924 119.078 119.950 0.086 0.000 2.483 30 F HA 0.925 4.610 4.527 -1.403 0.000 0.329 30 F C 0.028 176.001 175.800 0.289 0.000 1.064 30 F CA -2.056 55.974 58.000 0.050 0.000 0.986 30 F CB 1.508 40.350 39.000 -0.264 0.000 1.218 30 F HN 0.193 nan 8.300 nan 0.000 0.484 31 H N 1.073 120.387 119.070 0.407 0.000 3.123 31 H HA 0.308 4.019 4.556 -1.408 0.000 0.346 31 H C -3.076 172.537 175.328 0.475 0.000 1.138 31 H CA -1.481 54.834 56.048 0.444 0.000 1.273 31 H CB 3.023 32.905 29.762 0.199 0.000 1.926 31 H HN 0.497 nan 8.280 nan 0.000 0.524 32 P HA 0.014 nan 4.420 nan 0.000 0.282 32 P C 0.611 178.021 177.300 0.183 0.000 1.286 32 P CA -0.050 63.164 63.100 0.190 0.000 0.777 32 P CB 0.820 32.605 31.700 0.142 0.000 1.184 33 S N -2.503 113.056 115.700 -0.235 0.000 2.527 33 S HA -0.009 3.617 4.470 -1.406 0.000 0.222 33 S C 0.089 174.675 174.600 -0.023 0.000 0.985 33 S CA -0.090 57.858 58.200 -0.420 0.000 0.921 33 S CB -1.088 61.303 63.200 -1.348 0.000 0.772 33 S HN 0.364 nan 8.310 nan 0.000 0.529 34 D N 1.622 122.016 120.400 -0.010 0.000 2.417 34 D HA 0.555 4.351 4.640 -1.406 0.000 0.250 34 D C -0.453 175.879 176.300 0.053 0.000 1.166 34 D CA 0.245 54.235 54.000 -0.017 0.000 0.881 34 D CB 0.707 41.472 40.800 -0.058 0.000 1.164 34 D HN 0.425 nan 8.370 nan 0.000 0.467 35 I N 0.312 120.877 120.570 -0.008 0.000 2.908 35 I HA 0.222 3.548 4.170 -1.406 0.000 0.300 35 I C -1.755 174.281 176.117 -0.135 0.000 1.385 35 I CA -0.771 60.486 61.300 -0.072 0.000 1.004 35 I CB 2.062 39.884 38.000 -0.295 0.000 1.309 35 I HN 0.290 nan 8.210 nan 0.000 0.449 36 E N 5.979 126.075 120.200 -0.173 0.000 2.155 36 E HA 0.601 4.108 4.350 -1.406 0.000 0.264 36 E C -1.976 174.427 176.600 -0.329 0.000 0.886 36 E CA -0.599 55.681 56.400 -0.200 0.000 0.752 36 E CB 1.802 31.422 29.700 -0.134 0.000 1.133 36 E HN 0.426 nan 8.360 nan 0.000 0.414 37 V N 5.005 124.603 119.914 -0.527 0.000 2.483 37 V HA 0.361 3.637 4.120 -1.406 0.000 0.297 37 V C -0.625 175.176 176.094 -0.488 0.000 1.027 37 V CA -0.857 61.025 62.300 -0.697 0.000 0.855 37 V CB 1.836 32.760 31.823 -1.498 0.000 0.995 37 V HN 0.725 nan 8.190 nan 0.000 0.424 38 D N 4.082 124.314 120.400 -0.279 0.000 2.457 38 D HA 0.598 4.394 4.640 -1.406 0.000 0.240 38 D C -0.685 175.547 176.300 -0.113 0.000 1.041 38 D CA -0.322 53.585 54.000 -0.155 0.000 0.861 38 D CB 2.900 43.639 40.800 -0.102 0.000 1.394 38 D HN 0.294 nan 8.370 nan 0.000 0.473 39 L N 1.601 122.783 121.223 -0.068 0.000 2.309 39 L HA 0.495 3.991 4.340 -1.406 0.000 0.282 39 L C -0.209 176.654 176.870 -0.012 0.000 1.036 39 L CA -0.747 54.065 54.840 -0.046 0.000 0.806 39 L CB 1.157 43.179 42.059 -0.062 0.000 1.220 39 L HN 0.112 nan 8.230 nan 0.000 0.429 40 L N 3.241 124.472 121.223 0.013 0.000 2.334 40 L HA 0.548 4.044 4.340 -1.406 0.000 0.276 40 L C -0.347 176.524 176.870 0.000 0.000 1.014 40 L CA -0.672 54.172 54.840 0.006 0.000 0.815 40 L CB 1.999 44.054 42.059 -0.007 0.000 1.268 40 L HN 0.534 nan 8.230 nan 0.000 0.428 41 K N 3.328 123.687 120.400 -0.069 0.000 2.394 41 K HA 0.293 3.769 4.320 -1.406 0.000 0.260 41 K C -0.287 176.185 176.600 -0.214 0.000 0.967 41 K CA -0.465 55.649 56.287 -0.288 0.000 0.855 41 K CB 0.721 33.129 32.500 -0.153 0.000 1.101 41 K HN 0.619 nan 8.250 nan 0.000 0.433 42 N N 3.387 121.935 118.700 -0.253 0.000 2.721 42 N HA -0.226 3.670 4.740 -1.406 0.000 0.249 42 N C 0.546 176.009 175.510 -0.077 0.000 1.072 42 N CA 1.568 54.536 53.050 -0.135 0.000 0.710 42 N CB -1.195 37.226 38.487 -0.111 0.000 0.993 42 N HN 1.124 nan 8.380 nan 0.000 0.547 43 G N -0.835 107.925 108.800 -0.066 0.000 2.217 43 G HA2 -0.336 2.780 3.960 -1.406 0.000 0.246 43 G HA3 -0.336 2.780 3.960 -1.406 0.000 0.246 43 G C -0.206 174.675 174.900 -0.031 0.000 0.990 43 G CA 0.628 45.706 45.100 -0.036 0.000 0.627 43 G HN 0.646 nan 8.290 nan 0.000 0.522 44 E N 0.466 120.644 120.200 -0.037 0.000 2.214 44 E HA 0.528 4.034 4.350 -1.406 0.000 0.274 44 E C 0.396 176.984 176.600 -0.020 0.000 0.977 44 E CA -0.990 55.394 56.400 -0.025 0.000 0.827 44 E CB 0.899 30.585 29.700 -0.023 0.000 1.130 44 E HN 0.324 nan 8.360 nan 0.000 0.394 45 R N 4.050 124.540 120.500 -0.017 0.000 2.484 45 R HA 0.111 3.608 4.340 -1.406 0.000 0.293 45 R C -0.214 176.083 176.300 -0.004 0.000 1.023 45 R CA -0.042 56.050 56.100 -0.015 0.000 1.037 45 R CB 0.212 30.501 30.300 -0.019 0.000 0.951 45 R HN 0.468 nan 8.270 nan 0.000 0.418 46 I N 4.845 125.416 120.570 0.002 0.000 2.416 46 I HA -0.008 3.318 4.170 -1.406 0.000 0.288 46 I C 1.113 177.233 176.117 0.005 0.000 1.051 46 I CA -0.150 61.158 61.300 0.014 0.000 1.375 46 I CB 1.530 39.545 38.000 0.026 0.000 1.407 46 I HN 0.708 nan 8.210 nan 0.000 0.516 47 E N 4.346 124.550 120.200 0.007 0.000 2.230 47 E HA -0.076 3.430 4.350 -1.406 0.000 0.192 47 E C 0.661 177.262 176.600 0.003 0.000 0.987 47 E CA 0.693 57.096 56.400 0.004 0.000 0.841 47 E CB 0.098 29.801 29.700 0.005 0.000 0.783 47 E HN 0.416 nan 8.360 nan 0.000 0.481 48 K N 1.613 122.014 120.400 0.002 0.000 2.244 48 K HA 0.262 3.739 4.320 -1.406 0.000 0.263 48 K C -1.235 175.353 176.600 -0.020 0.000 1.103 48 K CA -0.106 56.178 56.287 -0.006 0.000 0.966 48 K CB 0.353 32.853 32.500 0.000 0.000 1.429 48 K HN -0.242 nan 8.250 nan 0.000 0.434 49 V N 3.390 123.289 119.914 -0.026 0.000 2.588 49 V HA 0.335 3.612 4.120 -1.406 0.000 0.304 49 V C -0.422 175.597 176.094 -0.125 0.000 1.042 49 V CA -0.905 61.362 62.300 -0.056 0.000 0.877 49 V CB 1.855 33.688 31.823 0.017 0.000 0.996 49 V HN 0.712 nan 8.190 nan 0.000 0.425 50 E N 2.075 122.033 120.200 -0.403 0.000 2.281 50 E HA 0.766 4.272 4.350 -1.406 0.000 0.257 50 E C -1.291 174.859 176.600 -0.751 0.000 0.971 50 E CA -0.801 55.248 56.400 -0.585 0.000 0.839 50 E CB 2.101 31.357 29.700 -0.739 0.000 1.238 50 E HN 0.981 nan 8.360 nan 0.000 0.412 51 H N -2.485 116.254 119.070 -0.552 0.000 3.012 51 H HA 0.445 4.151 4.556 -1.417 0.000 0.367 51 H C -0.826 174.435 175.328 -0.112 0.000 1.211 51 H CA -1.053 54.695 56.048 -0.500 0.000 1.139 51 H CB 0.744 29.831 29.762 -1.124 0.000 1.838 51 H HN 0.428 nan 8.280 nan 0.000 0.550 52 S N 0.814 116.578 115.700 0.106 0.000 2.596 52 S HA 0.099 3.725 4.470 -1.406 0.000 0.260 52 S C -0.284 174.384 174.600 0.114 0.000 1.336 52 S CA -0.565 57.710 58.200 0.125 0.000 0.993 52 S CB 0.327 63.642 63.200 0.191 0.000 0.923 52 S HN 0.684 nan 8.310 nan 0.000 0.567 53 D N 0.851 121.293 120.400 0.071 0.000 2.304 53 D HA 0.221 4.017 4.640 -1.406 0.000 0.250 53 D C 0.096 176.426 176.300 0.051 0.000 1.107 53 D CA -0.406 53.632 54.000 0.063 0.000 0.885 53 D CB 0.733 41.549 40.800 0.027 0.000 1.192 53 D HN 0.490 nan 8.370 nan 0.000 0.436 54 L N 2.033 123.288 121.223 0.053 0.000 2.601 54 L HA 0.040 3.537 4.340 -1.406 0.000 0.277 54 L C 0.179 177.029 176.870 -0.033 0.000 1.219 54 L CA 1.101 55.947 54.840 0.011 0.000 0.915 54 L CB 0.211 42.271 42.059 0.002 0.000 1.160 54 L HN 0.276 nan 8.230 nan 0.000 0.494 55 S N 3.524 119.101 115.700 -0.206 0.000 2.720 55 S HA 0.887 4.513 4.470 -1.406 0.000 0.287 55 S C -1.206 173.169 174.600 -0.374 0.000 1.168 55 S CA -0.437 57.532 58.200 -0.385 0.000 0.832 55 S CB 0.933 63.777 63.200 -0.593 0.000 1.166 55 S HN 0.546 nan 8.310 nan 0.000 0.493 56 F N -0.700 119.056 119.950 -0.322 0.000 2.645 56 F HA 0.812 4.510 4.527 -1.382 0.000 0.310 56 F C -0.180 175.644 175.800 0.040 0.000 1.102 56 F CA -0.942 56.934 58.000 -0.206 0.000 0.952 56 F CB 0.804 39.613 39.000 -0.318 0.000 1.326 56 F HN 0.380 nan 8.300 nan 0.000 0.456 57 S N 0.412 116.299 115.700 0.311 0.000 2.686 57 S HA 0.259 3.885 4.470 -1.406 0.000 0.270 57 S C 1.006 175.617 174.600 0.018 0.000 1.194 57 S CA -0.692 57.614 58.200 0.177 0.000 0.990 57 S CB 1.279 64.561 63.200 0.138 0.000 1.029 57 S HN 0.778 nan 8.310 nan 0.000 0.560 58 K N 0.964 121.313 120.400 -0.086 0.000 2.152 58 K HA -0.145 3.332 4.320 -1.406 0.000 0.206 58 K C 0.906 177.259 176.600 -0.411 0.000 1.048 58 K CA 1.642 57.785 56.287 -0.241 0.000 0.933 58 K CB -0.164 32.239 32.500 -0.163 0.000 0.721 58 K HN 0.651 nan 8.250 nan 0.000 0.447 59 D N -2.128 118.139 120.400 -0.223 0.000 2.319 59 D HA -0.097 3.699 4.640 -1.406 0.000 0.230 59 D C -0.274 176.003 176.300 -0.038 0.000 1.094 59 D CA -0.003 53.898 54.000 -0.165 0.000 0.856 59 D CB -0.511 40.269 40.800 -0.033 0.000 0.915 59 D HN 0.445 nan 8.370 nan 0.000 0.517 60 W N -0.234 121.024 121.300 -0.070 0.000 1.440 60 W HA -0.295 3.525 4.660 -1.401 0.000 0.242 60 W C 0.491 176.771 176.519 -0.397 0.000 0.991 60 W CA 0.463 57.640 57.345 -0.281 0.000 0.407 60 W CB -2.323 26.927 29.460 -0.349 0.000 1.999 60 W HN 0.212 nan 8.180 nan 0.000 1.219 61 S N 0.980 116.659 115.700 -0.035 0.000 2.576 61 S HA 0.556 4.182 4.470 -1.406 0.000 0.276 61 S C -0.146 174.292 174.600 -0.270 0.000 1.339 61 S CA -0.513 57.608 58.200 -0.132 0.000 1.039 61 S CB 0.731 63.934 63.200 0.004 0.000 0.902 61 S HN 0.070 nan 8.310 nan 0.000 0.516 62 F N 1.850 121.590 119.950 -0.350 0.000 2.370 62 F HA 0.574 4.243 4.527 -1.429 0.000 0.324 62 F C 0.218 175.673 175.800 -0.575 0.000 1.116 62 F CA -0.610 57.047 58.000 -0.571 0.000 1.123 62 F CB 0.799 39.191 39.000 -1.013 0.000 1.238 62 F HN 0.751 nan 8.300 nan 0.000 0.536 63 Y N -0.529 119.761 120.300 -0.018 0.000 2.544 63 Y HA 0.831 5.451 4.550 0.117 0.000 0.342 63 Y C -2.023 174.025 175.900 0.248 0.000 1.062 63 Y CA -1.925 56.219 58.100 0.073 0.000 1.023 63 Y CB 1.141 39.638 38.460 0.060 0.000 1.308 63 Y HN 0.465 nan 8.280 nan 0.000 0.457 64 L N 3.629 125.145 121.223 0.487 0.000 2.445 64 L HA 0.513 4.009 4.340 -1.406 0.000 0.262 64 L C -1.665 175.502 176.870 0.495 0.000 0.974 64 L CA -1.041 54.050 54.840 0.419 0.000 0.822 64 L CB 2.551 44.824 42.059 0.357 0.000 1.339 64 L HN 0.731 nan 8.230 nan 0.000 0.409 65 L N 2.571 124.057 121.223 0.439 0.000 2.287 65 L HA 0.536 4.032 4.340 -1.406 0.000 0.287 65 L C -1.267 175.779 176.870 0.294 0.000 1.022 65 L CA 0.046 55.172 54.840 0.477 0.000 0.814 65 L CB 0.922 43.201 42.059 0.367 0.000 1.217 65 L HN 0.264 nan 8.230 nan 0.000 0.420 66 Y N 5.351 125.826 120.300 0.291 0.000 2.361 66 Y HA 0.631 4.339 4.550 -1.403 0.000 0.332 66 Y C -0.648 175.347 175.900 0.159 0.000 1.101 66 Y CA -0.031 58.159 58.100 0.149 0.000 1.137 66 Y CB 1.460 39.951 38.460 0.051 0.000 1.207 66 Y HN 0.591 nan 8.280 nan 0.000 0.463 67 Y N -1.114 119.259 120.300 0.121 0.000 2.604 67 Y HA 0.671 4.374 4.550 -1.412 0.000 0.331 67 Y C -1.113 174.850 175.900 0.106 0.000 1.158 67 Y CA -1.229 56.906 58.100 0.058 0.000 1.056 67 Y CB 1.549 40.028 38.460 0.031 0.000 1.330 67 Y HN 0.509 nan 8.280 nan 0.000 0.457 68 T N 1.298 115.986 114.554 0.223 0.000 2.933 68 T HA 0.367 3.873 4.350 -1.406 0.000 0.305 68 T C -1.339 173.382 174.700 0.035 0.000 1.092 68 T CA -0.674 61.497 62.100 0.118 0.000 1.008 68 T CB 1.321 70.166 68.868 -0.038 0.000 1.102 68 T HN 0.787 nan 8.240 nan 0.000 0.469 69 E N 2.580 122.678 120.200 -0.169 0.000 2.413 69 E HA 0.471 3.978 4.350 -1.406 0.000 0.263 69 E C -0.551 175.999 176.600 -0.084 0.000 1.015 69 E CA 0.040 56.148 56.400 -0.486 0.000 0.916 69 E CB 0.395 29.786 29.700 -0.515 0.000 0.947 69 E HN 0.446 nan 8.360 nan 0.000 0.440 70 F N -1.461 118.268 119.950 -0.368 0.000 2.713 70 F HA 0.477 4.161 4.527 -1.405 0.000 0.311 70 F C -1.285 174.391 175.800 -0.207 0.000 1.141 70 F CA -1.338 56.504 58.000 -0.264 0.000 0.939 70 F CB 1.061 39.833 39.000 -0.380 0.000 1.325 70 F HN 0.094 nan 8.300 nan 0.000 0.453 71 T N 4.173 118.467 114.554 -0.434 0.000 2.864 71 T HA 0.495 4.002 4.350 -1.406 0.000 0.310 71 T C -2.786 171.624 174.700 -0.484 0.000 1.040 71 T CA -1.100 60.698 62.100 -0.503 0.000 0.977 71 T CB 1.272 70.014 68.868 -0.209 0.000 0.976 71 T HN 0.489 nan 8.240 nan 0.000 0.459 72 P HA 0.267 nan 4.420 nan 0.000 0.272 72 P C -0.104 177.221 177.300 0.042 0.000 1.223 72 P CA -0.204 62.789 63.100 -0.178 0.000 0.784 72 P CB 0.665 32.349 31.700 -0.028 0.000 0.923 73 T N -3.019 111.648 114.554 0.187 0.000 2.883 73 T HA 0.255 3.761 4.350 -1.406 0.000 0.284 73 T C 1.027 175.814 174.700 0.145 0.000 1.041 73 T CA -0.640 61.537 62.100 0.127 0.000 1.007 73 T CB 1.544 70.478 68.868 0.110 0.000 1.220 73 T HN 0.455 nan 8.240 nan 0.000 0.552 74 E N 0.326 120.580 120.200 0.090 0.000 2.150 74 E HA -0.143 3.363 4.350 -1.406 0.000 0.193 74 E C 1.788 178.438 176.600 0.084 0.000 0.985 74 E CA 1.279 57.723 56.400 0.074 0.000 0.814 74 E CB -0.017 29.709 29.700 0.045 0.000 0.752 74 E HN 0.715 nan 8.360 nan 0.000 0.466 75 K N -0.272 120.179 120.400 0.084 0.000 2.354 75 K HA 0.069 3.545 4.320 -1.406 0.000 0.194 75 K C -0.093 176.555 176.600 0.079 0.000 1.045 75 K CA -0.053 56.276 56.287 0.070 0.000 1.026 75 K CB 0.338 32.864 32.500 0.043 0.000 0.866 75 K HN -0.117 nan 8.250 nan 0.000 0.530 76 D N 2.983 123.455 120.400 0.120 0.000 2.389 76 D HA 0.065 3.862 4.640 -1.406 0.000 0.247 76 D C -0.603 175.751 176.300 0.090 0.000 1.128 76 D CA 0.373 54.403 54.000 0.049 0.000 0.884 76 D CB 1.162 42.012 40.800 0.084 0.000 1.194 76 D HN 0.230 nan 8.370 nan 0.000 0.441 77 E N 1.541 121.688 120.200 -0.089 0.000 2.175 77 E HA 0.341 3.847 4.350 -1.406 0.000 0.278 77 E C -0.777 175.715 176.600 -0.179 0.000 0.969 77 E CA -0.591 55.819 56.400 0.016 0.000 0.796 77 E CB 1.303 31.007 29.700 0.008 0.000 1.104 77 E HN 0.345 nan 8.360 nan 0.000 0.395 78 Y N 0.432 120.910 120.300 0.297 0.000 2.562 78 Y HA 0.714 4.421 4.550 -1.405 0.000 0.343 78 Y C 0.090 176.089 175.900 0.165 0.000 1.025 78 Y CA -0.770 57.428 58.100 0.162 0.000 1.082 78 Y CB 2.251 40.706 38.460 -0.009 0.000 1.264 78 Y HN 0.613 nan 8.280 nan 0.000 0.478 79 A N 0.155 123.106 122.820 0.218 0.000 2.599 79 A HA 0.669 4.145 4.320 -1.406 0.000 0.290 79 A C -1.937 175.683 177.584 0.059 0.000 1.101 79 A CA -0.746 51.376 52.037 0.141 0.000 0.674 79 A CB 1.095 20.153 19.000 0.097 0.000 1.277 79 A HN 0.841 nan 8.150 nan 0.000 0.419 80 c N 0.620 119.244 118.600 0.040 0.000 2.408 80 c HA 0.873 4.599 4.570 -1.406 0.000 0.321 80 c C -0.139 173.934 174.090 -0.028 0.000 1.245 80 c CA -0.433 55.889 56.329 -0.013 0.000 1.523 80 c CB 0.621 43.130 42.510 -0.002 0.000 2.178 80 c HN 0.898 nan 8.230 nan 0.000 0.488 81 R N 4.776 125.236 120.500 -0.068 0.000 2.476 81 R HA 0.762 4.258 4.340 -1.406 0.000 0.305 81 R C -1.815 174.414 176.300 -0.119 0.000 0.965 81 R CA -0.319 55.740 56.100 -0.069 0.000 0.867 81 R CB 1.483 31.750 30.300 -0.055 0.000 1.176 81 R HN 0.652 nan 8.270 nan 0.000 0.447 82 V N 4.208 124.056 119.914 -0.111 0.000 2.680 82 V HA 0.497 3.773 4.120 -1.406 0.000 0.309 82 V C -0.493 175.538 176.094 -0.106 0.000 1.052 82 V CA -0.972 61.237 62.300 -0.150 0.000 0.908 82 V CB 2.072 33.800 31.823 -0.159 0.000 1.001 82 V HN 0.772 nan 8.190 nan 0.000 0.431 83 N N 2.213 120.845 118.700 -0.113 0.000 2.238 83 N HA 0.551 4.447 4.740 -1.406 0.000 0.302 83 N C -1.380 174.118 175.510 -0.020 0.000 1.072 83 N CA -0.456 52.557 53.050 -0.061 0.000 0.792 83 N CB 2.343 40.788 38.487 -0.070 0.000 1.425 83 N HN 0.927 nan 8.380 nan 0.000 0.478 84 H N -0.000 119.006 119.070 -0.106 0.000 3.042 84 H HA 0.075 3.790 4.556 -1.401 0.000 0.346 84 H C 0.772 176.076 175.328 -0.040 0.000 1.294 84 H CA -0.454 55.537 56.048 -0.095 0.000 1.141 84 H CB 1.704 31.393 29.762 -0.121 0.000 1.872 84 H HN 0.242 nan 8.280 nan 0.000 0.541 85 V N 0.916 120.492 119.914 -0.563 0.000 2.568 85 V HA -0.191 3.085 4.120 -1.406 0.000 0.253 85 V C 1.823 177.875 176.094 -0.069 0.000 1.072 85 V CA 2.451 64.586 62.300 -0.276 0.000 1.084 85 V CB -1.552 30.105 31.823 -0.277 0.000 0.676 85 V HN 0.790 nan 8.190 nan 0.000 0.469 86 T N -1.753 112.858 114.554 0.094 0.000 3.160 86 T HA 0.295 3.801 4.350 -1.406 0.000 0.257 86 T C 0.460 175.222 174.700 0.104 0.000 1.147 86 T CA 0.236 62.433 62.100 0.161 0.000 1.064 86 T CB -0.631 68.408 68.868 0.285 0.000 0.949 86 T HN 0.489 nan 8.240 nan 0.000 0.526 87 L N 2.002 123.270 121.223 0.076 0.000 2.333 87 L HA 0.413 3.909 4.340 -1.406 0.000 0.280 87 L C 1.424 178.304 176.870 0.017 0.000 1.004 87 L CA -0.784 54.082 54.840 0.044 0.000 0.820 87 L CB 1.982 44.064 42.059 0.038 0.000 1.247 87 L HN 0.122 nan 8.230 nan 0.000 0.416 88 S N 1.517 117.225 115.700 0.014 0.000 2.402 88 S HA -0.021 3.605 4.470 -1.406 0.000 0.229 88 S C 0.585 175.184 174.600 -0.002 0.000 1.021 88 S CA 0.512 58.715 58.200 0.004 0.000 0.974 88 S CB 0.012 63.216 63.200 0.007 0.000 0.800 88 S HN 0.722 nan 8.310 nan 0.000 0.484 89 Q N 0.742 120.541 119.800 -0.001 0.000 2.456 89 Q HA 0.473 3.970 4.340 -1.406 0.000 0.284 89 Q C -3.015 172.979 176.000 -0.010 0.000 1.061 89 Q CA -2.602 53.197 55.803 -0.007 0.000 0.799 89 Q CB 2.353 31.088 28.738 -0.005 0.000 1.445 89 Q HN 0.137 nan 8.270 nan 0.000 0.411 90 P HA -0.001 nan 4.420 nan 0.000 0.268 90 P C -1.021 176.267 177.300 -0.019 0.000 1.205 90 P CA -0.076 63.009 63.100 -0.026 0.000 0.771 90 P CB 0.667 32.346 31.700 -0.035 0.000 0.858 91 K N 3.216 123.602 120.400 -0.023 0.000 2.185 91 K HA 0.467 3.943 4.320 -1.406 0.000 0.269 91 K C -0.754 175.837 176.600 -0.013 0.000 0.987 91 K CA -0.525 55.755 56.287 -0.012 0.000 0.865 91 K CB 0.155 32.648 32.500 -0.010 0.000 1.090 91 K HN 0.363 nan 8.250 nan 0.000 0.450 92 I N 5.075 125.645 120.570 0.001 0.000 2.389 92 I HA 0.302 3.629 4.170 -1.406 0.000 0.288 92 I C -0.865 175.270 176.117 0.030 0.000 0.999 92 I CA -1.302 60.004 61.300 0.009 0.000 1.129 92 I CB 1.875 39.880 38.000 0.008 0.000 1.288 92 I HN 0.238 nan 8.210 nan 0.000 0.444 93 V N 6.672 126.613 119.914 0.045 0.000 2.384 93 V HA 0.346 3.623 4.120 -1.406 0.000 0.287 93 V C 0.187 176.347 176.094 0.110 0.000 1.020 93 V CA -0.968 61.378 62.300 0.075 0.000 0.850 93 V CB 1.416 33.292 31.823 0.089 0.000 0.987 93 V HN 0.631 nan 8.190 nan 0.000 0.436 94 K N 2.849 123.322 120.400 0.121 0.000 2.154 94 K HA 0.244 3.720 4.320 -1.406 0.000 0.264 94 K C -0.647 176.111 176.600 0.264 0.000 1.008 94 K CA -0.534 55.855 56.287 0.170 0.000 0.937 94 K CB 1.436 34.011 32.500 0.125 0.000 1.002 94 K HN 0.702 nan 8.250 nan 0.000 0.469 95 W N 3.619 124.982 121.300 0.104 0.000 2.311 95 W HA 0.067 3.883 4.660 -1.407 0.000 0.310 95 W C -0.584 176.012 176.519 0.128 0.000 1.274 95 W CA -0.221 57.197 57.345 0.122 0.000 1.215 95 W CB 0.485 30.030 29.460 0.142 0.000 1.227 95 W HN 0.430 nan 8.180 nan 0.000 0.523 96 D N 5.613 125.847 120.400 -0.277 0.000 2.453 96 D HA 0.207 4.003 4.640 -1.406 0.000 0.238 96 D C 1.106 176.998 176.300 -0.680 0.000 1.088 96 D CA -0.403 53.354 54.000 -0.405 0.000 0.854 96 D CB 0.875 41.594 40.800 -0.135 0.000 1.076 96 D HN 0.617 nan 8.370 nan 0.000 0.533 97 R N 2.132 122.030 120.500 -1.003 0.000 2.372 97 R HA -0.195 3.301 4.340 -1.406 0.000 0.254 97 R C 0.001 176.176 176.300 -0.207 0.000 1.202 97 R CA 1.348 57.033 56.100 -0.690 0.000 1.042 97 R CB 0.002 30.024 30.300 -0.463 0.000 0.863 97 R HN 0.399 nan 8.270 nan 0.000 0.488 98 D N -0.819 119.475 120.400 -0.177 0.000 2.388 98 D HA 0.164 3.960 4.640 -1.406 0.000 0.221 98 D C 0.071 176.368 176.300 -0.004 0.000 1.133 98 D CA 0.435 54.399 54.000 -0.059 0.000 0.831 98 D CB 0.416 41.179 40.800 -0.061 0.000 0.962 98 D HN 0.102 nan 8.370 nan 0.000 0.502 99 M N 0.000 119.623 119.600 0.039 0.000 2.572 99 M HA 0.000 3.636 4.480 -1.406 0.000 0.227 99 M CA 0.000 55.340 55.300 0.066 0.000 0.988 99 M CB 0.000 32.636 32.600 0.060 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411