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 3lb8_1_C DATA FIRST_RESID 1 DATA SEQUENCE SKVVYVSHDG TRRELDVADG VSLMQAAVSN GIYDIVGDCG GSASCATCHV DATA SEQUENCE YVNEAFTDKV PAANEREIGM LESVTAELKP NSRLSCQIIM TPELDGIVVD DATA SEQUENCE VPDR 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 0.000 174.595 174.600 -0.008 0.000 1.055 1 S CA 0.000 58.200 58.200 0.000 0.000 1.107 1 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 2 K N 0.641 121.032 120.400 -0.015 0.000 2.118 2 K HA 0.823 5.142 4.320 -0.001 0.000 0.267 2 K C -0.938 175.616 176.600 -0.076 0.000 0.991 2 K CA -0.605 55.668 56.287 -0.025 0.000 0.916 2 K CB 1.043 33.535 32.500 -0.014 0.000 1.041 2 K HN 0.294 nan 8.250 nan 0.000 0.455 3 V N 2.109 121.977 119.914 -0.077 0.000 2.823 3 V HA 0.427 4.546 4.120 -0.001 0.000 0.312 3 V C -0.994 174.992 176.094 -0.180 0.000 1.072 3 V CA -1.041 61.136 62.300 -0.205 0.000 0.937 3 V CB 2.013 33.699 31.823 -0.229 0.000 1.013 3 V HN 0.665 nan 8.190 nan 0.000 0.430 4 V N 3.496 123.219 119.914 -0.318 0.000 2.443 4 V HA 0.425 4.544 4.120 -0.001 0.000 0.293 4 V C -1.403 174.531 176.094 -0.266 0.000 1.021 4 V CA -0.633 61.564 62.300 -0.172 0.000 0.848 4 V CB 1.287 33.041 31.823 -0.116 0.000 0.998 4 V HN 0.771 nan 8.190 nan 0.000 0.424 5 Y N 3.340 123.594 120.300 -0.077 0.000 2.595 5 Y HA 0.367 4.918 4.550 0.002 0.000 0.336 5 Y C 0.552 176.418 175.900 -0.056 0.000 0.996 5 Y CA -0.858 57.195 58.100 -0.078 0.000 1.260 5 Y CB 1.298 39.700 38.460 -0.097 0.000 1.108 5 Y HN 0.414 nan 8.280 nan 0.000 0.509 6 V N 4.482 124.431 119.914 0.058 0.000 2.266 6 V HA -0.023 4.096 4.120 -0.001 0.000 0.240 6 V C 0.771 176.908 176.094 0.072 0.000 1.225 6 V CA -0.188 62.145 62.300 0.055 0.000 1.237 6 V CB -1.709 30.138 31.823 0.040 0.000 1.343 6 V HN 0.883 nan 8.190 nan 0.000 0.496 7 S N 3.248 118.991 115.700 0.072 0.000 2.587 7 S HA 0.112 4.581 4.470 -0.001 0.000 0.252 7 S C 0.424 175.108 174.600 0.140 0.000 1.282 7 S CA -0.356 57.881 58.200 0.062 0.000 0.977 7 S CB 0.073 63.276 63.200 0.005 0.000 1.015 7 S HN 0.700 nan 8.310 nan 0.000 0.557 8 H N 0.102 119.211 119.070 0.065 0.000 2.871 8 H HA 0.067 4.622 4.556 -0.002 0.000 0.355 8 H C 0.578 175.950 175.328 0.073 0.000 1.092 8 H CA 1.117 57.215 56.048 0.083 0.000 1.420 8 H CB 0.205 30.044 29.762 0.128 0.000 1.400 8 H HN 0.943 nan 8.280 nan 0.000 0.604 9 D N 1.163 121.628 120.400 0.109 0.000 3.046 9 D HA -0.225 4.414 4.640 -0.001 0.000 0.210 9 D C 1.085 177.419 176.300 0.055 0.000 1.124 9 D CA 2.065 56.083 54.000 0.030 0.000 0.986 9 D CB -1.092 39.718 40.800 0.017 0.000 1.118 9 D HN 0.975 nan 8.370 nan 0.000 0.416 10 G N -2.099 106.751 108.800 0.083 0.000 2.308 10 G HA2 -0.275 3.684 3.960 -0.001 0.000 0.221 10 G HA3 -0.275 3.684 3.960 -0.001 0.000 0.221 10 G C 0.578 175.515 174.900 0.061 0.000 1.032 10 G CA 0.815 45.953 45.100 0.064 0.000 0.623 10 G HN 0.970 nan 8.290 nan 0.000 0.506 11 T N 1.181 115.775 114.554 0.066 0.000 2.649 11 T HA 0.454 4.803 4.350 -0.001 0.000 0.337 11 T C 0.614 175.346 174.700 0.052 0.000 1.070 11 T CA 1.425 63.558 62.100 0.056 0.000 1.052 11 T CB 0.179 69.084 68.868 0.061 0.000 0.994 11 T HN 1.127 nan 8.240 nan 0.000 0.544 12 R N 0.610 121.134 120.500 0.040 0.000 2.698 12 R HA 0.753 5.092 4.340 -0.001 0.000 0.275 12 R C -1.513 174.806 176.300 0.030 0.000 1.001 12 R CA -1.301 54.823 56.100 0.040 0.000 0.896 12 R CB 1.137 31.458 30.300 0.035 0.000 1.218 12 R HN 0.468 nan 8.270 nan 0.000 0.462 13 R N 1.281 121.809 120.500 0.046 0.000 2.483 13 R HA 0.292 4.631 4.340 -0.001 0.000 0.303 13 R C -1.240 175.116 176.300 0.093 0.000 0.987 13 R CA -0.406 55.713 56.100 0.032 0.000 0.881 13 R CB 1.379 31.657 30.300 -0.038 0.000 1.177 13 R HN 0.839 nan 8.270 nan 0.000 0.451 14 E N 3.717 123.952 120.200 0.059 0.000 2.277 14 E HA 0.462 4.811 4.350 -0.001 0.000 0.274 14 E C -0.551 176.090 176.600 0.067 0.000 1.022 14 E CA -0.631 55.807 56.400 0.064 0.000 0.853 14 E CB 1.367 31.083 29.700 0.026 0.000 1.086 14 E HN 0.313 nan 8.360 nan 0.000 0.397 15 L N 0.996 122.272 121.223 0.089 0.000 2.389 15 L HA 0.297 4.636 4.340 -0.001 0.000 0.249 15 L C -1.379 175.519 176.870 0.047 0.000 1.083 15 L CA -0.767 54.115 54.840 0.069 0.000 0.876 15 L CB 1.931 44.047 42.059 0.094 0.000 1.489 15 L HN 0.519 nan 8.230 nan 0.000 0.412 16 D N -0.468 119.952 120.400 0.032 0.000 2.217 16 D HA 0.593 5.232 4.640 -0.001 0.000 0.243 16 D C -1.057 175.256 176.300 0.022 0.000 1.054 16 D CA -0.521 53.490 54.000 0.019 0.000 0.838 16 D CB 1.890 42.696 40.800 0.010 0.000 1.162 16 D HN 0.132 nan 8.370 nan 0.000 0.472 17 V N 1.486 121.410 119.914 0.017 0.000 2.588 17 V HA 0.513 4.632 4.120 -0.001 0.000 0.304 17 V C 1.028 177.127 176.094 0.008 0.000 1.042 17 V CA -0.873 61.436 62.300 0.016 0.000 0.877 17 V CB 1.601 33.434 31.823 0.017 0.000 0.996 17 V HN 0.867 nan 8.190 nan 0.000 0.425 18 A N 2.844 125.667 122.820 0.007 0.000 2.259 18 A HA 0.026 4.345 4.320 -0.001 0.000 0.212 18 A C 0.440 178.026 177.584 0.004 0.000 1.178 18 A CA 0.577 52.617 52.037 0.004 0.000 0.734 18 A CB -0.648 18.354 19.000 0.003 0.000 0.774 18 A HN 1.005 nan 8.150 nan 0.000 0.481 19 D N -3.032 117.371 120.400 0.005 0.000 6.041 19 D HA -0.034 4.605 4.640 -0.001 0.000 0.239 19 D C 0.782 177.085 176.300 0.004 0.000 1.667 19 D CA 1.842 55.845 54.000 0.004 0.000 1.478 19 D CB -1.283 39.520 40.800 0.005 0.000 0.683 19 D HN 1.262 nan 8.370 nan 0.000 0.375 20 G N -0.449 108.353 108.800 0.004 0.000 2.192 20 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.193 20 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.193 20 G C 0.075 174.978 174.900 0.004 0.000 0.999 20 G CA 0.009 45.112 45.100 0.004 0.000 0.659 20 G HN 0.757 nan 8.290 nan 0.000 0.503 21 V N 2.245 122.163 119.914 0.005 0.000 2.483 21 V HA 0.705 4.825 4.120 -0.001 0.000 0.295 21 V C 1.071 177.171 176.094 0.011 0.000 1.035 21 V CA -0.131 62.173 62.300 0.007 0.000 0.896 21 V CB 1.683 33.510 31.823 0.008 0.000 0.986 21 V HN 0.923 nan 8.190 nan 0.000 0.447 22 S N 4.208 119.915 115.700 0.011 0.000 2.579 22 S HA 0.231 4.700 4.470 -0.001 0.000 0.275 22 S C 0.846 175.467 174.600 0.035 0.000 1.345 22 S CA -0.478 57.732 58.200 0.016 0.000 1.031 22 S CB 0.707 63.915 63.200 0.013 0.000 0.892 22 S HN 0.418 nan 8.310 nan 0.000 0.529 23 L N 1.546 122.797 121.223 0.047 0.000 2.191 23 L HA -0.039 4.300 4.340 -0.001 0.000 0.212 23 L C 2.455 179.419 176.870 0.157 0.000 1.103 23 L CA 1.476 56.391 54.840 0.126 0.000 0.769 23 L CB -1.236 40.863 42.059 0.066 0.000 0.908 23 L HN 0.859 nan 8.230 nan 0.000 0.438 24 M N -0.803 118.840 119.600 0.072 0.000 2.077 24 M HA -0.235 4.244 4.480 -0.001 0.000 0.261 24 M C 2.223 178.519 176.300 -0.007 0.000 1.070 24 M CA 1.731 57.048 55.300 0.029 0.000 1.125 24 M CB -0.577 32.032 32.600 0.015 0.000 1.339 24 M HN 0.385 nan 8.290 nan 0.000 0.409 25 Q N -0.205 119.594 119.800 -0.001 0.000 2.112 25 Q HA -0.187 4.152 4.340 -0.001 0.000 0.206 25 Q C 1.883 177.866 176.000 -0.029 0.000 0.987 25 Q CA 2.327 58.121 55.803 -0.014 0.000 0.858 25 Q CB -0.167 28.568 28.738 -0.005 0.000 0.905 25 Q HN 0.675 nan 8.270 nan 0.000 0.420 26 A N 0.585 123.397 122.820 -0.013 0.000 1.873 26 A HA -0.104 4.215 4.320 -0.001 0.000 0.215 26 A C 2.261 179.766 177.584 -0.131 0.000 1.186 26 A CA 1.692 53.711 52.037 -0.029 0.000 0.616 26 A CB -0.968 18.058 19.000 0.044 0.000 0.823 26 A HN 0.553 nan 8.150 nan 0.000 0.442 27 A N -0.002 122.689 122.820 -0.214 0.000 1.845 27 A HA -0.057 4.262 4.320 -0.001 0.000 0.215 27 A C 2.382 179.791 177.584 -0.291 0.000 1.195 27 A CA 2.605 54.359 52.037 -0.471 0.000 0.616 27 A CB -1.420 17.247 19.000 -0.555 0.000 0.832 27 A HN 1.240 nan 8.150 nan 0.000 0.443 28 V N -0.778 119.032 119.914 -0.173 0.000 2.626 28 V HA -0.153 3.966 4.120 -0.001 0.000 0.252 28 V C 2.275 178.314 176.094 -0.092 0.000 1.067 28 V CA 2.591 64.821 62.300 -0.116 0.000 1.081 28 V CB -1.185 30.597 31.823 -0.068 0.000 0.686 28 V HN 0.740 nan 8.190 nan 0.000 0.468 29 S N 0.030 115.678 115.700 -0.088 0.000 2.489 29 S HA 0.013 4.482 4.470 -0.001 0.000 0.228 29 S C 1.529 176.086 174.600 -0.072 0.000 0.995 29 S CA 0.943 59.105 58.200 -0.063 0.000 0.934 29 S CB -0.684 62.488 63.200 -0.048 0.000 0.771 29 S HN 0.698 nan 8.310 nan 0.000 0.522 30 N N 0.961 119.595 118.700 -0.111 0.000 2.236 30 N HA 0.228 4.967 4.740 -0.001 0.000 0.196 30 N C 1.037 176.470 175.510 -0.128 0.000 1.114 30 N CA 0.719 53.702 53.050 -0.112 0.000 0.859 30 N CB 0.942 39.349 38.487 -0.133 0.000 0.982 30 N HN 0.650 nan 8.380 nan 0.000 0.493 31 G N 1.262 109.984 108.800 -0.130 0.000 2.159 31 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.227 31 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.227 31 G C 0.224 174.959 174.900 -0.276 0.000 0.986 31 G CA -0.432 44.597 45.100 -0.119 0.000 0.651 31 G HN 0.333 nan 8.290 nan 0.000 0.523 32 I N 2.949 123.306 120.570 -0.354 0.000 2.553 32 I HA 0.050 4.219 4.170 -0.001 0.000 0.295 32 I C 2.085 177.962 176.117 -0.399 0.000 1.128 32 I CA -0.291 60.700 61.300 -0.515 0.000 2.128 32 I CB -0.799 36.884 38.000 -0.527 0.000 1.543 32 I HN 0.401 nan 8.210 nan 0.000 0.970 33 Y N 0.976 121.224 120.300 -0.087 0.000 2.271 33 Y HA -0.333 4.214 4.550 -0.005 0.000 0.284 33 Y C 1.754 177.604 175.900 -0.083 0.000 1.189 33 Y CA 1.100 59.160 58.100 -0.066 0.000 1.229 33 Y CB -1.344 37.097 38.460 -0.032 0.000 0.973 33 Y HN 0.431 nan 8.280 nan 0.000 0.537 34 D N 1.795 122.234 120.400 0.065 0.000 2.158 34 D HA -0.142 4.497 4.640 -0.001 0.000 0.197 34 D C 0.898 177.126 176.300 -0.119 0.000 0.995 34 D CA 1.851 55.818 54.000 -0.055 0.000 0.846 34 D CB -0.296 40.402 40.800 -0.170 0.000 0.941 34 D HN 0.640 nan 8.370 nan 0.000 0.456 35 I N -1.047 119.454 120.570 -0.115 0.000 2.418 35 I HA 0.406 4.575 4.170 -0.001 0.000 0.287 35 I C -0.279 175.798 176.117 -0.067 0.000 1.008 35 I CA -1.153 60.091 61.300 -0.093 0.000 1.104 35 I CB 2.185 40.130 38.000 -0.090 0.000 1.264 35 I HN -0.304 nan 8.210 nan 0.000 0.438 36 V N 2.161 122.052 119.914 -0.038 0.000 2.732 36 V HA 0.954 5.073 4.120 -0.001 0.000 0.310 36 V C 0.350 176.432 176.094 -0.019 0.000 1.053 36 V CA -0.190 62.096 62.300 -0.024 0.000 0.957 36 V CB 1.504 33.322 31.823 -0.007 0.000 1.018 36 V HN 0.979 nan 8.190 nan 0.000 0.452 37 G N 1.354 110.144 108.800 -0.017 0.000 4.956 37 G HA2 0.301 4.260 3.960 -0.001 0.000 0.290 37 G HA3 0.301 4.260 3.960 -0.001 0.000 0.290 37 G C 0.046 174.941 174.900 -0.008 0.000 1.352 37 G CA -0.116 44.978 45.100 -0.011 0.000 0.983 37 G HN 0.743 nan 8.290 nan 0.000 0.581 38 D N 0.442 120.838 120.400 -0.006 0.000 2.268 38 D HA -0.284 4.355 4.640 -0.001 0.000 0.189 38 D C 2.760 179.057 176.300 -0.004 0.000 1.010 38 D CA 2.059 56.057 54.000 -0.004 0.000 0.862 38 D CB -0.526 40.273 40.800 -0.002 0.000 0.943 38 D HN 0.522 nan 8.370 nan 0.000 0.451 39 C N -0.356 118.942 119.300 -0.004 0.000 2.419 39 C HA 0.249 4.708 4.460 -0.001 0.000 0.283 39 C C 2.046 177.034 174.990 -0.004 0.000 1.373 39 C CA 1.038 60.054 59.018 -0.004 0.000 1.781 39 C CB -0.869 26.868 27.740 -0.004 0.000 1.886 39 C HN 0.557 nan 8.230 nan 0.000 0.520 40 G N -0.781 108.016 108.800 -0.005 0.000 2.184 40 G HA2 0.301 4.260 3.960 -0.001 0.000 0.206 40 G HA3 0.301 4.260 3.960 -0.001 0.000 0.206 40 G C 1.101 175.999 174.900 -0.004 0.000 0.995 40 G CA 0.594 45.691 45.100 -0.005 0.000 0.651 40 G HN 2.168 nan 8.290 nan 0.000 0.511 41 G N -0.679 108.119 108.800 -0.003 0.000 2.164 41 G HA2 0.142 4.101 3.960 -0.001 0.000 0.212 41 G HA3 0.142 4.101 3.960 -0.001 0.000 0.212 41 G C 0.912 175.811 174.900 -0.001 0.000 1.031 41 G CA 1.374 46.473 45.100 -0.002 0.000 0.730 41 G HN 2.221 nan 8.290 nan 0.000 0.501 42 S N -1.169 114.529 115.700 -0.002 0.000 2.539 42 S HA 0.627 5.096 4.470 -0.001 0.000 0.221 42 S C 1.371 175.969 174.600 -0.003 0.000 0.987 42 S CA 1.196 59.395 58.200 -0.002 0.000 0.929 42 S CB 0.601 63.799 63.200 -0.003 0.000 0.832 42 S HN 2.344 nan 8.310 nan 0.000 0.492 43 A N 0.172 122.990 122.820 -0.004 0.000 2.632 43 A HA -0.071 4.248 4.320 -0.001 0.000 0.294 43 A C 0.833 178.412 177.584 -0.008 0.000 1.447 43 A CA 0.583 52.616 52.037 -0.006 0.000 0.728 43 A CB -2.250 16.746 19.000 -0.006 0.000 1.102 43 A HN 0.785 nan 8.150 nan 0.000 0.422 44 S N -2.225 113.470 115.700 -0.008 0.000 2.744 44 S HA 0.151 4.620 4.470 -0.001 0.000 0.265 44 S C 1.308 175.903 174.600 -0.010 0.000 1.065 44 S CA 0.685 58.880 58.200 -0.008 0.000 1.191 44 S CB 0.251 63.447 63.200 -0.006 0.000 1.150 44 S HN 1.882 nan 8.310 nan 0.000 0.646 45 C N -0.068 119.226 119.300 -0.010 0.000 3.276 45 C HA 0.810 5.269 4.460 -0.001 0.000 0.512 45 C C 1.462 176.443 174.990 -0.014 0.000 1.376 45 C CA 0.347 59.359 59.018 -0.010 0.000 2.319 45 C CB -0.247 27.490 27.740 -0.006 0.000 3.330 45 C HN 0.838 nan 8.230 nan 0.000 0.596 46 A N 1.483 124.293 122.820 -0.016 0.000 3.061 46 A HA -0.181 4.138 4.320 -0.001 0.000 0.244 46 A C 1.213 178.796 177.584 -0.002 0.000 1.357 46 A CA 1.576 53.597 52.037 -0.026 0.000 0.889 46 A CB -2.791 16.176 19.000 -0.054 0.000 1.092 46 A HN 1.557 nan 8.150 nan 0.000 0.694 47 T N -3.426 111.131 114.554 0.006 0.000 3.081 47 T HA 0.158 4.507 4.350 -0.001 0.000 0.250 47 T C 1.654 176.363 174.700 0.015 0.000 1.100 47 T CA 1.232 63.340 62.100 0.014 0.000 1.038 47 T CB -1.117 67.754 68.868 0.004 0.000 0.962 47 T HN 1.485 nan 8.240 nan 0.000 0.516 48 C N 0.557 119.868 119.300 0.018 0.000 2.522 48 C HA 0.205 4.664 4.460 -0.001 0.000 0.271 48 C C 1.402 176.416 174.990 0.039 0.000 1.425 48 C CA -1.250 57.779 59.018 0.019 0.000 1.751 48 C CB -2.574 25.174 27.740 0.014 0.000 1.775 48 C HN 0.692 nan 8.230 nan 0.000 0.557 49 H N 1.572 120.591 119.070 -0.086 0.000 3.167 49 H HA 0.313 4.867 4.556 -0.002 0.000 0.306 49 H C -0.342 174.859 175.328 -0.212 0.000 0.965 49 H CA 0.985 56.950 56.048 -0.140 0.000 1.408 49 H CB 0.499 30.169 29.762 -0.154 0.000 1.406 49 H HN 0.506 nan 8.280 nan 0.000 0.576 50 V N 3.269 123.084 119.914 -0.166 0.000 3.012 50 V HA 0.280 4.399 4.120 -0.001 0.000 0.307 50 V C -1.427 174.492 176.094 -0.291 0.000 1.166 50 V CA -1.200 60.880 62.300 -0.367 0.000 0.974 50 V CB 1.247 32.988 31.823 -0.137 0.000 1.040 50 V HN 0.616 nan 8.190 nan 0.000 0.428 51 Y N 1.959 122.199 120.300 -0.099 0.000 2.350 51 Y HA 0.638 5.187 4.550 -0.000 0.000 0.340 51 Y C 0.486 176.371 175.900 -0.025 0.000 1.006 51 Y CA -0.824 57.258 58.100 -0.030 0.000 1.166 51 Y CB 1.671 40.108 38.460 -0.039 0.000 1.168 51 Y HN 0.553 nan 8.280 nan 0.000 0.502 52 V N 3.865 123.864 119.914 0.142 0.000 2.509 52 V HA 0.114 4.234 4.120 -0.001 0.000 0.284 52 V C 0.198 176.356 176.094 0.107 0.000 1.047 52 V CA -1.083 61.262 62.300 0.075 0.000 0.952 52 V CB 1.029 32.889 31.823 0.062 0.000 0.988 52 V HN 0.718 nan 8.190 nan 0.000 0.469 53 N N 2.391 121.155 118.700 0.106 0.000 2.525 53 N HA 0.051 4.790 4.740 -0.001 0.000 0.271 53 N C 1.191 176.792 175.510 0.151 0.000 1.194 53 N CA 0.039 53.166 53.050 0.128 0.000 0.964 53 N CB 1.198 39.773 38.487 0.147 0.000 1.126 53 N HN 0.876 nan 8.380 nan 0.000 0.452 54 E N 2.356 122.611 120.200 0.092 0.000 2.219 54 E HA -0.233 4.116 4.350 -0.001 0.000 0.198 54 E C 1.320 177.944 176.600 0.040 0.000 0.998 54 E CA 1.221 57.657 56.400 0.059 0.000 0.818 54 E CB 0.032 29.747 29.700 0.026 0.000 0.741 54 E HN 0.677 nan 8.360 nan 0.000 0.477 55 A N -0.178 122.679 122.820 0.061 0.000 2.032 55 A HA -0.175 4.144 4.320 -0.001 0.000 0.221 55 A C 1.342 178.729 177.584 -0.328 0.000 1.165 55 A CA 1.528 53.511 52.037 -0.089 0.000 0.645 55 A CB -0.383 18.645 19.000 0.046 0.000 0.807 55 A HN 0.427 nan 8.150 nan 0.000 0.453 56 F N -2.812 117.132 119.950 -0.010 0.000 2.856 56 F HA 0.145 4.672 4.527 -0.000 0.000 0.338 56 F C 1.920 177.717 175.800 -0.005 0.000 1.100 56 F CA 0.313 58.306 58.000 -0.011 0.000 1.150 56 F CB -0.509 38.479 39.000 -0.021 0.000 1.101 56 F HN -0.053 nan 8.300 nan 0.000 0.548 57 T N -0.135 114.512 114.554 0.155 0.000 2.836 57 T HA -0.211 4.138 4.350 -0.001 0.000 0.268 57 T C 0.596 175.337 174.700 0.069 0.000 1.080 57 T CA 1.674 63.833 62.100 0.098 0.000 1.128 57 T CB -0.336 68.573 68.868 0.068 0.000 0.839 57 T HN 0.103 nan 8.240 nan 0.000 0.507 58 D N -0.010 120.421 120.400 0.053 0.000 2.326 58 D HA 0.337 4.976 4.640 -0.001 0.000 0.251 58 D C 0.309 176.635 176.300 0.044 0.000 1.023 58 D CA -0.682 53.337 54.000 0.031 0.000 0.966 58 D CB 0.804 41.605 40.800 0.001 0.000 1.156 58 D HN -0.224 nan 8.370 nan 0.000 0.494 59 K N -0.101 120.318 120.400 0.032 0.000 3.071 59 K HA -0.140 4.180 4.320 -0.001 0.000 0.265 59 K C -1.363 175.269 176.600 0.054 0.000 1.060 59 K CA 0.496 56.804 56.287 0.036 0.000 0.767 59 K CB -1.504 31.015 32.500 0.031 0.000 1.241 59 K HN 0.117 nan 8.250 nan 0.000 0.486 60 V N 1.091 121.034 119.914 0.050 0.000 2.380 60 V HA 0.428 4.547 4.120 -0.001 0.000 0.272 60 V C -2.235 173.878 176.094 0.033 0.000 1.011 60 V CA -1.874 60.455 62.300 0.048 0.000 0.826 60 V CB 0.989 32.848 31.823 0.060 0.000 1.040 60 V HN 0.250 nan 8.190 nan 0.000 0.441 61 P HA -0.150 nan 4.420 nan 0.000 0.127 61 P C 0.459 177.770 177.300 0.019 0.000 0.751 61 P CA 1.420 64.531 63.100 0.019 0.000 1.081 61 P CB -0.431 31.278 31.700 0.015 0.000 1.493 62 A N 3.872 126.703 122.820 0.019 0.000 2.600 62 A HA 0.228 4.548 4.320 -0.001 0.000 0.244 62 A C 1.128 178.722 177.584 0.016 0.000 1.016 62 A CA 0.399 52.447 52.037 0.019 0.000 0.778 62 A CB -0.193 18.816 19.000 0.016 0.000 0.920 62 A HN 0.678 nan 8.150 nan 0.000 0.513 63 A N 3.837 126.667 122.820 0.017 0.000 2.567 63 A HA 0.362 4.681 4.320 -0.001 0.000 0.240 63 A C 0.730 178.320 177.584 0.009 0.000 1.053 63 A CA 0.359 52.403 52.037 0.012 0.000 0.755 63 A CB -0.433 18.575 19.000 0.014 0.000 0.978 63 A HN 1.253 nan 8.150 nan 0.000 0.507 64 N N 1.570 120.273 118.700 0.005 0.000 2.495 64 N HA 0.239 4.978 4.740 -0.001 0.000 0.294 64 N C 0.488 175.999 175.510 0.001 0.000 1.276 64 N CA 0.043 53.095 53.050 0.004 0.000 0.973 64 N CB 0.170 38.658 38.487 0.003 0.000 1.143 64 N HN 0.616 nan 8.380 nan 0.000 0.589 65 E N -0.907 119.293 120.200 0.000 0.000 2.118 65 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 65 E C 1.711 178.309 176.600 -0.004 0.000 0.992 65 E CA 0.818 57.217 56.400 -0.002 0.000 0.804 65 E CB -0.062 29.637 29.700 -0.001 0.000 0.741 65 E HN 0.370 nan 8.360 nan 0.000 0.458 66 R N 0.997 121.495 120.500 -0.004 0.000 2.103 66 R HA -0.211 4.128 4.340 -0.001 0.000 0.234 66 R C 2.319 178.613 176.300 -0.010 0.000 1.132 66 R CA 1.780 57.877 56.100 -0.006 0.000 0.925 66 R CB -0.427 29.871 30.300 -0.004 0.000 0.842 66 R HN 0.276 nan 8.270 nan 0.000 0.430 67 E N 0.262 120.457 120.200 -0.009 0.000 2.058 67 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 67 E C 2.177 178.765 176.600 -0.020 0.000 0.997 67 E CA 1.399 57.791 56.400 -0.014 0.000 0.801 67 E CB -0.133 29.563 29.700 -0.007 0.000 0.746 67 E HN 0.326 nan 8.360 nan 0.000 0.450 68 I N 0.615 121.177 120.570 -0.013 0.000 2.194 68 I HA -0.246 3.924 4.170 -0.001 0.000 0.246 68 I C 2.569 178.674 176.117 -0.020 0.000 1.093 68 I CA 1.310 62.602 61.300 -0.014 0.000 1.355 68 I CB -0.656 37.341 38.000 -0.006 0.000 1.046 68 I HN 0.257 nan 8.210 nan 0.000 0.413 69 G N 0.645 109.435 108.800 -0.017 0.000 2.418 69 G HA2 -0.212 3.748 3.960 -0.001 0.000 0.217 69 G HA3 -0.212 3.748 3.960 -0.001 0.000 0.217 69 G C 1.656 176.541 174.900 -0.025 0.000 1.158 69 G CA 0.531 45.621 45.100 -0.017 0.000 0.771 69 G HN 0.111 nan 8.290 nan 0.000 0.545 70 M N 0.231 119.813 119.600 -0.030 0.000 2.064 70 M HA 0.134 4.613 4.480 -0.001 0.000 0.260 70 M C 2.748 179.008 176.300 -0.066 0.000 1.073 70 M CA 0.834 56.111 55.300 -0.040 0.000 1.124 70 M CB -1.417 31.162 32.600 -0.036 0.000 1.326 70 M HN 0.163 nan 8.290 nan 0.000 0.410 71 L N 0.025 121.199 121.223 -0.081 0.000 2.123 71 L HA -0.289 4.051 4.340 -0.001 0.000 0.217 71 L C 2.472 179.264 176.870 -0.130 0.000 1.081 71 L CA 1.499 56.256 54.840 -0.138 0.000 0.772 71 L CB -0.802 41.195 42.059 -0.104 0.000 0.890 71 L HN 0.456 nan 8.230 nan 0.000 0.437 72 E N -0.269 119.887 120.200 -0.073 0.000 2.160 72 E HA -0.201 4.149 4.350 -0.001 0.000 0.195 72 E C 1.973 178.544 176.600 -0.049 0.000 0.991 72 E CA 1.428 57.798 56.400 -0.050 0.000 0.810 72 E CB 0.104 29.786 29.700 -0.029 0.000 0.742 72 E HN 0.461 nan 8.360 nan 0.000 0.466 73 S N 0.303 115.969 115.700 -0.056 0.000 2.558 73 S HA -0.007 4.462 4.470 -0.001 0.000 0.217 73 S C 0.603 175.172 174.600 -0.052 0.000 0.975 73 S CA 0.217 58.392 58.200 -0.042 0.000 0.912 73 S CB 0.201 63.382 63.200 -0.032 0.000 0.776 73 S HN 0.276 nan 8.310 nan 0.000 0.526 74 V N 2.052 121.902 119.914 -0.107 0.000 2.583 74 V HA 0.008 4.127 4.120 -0.001 0.000 0.302 74 V C 1.191 177.279 176.094 -0.010 0.000 1.033 74 V CA 0.253 62.480 62.300 -0.120 0.000 1.194 74 V CB -0.595 30.972 31.823 -0.426 0.000 0.879 74 V HN 0.220 nan 8.190 nan 0.000 0.482 75 T N 3.951 118.525 114.554 0.033 0.000 2.759 75 T HA -0.007 4.342 4.350 -0.001 0.000 0.269 75 T C 1.283 176.036 174.700 0.089 0.000 1.042 75 T CA 1.732 63.864 62.100 0.052 0.000 1.140 75 T CB -0.147 68.751 68.868 0.050 0.000 0.864 75 T HN 1.283 nan 8.240 nan 0.000 0.455 76 A N 1.286 124.196 122.820 0.148 0.000 2.262 76 A HA 0.308 4.627 4.320 -0.001 0.000 0.273 76 A C 0.483 178.205 177.584 0.230 0.000 1.202 76 A CA -0.528 51.627 52.037 0.198 0.000 0.811 76 A CB 0.059 19.195 19.000 0.226 0.000 1.159 76 A HN 0.428 nan 8.150 nan 0.000 0.505 77 E N -0.141 120.226 120.200 0.278 0.000 2.360 77 E HA 0.186 4.535 4.350 -0.001 0.000 0.269 77 E C -1.085 175.724 176.600 0.349 0.000 1.022 77 E CA -0.444 56.102 56.400 0.244 0.000 0.887 77 E CB 0.464 30.273 29.700 0.182 0.000 0.990 77 E HN 0.481 nan 8.360 nan 0.000 0.426 78 L N 5.373 126.718 121.223 0.202 0.000 2.261 78 L HA 0.299 4.638 4.340 -0.001 0.000 0.289 78 L C -0.641 176.340 176.870 0.184 0.000 1.059 78 L CA 0.094 55.041 54.840 0.179 0.000 0.816 78 L CB 0.407 42.498 42.059 0.053 0.000 1.191 78 L HN 0.605 nan 8.230 nan 0.000 0.431 79 K N 5.944 126.512 120.400 0.280 0.000 2.221 79 K HA 0.454 4.773 4.320 -0.001 0.000 0.243 79 K C -1.839 174.849 176.600 0.146 0.000 0.968 79 K CA -1.699 54.686 56.287 0.163 0.000 0.846 79 K CB 1.140 33.688 32.500 0.079 0.000 1.141 79 K HN 0.251 nan 8.250 nan 0.000 0.434 80 P HA -0.157 nan 4.420 nan 0.000 0.226 80 P C 0.040 177.392 177.300 0.087 0.000 1.146 80 P CA 1.158 64.299 63.100 0.068 0.000 0.773 80 P CB 0.075 31.799 31.700 0.041 0.000 0.772 81 N N -2.816 115.960 118.700 0.128 0.000 2.235 81 N HA 0.073 4.812 4.740 -0.001 0.000 0.231 81 N C -0.313 175.327 175.510 0.216 0.000 1.177 81 N CA -0.051 53.084 53.050 0.143 0.000 0.874 81 N CB -0.029 38.533 38.487 0.123 0.000 1.097 81 N HN -0.190 nan 8.380 nan 0.000 0.518 82 S N 1.307 117.167 115.700 0.266 0.000 2.549 82 S HA 0.390 4.859 4.470 -0.001 0.000 0.279 82 S C 0.106 174.802 174.600 0.160 0.000 1.321 82 S CA -0.246 58.144 58.200 0.316 0.000 1.054 82 S CB 0.881 64.286 63.200 0.340 0.000 0.899 82 S HN 0.247 nan 8.310 nan 0.000 0.497 83 R N 1.158 121.750 120.500 0.153 0.000 2.752 83 R HA 0.400 4.739 4.340 -0.001 0.000 0.271 83 R C -1.474 174.869 176.300 0.071 0.000 1.026 83 R CA -0.770 55.375 56.100 0.076 0.000 0.901 83 R CB 0.749 31.082 30.300 0.055 0.000 1.243 83 R HN 0.507 nan 8.270 nan 0.000 0.463 84 L N 1.978 123.219 121.223 0.030 0.000 2.259 84 L HA 0.180 4.519 4.340 -0.001 0.000 0.288 84 L C 1.570 178.452 176.870 0.019 0.000 1.051 84 L CA -0.214 54.640 54.840 0.022 0.000 0.824 84 L CB 1.460 43.521 42.059 0.004 0.000 1.206 84 L HN 0.832 nan 8.230 nan 0.000 0.429 85 S N 0.062 115.775 115.700 0.022 0.000 2.440 85 S HA -0.210 4.260 4.470 -0.001 0.000 0.240 85 S C 1.724 176.336 174.600 0.020 0.000 1.014 85 S CA 1.080 59.292 58.200 0.020 0.000 0.980 85 S CB -0.723 62.502 63.200 0.043 0.000 0.775 85 S HN 0.885 nan 8.310 nan 0.000 0.499 86 C N -0.627 118.682 119.300 0.015 0.000 2.481 86 C HA 0.282 4.741 4.460 -0.001 0.000 0.275 86 C C 1.689 176.683 174.990 0.007 0.000 1.419 86 C CA -0.354 58.670 59.018 0.010 0.000 1.773 86 C CB -1.008 26.735 27.740 0.006 0.000 1.862 86 C HN 0.366 nan 8.230 nan 0.000 0.530 87 Q N 0.792 120.596 119.800 0.007 0.000 2.225 87 Q HA 0.481 4.821 4.340 -0.001 0.000 0.259 87 Q C -0.241 175.762 176.000 0.006 0.000 0.872 87 Q CA 0.245 56.052 55.803 0.006 0.000 1.042 87 Q CB 0.156 28.898 28.738 0.005 0.000 1.142 87 Q HN 0.759 nan 8.270 nan 0.000 0.463 88 I N 1.772 122.345 120.570 0.004 0.000 2.563 88 I HA 0.230 4.399 4.170 -0.001 0.000 0.276 88 I C -0.720 175.396 176.117 -0.001 0.000 1.074 88 I CA -1.010 60.290 61.300 -0.000 0.000 1.124 88 I CB 0.968 38.962 38.000 -0.012 0.000 1.225 88 I HN -0.061 nan 8.210 nan 0.000 0.482 89 I N 4.954 125.525 120.570 0.002 0.000 2.389 89 I HA 0.157 4.327 4.170 -0.001 0.000 0.295 89 I C 0.474 176.591 176.117 -0.000 0.000 1.117 89 I CA -0.280 61.021 61.300 0.003 0.000 1.317 89 I CB -0.138 37.865 38.000 0.005 0.000 1.431 89 I HN 0.504 nan 8.210 nan 0.000 0.521 90 M N 7.159 126.757 119.600 -0.004 0.000 2.290 90 M HA 0.184 4.663 4.480 -0.001 0.000 0.356 90 M C 0.265 176.564 176.300 -0.001 0.000 1.448 90 M CA 0.649 55.943 55.300 -0.010 0.000 0.993 90 M CB -0.414 32.178 32.600 -0.013 0.000 1.934 90 M HN 0.886 nan 8.290 nan 0.000 0.461 91 T N 3.321 117.877 114.554 0.004 0.000 2.901 91 T HA 0.648 4.998 4.350 -0.001 0.000 0.293 91 T C -2.369 172.340 174.700 0.016 0.000 1.084 91 T CA -1.616 60.491 62.100 0.011 0.000 1.008 91 T CB 1.369 70.246 68.868 0.015 0.000 1.170 91 T HN 0.395 nan 8.240 nan 0.000 0.509 92 P HA -0.078 nan 4.420 nan 0.000 0.216 92 P C 1.132 178.453 177.300 0.034 0.000 1.153 92 P CA 0.970 64.083 63.100 0.021 0.000 0.858 92 P CB 0.057 31.768 31.700 0.017 0.000 0.789 93 E N -1.213 119.008 120.200 0.035 0.000 2.527 93 E HA -0.050 4.299 4.350 -0.001 0.000 0.204 93 E C 0.733 177.381 176.600 0.081 0.000 1.132 93 E CA 0.560 56.987 56.400 0.046 0.000 0.905 93 E CB -1.016 28.705 29.700 0.035 0.000 0.875 93 E HN 0.221 nan 8.360 nan 0.000 0.548 94 L N -0.371 120.902 121.223 0.084 0.000 3.333 94 L HA 0.213 4.552 4.340 -0.001 0.000 0.299 94 L C 0.304 177.226 176.870 0.087 0.000 1.256 94 L CA -0.458 54.454 54.840 0.121 0.000 1.037 94 L CB 0.522 42.611 42.059 0.050 0.000 1.423 94 L HN -0.020 nan 8.230 nan 0.000 0.605 95 D N 1.204 121.658 120.400 0.091 0.000 2.449 95 D HA 0.070 4.709 4.640 -0.001 0.000 0.236 95 D C 1.187 177.546 176.300 0.098 0.000 1.149 95 D CA 1.718 55.752 54.000 0.057 0.000 0.878 95 D CB 1.316 42.148 40.800 0.055 0.000 1.198 95 D HN 0.348 nan 8.370 nan 0.000 0.446 96 G N 3.246 112.047 108.800 0.001 0.000 2.179 96 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.257 96 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.257 96 G C 0.650 175.406 174.900 -0.240 0.000 1.010 96 G CA 0.378 45.478 45.100 -0.000 0.000 0.736 96 G HN 0.633 nan 8.290 nan 0.000 0.513 97 I N 0.117 120.296 120.570 -0.652 0.000 2.696 97 I HA 0.447 4.616 4.170 -0.001 0.000 0.284 97 I C 0.193 175.825 176.117 -0.809 0.000 1.129 97 I CA -0.433 59.988 61.300 -1.464 0.000 1.410 97 I CB 0.945 38.327 38.000 -1.030 0.000 1.399 97 I HN -0.076 nan 8.210 nan 0.000 0.579 98 V N 8.096 127.575 119.914 -0.725 0.000 2.376 98 V HA 0.273 4.392 4.120 -0.001 0.000 0.287 98 V C -0.249 175.687 176.094 -0.264 0.000 1.015 98 V CA -0.571 61.523 62.300 -0.344 0.000 0.834 98 V CB 1.424 33.171 31.823 -0.128 0.000 1.001 98 V HN 0.565 nan 8.190 nan 0.000 0.428 99 V N 1.297 121.025 119.914 -0.310 0.000 2.532 99 V HA 0.677 4.796 4.120 -0.001 0.000 0.295 99 V C -0.435 175.603 176.094 -0.094 0.000 1.041 99 V CA -0.557 61.617 62.300 -0.209 0.000 0.926 99 V CB 1.989 33.631 31.823 -0.302 0.000 0.992 99 V HN 0.708 nan 8.190 nan 0.000 0.457 100 D N 3.378 123.775 120.400 -0.005 0.000 2.329 100 D HA 0.350 4.989 4.640 -0.001 0.000 0.232 100 D C -0.385 175.903 176.300 -0.019 0.000 1.088 100 D CA -0.138 53.903 54.000 0.069 0.000 0.835 100 D CB 2.159 43.098 40.800 0.232 0.000 1.078 100 D HN 0.509 nan 8.370 nan 0.000 0.495 101 V N 5.217 125.122 119.914 -0.014 0.000 2.397 101 V HA 0.103 4.222 4.120 -0.001 0.000 0.262 101 V C -1.791 174.228 176.094 -0.124 0.000 1.047 101 V CA -1.134 61.102 62.300 -0.107 0.000 1.003 101 V CB 0.397 32.171 31.823 -0.081 0.000 1.037 101 V HN 0.332 nan 8.190 nan 0.000 0.480 102 P HA 0.015 nan 4.420 nan 0.000 0.270 102 P C -0.332 176.938 177.300 -0.051 0.000 1.227 102 P CA -0.293 62.693 63.100 -0.189 0.000 0.788 102 P CB 0.391 31.750 31.700 -0.568 0.000 0.926 103 D N 0.954 121.421 120.400 0.111 0.000 2.358 103 D HA 0.045 4.684 4.640 -0.001 0.000 0.258 103 D C 0.331 176.719 176.300 0.147 0.000 1.223 103 D CA -0.290 53.858 54.000 0.246 0.000 0.886 103 D CB 0.274 41.221 40.800 0.245 0.000 1.120 103 D HN 0.219 nan 8.370 nan 0.000 0.482 104 R N 0.000 120.556 120.500 0.093 0.000 2.786 104 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 104 R CA 0.000 56.131 56.100 0.051 0.000 0.921 104 R CB 0.000 30.383 30.300 0.138 0.000 0.687 104 R HN 0.000 nan 8.270 nan 0.000 0.535