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 1xxs_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGVYGcNcG VGGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWKDK TIVcGENNSc XLKELcEcDK DATA SEQUENCE AVAIcLRENL DTYNKKYRYN YLKXPAcKKA DPc 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.685 174.600 0.141 0.000 1.055 1 S CA 0.000 58.253 58.200 0.089 0.000 1.107 1 S CB 0.000 63.238 63.200 0.064 0.000 0.593 2 L N 0.154 121.475 121.223 0.163 0.000 2.089 2 L HA -0.103 4.238 4.340 0.001 0.000 0.213 2 L C 2.318 179.267 176.870 0.132 0.000 1.079 2 L CA 2.426 57.362 54.840 0.161 0.000 0.758 2 L CB -0.656 41.493 42.059 0.150 0.000 0.891 2 L HN 0.741 nan 8.230 nan 0.000 0.433 3 F N 1.208 121.169 119.950 0.018 0.000 2.102 3 F HA -0.218 4.310 4.527 0.001 0.000 0.298 3 F C 2.320 178.124 175.800 0.006 0.000 1.105 3 F CA 1.794 59.797 58.000 0.003 0.000 1.239 3 F CB -0.024 38.964 39.000 -0.019 0.000 0.991 3 F HN -0.013 nan 8.300 nan 0.000 0.474 4 E N 0.451 120.648 120.200 -0.005 0.000 2.077 4 E HA -0.203 4.147 4.350 0.001 0.000 0.193 4 E C 1.998 178.571 176.600 -0.046 0.000 0.989 4 E CA 1.379 57.755 56.400 -0.040 0.000 0.800 4 E CB -0.764 28.764 29.700 -0.287 0.000 0.746 4 E HN 0.414 nan 8.360 nan 0.000 0.452 5 L N 0.373 121.606 121.223 0.016 0.000 2.012 5 L HA -0.096 4.245 4.340 0.001 0.000 0.210 5 L C 2.088 178.899 176.870 -0.099 0.000 1.073 5 L CA 2.436 57.278 54.840 0.003 0.000 0.748 5 L CB -1.012 41.116 42.059 0.114 0.000 0.891 5 L HN 0.199 nan 8.230 nan 0.000 0.431 6 G N -1.191 107.536 108.800 -0.121 0.000 2.408 6 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 6 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 6 G C 1.717 176.498 174.900 -0.199 0.000 1.150 6 G CA 0.732 45.749 45.100 -0.137 0.000 0.776 6 G HN 0.427 nan 8.290 nan 0.000 0.542 7 K N -0.324 119.894 120.400 -0.302 0.000 2.026 7 K HA 0.003 4.323 4.320 0.001 0.000 0.208 7 K C 2.602 179.112 176.600 -0.150 0.000 1.048 7 K CA 1.148 57.276 56.287 -0.266 0.000 0.929 7 K CB -0.221 32.087 32.500 -0.319 0.000 0.713 7 K HN 0.270 nan 8.250 nan 0.000 0.439 8 M N 0.366 119.888 119.600 -0.129 0.000 2.117 8 M HA -0.185 4.296 4.480 0.001 0.000 0.262 8 M C 2.135 178.344 176.300 -0.152 0.000 1.065 8 M CA 1.557 56.761 55.300 -0.159 0.000 1.114 8 M CB -0.267 32.176 32.600 -0.261 0.000 1.361 8 M HN 0.188 nan 8.290 nan 0.000 0.408 9 I N -0.099 120.372 120.570 -0.165 0.000 2.202 9 I HA -0.291 3.879 4.170 0.001 0.000 0.242 9 I C 2.392 178.447 176.117 -0.103 0.000 1.091 9 I CA 0.818 62.020 61.300 -0.163 0.000 1.368 9 I CB -0.374 37.515 38.000 -0.185 0.000 1.058 9 I HN 0.255 nan 8.210 nan 0.000 0.410 10 L N 0.768 121.925 121.223 -0.110 0.000 2.012 10 L HA -0.270 4.071 4.340 0.001 0.000 0.210 10 L C 2.523 179.300 176.870 -0.153 0.000 1.073 10 L CA 1.923 56.697 54.840 -0.110 0.000 0.748 10 L CB -0.687 41.294 42.059 -0.131 0.000 0.891 10 L HN 0.247 nan 8.230 nan 0.000 0.431 11 Q N -0.850 118.807 119.800 -0.239 0.000 2.050 11 Q HA -0.199 4.142 4.340 0.001 0.000 0.202 11 Q C 2.119 178.036 176.000 -0.138 0.000 0.980 11 Q CA 1.774 57.342 55.803 -0.391 0.000 0.840 11 Q CB -0.235 28.052 28.738 -0.752 0.000 0.898 11 Q HN 0.569 nan 8.270 nan 0.000 0.424 12 E N 0.393 120.575 120.200 -0.031 0.000 2.072 12 E HA -0.061 4.290 4.350 0.001 0.000 0.190 12 E C 1.294 177.914 176.600 0.035 0.000 0.982 12 E CA 1.215 57.661 56.400 0.076 0.000 0.803 12 E CB 0.001 29.718 29.700 0.028 0.000 0.755 12 E HN 0.431 nan 8.360 nan 0.000 0.453 16 K N 1.009 121.372 120.400 -0.062 0.000 2.123 16 K HA 0.265 4.586 4.320 0.001 0.000 0.259 16 K C -0.371 176.190 176.600 -0.064 0.000 0.960 16 K CA -0.865 55.362 56.287 -0.100 0.000 0.872 16 K CB 1.918 34.314 32.500 -0.174 0.000 1.079 16 K HN 0.237 nan 8.250 nan 0.000 0.440 17 N N 3.962 122.616 118.700 -0.077 0.000 2.417 17 N HA -0.049 4.692 4.740 0.001 0.000 0.272 17 N C -1.430 174.067 175.510 -0.023 0.000 1.304 17 N CA -1.065 51.959 53.050 -0.043 0.000 0.906 17 N CB 0.707 39.173 38.487 -0.035 0.000 1.135 17 N HN 0.202 nan 8.380 nan 0.000 0.483 18 P HA -0.119 nan 4.420 nan 0.000 0.217 18 P C 0.760 178.129 177.300 0.116 0.000 1.151 18 P CA 0.895 64.075 63.100 0.134 0.000 0.828 18 P CB 0.112 31.859 31.700 0.078 0.000 0.788 19 A N 1.003 123.864 122.820 0.069 0.000 1.873 19 A HA -0.185 4.135 4.320 0.001 0.000 0.215 19 A C 2.445 180.072 177.584 0.071 0.000 1.186 19 A CA 2.043 54.130 52.037 0.083 0.000 0.616 19 A CB -1.284 17.766 19.000 0.083 0.000 0.823 19 A HN 0.145 nan 8.150 nan 0.000 0.442 20 K N -0.501 119.925 120.400 0.044 0.000 2.002 20 K HA -0.106 4.215 4.320 0.001 0.000 0.209 20 K C 2.149 178.669 176.600 -0.133 0.000 1.048 20 K CA 1.781 58.088 56.287 0.033 0.000 0.930 20 K CB -0.228 32.297 32.500 0.041 0.000 0.714 20 K HN 0.381 nan 8.250 nan 0.000 0.438 21 S N -0.823 114.742 115.700 -0.226 0.000 2.414 21 S HA -0.013 4.458 4.470 0.001 0.000 0.227 21 S C 0.873 175.131 174.600 -0.571 0.000 1.022 21 S CA 0.713 58.625 58.200 -0.480 0.000 0.958 21 S CB 0.002 62.644 63.200 -0.930 0.000 0.797 21 S HN 0.408 nan 8.310 nan 0.000 0.493 22 Y N -0.670 119.663 120.300 0.055 0.000 2.499 22 Y HA 0.335 4.886 4.550 0.001 0.000 0.253 22 Y C 2.196 178.140 175.900 0.075 0.000 1.105 22 Y CA -0.252 57.893 58.100 0.075 0.000 1.240 22 Y CB -0.197 38.250 38.460 -0.021 0.000 1.289 22 Y HN 0.238 nan 8.280 nan 0.000 0.534 23 G N 0.235 109.124 108.800 0.148 0.000 2.443 23 G HA2 -0.092 3.869 3.960 0.001 0.000 0.219 23 G HA3 -0.092 3.869 3.960 0.001 0.000 0.219 23 G C 0.747 175.707 174.900 0.101 0.000 1.131 23 G CA 1.457 46.633 45.100 0.127 0.000 0.775 23 G HN 0.211 nan 8.290 nan 0.000 0.547 24 V N -0.810 119.139 119.914 0.058 0.000 2.967 24 V HA 0.286 4.406 4.120 0.001 0.000 0.364 24 V C -0.654 175.425 176.094 -0.025 0.000 1.373 24 V CA -1.254 61.037 62.300 -0.015 0.000 1.193 24 V CB -0.523 31.209 31.823 -0.152 0.000 1.236 24 V HN 0.225 nan 8.190 nan 0.000 0.582 25 Y N 2.403 122.679 120.300 -0.040 0.000 2.335 25 Y HA 0.611 5.162 4.550 0.001 0.000 0.331 25 Y C 1.170 177.059 175.900 -0.018 0.000 1.094 25 Y CA 1.209 59.290 58.100 -0.032 0.000 1.253 25 Y CB 0.850 39.347 38.460 0.063 0.000 1.203 25 Y HN 0.577 nan 8.280 nan 0.000 0.508 26 G N 3.274 111.861 108.800 -0.356 0.000 2.575 26 G HA2 -0.321 3.640 3.960 0.001 0.000 0.267 26 G HA3 -0.321 3.640 3.960 0.001 0.000 0.267 26 G C 0.574 175.405 174.900 -0.115 0.000 1.264 26 G CA -0.053 44.881 45.100 -0.277 0.000 0.935 26 G HN 0.858 nan 8.290 nan 0.000 0.568 27 c N 0.476 119.039 118.600 -0.062 0.000 2.926 27 c HA 0.352 4.923 4.570 0.001 0.000 0.272 27 c C 2.007 176.117 174.090 0.034 0.000 1.249 27 c CA 0.625 56.938 56.329 -0.026 0.000 1.691 27 c CB -0.966 41.524 42.510 -0.033 0.000 1.983 27 c HN 0.611 nan 8.230 nan 0.000 0.615 28 N N -1.073 117.673 118.700 0.077 0.000 2.266 28 N HA 0.097 4.838 4.740 0.001 0.000 0.217 28 N C -0.187 175.376 175.510 0.088 0.000 1.211 28 N CA 0.187 53.287 53.050 0.084 0.000 0.881 28 N CB 0.453 39.018 38.487 0.131 0.000 1.153 28 N HN 0.312 nan 8.380 nan 0.000 0.489 29 c N 1.894 120.577 118.600 0.139 0.000 2.499 29 c HA 0.608 5.179 4.570 0.001 0.000 0.386 29 c C 1.482 175.651 174.090 0.132 0.000 1.293 29 c CA 0.236 56.656 56.329 0.151 0.000 1.884 29 c CB -0.174 42.503 42.510 0.277 0.000 2.509 29 c HN 0.720 nan 8.230 nan 0.000 0.566 30 G N 2.984 111.846 108.800 0.103 0.000 2.509 30 G HA2 -0.130 3.830 3.960 0.001 0.000 0.256 30 G HA3 -0.130 3.830 3.960 0.001 0.000 0.256 30 G C -0.096 174.853 174.900 0.082 0.000 1.152 30 G CA -0.053 45.107 45.100 0.100 0.000 0.951 30 G HN 1.672 nan 8.290 nan 0.000 0.559 31 V N 0.176 120.139 119.914 0.081 0.000 2.843 31 V HA 0.590 4.711 4.120 0.001 0.000 0.305 31 V C 1.540 177.670 176.094 0.061 0.000 1.065 31 V CA 0.946 63.292 62.300 0.076 0.000 1.116 31 V CB 0.325 32.200 31.823 0.087 0.000 0.968 31 V HN 2.977 nan 8.190 nan 0.000 0.487 32 G N 2.550 111.383 108.800 0.055 0.000 2.582 32 G HA2 0.351 4.312 3.960 0.001 0.000 0.222 32 G HA3 0.351 4.312 3.960 0.001 0.000 0.222 32 G C 0.056 174.971 174.900 0.025 0.000 1.311 32 G CA -0.072 45.052 45.100 0.040 0.000 0.915 32 G HN 1.718 nan 8.290 nan 0.000 0.528 33 G N -0.974 107.833 108.800 0.011 0.000 2.782 33 G HA2 0.698 4.659 3.960 0.001 0.000 0.201 33 G HA3 0.698 4.659 3.960 0.001 0.000 0.201 33 G C 0.135 175.018 174.900 -0.028 0.000 1.374 33 G CA -0.321 44.772 45.100 -0.013 0.000 1.039 33 G HN 0.760 nan 8.290 nan 0.000 0.576 34 R N -1.467 118.996 120.500 -0.062 0.000 2.691 34 R HA 0.662 5.003 4.340 0.001 0.000 0.259 34 R C -0.123 176.171 176.300 -0.010 0.000 1.048 34 R CA -0.123 55.930 56.100 -0.078 0.000 1.086 34 R CB 1.713 31.860 30.300 -0.255 0.000 1.166 34 R HN 0.743 nan 8.270 nan 0.000 0.526 35 G N 0.084 108.924 108.800 0.066 0.000 2.600 35 G HA2 0.216 4.176 3.960 0.001 0.000 0.293 35 G HA3 0.216 4.176 3.960 0.001 0.000 0.293 35 G C -1.682 173.319 174.900 0.167 0.000 1.408 35 G CA -0.920 44.231 45.100 0.085 0.000 0.782 35 G HN 0.465 nan 8.290 nan 0.000 0.482 36 K N 1.317 121.774 120.400 0.095 0.000 2.447 36 K HA 0.281 4.602 4.320 0.001 0.000 0.281 36 K C -2.046 174.559 176.600 0.008 0.000 1.031 36 K CA -0.770 55.550 56.287 0.055 0.000 1.019 36 K CB 0.654 33.157 32.500 0.003 0.000 0.918 36 K HN 0.141 nan 8.250 nan 0.000 0.476 37 P HA -0.021 nan 4.420 nan 0.000 0.268 37 P C -0.360 176.890 177.300 -0.083 0.000 1.204 37 P CA -0.132 62.946 63.100 -0.038 0.000 0.768 37 P CB 0.915 32.560 31.700 -0.093 0.000 0.842 38 K N 1.537 121.859 120.400 -0.130 0.000 2.167 38 K HA -0.009 4.312 4.320 0.001 0.000 0.203 38 K C 0.694 177.255 176.600 -0.065 0.000 1.052 38 K CA 1.372 57.505 56.287 -0.258 0.000 0.956 38 K CB -0.042 32.008 32.500 -0.750 0.000 0.735 38 K HN 0.703 nan 8.250 nan 0.000 0.451 39 D N -3.447 116.977 120.400 0.040 0.000 2.865 39 D HA 0.164 4.805 4.640 0.001 0.000 0.343 39 D C 0.463 176.813 176.300 0.084 0.000 1.372 39 D CA -0.065 54.001 54.000 0.109 0.000 0.862 39 D CB 0.010 40.956 40.800 0.244 0.000 1.425 39 D HN -0.173 nan 8.370 nan 0.000 0.501 40 A N -0.253 122.614 122.820 0.078 0.000 1.902 40 A HA -0.070 4.251 4.320 0.001 0.000 0.217 40 A C 1.972 179.582 177.584 0.043 0.000 1.181 40 A CA 2.613 54.675 52.037 0.042 0.000 0.623 40 A CB -1.349 17.673 19.000 0.037 0.000 0.818 40 A HN 0.599 nan 8.150 nan 0.000 0.443 41 T N -0.161 114.436 114.554 0.072 0.000 2.665 41 T HA -0.180 4.171 4.350 0.001 0.000 0.268 41 T C 1.731 176.449 174.700 0.029 0.000 1.035 41 T CA 1.860 63.968 62.100 0.014 0.000 1.151 41 T CB -0.437 68.397 68.868 -0.058 0.000 0.862 41 T HN 0.547 nan 8.240 nan 0.000 0.438 42 D N 0.314 120.805 120.400 0.152 0.000 2.178 42 D HA -0.052 4.589 4.640 0.001 0.000 0.201 42 D C 2.280 178.641 176.300 0.101 0.000 0.980 42 D CA 0.808 54.910 54.000 0.170 0.000 0.842 42 D CB -0.160 40.742 40.800 0.170 0.000 0.948 42 D HN 0.264 nan 8.370 nan 0.000 0.472 43 R N -0.498 120.032 120.500 0.049 0.000 2.092 43 R HA -0.087 4.254 4.340 0.001 0.000 0.231 43 R C 2.289 178.621 176.300 0.052 0.000 1.119 43 R CA 1.338 57.445 56.100 0.011 0.000 0.970 43 R CB -0.426 29.841 30.300 -0.055 0.000 0.864 43 R HN 0.225 nan 8.270 nan 0.000 0.440 44 c N -0.218 118.392 118.600 0.016 0.000 2.398 44 c HA -0.204 4.367 4.570 0.001 0.000 0.276 44 c C 2.863 176.967 174.090 0.023 0.000 1.222 44 c CA 0.697 57.020 56.329 -0.009 0.000 1.746 44 c CB -1.095 41.364 42.510 -0.086 0.000 2.039 44 c HN 0.677 nan 8.230 nan 0.000 0.470 45 c N -1.239 117.379 118.600 0.031 0.000 2.450 45 c HA -0.080 4.491 4.570 0.001 0.000 0.279 45 c C 2.520 176.676 174.090 0.110 0.000 1.335 45 c CA 0.761 57.119 56.329 0.048 0.000 1.749 45 c CB -1.588 40.952 42.510 0.050 0.000 1.963 45 c HN 0.706 nan 8.230 nan 0.000 0.501 46 Y N 1.689 121.988 120.300 -0.002 0.000 2.128 46 Y HA -0.211 4.339 4.550 0.001 0.000 0.284 46 Y C 2.368 178.259 175.900 -0.016 0.000 1.154 46 Y CA 1.924 60.018 58.100 -0.011 0.000 1.149 46 Y CB -0.506 37.949 38.460 -0.009 0.000 0.976 46 Y HN 0.121 nan 8.280 nan 0.000 0.505 47 V N 0.289 120.390 119.914 0.312 0.000 2.427 47 V HA -0.300 3.820 4.120 0.001 0.000 0.248 47 V C 2.462 178.601 176.094 0.075 0.000 1.051 47 V CA 2.228 64.656 62.300 0.214 0.000 1.048 47 V CB -0.912 31.002 31.823 0.151 0.000 0.666 47 V HN 0.601 nan 8.190 nan 0.000 0.456 48 H N 0.793 119.822 119.070 -0.069 0.000 2.321 48 H HA -0.160 4.397 4.556 0.002 0.000 0.300 48 H C 2.383 177.527 175.328 -0.308 0.000 1.087 48 H CA 1.908 57.845 56.048 -0.185 0.000 1.319 48 H CB 0.213 29.830 29.762 -0.242 0.000 1.379 48 H HN 0.367 nan 8.280 nan 0.000 0.501 49 K N -0.174 119.991 120.400 -0.393 0.000 2.147 49 K HA -0.116 4.204 4.320 0.001 0.000 0.205 49 K C 2.514 178.967 176.600 -0.245 0.000 1.049 49 K CA 1.235 57.280 56.287 -0.403 0.000 0.936 49 K CB -0.020 32.324 32.500 -0.261 0.000 0.722 49 K HN 0.305 nan 8.250 nan 0.000 0.446 50 c N 0.141 118.614 118.600 -0.212 0.000 2.440 50 c HA -0.127 4.444 4.570 0.001 0.000 0.278 50 c C 2.979 177.036 174.090 -0.055 0.000 1.295 50 c CA 0.103 56.354 56.329 -0.130 0.000 1.738 50 c CB -0.806 41.645 42.510 -0.099 0.000 1.987 50 c HN 0.661 nan 8.230 nan 0.000 0.492 51 c N -0.032 118.536 118.600 -0.054 0.000 2.413 51 c HA -0.160 4.411 4.570 0.001 0.000 0.276 51 c C 2.584 176.727 174.090 0.088 0.000 1.236 51 c CA 1.096 57.431 56.329 0.010 0.000 1.735 51 c CB -1.520 41.002 42.510 0.019 0.000 2.031 51 c HN 0.657 nan 8.230 nan 0.000 0.474 52 Y N 1.380 121.561 120.300 -0.199 0.000 2.207 52 Y HA -0.017 4.534 4.550 0.001 0.000 0.287 52 Y C 1.955 177.792 175.900 -0.105 0.000 1.156 52 Y CA 0.923 58.924 58.100 -0.166 0.000 1.182 52 Y CB -0.831 37.501 38.460 -0.215 0.000 0.979 52 Y HN 0.425 nan 8.280 nan 0.000 0.521 58 L N 3.356 124.564 121.223 -0.026 0.000 2.397 58 L HA 0.347 4.688 4.340 0.001 0.000 0.271 58 L C 0.190 177.035 176.870 -0.041 0.000 1.148 58 L CA 0.123 54.936 54.840 -0.046 0.000 0.825 58 L CB 1.124 43.129 42.059 -0.090 0.000 1.117 58 L HN 0.244 nan 8.230 nan 0.000 0.456 59 T N -1.731 112.802 114.554 -0.035 0.000 2.893 59 T HA 0.672 5.022 4.350 0.001 0.000 0.293 59 T C 0.517 175.200 174.700 -0.029 0.000 1.027 59 T CA -0.058 62.025 62.100 -0.029 0.000 0.988 59 T CB 2.026 70.882 68.868 -0.020 0.000 1.043 59 T HN 0.903 nan 8.240 nan 0.000 0.461 60 G N 0.194 108.978 108.800 -0.026 0.000 2.201 60 G HA2 -0.121 3.840 3.960 0.001 0.000 0.212 60 G HA3 -0.121 3.840 3.960 0.001 0.000 0.212 60 G C 0.333 175.221 174.900 -0.019 0.000 0.994 60 G CA 0.251 45.340 45.100 -0.019 0.000 0.644 60 G HN 1.958 nan 8.290 nan 0.000 0.508 68 P HA -0.101 nan 4.420 nan 0.000 0.216 68 P C 1.144 178.365 177.300 -0.131 0.000 1.150 68 P CA 1.190 64.061 63.100 -0.382 0.000 0.837 68 P CB 0.378 31.502 31.700 -0.960 0.000 0.786 69 K N -0.654 119.729 120.400 -0.028 0.000 2.228 69 K HA 0.001 4.322 4.320 0.001 0.000 0.202 69 K C 1.733 178.373 176.600 0.067 0.000 1.051 69 K CA 1.060 57.393 56.287 0.077 0.000 0.960 69 K CB 0.022 32.574 32.500 0.087 0.000 0.743 69 K HN 0.217 nan 8.250 nan 0.000 0.458 70 K N 0.131 120.551 120.400 0.035 0.000 2.350 70 K HA 0.054 4.375 4.320 0.001 0.000 0.196 70 K C -0.146 176.470 176.600 0.027 0.000 1.084 70 K CA 0.055 56.361 56.287 0.032 0.000 0.967 70 K CB 0.525 33.037 32.500 0.019 0.000 0.950 70 K HN -0.034 nan 8.250 nan 0.000 0.512 71 D N 2.109 122.527 120.400 0.030 0.000 2.312 71 D HA 0.112 4.753 4.640 0.001 0.000 0.252 71 D C -0.131 176.203 176.300 0.057 0.000 1.150 71 D CA 0.145 54.170 54.000 0.041 0.000 0.870 71 D CB 0.856 41.684 40.800 0.046 0.000 1.153 71 D HN -0.052 nan 8.370 nan 0.000 0.457 72 R N 1.815 122.329 120.500 0.022 0.000 2.582 72 R HA 0.371 4.711 4.340 0.001 0.000 0.271 72 R C -0.297 176.030 176.300 0.045 0.000 1.078 72 R CA -0.361 55.716 56.100 -0.038 0.000 1.127 72 R CB 0.674 30.948 30.300 -0.042 0.000 1.038 72 R HN 0.520 nan 8.270 nan 0.000 0.500 73 Y N -2.455 117.913 120.300 0.115 0.000 2.677 73 Y HA 0.570 5.121 4.550 0.001 0.000 0.334 73 Y C -0.864 175.132 175.900 0.160 0.000 1.154 73 Y CA -1.360 56.807 58.100 0.113 0.000 1.070 73 Y CB 1.192 39.713 38.460 0.102 0.000 1.294 73 Y HN 0.544 nan 8.280 nan 0.000 0.475 74 S N 0.919 116.882 115.700 0.438 0.000 2.501 74 S HA 0.801 5.272 4.470 0.001 0.000 0.301 74 S C -1.286 173.607 174.600 0.488 0.000 1.096 74 S CA -0.526 57.859 58.200 0.309 0.000 1.063 74 S CB 1.287 64.582 63.200 0.158 0.000 1.042 74 S HN 1.119 nan 8.310 nan 0.000 0.494 75 Y N -0.681 119.764 120.300 0.241 0.000 2.655 75 Y HA 0.831 5.382 4.550 0.001 0.000 0.336 75 Y C -0.819 175.183 175.900 0.169 0.000 1.154 75 Y CA -0.936 57.293 58.100 0.216 0.000 1.055 75 Y CB 0.877 39.506 38.460 0.281 0.000 1.295 75 Y HN 0.903 nan 8.280 nan 0.000 0.465 76 S N 0.838 116.668 115.700 0.217 0.000 2.599 76 S HA 0.462 4.933 4.470 0.001 0.000 0.294 76 S C -1.850 172.953 174.600 0.339 0.000 1.094 76 S CA -0.697 57.565 58.200 0.103 0.000 0.931 76 S CB 1.999 65.256 63.200 0.095 0.000 1.093 76 S HN 1.097 nan 8.310 nan 0.000 0.488 77 W N 2.273 123.599 121.300 0.044 0.000 2.282 77 W HA 0.477 5.137 4.660 0.000 0.000 0.322 77 W C -1.314 175.236 176.519 0.052 0.000 1.011 77 W CA -0.638 56.761 57.345 0.091 0.000 1.392 77 W CB 0.719 30.215 29.460 0.060 0.000 1.215 77 W HN 0.657 nan 8.180 nan 0.000 0.394 78 K N 5.705 126.024 120.400 -0.135 0.000 2.483 78 K HA 0.078 4.399 4.320 0.001 0.000 0.256 78 K C -0.397 176.013 176.600 -0.317 0.000 0.961 78 K CA -0.526 55.662 56.287 -0.164 0.000 0.873 78 K CB 1.216 33.684 32.500 -0.055 0.000 1.107 78 K HN 0.421 nan 8.250 nan 0.000 0.432 79 D N 3.418 123.620 120.400 -0.330 0.000 2.686 79 D HA -0.184 4.457 4.640 0.001 0.000 0.235 79 D C -0.667 175.330 176.300 -0.505 0.000 1.160 79 D CA 1.099 54.905 54.000 -0.323 0.000 0.645 79 D CB -0.572 40.113 40.800 -0.191 0.000 1.039 79 D HN 0.786 nan 8.370 nan 0.000 0.423 80 K N -2.007 117.793 120.400 -1.001 0.000 3.069 80 K HA -0.210 4.111 4.320 0.001 0.000 0.267 80 K C -0.342 175.586 176.600 -1.119 0.000 1.082 80 K CA 1.242 56.589 56.287 -1.566 0.000 0.782 80 K CB -1.737 30.397 32.500 -0.610 0.000 1.230 80 K HN 0.301 nan 8.250 nan 0.000 0.488 81 T N 0.650 114.716 114.554 -0.812 0.000 2.861 81 T HA 0.530 4.881 4.350 0.001 0.000 0.287 81 T C 0.300 174.976 174.700 -0.039 0.000 1.003 81 T CA -0.748 61.178 62.100 -0.289 0.000 0.977 81 T CB 1.705 70.472 68.868 -0.168 0.000 0.996 81 T HN 0.111 nan 8.240 nan 0.000 0.448 82 I N 2.808 123.471 120.570 0.156 0.000 2.416 82 I HA 0.316 4.486 4.170 0.001 0.000 0.288 82 I C -0.425 175.798 176.117 0.177 0.000 1.051 82 I CA -0.416 61.060 61.300 0.293 0.000 1.375 82 I CB 0.871 38.980 38.000 0.181 0.000 1.407 82 I HN 0.242 nan 8.210 nan 0.000 0.516 83 V N 6.401 126.467 119.914 0.253 0.000 2.407 83 V HA 0.228 4.349 4.120 0.001 0.000 0.291 83 V C -0.130 176.089 176.094 0.208 0.000 1.018 83 V CA -0.710 61.688 62.300 0.163 0.000 0.842 83 V CB 1.428 33.321 31.823 0.116 0.000 0.996 83 V HN 0.809 nan 8.190 nan 0.000 0.426 84 c N 4.024 122.701 118.600 0.129 0.000 2.593 84 c HA 0.442 5.013 4.570 0.001 0.000 0.409 84 c C 1.903 176.062 174.090 0.115 0.000 1.304 84 c CA 0.556 56.961 56.329 0.126 0.000 2.007 84 c CB 0.531 43.044 42.510 0.005 0.000 2.614 84 c HN 1.102 nan 8.230 nan 0.000 0.585 85 G N 1.654 110.550 108.800 0.161 0.000 2.425 85 G HA2 0.036 3.997 3.960 0.001 0.000 0.213 85 G HA3 0.036 3.997 3.960 0.001 0.000 0.213 85 G C 0.067 175.014 174.900 0.080 0.000 1.201 85 G CA 0.597 45.772 45.100 0.126 0.000 0.799 85 G HN 0.750 nan 8.290 nan 0.000 0.534 86 E N 0.040 120.285 120.200 0.074 0.000 2.373 86 E HA 0.285 4.636 4.350 0.001 0.000 0.251 86 E C 0.397 177.019 176.600 0.038 0.000 0.923 86 E CA -0.489 55.946 56.400 0.058 0.000 0.798 86 E CB 0.612 30.355 29.700 0.072 0.000 1.303 86 E HN 0.231 nan 8.360 nan 0.000 0.412 87 N N 2.240 120.955 118.700 0.025 0.000 2.464 87 N HA -0.369 4.372 4.740 0.001 0.000 0.154 87 N C 0.468 175.985 175.510 0.011 0.000 0.235 87 N CA 1.910 54.970 53.050 0.016 0.000 1.677 87 N CB -0.689 37.808 38.487 0.017 0.000 1.219 87 N HN 0.604 nan 8.380 nan 0.000 0.419 88 N N 1.802 120.512 118.700 0.017 0.000 1.939 88 N HA -0.135 4.606 4.740 0.001 0.000 0.301 88 N C 1.059 176.570 175.510 0.001 0.000 1.353 88 N CA 1.206 54.264 53.050 0.012 0.000 0.851 88 N CB 0.273 38.774 38.487 0.022 0.000 1.153 88 N HN 0.459 nan 8.380 nan 0.000 0.496 89 S N 3.511 119.208 115.700 -0.005 0.000 2.383 89 S HA -0.136 4.335 4.470 0.001 0.000 0.229 89 S C 1.467 176.053 174.600 -0.024 0.000 1.030 89 S CA 0.830 59.022 58.200 -0.013 0.000 1.002 89 S CB -0.266 62.928 63.200 -0.010 0.000 0.829 89 S HN 0.701 nan 8.310 nan 0.000 0.467 93 K N 1.825 122.179 120.400 -0.077 0.000 2.026 93 K HA -0.120 4.201 4.320 0.001 0.000 0.208 93 K C 1.583 178.107 176.600 -0.127 0.000 1.048 93 K CA 2.207 58.438 56.287 -0.095 0.000 0.929 93 K CB -0.023 32.452 32.500 -0.041 0.000 0.713 93 K HN 0.344 nan 8.250 nan 0.000 0.439 94 E N -0.071 120.073 120.200 -0.093 0.000 2.106 94 E HA -0.164 4.187 4.350 0.001 0.000 0.192 94 E C 1.888 178.428 176.600 -0.100 0.000 0.984 94 E CA 1.038 57.393 56.400 -0.075 0.000 0.806 94 E CB -0.208 29.464 29.700 -0.047 0.000 0.750 94 E HN 0.206 nan 8.360 nan 0.000 0.458 95 L N 1.008 122.138 121.223 -0.155 0.000 2.017 95 L HA -0.174 4.167 4.340 0.001 0.000 0.208 95 L C 2.427 179.116 176.870 -0.301 0.000 1.073 95 L CA 1.713 56.440 54.840 -0.188 0.000 0.745 95 L CB -0.849 41.091 42.059 -0.199 0.000 0.894 95 L HN 0.243 nan 8.230 nan 0.000 0.432 96 c N -0.005 118.208 118.600 -0.645 0.000 2.413 96 c HA -0.152 4.419 4.570 0.001 0.000 0.276 96 c C 2.737 176.659 174.090 -0.280 0.000 1.248 96 c CA 1.132 56.972 56.329 -0.815 0.000 1.742 96 c CB -0.961 41.073 42.510 -0.793 0.000 2.017 96 c HN 0.626 nan 8.230 nan 0.000 0.481 97 E N -0.149 119.952 120.200 -0.166 0.000 2.106 97 E HA -0.150 4.201 4.350 0.001 0.000 0.192 97 E C 2.282 178.875 176.600 -0.012 0.000 0.984 97 E CA 1.438 57.795 56.400 -0.072 0.000 0.806 97 E CB -0.658 29.013 29.700 -0.048 0.000 0.750 97 E HN 0.773 nan 8.360 nan 0.000 0.458 98 c N 1.415 120.036 118.600 0.036 0.000 2.413 98 c HA -0.161 4.410 4.570 0.001 0.000 0.277 98 c C 2.294 176.527 174.090 0.238 0.000 1.228 98 c CA 0.882 57.311 56.329 0.168 0.000 1.731 98 c CB -0.818 41.856 42.510 0.273 0.000 2.042 98 c HN 0.409 nan 8.230 nan 0.000 0.468 99 D N 0.330 120.857 120.400 0.212 0.000 2.117 99 D HA -0.116 4.524 4.640 0.001 0.000 0.198 99 D C 2.155 178.403 176.300 -0.087 0.000 0.982 99 D CA 1.018 55.084 54.000 0.110 0.000 0.828 99 D CB -0.540 40.379 40.800 0.198 0.000 0.967 99 D HN 0.545 nan 8.370 nan 0.000 0.464 100 K N 0.831 121.178 120.400 -0.087 0.000 2.032 100 K HA -0.155 4.166 4.320 0.001 0.000 0.209 100 K C 1.993 178.545 176.600 -0.080 0.000 1.048 100 K CA 1.501 57.725 56.287 -0.105 0.000 0.927 100 K CB -0.082 32.369 32.500 -0.082 0.000 0.712 100 K HN 0.031 nan 8.250 nan 0.000 0.441 101 A N 0.817 123.608 122.820 -0.048 0.000 1.933 101 A HA -0.118 4.203 4.320 0.001 0.000 0.218 101 A C 2.253 179.790 177.584 -0.079 0.000 1.175 101 A CA 1.587 53.602 52.037 -0.038 0.000 0.628 101 A CB -0.753 18.247 19.000 -0.002 0.000 0.814 101 A HN 0.260 nan 8.150 nan 0.000 0.444 102 V N -0.244 119.591 119.914 -0.132 0.000 2.343 102 V HA -0.185 3.935 4.120 0.001 0.000 0.247 102 V C 2.845 178.775 176.094 -0.272 0.000 1.051 102 V CA 2.241 64.387 62.300 -0.256 0.000 1.036 102 V CB -0.701 30.781 31.823 -0.569 0.000 0.654 102 V HN 0.605 nan 8.190 nan 0.000 0.451 103 A N -0.356 122.318 122.820 -0.244 0.000 1.898 103 A HA -0.146 4.174 4.320 0.001 0.000 0.216 103 A C 2.113 179.613 177.584 -0.140 0.000 1.181 103 A CA 2.042 53.949 52.037 -0.216 0.000 0.620 103 A CB -0.570 18.327 19.000 -0.172 0.000 0.819 103 A HN 0.567 nan 8.150 nan 0.000 0.442 104 I N -0.993 119.522 120.570 -0.091 0.000 2.226 104 I HA -0.295 3.876 4.170 0.001 0.000 0.245 104 I C 2.682 178.762 176.117 -0.062 0.000 1.100 104 I CA 1.228 62.498 61.300 -0.050 0.000 1.374 104 I CB -0.374 37.607 38.000 -0.033 0.000 1.057 104 I HN 0.543 nan 8.210 nan 0.000 0.413 105 c N 1.131 119.682 118.600 -0.083 0.000 2.413 105 c HA -0.151 4.420 4.570 0.001 0.000 0.276 105 c C 2.744 176.778 174.090 -0.095 0.000 1.248 105 c CA 0.902 57.185 56.329 -0.076 0.000 1.742 105 c CB -1.002 41.462 42.510 -0.077 0.000 2.017 105 c HN 0.401 nan 8.230 nan 0.000 0.481 106 L N 0.422 121.545 121.223 -0.167 0.000 2.093 106 L HA -0.104 4.237 4.340 0.001 0.000 0.208 106 L C 2.979 179.799 176.870 -0.083 0.000 1.085 106 L CA 1.740 56.460 54.840 -0.200 0.000 0.755 106 L CB -0.881 40.890 42.059 -0.480 0.000 0.904 106 L HN 0.395 nan 8.230 nan 0.000 0.435 107 R N 0.825 121.282 120.500 -0.072 0.000 2.096 107 R HA -0.186 4.155 4.340 0.001 0.000 0.235 107 R C 1.911 178.208 176.300 -0.004 0.000 1.127 107 R CA 1.550 57.638 56.100 -0.021 0.000 0.968 107 R CB -0.093 30.202 30.300 -0.008 0.000 0.861 107 R HN 0.408 nan 8.270 nan 0.000 0.440 108 E N -0.293 119.900 120.200 -0.012 0.000 2.338 108 E HA -0.081 4.270 4.350 0.001 0.000 0.197 108 E C 0.638 177.244 176.600 0.010 0.000 1.007 108 E CA 0.636 57.034 56.400 -0.002 0.000 0.849 108 E CB 0.161 29.855 29.700 -0.010 0.000 0.774 108 E HN 0.383 nan 8.360 nan 0.000 0.506 109 N N -0.147 118.562 118.700 0.015 0.000 2.200 109 N HA 0.099 4.840 4.740 0.001 0.000 0.224 109 N C 1.125 176.684 175.510 0.081 0.000 1.179 109 N CA 0.015 53.089 53.050 0.039 0.000 0.877 109 N CB 0.671 39.175 38.487 0.028 0.000 1.072 109 N HN 0.131 nan 8.380 nan 0.000 0.519 110 L N 1.224 122.489 121.223 0.070 0.000 2.187 110 L HA -0.200 4.141 4.340 0.001 0.000 0.213 110 L C 1.912 178.841 176.870 0.098 0.000 1.100 110 L CA 1.241 56.134 54.840 0.088 0.000 0.765 110 L CB -0.236 41.836 42.059 0.022 0.000 0.904 110 L HN 0.130 nan 8.230 nan 0.000 0.437 111 D N -1.564 118.877 120.400 0.068 0.000 2.264 111 D HA -0.174 4.467 4.640 0.001 0.000 0.208 111 D C 1.592 177.935 176.300 0.071 0.000 0.966 111 D CA 1.596 55.630 54.000 0.056 0.000 0.864 111 D CB -0.503 40.318 40.800 0.036 0.000 0.933 111 D HN 0.376 nan 8.370 nan 0.000 0.499 112 T N -4.452 110.159 114.554 0.094 0.000 3.132 112 T HA 0.111 4.461 4.350 0.001 0.000 0.274 112 T C 0.254 175.038 174.700 0.140 0.000 1.011 112 T CA -0.888 61.270 62.100 0.095 0.000 0.899 112 T CB -1.035 67.879 68.868 0.076 0.000 1.089 112 T HN 0.118 nan 8.240 nan 0.000 0.543 113 Y N 2.948 123.277 120.300 0.048 0.000 2.717 113 Y HA 0.195 4.746 4.550 0.002 0.000 0.330 113 Y C 0.278 176.222 175.900 0.072 0.000 1.217 113 Y CA -0.114 58.030 58.100 0.073 0.000 1.506 113 Y CB 0.189 38.651 38.460 0.003 0.000 1.268 113 Y HN 0.301 nan 8.280 nan 0.000 0.561 114 N N 5.985 124.475 118.700 -0.350 0.000 2.518 114 N HA 0.125 4.865 4.740 0.001 0.000 0.254 114 N C 0.491 175.688 175.510 -0.522 0.000 0.979 114 N CA -0.579 52.236 53.050 -0.392 0.000 0.930 114 N CB 0.731 38.856 38.487 -0.605 0.000 1.152 114 N HN 0.740 nan 8.380 nan 0.000 0.505 115 K N 1.775 122.066 120.400 -0.181 0.000 2.218 115 K HA -0.212 4.108 4.320 0.001 0.000 0.205 115 K C 1.660 178.134 176.600 -0.211 0.000 1.046 115 K CA 1.064 57.321 56.287 -0.051 0.000 0.933 115 K CB 0.110 32.637 32.500 0.044 0.000 0.728 115 K HN 0.540 nan 8.250 nan 0.000 0.454 116 K N 0.253 120.452 120.400 -0.335 0.000 2.063 116 K HA -0.184 4.137 4.320 0.001 0.000 0.208 116 K C 1.307 177.713 176.600 -0.324 0.000 1.048 116 K CA 1.506 57.591 56.287 -0.336 0.000 0.928 116 K CB -0.052 32.166 32.500 -0.470 0.000 0.713 116 K HN 0.123 nan 8.250 nan 0.000 0.442 117 Y N 0.641 120.653 120.300 -0.481 0.000 2.490 117 Y HA 0.100 4.651 4.550 0.002 0.000 0.281 117 Y C 2.054 177.466 175.900 -0.813 0.000 1.174 117 Y CA -0.033 57.626 58.100 -0.735 0.000 1.295 117 Y CB -0.422 37.323 38.460 -1.192 0.000 1.062 117 Y HN 0.119 nan 8.280 nan 0.000 0.522 118 R N 0.016 120.243 120.500 -0.454 0.000 2.073 118 R HA -0.164 4.177 4.340 0.001 0.000 0.234 118 R C -0.276 175.685 176.300 -0.565 0.000 1.134 118 R CA 1.473 57.318 56.100 -0.424 0.000 0.952 118 R CB -0.260 29.772 30.300 -0.446 0.000 0.850 118 R HN 0.189 nan 8.270 nan 0.000 0.433 119 Y N 1.089 121.297 120.300 -0.155 0.000 2.958 119 Y HA 0.239 4.789 4.550 0.001 0.000 0.336 119 Y C -0.547 175.129 175.900 -0.375 0.000 1.160 119 Y CA -1.147 56.765 58.100 -0.314 0.000 1.292 119 Y CB 0.331 38.666 38.460 -0.208 0.000 1.306 119 Y HN 0.041 nan 8.280 nan 0.000 0.547 120 N N 1.249 119.806 118.700 -0.238 0.000 2.739 120 N HA 0.008 4.749 4.740 0.001 0.000 0.266 120 N C 0.328 175.745 175.510 -0.155 0.000 1.168 120 N CA 0.212 53.168 53.050 -0.156 0.000 1.055 120 N CB -0.192 38.201 38.487 -0.156 0.000 1.393 120 N HN 0.489 nan 8.380 nan 0.000 0.514 121 Y N 1.035 121.377 120.300 0.069 0.000 2.574 121 Y HA -0.001 4.550 4.550 0.001 0.000 0.294 121 Y C 1.251 177.169 175.900 0.030 0.000 1.142 121 Y CA 0.484 58.617 58.100 0.054 0.000 1.314 121 Y CB 0.309 38.798 38.460 0.047 0.000 0.991 121 Y HN 0.423 nan 8.280 nan 0.000 0.555 122 L N 0.217 121.516 121.223 0.127 0.000 2.672 122 L HA 0.048 4.389 4.340 0.001 0.000 0.236 122 L C 0.767 177.657 176.870 0.033 0.000 1.186 122 L CA 0.039 54.922 54.840 0.071 0.000 0.977 122 L CB -0.581 41.505 42.059 0.045 0.000 1.203 122 L HN 0.030 nan 8.230 nan 0.000 0.448 126 A N -0.478 122.351 122.820 0.016 0.000 2.278 126 A HA 0.313 4.633 4.320 0.001 0.000 0.212 126 A C 0.901 178.483 177.584 -0.004 0.000 1.213 126 A CA 0.175 52.216 52.037 0.007 0.000 0.840 126 A CB -0.765 18.241 19.000 0.010 0.000 0.866 126 A HN 0.384 nan 8.150 nan 0.000 0.489 127 c N 0.906 119.502 118.600 -0.007 0.000 2.689 127 c HA 0.197 4.767 4.570 0.001 0.000 0.409 127 c C 1.118 175.205 174.090 -0.005 0.000 1.293 127 c CA -0.530 55.789 56.329 -0.017 0.000 2.136 127 c CB -0.044 42.456 42.510 -0.017 0.000 2.719 127 c HN 0.561 nan 8.230 nan 0.000 0.644 128 K N 2.430 122.825 120.400 -0.008 0.000 2.448 128 K HA 0.029 4.350 4.320 0.001 0.000 0.278 128 K C 0.301 176.913 176.600 0.020 0.000 1.009 128 K CA 0.225 56.514 56.287 0.003 0.000 0.995 128 K CB 0.374 32.873 32.500 -0.002 0.000 0.917 128 K HN 0.607 nan 8.250 nan 0.000 0.481 129 K N 1.641 122.054 120.400 0.021 0.000 2.469 129 K HA -0.021 4.300 4.320 0.001 0.000 0.274 129 K C -0.067 176.566 176.600 0.056 0.000 0.983 129 K CA 0.020 56.325 56.287 0.029 0.000 0.974 129 K CB 0.659 33.171 32.500 0.020 0.000 0.913 129 K HN 0.607 nan 8.250 nan 0.000 0.493 130 A N 3.022 125.883 122.820 0.068 0.000 2.304 130 A HA 0.188 4.508 4.320 0.001 0.000 0.301 130 A C -0.413 177.240 177.584 0.114 0.000 1.132 130 A CA -0.782 51.345 52.037 0.151 0.000 0.819 130 A CB 0.433 19.508 19.000 0.125 0.000 1.094 130 A HN 0.646 nan 8.150 nan 0.000 0.492 131 D N 2.391 122.900 120.400 0.181 0.000 2.419 131 D HA 0.221 4.862 4.640 0.001 0.000 0.236 131 D C -1.902 174.454 176.300 0.093 0.000 1.165 131 D CA -0.322 53.756 54.000 0.130 0.000 0.882 131 D CB -0.030 40.859 40.800 0.150 0.000 1.201 131 D HN 0.364 nan 8.370 nan 0.000 0.443 132 P HA -0.004 nan 4.420 nan 0.000 0.268 132 P C 0.038 177.352 177.300 0.025 0.000 1.208 132 P CA -0.334 62.775 63.100 0.015 0.000 0.777 132 P CB 0.520 32.230 31.700 0.016 0.000 0.875 133 c N 0.000 118.591 118.600 -0.016 0.000 2.653 133 c HA 0.000 4.571 4.570 0.001 0.000 0.325 133 c CA 0.000 56.327 56.329 -0.004 0.000 1.963 133 c CB 0.000 42.482 42.510 -0.047 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568