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 2oyz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASIKENSYFA GGVKSLGFNQ HGQDVSVGVX LPGEYTFGTQ APERXTVVKG DATA SEQUENCE ALVVKRVGEA DWTTYSSGES FDVEGNSSFE LQVKDATAYL CEYL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.054 52.037 0.029 0.000 0.836 1 A CB 0.000 19.009 19.000 0.015 0.000 0.831 2 S N -0.398 115.325 115.700 0.039 0.000 2.726 2 S HA 0.888 5.361 4.470 0.006 0.000 0.308 2 S C -0.370 174.267 174.600 0.062 0.000 1.115 2 S CA -0.812 57.409 58.200 0.035 0.000 0.965 2 S CB 1.506 64.721 63.200 0.024 0.000 1.145 2 S HN 0.447 nan 8.310 nan 0.000 0.532 3 I N 1.200 121.798 120.570 0.045 0.000 2.328 3 I HA 0.383 4.557 4.170 0.006 0.000 0.287 3 I C 0.084 176.235 176.117 0.057 0.000 1.012 3 I CA -0.447 60.893 61.300 0.065 0.000 1.195 3 I CB 1.261 39.271 38.000 0.017 0.000 1.350 3 I HN 0.603 nan 8.210 nan 0.000 0.464 4 K N 7.040 127.488 120.400 0.080 0.000 2.258 4 K HA 0.325 4.649 4.320 0.006 0.000 0.284 4 K C -0.507 176.127 176.600 0.056 0.000 1.051 4 K CA -0.388 55.934 56.287 0.058 0.000 0.923 4 K CB 0.836 33.375 32.500 0.064 0.000 1.046 4 K HN 0.545 nan 8.250 nan 0.000 0.474 5 E N 3.301 123.517 120.200 0.025 0.000 2.197 5 E HA 0.207 4.561 4.350 0.006 0.000 0.281 5 E C -1.136 175.449 176.600 -0.025 0.000 0.995 5 E CA -0.659 55.746 56.400 0.009 0.000 0.808 5 E CB 1.316 31.012 29.700 -0.007 0.000 1.093 5 E HN 0.505 nan 8.360 nan 0.000 0.394 6 N N 0.709 119.382 118.700 -0.044 0.000 2.242 6 N HA 0.337 5.080 4.740 0.006 0.000 0.292 6 N C -1.614 173.705 175.510 -0.319 0.000 1.125 6 N CA -0.550 52.369 53.050 -0.218 0.000 0.783 6 N CB 2.186 40.533 38.487 -0.233 0.000 1.558 6 N HN 0.273 nan 8.380 nan 0.000 0.472 7 S N 1.022 116.419 115.700 -0.504 0.000 2.513 7 S HA 0.714 5.188 4.470 0.006 0.000 0.299 7 S C -1.782 172.445 174.600 -0.622 0.000 1.087 7 S CA -0.424 57.553 58.200 -0.373 0.000 1.012 7 S CB 0.386 63.499 63.200 -0.145 0.000 1.044 7 S HN 0.455 nan 8.310 nan 0.000 0.485 8 Y N 1.419 121.741 120.300 0.037 0.000 2.581 8 Y HA 0.551 5.108 4.550 0.012 0.000 0.345 8 Y C -0.117 175.822 175.900 0.066 0.000 1.036 8 Y CA -1.478 56.583 58.100 -0.065 0.000 1.042 8 Y CB 0.733 39.136 38.460 -0.096 0.000 1.289 8 Y HN 0.733 nan 8.280 nan 0.000 0.471 9 F N 0.610 120.690 119.950 0.217 0.000 3.027 9 F HA -0.193 4.333 4.527 -0.001 0.000 0.276 9 F C 0.997 176.882 175.800 0.143 0.000 0.967 9 F CA 0.698 58.803 58.000 0.175 0.000 0.929 9 F CB -1.521 37.618 39.000 0.233 0.000 0.873 9 F HN 0.822 nan 8.300 nan 0.000 0.787 10 A N -1.058 121.877 122.820 0.191 0.000 2.860 10 A HA 0.133 4.456 4.320 0.006 0.000 0.267 10 A C 2.052 179.713 177.584 0.129 0.000 1.421 10 A CA 1.683 53.799 52.037 0.132 0.000 0.831 10 A CB -1.752 17.328 19.000 0.133 0.000 1.041 10 A HN 2.631 nan 8.150 nan 0.000 0.623 11 G N -3.502 105.382 108.800 0.139 0.000 2.176 11 G HA2 0.072 4.035 3.960 0.006 0.000 0.232 11 G HA3 0.072 4.035 3.960 0.006 0.000 0.232 11 G C 1.809 176.809 174.900 0.166 0.000 0.986 11 G CA 1.119 46.291 45.100 0.121 0.000 0.643 11 G HN 2.140 nan 8.290 nan 0.000 0.522 12 G N -0.849 108.095 108.800 0.239 0.000 2.443 12 G HA2 0.316 4.280 3.960 0.006 0.000 0.219 12 G HA3 0.316 4.280 3.960 0.006 0.000 0.219 12 G C 0.559 175.552 174.900 0.155 0.000 1.131 12 G CA 1.476 46.728 45.100 0.253 0.000 0.775 12 G HN 1.213 nan 8.290 nan 0.000 0.547 13 V N 0.163 120.206 119.914 0.216 0.000 2.623 13 V HA 0.483 4.607 4.120 0.006 0.000 0.304 13 V C -0.729 175.566 176.094 0.334 0.000 1.054 13 V CA -0.933 61.516 62.300 0.248 0.000 0.882 13 V CB 2.055 34.043 31.823 0.275 0.000 1.002 13 V HN 0.149 nan 8.190 nan 0.000 0.424 14 K N 2.460 123.024 120.400 0.272 0.000 2.426 14 K HA 0.853 5.177 4.320 0.006 0.000 0.251 14 K C -0.730 176.000 176.600 0.218 0.000 0.941 14 K CA -0.614 55.797 56.287 0.207 0.000 0.808 14 K CB 2.516 35.078 32.500 0.104 0.000 1.265 14 K HN 0.836 nan 8.250 nan 0.000 0.432 15 S N 1.456 117.272 115.700 0.195 0.000 2.588 15 S HA 0.655 5.128 4.470 0.006 0.000 0.275 15 S C -1.107 173.555 174.600 0.102 0.000 1.130 15 S CA -0.979 57.316 58.200 0.158 0.000 0.855 15 S CB 1.024 64.402 63.200 0.296 0.000 1.116 15 S HN 0.451 nan 8.310 nan 0.000 0.472 16 L N 1.698 122.972 121.223 0.085 0.000 2.372 16 L HA 0.705 5.049 4.340 0.006 0.000 0.274 16 L C 0.430 177.425 176.870 0.209 0.000 0.988 16 L CA -0.649 54.257 54.840 0.110 0.000 0.833 16 L CB 1.835 43.932 42.059 0.063 0.000 1.236 16 L HN 0.998 nan 8.230 nan 0.000 0.410 17 G N 2.511 111.430 108.800 0.199 0.000 2.410 17 G HA2 0.785 4.748 3.960 0.006 0.000 0.330 17 G HA3 0.785 4.748 3.960 0.006 0.000 0.330 17 G C -1.207 173.867 174.900 0.289 0.000 1.142 17 G CA -0.301 44.913 45.100 0.190 0.000 0.902 17 G HN 0.494 nan 8.290 nan 0.000 0.491 18 F N -0.706 119.257 119.950 0.021 0.000 2.719 18 F HA 0.538 5.061 4.527 -0.008 0.000 0.309 18 F C -1.334 174.472 175.800 0.010 0.000 1.138 18 F CA -1.664 56.339 58.000 0.005 0.000 0.943 18 F CB 1.537 40.529 39.000 -0.014 0.000 1.304 18 F HN 0.430 nan 8.300 nan 0.000 0.445 19 N N 1.993 120.746 118.700 0.088 0.000 2.419 19 N HA 0.259 5.003 4.740 0.006 0.000 0.277 19 N C -1.790 173.756 175.510 0.060 0.000 1.006 19 N CA -0.111 52.934 53.050 -0.009 0.000 0.923 19 N CB 1.949 40.445 38.487 0.015 0.000 1.140 19 N HN 0.906 nan 8.380 nan 0.000 0.488 20 Q N 3.677 123.469 119.800 -0.014 0.000 2.309 20 Q HA 0.232 4.576 4.340 0.006 0.000 0.270 20 Q C -0.155 175.859 176.000 0.024 0.000 1.023 20 Q CA -0.411 55.393 55.803 0.001 0.000 0.758 20 Q CB 0.724 29.517 28.738 0.092 0.000 1.247 20 Q HN 0.785 nan 8.270 nan 0.000 0.455 21 H N 1.768 120.865 119.070 0.044 0.000 1.452 21 H HA -0.262 4.299 4.556 0.009 0.000 0.090 21 H C 0.503 175.839 175.328 0.014 0.000 0.620 21 H CA 1.886 57.949 56.048 0.025 0.000 1.901 21 H CB -1.193 28.580 29.762 0.018 0.000 2.257 21 H HN 0.743 nan 8.280 nan 0.000 0.961 22 G N 1.585 110.477 108.800 0.153 0.000 3.805 22 G HA2 0.398 4.362 3.960 0.006 0.000 0.290 22 G HA3 0.398 4.362 3.960 0.006 0.000 0.290 22 G C -0.107 174.818 174.900 0.041 0.000 1.077 22 G CA 0.117 45.259 45.100 0.070 0.000 0.852 22 G HN 0.296 nan 8.290 nan 0.000 0.531 23 Q N -0.128 119.692 119.800 0.034 0.000 2.379 23 Q HA 0.275 4.618 4.340 0.006 0.000 0.278 23 Q C -1.910 174.066 176.000 -0.040 0.000 1.068 23 Q CA -0.902 54.906 55.803 0.009 0.000 0.816 23 Q CB 2.494 31.244 28.738 0.019 0.000 1.387 23 Q HN 0.140 nan 8.270 nan 0.000 0.413 24 D N 0.828 121.218 120.400 -0.017 0.000 2.264 24 D HA 0.463 5.106 4.640 0.006 0.000 0.250 24 D C -1.256 175.001 176.300 -0.072 0.000 1.113 24 D CA -0.088 53.880 54.000 -0.053 0.000 0.871 24 D CB 1.067 41.869 40.800 0.004 0.000 1.167 24 D HN 0.174 nan 8.370 nan 0.000 0.447 25 V N 2.096 121.798 119.914 -0.353 0.000 3.007 25 V HA 0.697 4.821 4.120 0.006 0.000 0.311 25 V C -0.456 175.369 176.094 -0.449 0.000 1.120 25 V CA -0.882 61.126 62.300 -0.486 0.000 0.980 25 V CB 1.991 33.295 31.823 -0.866 0.000 1.033 25 V HN 0.753 nan 8.190 nan 0.000 0.429 26 S N 1.349 116.923 115.700 -0.210 0.000 2.546 26 S HA 0.830 5.304 4.470 0.006 0.000 0.274 26 S C -1.271 173.304 174.600 -0.041 0.000 1.121 26 S CA -0.712 57.468 58.200 -0.034 0.000 0.887 26 S CB 1.911 65.148 63.200 0.061 0.000 1.094 26 S HN 0.823 nan 8.310 nan 0.000 0.474 27 V N 1.544 121.458 119.914 -0.001 0.000 2.667 27 V HA 0.970 5.094 4.120 0.006 0.000 0.308 27 V C 0.387 176.241 176.094 -0.400 0.000 1.048 27 V CA 0.586 62.751 62.300 -0.225 0.000 0.928 27 V CB 1.574 33.364 31.823 -0.055 0.000 1.004 27 V HN 1.498 nan 8.190 nan 0.000 0.444 28 G N 3.548 111.844 108.800 -0.839 0.000 2.606 28 G HA2 0.648 4.611 3.960 0.006 0.000 0.300 28 G HA3 0.648 4.611 3.960 0.006 0.000 0.300 28 G C -1.815 172.902 174.900 -0.306 0.000 1.360 28 G CA -0.169 44.609 45.100 -0.537 0.000 0.783 28 G HN 0.829 nan 8.290 nan 0.000 0.484 32 P HA 0.296 nan 4.420 nan 0.000 0.262 32 P C -0.123 177.196 177.300 0.032 0.000 1.182 32 P CA 0.471 63.624 63.100 0.089 0.000 0.761 32 P CB 0.556 32.280 31.700 0.040 0.000 0.795 33 G N 1.479 110.219 108.800 -0.100 0.000 2.333 33 G HA2 0.289 4.253 3.960 0.006 0.000 0.288 33 G HA3 0.289 4.253 3.960 0.006 0.000 0.288 33 G C -1.963 172.582 174.900 -0.591 0.000 1.286 33 G CA -0.568 44.292 45.100 -0.401 0.000 0.865 33 G HN 0.522 nan 8.290 nan 0.000 0.506 34 E N -0.772 118.903 120.200 -0.876 0.000 2.272 34 E HA 0.696 5.049 4.350 0.006 0.000 0.269 34 E C -1.769 174.236 176.600 -0.991 0.000 0.877 34 E CA -0.758 55.243 56.400 -0.666 0.000 0.755 34 E CB 1.800 31.287 29.700 -0.354 0.000 1.192 34 E HN 0.462 nan 8.360 nan 0.000 0.422 35 Y N 0.609 120.700 120.300 -0.349 0.000 2.524 35 Y HA 0.402 4.964 4.550 0.019 0.000 0.347 35 Y C -0.307 175.195 175.900 -0.664 0.000 1.005 35 Y CA -0.844 56.800 58.100 -0.760 0.000 1.025 35 Y CB 2.599 40.451 38.460 -1.014 0.000 1.275 35 Y HN 0.280 nan 8.280 nan 0.000 0.460 36 T N 3.360 117.567 114.554 -0.579 0.000 2.807 36 T HA 0.667 5.021 4.350 0.006 0.000 0.279 36 T C -1.266 173.033 174.700 -0.669 0.000 0.993 36 T CA -0.604 61.227 62.100 -0.448 0.000 0.970 36 T CB 0.306 69.065 68.868 -0.182 0.000 0.950 36 T HN 0.272 nan 8.240 nan 0.000 0.441 37 F N 0.916 120.630 119.950 -0.393 0.000 2.532 37 F HA 0.674 5.202 4.527 0.002 0.000 0.321 37 F C 0.805 176.444 175.800 -0.268 0.000 1.089 37 F CA -0.942 56.817 58.000 -0.401 0.000 0.926 37 F CB 1.867 40.396 39.000 -0.786 0.000 1.168 37 F HN 0.674 nan 8.300 nan 0.000 0.459 38 G N 0.286 109.151 108.800 0.107 0.000 2.389 38 G HA2 0.577 4.540 3.960 0.006 0.000 0.328 38 G HA3 0.577 4.540 3.960 0.006 0.000 0.328 38 G C -0.875 174.153 174.900 0.213 0.000 1.133 38 G CA -0.665 44.517 45.100 0.136 0.000 0.891 38 G HN 0.666 nan 8.290 nan 0.000 0.485 39 T N -0.839 113.850 114.554 0.225 0.000 2.855 39 T HA 0.545 4.899 4.350 0.006 0.000 0.281 39 T C 0.300 175.080 174.700 0.134 0.000 1.007 39 T CA -0.713 61.514 62.100 0.211 0.000 1.009 39 T CB 2.529 71.526 68.868 0.216 0.000 0.983 39 T HN 0.499 nan 8.240 nan 0.000 0.455 40 Q N 1.326 121.196 119.800 0.118 0.000 2.596 40 Q HA 0.435 4.779 4.340 0.006 0.000 0.190 40 Q C 1.126 177.168 176.000 0.070 0.000 0.905 40 Q CA -0.285 55.562 55.803 0.073 0.000 0.846 40 Q CB -0.011 28.752 28.738 0.042 0.000 1.117 40 Q HN 0.891 nan 8.270 nan 0.000 0.630 41 A N 2.624 125.487 122.820 0.072 0.000 2.366 41 A HA 0.341 4.665 4.320 0.006 0.000 0.249 41 A C -2.282 175.378 177.584 0.127 0.000 1.084 41 A CA -1.008 51.080 52.037 0.085 0.000 0.794 41 A CB -0.478 18.565 19.000 0.072 0.000 1.034 41 A HN 0.015 nan 8.150 nan 0.000 0.491 42 P HA 0.251 nan 4.420 nan 0.000 0.270 42 P C -0.541 176.778 177.300 0.032 0.000 1.223 42 P CA 0.133 63.258 63.100 0.042 0.000 0.785 42 P CB 0.482 32.185 31.700 0.006 0.000 0.923 43 E N 0.305 120.450 120.200 -0.091 0.000 2.317 43 E HA 0.527 4.881 4.350 0.006 0.000 0.270 43 E C -0.449 175.947 176.600 -0.340 0.000 0.885 43 E CA -0.867 55.376 56.400 -0.261 0.000 0.760 43 E CB 2.633 32.161 29.700 -0.286 0.000 1.227 43 E HN 0.280 nan 8.360 nan 0.000 0.434 47 V N 3.876 123.841 119.914 0.085 0.000 2.427 47 V HA 0.147 4.270 4.120 0.006 0.000 0.268 47 V C 1.399 177.557 176.094 0.108 0.000 1.046 47 V CA 0.015 62.408 62.300 0.156 0.000 0.970 47 V CB 0.962 32.910 31.823 0.208 0.000 1.001 47 V HN 0.887 nan 8.190 nan 0.000 0.476 48 V N 3.849 123.823 119.914 0.099 0.000 2.379 48 V HA 0.092 4.216 4.120 0.006 0.000 0.243 48 V C 0.763 176.895 176.094 0.063 0.000 1.035 48 V CA 1.216 63.552 62.300 0.059 0.000 1.035 48 V CB -0.162 31.678 31.823 0.028 0.000 0.673 48 V HN 0.869 nan 8.190 nan 0.000 0.457 49 K N -0.981 119.466 120.400 0.078 0.000 2.619 49 K HA 0.540 4.864 4.320 0.006 0.000 0.251 49 K C -0.357 176.296 176.600 0.089 0.000 0.987 49 K CA 0.522 56.852 56.287 0.071 0.000 0.844 49 K CB 1.294 33.825 32.500 0.052 0.000 1.237 49 K HN 0.382 nan 8.250 nan 0.000 0.447 50 G N 1.961 110.815 108.800 0.090 0.000 2.250 50 G HA2 0.371 4.335 3.960 0.006 0.000 0.196 50 G HA3 0.371 4.335 3.960 0.006 0.000 0.196 50 G C -1.435 173.531 174.900 0.110 0.000 1.308 50 G CA -0.236 44.922 45.100 0.096 0.000 1.207 50 G HN 1.255 nan 8.290 nan 0.000 0.505 51 A N -1.035 121.860 122.820 0.126 0.000 2.577 51 A HA 0.778 5.101 4.320 0.006 0.000 0.297 51 A C -1.200 176.484 177.584 0.166 0.000 1.060 51 A CA -0.335 51.787 52.037 0.142 0.000 0.697 51 A CB 1.165 20.222 19.000 0.095 0.000 1.281 51 A HN 1.432 nan 8.150 nan 0.000 0.402 52 L N 1.681 123.035 121.223 0.218 0.000 2.365 52 L HA 0.666 5.009 4.340 0.006 0.000 0.273 52 L C -0.804 176.186 176.870 0.201 0.000 1.000 52 L CA -1.163 53.812 54.840 0.226 0.000 0.819 52 L CB 2.120 44.359 42.059 0.301 0.000 1.284 52 L HN 0.460 nan 8.230 nan 0.000 0.418 53 V N 3.745 123.765 119.914 0.175 0.000 2.347 53 V HA 0.431 4.555 4.120 0.006 0.000 0.280 53 V C -0.044 176.274 176.094 0.372 0.000 1.021 53 V CA -0.591 61.823 62.300 0.191 0.000 0.847 53 V CB 1.774 33.635 31.823 0.062 0.000 0.990 53 V HN 0.428 nan 8.190 nan 0.000 0.444 54 V N 4.826 124.926 119.914 0.310 0.000 2.555 54 V HA 0.573 4.697 4.120 0.006 0.000 0.302 54 V C -0.167 175.966 176.094 0.064 0.000 1.038 54 V CA -0.848 61.561 62.300 0.182 0.000 0.887 54 V CB 1.979 33.636 31.823 -0.276 0.000 0.991 54 V HN 0.881 nan 8.190 nan 0.000 0.434 55 K N 4.578 124.864 120.400 -0.189 0.000 2.579 55 K HA 0.555 4.878 4.320 0.006 0.000 0.250 55 K C -0.488 175.993 176.600 -0.199 0.000 0.952 55 K CA -0.695 55.297 56.287 -0.493 0.000 0.857 55 K CB 1.379 33.069 32.500 -1.350 0.000 1.123 55 K HN 0.678 nan 8.250 nan 0.000 0.433 56 R N 2.281 122.720 120.500 -0.101 0.000 2.531 56 R HA 0.086 4.430 4.340 0.006 0.000 0.273 56 R C 1.325 177.603 176.300 -0.037 0.000 1.070 56 R CA -0.430 55.677 56.100 0.012 0.000 1.112 56 R CB 1.197 31.506 30.300 0.014 0.000 1.049 56 R HN 0.465 nan 8.270 nan 0.000 0.508 57 V N 2.057 121.980 119.914 0.016 0.000 2.313 57 V HA -0.209 3.914 4.120 0.006 0.000 0.253 57 V C 1.362 177.432 176.094 -0.040 0.000 1.070 57 V CA 2.649 64.941 62.300 -0.012 0.000 1.057 57 V CB -0.446 31.390 31.823 0.021 0.000 0.653 57 V HN 1.012 nan 8.190 nan 0.000 0.450 58 G N -0.206 108.576 108.800 -0.031 0.000 3.496 58 G HA2 0.247 4.211 3.960 0.006 0.000 0.273 58 G HA3 0.247 4.211 3.960 0.006 0.000 0.273 58 G C 0.123 174.991 174.900 -0.053 0.000 1.279 58 G CA -0.258 44.821 45.100 -0.035 0.000 1.041 58 G HN 0.609 nan 8.290 nan 0.000 0.539 59 E N -0.553 119.593 120.200 -0.090 0.000 2.222 59 E HA 0.505 4.858 4.350 0.006 0.000 0.267 59 E C 0.646 177.161 176.600 -0.142 0.000 0.884 59 E CA -0.645 55.688 56.400 -0.112 0.000 0.764 59 E CB 2.046 31.665 29.700 -0.136 0.000 1.169 59 E HN 0.051 nan 8.360 nan 0.000 0.413 60 A N 3.121 125.879 122.820 -0.103 0.000 1.975 60 A HA -0.011 4.312 4.320 0.006 0.000 0.215 60 A C 0.464 177.980 177.584 -0.114 0.000 1.170 60 A CA 0.988 52.972 52.037 -0.088 0.000 0.656 60 A CB 0.166 19.140 19.000 -0.045 0.000 0.821 60 A HN 0.517 nan 8.150 nan 0.000 0.449 61 D N -2.547 117.778 120.400 -0.125 0.000 2.299 61 D HA 0.442 5.086 4.640 0.006 0.000 0.243 61 D C -1.128 175.068 176.300 -0.172 0.000 0.982 61 D CA -0.335 53.618 54.000 -0.077 0.000 0.924 61 D CB 0.734 41.529 40.800 -0.009 0.000 1.238 61 D HN 0.340 nan 8.370 nan 0.000 0.484 62 W N 0.172 121.453 121.300 -0.031 0.000 2.381 62 W HA 0.399 5.061 4.660 0.004 0.000 0.329 62 W C 0.234 176.708 176.519 -0.074 0.000 1.157 62 W CA -0.212 57.110 57.345 -0.039 0.000 1.240 62 W CB 1.214 30.653 29.460 -0.036 0.000 1.199 62 W HN -0.073 nan 8.180 nan 0.000 0.579 63 T N 1.883 116.514 114.554 0.129 0.000 2.841 63 T HA 0.322 4.676 4.350 0.006 0.000 0.285 63 T C -0.480 174.120 174.700 -0.167 0.000 0.991 63 T CA -0.733 61.313 62.100 -0.090 0.000 0.966 63 T CB 1.153 69.890 68.868 -0.219 0.000 0.962 63 T HN 0.139 nan 8.240 nan 0.000 0.438 64 T N 3.758 118.184 114.554 -0.213 0.000 2.780 64 T HA 0.409 4.762 4.350 0.006 0.000 0.294 64 T C -0.825 173.678 174.700 -0.329 0.000 0.949 64 T CA -0.163 61.849 62.100 -0.147 0.000 1.074 64 T CB -0.005 68.821 68.868 -0.070 0.000 0.910 64 T HN 0.387 nan 8.240 nan 0.000 0.501 65 Y N 1.895 122.207 120.300 0.020 0.000 2.335 65 Y HA 0.468 5.022 4.550 0.007 0.000 0.338 65 Y C 0.994 176.950 175.900 0.094 0.000 0.977 65 Y CA -0.850 57.293 58.100 0.072 0.000 1.114 65 Y CB 1.412 39.963 38.460 0.151 0.000 1.182 65 Y HN 0.707 nan 8.280 nan 0.000 0.463 66 S N 0.205 116.027 115.700 0.203 0.000 2.767 66 S HA 0.522 4.996 4.470 0.006 0.000 0.300 66 S C -0.369 174.321 174.600 0.149 0.000 1.123 66 S CA -1.163 57.123 58.200 0.144 0.000 0.992 66 S CB 0.921 64.171 63.200 0.083 0.000 1.138 66 S HN 0.510 nan 8.310 nan 0.000 0.550 67 S N 0.565 116.331 115.700 0.110 0.000 2.626 67 S HA 0.418 4.892 4.470 0.006 0.000 0.303 67 S C 1.436 176.089 174.600 0.087 0.000 1.256 67 S CA 0.382 58.639 58.200 0.095 0.000 1.069 67 S CB -0.404 62.838 63.200 0.070 0.000 0.807 67 S HN 1.844 nan 8.310 nan 0.000 0.500 68 G N 2.434 111.283 108.800 0.082 0.000 2.217 68 G HA2 -0.222 3.742 3.960 0.006 0.000 0.246 68 G HA3 -0.222 3.742 3.960 0.006 0.000 0.246 68 G C -0.209 174.739 174.900 0.080 0.000 0.990 68 G CA -0.013 45.127 45.100 0.066 0.000 0.627 68 G HN 0.666 nan 8.290 nan 0.000 0.522 69 E N 0.652 120.929 120.200 0.128 0.000 2.313 69 E HA 0.622 4.976 4.350 0.006 0.000 0.272 69 E C -0.317 176.360 176.600 0.128 0.000 1.038 69 E CA -0.026 56.480 56.400 0.177 0.000 0.863 69 E CB 1.339 31.229 29.700 0.317 0.000 1.060 69 E HN 0.205 nan 8.360 nan 0.000 0.402 70 S N 1.165 116.904 115.700 0.065 0.000 2.599 70 S HA 0.699 5.173 4.470 0.006 0.000 0.294 70 S C -1.070 173.423 174.600 -0.179 0.000 1.094 70 S CA -0.855 57.272 58.200 -0.123 0.000 0.931 70 S CB 0.750 63.864 63.200 -0.142 0.000 1.093 70 S HN 0.472 nan 8.310 nan 0.000 0.488 71 F N -0.940 118.730 119.950 -0.467 0.000 2.601 71 F HA 0.740 5.271 4.527 0.006 0.000 0.309 71 F C -1.255 174.323 175.800 -0.369 0.000 1.089 71 F CA -1.035 56.653 58.000 -0.519 0.000 0.940 71 F CB 0.896 39.291 39.000 -1.008 0.000 1.273 71 F HN 0.238 nan 8.300 nan 0.000 0.450 72 D N 1.692 122.010 120.400 -0.137 0.000 2.181 72 D HA 0.499 5.142 4.640 0.006 0.000 0.248 72 D C -1.037 175.194 176.300 -0.115 0.000 1.020 72 D CA -0.314 53.575 54.000 -0.185 0.000 0.891 72 D CB 2.597 43.332 40.800 -0.109 0.000 1.187 72 D HN 0.575 nan 8.370 nan 0.000 0.443 73 V N 1.577 121.373 119.914 -0.196 0.000 2.555 73 V HA 0.227 4.351 4.120 0.006 0.000 0.302 73 V C -0.078 175.972 176.094 -0.072 0.000 1.038 73 V CA -0.628 61.584 62.300 -0.146 0.000 0.887 73 V CB 1.744 33.381 31.823 -0.309 0.000 0.991 73 V HN 0.439 nan 8.190 nan 0.000 0.434 74 E N 3.239 123.426 120.200 -0.021 0.000 2.422 74 E HA 0.336 4.690 4.350 0.006 0.000 0.260 74 E C 0.539 177.156 176.600 0.029 0.000 1.108 74 E CA 0.511 56.913 56.400 0.003 0.000 0.943 74 E CB 0.634 30.342 29.700 0.013 0.000 0.961 74 E HN 0.916 nan 8.360 nan 0.000 0.443 75 G N 0.743 109.564 108.800 0.034 0.000 2.616 75 G HA2 0.042 4.006 3.960 0.006 0.000 0.268 75 G HA3 0.042 4.006 3.960 0.006 0.000 0.268 75 G C 0.110 175.044 174.900 0.057 0.000 1.213 75 G CA -0.236 44.897 45.100 0.055 0.000 0.926 75 G HN 0.728 nan 8.290 nan 0.000 0.523 76 N N -1.909 116.828 118.700 0.062 0.000 2.740 76 N HA -0.198 4.546 4.740 0.006 0.000 0.248 76 N C -0.131 175.416 175.510 0.062 0.000 1.062 76 N CA 1.277 54.359 53.050 0.054 0.000 0.704 76 N CB -1.066 37.443 38.487 0.037 0.000 0.968 76 N HN 0.686 nan 8.380 nan 0.000 0.547 77 S N -1.887 113.867 115.700 0.090 0.000 2.929 77 S HA 0.875 5.349 4.470 0.006 0.000 0.311 77 S C -1.360 173.329 174.600 0.149 0.000 1.213 77 S CA 0.218 58.480 58.200 0.103 0.000 0.908 77 S CB 1.086 64.347 63.200 0.102 0.000 1.287 77 S HN 0.899 nan 8.310 nan 0.000 0.594 78 S N 0.263 116.071 115.700 0.180 0.000 2.625 78 S HA 0.874 5.348 4.470 0.006 0.000 0.271 78 S C -1.558 173.241 174.600 0.333 0.000 1.161 78 S CA -0.790 57.544 58.200 0.222 0.000 0.820 78 S CB 1.408 64.663 63.200 0.092 0.000 1.137 78 S HN 1.354 nan 8.310 nan 0.000 0.470 79 F N -1.213 118.804 119.950 0.112 0.000 2.654 79 F HA 0.838 5.367 4.527 0.003 0.000 0.308 79 F C -0.913 174.972 175.800 0.142 0.000 1.108 79 F CA -0.898 57.157 58.000 0.093 0.000 0.957 79 F CB 1.255 40.328 39.000 0.123 0.000 1.309 79 F HN 0.814 nan 8.300 nan 0.000 0.446 80 E N 2.545 122.817 120.200 0.119 0.000 2.191 80 E HA 0.701 5.055 4.350 0.006 0.000 0.274 80 E C -1.737 175.081 176.600 0.362 0.000 0.948 80 E CA -0.817 55.650 56.400 0.112 0.000 0.802 80 E CB 1.620 31.377 29.700 0.095 0.000 1.137 80 E HN 0.794 nan 8.360 nan 0.000 0.397 81 L N 3.548 125.000 121.223 0.381 0.000 2.362 81 L HA 0.394 4.738 4.340 0.006 0.000 0.275 81 L C -0.498 176.546 176.870 0.290 0.000 0.998 81 L CA -0.779 54.333 54.840 0.453 0.000 0.820 81 L CB 1.936 44.298 42.059 0.506 0.000 1.270 81 L HN 0.526 nan 8.230 nan 0.000 0.415 82 Q N 2.360 122.265 119.800 0.174 0.000 2.271 82 Q HA 0.525 4.869 4.340 0.006 0.000 0.258 82 Q C -1.115 174.902 176.000 0.029 0.000 0.936 82 Q CA -0.625 55.134 55.803 -0.074 0.000 0.909 82 Q CB 2.992 31.503 28.738 -0.378 0.000 1.253 82 Q HN 0.346 nan 8.270 nan 0.000 0.440 83 V N 3.770 123.707 119.914 0.038 0.000 2.378 83 V HA 0.179 4.302 4.120 0.006 0.000 0.288 83 V C 0.396 176.506 176.094 0.027 0.000 1.016 83 V CA -0.599 61.760 62.300 0.099 0.000 0.840 83 V CB 1.334 33.293 31.823 0.226 0.000 0.994 83 V HN 0.720 nan 8.190 nan 0.000 0.431 84 K N 1.495 121.905 120.400 0.018 0.000 2.242 84 K HA 0.263 4.587 4.320 0.006 0.000 0.200 84 K C 0.128 176.740 176.600 0.018 0.000 1.050 84 K CA 0.595 56.878 56.287 -0.007 0.000 0.981 84 K CB 0.410 32.895 32.500 -0.024 0.000 0.795 84 K HN 0.625 nan 8.250 nan 0.000 0.477 85 D N -0.149 120.279 120.400 0.045 0.000 2.732 85 D HA 0.289 4.933 4.640 0.006 0.000 0.229 85 D C -0.958 175.390 176.300 0.081 0.000 1.152 85 D CA -0.517 53.515 54.000 0.054 0.000 0.854 85 D CB 2.248 43.075 40.800 0.045 0.000 1.590 85 D HN -0.049 nan 8.370 nan 0.000 0.468 86 A N 1.423 124.293 122.820 0.082 0.000 2.567 86 A HA 0.373 4.697 4.320 0.006 0.000 0.240 86 A C 0.084 177.733 177.584 0.108 0.000 1.053 86 A CA 0.665 52.764 52.037 0.103 0.000 0.755 86 A CB -0.019 19.033 19.000 0.088 0.000 0.978 86 A HN 0.398 nan 8.150 nan 0.000 0.507 87 T N 1.510 116.148 114.554 0.140 0.000 2.916 87 T HA 0.617 4.971 4.350 0.006 0.000 0.298 87 T C -0.110 174.704 174.700 0.190 0.000 1.031 87 T CA 0.335 62.527 62.100 0.154 0.000 0.993 87 T CB 1.663 70.634 68.868 0.171 0.000 1.045 87 T HN 1.211 nan 8.240 nan 0.000 0.454 88 A N 2.826 125.736 122.820 0.149 0.000 2.306 88 A HA 0.859 5.183 4.320 0.006 0.000 0.314 88 A C -1.006 176.677 177.584 0.165 0.000 1.164 88 A CA -0.542 51.560 52.037 0.109 0.000 0.822 88 A CB 0.244 19.263 19.000 0.031 0.000 1.130 88 A HN 0.894 nan 8.150 nan 0.000 0.496 89 Y N -0.178 120.141 120.300 0.032 0.000 2.644 89 Y HA 0.784 5.343 4.550 0.016 0.000 0.338 89 Y C -1.442 174.448 175.900 -0.017 0.000 1.119 89 Y CA -1.761 56.342 58.100 0.005 0.000 1.060 89 Y CB 1.256 39.713 38.460 -0.004 0.000 1.294 89 Y HN 0.662 nan 8.280 nan 0.000 0.472 90 L N 2.107 123.347 121.223 0.028 0.000 2.386 90 L HA 0.778 5.122 4.340 0.006 0.000 0.271 90 L C -1.521 175.350 176.870 0.002 0.000 0.993 90 L CA -0.646 54.159 54.840 -0.059 0.000 0.819 90 L CB 1.947 43.977 42.059 -0.049 0.000 1.294 90 L HN 1.028 nan 8.230 nan 0.000 0.414 91 C N 4.288 123.555 119.300 -0.055 0.000 2.396 91 C HA 0.773 5.237 4.460 0.006 0.000 0.321 91 C C -0.505 174.282 174.990 -0.338 0.000 1.233 91 C CA -0.238 58.671 59.018 -0.182 0.000 1.440 91 C CB 0.797 28.487 27.740 -0.083 0.000 2.110 91 C HN 0.990 nan 8.230 nan 0.000 0.473 92 E N 2.779 122.706 120.200 -0.455 0.000 2.339 92 E HA 0.384 4.737 4.350 0.006 0.000 0.262 92 E C -0.982 175.167 176.600 -0.752 0.000 0.934 92 E CA -0.518 55.596 56.400 -0.477 0.000 0.802 92 E CB 1.454 31.001 29.700 -0.255 0.000 1.275 92 E HN 0.685 nan 8.360 nan 0.000 0.427 93 Y N -0.230 120.015 120.300 -0.093 0.000 2.507 93 Y HA 0.186 4.736 4.550 0.001 0.000 0.263 93 Y C 1.432 177.291 175.900 -0.069 0.000 1.093 93 Y CA 0.056 58.112 58.100 -0.074 0.000 1.285 93 Y CB -0.229 38.197 38.460 -0.057 0.000 1.115 93 Y HN 0.496 nan 8.280 nan 0.000 0.533 94 L N 0.000 121.226 121.223 0.005 0.000 2.949 94 L HA 0.000 4.344 4.340 0.006 0.000 0.249 94 L CA 0.000 54.814 54.840 -0.044 0.000 0.813 94 L CB 0.000 42.024 42.059 -0.058 0.000 0.961 94 L HN 0.000 nan 8.230 nan 0.000 0.502