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 2cz8_1_B DATA FIRST_RESID 3 DATA SEQUENCE KVYKKVELVG TSEEGLEAAI QAALARARKT LRHLDWFEVK EIRGTIGEAG DATA SEQUENCE VKEYQVVLEV GFRLEE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.510 176.600 -0.151 0.000 0.988 3 K CA 0.000 56.199 56.287 -0.147 0.000 0.838 3 K CB 0.000 32.393 32.500 -0.179 0.000 1.064 4 V N 2.422 122.162 119.914 -0.290 0.000 2.638 4 V HA 0.513 4.637 4.120 0.006 0.000 0.306 4 V C -1.413 174.478 176.094 -0.339 0.000 1.052 4 V CA -0.821 61.382 62.300 -0.162 0.000 0.885 4 V CB 1.258 33.035 31.823 -0.077 0.000 0.999 4 V HN 0.603 nan 8.190 nan 0.000 0.424 5 Y N 2.278 122.578 120.300 -0.001 0.000 2.567 5 Y HA 0.717 5.273 4.550 0.009 0.000 0.333 5 Y C 0.147 175.936 175.900 -0.186 0.000 1.106 5 Y CA -0.983 57.090 58.100 -0.045 0.000 1.157 5 Y CB 1.703 40.263 38.460 0.167 0.000 1.277 5 Y HN 0.508 nan 8.280 nan 0.000 0.490 6 K N 1.240 121.414 120.400 -0.377 0.000 2.375 6 K HA 0.574 4.897 4.320 0.006 0.000 0.249 6 K C -1.690 174.523 176.600 -0.644 0.000 0.942 6 K CA -0.884 55.087 56.287 -0.528 0.000 0.806 6 K CB 1.422 33.499 32.500 -0.704 0.000 1.227 6 K HN 0.666 nan 8.250 nan 0.000 0.430 7 K N 2.446 122.678 120.400 -0.280 0.000 2.376 7 K HA 0.352 4.676 4.320 0.006 0.000 0.257 7 K C -0.912 175.681 176.600 -0.012 0.000 0.939 7 K CA -0.953 55.234 56.287 -0.168 0.000 0.809 7 K CB 2.015 34.471 32.500 -0.072 0.000 1.121 7 K HN 0.442 nan 8.250 nan 0.000 0.425 8 V N -0.894 119.073 119.914 0.089 0.000 2.815 8 V HA 0.514 4.638 4.120 0.006 0.000 0.314 8 V C -0.547 175.579 176.094 0.055 0.000 1.064 8 V CA -0.893 61.473 62.300 0.111 0.000 0.952 8 V CB 1.815 33.748 31.823 0.184 0.000 1.020 8 V HN 0.832 nan 8.190 nan 0.000 0.439 9 E N 2.299 122.524 120.200 0.042 0.000 2.133 9 E HA 0.689 5.043 4.350 0.006 0.000 0.274 9 E C -1.437 175.175 176.600 0.019 0.000 0.930 9 E CA -0.593 55.825 56.400 0.029 0.000 0.770 9 E CB 1.461 31.178 29.700 0.029 0.000 1.104 9 E HN 0.782 nan 8.360 nan 0.000 0.403 10 L N 3.166 124.395 121.223 0.011 0.000 2.333 10 L HA 0.612 4.956 4.340 0.006 0.000 0.263 10 L C -0.963 175.906 176.870 -0.002 0.000 1.014 10 L CA -1.341 53.498 54.840 -0.002 0.000 0.820 10 L CB 2.264 44.311 42.059 -0.019 0.000 1.352 10 L HN 0.318 nan 8.230 nan 0.000 0.421 11 V N 0.798 120.709 119.914 -0.006 0.000 2.349 11 V HA 0.499 4.623 4.120 0.006 0.000 0.284 11 V C 0.394 176.482 176.094 -0.010 0.000 1.014 11 V CA -0.563 61.736 62.300 -0.002 0.000 0.826 11 V CB 1.302 33.129 31.823 0.006 0.000 1.009 11 V HN 0.856 nan 8.190 nan 0.000 0.431 12 G N 2.891 111.680 108.800 -0.019 0.000 2.420 12 G HA2 0.635 4.598 3.960 0.006 0.000 0.284 12 G HA3 0.635 4.598 3.960 0.006 0.000 0.284 12 G C -0.020 174.879 174.900 -0.001 0.000 1.177 12 G CA 0.009 45.094 45.100 -0.026 0.000 0.841 12 G HN 0.777 nan 8.290 nan 0.000 0.527 13 T N -2.016 112.540 114.554 0.004 0.000 2.906 13 T HA 0.765 5.119 4.350 0.006 0.000 0.295 13 T C -0.537 174.185 174.700 0.036 0.000 1.061 13 T CA -0.764 61.355 62.100 0.031 0.000 1.000 13 T CB 2.134 71.016 68.868 0.024 0.000 1.103 13 T HN 1.185 nan 8.240 nan 0.000 0.486 14 S N -0.010 115.737 115.700 0.079 0.000 2.558 14 S HA 0.305 4.778 4.470 0.006 0.000 0.277 14 S C -0.053 174.645 174.600 0.162 0.000 1.143 14 S CA -0.615 57.634 58.200 0.081 0.000 0.865 14 S CB 1.684 64.910 63.200 0.045 0.000 1.102 14 S HN 0.830 nan 8.310 nan 0.000 0.454 15 E N 1.552 121.824 120.200 0.119 0.000 2.435 15 E HA 0.005 4.359 4.350 0.006 0.000 0.195 15 E C 1.050 177.775 176.600 0.210 0.000 1.029 15 E CA 0.425 56.910 56.400 0.141 0.000 0.865 15 E CB 0.229 29.967 29.700 0.064 0.000 0.833 15 E HN 0.675 nan 8.360 nan 0.000 0.510 16 E N 0.327 120.611 120.200 0.140 0.000 2.033 16 E HA 0.072 4.426 4.350 0.006 0.000 0.189 16 E C 1.043 177.627 176.600 -0.026 0.000 0.979 16 E CA 0.666 57.107 56.400 0.069 0.000 0.802 16 E CB 0.312 30.017 29.700 0.009 0.000 0.763 16 E HN 0.146 nan 8.360 nan 0.000 0.449 17 G N -0.907 107.775 108.800 -0.195 0.000 2.321 17 G HA2 0.168 4.132 3.960 0.006 0.000 0.296 17 G HA3 0.168 4.132 3.960 0.006 0.000 0.296 17 G C -0.020 174.550 174.900 -0.551 0.000 1.287 17 G CA -0.800 43.894 45.100 -0.678 0.000 0.846 17 G HN 0.008 nan 8.290 nan 0.000 0.508 18 L N -0.064 120.839 121.223 -0.534 0.000 2.027 18 L HA 0.012 4.356 4.340 0.006 0.000 0.206 18 L C 2.782 179.564 176.870 -0.148 0.000 1.074 18 L CA 1.647 56.332 54.840 -0.258 0.000 0.745 18 L CB -0.387 41.564 42.059 -0.180 0.000 0.898 18 L HN 0.702 nan 8.230 nan 0.000 0.433 19 E N 0.280 120.399 120.200 -0.136 0.000 2.077 19 E HA -0.223 4.131 4.350 0.006 0.000 0.193 19 E C 2.308 178.848 176.600 -0.100 0.000 0.989 19 E CA 1.182 57.524 56.400 -0.097 0.000 0.800 19 E CB -0.168 29.489 29.700 -0.072 0.000 0.746 19 E HN 0.492 nan 8.360 nan 0.000 0.452 20 A N 1.361 124.122 122.820 -0.099 0.000 1.933 20 A HA -0.124 4.200 4.320 0.006 0.000 0.218 20 A C 2.365 179.909 177.584 -0.066 0.000 1.175 20 A CA 1.660 53.653 52.037 -0.073 0.000 0.628 20 A CB -0.577 18.390 19.000 -0.056 0.000 0.814 20 A HN 0.301 nan 8.150 nan 0.000 0.444 21 A N -0.063 122.719 122.820 -0.064 0.000 1.902 21 A HA -0.067 4.257 4.320 0.006 0.000 0.217 21 A C 2.119 179.656 177.584 -0.079 0.000 1.181 21 A CA 1.489 53.502 52.037 -0.039 0.000 0.623 21 A CB -0.575 18.426 19.000 0.001 0.000 0.818 21 A HN 0.494 nan 8.150 nan 0.000 0.443 22 I N -0.521 119.976 120.570 -0.120 0.000 2.226 22 I HA -0.271 3.902 4.170 0.006 0.000 0.245 22 I C 2.691 178.680 176.117 -0.213 0.000 1.100 22 I CA 1.168 62.342 61.300 -0.209 0.000 1.374 22 I CB -0.350 37.473 38.000 -0.296 0.000 1.057 22 I HN 0.349 nan 8.210 nan 0.000 0.413 23 Q N 0.573 120.277 119.800 -0.159 0.000 2.135 23 Q HA -0.193 4.151 4.340 0.006 0.000 0.204 23 Q C 2.446 178.386 176.000 -0.100 0.000 0.981 23 Q CA 1.825 57.552 55.803 -0.126 0.000 0.856 23 Q CB -0.427 28.259 28.738 -0.087 0.000 0.902 23 Q HN 0.587 nan 8.270 nan 0.000 0.425 24 A N 1.067 123.837 122.820 -0.083 0.000 1.902 24 A HA -0.095 4.229 4.320 0.006 0.000 0.217 24 A C 2.344 179.886 177.584 -0.071 0.000 1.181 24 A CA 1.918 53.918 52.037 -0.063 0.000 0.623 24 A CB -0.650 18.325 19.000 -0.043 0.000 0.818 24 A HN 0.375 nan 8.150 nan 0.000 0.443 25 A N -0.272 122.496 122.820 -0.087 0.000 1.898 25 A HA -0.003 4.320 4.320 0.006 0.000 0.216 25 A C 2.155 179.679 177.584 -0.100 0.000 1.181 25 A CA 1.443 53.428 52.037 -0.087 0.000 0.620 25 A CB -0.583 18.360 19.000 -0.094 0.000 0.819 25 A HN 0.472 nan 8.150 nan 0.000 0.442 26 L N -0.859 120.287 121.223 -0.129 0.000 2.093 26 L HA -0.159 4.185 4.340 0.006 0.000 0.208 26 L C 3.060 179.877 176.870 -0.088 0.000 1.085 26 L CA 0.951 55.721 54.840 -0.117 0.000 0.755 26 L CB -0.612 41.362 42.059 -0.143 0.000 0.904 26 L HN 0.436 nan 8.230 nan 0.000 0.435 27 A N 0.282 123.055 122.820 -0.079 0.000 1.933 27 A HA -0.237 4.087 4.320 0.006 0.000 0.218 27 A C 2.376 179.921 177.584 -0.066 0.000 1.175 27 A CA 1.763 53.761 52.037 -0.064 0.000 0.628 27 A CB -0.423 18.545 19.000 -0.055 0.000 0.814 27 A HN 0.273 nan 8.150 nan 0.000 0.444 28 R N 0.140 120.600 120.500 -0.067 0.000 2.090 28 R HA 0.094 4.438 4.340 0.006 0.000 0.228 28 R C 2.120 178.369 176.300 -0.085 0.000 1.110 28 R CA 1.695 57.755 56.100 -0.066 0.000 0.973 28 R CB -0.937 29.329 30.300 -0.057 0.000 0.869 28 R HN 0.364 nan 8.270 nan 0.000 0.440 29 A N 0.644 123.406 122.820 -0.097 0.000 1.908 29 A HA -0.184 4.140 4.320 0.006 0.000 0.218 29 A C 2.241 179.732 177.584 -0.156 0.000 1.181 29 A CA 1.674 53.631 52.037 -0.133 0.000 0.627 29 A CB -0.623 18.302 19.000 -0.126 0.000 0.818 29 A HN 0.397 nan 8.150 nan 0.000 0.445 30 R N -0.427 120.001 120.500 -0.119 0.000 2.159 30 R HA -0.138 4.206 4.340 0.006 0.000 0.237 30 R C 1.705 177.938 176.300 -0.111 0.000 1.131 30 R CA 1.301 57.333 56.100 -0.113 0.000 0.982 30 R CB -0.087 30.167 30.300 -0.077 0.000 0.868 30 R HN 0.325 nan 8.270 nan 0.000 0.453 31 K N -0.544 119.796 120.400 -0.099 0.000 2.103 31 K HA -0.105 4.218 4.320 0.006 0.000 0.207 31 K C 1.794 178.335 176.600 -0.099 0.000 1.048 31 K CA 2.039 58.275 56.287 -0.085 0.000 0.930 31 K CB -0.083 32.374 32.500 -0.071 0.000 0.716 31 K HN 0.428 nan 8.250 nan 0.000 0.444 32 T N -3.157 111.319 114.554 -0.129 0.000 3.016 32 T HA 0.290 4.644 4.350 0.006 0.000 0.271 32 T C 0.623 175.199 174.700 -0.208 0.000 0.968 32 T CA -0.391 61.625 62.100 -0.140 0.000 0.891 32 T CB 0.166 68.963 68.868 -0.118 0.000 1.149 32 T HN -0.107 nan 8.240 nan 0.000 0.524 33 L N 2.000 123.052 121.223 -0.285 0.000 2.322 33 L HA 0.648 4.992 4.340 0.006 0.000 0.281 33 L C 0.085 176.745 176.870 -0.351 0.000 1.014 33 L CA -1.165 53.401 54.840 -0.456 0.000 0.815 33 L CB 1.948 43.532 42.059 -0.792 0.000 1.247 33 L HN -0.016 nan 8.230 nan 0.000 0.421 34 R N 1.299 121.604 120.500 -0.326 0.000 2.674 34 R HA 0.435 4.779 4.340 0.006 0.000 0.266 34 R C -0.415 175.766 176.300 -0.199 0.000 1.016 34 R CA -0.993 54.894 56.100 -0.355 0.000 1.062 34 R CB 0.724 30.686 30.300 -0.563 0.000 1.142 34 R HN 0.611 nan 8.270 nan 0.000 0.517 35 H N -0.328 118.783 119.070 0.069 0.000 2.770 35 H HA -0.156 4.402 4.556 0.002 0.000 0.309 35 H C -0.502 174.954 175.328 0.213 0.000 1.206 35 H CA 0.263 56.396 56.048 0.142 0.000 1.147 35 H CB -1.913 27.947 29.762 0.163 0.000 1.422 35 H HN 0.424 nan 8.280 nan 0.000 0.420 36 L N 1.022 122.370 121.223 0.208 0.000 2.462 36 L HA -0.001 4.343 4.340 0.006 0.000 0.272 36 L C 1.265 178.283 176.870 0.248 0.000 1.166 36 L CA 0.535 55.494 54.840 0.199 0.000 0.880 36 L CB 0.481 42.588 42.059 0.079 0.000 1.142 36 L HN 0.167 nan 8.230 nan 0.000 0.473 37 D N 1.696 122.271 120.400 0.293 0.000 2.766 37 D HA 0.098 4.742 4.640 0.006 0.000 0.284 37 D C -0.221 176.329 176.300 0.417 0.000 1.050 37 D CA 0.526 54.750 54.000 0.374 0.000 0.945 37 D CB 0.611 41.740 40.800 0.547 0.000 1.272 37 D HN 0.560 nan 8.370 nan 0.000 0.482 38 W N 1.020 122.400 121.300 0.133 0.000 3.025 38 W HA 0.579 5.242 4.660 0.004 0.000 0.343 38 W C -1.857 174.763 176.519 0.170 0.000 1.246 38 W CA -1.383 56.003 57.345 0.068 0.000 1.178 38 W CB 0.410 29.827 29.460 -0.072 0.000 1.463 38 W HN -0.170 nan 8.180 nan 0.000 0.578 39 F N -0.192 119.788 119.950 0.050 0.000 2.626 39 F HA 0.842 5.372 4.527 0.005 0.000 0.311 39 F C -1.187 174.693 175.800 0.133 0.000 1.088 39 F CA -1.630 56.331 58.000 -0.066 0.000 0.949 39 F CB 2.107 41.088 39.000 -0.031 0.000 1.322 39 F HN 0.469 nan 8.300 nan 0.000 0.461 40 E N 1.455 121.799 120.200 0.241 0.000 2.263 40 E HA 0.478 4.832 4.350 0.006 0.000 0.268 40 E C -1.572 175.165 176.600 0.228 0.000 0.884 40 E CA -1.110 55.398 56.400 0.180 0.000 0.766 40 E CB 2.890 32.698 29.700 0.180 0.000 1.196 40 E HN 0.544 nan 8.360 nan 0.000 0.416 41 V N 4.500 124.545 119.914 0.219 0.000 2.455 41 V HA 0.034 4.158 4.120 0.006 0.000 0.273 41 V C 0.912 177.072 176.094 0.110 0.000 1.045 41 V CA 0.009 62.414 62.300 0.175 0.000 0.976 41 V CB 0.891 32.815 31.823 0.169 0.000 0.993 41 V HN 0.641 nan 8.190 nan 0.000 0.475 42 K N 3.060 123.514 120.400 0.090 0.000 2.244 42 K HA 0.280 4.603 4.320 0.006 0.000 0.200 42 K C 0.334 176.968 176.600 0.056 0.000 1.052 42 K CA 0.690 57.017 56.287 0.067 0.000 0.980 42 K CB 0.519 33.054 32.500 0.059 0.000 0.838 42 K HN 0.790 nan 8.250 nan 0.000 0.481 43 E N -0.122 120.112 120.200 0.056 0.000 2.392 43 E HA 0.452 4.806 4.350 0.006 0.000 0.279 43 E C -1.008 175.625 176.600 0.054 0.000 0.964 43 E CA -0.473 55.957 56.400 0.049 0.000 0.777 43 E CB 2.538 32.262 29.700 0.040 0.000 1.249 43 E HN -0.115 nan 8.360 nan 0.000 0.449 44 I N 2.403 123.006 120.570 0.056 0.000 2.447 44 I HA 0.500 4.674 4.170 0.006 0.000 0.287 44 I C -0.157 175.998 176.117 0.064 0.000 1.023 44 I CA -0.508 60.833 61.300 0.069 0.000 1.083 44 I CB 1.107 39.154 38.000 0.077 0.000 1.245 44 I HN 0.515 nan 8.210 nan 0.000 0.434 45 R N 4.348 124.887 120.500 0.065 0.000 2.909 45 R HA 0.958 5.301 4.340 0.006 0.000 0.262 45 R C -0.796 175.521 176.300 0.027 0.000 1.095 45 R CA -1.156 54.968 56.100 0.039 0.000 0.965 45 R CB 1.931 32.245 30.300 0.023 0.000 1.300 45 R HN 0.652 nan 8.270 nan 0.000 0.442 46 G N -0.257 108.534 108.800 -0.016 0.000 2.322 46 G HA2 0.375 4.339 3.960 0.006 0.000 0.295 46 G HA3 0.375 4.339 3.960 0.006 0.000 0.295 46 G C -1.288 173.566 174.900 -0.076 0.000 1.369 46 G CA -0.266 44.796 45.100 -0.062 0.000 0.821 46 G HN 0.813 nan 8.290 nan 0.000 0.536 47 T N -1.692 112.803 114.554 -0.098 0.000 2.944 47 T HA 0.798 5.152 4.350 0.006 0.000 0.284 47 T C -0.071 174.566 174.700 -0.105 0.000 1.010 47 T CA -0.682 61.370 62.100 -0.080 0.000 1.025 47 T CB 1.684 70.516 68.868 -0.060 0.000 1.079 47 T HN 0.582 nan 8.240 nan 0.000 0.516 48 I N 0.588 121.113 120.570 -0.075 0.000 2.509 48 I HA 0.675 4.849 4.170 0.006 0.000 0.293 48 I C 0.648 176.732 176.117 -0.055 0.000 1.020 48 I CA -0.914 60.342 61.300 -0.074 0.000 1.088 48 I CB 2.133 40.099 38.000 -0.056 0.000 1.267 48 I HN 0.967 nan 8.210 nan 0.000 0.430 49 G N 2.717 111.485 108.800 -0.054 0.000 3.042 49 G HA2 0.320 4.284 3.960 0.006 0.000 0.278 49 G HA3 0.320 4.284 3.960 0.006 0.000 0.278 49 G C 0.257 175.139 174.900 -0.030 0.000 1.371 49 G CA -0.215 44.862 45.100 -0.038 0.000 1.009 49 G HN 0.514 nan 8.290 nan 0.000 0.523 50 E N -0.215 119.972 120.200 -0.022 0.000 2.209 50 E HA -0.122 4.232 4.350 0.006 0.000 0.196 50 E C 2.053 178.643 176.600 -0.016 0.000 0.993 50 E CA 1.256 57.646 56.400 -0.017 0.000 0.819 50 E CB -0.108 29.584 29.700 -0.012 0.000 0.745 50 E HN 0.431 nan 8.360 nan 0.000 0.477 51 A N 0.066 122.875 122.820 -0.018 0.000 2.507 51 A HA 0.510 4.834 4.320 0.006 0.000 0.270 51 A C 1.055 178.627 177.584 -0.021 0.000 1.318 51 A CA 0.707 52.735 52.037 -0.014 0.000 0.924 51 A CB -0.139 18.856 19.000 -0.009 0.000 1.061 51 A HN 0.237 nan 8.150 nan 0.000 0.516 52 G N -0.997 107.784 108.800 -0.032 0.000 2.578 52 G HA2 -0.137 3.827 3.960 0.006 0.000 0.232 52 G HA3 -0.137 3.827 3.960 0.006 0.000 0.232 52 G C -0.047 174.801 174.900 -0.086 0.000 1.176 52 G CA -0.368 44.705 45.100 -0.046 0.000 0.968 52 G HN 0.845 nan 8.290 nan 0.000 0.583 53 V N 2.320 122.154 119.914 -0.133 0.000 2.540 53 V HA 0.328 4.452 4.120 0.006 0.000 0.297 53 V C 1.549 177.516 176.094 -0.211 0.000 1.024 53 V CA 1.766 63.903 62.300 -0.271 0.000 1.105 53 V CB 1.182 32.650 31.823 -0.591 0.000 0.938 53 V HN 0.991 nan 8.190 nan 0.000 0.482 54 K N 4.335 124.621 120.400 -0.190 0.000 2.102 54 K HA 0.148 4.471 4.320 0.006 0.000 0.206 54 K C 0.743 177.270 176.600 -0.121 0.000 1.031 54 K CA 0.895 57.114 56.287 -0.114 0.000 0.962 54 K CB 0.185 32.638 32.500 -0.079 0.000 0.811 54 K HN 0.742 nan 8.250 nan 0.000 0.453 55 E N -0.145 119.969 120.200 -0.143 0.000 2.224 55 E HA 0.186 4.539 4.350 0.006 0.000 0.265 55 E C -1.367 175.154 176.600 -0.132 0.000 0.878 55 E CA -0.730 55.619 56.400 -0.085 0.000 0.759 55 E CB 0.712 30.393 29.700 -0.032 0.000 1.164 55 E HN 0.124 nan 8.360 nan 0.000 0.414 56 Y N 2.348 122.644 120.300 -0.007 0.000 2.319 56 Y HA 0.188 4.742 4.550 0.006 0.000 0.328 56 Y C 0.203 176.098 175.900 -0.008 0.000 1.133 56 Y CA 0.056 58.152 58.100 -0.006 0.000 1.265 56 Y CB 1.295 39.751 38.460 -0.007 0.000 1.218 56 Y HN 0.389 nan 8.280 nan 0.000 0.508 57 Q N 2.563 122.446 119.800 0.139 0.000 2.309 57 Q HA 0.529 4.873 4.340 0.006 0.000 0.270 57 Q C -1.538 174.506 176.000 0.073 0.000 1.023 57 Q CA -0.791 55.057 55.803 0.076 0.000 0.758 57 Q CB 2.449 31.209 28.738 0.038 0.000 1.247 57 Q HN 0.389 nan 8.270 nan 0.000 0.455 58 V N 3.171 123.115 119.914 0.050 0.000 2.334 58 V HA 0.293 4.417 4.120 0.006 0.000 0.281 58 V C -0.138 175.972 176.094 0.026 0.000 1.016 58 V CA -0.775 61.548 62.300 0.039 0.000 0.832 58 V CB 1.591 33.425 31.823 0.018 0.000 0.999 58 V HN 0.532 nan 8.190 nan 0.000 0.439 59 V N 7.273 127.209 119.914 0.037 0.000 2.432 59 V HA 0.495 4.618 4.120 0.006 0.000 0.271 59 V C -0.138 175.985 176.094 0.048 0.000 1.046 59 V CA -0.256 62.064 62.300 0.034 0.000 0.945 59 V CB 0.901 32.745 31.823 0.036 0.000 0.992 59 V HN 0.745 nan 8.190 nan 0.000 0.471 60 L N 2.848 124.097 121.223 0.043 0.000 2.415 60 L HA 0.807 5.150 4.340 0.006 0.000 0.256 60 L C -0.604 176.301 176.870 0.058 0.000 1.010 60 L CA -0.907 53.977 54.840 0.074 0.000 0.826 60 L CB 1.712 43.825 42.059 0.090 0.000 1.405 60 L HN 0.301 nan 8.230 nan 0.000 0.410 61 E N 1.099 121.344 120.200 0.074 0.000 2.175 61 E HA 0.601 4.955 4.350 0.006 0.000 0.278 61 E C -1.149 175.433 176.600 -0.029 0.000 0.969 61 E CA -0.553 55.863 56.400 0.026 0.000 0.796 61 E CB 2.568 32.291 29.700 0.038 0.000 1.104 61 E HN 0.517 nan 8.360 nan 0.000 0.395 62 V N 1.944 121.813 119.914 -0.074 0.000 2.409 62 V HA 0.501 4.625 4.120 0.006 0.000 0.291 62 V C 0.443 176.363 176.094 -0.289 0.000 1.020 62 V CA -0.812 61.407 62.300 -0.135 0.000 0.848 62 V CB 1.800 33.619 31.823 -0.007 0.000 0.990 62 V HN 0.704 nan 8.190 nan 0.000 0.430 63 G N 4.389 112.667 108.800 -0.870 0.000 2.356 63 G HA2 0.760 4.723 3.960 0.006 0.000 0.322 63 G HA3 0.760 4.723 3.960 0.006 0.000 0.322 63 G C -1.059 173.584 174.900 -0.427 0.000 1.125 63 G CA -0.371 43.956 45.100 -1.287 0.000 0.885 63 G HN 0.704 nan 8.290 nan 0.000 0.467 64 F N -0.059 119.812 119.950 -0.133 0.000 2.613 64 F HA 0.713 5.242 4.527 0.004 0.000 0.310 64 F C -0.325 175.650 175.800 0.292 0.000 1.085 64 F CA -1.718 56.365 58.000 0.138 0.000 0.945 64 F CB 1.720 40.754 39.000 0.056 0.000 1.298 64 F HN 0.503 nan 8.300 nan 0.000 0.455 65 R N 2.685 123.439 120.500 0.423 0.000 2.340 65 R HA 0.544 4.888 4.340 0.006 0.000 0.300 65 R C -1.011 175.368 176.300 0.130 0.000 1.069 65 R CA -0.498 55.606 56.100 0.006 0.000 0.984 65 R CB 0.687 30.898 30.300 -0.147 0.000 1.003 65 R HN 0.875 nan 8.270 nan 0.000 0.459 66 L N 3.538 124.731 121.223 -0.050 0.000 2.395 66 L HA 0.195 4.538 4.340 0.006 0.000 0.269 66 L C 0.589 177.487 176.870 0.046 0.000 1.133 66 L CA -0.493 54.387 54.840 0.066 0.000 0.812 66 L CB 1.044 43.097 42.059 -0.011 0.000 1.125 66 L HN 0.554 nan 8.230 nan 0.000 0.452 67 E N 2.079 122.349 120.200 0.117 0.000 2.383 67 E HA 0.100 4.454 4.350 0.006 0.000 0.264 67 E C -0.501 176.112 176.600 0.021 0.000 1.050 67 E CA 0.060 56.510 56.400 0.083 0.000 0.896 67 E CB 1.420 31.186 29.700 0.110 0.000 0.982 67 E HN 0.484 nan 8.360 nan 0.000 0.424 68 E N 0.000 120.199 120.200 -0.002 0.000 2.725 68 E HA 0.000 4.354 4.350 0.006 0.000 0.291 68 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 68 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440