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 2p44_1_B DATA FIRST_RESID -1 DATA SEQUENCE GSQVQLVESG GGLVQAGGSL RLScAASGYA YTYIYXGWFR QAPGKEREGV DATA SEQUENCE AAXDSGGGGT LYADSVKGRX TISRDKGKNT VYLQXDSXKP EDTATYYcAA DATA SEQUENCE GGYELRDRTY GQWGQGTQVT VSS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 -1 G C 0.000 174.915 174.900 0.025 0.000 0.946 -1 G CA 0.000 45.112 45.100 0.021 0.000 0.502 0 S N 1.138 116.854 115.700 0.026 0.000 2.419 0 S HA -0.056 4.415 4.470 0.001 0.000 0.235 0 S C 0.856 175.485 174.600 0.049 0.000 1.019 0 S CA 0.874 59.093 58.200 0.031 0.000 0.982 0 S CB -0.032 63.184 63.200 0.028 0.000 0.789 0 S HN 0.547 nan 8.310 nan 0.000 0.490 1 Q N 0.976 120.807 119.800 0.052 0.000 2.214 1 Q HA 0.551 4.892 4.340 0.001 0.000 0.251 1 Q C -0.654 175.396 176.000 0.084 0.000 0.936 1 Q CA -0.611 55.232 55.803 0.066 0.000 0.894 1 Q CB 1.821 30.592 28.738 0.055 0.000 1.252 1 Q HN 0.160 nan 8.270 nan 0.000 0.448 2 V N 2.310 122.288 119.914 0.106 0.000 2.498 2 V HA 0.163 4.284 4.120 0.001 0.000 0.279 2 V C 0.049 176.197 176.094 0.091 0.000 1.048 2 V CA -0.251 62.126 62.300 0.128 0.000 0.967 2 V CB 0.956 32.883 31.823 0.173 0.000 0.988 2 V HN 0.614 nan 8.190 nan 0.000 0.473 3 Q N 4.598 124.448 119.800 0.083 0.000 2.340 3 Q HA 0.573 4.914 4.340 0.001 0.000 0.268 3 Q C -1.295 174.733 176.000 0.046 0.000 1.031 3 Q CA -0.652 55.187 55.803 0.060 0.000 0.804 3 Q CB 2.731 31.501 28.738 0.053 0.000 1.286 3 Q HN 0.607 nan 8.270 nan 0.000 0.448 4 L N 2.892 124.126 121.223 0.018 0.000 2.272 4 L HA 0.366 4.707 4.340 0.001 0.000 0.284 4 L C -0.482 176.388 176.870 -0.001 0.000 1.045 4 L CA -0.795 54.033 54.840 -0.020 0.000 0.842 4 L CB 0.856 42.858 42.059 -0.094 0.000 1.224 4 L HN 0.317 nan 8.230 nan 0.000 0.430 5 V N 3.582 123.501 119.914 0.009 0.000 2.427 5 V HA 0.133 4.254 4.120 0.001 0.000 0.268 5 V C 0.382 176.491 176.094 0.025 0.000 1.046 5 V CA -0.369 61.945 62.300 0.023 0.000 0.970 5 V CB 1.035 32.873 31.823 0.025 0.000 1.001 5 V HN 0.698 nan 8.190 nan 0.000 0.476 6 E N 3.221 123.455 120.200 0.057 0.000 2.204 6 E HA 0.670 5.021 4.350 0.001 0.000 0.276 6 E C -0.382 176.267 176.600 0.082 0.000 0.974 6 E CA -0.378 56.092 56.400 0.116 0.000 0.815 6 E CB 1.859 31.666 29.700 0.178 0.000 1.119 6 E HN 0.812 nan 8.360 nan 0.000 0.393 7 S N 0.847 116.590 115.700 0.070 0.000 2.651 7 S HA 0.900 5.371 4.470 0.001 0.000 0.279 7 S C 0.291 174.887 174.600 -0.006 0.000 1.148 7 S CA -0.327 57.887 58.200 0.024 0.000 0.837 7 S CB 1.848 65.054 63.200 0.009 0.000 1.138 7 S HN 0.913 nan 8.310 nan 0.000 0.478 8 G N -0.032 108.754 108.800 -0.022 0.000 2.568 8 G HA2 0.388 4.348 3.960 0.001 0.000 0.222 8 G HA3 0.388 4.348 3.960 0.001 0.000 0.222 8 G C 0.726 175.577 174.900 -0.081 0.000 1.321 8 G CA 0.297 45.364 45.100 -0.056 0.000 0.893 8 G HN 2.773 nan 8.290 nan 0.000 0.569 9 G N -1.806 106.912 108.800 -0.136 0.000 2.698 9 G HA2 0.438 4.398 3.960 0.001 0.000 0.233 9 G HA3 0.438 4.398 3.960 0.001 0.000 0.233 9 G C 1.154 175.998 174.900 -0.094 0.000 1.352 9 G CA 1.334 46.343 45.100 -0.152 0.000 0.879 9 G HN 3.339 nan 8.290 nan 0.000 0.567 10 G N -2.136 106.619 108.800 -0.075 0.000 2.445 10 G HA2 0.332 4.292 3.960 0.001 0.000 0.212 10 G HA3 0.332 4.292 3.960 0.001 0.000 0.212 10 G C -0.328 174.546 174.900 -0.044 0.000 1.217 10 G CA 0.316 45.390 45.100 -0.045 0.000 1.002 10 G HN 2.241 nan 8.290 nan 0.000 0.574 11 L N 0.400 121.604 121.223 -0.032 0.000 2.305 11 L HA 0.841 5.182 4.340 0.001 0.000 0.281 11 L C 0.344 177.195 176.870 -0.033 0.000 1.085 11 L CA -0.248 54.576 54.840 -0.025 0.000 0.813 11 L CB 1.150 43.199 42.059 -0.017 0.000 1.157 11 L HN 1.458 nan 8.230 nan 0.000 0.436 12 V N 4.503 124.398 119.914 -0.032 0.000 3.178 12 V HA 0.457 4.578 4.120 0.001 0.000 0.302 12 V C -0.879 175.200 176.094 -0.025 0.000 1.262 12 V CA -0.681 61.599 62.300 -0.034 0.000 1.030 12 V CB 2.559 34.352 31.823 -0.051 0.000 1.074 12 V HN 0.876 nan 8.190 nan 0.000 0.438 13 Q N 2.524 122.310 119.800 -0.023 0.000 2.340 13 Q HA 0.697 5.038 4.340 0.001 0.000 0.249 13 Q C 0.273 176.261 176.000 -0.019 0.000 0.957 13 Q CA 0.484 56.276 55.803 -0.018 0.000 0.882 13 Q CB 1.219 29.947 28.738 -0.016 0.000 1.235 13 Q HN 1.109 nan 8.270 nan 0.000 0.439 14 A N 1.307 124.119 122.820 -0.014 0.000 2.567 14 A HA 0.374 4.695 4.320 0.001 0.000 0.240 14 A C 1.234 178.809 177.584 -0.016 0.000 1.053 14 A CA 0.823 52.852 52.037 -0.013 0.000 0.755 14 A CB -0.846 18.149 19.000 -0.008 0.000 0.978 14 A HN 1.075 nan 8.150 nan 0.000 0.507 15 G N 1.388 110.176 108.800 -0.020 0.000 2.194 15 G HA2 0.004 3.965 3.960 0.001 0.000 0.236 15 G HA3 0.004 3.965 3.960 0.001 0.000 0.236 15 G C 0.946 175.830 174.900 -0.027 0.000 0.987 15 G CA 0.503 45.590 45.100 -0.022 0.000 0.635 15 G HN 1.902 nan 8.290 nan 0.000 0.520 16 G N -0.550 108.232 108.800 -0.031 0.000 2.525 16 G HA2 0.632 4.592 3.960 0.001 0.000 0.287 16 G HA3 0.632 4.592 3.960 0.001 0.000 0.287 16 G C -0.200 174.672 174.900 -0.048 0.000 1.350 16 G CA 0.596 45.674 45.100 -0.036 0.000 1.039 16 G HN 0.952 nan 8.290 nan 0.000 0.513 17 S N -1.294 114.374 115.700 -0.054 0.000 2.541 17 S HA 0.715 5.186 4.470 0.001 0.000 0.280 17 S C -0.887 173.666 174.600 -0.079 0.000 1.112 17 S CA -0.370 57.790 58.200 -0.065 0.000 0.925 17 S CB 1.445 64.613 63.200 -0.053 0.000 1.067 17 S HN 0.460 nan 8.310 nan 0.000 0.479 18 L N 1.698 122.857 121.223 -0.107 0.000 2.469 18 L HA 0.629 4.969 4.340 0.001 0.000 0.256 18 L C -0.662 176.121 176.870 -0.146 0.000 1.006 18 L CA -0.745 54.019 54.840 -0.127 0.000 0.832 18 L CB 2.461 44.416 42.059 -0.173 0.000 1.421 18 L HN 0.485 nan 8.230 nan 0.000 0.410 19 R N 1.823 122.244 120.500 -0.132 0.000 2.480 19 R HA 0.692 5.033 4.340 0.001 0.000 0.306 19 R C -1.709 174.482 176.300 -0.182 0.000 0.958 19 R CA -0.580 55.447 56.100 -0.122 0.000 0.861 19 R CB 1.485 31.773 30.300 -0.020 0.000 1.171 19 R HN 0.543 nan 8.270 nan 0.000 0.445 20 L N 2.717 123.746 121.223 -0.324 0.000 2.322 20 L HA 0.499 4.840 4.340 0.001 0.000 0.279 20 L C 0.045 176.777 176.870 -0.229 0.000 1.036 20 L CA -0.653 53.935 54.840 -0.419 0.000 0.807 20 L CB 1.859 43.308 42.059 -1.017 0.000 1.226 20 L HN 0.707 nan 8.230 nan 0.000 0.433 21 S N 1.648 117.296 115.700 -0.086 0.000 2.548 21 S HA 0.675 5.146 4.470 0.001 0.000 0.286 21 S C -1.102 173.516 174.600 0.031 0.000 1.098 21 S CA -0.701 57.339 58.200 -0.267 0.000 0.930 21 S CB 2.057 64.915 63.200 -0.570 0.000 1.070 21 S HN 0.769 nan 8.310 nan 0.000 0.480 22 c N 2.740 121.294 118.600 -0.077 0.000 2.608 22 c HA 0.895 5.466 4.570 0.001 0.000 0.325 22 c C -0.546 173.483 174.090 -0.101 0.000 1.147 22 c CA 0.243 56.538 56.329 -0.058 0.000 1.359 22 c CB 0.320 42.705 42.510 -0.208 0.000 1.912 22 c HN 1.387 nan 8.230 nan 0.000 0.466 23 A N 4.126 126.917 122.820 -0.049 0.000 2.359 23 A HA 0.872 5.193 4.320 0.001 0.000 0.303 23 A C -0.268 177.330 177.584 0.025 0.000 1.066 23 A CA 0.079 52.119 52.037 0.005 0.000 0.730 23 A CB 1.152 20.167 19.000 0.024 0.000 1.211 23 A HN 2.005 nan 8.150 nan 0.000 0.439 24 A N 1.996 124.856 122.820 0.066 0.000 2.331 24 A HA 0.703 5.024 4.320 0.001 0.000 0.283 24 A C 0.566 178.220 177.584 0.116 0.000 1.142 24 A CA 0.276 52.379 52.037 0.110 0.000 0.812 24 A CB 0.115 19.256 19.000 0.235 0.000 1.074 24 A HN 1.934 nan 8.150 nan 0.000 0.497 25 S N 1.043 116.805 115.700 0.103 0.000 2.566 25 S HA 0.760 5.231 4.470 0.001 0.000 0.298 25 S C 0.644 175.307 174.600 0.106 0.000 1.083 25 S CA 0.095 58.346 58.200 0.087 0.000 0.978 25 S CB 1.537 64.772 63.200 0.058 0.000 1.073 25 S HN 2.532 nan 8.310 nan 0.000 0.491 26 G N 0.131 108.980 108.800 0.080 0.000 2.194 26 G HA2 -0.233 3.728 3.960 0.001 0.000 0.236 26 G HA3 -0.233 3.728 3.960 0.001 0.000 0.236 26 G C -0.372 174.595 174.900 0.112 0.000 0.987 26 G CA 0.148 45.295 45.100 0.079 0.000 0.635 26 G HN 1.054 nan 8.290 nan 0.000 0.520 27 Y N 1.391 121.668 120.300 -0.038 0.000 2.328 27 Y HA 0.649 5.199 4.550 0.001 0.000 0.337 27 Y C 1.106 176.869 175.900 -0.228 0.000 1.008 27 Y CA -0.249 57.779 58.100 -0.121 0.000 1.129 27 Y CB 1.641 39.980 38.460 -0.201 0.000 1.185 27 Y HN 0.272 nan 8.280 nan 0.000 0.476 28 A N 4.984 127.291 122.820 -0.856 0.000 2.169 28 A HA 0.119 4.440 4.320 0.001 0.000 0.212 28 A C -0.476 176.412 177.584 -1.161 0.000 1.153 28 A CA 0.768 52.243 52.037 -0.938 0.000 0.756 28 A CB -0.396 17.950 19.000 -1.090 0.000 0.813 28 A HN 0.706 nan 8.150 nan 0.000 0.471 29 Y N -1.549 118.275 120.300 -0.794 0.000 2.833 29 Y HA 0.537 5.088 4.550 0.001 0.000 0.323 29 Y C 0.484 176.256 175.900 -0.214 0.000 1.220 29 Y CA -1.163 56.664 58.100 -0.454 0.000 1.174 29 Y CB 0.348 38.543 38.460 -0.441 0.000 1.404 29 Y HN -0.187 nan 8.280 nan 0.000 0.607 30 T N 1.010 115.638 114.554 0.123 0.000 2.767 30 T HA 0.307 4.658 4.350 0.001 0.000 0.284 30 T C -1.280 173.524 174.700 0.172 0.000 0.973 30 T CA -0.521 61.653 62.100 0.122 0.000 0.996 30 T CB -0.310 68.615 68.868 0.095 0.000 0.927 30 T HN 0.185 nan 8.240 nan 0.000 0.456 31 Y N 3.149 123.583 120.300 0.223 0.000 2.496 31 Y HA 0.157 4.707 4.550 0.001 0.000 0.334 31 Y C 1.614 177.558 175.900 0.073 0.000 1.080 31 Y CA -0.731 57.430 58.100 0.102 0.000 1.355 31 Y CB -0.213 38.243 38.460 -0.005 0.000 1.193 31 Y HN 0.625 nan 8.280 nan 0.000 0.523 32 I N 1.988 122.690 120.570 0.221 0.000 2.142 32 I HA -0.270 3.900 4.170 0.001 0.000 0.240 32 I C 0.385 176.538 176.117 0.059 0.000 1.078 32 I CA 1.339 62.708 61.300 0.116 0.000 1.343 32 I CB -0.160 37.912 38.000 0.120 0.000 1.046 32 I HN 0.477 nan 8.210 nan 0.000 0.405 36 W N -0.275 120.913 121.300 -0.187 0.000 2.587 36 W HA 0.758 5.419 4.660 0.001 0.000 0.324 36 W C -0.923 175.481 176.519 -0.193 0.000 1.040 36 W CA -0.568 56.761 57.345 -0.027 0.000 1.222 36 W CB 1.939 31.437 29.460 0.063 0.000 1.381 36 W HN 0.344 nan 8.180 nan 0.000 0.483 37 F N 2.284 122.407 119.950 0.289 0.000 2.575 37 F HA 0.700 5.227 4.527 0.001 0.000 0.330 37 F C 0.349 176.294 175.800 0.242 0.000 1.056 37 F CA -1.372 56.774 58.000 0.244 0.000 0.964 37 F CB 1.799 40.984 39.000 0.307 0.000 1.258 37 F HN 0.235 nan 8.300 nan 0.000 0.484 38 R N 0.723 121.359 120.500 0.226 0.000 2.774 38 R HA 0.623 4.964 4.340 0.001 0.000 0.272 38 R C -1.913 174.419 176.300 0.052 0.000 1.000 38 R CA -1.072 54.987 56.100 -0.068 0.000 0.906 38 R CB 2.110 31.951 30.300 -0.764 0.000 1.227 38 R HN 0.691 nan 8.270 nan 0.000 0.468 39 Q N 1.819 121.654 119.800 0.058 0.000 2.347 39 Q HA 0.537 4.877 4.340 0.001 0.000 0.265 39 Q C -1.350 174.648 176.000 -0.004 0.000 1.024 39 Q CA -0.500 55.336 55.803 0.055 0.000 0.731 39 Q CB 2.061 30.877 28.738 0.129 0.000 1.245 39 Q HN 0.790 nan 8.270 nan 0.000 0.472 40 A N 4.854 127.661 122.820 -0.021 0.000 2.322 40 A HA 0.635 4.956 4.320 0.001 0.000 0.269 40 A C -2.342 175.246 177.584 0.007 0.000 1.094 40 A CA -1.430 50.602 52.037 -0.009 0.000 0.807 40 A CB 0.020 19.016 19.000 -0.007 0.000 1.047 40 A HN 0.620 nan 8.150 nan 0.000 0.487 41 P HA 0.189 nan 4.420 nan 0.000 0.263 41 P C 1.023 178.328 177.300 0.008 0.000 1.175 41 P CA 2.018 65.125 63.100 0.011 0.000 0.761 41 P CB 0.438 32.146 31.700 0.013 0.000 0.794 42 G N 1.089 109.892 108.800 0.006 0.000 2.179 42 G HA2 -0.216 3.745 3.960 0.001 0.000 0.260 42 G HA3 -0.216 3.745 3.960 0.001 0.000 0.260 42 G C 0.086 174.988 174.900 0.003 0.000 0.977 42 G CA 0.112 45.214 45.100 0.004 0.000 0.641 42 G HN 0.554 nan 8.290 nan 0.000 0.533 43 K N 0.340 120.742 120.400 0.003 0.000 2.444 43 K HA 0.530 4.850 4.320 0.001 0.000 0.252 43 K C 0.029 176.629 176.600 0.000 0.000 0.993 43 K CA -0.801 55.487 56.287 0.003 0.000 0.847 43 K CB 1.715 34.219 32.500 0.006 0.000 1.340 43 K HN 0.368 nan 8.250 nan 0.000 0.446 44 E N 1.205 121.404 120.200 -0.000 0.000 2.371 44 E HA 0.139 4.490 4.350 0.001 0.000 0.257 44 E C 0.039 176.642 176.600 0.005 0.000 1.134 44 E CA -0.543 55.853 56.400 -0.008 0.000 0.919 44 E CB 0.958 30.653 29.700 -0.008 0.000 1.025 44 E HN 0.240 nan 8.360 nan 0.000 0.438 45 R N 1.612 122.107 120.500 -0.009 0.000 2.640 45 R HA -0.048 4.293 4.340 0.001 0.000 0.270 45 R C -0.352 176.007 176.300 0.099 0.000 1.024 45 R CA 0.498 56.616 56.100 0.030 0.000 1.085 45 R CB 0.362 30.622 30.300 -0.067 0.000 0.963 45 R HN 0.629 nan 8.270 nan 0.000 0.426 46 E N 2.304 122.603 120.200 0.166 0.000 2.340 46 E HA 0.379 4.730 4.350 0.001 0.000 0.273 46 E C -0.887 175.845 176.600 0.219 0.000 0.891 46 E CA -1.250 55.255 56.400 0.175 0.000 0.757 46 E CB 1.486 31.231 29.700 0.075 0.000 1.231 46 E HN 0.657 nan 8.360 nan 0.000 0.439 47 G N 1.017 109.874 108.800 0.094 0.000 2.378 47 G HA2 0.308 4.269 3.960 0.001 0.000 0.255 47 G HA3 0.308 4.269 3.960 0.001 0.000 0.255 47 G C 0.333 175.071 174.900 -0.270 0.000 1.270 47 G CA -0.424 44.389 45.100 -0.477 0.000 0.876 47 G HN 0.346 nan 8.290 nan 0.000 0.521 48 V N 2.187 121.932 119.914 -0.281 0.000 2.627 48 V HA 0.530 4.651 4.120 0.001 0.000 0.239 48 V C 1.323 177.413 176.094 -0.007 0.000 1.077 48 V CA 1.657 63.940 62.300 -0.028 0.000 1.103 48 V CB -0.282 31.618 31.823 0.129 0.000 0.802 48 V HN 1.045 nan 8.190 nan 0.000 0.482 49 A N -1.059 121.706 122.820 -0.093 0.000 2.589 49 A HA 0.915 5.236 4.320 0.001 0.000 0.296 49 A C -0.881 176.600 177.584 -0.171 0.000 1.062 49 A CA 0.201 52.143 52.037 -0.158 0.000 0.686 49 A CB 1.590 20.579 19.000 -0.017 0.000 1.282 49 A HN 0.739 nan 8.150 nan 0.000 0.404 53 S N -1.332 114.286 115.700 -0.137 0.000 2.515 53 S HA 0.149 4.619 4.470 0.001 0.000 0.231 53 S C 1.755 176.339 174.600 -0.027 0.000 0.987 53 S CA 0.728 58.907 58.200 -0.035 0.000 0.936 53 S CB -0.478 62.729 63.200 0.012 0.000 0.766 53 S HN 0.783 nan 8.310 nan 0.000 0.528 54 G N 0.250 109.021 108.800 -0.048 0.000 3.042 54 G HA2 0.450 4.411 3.960 0.001 0.000 0.212 54 G HA3 0.450 4.411 3.960 0.001 0.000 0.212 54 G C 0.997 175.881 174.900 -0.026 0.000 1.166 54 G CA -0.049 45.035 45.100 -0.027 0.000 0.767 54 G HN 1.221 nan 8.290 nan 0.000 0.546 55 G N -1.598 107.179 108.800 -0.038 0.000 2.157 55 G HA2 0.048 4.009 3.960 0.001 0.000 0.239 55 G HA3 0.048 4.009 3.960 0.001 0.000 0.239 55 G C 0.637 175.521 174.900 -0.027 0.000 0.982 55 G CA 0.203 45.291 45.100 -0.021 0.000 0.650 55 G HN 1.095 nan 8.290 nan 0.000 0.527 56 G N -1.932 106.836 108.800 -0.054 0.000 3.107 56 G HA2 0.661 4.622 3.960 0.001 0.000 0.232 56 G HA3 0.661 4.622 3.960 0.001 0.000 0.232 56 G C 1.247 176.106 174.900 -0.067 0.000 1.339 56 G CA 0.686 45.763 45.100 -0.038 0.000 1.033 56 G HN 1.831 nan 8.290 nan 0.000 0.567 57 G N -1.016 107.777 108.800 -0.011 0.000 2.283 57 G HA2 -0.196 3.764 3.960 0.001 0.000 0.280 57 G HA3 -0.196 3.764 3.960 0.001 0.000 0.280 57 G C 0.411 175.359 174.900 0.081 0.000 1.029 57 G CA 0.742 45.878 45.100 0.060 0.000 0.840 57 G HN 0.951 nan 8.290 nan 0.000 0.505 58 T N 0.398 114.961 114.554 0.015 0.000 2.851 58 T HA 0.556 4.907 4.350 0.001 0.000 0.298 58 T C 0.465 175.104 174.700 -0.102 0.000 0.977 58 T CA 0.260 62.327 62.100 -0.056 0.000 1.126 58 T CB 1.288 70.134 68.868 -0.037 0.000 0.916 58 T HN 0.382 nan 8.240 nan 0.000 0.529 59 L N 3.046 124.125 121.223 -0.241 0.000 2.422 59 L HA 0.606 4.947 4.340 0.001 0.000 0.264 59 L C -1.295 175.323 176.870 -0.420 0.000 0.984 59 L CA -1.129 53.586 54.840 -0.208 0.000 0.819 59 L CB 1.893 43.878 42.059 -0.124 0.000 1.330 59 L HN 0.597 nan 8.230 nan 0.000 0.410 60 Y N 0.417 120.715 120.300 -0.003 0.000 2.536 60 Y HA 0.654 5.204 4.550 0.001 0.000 0.347 60 Y C 0.439 176.327 175.900 -0.020 0.000 1.000 60 Y CA -0.876 57.218 58.100 -0.009 0.000 1.051 60 Y CB 2.035 40.497 38.460 0.004 0.000 1.259 60 Y HN 0.611 nan 8.280 nan 0.000 0.468 61 A N 1.174 124.078 122.820 0.139 0.000 2.540 61 A HA -0.023 4.298 4.320 0.001 0.000 0.239 61 A C 1.123 178.764 177.584 0.095 0.000 1.061 61 A CA 0.481 52.567 52.037 0.082 0.000 0.758 61 A CB -0.118 18.917 19.000 0.060 0.000 0.991 61 A HN 1.025 nan 8.150 nan 0.000 0.502 62 D N 1.522 121.959 120.400 0.062 0.000 2.158 62 D HA -0.197 4.444 4.640 0.001 0.000 0.197 62 D C 2.077 178.394 176.300 0.029 0.000 0.995 62 D CA 2.271 56.298 54.000 0.045 0.000 0.846 62 D CB 0.089 40.908 40.800 0.032 0.000 0.941 62 D HN 0.647 nan 8.370 nan 0.000 0.456 63 S N -0.796 114.921 115.700 0.030 0.000 2.515 63 S HA -0.106 4.365 4.470 0.001 0.000 0.231 63 S C 1.852 176.460 174.600 0.014 0.000 0.987 63 S CA 0.945 59.156 58.200 0.020 0.000 0.936 63 S CB -0.005 63.210 63.200 0.024 0.000 0.766 63 S HN 0.315 nan 8.310 nan 0.000 0.528 64 V N -2.778 117.148 119.914 0.021 0.000 3.605 64 V HA 0.424 4.545 4.120 0.001 0.000 0.284 64 V C 0.499 176.539 176.094 -0.089 0.000 1.386 64 V CA -0.565 61.735 62.300 -0.000 0.000 1.053 64 V CB -0.696 31.163 31.823 0.059 0.000 0.857 64 V HN 0.254 nan 8.190 nan 0.000 0.436 65 K N 1.466 121.806 120.400 -0.099 0.000 2.484 65 K HA 0.346 4.667 4.320 0.001 0.000 0.280 65 K C 1.352 177.831 176.600 -0.202 0.000 1.013 65 K CA 1.288 57.441 56.287 -0.223 0.000 1.029 65 K CB 0.151 32.599 32.500 -0.088 0.000 0.902 65 K HN 0.824 nan 8.250 nan 0.000 0.481 66 G N 3.195 111.830 108.800 -0.274 0.000 2.179 66 G HA2 -0.295 3.666 3.960 0.001 0.000 0.260 66 G HA3 -0.295 3.666 3.960 0.001 0.000 0.260 66 G C -0.002 174.815 174.900 -0.140 0.000 0.977 66 G CA 0.499 45.496 45.100 -0.171 0.000 0.641 66 G HN 0.640 nan 8.290 nan 0.000 0.533 70 I N 3.400 124.175 120.570 0.341 0.000 2.488 70 I HA 0.768 4.939 4.170 0.001 0.000 0.299 70 I C -0.036 176.189 176.117 0.180 0.000 0.984 70 I CA 0.061 61.500 61.300 0.231 0.000 1.250 70 I CB 0.934 39.034 38.000 0.166 0.000 1.389 70 I HN 0.817 nan 8.210 nan 0.000 0.488 71 S N 6.104 121.919 115.700 0.191 0.000 2.588 71 S HA 0.605 5.075 4.470 0.001 0.000 0.275 71 S C -0.157 174.553 174.600 0.184 0.000 1.130 71 S CA -0.899 57.383 58.200 0.137 0.000 0.855 71 S CB 2.309 65.550 63.200 0.067 0.000 1.116 71 S HN 0.769 nan 8.310 nan 0.000 0.472 72 R N -0.305 120.270 120.500 0.125 0.000 2.556 72 R HA 0.125 4.465 4.340 0.001 0.000 0.276 72 R C 0.086 176.445 176.300 0.098 0.000 0.931 72 R CA 0.603 56.790 56.100 0.145 0.000 1.061 72 R CB 0.080 30.438 30.300 0.096 0.000 1.432 72 R HN 0.829 nan 8.270 nan 0.000 0.547 73 D N 1.251 121.676 120.400 0.042 0.000 2.403 73 D HA -0.174 4.467 4.640 0.001 0.000 0.227 73 D C 0.733 177.035 176.300 0.003 0.000 0.995 73 D CA 0.841 54.849 54.000 0.014 0.000 0.928 73 D CB -0.020 40.775 40.800 -0.008 0.000 0.887 73 D HN 0.000 nan 8.370 nan 0.000 0.529 74 K N 0.382 120.784 120.400 0.003 0.000 3.000 74 K HA 0.438 4.759 4.320 0.001 0.000 0.239 74 K C -0.124 176.542 176.600 0.110 0.000 1.269 74 K CA -0.022 56.270 56.287 0.008 0.000 1.220 74 K CB -0.395 32.024 32.500 -0.135 0.000 1.645 74 K HN 0.257 nan 8.250 nan 0.000 0.423 75 G N 1.138 109.992 108.800 0.090 0.000 2.381 75 G HA2 -0.151 3.810 3.960 0.001 0.000 0.672 75 G HA3 -0.151 3.810 3.960 0.001 0.000 0.672 75 G C -1.633 173.322 174.900 0.092 0.000 1.324 75 G CA -1.054 44.100 45.100 0.090 0.000 0.975 75 G HN 0.237 nan 8.290 nan 0.000 0.593 76 K N 0.794 121.240 120.400 0.076 0.000 2.379 76 K HA 0.272 4.592 4.320 0.001 0.000 0.284 76 K C 0.615 177.278 176.600 0.105 0.000 1.044 76 K CA 0.258 56.591 56.287 0.077 0.000 0.974 76 K CB -0.073 32.456 32.500 0.049 0.000 0.962 76 K HN 0.647 nan 8.250 nan 0.000 0.474 77 N N 1.843 120.624 118.700 0.134 0.000 2.740 77 N HA -0.161 4.579 4.740 0.001 0.000 0.248 77 N C -0.955 174.635 175.510 0.134 0.000 1.062 77 N CA 1.571 54.729 53.050 0.180 0.000 0.704 77 N CB -1.560 37.075 38.487 0.246 0.000 0.968 77 N HN 0.828 nan 8.380 nan 0.000 0.547 78 T N -3.874 110.760 114.554 0.134 0.000 2.912 78 T HA 0.791 5.142 4.350 0.001 0.000 0.288 78 T C -0.093 174.710 174.700 0.172 0.000 1.030 78 T CA -0.841 61.344 62.100 0.141 0.000 1.020 78 T CB 2.995 72.006 68.868 0.239 0.000 1.056 78 T HN 0.082 nan 8.240 nan 0.000 0.480 79 V N 2.219 122.227 119.914 0.156 0.000 2.891 79 V HA 0.653 4.774 4.120 0.001 0.000 0.304 79 V C -2.210 174.127 176.094 0.405 0.000 1.171 79 V CA -0.865 61.595 62.300 0.267 0.000 0.943 79 V CB 1.882 33.762 31.823 0.095 0.000 1.037 79 V HN 1.024 nan 8.190 nan 0.000 0.427 80 Y N 5.109 125.621 120.300 0.354 0.000 2.536 80 Y HA 0.796 5.347 4.550 0.001 0.000 0.347 80 Y C -0.609 175.392 175.900 0.168 0.000 1.000 80 Y CA -0.929 57.334 58.100 0.273 0.000 1.051 80 Y CB 2.383 40.919 38.460 0.127 0.000 1.259 80 Y HN 0.585 nan 8.280 nan 0.000 0.468 81 L N 3.139 124.362 121.223 0.001 0.000 2.406 81 L HA 0.462 4.803 4.340 0.001 0.000 0.270 81 L C -0.641 176.128 176.870 -0.168 0.000 0.982 81 L CA -0.460 54.260 54.840 -0.201 0.000 0.843 81 L CB 1.272 42.884 42.059 -0.745 0.000 1.225 81 L HN 0.689 nan 8.230 nan 0.000 0.412 88 P HA -0.288 nan 4.420 nan 0.000 0.217 88 P C 0.811 178.127 177.300 0.027 0.000 1.151 88 P CA 1.488 64.598 63.100 0.016 0.000 0.849 88 P CB 0.172 31.879 31.700 0.011 0.000 0.787 89 E N -0.785 119.431 120.200 0.027 0.000 2.401 89 E HA -0.175 4.175 4.350 0.001 0.000 0.199 89 E C 0.672 177.304 176.600 0.054 0.000 1.023 89 E CA 0.993 57.413 56.400 0.033 0.000 0.859 89 E CB -0.879 28.836 29.700 0.026 0.000 0.780 89 E HN 0.335 nan 8.360 nan 0.000 0.523 90 D N 1.436 121.880 120.400 0.073 0.000 2.355 90 D HA -0.004 4.637 4.640 0.001 0.000 0.218 90 D C 0.017 176.432 176.300 0.193 0.000 1.004 90 D CA 0.395 54.481 54.000 0.144 0.000 0.880 90 D CB -0.016 40.856 40.800 0.119 0.000 0.911 90 D HN 0.033 nan 8.370 nan 0.000 0.528 91 T N 1.509 116.132 114.554 0.115 0.000 2.831 91 T HA 0.397 4.748 4.350 0.001 0.000 0.291 91 T C 0.240 175.008 174.700 0.113 0.000 0.981 91 T CA 0.142 62.310 62.100 0.113 0.000 1.174 91 T CB 0.662 69.565 68.868 0.059 0.000 0.929 91 T HN 0.160 nan 8.240 nan 0.000 0.532 92 A N 3.264 126.178 122.820 0.158 0.000 2.522 92 A HA 0.606 4.926 4.320 0.001 0.000 0.291 92 A C -0.319 177.307 177.584 0.069 0.000 1.039 92 A CA -1.031 51.026 52.037 0.033 0.000 0.643 92 A CB 0.779 19.659 19.000 -0.200 0.000 1.310 92 A HN 0.536 nan 8.150 nan 0.000 0.436 93 T N 1.640 116.172 114.554 -0.036 0.000 2.749 93 T HA 0.529 4.879 4.350 0.001 0.000 0.295 93 T C -1.058 173.499 174.700 -0.238 0.000 0.936 93 T CA 0.749 62.783 62.100 -0.110 0.000 1.060 93 T CB -0.305 68.455 68.868 -0.180 0.000 0.904 93 T HN 0.320 nan 8.240 nan 0.000 0.500 94 Y N 2.269 122.459 120.300 -0.184 0.000 2.342 94 Y HA 0.481 5.032 4.550 0.002 0.000 0.334 94 Y C -0.369 175.533 175.900 0.003 0.000 1.067 94 Y CA -0.982 57.140 58.100 0.036 0.000 1.128 94 Y CB 1.018 39.530 38.460 0.087 0.000 1.200 94 Y HN 0.568 nan 8.280 nan 0.000 0.464 95 Y N 1.303 121.922 120.300 0.531 0.000 2.391 95 Y HA 0.386 4.937 4.550 0.001 0.000 0.341 95 Y C -0.016 175.982 175.900 0.162 0.000 0.965 95 Y CA -1.141 57.192 58.100 0.389 0.000 1.067 95 Y CB 1.314 40.035 38.460 0.435 0.000 1.199 95 Y HN 0.642 nan 8.280 nan 0.000 0.450 96 c N 3.253 121.747 118.600 -0.178 0.000 2.644 96 c HA 0.838 5.409 4.570 0.001 0.000 0.417 96 c C 0.306 174.102 174.090 -0.489 0.000 1.304 96 c CA -0.035 55.829 56.329 -0.775 0.000 2.035 96 c CB -1.332 40.691 42.510 -0.811 0.000 2.673 96 c HN 0.890 nan 8.230 nan 0.000 0.602 97 A N 3.847 126.249 122.820 -0.697 0.000 2.539 97 A HA 0.948 5.269 4.320 0.001 0.000 0.296 97 A C -0.892 176.322 177.584 -0.618 0.000 1.073 97 A CA 0.043 51.501 52.037 -0.966 0.000 0.700 97 A CB 1.411 19.324 19.000 -1.813 0.000 1.296 97 A HN 2.031 nan 8.150 nan 0.000 0.405 98 A N -0.468 122.038 122.820 -0.525 0.000 2.515 98 A HA 0.804 5.124 4.320 0.001 0.000 0.298 98 A C 0.621 177.875 177.584 -0.550 0.000 1.059 98 A CA 0.049 51.760 52.037 -0.543 0.000 0.698 98 A CB 0.999 19.289 19.000 -1.183 0.000 1.289 98 A HN 2.781 nan 8.150 nan 0.000 0.404 99 G N -0.075 108.493 108.800 -0.386 0.000 2.157 99 G HA2 0.133 4.094 3.960 0.001 0.000 0.239 99 G HA3 0.133 4.094 3.960 0.001 0.000 0.239 99 G C 0.876 175.560 174.900 -0.360 0.000 0.982 99 G CA 0.746 45.722 45.100 -0.206 0.000 0.650 99 G HN 1.936 nan 8.290 nan 0.000 0.527 100 G N -1.053 107.190 108.800 -0.929 0.000 2.849 100 G HA2 0.642 4.602 3.960 0.001 0.000 0.174 100 G HA3 0.642 4.602 3.960 0.001 0.000 0.174 100 G C -0.792 173.723 174.900 -0.642 0.000 1.370 100 G CA -0.420 43.952 45.100 -1.213 0.000 1.040 100 G HN 1.026 nan 8.290 nan 0.000 0.582 101 Y N 0.343 120.205 120.300 -0.730 0.000 2.396 101 Y HA 0.403 4.954 4.550 0.001 0.000 0.332 101 Y C 0.503 176.061 175.900 -0.570 0.000 1.034 101 Y CA -0.542 57.232 58.100 -0.544 0.000 1.057 101 Y CB 0.801 39.103 38.460 -0.263 0.000 1.220 101 Y HN 0.996 nan 8.280 nan 0.000 0.440 102 E N 2.545 121.797 120.200 -1.579 0.000 3.303 102 E HA -0.334 4.017 4.350 0.001 0.000 0.309 102 E C -0.446 175.958 176.600 -0.328 0.000 1.470 102 E CA 1.573 57.357 56.400 -1.026 0.000 1.869 102 E CB -0.942 28.192 29.700 -0.943 0.000 1.914 102 E HN 0.740 nan 8.360 nan 0.000 0.498 103 L N 0.665 121.791 121.223 -0.162 0.000 2.872 103 L HA 0.219 4.560 4.340 0.001 0.000 0.245 103 L C 0.418 177.434 176.870 0.242 0.000 1.211 103 L CA -0.088 54.731 54.840 -0.035 0.000 1.013 103 L CB 0.050 42.029 42.059 -0.134 0.000 1.326 103 L HN 0.138 nan 8.230 nan 0.000 0.525 104 R N 1.020 121.685 120.500 0.274 0.000 2.308 104 R HA 0.012 4.353 4.340 0.001 0.000 0.325 104 R C 0.989 177.524 176.300 0.393 0.000 1.161 104 R CA -0.261 56.000 56.100 0.268 0.000 1.022 104 R CB 0.408 30.798 30.300 0.150 0.000 1.091 104 R HN 0.162 nan 8.270 nan 0.000 0.497 105 D N 2.434 123.045 120.400 0.352 0.000 2.178 105 D HA -0.217 4.424 4.640 0.001 0.000 0.201 105 D C 1.031 177.456 176.300 0.208 0.000 0.980 105 D CA 1.183 55.261 54.000 0.130 0.000 0.842 105 D CB 0.076 40.787 40.800 -0.149 0.000 0.948 105 D HN 0.320 nan 8.370 nan 0.000 0.472 106 R N -0.101 120.480 120.500 0.135 0.000 2.193 106 R HA -0.059 4.282 4.340 0.001 0.000 0.229 106 R C 2.093 178.456 176.300 0.104 0.000 1.110 106 R CA 1.659 57.814 56.100 0.092 0.000 0.988 106 R CB -0.536 29.794 30.300 0.049 0.000 0.871 106 R HN 0.501 nan 8.270 nan 0.000 0.458 107 T N -2.973 111.645 114.554 0.107 0.000 3.088 107 T HA -0.012 4.339 4.350 0.001 0.000 0.259 107 T C 0.358 174.972 174.700 -0.143 0.000 1.122 107 T CA 0.175 62.263 62.100 -0.021 0.000 1.095 107 T CB -0.057 68.771 68.868 -0.066 0.000 0.930 107 T HN -0.006 nan 8.240 nan 0.000 0.508 108 Y N 1.050 121.328 120.300 -0.037 0.000 2.327 108 Y HA 0.591 5.142 4.550 0.001 0.000 0.336 108 Y C 1.502 177.350 175.900 -0.087 0.000 1.035 108 Y CA -0.472 57.498 58.100 -0.215 0.000 1.165 108 Y CB 1.477 39.560 38.460 -0.628 0.000 1.181 108 Y HN 0.129 nan 8.280 nan 0.000 0.494 109 G N 2.112 110.875 108.800 -0.061 0.000 3.044 109 G HA2 0.060 4.020 3.960 0.001 0.000 0.223 109 G HA3 0.060 4.020 3.960 0.001 0.000 0.223 109 G C 0.108 175.018 174.900 0.016 0.000 1.123 109 G CA -0.017 45.104 45.100 0.035 0.000 0.765 109 G HN 0.387 nan 8.290 nan 0.000 0.546 110 Q N -0.344 119.322 119.800 -0.223 0.000 2.337 110 Q HA 0.444 4.785 4.340 0.001 0.000 0.270 110 Q C -1.826 173.921 176.000 -0.421 0.000 1.043 110 Q CA -0.450 55.225 55.803 -0.214 0.000 0.794 110 Q CB 2.402 30.935 28.738 -0.342 0.000 1.281 110 Q HN 0.327 nan 8.270 nan 0.000 0.446 111 W N 0.234 121.458 121.300 -0.127 0.000 2.883 111 W HA 0.588 5.249 4.660 0.001 0.000 0.335 111 W C 0.585 177.076 176.519 -0.045 0.000 1.083 111 W CA -0.766 56.509 57.345 -0.117 0.000 1.233 111 W CB 1.695 31.064 29.460 -0.151 0.000 1.412 111 W HN 0.726 nan 8.180 nan 0.000 0.490 112 G N 0.865 109.778 108.800 0.189 0.000 2.667 112 G HA2 0.102 4.062 3.960 0.001 0.000 0.250 112 G HA3 0.102 4.062 3.960 0.001 0.000 0.250 112 G C 0.318 175.395 174.900 0.296 0.000 1.212 112 G CA -0.359 44.846 45.100 0.175 0.000 0.874 112 G HN 0.666 nan 8.290 nan 0.000 0.561 113 Q N -0.339 119.584 119.800 0.205 0.000 2.369 113 Q HA 0.251 4.592 4.340 0.001 0.000 0.206 113 Q C 1.153 177.287 176.000 0.224 0.000 0.963 113 Q CA 0.746 56.669 55.803 0.201 0.000 0.894 113 Q CB 0.185 28.992 28.738 0.115 0.000 0.965 113 Q HN 1.012 nan 8.270 nan 0.000 0.475 114 G N 0.206 109.077 108.800 0.117 0.000 2.906 114 G HA2 -0.113 3.848 3.960 0.001 0.000 0.686 114 G HA3 -0.113 3.848 3.960 0.001 0.000 0.686 114 G C -0.743 174.088 174.900 -0.114 0.000 1.170 114 G CA -0.852 44.076 45.100 -0.287 0.000 0.775 114 G HN -0.036 nan 8.290 nan 0.000 0.630 115 T N 2.224 116.725 114.554 -0.088 0.000 2.809 115 T HA 0.527 4.878 4.350 0.001 0.000 0.284 115 T C 0.199 174.908 174.700 0.014 0.000 0.992 115 T CA -0.430 61.674 62.100 0.007 0.000 0.957 115 T CB 1.709 70.620 68.868 0.071 0.000 0.942 115 T HN 0.844 nan 8.240 nan 0.000 0.439 116 Q N 2.545 122.349 119.800 0.006 0.000 2.337 116 Q HA 0.398 4.739 4.340 0.001 0.000 0.270 116 Q C -1.123 174.898 176.000 0.035 0.000 1.002 116 Q CA 0.051 55.872 55.803 0.030 0.000 0.888 116 Q CB 0.501 29.248 28.738 0.015 0.000 1.222 116 Q HN 0.485 nan 8.270 nan 0.000 0.400 117 V N 4.227 124.191 119.914 0.084 0.000 2.483 117 V HA 0.453 4.574 4.120 0.001 0.000 0.297 117 V C -0.746 175.381 176.094 0.055 0.000 1.027 117 V CA -0.682 61.629 62.300 0.019 0.000 0.855 117 V CB 2.157 33.927 31.823 -0.089 0.000 0.995 117 V HN 0.872 nan 8.190 nan 0.000 0.424 118 T N 4.445 119.008 114.554 0.014 0.000 2.815 118 T HA 0.455 4.806 4.350 0.001 0.000 0.289 118 T C -0.364 174.339 174.700 0.004 0.000 1.000 118 T CA -0.341 61.771 62.100 0.019 0.000 0.958 118 T CB 1.456 70.330 68.868 0.011 0.000 0.944 118 T HN 0.303 nan 8.240 nan 0.000 0.442 119 V N 4.595 124.516 119.914 0.012 0.000 2.318 119 V HA 0.327 4.448 4.120 0.001 0.000 0.271 119 V C 0.686 176.781 176.094 0.002 0.000 1.030 119 V CA -0.839 61.461 62.300 0.001 0.000 0.844 119 V CB 0.766 32.592 31.823 0.006 0.000 1.015 119 V HN 1.045 nan 8.190 nan 0.000 0.460 120 S N 3.864 119.562 115.700 -0.003 0.000 2.565 120 S HA 0.398 4.869 4.470 0.001 0.000 0.276 120 S C 0.494 175.093 174.600 -0.002 0.000 1.326 120 S CA -0.653 57.546 58.200 -0.002 0.000 1.045 120 S CB 0.981 64.178 63.200 -0.004 0.000 0.918 120 S HN 0.625 nan 8.310 nan 0.000 0.505 121 S N 0.000 115.700 115.700 0.000 0.000 2.498 121 S HA 0.000 4.471 4.470 0.001 0.000 0.327 121 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 121 S CB 0.000 63.201 63.200 0.001 0.000 0.593 121 S HN 0.000 nan 8.310 nan 0.000 0.517