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 3h1u_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIFVKTLTG KTITLEVEPS DTIENVKAKI QDKEGIPPDQ QRLIFAGKQL DATA SEQUENCE EDGRTLSDYN IQKESTLHLV LRLRG 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 0.000 1 M C 0.000 176.234 176.300 -0.109 0.000 0.000 1 M CA 0.000 55.253 55.300 -0.079 0.000 0.000 1 M CB 0.000 32.556 32.600 -0.073 0.000 0.000 2 Q N 4.745 124.453 119.800 -0.153 0.000 2.289 2 Q HA 0.759 5.093 4.340 -0.011 0.000 0.270 2 Q C -1.775 174.014 176.000 -0.352 0.000 1.038 2 Q CA -0.724 54.939 55.803 -0.234 0.000 0.812 2 Q CB 2.294 30.883 28.738 -0.248 0.000 1.300 2 Q HN 0.756 nan 8.270 nan 0.000 0.427 3 I N -1.333 119.017 120.570 -0.366 0.000 3.170 3 I HA 0.690 4.853 4.170 -0.011 0.000 0.312 3 I C -1.224 174.593 176.117 -0.500 0.000 1.085 3 I CA -1.161 59.904 61.300 -0.391 0.000 0.999 3 I CB 1.636 39.520 38.000 -0.194 0.000 1.233 3 I HN 0.387 nan 8.210 nan 0.000 0.467 4 F N 1.279 121.213 119.950 -0.026 0.000 2.508 4 F HA 0.676 5.201 4.527 -0.004 0.000 0.325 4 F C -0.266 175.521 175.800 -0.022 0.000 1.090 4 F CA -0.902 57.089 58.000 -0.015 0.000 0.945 4 F CB 2.114 41.112 39.000 -0.003 0.000 1.156 4 F HN 0.070 nan 8.300 nan 0.000 0.463 5 V N 2.673 122.696 119.914 0.181 0.000 2.448 5 V HA 0.425 4.539 4.120 -0.011 0.000 0.295 5 V C -0.387 175.781 176.094 0.123 0.000 1.025 5 V CA -1.008 61.355 62.300 0.105 0.000 0.859 5 V CB 1.625 33.484 31.823 0.060 0.000 0.988 5 V HN 0.486 nan 8.190 nan 0.000 0.431 6 K N 3.268 123.752 120.400 0.139 0.000 2.201 6 K HA 0.578 4.891 4.320 -0.011 0.000 0.278 6 K C 0.153 176.838 176.600 0.142 0.000 1.027 6 K CA -0.116 56.283 56.287 0.186 0.000 0.909 6 K CB 1.071 33.827 32.500 0.425 0.000 1.062 6 K HN 0.896 nan 8.250 nan 0.000 0.465 7 T N 1.804 116.413 114.554 0.090 0.000 2.902 7 T HA 0.221 4.564 4.350 -0.011 0.000 0.283 7 T C 1.099 175.818 174.700 0.032 0.000 1.009 7 T CA -0.964 61.169 62.100 0.055 0.000 1.051 7 T CB 1.280 70.172 68.868 0.041 0.000 0.999 7 T HN 0.337 nan 8.240 nan 0.000 0.474 8 L N 2.243 123.476 121.223 0.016 0.000 1.941 8 L HA -0.116 4.217 4.340 -0.011 0.000 0.224 8 L C 2.674 179.537 176.870 -0.010 0.000 1.081 8 L CA 2.327 57.164 54.840 -0.005 0.000 0.784 8 L CB -1.640 40.416 42.059 -0.005 0.000 0.894 8 L HN 0.969 nan 8.230 nan 0.000 0.436 9 T N -0.546 114.005 114.554 -0.004 0.000 2.570 9 T HA 0.120 4.464 4.350 -0.011 0.000 0.266 9 T C 0.769 175.466 174.700 -0.004 0.000 1.071 9 T CA 1.531 63.628 62.100 -0.005 0.000 1.172 9 T CB -0.720 68.147 68.868 -0.001 0.000 0.864 9 T HN 0.728 nan 8.240 nan 0.000 0.421 10 G N -0.650 108.153 108.800 0.003 0.000 2.316 10 G HA2 0.476 4.430 3.960 -0.011 0.000 0.296 10 G HA3 0.476 4.430 3.960 -0.011 0.000 0.296 10 G C -1.909 173.000 174.900 0.014 0.000 1.399 10 G CA -0.579 44.524 45.100 0.006 0.000 0.833 10 G HN 0.232 nan 8.290 nan 0.000 0.565 11 K N -1.640 118.768 120.400 0.014 0.000 10.544 11 K HA 0.046 4.359 4.320 -0.011 0.000 1.137 11 K C -0.884 175.735 176.600 0.032 0.000 2.183 11 K CA 0.272 56.570 56.287 0.019 0.000 0.920 11 K CB -1.023 31.491 32.500 0.023 0.000 1.450 11 K HN 1.075 nan 8.250 nan 0.000 0.436 12 T N 3.928 118.503 114.554 0.035 0.000 2.947 12 T HA 0.547 4.890 4.350 -0.011 0.000 0.337 12 T C 0.485 175.253 174.700 0.113 0.000 1.139 12 T CA -0.553 61.585 62.100 0.063 0.000 0.992 12 T CB -0.107 68.767 68.868 0.009 0.000 1.043 12 T HN 0.301 nan 8.240 nan 0.000 0.498 13 I N 2.850 123.489 120.570 0.115 0.000 2.496 13 I HA 0.191 4.354 4.170 -0.011 0.000 0.285 13 I C 0.719 176.923 176.117 0.144 0.000 1.080 13 I CA -0.124 61.237 61.300 0.102 0.000 1.404 13 I CB 0.758 38.799 38.000 0.068 0.000 1.403 13 I HN 0.374 nan 8.210 nan 0.000 0.539 14 T N 7.643 122.260 114.554 0.105 0.000 2.771 14 T HA 0.543 4.886 4.350 -0.011 0.000 0.281 14 T C -0.191 174.488 174.700 -0.035 0.000 0.982 14 T CA -0.460 61.664 62.100 0.039 0.000 0.978 14 T CB 0.816 69.709 68.868 0.041 0.000 0.930 14 T HN 0.287 nan 8.240 nan 0.000 0.447 15 L N 2.951 124.119 121.223 -0.092 0.000 2.329 15 L HA 0.554 4.887 4.340 -0.011 0.000 0.279 15 L C 0.071 176.873 176.870 -0.113 0.000 1.014 15 L CA -1.038 53.753 54.840 -0.082 0.000 0.814 15 L CB 1.843 43.861 42.059 -0.068 0.000 1.257 15 L HN 0.509 nan 8.230 nan 0.000 0.424 16 E N 3.342 123.493 120.200 -0.082 0.000 2.146 16 E HA 0.515 4.859 4.350 -0.011 0.000 0.282 16 E C -1.015 175.543 176.600 -0.071 0.000 0.989 16 E CA -0.477 55.874 56.400 -0.081 0.000 0.799 16 E CB 1.300 30.965 29.700 -0.058 0.000 1.088 16 E HN 0.348 nan 8.360 nan 0.000 0.397 17 V N 0.552 120.419 119.914 -0.078 0.000 3.165 17 V HA 0.688 4.802 4.120 -0.011 0.000 0.309 17 V C -0.564 175.494 176.094 -0.059 0.000 1.267 17 V CA -1.059 61.202 62.300 -0.066 0.000 1.067 17 V CB 1.769 33.546 31.823 -0.077 0.000 1.082 17 V HN 0.649 nan 8.190 nan 0.000 0.451 18 E N 1.504 121.674 120.200 -0.049 0.000 2.222 18 E HA 0.513 4.857 4.350 -0.011 0.000 0.267 18 E C -2.060 174.513 176.600 -0.045 0.000 0.963 18 E CA -1.845 54.530 56.400 -0.042 0.000 0.837 18 E CB 2.297 31.978 29.700 -0.032 0.000 1.183 18 E HN 0.634 nan 8.360 nan 0.000 0.403 19 P HA -0.090 nan 4.420 nan 0.000 0.219 19 P C 0.496 177.777 177.300 -0.032 0.000 1.150 19 P CA 1.034 64.110 63.100 -0.041 0.000 0.814 19 P CB 0.342 32.022 31.700 -0.034 0.000 0.787 20 S N -0.347 115.338 115.700 -0.025 0.000 2.710 20 S HA 0.052 4.515 4.470 -0.011 0.000 0.224 20 S C 0.586 175.177 174.600 -0.015 0.000 0.948 20 S CA -0.145 58.044 58.200 -0.018 0.000 0.949 20 S CB -0.865 62.325 63.200 -0.016 0.000 0.778 20 S HN 0.131 nan 8.310 nan 0.000 0.498 21 D N 3.558 123.946 120.400 -0.021 0.000 2.425 21 D HA 0.064 4.697 4.640 -0.011 0.000 0.247 21 D C 0.626 176.922 176.300 -0.008 0.000 1.147 21 D CA 0.454 54.442 54.000 -0.019 0.000 0.879 21 D CB 1.058 41.839 40.800 -0.032 0.000 1.179 21 D HN 0.299 nan 8.370 nan 0.000 0.456 22 T N 0.520 115.074 114.554 -0.001 0.000 2.868 22 T HA 0.147 4.491 4.350 -0.011 0.000 0.292 22 T C 1.935 176.642 174.700 0.012 0.000 1.028 22 T CA -0.915 61.194 62.100 0.015 0.000 1.059 22 T CB 0.933 69.810 68.868 0.015 0.000 0.991 22 T HN 0.186 nan 8.240 nan 0.000 0.531 23 I N 0.880 121.468 120.570 0.031 0.000 2.454 23 I HA -0.106 4.058 4.170 -0.011 0.000 0.254 23 I C 2.384 178.500 176.117 -0.001 0.000 1.156 23 I CA 1.322 62.627 61.300 0.007 0.000 1.433 23 I CB -1.330 36.681 38.000 0.018 0.000 1.082 23 I HN 0.807 nan 8.210 nan 0.000 0.432 24 E N 0.550 120.756 120.200 0.009 0.000 2.106 24 E HA -0.204 4.140 4.350 -0.011 0.000 0.192 24 E C 1.833 178.432 176.600 -0.003 0.000 0.984 24 E CA 0.950 57.352 56.400 0.004 0.000 0.806 24 E CB -0.085 29.620 29.700 0.008 0.000 0.750 24 E HN 0.445 nan 8.360 nan 0.000 0.458 25 N N 0.334 119.031 118.700 -0.005 0.000 2.120 25 N HA -0.125 4.609 4.740 -0.011 0.000 0.188 25 N C 1.832 177.332 175.510 -0.016 0.000 1.024 25 N CA 0.800 53.844 53.050 -0.010 0.000 0.852 25 N CB -0.271 38.209 38.487 -0.012 0.000 1.003 25 N HN -0.019 nan 8.380 nan 0.000 0.424 26 V N 1.381 121.281 119.914 -0.022 0.000 2.295 26 V HA -0.204 3.909 4.120 -0.011 0.000 0.246 26 V C 2.100 178.181 176.094 -0.021 0.000 1.049 26 V CA 1.456 63.738 62.300 -0.030 0.000 1.024 26 V CB -0.390 31.407 31.823 -0.044 0.000 0.648 26 V HN 0.324 nan 8.190 nan 0.000 0.447 27 K N 0.321 120.711 120.400 -0.016 0.000 2.103 27 K HA -0.176 4.138 4.320 -0.011 0.000 0.207 27 K C 2.241 178.837 176.600 -0.006 0.000 1.048 27 K CA 1.544 57.825 56.287 -0.009 0.000 0.930 27 K CB -0.398 32.098 32.500 -0.006 0.000 0.716 27 K HN 0.503 nan 8.250 nan 0.000 0.444 28 A N 1.574 124.389 122.820 -0.007 0.000 1.968 28 A HA -0.150 4.163 4.320 -0.011 0.000 0.217 28 A C 1.843 179.422 177.584 -0.007 0.000 1.169 28 A CA 1.288 53.322 52.037 -0.006 0.000 0.638 28 A CB -0.145 18.851 19.000 -0.006 0.000 0.812 28 A HN 0.189 nan 8.150 nan 0.000 0.446 29 K N -0.309 120.084 120.400 -0.011 0.000 2.062 29 K HA 0.068 4.381 4.320 -0.011 0.000 0.205 29 K C 1.708 178.303 176.600 -0.008 0.000 1.051 29 K CA 1.285 57.564 56.287 -0.013 0.000 0.941 29 K CB -0.273 32.215 32.500 -0.020 0.000 0.719 29 K HN 0.484 nan 8.250 nan 0.000 0.440 30 I N 1.252 121.818 120.570 -0.006 0.000 2.226 30 I HA -0.319 3.845 4.170 -0.011 0.000 0.245 30 I C 2.750 178.869 176.117 0.002 0.000 1.100 30 I CA 1.263 62.563 61.300 -0.000 0.000 1.374 30 I CB -0.258 37.743 38.000 0.002 0.000 1.057 30 I HN 0.305 nan 8.210 nan 0.000 0.413 31 Q N 0.836 120.637 119.800 0.001 0.000 2.152 31 Q HA -0.275 4.058 4.340 -0.011 0.000 0.206 31 Q C 1.663 177.664 176.000 0.002 0.000 0.985 31 Q CA 2.050 57.854 55.803 0.002 0.000 0.863 31 Q CB 0.055 28.793 28.738 0.001 0.000 0.904 31 Q HN 0.471 nan 8.270 nan 0.000 0.422 32 D N -0.003 120.397 120.400 -0.000 0.000 2.097 32 D HA -0.116 4.517 4.640 -0.011 0.000 0.197 32 D C 1.636 177.937 176.300 0.002 0.000 0.984 32 D CA 1.211 55.211 54.000 -0.000 0.000 0.826 32 D CB -0.003 40.796 40.800 -0.002 0.000 0.973 32 D HN 0.256 nan 8.370 nan 0.000 0.460 33 K N 0.064 120.466 120.400 0.003 0.000 2.167 33 K HA -0.006 4.307 4.320 -0.011 0.000 0.203 33 K C 1.152 177.757 176.600 0.009 0.000 1.052 33 K CA 0.728 57.019 56.287 0.006 0.000 0.956 33 K CB 0.359 32.864 32.500 0.008 0.000 0.735 33 K HN 0.014 nan 8.250 nan 0.000 0.451 34 E N -0.678 119.527 120.200 0.009 0.000 2.583 34 E HA 0.087 4.431 4.350 -0.011 0.000 0.213 34 E C 0.566 177.171 176.600 0.008 0.000 0.989 34 E CA 0.142 56.548 56.400 0.010 0.000 0.991 34 E CB 1.176 30.884 29.700 0.013 0.000 1.040 34 E HN 0.372 nan 8.360 nan 0.000 0.481 35 G N 2.326 111.130 108.800 0.006 0.000 2.337 35 G HA2 -0.302 3.651 3.960 -0.011 0.000 0.290 35 G HA3 -0.302 3.651 3.960 -0.011 0.000 0.290 35 G C 0.343 175.246 174.900 0.005 0.000 1.003 35 G CA 0.559 45.662 45.100 0.005 0.000 0.825 35 G HN 0.300 nan 8.290 nan 0.000 0.509 36 I N 0.902 121.476 120.570 0.006 0.000 2.315 36 I HA 0.260 4.424 4.170 -0.011 0.000 0.291 36 I C -1.961 174.159 176.117 0.005 0.000 1.006 36 I CA -2.541 58.763 61.300 0.006 0.000 1.265 36 I CB 1.655 39.660 38.000 0.008 0.000 1.387 36 I HN -0.160 nan 8.210 nan 0.000 0.475 37 P HA 0.057 nan 4.420 nan 0.000 0.265 37 P C -2.129 175.173 177.300 0.004 0.000 1.193 37 P CA -0.863 62.239 63.100 0.004 0.000 0.765 37 P CB 0.168 31.870 31.700 0.004 0.000 0.823 38 P HA -0.133 nan 4.420 nan 0.000 0.225 38 P C 0.608 177.911 177.300 0.005 0.000 1.148 38 P CA 1.305 64.407 63.100 0.004 0.000 0.779 38 P CB 0.009 31.711 31.700 0.003 0.000 0.780 39 D N -0.547 119.856 120.400 0.005 0.000 2.183 39 D HA -0.106 4.528 4.640 -0.011 0.000 0.203 39 D C 1.432 177.736 176.300 0.007 0.000 0.969 39 D CA 1.059 55.063 54.000 0.006 0.000 0.842 39 D CB -0.269 40.535 40.800 0.006 0.000 0.957 39 D HN 0.369 nan 8.370 nan 0.000 0.484 40 Q N 0.163 119.967 119.800 0.006 0.000 2.246 40 Q HA 0.121 4.454 4.340 -0.011 0.000 0.202 40 Q C 0.161 176.166 176.000 0.008 0.000 0.883 40 Q CA 0.049 55.856 55.803 0.007 0.000 0.952 40 Q CB 0.601 29.342 28.738 0.006 0.000 1.078 40 Q HN 0.297 nan 8.270 nan 0.000 0.493 41 Q N 1.090 120.895 119.800 0.008 0.000 2.245 41 Q HA 0.481 4.814 4.340 -0.011 0.000 0.256 41 Q C -0.631 175.374 176.000 0.008 0.000 0.942 41 Q CA -0.402 55.406 55.803 0.008 0.000 0.896 41 Q CB 1.904 30.646 28.738 0.006 0.000 1.272 41 Q HN 0.015 nan 8.270 nan 0.000 0.442 42 R N 2.914 123.421 120.500 0.011 0.000 2.518 42 R HA 0.380 4.713 4.340 -0.011 0.000 0.296 42 R C -1.740 174.570 176.300 0.015 0.000 1.080 42 R CA -0.328 55.779 56.100 0.011 0.000 0.922 42 R CB 0.764 31.073 30.300 0.015 0.000 1.184 42 R HN 0.583 nan 8.270 nan 0.000 0.445 43 L N 5.541 126.764 121.223 -0.000 0.000 2.295 43 L HA 0.513 4.847 4.340 -0.011 0.000 0.285 43 L C -0.322 176.549 176.870 0.002 0.000 1.035 43 L CA -0.972 53.867 54.840 -0.001 0.000 0.806 43 L CB 1.574 43.611 42.059 -0.037 0.000 1.214 43 L HN 0.484 nan 8.230 nan 0.000 0.426 44 I N 3.714 124.316 120.570 0.053 0.000 2.406 44 I HA 0.315 4.478 4.170 -0.011 0.000 0.290 44 I C -0.708 175.471 176.117 0.103 0.000 0.999 44 I CA -0.404 60.943 61.300 0.078 0.000 1.124 44 I CB 1.506 39.591 38.000 0.141 0.000 1.289 44 I HN 0.352 nan 8.210 nan 0.000 0.441 45 F N 6.223 126.116 119.950 -0.095 0.000 2.496 45 F HA 0.669 5.195 4.527 -0.000 0.000 0.341 45 F C 0.649 176.425 175.800 -0.040 0.000 1.134 45 F CA -0.953 56.984 58.000 -0.105 0.000 0.968 45 F CB 1.259 40.176 39.000 -0.138 0.000 1.205 45 F HN 0.729 nan 8.300 nan 0.000 0.436 46 A N 4.190 126.689 122.820 -0.536 0.000 2.667 46 A HA 0.161 4.475 4.320 -0.011 0.000 0.298 46 A C 1.739 179.204 177.584 -0.198 0.000 1.483 46 A CA 1.389 53.144 52.037 -0.472 0.000 0.738 46 A CB -2.044 16.480 19.000 -0.794 0.000 1.067 46 A HN 2.664 nan 8.150 nan 0.000 0.451 47 G N -1.183 107.584 108.800 -0.055 0.000 2.435 47 G HA2 -0.377 3.576 3.960 -0.011 0.000 0.245 47 G HA3 -0.377 3.576 3.960 -0.011 0.000 0.245 47 G C 0.421 175.323 174.900 0.003 0.000 1.073 47 G CA 1.619 46.715 45.100 -0.007 0.000 0.638 47 G HN 1.605 nan 8.290 nan 0.000 0.521 48 K N 1.091 121.485 120.400 -0.011 0.000 2.126 48 K HA 0.479 4.792 4.320 -0.011 0.000 0.257 48 K C 0.199 176.811 176.600 0.020 0.000 1.007 48 K CA -0.374 55.928 56.287 0.025 0.000 0.928 48 K CB 0.547 33.087 32.500 0.066 0.000 1.013 48 K HN 0.339 nan 8.250 nan 0.000 0.473 49 Q N 3.808 123.620 119.800 0.020 0.000 2.271 49 Q HA 0.274 4.608 4.340 -0.011 0.000 0.258 49 Q C -0.909 175.058 176.000 -0.054 0.000 0.936 49 Q CA -0.656 55.144 55.803 -0.005 0.000 0.909 49 Q CB 0.942 29.690 28.738 0.016 0.000 1.253 49 Q HN 0.530 nan 8.270 nan 0.000 0.440 50 L N 2.754 123.882 121.223 -0.158 0.000 2.439 50 L HA 0.388 4.721 4.340 -0.011 0.000 0.261 50 L C -0.117 176.718 176.870 -0.057 0.000 1.153 50 L CA -0.376 54.270 54.840 -0.323 0.000 0.808 50 L CB 0.868 42.634 42.059 -0.487 0.000 1.126 50 L HN 0.651 nan 8.230 nan 0.000 0.460 51 E N 0.414 120.670 120.200 0.093 0.000 2.199 51 E HA 0.138 4.482 4.350 -0.011 0.000 0.265 51 E C -0.557 176.113 176.600 0.117 0.000 0.882 51 E CA -0.746 55.729 56.400 0.124 0.000 0.759 51 E CB 1.884 31.684 29.700 0.166 0.000 1.148 51 E HN 0.478 nan 8.360 nan 0.000 0.412 52 D N 2.862 123.300 120.400 0.063 0.000 2.585 52 D HA -0.264 4.370 4.640 -0.011 0.000 0.190 52 D C 1.824 178.158 176.300 0.056 0.000 1.057 52 D CA 2.247 56.276 54.000 0.047 0.000 0.900 52 D CB -0.233 40.586 40.800 0.032 0.000 0.900 52 D HN 0.743 nan 8.370 nan 0.000 0.463 53 G N -0.057 108.781 108.800 0.062 0.000 2.394 53 G HA2 -0.156 3.797 3.960 -0.011 0.000 0.215 53 G HA3 -0.156 3.797 3.960 -0.011 0.000 0.215 53 G C 0.731 175.664 174.900 0.055 0.000 1.165 53 G CA 0.061 45.190 45.100 0.048 0.000 0.784 53 G HN 0.223 nan 8.290 nan 0.000 0.535 54 R N 0.711 121.268 120.500 0.095 0.000 2.641 54 R HA 0.398 4.731 4.340 -0.011 0.000 0.269 54 R C 0.434 176.810 176.300 0.126 0.000 1.074 54 R CA 0.262 56.410 56.100 0.081 0.000 1.133 54 R CB 0.457 30.771 30.300 0.023 0.000 1.029 54 R HN 0.291 nan 8.270 nan 0.000 0.488 55 T N -1.507 113.086 114.554 0.066 0.000 2.927 55 T HA 0.240 4.583 4.350 -0.011 0.000 0.281 55 T C 1.613 176.373 174.700 0.100 0.000 0.998 55 T CA -0.936 61.201 62.100 0.062 0.000 1.019 55 T CB 0.787 69.663 68.868 0.013 0.000 1.061 55 T HN 0.471 nan 8.240 nan 0.000 0.518 56 L N 1.102 122.351 121.223 0.043 0.000 2.089 56 L HA -0.167 4.166 4.340 -0.011 0.000 0.213 56 L C 3.053 179.924 176.870 0.002 0.000 1.079 56 L CA 1.892 56.732 54.840 -0.000 0.000 0.758 56 L CB -0.833 41.183 42.059 -0.071 0.000 0.891 56 L HN 0.942 nan 8.230 nan 0.000 0.433 57 S N -1.700 113.997 115.700 -0.005 0.000 2.436 57 S HA -0.123 4.340 4.470 -0.011 0.000 0.228 57 S C 1.473 176.064 174.600 -0.015 0.000 1.014 57 S CA 0.789 58.981 58.200 -0.013 0.000 0.950 57 S CB -0.277 62.912 63.200 -0.019 0.000 0.784 57 S HN 0.341 nan 8.310 nan 0.000 0.504 58 D N 1.084 121.461 120.400 -0.039 0.000 2.144 58 D HA -0.057 4.576 4.640 -0.011 0.000 0.199 58 D C 0.851 177.032 176.300 -0.197 0.000 0.984 58 D CA 1.136 55.049 54.000 -0.145 0.000 0.834 58 D CB -0.394 40.263 40.800 -0.238 0.000 0.955 58 D HN 0.570 nan 8.370 nan 0.000 0.465 59 Y N -0.091 120.206 120.300 -0.005 0.000 2.461 59 Y HA 0.088 4.627 4.550 -0.019 0.000 0.277 59 Y C 0.489 176.426 175.900 0.061 0.000 1.182 59 Y CA -0.221 57.905 58.100 0.043 0.000 1.276 59 Y CB -0.415 38.059 38.460 0.022 0.000 1.087 59 Y HN -0.142 nan 8.280 nan 0.000 0.519 60 N N 0.932 119.698 118.700 0.109 0.000 2.725 60 N HA -0.227 4.506 4.740 -0.011 0.000 0.251 60 N C -1.133 174.408 175.510 0.052 0.000 1.031 60 N CA 0.300 53.403 53.050 0.088 0.000 0.720 60 N CB -1.249 37.316 38.487 0.130 0.000 0.930 60 N HN 0.355 nan 8.380 nan 0.000 0.543 61 I N 1.238 121.735 120.570 -0.122 0.000 2.304 61 I HA 0.152 4.316 4.170 -0.011 0.000 0.291 61 I C 0.968 176.984 176.117 -0.168 0.000 1.018 61 I CA -0.498 60.588 61.300 -0.357 0.000 1.260 61 I CB 1.119 38.723 38.000 -0.659 0.000 1.390 61 I HN 0.268 nan 8.210 nan 0.000 0.475 62 Q N 5.469 125.216 119.800 -0.088 0.000 2.547 62 Q HA 0.396 4.729 4.340 -0.011 0.000 0.181 62 Q C -0.248 175.713 176.000 -0.065 0.000 1.005 62 Q CA -1.036 54.737 55.803 -0.049 0.000 1.005 62 Q CB 0.766 29.505 28.738 0.001 0.000 1.574 62 Q HN 0.495 nan 8.270 nan 0.000 0.499 63 K N 0.114 120.485 120.400 -0.049 0.000 2.138 63 K HA 0.140 4.453 4.320 -0.011 0.000 0.251 63 K C -0.613 175.964 176.600 -0.037 0.000 1.015 63 K CA -0.294 55.948 56.287 -0.074 0.000 0.917 63 K CB 0.538 32.998 32.500 -0.066 0.000 1.021 63 K HN 0.594 nan 8.250 nan 0.000 0.485 64 E N -0.838 119.303 120.200 -0.099 0.000 2.722 64 E HA -0.181 4.163 4.350 -0.011 0.000 0.265 64 E C -1.041 175.699 176.600 0.233 0.000 1.081 64 E CA 0.658 57.098 56.400 0.066 0.000 0.781 64 E CB -1.334 28.464 29.700 0.164 0.000 1.372 64 E HN 0.615 nan 8.360 nan 0.000 0.423 65 S N 0.236 116.007 115.700 0.119 0.000 2.565 65 S HA 0.470 4.934 4.470 -0.011 0.000 0.290 65 S C 0.107 174.841 174.600 0.225 0.000 1.150 65 S CA -0.714 57.598 58.200 0.187 0.000 1.058 65 S CB 1.970 65.218 63.200 0.081 0.000 1.032 65 S HN 0.107 nan 8.310 nan 0.000 0.510 66 T N 3.152 117.847 114.554 0.235 0.000 2.771 66 T HA 0.524 4.867 4.350 -0.011 0.000 0.281 66 T C -0.752 173.954 174.700 0.009 0.000 0.982 66 T CA -0.490 61.690 62.100 0.133 0.000 0.978 66 T CB 0.368 69.255 68.868 0.032 0.000 0.930 66 T HN 0.199 nan 8.240 nan 0.000 0.447 67 L N 4.025 125.234 121.223 -0.024 0.000 2.322 67 L HA 0.383 4.717 4.340 -0.011 0.000 0.281 67 L C 0.139 176.957 176.870 -0.086 0.000 1.014 67 L CA -0.657 54.156 54.840 -0.045 0.000 0.815 67 L CB 0.979 43.026 42.059 -0.020 0.000 1.247 67 L HN 0.593 nan 8.230 nan 0.000 0.421 68 H N 3.628 122.745 119.070 0.078 0.000 2.604 68 H HA 0.297 4.847 4.556 -0.009 0.000 0.306 68 H C -0.495 174.850 175.328 0.028 0.000 1.075 68 H CA -0.729 55.346 56.048 0.045 0.000 1.357 68 H CB 1.607 31.387 29.762 0.030 0.000 1.426 68 H HN 0.318 nan 8.280 nan 0.000 0.470 69 L N 5.034 126.345 121.223 0.147 0.000 2.290 69 L HA 0.256 4.590 4.340 -0.011 0.000 0.284 69 L C -0.721 176.186 176.870 0.062 0.000 1.078 69 L CA -0.261 54.626 54.840 0.080 0.000 0.815 69 L CB 0.674 42.768 42.059 0.059 0.000 1.162 69 L HN 0.308 nan 8.230 nan 0.000 0.435 70 V N 6.300 126.240 119.914 0.043 0.000 2.524 70 V HA 0.312 4.426 4.120 -0.011 0.000 0.297 70 V C -0.111 175.994 176.094 0.018 0.000 1.035 70 V CA -0.841 61.475 62.300 0.027 0.000 0.867 70 V CB 1.434 33.271 31.823 0.024 0.000 1.004 70 V HN 0.574 nan 8.190 nan 0.000 0.426 71 L N 4.388 125.619 121.223 0.014 0.000 2.506 71 L HA 0.291 4.624 4.340 -0.011 0.000 0.281 71 L C 0.756 177.631 176.870 0.009 0.000 1.228 71 L CA 0.889 55.735 54.840 0.011 0.000 0.850 71 L CB -0.079 41.985 42.059 0.008 0.000 1.110 71 L HN 0.590 nan 8.230 nan 0.000 0.496 72 R N 3.823 124.327 120.500 0.008 0.000 2.422 72 R HA 0.508 4.841 4.340 -0.011 0.000 0.307 72 R C -1.684 174.620 176.300 0.006 0.000 1.004 72 R CA -0.544 55.560 56.100 0.007 0.000 0.882 72 R CB 0.571 30.876 30.300 0.009 0.000 1.164 72 R HN 0.405 nan 8.270 nan 0.000 0.489 73 L N 3.593 124.819 121.223 0.005 0.000 2.257 73 L HA 0.724 5.057 4.340 -0.011 0.000 0.257 73 L C 0.085 176.958 176.870 0.004 0.000 1.033 73 L CA -0.921 53.922 54.840 0.004 0.000 0.835 73 L CB 1.560 43.621 42.059 0.004 0.000 1.398 73 L HN 0.710 nan 8.230 nan 0.000 0.429 74 R N -0.812 119.690 120.500 0.004 0.000 2.765 74 R HA 0.761 5.095 4.340 -0.011 0.000 0.277 74 R C -0.852 175.450 176.300 0.003 0.000 1.028 74 R CA -0.800 55.302 56.100 0.003 0.000 0.860 74 R CB 1.530 31.832 30.300 0.004 0.000 1.270 74 R HN 0.814 nan 8.270 nan 0.000 0.484 75 G N 0.000 108.802 108.800 0.003 0.000 5.446 75 G HA2 0.000 3.953 3.960 -0.011 0.000 0.244 75 G HA3 0.000 3.953 3.960 -0.011 0.000 0.244 75 G CA 0.000 45.101 45.100 0.002 0.000 0.502 75 G HN 0.000 nan 8.290 nan 0.000 0.925