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 3nbh_1_B DATA FIRST_RESID 17 DATA SEQUENCE LPRSPPLKVL AEQLRRDAEG GPGAWRLSRA AAGRGPLDLA AVWXQGRVVX DATA SEQUENCE ADRGEARLRD PSGDFSVRGL ERVPRGRPCL VPGKYVXVXG VVQACSPEPC DATA SEQUENCE LQAVKXTDLS DNPIHESXWE LEVEDLHRNI P 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 17 L HA 0.000 nan 4.340 nan 0.000 0.249 17 L C 0.000 176.882 176.870 0.019 0.000 1.165 17 L CA 0.000 54.846 54.840 0.011 0.000 0.813 17 L CB 0.000 42.065 42.059 0.010 0.000 0.961 18 P HA 0.089 nan 4.420 nan 0.000 0.267 18 P C 0.566 177.887 177.300 0.034 0.000 1.200 18 P CA -0.084 63.038 63.100 0.037 0.000 0.772 18 P CB 0.491 32.218 31.700 0.044 0.000 0.855 19 R N 0.164 120.686 120.500 0.037 0.000 2.297 19 R HA 0.101 4.441 4.340 0.000 0.000 0.197 19 R C 0.396 176.718 176.300 0.037 0.000 0.943 19 R CA 0.020 56.139 56.100 0.032 0.000 1.038 19 R CB -0.030 30.286 30.300 0.028 0.000 0.957 19 R HN 0.445 nan 8.270 nan 0.000 0.484 20 S N 1.403 117.131 115.700 0.048 0.000 2.549 20 S HA 0.550 5.020 4.470 0.000 0.000 0.297 20 S C -2.360 172.274 174.600 0.055 0.000 1.115 20 S CA -1.784 56.448 58.200 0.053 0.000 1.059 20 S CB 2.146 65.388 63.200 0.069 0.000 1.046 20 S HN 0.026 nan 8.310 nan 0.000 0.506 21 P HA 0.300 nan 4.420 nan 0.000 0.274 21 P C -2.692 174.663 177.300 0.091 0.000 1.246 21 P CA -1.752 61.387 63.100 0.066 0.000 0.795 21 P CB -0.486 31.252 31.700 0.064 0.000 1.006 22 P HA 0.113 nan 4.420 nan 0.000 0.256 22 P C 0.030 177.479 177.300 0.249 0.000 1.688 22 P CA -0.291 62.909 63.100 0.166 0.000 1.162 22 P CB -0.252 31.532 31.700 0.140 0.000 1.870 23 L N 3.468 124.787 121.223 0.160 0.000 2.540 23 L HA 0.004 4.344 4.340 0.000 0.000 0.276 23 L C 0.529 177.494 176.870 0.158 0.000 1.212 23 L CA 0.608 55.514 54.840 0.110 0.000 0.893 23 L CB -0.027 42.074 42.059 0.070 0.000 1.138 23 L HN 0.169 nan 8.230 nan 0.000 0.491 24 K N 5.231 125.661 120.400 0.050 0.000 2.339 24 K HA 0.487 4.807 4.320 0.000 0.000 0.286 24 K C -0.756 175.890 176.600 0.077 0.000 1.050 24 K CA -0.265 56.031 56.287 0.015 0.000 0.956 24 K CB 0.797 33.073 32.500 -0.373 0.000 0.990 24 K HN 0.575 nan 8.250 nan 0.000 0.475 25 V N 0.611 120.599 119.914 0.125 0.000 3.147 25 V HA 0.523 4.643 4.120 0.000 0.000 0.306 25 V C -0.927 175.183 176.094 0.026 0.000 1.209 25 V CA -1.288 61.039 62.300 0.046 0.000 1.023 25 V CB 1.493 33.335 31.823 0.032 0.000 1.059 25 V HN 0.591 nan 8.190 nan 0.000 0.435 26 L N 2.107 123.289 121.223 -0.070 0.000 2.352 26 L HA 0.709 5.049 4.340 0.000 0.000 0.269 26 L C 1.896 178.732 176.870 -0.056 0.000 1.034 26 L CA -0.180 54.652 54.840 -0.014 0.000 0.806 26 L CB 1.814 43.838 42.059 -0.058 0.000 1.244 26 L HN 0.977 nan 8.230 nan 0.000 0.447 27 A N 1.083 123.890 122.820 -0.021 0.000 1.948 27 A HA -0.216 4.104 4.320 0.000 0.000 0.220 27 A C 1.983 179.554 177.584 -0.022 0.000 1.177 27 A CA 2.014 54.037 52.037 -0.023 0.000 0.636 27 A CB -0.683 18.393 19.000 0.126 0.000 0.815 27 A HN 0.944 nan 8.150 nan 0.000 0.449 28 E N -0.239 119.953 120.200 -0.013 0.000 2.153 28 E HA -0.279 4.071 4.350 0.000 0.000 0.194 28 E C 1.887 178.454 176.600 -0.054 0.000 0.988 28 E CA 1.348 57.733 56.400 -0.025 0.000 0.811 28 E CB -0.434 29.253 29.700 -0.022 0.000 0.746 28 E HN 0.778 nan 8.360 nan 0.000 0.466 29 Q N 0.588 120.336 119.800 -0.085 0.000 2.079 29 Q HA -0.066 4.274 4.340 0.000 0.000 0.200 29 Q C 2.442 178.392 176.000 -0.084 0.000 0.974 29 Q CA 1.447 57.186 55.803 -0.107 0.000 0.840 29 Q CB -0.046 28.591 28.738 -0.168 0.000 0.898 29 Q HN 0.397 nan 8.270 nan 0.000 0.430 30 L N -0.086 121.081 121.223 -0.094 0.000 2.044 30 L HA -0.114 4.226 4.340 0.000 0.000 0.205 30 L C 2.645 179.464 176.870 -0.086 0.000 1.075 30 L CA 0.972 55.743 54.840 -0.114 0.000 0.747 30 L CB -0.461 41.495 42.059 -0.172 0.000 0.903 30 L HN 0.178 nan 8.230 nan 0.000 0.435 31 R N 0.306 120.770 120.500 -0.061 0.000 2.083 31 R HA -0.192 4.148 4.340 0.000 0.000 0.237 31 R C 2.516 178.806 176.300 -0.016 0.000 1.137 31 R CA 1.751 57.832 56.100 -0.032 0.000 0.951 31 R CB -0.038 30.256 30.300 -0.012 0.000 0.851 31 R HN 0.217 nan 8.270 nan 0.000 0.434 32 R N -0.765 119.722 120.500 -0.020 0.000 2.123 32 R HA -0.014 4.326 4.340 0.000 0.000 0.209 32 R C 0.562 176.857 176.300 -0.007 0.000 1.078 32 R CA 1.227 57.320 56.100 -0.012 0.000 1.028 32 R CB 0.409 30.697 30.300 -0.019 0.000 0.939 32 R HN 0.198 nan 8.270 nan 0.000 0.463 33 D N 0.267 120.657 120.400 -0.017 0.000 2.407 33 D HA 0.144 4.784 4.640 0.000 0.000 0.208 33 D C -0.126 176.188 176.300 0.023 0.000 1.083 33 D CA 0.111 54.108 54.000 -0.005 0.000 0.844 33 D CB 0.825 41.608 40.800 -0.029 0.000 0.967 33 D HN 0.205 nan 8.370 nan 0.000 0.506 34 A N 0.990 123.828 122.820 0.030 0.000 2.425 34 A HA 0.358 4.678 4.320 0.000 0.000 0.249 34 A C 0.392 178.070 177.584 0.158 0.000 1.084 34 A CA 0.098 52.189 52.037 0.090 0.000 0.781 34 A CB 0.739 19.761 19.000 0.037 0.000 1.019 34 A HN -0.037 nan 8.150 nan 0.000 0.490 35 E N 0.119 120.448 120.200 0.216 0.000 2.445 35 E HA 0.640 4.990 4.350 0.000 0.000 0.273 35 E C 0.339 177.060 176.600 0.201 0.000 0.961 35 E CA -0.433 56.077 56.400 0.184 0.000 0.807 35 E CB 1.843 31.601 29.700 0.096 0.000 1.362 35 E HN 1.514 nan 8.360 nan 0.000 0.453 36 G N -0.517 108.321 108.800 0.063 0.000 2.542 36 G HA2 0.104 4.064 3.960 0.000 0.000 0.235 36 G HA3 0.104 4.064 3.960 0.000 0.000 0.235 36 G C 0.079 174.775 174.900 -0.340 0.000 1.286 36 G CA -0.392 44.642 45.100 -0.108 0.000 0.904 36 G HN 0.963 nan 8.290 nan 0.000 0.577 37 G N -2.317 106.013 108.800 -0.784 0.000 2.731 37 G HA2 0.800 4.760 3.960 0.000 0.000 0.309 37 G HA3 0.800 4.760 3.960 0.000 0.000 0.309 37 G C -1.795 172.019 174.900 -1.809 0.000 1.273 37 G CA 0.700 44.952 45.100 -1.414 0.000 0.798 37 G HN 0.731 nan 8.290 nan 0.000 0.509 38 P HA -0.270 nan 4.420 nan 0.000 0.220 38 P C 1.837 178.947 177.300 -0.316 0.000 0.885 38 P CA 2.983 65.897 63.100 -0.309 0.000 1.045 38 P CB -0.229 31.385 31.700 -0.144 0.000 0.724 39 G N -1.955 106.678 108.800 -0.277 0.000 2.920 39 G HA2 0.256 4.217 3.960 0.000 0.000 0.208 39 G HA3 0.256 4.217 3.960 0.000 0.000 0.208 39 G C 0.308 175.073 174.900 -0.225 0.000 1.159 39 G CA 0.703 45.700 45.100 -0.173 0.000 0.784 39 G HN 0.631 nan 8.290 nan 0.000 0.535 40 A N -0.047 122.505 122.820 -0.447 0.000 2.768 40 A HA 0.563 4.883 4.320 0.000 0.000 0.299 40 A C -1.315 176.028 177.584 -0.403 0.000 1.171 40 A CA -0.777 51.070 52.037 -0.317 0.000 0.759 40 A CB 0.180 19.062 19.000 -0.196 0.000 1.267 40 A HN 0.209 nan 8.150 nan 0.000 0.421 41 W N 1.700 123.009 121.300 0.014 0.000 2.449 41 W HA 0.731 5.391 4.660 -0.000 0.000 0.331 41 W C 0.836 177.364 176.519 0.016 0.000 1.119 41 W CA -0.370 56.984 57.345 0.015 0.000 1.240 41 W CB 1.205 30.675 29.460 0.017 0.000 1.251 41 W HN 0.714 nan 8.180 nan 0.000 0.576 42 R N 1.671 122.327 120.500 0.261 0.000 2.621 42 R HA 0.736 5.076 4.340 0.000 0.000 0.284 42 R C -1.968 174.415 176.300 0.138 0.000 0.998 42 R CA -1.140 55.052 56.100 0.154 0.000 0.895 42 R CB 1.272 31.625 30.300 0.088 0.000 1.195 42 R HN 0.489 nan 8.270 nan 0.000 0.450 43 L N 2.288 123.572 121.223 0.103 0.000 2.257 43 L HA 0.305 4.645 4.340 0.000 0.000 0.290 43 L C 0.037 176.934 176.870 0.046 0.000 1.044 43 L CA 0.149 55.029 54.840 0.067 0.000 0.810 43 L CB 1.736 43.828 42.059 0.054 0.000 1.193 43 L HN 0.861 nan 8.230 nan 0.000 0.425 44 S N 4.481 120.201 115.700 0.033 0.000 2.562 44 S HA 0.304 4.774 4.470 0.000 0.000 0.281 44 S C 0.698 175.301 174.600 0.005 0.000 1.333 44 S CA -0.068 58.145 58.200 0.021 0.000 1.052 44 S CB 0.225 63.435 63.200 0.018 0.000 0.884 44 S HN 0.702 nan 8.310 nan 0.000 0.506 45 R N 2.937 123.441 120.500 0.007 0.000 2.615 45 R HA 0.286 4.626 4.340 0.000 0.000 0.448 45 R C 1.524 177.823 176.300 -0.002 0.000 1.009 45 R CA 0.157 56.257 56.100 -0.002 0.000 1.111 45 R CB -0.094 30.214 30.300 0.013 0.000 1.461 45 R HN 0.661 nan 8.270 nan 0.000 0.587 46 A N 1.392 124.211 122.820 -0.002 0.000 1.927 46 A HA -0.276 4.044 4.320 0.000 0.000 0.220 46 A C 2.314 179.894 177.584 -0.006 0.000 1.185 46 A CA 2.325 54.361 52.037 -0.002 0.000 0.639 46 A CB -0.456 18.543 19.000 -0.001 0.000 0.820 46 A HN 0.438 nan 8.150 nan 0.000 0.451 47 A N -0.442 122.371 122.820 -0.012 0.000 1.908 47 A HA 0.124 4.444 4.320 0.000 0.000 0.218 47 A C 2.519 180.095 177.584 -0.013 0.000 1.181 47 A CA 2.301 54.329 52.037 -0.015 0.000 0.627 47 A CB -1.044 17.942 19.000 -0.022 0.000 0.818 47 A HN 1.219 nan 8.150 nan 0.000 0.445 48 A N -1.756 121.056 122.820 -0.013 0.000 1.972 48 A HA 0.326 4.646 4.320 0.000 0.000 0.219 48 A C 1.933 179.514 177.584 -0.004 0.000 1.169 48 A CA 1.721 53.753 52.037 -0.009 0.000 0.635 48 A CB -0.983 18.015 19.000 -0.003 0.000 0.810 48 A HN 2.082 nan 8.150 nan 0.000 0.446 49 G N -1.283 107.516 108.800 -0.003 0.000 2.207 49 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 49 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 49 G C -0.057 174.845 174.900 0.002 0.000 1.053 49 G CA 0.118 45.217 45.100 -0.001 0.000 0.764 49 G HN 0.671 nan 8.290 nan 0.000 0.495 50 R N -0.885 119.618 120.500 0.005 0.000 2.888 50 R HA 0.717 5.057 4.340 0.000 0.000 0.264 50 R C 0.821 177.128 176.300 0.012 0.000 1.045 50 R CA -0.433 55.672 56.100 0.009 0.000 0.962 50 R CB 1.319 31.627 30.300 0.014 0.000 1.210 50 R HN 0.335 nan 8.270 nan 0.000 0.479 51 G N 1.046 109.854 108.800 0.014 0.000 2.563 51 G HA2 0.343 4.303 3.960 0.000 0.000 0.283 51 G HA3 0.343 4.303 3.960 0.000 0.000 0.283 51 G C -2.417 172.496 174.900 0.023 0.000 1.309 51 G CA -1.127 43.983 45.100 0.016 0.000 1.022 51 G HN 0.237 nan 8.290 nan 0.000 0.501 52 P HA 0.158 nan 4.420 nan 0.000 0.268 52 P C -0.603 176.722 177.300 0.043 0.000 1.204 52 P CA -0.268 62.853 63.100 0.035 0.000 0.768 52 P CB 0.842 32.563 31.700 0.034 0.000 0.842 53 L N 4.411 125.668 121.223 0.057 0.000 2.262 53 L HA 0.305 4.645 4.340 0.000 0.000 0.288 53 L C -0.319 176.598 176.870 0.079 0.000 1.035 53 L CA -0.093 54.787 54.840 0.066 0.000 0.820 53 L CB 0.081 42.192 42.059 0.088 0.000 1.204 53 L HN 0.269 nan 8.230 nan 0.000 0.424 54 D N 5.431 125.873 120.400 0.070 0.000 2.382 54 D HA 0.443 5.083 4.640 0.000 0.000 0.245 54 D C -0.545 175.815 176.300 0.100 0.000 1.120 54 D CA 0.198 54.249 54.000 0.084 0.000 0.890 54 D CB 1.594 42.429 40.800 0.060 0.000 1.201 54 D HN 0.413 nan 8.370 nan 0.000 0.433 55 L N -1.690 119.618 121.223 0.141 0.000 2.506 55 L HA 0.712 5.052 4.340 0.000 0.000 0.257 55 L C -0.402 176.591 176.870 0.204 0.000 0.964 55 L CA -0.840 54.086 54.840 0.143 0.000 0.836 55 L CB 1.712 43.846 42.059 0.125 0.000 1.384 55 L HN 0.305 nan 8.230 nan 0.000 0.410 56 A N 1.188 124.107 122.820 0.165 0.000 1.933 56 A HA 0.947 5.267 4.320 0.000 0.000 0.198 56 A C 0.760 178.426 177.584 0.137 0.000 1.617 56 A CA 0.645 52.801 52.037 0.199 0.000 1.039 56 A CB -0.081 19.003 19.000 0.141 0.000 1.066 56 A HN 1.299 nan 8.150 nan 0.000 0.484 57 A N -0.006 122.873 122.820 0.097 0.000 2.356 57 A HA 0.740 5.060 4.320 0.000 0.000 0.323 57 A C -0.380 177.251 177.584 0.077 0.000 1.119 57 A CA 0.033 52.113 52.037 0.072 0.000 0.790 57 A CB 1.338 20.375 19.000 0.062 0.000 1.273 57 A HN 1.436 nan 8.150 nan 0.000 0.452 58 V N -2.226 117.732 119.914 0.073 0.000 3.114 58 V HA 0.815 4.935 4.120 0.000 0.000 0.308 58 V C -0.755 175.453 176.094 0.189 0.000 1.168 58 V CA -0.871 61.500 62.300 0.118 0.000 1.015 58 V CB 1.615 33.471 31.823 0.055 0.000 1.050 58 V HN 1.138 nan 8.190 nan 0.000 0.433 62 G N 0.591 109.103 108.800 -0.481 0.000 2.328 62 G HA2 0.318 4.278 3.960 0.000 0.000 0.295 62 G HA3 0.318 4.278 3.960 0.000 0.000 0.295 62 G C -1.776 172.983 174.900 -0.235 0.000 1.413 62 G CA -0.997 44.017 45.100 -0.144 0.000 0.817 62 G HN 0.181 nan 8.290 nan 0.000 0.546 63 R N -0.064 120.459 120.500 0.038 0.000 2.390 63 R HA 0.411 4.751 4.340 0.000 0.000 0.291 63 R C 0.106 176.361 176.300 -0.075 0.000 1.070 63 R CA -0.456 55.675 56.100 0.052 0.000 1.014 63 R CB 1.567 31.939 30.300 0.120 0.000 1.007 63 R HN 0.320 nan 8.270 nan 0.000 0.466 64 V N 4.785 124.651 119.914 -0.081 0.000 2.479 64 V HA 0.042 4.162 4.120 0.000 0.000 0.281 64 V C 0.916 176.962 176.094 -0.079 0.000 1.031 64 V CA -0.075 62.157 62.300 -0.112 0.000 1.038 64 V CB 0.990 32.759 31.823 -0.090 0.000 0.981 64 V HN 0.413 nan 8.190 nan 0.000 0.478 68 D N 2.372 122.751 120.400 -0.034 0.000 2.421 68 D HA 0.376 5.016 4.640 0.000 0.000 0.254 68 D C -0.118 176.168 176.300 -0.024 0.000 1.238 68 D CA -0.419 53.566 54.000 -0.026 0.000 0.919 68 D CB 0.827 41.614 40.800 -0.022 0.000 1.152 68 D HN 0.463 nan 8.370 nan 0.000 0.552 69 R N 1.966 122.452 120.500 -0.022 0.000 4.211 69 R HA -0.073 4.267 4.340 0.000 0.000 0.105 69 R C 1.328 177.617 176.300 -0.018 0.000 0.348 69 R CA 1.392 57.480 56.100 -0.020 0.000 0.774 69 R CB -1.328 28.962 30.300 -0.016 0.000 1.120 69 R HN 0.882 nan 8.270 nan 0.000 0.212 70 G N 1.600 110.387 108.800 -0.020 0.000 2.258 70 G HA2 -0.282 3.678 3.960 0.000 0.000 0.233 70 G HA3 -0.282 3.678 3.960 0.000 0.000 0.233 70 G C -0.111 174.777 174.900 -0.020 0.000 1.006 70 G CA 0.332 45.422 45.100 -0.017 0.000 0.620 70 G HN 0.546 nan 8.290 nan 0.000 0.511 71 E N -0.067 120.119 120.200 -0.024 0.000 2.312 71 E HA 0.755 5.105 4.350 0.000 0.000 0.267 71 E C -0.229 176.345 176.600 -0.044 0.000 0.894 71 E CA -0.287 56.095 56.400 -0.029 0.000 0.773 71 E CB 2.301 31.988 29.700 -0.022 0.000 1.241 71 E HN 1.078 nan 8.360 nan 0.000 0.432 72 A N 1.892 124.677 122.820 -0.060 0.000 2.612 72 A HA 0.654 4.974 4.320 0.000 0.000 0.293 72 A C -1.467 176.039 177.584 -0.131 0.000 1.075 72 A CA -0.724 51.259 52.037 -0.091 0.000 0.680 72 A CB 1.859 20.797 19.000 -0.103 0.000 1.279 72 A HN 0.553 nan 8.150 nan 0.000 0.411 73 R N 1.511 121.915 120.500 -0.162 0.000 2.437 73 R HA 0.730 5.070 4.340 0.000 0.000 0.310 73 R C -1.488 174.615 176.300 -0.329 0.000 0.955 73 R CA -0.479 55.489 56.100 -0.219 0.000 0.851 73 R CB 0.770 30.987 30.300 -0.138 0.000 1.161 73 R HN 0.717 nan 8.270 nan 0.000 0.446 74 L N 3.113 123.962 121.223 -0.623 0.000 2.304 74 L HA 0.674 5.014 4.340 0.000 0.000 0.268 74 L C -0.238 176.284 176.870 -0.580 0.000 1.010 74 L CA -1.273 53.128 54.840 -0.733 0.000 0.813 74 L CB 1.912 43.226 42.059 -1.241 0.000 1.315 74 L HN 0.595 nan 8.230 nan 0.000 0.445 75 R N 0.908 121.254 120.500 -0.256 0.000 2.515 75 R HA 0.341 4.681 4.340 0.000 0.000 0.291 75 R C -1.760 174.642 176.300 0.171 0.000 1.046 75 R CA -0.499 55.601 56.100 -0.001 0.000 0.914 75 R CB 1.696 31.999 30.300 0.005 0.000 1.191 75 R HN 0.811 nan 8.270 nan 0.000 0.435 76 D N 3.732 124.317 120.400 0.309 0.000 2.494 76 D HA 0.412 5.052 4.640 0.000 0.000 0.259 76 D C -1.935 174.511 176.300 0.244 0.000 1.109 76 D CA -1.987 52.222 54.000 0.347 0.000 1.040 76 D CB 0.946 42.021 40.800 0.457 0.000 1.175 76 D HN 0.182 nan 8.370 nan 0.000 0.584 77 P HA -0.069 nan 4.420 nan 0.000 0.223 77 P C 0.779 178.143 177.300 0.107 0.000 1.144 77 P CA 1.348 64.536 63.100 0.146 0.000 0.783 77 P CB 0.063 31.842 31.700 0.132 0.000 0.771 78 S N -2.791 112.979 115.700 0.117 0.000 2.540 78 S HA 0.503 4.973 4.470 0.000 0.000 0.218 78 S C 0.849 175.499 174.600 0.083 0.000 0.977 78 S CA 0.249 58.495 58.200 0.075 0.000 0.918 78 S CB 0.003 63.230 63.200 0.045 0.000 0.806 78 S HN 0.260 nan 8.310 nan 0.000 0.496 79 G N 0.269 109.141 108.800 0.121 0.000 2.359 79 G HA2 0.316 4.277 3.960 0.000 0.000 0.293 79 G HA3 0.316 4.277 3.960 0.000 0.000 0.293 79 G C -2.435 172.571 174.900 0.177 0.000 1.300 79 G CA -0.757 44.413 45.100 0.117 0.000 0.888 79 G HN 0.163 nan 8.290 nan 0.000 0.541 80 D N -0.484 120.001 120.400 0.142 0.000 2.385 80 D HA 0.824 5.464 4.640 0.000 0.000 0.254 80 D C -0.178 176.274 176.300 0.253 0.000 1.053 80 D CA 0.210 54.284 54.000 0.124 0.000 0.992 80 D CB 1.566 42.376 40.800 0.017 0.000 1.145 80 D HN 0.707 nan 8.370 nan 0.000 0.523 81 F N -2.052 117.896 119.950 -0.005 0.000 2.703 81 F HA 0.527 5.054 4.527 0.000 0.000 0.308 81 F C -0.882 174.905 175.800 -0.022 0.000 1.126 81 F CA -1.120 56.870 58.000 -0.017 0.000 0.959 81 F CB 0.938 39.930 39.000 -0.014 0.000 1.297 81 F HN 0.200 nan 8.300 nan 0.000 0.441 82 S N 1.127 116.883 115.700 0.093 0.000 2.621 82 S HA 0.931 5.401 4.470 0.000 0.000 0.302 82 S C -1.313 173.325 174.600 0.063 0.000 1.093 82 S CA -0.762 57.429 58.200 -0.015 0.000 1.017 82 S CB 1.959 65.153 63.200 -0.010 0.000 1.077 82 S HN 0.827 nan 8.310 nan 0.000 0.517 83 V N 1.713 121.629 119.914 0.003 0.000 2.709 83 V HA 0.622 4.742 4.120 0.000 0.000 0.308 83 V C -0.226 175.869 176.094 0.002 0.000 1.062 83 V CA -0.758 61.560 62.300 0.030 0.000 0.901 83 V CB 1.770 33.608 31.823 0.025 0.000 1.003 83 V HN 0.963 nan 8.190 nan 0.000 0.425 84 R N 1.716 122.223 120.500 0.011 0.000 2.912 84 R HA 0.724 5.064 4.340 0.000 0.000 0.262 84 R C 0.801 177.103 176.300 0.002 0.000 1.057 84 R CA -0.354 55.748 56.100 0.003 0.000 0.981 84 R CB 1.782 32.088 30.300 0.010 0.000 1.201 84 R HN 1.086 nan 8.270 nan 0.000 0.484 85 G N 0.546 109.345 108.800 -0.002 0.000 2.143 85 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 85 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 85 G C 0.523 175.416 174.900 -0.011 0.000 0.991 85 G CA 0.204 45.302 45.100 -0.003 0.000 0.689 85 G HN 0.491 nan 8.290 nan 0.000 0.522 86 L N 0.646 121.860 121.223 -0.016 0.000 2.456 86 L HA -0.020 4.320 4.340 0.000 0.000 0.224 86 L C 2.769 179.625 176.870 -0.023 0.000 1.148 86 L CA 1.502 56.328 54.840 -0.023 0.000 0.825 86 L CB -0.172 41.869 42.059 -0.030 0.000 0.937 86 L HN 0.560 nan 8.230 nan 0.000 0.450 87 E N 0.761 120.951 120.200 -0.018 0.000 2.418 87 E HA -0.191 4.159 4.350 0.000 0.000 0.197 87 E C 1.589 178.179 176.600 -0.016 0.000 1.026 87 E CA 0.828 57.218 56.400 -0.017 0.000 0.862 87 E CB -0.073 29.619 29.700 -0.013 0.000 0.799 87 E HN 0.493 nan 8.360 nan 0.000 0.518 88 R N 0.964 121.454 120.500 -0.016 0.000 2.334 88 R HA 0.172 4.512 4.340 0.000 0.000 0.212 88 R C 0.999 177.287 176.300 -0.021 0.000 0.897 88 R CA 0.370 56.460 56.100 -0.016 0.000 1.056 88 R CB 0.711 31.004 30.300 -0.011 0.000 1.046 88 R HN 0.139 nan 8.270 nan 0.000 0.513 89 V N -0.145 119.753 119.914 -0.026 0.000 3.083 89 V HA 0.377 4.497 4.120 0.000 0.000 0.306 89 V C -2.279 173.794 176.094 -0.036 0.000 1.077 89 V CA -2.353 59.926 62.300 -0.034 0.000 1.073 89 V CB 0.497 32.294 31.823 -0.043 0.000 1.081 89 V HN -0.105 nan 8.190 nan 0.000 0.474 90 P HA 0.225 nan 4.420 nan 0.000 0.265 90 P C -0.645 176.631 177.300 -0.040 0.000 1.193 90 P CA 0.139 63.215 63.100 -0.040 0.000 0.765 90 P CB 0.149 31.821 31.700 -0.047 0.000 0.823 91 R N 2.408 122.888 120.500 -0.033 0.000 2.608 91 R HA 0.377 4.717 4.340 0.000 0.000 0.277 91 R C 1.041 177.322 176.300 -0.032 0.000 1.341 91 R CA -0.300 55.781 56.100 -0.031 0.000 1.199 91 R CB 0.213 30.498 30.300 -0.025 0.000 1.156 91 R HN 0.581 nan 8.270 nan 0.000 0.558 92 G N 1.201 109.978 108.800 -0.038 0.000 2.641 92 G HA2 0.208 4.168 3.960 0.000 0.000 0.239 92 G HA3 0.208 4.168 3.960 0.000 0.000 0.239 92 G C -0.352 174.528 174.900 -0.032 0.000 1.402 92 G CA -0.873 44.205 45.100 -0.037 0.000 1.046 92 G HN 0.431 nan 8.290 nan 0.000 0.565 93 R N 0.737 121.219 120.500 -0.030 0.000 2.537 93 R HA 0.087 4.427 4.340 0.000 0.000 0.281 93 R C -2.239 174.043 176.300 -0.029 0.000 0.988 93 R CA -0.484 55.602 56.100 -0.024 0.000 1.077 93 R CB 0.063 30.352 30.300 -0.019 0.000 0.932 93 R HN 0.207 nan 8.270 nan 0.000 0.409 94 P HA 0.057 nan 4.420 nan 0.000 0.276 94 P C -0.085 177.197 177.300 -0.029 0.000 1.235 94 P CA -0.286 62.797 63.100 -0.028 0.000 0.772 94 P CB 0.635 32.322 31.700 -0.023 0.000 0.871 95 C N 1.213 120.490 119.300 -0.038 0.000 3.626 95 C HA 0.328 4.789 4.460 0.000 0.000 0.276 95 C C 0.524 175.486 174.990 -0.047 0.000 1.694 95 C CA -0.430 58.564 59.018 -0.040 0.000 1.785 95 C CB -1.225 26.484 27.740 -0.051 0.000 3.152 95 C HN 0.364 nan 8.230 nan 0.000 0.571 96 L N 3.002 124.198 121.223 -0.045 0.000 2.416 96 L HA 0.507 4.847 4.340 0.000 0.000 0.243 96 L C -0.362 176.484 176.870 -0.041 0.000 1.373 96 L CA 0.359 55.169 54.840 -0.049 0.000 1.227 96 L CB -0.514 41.518 42.059 -0.045 0.000 1.428 96 L HN 0.375 nan 8.230 nan 0.000 0.425 97 V N 2.977 122.867 119.914 -0.039 0.000 2.733 97 V HA 0.400 4.520 4.120 0.000 0.000 0.306 97 V C -2.252 173.825 176.094 -0.029 0.000 1.084 97 V CA -1.660 60.622 62.300 -0.029 0.000 0.905 97 V CB 2.165 33.976 31.823 -0.019 0.000 1.010 97 V HN 0.307 nan 8.190 nan 0.000 0.424 98 P HA 0.240 nan 4.420 nan 0.000 0.261 98 P C 0.961 178.255 177.300 -0.011 0.000 1.183 98 P CA 1.746 64.831 63.100 -0.025 0.000 0.761 98 P CB 0.510 32.197 31.700 -0.022 0.000 0.785 99 G N 2.191 110.989 108.800 -0.004 0.000 2.284 99 G HA2 -0.177 3.783 3.960 0.000 0.000 0.216 99 G HA3 -0.177 3.783 3.960 0.000 0.000 0.216 99 G C 0.116 175.038 174.900 0.037 0.000 1.009 99 G CA -0.464 44.646 45.100 0.017 0.000 0.625 99 G HN 0.456 nan 8.290 nan 0.000 0.501 100 K N 0.324 120.737 120.400 0.021 0.000 2.382 100 K HA 0.354 4.674 4.320 0.000 0.000 0.275 100 K C -0.724 175.913 176.600 0.062 0.000 1.009 100 K CA -0.380 55.928 56.287 0.034 0.000 0.970 100 K CB 0.934 33.430 32.500 -0.006 0.000 0.934 100 K HN 0.317 nan 8.250 nan 0.000 0.479 101 Y N 2.882 123.166 120.300 -0.027 0.000 2.335 101 Y HA 0.314 4.864 4.550 -0.000 0.000 0.339 101 Y C -0.190 175.675 175.900 -0.059 0.000 0.987 101 Y CA -0.635 57.446 58.100 -0.032 0.000 1.140 101 Y CB 0.656 39.113 38.460 -0.004 0.000 1.173 101 Y HN 0.325 nan 8.280 nan 0.000 0.486 107 V N 0.613 120.543 119.914 0.027 0.000 2.465 107 V HA 0.389 4.509 4.120 0.000 0.000 0.279 107 V C 0.663 176.778 176.094 0.034 0.000 1.045 107 V CA -0.623 61.706 62.300 0.049 0.000 0.938 107 V CB 1.473 33.335 31.823 0.065 0.000 0.986 107 V HN 0.604 nan 8.190 nan 0.000 0.467 108 V N 5.889 125.811 119.914 0.013 0.000 2.479 108 V HA 0.096 4.216 4.120 0.000 0.000 0.281 108 V C 0.904 177.008 176.094 0.018 0.000 1.031 108 V CA 0.081 62.306 62.300 -0.125 0.000 1.038 108 V CB 1.051 32.611 31.823 -0.440 0.000 0.981 108 V HN 0.925 nan 8.190 nan 0.000 0.478 109 Q N 3.194 122.990 119.800 -0.007 0.000 2.396 109 Q HA 0.436 4.776 4.340 0.000 0.000 0.220 109 Q C 0.498 176.585 176.000 0.145 0.000 0.900 109 Q CA 0.763 56.649 55.803 0.139 0.000 0.925 109 Q CB 1.248 30.041 28.738 0.091 0.000 1.065 109 Q HN 0.867 nan 8.270 nan 0.000 0.535 110 A N -1.279 121.464 122.820 -0.128 0.000 2.604 110 A HA 0.522 4.842 4.320 0.000 0.000 0.295 110 A C -0.187 177.153 177.584 -0.407 0.000 1.067 110 A CA -0.536 51.396 52.037 -0.175 0.000 0.683 110 A CB 0.708 19.708 19.000 -0.000 0.000 1.281 110 A HN 0.132 nan 8.150 nan 0.000 0.407 111 C N -0.491 118.572 119.300 -0.395 0.000 3.095 111 C HA 0.604 5.064 4.460 0.000 0.000 0.472 111 C C 1.120 176.041 174.990 -0.115 0.000 1.348 111 C CA 0.622 59.447 59.018 -0.321 0.000 2.206 111 C CB 0.266 27.762 27.740 -0.406 0.000 3.088 111 C HN 0.831 nan 8.230 nan 0.000 0.599 112 S N 0.256 115.932 115.700 -0.040 0.000 2.549 112 S HA 0.497 4.967 4.470 0.000 0.000 0.280 112 S C -1.851 172.764 174.600 0.024 0.000 1.109 112 S CA -0.440 57.762 58.200 0.003 0.000 0.905 112 S CB 1.592 64.807 63.200 0.024 0.000 1.081 112 S HN 0.323 nan 8.310 nan 0.000 0.477 113 P HA 0.121 nan 4.420 nan 0.000 0.233 113 P C -0.262 177.047 177.300 0.016 0.000 1.167 113 P CA 0.577 63.688 63.100 0.019 0.000 0.770 113 P CB 0.323 32.035 31.700 0.021 0.000 0.837 114 E N 0.535 120.743 120.200 0.013 0.000 2.278 114 E HA 0.378 4.728 4.350 0.000 0.000 0.272 114 E C -2.855 173.751 176.600 0.009 0.000 0.890 114 E CA -2.727 53.687 56.400 0.023 0.000 0.770 114 E CB 2.160 31.879 29.700 0.031 0.000 1.212 114 E HN -0.121 nan 8.360 nan 0.000 0.415 115 P HA -0.003 nan 4.420 nan 0.000 0.265 115 P C -0.998 176.320 177.300 0.030 0.000 1.193 115 P CA -0.239 62.841 63.100 -0.033 0.000 0.765 115 P CB 0.517 32.193 31.700 -0.040 0.000 0.823 116 C N 5.340 124.625 119.300 -0.026 0.000 2.547 116 C HA 0.675 5.135 4.460 0.000 0.000 0.313 116 C C -1.116 173.875 174.990 0.003 0.000 1.191 116 C CA -0.524 58.507 59.018 0.021 0.000 1.474 116 C CB -0.378 27.371 27.740 0.014 0.000 2.081 116 C HN 0.453 nan 8.230 nan 0.000 0.476 117 L N 4.641 125.894 121.223 0.049 0.000 2.354 117 L HA 0.570 4.910 4.340 0.000 0.000 0.269 117 L C -0.359 176.534 176.870 0.037 0.000 1.005 117 L CA -0.427 54.434 54.840 0.035 0.000 0.819 117 L CB 1.685 43.779 42.059 0.060 0.000 1.311 117 L HN 0.638 nan 8.230 nan 0.000 0.423 118 Q N 2.033 121.852 119.800 0.031 0.000 2.331 118 Q HA 0.520 4.860 4.340 0.000 0.000 0.257 118 Q C -0.546 175.466 176.000 0.019 0.000 0.957 118 Q CA -0.633 55.186 55.803 0.028 0.000 0.923 118 Q CB 1.805 30.563 28.738 0.034 0.000 1.212 118 Q HN 0.763 nan 8.270 nan 0.000 0.443 119 A N 3.513 126.339 122.820 0.011 0.000 2.477 119 A HA 0.221 4.541 4.320 0.000 0.000 0.246 119 A C 0.511 178.088 177.584 -0.012 0.000 1.078 119 A CA -0.226 51.810 52.037 -0.001 0.000 0.770 119 A CB 0.742 19.736 19.000 -0.010 0.000 1.011 119 A HN 0.725 nan 8.150 nan 0.000 0.494 120 V N 1.877 121.776 119.914 -0.024 0.000 3.151 120 V HA 0.257 4.377 4.120 0.000 0.000 0.241 120 V C 0.783 176.845 176.094 -0.053 0.000 1.173 120 V CA 1.605 63.885 62.300 -0.032 0.000 1.154 120 V CB -0.225 31.578 31.823 -0.034 0.000 0.898 120 V HN 0.940 nan 8.190 nan 0.000 0.473 124 D N 1.695 122.033 120.400 -0.103 0.000 2.390 124 D HA 0.354 4.994 4.640 0.000 0.000 0.249 124 D C 0.382 176.637 176.300 -0.075 0.000 1.144 124 D CA -0.128 53.826 54.000 -0.078 0.000 0.880 124 D CB 0.577 41.353 40.800 -0.041 0.000 1.182 124 D HN 0.445 nan 8.370 nan 0.000 0.451 125 L N 2.807 124.002 121.223 -0.047 0.000 3.229 125 L HA 0.153 4.493 4.340 0.000 0.000 0.286 125 L C 1.596 178.578 176.870 0.186 0.000 1.239 125 L CA -0.188 54.648 54.840 -0.008 0.000 1.035 125 L CB 0.343 42.338 42.059 -0.107 0.000 1.408 125 L HN 0.293 nan 8.230 nan 0.000 0.593 126 S N 0.066 115.847 115.700 0.136 0.000 2.402 126 S HA -0.172 4.298 4.470 0.000 0.000 0.229 126 S C 1.594 176.262 174.600 0.113 0.000 1.021 126 S CA 1.330 59.614 58.200 0.140 0.000 0.974 126 S CB -0.031 63.222 63.200 0.089 0.000 0.800 126 S HN 0.498 nan 8.310 nan 0.000 0.484 127 D N 2.104 122.566 120.400 0.103 0.000 2.106 127 D HA -0.118 4.522 4.640 0.000 0.000 0.191 127 D C 0.641 176.997 176.300 0.093 0.000 0.997 127 D CA 1.066 55.117 54.000 0.086 0.000 0.834 127 D CB -0.309 40.539 40.800 0.081 0.000 0.956 127 D HN 0.197 nan 8.370 nan 0.000 0.448 128 N N -0.065 118.728 118.700 0.155 0.000 2.457 128 N HA 0.141 4.881 4.740 0.000 0.000 0.250 128 N C -1.977 173.585 175.510 0.087 0.000 0.982 128 N CA -1.745 51.367 53.050 0.103 0.000 0.941 128 N CB 1.844 40.376 38.487 0.075 0.000 1.120 128 N HN 0.003 nan 8.380 nan 0.000 0.505 129 P HA -0.086 nan 4.420 nan 0.000 0.230 129 P C 1.384 178.653 177.300 -0.053 0.000 1.158 129 P CA 0.426 63.510 63.100 -0.026 0.000 0.769 129 P CB 0.540 32.222 31.700 -0.030 0.000 0.807 130 I N 0.064 120.589 120.570 -0.074 0.000 2.286 130 I HA -0.208 3.962 4.170 0.000 0.000 0.248 130 I C 2.579 178.658 176.117 -0.063 0.000 1.115 130 I CA 1.339 62.581 61.300 -0.097 0.000 1.392 130 I CB -1.722 36.187 38.000 -0.152 0.000 1.065 130 I HN 0.111 nan 8.210 nan 0.000 0.418 131 H N 0.659 119.762 119.070 0.054 0.000 2.290 131 H HA -0.222 4.334 4.556 -0.000 0.000 0.298 131 H C 2.154 177.538 175.328 0.094 0.000 1.087 131 H CA 2.017 58.147 56.048 0.137 0.000 1.291 131 H CB -0.268 29.626 29.762 0.221 0.000 1.369 131 H HN 0.448 nan 8.280 nan 0.000 0.492 132 E N 1.088 121.229 120.200 -0.098 0.000 2.110 132 E HA -0.075 4.275 4.350 0.000 0.000 0.193 132 E C 0.724 177.279 176.600 -0.075 0.000 0.988 132 E CA 0.402 56.533 56.400 -0.449 0.000 0.804 132 E CB 0.264 29.358 29.700 -1.010 0.000 0.745 132 E HN 0.184 nan 8.360 nan 0.000 0.458 136 E N 1.770 121.916 120.200 -0.090 0.000 2.085 136 E HA -0.207 4.143 4.350 0.000 0.000 0.194 136 E C 1.991 178.447 176.600 -0.239 0.000 0.994 136 E CA 1.968 58.226 56.400 -0.237 0.000 0.801 136 E CB -0.378 29.276 29.700 -0.077 0.000 0.743 136 E HN 0.293 nan 8.360 nan 0.000 0.453 137 L N 0.779 121.920 121.223 -0.137 0.000 2.093 137 L HA -0.171 4.169 4.340 0.000 0.000 0.208 137 L C 2.348 179.116 176.870 -0.170 0.000 1.085 137 L CA 1.070 55.839 54.840 -0.118 0.000 0.755 137 L CB -0.332 41.691 42.059 -0.059 0.000 0.904 137 L HN 0.105 nan 8.230 nan 0.000 0.435 138 E N -0.191 119.879 120.200 -0.217 0.000 2.077 138 E HA -0.190 4.160 4.350 0.000 0.000 0.193 138 E C 2.290 178.642 176.600 -0.413 0.000 0.989 138 E CA 1.382 57.616 56.400 -0.278 0.000 0.800 138 E CB -0.032 29.515 29.700 -0.255 0.000 0.746 138 E HN 0.266 nan 8.360 nan 0.000 0.452 139 V N 1.325 120.870 119.914 -0.616 0.000 2.295 139 V HA -0.262 3.858 4.120 0.000 0.000 0.246 139 V C 2.366 178.355 176.094 -0.174 0.000 1.049 139 V CA 2.039 64.041 62.300 -0.495 0.000 1.024 139 V CB -0.491 30.937 31.823 -0.659 0.000 0.648 139 V HN 0.308 nan 8.190 nan 0.000 0.447 140 E N 0.218 120.304 120.200 -0.190 0.000 2.077 140 E HA -0.314 4.036 4.350 0.000 0.000 0.193 140 E C 1.950 178.508 176.600 -0.070 0.000 0.989 140 E CA 1.840 58.179 56.400 -0.101 0.000 0.800 140 E CB -0.140 29.497 29.700 -0.105 0.000 0.746 140 E HN 0.709 nan 8.360 nan 0.000 0.452 141 D N 0.055 120.392 120.400 -0.105 0.000 2.117 141 D HA -0.169 4.471 4.640 0.000 0.000 0.197 141 D C 2.207 178.448 176.300 -0.099 0.000 0.987 141 D CA 1.084 55.031 54.000 -0.089 0.000 0.829 141 D CB -0.095 40.650 40.800 -0.092 0.000 0.961 141 D HN 0.240 nan 8.370 nan 0.000 0.460 142 L N -0.241 120.891 121.223 -0.153 0.000 2.017 142 L HA -0.182 4.158 4.340 0.000 0.000 0.208 142 L C 2.230 178.961 176.870 -0.231 0.000 1.073 142 L CA 1.478 56.193 54.840 -0.208 0.000 0.745 142 L CB -0.394 41.481 42.059 -0.306 0.000 0.894 142 L HN 0.249 nan 8.230 nan 0.000 0.432 143 H N -0.398 118.600 119.070 -0.121 0.000 2.457 143 H HA -0.150 4.406 4.556 -0.000 0.000 0.294 143 H C 2.164 177.451 175.328 -0.067 0.000 1.064 143 H CA 1.481 57.475 56.048 -0.090 0.000 1.330 143 H CB 0.010 29.712 29.762 -0.101 0.000 1.395 143 H HN 0.412 nan 8.280 nan 0.000 0.541 144 R N 1.293 121.804 120.500 0.019 0.000 2.235 144 R HA -0.072 4.268 4.340 0.000 0.000 0.213 144 R C 0.141 176.430 176.300 -0.019 0.000 1.059 144 R CA 0.884 56.983 56.100 -0.002 0.000 0.997 144 R CB 0.111 30.401 30.300 -0.017 0.000 0.884 144 R HN 0.242 nan 8.270 nan 0.000 0.462 145 N N -0.149 118.526 118.700 -0.041 0.000 2.380 145 N HA 0.246 4.986 4.740 0.000 0.000 0.255 145 N C -1.179 174.303 175.510 -0.047 0.000 1.158 145 N CA -0.082 52.943 53.050 -0.042 0.000 0.878 145 N CB 0.949 39.407 38.487 -0.047 0.000 1.138 145 N HN 0.072 nan 8.380 nan 0.000 0.509 146 I N 1.553 122.098 120.570 -0.042 0.000 2.447 146 I HA 0.365 4.535 4.170 0.000 0.000 0.287 146 I C -1.928 174.184 176.117 -0.009 0.000 1.023 146 I CA -2.102 59.176 61.300 -0.037 0.000 1.083 146 I CB 1.867 39.828 38.000 -0.065 0.000 1.245 146 I HN -0.050 nan 8.210 nan 0.000 0.434 147 P HA 0.000 nan 4.420 nan 0.000 0.216 147 P CA 0.000 63.101 63.100 0.001 0.000 0.800 147 P CB 0.000 31.700 31.700 -0.000 0.000 0.726