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 1bv9_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQVTLWQRPL VTIKIGGQLK EALLDTGADD TVLEEMSLPG RWKPKMIGGI DATA SEQUENCE GGFIKVRQYD QILIEICGHK AIGTVLVGPT PVNVIGRNLL TQIGCTLNF 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 0.000 177.315 177.300 0.025 0.000 1.155 1 P CA 0.000 63.122 63.100 0.036 0.000 0.800 1 P CB 0.000 31.721 31.700 0.034 0.000 0.726 2 Q N 0.764 120.582 119.800 0.030 0.000 2.256 2 Q HA 0.581 4.921 4.340 0.000 0.000 0.257 2 Q C -1.140 174.882 176.000 0.036 0.000 0.936 2 Q CA -0.641 55.180 55.803 0.031 0.000 0.903 2 Q CB 1.502 30.262 28.738 0.037 0.000 1.263 2 Q HN 0.291 nan 8.270 nan 0.000 0.440 3 V N 3.020 122.953 119.914 0.033 0.000 2.459 3 V HA 0.424 4.544 4.120 0.000 0.000 0.295 3 V C 0.275 176.401 176.094 0.054 0.000 1.029 3 V CA -0.819 61.505 62.300 0.041 0.000 0.874 3 V CB 1.296 33.131 31.823 0.021 0.000 0.985 3 V HN 0.986 nan 8.190 nan 0.000 0.438 4 T N 1.724 116.336 114.554 0.096 0.000 2.881 4 T HA 0.631 4.981 4.350 0.000 0.000 0.278 4 T C 0.346 175.076 174.700 0.050 0.000 0.982 4 T CA -0.628 61.542 62.100 0.116 0.000 0.989 4 T CB 1.206 70.259 68.868 0.307 0.000 1.058 4 T HN 0.398 nan 8.240 nan 0.000 0.529 5 L N -0.060 121.091 121.223 -0.120 0.000 2.872 5 L HA 0.311 4.651 4.340 0.000 0.000 0.245 5 L C 0.896 177.600 176.870 -0.276 0.000 1.211 5 L CA -0.511 54.217 54.840 -0.187 0.000 1.013 5 L CB -0.312 41.608 42.059 -0.232 0.000 1.326 5 L HN 0.756 nan 8.230 nan 0.000 0.525 6 W N 0.662 121.958 121.300 -0.006 0.000 2.525 6 W HA -0.041 4.619 4.660 -0.001 0.000 0.259 6 W C 0.812 177.326 176.519 -0.008 0.000 1.253 6 W CA 0.032 57.373 57.345 -0.007 0.000 1.262 6 W CB -0.111 29.346 29.460 -0.004 0.000 1.122 6 W HN 0.215 nan 8.180 nan 0.000 0.607 7 Q N -0.944 118.951 119.800 0.159 0.000 2.484 7 Q HA 0.414 4.754 4.340 0.000 0.000 0.285 7 Q C -0.270 175.752 176.000 0.037 0.000 1.097 7 Q CA -1.092 54.770 55.803 0.099 0.000 0.802 7 Q CB 1.221 30.017 28.738 0.095 0.000 1.444 7 Q HN -0.144 nan 8.270 nan 0.000 0.429 8 R N 2.120 122.633 120.500 0.021 0.000 2.522 8 R HA 0.104 4.444 4.340 0.000 0.000 0.284 8 R C -1.937 174.366 176.300 0.004 0.000 1.032 8 R CA -1.051 55.050 56.100 0.001 0.000 1.049 8 R CB 0.010 30.308 30.300 -0.002 0.000 0.956 8 R HN 0.400 nan 8.270 nan 0.000 0.422 9 P HA 0.080 nan 4.420 nan 0.000 0.247 9 P C -0.930 176.365 177.300 -0.008 0.000 1.756 9 P CA -0.195 62.902 63.100 -0.005 0.000 1.117 9 P CB 0.288 31.979 31.700 -0.016 0.000 1.869 10 L N 3.638 124.860 121.223 -0.002 0.000 2.307 10 L HA 0.440 4.780 4.340 0.000 0.000 0.282 10 L C 0.199 177.067 176.870 -0.004 0.000 1.051 10 L CA -0.408 54.429 54.840 -0.005 0.000 0.804 10 L CB 1.880 43.939 42.059 -0.000 0.000 1.197 10 L HN 0.059 nan 8.230 nan 0.000 0.431 11 V N 2.234 122.143 119.914 -0.009 0.000 2.914 11 V HA 0.523 4.643 4.120 0.000 0.000 0.314 11 V C -0.294 175.797 176.094 -0.004 0.000 1.084 11 V CA -0.526 61.770 62.300 -0.007 0.000 0.963 11 V CB 2.764 34.577 31.823 -0.017 0.000 1.025 11 V HN 0.826 nan 8.190 nan 0.000 0.432 12 T N 6.623 121.178 114.554 0.002 0.000 2.851 12 T HA 0.493 4.843 4.350 0.000 0.000 0.298 12 T C -0.120 174.582 174.700 0.004 0.000 0.977 12 T CA 0.232 62.334 62.100 0.003 0.000 1.126 12 T CB 0.073 68.945 68.868 0.007 0.000 0.916 12 T HN 0.632 nan 8.240 nan 0.000 0.529 13 I N -0.224 120.345 120.570 -0.002 0.000 2.846 13 I HA 0.785 4.955 4.170 0.000 0.000 0.307 13 I C -0.623 175.492 176.117 -0.004 0.000 1.053 13 I CA -1.236 60.063 61.300 -0.001 0.000 1.050 13 I CB 2.089 40.084 38.000 -0.009 0.000 1.239 13 I HN 0.214 nan 8.210 nan 0.000 0.439 14 K N 5.019 125.418 120.400 -0.002 0.000 2.413 14 K HA 0.619 4.939 4.320 0.000 0.000 0.257 14 K C -1.766 174.825 176.600 -0.014 0.000 0.946 14 K CA -0.558 55.724 56.287 -0.008 0.000 0.823 14 K CB 1.552 34.051 32.500 -0.001 0.000 1.109 14 K HN 0.739 nan 8.250 nan 0.000 0.427 15 I N 0.237 120.791 120.570 -0.026 0.000 2.534 15 I HA 0.363 4.533 4.170 0.000 0.000 0.288 15 I C 0.788 176.875 176.117 -0.049 0.000 1.077 15 I CA -0.626 60.651 61.300 -0.039 0.000 1.051 15 I CB 1.866 39.833 38.000 -0.055 0.000 1.234 15 I HN 0.672 nan 8.210 nan 0.000 0.425 16 G N 3.555 112.325 108.800 -0.049 0.000 2.225 16 G HA2 0.091 4.051 3.960 0.000 0.000 0.267 16 G HA3 0.091 4.051 3.960 0.000 0.000 0.267 16 G C 1.048 175.926 174.900 -0.036 0.000 1.024 16 G CA 0.529 45.597 45.100 -0.053 0.000 0.784 16 G HN 2.220 nan 8.290 nan 0.000 0.507 17 G N -1.889 106.896 108.800 -0.026 0.000 2.225 17 G HA2 -0.220 3.740 3.960 0.000 0.000 0.267 17 G HA3 -0.220 3.740 3.960 0.000 0.000 0.267 17 G C 0.141 175.029 174.900 -0.020 0.000 1.024 17 G CA 1.326 46.415 45.100 -0.018 0.000 0.784 17 G HN 1.161 nan 8.290 nan 0.000 0.507 18 Q N -1.524 118.260 119.800 -0.025 0.000 2.387 18 Q HA 0.750 5.090 4.340 0.000 0.000 0.273 18 Q C -0.733 175.254 176.000 -0.021 0.000 1.089 18 Q CA -1.104 54.684 55.803 -0.024 0.000 0.824 18 Q CB 1.884 30.603 28.738 -0.032 0.000 1.367 18 Q HN 0.130 nan 8.270 nan 0.000 0.443 19 L N 2.089 123.302 121.223 -0.017 0.000 2.307 19 L HA 0.517 4.857 4.340 0.000 0.000 0.284 19 L C -0.709 176.152 176.870 -0.015 0.000 1.023 19 L CA -0.177 54.655 54.840 -0.013 0.000 0.810 19 L CB 1.285 43.339 42.059 -0.008 0.000 1.231 19 L HN 0.428 nan 8.230 nan 0.000 0.423 20 K N 1.482 121.873 120.400 -0.015 0.000 2.480 20 K HA 0.612 4.932 4.320 0.000 0.000 0.258 20 K C -1.110 175.483 176.600 -0.012 0.000 0.990 20 K CA -0.744 55.533 56.287 -0.016 0.000 0.857 20 K CB 1.855 34.342 32.500 -0.022 0.000 1.384 20 K HN 0.434 nan 8.250 nan 0.000 0.446 21 E N 0.560 120.753 120.200 -0.012 0.000 2.202 21 E HA 0.770 5.120 4.350 0.000 0.000 0.272 21 E C -1.093 175.498 176.600 -0.014 0.000 0.951 21 E CA -1.182 55.211 56.400 -0.010 0.000 0.813 21 E CB 1.993 31.688 29.700 -0.008 0.000 1.151 21 E HN 0.540 nan 8.360 nan 0.000 0.398 22 A N 2.538 125.350 122.820 -0.014 0.000 2.556 22 A HA 0.578 4.899 4.320 0.000 0.000 0.294 22 A C -1.292 176.281 177.584 -0.018 0.000 1.091 22 A CA -0.694 51.332 52.037 -0.018 0.000 0.704 22 A CB 1.105 20.093 19.000 -0.020 0.000 1.300 22 A HN 0.540 nan 8.150 nan 0.000 0.406 23 L N 1.279 122.490 121.223 -0.021 0.000 2.312 23 L HA 0.396 4.736 4.340 0.000 0.000 0.281 23 L C -0.646 176.208 176.870 -0.026 0.000 1.070 23 L CA -0.582 54.245 54.840 -0.022 0.000 0.805 23 L CB 1.270 43.315 42.059 -0.025 0.000 1.174 23 L HN 0.613 nan 8.230 nan 0.000 0.434 24 L N 3.565 124.772 121.223 -0.027 0.000 2.325 24 L HA 0.208 4.548 4.340 0.000 0.000 0.284 24 L C -0.377 176.474 176.870 -0.032 0.000 1.089 24 L CA 0.043 54.864 54.840 -0.031 0.000 0.836 24 L CB 0.312 42.351 42.059 -0.033 0.000 1.184 24 L HN 0.490 nan 8.230 nan 0.000 0.444 25 D N 1.946 122.327 120.400 -0.031 0.000 2.454 25 D HA 0.106 4.746 4.640 0.000 0.000 0.247 25 D C 1.191 177.472 176.300 -0.031 0.000 1.129 25 D CA -0.371 53.609 54.000 -0.033 0.000 0.877 25 D CB 1.526 42.306 40.800 -0.033 0.000 1.082 25 D HN 0.593 nan 8.370 nan 0.000 0.537 26 T N -0.151 114.383 114.554 -0.032 0.000 2.929 26 T HA -0.025 4.325 4.350 0.000 0.000 0.271 26 T C 1.694 176.377 174.700 -0.029 0.000 1.085 26 T CA 0.857 62.941 62.100 -0.028 0.000 1.125 26 T CB 0.003 68.855 68.868 -0.026 0.000 0.874 26 T HN 0.308 nan 8.240 nan 0.000 0.494 27 G N 0.635 109.413 108.800 -0.037 0.000 2.985 27 G HA2 0.499 4.459 3.960 0.000 0.000 0.209 27 G HA3 0.499 4.459 3.960 0.000 0.000 0.209 27 G C 0.413 175.291 174.900 -0.036 0.000 1.165 27 G CA 0.019 45.096 45.100 -0.038 0.000 0.776 27 G HN 0.827 nan 8.290 nan 0.000 0.541 28 A N 0.452 123.252 122.820 -0.033 0.000 2.260 28 A HA 0.525 4.845 4.320 0.000 0.000 0.314 28 A C 0.686 178.256 177.584 -0.023 0.000 1.257 28 A CA -0.521 51.496 52.037 -0.033 0.000 0.871 28 A CB 0.828 19.809 19.000 -0.032 0.000 1.166 28 A HN 0.075 nan 8.150 nan 0.000 0.522 29 D N 1.005 121.392 120.400 -0.021 0.000 2.183 29 D HA -0.032 4.608 4.640 0.000 0.000 0.203 29 D C -0.229 176.068 176.300 -0.005 0.000 0.969 29 D CA 1.383 55.377 54.000 -0.011 0.000 0.842 29 D CB 0.305 41.101 40.800 -0.006 0.000 0.957 29 D HN 0.551 nan 8.370 nan 0.000 0.484 30 D N -0.291 120.105 120.400 -0.007 0.000 2.350 30 D HA 0.250 4.890 4.640 0.000 0.000 0.238 30 D C -0.332 175.966 176.300 -0.003 0.000 0.989 30 D CA -0.311 53.690 54.000 0.001 0.000 0.921 30 D CB 1.800 42.605 40.800 0.008 0.000 1.297 30 D HN -0.279 nan 8.370 nan 0.000 0.490 31 T N 0.464 115.021 114.554 0.004 0.000 2.832 31 T HA 0.425 4.775 4.350 0.000 0.000 0.296 31 T C -0.288 174.413 174.700 0.002 0.000 0.968 31 T CA -0.317 61.783 62.100 -0.001 0.000 1.107 31 T CB 0.938 69.807 68.868 0.003 0.000 0.916 31 T HN 0.114 nan 8.240 nan 0.000 0.517 32 V N 5.093 125.003 119.914 -0.008 0.000 2.808 32 V HA 0.704 4.824 4.120 0.000 0.000 0.308 32 V C -1.874 174.210 176.094 -0.017 0.000 1.099 32 V CA -0.816 61.479 62.300 -0.008 0.000 0.920 32 V CB 1.821 33.636 31.823 -0.013 0.000 1.014 32 V HN 0.617 nan 8.190 nan 0.000 0.425 33 L N 4.069 125.280 121.223 -0.020 0.000 2.354 33 L HA 0.675 5.016 4.340 0.000 0.000 0.264 33 L C 0.160 177.009 176.870 -0.035 0.000 1.008 33 L CA -0.328 54.494 54.840 -0.030 0.000 0.819 33 L CB 1.743 43.779 42.059 -0.040 0.000 1.339 33 L HN 0.663 nan 8.230 nan 0.000 0.420 34 E N 0.777 120.955 120.200 -0.036 0.000 2.408 34 E HA -0.003 4.347 4.350 0.000 0.000 0.259 34 E C -0.543 176.028 176.600 -0.048 0.000 1.110 34 E CA -0.346 56.031 56.400 -0.038 0.000 0.929 34 E CB 0.794 30.474 29.700 -0.033 0.000 0.971 34 E HN 0.498 nan 8.360 nan 0.000 0.438 35 E N 2.290 122.459 120.200 -0.051 0.000 2.765 35 E HA -0.051 4.299 4.350 0.000 0.000 0.256 35 E C -0.303 176.261 176.600 -0.059 0.000 0.935 35 E CA 0.904 57.267 56.400 -0.061 0.000 0.954 35 E CB -0.221 29.445 29.700 -0.056 0.000 0.908 35 E HN 0.442 nan 8.360 nan 0.000 0.500 36 M N 0.846 120.402 119.600 -0.073 0.000 3.084 36 M HA 0.413 4.893 4.480 0.000 0.000 0.273 36 M C -1.155 175.094 176.300 -0.086 0.000 1.242 36 M CA -0.966 54.291 55.300 -0.071 0.000 0.819 36 M CB 1.334 33.889 32.600 -0.074 0.000 1.625 36 M HN 0.082 nan 8.290 nan 0.000 0.493 37 S N 1.936 117.590 115.700 -0.076 0.000 2.399 37 S HA 0.695 5.165 4.470 0.000 0.000 0.301 37 S C -0.632 173.902 174.600 -0.111 0.000 1.093 37 S CA -0.701 57.460 58.200 -0.065 0.000 1.077 37 S CB -0.166 63.015 63.200 -0.033 0.000 0.980 37 S HN 0.462 nan 8.310 nan 0.000 0.494 38 L N 4.482 125.602 121.223 -0.171 0.000 2.334 38 L HA 0.584 4.924 4.340 0.000 0.000 0.273 38 L C -1.977 174.864 176.870 -0.048 0.000 1.013 38 L CA -2.294 52.385 54.840 -0.268 0.000 0.816 38 L CB 1.653 43.231 42.059 -0.801 0.000 1.278 38 L HN 0.377 nan 8.230 nan 0.000 0.431 39 P HA 0.437 nan 4.420 nan 0.000 0.278 39 P C -0.014 177.444 177.300 0.265 0.000 1.238 39 P CA 0.209 63.381 63.100 0.119 0.000 0.794 39 P CB 1.532 33.271 31.700 0.064 0.000 0.955 40 G N 0.943 109.915 108.800 0.288 0.000 2.428 40 G HA2 -0.118 3.842 3.960 0.000 0.000 0.202 40 G HA3 -0.118 3.842 3.960 0.000 0.000 0.202 40 G C -0.992 174.093 174.900 0.308 0.000 1.247 40 G CA -0.618 44.647 45.100 0.274 0.000 1.020 40 G HN 0.844 nan 8.290 nan 0.000 0.529 41 R N 0.704 121.310 120.500 0.177 0.000 2.308 41 R HA 0.541 4.881 4.340 0.000 0.000 0.305 41 R C 0.174 176.392 176.300 -0.137 0.000 1.053 41 R CA -0.432 55.656 56.100 -0.019 0.000 0.957 41 R CB 0.363 30.648 30.300 -0.025 0.000 1.022 41 R HN 0.891 nan 8.270 nan 0.000 0.461 42 W N 3.002 124.052 121.300 -0.416 0.000 2.992 42 W HA 0.542 5.203 4.660 0.001 0.000 0.342 42 W C -1.580 174.754 176.519 -0.308 0.000 1.176 42 W CA -1.200 55.759 57.345 -0.644 0.000 1.118 42 W CB 0.743 29.548 29.460 -1.091 0.000 1.457 42 W HN 0.361 nan 8.180 nan 0.000 0.573 43 K N 1.028 121.505 120.400 0.128 0.000 2.375 43 K HA 0.475 4.795 4.320 0.000 0.000 0.249 43 K C -2.650 174.173 176.600 0.372 0.000 0.942 43 K CA -1.835 54.493 56.287 0.069 0.000 0.806 43 K CB 2.334 34.840 32.500 0.010 0.000 1.227 43 K HN -0.076 nan 8.250 nan 0.000 0.430 44 P HA 0.040 nan 4.420 nan 0.000 0.270 44 P C -1.182 176.215 177.300 0.160 0.000 1.223 44 P CA -0.167 63.112 63.100 0.298 0.000 0.785 44 P CB 0.532 32.351 31.700 0.199 0.000 0.923 45 K N 1.165 121.644 120.400 0.130 0.000 2.610 45 K HA 0.547 4.867 4.320 0.000 0.000 0.278 45 K C -1.803 174.858 176.600 0.100 0.000 0.964 45 K CA -0.647 55.699 56.287 0.098 0.000 0.859 45 K CB 1.376 33.929 32.500 0.089 0.000 1.434 45 K HN 0.352 nan 8.250 nan 0.000 0.410 46 M N 4.742 124.411 119.600 0.115 0.000 2.321 46 M HA 0.492 4.972 4.480 0.000 0.000 0.315 46 M C -0.736 175.681 176.300 0.196 0.000 1.052 46 M CA -0.887 54.511 55.300 0.164 0.000 0.936 46 M CB 1.543 34.257 32.600 0.190 0.000 1.639 46 M HN 0.610 nan 8.290 nan 0.000 0.433 47 I N -0.034 120.624 120.570 0.146 0.000 2.910 47 I HA 1.017 5.187 4.170 0.000 0.000 0.310 47 I C -0.158 175.825 176.117 -0.224 0.000 1.043 47 I CA -0.826 60.491 61.300 0.028 0.000 1.053 47 I CB 2.060 40.045 38.000 -0.026 0.000 1.242 47 I HN 0.624 nan 8.210 nan 0.000 0.452 48 G N 0.749 109.243 108.800 -0.511 0.000 2.420 48 G HA2 0.736 4.696 3.960 0.000 0.000 0.331 48 G HA3 0.736 4.696 3.960 0.000 0.000 0.331 48 G C -0.694 173.895 174.900 -0.518 0.000 1.168 48 G CA -0.541 43.904 45.100 -1.091 0.000 0.936 48 G HN 1.104 nan 8.290 nan 0.000 0.479 49 G N -0.556 107.967 108.800 -0.462 0.000 2.975 49 G HA2 0.550 4.510 3.960 0.000 0.000 0.291 49 G HA3 0.550 4.510 3.960 0.000 0.000 0.291 49 G C -1.206 173.581 174.900 -0.187 0.000 1.334 49 G CA -0.857 44.100 45.100 -0.239 0.000 0.843 49 G HN 0.671 nan 8.290 nan 0.000 0.548 50 I N 0.510 121.011 120.570 -0.115 0.000 2.396 50 I HA 0.470 4.640 4.170 0.000 0.000 0.292 50 I C 1.319 177.400 176.117 -0.060 0.000 0.999 50 I CA 1.575 62.829 61.300 -0.077 0.000 1.310 50 I CB 1.587 39.552 38.000 -0.058 0.000 1.404 50 I HN 1.097 nan 8.210 nan 0.000 0.496 51 G N 3.782 112.560 108.800 -0.035 0.000 2.659 51 G HA2 -0.082 3.878 3.960 0.000 0.000 0.212 51 G HA3 -0.082 3.878 3.960 0.000 0.000 0.212 51 G C 0.364 175.265 174.900 0.002 0.000 1.226 51 G CA -0.059 45.031 45.100 -0.017 0.000 0.739 51 G HN 1.361 nan 8.290 nan 0.000 0.528 52 G N -1.072 107.708 108.800 -0.033 0.000 2.512 52 G HA2 0.535 4.495 3.960 0.000 0.000 0.181 52 G HA3 0.535 4.495 3.960 0.000 0.000 0.181 52 G C -1.517 173.327 174.900 -0.094 0.000 1.173 52 G CA -0.044 45.082 45.100 0.042 0.000 0.988 52 G HN 0.867 nan 8.290 nan 0.000 0.485 53 F N 0.942 120.891 119.950 -0.001 0.000 2.522 53 F HA 0.805 5.332 4.527 -0.001 0.000 0.324 53 F C 0.620 176.420 175.800 0.000 0.000 1.077 53 F CA -0.674 57.327 58.000 0.001 0.000 0.944 53 F CB 2.050 41.051 39.000 0.003 0.000 1.175 53 F HN 0.555 nan 8.300 nan 0.000 0.468 54 I N -0.154 120.488 120.570 0.120 0.000 2.828 54 I HA 0.552 4.722 4.170 0.000 0.000 0.302 54 I C -1.006 175.171 176.117 0.099 0.000 1.101 54 I CA -1.154 60.199 61.300 0.087 0.000 1.031 54 I CB 1.944 39.958 38.000 0.023 0.000 1.231 54 I HN 0.239 nan 8.210 nan 0.000 0.427 55 K N 3.392 123.836 120.400 0.075 0.000 2.234 55 K HA 0.641 4.961 4.320 0.000 0.000 0.282 55 K C -1.203 175.415 176.600 0.031 0.000 1.039 55 K CA -0.277 56.049 56.287 0.066 0.000 0.928 55 K CB 1.606 34.139 32.500 0.055 0.000 1.039 55 K HN 0.637 nan 8.250 nan 0.000 0.470 56 V N 3.875 123.811 119.914 0.035 0.000 3.181 56 V HA 0.491 4.611 4.120 0.000 0.000 0.308 56 V C -1.011 175.078 176.094 -0.008 0.000 1.214 56 V CA -1.000 61.299 62.300 -0.002 0.000 1.053 56 V CB 2.472 34.307 31.823 0.020 0.000 1.069 56 V HN 0.746 nan 8.190 nan 0.000 0.441 57 R N 2.073 122.534 120.500 -0.066 0.000 2.393 57 R HA 0.472 4.813 4.340 0.000 0.000 0.315 57 R C -0.837 175.503 176.300 0.066 0.000 0.952 57 R CA -0.520 55.543 56.100 -0.061 0.000 0.842 57 R CB 1.783 31.777 30.300 -0.509 0.000 1.163 57 R HN 0.677 nan 8.270 nan 0.000 0.450 58 Q N 3.292 123.157 119.800 0.109 0.000 2.294 58 Q HA 0.185 4.525 4.340 0.000 0.000 0.257 58 Q C -1.388 174.648 176.000 0.060 0.000 0.955 58 Q CA -0.223 55.648 55.803 0.114 0.000 0.936 58 Q CB 0.635 29.429 28.738 0.094 0.000 1.188 58 Q HN 0.513 nan 8.270 nan 0.000 0.420 59 Y N 2.372 122.741 120.300 0.116 0.000 2.364 59 Y HA 0.312 4.862 4.550 -0.000 0.000 0.340 59 Y C -0.604 175.340 175.900 0.073 0.000 0.975 59 Y CA -0.853 57.315 58.100 0.114 0.000 1.089 59 Y CB 1.811 40.324 38.460 0.088 0.000 1.192 59 Y HN 0.630 nan 8.280 nan 0.000 0.454 60 D N 2.862 123.398 120.400 0.228 0.000 2.185 60 D HA 0.263 4.903 4.640 0.000 0.000 0.247 60 D C -0.652 175.723 176.300 0.125 0.000 1.027 60 D CA -0.160 53.922 54.000 0.137 0.000 0.861 60 D CB 1.141 41.993 40.800 0.087 0.000 1.202 60 D HN 0.381 nan 8.370 nan 0.000 0.453 61 Q N 0.503 120.357 119.800 0.089 0.000 2.460 61 Q HA -0.160 4.180 4.340 0.000 0.000 0.311 61 Q C -0.565 175.475 176.000 0.066 0.000 1.396 61 Q CA 0.585 56.428 55.803 0.067 0.000 0.838 61 Q CB -1.467 27.304 28.738 0.056 0.000 1.140 61 Q HN 0.479 nan 8.270 nan 0.000 0.415 62 I N 1.080 121.688 120.570 0.063 0.000 2.428 62 I HA 0.225 4.395 4.170 0.000 0.000 0.289 62 I C 0.981 177.109 176.117 0.018 0.000 1.019 62 I CA -0.748 60.571 61.300 0.031 0.000 1.351 62 I CB 1.085 39.091 38.000 0.011 0.000 1.412 62 I HN 0.254 nan 8.210 nan 0.000 0.513 63 L N 7.987 129.216 121.223 0.010 0.000 2.305 63 L HA 0.487 4.827 4.340 0.000 0.000 0.281 63 L C -0.753 176.117 176.870 -0.000 0.000 1.085 63 L CA -0.061 54.784 54.840 0.009 0.000 0.813 63 L CB 1.286 43.351 42.059 0.010 0.000 1.157 63 L HN 0.549 nan 8.230 nan 0.000 0.436 64 I N 4.155 124.729 120.570 0.006 0.000 2.545 64 I HA 0.340 4.511 4.170 0.000 0.000 0.292 64 I C -0.693 175.434 176.117 0.016 0.000 1.040 64 I CA -0.464 60.838 61.300 0.003 0.000 1.068 64 I CB 2.187 40.187 38.000 -0.000 0.000 1.251 64 I HN 0.680 nan 8.210 nan 0.000 0.424 65 E N 7.560 127.769 120.200 0.016 0.000 2.151 65 E HA 0.506 4.856 4.350 0.000 0.000 0.275 65 E C -1.140 175.481 176.600 0.035 0.000 0.936 65 E CA -0.471 55.950 56.400 0.034 0.000 0.777 65 E CB 2.204 31.921 29.700 0.029 0.000 1.108 65 E HN 0.435 nan 8.360 nan 0.000 0.401 66 I N 2.560 123.162 120.570 0.053 0.000 2.411 66 I HA 0.116 4.286 4.170 0.000 0.000 0.284 66 I C 0.072 176.219 176.117 0.050 0.000 1.012 66 I CA -0.768 60.547 61.300 0.025 0.000 1.119 66 I CB 1.525 39.519 38.000 -0.009 0.000 1.261 66 I HN 0.771 nan 8.210 nan 0.000 0.448 67 C N 5.664 124.992 119.300 0.047 0.000 4.165 67 C HA -0.214 4.246 4.460 0.000 0.000 0.299 67 C C 1.690 176.809 174.990 0.214 0.000 1.445 67 C CA 0.873 59.947 59.018 0.093 0.000 2.029 67 C CB -2.242 25.523 27.740 0.041 0.000 1.288 67 C HN 1.309 nan 8.230 nan 0.000 0.752 68 G N -0.747 108.136 108.800 0.139 0.000 2.234 68 G HA2 -0.261 3.699 3.960 0.000 0.000 0.260 68 G HA3 -0.261 3.699 3.960 0.000 0.000 0.260 68 G C -0.179 174.786 174.900 0.108 0.000 0.987 68 G CA 0.833 45.995 45.100 0.104 0.000 0.625 68 G HN 1.015 nan 8.290 nan 0.000 0.532 69 H N 1.077 120.147 119.070 0.001 0.000 2.562 69 H HA 0.642 5.198 4.556 0.000 0.000 0.352 69 H C 0.680 176.009 175.328 0.001 0.000 1.125 69 H CA 0.065 56.114 56.048 0.002 0.000 1.379 69 H CB 0.789 30.552 29.762 0.003 0.000 1.464 69 H HN 0.319 nan 8.280 nan 0.000 0.563 70 K N 1.197 121.662 120.400 0.108 0.000 2.118 70 K HA 0.812 5.132 4.320 0.000 0.000 0.254 70 K C -0.704 175.932 176.600 0.060 0.000 0.961 70 K CA -0.972 55.353 56.287 0.064 0.000 0.876 70 K CB 2.051 34.571 32.500 0.034 0.000 1.077 70 K HN 0.682 nan 8.250 nan 0.000 0.440 71 A N 2.084 124.929 122.820 0.042 0.000 2.587 71 A HA 0.689 5.009 4.320 0.000 0.000 0.293 71 A C -1.699 175.900 177.584 0.026 0.000 1.087 71 A CA -0.745 51.312 52.037 0.034 0.000 0.692 71 A CB 1.251 20.269 19.000 0.030 0.000 1.291 71 A HN 0.766 nan 8.150 nan 0.000 0.407 72 I N 0.739 121.324 120.570 0.026 0.000 2.499 72 I HA 0.761 4.931 4.170 0.000 0.000 0.288 72 I C -0.014 176.120 176.117 0.029 0.000 1.048 72 I CA 0.098 61.414 61.300 0.026 0.000 1.062 72 I CB 1.907 39.923 38.000 0.026 0.000 1.238 72 I HN 1.116 nan 8.210 nan 0.000 0.426 73 G N 3.680 112.500 108.800 0.033 0.000 2.600 73 G HA2 0.364 4.324 3.960 0.000 0.000 0.293 73 G HA3 0.364 4.324 3.960 0.000 0.000 0.293 73 G C -1.402 173.529 174.900 0.052 0.000 1.408 73 G CA -0.557 44.565 45.100 0.037 0.000 0.782 73 G HN 0.418 nan 8.290 nan 0.000 0.482 74 T N 0.497 115.085 114.554 0.056 0.000 2.832 74 T HA 0.494 4.844 4.350 0.000 0.000 0.296 74 T C 0.359 175.102 174.700 0.073 0.000 0.968 74 T CA 0.134 62.282 62.100 0.079 0.000 1.107 74 T CB 0.949 69.858 68.868 0.068 0.000 0.916 74 T HN 1.425 nan 8.240 nan 0.000 0.517 75 V N 2.442 122.416 119.914 0.100 0.000 2.823 75 V HA 0.801 4.921 4.120 0.000 0.000 0.312 75 V C -1.400 174.769 176.094 0.125 0.000 1.072 75 V CA -1.170 61.174 62.300 0.073 0.000 0.937 75 V CB 1.749 33.586 31.823 0.024 0.000 1.013 75 V HN 0.517 nan 8.190 nan 0.000 0.430 76 L N 5.366 126.639 121.223 0.083 0.000 2.313 76 L HA 0.772 5.112 4.340 0.000 0.000 0.283 76 L C 0.122 177.029 176.870 0.061 0.000 1.013 76 L CA -0.128 54.769 54.840 0.094 0.000 0.816 76 L CB 1.524 43.615 42.059 0.053 0.000 1.236 76 L HN 0.933 nan 8.230 nan 0.000 0.419 77 V N 1.618 121.578 119.914 0.076 0.000 2.975 77 V HA 1.115 5.236 4.120 0.000 0.000 0.318 77 V C 0.018 176.091 176.094 -0.035 0.000 1.077 77 V CA 0.367 62.667 62.300 0.002 0.000 1.000 77 V CB 1.484 33.289 31.823 -0.029 0.000 1.066 77 V HN 0.936 nan 8.190 nan 0.000 0.452 78 G N 2.618 111.389 108.800 -0.048 0.000 2.345 78 G HA2 0.320 4.280 3.960 0.000 0.000 0.285 78 G HA3 0.320 4.280 3.960 0.000 0.000 0.285 78 G C -3.221 171.654 174.900 -0.042 0.000 1.297 78 G CA -0.017 45.050 45.100 -0.055 0.000 0.875 78 G HN 0.737 nan 8.290 nan 0.000 0.506 79 P HA 0.242 nan 4.420 nan 0.000 0.225 79 P C 0.108 177.394 177.300 -0.024 0.000 1.813 79 P CA 0.351 63.435 63.100 -0.027 0.000 1.013 79 P CB 0.177 31.865 31.700 -0.020 0.000 1.961 80 T N 2.168 116.706 114.554 -0.027 0.000 2.922 80 T HA 0.350 4.701 4.350 0.000 0.000 0.285 80 T C -1.322 173.363 174.700 -0.025 0.000 1.005 80 T CA -2.067 60.016 62.100 -0.027 0.000 1.061 80 T CB 0.856 69.707 68.868 -0.029 0.000 1.007 80 T HN 0.086 nan 8.240 nan 0.000 0.502 81 P HA 0.223 nan 4.420 nan 0.000 0.245 81 P C 0.007 177.294 177.300 -0.021 0.000 1.203 81 P CA 0.185 63.272 63.100 -0.021 0.000 0.792 81 P CB 0.364 32.052 31.700 -0.020 0.000 0.997 82 V N 0.328 120.228 119.914 -0.024 0.000 3.049 82 V HA 0.421 4.541 4.120 0.000 0.000 0.309 82 V C -1.369 174.710 176.094 -0.025 0.000 1.148 82 V CA -1.081 61.206 62.300 -0.023 0.000 0.990 82 V CB 2.414 34.223 31.823 -0.022 0.000 1.039 82 V HN -0.151 nan 8.190 nan 0.000 0.430 83 N N 3.125 121.811 118.700 -0.023 0.000 2.472 83 N HA 0.506 5.246 4.740 0.000 0.000 0.277 83 N C -0.948 174.548 175.510 -0.024 0.000 1.081 83 N CA -0.080 52.955 53.050 -0.025 0.000 0.973 83 N CB 1.875 40.347 38.487 -0.024 0.000 1.105 83 N HN 0.441 nan 8.380 nan 0.000 0.470 84 V N 4.099 123.998 119.914 -0.024 0.000 2.444 84 V HA 0.373 4.493 4.120 0.000 0.000 0.294 84 V C 0.181 176.262 176.094 -0.022 0.000 1.022 84 V CA -0.894 61.391 62.300 -0.025 0.000 0.850 84 V CB 1.719 33.525 31.823 -0.028 0.000 0.992 84 V HN 0.472 nan 8.190 nan 0.000 0.426 85 I N 2.618 123.175 120.570 -0.023 0.000 2.359 85 I HA 0.871 5.041 4.170 0.000 0.000 0.294 85 I C 0.285 176.389 176.117 -0.021 0.000 0.987 85 I CA 0.013 61.300 61.300 -0.020 0.000 1.225 85 I CB 1.336 39.323 38.000 -0.021 0.000 1.366 85 I HN 0.600 nan 8.210 nan 0.000 0.466 86 G N 5.503 114.293 108.800 -0.016 0.000 2.820 86 G HA2 0.428 4.388 3.960 0.000 0.000 0.291 86 G HA3 0.428 4.388 3.960 0.000 0.000 0.291 86 G C 0.450 175.343 174.900 -0.012 0.000 1.323 86 G CA -0.892 44.198 45.100 -0.016 0.000 1.055 86 G HN 0.712 nan 8.290 nan 0.000 0.520 87 R N 0.101 120.595 120.500 -0.011 0.000 2.170 87 R HA -0.142 4.198 4.340 0.000 0.000 0.242 87 R C 2.262 178.561 176.300 -0.001 0.000 1.145 87 R CA 1.547 57.643 56.100 -0.007 0.000 0.984 87 R CB -0.069 30.228 30.300 -0.005 0.000 0.869 87 R HN 0.672 nan 8.270 nan 0.000 0.455 88 N N 0.451 119.153 118.700 0.002 0.000 2.381 88 N HA -0.152 4.588 4.740 0.000 0.000 0.182 88 N C 1.245 176.760 175.510 0.007 0.000 1.025 88 N CA 1.163 54.218 53.050 0.008 0.000 0.888 88 N CB 0.059 38.554 38.487 0.013 0.000 0.965 88 N HN 0.168 nan 8.380 nan 0.000 0.438 89 L N 0.439 121.663 121.223 0.002 0.000 2.500 89 L HA 0.328 4.668 4.340 0.000 0.000 0.219 89 L C 2.358 179.223 176.870 -0.008 0.000 1.057 89 L CA 0.290 55.130 54.840 0.000 0.000 0.854 89 L CB -0.735 41.323 42.059 -0.002 0.000 1.078 89 L HN 0.013 nan 8.230 nan 0.000 0.480 90 L N -0.291 120.924 121.223 -0.014 0.000 2.079 90 L HA -0.236 4.104 4.340 0.000 0.000 0.210 90 L C 2.384 179.244 176.870 -0.016 0.000 1.081 90 L CA 1.904 56.731 54.840 -0.022 0.000 0.752 90 L CB -0.983 41.063 42.059 -0.022 0.000 0.896 90 L HN 0.417 nan 8.230 nan 0.000 0.433 91 T N -3.888 110.663 114.554 -0.005 0.000 2.915 91 T HA -0.191 4.159 4.350 0.000 0.000 0.269 91 T C 1.746 176.449 174.700 0.006 0.000 1.071 91 T CA 0.810 62.911 62.100 0.001 0.000 1.132 91 T CB -0.167 68.704 68.868 0.006 0.000 0.878 91 T HN 0.381 nan 8.240 nan 0.000 0.479 92 Q N -0.172 119.633 119.800 0.008 0.000 2.245 92 Q HA 0.164 4.504 4.340 0.000 0.000 0.201 92 Q C 1.705 177.720 176.000 0.026 0.000 0.955 92 Q CA 0.620 56.434 55.803 0.019 0.000 0.870 92 Q CB -0.138 28.612 28.738 0.021 0.000 0.945 92 Q HN 0.430 nan 8.270 nan 0.000 0.461 93 I N -0.538 120.033 120.570 0.003 0.000 3.428 93 I HA 0.021 4.191 4.170 0.000 0.000 0.286 93 I C 1.036 177.141 176.117 -0.019 0.000 1.287 93 I CA 0.760 62.048 61.300 -0.019 0.000 1.396 93 I CB 0.011 37.950 38.000 -0.102 0.000 1.062 93 I HN 0.289 nan 8.210 nan 0.000 0.471 94 G N 0.260 109.059 108.800 -0.002 0.000 2.171 94 G HA2 -0.272 3.688 3.960 0.000 0.000 0.238 94 G HA3 -0.272 3.688 3.960 0.000 0.000 0.238 94 G C 0.442 175.335 174.900 -0.011 0.000 1.039 94 G CA 0.130 45.234 45.100 0.007 0.000 0.759 94 G HN 0.428 nan 8.290 nan 0.000 0.501 95 C N 0.712 119.996 119.300 -0.026 0.000 2.452 95 C HA 0.836 5.296 4.460 0.000 0.000 0.379 95 C C 0.920 175.904 174.990 -0.010 0.000 1.275 95 C CA 0.735 59.735 59.018 -0.031 0.000 2.056 95 C CB 0.809 28.521 27.740 -0.046 0.000 2.506 95 C HN 0.569 nan 8.230 nan 0.000 0.560 96 T N 5.295 119.847 114.554 -0.003 0.000 2.906 96 T HA 0.545 4.895 4.350 0.000 0.000 0.295 96 T C -1.060 173.653 174.700 0.022 0.000 1.061 96 T CA -0.349 61.757 62.100 0.010 0.000 1.000 96 T CB 1.065 69.939 68.868 0.010 0.000 1.103 96 T HN 0.641 nan 8.240 nan 0.000 0.486 97 L N 3.145 124.394 121.223 0.042 0.000 2.309 97 L HA 0.583 4.923 4.340 0.000 0.000 0.282 97 L C -0.315 176.618 176.870 0.105 0.000 1.036 97 L CA -0.713 54.172 54.840 0.075 0.000 0.806 97 L CB 1.516 43.638 42.059 0.106 0.000 1.220 97 L HN 0.604 nan 8.230 nan 0.000 0.429 98 N N 2.210 120.981 118.700 0.118 0.000 2.296 98 N HA 0.686 5.426 4.740 0.000 0.000 0.294 98 N C -1.216 174.433 175.510 0.231 0.000 1.033 98 N CA -0.401 52.713 53.050 0.106 0.000 0.839 98 N CB 1.924 40.437 38.487 0.043 0.000 1.395 98 N HN 0.349 nan 8.380 nan 0.000 0.479 99 F N 0.000 119.943 119.950 -0.012 0.000 2.286 99 F HA 0.000 4.528 4.527 0.001 0.000 0.279 99 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 99 F CB 0.000 38.988 39.000 -0.020 0.000 1.145 99 F HN 0.000 nan 8.300 nan 0.000 0.574