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 1duy_1_E 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 0.000 176.318 176.300 0.029 0.000 1.140 0 M CA 0.000 55.310 55.300 0.017 0.000 0.988 0 M CB 0.000 32.618 32.600 0.031 0.000 1.302 1 I N 1.979 122.556 120.570 0.012 0.000 2.710 1 I HA 0.015 4.185 4.170 -0.001 0.000 0.286 1 I C -0.309 175.872 176.117 0.107 0.000 1.181 1 I CA 0.795 62.102 61.300 0.013 0.000 1.430 1 I CB 0.446 38.386 38.000 -0.099 0.000 1.367 1 I HN 0.515 nan 8.210 nan 0.000 0.577 2 Q N 6.935 126.811 119.800 0.128 0.000 2.263 2 Q HA 0.480 4.820 4.340 -0.001 0.000 0.266 2 Q C -1.284 174.837 176.000 0.202 0.000 1.002 2 Q CA -0.804 55.130 55.803 0.218 0.000 0.790 2 Q CB 2.659 31.502 28.738 0.175 0.000 1.272 2 Q HN 0.567 nan 8.270 nan 0.000 0.435 3 R N 1.016 121.676 120.500 0.266 0.000 2.599 3 R HA 0.502 4.841 4.340 -0.001 0.000 0.295 3 R C -0.667 175.719 176.300 0.143 0.000 0.963 3 R CA -0.701 55.508 56.100 0.181 0.000 0.883 3 R CB 1.942 32.340 30.300 0.162 0.000 1.171 3 R HN 0.414 nan 8.270 nan 0.000 0.450 4 T N 4.673 119.274 114.554 0.078 0.000 2.884 4 T HA 0.180 4.529 4.350 -0.001 0.000 0.298 4 T C -1.978 172.717 174.700 -0.007 0.000 0.998 4 T CA -1.058 61.040 62.100 -0.004 0.000 1.124 4 T CB 0.688 69.573 68.868 0.028 0.000 0.931 4 T HN 0.349 nan 8.240 nan 0.000 0.531 5 P HA 0.285 nan 4.420 nan 0.000 0.278 5 P C -0.612 176.707 177.300 0.031 0.000 1.238 5 P CA -0.582 62.534 63.100 0.025 0.000 0.794 5 P CB 0.972 32.577 31.700 -0.159 0.000 0.955 6 K N 2.157 122.600 120.400 0.072 0.000 2.130 6 K HA 0.568 4.888 4.320 -0.001 0.000 0.268 6 K C -0.159 176.479 176.600 0.063 0.000 0.983 6 K CA -0.676 55.647 56.287 0.060 0.000 0.893 6 K CB 0.842 33.383 32.500 0.067 0.000 1.066 6 K HN 0.439 nan 8.250 nan 0.000 0.450 7 I N 2.236 122.852 120.570 0.076 0.000 2.498 7 I HA 0.222 4.391 4.170 -0.001 0.000 0.290 7 I C -0.678 175.538 176.117 0.165 0.000 1.032 7 I CA -0.625 60.738 61.300 0.105 0.000 1.073 7 I CB 1.978 40.019 38.000 0.068 0.000 1.251 7 I HN 0.367 nan 8.210 nan 0.000 0.426 8 Q N 4.927 124.886 119.800 0.265 0.000 2.310 8 Q HA 0.566 4.906 4.340 -0.001 0.000 0.270 8 Q C -1.430 174.865 176.000 0.492 0.000 1.025 8 Q CA -0.647 55.367 55.803 0.350 0.000 0.772 8 Q CB 3.642 32.587 28.738 0.345 0.000 1.253 8 Q HN 0.503 nan 8.270 nan 0.000 0.450 9 V N 5.206 125.388 119.914 0.447 0.000 2.444 9 V HA 0.741 4.861 4.120 -0.001 0.000 0.294 9 V C -1.829 174.592 176.094 0.545 0.000 1.022 9 V CA -0.191 62.318 62.300 0.348 0.000 0.850 9 V CB 0.765 32.728 31.823 0.233 0.000 0.992 9 V HN 0.748 nan 8.190 nan 0.000 0.426 10 Y N 2.476 122.895 120.300 0.198 0.000 2.725 10 Y HA 0.816 5.365 4.550 -0.001 0.000 0.333 10 Y C -0.466 175.470 175.900 0.061 0.000 1.242 10 Y CA -0.851 57.428 58.100 0.298 0.000 1.059 10 Y CB 0.802 39.403 38.460 0.236 0.000 1.306 10 Y HN 0.657 nan 8.280 nan 0.000 0.454 11 S N 0.612 116.491 115.700 0.297 0.000 2.608 11 S HA 0.439 4.909 4.470 -0.001 0.000 0.291 11 S C 0.790 175.518 174.600 0.214 0.000 1.146 11 S CA -0.527 57.756 58.200 0.138 0.000 1.043 11 S CB 2.167 65.591 63.200 0.373 0.000 1.037 11 S HN 1.024 nan 8.310 nan 0.000 0.520 12 R N 0.904 121.472 120.500 0.112 0.000 2.083 12 R HA -0.084 4.255 4.340 -0.001 0.000 0.237 12 R C 0.148 176.360 176.300 -0.148 0.000 1.137 12 R CA 1.329 57.399 56.100 -0.050 0.000 0.951 12 R CB -0.206 29.989 30.300 -0.176 0.000 0.851 12 R HN 0.791 nan 8.270 nan 0.000 0.434 13 H N -0.454 118.718 119.070 0.170 0.000 2.573 13 H HA 0.329 4.884 4.556 -0.001 0.000 0.351 13 H C -2.324 173.105 175.328 0.168 0.000 1.163 13 H CA -2.673 53.457 56.048 0.137 0.000 1.205 13 H CB 1.411 31.235 29.762 0.103 0.000 1.605 13 H HN 0.047 nan 8.280 nan 0.000 0.525 14 P HA 0.002 nan 4.420 nan 0.000 0.264 14 P C -0.570 176.864 177.300 0.223 0.000 1.193 14 P CA 0.052 63.284 63.100 0.219 0.000 0.763 14 P CB 0.330 32.119 31.700 0.148 0.000 0.810 15 A N 3.968 126.954 122.820 0.277 0.000 2.488 15 A HA 0.152 4.471 4.320 -0.001 0.000 0.249 15 A C 0.148 177.816 177.584 0.141 0.000 1.083 15 A CA 0.184 52.376 52.037 0.259 0.000 0.768 15 A CB -0.197 19.102 19.000 0.497 0.000 1.017 15 A HN 0.537 nan 8.150 nan 0.000 0.496 16 E N 2.550 122.791 120.200 0.070 0.000 2.241 16 E HA 0.176 4.525 4.350 -0.001 0.000 0.263 16 E C -0.985 175.619 176.600 0.008 0.000 0.882 16 E CA -1.057 55.363 56.400 0.035 0.000 0.769 16 E CB 1.263 30.969 29.700 0.011 0.000 1.185 16 E HN 0.718 nan 8.360 nan 0.000 0.415 17 N N 1.040 119.755 118.700 0.024 0.000 2.353 17 N HA 0.007 4.747 4.740 -0.001 0.000 0.248 17 N C 1.136 176.637 175.510 -0.015 0.000 1.240 17 N CA 1.417 54.476 53.050 0.015 0.000 0.862 17 N CB 0.743 39.250 38.487 0.034 0.000 1.086 17 N HN 0.925 nan 8.380 nan 0.000 0.453 18 G N 0.596 109.376 108.800 -0.032 0.000 2.189 18 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.267 18 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.267 18 G C -0.149 174.711 174.900 -0.068 0.000 0.975 18 G CA 0.465 45.540 45.100 -0.042 0.000 0.644 18 G HN 0.578 nan 8.290 nan 0.000 0.537 19 K N 0.597 120.939 120.400 -0.096 0.000 2.259 19 K HA 0.578 4.898 4.320 -0.001 0.000 0.252 19 K C 0.221 176.721 176.600 -0.168 0.000 0.936 19 K CA -0.608 55.614 56.287 -0.108 0.000 0.810 19 K CB 1.791 34.242 32.500 -0.083 0.000 1.143 19 K HN 0.077 nan 8.250 nan 0.000 0.427 20 S N 2.018 117.633 115.700 -0.142 0.000 2.558 20 S HA 0.005 4.475 4.470 -0.001 0.000 0.287 20 S C 0.070 174.594 174.600 -0.126 0.000 1.321 20 S CA 0.229 58.337 58.200 -0.153 0.000 1.048 20 S CB -0.003 63.144 63.200 -0.088 0.000 0.844 20 S HN 0.604 nan 8.310 nan 0.000 0.512 21 N N 0.016 118.637 118.700 -0.132 0.000 3.387 21 N HA 0.471 5.211 4.740 -0.001 0.000 0.294 21 N C -2.136 173.510 175.510 0.227 0.000 1.519 21 N CA -0.508 52.615 53.050 0.121 0.000 0.875 21 N CB 0.645 39.095 38.487 -0.063 0.000 1.657 21 N HN 0.408 nan 8.380 nan 0.000 0.527 22 F N 0.899 121.034 119.950 0.308 0.000 2.561 22 F HA 0.483 5.010 4.527 -0.001 0.000 0.313 22 F C -0.338 175.439 175.800 -0.038 0.000 1.126 22 F CA -0.660 57.452 58.000 0.187 0.000 0.918 22 F CB 1.595 40.638 39.000 0.072 0.000 1.199 22 F HN 0.227 nan 8.300 nan 0.000 0.444 23 L N 5.401 126.415 121.223 -0.348 0.000 2.260 23 L HA 0.502 4.841 4.340 -0.001 0.000 0.289 23 L C -0.748 175.862 176.870 -0.433 0.000 1.057 23 L CA -0.100 54.188 54.840 -0.920 0.000 0.811 23 L CB 0.030 41.122 42.059 -1.611 0.000 1.184 23 L HN 0.443 nan 8.230 nan 0.000 0.429 24 N N 3.651 122.049 118.700 -0.503 0.000 2.430 24 N HA 0.458 5.198 4.740 -0.001 0.000 0.298 24 N C -1.358 173.932 175.510 -0.367 0.000 1.130 24 N CA -0.364 52.430 53.050 -0.427 0.000 0.894 24 N CB 1.901 39.925 38.487 -0.772 0.000 1.209 24 N HN 0.591 nan 8.380 nan 0.000 0.503 25 c N 2.823 121.401 118.600 -0.038 0.000 2.478 25 c HA 0.360 4.930 4.570 -0.001 0.000 0.334 25 c C -1.246 173.046 174.090 0.337 0.000 1.106 25 c CA -0.751 55.653 56.329 0.123 0.000 1.363 25 c CB -1.176 41.380 42.510 0.077 0.000 1.941 25 c HN 0.677 nan 8.230 nan 0.000 0.436 26 Y N 6.528 126.998 120.300 0.284 0.000 2.367 26 Y HA 0.572 5.122 4.550 -0.000 0.000 0.342 26 Y C 0.005 176.085 175.900 0.300 0.000 0.979 26 Y CA -0.510 57.792 58.100 0.338 0.000 1.161 26 Y CB 1.190 39.889 38.460 0.399 0.000 1.155 26 Y HN 0.662 nan 8.280 nan 0.000 0.503 27 V N 3.739 123.652 119.914 -0.002 0.000 2.459 27 V HA 0.937 5.057 4.120 -0.001 0.000 0.295 27 V C -0.509 175.583 176.094 -0.004 0.000 1.029 27 V CA -0.274 62.039 62.300 0.020 0.000 0.874 27 V CB 0.921 32.795 31.823 0.085 0.000 0.985 27 V HN 0.810 nan 8.190 nan 0.000 0.438 28 S N 2.002 117.720 115.700 0.029 0.000 2.685 28 S HA 0.851 5.320 4.470 -0.001 0.000 0.282 28 S C 0.788 175.480 174.600 0.152 0.000 1.159 28 S CA -0.169 58.054 58.200 0.040 0.000 0.833 28 S CB 1.127 64.216 63.200 -0.184 0.000 1.151 28 S HN 2.587 nan 8.310 nan 0.000 0.485 29 G N 0.385 109.221 108.800 0.059 0.000 2.233 29 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.270 29 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.270 29 G C -0.179 174.791 174.900 0.117 0.000 1.011 29 G CA 0.986 46.122 45.100 0.061 0.000 0.762 29 G HN 1.452 nan 8.290 nan 0.000 0.511 30 F N -1.513 118.509 119.950 0.121 0.000 2.450 30 F HA 0.918 5.444 4.527 -0.001 0.000 0.328 30 F C 0.139 176.156 175.800 0.361 0.000 1.068 30 F CA -1.674 56.382 58.000 0.093 0.000 1.007 30 F CB 1.513 40.423 39.000 -0.150 0.000 1.251 30 F HN 0.236 nan 8.300 nan 0.000 0.492 31 H N 0.611 119.999 119.070 0.530 0.000 3.139 31 H HA 0.247 4.803 4.556 -0.001 0.000 0.325 31 H C -3.114 172.517 175.328 0.505 0.000 1.146 31 H CA -1.266 55.097 56.048 0.524 0.000 1.351 31 H CB 2.690 32.616 29.762 0.273 0.000 2.005 31 H HN 0.504 nan 8.280 nan 0.000 0.517 32 P HA 0.004 nan 4.420 nan 0.000 0.280 32 P C 0.703 178.084 177.300 0.135 0.000 1.278 32 P CA 0.129 63.261 63.100 0.054 0.000 0.787 32 P CB 0.747 32.473 31.700 0.042 0.000 1.163 33 S N -2.126 113.426 115.700 -0.246 0.000 2.436 33 S HA -0.069 4.400 4.470 -0.001 0.000 0.228 33 S C 0.184 174.770 174.600 -0.024 0.000 1.014 33 S CA 0.269 58.268 58.200 -0.336 0.000 0.950 33 S CB -1.236 61.324 63.200 -1.067 0.000 0.784 33 S HN 0.396 nan 8.310 nan 0.000 0.504 34 D N 1.589 121.939 120.400 -0.083 0.000 2.472 34 D HA 0.489 5.129 4.640 -0.001 0.000 0.248 34 D C -0.468 175.774 176.300 -0.097 0.000 1.174 34 D CA 0.581 54.523 54.000 -0.097 0.000 0.883 34 D CB 0.411 41.139 40.800 -0.120 0.000 1.149 34 D HN 0.404 nan 8.370 nan 0.000 0.488 35 I N 0.735 121.232 120.570 -0.122 0.000 2.841 35 I HA 0.233 4.402 4.170 -0.001 0.000 0.298 35 I C -1.506 174.509 176.117 -0.170 0.000 1.304 35 I CA -0.761 60.428 61.300 -0.184 0.000 1.019 35 I CB 2.012 39.725 38.000 -0.479 0.000 1.282 35 I HN 0.215 nan 8.210 nan 0.000 0.432 36 E N 5.524 125.616 120.200 -0.180 0.000 2.165 36 E HA 0.633 4.983 4.350 -0.001 0.000 0.266 36 E C -1.822 174.615 176.600 -0.271 0.000 0.889 36 E CA -0.649 55.646 56.400 -0.175 0.000 0.756 36 E CB 2.059 31.685 29.700 -0.123 0.000 1.131 36 E HN 0.380 nan 8.360 nan 0.000 0.411 37 V N 4.567 124.236 119.914 -0.408 0.000 2.569 37 V HA 0.378 4.497 4.120 -0.001 0.000 0.301 37 V C -0.692 175.098 176.094 -0.507 0.000 1.044 37 V CA -0.932 60.996 62.300 -0.621 0.000 0.874 37 V CB 1.856 32.872 31.823 -1.346 0.000 1.002 37 V HN 0.676 nan 8.190 nan 0.000 0.424 38 D N 3.651 123.877 120.400 -0.290 0.000 2.527 38 D HA 0.657 5.297 4.640 -0.001 0.000 0.233 38 D C -0.849 175.384 176.300 -0.113 0.000 1.063 38 D CA -0.363 53.540 54.000 -0.162 0.000 0.880 38 D CB 3.091 43.833 40.800 -0.097 0.000 1.457 38 D HN 0.316 nan 8.370 nan 0.000 0.475 39 L N 1.646 122.833 121.223 -0.060 0.000 2.307 39 L HA 0.516 4.855 4.340 -0.001 0.000 0.284 39 L C -0.551 176.318 176.870 -0.001 0.000 1.023 39 L CA -0.705 54.116 54.840 -0.032 0.000 0.810 39 L CB 1.276 43.311 42.059 -0.041 0.000 1.231 39 L HN 0.108 nan 8.230 nan 0.000 0.423 40 L N 3.330 124.566 121.223 0.023 0.000 2.365 40 L HA 0.575 4.914 4.340 -0.001 0.000 0.273 40 L C -0.462 176.402 176.870 -0.010 0.000 1.000 40 L CA -0.720 54.125 54.840 0.008 0.000 0.819 40 L CB 1.999 44.053 42.059 -0.007 0.000 1.284 40 L HN 0.489 nan 8.230 nan 0.000 0.418 41 K N 3.142 123.485 120.400 -0.095 0.000 2.389 41 K HA 0.300 4.619 4.320 -0.001 0.000 0.261 41 K C -0.285 176.169 176.600 -0.245 0.000 1.014 41 K CA -0.399 55.682 56.287 -0.345 0.000 0.920 41 K CB 0.506 32.859 32.500 -0.245 0.000 1.149 41 K HN 0.684 nan 8.250 nan 0.000 0.444 42 N N 3.330 121.880 118.700 -0.249 0.000 2.725 42 N HA -0.217 4.522 4.740 -0.001 0.000 0.249 42 N C 0.555 176.020 175.510 -0.076 0.000 1.103 42 N CA 1.527 54.498 53.050 -0.131 0.000 0.707 42 N CB -1.197 37.220 38.487 -0.117 0.000 1.043 42 N HN 1.102 nan 8.380 nan 0.000 0.553 43 G N -0.401 108.361 108.800 -0.063 0.000 2.234 43 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.235 43 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.235 43 G C -0.198 174.682 174.900 -0.033 0.000 0.997 43 G CA 0.529 45.607 45.100 -0.036 0.000 0.623 43 G HN 0.644 nan 8.290 nan 0.000 0.514 44 E N 0.881 121.055 120.200 -0.042 0.000 2.200 44 E HA 0.537 4.887 4.350 -0.001 0.000 0.283 44 E C 0.698 177.284 176.600 -0.023 0.000 1.015 44 E CA -0.930 55.453 56.400 -0.029 0.000 0.819 44 E CB 0.455 30.138 29.700 -0.027 0.000 1.081 44 E HN 0.330 nan 8.360 nan 0.000 0.397 45 R N 4.768 125.257 120.500 -0.018 0.000 2.502 45 R HA 0.046 4.386 4.340 -0.001 0.000 0.292 45 R C -0.281 176.015 176.300 -0.006 0.000 0.998 45 R CA 0.038 56.129 56.100 -0.015 0.000 1.056 45 R CB 0.210 30.500 30.300 -0.017 0.000 0.939 45 R HN 0.572 nan 8.270 nan 0.000 0.411 46 I N 4.637 125.207 120.570 0.001 0.000 2.441 46 I HA -0.031 4.139 4.170 -0.001 0.000 0.287 46 I C 1.378 177.498 176.117 0.004 0.000 1.049 46 I CA 0.046 61.352 61.300 0.010 0.000 1.381 46 I CB 1.455 39.469 38.000 0.023 0.000 1.409 46 I HN 0.743 nan 8.210 nan 0.000 0.523 47 E N 3.443 123.645 120.200 0.004 0.000 2.015 47 E HA -0.164 4.186 4.350 -0.001 0.000 0.191 47 E C 0.745 177.343 176.600 -0.003 0.000 0.991 47 E CA 1.074 57.474 56.400 0.001 0.000 0.802 47 E CB 0.128 29.828 29.700 -0.000 0.000 0.759 47 E HN 0.231 nan 8.360 nan 0.000 0.447 48 K N 1.662 122.056 120.400 -0.010 0.000 2.155 48 K HA 0.118 4.437 4.320 -0.001 0.000 0.240 48 K C -1.493 175.080 176.600 -0.044 0.000 1.193 48 K CA -0.021 56.252 56.287 -0.024 0.000 1.104 48 K CB -0.101 32.386 32.500 -0.022 0.000 1.558 48 K HN -0.165 nan 8.250 nan 0.000 0.313 49 V N 3.811 123.700 119.914 -0.041 0.000 2.409 49 V HA 0.348 4.468 4.120 -0.001 0.000 0.291 49 V C 0.033 176.049 176.094 -0.130 0.000 1.020 49 V CA -0.833 61.429 62.300 -0.063 0.000 0.848 49 V CB 1.521 33.366 31.823 0.036 0.000 0.990 49 V HN 0.549 nan 8.190 nan 0.000 0.430 50 E N 3.250 123.214 120.200 -0.394 0.000 2.232 50 E HA 0.692 5.041 4.350 -0.001 0.000 0.264 50 E C -1.213 174.985 176.600 -0.669 0.000 0.973 50 E CA -0.740 55.326 56.400 -0.557 0.000 0.849 50 E CB 2.346 31.648 29.700 -0.663 0.000 1.198 50 E HN 0.960 nan 8.360 nan 0.000 0.407 51 H N -2.547 116.243 119.070 -0.467 0.000 2.961 51 H HA 0.364 4.920 4.556 -0.001 0.000 0.371 51 H C -0.710 174.543 175.328 -0.124 0.000 1.190 51 H CA -1.004 54.774 56.048 -0.450 0.000 1.138 51 H CB 0.742 29.841 29.762 -1.105 0.000 1.816 51 H HN 0.416 nan 8.280 nan 0.000 0.551 52 S N 0.872 116.682 115.700 0.183 0.000 2.596 52 S HA 0.091 4.561 4.470 -0.001 0.000 0.260 52 S C -0.235 174.485 174.600 0.199 0.000 1.336 52 S CA -0.645 57.661 58.200 0.176 0.000 0.993 52 S CB 0.374 63.692 63.200 0.197 0.000 0.923 52 S HN 0.684 nan 8.310 nan 0.000 0.567 53 D N 0.832 121.298 120.400 0.111 0.000 2.389 53 D HA 0.166 4.806 4.640 -0.001 0.000 0.247 53 D C 0.180 176.512 176.300 0.053 0.000 1.128 53 D CA -0.334 53.720 54.000 0.090 0.000 0.884 53 D CB 0.565 41.391 40.800 0.043 0.000 1.194 53 D HN 0.508 nan 8.370 nan 0.000 0.441 54 L N 2.171 123.425 121.223 0.051 0.000 2.601 54 L HA 0.002 4.341 4.340 -0.001 0.000 0.277 54 L C 0.166 177.028 176.870 -0.014 0.000 1.219 54 L CA 1.092 55.945 54.840 0.021 0.000 0.915 54 L CB 0.151 42.219 42.059 0.015 0.000 1.160 54 L HN 0.263 nan 8.230 nan 0.000 0.494 55 S N 3.795 119.391 115.700 -0.174 0.000 2.685 55 S HA 0.888 5.357 4.470 -0.001 0.000 0.282 55 S C -1.097 173.258 174.600 -0.409 0.000 1.159 55 S CA -0.506 57.459 58.200 -0.391 0.000 0.833 55 S CB 0.931 63.775 63.200 -0.593 0.000 1.151 55 S HN 0.546 nan 8.310 nan 0.000 0.485 56 F N -0.615 119.141 119.950 -0.323 0.000 2.643 56 F HA 0.832 5.358 4.527 -0.000 0.000 0.314 56 F C -0.105 175.716 175.800 0.034 0.000 1.096 56 F CA -0.940 56.918 58.000 -0.236 0.000 0.953 56 F CB 0.857 39.597 39.000 -0.434 0.000 1.345 56 F HN 0.392 nan 8.300 nan 0.000 0.468 57 S N 0.301 116.184 115.700 0.305 0.000 2.671 57 S HA 0.267 4.736 4.470 -0.001 0.000 0.272 57 S C 1.021 175.588 174.600 -0.055 0.000 1.174 57 S CA -0.716 57.567 58.200 0.139 0.000 1.004 57 S CB 1.289 64.537 63.200 0.081 0.000 1.077 57 S HN 0.783 nan 8.310 nan 0.000 0.553 58 K N 0.928 121.239 120.400 -0.148 0.000 2.147 58 K HA -0.135 4.184 4.320 -0.001 0.000 0.205 58 K C 0.987 177.295 176.600 -0.487 0.000 1.049 58 K CA 1.562 57.662 56.287 -0.312 0.000 0.936 58 K CB -0.130 32.249 32.500 -0.202 0.000 0.722 58 K HN 0.629 nan 8.250 nan 0.000 0.446 59 D N -1.791 118.443 120.400 -0.276 0.000 2.336 59 D HA -0.136 4.503 4.640 -0.001 0.000 0.229 59 D C -0.158 176.080 176.300 -0.104 0.000 1.061 59 D CA 0.171 54.058 54.000 -0.190 0.000 0.875 59 D CB -0.420 40.349 40.800 -0.051 0.000 0.904 59 D HN 0.445 nan 8.370 nan 0.000 0.525 60 W N 0.115 121.352 121.300 -0.105 0.000 1.440 60 W HA -0.287 4.373 4.660 -0.000 0.000 0.242 60 W C 0.525 176.777 176.519 -0.444 0.000 0.991 60 W CA 0.532 57.673 57.345 -0.340 0.000 0.407 60 W CB -2.334 26.890 29.460 -0.393 0.000 1.999 60 W HN 0.201 nan 8.180 nan 0.000 1.219 61 S N 1.149 116.800 115.700 -0.082 0.000 2.564 61 S HA 0.500 4.970 4.470 -0.001 0.000 0.278 61 S C -0.042 174.404 174.600 -0.256 0.000 1.333 61 S CA -0.514 57.614 58.200 -0.119 0.000 1.048 61 S CB 0.625 63.819 63.200 -0.011 0.000 0.900 61 S HN 0.070 nan 8.310 nan 0.000 0.505 62 F N 2.125 121.891 119.950 -0.307 0.000 2.378 62 F HA 0.549 5.076 4.527 -0.001 0.000 0.319 62 F C 0.312 175.749 175.800 -0.605 0.000 1.155 62 F CA -0.363 57.289 58.000 -0.579 0.000 1.157 62 F CB 0.630 39.014 39.000 -1.026 0.000 1.252 62 F HN 0.775 nan 8.300 nan 0.000 0.550 63 Y N -0.699 119.545 120.300 -0.093 0.000 2.558 63 Y HA 0.782 5.332 4.550 -0.000 0.000 0.333 63 Y C -2.172 173.851 175.900 0.205 0.000 1.125 63 Y CA -1.867 56.245 58.100 0.020 0.000 1.039 63 Y CB 0.884 39.323 38.460 -0.035 0.000 1.331 63 Y HN 0.468 nan 8.280 nan 0.000 0.456 64 L N 3.623 125.104 121.223 0.430 0.000 2.434 64 L HA 0.599 4.939 4.340 -0.001 0.000 0.260 64 L C -1.676 175.480 176.870 0.476 0.000 0.983 64 L CA -1.166 53.902 54.840 0.380 0.000 0.820 64 L CB 2.602 44.865 42.059 0.341 0.000 1.361 64 L HN 0.745 nan 8.230 nan 0.000 0.410 65 L N 1.890 123.367 121.223 0.423 0.000 2.319 65 L HA 0.527 4.867 4.340 -0.001 0.000 0.281 65 L C -1.484 175.598 176.870 0.354 0.000 1.005 65 L CA 0.035 55.165 54.840 0.483 0.000 0.828 65 L CB 0.892 43.196 42.059 0.408 0.000 1.227 65 L HN 0.272 nan 8.230 nan 0.000 0.415 66 Y N 5.635 126.124 120.300 0.314 0.000 2.330 66 Y HA 0.616 5.166 4.550 -0.001 0.000 0.336 66 Y C -0.632 175.393 175.900 0.208 0.000 1.036 66 Y CA -0.058 58.166 58.100 0.206 0.000 1.125 66 Y CB 1.387 39.903 38.460 0.093 0.000 1.194 66 Y HN 0.603 nan 8.280 nan 0.000 0.469 67 Y N -0.452 119.935 120.300 0.144 0.000 2.581 67 Y HA 0.778 5.328 4.550 -0.000 0.000 0.337 67 Y C -0.986 174.985 175.900 0.117 0.000 1.108 67 Y CA -1.261 56.892 58.100 0.089 0.000 1.033 67 Y CB 1.750 40.265 38.460 0.091 0.000 1.318 67 Y HN 0.494 nan 8.280 nan 0.000 0.459 68 T N 1.007 115.667 114.554 0.177 0.000 2.868 68 T HA 0.384 4.734 4.350 -0.001 0.000 0.306 68 T C -1.558 173.092 174.700 -0.083 0.000 1.224 68 T CA -0.740 61.385 62.100 0.041 0.000 1.012 68 T CB 1.526 70.356 68.868 -0.063 0.000 1.221 68 T HN 0.792 nan 8.240 nan 0.000 0.499 69 E N 2.012 122.037 120.200 -0.292 0.000 2.313 69 E HA 0.544 4.894 4.350 -0.001 0.000 0.276 69 E C -0.749 175.780 176.600 -0.120 0.000 1.031 69 E CA -0.323 55.738 56.400 -0.566 0.000 0.857 69 E CB 0.629 29.977 29.700 -0.586 0.000 1.040 69 E HN 0.428 nan 8.360 nan 0.000 0.408 70 F N -1.202 118.518 119.950 -0.383 0.000 2.713 70 F HA 0.508 5.035 4.527 -0.001 0.000 0.311 70 F C -1.269 174.401 175.800 -0.216 0.000 1.141 70 F CA -1.321 56.517 58.000 -0.270 0.000 0.939 70 F CB 1.184 39.946 39.000 -0.396 0.000 1.325 70 F HN 0.092 nan 8.300 nan 0.000 0.453 71 T N 4.264 118.549 114.554 -0.449 0.000 2.977 71 T HA 0.424 4.774 4.350 -0.001 0.000 0.346 71 T C -2.801 171.633 174.700 -0.443 0.000 1.140 71 T CA -1.064 60.742 62.100 -0.489 0.000 1.040 71 T CB 1.060 69.808 68.868 -0.199 0.000 1.046 71 T HN 0.499 nan 8.240 nan 0.000 0.494 72 P HA 0.191 nan 4.420 nan 0.000 0.268 72 P C -0.108 177.223 177.300 0.051 0.000 1.208 72 P CA -0.039 62.968 63.100 -0.156 0.000 0.777 72 P CB 0.702 32.383 31.700 -0.032 0.000 0.875 73 T N -2.705 111.969 114.554 0.200 0.000 2.831 73 T HA 0.252 4.601 4.350 -0.001 0.000 0.287 73 T C 1.033 175.827 174.700 0.157 0.000 1.070 73 T CA -0.623 61.557 62.100 0.133 0.000 1.010 73 T CB 1.701 70.637 68.868 0.113 0.000 1.264 73 T HN 0.454 nan 8.240 nan 0.000 0.532 74 E N 0.633 120.893 120.200 0.101 0.000 2.072 74 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 74 E C 1.821 178.476 176.600 0.092 0.000 0.985 74 E CA 1.389 57.840 56.400 0.085 0.000 0.801 74 E CB -0.089 29.642 29.700 0.052 0.000 0.750 74 E HN 0.723 nan 8.360 nan 0.000 0.452 75 K N -0.130 120.321 120.400 0.085 0.000 2.314 75 K HA 0.052 4.372 4.320 -0.001 0.000 0.198 75 K C 0.017 176.667 176.600 0.084 0.000 1.045 75 K CA 0.345 56.674 56.287 0.070 0.000 0.988 75 K CB 0.217 32.743 32.500 0.045 0.000 0.783 75 K HN -0.074 nan 8.250 nan 0.000 0.484 76 D N 2.968 123.445 120.400 0.128 0.000 2.390 76 D HA 0.066 4.706 4.640 -0.001 0.000 0.249 76 D C -0.550 175.840 176.300 0.150 0.000 1.144 76 D CA 0.347 54.402 54.000 0.092 0.000 0.880 76 D CB 0.998 41.874 40.800 0.126 0.000 1.182 76 D HN 0.243 nan 8.370 nan 0.000 0.451 77 E N 1.720 121.915 120.200 -0.008 0.000 2.179 77 E HA 0.378 4.728 4.350 -0.001 0.000 0.275 77 E C -0.752 175.805 176.600 -0.072 0.000 0.945 77 E CA -0.648 55.805 56.400 0.088 0.000 0.792 77 E CB 1.446 31.175 29.700 0.048 0.000 1.125 77 E HN 0.347 nan 8.360 nan 0.000 0.397 78 Y N 0.198 120.667 120.300 0.283 0.000 2.570 78 Y HA 0.704 5.253 4.550 -0.000 0.000 0.345 78 Y C 0.002 176.011 175.900 0.182 0.000 1.014 78 Y CA -0.737 57.472 58.100 0.182 0.000 1.063 78 Y CB 2.352 40.863 38.460 0.085 0.000 1.272 78 Y HN 0.641 nan 8.280 nan 0.000 0.477 79 A N 0.201 123.162 122.820 0.236 0.000 2.586 79 A HA 0.658 4.978 4.320 -0.001 0.000 0.290 79 A C -1.947 175.687 177.584 0.084 0.000 1.086 79 A CA -0.748 51.387 52.037 0.163 0.000 0.665 79 A CB 1.048 20.113 19.000 0.108 0.000 1.279 79 A HN 0.842 nan 8.150 nan 0.000 0.423 80 c N 0.657 119.294 118.600 0.061 0.000 2.417 80 c HA 0.875 5.445 4.570 -0.001 0.000 0.324 80 c C -0.068 174.015 174.090 -0.011 0.000 1.240 80 c CA -0.436 55.896 56.329 0.006 0.000 1.632 80 c CB 0.622 43.142 42.510 0.016 0.000 2.241 80 c HN 0.927 nan 8.230 nan 0.000 0.499 81 R N 4.656 125.124 120.500 -0.053 0.000 2.480 81 R HA 0.796 5.135 4.340 -0.001 0.000 0.306 81 R C -1.898 174.341 176.300 -0.101 0.000 0.958 81 R CA -0.350 55.716 56.100 -0.056 0.000 0.861 81 R CB 1.565 31.836 30.300 -0.048 0.000 1.171 81 R HN 0.636 nan 8.270 nan 0.000 0.445 82 V N 4.321 124.182 119.914 -0.088 0.000 2.604 82 V HA 0.458 4.578 4.120 -0.001 0.000 0.305 82 V C -0.683 175.361 176.094 -0.084 0.000 1.043 82 V CA -0.960 61.266 62.300 -0.122 0.000 0.888 82 V CB 2.145 33.887 31.823 -0.135 0.000 0.995 82 V HN 0.795 nan 8.190 nan 0.000 0.429 83 N N 2.847 121.492 118.700 -0.092 0.000 2.284 83 N HA 0.571 5.311 4.740 -0.001 0.000 0.300 83 N C -1.294 174.207 175.510 -0.016 0.000 1.047 83 N CA -0.440 52.580 53.050 -0.051 0.000 0.821 83 N CB 2.104 40.552 38.487 -0.064 0.000 1.337 83 N HN 0.892 nan 8.380 nan 0.000 0.482 84 H N 0.449 119.455 119.070 -0.107 0.000 3.024 84 H HA 0.064 4.620 4.556 -0.000 0.000 0.324 84 H C -0.074 175.226 175.328 -0.047 0.000 1.347 84 H CA -0.411 55.574 56.048 -0.106 0.000 1.182 84 H CB 1.560 31.235 29.762 -0.144 0.000 1.889 84 H HN 0.238 nan 8.280 nan 0.000 0.528 85 V N 3.108 122.715 119.914 -0.512 0.000 2.568 85 V HA -0.209 3.911 4.120 -0.001 0.000 0.253 85 V C 2.061 178.169 176.094 0.024 0.000 1.072 85 V CA 3.172 65.347 62.300 -0.208 0.000 1.084 85 V CB -0.669 31.011 31.823 -0.238 0.000 0.676 85 V HN 0.872 nan 8.190 nan 0.000 0.469 86 T N -2.120 112.605 114.554 0.285 0.000 3.113 86 T HA 0.160 4.510 4.350 -0.001 0.000 0.256 86 T C 0.515 175.299 174.700 0.140 0.000 1.131 86 T CA 0.203 62.446 62.100 0.238 0.000 1.074 86 T CB -0.416 68.623 68.868 0.284 0.000 0.944 86 T HN 0.385 nan 8.240 nan 0.000 0.516 87 L N 2.607 123.903 121.223 0.121 0.000 2.295 87 L HA 0.403 4.743 4.340 -0.001 0.000 0.281 87 L C 1.582 178.472 176.870 0.033 0.000 1.018 87 L CA -0.675 54.202 54.840 0.063 0.000 0.841 87 L CB 1.556 43.646 42.059 0.051 0.000 1.218 87 L HN 0.183 nan 8.230 nan 0.000 0.424 88 S N 1.837 117.553 115.700 0.026 0.000 2.440 88 S HA -0.106 4.364 4.470 -0.001 0.000 0.238 88 S C 0.604 175.208 174.600 0.007 0.000 1.010 88 S CA 0.772 58.981 58.200 0.014 0.000 0.972 88 S CB 0.065 63.273 63.200 0.014 0.000 0.774 88 S HN 0.744 nan 8.310 nan 0.000 0.501 89 Q N 0.607 120.411 119.800 0.008 0.000 2.418 89 Q HA 0.471 4.810 4.340 -0.001 0.000 0.282 89 Q C -2.984 173.015 176.000 -0.002 0.000 1.044 89 Q CA -2.455 53.348 55.803 0.001 0.000 0.813 89 Q CB 2.432 31.170 28.738 0.001 0.000 1.428 89 Q HN 0.110 nan 8.270 nan 0.000 0.402 90 P HA -0.024 nan 4.420 nan 0.000 0.265 90 P C -1.164 176.130 177.300 -0.011 0.000 1.193 90 P CA 0.012 63.102 63.100 -0.017 0.000 0.765 90 P CB 0.604 32.290 31.700 -0.024 0.000 0.823 91 K N 4.191 124.583 120.400 -0.014 0.000 2.234 91 K HA 0.407 4.727 4.320 -0.001 0.000 0.277 91 K C -0.621 175.976 176.600 -0.006 0.000 1.038 91 K CA -0.410 55.874 56.287 -0.006 0.000 0.888 91 K CB -0.101 32.396 32.500 -0.005 0.000 1.091 91 K HN 0.363 nan 8.250 nan 0.000 0.467 92 I N 4.913 125.487 120.570 0.006 0.000 2.378 92 I HA 0.336 4.506 4.170 -0.001 0.000 0.291 92 I C -0.797 175.341 176.117 0.035 0.000 0.992 92 I CA -1.354 59.955 61.300 0.015 0.000 1.154 92 I CB 1.897 39.906 38.000 0.015 0.000 1.315 92 I HN 0.233 nan 8.210 nan 0.000 0.448 93 V N 6.560 126.506 119.914 0.052 0.000 2.444 93 V HA 0.295 4.415 4.120 -0.001 0.000 0.294 93 V C 0.074 176.236 176.094 0.113 0.000 1.022 93 V CA -0.991 61.356 62.300 0.079 0.000 0.850 93 V CB 1.671 33.549 31.823 0.091 0.000 0.992 93 V HN 0.645 nan 8.190 nan 0.000 0.426 94 K N 3.099 123.566 120.400 0.112 0.000 2.326 94 K HA 0.156 4.476 4.320 -0.001 0.000 0.275 94 K C -0.500 176.232 176.600 0.219 0.000 1.018 94 K CA -0.421 55.955 56.287 0.149 0.000 0.962 94 K CB 1.184 33.742 32.500 0.097 0.000 0.953 94 K HN 0.676 nan 8.250 nan 0.000 0.475 95 W N 4.166 125.527 121.300 0.101 0.000 2.266 95 W HA 0.047 4.707 4.660 -0.001 0.000 0.317 95 W C -0.485 176.107 176.519 0.123 0.000 1.310 95 W CA -0.113 57.301 57.345 0.114 0.000 1.207 95 W CB 0.429 29.962 29.460 0.123 0.000 1.199 95 W HN 0.442 nan 8.180 nan 0.000 0.544 96 D N 5.933 126.063 120.400 -0.451 0.000 2.481 96 D HA 0.146 4.785 4.640 -0.001 0.000 0.246 96 D C 1.348 177.189 176.300 -0.765 0.000 1.109 96 D CA -0.545 53.148 54.000 -0.512 0.000 0.845 96 D CB 1.315 42.006 40.800 -0.182 0.000 1.160 96 D HN 0.691 nan 8.370 nan 0.000 0.534 97 R N 2.378 122.300 120.500 -0.963 0.000 2.249 97 R HA -0.134 4.206 4.340 -0.001 0.000 0.230 97 R C 0.167 176.388 176.300 -0.131 0.000 1.121 97 R CA 1.001 56.757 56.100 -0.574 0.000 0.997 97 R CB 0.001 30.052 30.300 -0.416 0.000 0.867 97 R HN 0.131 nan 8.270 nan 0.000 0.465 98 D N 0.232 120.554 120.400 -0.131 0.000 2.895 98 D HA 0.307 4.947 4.640 -0.001 0.000 0.258 98 D C -0.430 175.864 176.300 -0.010 0.000 1.311 98 D CA -0.122 53.858 54.000 -0.034 0.000 0.843 98 D CB 0.217 40.995 40.800 -0.037 0.000 1.055 98 D HN 0.185 nan 8.370 nan 0.000 0.486 99 M N 0.000 119.614 119.600 0.023 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.331 55.300 0.051 0.000 0.988 99 M CB 0.000 32.620 32.600 0.033 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411