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 1pcq_1_U DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 N N 2.812 121.506 118.700 -0.012 0.000 2.530 2 N HA 0.632 5.372 4.740 -0.000 0.000 0.277 2 N C -0.721 174.780 175.510 -0.016 0.000 1.168 2 N CA -0.375 52.667 53.050 -0.013 0.000 0.979 2 N CB 1.337 39.817 38.487 -0.011 0.000 1.141 2 N HN 0.646 nan 8.380 nan 0.000 0.459 3 I N -0.950 119.608 120.570 -0.020 0.000 3.110 3 I HA 0.472 4.642 4.170 -0.000 0.000 0.314 3 I C 0.507 176.609 176.117 -0.025 0.000 1.020 3 I CA -0.791 60.494 61.300 -0.025 0.000 1.169 3 I CB 0.083 38.064 38.000 -0.031 0.000 1.437 3 I HN 0.678 nan 8.210 nan 0.000 0.595 4 R N 2.225 122.706 120.500 -0.031 0.000 2.713 4 R HA 0.502 4.842 4.340 -0.000 0.000 0.282 4 R C -2.886 173.386 176.300 -0.046 0.000 1.472 4 R CA -1.293 54.788 56.100 -0.032 0.000 1.060 4 R CB 0.691 30.975 30.300 -0.025 0.000 1.237 4 R HN 0.637 nan 8.270 nan 0.000 0.484 5 P HA 0.088 nan 4.420 nan 0.000 0.274 5 P C -0.719 176.523 177.300 -0.095 0.000 1.231 5 P CA -0.488 62.570 63.100 -0.071 0.000 0.790 5 P CB 0.866 32.531 31.700 -0.058 0.000 0.951 6 L N 4.781 125.905 121.223 -0.165 0.000 2.407 6 L HA 0.177 4.517 4.340 -0.000 0.000 0.261 6 L C -0.218 176.323 176.870 -0.548 0.000 1.108 6 L CA -0.157 54.491 54.840 -0.320 0.000 0.995 6 L CB -1.962 39.882 42.059 -0.358 0.000 1.349 6 L HN 0.782 nan 8.230 nan 0.000 0.423 7 H N 1.158 120.221 119.070 -0.012 0.000 3.164 7 H HA -0.253 4.303 4.556 -0.000 0.000 0.256 7 H C 0.672 175.993 175.328 -0.011 0.000 0.679 7 H CA 0.888 56.931 56.048 -0.010 0.000 0.790 7 H CB -1.115 28.643 29.762 -0.007 0.000 1.369 7 H HN 0.806 nan 8.280 nan 0.000 0.275 8 D N -0.456 120.030 120.400 0.143 0.000 2.653 8 D HA -0.240 4.400 4.640 -0.000 0.000 0.184 8 D C -0.334 175.983 176.300 0.029 0.000 0.993 8 D CA 1.702 55.756 54.000 0.090 0.000 1.027 8 D CB -0.325 40.558 40.800 0.137 0.000 1.089 8 D HN 0.873 nan 8.370 nan 0.000 0.447 9 R N 0.117 120.613 120.500 -0.007 0.000 2.404 9 R HA 0.638 4.978 4.340 -0.000 0.000 0.291 9 R C -0.379 175.896 176.300 -0.040 0.000 1.025 9 R CA -0.574 55.500 56.100 -0.042 0.000 0.991 9 R CB 1.802 32.054 30.300 -0.079 0.000 1.053 9 R HN 0.063 nan 8.270 nan 0.000 0.479 10 V N 4.404 124.286 119.914 -0.055 0.000 2.656 10 V HA 0.461 4.581 4.120 -0.000 0.000 0.307 10 V C 0.169 176.215 176.094 -0.081 0.000 1.051 10 V CA -0.794 61.472 62.300 -0.056 0.000 0.893 10 V CB 2.168 33.962 31.823 -0.048 0.000 0.999 10 V HN 0.576 nan 8.190 nan 0.000 0.426 11 I N 5.371 125.901 120.570 -0.067 0.000 2.312 11 I HA 0.583 4.753 4.170 -0.000 0.000 0.290 11 I C -0.239 175.837 176.117 -0.069 0.000 1.008 11 I CA -0.617 60.638 61.300 -0.075 0.000 1.226 11 I CB 1.592 39.557 38.000 -0.057 0.000 1.371 11 I HN 0.541 nan 8.210 nan 0.000 0.468 12 V N 3.388 123.243 119.914 -0.098 0.000 3.001 12 V HA 0.690 4.810 4.120 -0.000 0.000 0.314 12 V C -0.770 175.294 176.094 -0.050 0.000 1.099 12 V CA -0.955 61.303 62.300 -0.071 0.000 0.989 12 V CB 1.969 33.731 31.823 -0.101 0.000 1.040 12 V HN 0.790 nan 8.190 nan 0.000 0.434 13 K N 2.107 122.509 120.400 0.003 0.000 2.323 13 K HA 0.631 4.951 4.320 -0.000 0.000 0.259 13 K C -0.268 176.379 176.600 0.078 0.000 0.947 13 K CA -0.784 55.517 56.287 0.024 0.000 0.819 13 K CB 2.503 35.013 32.500 0.015 0.000 1.109 13 K HN 0.777 nan 8.250 nan 0.000 0.429 14 R N 2.217 122.777 120.500 0.100 0.000 2.811 14 R HA 0.028 4.368 4.340 -0.000 0.000 0.265 14 R C -0.029 176.321 176.300 0.085 0.000 1.026 14 R CA 0.520 56.707 56.100 0.146 0.000 1.142 14 R CB 0.626 31.009 30.300 0.139 0.000 1.027 14 R HN 0.697 nan 8.270 nan 0.000 0.465 15 K N 1.066 121.507 120.400 0.068 0.000 2.552 15 K HA 0.167 4.487 4.320 -0.000 0.000 0.288 15 K C -0.384 176.230 176.600 0.022 0.000 0.976 15 K CA -0.635 55.672 56.287 0.035 0.000 1.407 15 K CB 0.147 32.659 32.500 0.020 0.000 1.832 15 K HN 0.446 nan 8.250 nan 0.000 0.806 16 E N 1.989 122.194 120.200 0.009 0.000 2.229 16 E HA 0.127 4.477 4.350 -0.000 0.000 0.283 16 E C -0.863 175.736 176.600 -0.000 0.000 1.030 16 E CA -0.274 56.129 56.400 0.005 0.000 0.836 16 E CB 1.346 31.047 29.700 0.002 0.000 1.068 16 E HN 0.151 nan 8.360 nan 0.000 0.401 17 V N 4.473 124.389 119.914 0.003 0.000 2.400 17 V HA -0.083 4.037 4.120 -0.000 0.000 0.263 17 V C 0.631 176.723 176.094 -0.005 0.000 1.026 17 V CA 0.398 62.698 62.300 0.000 0.000 1.077 17 V CB -1.151 30.675 31.823 0.005 0.000 1.054 17 V HN 0.760 nan 8.190 nan 0.000 0.477 18 E N 2.333 122.527 120.200 -0.011 0.000 2.197 18 E HA -0.181 4.168 4.350 -0.000 0.000 0.184 18 E C 0.370 176.964 176.600 -0.009 0.000 1.439 18 E CA 0.379 56.772 56.400 -0.012 0.000 0.688 18 E CB -0.908 28.786 29.700 -0.009 0.000 1.090 18 E HN 0.848 nan 8.360 nan 0.000 0.341 19 T N 2.101 116.650 114.554 -0.010 0.000 2.709 19 T HA -0.089 4.261 4.350 -0.000 0.000 0.269 19 T C 0.541 175.237 174.700 -0.006 0.000 1.008 19 T CA 0.355 62.451 62.100 -0.007 0.000 1.194 19 T CB 0.173 69.037 68.868 -0.007 0.000 0.986 19 T HN 0.132 nan 8.240 nan 0.000 0.508 20 K N 3.414 123.811 120.400 -0.004 0.000 2.021 20 K HA 0.131 4.451 4.320 -0.000 0.000 0.238 20 K C 1.008 177.606 176.600 -0.004 0.000 1.149 20 K CA 0.008 56.292 56.287 -0.004 0.000 1.105 20 K CB -0.184 32.314 32.500 -0.003 0.000 1.246 20 K HN 0.732 nan 8.250 nan 0.000 0.307 21 S N -0.426 115.271 115.700 -0.005 0.000 2.342 21 S HA 0.123 4.593 4.470 -0.000 0.000 0.229 21 S C 0.457 175.054 174.600 -0.006 0.000 0.900 21 S CA -0.268 57.929 58.200 -0.005 0.000 1.610 21 S CB -0.155 63.042 63.200 -0.005 0.000 1.250 21 S HN 0.367 nan 8.310 nan 0.000 0.610 22 A N 1.522 124.337 122.820 -0.007 0.000 2.587 22 A HA 0.497 4.817 4.320 -0.000 0.000 0.235 22 A C 1.665 179.245 177.584 -0.007 0.000 1.044 22 A CA 0.981 53.013 52.037 -0.008 0.000 0.754 22 A CB -1.115 17.880 19.000 -0.010 0.000 0.968 22 A HN 2.084 nan 8.150 nan 0.000 0.509 23 G N 0.799 109.595 108.800 -0.007 0.000 2.159 23 G HA2 0.190 4.150 3.960 -0.000 0.000 0.256 23 G HA3 0.190 4.150 3.960 -0.000 0.000 0.256 23 G C 1.440 176.337 174.900 -0.005 0.000 0.977 23 G CA 0.902 45.998 45.100 -0.006 0.000 0.652 23 G HN 3.026 nan 8.290 nan 0.000 0.531 24 G N -0.563 108.235 108.800 -0.005 0.000 2.433 24 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.211 24 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.211 24 G C 0.865 175.763 174.900 -0.004 0.000 1.214 24 G CA 0.233 45.331 45.100 -0.004 0.000 1.271 24 G HN 0.897 nan 8.290 nan 0.000 0.503 25 I N 1.957 122.526 120.570 -0.003 0.000 3.427 25 I HA 0.160 4.330 4.170 -0.000 0.000 0.288 25 I C 1.014 177.129 176.117 -0.003 0.000 1.249 25 I CA 0.197 61.495 61.300 -0.003 0.000 1.421 25 I CB 0.303 38.301 38.000 -0.002 0.000 1.086 25 I HN 0.118 nan 8.210 nan 0.000 0.448 26 V N 3.017 122.929 119.914 -0.003 0.000 2.585 26 V HA -0.072 4.048 4.120 -0.000 0.000 0.296 26 V C 0.336 176.428 176.094 -0.003 0.000 1.035 26 V CA 0.014 62.312 62.300 -0.003 0.000 1.084 26 V CB 1.127 32.948 31.823 -0.003 0.000 0.953 26 V HN 0.205 nan 8.190 nan 0.000 0.483 27 L N 5.387 126.608 121.223 -0.003 0.000 2.375 27 L HA 0.202 4.542 4.340 -0.000 0.000 0.276 27 L C 1.017 177.886 176.870 -0.003 0.000 1.162 27 L CA 0.098 54.936 54.840 -0.003 0.000 0.991 27 L CB 0.719 42.776 42.059 -0.002 0.000 1.315 27 L HN 0.856 nan 8.230 nan 0.000 0.431 28 T N 3.478 118.030 114.554 -0.003 0.000 2.759 28 T HA 0.180 4.530 4.350 -0.000 0.000 0.273 28 T C 0.864 175.563 174.700 -0.003 0.000 0.938 28 T CA -0.111 61.987 62.100 -0.004 0.000 1.197 28 T CB -0.266 68.600 68.868 -0.005 0.000 0.887 28 T HN 0.696 nan 8.240 nan 0.000 0.540 29 G N 3.890 112.689 108.800 -0.002 0.000 2.554 29 G HA2 0.241 4.201 3.960 -0.000 0.000 0.238 29 G HA3 0.241 4.201 3.960 -0.000 0.000 0.238 29 G C 0.240 175.139 174.900 -0.001 0.000 1.259 29 G CA -0.664 44.435 45.100 -0.001 0.000 0.843 29 G HN 0.775 nan 8.290 nan 0.000 0.582 30 S N 0.264 115.963 115.700 -0.001 0.000 2.887 30 S HA 0.199 4.669 4.470 -0.000 0.000 0.337 30 S C 1.215 175.815 174.600 -0.000 0.000 1.209 30 S CA 0.229 58.429 58.200 -0.000 0.000 1.186 30 S CB -0.210 62.991 63.200 0.001 0.000 0.925 30 S HN 0.996 nan 8.310 nan 0.000 0.522 31 A N 4.623 127.442 122.820 -0.001 0.000 2.577 31 A HA 0.644 4.964 4.320 -0.000 0.000 0.280 31 A C 0.824 178.408 177.584 0.000 0.000 1.331 31 A CA 0.201 52.238 52.037 -0.001 0.000 0.935 31 A CB -0.839 18.160 19.000 -0.002 0.000 1.082 31 A HN 1.975 nan 8.150 nan 0.000 0.525 32 A N -1.435 121.386 122.820 0.001 0.000 2.026 32 A HA 0.349 4.669 4.320 -0.000 0.000 0.259 32 A C 0.359 177.944 177.584 0.002 0.000 1.374 32 A CA 0.988 53.026 52.037 0.003 0.000 0.717 32 A CB -1.660 17.342 19.000 0.004 0.000 1.187 32 A HN 2.465 nan 8.150 nan 0.000 0.296 33 A N 0.623 123.444 122.820 0.002 0.000 2.536 33 A HA 0.934 5.254 4.320 -0.000 0.000 0.293 33 A C -0.467 177.118 177.584 0.001 0.000 1.119 33 A CA 0.184 52.221 52.037 0.000 0.000 0.654 33 A CB 0.804 19.800 19.000 -0.006 0.000 1.291 33 A HN 1.466 nan 8.150 nan 0.000 0.439 34 K N -0.703 119.696 120.400 -0.002 0.000 2.197 34 K HA 0.780 5.100 4.320 -0.000 0.000 0.247 34 K C -0.471 176.118 176.600 -0.019 0.000 1.077 34 K CA -0.086 56.201 56.287 0.001 0.000 0.882 34 K CB 1.961 34.472 32.500 0.018 0.000 1.396 34 K HN 0.859 nan 8.250 nan 0.000 0.482 35 S N -0.917 114.772 115.700 -0.019 0.000 2.509 35 S HA 0.348 4.818 4.470 -0.000 0.000 0.297 35 S C 0.157 174.672 174.600 -0.142 0.000 1.118 35 S CA -0.281 57.884 58.200 -0.058 0.000 1.074 35 S CB 0.809 63.992 63.200 -0.027 0.000 1.038 35 S HN 0.627 nan 8.310 nan 0.000 0.498 36 T N 1.643 116.038 114.554 -0.266 0.000 3.054 36 T HA 0.387 4.737 4.350 -0.000 0.000 0.255 36 T C 0.493 174.698 174.700 -0.826 0.000 1.035 36 T CA -0.221 61.516 62.100 -0.605 0.000 0.941 36 T CB 0.031 68.646 68.868 -0.421 0.000 1.026 36 T HN 0.401 nan 8.240 nan 0.000 0.533 37 R N 0.761 121.041 120.500 -0.366 0.000 2.536 37 R HA 0.787 5.127 4.340 -0.000 0.000 0.279 37 R C 0.350 176.678 176.300 0.047 0.000 1.001 37 R CA 0.152 56.149 56.100 -0.171 0.000 1.027 37 R CB 1.513 31.765 30.300 -0.080 0.000 1.096 37 R HN 0.414 nan 8.270 nan 0.000 0.502 38 G N 0.003 108.905 108.800 0.171 0.000 2.623 38 G HA2 0.342 4.302 3.960 -0.000 0.000 0.290 38 G HA3 0.342 4.302 3.960 -0.000 0.000 0.290 38 G C -1.639 173.344 174.900 0.138 0.000 1.437 38 G CA -0.498 44.741 45.100 0.233 0.000 0.798 38 G HN 0.433 nan 8.290 nan 0.000 0.488 39 E N -0.032 120.223 120.200 0.092 0.000 2.183 39 E HA 0.527 4.877 4.350 -0.000 0.000 0.271 39 E C -0.438 176.182 176.600 0.034 0.000 0.919 39 E CA -0.601 55.832 56.400 0.054 0.000 0.781 39 E CB 2.218 31.940 29.700 0.036 0.000 1.140 39 E HN 0.252 nan 8.360 nan 0.000 0.402 40 V N 5.873 125.803 119.914 0.026 0.000 2.637 40 V HA 0.043 4.163 4.120 -0.000 0.000 0.296 40 V C 0.994 177.090 176.094 0.002 0.000 1.046 40 V CA 0.368 62.673 62.300 0.009 0.000 1.066 40 V CB 0.875 32.705 31.823 0.011 0.000 0.968 40 V HN 0.734 nan 8.190 nan 0.000 0.483 41 L N 3.303 124.521 121.223 -0.008 0.000 2.624 41 L HA 0.656 4.996 4.340 -0.000 0.000 0.222 41 L C 0.736 177.599 176.870 -0.012 0.000 1.046 41 L CA 0.652 55.487 54.840 -0.009 0.000 0.872 41 L CB 0.192 42.243 42.059 -0.013 0.000 1.190 41 L HN 0.717 nan 8.230 nan 0.000 0.487 42 A N -0.076 122.734 122.820 -0.017 0.000 2.574 42 A HA 0.744 5.064 4.320 -0.000 0.000 0.297 42 A C -1.473 176.099 177.584 -0.019 0.000 1.062 42 A CA -0.403 51.623 52.037 -0.017 0.000 0.686 42 A CB 1.794 20.782 19.000 -0.021 0.000 1.285 42 A HN -0.193 nan 8.150 nan 0.000 0.403 43 V N 1.234 121.141 119.914 -0.012 0.000 2.638 43 V HA 0.718 4.838 4.120 -0.000 0.000 0.306 43 V C 0.941 177.033 176.094 -0.003 0.000 1.052 43 V CA -0.078 62.217 62.300 -0.008 0.000 0.885 43 V CB 1.749 33.572 31.823 0.000 0.000 0.999 43 V HN 1.413 nan 8.190 nan 0.000 0.424 44 G N 2.198 110.999 108.800 0.000 0.000 2.621 44 G HA2 0.190 4.150 3.960 -0.000 0.000 0.271 44 G HA3 0.190 4.150 3.960 -0.000 0.000 0.271 44 G C 0.754 175.680 174.900 0.043 0.000 1.236 44 G CA -0.357 44.754 45.100 0.017 0.000 0.958 44 G HN 0.689 nan 8.290 nan 0.000 0.512 45 N N 0.362 119.106 118.700 0.075 0.000 2.013 45 N HA 0.013 4.753 4.740 -0.000 0.000 0.195 45 N C 1.128 176.671 175.510 0.055 0.000 1.051 45 N CA 1.699 54.787 53.050 0.064 0.000 0.851 45 N CB -0.322 38.210 38.487 0.075 0.000 1.044 45 N HN 0.892 nan 8.380 nan 0.000 0.422 46 G N -0.637 108.212 108.800 0.082 0.000 2.324 46 G HA2 0.140 4.100 3.960 -0.000 0.000 0.293 46 G HA3 0.140 4.100 3.960 -0.000 0.000 0.293 46 G C -1.486 173.435 174.900 0.034 0.000 1.297 46 G CA -0.875 44.254 45.100 0.049 0.000 0.853 46 G HN 0.168 nan 8.290 nan 0.000 0.535 47 R N -0.284 120.222 120.500 0.011 0.000 2.537 47 R HA 0.381 4.721 4.340 -0.000 0.000 0.280 47 R C 1.096 177.348 176.300 -0.078 0.000 1.058 47 R CA -0.210 55.882 56.100 -0.014 0.000 1.057 47 R CB 0.257 30.557 30.300 0.001 0.000 0.973 47 R HN 0.424 nan 8.270 nan 0.000 0.438 48 I N 3.792 124.279 120.570 -0.139 0.000 2.703 48 I HA -0.066 4.104 4.170 -0.000 0.000 0.259 48 I C 0.804 176.873 176.117 -0.080 0.000 1.151 48 I CA 0.027 61.234 61.300 -0.155 0.000 1.470 48 I CB -0.061 37.792 38.000 -0.246 0.000 1.112 48 I HN 0.466 nan 8.210 nan 0.000 0.437 49 L N 1.949 123.141 121.223 -0.053 0.000 2.613 49 L HA -0.206 4.134 4.340 -0.000 0.000 0.304 49 L C 1.212 178.067 176.870 -0.025 0.000 1.266 49 L CA 0.807 55.630 54.840 -0.029 0.000 0.868 49 L CB -0.068 41.984 42.059 -0.013 0.000 1.111 49 L HN 0.361 nan 8.230 nan 0.000 0.515 50 E N 1.378 121.567 120.200 -0.018 0.000 4.047 50 E HA -0.305 4.045 4.350 -0.000 0.000 0.340 50 E C 0.692 177.282 176.600 -0.018 0.000 0.720 50 E CA 1.001 57.392 56.400 -0.015 0.000 1.320 50 E CB -0.952 28.741 29.700 -0.012 0.000 1.685 50 E HN 0.918 nan 8.360 nan 0.000 0.416 51 N N -1.674 117.011 118.700 -0.024 0.000 3.371 51 N HA -0.247 4.493 4.740 -0.000 0.000 0.225 51 N C 0.479 175.972 175.510 -0.027 0.000 0.158 51 N CA 2.744 55.779 53.050 -0.025 0.000 3.732 51 N CB -1.665 36.811 38.487 -0.018 0.000 1.091 51 N HN 0.804 nan 8.380 nan 0.000 0.250 52 G N 1.403 110.191 108.800 -0.021 0.000 2.578 52 G HA2 0.106 4.066 3.960 -0.000 0.000 0.287 52 G HA3 0.106 4.066 3.960 -0.000 0.000 0.287 52 G C 0.415 175.301 174.900 -0.023 0.000 0.568 52 G CA 1.345 46.434 45.100 -0.019 0.000 1.150 52 G HN 0.858 nan 8.290 nan 0.000 0.251 53 E N 0.278 120.463 120.200 -0.024 0.000 3.556 53 E HA -0.282 4.068 4.350 -0.000 0.000 0.346 53 E C 0.283 176.859 176.600 -0.039 0.000 1.552 53 E CA 1.853 58.237 56.400 -0.027 0.000 1.969 53 E CB -0.702 28.987 29.700 -0.018 0.000 1.833 53 E HN 0.791 nan 8.360 nan 0.000 0.447 54 V N 1.144 121.037 119.914 -0.034 0.000 2.577 54 V HA 0.208 4.328 4.120 -0.000 0.000 0.294 54 V C -0.642 175.439 176.094 -0.021 0.000 1.052 54 V CA -0.857 61.418 62.300 -0.041 0.000 0.891 54 V CB 1.499 33.291 31.823 -0.052 0.000 1.017 54 V HN 0.516 nan 8.190 nan 0.000 0.436 55 K N 5.251 125.641 120.400 -0.017 0.000 2.322 55 K HA 0.464 4.784 4.320 -0.000 0.000 0.283 55 K C -2.606 173.994 176.600 0.001 0.000 1.042 55 K CA -1.239 55.044 56.287 -0.006 0.000 0.958 55 K CB 1.409 33.907 32.500 -0.005 0.000 0.984 55 K HN 0.338 nan 8.250 nan 0.000 0.473 56 P HA 0.077 nan 4.420 nan 0.000 0.272 56 P C -0.079 177.228 177.300 0.012 0.000 1.230 56 P CA -0.310 62.796 63.100 0.010 0.000 0.788 56 P CB 0.647 32.352 31.700 0.008 0.000 0.949 57 L N 1.271 122.503 121.223 0.015 0.000 2.456 57 L HA 0.183 4.523 4.340 -0.000 0.000 0.257 57 L C 0.936 177.814 176.870 0.013 0.000 1.162 57 L CA -0.044 54.805 54.840 0.016 0.000 0.808 57 L CB -0.020 42.049 42.059 0.017 0.000 1.136 57 L HN 0.270 nan 8.230 nan 0.000 0.466 58 D N -0.255 120.153 120.400 0.014 0.000 2.325 58 D HA 0.080 4.720 4.640 -0.000 0.000 0.225 58 D C -0.353 175.956 176.300 0.015 0.000 1.096 58 D CA 0.221 54.230 54.000 0.014 0.000 0.844 58 D CB 0.328 41.137 40.800 0.014 0.000 0.925 58 D HN 0.220 nan 8.370 nan 0.000 0.513 59 V N -0.977 118.946 119.914 0.015 0.000 2.409 59 V HA 0.437 4.557 4.120 -0.000 0.000 0.291 59 V C -0.155 175.946 176.094 0.012 0.000 1.020 59 V CA -1.252 61.057 62.300 0.015 0.000 0.848 59 V CB 1.504 33.337 31.823 0.017 0.000 0.990 59 V HN -0.061 nan 8.190 nan 0.000 0.430 60 K N 3.137 123.543 120.400 0.011 0.000 2.118 60 K HA 0.643 4.963 4.320 -0.000 0.000 0.264 60 K C -0.421 176.184 176.600 0.008 0.000 1.000 60 K CA -0.788 55.504 56.287 0.009 0.000 0.929 60 K CB 1.859 34.364 32.500 0.008 0.000 1.021 60 K HN 0.454 nan 8.250 nan 0.000 0.463 61 V N 2.017 121.935 119.914 0.006 0.000 2.441 61 V HA 0.128 4.248 4.120 -0.000 0.000 0.279 61 V C 1.222 177.320 176.094 0.006 0.000 0.990 61 V CA 1.532 63.835 62.300 0.004 0.000 1.116 61 V CB -0.539 31.285 31.823 0.002 0.000 0.977 61 V HN 1.157 nan 8.190 nan 0.000 0.470 62 G N 3.465 112.270 108.800 0.009 0.000 2.155 62 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.130 62 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.130 62 G C -0.307 174.602 174.900 0.015 0.000 1.027 62 G CA -0.463 44.643 45.100 0.011 0.000 0.705 62 G HN 0.613 nan 8.290 nan 0.000 0.496 63 D N 0.347 120.759 120.400 0.019 0.000 2.304 63 D HA 0.438 5.078 4.640 -0.000 0.000 0.247 63 D C 0.832 177.151 176.300 0.032 0.000 1.089 63 D CA 0.007 54.021 54.000 0.023 0.000 0.910 63 D CB 1.386 42.201 40.800 0.025 0.000 1.199 63 D HN 0.254 nan 8.370 nan 0.000 0.426 64 I N 1.820 122.408 120.570 0.030 0.000 2.322 64 I HA 0.091 4.261 4.170 -0.000 0.000 0.292 64 I C 0.301 176.444 176.117 0.043 0.000 1.060 64 I CA -0.577 60.745 61.300 0.036 0.000 1.309 64 I CB 0.610 38.624 38.000 0.023 0.000 1.415 64 I HN 0.033 nan 8.210 nan 0.000 0.492 65 V N 5.001 124.959 119.914 0.072 0.000 2.715 65 V HA 0.630 4.750 4.120 -0.000 0.000 0.310 65 V C -0.337 175.813 176.094 0.093 0.000 1.054 65 V CA -0.819 61.535 62.300 0.090 0.000 0.928 65 V CB 2.037 33.932 31.823 0.121 0.000 1.007 65 V HN 0.480 nan 8.190 nan 0.000 0.437 66 I N 5.178 125.775 120.570 0.046 0.000 2.336 66 I HA 0.614 4.784 4.170 -0.000 0.000 0.292 66 I C -0.275 175.864 176.117 0.038 0.000 0.991 66 I CA -0.206 61.066 61.300 -0.046 0.000 1.227 66 I CB 1.092 39.054 38.000 -0.062 0.000 1.366 66 I HN 0.820 nan 8.210 nan 0.000 0.466 67 F N 4.215 124.167 119.950 0.003 0.000 2.611 67 F HA 0.531 5.058 4.527 0.000 0.000 0.324 67 F C -0.546 175.258 175.800 0.005 0.000 1.061 67 F CA -1.212 56.790 58.000 0.004 0.000 0.954 67 F CB 1.017 40.018 39.000 0.001 0.000 1.301 67 F HN 0.328 nan 8.300 nan 0.000 0.482 68 N N 1.449 120.332 118.700 0.306 0.000 2.422 68 N HA 0.023 4.763 4.740 -0.000 0.000 0.266 68 N C -0.971 174.743 175.510 0.339 0.000 1.007 68 N CA -0.130 53.043 53.050 0.205 0.000 0.941 68 N CB 0.811 39.372 38.487 0.124 0.000 1.115 68 N HN 0.830 nan 8.380 nan 0.000 0.492 69 D N 3.343 123.913 120.400 0.282 0.000 2.767 69 D HA 0.101 4.741 4.640 -0.000 0.000 0.231 69 D C 0.693 177.083 176.300 0.150 0.000 1.105 69 D CA -0.048 54.115 54.000 0.273 0.000 1.024 69 D CB -0.212 40.725 40.800 0.229 0.000 1.123 69 D HN 0.679 nan 8.370 nan 0.000 0.470 70 G N 0.069 108.949 108.800 0.132 0.000 2.485 70 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.260 70 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.260 70 G C 0.632 175.607 174.900 0.127 0.000 1.459 70 G CA -0.254 44.919 45.100 0.121 0.000 1.060 70 G HN 0.375 nan 8.290 nan 0.000 0.546 71 Y N 0.491 120.806 120.300 0.025 0.000 2.243 71 Y HA 0.110 4.660 4.550 -0.000 0.000 0.293 71 Y C 2.693 178.596 175.900 0.005 0.000 1.124 71 Y CA 1.774 59.883 58.100 0.014 0.000 1.159 71 Y CB -0.427 38.040 38.460 0.011 0.000 1.008 71 Y HN 0.370 nan 8.280 nan 0.000 0.527 72 G N 0.119 108.919 108.800 0.000 0.000 2.586 72 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.215 72 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.215 72 G C 0.170 174.985 174.900 -0.142 0.000 1.128 72 G CA 0.597 45.647 45.100 -0.083 0.000 0.774 72 G HN 0.150 nan 8.290 nan 0.000 0.543 73 V N 2.035 121.868 119.914 -0.134 0.000 2.427 73 V HA 0.273 4.393 4.120 -0.000 0.000 0.268 73 V C -0.150 175.843 176.094 -0.169 0.000 1.046 73 V CA -0.365 61.849 62.300 -0.143 0.000 0.970 73 V CB 1.027 32.791 31.823 -0.097 0.000 1.001 73 V HN 0.122 nan 8.190 nan 0.000 0.476 74 K N 2.760 123.064 120.400 -0.161 0.000 2.221 74 K HA 0.645 4.965 4.320 -0.000 0.000 0.243 74 K C -0.350 176.184 176.600 -0.111 0.000 0.968 74 K CA -0.566 55.636 56.287 -0.142 0.000 0.846 74 K CB 2.175 34.592 32.500 -0.138 0.000 1.141 74 K HN 0.532 nan 8.250 nan 0.000 0.434 75 S N 0.830 116.479 115.700 -0.085 0.000 2.501 75 S HA 0.486 4.956 4.470 -0.000 0.000 0.301 75 S C -0.979 173.588 174.600 -0.054 0.000 1.096 75 S CA -0.483 57.679 58.200 -0.064 0.000 1.063 75 S CB 0.812 63.986 63.200 -0.043 0.000 1.042 75 S HN 0.417 nan 8.310 nan 0.000 0.494 76 E N 1.685 121.856 120.200 -0.048 0.000 2.446 76 E HA 0.451 4.801 4.350 -0.000 0.000 0.276 76 E C -1.525 175.056 176.600 -0.031 0.000 0.969 76 E CA -0.775 55.601 56.400 -0.041 0.000 0.800 76 E CB 1.907 31.579 29.700 -0.047 0.000 1.341 76 E HN 0.481 nan 8.360 nan 0.000 0.460 77 K N 1.211 121.595 120.400 -0.026 0.000 2.483 77 K HA 0.524 4.844 4.320 -0.000 0.000 0.256 77 K C -1.262 175.326 176.600 -0.019 0.000 0.961 77 K CA -0.245 56.030 56.287 -0.020 0.000 0.873 77 K CB 0.508 32.998 32.500 -0.016 0.000 1.107 77 K HN 0.288 nan 8.250 nan 0.000 0.432 78 I N 3.952 124.511 120.570 -0.018 0.000 2.439 78 I HA 0.214 4.384 4.170 -0.000 0.000 0.285 78 I C -0.421 175.688 176.117 -0.013 0.000 1.021 78 I CA -0.119 61.171 61.300 -0.017 0.000 1.091 78 I CB 1.873 39.861 38.000 -0.020 0.000 1.242 78 I HN 0.767 nan 8.210 nan 0.000 0.439 79 D N 4.735 125.128 120.400 -0.011 0.000 2.983 79 D HA -0.280 4.359 4.640 -0.000 0.000 0.225 79 D C 0.281 176.577 176.300 -0.007 0.000 1.174 79 D CA 0.901 54.896 54.000 -0.009 0.000 0.831 79 D CB -0.724 40.071 40.800 -0.008 0.000 1.104 79 D HN 0.878 nan 8.370 nan 0.000 0.421 80 N N -0.280 118.415 118.700 -0.008 0.000 2.815 80 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 80 N C -0.805 174.701 175.510 -0.006 0.000 1.114 80 N CA 1.117 54.163 53.050 -0.006 0.000 0.717 80 N CB -0.400 38.084 38.487 -0.005 0.000 1.074 80 N HN 0.413 nan 8.380 nan 0.000 0.555 81 E N 0.555 120.751 120.200 -0.007 0.000 2.199 81 E HA 0.320 4.670 4.350 -0.000 0.000 0.269 81 E C -0.496 176.099 176.600 -0.008 0.000 0.899 81 E CA -0.498 55.898 56.400 -0.006 0.000 0.772 81 E CB 0.928 30.625 29.700 -0.006 0.000 1.155 81 E HN 0.009 nan 8.360 nan 0.000 0.408 82 E N 2.096 122.293 120.200 -0.004 0.000 2.104 82 E HA 0.172 4.522 4.350 -0.000 0.000 0.278 82 E C -0.614 175.980 176.600 -0.009 0.000 1.127 82 E CA -0.137 56.259 56.400 -0.005 0.000 0.897 82 E CB 0.301 30.003 29.700 0.003 0.000 1.043 82 E HN 0.357 nan 8.360 nan 0.000 0.410 83 V N 1.097 120.998 119.914 -0.022 0.000 3.074 83 V HA 0.711 4.831 4.120 -0.000 0.000 0.314 83 V C -0.536 175.522 176.094 -0.059 0.000 1.117 83 V CA -1.110 61.168 62.300 -0.036 0.000 1.014 83 V CB 1.943 33.743 31.823 -0.039 0.000 1.057 83 V HN 0.316 nan 8.190 nan 0.000 0.438 84 L N 2.191 123.359 121.223 -0.093 0.000 2.401 84 L HA 0.696 5.036 4.340 -0.000 0.000 0.266 84 L C -0.721 176.053 176.870 -0.159 0.000 0.991 84 L CA -0.198 54.556 54.840 -0.144 0.000 0.818 84 L CB 1.997 43.919 42.059 -0.228 0.000 1.321 84 L HN 0.610 nan 8.230 nan 0.000 0.413 85 I N 4.479 124.956 120.570 -0.155 0.000 2.447 85 I HA 0.608 4.778 4.170 -0.000 0.000 0.287 85 I C -0.351 175.675 176.117 -0.153 0.000 1.023 85 I CA -0.292 60.924 61.300 -0.140 0.000 1.083 85 I CB 1.462 39.398 38.000 -0.107 0.000 1.245 85 I HN 0.595 nan 8.210 nan 0.000 0.434 86 M N 3.896 123.404 119.600 -0.152 0.000 2.755 86 M HA 0.633 5.113 4.480 -0.000 0.000 0.273 86 M C -0.935 175.314 176.300 -0.085 0.000 1.278 86 M CA -0.558 54.665 55.300 -0.128 0.000 0.819 86 M CB 1.954 34.453 32.600 -0.168 0.000 1.694 86 M HN 0.454 nan 8.290 nan 0.000 0.460 87 S N -0.590 115.080 115.700 -0.051 0.000 2.672 87 S HA 0.283 4.753 4.470 -0.000 0.000 0.276 87 S C 0.712 175.306 174.600 -0.011 0.000 1.207 87 S CA -0.032 58.156 58.200 -0.021 0.000 1.002 87 S CB 1.700 64.900 63.200 0.002 0.000 0.998 87 S HN 0.865 nan 8.310 nan 0.000 0.542 88 E N 0.923 121.126 120.200 0.004 0.000 2.130 88 E HA -0.180 4.170 4.350 -0.000 0.000 0.196 88 E C 1.756 178.371 176.600 0.024 0.000 0.998 88 E CA 1.595 58.004 56.400 0.014 0.000 0.806 88 E CB -0.388 29.323 29.700 0.019 0.000 0.738 88 E HN 0.801 nan 8.360 nan 0.000 0.459 89 S N 1.144 116.859 115.700 0.025 0.000 2.387 89 S HA -0.182 4.288 4.470 -0.000 0.000 0.230 89 S C 1.370 175.996 174.600 0.042 0.000 1.035 89 S CA 1.424 59.643 58.200 0.032 0.000 1.014 89 S CB -0.205 63.014 63.200 0.031 0.000 0.836 89 S HN 0.328 nan 8.310 nan 0.000 0.466 90 D N 0.897 121.321 120.400 0.041 0.000 2.347 90 D HA 0.184 4.824 4.640 -0.000 0.000 0.213 90 D C 0.383 176.748 176.300 0.108 0.000 0.985 90 D CA 0.328 54.366 54.000 0.065 0.000 0.879 90 D CB 0.014 40.836 40.800 0.037 0.000 0.919 90 D HN 0.412 nan 8.370 nan 0.000 0.526 91 I N 1.314 121.936 120.570 0.086 0.000 2.395 91 I HA 0.076 4.246 4.170 -0.000 0.000 0.289 91 I C 1.449 177.618 176.117 0.087 0.000 1.023 91 I CA -0.299 61.071 61.300 0.117 0.000 1.350 91 I CB 1.737 39.787 38.000 0.083 0.000 1.409 91 I HN -0.240 nan 8.210 nan 0.000 0.507 92 L N 5.139 126.416 121.223 0.090 0.000 2.500 92 L HA 0.493 4.833 4.340 -0.000 0.000 0.219 92 L C 0.755 177.649 176.870 0.038 0.000 1.057 92 L CA 0.213 55.085 54.840 0.054 0.000 0.854 92 L CB 0.148 42.232 42.059 0.042 0.000 1.078 92 L HN 0.760 nan 8.230 nan 0.000 0.480 93 A N -0.187 122.657 122.820 0.041 0.000 2.557 93 A HA 0.746 5.066 4.320 -0.000 0.000 0.292 93 A C -1.610 175.993 177.584 0.032 0.000 1.139 93 A CA -0.436 51.618 52.037 0.028 0.000 0.665 93 A CB 1.361 20.369 19.000 0.014 0.000 1.285 93 A HN -0.026 nan 8.150 nan 0.000 0.433 94 I N 0.017 120.601 120.570 0.023 0.000 2.689 94 I HA 0.471 4.641 4.170 -0.000 0.000 0.299 94 I C -0.923 175.202 176.117 0.013 0.000 1.059 94 I CA -1.102 60.211 61.300 0.022 0.000 1.055 94 I CB 2.281 40.294 38.000 0.021 0.000 1.243 94 I HN 0.283 nan 8.210 nan 0.000 0.425 95 V N 4.698 124.619 119.914 0.012 0.000 2.320 95 V HA 0.266 4.386 4.120 -0.000 0.000 0.265 95 V C -0.108 175.990 176.094 0.008 0.000 1.048 95 V CA -0.422 61.882 62.300 0.006 0.000 0.865 95 V CB 0.357 32.182 31.823 0.003 0.000 1.043 95 V HN 0.667 nan 8.190 nan 0.000 0.474 96 E N 3.542 123.746 120.200 0.006 0.000 2.179 96 E HA 0.733 5.083 4.350 -0.000 0.000 0.275 96 E C 0.415 177.018 176.600 0.004 0.000 0.945 96 E CA -0.064 56.340 56.400 0.006 0.000 0.792 96 E CB 2.076 31.780 29.700 0.006 0.000 1.125 96 E HN 0.921 nan 8.360 nan 0.000 0.397 97 A N 0.000 122.822 122.820 0.004 0.000 2.254 97 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 97 A CA 0.000 52.039 52.037 0.003 0.000 0.836 97 A CB 0.000 19.001 19.000 0.002 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486