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 2b9p_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 0.000 176.607 176.600 0.012 0.000 1.382 2 E CA 0.000 56.374 56.400 -0.043 0.000 0.976 2 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 3 A N 2.209 124.996 122.820 -0.055 0.000 2.566 3 A HA 0.952 5.272 4.320 -0.000 0.000 0.291 3 A C -1.386 176.106 177.584 -0.155 0.000 1.278 3 A CA -0.863 51.086 52.037 -0.146 0.000 0.711 3 A CB 1.759 20.516 19.000 -0.404 0.000 1.332 3 A HN 0.527 nan 8.150 nan 0.000 0.478 4 K N -1.517 118.756 120.400 -0.211 0.000 2.568 4 K HA 0.662 4.982 4.320 -0.000 0.000 0.273 4 K C -0.909 175.618 176.600 -0.121 0.000 0.951 4 K CA -0.153 56.064 56.287 -0.117 0.000 0.854 4 K CB 2.461 34.934 32.500 -0.044 0.000 1.424 4 K HN 1.155 nan 8.250 nan 0.000 0.427 5 A N 1.924 124.696 122.820 -0.080 0.000 2.350 5 A HA 0.972 5.292 4.320 -0.000 0.000 0.318 5 A C -0.938 176.609 177.584 -0.062 0.000 1.132 5 A CA -0.594 51.397 52.037 -0.077 0.000 0.811 5 A CB 0.865 19.820 19.000 -0.076 0.000 1.313 5 A HN 0.737 nan 8.150 nan 0.000 0.454 6 I N -2.124 118.406 120.570 -0.067 0.000 3.203 6 I HA 0.601 4.771 4.170 -0.000 0.000 0.321 6 I C -1.582 174.504 176.117 -0.052 0.000 1.415 6 I CA 0.067 61.330 61.300 -0.063 0.000 0.909 6 I CB 1.853 39.816 38.000 -0.062 0.000 1.260 6 I HN 1.745 nan 8.210 nan 0.000 0.499 7 A N 2.294 125.103 122.820 -0.017 0.000 0.939 7 A HA 0.273 4.593 4.320 -0.000 0.000 0.230 7 A C -0.732 176.922 177.584 0.117 0.000 0.610 7 A CA -0.076 51.968 52.037 0.011 0.000 0.446 7 A CB 0.018 18.988 19.000 -0.051 0.000 0.919 7 A HN 0.798 nan 8.150 nan 0.000 0.336 8 R N 1.600 122.224 120.500 0.207 0.000 0.889 8 R HA 0.386 4.726 4.340 -0.000 0.000 0.066 8 R C 0.386 176.857 176.300 0.285 0.000 0.815 8 R CA 0.186 56.516 56.100 0.382 0.000 2.116 8 R CB -0.220 30.449 30.300 0.615 0.000 0.734 8 R HN 1.125 nan 8.270 nan 0.000 0.766 9 Y N 0.298 120.613 120.300 0.023 0.000 2.836 9 Y HA -0.150 4.400 4.550 -0.000 0.000 0.229 9 Y C -0.514 175.406 175.900 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 36.813 38.460 0.022 0.000 1.054 9 Y HN 0.045 nan 8.280 nan 0.000 0.586 10 V N 1.823 121.831 119.914 0.157 0.000 2.320 10 V HA 0.227 4.346 4.120 -0.000 0.000 0.265 10 V C 0.661 176.839 176.094 0.139 0.000 1.048 10 V CA -1.267 61.167 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 4.955 125.529 120.500 0.123 0.000 2.446 11 R HA 0.504 4.844 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 0.318 56.420 56.100 0.003 0.000 1.010 11 R CB -0.855 29.441 30.300 -0.008 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 -0.437 175.632 176.117 -0.080 0.000 2.421 12 I CA -0.610 60.615 61.300 -0.125 0.000 0.924 12 I CB 1.225 39.096 38.000 -0.216 0.000 1.786 12 I HN 0.403 nan 8.210 nan 0.000 0.677 13 S N 5.173 120.826 115.700 -0.078 0.000 2.898 13 S HA 0.138 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 57.358 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 1.763 64.858 63.100 -0.009 0.000 0.968 14 P CB -0.062 31.632 31.700 -0.010 0.000 0.783 15 R N -0.022 120.478 120.500 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 2.326 58.430 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 0.162 120.559 120.400 -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 -1.099 31.387 32.500 -0.024 0.000 0.736 16 K HN 0.090 nan 8.250 nan 0.000 0.446 17 V N 0.647 120.563 119.914 0.004 0.000 2.277 17 V HA -0.435 3.685 4.120 -0.000 0.000 0.256 17 V C 2.316 178.432 176.094 0.036 0.000 1.069 17 V CA 2.681 64.998 62.300 0.028 0.000 1.096 17 V CB -0.909 30.935 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 -0.260 4.079 4.340 -0.000 0.000 0.248 18 R C 2.347 178.672 176.300 0.042 0.000 1.127 18 R CA 2.543 58.669 56.100 0.043 0.000 0.943 18 R CB -0.659 29.665 30.300 0.040 0.000 0.891 18 R HN 0.507 nan 8.270 nan 0.000 0.439 19 L N 0.287 121.530 121.223 0.033 0.000 1.997 19 L HA -0.316 4.024 4.340 -0.000 0.000 0.216 19 L C 2.192 179.086 176.870 0.039 0.000 1.074 19 L CA 1.712 56.571 54.840 0.032 0.000 0.763 19 L CB -0.592 41.482 42.059 0.025 0.000 0.890 19 L HN 0.150 nan 8.230 nan 0.000 0.434 20 V N -0.329 119.609 119.914 0.040 0.000 2.313 20 V HA -0.462 3.657 4.120 -0.000 0.000 0.243 20 V C 2.312 178.437 176.094 0.052 0.000 0.999 20 V CA 2.799 65.129 62.300 0.049 0.000 1.083 20 V CB -1.432 30.426 31.823 0.059 0.000 0.738 20 V HN 0.498 nan 8.190 nan 0.000 0.510 21 V N -0.529 119.420 119.914 0.058 0.000 2.217 21 V HA -0.353 3.767 4.120 -0.000 0.000 0.248 21 V C 1.970 178.098 176.094 0.056 0.000 1.050 21 V CA 2.724 65.061 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 0.635 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 1.844 55.873 54.000 0.049 0.000 1.031 22 D CB -0.328 40.498 40.800 0.043 0.000 0.824 22 D HN 0.674 nan 8.370 nan 0.000 0.487 23 L N -0.546 120.702 121.223 0.043 0.000 2.739 23 L HA 0.181 4.521 4.340 -0.000 0.000 0.196 23 L C 1.968 178.863 176.870 0.041 0.000 1.405 23 L CA -0.111 54.752 54.840 0.038 0.000 2.722 23 L CB -0.518 41.564 42.059 0.038 0.000 2.563 23 L HN -0.038 nan 8.230 nan 0.000 1.005 24 I N -0.113 120.484 120.570 0.044 0.000 2.670 24 I HA -0.343 3.827 4.170 -0.000 0.000 0.270 24 I C 1.629 177.778 176.117 0.054 0.000 1.165 24 I CA 0.761 62.089 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 0.528 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 -0.141 4.198 4.340 -0.000 0.000 0.288 25 R C 1.010 177.353 176.300 0.072 0.000 0.918 25 R CA 1.221 57.361 56.100 0.065 0.000 1.161 25 R CB -0.381 29.953 30.300 0.055 0.000 1.096 25 R HN 0.472 nan 8.270 nan 0.000 0.471 26 G N 1.969 110.818 108.800 0.081 0.000 2.641 26 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.293 26 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.293 26 G C -0.628 174.284 174.900 0.019 0.000 0.541 26 G CA 0.768 45.920 45.100 0.086 0.000 1.196 26 G HN 0.469 nan 8.290 nan 0.000 0.237 27 K N 1.006 121.442 120.400 0.059 0.000 2.658 27 K HA 0.316 4.636 4.320 -0.000 0.000 0.293 27 K C -0.160 176.489 176.600 0.082 0.000 1.026 27 K CA -0.884 55.403 56.287 -0.000 0.000 0.871 27 K CB 1.249 33.758 32.500 0.015 0.000 1.524 27 K HN 0.387 nan 8.250 nan 0.000 0.400 28 S N 1.331 117.054 115.700 0.038 0.000 2.573 28 S HA -0.034 4.436 4.470 -0.000 0.000 0.297 28 S C 0.903 175.570 174.600 0.112 0.000 1.280 28 S CA -0.374 57.883 58.200 0.095 0.000 1.061 28 S CB 0.127 63.355 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 0.002 4.342 4.340 -0.000 0.000 0.198 29 L C 2.382 179.282 176.870 0.050 0.000 0.950 29 L CA 2.209 57.094 54.840 0.076 0.000 2.041 29 L CB -1.282 40.808 42.059 0.052 0.000 1.839 29 L HN 1.052 nan 8.230 nan 0.000 0.732 30 E N -0.535 119.685 120.200 0.033 0.000 2.727 30 E HA -0.458 3.892 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 2.627 59.041 56.400 0.024 0.000 1.491 30 E CB -0.759 28.956 29.700 0.025 0.000 1.357 30 E HN 0.695 nan 8.360 nan 0.000 0.447 31 E N 0.232 120.454 120.200 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 58.171 56.400 0.036 0.000 0.876 31 E CB -0.467 29.253 29.700 0.034 0.000 0.799 31 E HN 0.392 nan 8.360 nan 0.000 0.497 32 A N 1.293 124.137 122.820 0.039 0.000 1.958 32 A HA -0.246 4.074 4.320 -0.000 0.000 0.221 32 A C 2.094 179.696 177.584 0.030 0.000 1.178 32 A CA 2.005 54.066 52.037 0.039 0.000 0.642 32 A CB -0.881 18.145 19.000 0.043 0.000 0.816 32 A HN 0.420 nan 8.150 nan 0.000 0.453 33 R N -0.533 119.980 120.500 0.022 0.000 2.459 33 R HA -0.175 4.165 4.340 -0.000 0.000 0.235 33 R C 0.567 176.863 176.300 -0.007 0.000 1.178 33 R CA 1.314 57.415 56.100 0.001 0.000 1.072 33 R CB -0.420 29.879 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 0.754 121.360 120.570 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 -0.352 37.678 38.000 0.050 0.000 1.030 35 I HN 0.056 nan 8.210 nan 0.000 0.398 36 L N 0.095 121.338 121.223 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 0.749 55.604 54.840 0.025 0.000 0.799 36 L CB -0.491 41.581 42.059 0.022 0.000 0.925 36 L HN 0.262 nan 8.230 nan 0.000 0.446 37 R N -0.271 120.194 120.500 -0.058 0.000 2.073 37 R HA -0.189 4.151 4.340 -0.000 0.000 0.234 37 R C 1.107 177.249 176.300 -0.264 0.000 1.134 37 R CA 1.692 57.671 56.100 -0.201 0.000 0.952 37 R CB 0.042 30.181 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 0.147 4.697 4.550 -0.000 0.000 0.248 38 Y C 1.217 177.130 175.900 0.022 0.000 1.170 38 Y CA -0.180 57.932 58.100 0.021 0.000 1.201 38 Y CB 0.368 38.838 38.460 0.016 0.000 1.232 38 Y HN 0.048 nan 8.280 nan 0.000 0.537 39 T N -0.235 114.408 114.554 0.147 0.000 5.825 39 T HA 0.004 4.354 4.350 -0.000 0.000 0.383 39 T C 1.040 175.796 174.700 0.094 0.000 0.920 39 T CA 1.457 63.619 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 0.367 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 0.284 5.024 4.740 -0.000 0.000 0.164 40 N C -1.384 174.154 175.510 0.046 0.000 1.814 40 N CA -0.399 52.686 53.050 0.057 0.000 1.263 40 N CB -0.178 38.335 38.487 0.044 0.000 1.859 40 N HN 0.403 nan 8.380 nan 0.000 0.398 41 K N 1.966 122.384 120.400 0.030 0.000 2.500 41 K HA -0.205 4.115 4.320 -0.000 0.000 0.254 41 K C 0.937 177.546 176.600 0.016 0.000 1.046 41 K CA 0.576 56.871 56.287 0.015 0.000 1.109 41 K CB 0.022 32.527 32.500 0.008 0.000 0.736 41 K HN 0.409 nan 8.250 nan 0.000 0.440 42 R N 1.751 122.244 120.500 -0.012 0.000 0.918 42 R HA -0.279 4.061 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 2.027 58.108 56.100 -0.031 0.000 2.138 42 R CB -0.926 29.306 30.300 -0.114 0.000 0.465 42 R HN 0.880 nan 8.270 nan 0.000 0.799 43 G N -0.390 108.378 108.800 -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 2.654 47.770 45.100 0.027 0.000 2.210 43 G HN 1.080 nan 8.290 nan 0.000 0.878 44 A N -0.054 122.841 122.820 0.125 0.000 2.648 44 A HA -0.227 4.093 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 3.494 55.613 52.037 0.136 0.000 1.044 44 A CB -1.571 17.492 19.000 0.104 0.000 0.632 44 A HN 1.939 nan 8.150 nan 0.000 0.501 45 Y N -1.323 119.023 120.300 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 2.898 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 -0.288 119.998 119.950 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 0.286 0.000 1.248 46 F CB -1.631 37.483 39.000 0.191 0.000 0.924 46 F HN 0.150 nan 8.300 nan 0.000 0.553 47 V N 0.200 120.289 119.914 0.292 0.000 2.285 47 V HA -0.473 3.647 4.120 -0.000 0.000 0.259 47 V C 2.427 178.548 176.094 0.044 0.000 1.088 47 V CA 2.664 65.042 62.300 0.130 0.000 1.098 47 V CB -1.982 29.908 31.823 0.112 0.000 0.738 47 V HN 0.619 nan 8.190 nan 0.000 0.461 48 A N -0.139 122.694 122.820 0.021 0.000 1.859 48 A HA -0.382 3.938 4.320 -0.000 0.000 0.218 48 A C 2.185 179.716 177.584 -0.089 0.000 1.242 48 A CA 2.975 54.981 52.037 -0.051 0.000 0.661 48 A CB -0.882 18.056 19.000 -0.104 0.000 0.842 48 A HN 0.552 nan 8.150 nan 0.000 0.455 49 K N -0.644 119.664 120.400 -0.153 0.000 2.008 49 K HA -0.255 4.065 4.320 -0.000 0.000 0.231 49 K C 1.567 178.094 176.600 -0.122 0.000 1.031 49 K CA 2.728 58.911 56.287 -0.173 0.000 0.995 49 K CB -1.124 31.238 32.500 -0.229 0.000 0.747 49 K HN 0.273 nan 8.250 nan 0.000 0.447 50 V N 1.593 121.443 119.914 -0.105 0.000 3.398 50 V HA -0.190 3.930 4.120 -0.000 0.000 0.275 50 V C 1.802 177.859 176.094 -0.061 0.000 1.207 50 V CA 0.945 63.195 62.300 -0.084 0.000 1.189 50 V CB -0.426 31.358 31.823 -0.064 0.000 0.838 50 V HN 0.259 nan 8.190 nan 0.000 0.546 51 L N -1.186 120.002 121.223 -0.059 0.000 2.515 51 L HA 0.201 4.541 4.340 -0.000 0.000 0.223 51 L C 2.234 179.068 176.870 -0.059 0.000 1.079 51 L CA 0.933 55.744 54.840 -0.048 0.000 0.857 51 L CB -0.146 41.894 42.059 -0.031 0.000 1.050 51 L HN 0.180 nan 8.230 nan 0.000 0.476 52 E N -0.837 119.319 120.200 -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 0.889 57.246 56.400 -0.072 0.000 0.808 52 E CB -0.355 29.296 29.700 -0.083 0.000 0.768 52 E HN 0.174 nan 8.360 nan 0.000 0.453 53 S N 1.036 116.688 115.700 -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 58.845 58.200 -0.079 0.000 0.941 53 S CB -0.041 63.109 63.200 -0.082 0.000 0.763 53 S HN 0.354 nan 8.310 nan 0.000 0.532 54 A N 1.813 124.580 122.820 -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 0.130 122.908 122.820 -0.071 0.000 1.927 55 A HA 0.008 4.328 4.320 -0.000 0.000 0.220 55 A C 2.417 179.969 177.584 -0.054 0.000 1.185 55 A CA 2.748 54.750 52.037 -0.057 0.000 0.639 55 A CB -1.303 17.672 19.000 -0.042 0.000 0.820 55 A HN 1.150 nan 8.150 nan 0.000 0.451 56 A N -0.238 122.549 122.820 -0.055 0.000 1.904 56 A HA -0.233 4.087 4.320 -0.000 0.000 0.207 56 A C 1.826 179.382 177.584 -0.046 0.000 1.231 56 A CA 2.161 54.172 52.037 -0.044 0.000 0.655 56 A CB -1.172 17.800 19.000 -0.046 0.000 0.875 56 A HN 0.578 nan 8.150 nan 0.000 0.478 57 N N -0.382 118.278 118.700 -0.067 0.000 2.090 57 N HA -0.327 4.413 4.740 -0.000 0.000 0.156 57 N C 1.384 176.879 175.510 -0.025 0.000 0.679 57 N CA 2.863 55.863 53.050 -0.083 0.000 0.868 57 N CB -0.955 37.395 38.487 -0.229 0.000 0.926 57 N HN 0.700 nan 8.380 nan 0.000 1.155 58 A N -0.279 122.492 122.820 -0.081 0.000 3.002 58 A HA -0.077 4.243 4.320 -0.000 0.000 0.169 58 A C 2.223 179.843 177.584 0.059 0.000 0.967 58 A CA 2.030 54.086 52.037 0.032 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 3.664 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 -1.293 30.530 31.823 0.001 0.000 0.846 59 V HN 0.806 nan 8.190 nan 0.000 0.464 60 N N -0.070 118.645 118.700 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 2.108 55.175 53.050 0.028 0.000 0.847 60 N CB -0.322 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 -1.934 116.824 118.700 0.097 0.000 2.143 61 N HA 0.104 4.843 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 0.087 53.188 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 -0.163 118.893 119.070 -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 -0.450 55.583 56.048 -0.025 0.000 1.174 62 H CB 1.141 30.885 29.762 -0.030 0.000 1.581 62 H HN -0.017 nan 8.280 nan 0.000 0.553 66 E N 2.282 122.485 120.200 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 0.409 30.111 29.700 0.003 0.000 1.318 66 E HN 0.816 nan 8.360 nan 0.000 0.636 67 D N 0.067 120.475 120.400 0.014 0.000 2.913 67 D HA -0.396 4.244 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 2.727 56.743 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 0.461 120.990 120.500 0.048 0.000 2.576 68 R HA -0.176 4.164 4.340 -0.000 0.000 0.260 68 R C 0.340 176.707 176.300 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 -1.307 119.962 121.223 0.077 0.000 2.544 69 L HA 0.456 4.796 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 -0.853 53.997 54.840 0.017 0.000 0.812 69 L CB 0.252 42.280 42.059 -0.052 0.000 1.440 69 L HN 0.046 nan 8.230 nan 0.000 0.496 70 Y N -1.610 118.693 120.300 0.005 0.000 2.437 70 Y HA 0.425 4.974 4.550 -0.000 0.000 0.338 70 Y C -1.324 174.581 175.900 0.008 0.000 1.538 70 Y CA -1.234 56.870 58.100 0.006 0.000 1.079 70 Y CB 0.434 38.899 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 0.706 177.051 176.094 0.419 0.000 1.008 71 V CA -0.171 62.268 62.300 0.231 0.000 0.823 71 V CB 0.844 32.766 31.823 0.166 0.000 1.053 71 V HN 0.970 nan 8.190 nan 0.000 0.446 72 K N 2.780 123.349 120.400 0.282 0.000 2.173 72 K HA 0.019 4.339 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 1.994 58.548 56.287 0.445 0.000 0.929 72 K CB 0.147 32.746 32.500 0.165 0.000 0.720 72 K HN 1.145 nan 8.250 nan 0.000 0.453 73 A N -0.838 122.066 122.820 0.139 0.000 2.599 73 A HA 0.675 4.995 4.320 -0.000 0.000 0.294 73 A C -1.792 175.870 177.584 0.129 0.000 1.055 73 A CA -0.378 51.723 52.037 0.107 0.000 0.683 73 A CB 1.576 20.610 19.000 0.056 0.000 1.278 73 A HN 0.238 nan 8.150 nan 0.000 0.412 74 A N 0.480 123.395 122.820 0.157 0.000 2.517 74 A HA 0.881 5.201 4.320 -0.000 0.000 0.297 74 A C -1.168 176.589 177.584 0.290 0.000 1.050 74 A CA -0.234 51.925 52.037 0.203 0.000 0.694 74 A CB 1.028 20.105 19.000 0.128 0.000 1.277 74 A HN 2.314 nan 8.150 nan 0.000 0.400 75 Y N -0.776 119.547 120.300 0.039 0.000 2.670 75 Y HA 0.838 5.388 4.550 -0.000 0.000 0.334 75 Y C -1.522 174.413 175.900 0.058 0.000 1.185 75 Y CA -1.790 56.336 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 1.900 121.805 119.914 -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 2.050 33.876 31.823 0.004 0.000 1.021 76 V HN 0.953 nan 8.190 nan 0.000 0.426 77 D N 2.937 123.371 120.400 0.057 0.000 2.490 77 D HA 0.461 5.101 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 2.467 43.404 40.800 0.229 0.000 1.431 77 D HN 0.781 nan 8.370 nan 0.000 0.483 78 E N 0.061 120.303 120.200 0.071 0.000 2.227 78 E HA 0.686 5.036 4.350 -0.000 0.000 0.268 78 E C -0.400 176.182 176.600 -0.030 0.000 0.990 78 E CA -0.735 55.645 56.400 -0.033 0.000 0.856 78 E CB 1.481 31.170 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 0.242 4.201 3.960 -0.000 0.000 0.151 79 G HA3 0.242 4.201 3.960 -0.000 0.000 0.151 79 G C -2.674 172.157 174.900 -0.115 0.000 1.197 79 G CA -0.722 44.335 45.100 -0.072 0.000 1.053 79 G HN 0.499 nan 8.290 nan 0.000 0.546 80 P HA 0.155 nan 4.420 nan 0.000 0.265 80 P C 0.239 177.451 177.300 -0.147 0.000 1.132 80 P CA 1.239 64.247 63.100 -0.153 0.000 0.752 80 P CB 0.283 31.816 31.700 -0.279 0.000 0.728 81 A N 4.063 126.818 122.820 -0.109 0.000 2.951 81 A HA 0.638 4.957 4.320 -0.000 0.000 0.239 81 A C 0.197 177.722 177.584 -0.097 0.000 1.623 81 A CA -0.108 51.876 52.037 -0.090 0.000 0.868 81 A CB 0.446 19.410 19.000 -0.060 0.000 1.712 81 A HN 0.465 nan 8.150 nan 0.000 0.558 82 L N -0.606 120.573 121.223 -0.073 0.000 3.524 82 L HA 0.188 4.528 4.340 -0.000 0.000 0.337 82 L C -0.462 176.379 176.870 -0.048 0.000 1.330 82 L CA -0.011 54.789 54.840 -0.066 0.000 0.966 82 L CB -1.054 40.967 42.059 -0.064 0.000 1.395 82 L HN 0.697 nan 8.230 nan 0.000 0.616 83 K N 1.874 122.247 120.400 -0.044 0.000 2.345 83 K HA -0.178 4.142 4.320 -0.000 0.000 0.243 83 K C 0.129 176.711 176.600 -0.029 0.000 1.157 83 K CA 0.649 56.917 56.287 -0.033 0.000 1.198 83 K CB -0.000 32.482 32.500 -0.029 0.000 0.724 83 K HN 0.044 nan 8.250 nan 0.000 0.514 84 R N 1.592 122.076 120.500 -0.027 0.000 2.437 84 R HA 0.224 4.564 4.340 -0.000 0.000 0.310 84 R C -0.677 175.611 176.300 -0.019 0.000 0.955 84 R CA -0.909 55.177 56.100 -0.024 0.000 0.851 84 R CB 1.529 31.813 30.300 -0.026 0.000 1.161 84 R HN 0.467 nan 8.270 nan 0.000 0.446 85 V N 2.776 122.679 119.914 -0.017 0.000 2.583 85 V HA 0.566 4.686 4.120 -0.000 0.000 0.287 85 V C 0.096 176.181 176.094 -0.014 0.000 1.051 85 V CA -0.453 61.839 62.300 -0.014 0.000 1.010 85 V CB 0.741 32.557 31.823 -0.012 0.000 0.988 85 V HN 0.479 nan 8.190 nan 0.000 0.478 86 L N 2.493 123.709 121.223 -0.012 0.000 2.161 86 L HA 0.633 4.973 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 52.673 54.840 -0.012 0.000 0.987 86 L CB 2.009 44.061 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 -0.726 176.569 177.300 -0.007 0.000 1.185 87 P CA 0.165 63.260 63.100 -0.008 0.000 0.763 87 P CB 0.116 31.811 31.700 -0.008 0.000 0.776 88 R N 3.834 124.330 120.500 -0.007 0.000 2.561 88 R HA -0.010 4.330 4.340 -0.000 0.000 0.347 88 R C 1.228 177.525 176.300 -0.006 0.000 0.916 88 R CA 0.302 56.398 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 4.242 127.059 122.820 -0.006 0.000 2.297 89 A HA -0.323 3.997 4.320 -0.000 0.000 0.327 89 A C 0.913 178.494 177.584 -0.005 0.000 1.420 89 A CA 1.832 53.866 52.037 -0.005 0.000 1.185 89 A CB -0.709 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 -4.985 115.512 120.500 -0.005 0.000 3.989 90 R HA -0.258 4.082 4.340 -0.000 0.000 0.377 90 R C 1.090 177.387 176.300 -0.004 0.000 1.158 90 R CA 1.254 57.351 56.100 -0.005 0.000 1.035 90 R CB -2.112 28.185 30.300 -0.004 0.000 1.557 90 R HN 1.243 nan 8.270 nan 0.000 0.551 91 G N -0.811 107.986 108.800 -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 -0.322 174.576 174.900 -0.004 0.000 1.400 91 G CA -0.520 44.578 45.100 -0.004 0.000 0.912 91 G HN 0.037 nan 8.290 nan 0.000 0.638 92 R N 0.908 121.406 120.500 -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 -0.234 55.863 56.100 -0.005 0.000 0.916 92 R CB 1.920 32.218 30.300 -0.004 0.000 1.124 92 R HN 0.375 nan 8.270 nan 0.000 0.463 93 A N 2.165 124.981 122.820 -0.006 0.000 2.498 93 A HA 0.106 4.426 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 0.063 52.096 52.037 -0.007 0.000 0.766 93 A CB 0.207 19.203 19.000 -0.007 0.000 1.003 93 A HN 0.643 nan 8.150 nan 0.000 0.497 94 D N 2.289 122.684 120.400 -0.009 0.000 2.358 94 D HA 0.421 5.061 4.640 -0.000 0.000 0.253 94 D C -0.754 175.539 176.300 -0.011 0.000 1.288 94 D CA 0.239 54.233 54.000 -0.009 0.000 0.950 94 D CB 0.879 41.674 40.800 -0.009 0.000 1.197 94 D HN 0.407 nan 8.370 nan 0.000 0.550 95 I N 1.771 122.334 120.570 -0.012 0.000 2.525 95 I HA 0.391 4.561 4.170 -0.000 0.000 0.301 95 I C 0.426 176.533 176.117 -0.017 0.000 0.992 95 I CA -1.062 60.229 61.300 -0.015 0.000 1.162 95 I CB 1.172 39.163 38.000 -0.016 0.000 1.332 95 I HN 0.139 nan 8.210 nan 0.000 0.458 96 I N 2.437 122.995 120.570 -0.019 0.000 3.830 96 I HA 0.562 4.732 4.170 -0.000 0.000 0.272 96 I C -0.416 175.686 176.117 -0.026 0.000 1.333 96 I CA -1.694 59.593 61.300 -0.021 0.000 1.006 96 I CB 0.108 38.095 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 -1.305 175.270 176.600 -0.041 0.000 1.016 97 K CA -0.686 55.580 56.287 -0.036 0.000 0.928 97 K CB 1.496 33.975 32.500 -0.035 0.000 1.235 97 K HN 0.407 nan 8.250 nan 0.000 0.467 98 K N 3.575 123.947 120.400 -0.047 0.000 2.062 98 K HA 0.024 4.344 4.320 -0.000 0.000 0.251 98 K C 0.001 176.564 176.600 -0.062 0.000 1.113 98 K CA -0.058 56.197 56.287 -0.053 0.000 1.096 98 K CB -0.041 32.426 32.500 -0.056 0.000 1.099 98 K HN 0.200 nan 8.250 nan 0.000 0.350 99 R N 2.862 123.328 120.500 -0.058 0.000 3.072 99 R HA -0.041 4.298 4.340 -0.000 0.000 0.220 99 R C 0.859 177.108 176.300 -0.085 0.000 1.627 99 R CA 0.245 56.306 56.100 -0.065 0.000 1.079 99 R CB -1.746 28.525 30.300 -0.048 0.000 1.217 99 R HN 0.759 nan 8.270 nan 0.000 0.615 100 T N -0.887 113.602 114.554 -0.109 0.000 2.130 100 T HA -0.258 4.092 4.350 -0.000 0.000 0.423 100 T C 0.117 174.738 174.700 -0.132 0.000 0.912 100 T CA 0.331 62.349 62.100 -0.137 0.000 1.125 100 T CB -0.103 68.635 68.868 -0.216 0.000 1.009 100 T HN 0.512 nan 8.240 nan 0.000 0.525 101 S N -0.087 115.515 115.700 -0.163 0.000 2.561 101 S HA 0.337 4.807 4.470 -0.000 0.000 0.292 101 S C -1.012 173.521 174.600 -0.112 0.000 1.107 101 S CA -0.959 57.167 58.200 -0.123 0.000 0.969 101 S CB 0.786 63.974 63.200 -0.020 0.000 1.150 101 S HN 0.812 nan 8.310 nan 0.000 0.451 102 H N 1.986 121.064 119.070 0.014 0.000 2.546 102 H HA 0.575 5.131 4.556 -0.000 0.000 0.365 102 H C -0.201 175.091 175.328 -0.061 0.000 1.220 102 H CA -0.626 55.409 56.048 -0.021 0.000 1.386 102 H CB 0.843 30.568 29.762 -0.063 0.000 1.510 102 H HN 0.524 nan 8.280 nan 0.000 0.591 103 I N 2.334 122.930 120.570 0.042 0.000 2.678 103 I HA -0.040 4.130 4.170 -0.000 0.000 0.269 103 I C 0.041 176.083 176.117 -0.125 0.000 1.323 103 I CA -0.098 61.175 61.300 -0.046 0.000 0.982 103 I CB 0.811 38.829 38.000 0.030 0.000 1.321 103 I HN 0.566 nan 8.210 nan 0.000 0.519 104 T N 2.857 117.229 114.554 -0.302 0.000 2.881 104 T HA 0.811 5.161 4.350 -0.000 0.000 0.278 104 T C -0.257 174.398 174.700 -0.074 0.000 0.982 104 T CA -0.421 61.541 62.100 -0.231 0.000 0.989 104 T CB 2.081 70.723 68.868 -0.376 0.000 1.058 104 T HN 0.569 nan 8.240 nan 0.000 0.529 105 V N -0.144 119.791 119.914 0.035 0.000 2.859 105 V HA 0.424 4.544 4.120 -0.000 0.000 0.257 105 V C -0.859 175.261 176.094 0.043 0.000 1.691 105 V CA -1.196 61.146 62.300 0.071 0.000 0.901 105 V CB -0.067 31.776 31.823 0.034 0.000 1.246 105 V HN 1.113 nan 8.190 nan 0.000 0.466 106 I N 4.448 125.051 120.570 0.056 0.000 2.823 106 I HA 0.459 4.628 4.170 -0.000 0.000 0.290 106 I C -0.053 176.031 176.117 -0.055 0.000 1.091 106 I CA -0.589 60.711 61.300 -0.002 0.000 1.365 106 I CB 1.623 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 4.388 125.540 121.223 -0.118 0.000 2.490 107 L HA 0.418 4.758 4.340 -0.000 0.000 0.261 107 L C -0.444 176.287 176.870 -0.232 0.000 1.232 107 L CA -0.161 54.576 54.840 -0.172 0.000 0.892 107 L CB 0.862 42.851 42.059 -0.116 0.000 1.085 107 L HN 0.698 nan 8.230 nan 0.000 0.491 108 G N 1.447 110.000 108.800 -0.412 0.000 2.471 108 G HA2 0.475 4.435 3.960 -0.000 0.000 0.332 108 G HA3 0.475 4.435 3.960 -0.000 0.000 0.332 108 G C -0.777 173.849 174.900 -0.456 0.000 1.176 108 G CA -0.467 44.411 45.100 -0.369 0.000 0.949 108 G HN 0.563 nan 8.290 nan 0.000 0.488 109 E N 1.108 121.186 120.200 -0.204 0.000 2.130 109 E HA 0.396 4.745 4.350 -0.000 0.000 0.284 109 E C 0.259 176.883 176.600 0.040 0.000 1.018 109 E CA -0.777 55.574 56.400 -0.081 0.000 0.817 109 E CB 1.276 30.961 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