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 3bvn_1_E 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 0.000 176.152 176.117 0.058 0.000 1.063 1 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 1 I CB 0.000 38.005 38.000 0.008 0.000 1.214 2 Q N 2.357 122.212 119.800 0.091 0.000 2.353 2 Q HA 0.669 5.008 4.340 -0.000 0.000 0.268 2 Q C -1.126 174.984 176.000 0.184 0.000 1.045 2 Q CA -0.716 55.194 55.803 0.180 0.000 0.811 2 Q CB 2.586 31.418 28.738 0.156 0.000 1.305 2 Q HN 0.174 nan 8.270 nan 0.000 0.447 3 R N 0.840 121.502 120.500 0.270 0.000 2.621 3 R HA 0.464 4.804 4.340 -0.000 0.000 0.292 3 R C -0.901 175.501 176.300 0.170 0.000 0.969 3 R CA -0.602 55.620 56.100 0.202 0.000 0.887 3 R CB 2.152 32.572 30.300 0.200 0.000 1.180 3 R HN 0.489 nan 8.270 nan 0.000 0.450 4 T N 4.934 119.549 114.554 0.101 0.000 2.817 4 T HA 0.223 4.573 4.350 -0.000 0.000 0.293 4 T C -2.127 172.574 174.700 0.002 0.000 0.964 4 T CA -1.217 60.901 62.100 0.030 0.000 1.085 4 T CB 0.999 69.895 68.868 0.047 0.000 0.921 4 T HN 0.332 nan 8.240 nan 0.000 0.502 5 P HA 0.210 nan 4.420 nan 0.000 0.271 5 P C -0.655 176.638 177.300 -0.012 0.000 1.216 5 P CA -0.461 62.613 63.100 -0.043 0.000 0.776 5 P CB 0.839 32.368 31.700 -0.285 0.000 0.881 6 K N 2.799 123.219 120.400 0.033 0.000 2.130 6 K HA 0.575 4.894 4.320 -0.000 0.000 0.268 6 K C -0.081 176.532 176.600 0.021 0.000 0.983 6 K CA -0.768 55.539 56.287 0.034 0.000 0.893 6 K CB 1.016 33.548 32.500 0.055 0.000 1.066 6 K HN 0.384 nan 8.250 nan 0.000 0.450 7 I N 2.060 122.656 120.570 0.043 0.000 2.545 7 I HA 0.288 4.458 4.170 -0.000 0.000 0.292 7 I C -0.571 175.632 176.117 0.144 0.000 1.040 7 I CA -0.680 60.660 61.300 0.067 0.000 1.068 7 I CB 1.676 39.693 38.000 0.029 0.000 1.251 7 I HN 0.591 nan 8.210 nan 0.000 0.424 8 Q N 4.083 124.030 119.800 0.245 0.000 2.323 8 Q HA 0.646 4.986 4.340 -0.000 0.000 0.271 8 Q C -1.322 174.936 176.000 0.430 0.000 1.048 8 Q CA -0.730 55.283 55.803 0.350 0.000 0.792 8 Q CB 3.562 32.543 28.738 0.405 0.000 1.280 8 Q HN 0.431 nan 8.270 nan 0.000 0.441 9 V N 3.942 124.086 119.914 0.384 0.000 2.409 9 V HA 0.601 4.720 4.120 -0.000 0.000 0.291 9 V C -1.017 175.363 176.094 0.476 0.000 1.020 9 V CA -0.628 61.836 62.300 0.272 0.000 0.848 9 V CB 0.227 32.184 31.823 0.223 0.000 0.990 9 V HN 0.742 nan 8.190 nan 0.000 0.430 10 Y N 1.771 122.181 120.300 0.184 0.000 2.764 10 Y HA 0.818 5.368 4.550 -0.000 0.000 0.331 10 Y C -0.343 175.600 175.900 0.071 0.000 1.280 10 Y CA -1.323 56.942 58.100 0.274 0.000 1.065 10 Y CB 1.140 39.721 38.460 0.201 0.000 1.319 10 Y HN 0.518 nan 8.280 nan 0.000 0.453 11 S N 0.404 116.307 115.700 0.338 0.000 2.537 11 S HA 0.456 4.926 4.470 -0.000 0.000 0.301 11 S C 0.613 175.352 174.600 0.233 0.000 1.092 11 S CA -0.702 57.599 58.200 0.168 0.000 1.048 11 S CB 2.307 65.719 63.200 0.352 0.000 1.053 11 S HN 1.022 nan 8.310 nan 0.000 0.501 12 R N 0.701 121.261 120.500 0.100 0.000 2.091 12 R HA -0.082 4.258 4.340 -0.000 0.000 0.238 12 R C 0.064 176.226 176.300 -0.231 0.000 1.136 12 R CA 1.360 57.400 56.100 -0.100 0.000 0.959 12 R CB -0.169 29.967 30.300 -0.274 0.000 0.856 12 R HN 0.773 nan 8.270 nan 0.000 0.437 13 H N -0.838 118.349 119.070 0.195 0.000 2.710 13 H HA 0.351 4.907 4.556 -0.000 0.000 0.361 13 H C -2.326 173.108 175.328 0.177 0.000 1.175 13 H CA -2.778 53.362 56.048 0.153 0.000 1.206 13 H CB 1.214 31.051 29.762 0.126 0.000 1.750 13 H HN -0.007 nan 8.280 nan 0.000 0.553 14 P HA 0.035 nan 4.420 nan 0.000 0.263 14 P C -0.649 176.783 177.300 0.220 0.000 1.195 14 P CA 0.021 63.248 63.100 0.211 0.000 0.762 14 P CB 0.240 32.026 31.700 0.143 0.000 0.799 15 A N 4.074 127.055 122.820 0.267 0.000 2.491 15 A HA 0.128 4.448 4.320 -0.000 0.000 0.261 15 A C 0.161 177.839 177.584 0.158 0.000 1.101 15 A CA 0.190 52.394 52.037 0.278 0.000 0.772 15 A CB -0.336 18.965 19.000 0.500 0.000 1.043 15 A HN 0.532 nan 8.150 nan 0.000 0.501 16 E N 2.853 123.111 120.200 0.096 0.000 2.220 16 E HA 0.157 4.507 4.350 -0.000 0.000 0.256 16 E C -0.973 175.640 176.600 0.023 0.000 0.881 16 E CA -0.978 55.453 56.400 0.052 0.000 0.766 16 E CB 1.012 30.731 29.700 0.032 0.000 1.187 16 E HN 0.714 nan 8.360 nan 0.000 0.419 17 N N 1.310 120.032 118.700 0.037 0.000 2.292 17 N HA -0.026 4.714 4.740 -0.000 0.000 0.258 17 N C 1.142 176.650 175.510 -0.004 0.000 1.261 17 N CA 1.667 54.732 53.050 0.025 0.000 0.845 17 N CB 0.732 39.244 38.487 0.043 0.000 1.064 17 N HN 0.909 nan 8.380 nan 0.000 0.471 18 G N 1.008 109.793 108.800 -0.024 0.000 2.225 18 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.254 18 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.254 18 G C -0.072 174.795 174.900 -0.055 0.000 0.988 18 G CA 0.121 45.202 45.100 -0.032 0.000 0.625 18 G HN 0.541 nan 8.290 nan 0.000 0.527 19 K N 0.897 121.252 120.400 -0.075 0.000 2.221 19 K HA 0.555 4.875 4.320 -0.000 0.000 0.258 19 K C 0.066 176.579 176.600 -0.146 0.000 0.944 19 K CA -0.373 55.864 56.287 -0.083 0.000 0.823 19 K CB 1.916 34.385 32.500 -0.052 0.000 1.113 19 K HN 0.122 nan 8.250 nan 0.000 0.431 20 S N 2.119 117.739 115.700 -0.132 0.000 2.558 20 S HA 0.030 4.500 4.470 -0.000 0.000 0.288 20 S C -0.050 174.458 174.600 -0.154 0.000 1.318 20 S CA 0.157 58.250 58.200 -0.178 0.000 1.056 20 S CB 0.079 63.204 63.200 -0.124 0.000 0.853 20 S HN 0.657 nan 8.310 nan 0.000 0.505 21 N N 1.389 119.940 118.700 -0.249 0.000 3.522 21 N HA 0.509 5.249 4.740 -0.000 0.000 0.328 21 N C -2.088 173.388 175.510 -0.056 0.000 1.623 21 N CA -0.576 52.460 53.050 -0.023 0.000 0.812 21 N CB 0.629 39.057 38.487 -0.098 0.000 2.008 21 N HN 0.499 nan 8.380 nan 0.000 0.601 22 F N 0.983 121.116 119.950 0.305 0.000 2.539 22 F HA 0.473 5.000 4.527 -0.000 0.000 0.318 22 F C -0.244 175.542 175.800 -0.024 0.000 1.135 22 F CA -0.701 57.411 58.000 0.187 0.000 0.915 22 F CB 1.566 40.594 39.000 0.047 0.000 1.176 22 F HN 0.213 nan 8.300 nan 0.000 0.440 23 L N 5.085 126.106 121.223 -0.337 0.000 2.292 23 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 23 L C -0.866 175.746 176.870 -0.429 0.000 1.065 23 L CA -0.147 54.151 54.840 -0.903 0.000 0.806 23 L CB 0.426 41.525 42.059 -1.601 0.000 1.175 23 L HN 0.464 nan 8.230 nan 0.000 0.431 24 N N 3.537 121.918 118.700 -0.530 0.000 2.269 24 N HA 0.429 5.169 4.740 -0.000 0.000 0.304 24 N C -1.537 173.681 175.510 -0.487 0.000 1.072 24 N CA -0.330 52.418 53.050 -0.504 0.000 0.802 24 N CB 1.901 39.852 38.487 -0.893 0.000 1.348 24 N HN 0.621 nan 8.380 nan 0.000 0.484 25 c N 3.368 121.880 118.600 -0.146 0.000 2.407 25 c HA 0.431 5.000 4.570 -0.000 0.000 0.328 25 c C -1.182 173.052 174.090 0.240 0.000 1.137 25 c CA -0.744 55.595 56.329 0.017 0.000 1.390 25 c CB -1.235 41.279 42.510 0.007 0.000 1.989 25 c HN 0.688 nan 8.230 nan 0.000 0.432 26 Y N 6.485 126.899 120.300 0.190 0.000 2.335 26 Y HA 0.596 5.146 4.550 -0.000 0.000 0.339 26 Y C -0.180 175.870 175.900 0.250 0.000 0.987 26 Y CA -0.677 57.598 58.100 0.291 0.000 1.140 26 Y CB 1.387 40.088 38.460 0.402 0.000 1.173 26 Y HN 0.650 nan 8.280 nan 0.000 0.486 27 V N 4.030 123.885 119.914 -0.100 0.000 2.378 27 V HA 0.868 4.988 4.120 -0.000 0.000 0.288 27 V C -0.507 175.544 176.094 -0.070 0.000 1.016 27 V CA -0.232 61.993 62.300 -0.126 0.000 0.840 27 V CB 0.524 32.246 31.823 -0.167 0.000 0.994 27 V HN 0.826 nan 8.190 nan 0.000 0.431 28 S N 2.433 118.088 115.700 -0.075 0.000 2.704 28 S HA 0.887 5.357 4.470 -0.000 0.000 0.296 28 S C 0.756 175.486 174.600 0.217 0.000 1.138 28 S CA -0.220 58.022 58.200 0.070 0.000 0.875 28 S CB 1.321 64.405 63.200 -0.194 0.000 1.151 28 S HN 2.601 nan 8.310 nan 0.000 0.500 29 G N 0.510 109.401 108.800 0.151 0.000 2.273 29 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.280 29 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.280 29 G C -0.318 174.685 174.900 0.172 0.000 1.047 29 G CA 0.649 45.821 45.100 0.119 0.000 0.869 29 G HN 1.550 nan 8.290 nan 0.000 0.502 30 F N -1.438 118.582 119.950 0.117 0.000 2.522 30 F HA 0.890 5.417 4.527 -0.000 0.000 0.324 30 F C -0.221 175.767 175.800 0.312 0.000 1.077 30 F CA -2.015 56.027 58.000 0.070 0.000 0.944 30 F CB 1.556 40.444 39.000 -0.187 0.000 1.175 30 F HN 0.167 nan 8.300 nan 0.000 0.468 31 H N 2.649 121.951 119.070 0.387 0.000 3.026 31 H HA 0.426 4.982 4.556 -0.000 0.000 0.352 31 H C -2.836 172.772 175.328 0.466 0.000 1.090 31 H CA -1.659 54.646 56.048 0.428 0.000 1.268 31 H CB 2.985 32.891 29.762 0.239 0.000 1.816 31 H HN 0.498 nan 8.280 nan 0.000 0.518 32 P HA 0.014 nan 4.420 nan 0.000 0.293 32 P C 0.402 177.743 177.300 0.068 0.000 1.298 32 P CA -0.117 62.998 63.100 0.024 0.000 0.757 32 P CB 0.817 32.533 31.700 0.027 0.000 1.262 33 S N -2.483 112.969 115.700 -0.413 0.000 2.461 33 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 33 S C 0.409 174.971 174.600 -0.062 0.000 1.005 33 S CA 0.353 58.225 58.200 -0.547 0.000 0.942 33 S CB -0.935 61.472 63.200 -1.322 0.000 0.776 33 S HN 0.298 nan 8.310 nan 0.000 0.514 34 D N 1.710 122.064 120.400 -0.077 0.000 2.346 34 D HA 0.503 5.142 4.640 -0.000 0.000 0.260 34 D C -0.572 175.713 176.300 -0.026 0.000 1.252 34 D CA 0.314 54.276 54.000 -0.064 0.000 0.895 34 D CB 0.615 41.359 40.800 -0.093 0.000 1.097 34 D HN 0.433 nan 8.370 nan 0.000 0.489 35 I N 0.852 121.399 120.570 -0.040 0.000 2.894 35 I HA 0.283 4.453 4.170 -0.000 0.000 0.302 35 I C -1.231 174.802 176.117 -0.141 0.000 1.188 35 I CA -0.868 60.380 61.300 -0.088 0.000 1.014 35 I CB 2.257 40.066 38.000 -0.318 0.000 1.242 35 I HN 0.087 nan 8.210 nan 0.000 0.430 36 E N 5.849 125.951 120.200 -0.164 0.000 2.155 36 E HA 0.585 4.934 4.350 -0.000 0.000 0.264 36 E C -1.932 174.504 176.600 -0.273 0.000 0.886 36 E CA -0.601 55.697 56.400 -0.170 0.000 0.752 36 E CB 1.790 31.423 29.700 -0.111 0.000 1.133 36 E HN 0.421 nan 8.360 nan 0.000 0.414 37 V N 4.285 123.958 119.914 -0.401 0.000 2.656 37 V HA 0.482 4.602 4.120 -0.000 0.000 0.307 37 V C -0.526 175.342 176.094 -0.375 0.000 1.051 37 V CA -0.896 61.053 62.300 -0.585 0.000 0.893 37 V CB 2.032 33.013 31.823 -1.403 0.000 0.999 37 V HN 0.709 nan 8.190 nan 0.000 0.426 38 D N 2.914 123.169 120.400 -0.242 0.000 2.732 38 D HA 0.606 5.246 4.640 -0.000 0.000 0.229 38 D C -1.080 175.169 176.300 -0.084 0.000 1.152 38 D CA -0.355 53.577 54.000 -0.114 0.000 0.854 38 D CB 3.001 43.757 40.800 -0.074 0.000 1.590 38 D HN 0.311 nan 8.370 nan 0.000 0.468 39 L N 1.542 122.741 121.223 -0.040 0.000 2.317 39 L HA 0.535 4.875 4.340 -0.000 0.000 0.281 39 L C -0.496 176.379 176.870 0.008 0.000 1.024 39 L CA -0.725 54.097 54.840 -0.029 0.000 0.810 39 L CB 1.404 43.433 42.059 -0.051 0.000 1.240 39 L HN 0.119 nan 8.230 nan 0.000 0.427 40 L N 3.087 124.335 121.223 0.040 0.000 2.346 40 L HA 0.545 4.885 4.340 -0.000 0.000 0.276 40 L C -0.547 176.362 176.870 0.066 0.000 1.006 40 L CA -0.792 54.073 54.840 0.041 0.000 0.817 40 L CB 2.014 44.080 42.059 0.012 0.000 1.272 40 L HN 0.428 nan 8.230 nan 0.000 0.421 41 K N 2.977 123.374 120.400 -0.006 0.000 2.394 41 K HA 0.339 4.659 4.320 -0.000 0.000 0.260 41 K C -0.128 176.368 176.600 -0.173 0.000 0.967 41 K CA -0.250 55.933 56.287 -0.173 0.000 0.855 41 K CB 0.656 33.159 32.500 0.004 0.000 1.101 41 K HN 0.507 nan 8.250 nan 0.000 0.433 42 N N 3.810 122.358 118.700 -0.254 0.000 2.716 42 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 42 N C 0.615 176.081 175.510 -0.074 0.000 1.033 42 N CA 1.674 54.640 53.050 -0.140 0.000 0.727 42 N CB -1.267 37.154 38.487 -0.110 0.000 0.950 42 N HN 1.096 nan 8.380 nan 0.000 0.541 43 G N -1.598 107.167 108.800 -0.058 0.000 2.268 43 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.240 43 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.240 43 G C -0.034 174.851 174.900 -0.024 0.000 1.010 43 G CA 0.553 45.634 45.100 -0.031 0.000 0.618 43 G HN 0.496 nan 8.290 nan 0.000 0.516 44 E N 0.446 120.629 120.200 -0.028 0.000 2.216 44 E HA 0.590 4.940 4.350 -0.000 0.000 0.279 44 E C 0.573 177.168 176.600 -0.007 0.000 0.997 44 E CA -0.801 55.589 56.400 -0.017 0.000 0.817 44 E CB 0.701 30.392 29.700 -0.015 0.000 1.096 44 E HN 0.404 nan 8.360 nan 0.000 0.393 45 R N 3.877 124.373 120.500 -0.006 0.000 2.473 45 R HA 0.031 4.371 4.340 -0.000 0.000 0.315 45 R C -0.468 175.836 176.300 0.006 0.000 0.972 45 R CA 0.023 56.121 56.100 -0.003 0.000 1.047 45 R CB -0.053 30.242 30.300 -0.008 0.000 0.932 45 R HN 0.546 nan 8.270 nan 0.000 0.411 46 I N 5.335 125.914 120.570 0.014 0.000 2.452 46 I HA -0.028 4.141 4.170 -0.000 0.000 0.287 46 I C 1.157 177.279 176.117 0.009 0.000 1.079 46 I CA -0.006 61.306 61.300 0.021 0.000 1.387 46 I CB 1.402 39.420 38.000 0.030 0.000 1.404 46 I HN 0.713 nan 8.210 nan 0.000 0.522 47 E N 5.285 125.489 120.200 0.007 0.000 2.230 47 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 47 E C 0.474 177.071 176.600 -0.004 0.000 0.987 47 E CA 0.532 56.934 56.400 0.003 0.000 0.841 47 E CB -0.001 29.700 29.700 0.002 0.000 0.783 47 E HN 0.577 nan 8.360 nan 0.000 0.481 48 K N 1.219 121.612 120.400 -0.011 0.000 2.222 48 K HA 0.364 4.684 4.320 -0.000 0.000 0.243 48 K C -0.558 176.010 176.600 -0.052 0.000 1.160 48 K CA -0.159 56.111 56.287 -0.029 0.000 1.090 48 K CB 0.630 33.115 32.500 -0.024 0.000 1.694 48 K HN -0.275 nan 8.250 nan 0.000 0.361 49 V N 2.678 122.560 119.914 -0.052 0.000 2.444 49 V HA 0.232 4.351 4.120 -0.000 0.000 0.294 49 V C -0.319 175.684 176.094 -0.152 0.000 1.022 49 V CA -0.736 61.517 62.300 -0.078 0.000 0.850 49 V CB 1.442 33.282 31.823 0.029 0.000 0.992 49 V HN 0.678 nan 8.190 nan 0.000 0.426 50 E N 2.897 122.845 120.200 -0.419 0.000 2.232 50 E HA 0.699 5.049 4.350 -0.000 0.000 0.264 50 E C -1.245 174.950 176.600 -0.675 0.000 0.973 50 E CA -0.751 55.303 56.400 -0.576 0.000 0.849 50 E CB 2.179 31.457 29.700 -0.703 0.000 1.198 50 E HN 0.952 nan 8.360 nan 0.000 0.407 51 H N -2.479 116.306 119.070 -0.475 0.000 2.961 51 H HA 0.415 4.971 4.556 -0.000 0.000 0.371 51 H C -0.682 174.601 175.328 -0.075 0.000 1.190 51 H CA -1.042 54.759 56.048 -0.411 0.000 1.138 51 H CB 0.850 30.002 29.762 -1.017 0.000 1.816 51 H HN 0.417 nan 8.280 nan 0.000 0.551 52 S N 0.719 116.537 115.700 0.197 0.000 2.617 52 S HA 0.127 4.596 4.470 -0.000 0.000 0.259 52 S C -0.256 174.443 174.600 0.164 0.000 1.301 52 S CA -0.760 57.542 58.200 0.171 0.000 0.984 52 S CB 0.428 63.744 63.200 0.193 0.000 0.954 52 S HN 0.698 nan 8.310 nan 0.000 0.572 53 D N 0.701 121.164 120.400 0.105 0.000 2.345 53 D HA 0.186 4.826 4.640 -0.000 0.000 0.247 53 D C -0.021 176.319 176.300 0.066 0.000 1.108 53 D CA -0.346 53.706 54.000 0.088 0.000 0.894 53 D CB 0.739 41.567 40.800 0.047 0.000 1.203 53 D HN 0.464 nan 8.370 nan 0.000 0.430 54 L N 2.129 123.395 121.223 0.072 0.000 2.584 54 L HA 0.046 4.386 4.340 -0.000 0.000 0.272 54 L C 0.158 177.032 176.870 0.006 0.000 1.195 54 L CA 0.945 55.816 54.840 0.052 0.000 0.920 54 L CB 0.204 42.304 42.059 0.068 0.000 1.173 54 L HN 0.250 nan 8.230 nan 0.000 0.489 55 S N 4.191 119.775 115.700 -0.193 0.000 2.704 55 S HA 0.887 5.356 4.470 -0.000 0.000 0.296 55 S C -0.876 173.484 174.600 -0.400 0.000 1.138 55 S CA -0.549 57.420 58.200 -0.386 0.000 0.875 55 S CB 0.948 63.799 63.200 -0.582 0.000 1.151 55 S HN 0.522 nan 8.310 nan 0.000 0.500 56 F N -0.778 119.005 119.950 -0.278 0.000 2.692 56 F HA 0.859 5.386 4.527 -0.000 0.000 0.320 56 F C -0.180 175.664 175.800 0.072 0.000 1.123 56 F CA -0.961 56.931 58.000 -0.180 0.000 0.961 56 F CB 0.926 39.715 39.000 -0.353 0.000 1.383 56 F HN 0.421 nan 8.300 nan 0.000 0.483 57 S N 0.229 116.130 115.700 0.335 0.000 2.745 57 S HA 0.331 4.801 4.470 -0.000 0.000 0.292 57 S C 0.884 175.491 174.600 0.012 0.000 1.127 57 S CA -0.893 57.405 58.200 0.163 0.000 1.007 57 S CB 1.459 64.731 63.200 0.121 0.000 1.165 57 S HN 0.621 nan 8.310 nan 0.000 0.544 58 K N 1.356 121.695 120.400 -0.103 0.000 2.089 58 K HA -0.180 4.140 4.320 -0.000 0.000 0.210 58 K C 1.153 177.517 176.600 -0.393 0.000 1.048 58 K CA 1.895 58.027 56.287 -0.257 0.000 0.926 58 K CB -0.559 31.840 32.500 -0.168 0.000 0.714 58 K HN 0.697 nan 8.250 nan 0.000 0.448 59 D N -1.801 118.486 120.400 -0.188 0.000 2.352 59 D HA -0.151 4.488 4.640 -0.000 0.000 0.232 59 D C 0.027 176.343 176.300 0.026 0.000 1.055 59 D CA 0.107 54.046 54.000 -0.103 0.000 0.891 59 D CB -0.538 40.257 40.800 -0.008 0.000 0.897 59 D HN 0.367 nan 8.370 nan 0.000 0.529 60 W N 0.226 121.488 121.300 -0.062 0.000 2.046 60 W HA -0.266 4.394 4.660 -0.000 0.000 0.263 60 W C 0.146 176.447 176.519 -0.363 0.000 1.048 60 W CA 0.402 57.587 57.345 -0.267 0.000 0.474 60 W CB -2.567 26.682 29.460 -0.351 0.000 2.069 60 W HN 0.191 nan 8.180 nan 0.000 1.264 61 S N 0.378 116.075 115.700 -0.006 0.000 2.565 61 S HA 0.638 5.108 4.470 -0.000 0.000 0.274 61 S C -0.164 174.320 174.600 -0.194 0.000 1.309 61 S CA -0.783 57.363 58.200 -0.089 0.000 1.043 61 S CB 0.800 64.018 63.200 0.030 0.000 0.939 61 S HN 0.065 nan 8.310 nan 0.000 0.504 62 F N 2.249 122.002 119.950 -0.328 0.000 2.418 62 F HA 0.468 4.995 4.527 -0.000 0.000 0.341 62 F C 0.308 175.762 175.800 -0.575 0.000 1.120 62 F CA -0.380 57.260 58.000 -0.600 0.000 1.232 62 F CB 0.447 38.788 39.000 -1.097 0.000 1.175 62 F HN 0.747 nan 8.300 nan 0.000 0.569 63 Y N 0.425 120.742 120.300 0.028 0.000 2.513 63 Y HA 0.827 5.376 4.550 -0.000 0.000 0.340 63 Y C -2.033 174.066 175.900 0.332 0.000 1.055 63 Y CA -1.926 56.280 58.100 0.177 0.000 1.020 63 Y CB 1.058 39.588 38.460 0.117 0.000 1.301 63 Y HN 0.498 nan 8.280 nan 0.000 0.453 64 L N 4.057 125.619 121.223 0.564 0.000 2.466 64 L HA 0.520 4.860 4.340 -0.000 0.000 0.258 64 L C -1.704 175.508 176.870 0.570 0.000 0.973 64 L CA -1.109 54.028 54.840 0.494 0.000 0.826 64 L CB 2.645 44.976 42.059 0.452 0.000 1.372 64 L HN 0.754 nan 8.230 nan 0.000 0.409 65 L N 2.421 123.945 121.223 0.503 0.000 2.298 65 L HA 0.517 4.857 4.340 -0.000 0.000 0.284 65 L C -1.375 175.738 176.870 0.405 0.000 1.013 65 L CA 0.047 55.200 54.840 0.520 0.000 0.824 65 L CB 0.749 43.047 42.059 0.397 0.000 1.221 65 L HN 0.253 nan 8.230 nan 0.000 0.418 66 Y N 5.738 126.213 120.300 0.291 0.000 2.330 66 Y HA 0.591 5.141 4.550 -0.000 0.000 0.336 66 Y C -0.421 175.603 175.900 0.206 0.000 1.036 66 Y CA -0.186 58.036 58.100 0.202 0.000 1.125 66 Y CB 1.181 39.682 38.460 0.069 0.000 1.194 66 Y HN 0.605 nan 8.280 nan 0.000 0.469 67 Y N -0.732 119.633 120.300 0.108 0.000 2.655 67 Y HA 0.848 5.398 4.550 -0.000 0.000 0.336 67 Y C -0.848 175.083 175.900 0.052 0.000 1.154 67 Y CA -1.416 56.709 58.100 0.041 0.000 1.055 67 Y CB 1.840 40.334 38.460 0.058 0.000 1.295 67 Y HN 0.514 nan 8.280 nan 0.000 0.465 68 T N 0.083 114.725 114.554 0.147 0.000 2.830 68 T HA 0.266 4.616 4.350 -0.000 0.000 0.322 68 T C -1.878 172.798 174.700 -0.040 0.000 1.501 68 T CA -0.770 61.347 62.100 0.028 0.000 1.036 68 T CB 1.598 70.422 68.868 -0.073 0.000 1.379 68 T HN 0.795 nan 8.240 nan 0.000 0.493 69 E N 1.705 121.802 120.200 -0.172 0.000 2.338 69 E HA 0.528 4.878 4.350 -0.000 0.000 0.272 69 E C -0.896 175.644 176.600 -0.100 0.000 1.029 69 E CA -0.213 55.940 56.400 -0.412 0.000 0.872 69 E CB 0.682 30.133 29.700 -0.414 0.000 1.015 69 E HN 0.423 nan 8.360 nan 0.000 0.417 70 F N -0.945 118.766 119.950 -0.399 0.000 2.654 70 F HA 0.425 4.952 4.527 -0.000 0.000 0.308 70 F C -1.200 174.458 175.800 -0.237 0.000 1.108 70 F CA -1.189 56.627 58.000 -0.306 0.000 0.957 70 F CB 1.250 39.956 39.000 -0.490 0.000 1.309 70 F HN 0.029 nan 8.300 nan 0.000 0.446 71 T N 4.711 119.035 114.554 -0.383 0.000 2.893 71 T HA 0.431 4.781 4.350 -0.000 0.000 0.324 71 T C -2.768 171.725 174.700 -0.346 0.000 1.082 71 T CA -1.114 60.729 62.100 -0.428 0.000 0.983 71 T CB 1.058 69.821 68.868 -0.174 0.000 1.005 71 T HN 0.483 nan 8.240 nan 0.000 0.475 72 P HA 0.240 nan 4.420 nan 0.000 0.268 72 P C -0.340 177.011 177.300 0.084 0.000 1.205 72 P CA -0.113 62.939 63.100 -0.080 0.000 0.771 72 P CB 0.726 32.403 31.700 -0.039 0.000 0.858 73 T N -2.259 112.425 114.554 0.216 0.000 2.841 73 T HA 0.297 4.647 4.350 -0.000 0.000 0.296 73 T C 1.043 175.843 174.700 0.166 0.000 1.166 73 T CA -0.715 61.471 62.100 0.144 0.000 1.007 73 T CB 1.624 70.559 68.868 0.112 0.000 1.253 73 T HN 0.455 nan 8.240 nan 0.000 0.511 74 E N 0.450 120.713 120.200 0.104 0.000 2.216 74 E HA -0.002 4.347 4.350 -0.000 0.000 0.192 74 E C 1.720 178.368 176.600 0.081 0.000 0.988 74 E CA 0.219 56.671 56.400 0.086 0.000 0.834 74 E CB 0.045 29.775 29.700 0.051 0.000 0.772 74 E HN 0.460 nan 8.360 nan 0.000 0.479 75 K N 1.094 121.537 120.400 0.072 0.000 1.984 75 K HA -0.042 4.278 4.320 -0.000 0.000 0.209 75 K C 0.226 176.854 176.600 0.045 0.000 1.046 75 K CA 0.840 57.156 56.287 0.049 0.000 0.934 75 K CB -0.257 32.264 32.500 0.035 0.000 0.717 75 K HN 0.200 nan 8.250 nan 0.000 0.438 76 D N 2.540 122.976 120.400 0.059 0.000 2.493 76 D HA -0.022 4.617 4.640 -0.000 0.000 0.240 76 D C 0.045 176.321 176.300 -0.040 0.000 1.142 76 D CA 0.730 54.713 54.000 -0.029 0.000 0.872 76 D CB 0.687 41.468 40.800 -0.032 0.000 1.173 76 D HN 0.056 nan 8.370 nan 0.000 0.467 77 E N 1.758 121.849 120.200 -0.183 0.000 2.156 77 E HA 0.262 4.612 4.350 -0.000 0.000 0.279 77 E C -0.740 175.700 176.600 -0.267 0.000 0.965 77 E CA -0.527 55.823 56.400 -0.083 0.000 0.789 77 E CB 1.171 30.849 29.700 -0.038 0.000 1.098 77 E HN 0.326 nan 8.360 nan 0.000 0.397 78 Y N 0.313 120.753 120.300 0.233 0.000 2.446 78 Y HA 0.625 5.175 4.550 -0.000 0.000 0.345 78 Y C 0.258 176.244 175.900 0.143 0.000 0.984 78 Y CA -0.621 57.566 58.100 0.144 0.000 1.058 78 Y CB 2.203 40.700 38.460 0.062 0.000 1.220 78 Y HN 0.581 nan 8.280 nan 0.000 0.455 79 A N 0.807 123.750 122.820 0.206 0.000 2.588 79 A HA 0.743 5.063 4.320 -0.000 0.000 0.290 79 A C -1.805 175.814 177.584 0.058 0.000 1.136 79 A CA -0.743 51.374 52.037 0.134 0.000 0.681 79 A CB 1.179 20.234 19.000 0.092 0.000 1.282 79 A HN 0.800 nan 8.150 nan 0.000 0.421 80 c N 0.189 118.809 118.600 0.034 0.000 2.455 80 c HA 0.856 5.426 4.570 -0.000 0.000 0.320 80 c C -0.147 173.924 174.090 -0.033 0.000 1.226 80 c CA -0.460 55.858 56.329 -0.019 0.000 1.569 80 c CB 0.787 43.284 42.510 -0.022 0.000 2.200 80 c HN 0.881 nan 8.230 nan 0.000 0.491 81 R N 4.439 124.898 120.500 -0.069 0.000 2.409 81 R HA 0.751 5.091 4.340 -0.000 0.000 0.313 81 R C -1.726 174.500 176.300 -0.123 0.000 0.953 81 R CA -0.295 55.762 56.100 -0.073 0.000 0.849 81 R CB 1.303 31.569 30.300 -0.057 0.000 1.171 81 R HN 0.655 nan 8.270 nan 0.000 0.458 82 V N 4.245 124.089 119.914 -0.115 0.000 2.604 82 V HA 0.430 4.550 4.120 -0.000 0.000 0.305 82 V C -0.455 175.576 176.094 -0.105 0.000 1.043 82 V CA -0.875 61.331 62.300 -0.156 0.000 0.888 82 V CB 1.881 33.598 31.823 -0.177 0.000 0.995 82 V HN 0.833 nan 8.190 nan 0.000 0.429 83 N N 2.012 120.648 118.700 -0.107 0.000 2.295 83 N HA 0.512 5.251 4.740 -0.000 0.000 0.293 83 N C -1.557 173.949 175.510 -0.007 0.000 1.040 83 N CA -0.526 52.493 53.050 -0.051 0.000 0.840 83 N CB 1.416 39.867 38.487 -0.059 0.000 1.468 83 N HN 0.899 nan 8.380 nan 0.000 0.478 84 H N 2.212 121.223 119.070 -0.098 0.000 3.008 84 H HA 0.131 4.687 4.556 -0.000 0.000 0.354 84 H C -0.023 175.284 175.328 -0.034 0.000 1.252 84 H CA -0.518 55.481 56.048 -0.081 0.000 1.117 84 H CB 2.089 31.796 29.762 -0.091 0.000 1.857 84 H HN 0.340 nan 8.280 nan 0.000 0.547 85 V N 2.384 122.048 119.914 -0.417 0.000 2.720 85 V HA -0.177 3.943 4.120 -0.000 0.000 0.256 85 V C 1.853 177.946 176.094 -0.002 0.000 1.082 85 V CA 2.792 64.972 62.300 -0.199 0.000 1.101 85 V CB -0.614 31.054 31.823 -0.258 0.000 0.693 85 V HN 0.878 nan 8.190 nan 0.000 0.479 86 T N -2.080 112.589 114.554 0.192 0.000 3.129 86 T HA 0.253 4.603 4.350 -0.000 0.000 0.251 86 T C 0.458 175.231 174.700 0.122 0.000 1.117 86 T CA 0.007 62.222 62.100 0.193 0.000 1.034 86 T CB -0.340 68.690 68.868 0.271 0.000 0.968 86 T HN 0.350 nan 8.240 nan 0.000 0.526 87 L N 2.343 123.627 121.223 0.102 0.000 2.282 87 L HA 0.402 4.742 4.340 -0.000 0.000 0.288 87 L C 1.631 178.519 176.870 0.029 0.000 1.033 87 L CA -0.778 54.096 54.840 0.056 0.000 0.807 87 L CB 1.656 43.743 42.059 0.046 0.000 1.209 87 L HN 0.149 nan 8.230 nan 0.000 0.423 88 S N 1.843 117.557 115.700 0.022 0.000 2.383 88 S HA -0.144 4.326 4.470 -0.000 0.000 0.229 88 S C 0.485 175.088 174.600 0.006 0.000 1.030 88 S CA 0.698 58.905 58.200 0.013 0.000 1.002 88 S CB -0.274 62.934 63.200 0.012 0.000 0.829 88 S HN 0.775 nan 8.310 nan 0.000 0.467 89 Q N -0.342 119.461 119.800 0.005 0.000 2.534 89 Q HA 0.598 4.938 4.340 -0.000 0.000 0.290 89 Q C -3.586 172.411 176.000 -0.005 0.000 0.991 89 Q CA -2.550 53.252 55.803 -0.002 0.000 0.783 89 Q CB 0.711 29.448 28.738 -0.002 0.000 1.470 89 Q HN -0.063 nan 8.270 nan 0.000 0.406 90 P HA 0.059 nan 4.420 nan 0.000 0.265 90 P C -1.141 176.149 177.300 -0.017 0.000 1.193 90 P CA 0.106 63.193 63.100 -0.021 0.000 0.765 90 P CB 0.464 32.147 31.700 -0.029 0.000 0.823 91 K N 3.165 123.552 120.400 -0.022 0.000 2.183 91 K HA 0.454 4.774 4.320 -0.000 0.000 0.274 91 K C -0.269 176.320 176.600 -0.017 0.000 1.009 91 K CA -0.508 55.770 56.287 -0.014 0.000 0.888 91 K CB 0.721 33.214 32.500 -0.013 0.000 1.078 91 K HN 0.433 nan 8.250 nan 0.000 0.459 92 I N 3.409 123.977 120.570 -0.003 0.000 2.389 92 I HA 0.214 4.384 4.170 -0.000 0.000 0.288 92 I C -0.650 175.481 176.117 0.023 0.000 0.999 92 I CA -1.061 60.241 61.300 0.004 0.000 1.129 92 I CB 1.831 39.835 38.000 0.006 0.000 1.288 92 I HN 0.143 nan 8.210 nan 0.000 0.444 93 V N 6.709 126.644 119.914 0.035 0.000 2.334 93 V HA 0.271 4.391 4.120 -0.000 0.000 0.281 93 V C 0.193 176.347 176.094 0.100 0.000 1.016 93 V CA -0.936 61.403 62.300 0.064 0.000 0.832 93 V CB 1.184 33.050 31.823 0.071 0.000 0.999 93 V HN 0.643 nan 8.190 nan 0.000 0.439 94 K N 3.627 124.090 120.400 0.105 0.000 2.401 94 K HA 0.100 4.419 4.320 -0.000 0.000 0.278 94 K C -0.322 176.414 176.600 0.226 0.000 1.018 94 K CA -0.290 56.087 56.287 0.149 0.000 0.981 94 K CB 0.866 33.429 32.500 0.104 0.000 0.933 94 K HN 0.678 nan 8.250 nan 0.000 0.477 95 W N 4.191 125.543 121.300 0.088 0.000 2.303 95 W HA 0.034 4.694 4.660 -0.000 0.000 0.318 95 W C -0.489 176.097 176.519 0.112 0.000 1.362 95 W CA -0.036 57.370 57.345 0.103 0.000 1.234 95 W CB 0.387 29.918 29.460 0.119 0.000 1.248 95 W HN 0.473 nan 8.180 nan 0.000 0.546 96 D N 5.645 125.896 120.400 -0.250 0.000 2.549 96 D HA 0.179 4.818 4.640 -0.000 0.000 0.251 96 D C 1.167 177.115 176.300 -0.586 0.000 1.153 96 D CA -0.647 53.117 54.000 -0.394 0.000 0.861 96 D CB 1.274 41.999 40.800 -0.125 0.000 1.207 96 D HN 0.640 nan 8.370 nan 0.000 0.543 97 R N 2.265 122.288 120.500 -0.796 0.000 2.285 97 R HA -0.026 4.314 4.340 -0.000 0.000 0.213 97 R C 0.083 176.297 176.300 -0.145 0.000 1.068 97 R CA 0.579 56.403 56.100 -0.461 0.000 1.004 97 R CB 0.067 30.117 30.300 -0.417 0.000 0.873 97 R HN 0.180 nan 8.270 nan 0.000 0.467 98 D N 1.186 121.502 120.400 -0.139 0.000 2.317 98 D HA 0.037 4.677 4.640 -0.000 0.000 0.211 98 D C 0.990 177.280 176.300 -0.017 0.000 0.966 98 D CA 1.146 55.112 54.000 -0.057 0.000 0.876 98 D CB 0.244 41.010 40.800 -0.056 0.000 0.927 98 D HN 0.434 nan 8.370 nan 0.000 0.519 99 M N 0.000 119.597 119.600 -0.006 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.324 55.300 0.040 0.000 0.988 99 M CB 0.000 32.618 32.600 0.030 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411