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 1xw9_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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.322 55.300 0.037 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 V N 2.274 122.200 119.914 0.020 0.000 2.174 2 V HA 0.292 4.412 4.120 -0.000 0.000 0.259 2 V C -0.998 175.100 176.094 0.006 0.000 1.261 2 V CA -0.379 61.917 62.300 -0.006 0.000 1.137 2 V CB -1.076 30.710 31.823 -0.062 0.000 1.290 2 V HN 0.399 nan 8.190 nan 0.000 0.486 3 Y N 2.919 123.177 120.300 -0.069 0.000 2.442 3 Y HA 0.318 4.867 4.550 -0.001 0.000 0.330 3 Y C 0.496 176.348 175.900 -0.079 0.000 1.129 3 Y CA -0.014 58.049 58.100 -0.062 0.000 1.365 3 Y CB 0.643 39.074 38.460 -0.048 0.000 1.233 3 Y HN 0.591 nan 8.280 nan 0.000 0.529 4 Q N 5.077 124.604 119.800 -0.455 0.000 2.241 4 Q HA 0.548 4.888 4.340 -0.000 0.000 0.254 4 Q C -1.429 174.377 176.000 -0.323 0.000 0.917 4 Q CA -0.853 54.792 55.803 -0.263 0.000 0.919 4 Q CB 1.210 29.840 28.738 -0.180 0.000 1.237 4 Q HN 0.667 nan 8.270 nan 0.000 0.434 5 V N 3.480 123.390 119.914 -0.007 0.000 2.644 5 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 5 V C -0.312 175.791 176.094 0.015 0.000 1.053 5 V CA -0.485 61.884 62.300 0.114 0.000 0.987 5 V CB 1.555 33.441 31.823 0.105 0.000 1.006 5 V HN 0.715 nan 8.190 nan 0.000 0.472 6 K N 3.436 123.865 120.400 0.048 0.000 2.376 6 K HA 0.525 4.845 4.320 -0.000 0.000 0.257 6 K C -0.679 175.943 176.600 0.035 0.000 0.939 6 K CA -0.172 56.125 56.287 0.017 0.000 0.809 6 K CB 1.079 33.586 32.500 0.011 0.000 1.121 6 K HN 0.957 nan 8.250 nan 0.000 0.425 7 D N 1.355 121.769 120.400 0.024 0.000 11.052 7 D HA -0.218 4.422 4.640 -0.000 0.000 0.365 7 D C 0.067 176.394 176.300 0.044 0.000 3.091 7 D CA 0.446 54.465 54.000 0.032 0.000 2.581 7 D CB 0.213 41.031 40.800 0.030 0.000 1.116 7 D HN 0.509 nan 8.370 nan 0.000 0.945 8 K N 0.979 121.409 120.400 0.050 0.000 2.032 8 K HA -0.151 4.169 4.320 -0.000 0.000 0.209 8 K C 2.339 178.970 176.600 0.051 0.000 1.048 8 K CA 1.990 58.315 56.287 0.063 0.000 0.927 8 K CB -0.969 31.570 32.500 0.065 0.000 0.712 8 K HN 0.635 nan 8.250 nan 0.000 0.441 9 A N 1.527 124.371 122.820 0.040 0.000 1.927 9 A HA -0.255 4.064 4.320 -0.000 0.000 0.220 9 A C 2.008 179.610 177.584 0.029 0.000 1.185 9 A CA 2.420 54.476 52.037 0.031 0.000 0.639 9 A CB -0.733 18.283 19.000 0.027 0.000 0.820 9 A HN 0.455 nan 8.150 nan 0.000 0.451 10 D N -0.861 119.563 120.400 0.040 0.000 2.117 10 D HA -0.110 4.529 4.640 -0.000 0.000 0.198 10 D C 1.802 178.116 176.300 0.023 0.000 0.982 10 D CA 1.195 55.222 54.000 0.046 0.000 0.828 10 D CB -0.276 40.586 40.800 0.104 0.000 0.967 10 D HN 0.253 nan 8.370 nan 0.000 0.464 11 L N 0.859 122.104 121.223 0.036 0.000 2.042 11 L HA -0.053 4.287 4.340 -0.000 0.000 0.210 11 L C -0.053 176.826 176.870 0.016 0.000 1.076 11 L CA 1.528 56.381 54.840 0.022 0.000 0.749 11 L CB -0.645 41.441 42.059 0.045 0.000 0.893 11 L HN -0.101 nan 8.230 nan 0.000 0.432 12 D N -0.778 119.639 120.400 0.028 0.000 2.339 12 D HA 0.432 5.072 4.640 -0.000 0.000 0.245 12 D C 1.252 177.550 176.300 -0.003 0.000 1.115 12 D CA 0.869 54.882 54.000 0.022 0.000 0.917 12 D CB 0.882 41.700 40.800 0.030 0.000 1.192 12 D HN 0.364 nan 8.370 nan 0.000 0.428 13 G N 1.436 110.231 108.800 -0.009 0.000 2.900 13 G HA2 -0.422 3.538 3.960 -0.000 0.000 0.223 13 G HA3 -0.422 3.538 3.960 -0.000 0.000 0.223 13 G C 1.252 176.122 174.900 -0.050 0.000 1.293 13 G CA 0.781 45.866 45.100 -0.025 0.000 0.792 13 G HN 0.509 nan 8.290 nan 0.000 0.527 14 Q N 0.729 120.485 119.800 -0.072 0.000 2.050 14 Q HA 0.219 4.559 4.340 -0.000 0.000 0.202 14 Q C 2.734 178.689 176.000 -0.076 0.000 0.980 14 Q CA 2.145 57.875 55.803 -0.123 0.000 0.840 14 Q CB -0.413 28.227 28.738 -0.163 0.000 0.898 14 Q HN 0.704 nan 8.270 nan 0.000 0.424 15 L N -0.605 120.596 121.223 -0.037 0.000 2.131 15 L HA -0.169 4.170 4.340 -0.000 0.000 0.210 15 L C 2.182 179.048 176.870 -0.007 0.000 1.092 15 L CA 1.507 56.341 54.840 -0.009 0.000 0.759 15 L CB -0.523 41.551 42.059 0.025 0.000 0.903 15 L HN 0.275 nan 8.230 nan 0.000 0.435 16 T N -1.158 113.389 114.554 -0.012 0.000 2.857 16 T HA -0.153 4.196 4.350 -0.000 0.000 0.266 16 T C 1.919 176.608 174.700 -0.018 0.000 1.048 16 T CA 0.937 63.031 62.100 -0.009 0.000 1.139 16 T CB -0.012 68.851 68.868 -0.009 0.000 0.874 16 T HN 0.029 nan 8.240 nan 0.000 0.455 17 K N 1.524 121.903 120.400 -0.035 0.000 2.147 17 K HA 0.139 4.459 4.320 -0.000 0.000 0.205 17 K C 1.521 178.101 176.600 -0.032 0.000 1.049 17 K CA 0.856 57.118 56.287 -0.042 0.000 0.936 17 K CB -0.125 32.331 32.500 -0.073 0.000 0.722 17 K HN 0.307 nan 8.250 nan 0.000 0.446 18 A N -0.740 122.063 122.820 -0.028 0.000 2.637 18 A HA 0.197 4.516 4.320 -0.000 0.000 0.293 18 A C 0.785 178.369 177.584 -0.001 0.000 1.216 18 A CA -0.195 51.833 52.037 -0.015 0.000 0.956 18 A CB 0.053 19.042 19.000 -0.019 0.000 1.174 18 A HN 0.056 nan 8.150 nan 0.000 0.525 19 S N -0.156 115.543 115.700 -0.000 0.000 2.776 19 S HA 0.030 4.500 4.470 -0.000 0.000 0.242 19 S C 1.495 176.102 174.600 0.012 0.000 0.977 19 S CA 1.173 59.378 58.200 0.008 0.000 0.985 19 S CB -0.237 62.967 63.200 0.007 0.000 0.782 19 S HN 0.809 nan 8.310 nan 0.000 0.542 20 G N -0.198 108.610 108.800 0.012 0.000 2.801 20 G HA2 0.222 4.182 3.960 -0.000 0.000 0.213 20 G HA3 0.222 4.182 3.960 -0.000 0.000 0.213 20 G C 0.117 175.029 174.900 0.020 0.000 1.052 20 G CA -0.327 44.782 45.100 0.015 0.000 0.868 20 G HN 0.334 nan 8.290 nan 0.000 0.589 21 K N 0.056 120.468 120.400 0.021 0.000 2.185 21 K HA 0.569 4.888 4.320 -0.000 0.000 0.240 21 K C -1.119 175.501 176.600 0.034 0.000 0.983 21 K CA -0.991 55.312 56.287 0.027 0.000 0.873 21 K CB 2.465 34.981 32.500 0.026 0.000 1.118 21 K HN 0.033 nan 8.250 nan 0.000 0.441 22 L N 1.862 123.108 121.223 0.040 0.000 2.455 22 L HA 0.110 4.450 4.340 -0.000 0.000 0.272 22 L C -1.016 175.887 176.870 0.055 0.000 1.174 22 L CA 0.220 55.095 54.840 0.058 0.000 0.869 22 L CB 0.689 42.781 42.059 0.056 0.000 1.130 22 L HN 0.261 nan 8.230 nan 0.000 0.474 23 V N 6.145 126.096 119.914 0.061 0.000 2.417 23 V HA 0.435 4.555 4.120 -0.000 0.000 0.291 23 V C -0.296 175.780 176.094 -0.030 0.000 1.024 23 V CA -0.723 61.587 62.300 0.017 0.000 0.861 23 V CB 1.691 33.519 31.823 0.009 0.000 0.985 23 V HN 0.541 nan 8.190 nan 0.000 0.436 24 V N 6.490 126.345 119.914 -0.098 0.000 2.347 24 V HA 0.457 4.577 4.120 -0.000 0.000 0.280 24 V C -0.166 175.788 176.094 -0.234 0.000 1.021 24 V CA -0.455 61.683 62.300 -0.271 0.000 0.847 24 V CB 1.436 33.142 31.823 -0.195 0.000 0.990 24 V HN 0.612 nan 8.190 nan 0.000 0.444 25 L N 4.160 125.203 121.223 -0.299 0.000 2.296 25 L HA 0.568 4.908 4.340 -0.000 0.000 0.286 25 L C -0.562 176.097 176.870 -0.352 0.000 1.023 25 L CA -0.378 54.263 54.840 -0.331 0.000 0.812 25 L CB 1.749 43.605 42.059 -0.338 0.000 1.223 25 L HN 0.580 nan 8.230 nan 0.000 0.421 26 D N 3.636 123.778 120.400 -0.430 0.000 2.460 26 D HA 0.275 4.915 4.640 -0.000 0.000 0.232 26 D C -0.868 175.153 176.300 -0.465 0.000 1.079 26 D CA -0.324 53.351 54.000 -0.542 0.000 0.864 26 D CB 0.528 41.078 40.800 -0.417 0.000 1.048 26 D HN 0.068 nan 8.370 nan 0.000 0.523 27 F N 4.966 124.683 119.950 -0.388 0.000 2.444 27 F HA 0.326 4.852 4.527 -0.000 0.000 0.360 27 F C 0.434 176.141 175.800 -0.156 0.000 1.106 27 F CA -0.471 57.397 58.000 -0.220 0.000 1.170 27 F CB 0.278 39.125 39.000 -0.255 0.000 1.113 27 F HN 0.252 nan 8.300 nan 0.000 0.521 28 F N 1.247 121.045 119.950 -0.253 0.000 2.790 28 F HA 0.977 5.504 4.527 -0.000 0.000 0.337 28 F C -1.278 174.304 175.800 -0.363 0.000 1.163 28 F CA -1.475 56.339 58.000 -0.310 0.000 0.997 28 F CB 1.392 40.213 39.000 -0.299 0.000 1.437 28 F HN 0.401 nan 8.300 nan 0.000 0.512 29 A N 0.200 122.585 122.820 -0.724 0.000 2.549 29 A HA 0.500 4.820 4.320 -0.000 0.000 0.297 29 A C 0.188 177.397 177.584 -0.626 0.000 1.061 29 A CA -0.125 51.292 52.037 -1.035 0.000 0.690 29 A CB 0.981 18.924 19.000 -1.761 0.000 1.287 29 A HN 1.160 nan 8.150 nan 0.000 0.402 30 T N -1.545 112.742 114.554 -0.446 0.000 3.035 30 T HA -0.091 4.258 4.350 -0.000 0.000 0.268 30 T C 1.090 175.793 174.700 0.004 0.000 1.109 30 T CA 1.603 63.648 62.100 -0.093 0.000 1.119 30 T CB -0.402 68.463 68.868 -0.005 0.000 0.900 30 T HN 0.940 nan 8.240 nan 0.000 0.503 31 W N 0.438 121.729 121.300 -0.014 0.000 3.290 31 W HA 0.468 5.127 4.660 -0.001 0.000 0.287 31 W C 0.321 176.847 176.519 0.012 0.000 1.288 31 W CA -1.264 56.080 57.345 -0.003 0.000 1.725 31 W CB -0.974 28.475 29.460 -0.018 0.000 1.103 31 W HN 0.234 nan 8.180 nan 0.000 0.670 32 C N 3.574 122.802 119.300 -0.119 0.000 2.303 32 C HA 0.616 5.076 4.460 -0.000 0.000 0.341 32 C C 2.039 177.039 174.990 0.016 0.000 1.244 32 C CA 0.505 59.471 59.018 -0.086 0.000 1.765 32 C CB 0.124 27.615 27.740 -0.415 0.000 2.379 32 C HN 0.465 nan 8.230 nan 0.000 0.530 33 G N 6.660 115.509 108.800 0.081 0.000 2.453 33 G HA2 -0.067 3.892 3.960 -0.000 0.000 0.215 33 G HA3 -0.067 3.892 3.960 -0.000 0.000 0.215 33 G C -0.178 174.755 174.900 0.056 0.000 1.201 33 G CA 1.133 46.275 45.100 0.071 0.000 0.784 33 G HN 0.711 nan 8.290 nan 0.000 0.545 34 P HA -0.103 nan 4.420 nan 0.000 0.216 34 P C 1.784 179.121 177.300 0.062 0.000 1.150 34 P CA 1.166 64.306 63.100 0.067 0.000 0.843 34 P CB -0.328 31.418 31.700 0.078 0.000 0.787 35 C N 0.520 119.839 119.300 0.030 0.000 2.398 35 C HA -0.129 4.330 4.460 -0.000 0.000 0.276 35 C C 2.718 177.719 174.990 0.019 0.000 1.222 35 C CA 1.268 60.295 59.018 0.015 0.000 1.746 35 C CB -1.508 26.233 27.740 0.001 0.000 2.039 35 C HN 0.314 nan 8.230 nan 0.000 0.470 36 K N 0.072 120.486 120.400 0.025 0.000 2.097 36 K HA -0.103 4.217 4.320 -0.000 0.000 0.205 36 K C 1.921 178.536 176.600 0.025 0.000 1.050 36 K CA 1.220 57.518 56.287 0.018 0.000 0.938 36 K CB -0.281 32.237 32.500 0.030 0.000 0.718 36 K HN 0.347 nan 8.250 nan 0.000 0.442 37 M N 0.833 120.458 119.600 0.041 0.000 2.296 37 M HA -0.039 4.440 4.480 -0.000 0.000 0.265 37 M C 1.759 178.090 176.300 0.053 0.000 1.064 37 M CA 1.360 56.688 55.300 0.045 0.000 1.109 37 M CB 0.139 32.771 32.600 0.054 0.000 1.396 37 M HN 0.164 nan 8.290 nan 0.000 0.430 38 I N -1.566 119.047 120.570 0.072 0.000 3.941 38 I HA -0.023 4.147 4.170 -0.000 0.000 0.321 38 I C 1.874 178.036 176.117 0.074 0.000 1.284 38 I CA 0.191 61.547 61.300 0.093 0.000 1.226 38 I CB -0.004 38.098 38.000 0.169 0.000 1.045 38 I HN 0.217 nan 8.210 nan 0.000 0.420 39 S N 1.943 117.664 115.700 0.034 0.000 2.402 39 S HA -0.082 4.388 4.470 -0.000 0.000 0.233 39 S C -0.479 174.115 174.600 -0.010 0.000 1.030 39 S CA 1.779 59.969 58.200 -0.017 0.000 1.003 39 S CB -0.794 62.363 63.200 -0.072 0.000 0.813 39 S HN 0.334 nan 8.310 nan 0.000 0.477 40 P HA -0.014 nan 4.420 nan 0.000 0.217 40 P C 1.328 178.635 177.300 0.012 0.000 1.151 40 P CA 1.005 64.106 63.100 0.003 0.000 0.828 40 P CB 0.038 31.743 31.700 0.008 0.000 0.788 41 K N -0.298 120.117 120.400 0.025 0.000 2.057 41 K HA -0.092 4.227 4.320 -0.000 0.000 0.206 41 K C 1.848 178.468 176.600 0.034 0.000 1.050 41 K CA 0.943 57.248 56.287 0.030 0.000 0.935 41 K CB -1.336 31.184 32.500 0.034 0.000 0.715 41 K HN -0.085 nan 8.250 nan 0.000 0.439 42 L N 0.222 121.467 121.223 0.036 0.000 1.990 42 L HA -0.174 4.165 4.340 -0.000 0.000 0.213 42 L C 1.994 178.885 176.870 0.034 0.000 1.072 42 L CA 1.689 56.554 54.840 0.041 0.000 0.755 42 L CB -0.790 41.307 42.059 0.063 0.000 0.889 42 L HN 0.045 nan 8.230 nan 0.000 0.432 43 V N -0.180 119.741 119.914 0.010 0.000 2.332 43 V HA -0.334 3.785 4.120 -0.000 0.000 0.248 43 V C 2.597 178.702 176.094 0.018 0.000 1.055 43 V CA 2.067 64.370 62.300 0.004 0.000 1.038 43 V CB -0.781 31.033 31.823 -0.014 0.000 0.651 43 V HN 0.632 nan 8.190 nan 0.000 0.450 44 E N 0.118 120.330 120.200 0.020 0.000 2.051 44 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 44 E C 2.204 178.825 176.600 0.035 0.000 0.991 44 E CA 1.466 57.876 56.400 0.016 0.000 0.799 44 E CB -0.126 29.582 29.700 0.014 0.000 0.748 44 E HN 0.595 nan 8.360 nan 0.000 0.449 45 L N 0.427 121.706 121.223 0.094 0.000 2.141 45 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 45 L C 2.785 179.810 176.870 0.259 0.000 1.094 45 L CA 0.871 55.848 54.840 0.229 0.000 0.763 45 L CB -0.445 41.782 42.059 0.280 0.000 0.908 45 L HN 0.165 nan 8.230 nan 0.000 0.437 46 S N -0.029 115.756 115.700 0.142 0.000 2.359 46 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 46 S C 2.079 176.733 174.600 0.089 0.000 1.035 46 S CA 2.241 60.510 58.200 0.115 0.000 1.018 46 S CB -0.283 62.951 63.200 0.057 0.000 0.876 46 S HN 0.621 nan 8.310 nan 0.000 0.448 47 T N -0.762 113.816 114.554 0.039 0.000 2.985 47 T HA 0.050 4.399 4.350 -0.000 0.000 0.266 47 T C 1.899 176.572 174.700 -0.045 0.000 1.076 47 T CA 1.033 63.135 62.100 0.003 0.000 1.135 47 T CB -0.405 68.457 68.868 -0.011 0.000 0.890 47 T HN 0.526 nan 8.240 nan 0.000 0.480 48 Q N 0.230 119.970 119.800 -0.101 0.000 2.119 48 Q HA 0.041 4.380 4.340 -0.000 0.000 0.201 48 Q C 0.438 176.173 176.000 -0.441 0.000 0.972 48 Q CA 1.027 56.640 55.803 -0.316 0.000 0.847 48 Q CB -0.083 28.371 28.738 -0.474 0.000 0.903 48 Q HN 0.666 nan 8.270 nan 0.000 0.433 49 F N 0.412 120.367 119.950 0.008 0.000 2.837 49 F HA 0.414 4.941 4.527 -0.000 0.000 0.298 49 F C 0.526 176.333 175.800 0.012 0.000 1.161 49 F CA -0.661 57.346 58.000 0.013 0.000 1.353 49 F CB 0.287 39.300 39.000 0.021 0.000 0.951 49 F HN 0.020 nan 8.300 nan 0.000 0.508 50 A N -0.074 122.809 122.820 0.106 0.000 2.366 50 A HA 0.343 4.663 4.320 -0.000 0.000 0.250 50 A C 1.049 178.677 177.584 0.073 0.000 1.099 50 A CA 0.347 52.429 52.037 0.076 0.000 0.794 50 A CB 0.107 19.127 19.000 0.033 0.000 1.056 50 A HN 0.550 nan 8.150 nan 0.000 0.499 51 D N -1.526 118.907 120.400 0.054 0.000 2.734 51 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 51 D C 0.401 176.734 176.300 0.056 0.000 1.459 51 D CA 2.482 56.509 54.000 0.046 0.000 1.925 51 D CB -1.045 39.779 40.800 0.039 0.000 1.370 51 D HN 0.827 nan 8.370 nan 0.000 0.511 52 N N 0.126 118.877 118.700 0.085 0.000 2.241 52 N HA 0.385 5.125 4.740 -0.000 0.000 0.238 52 N C -0.783 174.775 175.510 0.080 0.000 1.244 52 N CA -0.076 53.022 53.050 0.079 0.000 0.880 52 N CB 1.121 39.662 38.487 0.089 0.000 1.179 52 N HN 0.206 nan 8.380 nan 0.000 0.513 53 V N 0.083 120.050 119.914 0.088 0.000 2.851 53 V HA 0.493 4.612 4.120 -0.000 0.000 0.307 53 V C -1.057 175.071 176.094 0.056 0.000 1.129 53 V CA -0.911 61.432 62.300 0.072 0.000 0.932 53 V CB 2.495 34.376 31.823 0.096 0.000 1.024 53 V HN -0.092 nan 8.190 nan 0.000 0.426 54 V N 4.390 124.322 119.914 0.031 0.000 2.444 54 V HA 0.521 4.641 4.120 -0.000 0.000 0.294 54 V C -0.409 175.684 176.094 -0.002 0.000 1.022 54 V CA -0.637 61.669 62.300 0.011 0.000 0.850 54 V CB 1.929 33.746 31.823 -0.010 0.000 0.992 54 V HN 0.612 nan 8.190 nan 0.000 0.426 55 V N 6.407 126.323 119.914 0.004 0.000 2.370 55 V HA 0.507 4.626 4.120 -0.000 0.000 0.283 55 V C -0.467 175.613 176.094 -0.024 0.000 1.023 55 V CA -0.540 61.750 62.300 -0.016 0.000 0.857 55 V CB 1.410 33.235 31.823 0.003 0.000 0.985 55 V HN 0.519 nan 8.190 nan 0.000 0.443 56 L N 5.146 126.326 121.223 -0.071 0.000 2.346 56 L HA 0.582 4.922 4.340 -0.000 0.000 0.276 56 L C -0.011 176.760 176.870 -0.164 0.000 1.006 56 L CA -0.454 54.345 54.840 -0.068 0.000 0.817 56 L CB 1.697 43.702 42.059 -0.091 0.000 1.272 56 L HN 0.545 nan 8.230 nan 0.000 0.421 57 K N 1.228 121.543 120.400 -0.142 0.000 2.123 57 K HA 0.757 5.077 4.320 -0.000 0.000 0.259 57 K C -1.403 175.123 176.600 -0.122 0.000 0.960 57 K CA -0.606 55.556 56.287 -0.210 0.000 0.872 57 K CB 2.241 34.560 32.500 -0.301 0.000 1.079 57 K HN 0.363 nan 8.250 nan 0.000 0.440 58 V N 4.886 124.739 119.914 -0.102 0.000 2.509 58 V HA 0.143 4.263 4.120 -0.000 0.000 0.289 58 V C -1.346 174.658 176.094 -0.151 0.000 1.026 58 V CA -0.719 61.454 62.300 -0.212 0.000 0.872 58 V CB 1.391 32.786 31.823 -0.713 0.000 1.017 58 V HN 0.907 nan 8.190 nan 0.000 0.436 59 D N 6.225 126.440 120.400 -0.309 0.000 2.317 59 D HA 0.074 4.714 4.640 -0.000 0.000 0.252 59 D C 1.213 177.274 176.300 -0.399 0.000 1.174 59 D CA 0.106 53.569 54.000 -0.894 0.000 0.866 59 D CB 2.254 42.350 40.800 -1.172 0.000 1.127 59 D HN 0.610 nan 8.370 nan 0.000 0.467 60 V N 0.803 120.524 119.914 -0.321 0.000 2.867 60 V HA -0.174 3.946 4.120 -0.000 0.000 0.260 60 V C 1.209 177.269 176.094 -0.057 0.000 1.099 60 V CA 1.241 63.483 62.300 -0.098 0.000 1.122 60 V CB -0.444 31.355 31.823 -0.040 0.000 0.708 60 V HN 0.443 nan 8.190 nan 0.000 0.490 61 D N 0.503 120.838 120.400 -0.108 0.000 2.194 61 D HA -0.080 4.560 4.640 -0.000 0.000 0.204 61 D C 2.041 178.325 176.300 -0.027 0.000 0.964 61 D CA 1.537 55.529 54.000 -0.014 0.000 0.846 61 D CB 0.272 41.085 40.800 0.022 0.000 0.962 61 D HN 0.694 nan 8.370 nan 0.000 0.490 62 E N -0.816 119.343 120.200 -0.068 0.000 2.460 62 E HA 0.047 4.397 4.350 -0.000 0.000 0.200 62 E C -0.073 176.511 176.600 -0.026 0.000 1.011 62 E CA 0.048 56.422 56.400 -0.043 0.000 0.912 62 E CB 0.584 30.250 29.700 -0.057 0.000 0.953 62 E HN 0.019 nan 8.360 nan 0.000 0.494 63 C N 1.491 120.774 119.300 -0.027 0.000 3.163 63 C HA 0.283 4.742 4.460 -0.000 0.000 0.228 63 C C 1.015 176.028 174.990 0.037 0.000 1.593 63 C CA -0.748 58.273 59.018 0.005 0.000 1.489 63 C CB -0.532 27.204 27.740 -0.006 0.000 2.294 63 C HN 0.392 nan 8.230 nan 0.000 0.508 64 E N 1.645 121.865 120.200 0.034 0.000 2.204 64 E HA -0.221 4.128 4.350 -0.000 0.000 0.195 64 E C 1.609 178.247 176.600 0.063 0.000 0.990 64 E CA 1.655 58.084 56.400 0.048 0.000 0.821 64 E CB 0.113 29.835 29.700 0.036 0.000 0.750 64 E HN 0.777 nan 8.360 nan 0.000 0.477 65 D N 1.195 121.632 120.400 0.061 0.000 2.144 65 D HA -0.165 4.475 4.640 -0.000 0.000 0.200 65 D C 1.906 178.273 176.300 0.111 0.000 0.978 65 D CA 0.874 54.914 54.000 0.068 0.000 0.833 65 D CB -0.461 40.372 40.800 0.055 0.000 0.961 65 D HN 0.276 nan 8.370 nan 0.000 0.470 66 I N 0.894 121.553 120.570 0.149 0.000 2.439 66 I HA -0.110 4.060 4.170 -0.000 0.000 0.251 66 I C 2.668 179.001 176.117 0.361 0.000 1.139 66 I CA 0.854 62.313 61.300 0.266 0.000 1.438 66 I CB -0.290 37.845 38.000 0.225 0.000 1.085 66 I HN 0.015 nan 8.210 nan 0.000 0.427 67 A N 0.779 123.749 122.820 0.249 0.000 1.898 67 A HA -0.231 4.089 4.320 -0.000 0.000 0.216 67 A C 2.412 180.036 177.584 0.066 0.000 1.181 67 A CA 1.591 53.727 52.037 0.166 0.000 0.620 67 A CB -0.563 18.508 19.000 0.117 0.000 0.819 67 A HN 0.418 nan 8.150 nan 0.000 0.442 68 M N -0.587 119.058 119.600 0.075 0.000 2.175 68 M HA -0.158 4.321 4.480 -0.000 0.000 0.264 68 M C 2.091 178.408 176.300 0.029 0.000 1.063 68 M CA 2.199 57.521 55.300 0.036 0.000 1.119 68 M CB -0.204 32.416 32.600 0.032 0.000 1.377 68 M HN 0.637 nan 8.290 nan 0.000 0.415 69 E N -0.409 119.835 120.200 0.073 0.000 2.118 69 E HA -0.231 4.119 4.350 -0.000 0.000 0.195 69 E C 0.499 177.033 176.600 -0.109 0.000 0.992 69 E CA 1.431 57.831 56.400 0.001 0.000 0.804 69 E CB -0.072 29.660 29.700 0.054 0.000 0.741 69 E HN 0.678 nan 8.360 nan 0.000 0.458 70 Y N 0.867 121.110 120.300 -0.096 0.000 2.571 70 Y HA 0.232 4.782 4.550 0.000 0.000 0.275 70 Y C -0.092 175.660 175.900 -0.246 0.000 1.179 70 Y CA -0.279 57.704 58.100 -0.195 0.000 1.242 70 Y CB 0.091 38.328 38.460 -0.373 0.000 1.126 70 Y HN -0.014 nan 8.280 nan 0.000 0.524 71 N N 0.720 119.387 118.700 -0.056 0.000 2.699 71 N HA -0.217 4.523 4.740 -0.000 0.000 0.256 71 N C -0.732 174.712 175.510 -0.110 0.000 0.993 71 N CA 0.593 53.603 53.050 -0.067 0.000 0.759 71 N CB -1.099 37.358 38.487 -0.050 0.000 0.906 71 N HN 0.260 nan 8.380 nan 0.000 0.541 72 I N 0.683 121.150 120.570 -0.172 0.000 2.588 72 I HA -0.023 4.146 4.170 -0.000 0.000 0.283 72 I C 1.645 177.713 176.117 -0.083 0.000 1.119 72 I CA 0.605 61.782 61.300 -0.205 0.000 1.419 72 I CB 1.178 39.014 38.000 -0.274 0.000 1.394 72 I HN 0.346 nan 8.210 nan 0.000 0.562 73 S N 1.422 117.087 115.700 -0.058 0.000 2.661 73 S HA 0.272 4.742 4.470 -0.000 0.000 0.275 73 S C 0.372 174.981 174.600 0.015 0.000 1.075 73 S CA -0.122 58.074 58.200 -0.007 0.000 1.251 73 S CB 0.255 63.455 63.200 -0.001 0.000 1.167 73 S HN 0.546 nan 8.310 nan 0.000 0.648 74 S N 0.723 116.420 115.700 -0.005 0.000 2.599 74 S HA 0.854 5.324 4.470 -0.000 0.000 0.287 74 S C -1.489 173.099 174.600 -0.019 0.000 1.105 74 S CA -0.712 57.498 58.200 0.017 0.000 0.899 74 S CB 1.463 64.684 63.200 0.035 0.000 1.100 74 S HN 0.413 nan 8.310 nan 0.000 0.482 75 M N 3.599 123.192 119.600 -0.011 0.000 2.433 75 M HA 0.439 4.919 4.480 -0.000 0.000 0.290 75 M C -2.697 173.583 176.300 -0.032 0.000 1.173 75 M CA -1.798 53.462 55.300 -0.066 0.000 0.905 75 M CB 2.475 34.991 32.600 -0.140 0.000 1.692 75 M HN 0.484 nan 8.290 nan 0.000 0.462 76 P HA 0.298 nan 4.420 nan 0.000 0.276 76 P C -0.915 176.239 177.300 -0.243 0.000 1.261 76 P CA -0.122 62.852 63.100 -0.209 0.000 0.800 76 P CB 0.941 32.434 31.700 -0.344 0.000 1.066 77 T N 1.050 115.387 114.554 -0.363 0.000 2.841 77 T HA 0.502 4.852 4.350 -0.000 0.000 0.285 77 T C -0.824 173.593 174.700 -0.471 0.000 0.991 77 T CA -0.024 61.902 62.100 -0.290 0.000 0.966 77 T CB 0.219 68.968 68.868 -0.198 0.000 0.962 77 T HN 0.114 nan 8.240 nan 0.000 0.438 78 F N 2.296 122.034 119.950 -0.352 0.000 2.426 78 F HA 0.570 5.097 4.527 -0.000 0.000 0.348 78 F C 0.026 175.614 175.800 -0.354 0.000 1.124 78 F CA -0.880 56.845 58.000 -0.457 0.000 1.008 78 F CB 1.408 39.979 39.000 -0.715 0.000 1.139 78 F HN 0.176 nan 8.300 nan 0.000 0.452 79 V N 4.666 124.481 119.914 -0.165 0.000 2.417 79 V HA 0.379 4.499 4.120 -0.000 0.000 0.291 79 V C -0.648 175.312 176.094 -0.224 0.000 1.024 79 V CA -0.889 61.403 62.300 -0.013 0.000 0.861 79 V CB 1.273 33.175 31.823 0.132 0.000 0.985 79 V HN 0.406 nan 8.190 nan 0.000 0.436 80 F N 5.519 125.545 119.950 0.126 0.000 2.388 80 F HA 0.677 5.204 4.527 -0.001 0.000 0.358 80 F C -0.225 175.631 175.800 0.094 0.000 1.122 80 F CA -0.700 57.359 58.000 0.097 0.000 1.056 80 F CB 1.286 40.337 39.000 0.086 0.000 1.155 80 F HN 0.179 nan 8.300 nan 0.000 0.461 81 L N 3.231 124.568 121.223 0.191 0.000 2.333 81 L HA 0.662 5.002 4.340 -0.000 0.000 0.269 81 L C -0.667 176.273 176.870 0.117 0.000 1.010 81 L CA -1.339 53.592 54.840 0.151 0.000 0.818 81 L CB 2.060 44.197 42.059 0.130 0.000 1.306 81 L HN 0.556 nan 8.230 nan 0.000 0.430 82 K N 1.739 122.196 120.400 0.094 0.000 2.587 82 K HA 0.303 4.623 4.320 -0.000 0.000 0.256 82 K C -0.890 175.742 176.600 0.053 0.000 0.974 82 K CA -0.481 55.847 56.287 0.068 0.000 0.855 82 K CB 0.707 33.247 32.500 0.068 0.000 1.292 82 K HN 0.587 nan 8.250 nan 0.000 0.444 83 N N 2.709 121.434 118.700 0.042 0.000 2.716 83 N HA -0.224 4.516 4.740 -0.000 0.000 0.250 83 N C 0.450 175.981 175.510 0.035 0.000 1.033 83 N CA 1.776 54.845 53.050 0.033 0.000 0.727 83 N CB -1.068 37.436 38.487 0.027 0.000 0.950 83 N HN 1.134 nan 8.380 nan 0.000 0.541 84 G N -2.695 106.131 108.800 0.043 0.000 2.162 84 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.260 84 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.260 84 G C 0.003 174.932 174.900 0.048 0.000 0.976 84 G CA 0.443 45.569 45.100 0.044 0.000 0.655 84 G HN 0.483 nan 8.290 nan 0.000 0.533 85 V N 0.670 120.618 119.914 0.056 0.000 2.459 85 V HA 0.494 4.614 4.120 -0.000 0.000 0.295 85 V C 0.583 176.730 176.094 0.087 0.000 1.029 85 V CA -0.811 61.525 62.300 0.059 0.000 0.874 85 V CB 1.906 33.758 31.823 0.049 0.000 0.985 85 V HN 0.339 nan 8.190 nan 0.000 0.438 86 K N 3.714 124.169 120.400 0.093 0.000 2.262 86 K HA 0.234 4.554 4.320 -0.000 0.000 0.288 86 K C 0.945 177.619 176.600 0.123 0.000 1.090 86 K CA -0.188 56.178 56.287 0.131 0.000 0.918 86 K CB 1.194 33.768 32.500 0.124 0.000 1.139 86 K HN 0.674 nan 8.250 nan 0.000 0.462 87 V N 1.215 121.216 119.914 0.144 0.000 2.809 87 V HA 0.075 4.195 4.120 -0.000 0.000 0.256 87 V C 0.444 176.600 176.094 0.103 0.000 1.080 87 V CA 1.074 63.437 62.300 0.105 0.000 1.102 87 V CB -0.685 31.190 31.823 0.087 0.000 0.705 87 V HN 0.971 nan 8.190 nan 0.000 0.475 88 E N -0.450 119.861 120.200 0.184 0.000 2.377 88 E HA 0.315 4.665 4.350 -0.000 0.000 0.277 88 E C -1.668 175.158 176.600 0.377 0.000 1.190 88 E CA -0.075 56.439 56.400 0.191 0.000 0.917 88 E CB 0.917 30.653 29.700 0.061 0.000 1.296 88 E HN 0.711 nan 8.360 nan 0.000 0.417 89 E N 0.983 121.403 120.200 0.366 0.000 2.401 89 E HA 0.646 4.995 4.350 -0.000 0.000 0.280 89 E C -1.545 175.325 176.600 0.451 0.000 1.039 89 E CA -0.823 55.834 56.400 0.428 0.000 0.814 89 E CB 1.490 31.338 29.700 0.246 0.000 1.275 89 E HN 0.433 nan 8.360 nan 0.000 0.448 90 F N -0.670 119.456 119.950 0.293 0.000 2.741 90 F HA 0.872 5.399 4.527 -0.001 0.000 0.311 90 F C -1.788 174.157 175.800 0.242 0.000 1.149 90 F CA -0.644 57.485 58.000 0.215 0.000 0.930 90 F CB 0.890 39.999 39.000 0.182 0.000 1.312 90 F HN 0.750 nan 8.300 nan 0.000 0.450 91 A N 1.032 124.036 122.820 0.307 0.000 2.346 91 A HA 1.004 5.324 4.320 -0.000 0.000 0.313 91 A C 0.197 177.979 177.584 0.329 0.000 1.140 91 A CA -0.678 51.464 52.037 0.175 0.000 0.826 91 A CB 0.734 19.794 19.000 0.100 0.000 1.332 91 A HN 2.751 nan 8.150 nan 0.000 0.457 92 G N -1.799 107.139 108.800 0.231 0.000 2.663 92 G HA2 0.457 4.417 3.960 -0.000 0.000 0.686 92 G HA3 0.457 4.417 3.960 -0.000 0.000 0.686 92 G C 0.001 175.106 174.900 0.342 0.000 1.246 92 G CA -0.201 45.051 45.100 0.253 0.000 0.795 92 G HN 2.183 nan 8.290 nan 0.000 0.627 93 A N 0.863 123.838 122.820 0.258 0.000 3.126 93 A HA 0.539 4.859 4.320 -0.000 0.000 0.268 93 A C 0.632 178.349 177.584 0.222 0.000 1.605 93 A CA -0.021 52.176 52.037 0.267 0.000 1.305 93 A CB -0.282 18.824 19.000 0.177 0.000 1.160 93 A HN 0.862 nan 8.150 nan 0.000 0.609 94 N N 1.617 120.487 118.700 0.283 0.000 2.558 94 N HA 0.353 5.093 4.740 -0.000 0.000 0.233 94 N C 1.059 176.636 175.510 0.111 0.000 1.038 94 N CA 0.464 53.608 53.050 0.156 0.000 0.934 94 N CB 1.188 39.729 38.487 0.090 0.000 1.175 94 N HN 0.393 nan 8.380 nan 0.000 0.512 95 A N 3.779 126.641 122.820 0.069 0.000 1.940 95 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 95 A C 2.053 179.641 177.584 0.006 0.000 1.176 95 A CA 1.466 53.523 52.037 0.034 0.000 0.631 95 A CB -0.174 18.848 19.000 0.036 0.000 0.814 95 A HN 0.586 nan 8.150 nan 0.000 0.446 96 K N -0.401 119.993 120.400 -0.009 0.000 2.103 96 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 96 K C 2.035 178.588 176.600 -0.080 0.000 1.052 96 K CA 1.362 57.630 56.287 -0.033 0.000 0.945 96 K CB -0.236 32.244 32.500 -0.034 0.000 0.722 96 K HN 0.273 nan 8.250 nan 0.000 0.443 97 R N -0.114 120.303 120.500 -0.138 0.000 2.092 97 R HA 0.023 4.362 4.340 -0.000 0.000 0.231 97 R C 2.028 178.200 176.300 -0.213 0.000 1.119 97 R CA 0.960 56.882 56.100 -0.297 0.000 0.970 97 R CB -0.620 29.310 30.300 -0.616 0.000 0.864 97 R HN 0.239 nan 8.270 nan 0.000 0.440 98 L N 1.043 122.261 121.223 -0.007 0.000 2.042 98 L HA -0.155 4.184 4.340 -0.000 0.000 0.210 98 L C 1.969 178.844 176.870 0.008 0.000 1.076 98 L CA 1.987 56.891 54.840 0.105 0.000 0.749 98 L CB -0.554 41.446 42.059 -0.099 0.000 0.893 98 L HN 0.296 nan 8.230 nan 0.000 0.432 99 E N -1.073 119.116 120.200 -0.019 0.000 2.107 99 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 99 E C 1.673 178.230 176.600 -0.072 0.000 0.982 99 E CA 1.110 57.507 56.400 -0.005 0.000 0.809 99 E CB 0.024 29.759 29.700 0.058 0.000 0.756 99 E HN 0.532 nan 8.360 nan 0.000 0.459 100 D N 0.209 120.552 120.400 -0.096 0.000 2.103 100 D HA -0.175 4.465 4.640 -0.000 0.000 0.190 100 D C 2.074 178.260 176.300 -0.189 0.000 0.997 100 D CA 1.445 55.367 54.000 -0.129 0.000 0.833 100 D CB -0.425 40.283 40.800 -0.154 0.000 0.961 100 D HN 0.095 nan 8.370 nan 0.000 0.447 101 V N 1.326 121.081 119.914 -0.265 0.000 2.332 101 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 101 V C 2.534 178.414 176.094 -0.357 0.000 1.055 101 V CA 1.232 63.278 62.300 -0.424 0.000 1.038 101 V CB -0.421 30.892 31.823 -0.851 0.000 0.651 101 V HN 0.214 nan 8.190 nan 0.000 0.450 102 I N -0.595 119.820 120.570 -0.259 0.000 2.163 102 I HA -0.220 3.950 4.170 -0.000 0.000 0.240 102 I C 2.607 178.481 176.117 -0.405 0.000 1.081 102 I CA 1.614 62.734 61.300 -0.300 0.000 1.353 102 I CB -0.497 37.228 38.000 -0.458 0.000 1.054 102 I HN 0.250 nan 8.210 nan 0.000 0.407 103 K N 1.017 121.196 120.400 -0.369 0.000 2.057 103 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 103 K C 2.227 178.757 176.600 -0.116 0.000 1.049 103 K CA 1.580 57.749 56.287 -0.197 0.000 0.931 103 K CB -0.253 32.233 32.500 -0.025 0.000 0.714 103 K HN 0.300 nan 8.250 nan 0.000 0.440 104 A N 1.352 124.096 122.820 -0.127 0.000 2.015 104 A HA -0.123 4.196 4.320 -0.000 0.000 0.219 104 A C 1.161 178.687 177.584 -0.096 0.000 1.163 104 A CA 1.524 53.500 52.037 -0.101 0.000 0.646 104 A CB -0.241 18.689 19.000 -0.117 0.000 0.806 104 A HN 0.338 nan 8.150 nan 0.000 0.448 105 N N -1.281 117.346 118.700 -0.121 0.000 2.177 105 N HA 0.291 5.030 4.740 -0.000 0.000 0.218 105 N C 0.398 175.877 175.510 -0.052 0.000 1.182 105 N CA -0.255 52.747 53.050 -0.081 0.000 0.882 105 N CB 0.497 38.929 38.487 -0.092 0.000 1.052 105 N HN 0.595 nan 8.380 nan 0.000 0.519 106 I N 0.000 120.525 120.570 -0.075 0.000 2.984 106 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 106 I CA 0.000 61.270 61.300 -0.049 0.000 1.566 106 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494