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 3jr8_1_A DATA FIRST_RESID 1 DATA SEQUENCE DLWQFGQMIL KETGXKLPFP YYTTYGcYcG WGGQGQPKDA TDRccFVHDc DATA SEQUENCE cYGKLTXXNX cXXXXXKPKT DRYSYSRENG VIIcGEGTXP cEKQIcEcDK DATA SEQUENCE AAAVcFRENL RTYKKRYMAY PDXVLcKKPA EKc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.439 176.300 0.231 0.000 2.045 1 D CA 0.000 54.053 54.000 0.089 0.000 0.868 1 D CB 0.000 40.851 40.800 0.085 0.000 0.688 2 L N -0.815 120.580 121.223 0.287 0.000 2.079 2 L HA -0.041 4.517 4.340 0.363 0.000 0.210 2 L C 2.043 179.112 176.870 0.331 0.000 1.081 2 L CA 1.427 56.487 54.840 0.367 0.000 0.752 2 L CB -0.326 41.927 42.059 0.323 0.000 0.896 2 L HN 0.537 nan 8.230 nan 0.000 0.433 3 W N 1.007 122.382 121.300 0.124 0.000 2.388 3 W HA -0.197 4.675 4.660 0.353 0.000 0.294 3 W C 2.507 179.084 176.519 0.097 0.000 1.212 3 W CA 1.317 58.716 57.345 0.090 0.000 1.271 3 W CB -0.039 29.453 29.460 0.053 0.000 1.126 3 W HN 0.123 nan 8.180 nan 0.000 0.535 4 Q N -0.889 118.966 119.800 0.091 0.000 2.083 4 Q HA -0.188 4.370 4.340 0.363 0.000 0.198 4 Q C 2.188 178.174 176.000 -0.022 0.000 0.969 4 Q CA 1.560 57.292 55.803 -0.118 0.000 0.838 4 Q CB -0.831 27.795 28.738 -0.186 0.000 0.900 4 Q HN 0.287 nan 8.270 nan 0.000 0.436 5 F N 1.444 121.394 119.950 0.000 0.000 2.091 5 F HA -0.161 4.588 4.527 0.370 0.000 0.299 5 F C 2.041 177.792 175.800 -0.083 0.000 1.103 5 F CA 1.750 59.754 58.000 0.006 0.000 1.228 5 F CB -0.961 38.101 39.000 0.104 0.000 0.984 5 F HN 0.042 nan 8.300 nan 0.000 0.477 6 G N -0.100 108.584 108.800 -0.194 0.000 2.491 6 G HA2 -0.287 3.891 3.960 0.363 0.000 0.218 6 G HA3 -0.287 3.891 3.960 0.363 0.000 0.218 6 G C 1.524 176.227 174.900 -0.328 0.000 1.180 6 G CA 0.856 45.773 45.100 -0.305 0.000 0.774 6 G HN 0.403 nan 8.290 nan 0.000 0.562 7 Q N -0.298 119.253 119.800 -0.415 0.000 2.170 7 Q HA 0.034 4.591 4.340 0.363 0.000 0.203 7 Q C 2.684 178.581 176.000 -0.172 0.000 0.976 7 Q CA 0.907 56.506 55.803 -0.340 0.000 0.858 7 Q CB -0.280 28.157 28.738 -0.501 0.000 0.907 7 Q HN 0.545 nan 8.270 nan 0.000 0.433 8 M N -0.293 119.200 119.600 -0.177 0.000 2.132 8 M HA -0.136 4.562 4.480 0.363 0.000 0.263 8 M C 1.957 178.174 176.300 -0.139 0.000 1.065 8 M CA 0.917 56.142 55.300 -0.125 0.000 1.122 8 M CB -0.187 32.344 32.600 -0.114 0.000 1.365 8 M HN 0.135 nan 8.290 nan 0.000 0.411 9 I N 0.380 120.797 120.570 -0.256 0.000 2.179 9 I HA -0.253 4.135 4.170 0.363 0.000 0.242 9 I C 2.443 178.461 176.117 -0.165 0.000 1.088 9 I CA 1.327 62.470 61.300 -0.262 0.000 1.357 9 I CB -1.505 36.240 38.000 -0.425 0.000 1.051 9 I HN 0.284 nan 8.210 nan 0.000 0.409 10 L N 1.133 122.266 121.223 -0.150 0.000 2.042 10 L HA -0.203 4.355 4.340 0.363 0.000 0.210 10 L C 2.397 179.225 176.870 -0.071 0.000 1.076 10 L CA 1.970 56.753 54.840 -0.095 0.000 0.749 10 L CB -0.734 41.274 42.059 -0.084 0.000 0.893 10 L HN 0.118 nan 8.230 nan 0.000 0.432 11 K N -0.895 119.472 120.400 -0.056 0.000 2.148 11 K HA -0.104 4.433 4.320 0.363 0.000 0.204 11 K C 1.968 178.554 176.600 -0.024 0.000 1.050 11 K CA 1.184 57.458 56.287 -0.022 0.000 0.942 11 K CB -0.010 32.502 32.500 0.020 0.000 0.724 11 K HN 0.323 nan 8.250 nan 0.000 0.446 12 E N -0.402 119.776 120.200 -0.037 0.000 2.140 12 E HA -0.063 4.505 4.350 0.363 0.000 0.191 12 E C 1.968 178.547 176.600 -0.035 0.000 0.973 12 E CA 1.447 57.829 56.400 -0.030 0.000 0.829 12 E CB 0.178 29.858 29.700 -0.034 0.000 0.781 12 E HN 0.407 nan 8.360 nan 0.000 0.466 13 T N -2.339 112.184 114.554 -0.052 0.000 3.044 13 T HA 0.334 4.902 4.350 0.363 0.000 0.250 13 T C 1.111 175.760 174.700 -0.085 0.000 1.081 13 T CA 0.559 62.629 62.100 -0.050 0.000 1.040 13 T CB 0.305 69.159 68.868 -0.024 0.000 0.962 13 T HN 0.225 nan 8.240 nan 0.000 0.506 17 L N 3.102 124.304 121.223 -0.034 0.000 2.439 17 L HA 0.181 4.739 4.340 0.363 0.000 0.269 17 L C -1.435 175.536 176.870 0.168 0.000 1.179 17 L CA -1.487 53.400 54.840 0.078 0.000 0.828 17 L CB 0.367 42.511 42.059 0.140 0.000 1.106 17 L HN 0.484 nan 8.230 nan 0.000 0.467 18 P HA -0.214 nan 4.420 nan 0.000 0.215 18 P C -0.102 177.350 177.300 0.252 0.000 1.157 18 P CA 1.282 64.487 63.100 0.175 0.000 0.874 18 P CB 0.114 31.855 31.700 0.068 0.000 0.790 19 F N 0.628 120.643 119.950 0.108 0.000 2.394 19 F HA 0.350 4.937 4.527 0.099 0.000 0.340 19 F C -1.761 174.089 175.800 0.083 0.000 1.105 19 F CA -2.668 55.380 58.000 0.082 0.000 1.124 19 F CB 1.261 40.300 39.000 0.066 0.000 1.145 19 F HN -0.101 nan 8.300 nan 0.000 0.505 20 P HA 0.025 nan 4.420 nan 0.000 0.261 20 P C 0.646 177.631 177.300 -0.525 0.000 1.268 20 P CA 0.666 63.090 63.100 -1.128 0.000 0.833 20 P CB -0.030 30.876 31.700 -1.323 0.000 1.231 21 Y N -0.829 119.298 120.300 -0.288 0.000 2.163 21 Y HA -0.164 4.597 4.550 0.352 0.000 0.288 21 Y C 2.160 177.743 175.900 -0.529 0.000 1.136 21 Y CA 1.669 59.550 58.100 -0.365 0.000 1.147 21 Y CB -0.910 37.233 38.460 -0.527 0.000 0.987 21 Y HN -0.083 nan 8.280 nan 0.000 0.509 22 Y N -1.301 119.006 120.300 0.012 0.000 2.353 22 Y HA -0.075 4.674 4.550 0.332 0.000 0.294 22 Y C 2.708 178.647 175.900 0.065 0.000 1.135 22 Y CA 1.126 59.154 58.100 -0.119 0.000 1.176 22 Y CB -1.044 37.114 38.460 -0.504 0.000 1.124 22 Y HN 0.081 nan 8.280 nan 0.000 0.537 23 T N -2.638 112.049 114.554 0.222 0.000 2.849 23 T HA -0.182 4.386 4.350 0.363 0.000 0.270 23 T C 1.583 176.421 174.700 0.229 0.000 1.066 23 T CA 1.736 63.991 62.100 0.258 0.000 1.130 23 T CB -0.842 68.223 68.868 0.329 0.000 0.864 23 T HN 0.426 nan 8.240 nan 0.000 0.481 24 T N -2.637 112.008 114.554 0.151 0.000 3.092 24 T HA 0.255 4.823 4.350 0.363 0.000 0.258 24 T C 0.105 174.892 174.700 0.145 0.000 1.031 24 T CA -0.875 61.298 62.100 0.122 0.000 0.925 24 T CB -0.705 68.168 68.868 0.008 0.000 1.036 24 T HN 0.433 nan 8.240 nan 0.000 0.544 25 Y N 2.723 123.052 120.300 0.049 0.000 2.496 25 Y HA 0.424 5.184 4.550 0.349 0.000 0.334 25 Y C 1.330 177.267 175.900 0.062 0.000 1.080 25 Y CA 1.095 59.212 58.100 0.028 0.000 1.355 25 Y CB -0.220 38.242 38.460 0.005 0.000 1.193 25 Y HN 0.644 nan 8.280 nan 0.000 0.523 26 G N 3.115 111.766 108.800 -0.249 0.000 2.528 26 G HA2 -0.318 3.860 3.960 0.363 0.000 0.262 26 G HA3 -0.318 3.860 3.960 0.363 0.000 0.262 26 G C 0.569 175.420 174.900 -0.082 0.000 1.200 26 G CA -0.089 44.776 45.100 -0.392 0.000 0.951 26 G HN 0.750 nan 8.290 nan 0.000 0.566 27 c N -1.223 117.358 118.600 -0.032 0.000 3.230 27 c HA 0.514 5.302 4.570 0.363 0.000 0.300 27 c C 1.753 176.064 174.090 0.369 0.000 1.292 27 c CA 1.075 57.507 56.329 0.172 0.000 1.707 27 c CB -0.721 41.829 42.510 0.067 0.000 2.181 27 c HN 0.520 nan 8.230 nan 0.000 0.655 28 Y N -0.694 119.730 120.300 0.207 0.000 2.576 28 Y HA 0.060 4.826 4.550 0.360 0.000 0.282 28 Y C 2.446 178.499 175.900 0.254 0.000 1.139 28 Y CA 1.149 59.384 58.100 0.226 0.000 1.265 28 Y CB -0.360 38.217 38.460 0.195 0.000 1.376 28 Y HN 0.190 nan 8.280 nan 0.000 0.511 29 c N 0.335 119.243 118.600 0.515 0.000 2.413 29 c HA -0.122 4.666 4.570 0.363 0.000 0.276 29 c C 2.628 176.905 174.090 0.310 0.000 1.236 29 c CA 1.732 58.328 56.329 0.445 0.000 1.735 29 c CB -1.567 41.230 42.510 0.479 0.000 2.031 29 c HN 0.788 nan 8.230 nan 0.000 0.474 30 G N -2.972 106.005 108.800 0.296 0.000 3.088 30 G HA2 0.021 4.199 3.960 0.363 0.000 0.217 30 G HA3 0.021 4.199 3.960 0.363 0.000 0.217 30 G C 0.725 175.805 174.900 0.301 0.000 1.159 30 G CA 0.071 45.326 45.100 0.259 0.000 0.760 30 G HN 0.627 nan 8.290 nan 0.000 0.550 31 W N 0.781 122.112 121.300 0.052 0.000 2.300 31 W HA 0.412 5.281 4.660 0.349 0.000 0.366 31 W C 1.228 177.719 176.519 -0.046 0.000 0.913 31 W CA -1.186 56.167 57.345 0.013 0.000 2.200 31 W CB 0.118 29.588 29.460 0.018 0.000 1.182 31 W HN 0.255 nan 8.180 nan 0.000 0.586 32 G N 1.164 109.950 108.800 -0.024 0.000 2.187 32 G HA2 -0.071 4.107 3.960 0.363 0.000 0.261 32 G HA3 -0.071 4.107 3.960 0.363 0.000 0.261 32 G C 1.196 175.878 174.900 -0.363 0.000 1.000 32 G CA 0.931 45.939 45.100 -0.154 0.000 0.718 32 G HN 1.522 nan 8.290 nan 0.000 0.519 33 G N -1.781 106.650 108.800 -0.614 0.000 2.163 33 G HA2 -0.208 3.970 3.960 0.363 0.000 0.213 33 G HA3 -0.208 3.970 3.960 0.363 0.000 0.213 33 G C 0.723 175.210 174.900 -0.688 0.000 0.991 33 G CA 1.036 45.439 45.100 -1.161 0.000 0.653 33 G HN 0.967 nan 8.290 nan 0.000 0.518 34 Q N -0.236 119.192 119.800 -0.620 0.000 2.408 34 Q HA 0.375 4.933 4.340 0.363 0.000 0.205 34 Q C 1.426 177.255 176.000 -0.284 0.000 0.919 34 Q CA 0.596 55.962 55.803 -0.728 0.000 0.932 34 Q CB 0.874 28.604 28.738 -1.680 0.000 1.058 34 Q HN 0.574 nan 8.270 nan 0.000 0.517 35 G N 0.371 109.302 108.800 0.219 0.000 2.473 35 G HA2 0.316 4.494 3.960 0.363 0.000 0.321 35 G HA3 0.316 4.494 3.960 0.363 0.000 0.321 35 G C -1.247 173.837 174.900 0.307 0.000 1.200 35 G CA -0.606 44.783 45.100 0.482 0.000 0.963 35 G HN -0.085 nan 8.290 nan 0.000 0.483 36 Q N 0.961 120.870 119.800 0.182 0.000 2.274 36 Q HA 0.228 4.785 4.340 0.363 0.000 0.280 36 Q C -2.153 173.869 176.000 0.036 0.000 1.047 36 Q CA -0.978 54.861 55.803 0.061 0.000 0.907 36 Q CB 0.427 29.163 28.738 -0.003 0.000 1.171 36 Q HN 0.159 nan 8.270 nan 0.000 0.381 37 P HA -0.095 nan 4.420 nan 0.000 0.261 37 P C -0.579 176.671 177.300 -0.084 0.000 1.173 37 P CA 0.293 63.382 63.100 -0.019 0.000 0.760 37 P CB 0.626 32.262 31.700 -0.106 0.000 0.783 38 K N 2.048 122.356 120.400 -0.154 0.000 2.323 38 K HA 0.020 4.558 4.320 0.363 0.000 0.197 38 K C 0.547 177.045 176.600 -0.170 0.000 1.043 38 K CA 0.859 56.962 56.287 -0.306 0.000 0.997 38 K CB 0.246 32.271 32.500 -0.791 0.000 0.807 38 K HN 0.645 nan 8.250 nan 0.000 0.497 39 D N -3.311 117.069 120.400 -0.032 0.000 2.946 39 D HA 0.182 5.040 4.640 0.363 0.000 0.337 39 D C 0.429 176.807 176.300 0.131 0.000 1.332 39 D CA -0.031 54.026 54.000 0.095 0.000 0.935 39 D CB 0.297 41.239 40.800 0.237 0.000 1.440 39 D HN -0.148 nan 8.370 nan 0.000 0.540 40 A N -0.035 122.875 122.820 0.150 0.000 1.854 40 A HA 0.006 4.544 4.320 0.363 0.000 0.214 40 A C 2.009 179.702 177.584 0.181 0.000 1.192 40 A CA 2.572 54.689 52.037 0.133 0.000 0.611 40 A CB -1.431 17.636 19.000 0.112 0.000 0.832 40 A HN 0.638 nan 8.150 nan 0.000 0.442 41 T N 0.288 114.975 114.554 0.221 0.000 2.624 41 T HA -0.255 4.313 4.350 0.363 0.000 0.266 41 T C 1.688 176.597 174.700 0.348 0.000 1.050 41 T CA 2.092 64.355 62.100 0.271 0.000 1.163 41 T CB -0.550 68.297 68.868 -0.035 0.000 0.861 41 T HN 0.549 nan 8.240 nan 0.000 0.443 42 D N 0.630 121.239 120.400 0.349 0.000 2.117 42 D HA -0.074 4.784 4.640 0.363 0.000 0.197 42 D C 2.579 179.030 176.300 0.252 0.000 0.987 42 D CA 1.693 55.917 54.000 0.374 0.000 0.829 42 D CB -0.236 40.738 40.800 0.291 0.000 0.961 42 D HN 0.423 nan 8.370 nan 0.000 0.460 43 R N 0.054 120.646 120.500 0.153 0.000 2.152 43 R HA -0.082 4.476 4.340 0.363 0.000 0.232 43 R C 2.557 178.930 176.300 0.122 0.000 1.117 43 R CA 1.524 57.683 56.100 0.099 0.000 0.981 43 R CB -1.847 28.497 30.300 0.074 0.000 0.870 43 R HN 0.411 nan 8.270 nan 0.000 0.451 44 c N -0.755 117.915 118.600 0.115 0.000 2.413 44 c HA -0.152 4.636 4.570 0.363 0.000 0.277 44 c C 2.879 176.940 174.090 -0.049 0.000 1.265 44 c CA 0.691 56.989 56.329 -0.051 0.000 1.752 44 c CB -1.291 41.050 42.510 -0.281 0.000 1.998 44 c HN 0.789 nan 8.230 nan 0.000 0.489 45 c N -0.062 118.639 118.600 0.168 0.000 2.450 45 c HA -0.065 4.723 4.570 0.363 0.000 0.279 45 c C 2.422 176.600 174.090 0.146 0.000 1.335 45 c CA 0.715 57.209 56.329 0.275 0.000 1.749 45 c CB -1.606 41.228 42.510 0.539 0.000 1.963 45 c HN 0.711 nan 8.230 nan 0.000 0.501 46 F N 1.558 121.318 119.950 -0.317 0.000 2.186 46 F HA -0.076 4.666 4.527 0.358 0.000 0.299 46 F C 2.072 177.707 175.800 -0.275 0.000 1.090 46 F CA 1.476 59.040 58.000 -0.726 0.000 1.307 46 F CB -0.468 37.948 39.000 -0.973 0.000 1.019 46 F HN 0.019 nan 8.300 nan 0.000 0.489 47 V N 0.536 120.232 119.914 -0.364 0.000 2.453 47 V HA -0.279 4.059 4.120 0.363 0.000 0.247 47 V C 2.584 178.480 176.094 -0.330 0.000 1.048 47 V CA 2.194 64.247 62.300 -0.411 0.000 1.049 47 V CB -1.043 30.675 31.823 -0.176 0.000 0.672 47 V HN 0.535 nan 8.190 nan 0.000 0.457 48 H N -0.192 118.676 119.070 -0.337 0.000 2.353 48 H HA -0.182 4.595 4.556 0.367 0.000 0.300 48 H C 2.101 177.172 175.328 -0.427 0.000 1.090 48 H CA 1.935 57.737 56.048 -0.409 0.000 1.327 48 H CB 0.136 29.634 29.762 -0.440 0.000 1.383 48 H HN 0.380 nan 8.280 nan 0.000 0.508 49 D N -0.077 120.147 120.400 -0.294 0.000 2.117 49 D HA -0.118 4.740 4.640 0.363 0.000 0.197 49 D C 2.538 178.694 176.300 -0.239 0.000 0.987 49 D CA 0.982 54.856 54.000 -0.209 0.000 0.829 49 D CB -0.507 40.343 40.800 0.084 0.000 0.961 49 D HN 0.350 nan 8.370 nan 0.000 0.460 50 c N -0.142 118.228 118.600 -0.382 0.000 2.413 50 c HA -0.179 4.609 4.570 0.363 0.000 0.276 50 c C 3.056 177.014 174.090 -0.221 0.000 1.236 50 c CA 0.474 56.596 56.329 -0.344 0.000 1.735 50 c CB -1.076 41.118 42.510 -0.527 0.000 2.031 50 c HN 0.501 nan 8.230 nan 0.000 0.474 51 c N -0.327 118.126 118.600 -0.245 0.000 2.429 51 c HA -0.119 4.669 4.570 0.363 0.000 0.277 51 c C 2.658 176.712 174.090 -0.060 0.000 1.262 51 c CA 0.942 57.173 56.329 -0.162 0.000 1.733 51 c CB -1.549 40.847 42.510 -0.191 0.000 2.010 51 c HN 0.644 nan 8.230 nan 0.000 0.483 52 Y N 1.374 121.464 120.300 -0.350 0.000 2.165 52 Y HA -0.012 4.757 4.550 0.364 0.000 0.286 52 Y C 2.737 178.536 175.900 -0.168 0.000 1.155 52 Y CA 1.451 59.388 58.100 -0.271 0.000 1.164 52 Y CB -1.524 36.757 38.460 -0.299 0.000 0.978 52 Y HN 0.422 nan 8.280 nan 0.000 0.513 53 G N -0.484 108.318 108.800 0.004 0.000 2.448 53 G HA2 -0.279 3.899 3.960 0.363 0.000 0.219 53 G HA3 -0.279 3.899 3.960 0.363 0.000 0.219 53 G C 1.865 176.741 174.900 -0.039 0.000 1.127 53 G CA 1.404 46.492 45.100 -0.022 0.000 0.766 53 G HN 0.458 nan 8.290 nan 0.000 0.552 54 K N 0.298 120.666 120.400 -0.054 0.000 2.432 54 K HA 0.432 4.970 4.320 0.363 0.000 0.196 54 K C 1.280 177.846 176.600 -0.056 0.000 1.038 54 K CA 0.431 56.685 56.287 -0.055 0.000 0.986 54 K CB -0.360 32.102 32.500 -0.064 0.000 0.782 54 K HN 0.383 nan 8.250 nan 0.000 0.485 55 L N 3.154 124.337 121.223 -0.067 0.000 2.657 55 L HA 0.165 4.723 4.340 0.363 0.000 0.239 55 L C 0.459 177.285 176.870 -0.073 0.000 1.215 55 L CA -0.778 54.013 54.840 -0.081 0.000 1.161 55 L CB -0.141 41.844 42.059 -0.123 0.000 1.436 55 L HN 0.313 nan 8.230 nan 0.000 0.414 68 P HA -0.136 nan 4.420 nan 0.000 0.225 68 P C 1.235 178.371 177.300 -0.273 0.000 1.156 68 P CA 0.940 63.753 63.100 -0.479 0.000 0.787 68 P CB 0.268 31.206 31.700 -1.271 0.000 0.802 69 K N -0.093 120.239 120.400 -0.113 0.000 2.296 69 K HA 0.036 4.574 4.320 0.363 0.000 0.200 69 K C 1.735 178.380 176.600 0.076 0.000 1.048 69 K CA 1.943 58.273 56.287 0.072 0.000 0.966 69 K CB -1.661 30.908 32.500 0.115 0.000 0.754 69 K HN 0.430 nan 8.250 nan 0.000 0.466 70 T N -3.176 111.394 114.554 0.027 0.000 2.975 70 T HA 0.135 4.703 4.350 0.363 0.000 0.261 70 T C 0.082 174.791 174.700 0.016 0.000 0.984 70 T CA -0.093 62.025 62.100 0.031 0.000 0.911 70 T CB 0.175 69.056 68.868 0.020 0.000 1.127 70 T HN 0.247 nan 8.240 nan 0.000 0.514 71 D N 2.078 122.482 120.400 0.008 0.000 2.351 71 D HA 0.298 5.156 4.640 0.363 0.000 0.251 71 D C -0.356 175.953 176.300 0.016 0.000 1.137 71 D CA -0.271 53.740 54.000 0.018 0.000 0.879 71 D CB 1.053 41.867 40.800 0.022 0.000 1.181 71 D HN 0.194 nan 8.370 nan 0.000 0.448 72 R N 3.136 123.634 120.500 -0.003 0.000 2.255 72 R HA 0.262 4.820 4.340 0.363 0.000 0.326 72 R C -0.509 175.798 176.300 0.012 0.000 0.986 72 R CA -0.634 55.421 56.100 -0.075 0.000 0.847 72 R CB 0.469 30.753 30.300 -0.027 0.000 1.111 72 R HN 0.403 nan 8.270 nan 0.000 0.452 73 Y N 0.032 120.409 120.300 0.128 0.000 2.612 73 Y HA 0.651 5.417 4.550 0.360 0.000 0.334 73 Y C -0.293 175.709 175.900 0.171 0.000 1.227 73 Y CA -1.394 56.778 58.100 0.120 0.000 1.356 73 Y CB 0.610 39.127 38.460 0.096 0.000 1.534 73 Y HN 0.199 nan 8.280 nan 0.000 0.576 74 S N 0.563 116.535 115.700 0.453 0.000 2.478 74 S HA 0.552 5.240 4.470 0.363 0.000 0.312 74 S C -1.654 173.208 174.600 0.437 0.000 1.094 74 S CA -0.693 57.714 58.200 0.344 0.000 1.081 74 S CB 0.359 63.669 63.200 0.184 0.000 1.007 74 S HN 0.677 nan 8.310 nan 0.000 0.475 75 Y N -0.043 120.394 120.300 0.228 0.000 2.588 75 Y HA 0.841 5.610 4.550 0.365 0.000 0.343 75 Y C -0.637 175.328 175.900 0.108 0.000 1.065 75 Y CA -1.214 56.978 58.100 0.154 0.000 1.038 75 Y CB 0.997 39.566 38.460 0.182 0.000 1.297 75 Y HN 0.456 nan 8.280 nan 0.000 0.467 76 S N 1.979 117.683 115.700 0.007 0.000 2.513 76 S HA 0.559 5.247 4.470 0.363 0.000 0.299 76 S C -0.350 174.256 174.600 0.009 0.000 1.087 76 S CA -0.840 57.305 58.200 -0.092 0.000 1.012 76 S CB 1.319 64.509 63.200 -0.015 0.000 1.044 76 S HN 0.934 nan 8.310 nan 0.000 0.485 77 R N 2.047 122.527 120.500 -0.034 0.000 2.616 77 R HA 0.258 4.816 4.340 0.363 0.000 0.427 77 R C 1.225 177.533 176.300 0.013 0.000 1.030 77 R CA 0.897 57.026 56.100 0.048 0.000 1.133 77 R CB -0.543 29.820 30.300 0.105 0.000 1.444 77 R HN 0.798 nan 8.270 nan 0.000 0.578 78 E N 1.146 121.343 120.200 -0.006 0.000 2.065 78 E HA -0.197 4.371 4.350 0.363 0.000 0.201 78 E C 0.924 177.526 176.600 0.003 0.000 1.016 78 E CA 1.822 58.218 56.400 -0.006 0.000 0.818 78 E CB -0.759 28.936 29.700 -0.009 0.000 0.749 78 E HN 0.586 nan 8.360 nan 0.000 0.453 79 N N -0.785 117.920 118.700 0.009 0.000 2.376 79 N HA 0.350 5.308 4.740 0.363 0.000 0.249 79 N C 0.779 176.296 175.510 0.012 0.000 1.140 79 N CA 0.306 53.361 53.050 0.009 0.000 0.870 79 N CB 0.773 39.265 38.487 0.008 0.000 1.124 79 N HN 0.558 nan 8.380 nan 0.000 0.505 80 G N 0.017 108.826 108.800 0.015 0.000 2.199 80 G HA2 -0.260 3.918 3.960 0.363 0.000 0.254 80 G HA3 -0.260 3.918 3.960 0.363 0.000 0.254 80 G C 0.017 174.931 174.900 0.022 0.000 0.982 80 G CA 0.098 45.208 45.100 0.016 0.000 0.632 80 G HN 0.203 nan 8.290 nan 0.000 0.529 81 V N 0.828 120.759 119.914 0.029 0.000 2.540 81 V HA 0.780 5.118 4.120 0.363 0.000 0.302 81 V C 1.026 177.156 176.094 0.060 0.000 1.035 81 V CA -0.409 61.911 62.300 0.034 0.000 0.873 81 V CB 1.492 33.329 31.823 0.023 0.000 0.992 81 V HN 1.149 nan 8.190 nan 0.000 0.428 82 I N 5.087 125.701 120.570 0.073 0.000 2.505 82 I HA 0.525 4.913 4.170 0.363 0.000 0.287 82 I C -0.002 176.174 176.117 0.098 0.000 1.104 82 I CA 0.409 61.786 61.300 0.129 0.000 1.387 82 I CB -0.487 37.568 38.000 0.092 0.000 1.404 82 I HN 0.652 nan 8.210 nan 0.000 0.528 83 I N 6.426 127.075 120.570 0.131 0.000 2.354 83 I HA 0.303 4.691 4.170 0.363 0.000 0.286 83 I C -0.174 176.017 176.117 0.122 0.000 1.007 83 I CA -0.513 60.840 61.300 0.089 0.000 1.167 83 I CB 1.202 39.239 38.000 0.061 0.000 1.320 83 I HN 0.695 nan 8.210 nan 0.000 0.458 84 c N 5.611 124.253 118.600 0.069 0.000 2.576 84 c HA 0.489 5.277 4.570 0.363 0.000 0.401 84 c C 1.299 175.427 174.090 0.063 0.000 1.314 84 c CA -0.152 56.211 56.329 0.058 0.000 1.855 84 c CB -0.273 42.209 42.510 -0.046 0.000 2.537 84 c HN 0.963 nan 8.230 nan 0.000 0.578 85 G N 2.063 110.924 108.800 0.102 0.000 2.736 85 G HA2 0.637 4.815 3.960 0.363 0.000 0.229 85 G HA3 0.637 4.815 3.960 0.363 0.000 0.229 85 G C -0.201 174.739 174.900 0.066 0.000 1.380 85 G CA 0.171 45.320 45.100 0.081 0.000 1.040 85 G HN 0.972 nan 8.290 nan 0.000 0.568 86 E N -1.995 118.242 120.200 0.061 0.000 2.374 86 E HA 0.604 5.172 4.350 0.363 0.000 0.260 86 E C 0.493 177.133 176.600 0.067 0.000 1.101 86 E CA 0.003 56.433 56.400 0.050 0.000 0.907 86 E CB 0.847 30.570 29.700 0.038 0.000 1.014 86 E HN 2.072 nan 8.360 nan 0.000 0.427 87 G N -0.532 108.300 108.800 0.053 0.000 2.343 87 G HA2 0.496 4.674 3.960 0.363 0.000 0.289 87 G HA3 0.496 4.674 3.960 0.363 0.000 0.289 87 G C 0.369 175.293 174.900 0.040 0.000 1.295 87 G CA 0.406 45.542 45.100 0.061 0.000 0.869 87 G HN 1.326 nan 8.290 nan 0.000 0.522 91 c N 0.868 119.458 118.600 -0.017 0.000 2.432 91 c HA -0.087 4.701 4.570 0.363 0.000 0.277 91 c C 2.429 176.509 174.090 -0.016 0.000 1.249 91 c CA 1.656 57.968 56.329 -0.028 0.000 1.725 91 c CB -0.673 41.821 42.510 -0.026 0.000 2.028 91 c HN 0.451 nan 8.230 nan 0.000 0.477 92 E N 0.307 120.522 120.200 0.025 0.000 2.085 92 E HA -0.240 4.328 4.350 0.363 0.000 0.194 92 E C 2.128 178.738 176.600 0.016 0.000 0.994 92 E CA 1.328 57.782 56.400 0.090 0.000 0.801 92 E CB -0.067 29.713 29.700 0.133 0.000 0.743 92 E HN 0.479 nan 8.360 nan 0.000 0.453 93 K N 0.616 121.006 120.400 -0.017 0.000 2.063 93 K HA -0.166 4.372 4.320 0.363 0.000 0.208 93 K C 2.117 178.646 176.600 -0.118 0.000 1.048 93 K CA 1.400 57.647 56.287 -0.067 0.000 0.928 93 K CB 0.036 32.515 32.500 -0.036 0.000 0.713 93 K HN 0.100 nan 8.250 nan 0.000 0.442 94 Q N -0.330 119.415 119.800 -0.092 0.000 2.123 94 Q HA -0.060 4.498 4.340 0.363 0.000 0.199 94 Q C 1.818 177.739 176.000 -0.130 0.000 0.966 94 Q CA 0.751 56.493 55.803 -0.101 0.000 0.845 94 Q CB 0.036 28.726 28.738 -0.079 0.000 0.907 94 Q HN 0.208 nan 8.270 nan 0.000 0.439 95 I N 0.640 121.127 120.570 -0.137 0.000 2.142 95 I HA -0.307 4.081 4.170 0.363 0.000 0.240 95 I C 2.580 178.543 176.117 -0.257 0.000 1.078 95 I CA 0.816 62.032 61.300 -0.140 0.000 1.343 95 I CB -1.645 36.343 38.000 -0.021 0.000 1.046 95 I HN 0.360 nan 8.210 nan 0.000 0.405 96 c N 1.332 119.551 118.600 -0.635 0.000 2.391 96 c HA -0.213 4.575 4.570 0.363 0.000 0.276 96 c C 2.838 176.659 174.090 -0.448 0.000 1.217 96 c CA 1.255 56.960 56.329 -1.040 0.000 1.766 96 c CB -0.856 41.086 42.510 -0.947 0.000 2.046 96 c HN 0.459 nan 8.230 nan 0.000 0.475 97 E N -0.381 119.657 120.200 -0.270 0.000 2.106 97 E HA -0.126 4.442 4.350 0.363 0.000 0.192 97 E C 2.274 178.800 176.600 -0.123 0.000 0.984 97 E CA 1.390 57.693 56.400 -0.162 0.000 0.806 97 E CB -0.652 28.976 29.700 -0.120 0.000 0.750 97 E HN 0.769 nan 8.360 nan 0.000 0.458 98 c N 1.305 119.844 118.600 -0.102 0.000 2.432 98 c HA -0.137 4.651 4.570 0.363 0.000 0.277 98 c C 2.260 176.340 174.090 -0.016 0.000 1.249 98 c CA 0.746 57.042 56.329 -0.056 0.000 1.725 98 c CB -0.777 41.735 42.510 0.002 0.000 2.028 98 c HN 0.398 nan 8.230 nan 0.000 0.477 99 D N 0.482 120.864 120.400 -0.029 0.000 2.117 99 D HA -0.126 4.732 4.640 0.363 0.000 0.197 99 D C 2.160 178.463 176.300 0.004 0.000 0.987 99 D CA 1.030 54.993 54.000 -0.061 0.000 0.829 99 D CB -0.508 40.350 40.800 0.096 0.000 0.961 99 D HN 0.533 nan 8.370 nan 0.000 0.460 100 K N 0.685 121.035 120.400 -0.083 0.000 2.032 100 K HA -0.112 4.426 4.320 0.363 0.000 0.209 100 K C 1.950 178.507 176.600 -0.073 0.000 1.048 100 K CA 1.375 57.613 56.287 -0.081 0.000 0.927 100 K CB -0.056 32.383 32.500 -0.103 0.000 0.712 100 K HN 0.037 nan 8.250 nan 0.000 0.441 101 A N 0.714 123.483 122.820 -0.085 0.000 1.969 101 A HA -0.020 4.518 4.320 0.363 0.000 0.218 101 A C 2.210 179.703 177.584 -0.151 0.000 1.169 101 A CA 1.613 53.591 52.037 -0.100 0.000 0.635 101 A CB -0.496 18.448 19.000 -0.093 0.000 0.810 101 A HN 0.493 nan 8.150 nan 0.000 0.445 102 A N -0.113 122.604 122.820 -0.171 0.000 1.874 102 A HA 0.288 4.826 4.320 0.363 0.000 0.214 102 A C 2.496 179.784 177.584 -0.492 0.000 1.189 102 A CA 1.661 53.474 52.037 -0.374 0.000 0.615 102 A CB -1.026 17.724 19.000 -0.417 0.000 0.830 102 A HN 0.974 nan 8.150 nan 0.000 0.443 103 A N -0.364 122.352 122.820 -0.174 0.000 1.908 103 A HA -0.041 4.497 4.320 0.363 0.000 0.218 103 A C 2.207 179.719 177.584 -0.120 0.000 1.181 103 A CA 1.881 53.838 52.037 -0.134 0.000 0.627 103 A CB -0.977 17.991 19.000 -0.053 0.000 0.818 103 A HN 0.395 nan 8.150 nan 0.000 0.445 104 V N -1.139 118.710 119.914 -0.109 0.000 2.343 104 V HA -0.312 4.025 4.120 0.363 0.000 0.247 104 V C 2.667 178.715 176.094 -0.077 0.000 1.051 104 V CA 1.921 64.178 62.300 -0.073 0.000 1.036 104 V CB -1.140 30.648 31.823 -0.060 0.000 0.654 104 V HN 0.803 nan 8.190 nan 0.000 0.451 105 c N -0.284 118.225 118.600 -0.151 0.000 2.432 105 c HA -0.180 4.608 4.570 0.363 0.000 0.277 105 c C 2.562 176.628 174.090 -0.040 0.000 1.249 105 c CA 0.850 57.100 56.329 -0.133 0.000 1.725 105 c CB -1.189 41.175 42.510 -0.243 0.000 2.028 105 c HN 0.542 nan 8.230 nan 0.000 0.477 106 F N 1.346 121.227 119.950 -0.114 0.000 2.069 106 F HA -0.067 4.681 4.527 0.369 0.000 0.298 106 F C 2.602 178.367 175.800 -0.058 0.000 1.113 106 F CA 1.949 59.857 58.000 -0.152 0.000 1.214 106 F CB -1.320 37.359 39.000 -0.535 0.000 0.978 106 F HN 0.288 nan 8.300 nan 0.000 0.474 107 R N 0.908 121.476 120.500 0.114 0.000 2.080 107 R HA -0.191 4.367 4.340 0.363 0.000 0.236 107 R C 2.000 178.335 176.300 0.059 0.000 1.137 107 R CA 2.103 58.239 56.100 0.059 0.000 0.943 107 R CB -0.439 29.870 30.300 0.016 0.000 0.846 107 R HN 0.346 nan 8.270 nan 0.000 0.431 108 E N -0.125 120.101 120.200 0.045 0.000 2.267 108 E HA -0.154 4.413 4.350 0.363 0.000 0.197 108 E C 0.772 177.411 176.600 0.065 0.000 0.998 108 E CA 0.765 57.189 56.400 0.039 0.000 0.830 108 E CB -0.083 29.629 29.700 0.020 0.000 0.751 108 E HN 0.477 nan 8.360 nan 0.000 0.491 109 N N 0.336 119.098 118.700 0.104 0.000 2.214 109 N HA 0.114 5.072 4.740 0.363 0.000 0.214 109 N C 1.458 177.070 175.510 0.169 0.000 1.132 109 N CA -0.005 53.125 53.050 0.134 0.000 0.856 109 N CB 0.550 39.132 38.487 0.159 0.000 1.020 109 N HN 0.139 nan 8.380 nan 0.000 0.509 110 L N 1.085 122.392 121.223 0.140 0.000 2.043 110 L HA -0.214 4.344 4.340 0.363 0.000 0.212 110 L C 2.434 179.378 176.870 0.124 0.000 1.075 110 L CA 1.420 56.331 54.840 0.119 0.000 0.752 110 L CB -0.282 41.798 42.059 0.035 0.000 0.891 110 L HN 0.184 nan 8.230 nan 0.000 0.432 111 R N -0.307 120.248 120.500 0.091 0.000 2.117 111 R HA -0.172 4.386 4.340 0.363 0.000 0.243 111 R C 1.898 178.258 176.300 0.100 0.000 1.143 111 R CA 1.976 58.124 56.100 0.079 0.000 0.968 111 R CB -1.438 28.896 30.300 0.057 0.000 0.863 111 R HN 0.511 nan 8.270 nan 0.000 0.444 112 T N -3.094 111.534 114.554 0.124 0.000 3.122 112 T HA 0.012 4.580 4.350 0.363 0.000 0.250 112 T C 0.365 175.168 174.700 0.171 0.000 1.067 112 T CA -0.565 61.609 62.100 0.124 0.000 0.966 112 T CB -0.352 68.584 68.868 0.113 0.000 1.002 112 T HN 0.242 nan 8.240 nan 0.000 0.542 113 Y N 2.923 123.271 120.300 0.079 0.000 2.721 113 Y HA 0.348 5.107 4.550 0.349 0.000 0.329 113 Y C 0.444 176.403 175.900 0.098 0.000 1.211 113 Y CA 0.114 58.275 58.100 0.101 0.000 1.512 113 Y CB -0.032 38.435 38.460 0.013 0.000 1.249 113 Y HN 0.317 nan 8.280 nan 0.000 0.549 114 K N 4.467 124.745 120.400 -0.204 0.000 2.274 114 K HA 0.584 5.122 4.320 0.363 0.000 0.262 114 K C 0.592 177.009 176.600 -0.305 0.000 0.961 114 K CA -0.214 55.907 56.287 -0.276 0.000 0.833 114 K CB 0.886 32.971 32.500 -0.690 0.000 1.102 114 K HN 0.828 nan 8.250 nan 0.000 0.436 115 K N 1.087 121.467 120.400 -0.033 0.000 2.211 115 K HA -0.100 4.438 4.320 0.363 0.000 0.203 115 K C 2.090 178.633 176.600 -0.095 0.000 1.050 115 K CA 1.688 58.013 56.287 0.063 0.000 0.945 115 K CB -0.286 32.271 32.500 0.095 0.000 0.732 115 K HN 0.585 nan 8.250 nan 0.000 0.451 116 R N -0.560 119.819 120.500 -0.202 0.000 2.193 116 R HA 0.057 4.615 4.340 0.363 0.000 0.229 116 R C 1.690 177.950 176.300 -0.066 0.000 1.110 116 R CA 1.148 57.152 56.100 -0.160 0.000 0.988 116 R CB -0.691 29.490 30.300 -0.198 0.000 0.871 116 R HN 0.791 nan 8.270 nan 0.000 0.458 117 Y N -1.061 119.034 120.300 -0.342 0.000 2.546 117 Y HA 0.114 4.879 4.550 0.358 0.000 0.287 117 Y C 0.568 176.190 175.900 -0.463 0.000 1.158 117 Y CA -0.754 57.008 58.100 -0.563 0.000 1.307 117 Y CB 0.137 37.839 38.460 -1.263 0.000 1.036 117 Y HN -0.077 nan 8.280 nan 0.000 0.532 118 M N 0.597 120.100 119.600 -0.163 0.000 2.246 118 M HA 0.140 4.838 4.480 0.363 0.000 0.350 118 M C 0.950 177.226 176.300 -0.039 0.000 1.406 118 M CA 0.517 55.770 55.300 -0.079 0.000 1.089 118 M CB 0.501 33.049 32.600 -0.086 0.000 1.782 118 M HN 0.344 nan 8.290 nan 0.000 0.457 119 A N 3.611 126.422 122.820 -0.015 0.000 2.872 119 A HA -0.249 4.289 4.320 0.363 0.000 0.273 119 A C -0.215 177.369 177.584 -0.000 0.000 1.442 119 A CA 0.501 52.534 52.037 -0.007 0.000 0.801 119 A CB -2.602 16.373 19.000 -0.041 0.000 1.031 119 A HN 0.841 nan 8.150 nan 0.000 0.582 120 Y N 0.294 120.525 120.300 -0.115 0.000 2.717 120 Y HA 0.372 5.136 4.550 0.357 0.000 0.330 120 Y C -1.786 174.015 175.900 -0.164 0.000 1.217 120 Y CA -0.486 57.534 58.100 -0.134 0.000 1.506 120 Y CB 0.384 38.737 38.460 -0.179 0.000 1.268 120 Y HN 0.355 nan 8.280 nan 0.000 0.561 121 P HA 0.154 nan 4.420 nan 0.000 0.266 121 P C -0.221 176.767 177.300 -0.520 0.000 1.215 121 P CA 0.677 63.484 63.100 -0.488 0.000 0.763 121 P CB -0.003 31.408 31.700 -0.482 0.000 0.806 125 L N 1.264 122.335 121.223 -0.253 0.000 2.558 125 L HA 0.249 4.806 4.340 0.363 0.000 0.225 125 L C 0.822 177.686 176.870 -0.010 0.000 1.128 125 L CA 0.314 55.086 54.840 -0.115 0.000 0.868 125 L CB -0.083 41.895 42.059 -0.134 0.000 1.006 125 L HN 0.340 nan 8.230 nan 0.000 0.454 126 c N 2.553 121.087 118.600 -0.109 0.000 2.632 126 c HA 0.130 4.918 4.570 0.363 0.000 0.415 126 c C 1.072 175.169 174.090 0.011 0.000 1.332 126 c CA -0.935 55.352 56.329 -0.070 0.000 1.874 126 c CB -0.331 42.015 42.510 -0.273 0.000 2.596 126 c HN 0.310 nan 8.230 nan 0.000 0.590 127 K N 2.288 122.729 120.400 0.068 0.000 2.118 127 K HA 0.576 5.114 4.320 0.363 0.000 0.264 127 K C 0.098 176.796 176.600 0.163 0.000 1.000 127 K CA -0.436 55.905 56.287 0.090 0.000 0.929 127 K CB 0.275 32.801 32.500 0.044 0.000 1.021 127 K HN 0.596 nan 8.250 nan 0.000 0.463 128 K N 1.967 122.452 120.400 0.141 0.000 2.380 128 K HA 0.140 4.678 4.320 0.363 0.000 0.267 128 K C -2.473 174.179 176.600 0.087 0.000 0.990 128 K CA -1.084 55.281 56.287 0.130 0.000 0.946 128 K CB -1.119 31.434 32.500 0.089 0.000 0.937 128 K HN 0.503 nan 8.250 nan 0.000 0.491 129 P HA 0.249 nan 4.420 nan 0.000 0.266 129 P C 0.037 177.342 177.300 0.008 0.000 1.195 129 P CA 0.589 63.718 63.100 0.049 0.000 0.768 129 P CB 1.438 33.185 31.700 0.079 0.000 0.838 130 A N 2.300 125.090 122.820 -0.049 0.000 1.853 130 A HA 0.126 4.664 4.320 0.363 0.000 0.204 130 A C 0.487 178.026 177.584 -0.075 0.000 1.724 130 A CA 0.133 52.141 52.037 -0.048 0.000 1.105 130 A CB -0.433 18.539 19.000 -0.047 0.000 1.101 130 A HN 0.529 nan 8.150 nan 0.000 0.495 131 E N 0.549 120.640 120.200 -0.182 0.000 2.408 131 E HA 0.457 5.025 4.350 0.363 0.000 0.259 131 E C 0.020 176.603 176.600 -0.028 0.000 1.110 131 E CA 0.458 56.749 56.400 -0.182 0.000 0.929 131 E CB 0.367 29.812 29.700 -0.425 0.000 0.971 131 E HN 0.444 nan 8.360 nan 0.000 0.438 132 K N 0.890 121.377 120.400 0.146 0.000 2.426 132 K HA 0.387 4.925 4.320 0.363 0.000 0.251 132 K C -0.398 176.389 176.600 0.311 0.000 0.941 132 K CA -0.761 55.679 56.287 0.254 0.000 0.808 132 K CB 0.573 33.146 32.500 0.123 0.000 1.265 132 K HN 0.678 nan 8.250 nan 0.000 0.432 133 c N 0.000 118.728 118.600 0.214 0.000 2.653 133 c HA 0.000 4.788 4.570 0.363 0.000 0.325 133 c CA 0.000 56.324 56.329 -0.009 0.000 1.963 133 c CB 0.000 42.438 42.510 -0.121 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568