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 2qao_1_S DATA FIRST_RESID 1 DATA SEQUENCE METIAKHRHA RSSAQKVRLV ADLIRGKKVS QALDILTYTN KKAAVLVKKV DATA SEQUENCE LESAIANAEH NDGADIDDLK VTKIFVDEGP SMKRIMPRAK GRADRILKRT DATA SEQUENCE SHITVVVSDR 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 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 E N 0.847 121.056 120.200 0.014 0.000 2.016 2 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 2 E C 0.276 176.891 176.600 0.025 0.000 0.985 2 E CA 1.548 57.960 56.400 0.021 0.000 0.802 2 E CB -0.050 29.663 29.700 0.021 0.000 0.762 2 E HN 0.883 nan 8.360 nan 0.000 0.448 3 T N 1.340 115.906 114.554 0.021 0.000 1.015 3 T HA -0.173 4.177 4.350 -0.000 0.000 0.718 3 T C -0.151 174.566 174.700 0.030 0.000 0.983 3 T CA 0.397 62.511 62.100 0.022 0.000 3.802 3 T CB -1.447 67.433 68.868 0.019 0.000 2.145 3 T HN 0.216 nan 8.240 nan 0.000 0.371 4 I N 2.420 123.009 120.570 0.032 0.000 2.797 4 I HA 1.005 5.175 4.170 -0.000 0.000 0.307 4 I C -0.220 175.911 176.117 0.024 0.000 1.033 4 I CA -0.854 60.468 61.300 0.037 0.000 1.071 4 I CB 2.333 40.365 38.000 0.054 0.000 1.255 4 I HN 0.834 nan 8.210 nan 0.000 0.445 5 A N 3.869 126.699 122.820 0.017 0.000 2.547 5 A HA 0.866 5.186 4.320 -0.000 0.000 0.297 5 A C -1.034 176.545 177.584 -0.008 0.000 1.056 5 A CA -0.766 51.274 52.037 0.006 0.000 0.688 5 A CB 1.403 20.409 19.000 0.009 0.000 1.282 5 A HN 0.904 nan 8.150 nan 0.000 0.400 6 K N 0.871 121.265 120.400 -0.011 0.000 2.522 6 K HA 0.707 5.027 4.320 -0.000 0.000 0.275 6 K C -1.472 175.161 176.600 0.055 0.000 1.006 6 K CA -0.962 55.317 56.287 -0.014 0.000 0.890 6 K CB 1.675 34.131 32.500 -0.073 0.000 1.475 6 K HN 0.629 nan 8.250 nan 0.000 0.441 7 H N 1.161 120.204 119.070 -0.044 0.000 2.646 7 H HA 0.398 4.954 4.556 -0.000 0.000 0.328 7 H C -1.170 174.182 175.328 0.038 0.000 0.998 7 H CA -0.843 55.203 56.048 -0.003 0.000 1.225 7 H CB 0.997 30.756 29.762 -0.005 0.000 1.457 7 H HN 0.581 nan 8.280 nan 0.000 0.505 8 R N 3.104 123.896 120.500 0.485 0.000 2.540 8 R HA 0.270 4.610 4.340 -0.000 0.000 0.287 8 R C -0.180 176.316 176.300 0.327 0.000 0.980 8 R CA -0.860 55.467 56.100 0.378 0.000 0.966 8 R CB 0.965 31.351 30.300 0.144 0.000 1.106 8 R HN 0.789 nan 8.270 nan 0.000 0.480 9 H N -1.184 117.970 119.070 0.140 0.000 2.770 9 H HA -0.161 4.395 4.556 -0.000 0.000 0.309 9 H C -0.432 174.823 175.328 -0.122 0.000 1.206 9 H CA 0.474 56.494 56.048 -0.047 0.000 1.147 9 H CB -1.446 28.363 29.762 0.078 0.000 1.422 9 H HN 0.819 nan 8.280 nan 0.000 0.420 10 A N 1.647 124.295 122.820 -0.287 0.000 2.524 10 A HA 0.163 4.483 4.320 -0.000 0.000 0.250 10 A C 1.177 178.654 177.584 -0.179 0.000 1.078 10 A CA -0.174 51.594 52.037 -0.449 0.000 0.761 10 A CB 0.306 18.960 19.000 -0.576 0.000 1.012 10 A HN 0.284 nan 8.150 nan 0.000 0.500 11 R N 2.973 123.423 120.500 -0.084 0.000 4.576 11 R HA 0.103 4.443 4.340 -0.000 0.000 0.185 11 R C 0.534 176.805 176.300 -0.049 0.000 1.837 11 R CA 0.670 56.748 56.100 -0.038 0.000 1.520 11 R CB -0.513 29.788 30.300 0.003 0.000 1.403 11 R HN 0.802 nan 8.270 nan 0.000 0.831 12 S N -1.056 114.600 115.700 -0.073 0.000 3.889 12 S HA 0.204 4.674 4.470 -0.000 0.000 0.185 12 S C 0.798 175.364 174.600 -0.056 0.000 0.937 12 S CA 0.783 58.946 58.200 -0.061 0.000 0.985 12 S CB 0.323 63.479 63.200 -0.073 0.000 1.299 12 S HN 0.529 nan 8.310 nan 0.000 0.673 13 S N 0.085 115.742 115.700 -0.072 0.000 6.935 13 S HA 0.674 5.144 4.470 -0.000 0.000 0.090 13 S C 0.535 175.091 174.600 -0.074 0.000 1.506 13 S CA 0.759 58.922 58.200 -0.062 0.000 0.934 13 S CB 0.066 63.242 63.200 -0.042 0.000 1.310 13 S HN 1.683 nan 8.310 nan 0.000 0.552 14 A N 1.115 123.902 122.820 -0.056 0.000 3.036 14 A HA 0.317 4.637 4.320 -0.000 0.000 0.120 14 A C 1.497 179.064 177.584 -0.029 0.000 1.402 14 A CA 1.220 53.227 52.037 -0.050 0.000 1.949 14 A CB -1.370 17.603 19.000 -0.045 0.000 1.896 14 A HN 1.069 nan 8.150 nan 0.000 0.832 15 Q N 1.307 121.095 119.800 -0.019 0.000 2.368 15 Q HA 0.001 4.341 4.340 -0.000 0.000 0.210 15 Q C 1.291 177.286 176.000 -0.009 0.000 0.982 15 Q CA 2.363 58.160 55.803 -0.009 0.000 0.884 15 Q CB -0.426 28.309 28.738 -0.006 0.000 0.933 15 Q HN 0.684 nan 8.270 nan 0.000 0.460 16 K N -0.148 120.241 120.400 -0.017 0.000 2.262 16 K HA 0.050 4.370 4.320 -0.000 0.000 0.200 16 K C 1.780 178.370 176.600 -0.017 0.000 1.049 16 K CA 0.977 57.255 56.287 -0.016 0.000 0.979 16 K CB 0.374 32.862 32.500 -0.020 0.000 0.773 16 K HN 0.133 nan 8.250 nan 0.000 0.474 17 V N 1.877 121.775 119.914 -0.026 0.000 2.379 17 V HA -0.138 3.982 4.120 -0.000 0.000 0.243 17 V C 1.837 177.922 176.094 -0.014 0.000 1.035 17 V CA 1.240 63.523 62.300 -0.029 0.000 1.035 17 V CB -0.576 31.215 31.823 -0.053 0.000 0.673 17 V HN 0.320 nan 8.190 nan 0.000 0.457 18 R N 0.826 121.322 120.500 -0.008 0.000 2.526 18 R HA 0.116 4.456 4.340 -0.000 0.000 0.223 18 R C 1.349 177.657 176.300 0.012 0.000 1.250 18 R CA 0.512 56.618 56.100 0.010 0.000 1.227 18 R CB -0.263 30.050 30.300 0.021 0.000 1.109 18 R HN 0.465 nan 8.270 nan 0.000 0.499 19 L N -1.202 120.024 121.223 0.006 0.000 2.685 19 L HA 0.190 4.530 4.340 -0.000 0.000 0.235 19 L C 1.386 178.262 176.870 0.010 0.000 1.070 19 L CA 0.407 55.252 54.840 0.008 0.000 0.888 19 L CB 0.935 42.996 42.059 0.003 0.000 1.203 19 L HN 0.092 nan 8.230 nan 0.000 0.499 20 V N -0.727 119.192 119.914 0.009 0.000 3.621 20 V HA 0.338 4.458 4.120 -0.000 0.000 0.263 20 V C 2.191 178.295 176.094 0.016 0.000 1.272 20 V CA 1.030 63.337 62.300 0.012 0.000 1.080 20 V CB 0.585 32.413 31.823 0.009 0.000 0.816 20 V HN 0.383 nan 8.190 nan 0.000 0.451 21 A N 0.311 123.140 122.820 0.016 0.000 1.929 21 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 21 A C 1.634 179.236 177.584 0.031 0.000 1.176 21 A CA 1.857 53.907 52.037 0.022 0.000 0.628 21 A CB -0.558 18.454 19.000 0.021 0.000 0.816 21 A HN 0.620 nan 8.150 nan 0.000 0.444 22 D N 0.621 121.038 120.400 0.029 0.000 2.182 22 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 22 D C 1.706 178.022 176.300 0.026 0.000 0.986 22 D CA 0.994 55.012 54.000 0.030 0.000 0.847 22 D CB -0.383 40.431 40.800 0.025 0.000 0.942 22 D HN 0.474 nan 8.370 nan 0.000 0.467 23 L N 0.108 121.346 121.223 0.024 0.000 2.042 23 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 23 L C 2.247 179.131 176.870 0.024 0.000 1.076 23 L CA 0.958 55.812 54.840 0.023 0.000 0.749 23 L CB -0.446 41.628 42.059 0.025 0.000 0.893 23 L HN 0.111 nan 8.230 nan 0.000 0.432 24 I N -0.849 119.737 120.570 0.027 0.000 2.244 24 I HA -0.176 3.994 4.170 -0.000 0.000 0.231 24 I C 1.306 177.441 176.117 0.029 0.000 1.065 24 I CA 0.112 61.429 61.300 0.028 0.000 1.358 24 I CB -0.224 37.795 38.000 0.031 0.000 1.130 24 I HN 0.143 nan 8.210 nan 0.000 0.411 25 R N 1.469 121.991 120.500 0.036 0.000 2.122 25 R HA -0.268 4.072 4.340 -0.000 0.000 0.223 25 R C 0.725 177.044 176.300 0.032 0.000 0.767 25 R CA 0.583 56.707 56.100 0.041 0.000 0.616 25 R CB -1.062 29.262 30.300 0.041 0.000 1.729 25 R HN 0.851 nan 8.270 nan 0.000 0.548 26 G N 2.337 111.157 108.800 0.033 0.000 3.206 26 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.217 26 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.217 26 G C -0.153 174.759 174.900 0.020 0.000 1.350 26 G CA 0.188 45.303 45.100 0.025 0.000 0.836 26 G HN 0.515 nan 8.290 nan 0.000 0.548 27 K N 2.524 122.935 120.400 0.018 0.000 2.075 27 K HA 0.156 4.476 4.320 -0.000 0.000 0.246 27 K C 1.322 177.930 176.600 0.013 0.000 1.293 27 K CA 1.159 57.454 56.287 0.013 0.000 1.342 27 K CB -0.362 32.145 32.500 0.012 0.000 0.820 27 K HN 0.598 nan 8.250 nan 0.000 0.436 28 K N -0.469 119.938 120.400 0.012 0.000 2.004 28 K HA -0.306 4.014 4.320 -0.000 0.000 0.116 28 K C 0.928 177.538 176.600 0.015 0.000 1.340 28 K CA 1.777 58.071 56.287 0.011 0.000 0.509 28 K CB -1.203 31.301 32.500 0.007 0.000 0.538 28 K HN 0.288 nan 8.250 nan 0.000 0.955 29 V N -1.787 118.135 119.914 0.014 0.000 3.103 29 V HA -0.066 4.054 4.120 -0.000 0.000 0.250 29 V C 1.710 177.814 176.094 0.017 0.000 1.749 29 V CA 1.088 63.399 62.300 0.018 0.000 1.013 29 V CB 0.649 32.483 31.823 0.018 0.000 0.930 29 V HN 0.642 nan 8.190 nan 0.000 0.384 30 S N 0.462 116.170 115.700 0.012 0.000 2.344 30 S HA -0.216 4.254 4.470 -0.000 0.000 0.217 30 S C 1.732 176.336 174.600 0.008 0.000 1.033 30 S CA 1.509 59.715 58.200 0.009 0.000 1.017 30 S CB -0.268 62.934 63.200 0.004 0.000 0.941 30 S HN 0.489 nan 8.310 nan 0.000 0.430 31 Q N 0.896 120.697 119.800 0.001 0.000 2.230 31 Q HA 0.143 4.483 4.340 -0.000 0.000 0.202 31 Q C 2.042 178.047 176.000 0.009 0.000 0.963 31 Q CA 0.958 56.758 55.803 -0.005 0.000 0.866 31 Q CB -0.496 28.235 28.738 -0.012 0.000 0.931 31 Q HN 0.568 nan 8.270 nan 0.000 0.452 32 A N -0.090 122.739 122.820 0.015 0.000 2.247 32 A HA 0.025 4.345 4.320 -0.000 0.000 0.205 32 A C 1.590 179.192 177.584 0.031 0.000 1.261 32 A CA 0.549 52.600 52.037 0.023 0.000 0.853 32 A CB -0.303 18.711 19.000 0.023 0.000 0.793 32 A HN 0.286 nan 8.150 nan 0.000 0.487 33 L N -2.669 118.575 121.223 0.035 0.000 2.854 33 L HA 0.142 4.482 4.340 -0.000 0.000 0.249 33 L C 1.202 178.118 176.870 0.078 0.000 1.091 33 L CA 0.182 55.051 54.840 0.049 0.000 0.935 33 L CB 0.314 42.398 42.059 0.041 0.000 1.367 33 L HN 0.106 nan 8.230 nan 0.000 0.524 34 D N 0.469 120.906 120.400 0.062 0.000 2.162 34 D HA -0.052 4.588 4.640 -0.000 0.000 0.203 34 D C 2.230 178.608 176.300 0.131 0.000 0.967 34 D CA 1.019 55.067 54.000 0.079 0.000 0.840 34 D CB 0.266 41.034 40.800 -0.053 0.000 0.972 34 D HN 0.095 nan 8.370 nan 0.000 0.482 35 I N 1.053 121.666 120.570 0.071 0.000 2.163 35 I HA -0.209 3.961 4.170 -0.000 0.000 0.243 35 I C 2.313 178.501 176.117 0.118 0.000 1.085 35 I CA 0.816 62.164 61.300 0.081 0.000 1.347 35 I CB -0.928 37.098 38.000 0.045 0.000 1.044 35 I HN 0.072 nan 8.210 nan 0.000 0.408 36 L N 0.752 122.032 121.223 0.095 0.000 1.994 36 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 36 L C 2.787 179.709 176.870 0.086 0.000 1.071 36 L CA 2.571 57.456 54.840 0.076 0.000 0.745 36 L CB -2.229 39.863 42.059 0.055 0.000 0.892 36 L HN 0.386 nan 8.230 nan 0.000 0.431 37 T N -3.347 111.285 114.554 0.130 0.000 2.946 37 T HA -0.220 4.130 4.350 -0.000 0.000 0.271 37 T C 0.757 175.426 174.700 -0.051 0.000 1.104 37 T CA 0.964 63.110 62.100 0.077 0.000 1.114 37 T CB -0.446 68.524 68.868 0.169 0.000 0.867 37 T HN 0.200 nan 8.240 nan 0.000 0.513 38 Y N 2.318 122.621 120.300 0.004 0.000 2.480 38 Y HA 0.420 4.970 4.550 -0.000 0.000 0.356 38 Y C 0.167 176.069 175.900 0.004 0.000 0.922 38 Y CA -1.398 56.704 58.100 0.004 0.000 1.146 38 Y CB 0.216 38.678 38.460 0.004 0.000 1.185 38 Y HN 0.283 nan 8.280 nan 0.000 0.624 39 T N -2.876 111.720 114.554 0.070 0.000 3.337 39 T HA 0.201 4.551 4.350 -0.000 0.000 0.321 39 T C -0.756 173.951 174.700 0.011 0.000 0.852 39 T CA -1.030 61.098 62.100 0.047 0.000 1.242 39 T CB -0.692 68.207 68.868 0.051 0.000 0.979 39 T HN 0.235 nan 8.240 nan 0.000 0.508 40 N N 2.793 121.492 118.700 -0.002 0.000 2.416 40 N HA 0.255 4.995 4.740 -0.000 0.000 0.291 40 N C -0.559 174.947 175.510 -0.007 0.000 1.257 40 N CA 0.033 53.074 53.050 -0.014 0.000 1.043 40 N CB 0.056 38.532 38.487 -0.019 0.000 1.441 40 N HN 0.528 nan 8.380 nan 0.000 0.490 41 K N 1.133 121.529 120.400 -0.006 0.000 2.635 41 K HA 0.053 4.373 4.320 -0.000 0.000 0.266 41 K C 0.280 176.877 176.600 -0.005 0.000 1.033 41 K CA -0.598 55.687 56.287 -0.004 0.000 0.919 41 K CB 1.688 34.188 32.500 0.000 0.000 1.289 41 K HN 0.174 nan 8.250 nan 0.000 0.463 42 K N 2.117 122.512 120.400 -0.008 0.000 2.108 42 K HA -0.346 3.974 4.320 -0.000 0.000 0.219 42 K C 1.630 178.227 176.600 -0.006 0.000 1.054 42 K CA 2.602 58.885 56.287 -0.007 0.000 0.945 42 K CB -0.161 32.334 32.500 -0.009 0.000 0.728 42 K HN 0.703 nan 8.250 nan 0.000 0.462 43 A N 0.550 123.364 122.820 -0.010 0.000 1.997 43 A HA -0.232 4.088 4.320 -0.000 0.000 0.221 43 A C 2.296 179.879 177.584 -0.003 0.000 1.172 43 A CA 2.431 54.459 52.037 -0.014 0.000 0.645 43 A CB -1.048 17.942 19.000 -0.017 0.000 0.813 43 A HN 0.650 nan 8.150 nan 0.000 0.454 44 A N -0.005 122.816 122.820 0.003 0.000 1.829 44 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 44 A C 2.342 179.935 177.584 0.014 0.000 1.207 44 A CA 2.933 54.976 52.037 0.010 0.000 0.622 44 A CB -1.579 17.427 19.000 0.011 0.000 0.846 44 A HN 1.348 nan 8.150 nan 0.000 0.447 45 V N -1.317 118.603 119.914 0.011 0.000 2.636 45 V HA -0.261 3.859 4.120 -0.000 0.000 0.258 45 V C 2.135 178.247 176.094 0.030 0.000 1.092 45 V CA 2.251 64.560 62.300 0.015 0.000 1.110 45 V CB -1.052 30.775 31.823 0.008 0.000 0.685 45 V HN 0.469 nan 8.190 nan 0.000 0.481 46 L N 0.418 121.661 121.223 0.033 0.000 2.049 46 L HA -0.037 4.303 4.340 -0.000 0.000 0.203 46 L C 2.790 179.701 176.870 0.068 0.000 1.074 46 L CA 1.714 56.591 54.840 0.062 0.000 0.749 46 L CB -0.620 41.452 42.059 0.020 0.000 0.907 46 L HN 0.470 nan 8.230 nan 0.000 0.439 47 V N -1.919 118.015 119.914 0.033 0.000 2.488 47 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 47 V C 2.523 178.635 176.094 0.030 0.000 1.046 47 V CA 1.603 63.920 62.300 0.027 0.000 1.053 47 V CB -0.762 31.067 31.823 0.010 0.000 0.679 47 V HN 0.344 nan 8.190 nan 0.000 0.458 48 K N 1.415 121.832 120.400 0.029 0.000 2.160 48 K HA -0.233 4.087 4.320 -0.000 0.000 0.206 48 K C 2.143 178.759 176.600 0.027 0.000 1.047 48 K CA 2.241 58.545 56.287 0.028 0.000 0.930 48 K CB -0.522 31.994 32.500 0.026 0.000 0.720 48 K HN 0.563 nan 8.250 nan 0.000 0.450 49 K N -0.481 119.938 120.400 0.031 0.000 2.076 49 K HA -0.007 4.313 4.320 -0.000 0.000 0.204 49 K C 1.784 178.396 176.600 0.020 0.000 1.051 49 K CA 1.071 57.372 56.287 0.024 0.000 0.949 49 K CB 0.123 32.640 32.500 0.029 0.000 0.726 49 K HN 0.020 nan 8.250 nan 0.000 0.443 50 V N 1.682 121.617 119.914 0.034 0.000 2.295 50 V HA -0.264 3.856 4.120 -0.000 0.000 0.246 50 V C 2.209 178.314 176.094 0.018 0.000 1.049 50 V CA 1.536 63.853 62.300 0.027 0.000 1.024 50 V CB -0.550 31.296 31.823 0.039 0.000 0.648 50 V HN 0.294 nan 8.190 nan 0.000 0.447 51 L N 1.526 122.761 121.223 0.021 0.000 1.951 51 L HA -0.231 4.109 4.340 -0.000 0.000 0.222 51 L C 2.200 179.082 176.870 0.019 0.000 1.078 51 L CA 2.476 57.329 54.840 0.021 0.000 0.778 51 L CB -0.833 41.241 42.059 0.024 0.000 0.893 51 L HN 0.679 nan 8.230 nan 0.000 0.436 52 E N -1.522 118.689 120.200 0.018 0.000 2.888 52 E HA 0.003 4.353 4.350 -0.000 0.000 0.271 52 E C 0.815 177.421 176.600 0.010 0.000 1.527 52 E CA 0.657 57.066 56.400 0.016 0.000 1.700 52 E CB -0.276 29.433 29.700 0.016 0.000 1.410 52 E HN 0.343 nan 8.360 nan 0.000 0.445 53 S N -1.218 114.488 115.700 0.010 0.000 2.760 53 S HA 0.360 4.830 4.470 -0.000 0.000 0.263 53 S C 0.914 175.520 174.600 0.010 0.000 1.007 53 S CA 0.353 58.555 58.200 0.004 0.000 1.358 53 S CB 0.540 63.737 63.200 -0.005 0.000 1.228 53 S HN 0.391 nan 8.310 nan 0.000 0.684 54 A N 0.860 123.690 122.820 0.016 0.000 1.997 54 A HA 0.426 4.746 4.320 -0.000 0.000 0.198 54 A C 1.520 179.118 177.584 0.024 0.000 1.449 54 A CA 0.455 52.504 52.037 0.020 0.000 0.908 54 A CB -0.689 18.323 19.000 0.020 0.000 0.984 54 A HN 0.442 nan 8.150 nan 0.000 0.487 55 I N 0.628 121.212 120.570 0.022 0.000 2.361 55 I HA -0.146 4.024 4.170 -0.000 0.000 0.251 55 I C 2.265 178.397 176.117 0.026 0.000 1.133 55 I CA 1.645 62.959 61.300 0.023 0.000 1.413 55 I CB -0.046 37.967 38.000 0.021 0.000 1.073 55 I HN 0.273 nan 8.210 nan 0.000 0.424 56 A N -0.721 122.115 122.820 0.025 0.000 2.072 56 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 56 A C 2.149 179.761 177.584 0.046 0.000 1.156 56 A CA 1.252 53.307 52.037 0.031 0.000 0.701 56 A CB -0.910 18.102 19.000 0.020 0.000 0.816 56 A HN 0.577 nan 8.150 nan 0.000 0.458 57 N N -0.125 118.599 118.700 0.041 0.000 2.300 57 N HA -0.001 4.739 4.740 -0.000 0.000 0.179 57 N C 1.502 177.039 175.510 0.045 0.000 1.016 57 N CA 0.635 53.715 53.050 0.050 0.000 0.876 57 N CB -0.076 38.432 38.487 0.036 0.000 0.979 57 N HN 0.414 nan 8.380 nan 0.000 0.432 58 A N 0.162 123.003 122.820 0.034 0.000 2.252 58 A HA 0.027 4.347 4.320 -0.000 0.000 0.207 58 A C 1.464 179.063 177.584 0.026 0.000 1.194 58 A CA 0.528 52.580 52.037 0.025 0.000 0.809 58 A CB 0.064 19.077 19.000 0.022 0.000 0.814 58 A HN 0.231 nan 8.150 nan 0.000 0.482 59 E N -0.688 119.538 120.200 0.043 0.000 2.118 59 E HA -0.001 4.349 4.350 -0.000 0.000 0.203 59 E C 0.639 177.278 176.600 0.064 0.000 0.958 59 E CA 0.133 56.564 56.400 0.051 0.000 0.957 59 E CB -0.650 29.088 29.700 0.063 0.000 1.205 59 E HN 0.664 nan 8.360 nan 0.000 0.494 60 H N 1.798 120.870 119.070 0.002 0.000 3.792 60 H HA 0.143 4.699 4.556 -0.000 0.000 0.216 60 H C -0.367 174.962 175.328 0.002 0.000 1.525 60 H CA 0.643 56.692 56.048 0.002 0.000 1.309 60 H CB -0.576 29.187 29.762 0.000 0.000 1.540 60 H HN 0.216 nan 8.280 nan 0.000 0.711 61 N N -0.838 117.805 118.700 -0.094 0.000 3.472 61 N HA -0.081 4.659 4.740 -0.000 0.000 0.381 61 N C -1.367 174.114 175.510 -0.048 0.000 1.237 61 N CA -0.744 52.252 53.050 -0.088 0.000 0.796 61 N CB 0.300 38.776 38.487 -0.017 0.000 2.823 61 N HN 0.167 nan 8.380 nan 0.000 0.420 62 D N 1.267 121.653 120.400 -0.023 0.000 2.601 62 D HA 0.165 4.805 4.640 -0.000 0.000 0.229 62 D C 1.059 177.354 176.300 -0.008 0.000 1.140 62 D CA 2.074 56.066 54.000 -0.013 0.000 0.862 62 D CB 0.011 40.811 40.800 -0.001 0.000 1.192 62 D HN 0.733 nan 8.370 nan 0.000 0.480 63 G N 1.353 110.148 108.800 -0.009 0.000 2.574 63 G HA2 0.057 4.017 3.960 -0.000 0.000 0.295 63 G HA3 0.057 4.017 3.960 -0.000 0.000 0.295 63 G C -0.295 174.603 174.900 -0.004 0.000 1.300 63 G CA 0.471 45.568 45.100 -0.004 0.000 0.944 63 G HN 1.099 nan 8.290 nan 0.000 0.551 64 A N -1.892 120.929 122.820 0.002 0.000 2.564 64 A HA 0.720 5.040 4.320 -0.000 0.000 0.291 64 A C -0.161 177.429 177.584 0.010 0.000 1.102 64 A CA 1.219 53.259 52.037 0.006 0.000 0.660 64 A CB 0.945 19.946 19.000 0.003 0.000 1.283 64 A HN 2.677 nan 8.150 nan 0.000 0.430 65 D N -1.520 118.888 120.400 0.013 0.000 10.957 65 D HA -0.166 4.474 4.640 -0.000 0.000 0.361 65 D C 0.144 176.452 176.300 0.014 0.000 3.111 65 D CA 1.148 55.156 54.000 0.013 0.000 2.605 65 D CB -0.096 40.710 40.800 0.010 0.000 1.159 65 D HN 1.343 nan 8.370 nan 0.000 0.941 66 I N -1.424 119.155 120.570 0.014 0.000 4.530 66 I HA 0.079 4.249 4.170 -0.000 0.000 0.318 66 I C 1.502 177.626 176.117 0.012 0.000 1.257 66 I CA 0.416 61.725 61.300 0.015 0.000 1.301 66 I CB -0.924 37.086 38.000 0.016 0.000 1.297 66 I HN 0.297 nan 8.210 nan 0.000 0.451 67 D N 3.163 123.569 120.400 0.011 0.000 2.362 67 D HA -0.197 4.443 4.640 -0.000 0.000 0.215 67 D C 0.772 177.076 176.300 0.008 0.000 0.978 67 D CA 1.772 55.778 54.000 0.009 0.000 0.921 67 D CB 0.025 40.829 40.800 0.007 0.000 0.895 67 D HN 0.667 nan 8.370 nan 0.000 0.494 68 D N -0.416 119.990 120.400 0.009 0.000 2.469 68 D HA 0.005 4.645 4.640 -0.000 0.000 0.213 68 D C 0.454 176.760 176.300 0.010 0.000 1.135 68 D CA -0.419 53.586 54.000 0.008 0.000 0.834 68 D CB -0.013 40.791 40.800 0.007 0.000 1.009 68 D HN -0.022 nan 8.370 nan 0.000 0.507 69 L N 1.953 123.183 121.223 0.012 0.000 2.331 69 L HA 0.323 4.663 4.340 -0.000 0.000 0.278 69 L C 0.276 177.155 176.870 0.015 0.000 1.106 69 L CA -0.223 54.625 54.840 0.014 0.000 0.824 69 L CB 1.141 43.210 42.059 0.016 0.000 1.142 69 L HN 0.061 nan 8.230 nan 0.000 0.443 70 K N 2.332 122.742 120.400 0.017 0.000 2.378 70 K HA 0.505 4.825 4.320 -0.000 0.000 0.252 70 K C -0.792 175.822 176.600 0.023 0.000 0.931 70 K CA -0.877 55.421 56.287 0.018 0.000 0.794 70 K CB 1.979 34.488 32.500 0.015 0.000 1.181 70 K HN 0.191 nan 8.250 nan 0.000 0.425 71 V N 4.835 124.765 119.914 0.027 0.000 2.324 71 V HA -0.064 4.056 4.120 -0.000 0.000 0.244 71 V C 1.030 177.147 176.094 0.039 0.000 1.144 71 V CA 0.722 63.043 62.300 0.035 0.000 1.158 71 V CB -1.003 30.842 31.823 0.037 0.000 1.254 71 V HN 1.044 nan 8.190 nan 0.000 0.492 72 T N 3.449 118.026 114.554 0.038 0.000 2.665 72 T HA -0.076 4.274 4.350 -0.000 0.000 0.268 72 T C 0.858 175.586 174.700 0.046 0.000 1.035 72 T CA 1.083 63.204 62.100 0.035 0.000 1.151 72 T CB 0.020 68.906 68.868 0.030 0.000 0.862 72 T HN 0.480 nan 8.240 nan 0.000 0.438 73 K N 0.240 120.684 120.400 0.073 0.000 2.477 73 K HA 0.778 5.098 4.320 -0.000 0.000 0.255 73 K C -1.484 175.223 176.600 0.177 0.000 0.952 73 K CA -1.344 55.010 56.287 0.111 0.000 0.826 73 K CB 2.564 35.126 32.500 0.103 0.000 1.331 73 K HN 0.275 nan 8.250 nan 0.000 0.437 74 I N 2.374 123.085 120.570 0.235 0.000 2.775 74 I HA 0.715 4.885 4.170 -0.000 0.000 0.295 74 I C -2.018 174.335 176.117 0.394 0.000 1.287 74 I CA -0.577 60.865 61.300 0.237 0.000 1.029 74 I CB 1.499 39.565 38.000 0.111 0.000 1.282 74 I HN 0.542 nan 8.210 nan 0.000 0.426 75 F N 6.345 126.302 119.950 0.013 0.000 2.740 75 F HA 0.670 5.197 4.527 -0.000 0.000 0.312 75 F C -1.834 173.976 175.800 0.016 0.000 1.121 75 F CA -1.133 56.874 58.000 0.011 0.000 0.977 75 F CB 0.148 39.154 39.000 0.010 0.000 1.265 75 F HN 0.412 nan 8.300 nan 0.000 0.443 76 V N -0.660 119.256 119.914 0.003 0.000 2.823 76 V HA 0.929 5.049 4.120 -0.000 0.000 0.312 76 V C -1.384 174.738 176.094 0.046 0.000 1.072 76 V CA -0.529 61.725 62.300 -0.077 0.000 0.937 76 V CB 1.819 33.603 31.823 -0.064 0.000 1.013 76 V HN 0.874 nan 8.190 nan 0.000 0.430 77 D N 1.146 121.570 120.400 0.041 0.000 2.419 77 D HA 0.436 5.076 4.640 -0.000 0.000 0.234 77 D C -0.805 175.499 176.300 0.007 0.000 1.014 77 D CA -0.695 53.355 54.000 0.083 0.000 0.919 77 D CB 1.513 42.409 40.800 0.159 0.000 1.366 77 D HN 0.751 nan 8.370 nan 0.000 0.490 78 E N 0.439 120.642 120.200 0.004 0.000 2.417 78 E HA 0.377 4.727 4.350 -0.000 0.000 0.261 78 E C 0.095 176.633 176.600 -0.104 0.000 1.000 78 E CA -0.063 56.307 56.400 -0.050 0.000 0.919 78 E CB 0.674 30.365 29.700 -0.015 0.000 0.955 78 E HN 0.448 nan 8.360 nan 0.000 0.455 79 G N 3.304 111.956 108.800 -0.247 0.000 2.509 79 G HA2 0.350 4.310 3.960 -0.000 0.000 0.328 79 G HA3 0.350 4.310 3.960 -0.000 0.000 0.328 79 G C -2.534 172.289 174.900 -0.129 0.000 1.194 79 G CA -1.692 43.174 45.100 -0.390 0.000 0.967 79 G HN 0.264 nan 8.290 nan 0.000 0.488 80 P HA 0.051 nan 4.420 nan 0.000 0.250 80 P C 0.324 177.643 177.300 0.032 0.000 1.198 80 P CA 0.056 63.193 63.100 0.061 0.000 1.118 80 P CB -0.164 31.635 31.700 0.164 0.000 1.208 81 S N 3.977 119.678 115.700 0.002 0.000 2.516 81 S HA 0.217 4.687 4.470 -0.000 0.000 0.282 81 S C 0.417 175.019 174.600 0.004 0.000 1.286 81 S CA -0.656 57.540 58.200 -0.006 0.000 1.066 81 S CB 0.086 63.279 63.200 -0.013 0.000 0.884 81 S HN 0.230 nan 8.310 nan 0.000 0.491 82 M N 3.511 123.112 119.600 0.001 0.000 2.228 82 M HA 0.230 4.710 4.480 -0.000 0.000 0.351 82 M C 0.428 176.728 176.300 -0.001 0.000 1.233 82 M CA -0.034 55.267 55.300 0.000 0.000 1.129 82 M CB 0.330 32.928 32.600 -0.003 0.000 1.604 82 M HN 0.492 nan 8.290 nan 0.000 0.457 83 K N 2.940 123.340 120.400 -0.000 0.000 2.118 83 K HA 0.636 4.956 4.320 -0.000 0.000 0.267 83 K C -0.457 176.142 176.600 -0.002 0.000 0.991 83 K CA -0.421 55.865 56.287 -0.000 0.000 0.916 83 K CB 1.853 34.353 32.500 0.001 0.000 1.041 83 K HN 0.599 nan 8.250 nan 0.000 0.455 84 R N 0.593 121.092 120.500 -0.002 0.000 3.006 84 R HA 0.615 4.955 4.340 -0.000 0.000 0.261 84 R C -1.108 175.191 176.300 -0.002 0.000 1.113 84 R CA -0.606 55.492 56.100 -0.003 0.000 0.973 84 R CB 1.309 31.607 30.300 -0.003 0.000 1.341 84 R HN 0.588 nan 8.270 nan 0.000 0.437 85 I N 1.211 121.780 120.570 -0.002 0.000 2.656 85 I HA 0.423 4.593 4.170 -0.000 0.000 0.292 85 I C -1.101 175.015 176.117 -0.002 0.000 1.144 85 I CA -0.663 60.636 61.300 -0.002 0.000 1.038 85 I CB 2.251 40.250 38.000 -0.002 0.000 1.244 85 I HN 0.324 nan 8.210 nan 0.000 0.420 86 M N 6.608 126.207 119.600 -0.002 0.000 2.085 86 M HA 0.412 4.892 4.480 -0.000 0.000 0.309 86 M C -2.712 173.587 176.300 -0.002 0.000 0.947 86 M CA -1.678 53.621 55.300 -0.002 0.000 0.918 86 M CB 2.234 34.833 32.600 -0.002 0.000 1.504 86 M HN 0.053 nan 8.290 nan 0.000 0.420 87 P HA 0.169 nan 4.420 nan 0.000 0.267 87 P C -0.672 176.627 177.300 -0.001 0.000 1.209 87 P CA 0.105 63.204 63.100 -0.002 0.000 0.763 87 P CB 0.564 32.263 31.700 -0.002 0.000 0.816 88 R N 2.479 122.978 120.500 -0.001 0.000 2.923 88 R HA 0.782 5.122 4.340 -0.000 0.000 0.252 88 R C -0.431 175.868 176.300 -0.001 0.000 1.130 88 R CA -1.315 54.784 56.100 -0.001 0.000 1.043 88 R CB 0.639 30.939 30.300 -0.001 0.000 1.205 88 R HN 0.433 nan 8.270 nan 0.000 0.495 89 A N 1.307 124.127 122.820 -0.001 0.000 2.483 89 A HA 0.221 4.541 4.320 -0.000 0.000 0.238 89 A C -0.344 177.240 177.584 -0.001 0.000 1.070 89 A CA 0.396 52.432 52.037 -0.001 0.000 0.770 89 A CB -0.153 18.846 19.000 -0.001 0.000 1.008 89 A HN 0.720 nan 8.150 nan 0.000 0.497 90 K N 0.243 120.642 120.400 -0.001 0.000 3.281 90 K HA -0.246 4.074 4.320 -0.000 0.000 0.295 90 K C 1.021 177.621 176.600 -0.001 0.000 1.233 90 K CA 1.009 57.295 56.287 -0.001 0.000 0.866 90 K CB -2.047 30.452 32.500 -0.001 0.000 1.265 90 K HN 2.349 nan 8.250 nan 0.000 0.482 91 G N 0.052 108.851 108.800 -0.001 0.000 2.241 91 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.244 91 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.244 91 G C 0.204 175.104 174.900 -0.001 0.000 0.998 91 G CA 0.467 45.566 45.100 -0.001 0.000 0.621 91 G HN 0.328 nan 8.290 nan 0.000 0.519 92 R N 1.020 121.520 120.500 -0.001 0.000 2.756 92 R HA 0.505 4.845 4.340 -0.000 0.000 0.264 92 R C 0.604 176.903 176.300 -0.001 0.000 1.026 92 R CA 0.857 56.957 56.100 -0.001 0.000 1.121 92 R CB 0.467 30.767 30.300 -0.001 0.000 0.999 92 R HN 0.767 nan 8.270 nan 0.000 0.449 93 A N 1.762 124.581 122.820 -0.001 0.000 2.384 93 A HA 0.535 4.855 4.320 -0.000 0.000 0.312 93 A C -1.271 176.312 177.584 -0.001 0.000 1.113 93 A CA -0.817 51.219 52.037 -0.001 0.000 0.779 93 A CB 1.458 20.458 19.000 -0.001 0.000 1.307 93 A HN 0.600 nan 8.150 nan 0.000 0.436 94 D N -0.504 119.895 120.400 -0.001 0.000 2.575 94 D HA 0.449 5.089 4.640 -0.000 0.000 0.236 94 D C 0.901 177.200 176.300 -0.001 0.000 1.075 94 D CA -0.557 53.442 54.000 -0.001 0.000 0.860 94 D CB 2.105 42.904 40.800 -0.002 0.000 1.475 94 D HN 0.486 nan 8.370 nan 0.000 0.474 95 R N 1.738 122.237 120.500 -0.001 0.000 2.080 95 R HA -0.023 4.317 4.340 -0.000 0.000 0.236 95 R C 0.642 176.941 176.300 -0.002 0.000 1.137 95 R CA 0.837 56.937 56.100 -0.001 0.000 0.943 95 R CB -0.662 29.637 30.300 -0.001 0.000 0.846 95 R HN 0.717 nan 8.270 nan 0.000 0.431 96 I N 0.574 121.142 120.570 -0.003 0.000 6.313 96 I HA -0.277 3.893 4.170 -0.000 0.000 0.126 96 I C -1.546 174.568 176.117 -0.004 0.000 1.413 96 I CA 0.049 61.347 61.300 -0.004 0.000 2.511 96 I CB 0.076 38.074 38.000 -0.004 0.000 2.664 96 I HN 0.084 nan 8.210 nan 0.000 0.292 97 L N 9.290 130.509 121.223 -0.005 0.000 2.295 97 L HA 0.447 4.787 4.340 -0.000 0.000 0.285 97 L C 0.195 177.059 176.870 -0.009 0.000 1.035 97 L CA -0.047 54.789 54.840 -0.006 0.000 0.806 97 L CB 1.514 43.569 42.059 -0.006 0.000 1.214 97 L HN 0.368 nan 8.230 nan 0.000 0.426 98 K N 5.119 125.514 120.400 -0.009 0.000 2.360 98 K HA 0.315 4.635 4.320 -0.000 0.000 0.235 98 K C -0.384 176.206 176.600 -0.017 0.000 1.077 98 K CA -0.486 55.794 56.287 -0.012 0.000 1.035 98 K CB 0.390 32.884 32.500 -0.010 0.000 1.623 98 K HN 0.500 nan 8.250 nan 0.000 0.462 99 R N 0.648 121.134 120.500 -0.023 0.000 2.694 99 R HA 0.141 4.481 4.340 -0.000 0.000 0.268 99 R C 0.430 176.698 176.300 -0.053 0.000 1.061 99 R CA -0.150 55.929 56.100 -0.035 0.000 1.133 99 R CB -0.045 30.233 30.300 -0.037 0.000 1.020 99 R HN 0.337 nan 8.270 nan 0.000 0.475 100 T N -1.904 112.601 114.554 -0.080 0.000 2.910 100 T HA 0.607 4.957 4.350 -0.000 0.000 0.287 100 T C -0.209 174.361 174.700 -0.217 0.000 1.050 100 T CA -0.832 61.193 62.100 -0.126 0.000 1.011 100 T CB 1.863 70.675 68.868 -0.093 0.000 1.195 100 T HN 0.729 nan 8.240 nan 0.000 0.540 101 S N -0.424 115.102 115.700 -0.291 0.000 2.661 101 S HA 0.598 5.068 4.470 -0.000 0.000 0.285 101 S C -1.348 172.991 174.600 -0.436 0.000 1.138 101 S CA -0.998 57.009 58.200 -0.322 0.000 0.855 101 S CB 1.282 64.369 63.200 -0.189 0.000 1.136 101 S HN 0.845 nan 8.310 nan 0.000 0.484 102 H N 0.824 119.789 119.070 -0.176 0.000 2.418 102 H HA 0.449 5.005 4.556 -0.000 0.000 0.238 102 H C -0.554 174.636 175.328 -0.230 0.000 1.403 102 H CA -0.672 55.255 56.048 -0.201 0.000 1.419 102 H CB -0.074 29.580 29.762 -0.181 0.000 1.463 102 H HN 0.515 nan 8.280 nan 0.000 0.515 103 I N 2.042 122.548 120.570 -0.107 0.000 2.683 103 I HA -0.007 4.163 4.170 -0.000 0.000 0.286 103 I C 0.336 176.323 176.117 -0.216 0.000 1.175 103 I CA 0.872 62.078 61.300 -0.157 0.000 1.429 103 I CB 0.493 38.435 38.000 -0.096 0.000 1.371 103 I HN 0.264 nan 8.210 nan 0.000 0.569 104 T N 5.682 119.992 114.554 -0.407 0.000 2.965 104 T HA 0.417 4.767 4.350 -0.000 0.000 0.306 104 T C -0.362 174.170 174.700 -0.280 0.000 0.991 104 T CA -0.476 61.346 62.100 -0.464 0.000 1.001 104 T CB 1.456 69.716 68.868 -1.013 0.000 0.984 104 T HN 0.177 nan 8.240 nan 0.000 0.446 105 V N 3.425 123.281 119.914 -0.097 0.000 2.547 105 V HA 0.647 4.767 4.120 -0.000 0.000 0.299 105 V C -0.289 175.829 176.094 0.040 0.000 1.040 105 V CA -0.701 61.595 62.300 -0.006 0.000 0.913 105 V CB 1.999 33.824 31.823 0.003 0.000 0.992 105 V HN 0.711 nan 8.190 nan 0.000 0.449 106 V N 4.863 124.822 119.914 0.074 0.000 2.443 106 V HA 0.274 4.394 4.120 -0.000 0.000 0.272 106 V C -0.255 175.874 176.094 0.058 0.000 1.002 106 V CA -0.446 61.901 62.300 0.078 0.000 0.840 106 V CB 1.541 33.435 31.823 0.119 0.000 1.042 106 V HN 0.617 nan 8.190 nan 0.000 0.446 107 V N 3.970 123.910 119.914 0.042 0.000 2.546 107 V HA 0.811 4.931 4.120 -0.000 0.000 0.284 107 V C 0.260 176.372 176.094 0.030 0.000 1.050 107 V CA 0.790 63.111 62.300 0.034 0.000 0.981 107 V CB 1.895 33.735 31.823 0.028 0.000 0.990 107 V HN 0.897 nan 8.190 nan 0.000 0.474 108 S N 3.083 118.798 115.700 0.025 0.000 2.794 108 S HA 0.484 4.954 4.470 -0.000 0.000 0.299 108 S C 0.129 174.739 174.600 0.016 0.000 1.179 108 S CA -0.077 58.136 58.200 0.020 0.000 0.838 108 S CB 1.872 65.084 63.200 0.020 0.000 1.206 108 S HN 0.870 nan 8.310 nan 0.000 0.523 109 D N 0.817 121.224 120.400 0.012 0.000 2.191 109 D HA 0.200 4.840 4.640 -0.000 0.000 0.221 109 D C 0.951 177.256 176.300 0.009 0.000 1.006 109 D CA 0.601 54.607 54.000 0.010 0.000 0.910 109 D CB -0.210 40.594 40.800 0.007 0.000 1.031 109 D HN 0.435 nan 8.370 nan 0.000 0.447 110 R N 0.000 120.504 120.500 0.007 0.000 2.786 110 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 110 R CA 0.000 56.104 56.100 0.006 0.000 0.921 110 R CB 0.000 30.303 30.300 0.005 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535