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 2gtz_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.306 176.300 0.009 0.000 1.140 0 M CA 0.000 55.300 55.300 0.000 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 I N 4.146 124.709 120.570 -0.012 0.000 2.826 1 I HA -0.053 4.117 4.170 -0.000 0.000 0.295 1 I C -0.197 175.957 176.117 0.063 0.000 1.213 1 I CA 1.028 62.322 61.300 -0.010 0.000 1.436 1 I CB 0.361 38.298 38.000 -0.105 0.000 1.348 1 I HN 0.583 nan 8.210 nan 0.000 0.570 2 Q N 7.019 126.877 119.800 0.096 0.000 2.331 2 Q HA 0.614 4.954 4.340 -0.000 0.000 0.272 2 Q C -1.151 174.967 176.000 0.197 0.000 1.062 2 Q CA -0.966 54.949 55.803 0.187 0.000 0.806 2 Q CB 2.883 31.714 28.738 0.156 0.000 1.312 2 Q HN 0.543 nan 8.270 nan 0.000 0.431 3 R N 0.695 121.370 120.500 0.291 0.000 2.686 3 R HA 0.507 4.847 4.340 -0.000 0.000 0.283 3 R C -0.888 175.549 176.300 0.227 0.000 0.978 3 R CA -0.709 55.525 56.100 0.223 0.000 0.897 3 R CB 2.127 32.547 30.300 0.201 0.000 1.192 3 R HN 0.468 nan 8.270 nan 0.000 0.457 4 T N 4.458 119.097 114.554 0.142 0.000 2.869 4 T HA 0.211 4.561 4.350 -0.000 0.000 0.295 4 T C -2.172 172.541 174.700 0.021 0.000 0.987 4 T CA -1.255 60.888 62.100 0.072 0.000 1.109 4 T CB 0.848 69.760 68.868 0.073 0.000 0.932 4 T HN 0.318 nan 8.240 nan 0.000 0.518 5 P HA 0.271 nan 4.420 nan 0.000 0.271 5 P C -0.706 176.593 177.300 -0.000 0.000 1.216 5 P CA -0.594 62.477 63.100 -0.048 0.000 0.771 5 P CB 0.587 32.099 31.700 -0.314 0.000 0.864 6 K N 3.185 123.615 120.400 0.050 0.000 2.262 6 K HA 0.443 4.763 4.320 -0.000 0.000 0.282 6 K C -0.095 176.532 176.600 0.045 0.000 1.066 6 K CA -0.237 56.080 56.287 0.050 0.000 0.901 6 K CB 0.008 32.549 32.500 0.069 0.000 1.089 6 K HN 0.403 nan 8.250 nan 0.000 0.476 7 I N 3.112 123.712 120.570 0.050 0.000 2.354 7 I HA 0.281 4.451 4.170 -0.000 0.000 0.292 7 I C -0.141 176.059 176.117 0.138 0.000 0.989 7 I CA -0.651 60.692 61.300 0.072 0.000 1.188 7 I CB 1.468 39.488 38.000 0.034 0.000 1.342 7 I HN 0.293 nan 8.210 nan 0.000 0.457 8 Q N 5.463 125.402 119.800 0.231 0.000 2.337 8 Q HA 0.607 4.947 4.340 -0.000 0.000 0.270 8 Q C -1.397 174.868 176.000 0.441 0.000 1.043 8 Q CA -0.830 55.157 55.803 0.306 0.000 0.794 8 Q CB 3.424 32.344 28.738 0.303 0.000 1.281 8 Q HN 0.416 nan 8.270 nan 0.000 0.446 9 V N 3.563 123.717 119.914 0.399 0.000 2.448 9 V HA 0.644 4.764 4.120 -0.000 0.000 0.295 9 V C -0.987 175.406 176.094 0.497 0.000 1.025 9 V CA -0.699 61.796 62.300 0.325 0.000 0.859 9 V CB 0.279 32.237 31.823 0.224 0.000 0.988 9 V HN 0.762 nan 8.190 nan 0.000 0.431 10 Y N 1.504 121.872 120.300 0.113 0.000 2.741 10 Y HA 0.749 5.300 4.550 0.001 0.000 0.339 10 Y C -0.349 175.548 175.900 -0.006 0.000 1.226 10 Y CA -1.298 56.927 58.100 0.209 0.000 1.072 10 Y CB 0.878 39.449 38.460 0.184 0.000 1.331 10 Y HN 0.559 nan 8.280 nan 0.000 0.453 11 S N 0.886 116.740 115.700 0.257 0.000 2.617 11 S HA 0.439 4.909 4.470 -0.000 0.000 0.283 11 S C 0.809 175.505 174.600 0.160 0.000 1.189 11 S CA -0.522 57.742 58.200 0.106 0.000 1.036 11 S CB 2.158 65.561 63.200 0.337 0.000 1.014 11 S HN 1.022 nan 8.310 nan 0.000 0.522 12 R N 0.693 121.221 120.500 0.047 0.000 2.083 12 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 12 R C 0.085 176.247 176.300 -0.230 0.000 1.137 12 R CA 1.326 57.358 56.100 -0.114 0.000 0.951 12 R CB -0.164 29.983 30.300 -0.256 0.000 0.851 12 R HN 0.773 nan 8.270 nan 0.000 0.434 13 H N -0.728 118.448 119.070 0.177 0.000 2.670 13 H HA 0.345 4.901 4.556 0.000 0.000 0.361 13 H C -2.330 173.100 175.328 0.170 0.000 1.169 13 H CA -2.819 53.314 56.048 0.141 0.000 1.198 13 H CB 1.314 31.142 29.762 0.111 0.000 1.700 13 H HN 0.013 nan 8.280 nan 0.000 0.542 14 P HA 0.001 nan 4.420 nan 0.000 0.261 14 P C -0.601 176.830 177.300 0.219 0.000 1.183 14 P CA 0.151 63.380 63.100 0.214 0.000 0.761 14 P CB 0.262 32.050 31.700 0.147 0.000 0.785 15 A N 3.354 126.331 122.820 0.263 0.000 2.450 15 A HA 0.249 4.569 4.320 -0.000 0.000 0.255 15 A C 0.261 177.932 177.584 0.145 0.000 1.096 15 A CA 0.081 52.276 52.037 0.262 0.000 0.778 15 A CB -0.161 19.135 19.000 0.492 0.000 1.031 15 A HN 0.590 nan 8.150 nan 0.000 0.494 16 E N 2.886 123.136 120.200 0.084 0.000 2.263 16 E HA 0.195 4.545 4.350 -0.000 0.000 0.268 16 E C -1.057 175.553 176.600 0.016 0.000 0.884 16 E CA -0.871 55.556 56.400 0.046 0.000 0.766 16 E CB 0.797 30.513 29.700 0.026 0.000 1.196 16 E HN 0.716 nan 8.360 nan 0.000 0.416 17 N N 2.250 120.966 118.700 0.027 0.000 2.411 17 N HA 0.100 4.840 4.740 -0.000 0.000 0.261 17 N C 0.817 176.320 175.510 -0.012 0.000 1.248 17 N CA 1.681 54.740 53.050 0.016 0.000 0.885 17 N CB 1.029 39.535 38.487 0.032 0.000 1.062 17 N HN 0.891 nan 8.380 nan 0.000 0.471 18 G N 1.064 109.841 108.800 -0.038 0.000 2.175 18 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.244 18 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.244 18 G C 0.157 175.022 174.900 -0.058 0.000 0.982 18 G CA 0.272 45.348 45.100 -0.040 0.000 0.641 18 G HN 0.641 nan 8.290 nan 0.000 0.527 19 K N 0.991 121.342 120.400 -0.081 0.000 2.358 19 K HA 0.609 4.929 4.320 -0.000 0.000 0.260 19 K C 0.448 176.966 176.600 -0.137 0.000 0.956 19 K CA -0.199 56.038 56.287 -0.082 0.000 0.834 19 K CB 1.208 33.677 32.500 -0.051 0.000 1.102 19 K HN 0.105 nan 8.250 nan 0.000 0.431 20 S N 3.020 118.648 115.700 -0.119 0.000 2.563 20 S HA 0.105 4.574 4.470 -0.000 0.000 0.284 20 S C -0.325 174.209 174.600 -0.110 0.000 1.331 20 S CA -0.019 58.087 58.200 -0.156 0.000 1.047 20 S CB 0.240 63.375 63.200 -0.109 0.000 0.859 20 S HN 0.808 nan 8.310 nan 0.000 0.514 21 N N 0.923 119.528 118.700 -0.158 0.000 3.277 21 N HA 0.454 5.194 4.740 -0.000 0.000 0.278 21 N C -2.141 173.421 175.510 0.087 0.000 1.544 21 N CA -0.526 52.563 53.050 0.065 0.000 0.869 21 N CB 0.624 39.083 38.487 -0.047 0.000 1.584 21 N HN 0.477 nan 8.380 nan 0.000 0.564 22 F N 0.795 120.881 119.950 0.227 0.000 2.520 22 F HA 0.522 5.049 4.527 -0.000 0.000 0.322 22 F C -0.083 175.678 175.800 -0.064 0.000 1.103 22 F CA -0.749 57.337 58.000 0.144 0.000 0.926 22 F CB 1.588 40.599 39.000 0.018 0.000 1.154 22 F HN 0.229 nan 8.300 nan 0.000 0.453 23 L N 4.801 125.811 121.223 -0.355 0.000 2.275 23 L HA 0.514 4.854 4.340 -0.000 0.000 0.288 23 L C -0.898 175.703 176.870 -0.448 0.000 1.046 23 L CA -0.249 54.053 54.840 -0.897 0.000 0.805 23 L CB 0.364 41.489 42.059 -1.558 0.000 1.193 23 L HN 0.443 nan 8.230 nan 0.000 0.426 24 N N 3.699 122.072 118.700 -0.545 0.000 2.362 24 N HA 0.372 5.112 4.740 -0.000 0.000 0.298 24 N C -1.356 173.924 175.510 -0.383 0.000 1.048 24 N CA -0.310 52.445 53.050 -0.491 0.000 0.858 24 N CB 1.838 39.689 38.487 -1.060 0.000 1.218 24 N HN 0.623 nan 8.380 nan 0.000 0.488 25 c N 3.953 122.524 118.600 -0.049 0.000 2.293 25 c HA 0.435 5.005 4.570 -0.000 0.000 0.323 25 c C -0.899 173.381 174.090 0.316 0.000 1.240 25 c CA -0.740 55.654 56.329 0.108 0.000 1.497 25 c CB -1.398 41.148 42.510 0.060 0.000 2.171 25 c HN 0.654 nan 8.230 nan 0.000 0.465 26 Y N 6.309 126.775 120.300 0.277 0.000 2.328 26 Y HA 0.604 5.153 4.550 -0.001 0.000 0.337 26 Y C -0.142 175.921 175.900 0.271 0.000 1.008 26 Y CA -0.599 57.697 58.100 0.325 0.000 1.129 26 Y CB 1.420 40.123 38.460 0.405 0.000 1.185 26 Y HN 0.658 nan 8.280 nan 0.000 0.476 27 V N 3.589 123.451 119.914 -0.088 0.000 2.448 27 V HA 0.906 5.026 4.120 -0.000 0.000 0.295 27 V C -0.547 175.494 176.094 -0.088 0.000 1.025 27 V CA -0.349 61.901 62.300 -0.084 0.000 0.859 27 V CB 0.783 32.544 31.823 -0.104 0.000 0.988 27 V HN 0.840 nan 8.190 nan 0.000 0.431 28 S N 2.099 117.791 115.700 -0.013 0.000 2.651 28 S HA 0.893 5.363 4.470 -0.000 0.000 0.279 28 S C 0.680 175.415 174.600 0.225 0.000 1.148 28 S CA -0.012 58.232 58.200 0.075 0.000 0.837 28 S CB 1.402 64.509 63.200 -0.155 0.000 1.138 28 S HN 2.655 nan 8.310 nan 0.000 0.478 29 G N 0.228 109.121 108.800 0.156 0.000 2.148 29 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.254 29 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.254 29 G C -0.220 174.785 174.900 0.176 0.000 0.981 29 G CA 0.501 45.679 45.100 0.130 0.000 0.670 29 G HN 1.609 nan 8.290 nan 0.000 0.528 30 F N -0.435 119.577 119.950 0.102 0.000 2.440 30 F HA 0.912 5.439 4.527 -0.000 0.000 0.328 30 F C 0.100 176.100 175.800 0.334 0.000 1.070 30 F CA -1.866 56.175 58.000 0.068 0.000 1.011 30 F CB 1.347 40.204 39.000 -0.238 0.000 1.226 30 F HN 0.178 nan 8.300 nan 0.000 0.491 31 H N 1.276 120.612 119.070 0.443 0.000 3.123 31 H HA 0.315 4.871 4.556 0.000 0.000 0.346 31 H C -2.998 172.630 175.328 0.499 0.000 1.138 31 H CA -1.456 54.875 56.048 0.471 0.000 1.273 31 H CB 3.054 32.956 29.762 0.233 0.000 1.926 31 H HN 0.470 nan 8.280 nan 0.000 0.524 32 P HA 0.037 nan 4.420 nan 0.000 0.286 32 P C 0.628 178.022 177.300 0.157 0.000 1.293 32 P CA -0.106 63.089 63.100 0.159 0.000 0.770 32 P CB 0.816 32.576 31.700 0.100 0.000 1.206 33 S N -2.809 112.717 115.700 -0.289 0.000 2.527 33 S HA 0.008 4.478 4.470 -0.000 0.000 0.222 33 S C 0.422 175.011 174.600 -0.019 0.000 0.985 33 S CA 0.117 58.034 58.200 -0.473 0.000 0.921 33 S CB -0.872 61.544 63.200 -1.306 0.000 0.772 33 S HN 0.270 nan 8.310 nan 0.000 0.529 34 D N 1.815 122.199 120.400 -0.027 0.000 2.382 34 D HA 0.449 5.089 4.640 -0.000 0.000 0.259 34 D C -0.588 175.732 176.300 0.033 0.000 1.224 34 D CA 0.514 54.498 54.000 -0.026 0.000 0.894 34 D CB 0.536 41.297 40.800 -0.066 0.000 1.127 34 D HN 0.435 nan 8.370 nan 0.000 0.487 35 I N 1.275 121.836 120.570 -0.015 0.000 2.752 35 I HA 0.207 4.377 4.170 -0.000 0.000 0.295 35 I C -1.133 174.905 176.117 -0.131 0.000 1.219 35 I CA -0.725 60.524 61.300 -0.085 0.000 1.030 35 I CB 1.817 39.615 38.000 -0.337 0.000 1.259 35 I HN 0.107 nan 8.210 nan 0.000 0.423 36 E N 5.786 125.894 120.200 -0.154 0.000 2.151 36 E HA 0.606 4.956 4.350 -0.000 0.000 0.275 36 E C -1.473 174.958 176.600 -0.281 0.000 0.936 36 E CA -0.690 55.603 56.400 -0.178 0.000 0.777 36 E CB 2.584 32.210 29.700 -0.123 0.000 1.108 36 E HN 0.264 nan 8.360 nan 0.000 0.401 37 V N 3.521 123.170 119.914 -0.441 0.000 2.623 37 V HA 0.330 4.450 4.120 -0.000 0.000 0.304 37 V C -0.832 174.942 176.094 -0.535 0.000 1.054 37 V CA -0.870 61.062 62.300 -0.613 0.000 0.882 37 V CB 1.969 33.074 31.823 -1.197 0.000 1.002 37 V HN 0.687 nan 8.190 nan 0.000 0.424 38 D N 3.828 124.044 120.400 -0.305 0.000 2.619 38 D HA 0.578 5.218 4.640 -0.000 0.000 0.241 38 D C -0.773 175.454 176.300 -0.122 0.000 1.087 38 D CA -0.353 53.540 54.000 -0.179 0.000 0.851 38 D CB 3.043 43.778 40.800 -0.109 0.000 1.474 38 D HN 0.303 nan 8.370 nan 0.000 0.478 39 L N 1.790 122.971 121.223 -0.070 0.000 2.312 39 L HA 0.467 4.807 4.340 -0.000 0.000 0.281 39 L C -0.251 176.615 176.870 -0.006 0.000 1.070 39 L CA -0.612 54.205 54.840 -0.039 0.000 0.805 39 L CB 0.956 42.986 42.059 -0.047 0.000 1.174 39 L HN 0.124 nan 8.230 nan 0.000 0.434 40 L N 3.537 124.773 121.223 0.022 0.000 2.346 40 L HA 0.544 4.884 4.340 -0.000 0.000 0.274 40 L C -0.370 176.517 176.870 0.027 0.000 1.007 40 L CA -0.652 54.198 54.840 0.017 0.000 0.818 40 L CB 1.929 43.989 42.059 0.001 0.000 1.284 40 L HN 0.493 nan 8.230 nan 0.000 0.424 41 K N 3.141 123.518 120.400 -0.038 0.000 2.394 41 K HA 0.286 4.606 4.320 -0.000 0.000 0.260 41 K C -0.424 176.069 176.600 -0.179 0.000 0.967 41 K CA -0.473 55.682 56.287 -0.219 0.000 0.855 41 K CB 0.648 33.065 32.500 -0.138 0.000 1.101 41 K HN 0.644 nan 8.250 nan 0.000 0.433 42 N N 3.242 121.813 118.700 -0.215 0.000 2.727 42 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 42 N C 0.523 175.994 175.510 -0.065 0.000 1.048 42 N CA 1.490 54.468 53.050 -0.120 0.000 0.714 42 N CB -1.345 37.078 38.487 -0.107 0.000 0.959 42 N HN 1.106 nan 8.380 nan 0.000 0.544 43 G N -1.247 107.522 108.800 -0.052 0.000 2.179 43 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.260 43 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.260 43 G C -0.160 174.724 174.900 -0.027 0.000 0.977 43 G CA 0.762 45.845 45.100 -0.029 0.000 0.641 43 G HN 0.584 nan 8.290 nan 0.000 0.533 44 E N 0.026 120.207 120.200 -0.032 0.000 2.204 44 E HA 0.465 4.815 4.350 -0.000 0.000 0.276 44 E C 0.435 177.025 176.600 -0.017 0.000 0.974 44 E CA -0.985 55.401 56.400 -0.023 0.000 0.815 44 E CB 1.361 31.048 29.700 -0.021 0.000 1.119 44 E HN 0.293 nan 8.360 nan 0.000 0.393 45 R N 3.045 123.536 120.500 -0.014 0.000 2.449 45 R HA 0.101 4.441 4.340 -0.000 0.000 0.296 45 R C -0.429 175.870 176.300 -0.001 0.000 1.047 45 R CA -0.090 56.003 56.100 -0.012 0.000 1.018 45 R CB 0.212 30.501 30.300 -0.017 0.000 0.962 45 R HN 0.501 nan 8.270 nan 0.000 0.428 46 I N 4.885 125.459 120.570 0.007 0.000 2.441 46 I HA -0.012 4.158 4.170 -0.000 0.000 0.287 46 I C 1.138 177.261 176.117 0.009 0.000 1.049 46 I CA 0.199 61.509 61.300 0.018 0.000 1.381 46 I CB 1.470 39.489 38.000 0.031 0.000 1.409 46 I HN 0.723 nan 8.210 nan 0.000 0.523 47 E N 4.380 124.586 120.200 0.009 0.000 2.318 47 E HA -0.050 4.300 4.350 -0.000 0.000 0.193 47 E C 0.870 177.473 176.600 0.004 0.000 0.998 47 E CA 0.353 56.758 56.400 0.007 0.000 0.859 47 E CB 0.202 29.905 29.700 0.006 0.000 0.812 47 E HN 0.398 nan 8.360 nan 0.000 0.492 48 K N 2.130 122.530 120.400 -0.000 0.000 3.006 48 K HA 0.131 4.451 4.320 -0.000 0.000 0.265 48 K C -1.111 175.470 176.600 -0.032 0.000 1.279 48 K CA -0.029 56.250 56.287 -0.012 0.000 1.229 48 K CB -0.004 32.491 32.500 -0.009 0.000 1.555 48 K HN -0.113 nan 8.250 nan 0.000 0.300 49 V N 1.786 121.682 119.914 -0.030 0.000 2.448 49 V HA 0.277 4.397 4.120 -0.000 0.000 0.295 49 V C -0.142 175.879 176.094 -0.122 0.000 1.025 49 V CA -0.859 61.410 62.300 -0.052 0.000 0.859 49 V CB 1.706 33.552 31.823 0.038 0.000 0.988 49 V HN 0.389 nan 8.190 nan 0.000 0.431 50 E N 2.519 122.486 120.200 -0.388 0.000 2.232 50 E HA 0.711 5.061 4.350 -0.000 0.000 0.264 50 E C -1.137 175.095 176.600 -0.614 0.000 0.973 50 E CA -0.724 55.336 56.400 -0.565 0.000 0.849 50 E CB 1.950 31.177 29.700 -0.789 0.000 1.198 50 E HN 0.975 nan 8.360 nan 0.000 0.407 51 H N -2.415 116.379 119.070 -0.459 0.000 2.985 51 H HA 0.481 5.037 4.556 -0.000 0.000 0.360 51 H C -0.837 174.429 175.328 -0.104 0.000 1.221 51 H CA -1.120 54.663 56.048 -0.441 0.000 1.121 51 H CB 0.868 29.991 29.762 -1.064 0.000 1.854 51 H HN 0.406 nan 8.280 nan 0.000 0.551 52 S N 0.435 116.205 115.700 0.116 0.000 2.624 52 S HA 0.162 4.632 4.470 -0.000 0.000 0.263 52 S C -0.347 174.327 174.600 0.124 0.000 1.287 52 S CA -0.845 57.430 58.200 0.125 0.000 0.990 52 S CB 0.517 63.830 63.200 0.188 0.000 0.950 52 S HN 0.664 nan 8.310 nan 0.000 0.561 53 D N 0.826 121.270 120.400 0.074 0.000 2.345 53 D HA 0.210 4.850 4.640 -0.000 0.000 0.247 53 D C 0.017 176.350 176.300 0.055 0.000 1.108 53 D CA -0.381 53.659 54.000 0.068 0.000 0.894 53 D CB 0.590 41.408 40.800 0.030 0.000 1.203 53 D HN 0.457 nan 8.370 nan 0.000 0.430 54 L N 1.951 123.209 121.223 0.058 0.000 2.559 54 L HA 0.105 4.445 4.340 -0.000 0.000 0.274 54 L C 0.176 177.042 176.870 -0.006 0.000 1.205 54 L CA 0.988 55.847 54.840 0.032 0.000 0.907 54 L CB 0.200 42.278 42.059 0.032 0.000 1.153 54 L HN 0.287 nan 8.230 nan 0.000 0.490 55 S N 3.824 119.415 115.700 -0.182 0.000 2.720 55 S HA 0.881 5.351 4.470 -0.000 0.000 0.287 55 S C -1.146 173.215 174.600 -0.400 0.000 1.168 55 S CA -0.486 57.500 58.200 -0.358 0.000 0.832 55 S CB 0.929 63.794 63.200 -0.559 0.000 1.166 55 S HN 0.527 nan 8.310 nan 0.000 0.493 56 F N -0.664 119.096 119.950 -0.317 0.000 2.662 56 F HA 0.840 5.366 4.527 -0.001 0.000 0.312 56 F C -0.229 175.617 175.800 0.077 0.000 1.113 56 F CA -0.911 56.973 58.000 -0.193 0.000 0.951 56 F CB 0.883 39.666 39.000 -0.363 0.000 1.344 56 F HN 0.395 nan 8.300 nan 0.000 0.462 57 S N 0.390 116.284 115.700 0.323 0.000 2.713 57 S HA 0.322 4.792 4.470 -0.000 0.000 0.277 57 S C 0.883 175.485 174.600 0.003 0.000 1.168 57 S CA -0.927 57.370 58.200 0.162 0.000 0.994 57 S CB 1.210 64.484 63.200 0.123 0.000 1.054 57 S HN 0.680 nan 8.310 nan 0.000 0.555 58 K N 1.023 121.359 120.400 -0.107 0.000 2.211 58 K HA -0.142 4.178 4.320 -0.000 0.000 0.204 58 K C 0.777 177.124 176.600 -0.422 0.000 1.047 58 K CA 1.502 57.633 56.287 -0.260 0.000 0.935 58 K CB -0.281 32.111 32.500 -0.179 0.000 0.728 58 K HN 0.613 nan 8.250 nan 0.000 0.452 59 D N -1.560 118.688 120.400 -0.254 0.000 2.325 59 D HA -0.105 4.535 4.640 -0.000 0.000 0.225 59 D C -0.093 176.151 176.300 -0.094 0.000 1.096 59 D CA -0.172 53.705 54.000 -0.204 0.000 0.844 59 D CB -0.434 40.338 40.800 -0.047 0.000 0.925 59 D HN 0.364 nan 8.370 nan 0.000 0.513 60 W N 0.022 121.296 121.300 -0.044 0.000 1.440 60 W HA -0.287 4.374 4.660 0.000 0.000 0.242 60 W C 0.442 176.740 176.519 -0.370 0.000 0.991 60 W CA 0.431 57.622 57.345 -0.257 0.000 0.407 60 W CB -2.412 26.844 29.460 -0.340 0.000 1.999 60 W HN 0.198 nan 8.180 nan 0.000 1.219 61 S N 0.801 116.494 115.700 -0.011 0.000 2.580 61 S HA 0.589 5.059 4.470 -0.000 0.000 0.274 61 S C -0.185 174.272 174.600 -0.238 0.000 1.329 61 S CA -0.565 57.581 58.200 -0.090 0.000 1.036 61 S CB 0.873 64.091 63.200 0.030 0.000 0.919 61 S HN 0.064 nan 8.310 nan 0.000 0.515 62 F N 1.608 121.365 119.950 -0.322 0.000 2.370 62 F HA 0.571 5.098 4.527 0.001 0.000 0.324 62 F C 0.224 175.717 175.800 -0.512 0.000 1.116 62 F CA -0.625 57.046 58.000 -0.547 0.000 1.123 62 F CB 0.842 39.175 39.000 -1.112 0.000 1.238 62 F HN 0.755 nan 8.300 nan 0.000 0.536 63 Y N -0.502 119.794 120.300 -0.006 0.000 2.534 63 Y HA 0.844 5.394 4.550 0.000 0.000 0.345 63 Y C -1.963 174.089 175.900 0.252 0.000 1.031 63 Y CA -1.783 56.373 58.100 0.093 0.000 1.022 63 Y CB 1.189 39.680 38.460 0.051 0.000 1.292 63 Y HN 0.456 nan 8.280 nan 0.000 0.459 64 L N 3.436 124.930 121.223 0.453 0.000 2.466 64 L HA 0.546 4.886 4.340 -0.000 0.000 0.258 64 L C -1.717 175.442 176.870 0.482 0.000 0.973 64 L CA -1.119 53.969 54.840 0.414 0.000 0.826 64 L CB 2.655 44.958 42.059 0.405 0.000 1.372 64 L HN 0.746 nan 8.230 nan 0.000 0.409 65 L N 1.862 123.363 121.223 0.463 0.000 2.333 65 L HA 0.547 4.887 4.340 -0.000 0.000 0.280 65 L C -1.493 175.585 176.870 0.347 0.000 1.004 65 L CA 0.042 55.187 54.840 0.508 0.000 0.820 65 L CB 1.181 43.487 42.059 0.411 0.000 1.247 65 L HN 0.297 nan 8.230 nan 0.000 0.416 66 Y N 5.319 125.800 120.300 0.302 0.000 2.387 66 Y HA 0.649 5.199 4.550 -0.000 0.000 0.336 66 Y C -0.736 175.289 175.900 0.208 0.000 1.067 66 Y CA -0.242 57.983 58.100 0.207 0.000 1.114 66 Y CB 1.670 40.176 38.460 0.076 0.000 1.208 66 Y HN 0.630 nan 8.280 nan 0.000 0.458 67 Y N -0.789 119.587 120.300 0.126 0.000 2.592 67 Y HA 0.745 5.295 4.550 0.000 0.000 0.334 67 Y C -1.098 174.857 175.900 0.091 0.000 1.136 67 Y CA -1.091 57.043 58.100 0.057 0.000 1.042 67 Y CB 1.896 40.385 38.460 0.047 0.000 1.325 67 Y HN 0.523 nan 8.280 nan 0.000 0.457 68 T N 1.025 115.684 114.554 0.174 0.000 2.889 68 T HA 0.258 4.608 4.350 -0.000 0.000 0.315 68 T C -1.674 172.995 174.700 -0.052 0.000 1.291 68 T CA -0.646 61.484 62.100 0.049 0.000 1.028 68 T CB 1.835 70.665 68.868 -0.063 0.000 1.235 68 T HN 0.886 nan 8.240 nan 0.000 0.491 69 E N 2.026 122.051 120.200 -0.291 0.000 2.373 69 E HA 0.531 4.881 4.350 -0.000 0.000 0.267 69 E C -0.882 175.606 176.600 -0.187 0.000 1.032 69 E CA -0.377 55.605 56.400 -0.697 0.000 0.889 69 E CB 0.411 29.702 29.700 -0.682 0.000 0.984 69 E HN 0.428 nan 8.360 nan 0.000 0.425 70 F N 0.049 119.732 119.950 -0.444 0.000 2.686 70 F HA 0.492 5.019 4.527 -0.000 0.000 0.311 70 F C -1.461 174.201 175.800 -0.230 0.000 1.128 70 F CA -1.203 56.613 58.000 -0.307 0.000 0.946 70 F CB 1.383 40.123 39.000 -0.433 0.000 1.336 70 F HN 0.119 nan 8.300 nan 0.000 0.457 71 T N 3.969 118.278 114.554 -0.408 0.000 2.864 71 T HA 0.468 4.818 4.350 -0.000 0.000 0.310 71 T C -2.832 171.625 174.700 -0.405 0.000 1.040 71 T CA -1.126 60.700 62.100 -0.457 0.000 0.977 71 T CB 1.167 69.923 68.868 -0.186 0.000 0.976 71 T HN 0.426 nan 8.240 nan 0.000 0.459 72 P HA 0.227 nan 4.420 nan 0.000 0.267 72 P C -0.041 177.293 177.300 0.056 0.000 1.200 72 P CA -0.074 62.949 63.100 -0.128 0.000 0.772 72 P CB 0.514 32.205 31.700 -0.016 0.000 0.855 73 T N -2.283 112.388 114.554 0.194 0.000 2.831 73 T HA 0.317 4.667 4.350 -0.000 0.000 0.287 73 T C 0.995 175.785 174.700 0.151 0.000 1.070 73 T CA -0.508 61.670 62.100 0.130 0.000 1.010 73 T CB 1.671 70.603 68.868 0.107 0.000 1.264 73 T HN 0.244 nan 8.240 nan 0.000 0.532 74 E N 0.930 121.186 120.200 0.095 0.000 2.051 74 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 74 E C 1.946 178.595 176.600 0.082 0.000 0.991 74 E CA 2.008 58.454 56.400 0.076 0.000 0.799 74 E CB -0.185 29.543 29.700 0.046 0.000 0.748 74 E HN 0.751 nan 8.360 nan 0.000 0.449 75 K N -0.436 120.008 120.400 0.073 0.000 2.262 75 K HA 0.036 4.356 4.320 -0.000 0.000 0.200 75 K C -0.154 176.479 176.600 0.055 0.000 1.049 75 K CA 0.523 56.842 56.287 0.053 0.000 0.979 75 K CB 0.109 32.628 32.500 0.032 0.000 0.773 75 K HN -0.046 nan 8.250 nan 0.000 0.474 76 D N 2.673 123.125 120.400 0.087 0.000 2.351 76 D HA 0.109 4.749 4.640 -0.000 0.000 0.251 76 D C -0.791 175.523 176.300 0.023 0.000 1.137 76 D CA 0.252 54.253 54.000 0.002 0.000 0.879 76 D CB 1.302 42.114 40.800 0.019 0.000 1.181 76 D HN 0.210 nan 8.370 nan 0.000 0.448 77 E N 1.481 121.604 120.200 -0.127 0.000 2.166 77 E HA 0.335 4.685 4.350 -0.000 0.000 0.275 77 E C -0.849 175.661 176.600 -0.150 0.000 0.941 77 E CA -0.616 55.786 56.400 0.004 0.000 0.784 77 E CB 1.298 31.007 29.700 0.016 0.000 1.115 77 E HN 0.334 nan 8.360 nan 0.000 0.399 78 Y N 0.762 121.224 120.300 0.270 0.000 2.524 78 Y HA 0.747 5.296 4.550 -0.000 0.000 0.344 78 Y C 0.113 176.105 175.900 0.154 0.000 1.012 78 Y CA -0.710 57.484 58.100 0.157 0.000 1.068 78 Y CB 2.227 40.712 38.460 0.042 0.000 1.249 78 Y HN 0.587 nan 8.280 nan 0.000 0.468 79 A N 0.401 123.352 122.820 0.218 0.000 2.599 79 A HA 0.671 4.991 4.320 -0.000 0.000 0.290 79 A C -1.960 175.663 177.584 0.065 0.000 1.101 79 A CA -0.741 51.379 52.037 0.138 0.000 0.674 79 A CB 1.117 20.172 19.000 0.092 0.000 1.277 79 A HN 0.831 nan 8.150 nan 0.000 0.419 80 c N 0.688 119.313 118.600 0.043 0.000 2.441 80 c HA 0.834 5.404 4.570 -0.000 0.000 0.318 80 c C -0.120 173.953 174.090 -0.027 0.000 1.222 80 c CA -0.464 55.858 56.329 -0.011 0.000 1.474 80 c CB 0.602 43.108 42.510 -0.007 0.000 2.125 80 c HN 0.921 nan 8.230 nan 0.000 0.479 81 R N 4.580 125.041 120.500 -0.064 0.000 2.338 81 R HA 0.793 5.133 4.340 -0.000 0.000 0.317 81 R C -1.640 174.592 176.300 -0.114 0.000 0.968 81 R CA -0.300 55.759 56.100 -0.068 0.000 0.849 81 R CB 1.309 31.573 30.300 -0.061 0.000 1.128 81 R HN 0.661 nan 8.270 nan 0.000 0.448 82 V N 4.248 124.101 119.914 -0.102 0.000 2.638 82 V HA 0.396 4.516 4.120 -0.000 0.000 0.306 82 V C -0.805 175.232 176.094 -0.096 0.000 1.052 82 V CA -0.957 61.259 62.300 -0.139 0.000 0.885 82 V CB 1.990 33.721 31.823 -0.153 0.000 0.999 82 V HN 0.760 nan 8.190 nan 0.000 0.424 83 N N 2.305 120.947 118.700 -0.098 0.000 2.240 83 N HA 0.590 5.330 4.740 -0.000 0.000 0.302 83 N C -1.323 174.187 175.510 -0.002 0.000 1.106 83 N CA -0.431 52.592 53.050 -0.045 0.000 0.778 83 N CB 1.811 40.267 38.487 -0.052 0.000 1.431 83 N HN 0.918 nan 8.380 nan 0.000 0.479 84 H N 1.529 120.543 119.070 -0.093 0.000 3.060 84 H HA 0.134 4.690 4.556 0.000 0.000 0.330 84 H C -0.179 175.131 175.328 -0.030 0.000 1.305 84 H CA -0.466 55.535 56.048 -0.080 0.000 1.209 84 H CB 1.445 31.146 29.762 -0.102 0.000 1.913 84 H HN 0.277 nan 8.280 nan 0.000 0.534 85 V N 3.037 122.663 119.914 -0.480 0.000 2.568 85 V HA -0.216 3.904 4.120 -0.000 0.000 0.253 85 V C 2.072 178.137 176.094 -0.048 0.000 1.072 85 V CA 3.073 65.232 62.300 -0.235 0.000 1.084 85 V CB -0.622 31.044 31.823 -0.263 0.000 0.676 85 V HN 0.881 nan 8.190 nan 0.000 0.469 86 T N -2.171 112.456 114.554 0.122 0.000 3.118 86 T HA 0.158 4.508 4.350 -0.000 0.000 0.260 86 T C 0.559 175.330 174.700 0.118 0.000 1.139 86 T CA 0.213 62.420 62.100 0.179 0.000 1.085 86 T CB -0.362 68.686 68.868 0.300 0.000 0.934 86 T HN 0.367 nan 8.240 nan 0.000 0.518 87 L N 2.455 123.737 121.223 0.099 0.000 2.287 87 L HA 0.409 4.749 4.340 -0.000 0.000 0.287 87 L C 1.578 178.464 176.870 0.027 0.000 1.022 87 L CA -0.666 54.207 54.840 0.055 0.000 0.814 87 L CB 1.716 43.804 42.059 0.049 0.000 1.217 87 L HN 0.186 nan 8.230 nan 0.000 0.420 88 S N 1.829 117.541 115.700 0.020 0.000 2.453 88 S HA -0.017 4.453 4.470 -0.000 0.000 0.231 88 S C 0.504 175.106 174.600 0.003 0.000 1.005 88 S CA 0.190 58.396 58.200 0.010 0.000 0.949 88 S CB 0.013 63.219 63.200 0.010 0.000 0.774 88 S HN 0.721 nan 8.310 nan 0.000 0.510 89 Q N -0.114 119.687 119.800 0.003 0.000 2.462 89 Q HA 0.554 4.894 4.340 -0.000 0.000 0.285 89 Q C -3.457 172.539 176.000 -0.006 0.000 1.035 89 Q CA -2.622 53.178 55.803 -0.004 0.000 0.799 89 Q CB 0.384 29.120 28.738 -0.003 0.000 1.452 89 Q HN -0.008 nan 8.270 nan 0.000 0.404 90 P HA 0.043 nan 4.420 nan 0.000 0.265 90 P C -0.948 176.342 177.300 -0.016 0.000 1.187 90 P CA 0.151 63.238 63.100 -0.022 0.000 0.766 90 P CB 0.446 32.128 31.700 -0.031 0.000 0.820 91 K N 3.049 123.437 120.400 -0.020 0.000 2.206 91 K HA 0.504 4.824 4.320 -0.000 0.000 0.264 91 K C -0.831 175.762 176.600 -0.013 0.000 0.967 91 K CA -0.513 55.768 56.287 -0.011 0.000 0.844 91 K CB 0.585 33.080 32.500 -0.009 0.000 1.099 91 K HN 0.377 nan 8.250 nan 0.000 0.441 92 I N 4.814 125.385 120.570 0.001 0.000 2.389 92 I HA 0.259 4.429 4.170 -0.000 0.000 0.288 92 I C -0.851 175.284 176.117 0.029 0.000 0.999 92 I CA -1.215 60.091 61.300 0.009 0.000 1.129 92 I CB 1.924 39.930 38.000 0.010 0.000 1.288 92 I HN 0.308 nan 8.210 nan 0.000 0.444 93 V N 6.955 126.895 119.914 0.043 0.000 2.384 93 V HA 0.301 4.421 4.120 -0.000 0.000 0.287 93 V C 0.126 176.284 176.094 0.107 0.000 1.020 93 V CA -0.907 61.436 62.300 0.072 0.000 0.850 93 V CB 1.594 33.465 31.823 0.080 0.000 0.987 93 V HN 0.644 nan 8.190 nan 0.000 0.436 94 K N 3.245 123.714 120.400 0.116 0.000 2.218 94 K HA 0.202 4.522 4.320 -0.000 0.000 0.276 94 K C -0.509 176.238 176.600 0.245 0.000 1.022 94 K CA -0.549 55.836 56.287 0.163 0.000 0.946 94 K CB 1.232 33.802 32.500 0.116 0.000 1.000 94 K HN 0.658 nan 8.250 nan 0.000 0.468 95 W N 4.125 125.485 121.300 0.099 0.000 2.381 95 W HA -0.012 4.648 4.660 -0.000 0.000 0.321 95 W C -0.415 176.175 176.519 0.119 0.000 1.407 95 W CA 0.107 57.521 57.345 0.116 0.000 1.274 95 W CB 0.218 29.760 29.460 0.137 0.000 1.310 95 W HN 0.438 nan 8.180 nan 0.000 0.551 96 D N 6.233 126.500 120.400 -0.221 0.000 2.453 96 D HA 0.157 4.797 4.640 -0.000 0.000 0.238 96 D C 1.145 177.114 176.300 -0.552 0.000 1.088 96 D CA -0.525 53.275 54.000 -0.333 0.000 0.854 96 D CB 0.977 41.715 40.800 -0.104 0.000 1.076 96 D HN 0.650 nan 8.370 nan 0.000 0.533 97 R N 1.988 121.999 120.500 -0.815 0.000 2.323 97 R HA 0.088 4.428 4.340 -0.000 0.000 0.198 97 R C -0.508 175.656 176.300 -0.227 0.000 0.988 97 R CA 0.290 56.013 56.100 -0.629 0.000 1.041 97 R CB 0.313 30.143 30.300 -0.783 0.000 0.926 97 R HN 0.118 nan 8.270 nan 0.000 0.476 98 D N 0.954 121.246 120.400 -0.180 0.000 2.463 98 D HA 0.188 4.828 4.640 -0.000 0.000 0.224 98 D C 0.291 176.562 176.300 -0.049 0.000 1.174 98 D CA -0.005 53.943 54.000 -0.088 0.000 0.829 98 D CB 0.329 41.082 40.800 -0.079 0.000 0.993 98 D HN 0.225 nan 8.370 nan 0.000 0.497 99 M N 0.000 119.577 119.600 -0.038 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 99 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 99 M CB 0.000 32.605 32.600 0.009 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411