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 1ay9_1_A DATA FIRST_RESID 32 DATA SEQUENCE DYVEQRIDLN QLLIQHPSAT YFVKASGDSM IDGGISDGDL LIVDSAITAS DATA SEQUENCE HGDIVIAAVD GEFTVKKLQL RPTVQLIPMN SAYSPITISS EDTLDVFGVV DATA SEQUENCE IHVVKAMR 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 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.355 176.300 0.091 0.000 2.045 32 D CA 0.000 54.035 54.000 0.058 0.000 0.868 32 D CB 0.000 40.819 40.800 0.032 0.000 0.688 33 Y N 0.360 120.658 120.300 -0.003 0.000 2.299 33 Y HA 0.545 5.094 4.550 -0.001 0.000 0.326 33 Y C -0.148 175.750 175.900 -0.004 0.000 1.164 33 Y CA -0.561 57.536 58.100 -0.004 0.000 1.234 33 Y CB 1.488 39.946 38.460 -0.004 0.000 1.219 33 Y HN 0.528 nan 8.280 nan 0.000 0.497 34 V N 4.657 123.989 119.914 -0.970 0.000 2.409 34 V HA 0.449 4.569 4.120 -0.001 0.000 0.291 34 V C -0.275 175.236 176.094 -0.971 0.000 1.020 34 V CA -0.703 61.188 62.300 -0.683 0.000 0.848 34 V CB 0.926 32.527 31.823 -0.370 0.000 0.990 34 V HN 0.833 nan 8.190 nan 0.000 0.430 35 E N 3.782 123.702 120.200 -0.467 0.000 2.166 35 E HA 0.281 4.631 4.350 -0.001 0.000 0.279 35 E C 0.029 176.550 176.600 -0.132 0.000 1.095 35 E CA -0.473 55.805 56.400 -0.202 0.000 0.888 35 E CB 0.300 29.985 29.700 -0.026 0.000 1.041 35 E HN 0.787 nan 8.360 nan 0.000 0.414 36 Q N 1.915 121.667 119.800 -0.081 0.000 2.348 36 Q HA 0.160 4.500 4.340 -0.001 0.000 0.251 36 Q C 0.300 176.293 176.000 -0.012 0.000 1.113 36 Q CA -0.235 55.542 55.803 -0.043 0.000 0.902 36 Q CB 0.591 29.321 28.738 -0.013 0.000 1.333 36 Q HN 0.600 nan 8.270 nan 0.000 0.457 37 R N 2.657 123.144 120.500 -0.021 0.000 2.638 37 R HA 0.037 4.377 4.340 -0.001 0.000 0.268 37 R C 0.050 176.345 176.300 -0.009 0.000 1.006 37 R CA -0.082 56.011 56.100 -0.013 0.000 1.088 37 R CB 0.402 30.691 30.300 -0.018 0.000 0.950 37 R HN 0.655 nan 8.270 nan 0.000 0.419 38 I N 2.913 123.478 120.570 -0.008 0.000 2.710 38 I HA -0.102 4.068 4.170 -0.001 0.000 0.286 38 I C -0.592 175.515 176.117 -0.016 0.000 1.181 38 I CA 0.777 62.070 61.300 -0.012 0.000 1.430 38 I CB 0.451 38.442 38.000 -0.015 0.000 1.367 38 I HN 0.668 nan 8.210 nan 0.000 0.577 39 D N 6.856 127.246 120.400 -0.018 0.000 2.402 39 D HA 0.226 4.865 4.640 -0.001 0.000 0.252 39 D C 0.536 176.821 176.300 -0.025 0.000 1.294 39 D CA -0.431 53.558 54.000 -0.019 0.000 0.948 39 D CB 1.084 41.876 40.800 -0.014 0.000 1.202 39 D HN 0.503 nan 8.370 nan 0.000 0.561 40 L N 2.544 123.748 121.223 -0.031 0.000 2.201 40 L HA -0.066 4.274 4.340 -0.001 0.000 0.212 40 L C 1.793 178.644 176.870 -0.033 0.000 1.105 40 L CA 0.510 55.324 54.840 -0.044 0.000 0.775 40 L CB -0.200 41.826 42.059 -0.055 0.000 0.913 40 L HN 0.404 nan 8.230 nan 0.000 0.440 41 N N -0.593 118.097 118.700 -0.017 0.000 2.142 41 N HA -0.171 4.569 4.740 -0.001 0.000 0.186 41 N C 1.972 177.480 175.510 -0.002 0.000 1.023 41 N CA 1.099 54.149 53.050 -0.001 0.000 0.852 41 N CB -0.291 38.200 38.487 0.008 0.000 0.998 41 N HN 0.273 nan 8.380 nan 0.000 0.424 42 Q N 0.687 120.482 119.800 -0.008 0.000 2.119 42 Q HA -0.001 4.339 4.340 -0.001 0.000 0.201 42 Q C 2.270 178.262 176.000 -0.013 0.000 0.972 42 Q CA 0.542 56.339 55.803 -0.010 0.000 0.847 42 Q CB -0.616 28.116 28.738 -0.010 0.000 0.903 42 Q HN 0.374 nan 8.270 nan 0.000 0.433 43 L N -0.380 120.829 121.223 -0.022 0.000 2.044 43 L HA 0.037 4.377 4.340 -0.001 0.000 0.205 43 L C 1.995 178.844 176.870 -0.034 0.000 1.075 43 L CA 1.852 56.672 54.840 -0.033 0.000 0.747 43 L CB -0.155 41.873 42.059 -0.051 0.000 0.903 43 L HN 0.268 nan 8.230 nan 0.000 0.435 44 L N -1.566 119.633 121.223 -0.040 0.000 2.470 44 L HA 0.192 4.531 4.340 -0.001 0.000 0.219 44 L C 0.405 177.362 176.870 0.145 0.000 1.071 44 L CA -0.099 54.739 54.840 -0.003 0.000 0.850 44 L CB 0.185 42.154 42.059 -0.150 0.000 1.040 44 L HN -0.029 nan 8.230 nan 0.000 0.475 45 I N 0.021 120.630 120.570 0.065 0.000 2.321 45 I HA 0.118 4.288 4.170 -0.001 0.000 0.291 45 I C 0.506 176.617 176.117 -0.009 0.000 0.998 45 I CA -0.262 61.070 61.300 0.052 0.000 1.227 45 I CB 1.805 39.835 38.000 0.051 0.000 1.368 45 I HN 0.022 nan 8.210 nan 0.000 0.466 46 Q N 2.915 122.672 119.800 -0.072 0.000 2.178 46 Q HA 0.079 4.419 4.340 -0.001 0.000 0.195 46 Q C -0.073 175.735 176.000 -0.320 0.000 0.960 46 Q CA 1.277 56.928 55.803 -0.252 0.000 0.843 46 Q CB 0.174 28.661 28.738 -0.419 0.000 0.927 46 Q HN 0.596 nan 8.270 nan 0.000 0.487 47 H N 0.878 119.969 119.070 0.034 0.000 2.572 47 H HA 0.177 4.733 4.556 -0.000 0.000 0.248 47 H C -1.795 173.562 175.328 0.049 0.000 1.397 47 H CA -1.904 54.166 56.048 0.037 0.000 1.319 47 H CB 0.794 30.578 29.762 0.036 0.000 1.452 47 H HN 0.118 nan 8.280 nan 0.000 0.535 48 P HA -0.215 nan 4.420 nan 0.000 0.216 48 P C 1.072 178.438 177.300 0.111 0.000 1.150 48 P CA 1.320 64.480 63.100 0.100 0.000 0.843 48 P CB 0.372 32.113 31.700 0.068 0.000 0.787 49 S N -0.493 115.274 115.700 0.111 0.000 2.515 49 S HA 0.176 4.646 4.470 -0.001 0.000 0.231 49 S C 1.801 176.464 174.600 0.106 0.000 0.987 49 S CA 0.795 59.051 58.200 0.094 0.000 0.936 49 S CB -0.485 62.761 63.200 0.075 0.000 0.766 49 S HN 0.254 nan 8.310 nan 0.000 0.528 50 A N 0.619 123.522 122.820 0.138 0.000 2.624 50 A HA 0.483 4.802 4.320 -0.001 0.000 0.287 50 A C 0.325 178.037 177.584 0.213 0.000 1.087 50 A CA -0.402 51.727 52.037 0.154 0.000 0.964 50 A CB 0.425 19.483 19.000 0.096 0.000 1.231 50 A HN 0.263 nan 8.150 nan 0.000 0.551 51 T N 0.862 115.536 114.554 0.200 0.000 2.824 51 T HA 0.623 4.972 4.350 -0.001 0.000 0.280 51 T C -0.706 174.142 174.700 0.247 0.000 0.995 51 T CA -0.086 62.112 62.100 0.164 0.000 1.009 51 T CB 0.708 69.648 68.868 0.120 0.000 0.955 51 T HN 0.481 nan 8.240 nan 0.000 0.452 52 Y N 0.720 121.074 120.300 0.090 0.000 2.689 52 Y HA 0.817 5.367 4.550 -0.001 0.000 0.333 52 Y C -1.488 174.497 175.900 0.141 0.000 1.190 52 Y CA -2.492 55.657 58.100 0.082 0.000 1.063 52 Y CB 1.020 39.476 38.460 -0.006 0.000 1.294 52 Y HN 0.618 nan 8.280 nan 0.000 0.466 53 F N 0.209 120.235 119.950 0.126 0.000 2.520 53 F HA 0.875 5.402 4.527 -0.000 0.000 0.322 53 F C -2.023 173.819 175.800 0.070 0.000 1.103 53 F CA -1.406 56.604 58.000 0.017 0.000 0.926 53 F CB 1.662 40.672 39.000 0.017 0.000 1.154 53 F HN 0.424 nan 8.300 nan 0.000 0.453 54 V N 3.746 123.710 119.914 0.083 0.000 2.680 54 V HA 0.407 4.527 4.120 -0.001 0.000 0.309 54 V C -0.552 175.606 176.094 0.106 0.000 1.052 54 V CA -1.111 61.185 62.300 -0.007 0.000 0.908 54 V CB 1.907 33.726 31.823 -0.006 0.000 1.001 54 V HN 0.865 nan 8.190 nan 0.000 0.431 55 K N 3.099 123.536 120.400 0.063 0.000 2.227 55 K HA 0.685 5.005 4.320 -0.001 0.000 0.280 55 K C 0.125 176.748 176.600 0.038 0.000 1.041 55 K CA -0.337 56.010 56.287 0.099 0.000 0.905 55 K CB 1.169 33.730 32.500 0.101 0.000 1.068 55 K HN 0.888 nan 8.250 nan 0.000 0.470 56 A N 2.957 125.800 122.820 0.038 0.000 2.445 56 A HA 0.229 4.548 4.320 -0.001 0.000 0.242 56 A C -0.480 177.108 177.584 0.006 0.000 1.075 56 A CA 0.032 52.077 52.037 0.012 0.000 0.777 56 A CB 0.511 19.515 19.000 0.007 0.000 1.013 56 A HN 0.668 nan 8.150 nan 0.000 0.493 57 S N -0.180 115.517 115.700 -0.006 0.000 2.526 57 S HA 0.747 5.217 4.470 -0.001 0.000 0.293 57 S C 0.387 174.977 174.600 -0.017 0.000 1.092 57 S CA 0.344 58.541 58.200 -0.004 0.000 0.980 57 S CB 1.491 64.692 63.200 0.000 0.000 1.048 57 S HN 2.406 nan 8.310 nan 0.000 0.483 58 G N 2.764 111.561 108.800 -0.006 0.000 2.752 58 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.234 58 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.234 58 G C -0.581 174.293 174.900 -0.044 0.000 1.367 58 G CA 0.344 45.438 45.100 -0.009 0.000 0.879 58 G HN 0.881 nan 8.290 nan 0.000 0.563 59 D N -1.708 118.652 120.400 -0.065 0.000 2.593 59 D HA 0.364 5.003 4.640 -0.001 0.000 0.241 59 D C 1.766 177.909 176.300 -0.261 0.000 1.257 59 D CA 0.843 54.789 54.000 -0.090 0.000 0.828 59 D CB 0.439 41.243 40.800 0.006 0.000 1.049 59 D HN 0.773 nan 8.370 nan 0.000 0.490 60 S N -0.113 115.265 115.700 -0.536 0.000 2.469 60 S HA -0.113 4.357 4.470 -0.001 0.000 0.238 60 S C 1.280 175.669 174.600 -0.351 0.000 0.998 60 S CA 0.454 58.140 58.200 -0.856 0.000 0.957 60 S CB -0.215 62.465 63.200 -0.867 0.000 0.764 60 S HN 0.203 nan 8.310 nan 0.000 0.514 61 M N 1.259 120.739 119.600 -0.200 0.000 2.596 61 M HA 0.401 4.881 4.480 -0.001 0.000 0.364 61 M C 1.130 177.394 176.300 -0.060 0.000 1.158 61 M CA -0.235 55.003 55.300 -0.104 0.000 0.940 61 M CB -0.405 32.148 32.600 -0.078 0.000 1.388 61 M HN 0.446 nan 8.290 nan 0.000 0.522 62 I N -1.612 118.926 120.570 -0.054 0.000 2.286 62 I HA -0.180 3.990 4.170 -0.001 0.000 0.248 62 I C 1.327 177.440 176.117 -0.008 0.000 1.115 62 I CA 1.395 62.683 61.300 -0.021 0.000 1.392 62 I CB -0.503 37.494 38.000 -0.005 0.000 1.065 62 I HN 0.027 nan 8.210 nan 0.000 0.418 63 D N 1.776 122.173 120.400 -0.004 0.000 2.264 63 D HA -0.061 4.579 4.640 -0.001 0.000 0.208 63 D C 2.291 178.590 176.300 -0.001 0.000 0.966 63 D CA 1.431 55.432 54.000 0.003 0.000 0.864 63 D CB -0.252 40.554 40.800 0.010 0.000 0.933 63 D HN 0.570 nan 8.370 nan 0.000 0.499 64 G N -0.674 108.120 108.800 -0.009 0.000 2.813 64 G HA2 0.216 4.175 3.960 -0.001 0.000 0.209 64 G HA3 0.216 4.175 3.960 -0.001 0.000 0.209 64 G C 1.253 176.150 174.900 -0.005 0.000 1.150 64 G CA 0.570 45.664 45.100 -0.008 0.000 0.785 64 G HN 0.431 nan 8.290 nan 0.000 0.535 65 G N -0.448 108.349 108.800 -0.005 0.000 2.179 65 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.220 65 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.220 65 G C 0.256 175.155 174.900 -0.003 0.000 0.990 65 G CA 0.002 45.101 45.100 -0.001 0.000 0.646 65 G HN 0.436 nan 8.290 nan 0.000 0.517 66 I N 2.315 122.879 120.570 -0.009 0.000 2.315 66 I HA 0.512 4.681 4.170 -0.001 0.000 0.291 66 I C 0.254 176.362 176.117 -0.016 0.000 1.006 66 I CA -0.293 61.001 61.300 -0.011 0.000 1.265 66 I CB 1.551 39.540 38.000 -0.018 0.000 1.387 66 I HN 0.074 nan 8.210 nan 0.000 0.475 67 S N 3.545 119.240 115.700 -0.008 0.000 2.638 67 S HA 0.236 4.706 4.470 -0.001 0.000 0.302 67 S C -0.777 173.821 174.600 -0.004 0.000 1.096 67 S CA -0.769 57.426 58.200 -0.008 0.000 0.953 67 S CB 1.738 64.937 63.200 -0.002 0.000 1.107 67 S HN 0.644 nan 8.310 nan 0.000 0.503 68 D N 0.218 120.617 120.400 -0.002 0.000 2.531 68 D HA 0.376 5.016 4.640 -0.001 0.000 0.239 68 D C 1.248 177.554 176.300 0.010 0.000 1.144 68 D CA 2.073 56.076 54.000 0.004 0.000 0.869 68 D CB -0.081 40.724 40.800 0.008 0.000 1.160 68 D HN 0.764 nan 8.370 nan 0.000 0.484 69 G N 3.288 112.098 108.800 0.016 0.000 2.279 69 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.223 69 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.223 69 G C 0.158 175.075 174.900 0.029 0.000 1.015 69 G CA 0.023 45.137 45.100 0.023 0.000 0.621 69 G HN 0.621 nan 8.290 nan 0.000 0.506 70 D N 0.871 121.284 120.400 0.021 0.000 2.390 70 D HA 0.421 5.061 4.640 -0.001 0.000 0.236 70 D C 1.038 177.365 176.300 0.045 0.000 1.189 70 D CA 0.221 54.234 54.000 0.021 0.000 0.887 70 D CB 0.529 41.337 40.800 0.013 0.000 1.198 70 D HN 0.358 nan 8.370 nan 0.000 0.444 71 L N 1.438 122.682 121.223 0.035 0.000 2.275 71 L HA 0.337 4.677 4.340 -0.001 0.000 0.288 71 L C -0.158 176.759 176.870 0.078 0.000 1.046 71 L CA -0.654 54.234 54.840 0.080 0.000 0.805 71 L CB 0.556 42.587 42.059 -0.046 0.000 1.193 71 L HN 0.076 nan 8.230 nan 0.000 0.426 72 L N 5.016 126.308 121.223 0.115 0.000 2.287 72 L HA 0.485 4.825 4.340 -0.001 0.000 0.287 72 L C -0.167 176.742 176.870 0.066 0.000 1.022 72 L CA -0.385 54.490 54.840 0.060 0.000 0.814 72 L CB 1.741 43.814 42.059 0.022 0.000 1.217 72 L HN 0.489 nan 8.230 nan 0.000 0.420 73 I N 4.200 124.796 120.570 0.043 0.000 2.322 73 I HA 0.198 4.367 4.170 -0.001 0.000 0.292 73 I C -0.290 175.771 176.117 -0.093 0.000 1.060 73 I CA -0.395 60.923 61.300 0.029 0.000 1.309 73 I CB 1.185 39.245 38.000 0.099 0.000 1.415 73 I HN 0.271 nan 8.210 nan 0.000 0.492 74 V N 5.373 125.136 119.914 -0.252 0.000 2.435 74 V HA 0.298 4.418 4.120 -0.001 0.000 0.290 74 V C -0.221 175.674 176.094 -0.332 0.000 1.030 74 V CA -0.596 61.466 62.300 -0.396 0.000 0.881 74 V CB 1.814 33.175 31.823 -0.772 0.000 0.983 74 V HN 0.574 nan 8.190 nan 0.000 0.445 75 D N 2.736 123.051 120.400 -0.142 0.000 2.381 75 D HA 0.304 4.944 4.640 -0.001 0.000 0.235 75 D C 0.841 177.155 176.300 0.023 0.000 1.068 75 D CA -0.252 53.743 54.000 -0.009 0.000 0.832 75 D CB 2.041 42.873 40.800 0.052 0.000 1.101 75 D HN 0.566 nan 8.370 nan 0.000 0.515 76 S N 1.895 117.649 115.700 0.091 0.000 2.556 76 S HA 0.204 4.674 4.470 -0.001 0.000 0.216 76 S C 1.347 175.963 174.600 0.027 0.000 0.970 76 S CA 0.005 58.275 58.200 0.115 0.000 0.912 76 S CB 0.535 63.884 63.200 0.250 0.000 0.790 76 S HN 0.365 nan 8.310 nan 0.000 0.504 77 A N 1.664 124.458 122.820 -0.044 0.000 2.275 77 A HA 0.536 4.856 4.320 -0.001 0.000 0.212 77 A C 0.746 178.206 177.584 -0.206 0.000 1.201 77 A CA -0.412 51.505 52.037 -0.199 0.000 0.843 77 A CB -0.519 18.195 19.000 -0.476 0.000 0.873 77 A HN 0.791 nan 8.150 nan 0.000 0.492 78 I N -3.239 117.283 120.570 -0.080 0.000 2.474 78 I HA 0.520 4.690 4.170 -0.001 0.000 0.294 78 I C -0.753 175.354 176.117 -0.017 0.000 1.005 78 I CA -0.608 60.673 61.300 -0.032 0.000 1.113 78 I CB 1.931 39.949 38.000 0.029 0.000 1.289 78 I HN -0.180 nan 8.210 nan 0.000 0.436 79 T N 5.131 119.676 114.554 -0.015 0.000 2.761 79 T HA 0.445 4.795 4.350 -0.001 0.000 0.296 79 T C 0.590 175.288 174.700 -0.002 0.000 0.934 79 T CA -0.228 61.865 62.100 -0.012 0.000 1.091 79 T CB 0.872 69.732 68.868 -0.013 0.000 0.896 79 T HN 0.803 nan 8.240 nan 0.000 0.515 80 A N 4.026 126.844 122.820 -0.004 0.000 2.531 80 A HA 0.469 4.789 4.320 -0.001 0.000 0.236 80 A C 0.616 178.206 177.584 0.010 0.000 1.062 80 A CA -0.137 51.900 52.037 0.001 0.000 0.760 80 A CB 0.097 19.095 19.000 -0.004 0.000 0.995 80 A HN 0.757 nan 8.150 nan 0.000 0.501 81 S N -0.118 115.594 115.700 0.020 0.000 2.709 81 S HA 0.396 4.866 4.470 -0.001 0.000 0.302 81 S C -0.359 174.282 174.600 0.067 0.000 1.127 81 S CA -0.612 57.616 58.200 0.046 0.000 0.905 81 S CB 0.783 64.012 63.200 0.048 0.000 1.151 81 S HN 0.834 nan 8.310 nan 0.000 0.510 82 H N 0.375 119.444 119.070 -0.002 0.000 3.070 82 H HA 0.252 4.807 4.556 -0.001 0.000 0.313 82 H C 1.246 176.575 175.328 0.000 0.000 0.997 82 H CA 2.152 58.200 56.048 -0.000 0.000 1.438 82 H CB 0.002 29.764 29.762 -0.000 0.000 1.455 82 H HN 0.993 nan 8.280 nan 0.000 0.575 83 G N 4.811 113.506 108.800 -0.175 0.000 2.279 83 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.223 83 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.223 83 G C 0.068 174.944 174.900 -0.040 0.000 1.015 83 G CA 0.193 45.254 45.100 -0.066 0.000 0.621 83 G HN 0.637 nan 8.290 nan 0.000 0.506 84 D N 0.782 121.167 120.400 -0.025 0.000 2.399 84 D HA 0.474 5.113 4.640 -0.001 0.000 0.241 84 D C 0.917 177.199 176.300 -0.029 0.000 1.133 84 D CA 0.120 54.108 54.000 -0.020 0.000 0.890 84 D CB 0.757 41.551 40.800 -0.010 0.000 1.201 84 D HN 0.370 nan 8.370 nan 0.000 0.432 85 I N 2.029 122.584 120.570 -0.025 0.000 2.325 85 I HA 0.194 4.363 4.170 -0.001 0.000 0.291 85 I C 0.193 176.305 176.117 -0.009 0.000 1.019 85 I CA -0.687 60.601 61.300 -0.020 0.000 1.302 85 I CB 0.858 38.845 38.000 -0.021 0.000 1.401 85 I HN 0.069 nan 8.210 nan 0.000 0.485 86 V N 5.179 125.098 119.914 0.009 0.000 2.960 86 V HA 0.571 4.691 4.120 -0.001 0.000 0.315 86 V C -0.403 175.739 176.094 0.080 0.000 1.087 86 V CA -0.912 61.411 62.300 0.039 0.000 0.982 86 V CB 2.473 34.321 31.823 0.042 0.000 1.039 86 V HN 0.364 nan 8.190 nan 0.000 0.437 87 I N 2.676 123.328 120.570 0.137 0.000 2.297 87 I HA 0.792 4.962 4.170 -0.001 0.000 0.291 87 I C 0.445 176.786 176.117 0.373 0.000 1.033 87 I CA -0.004 61.428 61.300 0.220 0.000 1.253 87 I CB 0.406 38.551 38.000 0.242 0.000 1.396 87 I HN 1.075 nan 8.210 nan 0.000 0.476 88 A N 5.288 128.322 122.820 0.357 0.000 2.527 88 A HA 0.957 5.277 4.320 -0.001 0.000 0.293 88 A C -0.938 176.868 177.584 0.369 0.000 1.117 88 A CA -0.677 51.596 52.037 0.394 0.000 0.723 88 A CB 1.913 21.016 19.000 0.172 0.000 1.313 88 A HN 0.711 nan 8.150 nan 0.000 0.411 89 A N 0.520 123.521 122.820 0.301 0.000 2.310 89 A HA 0.615 4.934 4.320 -0.001 0.000 0.304 89 A C -0.989 176.590 177.584 -0.009 0.000 1.231 89 A CA -0.387 51.654 52.037 0.007 0.000 0.799 89 A CB 0.635 19.536 19.000 -0.164 0.000 1.162 89 A HN 1.219 nan 8.150 nan 0.000 0.486 90 V N 3.097 122.996 119.914 -0.025 0.000 2.328 90 V HA 0.332 4.452 4.120 -0.001 0.000 0.278 90 V C -0.397 175.675 176.094 -0.037 0.000 1.021 90 V CA -0.426 61.864 62.300 -0.017 0.000 0.838 90 V CB 0.599 32.425 31.823 0.004 0.000 0.999 90 V HN 0.954 nan 8.190 nan 0.000 0.447 91 D N 4.387 124.764 120.400 -0.039 0.000 2.699 91 D HA -0.178 4.461 4.640 -0.001 0.000 0.239 91 D C 1.333 177.596 176.300 -0.062 0.000 1.136 91 D CA 1.666 55.642 54.000 -0.039 0.000 0.668 91 D CB -1.223 39.563 40.800 -0.023 0.000 1.060 91 D HN 1.383 nan 8.370 nan 0.000 0.429 92 G N -0.418 108.320 108.800 -0.103 0.000 2.162 92 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.260 92 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.260 92 G C 0.003 174.779 174.900 -0.207 0.000 0.976 92 G CA 0.612 45.619 45.100 -0.154 0.000 0.655 92 G HN 0.515 nan 8.290 nan 0.000 0.533 93 E N -0.392 119.704 120.200 -0.172 0.000 2.176 93 E HA 0.578 4.927 4.350 -0.001 0.000 0.267 93 E C -0.363 176.176 176.600 -0.101 0.000 0.893 93 E CA -0.927 55.410 56.400 -0.105 0.000 0.761 93 E CB 1.042 30.733 29.700 -0.015 0.000 1.133 93 E HN 0.159 nan 8.360 nan 0.000 0.409 94 F N 1.646 121.596 119.950 0.000 0.000 2.410 94 F HA 0.298 4.825 4.527 -0.000 0.000 0.334 94 F C 0.957 176.765 175.800 0.013 0.000 1.134 94 F CA 0.256 58.255 58.000 -0.001 0.000 1.227 94 F CB 1.085 40.045 39.000 -0.068 0.000 1.194 94 F HN 0.306 nan 8.300 nan 0.000 0.571 95 T N -1.470 113.232 114.554 0.245 0.000 2.886 95 T HA 0.525 4.874 4.350 -0.001 0.000 0.330 95 T C -1.479 173.288 174.700 0.112 0.000 1.488 95 T CA -0.972 61.207 62.100 0.131 0.000 1.054 95 T CB 1.106 70.025 68.868 0.087 0.000 1.348 95 T HN 0.281 nan 8.240 nan 0.000 0.489 96 V N 2.679 122.627 119.914 0.055 0.000 2.334 96 V HA 0.669 4.789 4.120 -0.001 0.000 0.281 96 V C -0.287 175.812 176.094 0.009 0.000 1.016 96 V CA -0.491 61.831 62.300 0.037 0.000 0.832 96 V CB 0.928 32.758 31.823 0.013 0.000 0.999 96 V HN 0.772 nan 8.190 nan 0.000 0.439 97 K N 2.983 123.392 120.400 0.015 0.000 2.469 97 K HA 0.519 4.839 4.320 -0.001 0.000 0.268 97 K C -0.991 175.602 176.600 -0.013 0.000 1.027 97 K CA -1.159 55.124 56.287 -0.005 0.000 0.893 97 K CB 2.816 35.318 32.500 0.003 0.000 1.460 97 K HN 0.468 nan 8.250 nan 0.000 0.449 98 K N 1.615 121.998 120.400 -0.028 0.000 2.248 98 K HA 0.238 4.558 4.320 -0.001 0.000 0.281 98 K C -0.551 176.008 176.600 -0.067 0.000 1.054 98 K CA -0.594 55.665 56.287 -0.047 0.000 0.903 98 K CB 0.524 32.992 32.500 -0.053 0.000 1.077 98 K HN 0.373 nan 8.250 nan 0.000 0.474 99 L N 4.039 125.215 121.223 -0.078 0.000 2.360 99 L HA 0.231 4.571 4.340 -0.001 0.000 0.276 99 L C -0.908 175.840 176.870 -0.204 0.000 1.121 99 L CA 0.476 55.259 54.840 -0.094 0.000 0.845 99 L CB 0.980 43.004 42.059 -0.058 0.000 1.143 99 L HN 0.636 nan 8.230 nan 0.000 0.452 100 Q N 3.536 123.227 119.800 -0.181 0.000 2.325 100 Q HA 0.454 4.794 4.340 -0.001 0.000 0.270 100 Q C -0.110 175.851 176.000 -0.065 0.000 1.020 100 Q CA -0.085 55.550 55.803 -0.280 0.000 0.785 100 Q CB 1.659 30.297 28.738 -0.167 0.000 1.259 100 Q HN 0.810 nan 8.270 nan 0.000 0.452 101 L N 1.534 122.816 121.223 0.098 0.000 2.575 101 L HA 0.420 4.759 4.340 -0.001 0.000 0.228 101 L C 0.336 177.312 176.870 0.177 0.000 1.075 101 L CA 0.247 55.178 54.840 0.152 0.000 0.867 101 L CB 0.482 42.633 42.059 0.154 0.000 1.097 101 L HN 0.337 nan 8.230 nan 0.000 0.485 102 R N 0.071 120.756 120.500 0.308 0.000 2.621 102 R HA 0.280 4.619 4.340 -0.001 0.000 0.292 102 R C -1.734 174.673 176.300 0.179 0.000 0.969 102 R CA -1.424 54.763 56.100 0.145 0.000 0.887 102 R CB 1.914 32.212 30.300 -0.004 0.000 1.180 102 R HN -0.258 nan 8.270 nan 0.000 0.450 103 P HA -0.060 nan 4.420 nan 0.000 0.229 103 P C -0.186 177.141 177.300 0.044 0.000 1.160 103 P CA 0.927 64.056 63.100 0.049 0.000 0.777 103 P CB 0.461 32.181 31.700 0.034 0.000 0.814 104 T N -3.446 111.138 114.554 0.050 0.000 2.900 104 T HA 0.425 4.774 4.350 -0.001 0.000 0.303 104 T C -0.406 174.315 174.700 0.036 0.000 1.142 104 T CA -0.823 61.298 62.100 0.035 0.000 1.007 104 T CB 1.736 70.618 68.868 0.024 0.000 1.156 104 T HN -0.242 nan 8.240 nan 0.000 0.490 105 V N 2.652 122.581 119.914 0.025 0.000 2.529 105 V HA 0.322 4.442 4.120 -0.001 0.000 0.292 105 V C 0.223 176.321 176.094 0.007 0.000 1.028 105 V CA 0.283 62.593 62.300 0.016 0.000 1.074 105 V CB 0.020 31.848 31.823 0.009 0.000 0.958 105 V HN 0.868 nan 8.190 nan 0.000 0.481 106 Q N 3.999 123.797 119.800 -0.004 0.000 2.482 106 Q HA 0.570 4.910 4.340 -0.001 0.000 0.286 106 Q C -1.565 174.425 176.000 -0.018 0.000 1.007 106 Q CA -0.887 54.912 55.803 -0.006 0.000 0.801 106 Q CB 3.046 31.782 28.738 -0.003 0.000 1.455 106 Q HN 0.559 nan 8.270 nan 0.000 0.398 107 L N 3.492 124.712 121.223 -0.006 0.000 2.318 107 L HA 0.562 4.901 4.340 -0.001 0.000 0.277 107 L C -0.470 176.399 176.870 -0.001 0.000 1.008 107 L CA -0.627 54.210 54.840 -0.005 0.000 0.846 107 L CB 0.818 42.883 42.059 0.010 0.000 1.220 107 L HN 0.543 nan 8.230 nan 0.000 0.423 108 I N 2.169 122.731 120.570 -0.014 0.000 2.441 108 I HA 0.691 4.861 4.170 -0.001 0.000 0.295 108 I C -2.453 173.660 176.117 -0.008 0.000 0.994 108 I CA -2.115 59.183 61.300 -0.003 0.000 1.144 108 I CB 2.020 40.013 38.000 -0.011 0.000 1.314 108 I HN 0.245 nan 8.210 nan 0.000 0.445 109 P HA 0.313 nan 4.420 nan 0.000 0.297 109 P C -0.820 176.472 177.300 -0.014 0.000 1.303 109 P CA -0.470 62.617 63.100 -0.022 0.000 0.753 109 P CB 1.031 32.730 31.700 -0.003 0.000 1.281 110 M N 0.022 119.603 119.600 -0.033 0.000 3.568 110 M HA 0.279 4.759 4.480 -0.001 0.000 0.386 110 M C -0.409 175.889 176.300 -0.004 0.000 1.765 110 M CA -0.027 55.266 55.300 -0.012 0.000 0.568 110 M CB 0.161 32.748 32.600 -0.021 0.000 1.428 110 M HN 0.259 nan 8.290 nan 0.000 0.493 111 N N 0.251 118.974 118.700 0.039 0.000 2.648 111 N HA 0.141 4.880 4.740 -0.001 0.000 0.272 111 N C 0.377 175.980 175.510 0.155 0.000 1.118 111 N CA 0.077 53.188 53.050 0.101 0.000 0.973 111 N CB 1.529 40.093 38.487 0.128 0.000 1.565 111 N HN 0.285 nan 8.380 nan 0.000 0.542 112 S N 1.680 117.443 115.700 0.106 0.000 2.440 112 S HA -0.144 4.325 4.470 -0.001 0.000 0.240 112 S C 1.619 176.267 174.600 0.080 0.000 1.014 112 S CA 1.125 59.372 58.200 0.080 0.000 0.980 112 S CB -0.076 63.154 63.200 0.051 0.000 0.775 112 S HN 0.591 nan 8.310 nan 0.000 0.499 113 A N -0.358 122.529 122.820 0.112 0.000 2.123 113 A HA 0.354 4.674 4.320 -0.001 0.000 0.214 113 A C 0.302 177.818 177.584 -0.113 0.000 1.152 113 A CA 0.069 52.104 52.037 -0.003 0.000 0.728 113 A CB -0.271 18.703 19.000 -0.043 0.000 0.814 113 A HN 0.511 nan 8.150 nan 0.000 0.464 114 Y N -0.302 120.002 120.300 0.007 0.000 2.419 114 Y HA 0.538 5.088 4.550 -0.001 0.000 0.328 114 Y C 0.600 176.504 175.900 0.007 0.000 1.162 114 Y CA -0.696 57.409 58.100 0.008 0.000 1.174 114 Y CB 1.482 39.947 38.460 0.009 0.000 1.228 114 Y HN -0.015 nan 8.280 nan 0.000 0.473 115 S N 3.057 118.838 115.700 0.134 0.000 2.549 115 S HA 0.520 4.989 4.470 -0.001 0.000 0.297 115 S C -2.461 172.187 174.600 0.081 0.000 1.115 115 S CA -1.332 56.916 58.200 0.080 0.000 1.059 115 S CB 1.163 64.385 63.200 0.037 0.000 1.046 115 S HN 0.376 nan 8.310 nan 0.000 0.506 116 P HA 0.265 nan 4.420 nan 0.000 0.270 116 P C -0.975 176.347 177.300 0.036 0.000 1.227 116 P CA -0.123 63.001 63.100 0.040 0.000 0.788 116 P CB 0.357 32.074 31.700 0.027 0.000 0.926 117 I N 0.748 121.335 120.570 0.028 0.000 2.410 117 I HA 0.191 4.361 4.170 -0.001 0.000 0.286 117 I C 0.004 176.130 176.117 0.015 0.000 1.009 117 I CA -0.432 60.882 61.300 0.024 0.000 1.111 117 I CB 1.692 39.708 38.000 0.027 0.000 1.262 117 I HN 0.195 nan 8.210 nan 0.000 0.443 118 T N 6.321 120.883 114.554 0.014 0.000 2.889 118 T HA 0.414 4.764 4.350 -0.001 0.000 0.291 118 T C 0.174 174.879 174.700 0.007 0.000 0.995 118 T CA -0.312 61.794 62.100 0.010 0.000 1.092 118 T CB 1.322 70.196 68.868 0.010 0.000 0.954 118 T HN 0.198 nan 8.240 nan 0.000 0.506 119 I N 3.267 123.840 120.570 0.005 0.000 2.377 119 I HA 0.270 4.440 4.170 -0.001 0.000 0.282 119 I C 0.767 176.884 176.117 0.000 0.000 1.091 119 I CA -0.195 61.105 61.300 0.001 0.000 1.207 119 I CB -0.195 37.804 38.000 -0.002 0.000 1.429 119 I HN 0.550 nan 8.210 nan 0.000 0.491 120 S N 2.596 118.296 115.700 0.000 0.000 2.671 120 S HA 0.234 4.704 4.470 -0.001 0.000 0.272 120 S C 1.499 176.097 174.600 -0.003 0.000 1.174 120 S CA -0.413 57.787 58.200 -0.000 0.000 1.004 120 S CB 1.116 64.317 63.200 0.001 0.000 1.077 120 S HN 0.671 nan 8.310 nan 0.000 0.553 121 S N 0.706 116.404 115.700 -0.003 0.000 2.447 121 S HA -0.093 4.377 4.470 -0.001 0.000 0.233 121 S C 0.995 175.591 174.600 -0.006 0.000 1.006 121 S CA 0.855 59.052 58.200 -0.005 0.000 0.957 121 S CB -0.429 62.769 63.200 -0.004 0.000 0.773 121 S HN 0.661 nan 8.310 nan 0.000 0.507 122 E N 1.463 121.660 120.200 -0.005 0.000 2.478 122 E HA 0.167 4.516 4.350 -0.001 0.000 0.194 122 E C -0.106 176.490 176.600 -0.007 0.000 1.045 122 E CA 0.239 56.636 56.400 -0.006 0.000 0.868 122 E CB -0.015 29.683 29.700 -0.004 0.000 0.885 122 E HN 0.533 nan 8.360 nan 0.000 0.505 123 D N 0.748 121.143 120.400 -0.008 0.000 2.268 123 D HA 0.248 4.888 4.640 -0.001 0.000 0.249 123 D C -0.179 176.112 176.300 -0.014 0.000 1.008 123 D CA -0.239 53.756 54.000 -0.009 0.000 0.939 123 D CB 1.836 42.632 40.800 -0.006 0.000 1.170 123 D HN -0.029 nan 8.370 nan 0.000 0.468 124 T N -0.793 113.750 114.554 -0.018 0.000 2.809 124 T HA 0.487 4.836 4.350 -0.001 0.000 0.284 124 T C -0.420 174.263 174.700 -0.028 0.000 0.992 124 T CA -0.865 61.220 62.100 -0.025 0.000 0.957 124 T CB 1.197 70.048 68.868 -0.028 0.000 0.942 124 T HN 0.107 nan 8.240 nan 0.000 0.439 125 L N 2.089 123.292 121.223 -0.032 0.000 2.322 125 L HA 0.759 5.099 4.340 -0.001 0.000 0.279 125 L C -0.959 175.869 176.870 -0.069 0.000 1.036 125 L CA -0.096 54.723 54.840 -0.034 0.000 0.807 125 L CB 1.400 43.442 42.059 -0.027 0.000 1.226 125 L HN 0.743 nan 8.230 nan 0.000 0.433 126 D N 3.373 123.723 120.400 -0.083 0.000 2.602 126 D HA 0.294 4.934 4.640 -0.001 0.000 0.245 126 D C -1.430 174.696 176.300 -0.290 0.000 1.325 126 D CA -0.107 53.752 54.000 -0.234 0.000 0.952 126 D CB 2.286 42.951 40.800 -0.226 0.000 1.317 126 D HN 0.279 nan 8.370 nan 0.000 0.577 127 V N 4.441 124.163 119.914 -0.319 0.000 2.407 127 V HA 0.268 4.387 4.120 -0.001 0.000 0.278 127 V C 0.665 176.553 176.094 -0.343 0.000 1.037 127 V CA -0.250 61.942 62.300 -0.181 0.000 0.900 127 V CB 1.049 32.825 31.823 -0.078 0.000 0.983 127 V HN 0.448 nan 8.190 nan 0.000 0.459 128 F N 2.556 122.581 119.950 0.124 0.000 2.695 128 F HA 0.600 5.127 4.527 -0.001 0.000 0.303 128 F C 1.250 177.162 175.800 0.186 0.000 1.091 128 F CA 0.421 58.522 58.000 0.169 0.000 1.300 128 F CB 0.610 39.759 39.000 0.248 0.000 1.071 128 F HN 0.699 nan 8.300 nan 0.000 0.578 129 G N -0.321 108.611 108.800 0.221 0.000 2.350 129 G HA2 0.334 4.294 3.960 -0.001 0.000 0.305 129 G HA3 0.334 4.294 3.960 -0.001 0.000 0.305 129 G C -2.055 172.875 174.900 0.050 0.000 1.479 129 G CA -1.065 44.110 45.100 0.125 0.000 0.949 129 G HN -0.194 nan 8.290 nan 0.000 0.651 130 V N 0.585 120.500 119.914 0.001 0.000 2.427 130 V HA 0.506 4.626 4.120 -0.001 0.000 0.286 130 V C 0.734 176.790 176.094 -0.063 0.000 1.034 130 V CA -0.744 61.543 62.300 -0.021 0.000 0.893 130 V CB 1.545 33.357 31.823 -0.018 0.000 0.982 130 V HN 0.730 nan 8.190 nan 0.000 0.452 131 V N 6.651 126.528 119.914 -0.062 0.000 2.470 131 V HA 0.127 4.247 4.120 -0.001 0.000 0.276 131 V C 1.159 177.185 176.094 -0.113 0.000 1.040 131 V CA 0.409 62.659 62.300 -0.083 0.000 1.008 131 V CB 0.818 32.611 31.823 -0.050 0.000 0.990 131 V HN 0.876 nan 8.190 nan 0.000 0.477 132 I N 1.297 121.758 120.570 -0.182 0.000 3.526 132 I HA 0.385 4.554 4.170 -0.001 0.000 0.294 132 I C 0.650 176.427 176.117 -0.566 0.000 1.229 132 I CA 0.284 61.370 61.300 -0.358 0.000 1.408 132 I CB 0.162 37.905 38.000 -0.429 0.000 1.127 132 I HN 0.587 nan 8.210 nan 0.000 0.439 133 H N -0.148 118.911 119.070 -0.018 0.000 3.016 133 H HA 0.694 5.250 4.556 -0.000 0.000 0.362 133 H C -1.351 173.967 175.328 -0.018 0.000 1.233 133 H CA -0.833 55.204 56.048 -0.018 0.000 1.124 133 H CB 2.660 32.409 29.762 -0.020 0.000 1.850 133 H HN -0.172 nan 8.280 nan 0.000 0.549 134 V N 2.423 122.416 119.914 0.130 0.000 2.540 134 V HA 0.304 4.423 4.120 -0.001 0.000 0.302 134 V C -0.657 175.459 176.094 0.037 0.000 1.035 134 V CA -0.775 61.560 62.300 0.059 0.000 0.873 134 V CB 1.832 33.676 31.823 0.034 0.000 0.992 134 V HN 0.459 nan 8.190 nan 0.000 0.428 135 V N 5.551 125.471 119.914 0.011 0.000 2.313 135 V HA 0.384 4.504 4.120 -0.001 0.000 0.278 135 V C 0.102 176.182 176.094 -0.024 0.000 1.017 135 V CA -0.850 61.436 62.300 -0.023 0.000 0.823 135 V CB 1.146 32.933 31.823 -0.059 0.000 1.010 135 V HN 0.798 nan 8.190 nan 0.000 0.443 136 K N 3.770 124.158 120.400 -0.020 0.000 2.201 136 K HA 0.767 5.086 4.320 -0.001 0.000 0.278 136 K C -0.001 176.585 176.600 -0.023 0.000 1.027 136 K CA -0.283 55.994 56.287 -0.016 0.000 0.909 136 K CB 2.130 34.624 32.500 -0.010 0.000 1.062 136 K HN 0.686 nan 8.250 nan 0.000 0.465 137 A N 3.502 126.309 122.820 -0.021 0.000 2.304 137 A HA 0.420 4.740 4.320 -0.001 0.000 0.301 137 A C 0.627 178.201 177.584 -0.017 0.000 1.132 137 A CA -0.536 51.487 52.037 -0.024 0.000 0.819 137 A CB 0.458 19.444 19.000 -0.024 0.000 1.094 137 A HN 0.854 nan 8.150 nan 0.000 0.492 138 M N 0.911 120.501 119.600 -0.018 0.000 2.379 138 M HA 0.303 4.783 4.480 -0.001 0.000 0.268 138 M C 0.927 177.220 176.300 -0.012 0.000 1.185 138 M CA 1.004 56.296 55.300 -0.013 0.000 1.121 138 M CB -0.157 32.434 32.600 -0.014 0.000 1.608 138 M HN 1.235 nan 8.290 nan 0.000 0.569 139 R N 0.000 120.492 120.500 -0.014 0.000 2.786 139 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 139 R CA 0.000 56.093 56.100 -0.012 0.000 0.921 139 R CB 0.000 nan 30.300 nan 0.000 0.687 139 R HN 0.000 nan 8.270 nan 0.000 0.535