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 1pnd_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 0.000 175.927 176.117 -0.316 0.000 1.063 1 I CA 0.000 61.156 61.300 -0.240 0.000 1.566 1 I CB 0.000 37.814 38.000 -0.310 0.000 1.214 2 D N 6.974 127.213 120.400 -0.267 0.000 2.198 2 D HA 0.484 5.124 4.640 0.000 0.000 0.245 2 D C -0.772 175.352 176.300 -0.293 0.000 1.079 2 D CA -0.033 53.820 54.000 -0.245 0.000 0.854 2 D CB 2.646 43.362 40.800 -0.140 0.000 1.148 2 D HN 0.147 nan 8.370 nan 0.000 0.456 3 V N 3.585 123.321 119.914 -0.298 0.000 2.444 3 V HA 0.266 4.386 4.120 0.000 0.000 0.294 3 V C 0.373 176.488 176.094 0.035 0.000 1.022 3 V CA -0.810 61.374 62.300 -0.192 0.000 0.850 3 V CB 1.610 33.220 31.823 -0.355 0.000 0.992 3 V HN 0.348 nan 8.190 nan 0.000 0.426 4 L N 5.325 126.588 121.223 0.066 0.000 2.397 4 L HA 0.412 4.753 4.340 0.000 0.000 0.271 4 L C -0.298 176.632 176.870 0.100 0.000 1.148 4 L CA -0.248 54.643 54.840 0.085 0.000 0.825 4 L CB 0.616 42.709 42.059 0.056 0.000 1.117 4 L HN 0.451 nan 8.230 nan 0.000 0.456 5 L N 3.335 124.585 121.223 0.044 0.000 2.297 5 L HA 0.584 4.925 4.340 0.000 0.000 0.277 5 L C 0.398 177.142 176.870 -0.210 0.000 1.040 5 L CA -0.390 54.317 54.840 -0.223 0.000 0.867 5 L CB 0.688 42.660 42.059 -0.145 0.000 1.244 5 L HN 0.873 nan 8.230 nan 0.000 0.433 6 G N 2.069 110.709 108.800 -0.267 0.000 2.907 6 G HA2 0.128 4.088 3.960 0.000 0.000 0.686 6 G HA3 0.128 4.088 3.960 0.000 0.000 0.686 6 G C -0.516 174.385 174.900 0.001 0.000 1.115 6 G CA -0.460 44.595 45.100 -0.075 0.000 0.760 6 G HN 0.818 nan 8.290 nan 0.000 0.620 7 A N 1.087 123.905 122.820 -0.004 0.000 2.257 7 A HA 0.715 5.035 4.320 0.000 0.000 0.289 7 A C 1.235 178.834 177.584 0.026 0.000 1.095 7 A CA 0.514 52.561 52.037 0.017 0.000 0.836 7 A CB 0.468 19.477 19.000 0.014 0.000 1.111 7 A HN 0.725 nan 8.150 nan 0.000 0.497 8 D N 0.004 120.420 120.400 0.027 0.000 2.350 8 D HA -0.095 4.545 4.640 0.000 0.000 0.216 8 D C 0.598 176.909 176.300 0.017 0.000 0.968 8 D CA 1.549 55.565 54.000 0.028 0.000 0.894 8 D CB 0.036 40.850 40.800 0.024 0.000 0.909 8 D HN 0.675 nan 8.370 nan 0.000 0.520 9 D N -1.603 118.803 120.400 0.010 0.000 2.340 9 D HA 0.154 4.794 4.640 0.000 0.000 0.217 9 D C 1.481 177.775 176.300 -0.010 0.000 1.081 9 D CA 0.467 54.467 54.000 0.001 0.000 0.842 9 D CB -0.004 40.797 40.800 0.001 0.000 0.934 9 D HN 0.114 nan 8.370 nan 0.000 0.511 10 G N -0.155 108.638 108.800 -0.011 0.000 2.176 10 G HA2 -0.289 3.672 3.960 0.000 0.000 0.253 10 G HA3 -0.289 3.672 3.960 0.000 0.000 0.253 10 G C 0.362 175.234 174.900 -0.047 0.000 0.979 10 G CA 0.201 45.281 45.100 -0.034 0.000 0.641 10 G HN 0.409 nan 8.290 nan 0.000 0.530 11 S N 0.304 115.984 115.700 -0.033 0.000 2.560 11 S HA 0.370 4.840 4.470 0.000 0.000 0.284 11 S C 0.951 175.510 174.600 -0.069 0.000 1.327 11 S CA -0.128 58.047 58.200 -0.042 0.000 1.055 11 S CB 0.798 63.987 63.200 -0.019 0.000 0.868 11 S HN 0.415 nan 8.310 nan 0.000 0.506 12 L N 3.133 124.297 121.223 -0.099 0.000 2.384 12 L HA 0.416 4.756 4.340 0.000 0.000 0.258 12 L C 0.426 177.223 176.870 -0.122 0.000 1.266 12 L CA -0.319 54.426 54.840 -0.159 0.000 1.162 12 L CB -0.946 40.970 42.059 -0.238 0.000 1.375 12 L HN 0.680 nan 8.230 nan 0.000 0.420 13 A N 1.767 124.505 122.820 -0.137 0.000 2.556 13 A HA 0.761 5.081 4.320 0.000 0.000 0.294 13 A C -1.063 176.458 177.584 -0.105 0.000 1.091 13 A CA -0.536 51.472 52.037 -0.048 0.000 0.704 13 A CB 0.978 19.999 19.000 0.035 0.000 1.300 13 A HN 0.242 nan 8.150 nan 0.000 0.406 14 F N 0.763 120.770 119.950 0.095 0.000 2.427 14 F HA 0.480 5.007 4.527 0.000 0.000 0.352 14 F C 0.262 176.156 175.800 0.156 0.000 1.100 14 F CA 0.083 58.193 58.000 0.182 0.000 1.191 14 F CB 1.619 40.855 39.000 0.394 0.000 1.128 14 F HN 0.201 nan 8.300 nan 0.000 0.533 15 V N 5.230 125.311 119.914 0.279 0.000 2.409 15 V HA 0.345 4.465 4.120 0.000 0.000 0.290 15 V C -2.210 173.940 176.094 0.093 0.000 1.017 15 V CA -1.876 60.525 62.300 0.168 0.000 0.841 15 V CB 1.263 33.142 31.823 0.093 0.000 1.003 15 V HN 0.502 nan 8.190 nan 0.000 0.426 16 P HA 0.289 nan 4.420 nan 0.000 0.276 16 P C 0.551 178.083 177.300 0.386 0.000 1.252 16 P CA -0.350 62.859 63.100 0.183 0.000 0.802 16 P CB 1.264 33.065 31.700 0.168 0.000 1.035 17 S N -1.688 114.239 115.700 0.379 0.000 2.506 17 S HA 0.163 4.633 4.470 0.000 0.000 0.219 17 S C 0.350 175.112 174.600 0.269 0.000 1.031 17 S CA -0.034 58.398 58.200 0.388 0.000 0.911 17 S CB -0.088 63.252 63.200 0.234 0.000 0.812 17 S HN 0.458 nan 8.310 nan 0.000 0.497 18 E N 0.749 121.107 120.200 0.264 0.000 2.210 18 E HA 0.656 5.007 4.350 0.000 0.000 0.266 18 E C -1.435 175.322 176.600 0.261 0.000 0.883 18 E CA -0.869 55.598 56.400 0.111 0.000 0.761 18 E CB 1.902 31.630 29.700 0.046 0.000 1.156 18 E HN 0.514 nan 8.360 nan 0.000 0.412 19 F N -1.473 118.539 119.950 0.104 0.000 2.741 19 F HA 0.590 5.117 4.527 -0.000 0.000 0.311 19 F C -0.972 174.876 175.800 0.081 0.000 1.149 19 F CA -1.054 56.993 58.000 0.079 0.000 0.930 19 F CB 1.168 40.205 39.000 0.062 0.000 1.312 19 F HN 0.093 nan 8.300 nan 0.000 0.450 20 S N 1.918 117.727 115.700 0.181 0.000 2.503 20 S HA 0.869 5.339 4.470 0.000 0.000 0.301 20 S C -0.587 174.109 174.600 0.159 0.000 1.087 20 S CA -0.679 57.585 58.200 0.107 0.000 1.042 20 S CB 1.502 64.748 63.200 0.075 0.000 1.043 20 S HN 0.789 nan 8.310 nan 0.000 0.489 21 I N -1.268 119.371 120.570 0.115 0.000 3.239 21 I HA 0.740 4.910 4.170 0.000 0.000 0.314 21 I C -0.480 175.667 176.117 0.050 0.000 1.126 21 I CA -0.906 60.450 61.300 0.093 0.000 0.973 21 I CB 1.997 40.059 38.000 0.102 0.000 1.252 21 I HN 0.377 nan 8.210 nan 0.000 0.463 22 S N 1.726 117.445 115.700 0.031 0.000 2.654 22 S HA 0.525 4.995 4.470 0.000 0.000 0.283 22 S C -2.574 172.029 174.600 0.006 0.000 1.180 22 S CA -1.061 57.150 58.200 0.019 0.000 1.021 22 S CB 0.927 64.135 63.200 0.013 0.000 1.018 22 S HN 0.512 nan 8.310 nan 0.000 0.532 23 P HA 0.116 nan 4.420 nan 0.000 0.260 23 P C 0.857 178.148 177.300 -0.015 0.000 1.172 23 P CA 1.105 64.203 63.100 -0.003 0.000 0.760 23 P CB -0.177 31.527 31.700 0.008 0.000 0.773 24 G N 1.941 110.723 108.800 -0.030 0.000 2.179 24 G HA2 -0.297 3.663 3.960 0.000 0.000 0.260 24 G HA3 -0.297 3.663 3.960 0.000 0.000 0.260 24 G C 0.191 175.066 174.900 -0.041 0.000 0.977 24 G CA 0.124 45.202 45.100 -0.036 0.000 0.641 24 G HN 0.662 nan 8.290 nan 0.000 0.533 25 E N 1.470 121.648 120.200 -0.036 0.000 2.351 25 E HA 0.353 4.703 4.350 0.000 0.000 0.266 25 E C 1.114 177.680 176.600 -0.057 0.000 1.031 25 E CA -0.261 56.117 56.400 -0.038 0.000 0.911 25 E CB 0.216 29.905 29.700 -0.020 0.000 0.986 25 E HN 0.570 nan 8.360 nan 0.000 0.446 26 K N 4.498 124.856 120.400 -0.071 0.000 2.448 26 K HA 0.116 4.436 4.320 0.000 0.000 0.278 26 K C -0.531 175.993 176.600 -0.126 0.000 1.009 26 K CA 0.000 56.230 56.287 -0.096 0.000 0.995 26 K CB 0.509 32.951 32.500 -0.098 0.000 0.917 26 K HN 0.404 nan 8.250 nan 0.000 0.481 27 I N 3.143 123.621 120.570 -0.154 0.000 2.354 27 I HA 0.166 4.337 4.170 0.000 0.000 0.292 27 I C -0.832 175.100 176.117 -0.308 0.000 0.989 27 I CA -1.309 59.817 61.300 -0.291 0.000 1.188 27 I CB 1.942 39.755 38.000 -0.312 0.000 1.342 27 I HN 0.370 nan 8.210 nan 0.000 0.457 28 V N 6.985 126.694 119.914 -0.342 0.000 2.334 28 V HA 0.337 4.457 4.120 0.000 0.000 0.281 28 V C -0.388 175.571 176.094 -0.225 0.000 1.016 28 V CA -0.500 61.679 62.300 -0.202 0.000 0.832 28 V CB 0.837 32.586 31.823 -0.124 0.000 0.999 28 V HN 0.383 nan 8.190 nan 0.000 0.439 29 F N 4.098 124.081 119.950 0.055 0.000 2.424 29 F HA 0.469 4.995 4.527 -0.001 0.000 0.356 29 F C 0.514 176.374 175.800 0.099 0.000 1.110 29 F CA -0.124 57.944 58.000 0.113 0.000 1.161 29 F CB 0.919 40.052 39.000 0.221 0.000 1.115 29 F HN 0.316 nan 8.300 nan 0.000 0.507 30 K N 3.418 123.945 120.400 0.212 0.000 2.413 30 K HA 0.273 4.593 4.320 0.000 0.000 0.257 30 K C -0.571 176.112 176.600 0.138 0.000 0.946 30 K CA -0.884 55.484 56.287 0.134 0.000 0.823 30 K CB 0.709 33.245 32.500 0.059 0.000 1.109 30 K HN 0.443 nan 8.250 nan 0.000 0.427 31 N N 2.878 121.654 118.700 0.128 0.000 2.411 31 N HA -0.085 4.656 4.740 0.000 0.000 0.265 31 N C 0.015 175.612 175.510 0.146 0.000 1.266 31 N CA 0.536 53.687 53.050 0.170 0.000 0.889 31 N CB 0.805 39.279 38.487 -0.021 0.000 1.069 31 N HN 0.713 nan 8.380 nan 0.000 0.476 32 N N 1.773 120.644 118.700 0.284 0.000 2.782 32 N HA 0.282 5.022 4.740 0.000 0.000 0.244 32 N C -1.109 174.633 175.510 0.386 0.000 1.029 32 N CA 0.304 53.501 53.050 0.244 0.000 0.999 32 N CB 0.465 39.040 38.487 0.147 0.000 1.634 32 N HN 0.486 nan 8.380 nan 0.000 0.478 33 A N -1.706 121.342 122.820 0.381 0.000 2.572 33 A HA 0.597 4.917 4.320 0.000 0.000 0.295 33 A C 0.446 178.055 177.584 0.041 0.000 1.072 33 A CA -0.273 51.876 52.037 0.186 0.000 0.691 33 A CB 0.823 19.868 19.000 0.075 0.000 1.291 33 A HN 0.794 nan 8.150 nan 0.000 0.404 34 G N 0.104 108.664 108.800 -0.401 0.000 2.203 34 G HA2 -0.166 3.794 3.960 0.000 0.000 0.263 34 G HA3 -0.166 3.794 3.960 0.000 0.000 0.263 34 G C 0.128 174.619 174.900 -0.683 0.000 1.012 34 G CA 0.802 45.636 45.100 -0.443 0.000 0.749 34 G HN 1.966 nan 8.290 nan 0.000 0.512 35 F N -0.210 119.471 119.950 -0.447 0.000 2.539 35 F HA 0.625 5.152 4.527 0.001 0.000 0.340 35 F C -1.088 174.539 175.800 -0.289 0.000 1.185 35 F CA -2.790 54.835 58.000 -0.625 0.000 1.333 35 F CB -0.770 38.086 39.000 -0.240 0.000 1.152 35 F HN 0.005 nan 8.300 nan 0.000 0.602 36 P HA 0.258 nan 4.420 nan 0.000 0.272 36 P C -0.944 176.262 177.300 -0.156 0.000 1.230 36 P CA 0.092 63.191 63.100 -0.002 0.000 0.788 36 P CB 0.589 32.301 31.700 0.020 0.000 0.949 37 H N 0.394 119.547 119.070 0.138 0.000 2.949 37 H HA 0.477 5.033 4.556 0.000 0.000 0.356 37 H C 0.054 175.371 175.328 -0.018 0.000 1.212 37 H CA -0.404 55.685 56.048 0.068 0.000 1.136 37 H CB 1.985 31.792 29.762 0.076 0.000 1.869 37 H HN 0.508 nan 8.280 nan 0.000 0.556 38 N N -0.035 118.713 118.700 0.080 0.000 3.278 38 N HA 0.461 5.201 4.740 0.000 0.000 0.307 38 N C -1.530 173.888 175.510 -0.154 0.000 1.551 38 N CA -0.672 52.329 53.050 -0.082 0.000 0.794 38 N CB 1.198 39.597 38.487 -0.146 0.000 1.770 38 N HN 0.322 nan 8.380 nan 0.000 0.612 39 I N -0.080 120.267 120.570 -0.371 0.000 2.497 39 I HA 0.396 4.567 4.170 0.000 0.000 0.284 39 I C -1.190 174.567 176.117 -0.600 0.000 1.060 39 I CA -0.617 60.380 61.300 -0.506 0.000 1.071 39 I CB 1.957 39.386 38.000 -0.953 0.000 1.216 39 I HN 0.349 nan 8.210 nan 0.000 0.442 40 V N 6.237 125.777 119.914 -0.624 0.000 2.409 40 V HA 0.446 4.566 4.120 0.000 0.000 0.291 40 V C -0.364 175.347 176.094 -0.638 0.000 1.020 40 V CA -0.648 61.286 62.300 -0.609 0.000 0.848 40 V CB 1.437 32.783 31.823 -0.795 0.000 0.990 40 V HN 0.351 nan 8.190 nan 0.000 0.430 41 F N 2.625 122.474 119.950 -0.167 0.000 2.427 41 F HA 0.254 4.782 4.527 0.001 0.000 0.352 41 F C 0.923 176.760 175.800 0.062 0.000 1.100 41 F CA -0.176 57.843 58.000 0.031 0.000 1.191 41 F CB 0.636 39.714 39.000 0.131 0.000 1.128 41 F HN 0.466 nan 8.300 nan 0.000 0.533 42 D N 3.778 124.355 120.400 0.295 0.000 2.363 42 D HA -0.050 4.590 4.640 0.000 0.000 0.263 42 D C 1.077 177.510 176.300 0.221 0.000 1.258 42 D CA 0.047 54.233 54.000 0.310 0.000 0.907 42 D CB 0.578 41.550 40.800 0.286 0.000 1.107 42 D HN 0.773 nan 8.370 nan 0.000 0.495 43 E N 2.233 122.539 120.200 0.176 0.000 2.409 43 E HA -0.145 4.205 4.350 0.000 0.000 0.198 43 E C 0.153 176.798 176.600 0.074 0.000 1.024 43 E CA 0.627 57.098 56.400 0.119 0.000 0.861 43 E CB 0.195 29.953 29.700 0.095 0.000 0.788 43 E HN 0.321 nan 8.360 nan 0.000 0.521 44 D N 0.506 120.950 120.400 0.073 0.000 2.349 44 D HA 0.073 4.713 4.640 0.000 0.000 0.214 44 D C 0.055 176.371 176.300 0.027 0.000 1.063 44 D CA 0.249 54.272 54.000 0.038 0.000 0.847 44 D CB 0.759 41.578 40.800 0.032 0.000 0.933 44 D HN 0.012 nan 8.370 nan 0.000 0.513 45 S N 0.730 116.461 115.700 0.051 0.000 2.617 45 S HA 0.314 4.785 4.470 0.000 0.000 0.237 45 S C 0.351 174.965 174.600 0.023 0.000 1.142 45 S CA -0.551 57.669 58.200 0.034 0.000 1.167 45 S CB 0.292 63.523 63.200 0.052 0.000 1.068 45 S HN 0.249 nan 8.310 nan 0.000 0.470 46 I N -2.972 117.564 120.570 -0.058 0.000 3.095 46 I HA 0.668 4.838 4.170 0.000 0.000 0.310 46 I C -3.086 172.851 176.117 -0.300 0.000 1.196 46 I CA -3.204 57.931 61.300 -0.274 0.000 0.985 46 I CB 1.308 39.211 38.000 -0.162 0.000 1.250 46 I HN -0.222 nan 8.210 nan 0.000 0.446 47 P HA 0.091 nan 4.420 nan 0.000 0.260 47 P C 0.442 177.653 177.300 -0.149 0.000 1.185 47 P CA 0.264 63.200 63.100 -0.274 0.000 0.763 47 P CB 0.732 32.260 31.700 -0.286 0.000 0.776 48 S N 2.660 118.303 115.700 -0.094 0.000 2.440 48 S HA -0.095 4.375 4.470 0.000 0.000 0.238 48 S C 1.850 176.428 174.600 -0.036 0.000 1.010 48 S CA 1.596 59.763 58.200 -0.055 0.000 0.972 48 S CB -0.438 62.739 63.200 -0.039 0.000 0.774 48 S HN 0.735 nan 8.310 nan 0.000 0.501 49 G N 0.412 109.190 108.800 -0.037 0.000 3.126 49 G HA2 0.297 4.257 3.960 0.000 0.000 0.224 49 G HA3 0.297 4.257 3.960 0.000 0.000 0.224 49 G C 0.224 175.115 174.900 -0.015 0.000 1.142 49 G CA -0.232 44.856 45.100 -0.020 0.000 0.759 49 G HN 0.291 nan 8.290 nan 0.000 0.550 50 V N 1.478 121.376 119.914 -0.027 0.000 2.637 50 V HA 0.117 4.237 4.120 0.000 0.000 0.296 50 V C -0.115 175.983 176.094 0.007 0.000 1.046 50 V CA -0.597 61.698 62.300 -0.008 0.000 1.066 50 V CB 1.601 33.416 31.823 -0.013 0.000 0.968 50 V HN 0.187 nan 8.190 nan 0.000 0.483 51 D N 3.699 124.109 120.400 0.017 0.000 2.365 51 D HA 0.350 4.991 4.640 0.000 0.000 0.237 51 D C 0.888 177.210 176.300 0.037 0.000 1.190 51 D CA 0.095 54.111 54.000 0.026 0.000 0.867 51 D CB 1.632 42.446 40.800 0.023 0.000 1.050 51 D HN 0.590 nan 8.370 nan 0.000 0.491 52 A N 3.120 125.973 122.820 0.054 0.000 2.076 52 A HA -0.172 4.149 4.320 0.000 0.000 0.220 52 A C 2.091 179.729 177.584 0.091 0.000 1.160 52 A CA 1.801 53.891 52.037 0.087 0.000 0.653 52 A CB -0.421 18.654 19.000 0.125 0.000 0.801 52 A HN 0.606 nan 8.150 nan 0.000 0.455 53 S N -0.337 115.405 115.700 0.069 0.000 2.453 53 S HA -0.067 4.403 4.470 0.000 0.000 0.231 53 S C 1.622 176.269 174.600 0.079 0.000 1.005 53 S CA 1.123 59.366 58.200 0.071 0.000 0.949 53 S CB -0.280 62.952 63.200 0.053 0.000 0.774 53 S HN 0.612 nan 8.310 nan 0.000 0.510 54 K N 1.027 121.463 120.400 0.059 0.000 2.439 54 K HA 0.184 4.504 4.320 0.000 0.000 0.197 54 K C 1.583 178.223 176.600 0.066 0.000 1.041 54 K CA 1.254 57.572 56.287 0.051 0.000 0.970 54 K CB -0.247 32.266 32.500 0.023 0.000 0.773 54 K HN 0.768 nan 8.250 nan 0.000 0.479 55 I N -3.652 116.966 120.570 0.080 0.000 4.439 55 I HA 0.138 4.308 4.170 0.000 0.000 0.331 55 I C 0.302 176.641 176.117 0.371 0.000 1.345 55 I CA -0.597 60.751 61.300 0.079 0.000 1.193 55 I CB 0.807 38.655 38.000 -0.253 0.000 1.221 55 I HN -0.140 nan 8.210 nan 0.000 0.429 56 S N 0.549 116.449 115.700 0.334 0.000 2.709 56 S HA 0.706 5.176 4.470 0.000 0.000 0.302 56 S C -0.440 174.135 174.600 -0.042 0.000 1.127 56 S CA -0.852 57.509 58.200 0.268 0.000 0.905 56 S CB 1.927 65.323 63.200 0.327 0.000 1.151 56 S HN 0.167 nan 8.310 nan 0.000 0.510 57 M N 2.403 121.744 119.600 -0.432 0.000 2.227 57 M HA 0.361 4.841 4.480 0.000 0.000 0.316 57 M C 0.797 176.990 176.300 -0.178 0.000 1.144 57 M CA -0.536 54.542 55.300 -0.371 0.000 1.121 57 M CB 1.212 33.480 32.600 -0.554 0.000 1.440 57 M HN 0.940 nan 8.290 nan 0.000 0.473 58 S N 0.040 115.675 115.700 -0.109 0.000 2.634 58 S HA 0.147 4.618 4.470 0.000 0.000 0.261 58 S C 0.638 175.191 174.600 -0.079 0.000 1.271 58 S CA -0.599 57.564 58.200 -0.063 0.000 0.985 58 S CB 0.712 63.896 63.200 -0.027 0.000 0.968 58 S HN 0.755 nan 8.310 nan 0.000 0.568 59 E N 0.359 120.537 120.200 -0.037 0.000 2.204 59 E HA -0.135 4.215 4.350 0.000 0.000 0.194 59 E C 1.484 178.069 176.600 -0.026 0.000 0.989 59 E CA 1.248 57.636 56.400 -0.020 0.000 0.824 59 E CB -0.070 29.651 29.700 0.035 0.000 0.756 59 E HN 0.684 nan 8.360 nan 0.000 0.477 60 E N 0.661 120.847 120.200 -0.024 0.000 2.250 60 E HA -0.011 4.339 4.350 0.000 0.000 0.192 60 E C -0.004 176.578 176.600 -0.030 0.000 0.986 60 E CA 0.326 56.713 56.400 -0.022 0.000 0.849 60 E CB 0.076 29.769 29.700 -0.011 0.000 0.797 60 E HN 0.106 nan 8.360 nan 0.000 0.482 61 D N 0.624 120.999 120.400 -0.043 0.000 2.443 61 D HA 0.125 4.765 4.640 0.000 0.000 0.239 61 D C -0.046 176.222 176.300 -0.053 0.000 1.136 61 D CA 0.571 54.544 54.000 -0.047 0.000 0.879 61 D CB 0.690 41.444 40.800 -0.076 0.000 1.195 61 D HN 0.005 nan 8.370 nan 0.000 0.443 62 L N 1.346 122.551 121.223 -0.029 0.000 2.393 62 L HA 0.406 4.746 4.340 0.000 0.000 0.260 62 L C -0.512 176.364 176.870 0.009 0.000 1.002 62 L CA -0.917 53.914 54.840 -0.015 0.000 0.818 62 L CB 1.907 43.963 42.059 -0.006 0.000 1.369 62 L HN 0.072 nan 8.230 nan 0.000 0.412 63 L N 2.423 123.666 121.223 0.034 0.000 2.257 63 L HA 0.375 4.715 4.340 0.000 0.000 0.290 63 L C 0.473 177.370 176.870 0.045 0.000 1.044 63 L CA -0.383 54.487 54.840 0.050 0.000 0.810 63 L CB 0.952 43.065 42.059 0.089 0.000 1.193 63 L HN 0.630 nan 8.230 nan 0.000 0.425 64 N N 1.844 120.550 118.700 0.010 0.000 2.388 64 N HA 0.114 4.854 4.740 0.000 0.000 0.176 64 N C 0.402 175.863 175.510 -0.083 0.000 1.062 64 N CA 0.170 53.232 53.050 0.021 0.000 0.895 64 N CB 0.781 39.282 38.487 0.023 0.000 1.018 64 N HN 0.623 nan 8.380 nan 0.000 0.456 65 A N 0.756 123.450 122.820 -0.211 0.000 2.320 65 A HA 0.377 4.697 4.320 0.000 0.000 0.334 65 A C 0.158 177.297 177.584 -0.741 0.000 1.147 65 A CA -0.598 51.205 52.037 -0.391 0.000 0.820 65 A CB 1.308 20.189 19.000 -0.199 0.000 1.218 65 A HN 0.036 nan 8.150 nan 0.000 0.482 66 K N 0.489 120.291 120.400 -0.997 0.000 2.451 66 K HA 0.343 4.663 4.320 0.000 0.000 0.280 66 K C 1.165 177.584 176.600 -0.301 0.000 1.020 66 K CA 1.318 57.157 56.287 -0.747 0.000 1.008 66 K CB -0.027 32.234 32.500 -0.398 0.000 0.917 66 K HN 1.645 nan 8.250 nan 0.000 0.478 67 G N 2.638 111.331 108.800 -0.178 0.000 2.179 67 G HA2 -0.321 3.639 3.960 0.000 0.000 0.260 67 G HA3 -0.321 3.639 3.960 0.000 0.000 0.260 67 G C 0.036 174.901 174.900 -0.059 0.000 0.977 67 G CA 0.452 45.505 45.100 -0.079 0.000 0.641 67 G HN 0.719 nan 8.290 nan 0.000 0.533 68 E N 1.412 121.560 120.200 -0.086 0.000 2.392 68 E HA 0.468 4.818 4.350 0.000 0.000 0.264 68 E C 0.878 177.503 176.600 0.042 0.000 1.024 68 E CA 0.616 57.001 56.400 -0.026 0.000 0.903 68 E CB 0.359 30.036 29.700 -0.038 0.000 0.963 68 E HN 0.488 nan 8.360 nan 0.000 0.432 69 T N 0.907 115.506 114.554 0.076 0.000 2.916 69 T HA 0.527 4.877 4.350 0.000 0.000 0.292 69 T C -0.963 173.874 174.700 0.229 0.000 1.064 69 T CA -0.860 61.324 62.100 0.140 0.000 1.011 69 T CB 0.974 69.890 68.868 0.081 0.000 1.152 69 T HN 0.353 nan 8.240 nan 0.000 0.510 70 F N 1.028 121.061 119.950 0.139 0.000 2.477 70 F HA 0.598 5.125 4.527 0.000 0.000 0.335 70 F C -0.276 175.652 175.800 0.212 0.000 1.130 70 F CA -0.924 57.166 58.000 0.150 0.000 0.948 70 F CB 1.603 40.683 39.000 0.133 0.000 1.154 70 F HN 0.872 nan 8.300 nan 0.000 0.439 71 E N 5.348 125.273 120.200 -0.459 0.000 2.179 71 E HA 0.656 5.006 4.350 0.000 0.000 0.275 71 E C -1.917 174.348 176.600 -0.558 0.000 0.945 71 E CA -0.745 55.440 56.400 -0.357 0.000 0.792 71 E CB 2.108 31.680 29.700 -0.214 0.000 1.125 71 E HN 0.588 nan 8.360 nan 0.000 0.397 72 V N 2.576 122.320 119.914 -0.282 0.000 3.012 72 V HA 0.762 4.882 4.120 0.000 0.000 0.307 72 V C -1.666 174.361 176.094 -0.112 0.000 1.166 72 V CA -0.334 61.846 62.300 -0.200 0.000 0.974 72 V CB 1.966 33.761 31.823 -0.046 0.000 1.040 72 V HN 0.806 nan 8.190 nan 0.000 0.428 73 A N 6.525 129.277 122.820 -0.113 0.000 2.331 73 A HA 0.865 5.185 4.320 0.000 0.000 0.320 73 A C -1.039 176.468 177.584 -0.129 0.000 1.138 73 A CA -0.615 51.360 52.037 -0.103 0.000 0.790 73 A CB 1.024 19.973 19.000 -0.084 0.000 1.206 73 A HN 0.875 nan 8.150 nan 0.000 0.470 74 L N 2.299 123.420 121.223 -0.170 0.000 2.307 74 L HA 0.362 4.702 4.340 0.000 0.000 0.282 74 L C 0.961 177.762 176.870 -0.114 0.000 1.051 74 L CA -0.442 54.251 54.840 -0.246 0.000 0.804 74 L CB 1.771 43.516 42.059 -0.523 0.000 1.197 74 L HN 0.851 nan 8.230 nan 0.000 0.431 75 S N 0.602 116.275 115.700 -0.045 0.000 2.438 75 S HA 0.077 4.547 4.470 0.000 0.000 0.220 75 S C 0.626 175.259 174.600 0.054 0.000 1.045 75 S CA -0.087 58.114 58.200 0.002 0.000 0.940 75 S CB 0.115 63.318 63.200 0.003 0.000 0.863 75 S HN 0.648 nan 8.310 nan 0.000 0.539 76 N N 2.581 121.348 118.700 0.113 0.000 2.483 76 N HA 0.082 4.822 4.740 0.000 0.000 0.264 76 N C -0.618 174.998 175.510 0.177 0.000 1.197 76 N CA 0.369 53.492 53.050 0.121 0.000 0.927 76 N CB 0.554 39.101 38.487 0.100 0.000 1.065 76 N HN 0.297 nan 8.380 nan 0.000 0.461 77 K N 1.322 121.783 120.400 0.103 0.000 2.258 77 K HA 0.357 4.678 4.320 0.000 0.000 0.264 77 K C 0.676 177.324 176.600 0.079 0.000 1.007 77 K CA -0.248 56.102 56.287 0.105 0.000 0.941 77 K CB 0.698 33.231 32.500 0.056 0.000 0.966 77 K HN 0.789 nan 8.250 nan 0.000 0.480 78 G N 1.128 109.987 108.800 0.098 0.000 2.331 78 G HA2 -0.120 3.840 3.960 0.000 0.000 0.402 78 G HA3 -0.120 3.840 3.960 0.000 0.000 0.402 78 G C -1.519 173.429 174.900 0.080 0.000 1.275 78 G CA -0.973 44.142 45.100 0.025 0.000 1.003 78 G HN 0.536 nan 8.290 nan 0.000 0.500 79 E N -0.332 119.869 120.200 0.000 0.000 2.259 79 E HA 0.500 4.850 4.350 0.000 0.000 0.281 79 E C -1.260 175.357 176.600 0.029 0.000 1.027 79 E CA -0.094 56.346 56.400 0.065 0.000 0.838 79 E CB 1.136 30.846 29.700 0.018 0.000 1.066 79 E HN 0.366 nan 8.360 nan 0.000 0.401 80 Y N 0.819 121.182 120.300 0.103 0.000 2.332 80 Y HA 0.207 4.756 4.550 -0.000 0.000 0.326 80 Y C -0.103 175.956 175.900 0.265 0.000 0.978 80 Y CA -0.662 57.581 58.100 0.239 0.000 1.205 80 Y CB 1.784 40.462 38.460 0.363 0.000 1.131 80 Y HN 0.307 nan 8.280 nan 0.000 0.462 81 S N 5.061 120.947 115.700 0.309 0.000 2.508 81 S HA 0.734 5.204 4.470 0.000 0.000 0.284 81 S C -0.813 173.866 174.600 0.133 0.000 1.192 81 S CA -0.608 57.642 58.200 0.084 0.000 1.070 81 S CB 0.241 63.452 63.200 0.017 0.000 1.004 81 S HN 0.518 nan 8.310 nan 0.000 0.493 82 F N 0.590 120.459 119.950 -0.135 0.000 2.664 82 F HA 0.886 5.414 4.527 0.001 0.000 0.317 82 F C -1.004 174.684 175.800 -0.186 0.000 1.108 82 F CA -1.536 56.221 58.000 -0.406 0.000 0.957 82 F CB 0.994 39.345 39.000 -1.081 0.000 1.365 82 F HN 0.624 nan 8.300 nan 0.000 0.475 83 Y N -0.967 119.332 120.300 -0.002 0.000 2.670 83 Y HA 0.612 5.163 4.550 0.001 0.000 0.334 83 Y C -1.525 174.542 175.900 0.280 0.000 1.185 83 Y CA -2.223 55.965 58.100 0.147 0.000 1.053 83 Y CB 0.934 39.424 38.460 0.049 0.000 1.298 83 Y HN 1.034 nan 8.280 nan 0.000 0.459 84 C N 3.285 122.879 119.300 0.491 0.000 2.239 84 C HA 0.458 4.919 4.460 0.000 0.000 0.325 84 C C 1.816 176.966 174.990 0.267 0.000 1.231 84 C CA 0.462 59.628 59.018 0.246 0.000 1.652 84 C CB -0.679 27.142 27.740 0.135 0.000 2.284 84 C HN 1.066 nan 8.230 nan 0.000 0.499 85 S N 6.305 122.108 115.700 0.172 0.000 2.369 85 S HA -0.139 4.331 4.470 0.000 0.000 0.225 85 S C -0.516 174.117 174.600 0.054 0.000 1.043 85 S CA 2.150 60.478 58.200 0.214 0.000 1.074 85 S CB -1.733 61.553 63.200 0.144 0.000 0.962 85 S HN 0.778 nan 8.310 nan 0.000 0.433 86 P HA -0.038 nan 4.420 nan 0.000 0.222 86 P C 0.384 177.513 177.300 -0.285 0.000 1.147 86 P CA 1.441 64.359 63.100 -0.302 0.000 0.790 86 P CB -0.405 30.956 31.700 -0.566 0.000 0.780 87 H N -2.130 116.999 119.070 0.098 0.000 2.674 87 H HA 0.221 4.777 4.556 0.001 0.000 0.274 87 H C 2.017 177.391 175.328 0.077 0.000 1.121 87 H CA -0.285 55.809 56.048 0.077 0.000 1.132 87 H CB 0.303 30.115 29.762 0.083 0.000 1.606 87 H HN 0.088 nan 8.280 nan 0.000 0.558 88 Q N 1.083 120.985 119.800 0.171 0.000 2.061 88 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 88 Q C 2.383 178.416 176.000 0.055 0.000 0.984 88 Q CA 1.825 57.697 55.803 0.115 0.000 0.846 88 Q CB -0.206 28.529 28.738 -0.006 0.000 0.902 88 Q HN 0.596 nan 8.270 nan 0.000 0.421 89 G N 0.205 109.027 108.800 0.036 0.000 2.440 89 G HA2 -0.271 3.689 3.960 0.000 0.000 0.218 89 G HA3 -0.271 3.689 3.960 0.000 0.000 0.218 89 G C 1.389 176.312 174.900 0.038 0.000 1.154 89 G CA 0.880 45.992 45.100 0.021 0.000 0.767 89 G HN 0.513 nan 8.290 nan 0.000 0.552 90 A N -0.507 122.356 122.820 0.071 0.000 2.172 90 A HA 0.418 4.738 4.320 0.000 0.000 0.216 90 A C 2.018 179.630 177.584 0.047 0.000 1.154 90 A CA 1.593 53.663 52.037 0.056 0.000 0.701 90 A CB -0.405 18.636 19.000 0.068 0.000 0.789 90 A HN 1.680 nan 8.150 nan 0.000 0.465 91 G N -2.257 106.581 108.800 0.062 0.000 2.175 91 G HA2 -0.188 3.773 3.960 0.000 0.000 0.182 91 G HA3 -0.188 3.773 3.960 0.000 0.000 0.182 91 G C 0.276 175.238 174.900 0.103 0.000 1.003 91 G CA 0.101 45.237 45.100 0.060 0.000 0.666 91 G HN 0.529 nan 8.290 nan 0.000 0.506 92 M N 2.064 121.747 119.600 0.139 0.000 3.237 92 M HA 0.520 5.001 4.480 0.000 0.000 0.266 92 M C 0.396 176.950 176.300 0.423 0.000 1.456 92 M CA -0.286 55.132 55.300 0.197 0.000 1.593 92 M CB -0.061 32.575 32.600 0.061 0.000 1.129 92 M HN 0.584 nan 8.290 nan 0.000 0.547 93 V N 0.525 120.666 119.914 0.378 0.000 3.130 93 V HA 1.122 5.242 4.120 0.000 0.000 0.310 93 V C -0.378 175.614 176.094 -0.170 0.000 1.158 93 V CA -0.345 62.049 62.300 0.158 0.000 1.029 93 V CB 1.593 33.432 31.823 0.027 0.000 1.057 93 V HN 0.623 nan 8.190 nan 0.000 0.436 94 G N 0.800 109.057 108.800 -0.905 0.000 2.663 94 G HA2 0.707 4.667 3.960 0.000 0.000 0.299 94 G HA3 0.707 4.667 3.960 0.000 0.000 0.299 94 G C -1.781 172.335 174.900 -1.307 0.000 1.372 94 G CA -0.669 43.767 45.100 -1.108 0.000 0.781 94 G HN 1.047 nan 8.290 nan 0.000 0.491 95 K N -0.546 119.380 120.400 -0.790 0.000 2.565 95 K HA 0.552 4.872 4.320 0.000 0.000 0.251 95 K C -1.976 174.488 176.600 -0.227 0.000 0.956 95 K CA -0.650 55.404 56.287 -0.389 0.000 0.809 95 K CB 2.633 35.011 32.500 -0.203 0.000 1.267 95 K HN 0.630 nan 8.250 nan 0.000 0.438 96 V N 3.375 123.276 119.914 -0.021 0.000 2.513 96 V HA 0.577 4.698 4.120 0.000 0.000 0.299 96 V C -1.084 175.012 176.094 0.004 0.000 1.035 96 V CA -0.027 62.096 62.300 -0.297 0.000 0.889 96 V CB 1.934 33.496 31.823 -0.435 0.000 0.988 96 V HN 0.873 nan 8.190 nan 0.000 0.440 97 T N 6.130 120.661 114.554 -0.038 0.000 2.771 97 T HA 0.488 4.839 4.350 0.000 0.000 0.281 97 T C -0.485 174.263 174.700 0.081 0.000 0.982 97 T CA -0.259 61.886 62.100 0.074 0.000 0.978 97 T CB 1.331 70.223 68.868 0.040 0.000 0.930 97 T HN 0.528 nan 8.240 nan 0.000 0.447 98 V N 6.392 126.393 119.914 0.146 0.000 2.348 98 V HA 0.416 4.536 4.120 0.000 0.000 0.270 98 V C 0.138 176.286 176.094 0.090 0.000 1.037 98 V CA -0.851 61.512 62.300 0.105 0.000 0.872 98 V CB 0.205 32.110 31.823 0.138 0.000 1.002 98 V HN 0.930 nan 8.190 nan 0.000 0.464 99 N N 0.000 118.736 118.700 0.060 0.000 1.763 99 N HA 0.000 4.740 4.740 0.000 0.000 0.220 99 N CA 0.000 53.078 53.050 0.047 0.000 0.885 99 N CB 0.000 38.512 38.487 0.041 0.000 1.341 99 N HN 0.000 nan 8.380 nan 0.000 0.667