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 2ak4_1_G DATA FIRST_RESID 1 DATA SEQUENCE IQRTPKIQVY SRHPAENGKS NFLNcYVSGF HPSDIEVDLL KNGERIEKVE DATA SEQUENCE HSDLSFSKDW SFYLLYYTEF TPTEKDEYAc RVNHVTLSQP KIVKWDRDM 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.149 176.117 0.053 0.000 1.063 1 I CA 0.000 61.303 61.300 0.005 0.000 1.566 1 I CB 0.000 38.007 38.000 0.012 0.000 1.214 2 Q N 1.335 121.193 119.800 0.098 0.000 2.331 2 Q HA 0.615 4.955 4.340 -0.000 0.000 0.267 2 Q C -1.059 175.053 176.000 0.186 0.000 1.006 2 Q CA -0.687 55.224 55.803 0.179 0.000 0.818 2 Q CB 3.023 31.860 28.738 0.166 0.000 1.276 2 Q HN 0.359 nan 8.270 nan 0.000 0.450 3 R N 0.834 121.484 120.500 0.251 0.000 2.514 3 R HA 0.383 4.723 4.340 -0.000 0.000 0.301 3 R C -0.350 176.058 176.300 0.180 0.000 0.962 3 R CA -0.424 55.792 56.100 0.193 0.000 0.882 3 R CB 1.971 32.375 30.300 0.174 0.000 1.143 3 R HN 0.374 nan 8.270 nan 0.000 0.452 4 T N 3.992 118.610 114.554 0.107 0.000 2.889 4 T HA 0.311 4.661 4.350 -0.000 0.000 0.291 4 T C -2.180 172.519 174.700 -0.003 0.000 0.995 4 T CA -1.904 60.211 62.100 0.026 0.000 1.092 4 T CB 0.743 69.641 68.868 0.050 0.000 0.954 4 T HN 0.330 nan 8.240 nan 0.000 0.506 5 P HA 0.230 nan 4.420 nan 0.000 0.271 5 P C -0.726 176.573 177.300 -0.002 0.000 1.216 5 P CA -0.487 62.594 63.100 -0.031 0.000 0.771 5 P CB 0.514 32.032 31.700 -0.305 0.000 0.864 6 K N 3.196 123.622 120.400 0.044 0.000 2.218 6 K HA 0.416 4.736 4.320 -0.000 0.000 0.276 6 K C 0.251 176.864 176.600 0.022 0.000 1.022 6 K CA -0.520 55.786 56.287 0.031 0.000 0.946 6 K CB 0.714 33.238 32.500 0.039 0.000 1.000 6 K HN 0.423 nan 8.250 nan 0.000 0.468 7 I N 2.177 122.774 120.570 0.044 0.000 2.465 7 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 7 I C -0.107 176.098 176.117 0.147 0.000 1.014 7 I CA -0.653 60.692 61.300 0.075 0.000 1.093 7 I CB 1.486 39.513 38.000 0.045 0.000 1.267 7 I HN 0.369 nan 8.210 nan 0.000 0.431 8 Q N 4.422 124.373 119.800 0.252 0.000 2.321 8 Q HA 0.634 4.974 4.340 -0.000 0.000 0.270 8 Q C -1.238 175.038 176.000 0.459 0.000 1.032 8 Q CA -0.748 55.262 55.803 0.345 0.000 0.784 8 Q CB 3.541 32.499 28.738 0.366 0.000 1.264 8 Q HN 0.455 nan 8.270 nan 0.000 0.448 9 V N 3.873 124.034 119.914 0.412 0.000 2.417 9 V HA 0.615 4.734 4.120 -0.000 0.000 0.291 9 V C -0.942 175.485 176.094 0.555 0.000 1.024 9 V CA -0.653 61.858 62.300 0.352 0.000 0.861 9 V CB 0.248 32.232 31.823 0.269 0.000 0.985 9 V HN 0.755 nan 8.190 nan 0.000 0.436 10 Y N 1.679 122.108 120.300 0.214 0.000 2.750 10 Y HA 0.786 5.336 4.550 -0.000 0.000 0.335 10 Y C -0.380 175.560 175.900 0.068 0.000 1.252 10 Y CA -1.261 57.016 58.100 0.295 0.000 1.064 10 Y CB 0.982 39.571 38.460 0.215 0.000 1.321 10 Y HN 0.555 nan 8.280 nan 0.000 0.451 11 S N 0.515 116.393 115.700 0.296 0.000 2.638 11 S HA 0.473 4.943 4.470 -0.000 0.000 0.298 11 S C 0.661 175.372 174.600 0.186 0.000 1.111 11 S CA -0.630 57.642 58.200 0.119 0.000 1.027 11 S CB 2.270 65.656 63.200 0.309 0.000 1.064 11 S HN 1.010 nan 8.310 nan 0.000 0.525 12 R N 0.423 120.974 120.500 0.085 0.000 2.081 12 R HA -0.052 4.288 4.340 -0.000 0.000 0.235 12 R C 0.066 176.224 176.300 -0.236 0.000 1.131 12 R CA 1.285 57.335 56.100 -0.084 0.000 0.960 12 R CB -0.124 30.079 30.300 -0.162 0.000 0.856 12 R HN 0.757 nan 8.270 nan 0.000 0.436 13 H N -0.887 118.286 119.070 0.171 0.000 2.731 13 H HA 0.331 4.887 4.556 -0.000 0.000 0.368 13 H C -2.389 173.040 175.328 0.168 0.000 1.168 13 H CA -2.698 53.433 56.048 0.138 0.000 1.181 13 H CB 1.527 31.352 29.762 0.105 0.000 1.743 13 H HN -0.024 nan 8.280 nan 0.000 0.547 14 P HA -0.008 nan 4.420 nan 0.000 0.261 14 P C -0.480 176.951 177.300 0.218 0.000 1.183 14 P CA 0.105 63.334 63.100 0.215 0.000 0.761 14 P CB 0.180 31.968 31.700 0.147 0.000 0.785 15 A N 3.495 126.476 122.820 0.267 0.000 2.540 15 A HA 0.127 4.447 4.320 -0.000 0.000 0.239 15 A C 0.313 177.985 177.584 0.147 0.000 1.061 15 A CA 0.422 52.623 52.037 0.273 0.000 0.758 15 A CB -0.333 18.931 19.000 0.442 0.000 0.991 15 A HN 0.593 nan 8.150 nan 0.000 0.502 16 E N 2.082 122.335 120.200 0.089 0.000 2.302 16 E HA 0.168 4.518 4.350 -0.000 0.000 0.263 16 E C -1.134 175.474 176.600 0.014 0.000 0.897 16 E CA -0.763 55.662 56.400 0.043 0.000 0.809 16 E CB 0.666 30.379 29.700 0.021 0.000 1.270 16 E HN 0.752 nan 8.360 nan 0.000 0.410 17 N N 2.333 121.051 118.700 0.030 0.000 2.411 17 N HA 0.088 4.828 4.740 -0.000 0.000 0.265 17 N C 0.853 176.359 175.510 -0.006 0.000 1.266 17 N CA 1.568 54.631 53.050 0.022 0.000 0.889 17 N CB 1.126 39.637 38.487 0.040 0.000 1.069 17 N HN 0.907 nan 8.380 nan 0.000 0.476 18 G N 1.217 109.999 108.800 -0.030 0.000 2.213 18 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.226 18 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.226 18 G C -0.070 174.793 174.900 -0.061 0.000 0.992 18 G CA -0.177 44.901 45.100 -0.037 0.000 0.632 18 G HN 0.466 nan 8.290 nan 0.000 0.511 19 K N 1.017 121.368 120.400 -0.082 0.000 2.138 19 K HA 0.610 4.930 4.320 -0.000 0.000 0.263 19 K C 0.032 176.541 176.600 -0.152 0.000 0.965 19 K CA -0.443 55.790 56.287 -0.091 0.000 0.868 19 K CB 1.754 34.216 32.500 -0.065 0.000 1.083 19 K HN 0.138 nan 8.250 nan 0.000 0.443 20 S N 2.240 117.863 115.700 -0.128 0.000 2.533 20 S HA 0.121 4.591 4.470 -0.000 0.000 0.282 20 S C -0.032 174.490 174.600 -0.130 0.000 1.304 20 S CA -0.068 58.036 58.200 -0.161 0.000 1.063 20 S CB -0.010 63.126 63.200 -0.107 0.000 0.881 20 S HN 0.593 nan 8.310 nan 0.000 0.493 21 N N 2.021 120.597 118.700 -0.207 0.000 3.316 21 N HA 0.527 5.266 4.740 -0.000 0.000 0.300 21 N C -2.012 173.537 175.510 0.065 0.000 1.567 21 N CA -0.559 52.497 53.050 0.010 0.000 0.821 21 N CB 0.884 39.321 38.487 -0.084 0.000 1.748 21 N HN 0.501 nan 8.380 nan 0.000 0.603 22 F N 0.815 120.916 119.950 0.251 0.000 2.529 22 F HA 0.489 5.016 4.527 -0.000 0.000 0.320 22 F C -0.166 175.615 175.800 -0.032 0.000 1.118 22 F CA -0.739 57.361 58.000 0.167 0.000 0.915 22 F CB 1.633 40.655 39.000 0.038 0.000 1.161 22 F HN 0.204 nan 8.300 nan 0.000 0.445 23 L N 4.930 125.944 121.223 -0.349 0.000 2.264 23 L HA 0.519 4.859 4.340 -0.000 0.000 0.289 23 L C -0.862 175.755 176.870 -0.422 0.000 1.044 23 L CA -0.140 54.182 54.840 -0.863 0.000 0.807 23 L CB 0.249 41.312 42.059 -1.659 0.000 1.192 23 L HN 0.450 nan 8.230 nan 0.000 0.425 24 N N 3.580 121.977 118.700 -0.505 0.000 2.370 24 N HA 0.456 5.196 4.740 -0.000 0.000 0.303 24 N C -1.408 173.880 175.510 -0.369 0.000 1.103 24 N CA -0.355 52.418 53.050 -0.462 0.000 0.848 24 N CB 1.857 39.767 38.487 -0.962 0.000 1.235 24 N HN 0.619 nan 8.380 nan 0.000 0.496 25 c N 3.252 121.814 118.600 -0.063 0.000 2.407 25 c HA 0.392 4.962 4.570 -0.000 0.000 0.328 25 c C -1.169 173.111 174.090 0.316 0.000 1.137 25 c CA -0.763 55.625 56.329 0.097 0.000 1.390 25 c CB -1.198 41.347 42.510 0.059 0.000 1.989 25 c HN 0.663 nan 8.230 nan 0.000 0.432 26 Y N 6.538 126.996 120.300 0.262 0.000 2.367 26 Y HA 0.567 5.117 4.550 -0.000 0.000 0.342 26 Y C -0.001 176.066 175.900 0.279 0.000 0.979 26 Y CA -0.551 57.747 58.100 0.329 0.000 1.161 26 Y CB 1.209 39.917 38.460 0.414 0.000 1.155 26 Y HN 0.659 nan 8.280 nan 0.000 0.503 27 V N 3.760 123.711 119.914 0.061 0.000 2.417 27 V HA 0.933 5.052 4.120 -0.000 0.000 0.291 27 V C -0.487 175.637 176.094 0.050 0.000 1.024 27 V CA -0.283 62.024 62.300 0.012 0.000 0.861 27 V CB 0.821 32.636 31.823 -0.014 0.000 0.985 27 V HN 0.823 nan 8.190 nan 0.000 0.436 28 S N 2.002 117.733 115.700 0.052 0.000 2.625 28 S HA 0.854 5.324 4.470 -0.000 0.000 0.271 28 S C 0.619 175.336 174.600 0.195 0.000 1.161 28 S CA 0.069 58.311 58.200 0.070 0.000 0.820 28 S CB 1.223 64.235 63.200 -0.313 0.000 1.137 28 S HN 2.631 nan 8.310 nan 0.000 0.470 29 G N 0.254 109.114 108.800 0.101 0.000 2.155 29 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.257 29 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.257 29 G C -0.194 174.796 174.900 0.151 0.000 0.983 29 G CA 0.619 45.776 45.100 0.096 0.000 0.676 29 G HN 1.694 nan 8.290 nan 0.000 0.528 30 F N -0.720 119.284 119.950 0.089 0.000 2.483 30 F HA 0.908 5.435 4.527 -0.000 0.000 0.329 30 F C 0.040 176.023 175.800 0.304 0.000 1.064 30 F CA -1.651 56.382 58.000 0.056 0.000 0.986 30 F CB 1.513 40.373 39.000 -0.233 0.000 1.218 30 F HN 0.169 nan 8.300 nan 0.000 0.484 31 H N 1.679 120.994 119.070 0.409 0.000 3.129 31 H HA 0.318 4.873 4.556 -0.000 0.000 0.342 31 H C -2.995 172.610 175.328 0.463 0.000 1.092 31 H CA -1.462 54.844 56.048 0.429 0.000 1.310 31 H CB 3.077 32.972 29.762 0.222 0.000 1.932 31 H HN 0.492 nan 8.280 nan 0.000 0.507 32 P HA 0.040 nan 4.420 nan 0.000 0.293 32 P C 0.684 178.076 177.300 0.152 0.000 1.298 32 P CA -0.083 63.057 63.100 0.067 0.000 0.757 32 P CB 0.872 32.607 31.700 0.057 0.000 1.262 33 S N -2.486 113.080 115.700 -0.223 0.000 2.436 33 S HA -0.026 4.443 4.470 -0.000 0.000 0.228 33 S C 0.482 175.082 174.600 0.000 0.000 1.014 33 S CA 0.329 58.257 58.200 -0.454 0.000 0.950 33 S CB -0.985 61.517 63.200 -1.162 0.000 0.784 33 S HN 0.304 nan 8.310 nan 0.000 0.504 34 D N 1.641 122.023 120.400 -0.030 0.000 2.434 34 D HA 0.452 5.092 4.640 -0.000 0.000 0.252 34 D C -0.649 175.654 176.300 0.006 0.000 1.185 34 D CA 0.584 54.563 54.000 -0.034 0.000 0.886 34 D CB 0.500 41.250 40.800 -0.083 0.000 1.148 34 D HN 0.422 nan 8.370 nan 0.000 0.483 35 I N 1.328 121.883 120.570 -0.026 0.000 2.692 35 I HA 0.154 4.323 4.170 -0.000 0.000 0.293 35 I C -0.964 175.072 176.117 -0.135 0.000 1.200 35 I CA -0.656 60.587 61.300 -0.095 0.000 1.036 35 I CB 1.642 39.454 38.000 -0.312 0.000 1.258 35 I HN 0.103 nan 8.210 nan 0.000 0.421 36 E N 6.260 126.366 120.200 -0.157 0.000 2.115 36 E HA 0.461 4.811 4.350 -0.000 0.000 0.282 36 E C -1.368 175.062 176.600 -0.283 0.000 0.987 36 E CA -0.509 55.782 56.400 -0.180 0.000 0.797 36 E CB 2.009 31.633 29.700 -0.127 0.000 1.086 36 E HN 0.276 nan 8.360 nan 0.000 0.397 37 V N 4.268 123.914 119.914 -0.447 0.000 2.531 37 V HA 0.291 4.411 4.120 -0.000 0.000 0.301 37 V C -0.477 175.331 176.094 -0.477 0.000 1.034 37 V CA -0.855 61.067 62.300 -0.631 0.000 0.865 37 V CB 1.936 32.964 31.823 -1.325 0.000 0.995 37 V HN 0.617 nan 8.190 nan 0.000 0.424 38 D N 3.918 124.148 120.400 -0.283 0.000 2.457 38 D HA 0.603 5.243 4.640 -0.000 0.000 0.240 38 D C -0.726 175.503 176.300 -0.118 0.000 1.041 38 D CA -0.323 53.581 54.000 -0.160 0.000 0.861 38 D CB 2.925 43.664 40.800 -0.102 0.000 1.394 38 D HN 0.295 nan 8.370 nan 0.000 0.473 39 L N 1.719 122.902 121.223 -0.068 0.000 2.295 39 L HA 0.489 4.828 4.340 -0.000 0.000 0.285 39 L C -0.361 176.505 176.870 -0.006 0.000 1.035 39 L CA -0.698 54.118 54.840 -0.040 0.000 0.806 39 L CB 1.119 43.147 42.059 -0.051 0.000 1.214 39 L HN 0.110 nan 8.230 nan 0.000 0.426 40 L N 3.648 124.883 121.223 0.020 0.000 2.346 40 L HA 0.575 4.915 4.340 -0.000 0.000 0.274 40 L C -0.368 176.520 176.870 0.030 0.000 1.007 40 L CA -0.663 54.188 54.840 0.018 0.000 0.818 40 L CB 1.972 44.033 42.059 0.002 0.000 1.284 40 L HN 0.500 nan 8.230 nan 0.000 0.424 41 K N 2.868 123.246 120.400 -0.037 0.000 2.413 41 K HA 0.293 4.613 4.320 -0.000 0.000 0.257 41 K C -0.433 176.065 176.600 -0.171 0.000 0.946 41 K CA -0.531 55.631 56.287 -0.208 0.000 0.823 41 K CB 0.815 33.235 32.500 -0.134 0.000 1.109 41 K HN 0.654 nan 8.250 nan 0.000 0.427 42 N N 3.200 121.774 118.700 -0.210 0.000 2.716 42 N HA -0.230 4.510 4.740 -0.000 0.000 0.250 42 N C 0.523 175.996 175.510 -0.063 0.000 1.033 42 N CA 1.548 54.529 53.050 -0.115 0.000 0.727 42 N CB -1.296 37.130 38.487 -0.101 0.000 0.950 42 N HN 1.111 nan 8.380 nan 0.000 0.541 43 G N -0.926 107.844 108.800 -0.049 0.000 2.179 43 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 43 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 43 G C -0.203 174.682 174.900 -0.026 0.000 0.977 43 G CA 0.663 45.747 45.100 -0.028 0.000 0.641 43 G HN 0.656 nan 8.290 nan 0.000 0.533 44 E N 0.011 120.193 120.200 -0.032 0.000 2.183 44 E HA 0.531 4.880 4.350 -0.000 0.000 0.271 44 E C 0.427 177.017 176.600 -0.016 0.000 0.919 44 E CA -1.097 55.290 56.400 -0.022 0.000 0.781 44 E CB 0.857 30.544 29.700 -0.022 0.000 1.140 44 E HN 0.291 nan 8.360 nan 0.000 0.402 45 R N 4.643 125.136 120.500 -0.013 0.000 2.449 45 R HA 0.128 4.468 4.340 -0.000 0.000 0.296 45 R C -0.332 175.968 176.300 -0.001 0.000 1.047 45 R CA -0.085 56.009 56.100 -0.011 0.000 1.018 45 R CB 0.222 30.512 30.300 -0.016 0.000 0.962 45 R HN 0.499 nan 8.270 nan 0.000 0.428 46 I N 4.193 124.768 120.570 0.007 0.000 2.441 46 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 46 I C 0.566 176.688 176.117 0.009 0.000 1.049 46 I CA 0.100 61.410 61.300 0.017 0.000 1.381 46 I CB 1.215 39.233 38.000 0.031 0.000 1.409 46 I HN 0.568 nan 8.210 nan 0.000 0.523 47 E N 5.165 125.371 120.200 0.010 0.000 2.280 47 E HA 0.302 4.652 4.350 -0.000 0.000 0.264 47 E C -0.521 176.083 176.600 0.006 0.000 1.064 47 E CA -0.882 55.523 56.400 0.008 0.000 0.900 47 E CB 0.666 30.371 29.700 0.007 0.000 1.123 47 E HN 0.335 nan 8.360 nan 0.000 0.418 48 K N -0.448 119.955 120.400 0.004 0.000 3.244 48 K HA -0.148 4.172 4.320 -0.000 0.000 0.270 48 K C -1.224 175.363 176.600 -0.021 0.000 1.016 48 K CA -0.123 56.161 56.287 -0.005 0.000 0.754 48 K CB -1.547 30.952 32.500 -0.002 0.000 1.326 48 K HN 0.148 nan 8.250 nan 0.000 0.465 49 V N 1.309 121.213 119.914 -0.015 0.000 2.394 49 V HA 0.192 4.312 4.120 -0.000 0.000 0.282 49 V C 0.676 176.718 176.094 -0.087 0.000 1.031 49 V CA -0.410 61.867 62.300 -0.038 0.000 0.881 49 V CB 1.574 33.420 31.823 0.038 0.000 0.982 49 V HN 0.241 nan 8.190 nan 0.000 0.451 50 E N 3.891 123.889 120.200 -0.336 0.000 2.232 50 E HA 0.574 4.924 4.350 -0.000 0.000 0.265 50 E C -0.935 175.286 176.600 -0.633 0.000 1.001 50 E CA -0.691 55.408 56.400 -0.503 0.000 0.870 50 E CB 1.621 30.926 29.700 -0.659 0.000 1.175 50 E HN 0.886 nan 8.360 nan 0.000 0.407 51 H N -1.734 117.012 119.070 -0.539 0.000 2.928 51 H HA 0.379 4.935 4.556 -0.000 0.000 0.371 51 H C -0.741 174.515 175.328 -0.120 0.000 1.186 51 H CA -1.065 54.685 56.048 -0.496 0.000 1.134 51 H CB 0.964 30.074 29.762 -1.087 0.000 1.824 51 H HN 0.519 nan 8.280 nan 0.000 0.554 52 S N 1.100 116.854 115.700 0.089 0.000 2.608 52 S HA 0.072 4.542 4.470 -0.000 0.000 0.261 52 S C -0.157 174.466 174.600 0.039 0.000 1.314 52 S CA -0.726 57.530 58.200 0.092 0.000 0.992 52 S CB 0.498 63.800 63.200 0.169 0.000 0.935 52 S HN 0.594 nan 8.310 nan 0.000 0.564 53 D N 0.824 121.236 120.400 0.021 0.000 2.382 53 D HA 0.172 4.812 4.640 -0.000 0.000 0.245 53 D C 0.051 176.370 176.300 0.032 0.000 1.120 53 D CA -0.316 53.695 54.000 0.019 0.000 0.890 53 D CB 0.508 41.309 40.800 0.000 0.000 1.201 53 D HN 0.492 nan 8.370 nan 0.000 0.433 54 L N 2.009 123.262 121.223 0.050 0.000 2.534 54 L HA 0.086 4.426 4.340 -0.000 0.000 0.271 54 L C 0.205 177.085 176.870 0.017 0.000 1.178 54 L CA 0.986 55.852 54.840 0.042 0.000 0.907 54 L CB 0.246 42.329 42.059 0.040 0.000 1.164 54 L HN 0.268 nan 8.230 nan 0.000 0.482 55 S N 3.927 119.537 115.700 -0.149 0.000 2.806 55 S HA 0.884 5.354 4.470 -0.000 0.000 0.306 55 S C -1.134 173.280 174.600 -0.311 0.000 1.167 55 S CA -0.487 57.538 58.200 -0.292 0.000 0.847 55 S CB 0.959 63.879 63.200 -0.467 0.000 1.216 55 S HN 0.528 nan 8.310 nan 0.000 0.532 56 F N -0.701 119.083 119.950 -0.277 0.000 2.645 56 F HA 0.805 5.332 4.527 -0.000 0.000 0.310 56 F C -0.259 175.577 175.800 0.060 0.000 1.102 56 F CA -0.918 56.970 58.000 -0.187 0.000 0.952 56 F CB 0.907 39.653 39.000 -0.424 0.000 1.326 56 F HN 0.383 nan 8.300 nan 0.000 0.456 57 S N 0.262 116.133 115.700 0.285 0.000 2.686 57 S HA 0.226 4.696 4.470 -0.000 0.000 0.270 57 S C 1.085 175.652 174.600 -0.055 0.000 1.194 57 S CA -0.673 57.595 58.200 0.113 0.000 0.990 57 S CB 1.490 64.736 63.200 0.078 0.000 1.029 57 S HN 0.607 nan 8.310 nan 0.000 0.560 58 K N 1.154 121.457 120.400 -0.162 0.000 2.152 58 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 58 K C 1.033 177.320 176.600 -0.521 0.000 1.048 58 K CA 1.665 57.752 56.287 -0.333 0.000 0.933 58 K CB -0.942 31.427 32.500 -0.218 0.000 0.721 58 K HN 0.842 nan 8.250 nan 0.000 0.447 59 D N -2.623 117.601 120.400 -0.293 0.000 2.325 59 D HA -0.036 4.604 4.640 -0.000 0.000 0.234 59 D C 0.156 176.414 176.300 -0.070 0.000 1.122 59 D CA -0.195 53.683 54.000 -0.203 0.000 0.850 59 D CB -0.627 40.146 40.800 -0.045 0.000 0.921 59 D HN 0.580 nan 8.370 nan 0.000 0.513 60 W N -0.250 121.029 121.300 -0.035 0.000 2.062 60 W HA -0.304 4.356 4.660 0.000 0.000 0.257 60 W C 0.408 176.730 176.519 -0.328 0.000 1.024 60 W CA 0.472 57.683 57.345 -0.224 0.000 0.471 60 W CB -2.492 26.775 29.460 -0.321 0.000 2.039 60 W HN 0.216 nan 8.180 nan 0.000 1.321 61 S N 0.752 116.452 115.700 0.000 0.000 2.576 61 S HA 0.560 5.030 4.470 -0.000 0.000 0.276 61 S C -0.148 174.327 174.600 -0.209 0.000 1.339 61 S CA -0.568 57.600 58.200 -0.052 0.000 1.039 61 S CB 0.817 64.034 63.200 0.028 0.000 0.902 61 S HN 0.069 nan 8.310 nan 0.000 0.516 62 F N 1.841 121.596 119.950 -0.324 0.000 2.370 62 F HA 0.566 5.092 4.527 -0.000 0.000 0.324 62 F C 0.259 175.709 175.800 -0.584 0.000 1.116 62 F CA -0.516 57.154 58.000 -0.550 0.000 1.123 62 F CB 0.845 39.299 39.000 -0.910 0.000 1.238 62 F HN 0.766 nan 8.300 nan 0.000 0.536 63 Y N -0.447 119.829 120.300 -0.040 0.000 2.562 63 Y HA 0.841 5.391 4.550 -0.000 0.000 0.345 63 Y C -2.046 174.033 175.900 0.299 0.000 1.045 63 Y CA -1.844 56.317 58.100 0.101 0.000 1.028 63 Y CB 1.226 39.730 38.460 0.073 0.000 1.297 63 Y HN 0.470 nan 8.280 nan 0.000 0.463 64 L N 3.352 124.910 121.223 0.559 0.000 2.472 64 L HA 0.489 4.829 4.340 -0.000 0.000 0.260 64 L C -1.703 175.517 176.870 0.583 0.000 0.963 64 L CA -1.012 54.121 54.840 0.489 0.000 0.829 64 L CB 2.630 44.958 42.059 0.449 0.000 1.348 64 L HN 0.758 nan 8.230 nan 0.000 0.408 65 L N 2.309 123.824 121.223 0.486 0.000 2.287 65 L HA 0.518 4.858 4.340 -0.000 0.000 0.287 65 L C -1.367 175.708 176.870 0.341 0.000 1.022 65 L CA 0.109 55.237 54.840 0.480 0.000 0.814 65 L CB 0.820 43.099 42.059 0.367 0.000 1.217 65 L HN 0.275 nan 8.230 nan 0.000 0.420 66 Y N 5.646 126.113 120.300 0.278 0.000 2.330 66 Y HA 0.566 5.116 4.550 -0.000 0.000 0.336 66 Y C -0.613 175.381 175.900 0.156 0.000 1.036 66 Y CA -0.135 58.062 58.100 0.162 0.000 1.125 66 Y CB 1.224 39.716 38.460 0.053 0.000 1.194 66 Y HN 0.586 nan 8.280 nan 0.000 0.469 67 Y N -0.418 119.958 120.300 0.127 0.000 2.562 67 Y HA 0.813 5.363 4.550 -0.000 0.000 0.345 67 Y C -0.960 175.000 175.900 0.100 0.000 1.045 67 Y CA -1.305 56.836 58.100 0.069 0.000 1.028 67 Y CB 1.941 40.439 38.460 0.063 0.000 1.297 67 Y HN 0.474 nan 8.280 nan 0.000 0.463 68 T N 1.550 116.213 114.554 0.182 0.000 2.982 68 T HA 0.319 4.669 4.350 -0.000 0.000 0.321 68 T C -1.607 173.073 174.700 -0.033 0.000 1.229 68 T CA -0.844 61.297 62.100 0.069 0.000 1.044 68 T CB 1.144 69.980 68.868 -0.053 0.000 1.184 68 T HN 0.875 nan 8.240 nan 0.000 0.477 69 E N 3.662 123.711 120.200 -0.253 0.000 2.354 69 E HA 0.587 4.937 4.350 -0.000 0.000 0.269 69 E C -0.682 175.837 176.600 -0.135 0.000 1.036 69 E CA -0.612 55.419 56.400 -0.614 0.000 0.876 69 E CB 0.668 29.763 29.700 -1.010 0.000 1.009 69 E HN 0.441 nan 8.360 nan 0.000 0.416 70 F N -1.183 118.524 119.950 -0.405 0.000 2.713 70 F HA 0.518 5.045 4.527 -0.000 0.000 0.311 70 F C -1.541 174.129 175.800 -0.216 0.000 1.141 70 F CA -1.445 56.389 58.000 -0.278 0.000 0.939 70 F CB 1.381 40.145 39.000 -0.392 0.000 1.325 70 F HN 0.204 nan 8.300 nan 0.000 0.453 71 T N 3.303 117.627 114.554 -0.383 0.000 2.842 71 T HA 0.510 4.860 4.350 -0.000 0.000 0.308 71 T C -2.841 171.647 174.700 -0.354 0.000 1.041 71 T CA -1.141 60.705 62.100 -0.423 0.000 0.964 71 T CB 1.118 69.885 68.868 -0.167 0.000 0.972 71 T HN 0.357 nan 8.240 nan 0.000 0.460 72 P HA 0.270 nan 4.420 nan 0.000 0.268 72 P C -0.056 177.291 177.300 0.078 0.000 1.205 72 P CA -0.164 62.886 63.100 -0.083 0.000 0.771 72 P CB 0.481 32.167 31.700 -0.023 0.000 0.858 73 T N -2.379 112.300 114.554 0.208 0.000 2.887 73 T HA 0.302 4.652 4.350 -0.000 0.000 0.292 73 T C 0.908 175.700 174.700 0.154 0.000 1.087 73 T CA -0.741 61.442 62.100 0.138 0.000 1.009 73 T CB 1.642 70.575 68.868 0.109 0.000 1.203 73 T HN 0.373 nan 8.240 nan 0.000 0.518 74 E N 0.358 120.615 120.200 0.095 0.000 2.110 74 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 74 E C 2.330 178.976 176.600 0.076 0.000 0.988 74 E CA 1.667 58.112 56.400 0.075 0.000 0.804 74 E CB -0.343 29.385 29.700 0.045 0.000 0.745 74 E HN 0.744 nan 8.360 nan 0.000 0.458 75 K N 0.946 121.389 120.400 0.071 0.000 2.076 75 K HA -0.039 4.281 4.320 -0.000 0.000 0.204 75 K C 0.794 177.427 176.600 0.054 0.000 1.051 75 K CA 1.331 57.648 56.287 0.051 0.000 0.949 75 K CB -0.490 32.030 32.500 0.035 0.000 0.726 75 K HN 0.118 nan 8.250 nan 0.000 0.443 76 D N 1.613 122.063 120.400 0.084 0.000 2.383 76 D HA 0.165 4.805 4.640 -0.000 0.000 0.252 76 D C -0.664 175.664 176.300 0.047 0.000 1.166 76 D CA 0.193 54.202 54.000 0.014 0.000 0.879 76 D CB 0.997 41.814 40.800 0.028 0.000 1.164 76 D HN 0.489 nan 8.370 nan 0.000 0.462 77 E N 1.572 121.711 120.200 -0.102 0.000 2.171 77 E HA 0.350 4.700 4.350 -0.000 0.000 0.271 77 E C -0.814 175.705 176.600 -0.134 0.000 0.916 77 E CA -0.670 55.745 56.400 0.024 0.000 0.774 77 E CB 1.444 31.165 29.700 0.036 0.000 1.128 77 E HN 0.343 nan 8.360 nan 0.000 0.403 78 Y N 0.568 121.039 120.300 0.285 0.000 2.549 78 Y HA 0.736 5.286 4.550 -0.000 0.000 0.339 78 Y C 0.112 176.117 175.900 0.175 0.000 1.053 78 Y CA -0.753 57.456 58.100 0.182 0.000 1.105 78 Y CB 2.205 40.718 38.460 0.088 0.000 1.258 78 Y HN 0.590 nan 8.280 nan 0.000 0.478 79 A N 0.296 123.254 122.820 0.230 0.000 2.610 79 A HA 0.644 4.963 4.320 -0.000 0.000 0.291 79 A C -1.904 175.723 177.584 0.072 0.000 1.086 79 A CA -0.727 51.401 52.037 0.151 0.000 0.677 79 A CB 1.038 20.098 19.000 0.100 0.000 1.278 79 A HN 0.819 nan 8.150 nan 0.000 0.414 80 c N 0.604 119.235 118.600 0.051 0.000 2.382 80 c HA 0.839 5.408 4.570 -0.000 0.000 0.327 80 c C 0.120 174.195 174.090 -0.026 0.000 1.250 80 c CA -0.436 55.889 56.329 -0.006 0.000 1.707 80 c CB 0.493 43.001 42.510 -0.002 0.000 2.272 80 c HN 0.863 nan 8.230 nan 0.000 0.506 81 R N 4.549 125.008 120.500 -0.067 0.000 2.360 81 R HA 0.726 5.066 4.340 -0.000 0.000 0.318 81 R C -1.718 174.510 176.300 -0.121 0.000 0.950 81 R CA -0.293 55.763 56.100 -0.073 0.000 0.837 81 R CB 1.158 31.421 30.300 -0.061 0.000 1.165 81 R HN 0.650 nan 8.270 nan 0.000 0.458 82 V N 4.392 124.242 119.914 -0.108 0.000 2.540 82 V HA 0.425 4.545 4.120 -0.000 0.000 0.302 82 V C -0.450 175.582 176.094 -0.102 0.000 1.035 82 V CA -0.867 61.347 62.300 -0.145 0.000 0.873 82 V CB 1.818 33.549 31.823 -0.154 0.000 0.992 82 V HN 0.846 nan 8.190 nan 0.000 0.428 83 N N 1.928 120.563 118.700 -0.107 0.000 2.238 83 N HA 0.574 5.314 4.740 -0.000 0.000 0.302 83 N C -1.588 173.911 175.510 -0.019 0.000 1.072 83 N CA -0.588 52.428 53.050 -0.057 0.000 0.792 83 N CB 1.541 39.990 38.487 -0.063 0.000 1.425 83 N HN 0.891 nan 8.380 nan 0.000 0.478 84 H N 2.143 121.148 119.070 -0.108 0.000 3.064 84 H HA 0.075 4.631 4.556 -0.000 0.000 0.352 84 H C 0.012 175.314 175.328 -0.044 0.000 1.260 84 H CA -0.512 55.477 56.048 -0.098 0.000 1.160 84 H CB 1.898 31.585 29.762 -0.125 0.000 1.879 84 H HN 0.390 nan 8.280 nan 0.000 0.544 85 V N 3.190 122.823 119.914 -0.467 0.000 2.453 85 V HA -0.249 3.871 4.120 -0.000 0.000 0.252 85 V C 2.114 178.187 176.094 -0.036 0.000 1.068 85 V CA 3.211 65.374 62.300 -0.229 0.000 1.070 85 V CB -0.645 31.023 31.823 -0.259 0.000 0.664 85 V HN 0.922 nan 8.190 nan 0.000 0.461 86 T N -1.657 112.980 114.554 0.138 0.000 2.962 86 T HA 0.040 4.390 4.350 -0.000 0.000 0.270 86 T C 0.689 175.457 174.700 0.114 0.000 1.088 86 T CA 0.563 62.773 62.100 0.183 0.000 1.127 86 T CB -0.460 68.578 68.868 0.283 0.000 0.883 86 T HN 0.399 nan 8.240 nan 0.000 0.493 87 L N 2.659 123.944 121.223 0.102 0.000 2.272 87 L HA 0.385 4.725 4.340 -0.000 0.000 0.289 87 L C 1.514 178.398 176.870 0.023 0.000 1.032 87 L CA -0.622 54.250 54.840 0.053 0.000 0.810 87 L CB 1.562 43.649 42.059 0.046 0.000 1.205 87 L HN 0.180 nan 8.230 nan 0.000 0.422 88 S N 1.464 117.174 115.700 0.017 0.000 2.489 88 S HA 0.060 4.529 4.470 -0.000 0.000 0.228 88 S C 0.664 175.263 174.600 -0.000 0.000 0.995 88 S CA 0.198 58.402 58.200 0.005 0.000 0.934 88 S CB 0.138 63.342 63.200 0.007 0.000 0.771 88 S HN 0.648 nan 8.310 nan 0.000 0.522 89 Q N 1.376 121.177 119.800 0.002 0.000 2.372 89 Q HA 0.489 4.829 4.340 -0.000 0.000 0.273 89 Q C -3.132 172.863 176.000 -0.007 0.000 1.078 89 Q CA -2.214 53.587 55.803 -0.004 0.000 0.806 89 Q CB 2.091 30.829 28.738 -0.001 0.000 1.332 89 Q HN 0.133 nan 8.270 nan 0.000 0.435 90 P HA 0.074 nan 4.420 nan 0.000 0.267 90 P C -0.728 176.560 177.300 -0.020 0.000 1.205 90 P CA 0.082 63.167 63.100 -0.025 0.000 0.765 90 P CB 0.553 32.234 31.700 -0.031 0.000 0.828 91 K N 3.526 123.911 120.400 -0.024 0.000 2.234 91 K HA 0.374 4.694 4.320 -0.000 0.000 0.277 91 K C -0.713 175.878 176.600 -0.015 0.000 1.038 91 K CA -0.612 55.666 56.287 -0.015 0.000 0.888 91 K CB 0.175 32.666 32.500 -0.014 0.000 1.091 91 K HN 0.316 nan 8.250 nan 0.000 0.467 92 I N 4.630 125.199 120.570 -0.002 0.000 2.321 92 I HA 0.166 4.335 4.170 -0.000 0.000 0.291 92 I C -0.753 175.380 176.117 0.027 0.000 0.998 92 I CA -0.585 60.720 61.300 0.008 0.000 1.227 92 I CB 1.764 39.769 38.000 0.010 0.000 1.368 92 I HN 0.212 nan 8.210 nan 0.000 0.466 93 V N 6.602 126.541 119.914 0.042 0.000 2.378 93 V HA 0.368 4.488 4.120 -0.000 0.000 0.288 93 V C 0.156 176.313 176.094 0.105 0.000 1.016 93 V CA -1.115 61.227 62.300 0.070 0.000 0.840 93 V CB 1.209 33.081 31.823 0.082 0.000 0.994 93 V HN 0.582 nan 8.190 nan 0.000 0.431 94 K N 2.966 123.432 120.400 0.109 0.000 2.295 94 K HA 0.168 4.488 4.320 -0.000 0.000 0.270 94 K C -0.531 176.206 176.600 0.228 0.000 1.011 94 K CA -0.377 55.999 56.287 0.149 0.000 0.953 94 K CB 1.030 33.590 32.500 0.100 0.000 0.956 94 K HN 0.692 nan 8.250 nan 0.000 0.477 95 W N 4.139 125.498 121.300 0.098 0.000 2.356 95 W HA 0.063 4.723 4.660 -0.000 0.000 0.311 95 W C -0.567 176.026 176.519 0.124 0.000 1.328 95 W CA -0.225 57.190 57.345 0.117 0.000 1.251 95 W CB 0.400 29.941 29.460 0.134 0.000 1.280 95 W HN 0.410 nan 8.180 nan 0.000 0.524 96 D N 5.872 126.057 120.400 -0.357 0.000 2.425 96 D HA 0.154 4.794 4.640 -0.000 0.000 0.240 96 D C 1.297 177.177 176.300 -0.700 0.000 1.080 96 D CA -0.533 53.180 54.000 -0.477 0.000 0.836 96 D CB 1.278 41.980 40.800 -0.164 0.000 1.125 96 D HN 0.682 nan 8.370 nan 0.000 0.525 97 R N 2.269 122.223 120.500 -0.911 0.000 2.237 97 R HA -0.012 4.327 4.340 -0.000 0.000 0.219 97 R C -0.011 176.207 176.300 -0.138 0.000 1.080 97 R CA 0.786 56.544 56.100 -0.570 0.000 0.995 97 R CB 0.142 30.136 30.300 -0.510 0.000 0.875 97 R HN 0.191 nan 8.270 nan 0.000 0.462 98 D N 0.187 120.504 120.400 -0.138 0.000 2.339 98 D HA 0.172 4.812 4.640 -0.000 0.000 0.217 98 D C 0.528 176.823 176.300 -0.008 0.000 1.050 98 D CA 0.518 54.490 54.000 -0.046 0.000 0.856 98 D CB 0.352 41.121 40.800 -0.052 0.000 0.922 98 D HN 0.295 nan 8.370 nan 0.000 0.518 99 M N 0.000 119.604 119.600 0.007 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.330 55.300 0.050 0.000 0.988 99 M CB 0.000 32.625 32.600 0.042 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411