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 1gzp_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 0.000 176.308 176.300 0.013 0.000 1.140 0 M CA 0.000 55.301 55.300 0.001 0.000 0.988 0 M CB 0.000 32.615 32.600 0.026 0.000 1.302 1 I N 1.066 121.629 120.570 -0.011 0.000 2.970 1 I HA 0.587 4.756 4.170 -0.001 0.000 0.310 1 I C -0.604 175.580 176.117 0.113 0.000 1.010 1 I CA -0.485 60.825 61.300 0.016 0.000 1.228 1 I CB 1.402 39.377 38.000 -0.041 0.000 1.433 1 I HN 0.697 nan 8.210 nan 0.000 0.573 2 Q N 2.834 122.712 119.800 0.130 0.000 2.275 2 Q HA 0.517 4.856 4.340 -0.001 0.000 0.266 2 Q C -1.447 174.680 176.000 0.212 0.000 1.002 2 Q CA -0.628 55.299 55.803 0.207 0.000 0.761 2 Q CB 2.444 31.273 28.738 0.152 0.000 1.255 2 Q HN 0.600 nan 8.270 nan 0.000 0.446 3 R N 0.961 121.636 120.500 0.292 0.000 2.562 3 R HA 0.494 4.833 4.340 -0.001 0.000 0.298 3 R C -0.553 175.872 176.300 0.208 0.000 0.961 3 R CA -0.613 55.621 56.100 0.223 0.000 0.881 3 R CB 1.879 32.310 30.300 0.218 0.000 1.159 3 R HN 0.347 nan 8.270 nan 0.000 0.450 4 T N 5.082 119.714 114.554 0.130 0.000 2.884 4 T HA 0.197 4.547 4.350 -0.001 0.000 0.298 4 T C -2.053 172.656 174.700 0.015 0.000 0.998 4 T CA -1.016 61.115 62.100 0.052 0.000 1.124 4 T CB 0.778 69.682 68.868 0.059 0.000 0.931 4 T HN 0.366 nan 8.240 nan 0.000 0.531 5 P HA 0.196 nan 4.420 nan 0.000 0.275 5 P C -0.597 176.709 177.300 0.010 0.000 1.227 5 P CA -0.480 62.600 63.100 -0.033 0.000 0.781 5 P CB 0.771 32.272 31.700 -0.330 0.000 0.906 6 K N 3.367 123.810 120.400 0.071 0.000 2.234 6 K HA 0.378 4.697 4.320 -0.001 0.000 0.282 6 K C -0.581 176.061 176.600 0.070 0.000 1.039 6 K CA -0.583 55.747 56.287 0.071 0.000 0.928 6 K CB 0.155 32.711 32.500 0.093 0.000 1.039 6 K HN 0.417 nan 8.250 nan 0.000 0.470 7 I N 4.354 124.967 120.570 0.073 0.000 2.382 7 I HA 0.172 4.341 4.170 -0.001 0.000 0.286 7 I C -0.752 175.459 176.117 0.156 0.000 1.002 7 I CA -0.624 60.731 61.300 0.092 0.000 1.135 7 I CB 1.836 39.861 38.000 0.042 0.000 1.288 7 I HN 0.508 nan 8.210 nan 0.000 0.448 8 Q N 5.106 125.056 119.800 0.250 0.000 2.333 8 Q HA 0.574 4.913 4.340 -0.001 0.000 0.268 8 Q C -1.134 175.125 176.000 0.431 0.000 1.007 8 Q CA -0.523 55.474 55.803 0.323 0.000 0.810 8 Q CB 2.768 31.706 28.738 0.332 0.000 1.264 8 Q HN 0.440 nan 8.270 nan 0.000 0.452 9 V N 4.305 124.441 119.914 0.370 0.000 2.398 9 V HA 0.644 4.764 4.120 -0.001 0.000 0.286 9 V C -0.958 175.428 176.094 0.488 0.000 1.026 9 V CA -0.740 61.747 62.300 0.311 0.000 0.868 9 V CB 0.180 32.152 31.823 0.247 0.000 0.982 9 V HN 0.718 nan 8.190 nan 0.000 0.443 10 Y N 1.536 121.933 120.300 0.161 0.000 2.592 10 Y HA 0.762 5.312 4.550 -0.001 0.000 0.334 10 Y C -0.311 175.619 175.900 0.049 0.000 1.136 10 Y CA -1.377 56.850 58.100 0.212 0.000 1.042 10 Y CB 1.022 39.569 38.460 0.145 0.000 1.325 10 Y HN 0.562 nan 8.280 nan 0.000 0.457 11 S N 1.778 117.640 115.700 0.270 0.000 2.578 11 S HA 0.437 4.906 4.470 -0.001 0.000 0.283 11 S C 0.788 175.492 174.600 0.173 0.000 1.195 11 S CA -0.712 57.556 58.200 0.114 0.000 1.050 11 S CB 2.180 65.582 63.200 0.338 0.000 1.012 11 S HN 1.012 nan 8.310 nan 0.000 0.511 12 R N 0.704 121.235 120.500 0.051 0.000 2.075 12 R HA -0.041 4.299 4.340 -0.001 0.000 0.232 12 R C 0.013 176.150 176.300 -0.272 0.000 1.126 12 R CA 1.159 57.175 56.100 -0.141 0.000 0.963 12 R CB -0.098 30.011 30.300 -0.319 0.000 0.858 12 R HN 0.770 nan 8.270 nan 0.000 0.435 13 H N -0.331 118.852 119.070 0.189 0.000 2.731 13 H HA 0.353 4.908 4.556 -0.001 0.000 0.368 13 H C -2.337 173.100 175.328 0.183 0.000 1.168 13 H CA -2.737 53.404 56.048 0.154 0.000 1.181 13 H CB 1.502 31.343 29.762 0.132 0.000 1.743 13 H HN 0.117 nan 8.280 nan 0.000 0.547 14 P HA 0.075 nan 4.420 nan 0.000 0.268 14 P C -0.476 176.955 177.300 0.218 0.000 1.204 14 P CA -0.324 62.909 63.100 0.220 0.000 0.768 14 P CB 0.483 32.273 31.700 0.150 0.000 0.842 15 A N 3.113 126.083 122.820 0.249 0.000 2.496 15 A HA 0.062 4.381 4.320 -0.001 0.000 0.278 15 A C 0.471 178.132 177.584 0.128 0.000 1.137 15 A CA 0.188 52.369 52.037 0.241 0.000 0.805 15 A CB -0.718 18.470 19.000 0.313 0.000 1.077 15 A HN 0.616 nan 8.150 nan 0.000 0.513 16 E N 3.802 124.054 120.200 0.086 0.000 2.235 16 E HA 0.110 4.460 4.350 -0.001 0.000 0.252 16 E C -0.713 175.901 176.600 0.023 0.000 0.886 16 E CA -0.648 55.779 56.400 0.046 0.000 0.767 16 E CB 0.472 30.191 29.700 0.031 0.000 1.205 16 E HN 0.804 nan 8.360 nan 0.000 0.421 17 N N 2.865 121.583 118.700 0.030 0.000 2.301 17 N HA -0.072 4.667 4.740 -0.001 0.000 0.267 17 N C 0.821 176.331 175.510 -0.001 0.000 1.304 17 N CA 1.503 54.566 53.050 0.022 0.000 0.851 17 N CB 0.903 39.410 38.487 0.033 0.000 1.070 17 N HN 0.932 nan 8.380 nan 0.000 0.483 18 G N 1.703 110.490 108.800 -0.021 0.000 2.258 18 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.233 18 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.233 18 G C 0.218 175.086 174.900 -0.054 0.000 1.006 18 G CA 0.004 45.086 45.100 -0.030 0.000 0.620 18 G HN 0.591 nan 8.290 nan 0.000 0.511 19 K N 1.428 121.790 120.400 -0.062 0.000 2.144 19 K HA 0.580 4.899 4.320 -0.001 0.000 0.270 19 K C 0.560 177.084 176.600 -0.127 0.000 1.005 19 K CA 0.180 56.425 56.287 -0.070 0.000 0.932 19 K CB 0.957 33.431 32.500 -0.043 0.000 1.021 19 K HN 0.151 nan 8.250 nan 0.000 0.462 20 S N 2.261 117.897 115.700 -0.108 0.000 2.572 20 S HA 0.145 4.614 4.470 -0.001 0.000 0.279 20 S C -0.406 174.138 174.600 -0.093 0.000 1.341 20 S CA -0.323 57.792 58.200 -0.141 0.000 1.043 20 S CB 0.286 63.433 63.200 -0.088 0.000 0.887 20 S HN 0.748 nan 8.310 nan 0.000 0.516 21 N N 1.271 119.886 118.700 -0.142 0.000 3.277 21 N HA 0.439 5.179 4.740 -0.001 0.000 0.278 21 N C -2.144 173.473 175.510 0.178 0.000 1.544 21 N CA -0.551 52.565 53.050 0.110 0.000 0.869 21 N CB 0.846 39.315 38.487 -0.029 0.000 1.584 21 N HN 0.536 nan 8.380 nan 0.000 0.564 22 F N 1.110 121.227 119.950 0.279 0.000 2.477 22 F HA 0.476 5.003 4.527 -0.000 0.000 0.335 22 F C -0.052 175.694 175.800 -0.090 0.000 1.130 22 F CA -0.798 57.292 58.000 0.149 0.000 0.948 22 F CB 1.613 40.637 39.000 0.040 0.000 1.154 22 F HN 0.227 nan 8.300 nan 0.000 0.439 23 L N 5.478 126.468 121.223 -0.389 0.000 2.289 23 L HA 0.499 4.838 4.340 -0.001 0.000 0.285 23 L C -0.775 175.805 176.870 -0.483 0.000 1.049 23 L CA -0.075 54.222 54.840 -0.905 0.000 0.804 23 L CB 0.532 41.561 42.059 -1.717 0.000 1.195 23 L HN 0.509 nan 8.230 nan 0.000 0.428 24 N N 3.632 121.988 118.700 -0.573 0.000 2.240 24 N HA 0.435 5.174 4.740 -0.001 0.000 0.302 24 N C -1.733 173.506 175.510 -0.453 0.000 1.106 24 N CA -0.445 52.290 53.050 -0.524 0.000 0.778 24 N CB 2.130 40.043 38.487 -0.957 0.000 1.431 24 N HN 0.575 nan 8.380 nan 0.000 0.479 25 c N 2.955 121.490 118.600 -0.108 0.000 2.442 25 c HA 0.400 4.969 4.570 -0.001 0.000 0.335 25 c C -1.170 173.100 174.090 0.300 0.000 1.134 25 c CA -0.667 55.707 56.329 0.075 0.000 1.344 25 c CB -1.015 41.518 42.510 0.039 0.000 1.956 25 c HN 0.738 nan 8.230 nan 0.000 0.438 26 Y N 6.598 127.054 120.300 0.261 0.000 2.369 26 Y HA 0.567 5.116 4.550 -0.001 0.000 0.337 26 Y C -0.024 176.041 175.900 0.274 0.000 0.961 26 Y CA -0.589 57.708 58.100 0.328 0.000 1.186 26 Y CB 1.244 39.950 38.460 0.410 0.000 1.139 26 Y HN 0.659 nan 8.280 nan 0.000 0.494 27 V N 3.877 123.786 119.914 -0.008 0.000 2.370 27 V HA 0.858 4.977 4.120 -0.001 0.000 0.279 27 V C -0.356 175.747 176.094 0.016 0.000 1.029 27 V CA -0.267 62.027 62.300 -0.009 0.000 0.870 27 V CB 0.410 32.202 31.823 -0.051 0.000 0.984 27 V HN 0.780 nan 8.190 nan 0.000 0.451 28 S N 2.211 117.939 115.700 0.047 0.000 2.697 28 S HA 0.880 5.349 4.470 -0.001 0.000 0.289 28 S C 0.722 175.463 174.600 0.235 0.000 1.149 28 S CA -0.203 58.053 58.200 0.094 0.000 0.850 28 S CB 1.309 64.428 63.200 -0.134 0.000 1.151 28 S HN 2.506 nan 8.310 nan 0.000 0.491 29 G N 0.321 109.208 108.800 0.146 0.000 2.179 29 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.257 29 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.257 29 G C -0.254 174.772 174.900 0.212 0.000 1.010 29 G CA 0.686 45.868 45.100 0.138 0.000 0.736 29 G HN 1.476 nan 8.290 nan 0.000 0.513 30 F N -1.151 118.865 119.950 0.110 0.000 2.483 30 F HA 0.909 5.436 4.527 -0.000 0.000 0.329 30 F C 0.076 176.086 175.800 0.351 0.000 1.064 30 F CA -2.133 55.918 58.000 0.084 0.000 0.986 30 F CB 1.471 40.330 39.000 -0.236 0.000 1.218 30 F HN 0.178 nan 8.300 nan 0.000 0.484 31 H N 0.743 120.115 119.070 0.503 0.000 3.137 31 H HA 0.350 4.906 4.556 -0.001 0.000 0.336 31 H C -3.117 172.505 175.328 0.490 0.000 1.055 31 H CA -1.593 54.758 56.048 0.505 0.000 1.349 31 H CB 2.878 32.811 29.762 0.285 0.000 1.939 31 H HN 0.405 nan 8.280 nan 0.000 0.487 32 P HA 0.055 nan 4.420 nan 0.000 0.277 32 P C 0.805 178.130 177.300 0.042 0.000 1.276 32 P CA 0.087 63.215 63.100 0.047 0.000 0.788 32 P CB 0.875 32.597 31.700 0.036 0.000 1.114 33 S N -1.532 113.852 115.700 -0.526 0.000 2.368 33 S HA -0.130 4.340 4.470 -0.001 0.000 0.224 33 S C 0.141 174.720 174.600 -0.036 0.000 1.029 33 S CA 0.872 58.683 58.200 -0.649 0.000 0.988 33 S CB -1.531 60.988 63.200 -1.135 0.000 0.838 33 S HN 0.401 nan 8.310 nan 0.000 0.462 34 D N 1.862 122.217 120.400 -0.074 0.000 2.660 34 D HA 0.346 4.985 4.640 -0.001 0.000 0.253 34 D C -0.461 175.838 176.300 -0.003 0.000 1.256 34 D CA 0.855 54.829 54.000 -0.045 0.000 0.914 34 D CB -0.180 40.572 40.800 -0.081 0.000 1.137 34 D HN 0.481 nan 8.370 nan 0.000 0.542 35 I N 1.148 121.708 120.570 -0.017 0.000 2.841 35 I HA 0.311 4.480 4.170 -0.001 0.000 0.298 35 I C -1.588 174.462 176.117 -0.111 0.000 1.304 35 I CA -0.954 60.297 61.300 -0.081 0.000 1.019 35 I CB 2.133 39.979 38.000 -0.256 0.000 1.282 35 I HN 0.082 nan 8.210 nan 0.000 0.432 36 E N 6.057 126.165 120.200 -0.154 0.000 2.185 36 E HA 0.608 4.957 4.350 -0.001 0.000 0.261 36 E C -2.106 174.332 176.600 -0.270 0.000 0.879 36 E CA -0.452 55.847 56.400 -0.169 0.000 0.756 36 E CB 1.786 31.416 29.700 -0.116 0.000 1.152 36 E HN 0.317 nan 8.360 nan 0.000 0.416 37 V N 4.519 124.178 119.914 -0.426 0.000 2.656 37 V HA 0.557 4.676 4.120 -0.001 0.000 0.307 37 V C -0.709 175.088 176.094 -0.495 0.000 1.051 37 V CA -0.832 61.101 62.300 -0.613 0.000 0.893 37 V CB 2.086 33.209 31.823 -1.165 0.000 0.999 37 V HN 0.739 nan 8.190 nan 0.000 0.426 38 D N 3.036 123.250 120.400 -0.309 0.000 2.601 38 D HA 0.576 5.216 4.640 -0.001 0.000 0.230 38 D C -1.009 175.219 176.300 -0.120 0.000 1.106 38 D CA -0.347 53.556 54.000 -0.162 0.000 0.873 38 D CB 2.933 43.672 40.800 -0.100 0.000 1.515 38 D HN 0.287 nan 8.370 nan 0.000 0.468 39 L N 1.963 123.152 121.223 -0.057 0.000 2.287 39 L HA 0.449 4.788 4.340 -0.001 0.000 0.287 39 L C -0.265 176.605 176.870 0.000 0.000 1.022 39 L CA -0.632 54.188 54.840 -0.034 0.000 0.814 39 L CB 1.126 43.162 42.059 -0.039 0.000 1.217 39 L HN 0.122 nan 8.230 nan 0.000 0.420 40 L N 3.675 124.910 121.223 0.021 0.000 2.344 40 L HA 0.540 4.879 4.340 -0.001 0.000 0.272 40 L C -0.095 176.805 176.870 0.050 0.000 1.035 40 L CA -0.684 54.171 54.840 0.025 0.000 0.807 40 L CB 1.606 43.669 42.059 0.006 0.000 1.237 40 L HN 0.515 nan 8.230 nan 0.000 0.442 41 K N 2.716 123.101 120.400 -0.025 0.000 2.616 41 K HA 0.236 4.556 4.320 -0.001 0.000 0.241 41 K C -0.495 176.008 176.600 -0.162 0.000 0.961 41 K CA -0.431 55.751 56.287 -0.175 0.000 0.942 41 K CB 0.485 32.938 32.500 -0.080 0.000 1.153 41 K HN 0.690 nan 8.250 nan 0.000 0.452 42 N N 2.897 121.480 118.700 -0.195 0.000 2.714 42 N HA -0.228 4.511 4.740 -0.001 0.000 0.250 42 N C 0.518 175.992 175.510 -0.060 0.000 1.117 42 N CA 1.499 54.480 53.050 -0.115 0.000 0.719 42 N CB -1.051 37.369 38.487 -0.112 0.000 1.081 42 N HN 1.076 nan 8.380 nan 0.000 0.557 43 G N -0.878 107.895 108.800 -0.045 0.000 2.238 43 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.217 43 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.217 43 G C -0.227 174.659 174.900 -0.024 0.000 0.996 43 G CA 0.302 45.386 45.100 -0.026 0.000 0.632 43 G HN 0.470 nan 8.290 nan 0.000 0.503 44 E N 0.841 121.024 120.200 -0.028 0.000 2.183 44 E HA 0.524 4.873 4.350 -0.001 0.000 0.271 44 E C 0.554 177.146 176.600 -0.013 0.000 0.919 44 E CA -1.001 55.387 56.400 -0.020 0.000 0.781 44 E CB 0.928 30.617 29.700 -0.019 0.000 1.140 44 E HN 0.577 nan 8.360 nan 0.000 0.402 45 R N 2.606 123.100 120.500 -0.011 0.000 2.623 45 R HA 0.193 4.533 4.340 -0.001 0.000 0.271 45 R C -0.318 175.984 176.300 0.004 0.000 1.043 45 R CA -0.086 56.010 56.100 -0.007 0.000 1.083 45 R CB 0.130 30.422 30.300 -0.015 0.000 0.974 45 R HN 0.382 nan 8.270 nan 0.000 0.436 46 I N 2.223 122.800 120.570 0.012 0.000 2.428 46 I HA 0.023 4.192 4.170 -0.001 0.000 0.289 46 I C 1.209 177.332 176.117 0.010 0.000 1.019 46 I CA -0.284 61.028 61.300 0.020 0.000 1.351 46 I CB 1.497 39.516 38.000 0.031 0.000 1.412 46 I HN 0.785 nan 8.210 nan 0.000 0.513 47 E N 3.646 123.851 120.200 0.009 0.000 2.008 47 E HA -0.078 4.272 4.350 -0.001 0.000 0.191 47 E C 0.224 176.824 176.600 -0.000 0.000 0.986 47 E CA 1.509 57.912 56.400 0.005 0.000 0.807 47 E CB 0.173 29.876 29.700 0.004 0.000 0.766 47 E HN 0.265 nan 8.360 nan 0.000 0.450 48 K N 0.139 120.533 120.400 -0.009 0.000 2.183 48 K HA 0.279 4.598 4.320 -0.001 0.000 0.272 48 K C -1.448 175.121 176.600 -0.051 0.000 1.113 48 K CA -0.116 56.156 56.287 -0.026 0.000 0.949 48 K CB 1.071 33.555 32.500 -0.026 0.000 1.365 48 K HN -0.113 nan 8.250 nan 0.000 0.420 49 V N 2.965 122.849 119.914 -0.050 0.000 2.483 49 V HA 0.282 4.402 4.120 -0.001 0.000 0.297 49 V C -0.268 175.739 176.094 -0.144 0.000 1.027 49 V CA -1.020 61.229 62.300 -0.085 0.000 0.855 49 V CB 1.716 33.556 31.823 0.027 0.000 0.995 49 V HN 0.557 nan 8.190 nan 0.000 0.424 50 E N 4.046 123.995 120.200 -0.419 0.000 2.283 50 E HA 0.608 4.957 4.350 -0.001 0.000 0.271 50 E C -0.468 175.798 176.600 -0.555 0.000 1.031 50 E CA -0.512 55.572 56.400 -0.526 0.000 0.868 50 E CB 1.001 30.269 29.700 -0.720 0.000 1.094 50 E HN 0.875 nan 8.360 nan 0.000 0.401 51 H N -1.462 117.327 119.070 -0.469 0.000 2.930 51 H HA 0.432 4.987 4.556 -0.001 0.000 0.371 51 H C -0.830 174.384 175.328 -0.190 0.000 1.169 51 H CA -1.088 54.652 56.048 -0.513 0.000 1.157 51 H CB 0.741 29.771 29.762 -1.219 0.000 1.789 51 H HN 0.508 nan 8.280 nan 0.000 0.547 52 S N 2.005 117.704 115.700 -0.001 0.000 2.584 52 S HA 0.048 4.518 4.470 -0.001 0.000 0.270 52 S C -0.054 174.542 174.600 -0.007 0.000 1.346 52 S CA -0.512 57.703 58.200 0.026 0.000 1.018 52 S CB 0.603 63.876 63.200 0.122 0.000 0.899 52 S HN 0.594 nan 8.310 nan 0.000 0.542 53 D N 0.394 120.779 120.400 -0.025 0.000 2.360 53 D HA 0.222 4.861 4.640 -0.001 0.000 0.242 53 D C 0.198 176.497 176.300 -0.001 0.000 1.184 53 D CA -0.462 53.531 54.000 -0.012 0.000 0.930 53 D CB 0.190 40.973 40.800 -0.028 0.000 1.161 53 D HN 0.505 nan 8.370 nan 0.000 0.447 54 L N 0.997 122.233 121.223 0.021 0.000 2.490 54 L HA 0.167 4.506 4.340 -0.001 0.000 0.274 54 L C 0.107 176.932 176.870 -0.075 0.000 1.201 54 L CA 1.010 55.861 54.840 0.018 0.000 0.869 54 L CB 0.348 42.446 42.059 0.065 0.000 1.123 54 L HN 0.228 nan 8.230 nan 0.000 0.484 55 S N 3.741 119.314 115.700 -0.212 0.000 2.618 55 S HA 0.854 5.323 4.470 -0.001 0.000 0.277 55 S C -1.205 173.151 174.600 -0.407 0.000 1.138 55 S CA -0.575 57.324 58.200 -0.502 0.000 0.844 55 S CB 0.910 63.569 63.200 -0.901 0.000 1.127 55 S HN 0.517 nan 8.310 nan 0.000 0.474 56 F N 0.478 120.281 119.950 -0.245 0.000 2.613 56 F HA 0.794 5.320 4.527 -0.001 0.000 0.310 56 F C 0.018 175.893 175.800 0.125 0.000 1.085 56 F CA -0.940 56.997 58.000 -0.104 0.000 0.945 56 F CB 0.939 39.750 39.000 -0.316 0.000 1.298 56 F HN 0.525 nan 8.300 nan 0.000 0.455 57 S N 1.040 116.983 115.700 0.406 0.000 2.671 57 S HA 0.347 4.817 4.470 -0.001 0.000 0.272 57 S C 0.979 175.595 174.600 0.026 0.000 1.174 57 S CA -0.710 57.608 58.200 0.198 0.000 1.004 57 S CB 1.000 64.261 63.200 0.102 0.000 1.077 57 S HN 0.724 nan 8.310 nan 0.000 0.553 58 K N 1.460 121.798 120.400 -0.105 0.000 2.044 58 K HA -0.149 4.171 4.320 -0.001 0.000 0.210 58 K C 1.441 177.758 176.600 -0.472 0.000 1.049 58 K CA 1.958 58.076 56.287 -0.282 0.000 0.927 58 K CB -0.958 31.429 32.500 -0.189 0.000 0.713 58 K HN 0.895 nan 8.250 nan 0.000 0.443 59 D N -1.649 118.603 120.400 -0.247 0.000 2.358 59 D HA -0.158 4.481 4.640 -0.001 0.000 0.241 59 D C -0.031 176.246 176.300 -0.040 0.000 1.094 59 D CA 0.150 54.056 54.000 -0.157 0.000 0.907 59 D CB -0.445 40.333 40.800 -0.036 0.000 0.893 59 D HN 0.325 nan 8.370 nan 0.000 0.528 60 W N 0.584 121.821 121.300 -0.105 0.000 2.062 60 W HA -0.279 4.380 4.660 -0.001 0.000 0.257 60 W C 0.546 176.810 176.519 -0.425 0.000 1.024 60 W CA 0.495 57.645 57.345 -0.326 0.000 0.471 60 W CB -2.561 26.673 29.460 -0.376 0.000 2.039 60 W HN 0.201 nan 8.180 nan 0.000 1.321 61 S N 0.591 116.262 115.700 -0.048 0.000 2.565 61 S HA 0.604 5.073 4.470 -0.001 0.000 0.276 61 S C -0.148 174.310 174.600 -0.236 0.000 1.326 61 S CA -0.709 57.431 58.200 -0.101 0.000 1.045 61 S CB 0.745 63.962 63.200 0.028 0.000 0.918 61 S HN 0.079 nan 8.310 nan 0.000 0.505 62 F N 2.054 121.822 119.950 -0.304 0.000 2.382 62 F HA 0.520 5.047 4.527 -0.001 0.000 0.331 62 F C 0.271 175.680 175.800 -0.651 0.000 1.121 62 F CA -0.579 57.073 58.000 -0.581 0.000 1.183 62 F CB 0.619 38.998 39.000 -1.036 0.000 1.207 62 F HN 0.762 nan 8.300 nan 0.000 0.555 63 Y N 0.164 120.384 120.300 -0.133 0.000 2.534 63 Y HA 0.856 5.405 4.550 -0.001 0.000 0.345 63 Y C -2.046 173.947 175.900 0.155 0.000 1.031 63 Y CA -1.825 56.254 58.100 -0.035 0.000 1.022 63 Y CB 1.273 39.684 38.460 -0.082 0.000 1.292 63 Y HN 0.517 nan 8.280 nan 0.000 0.459 64 L N 3.684 125.117 121.223 0.350 0.000 2.506 64 L HA 0.544 4.883 4.340 -0.001 0.000 0.257 64 L C -1.794 175.375 176.870 0.499 0.000 0.964 64 L CA -1.041 54.038 54.840 0.399 0.000 0.836 64 L CB 2.677 45.026 42.059 0.484 0.000 1.384 64 L HN 0.774 nan 8.230 nan 0.000 0.410 65 L N 1.759 123.287 121.223 0.508 0.000 2.333 65 L HA 0.585 4.924 4.340 -0.001 0.000 0.280 65 L C -1.659 175.458 176.870 0.413 0.000 1.004 65 L CA -0.003 55.167 54.840 0.550 0.000 0.820 65 L CB 1.259 43.610 42.059 0.487 0.000 1.247 65 L HN 0.294 nan 8.230 nan 0.000 0.416 66 Y N 5.618 126.086 120.300 0.280 0.000 2.341 66 Y HA 0.601 5.151 4.550 -0.001 0.000 0.338 66 Y C -0.657 175.345 175.900 0.169 0.000 0.965 66 Y CA -0.373 57.834 58.100 0.179 0.000 1.108 66 Y CB 1.379 39.873 38.460 0.057 0.000 1.180 66 Y HN 0.602 nan 8.280 nan 0.000 0.458 67 Y N -0.340 120.011 120.300 0.084 0.000 2.609 67 Y HA 0.885 5.434 4.550 -0.001 0.000 0.342 67 Y C -0.836 175.082 175.900 0.030 0.000 1.058 67 Y CA -1.552 56.562 58.100 0.023 0.000 1.055 67 Y CB 1.997 40.488 38.460 0.053 0.000 1.292 67 Y HN 0.469 nan 8.280 nan 0.000 0.476 68 T N 0.599 115.206 114.554 0.087 0.000 3.047 68 T HA 0.185 4.534 4.350 -0.001 0.000 0.340 68 T C -1.963 172.659 174.700 -0.130 0.000 1.421 68 T CA -0.709 61.366 62.100 -0.042 0.000 1.090 68 T CB 1.368 70.168 68.868 -0.115 0.000 1.292 68 T HN 0.910 nan 8.240 nan 0.000 0.480 69 E N 4.298 124.314 120.200 -0.307 0.000 1.932 69 E HA 0.407 4.756 4.350 -0.001 0.000 0.275 69 E C -0.435 176.037 176.600 -0.213 0.000 1.159 69 E CA -0.513 55.488 56.400 -0.666 0.000 0.905 69 E CB 0.030 29.276 29.700 -0.757 0.000 1.059 69 E HN 0.414 nan 8.360 nan 0.000 0.400 70 F N 1.349 121.052 119.950 -0.412 0.000 2.525 70 F HA 0.665 5.191 4.527 -0.002 0.000 0.346 70 F C -0.639 175.031 175.800 -0.216 0.000 1.072 70 F CA -1.553 56.273 58.000 -0.288 0.000 1.033 70 F CB 0.993 39.756 39.000 -0.394 0.000 1.324 70 F HN -0.070 nan 8.300 nan 0.000 0.491 71 T N 3.309 117.617 114.554 -0.410 0.000 2.963 71 T HA 0.374 4.724 4.350 -0.001 0.000 0.328 71 T C -2.832 171.645 174.700 -0.372 0.000 1.048 71 T CA -0.950 60.897 62.100 -0.422 0.000 1.033 71 T CB 1.037 69.810 68.868 -0.158 0.000 1.010 71 T HN 0.461 nan 8.240 nan 0.000 0.469 72 P HA 0.352 nan 4.420 nan 0.000 0.276 72 P C -0.289 177.045 177.300 0.056 0.000 1.230 72 P CA -0.199 62.830 63.100 -0.119 0.000 0.776 72 P CB 1.032 32.673 31.700 -0.100 0.000 0.888 73 T N -1.329 113.332 114.554 0.179 0.000 2.742 73 T HA 0.298 4.648 4.350 -0.001 0.000 0.282 73 T C 1.091 175.872 174.700 0.136 0.000 1.025 73 T CA -0.651 61.520 62.100 0.119 0.000 1.020 73 T CB 1.087 70.009 68.868 0.091 0.000 1.317 73 T HN 0.192 nan 8.240 nan 0.000 0.538 74 E N 0.692 120.943 120.200 0.085 0.000 2.002 74 E HA -0.132 4.217 4.350 -0.001 0.000 0.205 74 E C 1.552 178.196 176.600 0.072 0.000 1.020 74 E CA 1.517 57.958 56.400 0.067 0.000 0.856 74 E CB -0.249 29.475 29.700 0.041 0.000 0.788 74 E HN 0.481 nan 8.360 nan 0.000 0.477 75 K N 0.985 121.419 120.400 0.057 0.000 2.404 75 K HA 0.027 4.346 4.320 -0.001 0.000 0.194 75 K C -0.458 176.168 176.600 0.044 0.000 1.023 75 K CA 0.017 56.331 56.287 0.045 0.000 1.094 75 K CB 0.170 32.684 32.500 0.023 0.000 0.841 75 K HN -0.003 nan 8.250 nan 0.000 0.523 76 D N 2.574 123.017 120.400 0.072 0.000 2.346 76 D HA -0.028 4.612 4.640 -0.001 0.000 0.267 76 D C -0.527 175.778 176.300 0.008 0.000 1.320 76 D CA 0.424 54.428 54.000 0.006 0.000 0.951 76 D CB 0.198 41.043 40.800 0.076 0.000 1.079 76 D HN 0.180 nan 8.370 nan 0.000 0.509 77 E N 2.071 122.221 120.200 -0.083 0.000 2.283 77 E HA 0.237 4.586 4.350 -0.001 0.000 0.278 77 E C -0.531 175.979 176.600 -0.151 0.000 1.027 77 E CA -0.348 56.061 56.400 0.014 0.000 0.843 77 E CB 1.019 30.733 29.700 0.023 0.000 1.062 77 E HN 0.346 nan 8.360 nan 0.000 0.401 78 Y N 0.503 120.969 120.300 0.277 0.000 2.524 78 Y HA 0.680 5.231 4.550 0.002 0.000 0.344 78 Y C 0.217 176.222 175.900 0.176 0.000 1.012 78 Y CA -0.696 57.522 58.100 0.197 0.000 1.068 78 Y CB 2.159 40.715 38.460 0.160 0.000 1.249 78 Y HN 0.601 nan 8.280 nan 0.000 0.468 79 A N 0.182 123.144 122.820 0.236 0.000 2.557 79 A HA 0.687 5.006 4.320 -0.001 0.000 0.292 79 A C -1.976 175.648 177.584 0.067 0.000 1.139 79 A CA -0.720 51.406 52.037 0.147 0.000 0.665 79 A CB 1.164 20.221 19.000 0.095 0.000 1.285 79 A HN 0.803 nan 8.150 nan 0.000 0.433 80 c N 0.672 119.295 118.600 0.037 0.000 2.346 80 c HA 0.762 5.331 4.570 -0.001 0.000 0.326 80 c C -0.041 174.024 174.090 -0.042 0.000 1.224 80 c CA -0.442 55.875 56.329 -0.020 0.000 1.408 80 c CB -0.120 42.380 42.510 -0.017 0.000 2.089 80 c HN 0.852 nan 8.230 nan 0.000 0.456 81 R N 4.580 125.035 120.500 -0.074 0.000 2.265 81 R HA 0.757 5.096 4.340 -0.001 0.000 0.319 81 R C -1.357 174.862 176.300 -0.135 0.000 1.006 81 R CA -0.226 55.826 56.100 -0.081 0.000 0.880 81 R CB 1.049 31.308 30.300 -0.068 0.000 1.077 81 R HN 0.640 nan 8.270 nan 0.000 0.454 82 V N 4.661 124.501 119.914 -0.122 0.000 2.588 82 V HA 0.361 4.480 4.120 -0.001 0.000 0.304 82 V C -0.641 175.383 176.094 -0.116 0.000 1.042 82 V CA -1.006 61.197 62.300 -0.162 0.000 0.877 82 V CB 1.995 33.712 31.823 -0.176 0.000 0.996 82 V HN 0.786 nan 8.190 nan 0.000 0.425 83 N N 3.093 121.719 118.700 -0.124 0.000 2.407 83 N HA 0.485 5.224 4.740 -0.001 0.000 0.277 83 N C -1.232 174.254 175.510 -0.039 0.000 0.995 83 N CA -0.322 52.683 53.050 -0.075 0.000 0.903 83 N CB 1.620 40.058 38.487 -0.081 0.000 1.218 83 N HN 0.872 nan 8.380 nan 0.000 0.487 84 H N 1.062 120.056 119.070 -0.128 0.000 2.985 84 H HA 0.147 4.702 4.556 -0.001 0.000 0.360 84 H C 0.344 175.637 175.328 -0.058 0.000 1.221 84 H CA -0.511 55.466 56.048 -0.118 0.000 1.121 84 H CB 2.340 32.011 29.762 -0.151 0.000 1.854 84 H HN 0.203 nan 8.280 nan 0.000 0.551 85 V N 2.706 122.286 119.914 -0.556 0.000 2.568 85 V HA -0.213 3.906 4.120 -0.001 0.000 0.253 85 V C 1.929 177.972 176.094 -0.085 0.000 1.072 85 V CA 2.969 65.096 62.300 -0.289 0.000 1.084 85 V CB -0.666 30.967 31.823 -0.316 0.000 0.676 85 V HN 0.912 nan 8.190 nan 0.000 0.469 86 T N -1.578 113.015 114.554 0.063 0.000 2.985 86 T HA 0.146 4.495 4.350 -0.001 0.000 0.266 86 T C 0.736 175.485 174.700 0.082 0.000 1.076 86 T CA 0.305 62.485 62.100 0.133 0.000 1.135 86 T CB -0.394 68.621 68.868 0.244 0.000 0.890 86 T HN 0.395 nan 8.240 nan 0.000 0.480 87 L N 2.661 123.927 121.223 0.072 0.000 2.326 87 L HA 0.366 4.705 4.340 -0.001 0.000 0.278 87 L C 1.718 178.594 176.870 0.010 0.000 1.092 87 L CA -0.621 54.241 54.840 0.035 0.000 0.810 87 L CB 1.319 43.395 42.059 0.028 0.000 1.153 87 L HN 0.202 nan 8.230 nan 0.000 0.439 88 S N 1.387 117.091 115.700 0.007 0.000 2.377 88 S HA -0.033 4.436 4.470 -0.001 0.000 0.223 88 S C 0.483 175.078 174.600 -0.007 0.000 1.030 88 S CA 0.045 58.244 58.200 -0.001 0.000 0.970 88 S CB -0.056 63.146 63.200 0.002 0.000 0.830 88 S HN 0.731 nan 8.310 nan 0.000 0.473 89 Q N 1.101 120.897 119.800 -0.006 0.000 2.397 89 Q HA 0.547 4.886 4.340 -0.001 0.000 0.275 89 Q C -3.289 172.702 176.000 -0.014 0.000 1.090 89 Q CA -2.651 53.145 55.803 -0.011 0.000 0.809 89 Q CB 1.285 30.018 28.738 -0.008 0.000 1.362 89 Q HN 0.034 nan 8.270 nan 0.000 0.431 90 P HA -0.016 nan 4.420 nan 0.000 0.264 90 P C -0.940 176.345 177.300 -0.025 0.000 1.183 90 P CA 0.246 63.328 63.100 -0.031 0.000 0.763 90 P CB 0.670 32.347 31.700 -0.040 0.000 0.807 91 K N 4.039 124.421 120.400 -0.029 0.000 2.248 91 K HA 0.276 4.596 4.320 -0.001 0.000 0.281 91 K C 0.235 176.822 176.600 -0.022 0.000 1.054 91 K CA -0.688 55.587 56.287 -0.020 0.000 0.903 91 K CB 0.316 32.805 32.500 -0.019 0.000 1.077 91 K HN 0.417 nan 8.250 nan 0.000 0.474 92 I N 2.577 123.143 120.570 -0.007 0.000 2.330 92 I HA 0.328 4.497 4.170 -0.001 0.000 0.289 92 I C -0.736 175.395 176.117 0.023 0.000 1.001 92 I CA -0.847 60.455 61.300 0.003 0.000 1.193 92 I CB 1.051 39.054 38.000 0.006 0.000 1.345 92 I HN 0.118 nan 8.210 nan 0.000 0.461 93 V N 6.789 126.725 119.914 0.036 0.000 2.350 93 V HA 0.351 4.470 4.120 -0.001 0.000 0.285 93 V C 0.622 176.776 176.094 0.099 0.000 1.014 93 V CA -0.783 61.554 62.300 0.063 0.000 0.831 93 V CB 1.393 33.257 31.823 0.068 0.000 1.000 93 V HN 0.681 nan 8.190 nan 0.000 0.433 94 K N 2.808 123.272 120.400 0.107 0.000 2.219 94 K HA 0.133 4.453 4.320 -0.001 0.000 0.258 94 K C -0.551 176.188 176.600 0.231 0.000 1.008 94 K CA -0.397 55.983 56.287 0.154 0.000 0.928 94 K CB 1.057 33.622 32.500 0.110 0.000 0.983 94 K HN 0.670 nan 8.250 nan 0.000 0.484 95 W N 3.851 125.208 121.300 0.095 0.000 2.332 95 W HA 0.088 4.746 4.660 -0.003 0.000 0.306 95 W C -0.673 175.915 176.519 0.116 0.000 1.149 95 W CA -0.491 56.918 57.345 0.107 0.000 1.271 95 W CB 0.389 29.922 29.460 0.121 0.000 1.243 95 W HN 0.374 nan 8.180 nan 0.000 0.459 96 D N 5.619 125.887 120.400 -0.220 0.000 2.349 96 D HA 0.192 4.831 4.640 -0.001 0.000 0.232 96 D C 1.101 177.067 176.300 -0.555 0.000 1.071 96 D CA -0.224 53.583 54.000 -0.323 0.000 0.832 96 D CB 1.155 41.892 40.800 -0.106 0.000 1.086 96 D HN 0.562 nan 8.370 nan 0.000 0.504 97 R N 2.348 122.390 120.500 -0.764 0.000 2.096 97 R HA -0.105 4.235 4.340 -0.001 0.000 0.235 97 R C 0.742 176.915 176.300 -0.212 0.000 1.127 97 R CA 1.393 57.118 56.100 -0.625 0.000 0.968 97 R CB 0.084 30.044 30.300 -0.568 0.000 0.861 97 R HN 0.405 nan 8.270 nan 0.000 0.440 98 D N -0.213 120.088 120.400 -0.165 0.000 2.355 98 D HA 0.008 4.648 4.640 -0.001 0.000 0.218 98 D C 0.695 176.973 176.300 -0.036 0.000 1.004 98 D CA 0.373 54.330 54.000 -0.072 0.000 0.880 98 D CB 0.285 41.047 40.800 -0.063 0.000 0.911 98 D HN 0.125 nan 8.370 nan 0.000 0.528 99 M N 0.000 119.577 119.600 -0.038 0.000 2.572 99 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.303 55.300 0.005 0.000 0.988 99 M CB 0.000 32.608 32.600 0.014 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411