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 2b66_1_W DATA FIRST_RESID 2 DATA SEQUENCE EAKAIARYVR ISPRKVRLVV DLIRGKSLEE ARNILRYTNK RGAYFVAKVL DATA SEQUENCE ESAAANAVNN HDXLEDRLYV KAAYVDEGPA LKRVLPRARG RADIIKKRTS DATA SEQUENCE HITVILGEK 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.613 176.600 0.022 0.000 1.382 2 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 2 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 3 A N 1.994 124.781 122.820 -0.055 0.000 2.583 3 A HA 0.941 5.261 4.320 -0.000 0.000 0.299 3 A C -1.442 176.050 177.584 -0.154 0.000 1.258 3 A CA -0.860 51.089 52.037 -0.146 0.000 0.682 3 A CB 1.759 20.517 19.000 -0.403 0.000 1.332 3 A HN 0.525 nan 8.150 nan 0.000 0.485 4 K N -1.483 118.791 120.400 -0.210 0.000 2.568 4 K HA 0.667 4.987 4.320 -0.000 0.000 0.273 4 K C -0.892 175.635 176.600 -0.121 0.000 0.951 4 K CA -0.134 56.083 56.287 -0.117 0.000 0.854 4 K CB 2.464 34.938 32.500 -0.044 0.000 1.424 4 K HN 1.178 nan 8.250 nan 0.000 0.427 5 A N 1.928 124.700 122.820 -0.080 0.000 2.350 5 A HA 0.972 5.291 4.320 -0.000 0.000 0.318 5 A C -0.937 176.609 177.584 -0.062 0.000 1.132 5 A CA -0.593 51.397 52.037 -0.077 0.000 0.811 5 A CB 0.863 19.818 19.000 -0.076 0.000 1.313 5 A HN 0.737 nan 8.150 nan 0.000 0.454 6 I N -2.117 118.413 120.570 -0.067 0.000 3.203 6 I HA 0.601 4.771 4.170 -0.000 0.000 0.321 6 I C -1.581 174.505 176.117 -0.052 0.000 1.415 6 I CA 0.066 61.328 61.300 -0.063 0.000 0.909 6 I CB 1.855 39.818 38.000 -0.062 0.000 1.260 6 I HN 1.743 nan 8.210 nan 0.000 0.499 7 A N 2.292 125.102 122.820 -0.017 0.000 0.939 7 A HA 0.274 4.594 4.320 -0.000 0.000 0.230 7 A C -0.737 176.918 177.584 0.117 0.000 0.610 7 A CA -0.078 51.966 52.037 0.011 0.000 0.446 7 A CB 0.024 18.993 19.000 -0.051 0.000 0.919 7 A HN 0.798 nan 8.150 nan 0.000 0.336 8 R N 1.596 122.221 120.500 0.207 0.000 0.889 8 R HA 0.388 4.728 4.340 -0.000 0.000 0.066 8 R C 0.383 176.854 176.300 0.285 0.000 0.815 8 R CA 0.183 56.513 56.100 0.382 0.000 2.116 8 R CB -0.220 30.450 30.300 0.616 0.000 0.734 8 R HN 1.126 nan 8.270 nan 0.000 0.766 9 Y N 0.298 120.612 120.300 0.023 0.000 2.836 9 Y HA -0.150 4.400 4.550 -0.000 0.000 0.229 9 Y C -0.515 175.405 175.900 0.033 0.000 1.038 9 Y CA 0.087 58.190 58.100 0.005 0.000 1.060 9 Y CB -1.661 36.812 38.460 0.022 0.000 1.054 9 Y HN 0.045 nan 8.280 nan 0.000 0.586 10 V N 1.823 121.832 119.914 0.157 0.000 2.320 10 V HA 0.227 4.347 4.120 -0.000 0.000 0.265 10 V C 0.661 176.838 176.094 0.139 0.000 1.048 10 V CA -1.267 61.168 62.300 0.224 0.000 0.865 10 V CB 0.842 32.824 31.823 0.266 0.000 1.043 10 V HN 0.055 nan 8.190 nan 0.000 0.474 11 R N 4.952 125.526 120.500 0.123 0.000 2.446 11 R HA 0.505 4.845 4.340 -0.000 0.000 0.325 11 R C -0.387 175.863 176.300 -0.083 0.000 0.997 11 R CA 0.317 56.419 56.100 0.003 0.000 1.010 11 R CB -0.852 29.444 30.300 -0.007 0.000 0.946 11 R HN 0.710 nan 8.270 nan 0.000 0.422 12 I N -0.108 120.411 120.570 -0.085 0.000 2.243 12 I HA -0.135 4.035 4.170 -0.000 0.000 0.316 12 I C -0.438 175.632 176.117 -0.080 0.000 2.421 12 I CA -0.610 60.615 61.300 -0.125 0.000 0.924 12 I CB 1.224 39.094 38.000 -0.216 0.000 1.786 12 I HN 0.403 nan 8.210 nan 0.000 0.677 13 S N 5.167 120.820 115.700 -0.078 0.000 2.898 13 S HA 0.137 4.607 4.470 -0.000 0.000 0.324 13 S C -1.560 173.021 174.600 -0.032 0.000 1.171 13 S CA -0.811 57.359 58.200 -0.051 0.000 1.288 13 S CB -0.012 63.160 63.200 -0.046 0.000 1.490 13 S HN 0.290 nan 8.310 nan 0.000 0.570 14 P HA -0.283 nan 4.420 nan 0.000 0.218 14 P C 1.473 178.775 177.300 0.003 0.000 1.132 14 P CA 1.762 64.857 63.100 -0.008 0.000 0.968 14 P CB -0.062 31.632 31.700 -0.010 0.000 0.783 15 R N -0.022 120.479 120.500 0.001 0.000 2.292 15 R HA -0.254 4.085 4.340 -0.000 0.000 0.223 15 R C 2.261 178.565 176.300 0.007 0.000 1.088 15 R CA 2.325 58.428 56.100 0.006 0.000 0.849 15 R CB -1.218 29.082 30.300 0.000 0.000 0.852 15 R HN 0.229 nan 8.270 nan 0.000 0.424 16 K N 0.163 120.560 120.400 -0.004 0.000 1.987 16 K HA -0.310 4.010 4.320 -0.000 0.000 0.232 16 K C 2.095 178.699 176.600 0.007 0.000 1.034 16 K CA 2.745 59.029 56.287 -0.005 0.000 1.013 16 K CB -1.100 31.386 32.500 -0.024 0.000 0.736 16 K HN 0.090 nan 8.250 nan 0.000 0.446 17 V N 0.645 120.561 119.914 0.004 0.000 2.277 17 V HA -0.435 3.685 4.120 -0.000 0.000 0.256 17 V C 2.315 178.431 176.094 0.036 0.000 1.069 17 V CA 2.682 64.999 62.300 0.028 0.000 1.096 17 V CB -0.910 30.933 31.823 0.034 0.000 0.741 17 V HN 0.390 nan 8.190 nan 0.000 0.470 18 R N -0.781 119.739 120.500 0.034 0.000 2.191 18 R HA -0.261 4.079 4.340 -0.000 0.000 0.248 18 R C 2.346 178.672 176.300 0.042 0.000 1.127 18 R CA 2.545 58.671 56.100 0.043 0.000 0.943 18 R CB -0.659 29.666 30.300 0.040 0.000 0.891 18 R HN 0.508 nan 8.270 nan 0.000 0.439 19 L N 0.287 121.529 121.223 0.033 0.000 1.997 19 L HA -0.315 4.024 4.340 -0.000 0.000 0.216 19 L C 2.193 179.086 176.870 0.039 0.000 1.074 19 L CA 1.709 56.568 54.840 0.032 0.000 0.763 19 L CB -0.590 41.484 42.059 0.025 0.000 0.890 19 L HN 0.150 nan 8.230 nan 0.000 0.434 20 V N -0.326 119.612 119.914 0.040 0.000 2.313 20 V HA -0.462 3.658 4.120 -0.000 0.000 0.243 20 V C 2.313 178.438 176.094 0.052 0.000 0.999 20 V CA 2.798 65.127 62.300 0.049 0.000 1.083 20 V CB -1.431 30.428 31.823 0.059 0.000 0.738 20 V HN 0.498 nan 8.190 nan 0.000 0.510 21 V N -0.530 119.419 119.914 0.058 0.000 2.217 21 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 21 V C 1.971 178.098 176.094 0.056 0.000 1.050 21 V CA 2.723 65.059 62.300 0.061 0.000 1.007 21 V CB -1.566 30.301 31.823 0.072 0.000 0.639 21 V HN 0.634 nan 8.190 nan 0.000 0.452 22 D N -0.047 120.387 120.400 0.057 0.000 2.989 22 D HA -0.200 4.440 4.640 -0.000 0.000 0.205 22 D C 1.077 177.401 176.300 0.041 0.000 1.083 22 D CA 1.846 55.875 54.000 0.049 0.000 1.031 22 D CB -0.327 40.499 40.800 0.043 0.000 0.824 22 D HN 0.674 nan 8.370 nan 0.000 0.487 23 L N -0.548 120.701 121.223 0.043 0.000 2.739 23 L HA 0.182 4.521 4.340 -0.000 0.000 0.196 23 L C 1.967 178.862 176.870 0.041 0.000 1.405 23 L CA -0.112 54.752 54.840 0.038 0.000 2.722 23 L CB -0.518 41.565 42.059 0.038 0.000 2.563 23 L HN -0.038 nan 8.230 nan 0.000 1.005 24 I N -0.110 120.486 120.570 0.044 0.000 2.670 24 I HA -0.343 3.827 4.170 -0.000 0.000 0.270 24 I C 1.628 177.777 176.117 0.054 0.000 1.165 24 I CA 0.760 62.088 61.300 0.047 0.000 1.450 24 I CB -0.930 37.098 38.000 0.048 0.000 1.134 24 I HN 0.527 nan 8.210 nan 0.000 0.467 25 R N 2.117 122.650 120.500 0.056 0.000 3.055 25 R HA -0.142 4.198 4.340 -0.000 0.000 0.288 25 R C 1.009 177.353 176.300 0.072 0.000 0.918 25 R CA 1.221 57.361 56.100 0.065 0.000 1.161 25 R CB -0.380 29.953 30.300 0.055 0.000 1.096 25 R HN 0.473 nan 8.270 nan 0.000 0.471 26 G N 1.972 110.821 108.800 0.081 0.000 2.641 26 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.293 26 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.293 26 G C -0.627 174.284 174.900 0.019 0.000 0.541 26 G CA 0.770 45.922 45.100 0.087 0.000 1.196 26 G HN 0.469 nan 8.290 nan 0.000 0.237 27 K N 1.007 121.443 120.400 0.059 0.000 2.658 27 K HA 0.315 4.635 4.320 -0.000 0.000 0.293 27 K C -0.159 176.490 176.600 0.082 0.000 1.026 27 K CA -0.884 55.403 56.287 -0.000 0.000 0.871 27 K CB 1.247 33.756 32.500 0.015 0.000 1.524 27 K HN 0.388 nan 8.250 nan 0.000 0.400 28 S N 1.334 117.057 115.700 0.038 0.000 2.573 28 S HA -0.034 4.436 4.470 -0.000 0.000 0.297 28 S C 0.904 175.571 174.600 0.112 0.000 1.280 28 S CA -0.373 57.884 58.200 0.095 0.000 1.061 28 S CB 0.126 63.354 63.200 0.046 0.000 0.812 28 S HN 0.523 nan 8.310 nan 0.000 0.500 29 L N 4.383 125.684 121.223 0.130 0.000 2.142 29 L HA 0.001 4.341 4.340 -0.000 0.000 0.198 29 L C 2.383 179.283 176.870 0.050 0.000 0.950 29 L CA 2.209 57.094 54.840 0.076 0.000 2.041 29 L CB -1.281 40.809 42.059 0.052 0.000 1.839 29 L HN 1.052 nan 8.230 nan 0.000 0.732 30 E N -0.535 119.684 120.200 0.033 0.000 2.727 30 E HA -0.457 3.893 4.350 -0.000 0.000 0.252 30 E C 1.731 178.348 176.600 0.028 0.000 1.058 30 E CA 2.625 59.039 56.400 0.024 0.000 1.491 30 E CB -0.756 28.959 29.700 0.025 0.000 1.357 30 E HN 0.695 nan 8.360 nan 0.000 0.447 31 E N 0.231 120.453 120.200 0.036 0.000 2.002 31 E HA -0.247 4.103 4.350 -0.000 0.000 0.213 31 E C 2.071 178.693 176.600 0.037 0.000 1.024 31 E CA 1.749 58.170 56.400 0.036 0.000 0.876 31 E CB -0.468 29.253 29.700 0.034 0.000 0.799 31 E HN 0.391 nan 8.360 nan 0.000 0.497 32 A N 1.294 124.137 122.820 0.039 0.000 1.958 32 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 32 A C 2.095 179.697 177.584 0.030 0.000 1.178 32 A CA 2.008 54.068 52.037 0.039 0.000 0.642 32 A CB -0.882 18.144 19.000 0.043 0.000 0.816 32 A HN 0.420 nan 8.150 nan 0.000 0.453 33 R N -0.536 119.977 120.500 0.022 0.000 2.459 33 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 33 R C 0.569 176.865 176.300 -0.007 0.000 1.178 33 R CA 1.315 57.416 56.100 0.001 0.000 1.072 33 R CB -0.419 29.880 30.300 -0.002 0.000 0.829 33 R HN 0.573 nan 8.270 nan 0.000 0.492 34 N N -0.661 118.052 118.700 0.021 0.000 2.317 34 N HA 0.156 4.896 4.740 -0.000 0.000 0.199 34 N C 1.333 176.888 175.510 0.075 0.000 1.145 34 N CA 0.076 53.152 53.050 0.044 0.000 0.882 34 N CB 0.322 38.863 38.487 0.090 0.000 1.113 34 N HN 0.046 nan 8.380 nan 0.000 0.486 35 I N 0.753 121.359 120.570 0.060 0.000 2.069 35 I HA -0.267 3.903 4.170 -0.000 0.000 0.237 35 I C 1.776 177.928 176.117 0.060 0.000 1.053 35 I CA 1.349 62.688 61.300 0.065 0.000 1.311 35 I CB -0.353 37.677 38.000 0.050 0.000 1.030 35 I HN 0.056 nan 8.210 nan 0.000 0.398 36 L N 0.096 121.340 121.223 0.035 0.000 2.291 36 L HA -0.120 4.220 4.340 -0.000 0.000 0.214 36 L C 2.780 179.643 176.870 -0.012 0.000 1.120 36 L CA 0.747 55.603 54.840 0.025 0.000 0.799 36 L CB -0.490 41.582 42.059 0.022 0.000 0.925 36 L HN 0.263 nan 8.230 nan 0.000 0.446 37 R N -0.272 120.193 120.500 -0.058 0.000 2.073 37 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 37 R C 1.105 177.247 176.300 -0.264 0.000 1.134 37 R CA 1.689 57.669 56.100 -0.201 0.000 0.952 37 R CB 0.043 30.182 30.300 -0.269 0.000 0.850 37 R HN 0.269 nan 8.270 nan 0.000 0.433 38 Y N -0.388 119.924 120.300 0.021 0.000 2.641 38 Y HA 0.148 4.697 4.550 -0.000 0.000 0.248 38 Y C 1.216 177.130 175.900 0.022 0.000 1.170 38 Y CA -0.180 57.932 58.100 0.021 0.000 1.201 38 Y CB 0.370 38.839 38.460 0.016 0.000 1.232 38 Y HN 0.048 nan 8.280 nan 0.000 0.537 39 T N -0.234 114.408 114.554 0.147 0.000 5.825 39 T HA 0.004 4.354 4.350 -0.000 0.000 0.383 39 T C 1.039 175.795 174.700 0.094 0.000 0.920 39 T CA 1.455 63.616 62.100 0.102 0.000 0.947 39 T CB 0.247 69.158 68.868 0.072 0.000 1.292 39 T HN 0.366 nan 8.240 nan 0.000 0.356 40 N N -1.148 117.593 118.700 0.068 0.000 2.598 40 N HA 0.285 5.025 4.740 -0.000 0.000 0.164 40 N C -1.385 174.153 175.510 0.046 0.000 1.814 40 N CA -0.400 52.685 53.050 0.057 0.000 1.263 40 N CB -0.177 38.336 38.487 0.044 0.000 1.859 40 N HN 0.403 nan 8.380 nan 0.000 0.398 41 K N 1.963 122.381 120.400 0.030 0.000 2.500 41 K HA -0.205 4.115 4.320 -0.000 0.000 0.254 41 K C 0.938 177.547 176.600 0.016 0.000 1.046 41 K CA 0.576 56.872 56.287 0.015 0.000 1.109 41 K CB 0.023 32.528 32.500 0.008 0.000 0.736 41 K HN 0.409 nan 8.250 nan 0.000 0.440 42 R N 1.753 122.246 120.500 -0.012 0.000 0.918 42 R HA -0.278 4.062 4.340 -0.000 0.000 0.051 42 R C 1.673 177.975 176.300 0.004 0.000 0.418 42 R CA 2.026 58.108 56.100 -0.031 0.000 2.138 42 R CB -0.926 29.305 30.300 -0.114 0.000 0.465 42 R HN 0.880 nan 8.270 nan 0.000 0.799 43 G N -0.388 108.381 108.800 -0.053 0.000 3.678 43 G HA2 -0.498 3.462 3.960 -0.000 0.000 0.256 43 G HA3 -0.498 3.462 3.960 -0.000 0.000 0.256 43 G C 1.234 176.236 174.900 0.169 0.000 1.999 43 G CA 2.655 47.770 45.100 0.026 0.000 2.210 43 G HN 1.080 nan 8.290 nan 0.000 0.878 44 A N -0.055 122.840 122.820 0.125 0.000 2.648 44 A HA -0.228 4.092 4.320 -0.000 0.000 0.237 44 A C 1.875 179.592 177.584 0.221 0.000 1.571 44 A CA 3.496 55.615 52.037 0.136 0.000 1.044 44 A CB -1.572 17.491 19.000 0.104 0.000 0.632 44 A HN 1.940 nan 8.150 nan 0.000 0.501 45 Y N -1.321 119.025 120.300 0.076 0.000 1.807 45 Y HA -0.424 4.126 4.550 -0.000 0.000 0.160 45 Y C 1.862 177.876 175.900 0.190 0.000 1.054 45 Y CA 2.897 61.064 58.100 0.111 0.000 0.792 45 Y CB -1.163 37.373 38.460 0.126 0.000 0.659 45 Y HN 0.429 nan 8.280 nan 0.000 0.624 46 F N -0.290 119.996 119.950 0.560 0.000 2.153 46 F HA -0.435 4.092 4.527 -0.000 0.000 0.300 46 F C 2.444 178.290 175.800 0.077 0.000 1.214 46 F CA 2.141 60.312 58.000 0.285 0.000 1.248 46 F CB -1.632 37.483 39.000 0.191 0.000 0.924 46 F HN 0.151 nan 8.300 nan 0.000 0.553 47 V N 0.199 120.288 119.914 0.292 0.000 2.285 47 V HA -0.473 3.647 4.120 -0.000 0.000 0.259 47 V C 2.426 178.547 176.094 0.044 0.000 1.088 47 V CA 2.670 65.048 62.300 0.130 0.000 1.098 47 V CB -1.984 29.907 31.823 0.112 0.000 0.738 47 V HN 0.620 nan 8.190 nan 0.000 0.461 48 A N -0.139 122.693 122.820 0.021 0.000 1.859 48 A HA -0.382 3.938 4.320 -0.000 0.000 0.218 48 A C 2.185 179.715 177.584 -0.089 0.000 1.242 48 A CA 2.976 54.982 52.037 -0.051 0.000 0.661 48 A CB -0.881 18.057 19.000 -0.104 0.000 0.842 48 A HN 0.552 nan 8.150 nan 0.000 0.455 49 K N -0.643 119.666 120.400 -0.153 0.000 2.008 49 K HA -0.255 4.065 4.320 -0.000 0.000 0.231 49 K C 1.566 178.093 176.600 -0.122 0.000 1.031 49 K CA 2.727 58.911 56.287 -0.173 0.000 0.995 49 K CB -1.125 31.238 32.500 -0.228 0.000 0.747 49 K HN 0.273 nan 8.250 nan 0.000 0.447 50 V N 1.594 121.445 119.914 -0.105 0.000 3.398 50 V HA -0.190 3.930 4.120 -0.000 0.000 0.275 50 V C 1.801 177.858 176.094 -0.061 0.000 1.207 50 V CA 0.945 63.195 62.300 -0.084 0.000 1.189 50 V CB -0.427 31.357 31.823 -0.064 0.000 0.838 50 V HN 0.260 nan 8.190 nan 0.000 0.546 51 L N -1.187 120.001 121.223 -0.059 0.000 2.515 51 L HA 0.202 4.542 4.340 -0.000 0.000 0.223 51 L C 2.233 179.068 176.870 -0.059 0.000 1.079 51 L CA 0.932 55.743 54.840 -0.048 0.000 0.857 51 L CB -0.146 41.895 42.059 -0.031 0.000 1.050 51 L HN 0.180 nan 8.230 nan 0.000 0.476 52 E N -0.835 119.321 120.200 -0.073 0.000 2.060 52 E HA 0.044 4.394 4.350 -0.000 0.000 0.189 52 E C 2.116 178.673 176.600 -0.071 0.000 0.974 52 E CA 0.890 57.247 56.400 -0.071 0.000 0.808 52 E CB -0.356 29.295 29.700 -0.083 0.000 0.768 52 E HN 0.174 nan 8.360 nan 0.000 0.453 53 S N 1.036 116.689 115.700 -0.080 0.000 2.547 53 S HA -0.009 4.461 4.470 -0.000 0.000 0.235 53 S C 1.684 176.230 174.600 -0.090 0.000 0.980 53 S CA 0.693 58.846 58.200 -0.079 0.000 0.941 53 S CB -0.042 63.108 63.200 -0.082 0.000 0.763 53 S HN 0.354 nan 8.310 nan 0.000 0.532 54 A N 1.812 124.579 122.820 -0.088 0.000 1.843 54 A HA 0.403 4.723 4.320 -0.000 0.000 0.213 54 A C 2.368 179.894 177.584 -0.096 0.000 1.239 54 A CA 1.059 53.036 52.037 -0.100 0.000 0.606 54 A CB -1.426 17.526 19.000 -0.080 0.000 0.903 54 A HN 0.460 nan 8.150 nan 0.000 0.455 55 A N 0.129 122.906 122.820 -0.071 0.000 1.927 55 A HA 0.009 4.329 4.320 -0.000 0.000 0.220 55 A C 2.418 179.969 177.584 -0.054 0.000 1.185 55 A CA 2.746 54.749 52.037 -0.057 0.000 0.639 55 A CB -1.301 17.674 19.000 -0.042 0.000 0.820 55 A HN 1.149 nan 8.150 nan 0.000 0.451 56 A N -0.237 122.550 122.820 -0.055 0.000 1.904 56 A HA -0.232 4.088 4.320 -0.000 0.000 0.207 56 A C 1.826 179.383 177.584 -0.046 0.000 1.231 56 A CA 2.160 54.170 52.037 -0.044 0.000 0.655 56 A CB -1.171 17.801 19.000 -0.046 0.000 0.875 56 A HN 0.577 nan 8.150 nan 0.000 0.478 57 N N -0.378 118.282 118.700 -0.067 0.000 2.090 57 N HA -0.327 4.413 4.740 -0.000 0.000 0.156 57 N C 1.384 176.878 175.510 -0.026 0.000 0.679 57 N CA 2.861 55.861 53.050 -0.083 0.000 0.868 57 N CB -0.953 37.396 38.487 -0.229 0.000 0.926 57 N HN 0.699 nan 8.380 nan 0.000 1.155 58 A N -0.280 122.491 122.820 -0.081 0.000 3.002 58 A HA -0.077 4.243 4.320 -0.000 0.000 0.169 58 A C 2.223 179.842 177.584 0.059 0.000 0.967 58 A CA 2.028 54.084 52.037 0.031 0.000 1.052 58 A CB -1.403 17.582 19.000 -0.025 0.000 0.833 58 A HN 0.253 nan 8.150 nan 0.000 0.565 59 V N 0.502 120.429 119.914 0.022 0.000 2.358 59 V HA -0.455 3.665 4.120 -0.000 0.000 0.253 59 V C 2.360 178.469 176.094 0.024 0.000 1.105 59 V CA 3.024 65.334 62.300 0.016 0.000 1.105 59 V CB -1.292 30.532 31.823 0.001 0.000 0.846 59 V HN 0.806 nan 8.190 nan 0.000 0.464 60 N N -0.073 118.643 118.700 0.026 0.000 2.039 60 N HA -0.093 4.647 4.740 -0.000 0.000 0.193 60 N C 1.255 176.791 175.510 0.044 0.000 1.044 60 N CA 2.106 55.172 53.050 0.028 0.000 0.847 60 N CB -0.321 38.178 38.487 0.021 0.000 1.030 60 N HN 0.688 nan 8.380 nan 0.000 0.422 61 N N -1.928 116.830 118.700 0.097 0.000 2.143 61 N HA 0.104 4.844 4.740 -0.000 0.000 0.222 61 N C 0.002 175.541 175.510 0.049 0.000 1.264 61 N CA 0.088 53.189 53.050 0.085 0.000 0.897 61 N CB 0.401 38.953 38.487 0.108 0.000 1.092 61 N HN 0.401 nan 8.380 nan 0.000 0.516 62 H N -0.165 118.891 119.070 -0.023 0.000 3.058 62 H HA 0.169 4.725 4.556 -0.000 0.000 0.266 62 H C -0.526 174.786 175.328 -0.026 0.000 1.135 62 H CA -0.451 55.582 56.048 -0.025 0.000 1.174 62 H CB 1.141 30.886 29.762 -0.030 0.000 1.581 62 H HN -0.017 nan 8.280 nan 0.000 0.553 66 E N 2.281 122.484 120.200 0.005 0.000 4.318 66 E HA -0.120 4.230 4.350 -0.000 0.000 0.486 66 E C 0.790 177.396 176.600 0.011 0.000 1.535 66 E CA 1.244 57.646 56.400 0.004 0.000 3.006 66 E CB 0.410 30.112 29.700 0.003 0.000 1.318 66 E HN 0.816 nan 8.360 nan 0.000 0.636 67 D N 0.066 120.474 120.400 0.014 0.000 2.913 67 D HA -0.396 4.243 4.640 -0.000 0.000 0.555 67 D C 1.221 177.548 176.300 0.045 0.000 0.581 67 D CA 2.725 56.742 54.000 0.027 0.000 1.517 67 D CB -0.930 39.886 40.800 0.026 0.000 0.270 67 D HN 0.549 nan 8.370 nan 0.000 0.245 68 R N 0.464 120.992 120.500 0.048 0.000 2.576 68 R HA -0.176 4.164 4.340 -0.000 0.000 0.260 68 R C 0.340 176.708 176.300 0.112 0.000 1.198 68 R CA 1.106 57.249 56.100 0.073 0.000 1.120 68 R CB -0.838 29.495 30.300 0.054 0.000 0.797 68 R HN 0.455 nan 8.270 nan 0.000 0.534 69 L N -1.306 119.963 121.223 0.077 0.000 2.544 69 L HA 0.455 4.795 4.340 -0.000 0.000 0.256 69 L C 0.474 177.433 176.870 0.148 0.000 1.097 69 L CA -0.852 53.998 54.840 0.017 0.000 0.812 69 L CB 0.249 42.277 42.059 -0.052 0.000 1.440 69 L HN 0.046 nan 8.230 nan 0.000 0.496 70 Y N -1.611 118.692 120.300 0.005 0.000 2.437 70 Y HA 0.424 4.974 4.550 -0.000 0.000 0.338 70 Y C -1.324 174.580 175.900 0.008 0.000 1.538 70 Y CA -1.234 56.870 58.100 0.006 0.000 1.079 70 Y CB 0.433 38.898 38.460 0.009 0.000 4.116 70 Y HN 0.119 nan 8.280 nan 0.000 0.233 71 V N -0.276 119.924 119.914 0.476 0.000 2.380 71 V HA 0.425 4.545 4.120 -0.000 0.000 0.268 71 V C 0.708 177.053 176.094 0.419 0.000 1.008 71 V CA -0.171 62.268 62.300 0.231 0.000 0.823 71 V CB 0.843 32.765 31.823 0.166 0.000 1.053 71 V HN 0.970 nan 8.190 nan 0.000 0.446 72 K N 2.778 123.347 120.400 0.282 0.000 2.173 72 K HA 0.018 4.338 4.320 -0.000 0.000 0.207 72 K C 0.629 177.357 176.600 0.212 0.000 1.046 72 K CA 1.996 58.550 56.287 0.445 0.000 0.929 72 K CB 0.146 32.745 32.500 0.165 0.000 0.720 72 K HN 1.145 nan 8.250 nan 0.000 0.453 73 A N -0.836 122.067 122.820 0.139 0.000 2.599 73 A HA 0.675 4.995 4.320 -0.000 0.000 0.294 73 A C -1.791 175.870 177.584 0.129 0.000 1.055 73 A CA -0.378 51.723 52.037 0.107 0.000 0.683 73 A CB 1.579 20.613 19.000 0.056 0.000 1.278 73 A HN 0.239 nan 8.150 nan 0.000 0.412 74 A N 0.483 123.397 122.820 0.157 0.000 2.517 74 A HA 0.881 5.201 4.320 -0.000 0.000 0.297 74 A C -1.169 176.589 177.584 0.289 0.000 1.050 74 A CA -0.236 51.923 52.037 0.203 0.000 0.694 74 A CB 1.029 20.106 19.000 0.128 0.000 1.277 74 A HN 2.313 nan 8.150 nan 0.000 0.400 75 Y N -0.777 119.547 120.300 0.039 0.000 2.670 75 Y HA 0.838 5.388 4.550 -0.000 0.000 0.334 75 Y C -1.520 174.415 175.900 0.058 0.000 1.185 75 Y CA -1.793 56.334 58.100 0.044 0.000 1.053 75 Y CB 0.957 39.439 38.460 0.036 0.000 1.298 75 Y HN 1.185 nan 8.280 nan 0.000 0.459 76 V N 1.899 121.804 119.914 -0.015 0.000 2.888 76 V HA 0.668 4.788 4.120 -0.000 0.000 0.309 76 V C -1.839 174.270 176.094 0.025 0.000 1.114 76 V CA -0.328 61.923 62.300 -0.081 0.000 0.940 76 V CB 2.051 33.877 31.823 0.004 0.000 1.021 76 V HN 0.953 nan 8.190 nan 0.000 0.426 77 D N 2.935 123.370 120.400 0.058 0.000 2.490 77 D HA 0.461 5.100 4.640 -0.000 0.000 0.232 77 D C -0.935 175.436 176.300 0.119 0.000 1.053 77 D CA -0.259 53.831 54.000 0.150 0.000 0.914 77 D CB 2.466 43.403 40.800 0.229 0.000 1.431 77 D HN 0.781 nan 8.370 nan 0.000 0.483 78 E N 0.064 120.306 120.200 0.072 0.000 2.227 78 E HA 0.687 5.037 4.350 -0.000 0.000 0.268 78 E C -0.404 176.178 176.600 -0.029 0.000 0.990 78 E CA -0.735 55.645 56.400 -0.033 0.000 0.856 78 E CB 1.479 31.167 29.700 -0.019 0.000 1.159 78 E HN 0.512 nan 8.360 nan 0.000 0.401 79 G N 1.570 110.295 108.800 -0.124 0.000 2.696 79 G HA2 0.249 4.209 3.960 -0.000 0.000 0.151 79 G HA3 0.249 4.209 3.960 -0.000 0.000 0.151 79 G C -2.671 172.160 174.900 -0.115 0.000 1.197 79 G CA -0.738 44.319 45.100 -0.072 0.000 1.053 79 G HN 0.503 nan 8.290 nan 0.000 0.546 80 P HA 0.150 nan 4.420 nan 0.000 0.265 80 P C 0.246 177.458 177.300 -0.148 0.000 1.132 80 P CA 1.238 64.244 63.100 -0.158 0.000 0.752 80 P CB 0.251 31.776 31.700 -0.292 0.000 0.728 81 A N 4.006 126.760 122.820 -0.109 0.000 2.951 81 A HA 0.640 4.959 4.320 -0.000 0.000 0.239 81 A C 0.201 177.728 177.584 -0.095 0.000 1.623 81 A CA -0.117 51.866 52.037 -0.089 0.000 0.868 81 A CB 0.453 19.416 19.000 -0.060 0.000 1.712 81 A HN 0.466 nan 8.150 nan 0.000 0.558 82 L N -0.606 120.574 121.223 -0.071 0.000 3.524 82 L HA 0.188 4.528 4.340 -0.000 0.000 0.337 82 L C -0.460 176.382 176.870 -0.046 0.000 1.330 82 L CA -0.011 54.791 54.840 -0.063 0.000 0.966 82 L CB -1.055 40.967 42.059 -0.061 0.000 1.395 82 L HN 0.698 nan 8.230 nan 0.000 0.616 83 K N 1.875 122.250 120.400 -0.042 0.000 2.345 83 K HA -0.178 4.142 4.320 -0.000 0.000 0.243 83 K C 0.128 176.711 176.600 -0.028 0.000 1.157 83 K CA 0.650 56.918 56.287 -0.032 0.000 1.198 83 K CB -0.002 32.481 32.500 -0.028 0.000 0.724 83 K HN 0.045 nan 8.250 nan 0.000 0.514 84 R N 1.593 122.078 120.500 -0.026 0.000 2.437 84 R HA 0.224 4.564 4.340 -0.000 0.000 0.310 84 R C -0.676 175.612 176.300 -0.019 0.000 0.955 84 R CA -0.908 55.179 56.100 -0.023 0.000 0.851 84 R CB 1.528 31.813 30.300 -0.025 0.000 1.161 84 R HN 0.467 nan 8.270 nan 0.000 0.446 85 V N 2.773 122.678 119.914 -0.016 0.000 2.583 85 V HA 0.566 4.686 4.120 -0.000 0.000 0.287 85 V C 0.097 176.183 176.094 -0.013 0.000 1.051 85 V CA -0.453 61.839 62.300 -0.014 0.000 1.010 85 V CB 0.743 32.559 31.823 -0.012 0.000 0.988 85 V HN 0.480 nan 8.190 nan 0.000 0.478 86 L N 2.485 123.701 121.223 -0.012 0.000 2.161 86 L HA 0.632 4.972 4.340 -0.000 0.000 0.248 86 L C -2.465 174.399 176.870 -0.010 0.000 1.088 86 L CA -2.160 52.674 54.840 -0.011 0.000 0.987 86 L CB 2.009 44.060 42.059 -0.012 0.000 1.563 86 L HN 0.383 nan 8.230 nan 0.000 0.472 87 P HA 0.032 nan 4.420 nan 0.000 0.260 87 P C -0.727 176.569 177.300 -0.007 0.000 1.185 87 P CA 0.166 63.261 63.100 -0.008 0.000 0.763 87 P CB 0.116 31.812 31.700 -0.008 0.000 0.776 88 R N 3.835 124.331 120.500 -0.006 0.000 2.561 88 R HA -0.010 4.330 4.340 -0.000 0.000 0.347 88 R C 1.227 177.524 176.300 -0.005 0.000 0.916 88 R CA 0.301 56.397 56.100 -0.006 0.000 1.063 88 R CB -0.273 30.024 30.300 -0.005 0.000 0.916 88 R HN 0.548 nan 8.270 nan 0.000 0.410 89 A N 4.241 127.058 122.820 -0.006 0.000 2.297 89 A HA -0.323 3.997 4.320 -0.000 0.000 0.327 89 A C 0.914 178.496 177.584 -0.005 0.000 1.420 89 A CA 1.832 53.866 52.037 -0.005 0.000 1.185 89 A CB -0.710 18.288 19.000 -0.005 0.000 0.802 89 A HN 1.064 nan 8.150 nan 0.000 0.412 90 R N -4.986 115.511 120.500 -0.005 0.000 3.989 90 R HA -0.258 4.082 4.340 -0.000 0.000 0.377 90 R C 1.091 177.388 176.300 -0.004 0.000 1.158 90 R CA 1.257 57.355 56.100 -0.004 0.000 1.035 90 R CB -2.112 28.186 30.300 -0.004 0.000 1.557 90 R HN 1.242 nan 8.270 nan 0.000 0.551 91 G N -0.812 107.986 108.800 -0.004 0.000 3.824 91 G HA2 0.144 4.104 3.960 -0.000 0.000 0.198 91 G HA3 0.144 4.104 3.960 -0.000 0.000 0.198 91 G C -0.320 174.577 174.900 -0.004 0.000 1.400 91 G CA -0.519 44.578 45.100 -0.004 0.000 0.912 91 G HN 0.036 nan 8.290 nan 0.000 0.638 92 R N 0.907 121.405 120.500 -0.004 0.000 2.532 92 R HA 0.698 5.038 4.340 -0.000 0.000 0.295 92 R C -0.118 176.179 176.300 -0.005 0.000 0.968 92 R CA -0.235 55.862 56.100 -0.005 0.000 0.916 92 R CB 1.920 32.217 30.300 -0.004 0.000 1.124 92 R HN 0.374 nan 8.270 nan 0.000 0.463 93 A N 2.162 124.979 122.820 -0.006 0.000 2.498 93 A HA 0.105 4.425 4.320 -0.000 0.000 0.239 93 A C -0.633 176.947 177.584 -0.008 0.000 1.068 93 A CA 0.064 52.097 52.037 -0.007 0.000 0.766 93 A CB 0.207 19.202 19.000 -0.007 0.000 1.003 93 A HN 0.644 nan 8.150 nan 0.000 0.497 94 D N 2.291 122.686 120.400 -0.009 0.000 2.358 94 D HA 0.420 5.060 4.640 -0.000 0.000 0.253 94 D C -0.754 175.540 176.300 -0.011 0.000 1.288 94 D CA 0.239 54.233 54.000 -0.009 0.000 0.950 94 D CB 0.876 41.670 40.800 -0.009 0.000 1.197 94 D HN 0.407 nan 8.370 nan 0.000 0.550 95 I N 1.770 122.332 120.570 -0.012 0.000 2.525 95 I HA 0.390 4.560 4.170 -0.000 0.000 0.301 95 I C 0.428 176.535 176.117 -0.016 0.000 0.992 95 I CA -1.063 60.228 61.300 -0.015 0.000 1.162 95 I CB 1.172 39.163 38.000 -0.015 0.000 1.332 95 I HN 0.139 nan 8.210 nan 0.000 0.458 96 I N 2.442 123.001 120.570 -0.019 0.000 3.830 96 I HA 0.561 4.731 4.170 -0.000 0.000 0.272 96 I C -0.414 175.688 176.117 -0.025 0.000 1.333 96 I CA -1.692 59.596 61.300 -0.021 0.000 1.006 96 I CB 0.106 38.093 38.000 -0.022 0.000 1.472 96 I HN 0.425 nan 8.210 nan 0.000 0.604 97 K N 0.742 121.125 120.400 -0.029 0.000 2.695 97 K HA 0.265 4.585 4.320 -0.000 0.000 0.255 97 K C -1.304 175.272 176.600 -0.041 0.000 1.016 97 K CA -0.685 55.580 56.287 -0.036 0.000 0.928 97 K CB 1.493 33.972 32.500 -0.035 0.000 1.235 97 K HN 0.406 nan 8.250 nan 0.000 0.467 98 K N 3.576 123.948 120.400 -0.046 0.000 2.062 98 K HA 0.025 4.344 4.320 -0.000 0.000 0.251 98 K C -0.018 176.545 176.600 -0.062 0.000 1.113 98 K CA -0.054 56.201 56.287 -0.053 0.000 1.096 98 K CB -0.053 32.414 32.500 -0.054 0.000 1.099 98 K HN 0.197 nan 8.250 nan 0.000 0.350 99 R N 2.872 123.337 120.500 -0.058 0.000 2.842 99 R HA -0.040 4.300 4.340 -0.000 0.000 0.260 99 R C 0.889 177.138 176.300 -0.085 0.000 1.495 99 R CA 0.242 56.303 56.100 -0.066 0.000 1.024 99 R CB -1.658 28.612 30.300 -0.050 0.000 1.147 99 R HN 0.749 nan 8.270 nan 0.000 0.553 100 T N -0.653 113.836 114.554 -0.108 0.000 2.130 100 T HA -0.250 4.099 4.350 -0.000 0.000 0.423 100 T C 0.122 174.743 174.700 -0.132 0.000 0.912 100 T CA 0.293 62.311 62.100 -0.137 0.000 1.125 100 T CB -0.080 68.659 68.868 -0.215 0.000 1.009 100 T HN 0.524 nan 8.240 nan 0.000 0.525 101 S N -0.102 115.500 115.700 -0.163 0.000 2.561 101 S HA 0.332 4.802 4.470 -0.000 0.000 0.292 101 S C -1.018 173.515 174.600 -0.112 0.000 1.107 101 S CA -0.957 57.169 58.200 -0.123 0.000 0.969 101 S CB 0.780 63.968 63.200 -0.020 0.000 1.150 101 S HN 0.807 nan 8.310 nan 0.000 0.451 102 H N 1.985 121.064 119.070 0.014 0.000 2.546 102 H HA 0.575 5.131 4.556 -0.000 0.000 0.365 102 H C -0.200 175.092 175.328 -0.060 0.000 1.220 102 H CA -0.627 55.409 56.048 -0.021 0.000 1.386 102 H CB 0.843 30.567 29.762 -0.063 0.000 1.510 102 H HN 0.524 nan 8.280 nan 0.000 0.591 103 I N 2.333 122.929 120.570 0.042 0.000 2.678 103 I HA -0.040 4.130 4.170 -0.000 0.000 0.269 103 I C 0.045 176.087 176.117 -0.125 0.000 1.323 103 I CA -0.097 61.175 61.300 -0.046 0.000 0.982 103 I CB 0.807 38.825 38.000 0.030 0.000 1.321 103 I HN 0.566 nan 8.210 nan 0.000 0.519 104 T N 2.839 117.212 114.554 -0.302 0.000 2.881 104 T HA 0.810 5.160 4.350 -0.000 0.000 0.278 104 T C -0.255 174.401 174.700 -0.074 0.000 0.982 104 T CA -0.418 61.543 62.100 -0.231 0.000 0.989 104 T CB 2.079 70.722 68.868 -0.376 0.000 1.058 104 T HN 0.568 nan 8.240 nan 0.000 0.529 105 V N -0.140 119.795 119.914 0.035 0.000 2.859 105 V HA 0.423 4.543 4.120 -0.000 0.000 0.257 105 V C -0.857 175.263 176.094 0.043 0.000 1.691 105 V CA -1.196 61.146 62.300 0.071 0.000 0.901 105 V CB -0.070 31.773 31.823 0.034 0.000 1.246 105 V HN 1.113 nan 8.190 nan 0.000 0.466 106 I N 4.451 125.055 120.570 0.056 0.000 2.823 106 I HA 0.458 4.628 4.170 -0.000 0.000 0.290 106 I C -0.052 176.031 176.117 -0.055 0.000 1.091 106 I CA -0.588 60.712 61.300 -0.002 0.000 1.365 106 I CB 1.622 39.624 38.000 0.002 0.000 1.427 106 I HN 0.713 nan 8.210 nan 0.000 0.583 107 L N 4.386 125.538 121.223 -0.118 0.000 2.490 107 L HA 0.418 4.758 4.340 -0.000 0.000 0.261 107 L C -0.446 176.285 176.870 -0.232 0.000 1.232 107 L CA -0.161 54.576 54.840 -0.172 0.000 0.892 107 L CB 0.863 42.852 42.059 -0.116 0.000 1.085 107 L HN 0.698 nan 8.230 nan 0.000 0.491 108 G N 1.454 110.006 108.800 -0.412 0.000 2.471 108 G HA2 0.476 4.436 3.960 -0.000 0.000 0.332 108 G HA3 0.476 4.436 3.960 -0.000 0.000 0.332 108 G C -0.779 173.848 174.900 -0.456 0.000 1.176 108 G CA -0.467 44.411 45.100 -0.369 0.000 0.949 108 G HN 0.564 nan 8.290 nan 0.000 0.488 109 E N 1.111 121.188 120.200 -0.203 0.000 2.130 109 E HA 0.396 4.746 4.350 -0.000 0.000 0.284 109 E C 0.258 176.883 176.600 0.040 0.000 1.018 109 E CA -0.777 55.574 56.400 -0.081 0.000 0.817 109 E CB 1.277 30.962 29.700 -0.025 0.000 1.078 109 E HN 0.277 nan 8.360 nan 0.000 0.396 110 K N 0.000 120.521 120.400 0.202 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.464 56.287 0.295 0.000 0.838 110 K CB 0.000 32.592 32.500 0.154 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543