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 1xwa_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVYQVKDKAD LDGQLTKASG KLVVLDFFAT WCGPCKMISP KLVELSTQFA DATA SEQUENCE DNVVVLKVDV DECEDIAMEY NISSMPTFVF LKNGVKVEEF AGANAKRLED DATA SEQUENCE VIKANI 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 0.000 176.324 176.300 0.039 0.000 1.140 1 M CA 0.000 55.318 55.300 0.029 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 V N 1.654 121.585 119.914 0.028 0.000 2.370 2 V HA 0.422 4.542 4.120 0.000 0.000 0.283 2 V C -1.358 174.772 176.094 0.060 0.000 1.023 2 V CA -0.460 61.857 62.300 0.029 0.000 0.857 2 V CB 1.025 32.833 31.823 -0.025 0.000 0.985 2 V HN 0.445 nan 8.190 nan 0.000 0.443 3 Y N 3.965 124.238 120.300 -0.046 0.000 2.387 3 Y HA 0.523 5.073 4.550 0.000 0.000 0.330 3 Y C 0.096 175.972 175.900 -0.040 0.000 1.133 3 Y CA -0.616 57.461 58.100 -0.039 0.000 1.152 3 Y CB 1.543 39.984 38.460 -0.031 0.000 1.215 3 Y HN 0.647 nan 8.280 nan 0.000 0.466 4 Q N 6.313 125.725 119.800 -0.646 0.000 2.372 4 Q HA 0.504 4.844 4.340 0.000 0.000 0.259 4 Q C -0.860 174.823 176.000 -0.528 0.000 0.993 4 Q CA -1.037 54.529 55.803 -0.395 0.000 0.854 4 Q CB 1.043 29.647 28.738 -0.223 0.000 1.231 4 Q HN 0.799 nan 8.270 nan 0.000 0.462 5 V N 2.046 121.910 119.914 -0.083 0.000 3.032 5 V HA 0.006 4.126 4.120 0.000 0.000 0.307 5 V C 0.493 176.574 176.094 -0.022 0.000 1.097 5 V CA 0.316 62.677 62.300 0.101 0.000 1.191 5 V CB 0.801 32.674 31.823 0.083 0.000 0.964 5 V HN 0.888 nan 8.190 nan 0.000 0.494 6 K N 1.797 122.220 120.400 0.038 0.000 2.276 6 K HA 0.213 4.533 4.320 0.000 0.000 0.198 6 K C 0.091 176.698 176.600 0.011 0.000 1.052 6 K CA 0.862 57.151 56.287 0.004 0.000 0.984 6 K CB 0.109 32.625 32.500 0.027 0.000 0.836 6 K HN 1.054 nan 8.250 nan 0.000 0.490 7 D N -0.990 119.429 120.400 0.031 0.000 2.738 7 D HA -0.023 4.617 4.640 0.000 0.000 0.308 7 D C -0.005 176.321 176.300 0.043 0.000 1.311 7 D CA -0.592 53.425 54.000 0.029 0.000 0.799 7 D CB 1.227 42.043 40.800 0.028 0.000 1.332 7 D HN -0.195 nan 8.370 nan 0.000 0.441 8 K N 0.060 120.489 120.400 0.048 0.000 2.103 8 K HA -0.095 4.225 4.320 0.000 0.000 0.207 8 K C 1.941 178.573 176.600 0.054 0.000 1.048 8 K CA 1.967 58.291 56.287 0.063 0.000 0.930 8 K CB -0.415 32.124 32.500 0.066 0.000 0.716 8 K HN 0.425 nan 8.250 nan 0.000 0.444 9 A N 1.028 123.873 122.820 0.043 0.000 1.898 9 A HA -0.199 4.121 4.320 0.000 0.000 0.216 9 A C 1.916 179.522 177.584 0.037 0.000 1.181 9 A CA 2.014 54.072 52.037 0.036 0.000 0.620 9 A CB -0.769 18.249 19.000 0.030 0.000 0.819 9 A HN 0.551 nan 8.150 nan 0.000 0.442 10 D N -0.526 119.902 120.400 0.047 0.000 2.117 10 D HA -0.138 4.503 4.640 0.000 0.000 0.198 10 D C 1.775 178.105 176.300 0.051 0.000 0.982 10 D CA 1.277 55.313 54.000 0.059 0.000 0.828 10 D CB -0.240 40.621 40.800 0.102 0.000 0.967 10 D HN 0.244 nan 8.370 nan 0.000 0.464 11 L N 0.685 121.940 121.223 0.054 0.000 2.017 11 L HA -0.128 4.212 4.340 0.000 0.000 0.208 11 L C 1.447 178.335 176.870 0.030 0.000 1.073 11 L CA 1.989 56.852 54.840 0.039 0.000 0.745 11 L CB -0.835 41.248 42.059 0.039 0.000 0.894 11 L HN -0.086 nan 8.230 nan 0.000 0.432 12 D N -0.232 120.193 120.400 0.042 0.000 2.149 12 D HA -0.140 4.500 4.640 0.000 0.000 0.198 12 D C 2.142 178.452 176.300 0.016 0.000 0.990 12 D CA 1.433 55.456 54.000 0.038 0.000 0.839 12 D CB -0.637 40.187 40.800 0.040 0.000 0.948 12 D HN 0.536 nan 8.370 nan 0.000 0.460 13 G N 0.062 108.866 108.800 0.006 0.000 2.408 13 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 13 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 13 G C 1.682 176.559 174.900 -0.039 0.000 1.150 13 G CA 0.411 45.503 45.100 -0.013 0.000 0.776 13 G HN 0.162 nan 8.290 nan 0.000 0.542 14 Q N -0.059 119.711 119.800 -0.051 0.000 2.119 14 Q HA 0.118 4.458 4.340 0.000 0.000 0.201 14 Q C 2.595 178.562 176.000 -0.055 0.000 0.972 14 Q CA 0.826 56.573 55.803 -0.093 0.000 0.847 14 Q CB -0.298 28.378 28.738 -0.105 0.000 0.903 14 Q HN 0.531 nan 8.270 nan 0.000 0.433 15 L N -0.494 120.717 121.223 -0.020 0.000 2.005 15 L HA -0.168 4.172 4.340 0.000 0.000 0.207 15 L C 2.393 179.262 176.870 -0.001 0.000 1.072 15 L CA 1.737 56.577 54.840 -0.001 0.000 0.744 15 L CB -1.223 40.852 42.059 0.027 0.000 0.895 15 L HN 0.348 nan 8.230 nan 0.000 0.433 16 T N -2.453 112.101 114.554 -0.001 0.000 2.737 16 T HA -0.250 4.100 4.350 0.000 0.000 0.269 16 T C 1.864 176.558 174.700 -0.010 0.000 1.040 16 T CA 1.228 63.327 62.100 -0.001 0.000 1.142 16 T CB -0.253 68.615 68.868 -0.001 0.000 0.861 16 T HN 0.229 nan 8.240 nan 0.000 0.456 17 K N 1.238 121.623 120.400 -0.025 0.000 2.025 17 K HA 0.157 4.477 4.320 0.000 0.000 0.207 17 K C 2.827 179.411 176.600 -0.027 0.000 1.049 17 K CA 1.040 57.306 56.287 -0.035 0.000 0.933 17 K CB -0.583 31.879 32.500 -0.063 0.000 0.714 17 K HN 0.432 nan 8.250 nan 0.000 0.438 18 A N 1.325 124.129 122.820 -0.027 0.000 2.093 18 A HA -0.239 4.082 4.320 0.000 0.000 0.222 18 A C 1.240 178.824 177.584 -0.000 0.000 1.162 18 A CA 1.900 53.928 52.037 -0.015 0.000 0.655 18 A CB -0.555 18.440 19.000 -0.009 0.000 0.805 18 A HN 0.451 nan 8.150 nan 0.000 0.461 19 S N -3.344 112.356 115.700 0.001 0.000 4.064 19 S HA -0.231 4.239 4.470 0.000 0.000 0.625 19 S C 1.324 175.933 174.600 0.015 0.000 2.010 19 S CA 2.045 60.249 58.200 0.007 0.000 4.186 19 S CB -1.720 61.483 63.200 0.005 0.000 0.211 19 S HN 1.758 nan 8.310 nan 0.000 0.605 20 G N 2.050 110.860 108.800 0.017 0.000 3.042 20 G HA2 0.277 4.237 3.960 0.000 0.000 0.212 20 G HA3 0.277 4.237 3.960 0.000 0.000 0.212 20 G C 0.363 175.280 174.900 0.028 0.000 1.166 20 G CA 0.169 45.282 45.100 0.023 0.000 0.767 20 G HN 0.615 nan 8.290 nan 0.000 0.546 21 K N -0.174 120.243 120.400 0.028 0.000 2.180 21 K HA 0.250 4.570 4.320 0.000 0.000 0.251 21 K C -0.548 176.078 176.600 0.043 0.000 1.014 21 K CA -0.716 55.592 56.287 0.035 0.000 0.913 21 K CB 1.329 33.848 32.500 0.032 0.000 1.008 21 K HN 0.094 nan 8.250 nan 0.000 0.490 22 L N 1.844 123.098 121.223 0.052 0.000 2.319 22 L HA 0.144 4.484 4.340 0.000 0.000 0.280 22 L C -0.933 175.978 176.870 0.068 0.000 1.099 22 L CA -0.037 54.846 54.840 0.071 0.000 0.828 22 L CB 1.064 43.167 42.059 0.073 0.000 1.150 22 L HN 0.195 nan 8.230 nan 0.000 0.442 23 V N 6.233 126.188 119.914 0.069 0.000 2.394 23 V HA 0.404 4.524 4.120 0.000 0.000 0.282 23 V C -0.287 175.804 176.094 -0.005 0.000 1.031 23 V CA -0.646 61.669 62.300 0.026 0.000 0.881 23 V CB 1.663 33.493 31.823 0.011 0.000 0.982 23 V HN 0.537 nan 8.190 nan 0.000 0.451 24 V N 6.795 126.668 119.914 -0.069 0.000 2.334 24 V HA 0.400 4.520 4.120 0.000 0.000 0.281 24 V C -0.065 175.883 176.094 -0.243 0.000 1.016 24 V CA -0.447 61.711 62.300 -0.237 0.000 0.832 24 V CB 1.384 33.110 31.823 -0.161 0.000 0.999 24 V HN 0.617 nan 8.190 nan 0.000 0.439 25 L N 4.257 125.282 121.223 -0.330 0.000 2.260 25 L HA 0.453 4.793 4.340 0.000 0.000 0.289 25 L C -0.150 176.473 176.870 -0.411 0.000 1.057 25 L CA -0.219 54.376 54.840 -0.408 0.000 0.811 25 L CB 1.142 42.904 42.059 -0.495 0.000 1.184 25 L HN 0.588 nan 8.230 nan 0.000 0.429 26 D N 4.025 124.191 120.400 -0.390 0.000 2.454 26 D HA 0.234 4.874 4.640 0.000 0.000 0.225 26 D C -0.789 175.276 176.300 -0.392 0.000 1.081 26 D CA -0.320 53.492 54.000 -0.313 0.000 0.864 26 D CB 0.413 41.176 40.800 -0.062 0.000 1.040 26 D HN 0.035 nan 8.370 nan 0.000 0.517 27 F N 4.988 124.750 119.950 -0.314 0.000 2.444 27 F HA 0.322 4.849 4.527 0.000 0.000 0.360 27 F C 0.255 175.917 175.800 -0.230 0.000 1.106 27 F CA -0.574 57.265 58.000 -0.268 0.000 1.170 27 F CB 0.182 39.007 39.000 -0.292 0.000 1.113 27 F HN 0.221 nan 8.300 nan 0.000 0.521 28 F N 1.433 121.264 119.950 -0.199 0.000 2.675 28 F HA 0.966 5.493 4.527 0.000 0.000 0.324 28 F C -1.365 174.242 175.800 -0.320 0.000 1.106 28 F CA -1.641 56.196 58.000 -0.272 0.000 0.970 28 F CB 1.353 40.198 39.000 -0.258 0.000 1.385 28 F HN 0.415 nan 8.300 nan 0.000 0.489 29 A N 0.378 122.926 122.820 -0.453 0.000 2.455 29 A HA 0.506 4.826 4.320 0.000 0.000 0.300 29 A C 0.357 177.681 177.584 -0.433 0.000 1.040 29 A CA -0.127 51.438 52.037 -0.787 0.000 0.697 29 A CB 0.936 18.963 19.000 -1.620 0.000 1.265 29 A HN 1.243 nan 8.150 nan 0.000 0.407 30 T N -1.165 113.260 114.554 -0.216 0.000 2.929 30 T HA -0.133 4.218 4.350 0.000 0.000 0.271 30 T C 1.202 175.899 174.700 -0.004 0.000 1.085 30 T CA 1.765 63.870 62.100 0.009 0.000 1.125 30 T CB -0.422 68.507 68.868 0.101 0.000 0.874 30 T HN 0.946 nan 8.240 nan 0.000 0.494 31 W N 0.626 121.961 121.300 0.058 0.000 3.197 31 W HA 0.420 5.080 4.660 0.000 0.000 0.274 31 W C 0.555 177.097 176.519 0.039 0.000 1.297 31 W CA -1.073 56.294 57.345 0.037 0.000 1.662 31 W CB -1.077 28.393 29.460 0.017 0.000 1.106 31 W HN 0.262 nan 8.180 nan 0.000 0.663 32 C N 3.805 122.935 119.300 -0.283 0.000 2.349 32 C HA 0.593 5.053 4.460 0.000 0.000 0.348 32 C C 2.111 177.078 174.990 -0.038 0.000 1.223 32 C CA 0.488 59.394 59.018 -0.188 0.000 1.746 32 C CB -0.022 27.393 27.740 -0.541 0.000 2.360 32 C HN 0.466 nan 8.230 nan 0.000 0.533 33 G N 6.591 115.424 108.800 0.055 0.000 2.480 33 G HA2 -0.113 3.847 3.960 0.000 0.000 0.216 33 G HA3 -0.113 3.847 3.960 0.000 0.000 0.216 33 G C -0.614 174.302 174.900 0.026 0.000 1.200 33 G CA 1.161 46.289 45.100 0.047 0.000 0.782 33 G HN 0.645 nan 8.290 nan 0.000 0.554 34 P HA -0.071 nan 4.420 nan 0.000 0.217 34 P C 1.884 179.200 177.300 0.027 0.000 1.148 34 P CA 1.135 64.260 63.100 0.041 0.000 0.828 34 P CB -0.141 31.591 31.700 0.053 0.000 0.783 35 C N -0.426 118.866 119.300 -0.014 0.000 2.432 35 C HA -0.119 4.341 4.460 0.000 0.000 0.277 35 C C 2.408 177.373 174.990 -0.041 0.000 1.249 35 C CA 0.923 59.922 59.018 -0.032 0.000 1.725 35 C CB -1.400 26.307 27.740 -0.055 0.000 2.028 35 C HN 0.303 nan 8.230 nan 0.000 0.477 36 K N 0.159 120.536 120.400 -0.040 0.000 2.217 36 K HA -0.055 4.265 4.320 0.000 0.000 0.202 36 K C 2.122 178.710 176.600 -0.020 0.000 1.051 36 K CA 0.845 57.103 56.287 -0.048 0.000 0.952 36 K CB -0.253 32.230 32.500 -0.029 0.000 0.736 36 K HN 0.504 nan 8.250 nan 0.000 0.453 37 M N 0.761 120.365 119.600 0.007 0.000 2.254 37 M HA -0.049 4.431 4.480 0.000 0.000 0.265 37 M C 1.897 178.217 176.300 0.033 0.000 1.066 37 M CA 1.365 56.678 55.300 0.022 0.000 1.123 37 M CB 0.152 32.773 32.600 0.035 0.000 1.388 37 M HN 0.159 nan 8.290 nan 0.000 0.425 38 I N -0.586 120.015 120.570 0.053 0.000 3.728 38 I HA -0.115 4.055 4.170 0.000 0.000 0.307 38 I C 2.085 178.235 176.117 0.054 0.000 1.276 38 I CA 0.239 61.587 61.300 0.081 0.000 1.285 38 I CB 0.086 38.190 38.000 0.173 0.000 1.038 38 I HN 0.239 nan 8.210 nan 0.000 0.445 39 S N 2.049 117.753 115.700 0.007 0.000 2.365 39 S HA -0.118 4.352 4.470 0.000 0.000 0.225 39 S C -0.300 174.284 174.600 -0.027 0.000 1.039 39 S CA 2.042 60.217 58.200 -0.041 0.000 1.033 39 S CB -0.986 62.150 63.200 -0.106 0.000 0.887 39 S HN 0.302 nan 8.310 nan 0.000 0.447 40 P HA -0.129 nan 4.420 nan 0.000 0.214 40 P C 1.427 178.728 177.300 0.002 0.000 1.163 40 P CA 1.488 64.582 63.100 -0.011 0.000 0.889 40 P CB -0.087 31.611 31.700 -0.004 0.000 0.790 41 K N -0.358 120.049 120.400 0.013 0.000 2.097 41 K HA -0.117 4.203 4.320 0.000 0.000 0.206 41 K C 1.954 178.566 176.600 0.018 0.000 1.049 41 K CA 1.155 57.454 56.287 0.020 0.000 0.933 41 K CB -1.313 31.201 32.500 0.023 0.000 0.717 41 K HN -0.047 nan 8.250 nan 0.000 0.442 42 L N 0.433 121.663 121.223 0.013 0.000 2.017 42 L HA -0.125 4.215 4.340 0.000 0.000 0.208 42 L C 2.068 178.946 176.870 0.013 0.000 1.073 42 L CA 1.516 56.361 54.840 0.009 0.000 0.745 42 L CB -0.835 41.243 42.059 0.032 0.000 0.894 42 L HN 0.118 nan 8.230 nan 0.000 0.432 43 V N 0.285 120.200 119.914 0.001 0.000 2.295 43 V HA -0.307 3.813 4.120 0.000 0.000 0.246 43 V C 2.652 178.759 176.094 0.021 0.000 1.049 43 V CA 1.952 64.253 62.300 0.001 0.000 1.024 43 V CB -0.511 31.303 31.823 -0.016 0.000 0.648 43 V HN 0.544 nan 8.190 nan 0.000 0.447 44 E N -0.011 120.203 120.200 0.023 0.000 2.086 44 E HA -0.278 4.072 4.350 0.000 0.000 0.200 44 E C 2.193 178.834 176.600 0.070 0.000 1.012 44 E CA 1.971 58.391 56.400 0.034 0.000 0.812 44 E CB -0.209 29.510 29.700 0.031 0.000 0.743 44 E HN 0.590 nan 8.360 nan 0.000 0.453 45 L N 0.906 122.189 121.223 0.100 0.000 2.093 45 L HA -0.165 4.175 4.340 0.000 0.000 0.208 45 L C 2.889 179.892 176.870 0.220 0.000 1.085 45 L CA 1.302 56.265 54.840 0.205 0.000 0.755 45 L CB -0.506 41.633 42.059 0.134 0.000 0.904 45 L HN 0.250 nan 8.230 nan 0.000 0.435 46 S N -1.302 114.468 115.700 0.116 0.000 2.383 46 S HA -0.184 4.286 4.470 0.000 0.000 0.229 46 S C 1.890 176.545 174.600 0.091 0.000 1.030 46 S CA 1.721 59.980 58.200 0.099 0.000 1.002 46 S CB -0.783 62.449 63.200 0.053 0.000 0.829 46 S HN 0.408 nan 8.310 nan 0.000 0.467 47 T N 1.711 116.302 114.554 0.062 0.000 2.809 47 T HA -0.015 4.335 4.350 0.000 0.000 0.260 47 T C 1.956 176.652 174.700 -0.007 0.000 1.039 47 T CA 1.206 63.321 62.100 0.024 0.000 1.141 47 T CB -0.465 68.407 68.868 0.006 0.000 0.869 47 T HN 0.553 nan 8.240 nan 0.000 0.437 48 Q N 0.044 119.835 119.800 -0.015 0.000 2.135 48 Q HA -0.061 4.279 4.340 0.000 0.000 0.204 48 Q C 0.474 176.244 176.000 -0.383 0.000 0.981 48 Q CA 1.393 57.081 55.803 -0.193 0.000 0.856 48 Q CB -0.090 28.541 28.738 -0.178 0.000 0.902 48 Q HN 0.542 nan 8.270 nan 0.000 0.425 49 F N -0.036 119.915 119.950 0.002 0.000 2.772 49 F HA 0.434 4.961 4.527 0.000 0.000 0.302 49 F C 0.343 176.147 175.800 0.007 0.000 1.136 49 F CA -0.505 57.498 58.000 0.006 0.000 1.322 49 F CB 0.275 39.283 39.000 0.012 0.000 0.967 49 F HN -0.005 nan 8.300 nan 0.000 0.513 50 A N 0.048 122.929 122.820 0.101 0.000 2.466 50 A HA 0.358 4.678 4.320 0.000 0.000 0.238 50 A C 0.950 178.569 177.584 0.058 0.000 1.074 50 A CA 0.453 52.531 52.037 0.069 0.000 0.774 50 A CB 0.088 19.106 19.000 0.031 0.000 1.015 50 A HN 0.567 nan 8.150 nan 0.000 0.498 51 D N -0.578 119.851 120.400 0.049 0.000 2.001 51 D HA -0.169 4.471 4.640 0.000 0.000 0.175 51 D C 0.699 177.032 176.300 0.055 0.000 1.313 51 D CA 2.215 56.239 54.000 0.039 0.000 1.259 51 D CB -1.245 39.571 40.800 0.026 0.000 1.284 51 D HN 0.769 nan 8.370 nan 0.000 0.549 52 N N -0.683 118.070 118.700 0.089 0.000 2.239 52 N HA 0.238 4.978 4.740 0.000 0.000 0.208 52 N C -0.460 175.104 175.510 0.092 0.000 1.200 52 N CA 0.201 53.309 53.050 0.097 0.000 0.895 52 N CB 2.109 40.680 38.487 0.140 0.000 1.085 52 N HN -0.050 nan 8.380 nan 0.000 0.500 53 V N 1.321 121.298 119.914 0.104 0.000 2.876 53 V HA 0.492 4.612 4.120 0.000 0.000 0.312 53 V C -0.679 175.450 176.094 0.059 0.000 1.085 53 V CA -0.820 61.527 62.300 0.078 0.000 0.945 53 V CB 2.604 34.476 31.823 0.082 0.000 1.017 53 V HN -0.300 nan 8.190 nan 0.000 0.428 54 V N 3.524 123.459 119.914 0.035 0.000 2.447 54 V HA 0.386 4.506 4.120 0.000 0.000 0.292 54 V C -0.392 175.704 176.094 0.003 0.000 1.021 54 V CA -0.543 61.767 62.300 0.016 0.000 0.850 54 V CB 1.854 33.674 31.823 -0.004 0.000 1.005 54 V HN 0.624 nan 8.190 nan 0.000 0.426 55 V N 6.883 126.803 119.914 0.010 0.000 2.406 55 V HA 0.458 4.578 4.120 0.000 0.000 0.272 55 V C -0.097 175.996 176.094 -0.001 0.000 1.043 55 V CA -0.276 62.020 62.300 -0.007 0.000 0.915 55 V CB 1.345 33.171 31.823 0.006 0.000 0.988 55 V HN 0.620 nan 8.190 nan 0.000 0.466 56 L N 5.475 126.672 121.223 -0.043 0.000 2.349 56 L HA 0.553 4.893 4.340 0.000 0.000 0.278 56 L C 0.044 176.850 176.870 -0.106 0.000 0.996 56 L CA -0.562 54.264 54.840 -0.022 0.000 0.825 56 L CB 1.813 43.845 42.059 -0.046 0.000 1.243 56 L HN 0.507 nan 8.230 nan 0.000 0.412 57 K N 2.326 122.696 120.400 -0.051 0.000 2.205 57 K HA 0.585 4.905 4.320 0.000 0.000 0.279 57 K C -1.065 175.504 176.600 -0.052 0.000 1.027 57 K CA -0.491 55.782 56.287 -0.023 0.000 0.932 57 K CB 1.936 34.454 32.500 0.030 0.000 1.032 57 K HN 0.272 nan 8.250 nan 0.000 0.466 58 V N 3.403 123.211 119.914 -0.177 0.000 2.443 58 V HA 0.057 4.178 4.120 0.000 0.000 0.293 58 V C -0.508 175.306 176.094 -0.467 0.000 1.021 58 V CA -0.953 61.145 62.300 -0.337 0.000 0.848 58 V CB 1.529 32.956 31.823 -0.660 0.000 0.998 58 V HN 0.745 nan 8.190 nan 0.000 0.424 59 D N 3.865 123.934 120.400 -0.551 0.000 2.352 59 D HA 0.108 4.748 4.640 0.000 0.000 0.245 59 D C 1.289 177.334 176.300 -0.425 0.000 1.224 59 D CA -0.112 53.344 54.000 -0.906 0.000 0.879 59 D CB 2.009 42.415 40.800 -0.655 0.000 1.057 59 D HN 0.469 nan 8.370 nan 0.000 0.491 60 V N 1.783 121.484 119.914 -0.356 0.000 2.568 60 V HA -0.190 3.930 4.120 0.000 0.000 0.253 60 V C 1.274 177.334 176.094 -0.056 0.000 1.072 60 V CA 1.390 63.624 62.300 -0.111 0.000 1.084 60 V CB -0.227 31.564 31.823 -0.053 0.000 0.676 60 V HN 0.349 nan 8.190 nan 0.000 0.469 61 D N 0.410 120.763 120.400 -0.079 0.000 2.234 61 D HA -0.059 4.581 4.640 0.000 0.000 0.205 61 D C 2.210 178.499 176.300 -0.018 0.000 0.962 61 D CA 1.478 55.488 54.000 0.017 0.000 0.855 61 D CB 0.088 40.943 40.800 0.091 0.000 0.951 61 D HN 0.687 nan 8.370 nan 0.000 0.500 62 E N -0.600 119.558 120.200 -0.070 0.000 2.216 62 E HA 0.042 4.392 4.350 0.000 0.000 0.192 62 E C 0.512 177.092 176.600 -0.034 0.000 0.973 62 E CA 0.348 56.717 56.400 -0.051 0.000 0.851 62 E CB 0.527 30.184 29.700 -0.072 0.000 0.804 62 E HN 0.104 nan 8.360 nan 0.000 0.477 63 C N 2.082 121.357 119.300 -0.041 0.000 2.987 63 C HA 0.244 4.705 4.460 0.000 0.000 0.262 63 C C 1.296 176.300 174.990 0.024 0.000 1.531 63 C CA -0.774 58.242 59.018 -0.005 0.000 1.571 63 C CB -0.842 26.893 27.740 -0.007 0.000 2.381 63 C HN 0.372 nan 8.230 nan 0.000 0.519 64 E N 1.858 122.069 120.200 0.018 0.000 2.171 64 E HA -0.257 4.093 4.350 0.000 0.000 0.197 64 E C 1.684 178.307 176.600 0.039 0.000 0.997 64 E CA 1.819 58.236 56.400 0.027 0.000 0.810 64 E CB 0.038 29.749 29.700 0.019 0.000 0.738 64 E HN 0.812 nan 8.360 nan 0.000 0.467 65 D N 0.893 121.318 120.400 0.042 0.000 2.178 65 D HA -0.164 4.476 4.640 0.000 0.000 0.202 65 D C 2.011 178.363 176.300 0.087 0.000 0.974 65 D CA 0.864 54.893 54.000 0.048 0.000 0.841 65 D CB -0.267 40.557 40.800 0.040 0.000 0.953 65 D HN 0.290 nan 8.370 nan 0.000 0.478 66 I N 1.356 122.002 120.570 0.128 0.000 2.406 66 I HA -0.130 4.040 4.170 0.000 0.000 0.249 66 I C 2.906 179.196 176.117 0.288 0.000 1.122 66 I CA 0.757 62.205 61.300 0.246 0.000 1.431 66 I CB -0.288 37.856 38.000 0.241 0.000 1.087 66 I HN -0.017 nan 8.210 nan 0.000 0.424 67 A N 0.947 123.871 122.820 0.174 0.000 1.883 67 A HA -0.284 4.036 4.320 0.000 0.000 0.217 67 A C 2.416 179.983 177.584 -0.029 0.000 1.186 67 A CA 2.105 54.160 52.037 0.030 0.000 0.624 67 A CB -0.667 18.344 19.000 0.018 0.000 0.822 67 A HN 0.458 nan 8.150 nan 0.000 0.444 68 M N -0.729 118.878 119.600 0.011 0.000 2.175 68 M HA -0.147 4.333 4.480 0.000 0.000 0.264 68 M C 2.088 178.375 176.300 -0.022 0.000 1.063 68 M CA 2.216 57.508 55.300 -0.014 0.000 1.119 68 M CB -0.214 32.383 32.600 -0.005 0.000 1.377 68 M HN 0.617 nan 8.290 nan 0.000 0.415 69 E N -0.409 119.802 120.200 0.018 0.000 2.118 69 E HA -0.241 4.109 4.350 0.000 0.000 0.195 69 E C 0.719 177.205 176.600 -0.190 0.000 0.992 69 E CA 1.498 57.867 56.400 -0.052 0.000 0.804 69 E CB -0.132 29.581 29.700 0.022 0.000 0.741 69 E HN 0.702 nan 8.360 nan 0.000 0.458 70 Y N 0.545 120.775 120.300 -0.117 0.000 2.493 70 Y HA 0.194 4.744 4.550 0.000 0.000 0.275 70 Y C 0.435 176.181 175.900 -0.257 0.000 1.183 70 Y CA 0.316 58.295 58.100 -0.202 0.000 1.258 70 Y CB -0.280 37.968 38.460 -0.354 0.000 1.108 70 Y HN 0.098 nan 8.280 nan 0.000 0.521 71 N N 0.990 119.627 118.700 -0.106 0.000 2.725 71 N HA -0.189 4.551 4.740 0.000 0.000 0.251 71 N C -0.782 174.645 175.510 -0.139 0.000 1.031 71 N CA -0.397 52.592 53.050 -0.101 0.000 0.720 71 N CB -0.540 37.901 38.487 -0.076 0.000 0.930 71 N HN 0.055 nan 8.380 nan 0.000 0.543 72 I N 0.798 121.239 120.570 -0.215 0.000 2.581 72 I HA 0.069 4.239 4.170 0.000 0.000 0.288 72 I C 1.645 177.687 176.117 -0.124 0.000 1.047 72 I CA 0.418 61.565 61.300 -0.254 0.000 1.374 72 I CB 1.558 39.305 38.000 -0.421 0.000 1.423 72 I HN 0.379 nan 8.210 nan 0.000 0.549 73 S N 2.566 118.215 115.700 -0.086 0.000 4.198 73 S HA 0.172 4.642 4.470 0.000 0.000 0.202 73 S C 0.534 175.134 174.600 0.000 0.000 1.124 73 S CA -0.317 57.868 58.200 -0.026 0.000 1.050 73 S CB 0.085 63.276 63.200 -0.014 0.000 1.401 73 S HN 0.484 nan 8.310 nan 0.000 0.589 74 S N 3.142 118.839 115.700 -0.005 0.000 2.584 74 S HA 0.670 5.140 4.470 0.000 0.000 0.273 74 S C -0.410 174.175 174.600 -0.025 0.000 1.311 74 S CA -0.224 57.985 58.200 0.014 0.000 1.034 74 S CB 0.482 63.700 63.200 0.030 0.000 0.939 74 S HN 0.406 nan 8.310 nan 0.000 0.513 75 M N 3.787 123.376 119.600 -0.018 0.000 2.393 75 M HA 0.451 4.931 4.480 0.000 0.000 0.316 75 M C -2.627 173.632 176.300 -0.069 0.000 1.087 75 M CA -2.589 52.658 55.300 -0.089 0.000 0.937 75 M CB 1.243 33.750 32.600 -0.155 0.000 1.668 75 M HN 0.352 nan 8.290 nan 0.000 0.438 76 P HA 0.408 nan 4.420 nan 0.000 0.282 76 P C -0.920 176.143 177.300 -0.394 0.000 1.259 76 P CA -0.223 62.706 63.100 -0.286 0.000 0.826 76 P CB 1.144 32.615 31.700 -0.382 0.000 1.064 77 T N 1.834 116.112 114.554 -0.461 0.000 2.824 77 T HA 0.511 4.861 4.350 0.000 0.000 0.282 77 T C -0.713 173.638 174.700 -0.582 0.000 0.993 77 T CA -0.032 61.826 62.100 -0.405 0.000 0.967 77 T CB 0.203 68.942 68.868 -0.215 0.000 0.960 77 T HN 0.109 nan 8.240 nan 0.000 0.441 78 F N 2.226 121.963 119.950 -0.355 0.000 2.411 78 F HA 0.574 5.101 4.527 0.000 0.000 0.352 78 F C 0.045 175.554 175.800 -0.486 0.000 1.123 78 F CA -0.975 56.702 58.000 -0.538 0.000 1.044 78 F CB 1.315 39.827 39.000 -0.812 0.000 1.135 78 F HN 0.161 nan 8.300 nan 0.000 0.461 79 V N 4.620 124.362 119.914 -0.288 0.000 2.417 79 V HA 0.415 4.535 4.120 0.000 0.000 0.291 79 V C -0.691 175.199 176.094 -0.339 0.000 1.024 79 V CA -0.915 61.319 62.300 -0.109 0.000 0.861 79 V CB 1.319 33.218 31.823 0.127 0.000 0.985 79 V HN 0.426 nan 8.190 nan 0.000 0.436 80 F N 5.441 125.457 119.950 0.111 0.000 2.444 80 F HA 0.736 5.263 4.527 0.000 0.000 0.342 80 F C -0.038 175.813 175.800 0.086 0.000 1.121 80 F CA -0.585 57.463 58.000 0.081 0.000 0.997 80 F CB 1.318 40.361 39.000 0.071 0.000 1.130 80 F HN 0.180 nan 8.300 nan 0.000 0.454 81 L N 2.953 124.293 121.223 0.196 0.000 2.354 81 L HA 0.694 5.034 4.340 0.000 0.000 0.264 81 L C -0.739 176.202 176.870 0.118 0.000 1.008 81 L CA -1.031 53.900 54.840 0.151 0.000 0.819 81 L CB 2.628 44.766 42.059 0.130 0.000 1.339 81 L HN 0.510 nan 8.230 nan 0.000 0.420 82 K N 1.777 122.234 120.400 0.096 0.000 2.588 82 K HA 0.301 4.621 4.320 0.000 0.000 0.250 82 K C -0.890 175.745 176.600 0.057 0.000 0.972 82 K CA -0.511 55.819 56.287 0.071 0.000 0.821 82 K CB 0.931 33.471 32.500 0.067 0.000 1.249 82 K HN 0.680 nan 8.250 nan 0.000 0.442 83 N N 2.523 121.251 118.700 0.047 0.000 2.754 83 N HA -0.187 4.553 4.740 0.000 0.000 0.248 83 N C 0.368 175.903 175.510 0.041 0.000 1.093 83 N CA 1.593 54.666 53.050 0.038 0.000 0.699 83 N CB -1.190 37.316 38.487 0.032 0.000 1.016 83 N HN 1.124 nan 8.380 nan 0.000 0.552 84 G N -2.446 106.384 108.800 0.050 0.000 2.148 84 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 84 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 84 G C -0.050 174.884 174.900 0.058 0.000 0.981 84 G CA 0.458 45.590 45.100 0.054 0.000 0.670 84 G HN 0.526 nan 8.290 nan 0.000 0.528 85 V N 0.110 120.062 119.914 0.064 0.000 2.555 85 V HA 0.527 4.648 4.120 0.000 0.000 0.302 85 V C 0.494 176.642 176.094 0.090 0.000 1.038 85 V CA -1.064 61.275 62.300 0.065 0.000 0.887 85 V CB 1.931 33.785 31.823 0.052 0.000 0.991 85 V HN 0.334 nan 8.190 nan 0.000 0.434 86 K N 2.695 123.153 120.400 0.096 0.000 2.312 86 K HA 0.367 4.687 4.320 0.000 0.000 0.287 86 K C 0.447 177.121 176.600 0.124 0.000 1.062 86 K CA -0.255 56.111 56.287 0.131 0.000 0.934 86 K CB 1.306 33.885 32.500 0.131 0.000 1.027 86 K HN 0.516 nan 8.250 nan 0.000 0.478 87 V N 3.267 123.274 119.914 0.154 0.000 2.379 87 V HA 0.026 4.146 4.120 0.000 0.000 0.243 87 V C 0.741 176.915 176.094 0.133 0.000 1.035 87 V CA 1.037 63.412 62.300 0.125 0.000 1.035 87 V CB -0.294 31.602 31.823 0.121 0.000 0.673 87 V HN 0.912 nan 8.190 nan 0.000 0.457 88 E N -1.229 119.107 120.200 0.227 0.000 2.439 88 E HA 0.450 4.800 4.350 0.000 0.000 0.279 88 E C -1.515 175.345 176.600 0.433 0.000 1.077 88 E CA -0.574 55.974 56.400 0.246 0.000 0.849 88 E CB 2.122 31.896 29.700 0.123 0.000 1.408 88 E HN 0.268 nan 8.360 nan 0.000 0.457 89 E N 1.223 121.665 120.200 0.403 0.000 2.380 89 E HA 0.492 4.843 4.350 0.000 0.000 0.281 89 E C -1.896 174.966 176.600 0.436 0.000 0.999 89 E CA -0.563 56.074 56.400 0.394 0.000 0.800 89 E CB 1.362 31.199 29.700 0.229 0.000 1.228 89 E HN 0.429 nan 8.360 nan 0.000 0.436 90 F N 0.468 120.598 119.950 0.300 0.000 2.719 90 F HA 0.845 5.372 4.527 0.000 0.000 0.309 90 F C -1.753 174.181 175.800 0.224 0.000 1.138 90 F CA -0.748 57.388 58.000 0.226 0.000 0.943 90 F CB 0.819 39.949 39.000 0.217 0.000 1.304 90 F HN 0.497 nan 8.300 nan 0.000 0.445 91 A N 1.266 124.294 122.820 0.345 0.000 2.330 91 A HA 0.984 5.304 4.320 0.000 0.000 0.329 91 A C 0.172 177.962 177.584 0.343 0.000 1.135 91 A CA -0.640 51.505 52.037 0.179 0.000 0.817 91 A CB 0.742 19.798 19.000 0.093 0.000 1.269 91 A HN 2.687 nan 8.150 nan 0.000 0.469 92 G N -1.333 107.600 108.800 0.220 0.000 2.697 92 G HA2 0.460 4.420 3.960 0.000 0.000 0.686 92 G HA3 0.460 4.420 3.960 0.000 0.000 0.686 92 G C -0.018 175.110 174.900 0.380 0.000 1.179 92 G CA -0.205 45.051 45.100 0.260 0.000 0.765 92 G HN 2.169 nan 8.290 nan 0.000 0.649 93 A N 1.251 124.237 122.820 0.277 0.000 3.037 93 A HA 0.509 4.829 4.320 0.000 0.000 0.272 93 A C 0.707 178.447 177.584 0.260 0.000 1.723 93 A CA 0.084 52.302 52.037 0.301 0.000 1.413 93 A CB -0.303 18.807 19.000 0.183 0.000 1.112 93 A HN 0.913 nan 8.150 nan 0.000 0.606 94 N N 1.814 120.719 118.700 0.341 0.000 2.699 94 N HA 0.382 5.122 4.740 0.000 0.000 0.232 94 N C 1.047 176.635 175.510 0.130 0.000 1.027 94 N CA 0.420 53.581 53.050 0.186 0.000 0.920 94 N CB 1.111 39.659 38.487 0.102 0.000 1.148 94 N HN 0.388 nan 8.380 nan 0.000 0.509 95 A N 4.297 127.165 122.820 0.080 0.000 1.892 95 A HA -0.190 4.130 4.320 0.000 0.000 0.218 95 A C 2.074 179.660 177.584 0.003 0.000 1.188 95 A CA 1.454 53.512 52.037 0.035 0.000 0.631 95 A CB -0.239 18.780 19.000 0.032 0.000 0.822 95 A HN 0.684 nan 8.150 nan 0.000 0.447 96 K N -1.131 119.262 120.400 -0.011 0.000 2.032 96 K HA -0.174 4.146 4.320 0.000 0.000 0.209 96 K C 2.444 178.995 176.600 -0.081 0.000 1.048 96 K CA 1.655 57.920 56.287 -0.038 0.000 0.927 96 K CB -0.201 32.274 32.500 -0.041 0.000 0.712 96 K HN 0.472 nan 8.250 nan 0.000 0.441 97 R N 0.929 121.350 120.500 -0.132 0.000 2.096 97 R HA -0.145 4.195 4.340 0.000 0.000 0.235 97 R C 2.347 178.545 176.300 -0.169 0.000 1.127 97 R CA 1.025 56.962 56.100 -0.271 0.000 0.968 97 R CB -0.244 29.706 30.300 -0.584 0.000 0.861 97 R HN 0.096 nan 8.270 nan 0.000 0.440 98 L N 1.517 122.759 121.223 0.032 0.000 1.989 98 L HA -0.189 4.151 4.340 0.000 0.000 0.211 98 L C 2.142 178.986 176.870 -0.044 0.000 1.071 98 L CA 2.188 57.101 54.840 0.122 0.000 0.749 98 L CB -0.701 41.307 42.059 -0.086 0.000 0.890 98 L HN 0.268 nan 8.230 nan 0.000 0.431 99 E N -1.016 119.140 120.200 -0.074 0.000 2.110 99 E HA -0.250 4.100 4.350 0.000 0.000 0.193 99 E C 1.752 178.261 176.600 -0.151 0.000 0.988 99 E CA 1.377 57.713 56.400 -0.106 0.000 0.804 99 E CB -0.047 29.635 29.700 -0.029 0.000 0.745 99 E HN 0.552 nan 8.360 nan 0.000 0.458 100 D N -0.077 120.243 120.400 -0.133 0.000 2.104 100 D HA -0.160 4.480 4.640 0.000 0.000 0.194 100 D C 2.038 178.216 176.300 -0.204 0.000 0.994 100 D CA 1.336 55.248 54.000 -0.146 0.000 0.830 100 D CB -0.277 40.435 40.800 -0.147 0.000 0.959 100 D HN 0.106 nan 8.370 nan 0.000 0.452 101 V N 1.080 120.829 119.914 -0.275 0.000 2.343 101 V HA -0.221 3.899 4.120 0.000 0.000 0.247 101 V C 2.532 178.394 176.094 -0.387 0.000 1.051 101 V CA 1.149 63.196 62.300 -0.421 0.000 1.036 101 V CB -0.379 30.937 31.823 -0.845 0.000 0.654 101 V HN 0.202 nan 8.190 nan 0.000 0.451 102 I N -0.415 119.949 120.570 -0.343 0.000 2.179 102 I HA -0.255 3.915 4.170 0.000 0.000 0.242 102 I C 2.579 178.464 176.117 -0.386 0.000 1.088 102 I CA 1.703 62.793 61.300 -0.351 0.000 1.357 102 I CB -0.387 37.324 38.000 -0.482 0.000 1.051 102 I HN 0.263 nan 8.210 nan 0.000 0.409 103 K N 0.756 120.947 120.400 -0.349 0.000 2.097 103 K HA -0.091 4.229 4.320 0.000 0.000 0.205 103 K C 2.164 178.706 176.600 -0.098 0.000 1.050 103 K CA 1.415 57.596 56.287 -0.177 0.000 0.938 103 K CB -0.216 32.252 32.500 -0.053 0.000 0.718 103 K HN 0.297 nan 8.250 nan 0.000 0.442 104 A N 1.304 124.051 122.820 -0.123 0.000 2.066 104 A HA -0.091 4.230 4.320 0.000 0.000 0.218 104 A C 1.049 178.586 177.584 -0.079 0.000 1.157 104 A CA 1.334 53.317 52.037 -0.091 0.000 0.670 104 A CB -0.175 18.761 19.000 -0.107 0.000 0.804 104 A HN 0.301 nan 8.150 nan 0.000 0.453 105 N N -1.481 117.159 118.700 -0.100 0.000 2.200 105 N HA 0.259 5.000 4.740 0.000 0.000 0.224 105 N C -0.009 175.481 175.510 -0.033 0.000 1.179 105 N CA -0.334 52.679 53.050 -0.061 0.000 0.877 105 N CB 0.597 39.042 38.487 -0.070 0.000 1.072 105 N HN 0.427 nan 8.380 nan 0.000 0.519 106 I N 0.000 120.545 120.570 -0.041 0.000 2.984 106 I HA 0.000 4.170 4.170 0.000 0.000 0.288 106 I CA 0.000 61.300 61.300 -0.001 0.000 1.566 106 I CB 0.000 38.014 38.000 0.024 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494