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 3d1y_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQITLWKRPL VTIKIGGQLK EALLDTGADD TVIEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFVKVRQYD QIIIEIAGHK AIGTVLVGPT PVNIIGRNLL TQIGATLNF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.306 177.300 0.009 0.000 1.155 1 P CA 0.000 63.115 63.100 0.025 0.000 0.800 1 P CB 0.000 31.714 31.700 0.024 0.000 0.726 2 Q N 0.987 120.795 119.800 0.013 0.000 2.325 2 Q HA 0.630 4.970 4.340 -0.001 0.000 0.262 2 Q C -0.989 175.017 176.000 0.010 0.000 0.968 2 Q CA -0.625 55.183 55.803 0.009 0.000 0.877 2 Q CB 0.885 29.633 28.738 0.016 0.000 1.253 2 Q HN 0.382 nan 8.270 nan 0.000 0.448 3 I N 4.103 124.672 120.570 -0.002 0.000 2.362 3 I HA 0.254 4.423 4.170 -0.001 0.000 0.289 3 I C 0.560 176.664 176.117 -0.022 0.000 0.994 3 I CA -0.707 60.591 61.300 -0.003 0.000 1.158 3 I CB 1.706 39.699 38.000 -0.012 0.000 1.315 3 I HN 0.695 nan 8.210 nan 0.000 0.451 4 T N 3.612 118.159 114.554 -0.011 0.000 2.788 4 T HA 0.457 4.806 4.350 -0.001 0.000 0.280 4 T C 0.447 175.072 174.700 -0.124 0.000 0.984 4 T CA -0.534 61.510 62.100 -0.093 0.000 0.972 4 T CB 1.288 70.140 68.868 -0.027 0.000 1.039 4 T HN 0.497 nan 8.240 nan 0.000 0.530 5 L N -0.374 120.669 121.223 -0.301 0.000 3.014 5 L HA 0.331 4.671 4.340 -0.001 0.000 0.263 5 L C 1.180 177.939 176.870 -0.184 0.000 1.207 5 L CA -0.562 54.147 54.840 -0.219 0.000 1.017 5 L CB -0.145 41.774 42.059 -0.233 0.000 1.360 5 L HN 0.775 nan 8.230 nan 0.000 0.560 6 W N 0.967 122.261 121.300 -0.010 0.000 2.374 6 W HA -0.080 4.580 4.660 -0.002 0.000 0.288 6 W C 1.168 177.681 176.519 -0.011 0.000 1.218 6 W CA 0.382 57.721 57.345 -0.010 0.000 1.245 6 W CB 0.265 29.721 29.460 -0.007 0.000 1.126 6 W HN -0.047 nan 8.180 nan 0.000 0.545 7 K N 0.179 120.699 120.400 0.200 0.000 2.352 7 K HA 0.385 4.704 4.320 -0.001 0.000 0.240 7 K C -0.304 176.327 176.600 0.053 0.000 1.017 7 K CA -1.201 55.152 56.287 0.111 0.000 0.851 7 K CB 0.991 33.549 32.500 0.097 0.000 1.261 7 K HN -0.211 nan 8.250 nan 0.000 0.451 8 R N 2.090 122.610 120.500 0.033 0.000 2.538 8 R HA 0.031 4.371 4.340 -0.001 0.000 0.282 8 R C -1.842 174.464 176.300 0.010 0.000 1.009 8 R CA -0.903 55.204 56.100 0.012 0.000 1.063 8 R CB -0.153 30.152 30.300 0.008 0.000 0.945 8 R HN 0.273 nan 8.270 nan 0.000 0.414 9 P HA 0.088 nan 4.420 nan 0.000 0.238 9 P C -0.775 176.522 177.300 -0.005 0.000 1.794 9 P CA 0.119 63.217 63.100 -0.005 0.000 1.088 9 P CB 0.188 31.877 31.700 -0.019 0.000 1.923 10 L N 3.375 124.599 121.223 0.002 0.000 2.312 10 L HA 0.507 4.846 4.340 -0.001 0.000 0.281 10 L C 0.869 177.740 176.870 0.002 0.000 1.070 10 L CA -0.809 54.031 54.840 0.001 0.000 0.805 10 L CB 1.602 43.663 42.059 0.004 0.000 1.174 10 L HN 0.138 nan 8.230 nan 0.000 0.434 11 V N -0.763 119.151 119.914 -0.000 0.000 3.102 11 V HA 0.613 4.733 4.120 -0.001 0.000 0.312 11 V C -0.108 175.989 176.094 0.005 0.000 1.135 11 V CA -0.674 61.628 62.300 0.003 0.000 1.022 11 V CB 1.902 33.725 31.823 -0.000 0.000 1.056 11 V HN 0.631 nan 8.190 nan 0.000 0.436 12 T N 3.903 118.463 114.554 0.009 0.000 2.856 12 T HA 0.677 5.027 4.350 -0.001 0.000 0.292 12 T C -0.005 174.701 174.700 0.011 0.000 0.980 12 T CA 0.119 62.224 62.100 0.009 0.000 1.091 12 T CB 0.577 69.451 68.868 0.011 0.000 0.936 12 T HN 0.960 nan 8.240 nan 0.000 0.503 13 I N -0.360 120.213 120.570 0.006 0.000 2.846 13 I HA 0.759 4.929 4.170 -0.001 0.000 0.307 13 I C -0.665 175.453 176.117 0.002 0.000 1.053 13 I CA -1.245 60.059 61.300 0.006 0.000 1.050 13 I CB 2.177 40.178 38.000 0.001 0.000 1.239 13 I HN 0.359 nan 8.210 nan 0.000 0.439 14 K N 5.410 125.812 120.400 0.003 0.000 2.376 14 K HA 0.697 5.016 4.320 -0.001 0.000 0.257 14 K C -1.776 174.818 176.600 -0.009 0.000 0.939 14 K CA -0.716 55.569 56.287 -0.004 0.000 0.809 14 K CB 2.064 34.564 32.500 -0.001 0.000 1.121 14 K HN 0.829 nan 8.250 nan 0.000 0.425 15 I N 2.591 123.149 120.570 -0.020 0.000 2.644 15 I HA 0.322 4.491 4.170 -0.001 0.000 0.291 15 I C 0.275 176.366 176.117 -0.043 0.000 1.180 15 I CA 0.026 61.307 61.300 -0.031 0.000 1.040 15 I CB 1.790 39.767 38.000 -0.037 0.000 1.255 15 I HN 0.879 nan 8.210 nan 0.000 0.422 16 G N 4.641 113.411 108.800 -0.050 0.000 2.283 16 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.280 16 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.280 16 G C 1.050 175.926 174.900 -0.040 0.000 1.029 16 G CA 0.622 45.687 45.100 -0.058 0.000 0.840 16 G HN 2.114 nan 8.290 nan 0.000 0.505 17 G N -2.186 106.597 108.800 -0.027 0.000 2.179 17 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.260 17 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.260 17 G C 0.200 175.088 174.900 -0.019 0.000 0.977 17 G CA 1.075 46.163 45.100 -0.020 0.000 0.641 17 G HN 1.198 nan 8.290 nan 0.000 0.533 18 Q N -0.434 119.352 119.800 -0.023 0.000 2.309 18 Q HA 0.715 5.055 4.340 -0.001 0.000 0.264 18 Q C -0.041 175.949 176.000 -0.017 0.000 1.008 18 Q CA -0.789 55.001 55.803 -0.021 0.000 0.853 18 Q CB 2.026 30.747 28.738 -0.028 0.000 1.314 18 Q HN 0.323 nan 8.270 nan 0.000 0.448 19 L N 2.252 123.468 121.223 -0.013 0.000 2.312 19 L HA 0.491 4.830 4.340 -0.001 0.000 0.281 19 L C -0.133 176.731 176.870 -0.011 0.000 1.070 19 L CA -0.170 54.664 54.840 -0.009 0.000 0.805 19 L CB 0.680 42.736 42.059 -0.005 0.000 1.174 19 L HN 0.427 nan 8.230 nan 0.000 0.434 20 K N 2.077 122.472 120.400 -0.009 0.000 2.512 20 K HA 0.494 4.813 4.320 -0.001 0.000 0.263 20 K C -1.317 175.279 176.600 -0.006 0.000 0.966 20 K CA -0.986 55.294 56.287 -0.010 0.000 0.851 20 K CB 2.473 34.964 32.500 -0.015 0.000 1.395 20 K HN 0.408 nan 8.250 nan 0.000 0.440 21 E N 0.613 120.809 120.200 -0.006 0.000 2.216 21 E HA 0.564 4.913 4.350 -0.001 0.000 0.279 21 E C -1.145 175.451 176.600 -0.006 0.000 0.997 21 E CA -0.498 55.900 56.400 -0.004 0.000 0.817 21 E CB 1.743 31.441 29.700 -0.003 0.000 1.096 21 E HN 0.560 nan 8.360 nan 0.000 0.393 22 A N 2.344 125.160 122.820 -0.006 0.000 2.556 22 A HA 0.576 4.895 4.320 -0.001 0.000 0.294 22 A C -1.734 175.845 177.584 -0.008 0.000 1.091 22 A CA -0.764 51.269 52.037 -0.008 0.000 0.704 22 A CB 1.040 20.035 19.000 -0.009 0.000 1.300 22 A HN 0.487 nan 8.150 nan 0.000 0.406 23 L N 1.517 122.734 121.223 -0.011 0.000 2.276 23 L HA 0.524 4.864 4.340 -0.001 0.000 0.286 23 L C -0.651 176.209 176.870 -0.016 0.000 1.061 23 L CA -0.197 54.636 54.840 -0.013 0.000 0.807 23 L CB 0.562 42.612 42.059 -0.013 0.000 1.177 23 L HN 0.574 nan 8.230 nan 0.000 0.429 24 L N 5.165 126.377 121.223 -0.019 0.000 2.385 24 L HA 0.260 4.600 4.340 -0.001 0.000 0.281 24 L C -0.367 176.488 176.870 -0.024 0.000 1.106 24 L CA 0.031 54.857 54.840 -0.024 0.000 0.856 24 L CB 0.247 42.288 42.059 -0.030 0.000 1.186 24 L HN 0.588 nan 8.230 nan 0.000 0.453 25 D N 1.951 122.337 120.400 -0.022 0.000 2.408 25 D HA 0.094 4.733 4.640 -0.001 0.000 0.261 25 D C 1.185 177.472 176.300 -0.021 0.000 1.190 25 D CA -0.358 53.628 54.000 -0.023 0.000 0.910 25 D CB 1.332 42.119 40.800 -0.021 0.000 1.097 25 D HN 0.581 nan 8.370 nan 0.000 0.522 26 T N -0.479 114.061 114.554 -0.023 0.000 3.007 26 T HA -0.001 4.348 4.350 -0.001 0.000 0.270 26 T C 1.674 176.363 174.700 -0.017 0.000 1.107 26 T CA 0.767 62.857 62.100 -0.017 0.000 1.118 26 T CB 0.047 68.906 68.868 -0.015 0.000 0.889 26 T HN 0.282 nan 8.240 nan 0.000 0.506 27 G N 0.564 109.351 108.800 -0.023 0.000 3.088 27 G HA2 0.519 4.479 3.960 -0.001 0.000 0.212 27 G HA3 0.519 4.479 3.960 -0.001 0.000 0.212 27 G C 0.344 175.229 174.900 -0.024 0.000 1.173 27 G CA -0.005 45.081 45.100 -0.024 0.000 0.779 27 G HN 0.821 nan 8.290 nan 0.000 0.540 28 A N 0.223 123.031 122.820 -0.021 0.000 2.303 28 A HA 0.548 4.867 4.320 -0.001 0.000 0.320 28 A C 0.628 178.206 177.584 -0.011 0.000 1.192 28 A CA -0.512 51.513 52.037 -0.019 0.000 0.821 28 A CB 1.021 20.010 19.000 -0.019 0.000 1.188 28 A HN 0.032 nan 8.150 nan 0.000 0.492 29 D N 0.850 121.245 120.400 -0.008 0.000 2.144 29 D HA -0.050 4.589 4.640 -0.001 0.000 0.200 29 D C -0.035 176.268 176.300 0.006 0.000 0.978 29 D CA 1.586 55.586 54.000 0.001 0.000 0.833 29 D CB 0.244 41.047 40.800 0.005 0.000 0.961 29 D HN 0.616 nan 8.370 nan 0.000 0.470 30 D N -0.588 119.816 120.400 0.006 0.000 2.374 30 D HA 0.258 4.897 4.640 -0.001 0.000 0.239 30 D C -0.348 175.958 176.300 0.009 0.000 0.991 30 D CA -0.306 53.703 54.000 0.014 0.000 0.960 30 D CB 1.653 42.466 40.800 0.020 0.000 1.284 30 D HN -0.262 nan 8.370 nan 0.000 0.512 31 T N 0.623 115.186 114.554 0.016 0.000 2.767 31 T HA 0.447 4.797 4.350 -0.001 0.000 0.288 31 T C -0.146 174.565 174.700 0.017 0.000 0.963 31 T CA -0.467 61.641 62.100 0.013 0.000 1.019 31 T CB 0.794 69.671 68.868 0.015 0.000 0.923 31 T HN 0.041 nan 8.240 nan 0.000 0.468 32 V N 5.450 125.369 119.914 0.008 0.000 2.525 32 V HA 0.517 4.637 4.120 -0.001 0.000 0.299 32 V C -0.639 175.455 176.094 -0.001 0.000 1.034 32 V CA -0.958 61.347 62.300 0.008 0.000 0.863 32 V CB 1.640 33.464 31.823 0.003 0.000 0.999 32 V HN 0.710 nan 8.190 nan 0.000 0.423 33 I N 3.353 123.922 120.570 -0.002 0.000 2.603 33 I HA 0.436 4.606 4.170 -0.001 0.000 0.300 33 I C 0.636 176.742 176.117 -0.019 0.000 1.017 33 I CA -0.698 60.593 61.300 -0.015 0.000 1.098 33 I CB 2.098 40.083 38.000 -0.026 0.000 1.279 33 I HN 0.892 nan 8.210 nan 0.000 0.437 34 E N 4.520 124.706 120.200 -0.023 0.000 2.442 34 E HA 0.016 4.365 4.350 -0.001 0.000 0.260 34 E C -0.560 176.019 176.600 -0.035 0.000 1.148 34 E CA -0.471 55.914 56.400 -0.025 0.000 0.976 34 E CB 0.628 30.314 29.700 -0.023 0.000 0.967 34 E HN 0.329 nan 8.360 nan 0.000 0.454 35 E N 1.553 121.732 120.200 -0.036 0.000 2.558 35 E HA 0.012 4.361 4.350 -0.001 0.000 0.255 35 E C 0.134 176.702 176.600 -0.054 0.000 0.968 35 E CA 0.769 57.141 56.400 -0.047 0.000 0.939 35 E CB 0.210 29.884 29.700 -0.042 0.000 0.921 35 E HN 0.511 nan 8.360 nan 0.000 0.477 36 M N -0.586 118.970 119.600 -0.073 0.000 2.732 36 M HA 0.346 4.825 4.480 -0.001 0.000 0.272 36 M C -0.688 175.543 176.300 -0.116 0.000 1.203 36 M CA -0.924 54.326 55.300 -0.085 0.000 0.841 36 M CB 1.930 34.477 32.600 -0.089 0.000 1.685 36 M HN 0.128 nan 8.290 nan 0.000 0.492 37 S N 1.194 116.831 115.700 -0.106 0.000 2.537 37 S HA 0.793 5.263 4.470 -0.001 0.000 0.275 37 S C -0.966 173.508 174.600 -0.209 0.000 1.272 37 S CA -0.571 57.557 58.200 -0.120 0.000 1.050 37 S CB 0.412 63.581 63.200 -0.052 0.000 0.961 37 S HN 0.621 nan 8.310 nan 0.000 0.496 38 L N 4.967 125.979 121.223 -0.350 0.000 2.354 38 L HA 0.607 4.947 4.340 -0.001 0.000 0.264 38 L C -2.051 174.723 176.870 -0.161 0.000 1.008 38 L CA -2.237 52.355 54.840 -0.413 0.000 0.819 38 L CB 2.338 43.856 42.059 -0.900 0.000 1.339 38 L HN 0.562 nan 8.230 nan 0.000 0.420 39 P HA 0.416 nan 4.420 nan 0.000 0.276 39 P C 0.028 177.444 177.300 0.194 0.000 1.244 39 P CA 0.212 63.358 63.100 0.077 0.000 0.801 39 P CB 1.239 32.964 31.700 0.041 0.000 1.006 40 G N 0.857 109.782 108.800 0.209 0.000 2.660 40 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.215 40 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.215 40 G C -0.677 174.387 174.900 0.273 0.000 1.345 40 G CA -0.774 44.449 45.100 0.205 0.000 0.877 40 G HN 0.709 nan 8.290 nan 0.000 0.549 41 R N -0.030 120.566 120.500 0.160 0.000 2.582 41 R HA 0.543 4.883 4.340 -0.001 0.000 0.271 41 R C 0.403 176.726 176.300 0.039 0.000 1.078 41 R CA 0.519 56.638 56.100 0.032 0.000 1.127 41 R CB 0.663 30.933 30.300 -0.050 0.000 1.038 41 R HN 0.747 nan 8.270 nan 0.000 0.500 42 W N 0.637 121.790 121.300 -0.246 0.000 3.047 42 W HA 0.528 5.189 4.660 0.001 0.000 0.341 42 W C -1.547 174.823 176.519 -0.248 0.000 1.225 42 W CA -1.091 55.986 57.345 -0.447 0.000 1.150 42 W CB 0.878 29.731 29.460 -1.011 0.000 1.470 42 W HN 0.529 nan 8.180 nan 0.000 0.578 43 K N 0.877 121.342 120.400 0.109 0.000 2.508 43 K HA 0.604 4.923 4.320 -0.001 0.000 0.260 43 K C -3.014 173.746 176.600 0.267 0.000 0.949 43 K CA -1.761 54.549 56.287 0.038 0.000 0.834 43 K CB 2.643 35.112 32.500 -0.053 0.000 1.365 43 K HN 0.006 nan 8.250 nan 0.000 0.437 44 P HA 0.195 nan 4.420 nan 0.000 0.277 44 P C -1.346 176.025 177.300 0.118 0.000 1.240 44 P CA -0.331 62.907 63.100 0.231 0.000 0.798 44 P CB 1.016 32.841 31.700 0.209 0.000 0.979 45 K N 1.380 121.840 120.400 0.099 0.000 2.546 45 K HA 0.504 4.824 4.320 -0.001 0.000 0.264 45 K C -1.171 175.482 176.600 0.087 0.000 0.937 45 K CA -0.721 55.614 56.287 0.080 0.000 0.833 45 K CB 1.579 34.126 32.500 0.078 0.000 1.378 45 K HN 0.334 nan 8.250 nan 0.000 0.432 46 M N 5.158 124.819 119.600 0.102 0.000 2.227 46 M HA 0.434 4.913 4.480 -0.001 0.000 0.335 46 M C -0.308 176.147 176.300 0.259 0.000 1.053 46 M CA -0.737 54.662 55.300 0.165 0.000 0.973 46 M CB 0.913 33.580 32.600 0.111 0.000 1.623 46 M HN 0.595 nan 8.290 nan 0.000 0.434 47 I N -0.334 120.387 120.570 0.252 0.000 2.646 47 I HA 1.034 5.204 4.170 -0.001 0.000 0.299 47 I C -0.144 175.949 176.117 -0.040 0.000 1.036 47 I CA -0.726 60.664 61.300 0.151 0.000 1.074 47 I CB 2.387 40.418 38.000 0.051 0.000 1.258 47 I HN 0.625 nan 8.210 nan 0.000 0.430 48 G N 1.790 110.361 108.800 -0.382 0.000 2.630 48 G HA2 0.853 4.812 3.960 -0.001 0.000 0.296 48 G HA3 0.853 4.812 3.960 -0.001 0.000 0.296 48 G C -0.807 173.811 174.900 -0.471 0.000 1.285 48 G CA -0.535 43.997 45.100 -0.948 0.000 0.958 48 G HN 1.165 nan 8.290 nan 0.000 0.479 49 G N -1.180 107.355 108.800 -0.443 0.000 2.510 49 G HA2 0.367 4.327 3.960 -0.001 0.000 0.277 49 G HA3 0.367 4.327 3.960 -0.001 0.000 0.277 49 G C 0.586 175.372 174.900 -0.189 0.000 1.223 49 G CA -0.263 44.696 45.100 -0.234 0.000 0.887 49 G HN 0.445 nan 8.290 nan 0.000 0.485 50 I N 1.368 121.869 120.570 -0.115 0.000 2.118 50 I HA -0.087 4.082 4.170 -0.001 0.000 0.241 50 I C 2.536 178.613 176.117 -0.067 0.000 1.070 50 I CA 2.488 63.741 61.300 -0.079 0.000 1.327 50 I CB -0.952 37.015 38.000 -0.054 0.000 1.034 50 I HN 0.569 nan 8.210 nan 0.000 0.405 51 G N -0.384 108.381 108.800 -0.059 0.000 3.518 51 G HA2 0.459 4.419 3.960 -0.001 0.000 0.273 51 G HA3 0.459 4.419 3.960 -0.001 0.000 0.273 51 G C 0.663 175.550 174.900 -0.022 0.000 1.199 51 G CA 0.536 45.617 45.100 -0.030 0.000 0.899 51 G HN 0.748 nan 8.290 nan 0.000 0.533 52 G N -0.464 108.297 108.800 -0.065 0.000 2.378 52 G HA2 0.034 3.993 3.960 -0.001 0.000 0.198 52 G HA3 0.034 3.993 3.960 -0.001 0.000 0.198 52 G C -0.874 173.922 174.900 -0.172 0.000 1.223 52 G CA -1.030 44.065 45.100 -0.009 0.000 1.088 52 G HN 0.246 nan 8.290 nan 0.000 0.530 53 F N -0.266 119.685 119.950 0.003 0.000 2.507 53 F HA 0.754 5.280 4.527 -0.001 0.000 0.327 53 F C 0.624 176.426 175.800 0.004 0.000 1.068 53 F CA -0.747 57.255 58.000 0.004 0.000 0.965 53 F CB 2.465 41.469 39.000 0.006 0.000 1.192 53 F HN 0.363 nan 8.300 nan 0.000 0.476 54 V N 1.489 121.506 119.914 0.172 0.000 2.789 54 V HA 0.382 4.501 4.120 -0.001 0.000 0.311 54 V C -0.557 175.602 176.094 0.107 0.000 1.073 54 V CA -1.423 60.938 62.300 0.102 0.000 0.921 54 V CB 1.964 33.813 31.823 0.044 0.000 1.009 54 V HN 0.621 nan 8.190 nan 0.000 0.426 55 K N 2.721 123.166 120.400 0.075 0.000 2.234 55 K HA 0.681 5.000 4.320 -0.001 0.000 0.282 55 K C -0.643 175.977 176.600 0.034 0.000 1.039 55 K CA -0.287 56.037 56.287 0.061 0.000 0.928 55 K CB 1.342 33.871 32.500 0.047 0.000 1.039 55 K HN 0.717 nan 8.250 nan 0.000 0.470 56 V N 0.808 120.743 119.914 0.035 0.000 3.141 56 V HA 0.618 4.737 4.120 -0.001 0.000 0.312 56 V C -0.977 175.111 176.094 -0.010 0.000 1.157 56 V CA -1.268 61.036 62.300 0.007 0.000 1.041 56 V CB 1.813 33.653 31.823 0.029 0.000 1.071 56 V HN 0.757 nan 8.190 nan 0.000 0.441 57 R N 1.472 121.927 120.500 -0.075 0.000 2.294 57 R HA 0.482 4.821 4.340 -0.001 0.000 0.319 57 R C -0.669 175.617 176.300 -0.023 0.000 0.984 57 R CA -0.437 55.575 56.100 -0.147 0.000 0.861 57 R CB 1.740 31.688 30.300 -0.586 0.000 1.104 57 R HN 0.886 nan 8.270 nan 0.000 0.451 58 Q N 3.427 123.239 119.800 0.020 0.000 2.331 58 Q HA 0.200 4.539 4.340 -0.001 0.000 0.257 58 Q C -1.461 174.534 176.000 -0.008 0.000 0.957 58 Q CA -0.451 55.387 55.803 0.058 0.000 0.923 58 Q CB 0.719 29.500 28.738 0.072 0.000 1.212 58 Q HN 0.513 nan 8.270 nan 0.000 0.443 59 Y N 2.577 122.948 120.300 0.119 0.000 2.331 59 Y HA 0.298 4.848 4.550 -0.001 0.000 0.338 59 Y C -0.135 175.812 175.900 0.079 0.000 0.992 59 Y CA -0.740 57.432 58.100 0.119 0.000 1.121 59 Y CB 1.375 39.889 38.460 0.089 0.000 1.184 59 Y HN 0.581 nan 8.280 nan 0.000 0.469 60 D N 2.309 122.827 120.400 0.197 0.000 2.277 60 D HA 0.189 4.828 4.640 -0.001 0.000 0.250 60 D C -0.353 176.018 176.300 0.117 0.000 1.032 60 D CA -0.358 53.717 54.000 0.126 0.000 0.947 60 D CB 1.187 42.036 40.800 0.082 0.000 1.159 60 D HN 0.577 nan 8.370 nan 0.000 0.460 61 Q N -0.162 119.687 119.800 0.081 0.000 2.460 61 Q HA -0.158 4.182 4.340 -0.001 0.000 0.311 61 Q C -0.652 175.385 176.000 0.062 0.000 1.396 61 Q CA 0.384 56.225 55.803 0.063 0.000 0.838 61 Q CB -0.907 27.864 28.738 0.055 0.000 1.140 61 Q HN 0.354 nan 8.270 nan 0.000 0.415 62 I N 1.250 121.856 120.570 0.060 0.000 2.336 62 I HA 0.380 4.549 4.170 -0.001 0.000 0.292 62 I C 0.854 176.986 176.117 0.024 0.000 0.991 62 I CA -0.681 60.642 61.300 0.038 0.000 1.227 62 I CB 1.212 39.230 38.000 0.031 0.000 1.366 62 I HN 0.183 nan 8.210 nan 0.000 0.466 63 I N 6.778 127.356 120.570 0.015 0.000 2.428 63 I HA 0.383 4.553 4.170 -0.001 0.000 0.289 63 I C 0.048 176.168 176.117 0.006 0.000 1.019 63 I CA -0.209 61.099 61.300 0.013 0.000 1.351 63 I CB 1.553 39.560 38.000 0.011 0.000 1.412 63 I HN 0.451 nan 8.210 nan 0.000 0.513 64 I N 5.019 125.596 120.570 0.011 0.000 2.769 64 I HA 0.345 4.515 4.170 -0.001 0.000 0.298 64 I C -0.946 175.183 176.117 0.020 0.000 1.128 64 I CA -0.475 60.831 61.300 0.010 0.000 1.031 64 I CB 2.394 40.400 38.000 0.009 0.000 1.235 64 I HN 0.626 nan 8.210 nan 0.000 0.423 65 E N 7.162 127.374 120.200 0.020 0.000 2.145 65 E HA 0.509 4.858 4.350 -0.001 0.000 0.270 65 E C -1.534 175.090 176.600 0.040 0.000 0.906 65 E CA -0.632 55.788 56.400 0.034 0.000 0.761 65 E CB 1.419 31.134 29.700 0.025 0.000 1.116 65 E HN 0.487 nan 8.360 nan 0.000 0.408 66 I N 3.883 124.491 120.570 0.063 0.000 2.382 66 I HA 0.316 4.485 4.170 -0.001 0.000 0.285 66 I C 0.345 176.510 176.117 0.079 0.000 1.007 66 I CA -0.472 60.855 61.300 0.046 0.000 1.142 66 I CB 1.682 39.692 38.000 0.017 0.000 1.289 66 I HN 0.797 nan 8.210 nan 0.000 0.453 67 A N 4.819 127.679 122.820 0.065 0.000 2.704 67 A HA -0.110 4.210 4.320 -0.001 0.000 0.299 67 A C 1.492 179.192 177.584 0.193 0.000 1.507 67 A CA 1.063 53.157 52.037 0.095 0.000 0.776 67 A CB -1.814 17.219 19.000 0.054 0.000 1.027 67 A HN 1.806 nan 8.150 nan 0.000 0.475 68 G N -2.653 106.225 108.800 0.131 0.000 2.175 68 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.244 68 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.244 68 G C -0.145 174.777 174.900 0.038 0.000 0.982 68 G CA 0.853 46.003 45.100 0.083 0.000 0.641 68 G HN 1.745 nan 8.290 nan 0.000 0.527 69 H N 0.903 119.974 119.070 0.001 0.000 2.511 69 H HA 0.566 5.122 4.556 -0.001 0.000 0.328 69 H C 0.289 175.617 175.328 0.001 0.000 1.044 69 H CA -0.463 55.586 56.048 0.002 0.000 1.212 69 H CB 1.042 30.805 29.762 0.002 0.000 1.428 69 H HN 0.201 nan 8.280 nan 0.000 0.483 70 K N 2.076 122.523 120.400 0.078 0.000 2.218 70 K HA 0.722 5.041 4.320 -0.001 0.000 0.276 70 K C -0.426 176.208 176.600 0.056 0.000 1.022 70 K CA -0.547 55.771 56.287 0.050 0.000 0.946 70 K CB 1.364 33.877 32.500 0.021 0.000 1.000 70 K HN 0.659 nan 8.250 nan 0.000 0.468 71 A N 2.977 125.823 122.820 0.043 0.000 2.594 71 A HA 0.698 5.017 4.320 -0.001 0.000 0.291 71 A C -1.558 176.043 177.584 0.028 0.000 1.105 71 A CA -0.779 51.280 52.037 0.037 0.000 0.694 71 A CB 1.300 20.322 19.000 0.036 0.000 1.291 71 A HN 0.754 nan 8.150 nan 0.000 0.410 72 I N 0.121 120.707 120.570 0.027 0.000 2.647 72 I HA 0.783 4.952 4.170 -0.001 0.000 0.295 72 I C 0.145 176.280 176.117 0.029 0.000 1.078 72 I CA 0.193 61.509 61.300 0.027 0.000 1.048 72 I CB 2.210 40.225 38.000 0.026 0.000 1.239 72 I HN 1.253 nan 8.210 nan 0.000 0.421 73 G N 3.414 112.235 108.800 0.035 0.000 2.341 73 G HA2 0.216 4.175 3.960 -0.001 0.000 0.299 73 G HA3 0.216 4.175 3.960 -0.001 0.000 0.299 73 G C -1.370 173.561 174.900 0.053 0.000 1.274 73 G CA -0.577 44.546 45.100 0.039 0.000 0.853 73 G HN 0.461 nan 8.290 nan 0.000 0.493 74 T N 0.295 114.883 114.554 0.057 0.000 2.884 74 T HA 0.521 4.870 4.350 -0.001 0.000 0.298 74 T C -0.159 174.587 174.700 0.077 0.000 0.998 74 T CA 0.035 62.182 62.100 0.077 0.000 1.124 74 T CB 1.286 70.195 68.868 0.069 0.000 0.931 74 T HN 0.597 nan 8.240 nan 0.000 0.531 75 V N 4.991 124.970 119.914 0.109 0.000 2.588 75 V HA 0.445 4.565 4.120 -0.001 0.000 0.304 75 V C -0.231 175.952 176.094 0.148 0.000 1.042 75 V CA -0.897 61.460 62.300 0.094 0.000 0.877 75 V CB 1.681 33.538 31.823 0.056 0.000 0.996 75 V HN 0.706 nan 8.190 nan 0.000 0.425 76 L N 4.884 126.168 121.223 0.102 0.000 2.309 76 L HA 0.708 5.047 4.340 -0.001 0.000 0.282 76 L C -0.670 176.250 176.870 0.084 0.000 1.036 76 L CA -0.785 54.119 54.840 0.106 0.000 0.806 76 L CB 1.823 43.921 42.059 0.065 0.000 1.220 76 L HN 0.330 nan 8.230 nan 0.000 0.429 77 V N 1.908 121.880 119.914 0.096 0.000 2.487 77 V HA 0.932 5.052 4.120 -0.001 0.000 0.298 77 V C 0.300 176.394 176.094 -0.000 0.000 1.028 77 V CA -0.222 62.104 62.300 0.042 0.000 0.860 77 V CB 1.406 33.267 31.823 0.064 0.000 0.991 77 V HN 1.018 nan 8.190 nan 0.000 0.427 78 G N 5.100 113.892 108.800 -0.014 0.000 2.341 78 G HA2 0.463 4.423 3.960 -0.001 0.000 0.299 78 G HA3 0.463 4.423 3.960 -0.001 0.000 0.299 78 G C -3.221 171.668 174.900 -0.018 0.000 1.274 78 G CA -0.540 44.547 45.100 -0.023 0.000 0.853 78 G HN 0.400 nan 8.290 nan 0.000 0.493 79 P HA 0.228 nan 4.420 nan 0.000 0.231 79 P C -0.120 177.174 177.300 -0.009 0.000 1.811 79 P CA 0.287 63.380 63.100 -0.012 0.000 1.051 79 P CB 0.251 31.946 31.700 -0.008 0.000 1.951 80 T N 2.563 117.110 114.554 -0.011 0.000 2.837 80 T HA 0.377 4.726 4.350 -0.001 0.000 0.285 80 T C -1.230 173.462 174.700 -0.013 0.000 0.984 80 T CA -2.051 60.042 62.100 -0.012 0.000 1.049 80 T CB 0.816 69.677 68.868 -0.013 0.000 0.947 80 T HN 0.063 nan 8.240 nan 0.000 0.472 81 P HA 0.164 nan 4.420 nan 0.000 0.229 81 P C -0.339 176.954 177.300 -0.012 0.000 1.160 81 P CA 0.295 63.388 63.100 -0.012 0.000 0.777 81 P CB 0.226 31.919 31.700 -0.011 0.000 0.814 82 V N 0.691 120.597 119.914 -0.013 0.000 2.808 82 V HA 0.234 4.353 4.120 -0.001 0.000 0.308 82 V C -0.383 175.703 176.094 -0.013 0.000 1.099 82 V CA -1.041 61.252 62.300 -0.012 0.000 0.920 82 V CB 2.114 33.929 31.823 -0.013 0.000 1.014 82 V HN -0.094 nan 8.190 nan 0.000 0.425 83 N N 4.734 123.426 118.700 -0.012 0.000 2.497 83 N HA 0.442 5.181 4.740 -0.001 0.000 0.268 83 N C -0.442 175.061 175.510 -0.012 0.000 1.171 83 N CA 0.015 53.058 53.050 -0.013 0.000 0.948 83 N CB 1.364 39.843 38.487 -0.013 0.000 1.069 83 N HN 0.806 nan 8.380 nan 0.000 0.460 84 I N -1.007 119.557 120.570 -0.011 0.000 2.465 84 I HA 0.475 4.645 4.170 -0.001 0.000 0.291 84 I C -0.806 175.306 176.117 -0.009 0.000 1.014 84 I CA -0.946 60.346 61.300 -0.012 0.000 1.093 84 I CB 1.603 39.594 38.000 -0.014 0.000 1.267 84 I HN 0.073 nan 8.210 nan 0.000 0.431 85 I N 5.764 126.327 120.570 -0.010 0.000 2.297 85 I HA 0.457 4.627 4.170 -0.001 0.000 0.291 85 I C 0.939 177.049 176.117 -0.010 0.000 1.033 85 I CA 0.078 61.372 61.300 -0.009 0.000 1.253 85 I CB 0.440 38.433 38.000 -0.012 0.000 1.396 85 I HN 0.884 nan 8.210 nan 0.000 0.476 86 G N 5.721 114.518 108.800 -0.005 0.000 2.557 86 G HA2 0.389 4.348 3.960 -0.001 0.000 0.302 86 G HA3 0.389 4.348 3.960 -0.001 0.000 0.302 86 G C 0.882 175.780 174.900 -0.004 0.000 1.311 86 G CA -0.535 44.562 45.100 -0.006 0.000 1.030 86 G HN 0.553 nan 8.290 nan 0.000 0.509 87 R N 0.142 120.640 120.500 -0.003 0.000 2.120 87 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 87 R C 2.373 178.675 176.300 0.003 0.000 1.123 87 R CA 1.434 57.533 56.100 -0.002 0.000 0.975 87 R CB -0.187 30.113 30.300 -0.000 0.000 0.866 87 R HN 0.705 nan 8.270 nan 0.000 0.446 88 N N 1.224 119.928 118.700 0.007 0.000 2.272 88 N HA -0.192 4.548 4.740 -0.001 0.000 0.185 88 N C 1.491 177.009 175.510 0.012 0.000 1.014 88 N CA 1.440 54.497 53.050 0.012 0.000 0.870 88 N CB -0.180 38.318 38.487 0.019 0.000 0.975 88 N HN 0.306 nan 8.380 nan 0.000 0.433 89 L N -0.299 120.929 121.223 0.008 0.000 2.470 89 L HA 0.232 4.571 4.340 -0.001 0.000 0.219 89 L C 2.391 179.260 176.870 -0.002 0.000 1.071 89 L CA -0.046 54.798 54.840 0.007 0.000 0.850 89 L CB -0.081 41.983 42.059 0.009 0.000 1.040 89 L HN -0.027 nan 8.230 nan 0.000 0.475 90 L N 0.197 121.414 121.223 -0.009 0.000 2.079 90 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 90 L C 2.823 179.683 176.870 -0.017 0.000 1.081 90 L CA 1.978 56.805 54.840 -0.021 0.000 0.752 90 L CB -0.994 41.052 42.059 -0.022 0.000 0.896 90 L HN 0.454 nan 8.230 nan 0.000 0.433 91 T N -3.567 110.983 114.554 -0.006 0.000 2.759 91 T HA -0.219 4.131 4.350 -0.001 0.000 0.269 91 T C 1.816 176.518 174.700 0.003 0.000 1.042 91 T CA 0.904 63.003 62.100 -0.002 0.000 1.140 91 T CB -0.225 68.646 68.868 0.004 0.000 0.864 91 T HN 0.257 nan 8.240 nan 0.000 0.455 92 Q N 1.241 121.046 119.800 0.008 0.000 2.297 92 Q HA 0.158 4.498 4.340 -0.001 0.000 0.204 92 Q C 2.386 178.403 176.000 0.030 0.000 0.962 92 Q CA 0.984 56.799 55.803 0.020 0.000 0.879 92 Q CB -0.392 28.360 28.738 0.023 0.000 0.947 92 Q HN 0.912 nan 8.270 nan 0.000 0.462 93 I N -4.086 116.490 120.570 0.010 0.000 3.875 93 I HA 0.366 4.535 4.170 -0.001 0.000 0.329 93 I C 0.793 176.897 176.117 -0.022 0.000 1.295 93 I CA 0.570 61.871 61.300 0.002 0.000 1.129 93 I CB -0.072 37.867 38.000 -0.102 0.000 1.008 93 I HN 0.112 nan 8.210 nan 0.000 0.413 94 G N 1.802 110.597 108.800 -0.009 0.000 2.160 94 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.244 94 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.244 94 G C 0.350 175.233 174.900 -0.028 0.000 1.022 94 G CA 0.036 45.132 45.100 -0.007 0.000 0.741 94 G HN 0.946 nan 8.290 nan 0.000 0.508 95 A N 0.174 122.968 122.820 -0.043 0.000 2.440 95 A HA 0.788 5.107 4.320 -0.001 0.000 0.251 95 A C 0.824 178.394 177.584 -0.024 0.000 1.089 95 A CA 1.148 53.158 52.037 -0.046 0.000 0.779 95 A CB 0.454 19.421 19.000 -0.055 0.000 1.022 95 A HN 1.884 nan 8.150 nan 0.000 0.492 96 T N -0.036 114.506 114.554 -0.019 0.000 2.906 96 T HA 0.584 4.933 4.350 -0.001 0.000 0.295 96 T C -0.776 173.926 174.700 0.003 0.000 1.061 96 T CA -0.725 61.370 62.100 -0.008 0.000 1.000 96 T CB 1.105 69.966 68.868 -0.011 0.000 1.103 96 T HN 0.583 nan 8.240 nan 0.000 0.486 97 L N 2.442 123.680 121.223 0.025 0.000 2.275 97 L HA 0.556 4.896 4.340 -0.001 0.000 0.288 97 L C -0.603 176.319 176.870 0.086 0.000 1.046 97 L CA -0.299 54.581 54.840 0.066 0.000 0.805 97 L CB 0.663 42.779 42.059 0.095 0.000 1.193 97 L HN 0.722 nan 8.230 nan 0.000 0.426 98 N N 5.504 124.268 118.700 0.106 0.000 2.296 98 N HA 0.619 5.359 4.740 -0.001 0.000 0.294 98 N C -1.271 174.352 175.510 0.189 0.000 1.033 98 N CA -0.193 52.888 53.050 0.051 0.000 0.839 98 N CB 2.239 40.727 38.487 0.003 0.000 1.395 98 N HN 0.486 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.928 119.950 -0.036 0.000 2.286 99 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 99 F CA 0.000 57.977 58.000 -0.038 0.000 1.383 99 F CB 0.000 38.972 39.000 -0.047 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574