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 5pcy_1_A DATA FIRST_RESID 1 DATA SEQUENCE IDVLLGADDG SLAFVPSEFS ISPGEKIVFK NNAGFPHNIV FDEDSIPSGV DATA SEQUENCE DASKISMSEE DLLNAKGETF EVALSNKGEY SFYCSPHQGA GMVGKVTVN 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.933 176.117 -0.307 0.000 1.063 1 I CA 0.000 61.160 61.300 -0.234 0.000 1.566 1 I CB 0.000 37.822 38.000 -0.296 0.000 1.214 2 D N 6.674 126.913 120.400 -0.268 0.000 2.168 2 D HA 0.554 5.195 4.640 0.000 0.000 0.246 2 D C -0.793 175.329 176.300 -0.296 0.000 1.050 2 D CA -0.135 53.714 54.000 -0.253 0.000 0.857 2 D CB 2.766 43.478 40.800 -0.146 0.000 1.169 2 D HN 0.145 nan 8.370 nan 0.000 0.453 3 V N 2.795 122.540 119.914 -0.281 0.000 2.483 3 V HA 0.268 4.388 4.120 0.000 0.000 0.297 3 V C 0.111 176.244 176.094 0.066 0.000 1.027 3 V CA -0.792 61.416 62.300 -0.152 0.000 0.855 3 V CB 1.669 33.345 31.823 -0.245 0.000 0.995 3 V HN 0.345 nan 8.190 nan 0.000 0.424 4 L N 5.468 126.742 121.223 0.085 0.000 2.371 4 L HA 0.458 4.798 4.340 0.000 0.000 0.272 4 L C -0.361 176.575 176.870 0.110 0.000 1.124 4 L CA -0.336 54.563 54.840 0.098 0.000 0.816 4 L CB 0.710 42.806 42.059 0.061 0.000 1.129 4 L HN 0.438 nan 8.230 nan 0.000 0.448 5 L N 3.431 124.688 121.223 0.057 0.000 2.259 5 L HA 0.601 4.941 4.340 0.000 0.000 0.288 5 L C 0.568 177.337 176.870 -0.170 0.000 1.051 5 L CA -0.386 54.319 54.840 -0.225 0.000 0.824 5 L CB 0.562 42.497 42.059 -0.207 0.000 1.206 5 L HN 0.862 nan 8.230 nan 0.000 0.429 6 G N 2.262 110.915 108.800 -0.246 0.000 3.039 6 G HA2 0.107 4.067 3.960 0.000 0.000 0.686 6 G HA3 0.107 4.067 3.960 0.000 0.000 0.686 6 G C -0.279 174.628 174.900 0.011 0.000 1.066 6 G CA -0.503 44.583 45.100 -0.023 0.000 0.774 6 G HN 0.902 nan 8.290 nan 0.000 0.591 7 A N 1.570 124.390 122.820 -0.000 0.000 2.346 7 A HA 0.624 4.944 4.320 0.000 0.000 0.252 7 A C 1.307 178.904 177.584 0.021 0.000 1.089 7 A CA 0.688 52.734 52.037 0.015 0.000 0.797 7 A CB 0.334 19.339 19.000 0.009 0.000 1.047 7 A HN 0.775 nan 8.150 nan 0.000 0.494 8 D N -0.097 120.317 120.400 0.023 0.000 2.350 8 D HA -0.085 4.555 4.640 0.000 0.000 0.216 8 D C 0.643 176.949 176.300 0.011 0.000 0.968 8 D CA 1.524 55.538 54.000 0.023 0.000 0.894 8 D CB 0.073 40.886 40.800 0.022 0.000 0.909 8 D HN 0.672 nan 8.370 nan 0.000 0.520 9 D N -1.602 118.800 120.400 0.003 0.000 2.368 9 D HA 0.152 4.792 4.640 0.000 0.000 0.218 9 D C 1.372 177.660 176.300 -0.020 0.000 1.112 9 D CA 0.311 54.307 54.000 -0.007 0.000 0.834 9 D CB -0.206 40.591 40.800 -0.005 0.000 0.953 9 D HN 0.070 nan 8.370 nan 0.000 0.505 10 G N -0.049 108.737 108.800 -0.023 0.000 2.153 10 G HA2 -0.292 3.668 3.960 0.000 0.000 0.252 10 G HA3 -0.292 3.668 3.960 0.000 0.000 0.252 10 G C 0.309 175.177 174.900 -0.053 0.000 0.994 10 G CA 0.294 45.366 45.100 -0.046 0.000 0.698 10 G HN 0.416 nan 8.290 nan 0.000 0.521 11 S N -0.367 115.311 115.700 -0.037 0.000 2.572 11 S HA 0.393 4.863 4.470 0.000 0.000 0.279 11 S C 0.980 175.545 174.600 -0.060 0.000 1.341 11 S CA -0.177 57.998 58.200 -0.042 0.000 1.043 11 S CB 0.691 63.878 63.200 -0.022 0.000 0.887 11 S HN 0.387 nan 8.310 nan 0.000 0.516 12 L N 3.257 124.430 121.223 -0.083 0.000 2.387 12 L HA 0.478 4.818 4.340 0.000 0.000 0.267 12 L C 0.296 177.107 176.870 -0.099 0.000 1.197 12 L CA -0.333 54.436 54.840 -0.119 0.000 1.070 12 L CB -0.615 41.330 42.059 -0.190 0.000 1.349 12 L HN 0.645 nan 8.230 nan 0.000 0.422 13 A N 1.961 124.704 122.820 -0.128 0.000 2.572 13 A HA 0.755 5.075 4.320 0.000 0.000 0.295 13 A C -1.022 176.463 177.584 -0.165 0.000 1.072 13 A CA -0.547 51.446 52.037 -0.073 0.000 0.691 13 A CB 0.972 19.985 19.000 0.022 0.000 1.291 13 A HN 0.260 nan 8.150 nan 0.000 0.404 14 F N 0.663 120.670 119.950 0.096 0.000 2.443 14 F HA 0.460 4.987 4.527 -0.000 0.000 0.353 14 F C 0.357 176.243 175.800 0.144 0.000 1.101 14 F CA 0.180 58.286 58.000 0.176 0.000 1.226 14 F CB 1.386 40.615 39.000 0.383 0.000 1.140 14 F HN 0.200 nan 8.300 nan 0.000 0.557 15 V N 5.004 125.079 119.914 0.269 0.000 2.409 15 V HA 0.333 4.453 4.120 0.000 0.000 0.290 15 V C -2.094 174.052 176.094 0.087 0.000 1.017 15 V CA -1.886 60.508 62.300 0.157 0.000 0.841 15 V CB 1.328 33.202 31.823 0.085 0.000 1.003 15 V HN 0.542 nan 8.190 nan 0.000 0.426 16 P HA 0.191 nan 4.420 nan 0.000 0.274 16 P C 0.498 178.025 177.300 0.378 0.000 1.256 16 P CA -0.150 63.049 63.100 0.165 0.000 0.795 16 P CB 1.464 33.229 31.700 0.108 0.000 1.038 17 S N -1.336 114.594 115.700 0.383 0.000 2.506 17 S HA 0.171 4.641 4.470 0.000 0.000 0.219 17 S C 0.364 175.151 174.600 0.311 0.000 1.031 17 S CA -0.118 58.327 58.200 0.409 0.000 0.911 17 S CB -0.012 63.356 63.200 0.280 0.000 0.812 17 S HN 0.506 nan 8.310 nan 0.000 0.497 18 E N 0.619 121.007 120.200 0.314 0.000 2.224 18 E HA 0.628 4.978 4.350 0.000 0.000 0.265 18 E C -1.513 175.254 176.600 0.278 0.000 0.878 18 E CA -0.812 55.676 56.400 0.148 0.000 0.759 18 E CB 1.871 31.608 29.700 0.061 0.000 1.164 18 E HN 0.525 nan 8.360 nan 0.000 0.414 19 F N -1.107 118.895 119.950 0.086 0.000 2.773 19 F HA 0.655 5.182 4.527 -0.001 0.000 0.314 19 F C -0.999 174.839 175.800 0.063 0.000 1.160 19 F CA -0.989 57.050 58.000 0.064 0.000 0.920 19 F CB 1.160 40.193 39.000 0.055 0.000 1.323 19 F HN 0.095 nan 8.300 nan 0.000 0.457 20 S N 1.389 117.211 115.700 0.202 0.000 2.536 20 S HA 0.894 5.364 4.470 0.000 0.000 0.298 20 S C -0.802 173.895 174.600 0.162 0.000 1.083 20 S CA -0.686 57.572 58.200 0.096 0.000 0.995 20 S CB 1.902 65.141 63.200 0.066 0.000 1.058 20 S HN 0.862 nan 8.310 nan 0.000 0.488 21 I N -1.644 118.982 120.570 0.094 0.000 3.074 21 I HA 0.725 4.895 4.170 0.000 0.000 0.310 21 I C -0.553 175.584 176.117 0.033 0.000 1.153 21 I CA -0.898 60.449 61.300 0.078 0.000 0.993 21 I CB 2.069 40.121 38.000 0.086 0.000 1.237 21 I HN 0.427 nan 8.210 nan 0.000 0.443 22 S N 2.324 118.035 115.700 0.019 0.000 2.632 22 S HA 0.502 4.972 4.470 0.000 0.000 0.271 22 S C -2.522 172.074 174.600 -0.007 0.000 1.260 22 S CA -1.011 57.194 58.200 0.008 0.000 1.010 22 S CB 0.535 63.738 63.200 0.004 0.000 0.965 22 S HN 0.506 nan 8.310 nan 0.000 0.534 23 P HA 0.195 nan 4.420 nan 0.000 0.265 23 P C 0.897 178.183 177.300 -0.024 0.000 1.193 23 P CA 0.871 63.963 63.100 -0.014 0.000 0.765 23 P CB 0.136 31.836 31.700 0.000 0.000 0.823 24 G N 1.495 110.273 108.800 -0.038 0.000 2.189 24 G HA2 -0.322 3.638 3.960 0.000 0.000 0.267 24 G HA3 -0.322 3.638 3.960 0.000 0.000 0.267 24 G C 0.269 175.140 174.900 -0.048 0.000 0.975 24 G CA 0.153 45.227 45.100 -0.044 0.000 0.644 24 G HN 0.648 nan 8.290 nan 0.000 0.537 25 E N 0.518 120.691 120.200 -0.045 0.000 2.414 25 E HA 0.351 4.701 4.350 0.000 0.000 0.263 25 E C 0.577 177.135 176.600 -0.069 0.000 1.000 25 E CA -0.201 56.170 56.400 -0.048 0.000 0.914 25 E CB 0.302 29.983 29.700 -0.030 0.000 0.948 25 E HN 0.361 nan 8.360 nan 0.000 0.444 26 K N 4.389 124.740 120.400 -0.082 0.000 2.143 26 K HA 0.316 4.636 4.320 0.000 0.000 0.272 26 K C -0.742 175.770 176.600 -0.146 0.000 1.001 26 K CA -0.502 55.718 56.287 -0.111 0.000 0.915 26 K CB 0.695 33.127 32.500 -0.114 0.000 1.047 26 K HN 0.477 nan 8.250 nan 0.000 0.458 27 I N 3.951 124.407 120.570 -0.189 0.000 2.362 27 I HA 0.219 4.389 4.170 0.000 0.000 0.289 27 I C -0.777 175.111 176.117 -0.381 0.000 0.994 27 I CA -1.152 59.946 61.300 -0.337 0.000 1.158 27 I CB 1.880 39.634 38.000 -0.409 0.000 1.315 27 I HN 0.208 nan 8.210 nan 0.000 0.451 28 V N 7.003 126.686 119.914 -0.385 0.000 2.328 28 V HA 0.339 4.459 4.120 0.000 0.000 0.278 28 V C -0.330 175.603 176.094 -0.268 0.000 1.021 28 V CA -0.428 61.724 62.300 -0.248 0.000 0.838 28 V CB 0.855 32.592 31.823 -0.145 0.000 0.999 28 V HN 0.397 nan 8.190 nan 0.000 0.447 29 F N 5.180 125.144 119.950 0.023 0.000 2.411 29 F HA 0.491 5.017 4.527 -0.001 0.000 0.355 29 F C 0.593 176.443 175.800 0.084 0.000 1.117 29 F CA -0.290 57.763 58.000 0.088 0.000 1.139 29 F CB 1.089 40.201 39.000 0.186 0.000 1.120 29 F HN 0.407 nan 8.300 nan 0.000 0.493 30 K N 2.758 123.290 120.400 0.221 0.000 2.397 30 K HA 0.376 4.696 4.320 0.000 0.000 0.253 30 K C -1.083 175.598 176.600 0.134 0.000 0.932 30 K CA -0.994 55.374 56.287 0.135 0.000 0.795 30 K CB 1.346 33.884 32.500 0.064 0.000 1.159 30 K HN 0.335 nan 8.250 nan 0.000 0.424 31 N N 2.374 121.135 118.700 0.102 0.000 2.414 31 N HA -0.062 4.678 4.740 0.000 0.000 0.268 31 N C -0.175 175.413 175.510 0.131 0.000 1.286 31 N CA 0.397 53.509 53.050 0.102 0.000 0.896 31 N CB 0.659 39.074 38.487 -0.121 0.000 1.093 31 N HN 0.838 nan 8.380 nan 0.000 0.480 32 N N 2.279 121.165 118.700 0.309 0.000 2.742 32 N HA 0.339 5.079 4.740 0.000 0.000 0.233 32 N C -1.165 174.609 175.510 0.439 0.000 1.033 32 N CA 0.362 53.575 53.050 0.272 0.000 0.993 32 N CB 0.494 39.075 38.487 0.158 0.000 1.544 32 N HN 0.465 nan 8.380 nan 0.000 0.459 33 A N -1.873 121.198 122.820 0.418 0.000 2.589 33 A HA 0.578 4.899 4.320 0.000 0.000 0.296 33 A C 0.361 177.932 177.584 -0.021 0.000 1.062 33 A CA -0.229 51.876 52.037 0.112 0.000 0.686 33 A CB 0.755 19.783 19.000 0.048 0.000 1.282 33 A HN 0.799 nan 8.150 nan 0.000 0.404 34 G N 0.151 108.659 108.800 -0.487 0.000 2.153 34 G HA2 -0.141 3.819 3.960 0.000 0.000 0.252 34 G HA3 -0.141 3.819 3.960 0.000 0.000 0.252 34 G C 0.136 174.639 174.900 -0.661 0.000 0.994 34 G CA 0.732 45.567 45.100 -0.441 0.000 0.698 34 G HN 1.949 nan 8.290 nan 0.000 0.521 35 F N -0.106 119.590 119.950 -0.422 0.000 2.480 35 F HA 0.656 5.183 4.527 0.001 0.000 0.319 35 F C -1.117 174.535 175.800 -0.247 0.000 1.230 35 F CA -2.727 54.946 58.000 -0.545 0.000 1.285 35 F CB -0.999 37.895 39.000 -0.176 0.000 1.208 35 F HN -0.013 nan 8.300 nan 0.000 0.579 36 P HA 0.201 nan 4.420 nan 0.000 0.269 36 P C -0.969 176.304 177.300 -0.045 0.000 1.215 36 P CA 0.235 63.384 63.100 0.082 0.000 0.780 36 P CB 0.438 32.169 31.700 0.052 0.000 0.898 37 H N 0.849 120.008 119.070 0.148 0.000 2.946 37 H HA 0.488 5.044 4.556 -0.000 0.000 0.365 37 H C -0.039 175.292 175.328 0.005 0.000 1.197 37 H CA -0.438 55.665 56.048 0.091 0.000 1.131 37 H CB 2.119 31.945 29.762 0.106 0.000 1.849 37 H HN 0.515 nan 8.280 nan 0.000 0.555 38 N N 0.207 118.975 118.700 0.113 0.000 3.204 38 N HA 0.399 5.139 4.740 0.000 0.000 0.285 38 N C -1.575 173.880 175.510 -0.093 0.000 1.536 38 N CA -0.645 52.379 53.050 -0.043 0.000 0.832 38 N CB 1.158 39.587 38.487 -0.095 0.000 1.645 38 N HN 0.310 nan 8.380 nan 0.000 0.586 39 I N -0.009 120.385 120.570 -0.294 0.000 2.468 39 I HA 0.449 4.619 4.170 0.000 0.000 0.285 39 I C -1.023 174.815 176.117 -0.465 0.000 1.039 39 I CA -0.685 60.356 61.300 -0.433 0.000 1.074 39 I CB 1.888 39.407 38.000 -0.802 0.000 1.228 39 I HN 0.363 nan 8.210 nan 0.000 0.436 40 V N 6.089 125.693 119.914 -0.516 0.000 2.588 40 V HA 0.469 4.589 4.120 0.000 0.000 0.304 40 V C -0.461 175.286 176.094 -0.579 0.000 1.042 40 V CA -0.706 61.288 62.300 -0.510 0.000 0.877 40 V CB 1.713 33.138 31.823 -0.663 0.000 0.996 40 V HN 0.359 nan 8.190 nan 0.000 0.425 41 F N 2.166 121.995 119.950 -0.202 0.000 2.396 41 F HA 0.317 4.844 4.527 0.001 0.000 0.343 41 F C 0.840 176.637 175.800 -0.005 0.000 1.104 41 F CA -0.202 57.784 58.000 -0.025 0.000 1.161 41 F CB 0.858 39.920 39.000 0.104 0.000 1.146 41 F HN 0.462 nan 8.300 nan 0.000 0.522 42 D N 3.402 123.962 120.400 0.266 0.000 2.346 42 D HA -0.041 4.599 4.640 0.000 0.000 0.260 42 D C 1.186 177.608 176.300 0.203 0.000 1.252 42 D CA 0.087 54.258 54.000 0.286 0.000 0.895 42 D CB 0.635 41.605 40.800 0.283 0.000 1.097 42 D HN 0.781 nan 8.370 nan 0.000 0.489 43 E N 2.635 122.932 120.200 0.163 0.000 2.160 43 E HA -0.223 4.127 4.350 0.000 0.000 0.195 43 E C 0.216 176.854 176.600 0.064 0.000 0.991 43 E CA 1.103 57.563 56.400 0.101 0.000 0.810 43 E CB 0.096 29.847 29.700 0.084 0.000 0.742 43 E HN 0.369 nan 8.360 nan 0.000 0.466 44 D N 0.050 120.491 120.400 0.068 0.000 2.339 44 D HA 0.069 4.709 4.640 0.000 0.000 0.217 44 D C 0.250 176.567 176.300 0.030 0.000 1.050 44 D CA 0.284 54.307 54.000 0.038 0.000 0.856 44 D CB 0.741 41.562 40.800 0.035 0.000 0.922 44 D HN 0.008 nan 8.370 nan 0.000 0.518 45 S N 0.466 116.195 115.700 0.049 0.000 2.794 45 S HA 0.262 4.732 4.470 0.000 0.000 0.244 45 S C 0.028 174.634 174.600 0.010 0.000 1.045 45 S CA -0.531 57.689 58.200 0.032 0.000 1.114 45 S CB 0.052 63.291 63.200 0.064 0.000 1.085 45 S HN 0.231 nan 8.310 nan 0.000 0.488 46 I N -2.176 118.352 120.570 -0.069 0.000 3.145 46 I HA 0.743 4.913 4.170 0.000 0.000 0.313 46 I C -2.923 173.007 176.117 -0.312 0.000 1.122 46 I CA -3.117 58.012 61.300 -0.287 0.000 0.987 46 I CB 0.994 38.845 38.000 -0.247 0.000 1.236 46 I HN -0.166 nan 8.210 nan 0.000 0.453 47 P HA 0.071 nan 4.420 nan 0.000 0.265 47 P C -0.420 176.780 177.300 -0.167 0.000 1.187 47 P CA 0.196 63.126 63.100 -0.284 0.000 0.766 47 P CB 0.459 31.972 31.700 -0.312 0.000 0.820 48 S N 1.739 117.379 115.700 -0.100 0.000 2.552 48 S HA 0.306 4.776 4.470 0.000 0.000 0.289 48 S C 1.594 176.164 174.600 -0.050 0.000 1.304 48 S CA 1.169 59.332 58.200 -0.061 0.000 1.063 48 S CB -0.412 62.763 63.200 -0.042 0.000 0.848 48 S HN 0.900 nan 8.310 nan 0.000 0.499 49 G N 1.906 110.684 108.800 -0.037 0.000 2.205 49 G HA2 -0.251 3.709 3.960 0.000 0.000 0.261 49 G HA3 -0.251 3.709 3.960 0.000 0.000 0.261 49 G C 0.172 175.058 174.900 -0.024 0.000 0.980 49 G CA 0.083 45.169 45.100 -0.024 0.000 0.632 49 G HN 0.744 nan 8.290 nan 0.000 0.533 50 V N 1.682 121.573 119.914 -0.039 0.000 2.572 50 V HA 0.362 4.482 4.120 0.000 0.000 0.291 50 V C 0.540 176.625 176.094 -0.016 0.000 1.039 50 V CA -0.100 62.183 62.300 -0.028 0.000 1.055 50 V CB 1.618 33.410 31.823 -0.052 0.000 0.969 50 V HN 0.355 nan 8.190 nan 0.000 0.482 51 D N 4.017 124.414 120.400 -0.004 0.000 2.352 51 D HA 0.327 4.967 4.640 0.000 0.000 0.245 51 D C 0.898 177.204 176.300 0.009 0.000 1.224 51 D CA 0.178 54.181 54.000 0.005 0.000 0.879 51 D CB 1.645 42.450 40.800 0.008 0.000 1.057 51 D HN 0.598 nan 8.370 nan 0.000 0.491 52 A N 3.121 125.955 122.820 0.024 0.000 2.070 52 A HA -0.156 4.164 4.320 0.000 0.000 0.220 52 A C 2.135 179.754 177.584 0.058 0.000 1.159 52 A CA 1.682 53.747 52.037 0.047 0.000 0.656 52 A CB -0.425 18.627 19.000 0.087 0.000 0.800 52 A HN 0.603 nan 8.150 nan 0.000 0.453 53 S N -0.166 115.563 115.700 0.048 0.000 2.423 53 S HA -0.126 4.344 4.470 0.000 0.000 0.231 53 S C 1.743 176.382 174.600 0.064 0.000 1.014 53 S CA 1.371 59.603 58.200 0.054 0.000 0.965 53 S CB -0.310 62.914 63.200 0.040 0.000 0.785 53 S HN 0.607 nan 8.310 nan 0.000 0.495 54 K N 0.945 121.373 120.400 0.046 0.000 2.217 54 K HA 0.161 4.481 4.320 0.000 0.000 0.202 54 K C 1.732 178.368 176.600 0.060 0.000 1.051 54 K CA 1.453 57.765 56.287 0.042 0.000 0.952 54 K CB -0.256 32.252 32.500 0.013 0.000 0.736 54 K HN 0.775 nan 8.250 nan 0.000 0.453 55 I N -3.338 117.264 120.570 0.054 0.000 4.154 55 I HA 0.163 4.333 4.170 0.000 0.000 0.334 55 I C -0.199 176.123 176.117 0.341 0.000 1.371 55 I CA -0.558 60.774 61.300 0.054 0.000 1.110 55 I CB 0.905 38.733 38.000 -0.287 0.000 1.085 55 I HN -0.208 nan 8.210 nan 0.000 0.398 56 S N 0.918 116.807 115.700 0.315 0.000 2.638 56 S HA 0.659 5.129 4.470 0.000 0.000 0.302 56 S C -0.269 174.309 174.600 -0.036 0.000 1.096 56 S CA -0.822 57.526 58.200 0.247 0.000 0.953 56 S CB 1.828 65.136 63.200 0.180 0.000 1.107 56 S HN 0.097 nan 8.310 nan 0.000 0.503 57 M N 1.789 121.131 119.600 -0.430 0.000 2.226 57 M HA 0.227 4.707 4.480 0.000 0.000 0.324 57 M C 0.874 177.074 176.300 -0.166 0.000 1.112 57 M CA -0.088 54.977 55.300 -0.391 0.000 1.176 57 M CB 0.590 32.850 32.600 -0.567 0.000 1.430 57 M HN 0.739 nan 8.290 nan 0.000 0.462 58 S N 0.443 116.082 115.700 -0.103 0.000 2.579 58 S HA 0.002 4.472 4.470 0.000 0.000 0.275 58 S C 1.107 175.671 174.600 -0.061 0.000 1.345 58 S CA -0.338 57.830 58.200 -0.052 0.000 1.031 58 S CB 0.467 63.651 63.200 -0.027 0.000 0.892 58 S HN 0.713 nan 8.310 nan 0.000 0.529 59 E N 2.277 122.463 120.200 -0.024 0.000 2.160 59 E HA -0.201 4.149 4.350 0.000 0.000 0.195 59 E C 0.960 177.553 176.600 -0.013 0.000 0.991 59 E CA 1.420 57.818 56.400 -0.002 0.000 0.810 59 E CB -0.202 29.521 29.700 0.039 0.000 0.742 59 E HN 0.643 nan 8.360 nan 0.000 0.466 60 E N 1.022 121.213 120.200 -0.014 0.000 2.489 60 E HA 0.058 4.408 4.350 0.000 0.000 0.193 60 E C -0.524 176.062 176.600 -0.023 0.000 1.057 60 E CA 0.320 56.712 56.400 -0.014 0.000 0.866 60 E CB 0.096 29.792 29.700 -0.007 0.000 0.916 60 E HN 0.251 nan 8.360 nan 0.000 0.500 61 D N 0.180 120.556 120.400 -0.040 0.000 2.225 61 D HA 0.364 5.004 4.640 0.000 0.000 0.249 61 D C 0.027 176.297 176.300 -0.050 0.000 1.052 61 D CA -0.217 53.756 54.000 -0.045 0.000 0.909 61 D CB 1.508 42.267 40.800 -0.067 0.000 1.186 61 D HN -0.041 nan 8.370 nan 0.000 0.431 62 L N 0.681 121.885 121.223 -0.031 0.000 2.371 62 L HA 0.440 4.780 4.340 0.000 0.000 0.262 62 L C -0.585 176.281 176.870 -0.006 0.000 1.006 62 L CA -1.007 53.823 54.840 -0.017 0.000 0.818 62 L CB 1.986 44.043 42.059 -0.004 0.000 1.354 62 L HN 0.079 nan 8.230 nan 0.000 0.415 63 L N 2.131 123.363 121.223 0.015 0.000 2.255 63 L HA 0.363 4.703 4.340 0.000 0.000 0.289 63 L C 0.599 177.466 176.870 -0.004 0.000 1.046 63 L CA -0.121 54.724 54.840 0.009 0.000 0.816 63 L CB 0.510 42.593 42.059 0.038 0.000 1.197 63 L HN 0.721 nan 8.230 nan 0.000 0.427 64 N N 1.630 120.306 118.700 -0.039 0.000 2.200 64 N HA 0.307 5.047 4.740 0.000 0.000 0.224 64 N C -0.016 175.411 175.510 -0.138 0.000 1.179 64 N CA -0.333 52.714 53.050 -0.005 0.000 0.877 64 N CB 1.272 39.788 38.487 0.048 0.000 1.072 64 N HN 0.516 nan 8.380 nan 0.000 0.519 65 A N 0.932 123.557 122.820 -0.325 0.000 2.413 65 A HA 0.375 4.695 4.320 0.000 0.000 0.307 65 A C -0.310 176.799 177.584 -0.791 0.000 1.087 65 A CA -0.704 51.046 52.037 -0.479 0.000 0.750 65 A CB 1.726 20.611 19.000 -0.192 0.000 1.296 65 A HN 0.024 nan 8.150 nan 0.000 0.423 66 K N 0.282 120.179 120.400 -0.839 0.000 2.484 66 K HA 0.248 4.568 4.320 0.000 0.000 0.280 66 K C 1.279 177.726 176.600 -0.254 0.000 1.013 66 K CA 1.733 57.694 56.287 -0.543 0.000 1.029 66 K CB 0.215 32.659 32.500 -0.092 0.000 0.902 66 K HN 1.753 nan 8.250 nan 0.000 0.481 67 G N 2.897 111.599 108.800 -0.164 0.000 2.179 67 G HA2 -0.275 3.685 3.960 0.000 0.000 0.260 67 G HA3 -0.275 3.685 3.960 0.000 0.000 0.260 67 G C -0.007 174.857 174.900 -0.060 0.000 0.977 67 G CA 0.259 45.315 45.100 -0.074 0.000 0.641 67 G HN 0.706 nan 8.290 nan 0.000 0.533 68 E N 1.454 121.598 120.200 -0.093 0.000 2.442 68 E HA 0.393 4.743 4.350 0.000 0.000 0.262 68 E C 0.840 177.459 176.600 0.032 0.000 1.004 68 E CA 1.049 57.430 56.400 -0.032 0.000 0.928 68 E CB 0.467 30.140 29.700 -0.045 0.000 0.937 68 E HN 0.534 nan 8.360 nan 0.000 0.446 69 T N -0.406 114.192 114.554 0.074 0.000 2.930 69 T HA 0.596 4.946 4.350 0.000 0.000 0.290 69 T C -0.916 173.923 174.700 0.231 0.000 1.052 69 T CA -0.873 61.307 62.100 0.133 0.000 1.017 69 T CB 1.063 69.973 68.868 0.069 0.000 1.137 69 T HN 0.338 nan 8.240 nan 0.000 0.511 70 F N 0.793 120.821 119.950 0.131 0.000 2.529 70 F HA 0.656 5.183 4.527 -0.001 0.000 0.320 70 F C -0.827 175.086 175.800 0.189 0.000 1.118 70 F CA -0.928 57.157 58.000 0.141 0.000 0.915 70 F CB 1.764 40.843 39.000 0.132 0.000 1.161 70 F HN 0.764 nan 8.300 nan 0.000 0.445 71 E N 4.163 124.075 120.200 -0.481 0.000 2.207 71 E HA 0.722 5.072 4.350 0.000 0.000 0.270 71 E C -1.555 174.707 176.600 -0.562 0.000 0.927 71 E CA -1.121 55.053 56.400 -0.378 0.000 0.799 71 E CB 2.934 32.499 29.700 -0.225 0.000 1.172 71 E HN 0.466 nan 8.360 nan 0.000 0.404 72 V N 0.779 120.511 119.914 -0.303 0.000 3.012 72 V HA 0.779 4.899 4.120 0.000 0.000 0.307 72 V C -1.669 174.341 176.094 -0.140 0.000 1.166 72 V CA -0.547 61.619 62.300 -0.223 0.000 0.974 72 V CB 1.962 33.723 31.823 -0.104 0.000 1.040 72 V HN 0.817 nan 8.190 nan 0.000 0.428 73 A N 6.250 128.992 122.820 -0.131 0.000 2.342 73 A HA 0.901 5.221 4.320 0.000 0.000 0.323 73 A C -1.200 176.303 177.584 -0.135 0.000 1.125 73 A CA -0.620 51.347 52.037 -0.116 0.000 0.785 73 A CB 1.145 20.089 19.000 -0.093 0.000 1.221 73 A HN 0.845 nan 8.150 nan 0.000 0.463 74 L N 2.039 123.163 121.223 -0.166 0.000 2.325 74 L HA 0.474 4.814 4.340 0.000 0.000 0.278 74 L C 0.902 177.710 176.870 -0.103 0.000 1.023 74 L CA -0.492 54.221 54.840 -0.212 0.000 0.811 74 L CB 2.103 43.874 42.059 -0.481 0.000 1.249 74 L HN 0.898 nan 8.230 nan 0.000 0.431 75 S N -0.287 115.391 115.700 -0.036 0.000 2.731 75 S HA 0.110 4.580 4.470 0.000 0.000 0.244 75 S C 0.569 175.199 174.600 0.051 0.000 1.084 75 S CA -0.449 57.751 58.200 0.000 0.000 0.877 75 S CB 0.003 63.202 63.200 -0.002 0.000 0.798 75 S HN 0.629 nan 8.310 nan 0.000 0.496 76 N N 3.134 121.897 118.700 0.106 0.000 2.492 76 N HA 0.111 4.851 4.740 0.000 0.000 0.262 76 N C -0.564 175.059 175.510 0.189 0.000 1.202 76 N CA 0.198 53.320 53.050 0.120 0.000 0.926 76 N CB 0.543 39.083 38.487 0.087 0.000 1.078 76 N HN 0.305 nan 8.380 nan 0.000 0.454 77 K N 1.482 121.949 120.400 0.112 0.000 2.258 77 K HA 0.441 4.761 4.320 0.000 0.000 0.264 77 K C 0.787 177.451 176.600 0.106 0.000 1.007 77 K CA -0.391 55.967 56.287 0.118 0.000 0.941 77 K CB 0.847 33.384 32.500 0.062 0.000 0.966 77 K HN 0.851 nan 8.250 nan 0.000 0.480 78 G N 1.018 109.897 108.800 0.132 0.000 2.334 78 G HA2 -0.081 3.879 3.960 0.000 0.000 0.315 78 G HA3 -0.081 3.879 3.960 0.000 0.000 0.315 78 G C -1.657 173.332 174.900 0.148 0.000 1.284 78 G CA -0.923 44.212 45.100 0.058 0.000 0.985 78 G HN 0.471 nan 8.290 nan 0.000 0.504 79 E N -0.383 119.845 120.200 0.046 0.000 2.191 79 E HA 0.558 4.908 4.350 0.000 0.000 0.278 79 E C -1.415 175.231 176.600 0.078 0.000 0.972 79 E CA -0.442 56.030 56.400 0.120 0.000 0.804 79 E CB 1.680 31.405 29.700 0.043 0.000 1.110 79 E HN 0.366 nan 8.360 nan 0.000 0.394 80 Y N 0.507 120.864 120.300 0.096 0.000 2.331 80 Y HA 0.242 4.792 4.550 -0.001 0.000 0.334 80 Y C 0.034 176.069 175.900 0.226 0.000 0.960 80 Y CA -0.778 57.457 58.100 0.225 0.000 1.130 80 Y CB 1.955 40.645 38.460 0.384 0.000 1.164 80 Y HN 0.300 nan 8.280 nan 0.000 0.458 81 S N 4.859 120.742 115.700 0.306 0.000 2.508 81 S HA 0.732 5.202 4.470 0.000 0.000 0.284 81 S C -0.830 173.850 174.600 0.134 0.000 1.192 81 S CA -0.613 57.649 58.200 0.103 0.000 1.070 81 S CB 0.163 63.393 63.200 0.050 0.000 1.004 81 S HN 0.512 nan 8.310 nan 0.000 0.493 82 F N 1.030 120.872 119.950 -0.180 0.000 2.650 82 F HA 0.905 5.432 4.527 0.001 0.000 0.320 82 F C -1.001 174.668 175.800 -0.218 0.000 1.091 82 F CA -1.496 56.210 58.000 -0.489 0.000 0.962 82 F CB 1.006 39.295 39.000 -1.184 0.000 1.363 82 F HN 0.608 nan 8.300 nan 0.000 0.482 83 Y N -0.892 119.420 120.300 0.020 0.000 2.638 83 Y HA 0.596 5.146 4.550 0.001 0.000 0.335 83 Y C -1.447 174.619 175.900 0.277 0.000 1.155 83 Y CA -2.379 55.813 58.100 0.153 0.000 1.046 83 Y CB 0.660 39.157 38.460 0.061 0.000 1.303 83 Y HN 1.046 nan 8.280 nan 0.000 0.460 84 C N 3.023 122.638 119.300 0.525 0.000 2.325 84 C HA 0.465 4.925 4.460 0.000 0.000 0.347 84 C C 1.693 176.891 174.990 0.346 0.000 1.263 84 C CA 0.533 59.740 59.018 0.316 0.000 1.806 84 C CB -0.550 27.321 27.740 0.218 0.000 2.405 84 C HN 1.004 nan 8.230 nan 0.000 0.537 85 S N 6.157 122.004 115.700 0.246 0.000 2.348 85 S HA -0.074 4.396 4.470 0.000 0.000 0.221 85 S C -0.543 174.092 174.600 0.059 0.000 1.033 85 S CA 1.670 60.020 58.200 0.250 0.000 1.010 85 S CB -1.497 61.816 63.200 0.187 0.000 0.891 85 S HN 0.841 nan 8.310 nan 0.000 0.442 86 P HA -0.035 nan 4.420 nan 0.000 0.223 86 P C 0.174 177.294 177.300 -0.299 0.000 1.151 86 P CA 1.265 64.211 63.100 -0.257 0.000 0.787 86 P CB -0.328 31.125 31.700 -0.413 0.000 0.788 87 H N -1.680 117.446 119.070 0.092 0.000 2.674 87 H HA 0.222 4.778 4.556 0.000 0.000 0.274 87 H C 2.084 177.455 175.328 0.072 0.000 1.121 87 H CA -0.271 55.821 56.048 0.073 0.000 1.132 87 H CB 0.354 30.169 29.762 0.088 0.000 1.606 87 H HN 0.081 nan 8.280 nan 0.000 0.558 88 Q N 0.998 120.882 119.800 0.140 0.000 2.096 88 Q HA -0.131 4.209 4.340 0.000 0.000 0.204 88 Q C 2.293 178.317 176.000 0.041 0.000 0.982 88 Q CA 1.785 57.639 55.803 0.084 0.000 0.850 88 Q CB -0.151 28.535 28.738 -0.087 0.000 0.901 88 Q HN 0.601 nan 8.270 nan 0.000 0.422 89 G N -0.113 108.704 108.800 0.028 0.000 2.443 89 G HA2 -0.158 3.802 3.960 0.000 0.000 0.219 89 G HA3 -0.158 3.802 3.960 0.000 0.000 0.219 89 G C 1.344 176.264 174.900 0.033 0.000 1.131 89 G CA 0.613 45.720 45.100 0.013 0.000 0.775 89 G HN 0.475 nan 8.290 nan 0.000 0.547 90 A N -0.270 122.591 122.820 0.068 0.000 2.209 90 A HA 0.417 4.737 4.320 0.000 0.000 0.212 90 A C 2.061 179.671 177.584 0.044 0.000 1.158 90 A CA 1.504 53.575 52.037 0.056 0.000 0.742 90 A CB -0.465 18.580 19.000 0.075 0.000 0.790 90 A HN 1.589 nan 8.150 nan 0.000 0.472 91 G N -2.087 106.747 108.800 0.056 0.000 2.159 91 G HA2 -0.239 3.721 3.960 0.000 0.000 0.227 91 G HA3 -0.239 3.721 3.960 0.000 0.000 0.227 91 G C 0.269 175.223 174.900 0.090 0.000 0.986 91 G CA 0.202 45.335 45.100 0.054 0.000 0.651 91 G HN 0.554 nan 8.290 nan 0.000 0.523 92 M N 1.787 121.460 119.600 0.121 0.000 3.011 92 M HA 0.498 4.978 4.480 0.000 0.000 0.292 92 M C 0.452 176.973 176.300 0.367 0.000 1.440 92 M CA -0.227 55.167 55.300 0.156 0.000 1.552 92 M CB -0.018 32.617 32.600 0.058 0.000 1.187 92 M HN 0.602 nan 8.290 nan 0.000 0.520 93 V N 0.910 121.031 119.914 0.345 0.000 3.078 93 V HA 1.115 5.235 4.120 0.000 0.000 0.311 93 V C -0.386 175.647 176.094 -0.102 0.000 1.138 93 V CA -0.445 61.948 62.300 0.155 0.000 1.007 93 V CB 1.608 33.453 31.823 0.038 0.000 1.045 93 V HN 0.648 nan 8.190 nan 0.000 0.432 94 G N 1.106 109.413 108.800 -0.821 0.000 2.687 94 G HA2 0.722 4.682 3.960 0.000 0.000 0.291 94 G HA3 0.722 4.682 3.960 0.000 0.000 0.291 94 G C -1.813 172.380 174.900 -1.177 0.000 1.420 94 G CA -0.844 43.593 45.100 -1.105 0.000 0.796 94 G HN 1.045 nan 8.290 nan 0.000 0.485 95 K N -0.541 119.460 120.400 -0.664 0.000 2.553 95 K HA 0.587 4.907 4.320 0.000 0.000 0.250 95 K C -1.889 174.561 176.600 -0.250 0.000 0.953 95 K CA -0.674 55.416 56.287 -0.328 0.000 0.800 95 K CB 2.731 35.124 32.500 -0.178 0.000 1.243 95 K HN 0.608 nan 8.250 nan 0.000 0.435 96 V N 3.127 122.985 119.914 -0.094 0.000 2.628 96 V HA 0.614 4.734 4.120 0.000 0.000 0.306 96 V C -1.193 174.887 176.094 -0.024 0.000 1.045 96 V CA -0.080 62.025 62.300 -0.324 0.000 0.905 96 V CB 2.052 33.601 31.823 -0.457 0.000 0.997 96 V HN 0.886 nan 8.190 nan 0.000 0.436 97 T N 5.871 120.386 114.554 -0.065 0.000 2.779 97 T HA 0.511 4.861 4.350 0.000 0.000 0.280 97 T C -0.551 174.169 174.700 0.033 0.000 0.987 97 T CA -0.297 61.831 62.100 0.046 0.000 0.966 97 T CB 1.347 70.232 68.868 0.028 0.000 0.933 97 T HN 0.534 nan 8.240 nan 0.000 0.442 98 V N 5.861 125.832 119.914 0.095 0.000 2.364 98 V HA 0.445 4.565 4.120 0.000 0.000 0.272 98 V C -0.003 176.132 176.094 0.069 0.000 1.036 98 V CA -0.847 61.489 62.300 0.060 0.000 0.880 98 V CB 0.261 32.125 31.823 0.069 0.000 0.991 98 V HN 0.965 nan 8.190 nan 0.000 0.460 99 N N 0.000 118.726 118.700 0.044 0.000 1.763 99 N HA 0.000 4.740 4.740 0.000 0.000 0.220 99 N CA 0.000 53.072 53.050 0.038 0.000 0.885 99 N CB 0.000 38.507 38.487 0.034 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667