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 1id3_1_G DATA FIRST_RESID 13 DATA SEQUENCE KASQSRSAKA GLTFPVGRVH RLLRRGNYAQ RIGSGAPVYL TAVLEYLAAE DATA SEQUENCE ILELAGNAAR DNKKTRIIPR HLQLAIRNDD ELNKLLGNVT IAQGGVLPNI DATA SEQUENCE HQNLLPKK 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.601 176.600 0.002 0.000 0.988 13 K CA 0.000 56.288 56.287 0.002 0.000 0.838 13 K CB 0.000 32.501 32.500 0.002 0.000 1.064 14 A N 1.500 124.321 122.820 0.002 0.000 2.577 14 A HA 0.359 4.681 4.320 0.003 0.000 0.233 14 A C -0.090 177.495 177.584 0.002 0.000 1.076 14 A CA 1.159 53.197 52.037 0.002 0.000 0.767 14 A CB -0.260 18.741 19.000 0.002 0.000 1.017 14 A HN 0.674 nan 8.150 nan 0.000 0.511 15 S N 0.562 116.263 115.700 0.002 0.000 2.558 15 S HA 0.517 4.988 4.470 0.003 0.000 0.277 15 S C -0.860 173.741 174.600 0.003 0.000 1.143 15 S CA -0.887 57.315 58.200 0.002 0.000 0.865 15 S CB 0.808 64.009 63.200 0.002 0.000 1.102 15 S HN 0.837 nan 8.310 nan 0.000 0.454 16 Q N 0.864 120.666 119.800 0.003 0.000 2.298 16 Q HA 0.721 5.063 4.340 0.003 0.000 0.181 16 Q C 0.017 176.020 176.000 0.005 0.000 1.004 16 Q CA -0.887 54.919 55.803 0.004 0.000 1.050 16 Q CB 0.959 29.699 28.738 0.004 0.000 1.254 16 Q HN 0.935 nan 8.270 nan 0.000 0.531 17 S N -1.110 114.594 115.700 0.007 0.000 2.638 17 S HA 0.372 4.844 4.470 0.003 0.000 0.298 17 S C 0.476 175.081 174.600 0.007 0.000 1.111 17 S CA -0.801 57.404 58.200 0.008 0.000 1.027 17 S CB 1.774 64.982 63.200 0.014 0.000 1.064 17 S HN 0.574 nan 8.310 nan 0.000 0.525 18 R N 0.642 121.144 120.500 0.004 0.000 2.120 18 R HA -0.064 4.277 4.340 0.003 0.000 0.234 18 R C 2.107 178.413 176.300 0.011 0.000 1.123 18 R CA 1.553 57.653 56.100 -0.001 0.000 0.975 18 R CB -0.531 29.761 30.300 -0.013 0.000 0.866 18 R HN 0.749 nan 8.270 nan 0.000 0.446 19 S N 0.345 116.059 115.700 0.023 0.000 2.368 19 S HA -0.117 4.355 4.470 0.003 0.000 0.224 19 S C 1.996 176.612 174.600 0.027 0.000 1.029 19 S CA 1.115 59.336 58.200 0.036 0.000 0.988 19 S CB -0.092 63.140 63.200 0.053 0.000 0.838 19 S HN 0.478 nan 8.310 nan 0.000 0.462 20 A N 2.019 124.851 122.820 0.020 0.000 1.908 20 A HA -0.164 4.158 4.320 0.003 0.000 0.218 20 A C 2.045 179.634 177.584 0.009 0.000 1.181 20 A CA 1.547 53.593 52.037 0.015 0.000 0.627 20 A CB -0.450 18.557 19.000 0.012 0.000 0.818 20 A HN 0.466 nan 8.150 nan 0.000 0.445 21 K N -0.346 120.057 120.400 0.006 0.000 2.026 21 K HA -0.055 4.267 4.320 0.003 0.000 0.208 21 K C 1.999 178.599 176.600 -0.001 0.000 1.048 21 K CA 1.272 57.559 56.287 0.001 0.000 0.929 21 K CB -0.323 32.175 32.500 -0.002 0.000 0.713 21 K HN 0.408 nan 8.250 nan 0.000 0.439 22 A N 0.610 123.430 122.820 0.001 0.000 2.235 22 A HA 0.158 4.479 4.320 0.003 0.000 0.208 22 A C 1.229 178.808 177.584 -0.009 0.000 1.172 22 A CA 0.750 52.784 52.037 -0.005 0.000 0.786 22 A CB -0.586 18.412 19.000 -0.003 0.000 0.804 22 A HN 0.463 nan 8.150 nan 0.000 0.479 23 G N -0.976 107.824 108.800 -0.001 0.000 2.221 23 G HA2 -0.218 3.743 3.960 0.003 0.000 0.265 23 G HA3 -0.218 3.743 3.960 0.003 0.000 0.265 23 G C -0.092 174.809 174.900 0.002 0.000 1.041 23 G CA 0.611 45.710 45.100 -0.002 0.000 0.807 23 G HN 0.498 nan 8.290 nan 0.000 0.502 24 L N -1.111 120.122 121.223 0.017 0.000 2.322 24 L HA 0.789 5.131 4.340 0.003 0.000 0.269 24 L C 1.327 178.242 176.870 0.075 0.000 1.012 24 L CA -0.206 54.656 54.840 0.036 0.000 0.815 24 L CB 2.116 44.200 42.059 0.041 0.000 1.295 24 L HN 0.218 nan 8.230 nan 0.000 0.438 25 T N -1.542 113.089 114.554 0.127 0.000 3.084 25 T HA 0.305 4.657 4.350 0.003 0.000 0.270 25 T C -0.136 174.740 174.700 0.294 0.000 1.008 25 T CA -0.066 62.134 62.100 0.167 0.000 0.900 25 T CB 0.032 68.986 68.868 0.143 0.000 1.084 25 T HN 0.125 nan 8.240 nan 0.000 0.538 26 F N 3.586 123.542 119.950 0.009 0.000 2.422 26 F HA 0.524 5.052 4.527 0.003 0.000 0.333 26 F C -2.094 173.715 175.800 0.016 0.000 1.095 26 F CA -3.164 54.843 58.000 0.013 0.000 1.038 26 F CB 1.555 40.564 39.000 0.015 0.000 1.156 26 F HN -0.038 nan 8.300 nan 0.000 0.483 27 P HA -0.008 nan 4.420 nan 0.000 0.257 27 P C 0.642 177.996 177.300 0.089 0.000 1.227 27 P CA 0.417 63.548 63.100 0.053 0.000 0.981 27 P CB 0.437 32.134 31.700 -0.006 0.000 1.044 28 V N 4.248 124.215 119.914 0.089 0.000 2.358 28 V HA -0.150 3.972 4.120 0.003 0.000 0.246 28 V C 2.785 178.937 176.094 0.096 0.000 1.047 28 V CA 2.525 64.878 62.300 0.088 0.000 1.035 28 V CB -1.553 30.305 31.823 0.058 0.000 0.658 28 V HN 0.545 nan 8.190 nan 0.000 0.452 29 G N -0.210 108.636 108.800 0.076 0.000 2.418 29 G HA2 -0.287 3.675 3.960 0.003 0.000 0.217 29 G HA3 -0.287 3.675 3.960 0.003 0.000 0.217 29 G C 1.719 176.697 174.900 0.129 0.000 1.158 29 G CA 0.951 46.109 45.100 0.097 0.000 0.771 29 G HN 0.443 nan 8.290 nan 0.000 0.545 30 R N -0.044 120.508 120.500 0.086 0.000 2.070 30 R HA -0.042 4.300 4.340 0.003 0.000 0.233 30 R C 2.574 178.923 176.300 0.082 0.000 1.137 30 R CA 1.587 57.727 56.100 0.067 0.000 0.945 30 R CB -0.529 29.791 30.300 0.034 0.000 0.845 30 R HN 0.207 nan 8.270 nan 0.000 0.430 31 V N 0.569 120.541 119.914 0.097 0.000 2.568 31 V HA -0.233 3.889 4.120 0.003 0.000 0.253 31 V C 2.125 178.286 176.094 0.111 0.000 1.072 31 V CA 2.215 64.575 62.300 0.099 0.000 1.084 31 V CB -0.742 31.151 31.823 0.116 0.000 0.676 31 V HN 0.497 nan 8.190 nan 0.000 0.469 32 H N 0.012 119.109 119.070 0.044 0.000 2.403 32 H HA -0.019 4.539 4.556 0.002 0.000 0.298 32 H C 2.435 177.791 175.328 0.047 0.000 1.059 32 H CA 1.746 57.819 56.048 0.041 0.000 1.363 32 H CB 0.018 29.802 29.762 0.037 0.000 1.410 32 H HN 0.237 nan 8.280 nan 0.000 0.528 33 R N -0.022 120.502 120.500 0.039 0.000 2.070 33 R HA -0.096 4.246 4.340 0.003 0.000 0.232 33 R C 2.314 178.607 176.300 -0.012 0.000 1.138 33 R CA 1.731 57.830 56.100 -0.002 0.000 0.936 33 R CB -0.339 29.985 30.300 0.040 0.000 0.839 33 R HN 0.337 nan 8.270 nan 0.000 0.429 34 L N 0.758 121.999 121.223 0.030 0.000 2.043 34 L HA -0.260 4.081 4.340 0.003 0.000 0.212 34 L C 2.579 179.518 176.870 0.116 0.000 1.075 34 L CA 1.309 56.190 54.840 0.068 0.000 0.752 34 L CB -0.593 41.514 42.059 0.079 0.000 0.891 34 L HN 0.299 nan 8.230 nan 0.000 0.432 35 L N -0.632 120.621 121.223 0.051 0.000 2.042 35 L HA -0.227 4.115 4.340 0.003 0.000 0.210 35 L C 2.995 179.922 176.870 0.094 0.000 1.076 35 L CA 1.434 56.301 54.840 0.046 0.000 0.749 35 L CB -0.336 41.681 42.059 -0.070 0.000 0.893 35 L HN 0.200 nan 8.230 nan 0.000 0.432 36 R N -0.372 120.094 120.500 -0.056 0.000 2.061 36 R HA -0.087 4.255 4.340 0.003 0.000 0.230 36 R C 2.193 178.499 176.300 0.010 0.000 1.140 36 R CA 1.293 57.361 56.100 -0.054 0.000 0.940 36 R CB -0.333 29.883 30.300 -0.139 0.000 0.839 36 R HN 0.342 nan 8.270 nan 0.000 0.429 37 R N 0.286 120.787 120.500 0.001 0.000 2.307 37 R HA 0.020 4.361 4.340 0.003 0.000 0.199 37 R C 1.863 178.146 176.300 -0.028 0.000 1.000 37 R CA 0.682 56.776 56.100 -0.010 0.000 1.023 37 R CB -0.072 30.223 30.300 -0.008 0.000 0.908 37 R HN 0.282 nan 8.270 nan 0.000 0.473 38 G N 0.995 109.809 108.800 0.025 0.000 2.848 38 G HA2 -0.147 3.815 3.960 0.003 0.000 0.208 38 G HA3 -0.147 3.815 3.960 0.003 0.000 0.208 38 G C -0.117 174.421 174.900 -0.604 0.000 1.152 38 G CA -0.354 44.664 45.100 -0.135 0.000 0.789 38 G HN 0.428 nan 8.290 nan 0.000 0.531 39 N N -1.232 117.292 118.700 -0.294 0.000 2.608 39 N HA -0.203 4.539 4.740 0.003 0.000 0.273 39 N C -0.210 175.041 175.510 -0.432 0.000 1.133 39 N CA 0.281 53.161 53.050 -0.284 0.000 0.726 39 N CB -0.583 37.756 38.487 -0.245 0.000 0.890 39 N HN 0.543 nan 8.380 nan 0.000 0.548 40 Y N -0.958 119.334 120.300 -0.013 0.000 2.494 40 Y HA 0.571 5.122 4.550 0.002 0.000 0.271 40 Y C 0.847 176.741 175.900 -0.009 0.000 1.113 40 Y CA 0.360 58.455 58.100 -0.009 0.000 1.240 40 Y CB 0.939 39.394 38.460 -0.008 0.000 1.268 40 Y HN 0.424 nan 8.280 nan 0.000 0.510 41 A N -0.211 122.696 122.820 0.145 0.000 2.549 41 A HA 0.239 4.561 4.320 0.003 0.000 0.291 41 A C 0.072 177.686 177.584 0.049 0.000 1.034 41 A CA -0.465 51.618 52.037 0.077 0.000 0.655 41 A CB 0.624 19.667 19.000 0.072 0.000 1.299 41 A HN 0.035 nan 8.150 nan 0.000 0.427 42 Q N -0.155 119.664 119.800 0.031 0.000 2.030 42 Q HA -0.085 4.257 4.340 0.003 0.000 0.204 42 Q C 0.393 176.407 176.000 0.023 0.000 0.986 42 Q CA 1.394 57.210 55.803 0.021 0.000 0.843 42 Q CB 0.025 28.773 28.738 0.016 0.000 0.904 42 Q HN 0.620 nan 8.270 nan 0.000 0.420 43 R N 0.244 120.760 120.500 0.027 0.000 2.604 43 R HA 0.430 4.772 4.340 0.003 0.000 0.287 43 R C -0.882 175.439 176.300 0.035 0.000 0.970 43 R CA -0.720 55.398 56.100 0.031 0.000 0.946 43 R CB 1.541 31.859 30.300 0.030 0.000 1.127 43 R HN 0.147 nan 8.270 nan 0.000 0.473 44 I N 2.199 122.796 120.570 0.045 0.000 2.420 44 I HA 0.218 4.390 4.170 0.003 0.000 0.282 44 I C 0.864 177.063 176.117 0.137 0.000 1.019 44 I CA -0.625 60.713 61.300 0.062 0.000 1.130 44 I CB 0.857 38.849 38.000 -0.014 0.000 1.262 44 I HN 0.733 nan 8.210 nan 0.000 0.454 45 G N 3.862 112.717 108.800 0.090 0.000 2.562 45 G HA2 0.160 4.121 3.960 0.003 0.000 0.233 45 G HA3 0.160 4.121 3.960 0.003 0.000 0.233 45 G C 0.969 175.934 174.900 0.108 0.000 1.266 45 G CA 0.196 45.342 45.100 0.077 0.000 0.852 45 G HN 0.736 nan 8.290 nan 0.000 0.581 46 S N 0.854 116.585 115.700 0.051 0.000 2.423 46 S HA -0.035 4.437 4.470 0.003 0.000 0.231 46 S C 2.174 176.765 174.600 -0.015 0.000 1.014 46 S CA 1.062 59.253 58.200 -0.015 0.000 0.965 46 S CB 0.025 63.206 63.200 -0.031 0.000 0.785 46 S HN 0.868 nan 8.310 nan 0.000 0.495 47 G N 0.929 109.743 108.800 0.024 0.000 2.595 47 G HA2 0.377 4.339 3.960 0.003 0.000 0.213 47 G HA3 0.377 4.339 3.960 0.003 0.000 0.213 47 G C 1.549 176.502 174.900 0.089 0.000 1.141 47 G CA 0.337 45.465 45.100 0.047 0.000 0.806 47 G HN 0.633 nan 8.290 nan 0.000 0.530 48 A N 2.176 125.041 122.820 0.075 0.000 1.903 48 A HA -0.083 4.239 4.320 0.003 0.000 0.219 48 A C 0.983 178.648 177.584 0.135 0.000 1.191 48 A CA 2.229 54.315 52.037 0.081 0.000 0.638 48 A CB -1.243 17.785 19.000 0.048 0.000 0.823 48 A HN 0.420 nan 8.150 nan 0.000 0.451 49 P HA -0.056 nan 4.420 nan 0.000 0.219 49 P C 1.588 178.964 177.300 0.126 0.000 1.150 49 P CA 1.325 64.526 63.100 0.167 0.000 0.814 49 P CB -0.191 31.671 31.700 0.268 0.000 0.787 50 V N -0.813 119.163 119.914 0.103 0.000 2.358 50 V HA -0.237 3.885 4.120 0.003 0.000 0.246 50 V C 2.627 178.773 176.094 0.087 0.000 1.047 50 V CA 1.653 63.998 62.300 0.075 0.000 1.035 50 V CB -1.444 30.410 31.823 0.053 0.000 0.658 50 V HN -0.025 nan 8.190 nan 0.000 0.452 51 Y N 0.040 120.345 120.300 0.009 0.000 2.114 51 Y HA -0.256 4.296 4.550 0.003 0.000 0.284 51 Y C 2.327 178.229 175.900 0.004 0.000 1.143 51 Y CA 1.989 60.088 58.100 -0.001 0.000 1.135 51 Y CB -0.202 38.255 38.460 -0.005 0.000 0.980 51 Y HN 0.189 nan 8.280 nan 0.000 0.499 52 L N -0.113 121.265 121.223 0.258 0.000 1.971 52 L HA -0.263 4.079 4.340 0.003 0.000 0.215 52 L C 2.292 179.213 176.870 0.085 0.000 1.072 52 L CA 2.728 57.664 54.840 0.161 0.000 0.758 52 L CB -1.348 40.778 42.059 0.111 0.000 0.889 52 L HN 0.284 nan 8.230 nan 0.000 0.433 53 T N 0.003 114.609 114.554 0.087 0.000 2.699 53 T HA -0.254 4.098 4.350 0.003 0.000 0.268 53 T C 1.888 176.586 174.700 -0.004 0.000 1.036 53 T CA 1.511 63.666 62.100 0.091 0.000 1.147 53 T CB -0.673 68.267 68.868 0.120 0.000 0.862 53 T HN 0.574 nan 8.240 nan 0.000 0.446 54 A N 0.960 123.745 122.820 -0.058 0.000 1.865 54 A HA -0.085 4.237 4.320 0.003 0.000 0.217 54 A C 2.609 180.116 177.584 -0.127 0.000 1.191 54 A CA 1.678 53.632 52.037 -0.137 0.000 0.623 54 A CB -1.180 17.679 19.000 -0.236 0.000 0.826 54 A HN 0.340 nan 8.150 nan 0.000 0.444 55 V N 0.294 120.142 119.914 -0.109 0.000 2.219 55 V HA -0.331 3.791 4.120 0.003 0.000 0.248 55 V C 2.619 178.729 176.094 0.027 0.000 1.053 55 V CA 2.270 64.566 62.300 -0.006 0.000 1.009 55 V CB -0.933 30.914 31.823 0.041 0.000 0.636 55 V HN 0.606 nan 8.190 nan 0.000 0.445 56 L N -0.300 120.916 121.223 -0.012 0.000 1.997 56 L HA -0.315 4.027 4.340 0.003 0.000 0.216 56 L C 2.625 179.313 176.870 -0.304 0.000 1.074 56 L CA 2.468 57.281 54.840 -0.045 0.000 0.763 56 L CB -0.768 41.347 42.059 0.093 0.000 0.890 56 L HN 0.462 nan 8.230 nan 0.000 0.434 57 E N -0.829 118.997 120.200 -0.624 0.000 2.160 57 E HA -0.279 4.073 4.350 0.003 0.000 0.195 57 E C 2.087 178.406 176.600 -0.468 0.000 0.991 57 E CA 1.243 56.969 56.400 -1.123 0.000 0.810 57 E CB -0.132 29.017 29.700 -0.918 0.000 0.742 57 E HN 0.435 nan 8.360 nan 0.000 0.466 58 Y N 1.423 121.525 120.300 -0.332 0.000 2.034 58 Y HA -0.267 4.285 4.550 0.003 0.000 0.269 58 Y C 1.972 177.779 175.900 -0.156 0.000 1.125 58 Y CA 2.045 60.023 58.100 -0.203 0.000 1.097 58 Y CB -0.864 37.502 38.460 -0.157 0.000 0.978 58 Y HN -0.003 nan 8.280 nan 0.000 0.480 59 L N 0.440 121.340 121.223 -0.538 0.000 2.051 59 L HA -0.332 4.010 4.340 0.003 0.000 0.214 59 L C 2.801 179.475 176.870 -0.327 0.000 1.076 59 L CA 1.541 56.079 54.840 -0.502 0.000 0.758 59 L CB -1.390 40.556 42.059 -0.188 0.000 0.890 59 L HN 0.436 nan 8.230 nan 0.000 0.433 60 A N 0.046 122.724 122.820 -0.237 0.000 1.917 60 A HA -0.223 4.099 4.320 0.003 0.000 0.219 60 A C 2.493 180.002 177.584 -0.126 0.000 1.182 60 A CA 2.182 54.148 52.037 -0.119 0.000 0.633 60 A CB -0.722 18.216 19.000 -0.104 0.000 0.819 60 A HN 0.456 nan 8.150 nan 0.000 0.448 61 A N -1.058 121.641 122.820 -0.202 0.000 2.021 61 A HA 0.067 4.389 4.320 0.003 0.000 0.216 61 A C 1.895 179.377 177.584 -0.170 0.000 1.163 61 A CA 1.707 53.661 52.037 -0.139 0.000 0.676 61 A CB -0.311 18.620 19.000 -0.114 0.000 0.818 61 A HN 0.519 nan 8.150 nan 0.000 0.453 62 E N 0.259 120.270 120.200 -0.313 0.000 2.031 62 E HA -0.158 4.194 4.350 0.003 0.000 0.193 62 E C 1.563 178.061 176.600 -0.171 0.000 0.994 62 E CA 1.416 57.630 56.400 -0.310 0.000 0.800 62 E CB -0.321 29.044 29.700 -0.558 0.000 0.752 62 E HN 0.438 nan 8.360 nan 0.000 0.447 63 I N 0.415 120.897 120.570 -0.146 0.000 2.142 63 I HA -0.225 3.947 4.170 0.003 0.000 0.240 63 I C 2.346 178.433 176.117 -0.050 0.000 1.078 63 I CA 0.980 62.235 61.300 -0.076 0.000 1.343 63 I CB -0.592 37.379 38.000 -0.048 0.000 1.046 63 I HN 0.198 nan 8.210 nan 0.000 0.405 64 L N -0.120 121.075 121.223 -0.046 0.000 2.010 64 L HA -0.339 4.003 4.340 0.003 0.000 0.219 64 L C 2.579 179.432 176.870 -0.028 0.000 1.077 64 L CA 1.974 56.800 54.840 -0.023 0.000 0.773 64 L CB -0.534 41.517 42.059 -0.014 0.000 0.892 64 L HN 0.299 nan 8.230 nan 0.000 0.436 65 E N 0.261 120.435 120.200 -0.043 0.000 2.023 65 E HA -0.232 4.119 4.350 0.003 0.000 0.196 65 E C 2.148 178.728 176.600 -0.035 0.000 1.003 65 E CA 1.548 57.926 56.400 -0.036 0.000 0.809 65 E CB -0.340 29.336 29.700 -0.039 0.000 0.755 65 E HN 0.354 nan 8.360 nan 0.000 0.449 66 L N 0.100 121.301 121.223 -0.037 0.000 2.013 66 L HA -0.239 4.103 4.340 0.003 0.000 0.212 66 L C 2.590 179.447 176.870 -0.021 0.000 1.073 66 L CA 1.438 56.262 54.840 -0.028 0.000 0.753 66 L CB -0.677 41.366 42.059 -0.027 0.000 0.890 66 L HN 0.266 nan 8.230 nan 0.000 0.432 67 A N 0.095 122.907 122.820 -0.013 0.000 1.972 67 A HA -0.111 4.211 4.320 0.003 0.000 0.219 67 A C 2.386 179.951 177.584 -0.032 0.000 1.169 67 A CA 1.681 53.723 52.037 0.008 0.000 0.635 67 A CB -1.159 17.858 19.000 0.028 0.000 0.810 67 A HN 0.474 nan 8.150 nan 0.000 0.446 68 G N 0.138 108.911 108.800 -0.045 0.000 2.414 68 G HA2 -0.250 3.712 3.960 0.003 0.000 0.215 68 G HA3 -0.250 3.712 3.960 0.003 0.000 0.215 68 G C 1.360 176.196 174.900 -0.107 0.000 1.188 68 G CA 1.089 46.145 45.100 -0.074 0.000 0.783 68 G HN 0.554 nan 8.290 nan 0.000 0.537 69 N N 1.533 120.189 118.700 -0.073 0.000 2.061 69 N HA -0.109 4.632 4.740 0.003 0.000 0.193 69 N C 2.453 177.906 175.510 -0.095 0.000 1.030 69 N CA 1.573 54.582 53.050 -0.069 0.000 0.856 69 N CB -0.727 37.735 38.487 -0.041 0.000 1.023 69 N HN 0.329 nan 8.380 nan 0.000 0.424 70 A N 0.852 123.621 122.820 -0.085 0.000 1.896 70 A HA -0.215 4.107 4.320 0.003 0.000 0.220 70 A C 2.346 179.795 177.584 -0.225 0.000 1.206 70 A CA 2.734 54.726 52.037 -0.075 0.000 0.647 70 A CB -1.345 17.660 19.000 0.008 0.000 0.828 70 A HN 0.381 nan 8.150 nan 0.000 0.455 71 A N -0.575 121.929 122.820 -0.527 0.000 1.858 71 A HA -0.170 4.152 4.320 0.003 0.000 0.216 71 A C 2.223 179.602 177.584 -0.341 0.000 1.190 71 A CA 1.732 53.235 52.037 -0.891 0.000 0.617 71 A CB -0.535 17.946 19.000 -0.864 0.000 0.827 71 A HN 0.579 nan 8.150 nan 0.000 0.443 72 R N -0.066 120.310 120.500 -0.207 0.000 2.105 72 R HA -0.118 4.223 4.340 0.003 0.000 0.239 72 R C 1.607 177.860 176.300 -0.077 0.000 1.135 72 R CA 1.381 57.415 56.100 -0.110 0.000 0.967 72 R CB -0.496 29.757 30.300 -0.078 0.000 0.861 72 R HN 0.501 nan 8.270 nan 0.000 0.442 73 D N 0.277 120.632 120.400 -0.076 0.000 2.228 73 D HA -0.186 4.455 4.640 0.003 0.000 0.203 73 D C 0.788 177.073 176.300 -0.025 0.000 0.988 73 D CA 1.112 55.088 54.000 -0.040 0.000 0.864 73 D CB -0.248 40.534 40.800 -0.030 0.000 0.928 73 D HN 0.361 nan 8.370 nan 0.000 0.469 74 N N 0.369 119.050 118.700 -0.032 0.000 2.320 74 N HA -0.031 4.711 4.740 0.003 0.000 0.237 74 N C -0.376 175.136 175.510 0.003 0.000 1.129 74 N CA -0.147 52.906 53.050 0.005 0.000 0.854 74 N CB 0.007 38.527 38.487 0.056 0.000 1.083 74 N HN -0.123 nan 8.380 nan 0.000 0.504 75 K N 0.185 120.577 120.400 -0.015 0.000 3.020 75 K HA -0.192 4.129 4.320 0.003 0.000 0.266 75 K C -0.901 175.696 176.600 -0.005 0.000 1.067 75 K CA 1.010 57.291 56.287 -0.010 0.000 0.780 75 K CB -1.112 31.388 32.500 0.000 0.000 1.220 75 K HN 0.472 nan 8.250 nan 0.000 0.483 76 K N -0.335 120.055 120.400 -0.016 0.000 2.259 76 K HA 0.246 4.568 4.320 0.003 0.000 0.249 76 K C 1.306 177.889 176.600 -0.028 0.000 0.942 76 K CA -0.028 56.261 56.287 0.004 0.000 0.816 76 K CB 1.453 33.993 32.500 0.066 0.000 1.155 76 K HN 0.147 nan 8.250 nan 0.000 0.428 77 T N -1.757 112.795 114.554 -0.003 0.000 3.014 77 T HA 0.081 4.433 4.350 0.003 0.000 0.250 77 T C 0.631 175.333 174.700 0.003 0.000 1.060 77 T CA -0.034 62.059 62.100 -0.012 0.000 1.040 77 T CB 0.224 69.090 68.868 -0.003 0.000 0.971 77 T HN 0.397 nan 8.240 nan 0.000 0.497 78 R N 1.114 121.638 120.500 0.040 0.000 2.295 78 R HA 0.553 4.894 4.340 0.003 0.000 0.324 78 R C -0.793 175.596 176.300 0.148 0.000 0.968 78 R CA -0.843 55.297 56.100 0.066 0.000 0.837 78 R CB 0.628 30.964 30.300 0.059 0.000 1.133 78 R HN 0.336 nan 8.270 nan 0.000 0.450 79 I N 7.345 127.997 120.570 0.138 0.000 2.581 79 I HA 0.054 4.225 4.170 0.003 0.000 0.285 79 I C 0.667 176.916 176.117 0.220 0.000 1.129 79 I CA 0.241 61.707 61.300 0.277 0.000 1.397 79 I CB 0.282 38.360 38.000 0.130 0.000 1.399 79 I HN 0.519 nan 8.210 nan 0.000 0.537 80 I N 4.632 125.317 120.570 0.192 0.000 2.863 80 I HA 0.467 4.639 4.170 0.003 0.000 0.311 80 I C -2.155 173.904 176.117 -0.098 0.000 1.026 80 I CA -2.496 58.769 61.300 -0.058 0.000 1.077 80 I CB 0.969 38.858 38.000 -0.186 0.000 1.262 80 I HN 0.211 nan 8.210 nan 0.000 0.461 81 P HA -0.225 nan 4.420 nan 0.000 0.217 81 P C 1.478 178.732 177.300 -0.075 0.000 1.151 81 P CA 1.538 64.608 63.100 -0.051 0.000 0.849 81 P CB -0.038 31.637 31.700 -0.041 0.000 0.787 82 R N -0.425 119.978 120.500 -0.162 0.000 2.103 82 R HA -0.211 4.131 4.340 0.003 0.000 0.242 82 R C 2.067 178.321 176.300 -0.076 0.000 1.142 82 R CA 1.987 57.996 56.100 -0.151 0.000 0.960 82 R CB -1.574 28.586 30.300 -0.233 0.000 0.858 82 R HN 0.373 nan 8.270 nan 0.000 0.439 83 H N -0.451 118.618 119.070 -0.001 0.000 2.293 83 H HA -0.070 4.488 4.556 0.003 0.000 0.300 83 H C 2.063 177.389 175.328 -0.004 0.000 1.082 83 H CA 1.618 57.665 56.048 -0.002 0.000 1.308 83 H CB -0.170 29.591 29.762 -0.002 0.000 1.375 83 H HN 0.091 nan 8.280 nan 0.000 0.495 84 L N 0.410 121.701 121.223 0.113 0.000 2.013 84 L HA -0.292 4.050 4.340 0.003 0.000 0.212 84 L C 2.722 179.613 176.870 0.035 0.000 1.073 84 L CA 1.511 56.385 54.840 0.057 0.000 0.753 84 L CB -0.422 41.658 42.059 0.035 0.000 0.890 84 L HN 0.316 nan 8.230 nan 0.000 0.432 85 Q N 0.730 120.545 119.800 0.024 0.000 1.917 85 Q HA -0.208 4.134 4.340 0.003 0.000 0.205 85 Q C 2.199 178.213 176.000 0.023 0.000 0.988 85 Q CA 1.871 57.683 55.803 0.015 0.000 0.851 85 Q CB -0.651 28.089 28.738 0.003 0.000 0.916 85 Q HN 0.371 nan 8.270 nan 0.000 0.424 86 L N 0.227 121.469 121.223 0.032 0.000 2.085 86 L HA -0.338 4.004 4.340 0.003 0.000 0.218 86 L C 2.432 179.322 176.870 0.032 0.000 1.080 86 L CA 1.421 56.283 54.840 0.037 0.000 0.776 86 L CB -0.909 41.187 42.059 0.061 0.000 0.891 86 L HN 0.467 nan 8.230 nan 0.000 0.437 87 A N 0.385 123.228 122.820 0.038 0.000 1.835 87 A HA -0.196 4.126 4.320 0.003 0.000 0.215 87 A C 2.149 179.740 177.584 0.011 0.000 1.199 87 A CA 1.822 53.873 52.037 0.023 0.000 0.615 87 A CB -0.739 18.276 19.000 0.025 0.000 0.838 87 A HN 0.346 nan 8.150 nan 0.000 0.444 88 I N -0.810 119.767 120.570 0.011 0.000 2.151 88 I HA -0.291 3.881 4.170 0.003 0.000 0.243 88 I C 2.678 178.799 176.117 0.007 0.000 1.080 88 I CA 1.335 62.638 61.300 0.005 0.000 1.339 88 I CB -0.434 37.569 38.000 0.006 0.000 1.039 88 I HN 0.226 nan 8.210 nan 0.000 0.409 89 R N 0.877 121.383 120.500 0.010 0.000 2.120 89 R HA -0.080 4.262 4.340 0.003 0.000 0.234 89 R C 1.781 178.087 176.300 0.010 0.000 1.123 89 R CA 1.047 57.153 56.100 0.010 0.000 0.975 89 R CB -0.877 29.430 30.300 0.011 0.000 0.866 89 R HN 0.518 nan 8.270 nan 0.000 0.446 90 N N 0.845 119.551 118.700 0.010 0.000 2.376 90 N HA -0.088 4.653 4.740 0.003 0.000 0.177 90 N C 0.004 175.518 175.510 0.006 0.000 1.024 90 N CA 0.314 53.369 53.050 0.008 0.000 0.893 90 N CB -0.098 38.394 38.487 0.008 0.000 0.980 90 N HN 0.179 nan 8.380 nan 0.000 0.439 91 D N 1.018 121.421 120.400 0.004 0.000 2.383 91 D HA -0.030 4.612 4.640 0.003 0.000 0.252 91 D C 0.897 177.200 176.300 0.005 0.000 1.166 91 D CA -0.105 53.896 54.000 0.002 0.000 0.879 91 D CB 0.931 41.729 40.800 -0.003 0.000 1.164 91 D HN -0.043 nan 8.370 nan 0.000 0.462 92 D N 2.900 123.304 120.400 0.007 0.000 2.084 92 D HA -0.187 4.455 4.640 0.003 0.000 0.194 92 D C 1.294 177.600 176.300 0.010 0.000 0.990 92 D CA 1.340 55.345 54.000 0.009 0.000 0.826 92 D CB 0.218 41.023 40.800 0.010 0.000 0.971 92 D HN 0.536 nan 8.370 nan 0.000 0.453 93 E N 0.133 120.341 120.200 0.012 0.000 2.077 93 E HA -0.143 4.209 4.350 0.003 0.000 0.193 93 E C 2.535 179.142 176.600 0.011 0.000 0.989 93 E CA 0.539 56.949 56.400 0.016 0.000 0.800 93 E CB -0.210 29.504 29.700 0.023 0.000 0.746 93 E HN 0.411 nan 8.360 nan 0.000 0.452 94 L N 1.060 122.285 121.223 0.003 0.000 2.044 94 L HA -0.162 4.180 4.340 0.003 0.000 0.205 94 L C 2.496 179.369 176.870 0.003 0.000 1.075 94 L CA 1.108 55.947 54.840 -0.002 0.000 0.747 94 L CB -0.472 41.580 42.059 -0.012 0.000 0.903 94 L HN 0.143 nan 8.230 nan 0.000 0.435 95 N N 0.802 119.505 118.700 0.005 0.000 2.094 95 N HA -0.298 4.443 4.740 0.003 0.000 0.191 95 N C 1.783 177.298 175.510 0.009 0.000 1.023 95 N CA 1.925 54.980 53.050 0.007 0.000 0.857 95 N CB -0.070 38.422 38.487 0.008 0.000 1.013 95 N HN 0.203 nan 8.380 nan 0.000 0.426 96 K N -0.405 120.001 120.400 0.010 0.000 2.062 96 K HA -0.092 4.230 4.320 0.003 0.000 0.205 96 K C 2.024 178.632 176.600 0.013 0.000 1.051 96 K CA 1.012 57.307 56.287 0.012 0.000 0.941 96 K CB -0.329 32.179 32.500 0.014 0.000 0.719 96 K HN 0.244 nan 8.250 nan 0.000 0.440 97 L N 1.162 122.393 121.223 0.014 0.000 2.131 97 L HA -0.035 4.307 4.340 0.003 0.000 0.210 97 L C 1.217 178.095 176.870 0.014 0.000 1.092 97 L CA 1.555 56.404 54.840 0.015 0.000 0.759 97 L CB 0.045 42.113 42.059 0.015 0.000 0.903 97 L HN 0.214 nan 8.230 nan 0.000 0.435 98 L N -0.918 120.311 121.223 0.011 0.000 3.017 98 L HA 0.304 4.646 4.340 0.003 0.000 0.255 98 L C 1.897 178.773 176.870 0.010 0.000 1.247 98 L CA 0.258 55.104 54.840 0.010 0.000 1.038 98 L CB -0.412 41.652 42.059 0.008 0.000 1.380 98 L HN 0.234 nan 8.230 nan 0.000 0.548 99 G N 0.482 109.288 108.800 0.011 0.000 2.432 99 G HA2 -0.206 3.755 3.960 0.003 0.000 0.219 99 G HA3 -0.206 3.755 3.960 0.003 0.000 0.219 99 G C 0.996 175.902 174.900 0.010 0.000 1.135 99 G CA 0.436 45.542 45.100 0.010 0.000 0.767 99 G HN 0.363 nan 8.290 nan 0.000 0.550 100 N N 0.187 118.894 118.700 0.011 0.000 2.376 100 N HA 0.236 4.977 4.740 0.003 0.000 0.249 100 N C -0.895 174.621 175.510 0.010 0.000 1.140 100 N CA 0.073 53.129 53.050 0.010 0.000 0.870 100 N CB 1.612 40.106 38.487 0.011 0.000 1.124 100 N HN 0.052 nan 8.380 nan 0.000 0.505 101 V N 0.411 120.331 119.914 0.010 0.000 2.656 101 V HA 0.393 4.515 4.120 0.003 0.000 0.307 101 V C -0.053 176.046 176.094 0.008 0.000 1.051 101 V CA -0.684 61.622 62.300 0.010 0.000 0.893 101 V CB 2.284 34.114 31.823 0.011 0.000 0.999 101 V HN 0.194 nan 8.190 nan 0.000 0.426 102 T N 4.838 119.396 114.554 0.007 0.000 2.807 102 T HA 0.650 5.002 4.350 0.003 0.000 0.279 102 T C -0.858 173.844 174.700 0.004 0.000 0.993 102 T CA -0.468 61.634 62.100 0.005 0.000 0.970 102 T CB 0.984 69.854 68.868 0.004 0.000 0.950 102 T HN 0.270 nan 8.240 nan 0.000 0.441 103 I N 4.702 125.273 120.570 0.002 0.000 2.297 103 I HA 0.445 4.617 4.170 0.003 0.000 0.291 103 I C 0.948 177.063 176.117 -0.004 0.000 1.033 103 I CA -0.472 60.828 61.300 0.000 0.000 1.253 103 I CB 0.602 38.603 38.000 0.000 0.000 1.396 103 I HN 0.925 nan 8.210 nan 0.000 0.476 104 A N 6.728 129.545 122.820 -0.004 0.000 2.524 104 A HA 0.151 4.472 4.320 0.003 0.000 0.271 104 A C 0.814 178.390 177.584 -0.013 0.000 1.097 104 A CA 0.288 52.321 52.037 -0.007 0.000 0.791 104 A CB -0.294 18.703 19.000 -0.005 0.000 1.028 104 A HN 0.753 nan 8.150 nan 0.000 0.518 105 Q N 0.390 120.181 119.800 -0.015 0.000 2.451 105 Q HA -0.163 4.179 4.340 0.003 0.000 0.241 105 Q C 0.930 176.912 176.000 -0.031 0.000 0.714 105 Q CA 1.311 57.100 55.803 -0.024 0.000 1.257 105 Q CB -2.034 26.687 28.738 -0.028 0.000 1.243 105 Q HN 1.259 nan 8.270 nan 0.000 0.783 106 G N -0.236 108.550 108.800 -0.023 0.000 2.939 106 G HA2 0.383 4.345 3.960 0.003 0.000 0.210 106 G HA3 0.383 4.345 3.960 0.003 0.000 0.210 106 G C 0.943 175.831 174.900 -0.020 0.000 1.160 106 G CA 1.084 46.169 45.100 -0.024 0.000 0.770 106 G HN 0.844 nan 8.290 nan 0.000 0.543 107 G N -0.747 108.043 108.800 -0.017 0.000 2.598 107 G HA2 0.055 4.017 3.960 0.003 0.000 0.269 107 G HA3 0.055 4.017 3.960 0.003 0.000 0.269 107 G C 0.032 174.930 174.900 -0.005 0.000 1.289 107 G CA 0.823 45.916 45.100 -0.012 0.000 0.926 107 G HN 1.542 nan 8.290 nan 0.000 0.567 108 V N -3.161 116.752 119.914 -0.001 0.000 3.078 108 V HA 0.777 4.899 4.120 0.003 0.000 0.311 108 V C 0.659 176.757 176.094 0.007 0.000 1.138 108 V CA -1.316 60.986 62.300 0.004 0.000 1.007 108 V CB 1.763 33.589 31.823 0.006 0.000 1.045 108 V HN 1.072 nan 8.190 nan 0.000 0.432 109 L N 2.502 123.731 121.223 0.010 0.000 2.490 109 L HA 0.304 4.646 4.340 0.003 0.000 0.274 109 L C -2.018 174.860 176.870 0.012 0.000 1.201 109 L CA -0.905 53.943 54.840 0.012 0.000 0.869 109 L CB 0.387 42.453 42.059 0.013 0.000 1.123 109 L HN 0.534 nan 8.230 nan 0.000 0.484 110 P HA 0.173 nan 4.420 nan 0.000 0.271 110 P C -1.131 176.177 177.300 0.014 0.000 1.216 110 P CA -0.157 62.950 63.100 0.012 0.000 0.771 110 P CB 0.606 32.312 31.700 0.011 0.000 0.864 111 N N 2.464 121.175 118.700 0.017 0.000 2.999 111 N HA 0.232 4.974 4.740 0.003 0.000 0.244 111 N C -1.970 173.560 175.510 0.033 0.000 1.106 111 N CA -0.317 52.746 53.050 0.021 0.000 1.018 111 N CB 0.554 39.055 38.487 0.024 0.000 1.600 111 N HN 0.120 nan 8.380 nan 0.000 0.621 112 I N 2.836 123.425 120.570 0.031 0.000 2.382 112 I HA 0.240 4.412 4.170 0.003 0.000 0.285 112 I C 0.177 176.334 176.117 0.066 0.000 1.007 112 I CA -0.967 60.363 61.300 0.050 0.000 1.142 112 I CB 1.046 39.067 38.000 0.034 0.000 1.289 112 I HN 0.675 nan 8.210 nan 0.000 0.453 113 H N 5.303 124.375 119.070 0.002 0.000 3.064 113 H HA -0.063 4.495 4.556 0.003 0.000 0.329 113 H C 1.142 176.471 175.328 0.002 0.000 1.020 113 H CA 0.997 57.046 56.048 0.002 0.000 1.402 113 H CB 0.941 30.704 29.762 0.002 0.000 1.379 113 H HN 0.569 nan 8.280 nan 0.000 0.594 114 Q N 3.066 122.733 119.800 -0.222 0.000 2.112 114 Q HA -0.252 4.089 4.340 0.003 0.000 0.206 114 Q C 1.277 177.306 176.000 0.049 0.000 0.987 114 Q CA 1.904 57.655 55.803 -0.087 0.000 0.858 114 Q CB -0.114 28.533 28.738 -0.150 0.000 0.905 114 Q HN 0.779 nan 8.270 nan 0.000 0.420 115 N N 0.109 118.928 118.700 0.198 0.000 2.635 115 N HA -0.081 4.661 4.740 0.003 0.000 0.191 115 N C 1.042 176.618 175.510 0.109 0.000 1.155 115 N CA 0.238 53.388 53.050 0.166 0.000 0.927 115 N CB 0.096 38.707 38.487 0.206 0.000 0.976 115 N HN 0.249 nan 8.380 nan 0.000 0.448 116 L N -0.004 121.284 121.223 0.108 0.000 2.638 116 L HA 0.276 4.617 4.340 0.003 0.000 0.232 116 L C 0.121 177.016 176.870 0.042 0.000 1.099 116 L CA 0.076 54.955 54.840 0.065 0.000 0.883 116 L CB 0.281 42.382 42.059 0.070 0.000 1.136 116 L HN 0.033 nan 8.230 nan 0.000 0.492 117 L N -0.451 120.794 121.223 0.037 0.000 2.334 117 L HA 0.353 4.695 4.340 0.003 0.000 0.272 117 L C -1.440 175.439 176.870 0.016 0.000 1.020 117 L CA -1.556 53.296 54.840 0.021 0.000 0.812 117 L CB 0.881 42.948 42.059 0.012 0.000 1.264 117 L HN -0.259 nan 8.230 nan 0.000 0.439 118 P HA -0.015 nan 4.420 nan 0.000 0.214 118 P C 0.281 177.585 177.300 0.005 0.000 1.162 118 P CA 0.928 64.033 63.100 0.009 0.000 0.871 118 P CB 0.357 32.061 31.700 0.007 0.000 0.783 119 K N -1.960 118.441 120.400 0.003 0.000 2.780 119 K HA 0.159 4.481 4.320 0.003 0.000 0.285 119 K C -0.950 175.648 176.600 -0.003 0.000 2.287 119 K CA 0.211 56.497 56.287 -0.001 0.000 1.226 119 K CB -0.457 32.043 32.500 -0.000 0.000 2.852 119 K HN -0.081 nan 8.250 nan 0.000 0.573 120 K N 0.000 120.399 120.400 -0.002 0.000 2.780 120 K HA 0.000 4.322 4.320 0.003 0.000 0.191 120 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 120 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 120 K HN 0.000 nan 8.250 nan 0.000 0.543