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 2a6s_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKLIWSEESW DDYLYWQETD KRIVKKINEL IKDTRRTPFE GKGKPEPLKH DATA SEQUENCE NLSGFWSRRI TEEHRLVYAV TDDSLLIAAC RYHY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.258 55.300 -0.069 0.000 0.988 1 M CB 0.000 32.542 32.600 -0.096 0.000 1.302 2 K N 2.168 122.531 120.400 -0.062 0.000 2.126 2 K HA 0.643 4.962 4.320 -0.002 0.000 0.257 2 K C -1.199 175.350 176.600 -0.084 0.000 1.007 2 K CA -0.715 55.539 56.287 -0.056 0.000 0.928 2 K CB 1.152 33.627 32.500 -0.041 0.000 1.013 2 K HN 0.520 nan 8.250 nan 0.000 0.473 3 L N 3.108 124.284 121.223 -0.078 0.000 2.325 3 L HA 0.463 4.802 4.340 -0.002 0.000 0.281 3 L C -1.370 175.422 176.870 -0.130 0.000 1.004 3 L CA -0.200 54.550 54.840 -0.150 0.000 0.823 3 L CB 0.969 42.961 42.059 -0.111 0.000 1.236 3 L HN 0.499 nan 8.230 nan 0.000 0.415 4 I N 4.450 124.896 120.570 -0.207 0.000 2.406 4 I HA 0.375 4.543 4.170 -0.002 0.000 0.290 4 I C -1.227 174.804 176.117 -0.142 0.000 0.999 4 I CA -0.427 60.819 61.300 -0.089 0.000 1.124 4 I CB 1.396 39.378 38.000 -0.031 0.000 1.289 4 I HN 0.568 nan 8.210 nan 0.000 0.441 5 W N 4.072 125.386 121.300 0.023 0.000 2.627 5 W HA 0.571 5.230 4.660 -0.002 0.000 0.339 5 W C 0.396 176.976 176.519 0.100 0.000 1.058 5 W CA -0.516 56.891 57.345 0.102 0.000 1.223 5 W CB 1.651 31.220 29.460 0.182 0.000 1.389 5 W HN 0.445 nan 8.180 nan 0.000 0.541 6 S N -0.033 115.906 115.700 0.398 0.000 2.707 6 S HA 0.290 4.759 4.470 -0.002 0.000 0.276 6 S C 0.663 175.448 174.600 0.307 0.000 1.179 6 S CA -0.538 57.827 58.200 0.275 0.000 0.992 6 S CB 1.392 64.730 63.200 0.230 0.000 1.030 6 S HN 0.541 nan 8.310 nan 0.000 0.554 7 E N 0.830 121.162 120.200 0.221 0.000 2.110 7 E HA -0.104 4.245 4.350 -0.002 0.000 0.193 7 E C 1.702 178.448 176.600 0.245 0.000 0.988 7 E CA 1.512 58.046 56.400 0.222 0.000 0.804 7 E CB -0.328 29.462 29.700 0.150 0.000 0.745 7 E HN 0.759 nan 8.360 nan 0.000 0.458 8 E N 0.243 120.571 120.200 0.214 0.000 2.047 8 E HA -0.142 4.207 4.350 -0.002 0.000 0.191 8 E C 2.126 178.872 176.600 0.242 0.000 0.987 8 E CA 1.529 58.043 56.400 0.191 0.000 0.799 8 E CB -0.226 29.570 29.700 0.160 0.000 0.752 8 E HN 0.303 nan 8.360 nan 0.000 0.449 9 S N -0.003 115.903 115.700 0.344 0.000 2.406 9 S HA -0.136 4.333 4.470 -0.002 0.000 0.228 9 S C 1.819 176.748 174.600 0.548 0.000 1.020 9 S CA 0.349 58.831 58.200 0.469 0.000 0.965 9 S CB -0.635 62.898 63.200 0.555 0.000 0.798 9 S HN 0.549 nan 8.310 nan 0.000 0.488 10 W N 2.427 123.882 121.300 0.257 0.000 2.388 10 W HA -0.146 4.513 4.660 -0.001 0.000 0.294 10 W C 1.662 178.185 176.519 0.007 0.000 1.212 10 W CA 1.615 58.931 57.345 -0.050 0.000 1.271 10 W CB -0.381 29.028 29.460 -0.086 0.000 1.126 10 W HN 0.464 nan 8.180 nan 0.000 0.535 11 D N 0.661 121.115 120.400 0.090 0.000 2.117 11 D HA -0.226 4.412 4.640 -0.002 0.000 0.197 11 D C 1.591 177.845 176.300 -0.077 0.000 0.987 11 D CA 2.002 55.982 54.000 -0.035 0.000 0.829 11 D CB -0.300 40.525 40.800 0.042 0.000 0.961 11 D HN -0.079 nan 8.370 nan 0.000 0.460 12 D N -0.865 119.547 120.400 0.019 0.000 2.104 12 D HA -0.199 4.440 4.640 -0.002 0.000 0.194 12 D C 1.699 178.043 176.300 0.073 0.000 0.994 12 D CA 0.829 54.837 54.000 0.013 0.000 0.830 12 D CB -0.537 40.363 40.800 0.167 0.000 0.959 12 D HN 0.340 nan 8.370 nan 0.000 0.452 13 Y N 1.202 121.442 120.300 -0.099 0.000 2.181 13 Y HA -0.102 4.447 4.550 -0.001 0.000 0.288 13 Y C 2.240 177.914 175.900 -0.375 0.000 1.146 13 Y CA 1.104 59.078 58.100 -0.211 0.000 1.164 13 Y CB -0.409 37.644 38.460 -0.679 0.000 0.982 13 Y HN -0.076 nan 8.280 nan 0.000 0.515 14 L N -1.312 119.586 121.223 -0.541 0.000 2.131 14 L HA -0.244 4.095 4.340 -0.002 0.000 0.210 14 L C 2.288 178.954 176.870 -0.339 0.000 1.092 14 L CA 1.571 56.091 54.840 -0.533 0.000 0.759 14 L CB -0.841 40.919 42.059 -0.498 0.000 0.903 14 L HN 0.311 nan 8.230 nan 0.000 0.435 15 Y N -0.345 119.717 120.300 -0.398 0.000 2.145 15 Y HA -0.272 4.277 4.550 -0.001 0.000 0.286 15 Y C 2.126 177.752 175.900 -0.457 0.000 1.145 15 Y CA 1.359 59.191 58.100 -0.448 0.000 1.148 15 Y CB -0.556 37.548 38.460 -0.593 0.000 0.981 15 Y HN 0.059 nan 8.280 nan 0.000 0.507 16 W N 0.836 121.910 121.300 -0.377 0.000 2.402 16 W HA -0.162 4.496 4.660 -0.004 0.000 0.286 16 W C 2.509 178.745 176.519 -0.471 0.000 1.221 16 W CA 1.170 58.237 57.345 -0.462 0.000 1.257 16 W CB -0.303 28.983 29.460 -0.291 0.000 1.120 16 W HN 0.107 nan 8.180 nan 0.000 0.551 17 Q N 0.283 119.903 119.800 -0.301 0.000 2.170 17 Q HA -0.234 4.104 4.340 -0.002 0.000 0.203 17 Q C 1.841 177.691 176.000 -0.251 0.000 0.976 17 Q CA 1.848 57.462 55.803 -0.314 0.000 0.858 17 Q CB -0.262 28.236 28.738 -0.399 0.000 0.907 17 Q HN 0.553 nan 8.270 nan 0.000 0.433 18 E N -1.263 118.758 120.200 -0.298 0.000 2.474 18 E HA 0.045 4.393 4.350 -0.002 0.000 0.195 18 E C 0.923 177.345 176.600 -0.297 0.000 1.039 18 E CA 0.609 56.856 56.400 -0.256 0.000 0.881 18 E CB 0.517 30.080 29.700 -0.229 0.000 0.970 18 E HN 0.017 nan 8.360 nan 0.000 0.486 19 T N -0.250 114.069 114.554 -0.392 0.000 3.114 19 T HA 0.039 4.388 4.350 -0.002 0.000 0.240 19 T C -0.213 174.412 174.700 -0.126 0.000 0.983 19 T CA 0.336 62.209 62.100 -0.379 0.000 1.151 19 T CB 0.384 68.721 68.868 -0.886 0.000 0.974 19 T HN 0.041 nan 8.240 nan 0.000 0.442 20 D N 0.579 120.977 120.400 -0.004 0.000 2.365 20 D HA 0.276 4.914 4.640 -0.002 0.000 0.235 20 D C 0.326 176.610 176.300 -0.026 0.000 1.368 20 D CA -0.245 53.775 54.000 0.033 0.000 1.001 20 D CB 1.228 42.101 40.800 0.123 0.000 1.364 20 D HN -0.042 nan 8.370 nan 0.000 0.577 21 K N 1.424 121.788 120.400 -0.061 0.000 2.152 21 K HA -0.121 4.197 4.320 -0.002 0.000 0.206 21 K C 1.691 178.239 176.600 -0.087 0.000 1.048 21 K CA 0.976 57.215 56.287 -0.080 0.000 0.933 21 K CB 0.381 32.841 32.500 -0.067 0.000 0.721 21 K HN 0.287 nan 8.250 nan 0.000 0.447 22 R N 0.398 120.848 120.500 -0.084 0.000 2.092 22 R HA -0.034 4.304 4.340 -0.002 0.000 0.231 22 R C 2.160 178.367 176.300 -0.155 0.000 1.119 22 R CA 0.909 56.952 56.100 -0.095 0.000 0.970 22 R CB -0.168 30.087 30.300 -0.075 0.000 0.864 22 R HN 0.116 nan 8.270 nan 0.000 0.440 23 I N 0.323 120.742 120.570 -0.252 0.000 2.353 23 I HA -0.158 4.011 4.170 -0.002 0.000 0.248 23 I C 2.271 178.173 176.117 -0.358 0.000 1.119 23 I CA 1.093 62.109 61.300 -0.473 0.000 1.417 23 I CB -0.789 36.565 38.000 -1.077 0.000 1.078 23 I HN -0.044 nan 8.210 nan 0.000 0.421 24 V N 1.298 121.076 119.914 -0.226 0.000 2.343 24 V HA -0.287 3.832 4.120 -0.002 0.000 0.247 24 V C 2.638 178.717 176.094 -0.026 0.000 1.051 24 V CA 1.931 64.154 62.300 -0.129 0.000 1.036 24 V CB -0.750 30.956 31.823 -0.195 0.000 0.654 24 V HN 0.411 nan 8.190 nan 0.000 0.451 25 K N 0.198 120.566 120.400 -0.054 0.000 2.057 25 K HA -0.211 4.108 4.320 -0.002 0.000 0.207 25 K C 2.224 178.813 176.600 -0.019 0.000 1.049 25 K CA 1.549 57.825 56.287 -0.019 0.000 0.931 25 K CB -0.111 32.369 32.500 -0.034 0.000 0.714 25 K HN 0.401 nan 8.250 nan 0.000 0.440 26 K N 0.392 120.754 120.400 -0.063 0.000 2.097 26 K HA -0.097 4.221 4.320 -0.002 0.000 0.206 26 K C 2.128 178.711 176.600 -0.029 0.000 1.049 26 K CA 1.454 57.705 56.287 -0.060 0.000 0.933 26 K CB -0.114 32.323 32.500 -0.105 0.000 0.717 26 K HN 0.201 nan 8.250 nan 0.000 0.442 27 I N 1.685 122.249 120.570 -0.010 0.000 2.252 27 I HA -0.283 3.886 4.170 -0.002 0.000 0.245 27 I C 1.749 177.927 176.117 0.101 0.000 1.102 27 I CA 0.981 62.326 61.300 0.075 0.000 1.385 27 I CB -0.315 37.812 38.000 0.211 0.000 1.064 27 I HN 0.173 nan 8.210 nan 0.000 0.414 28 N N 0.691 119.474 118.700 0.139 0.000 2.120 28 N HA -0.247 4.492 4.740 -0.002 0.000 0.188 28 N C 1.729 177.260 175.510 0.036 0.000 1.024 28 N CA 1.313 54.433 53.050 0.118 0.000 0.852 28 N CB -0.370 38.199 38.487 0.136 0.000 1.003 28 N HN 0.460 nan 8.380 nan 0.000 0.424 29 E N 0.737 120.946 120.200 0.015 0.000 2.077 29 E HA -0.103 4.246 4.350 -0.002 0.000 0.193 29 E C 1.922 178.500 176.600 -0.036 0.000 0.989 29 E CA 0.682 57.074 56.400 -0.012 0.000 0.800 29 E CB -0.049 29.642 29.700 -0.014 0.000 0.746 29 E HN 0.272 nan 8.360 nan 0.000 0.452 30 L N 0.541 121.741 121.223 -0.039 0.000 2.056 30 L HA -0.153 4.186 4.340 -0.002 0.000 0.207 30 L C 2.527 179.312 176.870 -0.142 0.000 1.078 30 L CA 0.815 55.611 54.840 -0.074 0.000 0.749 30 L CB -0.280 41.748 42.059 -0.052 0.000 0.901 30 L HN 0.253 nan 8.230 nan 0.000 0.433 31 I N -0.134 120.360 120.570 -0.127 0.000 2.226 31 I HA -0.322 3.846 4.170 -0.002 0.000 0.245 31 I C 2.676 178.694 176.117 -0.165 0.000 1.100 31 I CA 1.363 62.551 61.300 -0.186 0.000 1.374 31 I CB -0.275 37.647 38.000 -0.129 0.000 1.057 31 I HN 0.239 nan 8.210 nan 0.000 0.413 32 K N 0.823 121.163 120.400 -0.099 0.000 2.057 32 K HA -0.267 4.052 4.320 -0.002 0.000 0.207 32 K C 1.746 178.281 176.600 -0.108 0.000 1.049 32 K CA 2.100 58.336 56.287 -0.085 0.000 0.931 32 K CB -0.075 32.397 32.500 -0.047 0.000 0.714 32 K HN 0.177 nan 8.250 nan 0.000 0.440 33 D N -0.779 119.554 120.400 -0.112 0.000 2.149 33 D HA -0.085 4.553 4.640 -0.002 0.000 0.201 33 D C 1.399 177.597 176.300 -0.171 0.000 0.972 33 D CA 1.333 55.264 54.000 -0.115 0.000 0.835 33 D CB 0.133 40.880 40.800 -0.088 0.000 0.966 33 D HN 0.158 nan 8.370 nan 0.000 0.476 34 T N -0.438 113.970 114.554 -0.243 0.000 2.821 34 T HA -0.140 4.209 4.350 -0.002 0.000 0.267 34 T C 1.849 176.349 174.700 -0.334 0.000 1.046 34 T CA 1.115 62.998 62.100 -0.362 0.000 1.139 34 T CB -0.187 68.326 68.868 -0.591 0.000 0.871 34 T HN 0.058 nan 8.240 nan 0.000 0.454 35 R N 1.665 122.009 120.500 -0.259 0.000 2.096 35 R HA 0.047 4.386 4.340 -0.002 0.000 0.235 35 R C 2.317 178.509 176.300 -0.179 0.000 1.127 35 R CA 1.523 57.497 56.100 -0.210 0.000 0.968 35 R CB -0.420 29.787 30.300 -0.155 0.000 0.861 35 R HN 0.340 nan 8.270 nan 0.000 0.440 36 R N -0.405 120.001 120.500 -0.156 0.000 2.062 36 R HA -0.037 4.301 4.340 -0.002 0.000 0.231 36 R C -0.212 176.005 176.300 -0.139 0.000 1.136 36 R CA 1.790 57.816 56.100 -0.122 0.000 0.948 36 R CB -0.011 30.232 30.300 -0.094 0.000 0.845 36 R HN 0.395 nan 8.270 nan 0.000 0.430 37 T N -2.426 112.024 114.554 -0.172 0.000 3.103 37 T HA 0.348 4.697 4.350 -0.002 0.000 0.352 37 T C -2.377 172.133 174.700 -0.316 0.000 1.048 37 T CA -1.850 60.137 62.100 -0.189 0.000 1.175 37 T CB 1.880 70.685 68.868 -0.105 0.000 1.029 37 T HN -0.054 nan 8.240 nan 0.000 0.498 38 P HA -0.043 nan 4.420 nan 0.000 0.217 38 P C 0.394 177.094 177.300 -1.000 0.000 1.148 38 P CA 1.162 63.727 63.100 -0.891 0.000 0.834 38 P CB -0.119 30.783 31.700 -1.329 0.000 0.783 39 F N -1.598 118.172 119.950 -0.300 0.000 2.668 39 F HA 0.314 4.840 4.527 -0.002 0.000 0.301 39 F C 0.741 176.478 175.800 -0.105 0.000 1.106 39 F CA -0.281 57.483 58.000 -0.393 0.000 1.289 39 F CB 0.348 38.999 39.000 -0.580 0.000 1.006 39 F HN -0.188 nan 8.300 nan 0.000 0.535 40 E N -0.662 119.551 120.200 0.022 0.000 2.413 40 E HA 0.644 4.993 4.350 -0.002 0.000 0.277 40 E C 0.005 176.615 176.600 0.016 0.000 0.958 40 E CA -0.646 55.789 56.400 0.058 0.000 0.779 40 E CB 2.540 32.271 29.700 0.052 0.000 1.278 40 E HN 0.111 nan 8.360 nan 0.000 0.456 41 G N 1.282 110.102 108.800 0.034 0.000 2.384 41 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.200 41 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.200 41 G C -1.115 173.799 174.900 0.023 0.000 1.205 41 G CA -0.923 44.184 45.100 0.013 0.000 1.116 41 G HN 0.368 nan 8.290 nan 0.000 0.547 42 K N 1.148 121.550 120.400 0.004 0.000 2.484 42 K HA 0.363 4.681 4.320 -0.002 0.000 0.280 42 K C 1.352 177.970 176.600 0.030 0.000 1.013 42 K CA 1.394 57.686 56.287 0.009 0.000 1.029 42 K CB 0.323 32.816 32.500 -0.011 0.000 0.902 42 K HN 2.256 nan 8.250 nan 0.000 0.481 43 G N 2.618 111.442 108.800 0.041 0.000 2.176 43 G HA2 -0.383 3.575 3.960 -0.002 0.000 0.253 43 G HA3 -0.383 3.575 3.960 -0.002 0.000 0.253 43 G C 0.097 175.051 174.900 0.089 0.000 0.979 43 G CA 0.298 45.435 45.100 0.062 0.000 0.641 43 G HN 0.693 nan 8.290 nan 0.000 0.530 44 K N -0.386 120.068 120.400 0.090 0.000 3.974 44 K HA -0.149 4.170 4.320 -0.002 0.000 0.280 44 K C -2.239 174.461 176.600 0.166 0.000 0.949 44 K CA 0.664 57.017 56.287 0.110 0.000 0.817 44 K CB -0.975 31.576 32.500 0.084 0.000 1.535 44 K HN 0.424 nan 8.250 nan 0.000 0.444 45 P HA -0.085 nan 4.420 nan 0.000 0.262 45 P C -0.781 176.773 177.300 0.423 0.000 1.182 45 P CA 0.684 64.009 63.100 0.376 0.000 0.761 45 P CB 0.515 32.453 31.700 0.398 0.000 0.795 46 E N 3.339 123.766 120.200 0.378 0.000 2.356 46 E HA 0.581 4.929 4.350 -0.002 0.000 0.275 46 E C -3.149 173.348 176.600 -0.171 0.000 0.904 46 E CA -2.831 53.651 56.400 0.136 0.000 0.757 46 E CB 1.560 31.286 29.700 0.045 0.000 1.232 46 E HN 0.093 nan 8.360 nan 0.000 0.442 47 P HA 0.199 nan 4.420 nan 0.000 0.274 47 P C -0.756 176.246 177.300 -0.496 0.000 1.237 47 P CA -0.308 62.141 63.100 -1.084 0.000 0.793 47 P CB 0.605 31.575 31.700 -1.215 0.000 0.977 48 L N 1.393 122.371 121.223 -0.409 0.000 2.319 48 L HA 0.601 4.940 4.340 -0.002 0.000 0.267 48 L C 0.424 177.165 176.870 -0.215 0.000 1.011 48 L CA -0.941 53.775 54.840 -0.206 0.000 0.818 48 L CB 1.489 43.495 42.059 -0.088 0.000 1.316 48 L HN 0.227 nan 8.230 nan 0.000 0.432 49 K N -0.568 119.716 120.400 -0.193 0.000 2.349 49 K HA 0.533 4.852 4.320 -0.002 0.000 0.243 49 K C -0.013 176.462 176.600 -0.207 0.000 1.058 49 K CA -0.920 55.186 56.287 -0.302 0.000 0.871 49 K CB 1.016 33.202 32.500 -0.523 0.000 1.337 49 K HN 0.623 nan 8.250 nan 0.000 0.469 50 H N 0.520 119.557 119.070 -0.055 0.000 1.452 50 H HA -0.351 4.203 4.556 -0.002 0.000 0.090 50 H C 1.319 176.612 175.328 -0.059 0.000 0.670 50 H CA 2.020 58.037 56.048 -0.051 0.000 1.901 50 H CB -1.105 28.623 29.762 -0.056 0.000 2.257 50 H HN 0.917 nan 8.280 nan 0.000 0.961 51 N N 1.337 120.084 118.700 0.078 0.000 2.192 51 N HA -0.143 4.596 4.740 -0.002 0.000 0.188 51 N C 0.676 176.127 175.510 -0.097 0.000 1.013 51 N CA 1.207 54.226 53.050 -0.053 0.000 0.863 51 N CB 0.002 38.400 38.487 -0.149 0.000 0.990 51 N HN 0.167 nan 8.380 nan 0.000 0.430 52 L N 0.902 122.076 121.223 -0.081 0.000 3.209 52 L HA 0.235 4.573 4.340 -0.002 0.000 0.279 52 L C 0.210 177.142 176.870 0.104 0.000 1.301 52 L CA 0.037 54.837 54.840 -0.067 0.000 1.004 52 L CB -0.256 41.723 42.059 -0.134 0.000 1.402 52 L HN -0.026 nan 8.230 nan 0.000 0.577 53 S N 0.196 115.940 115.700 0.074 0.000 2.549 53 S HA 0.386 4.854 4.470 -0.002 0.000 0.286 53 S C 1.417 176.100 174.600 0.139 0.000 1.314 53 S CA 1.089 59.310 58.200 0.036 0.000 1.062 53 S CB 0.583 63.775 63.200 -0.012 0.000 0.865 53 S HN 0.845 nan 8.310 nan 0.000 0.498 54 G N 3.191 112.001 108.800 0.017 0.000 2.175 54 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.244 54 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.244 54 G C -0.076 174.725 174.900 -0.166 0.000 0.982 54 G CA 0.102 45.172 45.100 -0.051 0.000 0.641 54 G HN 0.593 nan 8.290 nan 0.000 0.527 55 F N -1.177 118.751 119.950 -0.036 0.000 2.541 55 F HA 0.867 5.392 4.527 -0.002 0.000 0.331 55 F C 0.143 175.847 175.800 -0.161 0.000 1.057 55 F CA -1.052 56.947 58.000 -0.001 0.000 0.975 55 F CB 1.207 40.194 39.000 -0.023 0.000 1.246 55 F HN 0.037 nan 8.300 nan 0.000 0.484 56 W N -0.133 121.047 121.300 -0.200 0.000 2.975 56 W HA 0.660 5.318 4.660 -0.002 0.000 0.342 56 W C -0.954 175.366 176.519 -0.331 0.000 1.168 56 W CA -0.852 56.288 57.345 -0.341 0.000 1.141 56 W CB 1.773 30.872 29.460 -0.602 0.000 1.445 56 W HN 0.420 nan 8.180 nan 0.000 0.560 57 S N 0.976 116.749 115.700 0.122 0.000 2.546 57 S HA 0.851 5.319 4.470 -0.002 0.000 0.274 57 S C -1.062 173.698 174.600 0.267 0.000 1.121 57 S CA -1.197 57.117 58.200 0.191 0.000 0.887 57 S CB 2.327 65.600 63.200 0.121 0.000 1.094 57 S HN 0.513 nan 8.310 nan 0.000 0.474 58 R N 0.410 121.086 120.500 0.293 0.000 2.807 58 R HA 0.512 4.850 4.340 -0.002 0.000 0.276 58 R C -0.619 175.759 176.300 0.130 0.000 0.979 58 R CA -0.947 55.285 56.100 0.219 0.000 0.928 58 R CB 2.094 32.533 30.300 0.232 0.000 1.191 58 R HN 0.795 nan 8.270 nan 0.000 0.471 59 R N 2.562 123.113 120.500 0.086 0.000 2.347 59 R HA 0.167 4.505 4.340 -0.002 0.000 0.304 59 R C 0.273 176.605 176.300 0.053 0.000 1.072 59 R CA 0.094 56.227 56.100 0.056 0.000 0.980 59 R CB 0.484 30.809 30.300 0.042 0.000 0.986 59 R HN 0.675 nan 8.270 nan 0.000 0.448 60 I N 2.070 122.675 120.570 0.057 0.000 2.685 60 I HA 0.039 4.208 4.170 -0.002 0.000 0.251 60 I C 0.766 176.893 176.117 0.017 0.000 1.102 60 I CA 0.595 61.907 61.300 0.020 0.000 1.442 60 I CB 0.284 38.287 38.000 0.005 0.000 1.194 60 I HN 0.765 nan 8.210 nan 0.000 0.448 61 T N -3.148 111.444 114.554 0.064 0.000 2.754 61 T HA 0.314 4.663 4.350 -0.002 0.000 0.296 61 T C 0.185 174.932 174.700 0.077 0.000 1.205 61 T CA -0.618 61.522 62.100 0.066 0.000 1.009 61 T CB 1.795 70.722 68.868 0.098 0.000 1.368 61 T HN -0.044 nan 8.240 nan 0.000 0.509 62 E N 0.212 120.452 120.200 0.067 0.000 2.204 62 E HA -0.045 4.304 4.350 -0.002 0.000 0.195 62 E C 1.591 178.259 176.600 0.113 0.000 0.990 62 E CA 1.348 57.798 56.400 0.083 0.000 0.821 62 E CB -0.025 29.713 29.700 0.064 0.000 0.750 62 E HN 0.752 nan 8.360 nan 0.000 0.477 63 E N -0.744 119.468 120.200 0.021 0.000 2.415 63 E HA 0.050 4.399 4.350 -0.002 0.000 0.197 63 E C -0.080 176.366 176.600 -0.257 0.000 1.007 63 E CA 0.190 56.507 56.400 -0.138 0.000 0.890 63 E CB 0.413 29.933 29.700 -0.300 0.000 0.891 63 E HN 0.266 nan 8.360 nan 0.000 0.496 64 H N 0.240 119.447 119.070 0.229 0.000 2.600 64 H HA 0.491 5.045 4.556 -0.002 0.000 0.357 64 H C -0.307 175.102 175.328 0.135 0.000 1.106 64 H CA -0.484 55.696 56.048 0.220 0.000 1.193 64 H CB 1.467 31.349 29.762 0.200 0.000 1.594 64 H HN -0.093 nan 8.280 nan 0.000 0.526 65 R N 1.268 121.920 120.500 0.253 0.000 2.854 65 R HA 0.380 4.719 4.340 -0.002 0.000 0.271 65 R C -0.901 175.524 176.300 0.208 0.000 0.994 65 R CA -1.300 54.892 56.100 0.153 0.000 0.945 65 R CB 2.568 32.883 30.300 0.025 0.000 1.194 65 R HN 0.231 nan 8.270 nan 0.000 0.476 66 L N 2.217 123.562 121.223 0.204 0.000 2.257 66 L HA 0.349 4.688 4.340 -0.002 0.000 0.290 66 L C -1.108 175.968 176.870 0.344 0.000 1.044 66 L CA -0.313 54.678 54.840 0.251 0.000 0.810 66 L CB 1.538 43.714 42.059 0.194 0.000 1.193 66 L HN 0.307 nan 8.230 nan 0.000 0.425 67 V N 7.152 127.262 119.914 0.327 0.000 2.394 67 V HA 0.527 4.646 4.120 -0.002 0.000 0.282 67 V C -0.540 175.825 176.094 0.451 0.000 1.031 67 V CA -0.414 62.080 62.300 0.323 0.000 0.881 67 V CB 0.749 32.699 31.823 0.210 0.000 0.982 67 V HN 0.779 nan 8.190 nan 0.000 0.451 68 Y N 2.817 123.349 120.300 0.387 0.000 2.655 68 Y HA 0.945 5.493 4.550 -0.002 0.000 0.336 68 Y C -0.472 175.595 175.900 0.278 0.000 1.154 68 Y CA -1.193 57.101 58.100 0.323 0.000 1.055 68 Y CB 1.559 40.066 38.460 0.079 0.000 1.295 68 Y HN 0.702 nan 8.280 nan 0.000 0.465 69 A N 0.825 123.701 122.820 0.094 0.000 2.479 69 A HA 0.871 5.190 4.320 -0.002 0.000 0.296 69 A C -1.911 175.672 177.584 -0.001 0.000 1.121 69 A CA -0.944 50.956 52.037 -0.228 0.000 0.743 69 A CB 1.801 20.314 19.000 -0.812 0.000 1.323 69 A HN 0.875 nan 8.150 nan 0.000 0.415 70 V N 0.800 120.710 119.914 -0.008 0.000 2.482 70 V HA 0.767 4.886 4.120 -0.002 0.000 0.295 70 V C -0.204 175.888 176.094 -0.003 0.000 1.026 70 V CA -0.095 62.201 62.300 -0.007 0.000 0.856 70 V CB 1.250 33.055 31.823 -0.030 0.000 1.001 70 V HN 1.138 nan 8.190 nan 0.000 0.424 71 T N 2.228 116.765 114.554 -0.028 0.000 2.942 71 T HA 0.453 4.802 4.350 -0.002 0.000 0.327 71 T C -0.560 174.126 174.700 -0.024 0.000 1.360 71 T CA -0.034 62.054 62.100 -0.020 0.000 1.055 71 T CB 1.462 70.312 68.868 -0.031 0.000 1.261 71 T HN 0.917 nan 8.240 nan 0.000 0.485 72 D N 2.950 123.341 120.400 -0.015 0.000 2.686 72 D HA -0.165 4.474 4.640 -0.002 0.000 0.235 72 D C 0.216 176.501 176.300 -0.026 0.000 1.160 72 D CA 2.007 55.997 54.000 -0.017 0.000 0.645 72 D CB -1.242 39.550 40.800 -0.014 0.000 1.039 72 D HN 0.921 nan 8.370 nan 0.000 0.423 73 D N -0.934 119.447 120.400 -0.031 0.000 2.751 73 D HA -0.210 4.428 4.640 -0.002 0.000 0.233 73 D C -1.198 175.068 176.300 -0.057 0.000 1.149 73 D CA 1.512 55.486 54.000 -0.044 0.000 0.682 73 D CB -0.980 39.798 40.800 -0.036 0.000 1.068 73 D HN 0.335 nan 8.370 nan 0.000 0.429 74 S N -0.534 115.130 115.700 -0.061 0.000 2.549 74 S HA 0.626 5.094 4.470 -0.002 0.000 0.280 74 S C -0.937 173.608 174.600 -0.092 0.000 1.109 74 S CA -0.895 57.261 58.200 -0.073 0.000 0.905 74 S CB 2.129 65.297 63.200 -0.054 0.000 1.081 74 S HN 0.269 nan 8.310 nan 0.000 0.477 75 L N 3.272 124.419 121.223 -0.127 0.000 2.262 75 L HA 0.589 4.928 4.340 -0.002 0.000 0.288 75 L C -1.677 175.105 176.870 -0.146 0.000 1.035 75 L CA -0.447 54.303 54.840 -0.150 0.000 0.820 75 L CB 0.258 42.173 42.059 -0.240 0.000 1.204 75 L HN 0.485 nan 8.230 nan 0.000 0.424 76 L N 6.871 128.060 121.223 -0.057 0.000 2.255 76 L HA 0.411 4.749 4.340 -0.002 0.000 0.289 76 L C -0.294 176.609 176.870 0.056 0.000 1.046 76 L CA -0.060 54.769 54.840 -0.018 0.000 0.816 76 L CB 1.022 43.103 42.059 0.037 0.000 1.197 76 L HN 0.419 nan 8.230 nan 0.000 0.427 77 I N 3.114 123.625 120.570 -0.098 0.000 2.312 77 I HA 0.252 4.420 4.170 -0.002 0.000 0.291 77 I C 1.191 177.410 176.117 0.170 0.000 1.031 77 I CA 0.024 61.295 61.300 -0.048 0.000 1.293 77 I CB 0.814 38.509 38.000 -0.508 0.000 1.403 77 I HN 0.700 nan 8.210 nan 0.000 0.484 78 A N 5.372 128.353 122.820 0.269 0.000 1.997 78 A HA 0.653 4.972 4.320 -0.002 0.000 0.212 78 A C 0.939 178.646 177.584 0.204 0.000 1.178 78 A CA 0.833 52.995 52.037 0.210 0.000 0.698 78 A CB 0.249 19.261 19.000 0.019 0.000 0.842 78 A HN 0.822 nan 8.150 nan 0.000 0.458 79 A N -2.334 120.631 122.820 0.242 0.000 2.599 79 A HA 0.472 4.790 4.320 -0.002 0.000 0.294 79 A C -0.399 177.366 177.584 0.301 0.000 1.055 79 A CA 0.172 52.371 52.037 0.270 0.000 0.683 79 A CB 0.035 19.182 19.000 0.245 0.000 1.278 79 A HN 1.284 nan 8.150 nan 0.000 0.412 80 C N -0.115 119.385 119.300 0.334 0.000 3.359 80 C HA 0.815 5.274 4.460 -0.002 0.000 0.279 80 C C -0.175 175.073 174.990 0.430 0.000 2.476 80 C CA -0.366 58.872 59.018 0.368 0.000 1.566 80 C CB -1.345 26.660 27.740 0.442 0.000 3.185 80 C HN 0.916 nan 8.230 nan 0.000 0.435 81 R N 0.434 121.109 120.500 0.293 0.000 2.584 81 R HA 0.586 4.925 4.340 -0.002 0.000 0.276 81 R C -0.975 175.400 176.300 0.125 0.000 1.046 81 R CA -0.139 56.037 56.100 0.127 0.000 0.906 81 R CB 1.332 31.404 30.300 -0.381 0.000 1.215 81 R HN 0.555 nan 8.270 nan 0.000 0.449 82 Y N 0.315 120.992 120.300 0.629 0.000 2.926 82 Y HA -0.420 4.129 4.550 -0.002 0.000 0.464 82 Y C 1.148 177.175 175.900 0.211 0.000 1.226 82 Y CA 0.697 58.931 58.100 0.224 0.000 2.406 82 Y CB -0.725 37.742 38.460 0.011 0.000 1.271 82 Y HN 0.764 nan 8.280 nan 0.000 0.634 83 H N -0.097 118.975 119.070 0.005 0.000 2.535 83 H HA 0.045 4.599 4.556 -0.003 0.000 0.273 83 H C -0.503 174.872 175.328 0.079 0.000 0.983 83 H CA 1.175 57.204 56.048 -0.033 0.000 1.238 83 H CB 0.262 29.946 29.762 -0.131 0.000 1.412 83 H HN 0.371 nan 8.280 nan 0.000 0.562 84 Y N 0.000 120.485 120.300 0.309 0.000 2.660 84 Y HA 0.000 4.549 4.550 -0.002 0.000 0.201 84 Y CA 0.000 58.217 58.100 0.195 0.000 1.940 84 Y CB 0.000 38.525 38.460 0.108 0.000 1.050 84 Y HN 0.000 nan 8.280 nan 0.000 0.758