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 3ont_1_A DATA FIRST_RESID 8 DATA SEQUENCE YPKNCLLTVX DRYSAVVRNX EQVVXIPSLL RDVQLSGPXX SVQDGAPDLY DATA SEQUENCE TYFTXLKSIC VEVDHGLLPX XXXXXXXXXX XXXXXXXXXX XXXXXXXDRI DATA SEQUENCE SEELDLEAQF HLHFCSLHHI LTHLTRKAQE VTRKYQEXTG QV 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.902 175.900 0.004 0.000 1.272 8 Y CA 0.000 58.102 58.100 0.003 0.000 1.940 8 Y CB 0.000 38.462 38.460 0.004 0.000 1.050 9 P HA 0.073 nan 4.420 nan 0.000 0.268 9 P C 0.045 177.385 177.300 0.067 0.000 1.208 9 P CA -0.372 62.785 63.100 0.094 0.000 0.777 9 P CB 1.220 32.963 31.700 0.072 0.000 0.875 10 K N 0.544 120.972 120.400 0.047 0.000 2.283 10 K HA -0.108 4.212 4.320 -0.000 0.000 0.202 10 K C 1.364 177.977 176.600 0.023 0.000 1.048 10 K CA 1.401 57.708 56.287 0.034 0.000 0.948 10 K CB -0.579 31.939 32.500 0.029 0.000 0.742 10 K HN 0.402 nan 8.250 nan 0.000 0.458 11 N N 0.569 119.280 118.700 0.019 0.000 2.280 11 N HA 0.016 4.756 4.740 -0.000 0.000 0.192 11 N C -0.320 175.189 175.510 -0.001 0.000 1.109 11 N CA 0.010 53.066 53.050 0.010 0.000 0.855 11 N CB 0.351 38.844 38.487 0.011 0.000 0.974 11 N HN 0.435 nan 8.380 nan 0.000 0.482 12 C N -0.244 119.050 119.300 -0.009 0.000 2.534 12 C HA 0.237 4.697 4.460 -0.000 0.000 0.385 12 C C 2.226 177.182 174.990 -0.057 0.000 1.264 12 C CA -1.008 57.987 59.018 -0.038 0.000 2.342 12 C CB 0.064 27.768 27.740 -0.060 0.000 2.564 12 C HN 0.375 nan 8.230 nan 0.000 0.603 13 L N 1.977 123.161 121.223 -0.065 0.000 2.043 13 L HA -0.134 4.206 4.340 -0.000 0.000 0.212 13 L C 2.290 179.114 176.870 -0.076 0.000 1.075 13 L CA 1.931 56.737 54.840 -0.057 0.000 0.752 13 L CB -0.612 41.416 42.059 -0.051 0.000 0.891 13 L HN 0.924 nan 8.230 nan 0.000 0.432 14 L N -1.448 119.685 121.223 -0.150 0.000 2.093 14 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 14 L C 2.320 179.119 176.870 -0.118 0.000 1.085 14 L CA 1.774 56.506 54.840 -0.180 0.000 0.755 14 L CB -0.364 41.469 42.059 -0.377 0.000 0.904 14 L HN 0.321 nan 8.230 nan 0.000 0.435 15 T N -0.937 113.554 114.554 -0.104 0.000 2.737 15 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 15 T C 1.111 175.810 174.700 -0.002 0.000 1.038 15 T CA 0.509 62.591 62.100 -0.030 0.000 1.144 15 T CB -0.092 68.773 68.868 -0.004 0.000 0.866 15 T HN -0.012 nan 8.240 nan 0.000 0.434 19 R N -0.375 120.156 120.500 0.052 0.000 2.075 19 R HA -0.089 4.251 4.340 -0.000 0.000 0.232 19 R C 1.723 178.057 176.300 0.056 0.000 1.126 19 R CA 1.476 57.603 56.100 0.046 0.000 0.963 19 R CB -0.358 29.973 30.300 0.052 0.000 0.858 19 R HN 0.295 nan 8.270 nan 0.000 0.435 20 Y N 0.639 120.922 120.300 -0.028 0.000 2.145 20 Y HA -0.239 4.310 4.550 -0.000 0.000 0.286 20 Y C 2.656 178.524 175.900 -0.054 0.000 1.145 20 Y CA 2.094 60.167 58.100 -0.044 0.000 1.148 20 Y CB -0.600 37.824 38.460 -0.060 0.000 0.981 20 Y HN 0.004 nan 8.280 nan 0.000 0.507 21 S N -0.166 115.520 115.700 -0.023 0.000 2.383 21 S HA -0.205 4.265 4.470 -0.000 0.000 0.229 21 S C 2.178 176.692 174.600 -0.144 0.000 1.030 21 S CA 1.253 59.388 58.200 -0.109 0.000 1.002 21 S CB -0.779 62.417 63.200 -0.006 0.000 0.829 21 S HN 0.634 nan 8.310 nan 0.000 0.467 22 A N 0.490 123.254 122.820 -0.093 0.000 1.897 22 A HA 0.070 4.390 4.320 -0.000 0.000 0.215 22 A C 2.312 179.833 177.584 -0.106 0.000 1.181 22 A CA 1.482 53.474 52.037 -0.076 0.000 0.620 22 A CB -0.867 18.110 19.000 -0.037 0.000 0.821 22 A HN 0.434 nan 8.150 nan 0.000 0.443 23 V N -0.346 119.485 119.914 -0.139 0.000 2.358 23 V HA -0.197 3.923 4.120 -0.000 0.000 0.246 23 V C 2.558 178.534 176.094 -0.197 0.000 1.047 23 V CA 1.915 64.132 62.300 -0.140 0.000 1.035 23 V CB -0.530 31.222 31.823 -0.118 0.000 0.658 23 V HN 0.363 nan 8.190 nan 0.000 0.452 24 V N -0.293 119.410 119.914 -0.353 0.000 2.427 24 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 24 V C 2.545 178.518 176.094 -0.200 0.000 1.051 24 V CA 1.895 63.983 62.300 -0.353 0.000 1.048 24 V CB -0.731 30.744 31.823 -0.580 0.000 0.666 24 V HN 0.448 nan 8.190 nan 0.000 0.456 25 R N 0.285 120.687 120.500 -0.165 0.000 2.081 25 R HA -0.082 4.258 4.340 -0.000 0.000 0.235 25 R C 1.602 177.869 176.300 -0.056 0.000 1.131 25 R CA 0.864 56.907 56.100 -0.095 0.000 0.960 25 R CB -0.351 29.903 30.300 -0.077 0.000 0.856 25 R HN 0.605 nan 8.270 nan 0.000 0.436 29 Q N 0.890 120.715 119.800 0.042 0.000 2.079 29 Q HA -0.030 4.310 4.340 -0.000 0.000 0.200 29 Q C 2.305 178.325 176.000 0.035 0.000 0.974 29 Q CA 1.397 57.219 55.803 0.031 0.000 0.840 29 Q CB -0.022 28.724 28.738 0.013 0.000 0.898 29 Q HN 0.166 nan 8.270 nan 0.000 0.430 30 V N 0.578 120.514 119.914 0.037 0.000 2.379 30 V HA -0.096 4.024 4.120 -0.000 0.000 0.245 30 V C 1.588 177.695 176.094 0.022 0.000 1.044 30 V CA 0.735 63.051 62.300 0.027 0.000 1.036 30 V CB -0.199 31.638 31.823 0.024 0.000 0.664 30 V HN 0.012 nan 8.190 nan 0.000 0.453 34 P HA -0.103 nan 4.420 nan 0.000 0.223 34 P C 1.575 178.836 177.300 -0.065 0.000 1.151 34 P CA 1.142 64.182 63.100 -0.100 0.000 0.787 34 P CB 0.214 31.978 31.700 0.107 0.000 0.788 35 S N -0.586 115.054 115.700 -0.100 0.000 2.447 35 S HA -0.075 4.395 4.470 -0.000 0.000 0.233 35 S C 1.812 176.336 174.600 -0.126 0.000 1.006 35 S CA 0.717 58.808 58.200 -0.181 0.000 0.957 35 S CB -1.527 61.584 63.200 -0.149 0.000 0.773 35 S HN 0.116 nan 8.310 nan 0.000 0.507 36 L N 0.511 121.681 121.223 -0.089 0.000 2.265 36 L HA 0.020 4.360 4.340 -0.000 0.000 0.215 36 L C 2.176 179.011 176.870 -0.058 0.000 1.117 36 L CA 0.878 55.677 54.840 -0.068 0.000 0.782 36 L CB -0.656 41.367 42.059 -0.061 0.000 0.914 36 L HN 0.362 nan 8.230 nan 0.000 0.441 37 L N -0.921 120.267 121.223 -0.058 0.000 2.395 37 L HA -0.007 4.333 4.340 -0.000 0.000 0.218 37 L C 1.215 178.114 176.870 0.049 0.000 1.130 37 L CA 0.057 54.893 54.840 -0.006 0.000 0.826 37 L CB -0.339 41.710 42.059 -0.016 0.000 0.941 37 L HN 0.184 nan 8.230 nan 0.000 0.451 38 R N 1.289 121.785 120.500 -0.006 0.000 2.623 38 R HA -0.046 4.293 4.340 -0.000 0.000 0.271 38 R C 0.058 176.359 176.300 0.001 0.000 1.043 38 R CA 0.314 56.407 56.100 -0.012 0.000 1.083 38 R CB 0.166 30.398 30.300 -0.114 0.000 0.974 38 R HN 0.168 nan 8.270 nan 0.000 0.436 39 D N -0.736 119.677 120.400 0.021 0.000 3.077 39 D HA -0.138 4.502 4.640 -0.000 0.000 0.212 39 D C -0.538 175.770 176.300 0.013 0.000 1.125 39 D CA 0.878 54.885 54.000 0.012 0.000 0.970 39 D CB -1.153 39.644 40.800 -0.005 0.000 1.110 39 D HN 0.199 nan 8.370 nan 0.000 0.419 40 V N 1.574 121.501 119.914 0.022 0.000 2.383 40 V HA 0.156 4.276 4.120 -0.000 0.000 0.275 40 V C 0.754 176.859 176.094 0.018 0.000 1.036 40 V CA -0.533 61.776 62.300 0.015 0.000 0.889 40 V CB 1.742 33.572 31.823 0.013 0.000 0.985 40 V HN -0.042 nan 8.190 nan 0.000 0.459 41 Q N 3.134 122.937 119.800 0.005 0.000 2.364 41 Q HA 0.274 4.614 4.340 -0.000 0.000 0.267 41 Q C 0.973 176.961 176.000 -0.019 0.000 0.999 41 Q CA 0.106 55.909 55.803 -0.001 0.000 0.886 41 Q CB 1.145 29.881 28.738 -0.004 0.000 1.243 41 Q HN 0.639 nan 8.270 nan 0.000 0.415 42 L N 0.724 121.929 121.223 -0.030 0.000 2.072 42 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 42 L C 1.797 178.619 176.870 -0.080 0.000 1.079 42 L CA 0.866 55.657 54.840 -0.082 0.000 0.752 42 L CB -0.255 41.749 42.059 -0.093 0.000 0.906 42 L HN 0.536 nan 8.230 nan 0.000 0.436 43 S N 0.121 115.793 115.700 -0.048 0.000 2.488 43 S HA -0.050 4.420 4.470 -0.000 0.000 0.246 43 S C 1.142 175.721 174.600 -0.035 0.000 0.992 43 S CA 0.771 58.948 58.200 -0.037 0.000 0.963 43 S CB -0.619 62.568 63.200 -0.021 0.000 0.754 43 S HN 0.643 nan 8.310 nan 0.000 0.519 44 G N 2.909 111.687 108.800 -0.037 0.000 2.846 44 G HA2 0.000 3.960 3.960 -0.000 0.000 0.254 44 G HA3 0.000 3.960 3.960 -0.000 0.000 0.254 44 G C -1.616 173.274 174.900 -0.018 0.000 1.017 44 G CA -0.764 44.320 45.100 -0.027 0.000 1.188 44 G HN 0.312 nan 8.290 nan 0.000 0.518 49 V N 5.511 125.427 119.914 0.003 0.000 2.364 49 V HA 0.515 4.635 4.120 -0.000 0.000 0.272 49 V C 0.571 176.669 176.094 0.007 0.000 1.036 49 V CA -0.534 61.770 62.300 0.006 0.000 0.880 49 V CB 1.265 33.090 31.823 0.005 0.000 0.991 49 V HN 0.629 nan 8.190 nan 0.000 0.460 50 Q N 3.234 123.039 119.800 0.009 0.000 2.272 50 Q HA 0.274 4.613 4.340 -0.000 0.000 0.192 50 Q C -0.528 175.478 176.000 0.010 0.000 1.059 50 Q CA -0.593 55.215 55.803 0.008 0.000 1.084 50 Q CB 0.839 29.582 28.738 0.009 0.000 1.139 50 Q HN 0.584 nan 8.270 nan 0.000 0.593 51 D N -1.552 118.854 120.400 0.009 0.000 2.308 51 D HA 0.409 5.049 4.640 -0.000 0.000 0.251 51 D C 0.526 176.834 176.300 0.013 0.000 1.127 51 D CA 1.314 55.321 54.000 0.010 0.000 0.876 51 D CB 0.344 41.148 40.800 0.006 0.000 1.176 51 D HN 0.767 nan 8.370 nan 0.000 0.446 52 G N 2.151 110.962 108.800 0.019 0.000 2.238 52 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.217 52 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.217 52 G C 0.532 175.450 174.900 0.030 0.000 0.996 52 G CA 0.143 45.257 45.100 0.023 0.000 0.632 52 G HN 0.885 nan 8.290 nan 0.000 0.503 53 A N 0.841 123.679 122.820 0.030 0.000 2.327 53 A HA 0.692 5.012 4.320 -0.000 0.000 0.255 53 A C -1.543 176.072 177.584 0.050 0.000 1.099 53 A CA -0.490 51.568 52.037 0.035 0.000 0.801 53 A CB -0.265 18.752 19.000 0.028 0.000 1.062 53 A HN 0.195 nan 8.150 nan 0.000 0.496 54 P HA 0.173 nan 4.420 nan 0.000 0.264 54 P C -0.940 176.407 177.300 0.080 0.000 1.183 54 P CA 0.435 63.583 63.100 0.081 0.000 0.763 54 P CB 0.437 32.185 31.700 0.079 0.000 0.807 55 D N 1.597 122.063 120.400 0.111 0.000 2.758 55 D HA 0.155 4.795 4.640 -0.000 0.000 0.262 55 D C 0.721 177.109 176.300 0.145 0.000 1.113 55 D CA -0.668 53.394 54.000 0.103 0.000 1.114 55 D CB -0.170 40.689 40.800 0.098 0.000 1.363 55 D HN 0.022 nan 8.370 nan 0.000 0.617 56 L N -0.568 120.732 121.223 0.127 0.000 2.079 56 L HA -0.083 4.257 4.340 -0.000 0.000 0.210 56 L C 2.049 179.068 176.870 0.247 0.000 1.081 56 L CA 1.686 56.625 54.840 0.164 0.000 0.752 56 L CB -1.155 40.962 42.059 0.098 0.000 0.896 56 L HN 0.609 nan 8.230 nan 0.000 0.433 57 Y N -0.273 120.096 120.300 0.116 0.000 2.242 57 Y HA -0.235 4.315 4.550 -0.000 0.000 0.291 57 Y C 2.351 178.392 175.900 0.235 0.000 1.137 57 Y CA 2.159 60.350 58.100 0.151 0.000 1.181 57 Y CB -0.489 38.015 38.460 0.073 0.000 0.989 57 Y HN 0.208 nan 8.280 nan 0.000 0.527 58 T N -0.365 114.297 114.554 0.180 0.000 2.788 58 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 58 T C 1.420 176.162 174.700 0.069 0.000 1.044 58 T CA 1.744 63.898 62.100 0.090 0.000 1.139 58 T CB -0.724 68.233 68.868 0.148 0.000 0.867 58 T HN 0.505 nan 8.240 nan 0.000 0.454 59 Y N 1.050 121.366 120.300 0.027 0.000 2.153 59 Y HA -0.021 4.529 4.550 0.000 0.000 0.289 59 Y C 2.074 177.990 175.900 0.027 0.000 1.127 59 Y CA 0.589 58.707 58.100 0.030 0.000 1.131 59 Y CB -0.686 37.808 38.460 0.058 0.000 0.995 59 Y HN 0.195 nan 8.280 nan 0.000 0.505 60 F N 1.074 120.996 119.950 -0.047 0.000 2.063 60 F HA -0.236 4.291 4.527 0.000 0.000 0.298 60 F C 1.434 177.074 175.800 -0.266 0.000 1.109 60 F CA 1.933 59.840 58.000 -0.156 0.000 1.212 60 F CB -1.162 37.770 39.000 -0.114 0.000 0.973 60 F HN -0.071 nan 8.300 nan 0.000 0.480 64 K N 0.465 120.634 120.400 -0.386 0.000 2.097 64 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 64 K C 2.077 178.558 176.600 -0.199 0.000 1.049 64 K CA 1.843 57.926 56.287 -0.339 0.000 0.933 64 K CB -0.083 32.136 32.500 -0.468 0.000 0.717 64 K HN 0.193 nan 8.250 nan 0.000 0.442 65 S N 0.671 116.259 115.700 -0.188 0.000 2.387 65 S HA -0.032 4.438 4.470 -0.000 0.000 0.226 65 S C 1.873 176.432 174.600 -0.068 0.000 1.026 65 S CA 0.746 58.878 58.200 -0.113 0.000 0.972 65 S CB -0.113 63.021 63.200 -0.110 0.000 0.814 65 S HN 0.189 nan 8.310 nan 0.000 0.477 66 I N 0.791 121.292 120.570 -0.115 0.000 2.252 66 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 66 I C 2.708 178.777 176.117 -0.081 0.000 1.102 66 I CA 0.891 62.070 61.300 -0.201 0.000 1.385 66 I CB -0.517 37.213 38.000 -0.451 0.000 1.064 66 I HN 0.470 nan 8.210 nan 0.000 0.414 67 C N 0.563 119.898 119.300 0.058 0.000 2.413 67 C HA -0.124 4.335 4.460 -0.000 0.000 0.277 67 C C 2.883 177.905 174.990 0.053 0.000 1.265 67 C CA 0.859 59.943 59.018 0.111 0.000 1.752 67 C CB -0.719 26.989 27.740 -0.053 0.000 1.998 67 C HN 0.364 nan 8.230 nan 0.000 0.489 68 V N 0.413 120.347 119.914 0.034 0.000 2.490 68 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 68 V C 2.398 178.601 176.094 0.182 0.000 1.061 68 V CA 2.368 64.731 62.300 0.106 0.000 1.064 68 V CB -0.675 31.178 31.823 0.050 0.000 0.670 68 V HN 0.620 nan 8.190 nan 0.000 0.461 69 E N -0.494 119.768 120.200 0.103 0.000 2.112 69 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 69 E C 2.235 178.846 176.600 0.017 0.000 0.979 69 E CA 0.933 57.379 56.400 0.077 0.000 0.814 69 E CB -0.015 29.793 29.700 0.179 0.000 0.762 69 E HN 0.422 nan 8.360 nan 0.000 0.460 70 V N 1.955 121.904 119.914 0.058 0.000 2.407 70 V HA -0.235 3.884 4.120 -0.000 0.000 0.248 70 V C 1.423 177.537 176.094 0.034 0.000 1.055 70 V CA 1.829 64.160 62.300 0.053 0.000 1.049 70 V CB -0.312 31.569 31.823 0.097 0.000 0.662 70 V HN 0.212 nan 8.190 nan 0.000 0.455 71 D N -1.226 119.204 120.400 0.051 0.000 2.277 71 D HA -0.061 4.579 4.640 -0.000 0.000 0.208 71 D C 1.592 177.834 176.300 -0.096 0.000 0.962 71 D CA 0.835 54.824 54.000 -0.019 0.000 0.865 71 D CB -0.195 40.580 40.800 -0.042 0.000 0.939 71 D HN 0.552 nan 8.370 nan 0.000 0.510 72 H N -0.802 118.250 119.070 -0.031 0.000 2.538 72 H HA 0.313 4.869 4.556 -0.000 0.000 0.286 72 H C 1.453 176.758 175.328 -0.038 0.000 1.035 72 H CA 0.420 56.452 56.048 -0.026 0.000 1.169 72 H CB 0.187 29.939 29.762 -0.017 0.000 1.417 72 H HN 0.093 nan 8.280 nan 0.000 0.567 73 G N 0.847 109.657 108.800 0.016 0.000 2.180 73 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.263 73 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.263 73 G C 0.140 174.998 174.900 -0.068 0.000 0.989 73 G CA 0.233 45.324 45.100 -0.014 0.000 0.692 73 G HN 0.505 nan 8.290 nan 0.000 0.526 74 L N -2.282 118.838 121.223 -0.171 0.000 2.939 74 L HA -0.130 4.210 4.340 -0.000 0.000 0.705 74 L C 0.213 177.020 176.870 -0.105 0.000 1.098 74 L CA 0.201 54.738 54.840 -0.505 0.000 1.347 74 L CB -1.126 40.386 42.059 -0.913 0.000 1.956 74 L HN 0.368 nan 8.230 nan 0.000 0.922 75 L N 4.630 125.867 121.223 0.023 0.000 2.265 75 L HA 0.668 5.008 4.340 -0.000 0.000 0.289 75 L C -1.314 175.660 176.870 0.174 0.000 1.033 75 L CA -1.288 53.607 54.840 0.091 0.000 0.814 75 L CB 1.229 43.329 42.059 0.068 0.000 1.203 75 L HN 0.147 nan 8.230 nan 0.000 0.423 106 R N 1.522 122.026 120.500 0.006 0.000 4.263 106 R HA 0.320 4.660 4.340 -0.000 0.000 0.248 106 R C 0.995 177.302 176.300 0.012 0.000 1.796 106 R CA 0.063 56.169 56.100 0.012 0.000 1.518 106 R CB -0.522 29.786 30.300 0.014 0.000 1.342 106 R HN 0.381 nan 8.270 nan 0.000 0.706 107 I N -3.805 116.768 120.570 0.006 0.000 3.428 107 I HA 0.012 4.182 4.170 -0.000 0.000 0.286 107 I C 1.679 177.812 176.117 0.027 0.000 1.287 107 I CA 0.576 61.877 61.300 0.003 0.000 1.396 107 I CB 0.148 38.133 38.000 -0.024 0.000 1.062 107 I HN 0.051 nan 8.210 nan 0.000 0.471 108 S N 1.505 117.221 115.700 0.027 0.000 2.447 108 S HA -0.149 4.321 4.470 -0.000 0.000 0.233 108 S C 1.779 176.405 174.600 0.043 0.000 1.006 108 S CA 1.481 59.702 58.200 0.035 0.000 0.957 108 S CB -0.193 63.023 63.200 0.026 0.000 0.773 108 S HN 0.598 nan 8.310 nan 0.000 0.507 109 E N 0.388 120.613 120.200 0.042 0.000 2.107 109 E HA -0.087 4.263 4.350 -0.000 0.000 0.191 109 E C 1.958 178.601 176.600 0.071 0.000 0.982 109 E CA 0.901 57.331 56.400 0.050 0.000 0.809 109 E CB -0.075 29.650 29.700 0.042 0.000 0.756 109 E HN 0.393 nan 8.360 nan 0.000 0.459 110 E N 0.411 120.659 120.200 0.080 0.000 2.118 110 E HA -0.157 4.193 4.350 -0.000 0.000 0.195 110 E C 1.523 178.228 176.600 0.174 0.000 0.992 110 E CA 1.017 57.497 56.400 0.134 0.000 0.804 110 E CB 0.015 29.780 29.700 0.108 0.000 0.741 110 E HN 0.241 nan 8.360 nan 0.000 0.458 111 L N 0.091 121.394 121.223 0.132 0.000 2.446 111 L HA 0.026 4.366 4.340 -0.000 0.000 0.219 111 L C 1.170 178.084 176.870 0.073 0.000 1.116 111 L CA 0.288 55.197 54.840 0.115 0.000 0.844 111 L CB 0.021 42.141 42.059 0.102 0.000 0.970 111 L HN -0.022 nan 8.230 nan 0.000 0.457 112 D N 0.257 120.697 120.400 0.067 0.000 2.371 112 D HA -0.058 4.582 4.640 -0.000 0.000 0.221 112 D C 2.290 178.631 176.300 0.068 0.000 0.986 112 D CA 0.624 54.657 54.000 0.054 0.000 0.899 112 D CB 0.147 40.974 40.800 0.045 0.000 0.902 112 D HN 0.264 nan 8.370 nan 0.000 0.530 113 L N 0.484 121.757 121.223 0.082 0.000 2.079 113 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 113 L C 2.396 179.337 176.870 0.119 0.000 1.081 113 L CA 1.227 56.126 54.840 0.098 0.000 0.752 113 L CB -0.292 41.817 42.059 0.083 0.000 0.896 113 L HN 0.095 nan 8.230 nan 0.000 0.433 114 E N 0.276 120.522 120.200 0.077 0.000 2.077 114 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 114 E C 2.193 178.905 176.600 0.188 0.000 0.989 114 E CA 1.228 57.695 56.400 0.111 0.000 0.800 114 E CB 0.047 29.766 29.700 0.030 0.000 0.746 114 E HN 0.452 nan 8.360 nan 0.000 0.452 115 A N 0.722 123.603 122.820 0.101 0.000 1.898 115 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 115 A C 2.090 179.706 177.584 0.052 0.000 1.181 115 A CA 1.554 53.632 52.037 0.067 0.000 0.620 115 A CB -0.516 18.496 19.000 0.020 0.000 0.819 115 A HN 0.325 nan 8.150 nan 0.000 0.442 116 Q N -1.655 118.173 119.800 0.047 0.000 2.050 116 Q HA -0.178 4.162 4.340 -0.000 0.000 0.202 116 Q C 1.942 177.940 176.000 -0.003 0.000 0.980 116 Q CA 1.699 57.479 55.803 -0.038 0.000 0.840 116 Q CB -0.376 28.398 28.738 0.059 0.000 0.898 116 Q HN 0.734 nan 8.270 nan 0.000 0.424 117 F N 1.084 121.075 119.950 0.068 0.000 2.065 117 F HA -0.318 4.209 4.527 -0.000 0.000 0.298 117 F C 2.337 178.224 175.800 0.145 0.000 1.112 117 F CA 2.064 60.164 58.000 0.167 0.000 1.212 117 F CB -0.462 38.630 39.000 0.154 0.000 0.975 117 F HN 0.212 nan 8.300 nan 0.000 0.476 118 H N 0.022 119.083 119.070 -0.014 0.000 2.352 118 H HA -0.187 4.369 4.556 -0.000 0.000 0.299 118 H C 2.283 177.248 175.328 -0.606 0.000 1.097 118 H CA 1.919 57.711 56.048 -0.426 0.000 1.311 118 H CB -0.411 29.238 29.762 -0.190 0.000 1.377 118 H HN 0.442 nan 8.280 nan 0.000 0.504 119 L N 1.130 122.126 121.223 -0.378 0.000 1.989 119 L HA -0.224 4.116 4.340 -0.000 0.000 0.211 119 L C 2.459 179.066 176.870 -0.439 0.000 1.071 119 L CA 1.899 56.481 54.840 -0.430 0.000 0.749 119 L CB -1.147 40.680 42.059 -0.386 0.000 0.890 119 L HN 0.300 nan 8.230 nan 0.000 0.431 120 H N -0.168 118.759 119.070 -0.239 0.000 2.265 120 H HA -0.226 4.330 4.556 -0.000 0.000 0.295 120 H C 2.187 177.373 175.328 -0.235 0.000 1.084 120 H CA 2.287 58.219 56.048 -0.193 0.000 1.261 120 H CB -1.244 28.445 29.762 -0.122 0.000 1.360 120 H HN 0.635 nan 8.280 nan 0.000 0.487 121 F N 0.633 120.390 119.950 -0.322 0.000 2.216 121 F HA -0.108 4.419 4.527 -0.000 0.000 0.300 121 F C 2.412 178.074 175.800 -0.229 0.000 1.085 121 F CA 0.371 58.161 58.000 -0.349 0.000 1.326 121 F CB -1.283 37.356 39.000 -0.602 0.000 1.027 121 F HN 0.031 nan 8.300 nan 0.000 0.497 122 C N 1.150 119.998 119.300 -0.753 0.000 2.440 122 C HA -0.116 4.344 4.460 -0.000 0.000 0.278 122 C C 3.127 178.036 174.990 -0.136 0.000 1.295 122 C CA 1.540 60.240 59.018 -0.529 0.000 1.738 122 C CB -1.430 25.842 27.740 -0.780 0.000 1.987 122 C HN 0.737 nan 8.230 nan 0.000 0.492 123 S N 0.690 116.318 115.700 -0.120 0.000 2.414 123 S HA 0.007 4.477 4.470 -0.000 0.000 0.227 123 S C 1.700 176.328 174.600 0.047 0.000 1.022 123 S CA 0.770 58.970 58.200 -0.000 0.000 0.958 123 S CB -0.536 62.649 63.200 -0.025 0.000 0.797 123 S HN 0.576 nan 8.310 nan 0.000 0.493 124 L N 1.491 122.742 121.223 0.047 0.000 1.990 124 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 124 L C 3.013 179.945 176.870 0.103 0.000 1.072 124 L CA 2.130 57.007 54.840 0.062 0.000 0.755 124 L CB -0.871 41.226 42.059 0.064 0.000 0.889 124 L HN 0.493 nan 8.230 nan 0.000 0.432 125 H N -0.678 118.429 119.070 0.061 0.000 2.352 125 H HA -0.262 4.294 4.556 -0.000 0.000 0.299 125 H C 2.204 177.603 175.328 0.119 0.000 1.097 125 H CA 2.307 58.405 56.048 0.083 0.000 1.311 125 H CB -0.104 29.712 29.762 0.090 0.000 1.377 125 H HN 0.499 nan 8.280 nan 0.000 0.504 126 H N -0.475 118.682 119.070 0.144 0.000 2.395 126 H HA -0.037 4.519 4.556 -0.000 0.000 0.299 126 H C 2.541 177.902 175.328 0.054 0.000 1.070 126 H CA 0.860 56.966 56.048 0.096 0.000 1.356 126 H CB 0.268 30.053 29.762 0.038 0.000 1.401 126 H HN 0.262 nan 8.280 nan 0.000 0.524 127 I N 0.765 121.366 120.570 0.053 0.000 2.142 127 I HA -0.312 3.858 4.170 -0.000 0.000 0.240 127 I C 2.333 178.479 176.117 0.049 0.000 1.078 127 I CA 1.037 62.335 61.300 -0.003 0.000 1.343 127 I CB -0.162 37.826 38.000 -0.021 0.000 1.046 127 I HN 0.286 nan 8.210 nan 0.000 0.405 128 L N -0.273 120.960 121.223 0.016 0.000 2.079 128 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 128 L C 2.584 179.441 176.870 -0.022 0.000 1.081 128 L CA 1.439 56.269 54.840 -0.018 0.000 0.752 128 L CB -1.010 41.017 42.059 -0.053 0.000 0.896 128 L HN 0.289 nan 8.230 nan 0.000 0.433 129 T N -1.946 112.600 114.554 -0.013 0.000 2.737 129 T HA -0.234 4.116 4.350 -0.000 0.000 0.265 129 T C 1.833 176.584 174.700 0.085 0.000 1.038 129 T CA 1.610 63.717 62.100 0.011 0.000 1.144 129 T CB -0.222 68.670 68.868 0.040 0.000 0.866 129 T HN 0.425 nan 8.240 nan 0.000 0.434 130 H N 1.058 120.157 119.070 0.049 0.000 2.290 130 H HA 0.049 4.605 4.556 0.000 0.000 0.298 130 H C 2.034 177.361 175.328 -0.003 0.000 1.087 130 H CA 1.540 57.605 56.048 0.028 0.000 1.291 130 H CB -0.568 29.183 29.762 -0.019 0.000 1.369 130 H HN 0.244 nan 8.280 nan 0.000 0.492 131 L N -0.559 120.619 121.223 -0.074 0.000 2.141 131 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 131 L C 2.449 179.255 176.870 -0.107 0.000 1.094 131 L CA 1.493 56.257 54.840 -0.126 0.000 0.763 131 L CB -0.579 41.459 42.059 -0.036 0.000 0.908 131 L HN 0.375 nan 8.230 nan 0.000 0.437 132 T N -0.806 113.706 114.554 -0.069 0.000 2.684 132 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 132 T C 2.085 176.746 174.700 -0.066 0.000 1.036 132 T CA 1.225 63.292 62.100 -0.056 0.000 1.148 132 T CB -0.207 68.637 68.868 -0.040 0.000 0.863 132 T HN 0.244 nan 8.240 nan 0.000 0.436 133 R N 0.956 121.407 120.500 -0.082 0.000 2.081 133 R HA -0.071 4.269 4.340 -0.000 0.000 0.235 133 R C 2.292 178.526 176.300 -0.111 0.000 1.131 133 R CA 1.157 57.209 56.100 -0.081 0.000 0.960 133 R CB -0.027 30.231 30.300 -0.071 0.000 0.856 133 R HN 0.340 nan 8.270 nan 0.000 0.436 134 K N -0.051 120.238 120.400 -0.185 0.000 2.031 134 K HA -0.038 4.282 4.320 -0.000 0.000 0.205 134 K C 2.124 178.669 176.600 -0.092 0.000 1.049 134 K CA 1.106 57.293 56.287 -0.166 0.000 0.939 134 K CB -0.296 32.056 32.500 -0.247 0.000 0.717 134 K HN 0.136 nan 8.250 nan 0.000 0.438 135 A N 2.180 124.951 122.820 -0.082 0.000 1.917 135 A HA -0.271 4.049 4.320 -0.000 0.000 0.219 135 A C 2.204 179.765 177.584 -0.039 0.000 1.182 135 A CA 1.737 53.742 52.037 -0.053 0.000 0.633 135 A CB -0.630 18.340 19.000 -0.049 0.000 0.819 135 A HN 0.402 nan 8.150 nan 0.000 0.448 136 Q N -0.874 118.902 119.800 -0.040 0.000 2.124 136 Q HA -0.207 4.132 4.340 -0.000 0.000 0.202 136 Q C 1.993 177.984 176.000 -0.015 0.000 0.977 136 Q CA 1.670 57.459 55.803 -0.024 0.000 0.850 136 Q CB -0.181 28.544 28.738 -0.022 0.000 0.901 136 Q HN 0.797 nan 8.270 nan 0.000 0.429 137 E N -0.197 119.989 120.200 -0.024 0.000 2.150 137 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 137 E C 2.021 178.623 176.600 0.002 0.000 0.985 137 E CA 0.973 57.366 56.400 -0.012 0.000 0.814 137 E CB 0.163 29.850 29.700 -0.023 0.000 0.752 137 E HN 0.114 nan 8.360 nan 0.000 0.466 138 V N 0.979 120.891 119.914 -0.003 0.000 2.343 138 V HA -0.250 3.869 4.120 -0.000 0.000 0.247 138 V C 2.233 178.352 176.094 0.042 0.000 1.051 138 V CA 2.091 64.400 62.300 0.016 0.000 1.036 138 V CB -0.681 31.141 31.823 -0.002 0.000 0.654 138 V HN 0.334 nan 8.190 nan 0.000 0.451 139 T N -0.299 114.268 114.554 0.021 0.000 2.708 139 T HA -0.237 4.113 4.350 -0.000 0.000 0.266 139 T C 2.113 176.858 174.700 0.075 0.000 1.037 139 T CA 1.809 63.930 62.100 0.034 0.000 1.146 139 T CB -0.279 68.592 68.868 0.005 0.000 0.865 139 T HN 0.243 nan 8.240 nan 0.000 0.435 140 R N 1.494 122.022 120.500 0.047 0.000 2.091 140 R HA -0.051 4.289 4.340 -0.000 0.000 0.238 140 R C 2.270 178.602 176.300 0.054 0.000 1.136 140 R CA 1.743 57.869 56.100 0.043 0.000 0.959 140 R CB -0.419 29.894 30.300 0.022 0.000 0.856 140 R HN 0.304 nan 8.270 nan 0.000 0.437 141 K N -1.192 119.242 120.400 0.058 0.000 2.026 141 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 141 K C 2.061 178.703 176.600 0.070 0.000 1.048 141 K CA 1.749 58.066 56.287 0.050 0.000 0.929 141 K CB -0.604 31.924 32.500 0.045 0.000 0.713 141 K HN 0.277 nan 8.250 nan 0.000 0.439 142 Y N 1.431 121.726 120.300 -0.009 0.000 2.165 142 Y HA -0.272 4.278 4.550 -0.000 0.000 0.286 142 Y C 2.076 177.972 175.900 -0.006 0.000 1.155 142 Y CA 2.075 60.171 58.100 -0.007 0.000 1.164 142 Y CB -0.062 38.394 38.460 -0.008 0.000 0.978 142 Y HN 0.245 nan 8.280 nan 0.000 0.513 143 Q N 0.387 120.283 119.800 0.159 0.000 2.096 143 Q HA -0.162 4.178 4.340 -0.000 0.000 0.204 143 Q C 0.847 176.830 176.000 -0.027 0.000 0.982 143 Q CA 1.314 57.158 55.803 0.069 0.000 0.850 143 Q CB -0.172 28.616 28.738 0.083 0.000 0.901 143 Q HN 0.557 nan 8.270 nan 0.000 0.422 147 G N 1.746 110.489 108.800 -0.096 0.000 2.321 147 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.287 147 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.287 147 G C 0.639 175.518 174.900 -0.035 0.000 1.018 147 G CA 0.983 46.050 45.100 -0.054 0.000 0.855 147 G HN 0.675 nan 8.290 nan 0.000 0.507 148 Q N -1.541 118.242 119.800 -0.030 0.000 2.311 148 Q HA 0.238 4.578 4.340 -0.000 0.000 0.203 148 Q C 1.328 177.327 176.000 -0.000 0.000 0.954 148 Q CA 1.325 57.125 55.803 -0.004 0.000 0.885 148 Q CB 0.312 29.061 28.738 0.019 0.000 0.963 148 Q HN 0.614 nan 8.270 nan 0.000 0.471 149 V N 0.000 119.911 119.914 -0.005 0.000 2.409 149 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 149 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 149 V CB 0.000 31.825 31.823 0.003 0.000 1.184 149 V HN 0.000 nan 8.190 nan 0.000 0.556